REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2uuu_1_C DATA FIRST_RESID 12 DATA SEQUENCE HIDLYQQIKW NGWGDTRKFL HQLKPSGTIA MTTPEVSSVP LPSLRGFIKK DATA SEQUENCE ELTLPGEEDK PFVLDETPAL QIENIHVDPP KQYPEFVREL KAFFLPDQLK DATA SEQUENCE DDKLARITHT FGKSLRDLIR VRIGQVKNAP DLIVLPHSHE EVERLVQLAH DATA SEQUENCE KYNVVIIPMG GGSNIVGAIE PVSNERFTVS IDMRRMNKVL WVDRREMTAC DATA SEQUENCE IQVGIMGPEL EKQLHKQGVS LGHDPDSFEF STLGGWLATC SSGHQSDKYG DATA SEQUENCE DIEDMAVSFR TVTPTGTLEL RNXXXXGAGI NYKHIILGSE GTLGIITEAV DATA SEQUENCE MKVHAVPQAV EYYGFLFPTF AHAVSALQQI RSSEVIPTMI RVYDPEETQL DATA SEQUENCE SFAWKPSXXX XXEFTSAMVK KYLHYIRSFD FKNVCLSIIG FEGPKKVVDF DATA SEQUENCE HRTSVFDILS KNAAFGLGSA PGKTWAEKRY DLPYIRDFLL DHNMWVDVAE DATA SEQUENCE TTVSYANLQT LWKDAKQTFV KHFKDQGIPA WICAHISHTY TNGVCLYFIF DATA SEQUENCE ASKQNEXXXX XXYIEAKKLM TDIIFKYGGS LSXXXXXXXX XXXXXXXXXX DATA SEQUENCE RGWINVYRSL KETIDPKDIC NPRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 H HA 0.000 nan 4.556 nan 0.000 0.296 12 H C 0.000 175.316 175.328 -0.019 0.000 0.993 12 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 12 H CB 0.000 29.764 29.762 0.003 0.000 1.292 13 I N 4.414 124.567 120.570 -0.695 0.000 2.418 13 I HA 0.211 4.383 4.170 0.003 0.000 0.287 13 I C 0.298 176.005 176.117 -0.684 0.000 1.008 13 I CA -0.517 60.458 61.300 -0.541 0.000 1.104 13 I CB 1.367 39.200 38.000 -0.278 0.000 1.264 13 I HN 0.549 nan 8.210 nan 0.000 0.438 14 D N 4.973 125.050 120.400 -0.539 0.000 2.329 14 D HA 0.248 4.890 4.640 0.003 0.000 0.246 14 D C 1.452 177.592 176.300 -0.267 0.000 1.111 14 D CA -0.395 53.423 54.000 -0.304 0.000 0.941 14 D CB 2.179 42.932 40.800 -0.078 0.000 1.169 14 D HN 0.351 nan 8.370 nan 0.000 0.441 15 L N 1.024 122.207 121.223 -0.068 0.000 2.127 15 L HA -0.239 4.103 4.340 0.003 0.000 0.211 15 L C 2.353 179.214 176.870 -0.016 0.000 1.089 15 L CA 1.156 55.980 54.840 -0.027 0.000 0.757 15 L CB -0.479 41.598 42.059 0.031 0.000 0.899 15 L HN 0.579 nan 8.230 nan 0.000 0.434 16 Y N -0.680 119.640 120.300 0.032 0.000 2.421 16 Y HA -0.173 4.380 4.550 0.005 0.000 0.292 16 Y C 2.134 178.060 175.900 0.044 0.000 1.136 16 Y CA 0.702 58.821 58.100 0.031 0.000 1.255 16 Y CB -0.663 37.873 38.460 0.126 0.000 0.991 16 Y HN 0.195 nan 8.280 nan 0.000 0.552 17 Q N 0.190 119.678 119.800 -0.519 0.000 2.424 17 Q HA 0.006 4.348 4.340 0.003 0.000 0.204 17 Q C 1.556 177.476 176.000 -0.133 0.000 0.933 17 Q CA 0.690 56.290 55.803 -0.337 0.000 0.929 17 Q CB 0.155 28.605 28.738 -0.481 0.000 1.037 17 Q HN 0.695 nan 8.270 nan 0.000 0.511 18 Q N -0.294 119.442 119.800 -0.107 0.000 2.352 18 Q HA 0.214 4.556 4.340 0.003 0.000 0.212 18 Q C 0.019 176.001 176.000 -0.029 0.000 0.888 18 Q CA 0.203 55.978 55.803 -0.046 0.000 0.934 18 Q CB 1.065 29.782 28.738 -0.034 0.000 1.093 18 Q HN 0.260 nan 8.270 nan 0.000 0.523 19 I N 1.550 122.087 120.570 -0.054 0.000 2.404 19 I HA 0.180 4.352 4.170 0.003 0.000 0.293 19 I C -0.217 175.843 176.117 -0.096 0.000 0.992 19 I CA -0.798 60.408 61.300 -0.157 0.000 1.149 19 I CB 1.597 39.477 38.000 -0.199 0.000 1.315 19 I HN -0.144 nan 8.210 nan 0.000 0.446 20 K N 6.345 126.642 120.400 -0.172 0.000 2.484 20 K HA -0.055 4.267 4.320 0.003 0.000 0.280 20 K C 0.824 177.376 176.600 -0.080 0.000 1.013 20 K CA 0.112 56.316 56.287 -0.139 0.000 1.029 20 K CB 0.745 33.116 32.500 -0.214 0.000 0.902 20 K HN 0.747 nan 8.250 nan 0.000 0.481 21 W N 3.570 124.846 121.300 -0.040 0.000 2.905 21 W HA -0.019 4.642 4.660 0.002 0.000 0.251 21 W C 0.304 176.804 176.519 -0.032 0.000 1.305 21 W CA 0.316 57.655 57.345 -0.011 0.000 1.465 21 W CB -0.340 29.137 29.460 0.028 0.000 1.122 21 W HN 0.538 nan 8.180 nan 0.000 0.659 22 N N 0.464 118.759 118.700 -0.675 0.000 2.377 22 N HA 0.366 5.108 4.740 0.003 0.000 0.259 22 N C 0.054 175.330 175.510 -0.391 0.000 1.332 22 N CA 0.330 53.015 53.050 -0.607 0.000 0.877 22 N CB 0.360 38.196 38.487 -1.085 0.000 1.299 22 N HN 0.093 nan 8.380 nan 0.000 0.501 23 G N -1.251 107.389 108.800 -0.266 0.000 2.570 23 G HA2 0.284 4.246 3.960 0.003 0.000 0.310 23 G HA3 0.284 4.246 3.960 0.003 0.000 0.310 23 G C -2.122 172.734 174.900 -0.074 0.000 1.266 23 G CA -0.940 44.078 45.100 -0.136 0.000 0.825 23 G HN 0.127 nan 8.290 nan 0.000 0.483 24 W N 1.362 122.491 121.300 -0.285 0.000 2.469 24 W HA 0.470 5.133 4.660 0.004 0.000 0.320 24 W C 0.745 176.901 176.519 -0.606 0.000 1.086 24 W CA 0.879 57.962 57.345 -0.437 0.000 1.211 24 W CB 1.002 30.141 29.460 -0.534 0.000 1.298 24 W HN 1.703 nan 8.180 nan 0.000 0.525 25 G N 4.004 111.817 108.800 -1.644 0.000 2.562 25 G HA2 -0.323 3.639 3.960 0.003 0.000 0.250 25 G HA3 -0.323 3.639 3.960 0.003 0.000 0.250 25 G C -0.401 173.933 174.900 -0.943 0.000 1.269 25 G CA 0.111 43.884 45.100 -2.212 0.000 0.919 25 G HN 0.633 nan 8.290 nan 0.000 0.574 26 D N 1.192 121.397 120.400 -0.326 0.000 2.417 26 D HA 0.335 4.977 4.640 0.003 0.000 0.250 26 D C 2.214 178.581 176.300 0.112 0.000 1.166 26 D CA 0.918 54.951 54.000 0.055 0.000 0.881 26 D CB 0.893 41.855 40.800 0.270 0.000 1.164 26 D HN 0.810 nan 8.370 nan 0.000 0.467 27 T N 2.000 116.592 114.554 0.063 0.000 2.897 27 T HA -0.178 4.174 4.350 0.003 0.000 0.271 27 T C 1.502 176.328 174.700 0.209 0.000 1.084 27 T CA 0.962 63.122 62.100 0.100 0.000 1.123 27 T CB -0.032 68.874 68.868 0.064 0.000 0.865 27 T HN 0.422 nan 8.240 nan 0.000 0.496 28 R N 0.611 121.228 120.500 0.195 0.000 2.317 28 R HA 0.325 4.667 4.340 0.003 0.000 0.208 28 R C 0.647 177.028 176.300 0.135 0.000 0.914 28 R CA 0.099 56.321 56.100 0.203 0.000 1.060 28 R CB 0.197 30.559 30.300 0.103 0.000 1.015 28 R HN 0.371 nan 8.270 nan 0.000 0.498 29 K N 1.354 121.867 120.400 0.188 0.000 2.376 29 K HA 0.332 4.653 4.320 0.003 0.000 0.257 29 K C -1.502 175.187 176.600 0.147 0.000 0.939 29 K CA -0.670 55.593 56.287 -0.039 0.000 0.809 29 K CB 0.884 33.303 32.500 -0.136 0.000 1.121 29 K HN -0.077 nan 8.250 nan 0.000 0.425 30 F N 1.385 121.361 119.950 0.044 0.000 2.725 30 F HA 0.374 4.901 4.527 0.001 0.000 0.309 30 F C -1.779 174.173 175.800 0.254 0.000 1.132 30 F CA -1.360 56.746 58.000 0.177 0.000 0.957 30 F CB 0.713 39.821 39.000 0.181 0.000 1.286 30 F HN 0.167 nan 8.300 nan 0.000 0.440 31 L N 2.505 124.027 121.223 0.497 0.000 2.395 31 L HA 0.615 4.957 4.340 0.003 0.000 0.269 31 L C -0.573 176.725 176.870 0.715 0.000 1.133 31 L CA -0.425 54.637 54.840 0.371 0.000 0.812 31 L CB 1.188 43.294 42.059 0.079 0.000 1.125 31 L HN 1.012 nan 8.230 nan 0.000 0.452 32 H N -0.223 119.059 119.070 0.352 0.000 3.064 32 H HA 0.320 4.878 4.556 0.004 0.000 0.352 32 H C -1.297 174.244 175.328 0.356 0.000 1.260 32 H CA -0.992 55.355 56.048 0.497 0.000 1.160 32 H CB 1.199 31.249 29.762 0.481 0.000 1.879 32 H HN 0.461 nan 8.280 nan 0.000 0.544 33 Q N 2.597 122.665 119.800 0.447 0.000 2.296 33 Q HA 0.312 4.654 4.340 0.003 0.000 0.257 33 Q C -0.821 175.288 176.000 0.181 0.000 0.942 33 Q CA -0.748 55.198 55.803 0.239 0.000 0.939 33 Q CB 0.831 29.703 28.738 0.223 0.000 1.198 33 Q HN 0.597 nan 8.270 nan 0.000 0.429 34 L N 3.757 125.029 121.223 0.081 0.000 2.395 34 L HA 0.384 4.726 4.340 0.003 0.000 0.269 34 L C 0.032 176.954 176.870 0.086 0.000 1.133 34 L CA -0.415 54.478 54.840 0.089 0.000 0.812 34 L CB 0.529 42.606 42.059 0.030 0.000 1.125 34 L HN 0.446 nan 8.230 nan 0.000 0.452 35 K N 2.679 123.132 120.400 0.088 0.000 2.316 35 K HA 0.403 4.725 4.320 0.003 0.000 0.251 35 K C -1.689 174.944 176.600 0.055 0.000 0.934 35 K CA -1.497 54.832 56.287 0.070 0.000 0.802 35 K CB 1.740 34.283 32.500 0.073 0.000 1.171 35 K HN 0.369 nan 8.250 nan 0.000 0.426 36 P HA -0.003 nan 4.420 nan 0.000 0.255 36 P C 0.776 178.101 177.300 0.041 0.000 1.248 36 P CA 0.268 63.392 63.100 0.041 0.000 0.807 36 P CB 0.404 32.124 31.700 0.033 0.000 1.150 37 S N -0.141 115.582 115.700 0.038 0.000 2.419 37 S HA -0.005 4.467 4.470 0.003 0.000 0.235 37 S C 1.927 176.553 174.600 0.044 0.000 1.019 37 S CA 1.171 59.391 58.200 0.034 0.000 0.982 37 S CB -1.473 61.740 63.200 0.022 0.000 0.789 37 S HN 0.363 nan 8.310 nan 0.000 0.490 38 G N 0.521 109.353 108.800 0.053 0.000 2.184 38 G HA2 -0.274 3.688 3.960 0.003 0.000 0.264 38 G HA3 -0.274 3.688 3.960 0.003 0.000 0.264 38 G C 0.233 175.174 174.900 0.068 0.000 0.975 38 G CA 0.495 45.637 45.100 0.070 0.000 0.642 38 G HN 0.702 nan 8.290 nan 0.000 0.536 39 T N 1.451 116.026 114.554 0.035 0.000 2.916 39 T HA 0.465 4.817 4.350 0.003 0.000 0.303 39 T C 0.985 175.663 174.700 -0.038 0.000 1.025 39 T CA 0.193 62.293 62.100 0.000 0.000 1.142 39 T CB 1.204 70.058 68.868 -0.023 0.000 0.947 39 T HN 0.343 nan 8.240 nan 0.000 0.544 40 I N 2.428 122.952 120.570 -0.078 0.000 2.474 40 I HA 0.520 4.692 4.170 0.003 0.000 0.287 40 I C 0.558 176.530 176.117 -0.241 0.000 1.048 40 I CA -0.349 60.836 61.300 -0.191 0.000 1.383 40 I CB 0.808 38.611 38.000 -0.328 0.000 1.412 40 I HN 0.670 nan 8.210 nan 0.000 0.531 41 A N 6.417 129.019 122.820 -0.362 0.000 2.469 41 A HA 0.873 5.195 4.320 0.003 0.000 0.299 41 A C -0.944 176.424 177.584 -0.359 0.000 1.098 41 A CA -0.705 51.095 52.037 -0.395 0.000 0.737 41 A CB 1.768 20.479 19.000 -0.481 0.000 1.312 41 A HN 0.691 nan 8.150 nan 0.000 0.414 42 M N 1.138 120.617 119.600 -0.201 0.000 2.243 42 M HA 0.562 5.044 4.480 0.003 0.000 0.324 42 M C -0.883 175.362 176.300 -0.093 0.000 1.031 42 M CA 0.367 55.611 55.300 -0.093 0.000 0.949 42 M CB 1.673 34.221 32.600 -0.087 0.000 1.615 42 M HN 0.545 nan 8.290 nan 0.000 0.430 43 T N 3.758 118.208 114.554 -0.174 0.000 2.824 43 T HA 0.728 5.080 4.350 0.003 0.000 0.280 43 T C -0.344 174.114 174.700 -0.402 0.000 0.995 43 T CA -0.512 61.376 62.100 -0.354 0.000 1.009 43 T CB 1.026 69.431 68.868 -0.772 0.000 0.955 43 T HN 0.805 nan 8.240 nan 0.000 0.452 44 T N 0.652 115.058 114.554 -0.246 0.000 2.926 44 T HA 0.511 4.863 4.350 0.003 0.000 0.289 44 T C -2.153 172.480 174.700 -0.111 0.000 1.054 44 T CA -2.202 59.794 62.100 -0.173 0.000 1.015 44 T CB 1.434 70.232 68.868 -0.117 0.000 1.167 44 T HN 0.092 nan 8.240 nan 0.000 0.526 45 P HA -0.132 nan 4.420 nan 0.000 0.218 45 P C 1.272 178.556 177.300 -0.027 0.000 1.146 45 P CA 1.189 64.278 63.100 -0.019 0.000 0.813 45 P CB 0.150 31.855 31.700 0.008 0.000 0.778 46 E N -1.256 118.922 120.200 -0.038 0.000 2.372 46 E HA 0.069 4.421 4.350 0.003 0.000 0.201 46 E C 0.195 176.767 176.600 -0.046 0.000 0.938 46 E CA 0.542 56.921 56.400 -0.035 0.000 0.944 46 E CB 0.138 29.821 29.700 -0.028 0.000 0.937 46 E HN 0.033 nan 8.360 nan 0.000 0.495 47 V N 1.745 121.621 119.914 -0.064 0.000 2.483 47 V HA 0.335 4.457 4.120 0.003 0.000 0.297 47 V C -0.337 175.710 176.094 -0.078 0.000 1.027 47 V CA -0.985 61.274 62.300 -0.067 0.000 0.855 47 V CB 1.605 33.383 31.823 -0.076 0.000 0.995 47 V HN 0.145 nan 8.190 nan 0.000 0.424 48 S N 3.027 118.693 115.700 -0.057 0.000 2.562 48 S HA 0.445 4.917 4.470 0.003 0.000 0.275 48 S C 0.666 175.258 174.600 -0.012 0.000 1.281 48 S CA 0.239 58.412 58.200 -0.045 0.000 1.045 48 S CB 0.720 63.908 63.200 -0.020 0.000 0.962 48 S HN 1.293 nan 8.310 nan 0.000 0.503 49 S N 1.360 117.089 115.700 0.048 0.000 3.628 49 S HA -0.120 4.351 4.470 0.003 0.000 0.373 49 S C -0.080 174.500 174.600 -0.033 0.000 0.968 49 S CA 0.415 58.670 58.200 0.092 0.000 1.215 49 S CB -1.929 61.359 63.200 0.146 0.000 0.912 49 S HN 0.708 nan 8.310 nan 0.000 0.495 50 V N 2.747 122.613 119.914 -0.080 0.000 2.455 50 V HA 0.269 4.390 4.120 0.003 0.000 0.273 50 V C -1.590 174.415 176.094 -0.148 0.000 1.045 50 V CA -1.520 60.710 62.300 -0.117 0.000 0.976 50 V CB 0.612 32.349 31.823 -0.144 0.000 0.993 50 V HN 0.198 nan 8.190 nan 0.000 0.475 51 P HA 0.304 nan 4.420 nan 0.000 0.275 51 P C -0.747 176.459 177.300 -0.156 0.000 1.228 51 P CA -0.204 62.815 63.100 -0.135 0.000 0.786 51 P CB 0.562 32.203 31.700 -0.098 0.000 0.927 52 L N 4.492 125.623 121.223 -0.153 0.000 2.445 52 L HA 0.312 4.654 4.340 0.003 0.000 0.252 52 L C -1.706 175.103 176.870 -0.103 0.000 1.105 52 L CA -1.670 53.080 54.840 -0.150 0.000 0.943 52 L CB 1.463 43.431 42.059 -0.152 0.000 1.277 52 L HN 0.187 nan 8.230 nan 0.000 0.465 53 P HA -0.091 nan 4.420 nan 0.000 0.221 53 P C 1.311 178.589 177.300 -0.036 0.000 1.145 53 P CA 1.020 64.086 63.100 -0.056 0.000 0.795 53 P CB 0.457 32.125 31.700 -0.054 0.000 0.775 54 S N -1.367 114.312 115.700 -0.036 0.000 2.456 54 S HA 0.042 4.514 4.470 0.003 0.000 0.224 54 S C 1.583 176.200 174.600 0.028 0.000 1.035 54 S CA -0.010 58.187 58.200 -0.005 0.000 0.940 54 S CB -0.719 62.477 63.200 -0.007 0.000 0.799 54 S HN 0.038 nan 8.310 nan 0.000 0.508 55 L N 2.596 123.821 121.223 0.005 0.000 2.046 55 L HA 0.023 4.364 4.340 0.003 0.000 0.208 55 L C 2.309 179.219 176.870 0.066 0.000 1.077 55 L CA 1.676 56.538 54.840 0.036 0.000 0.747 55 L CB -0.490 41.562 42.059 -0.010 0.000 0.896 55 L HN 0.171 nan 8.230 nan 0.000 0.432 56 R N -0.949 119.569 120.500 0.030 0.000 2.073 56 R HA -0.140 4.201 4.340 0.003 0.000 0.234 56 R C 2.183 178.451 176.300 -0.053 0.000 1.134 56 R CA 1.511 57.646 56.100 0.058 0.000 0.952 56 R CB -0.798 29.557 30.300 0.091 0.000 0.850 56 R HN 0.495 nan 8.270 nan 0.000 0.433 57 G N -0.025 108.742 108.800 -0.054 0.000 2.422 57 G HA2 -0.311 3.651 3.960 0.003 0.000 0.218 57 G HA3 -0.311 3.651 3.960 0.003 0.000 0.218 57 G C 1.289 176.143 174.900 -0.077 0.000 1.146 57 G CA 0.648 45.684 45.100 -0.107 0.000 0.769 57 G HN 0.414 nan 8.290 nan 0.000 0.547 58 F N 1.183 121.062 119.950 -0.119 0.000 2.102 58 F HA -0.010 4.519 4.527 0.003 0.000 0.298 58 F C 2.502 178.206 175.800 -0.161 0.000 1.105 58 F CA 1.313 59.249 58.000 -0.106 0.000 1.239 58 F CB -0.079 38.874 39.000 -0.079 0.000 0.991 58 F HN 0.096 nan 8.300 nan 0.000 0.474 59 I N 0.504 121.036 120.570 -0.063 0.000 2.142 59 I HA -0.340 3.832 4.170 0.003 0.000 0.240 59 I C 2.552 178.545 176.117 -0.208 0.000 1.078 59 I CA 1.792 63.016 61.300 -0.126 0.000 1.343 59 I CB -0.711 37.349 38.000 0.101 0.000 1.046 59 I HN 0.103 nan 8.210 nan 0.000 0.405 60 K N 1.634 121.772 120.400 -0.437 0.000 2.034 60 K HA -0.330 3.992 4.320 0.003 0.000 0.214 60 K C 2.211 178.570 176.600 -0.401 0.000 1.051 60 K CA 2.445 58.212 56.287 -0.867 0.000 0.931 60 K CB -0.140 31.487 32.500 -1.455 0.000 0.715 60 K HN 0.066 nan 8.250 nan 0.000 0.446 61 K N 0.905 121.106 120.400 -0.331 0.000 2.009 61 K HA -0.166 4.156 4.320 0.003 0.000 0.210 61 K C 1.740 178.218 176.600 -0.203 0.000 1.049 61 K CA 2.093 58.245 56.287 -0.226 0.000 0.929 61 K CB -0.093 32.289 32.500 -0.197 0.000 0.714 61 K HN 0.190 nan 8.250 nan 0.000 0.440 62 E N -0.213 119.788 120.200 -0.331 0.000 2.385 62 E HA 0.049 4.401 4.350 0.003 0.000 0.194 62 E C 0.971 177.514 176.600 -0.094 0.000 1.013 62 E CA 0.603 56.848 56.400 -0.258 0.000 0.866 62 E CB 0.344 29.659 29.700 -0.642 0.000 0.832 62 E HN 0.393 nan 8.360 nan 0.000 0.500 63 L N 0.595 121.764 121.223 -0.090 0.000 3.168 63 L HA 0.199 4.541 4.340 0.003 0.000 0.277 63 L C 0.052 176.952 176.870 0.049 0.000 1.245 63 L CA -0.055 54.786 54.840 0.002 0.000 1.035 63 L CB 0.900 42.965 42.059 0.010 0.000 1.399 63 L HN -0.225 nan 8.230 nan 0.000 0.580 64 T N 1.755 116.324 114.554 0.024 0.000 2.743 64 T HA 0.263 4.614 4.350 0.003 0.000 0.293 64 T C 0.088 174.812 174.700 0.039 0.000 0.945 64 T CA -0.153 61.976 62.100 0.049 0.000 1.030 64 T CB 1.413 70.293 68.868 0.020 0.000 0.912 64 T HN 0.078 nan 8.240 nan 0.000 0.483 65 L N 6.664 127.916 121.223 0.048 0.000 2.500 65 L HA 0.193 4.535 4.340 0.003 0.000 0.272 65 L C -1.938 174.952 176.870 0.034 0.000 1.149 65 L CA -1.718 53.146 54.840 0.041 0.000 0.897 65 L CB 0.655 42.738 42.059 0.041 0.000 1.178 65 L HN 0.378 nan 8.230 nan 0.000 0.473 66 P HA 0.026 nan 4.420 nan 0.000 0.258 66 P C 0.530 177.844 177.300 0.023 0.000 1.172 66 P CA 0.823 63.938 63.100 0.026 0.000 0.762 66 P CB 0.582 32.297 31.700 0.026 0.000 0.764 67 G N 2.791 111.604 108.800 0.022 0.000 2.231 67 G HA2 -0.159 3.803 3.960 0.003 0.000 0.206 67 G HA3 -0.159 3.803 3.960 0.003 0.000 0.206 67 G C 0.311 175.225 174.900 0.022 0.000 0.996 67 G CA -0.423 44.689 45.100 0.020 0.000 0.645 67 G HN 0.515 nan 8.290 nan 0.000 0.498 68 E N 0.568 120.785 120.200 0.028 0.000 2.939 68 E HA 0.334 4.686 4.350 0.003 0.000 0.215 68 E C 0.817 177.441 176.600 0.039 0.000 1.025 68 E CA -0.089 56.331 56.400 0.033 0.000 1.259 68 E CB 0.701 30.424 29.700 0.038 0.000 1.228 68 E HN 0.577 nan 8.360 nan 0.000 0.443 69 E N 0.752 120.971 120.200 0.031 0.000 2.371 69 E HA -0.118 4.234 4.350 0.003 0.000 0.194 69 E C 1.458 178.078 176.600 0.033 0.000 1.012 69 E CA 0.744 57.162 56.400 0.030 0.000 0.860 69 E CB 0.138 29.850 29.700 0.019 0.000 0.811 69 E HN 0.269 nan 8.360 nan 0.000 0.502 70 D N 1.169 121.588 120.400 0.031 0.000 2.219 70 D HA -0.139 4.503 4.640 0.003 0.000 0.205 70 D C 0.254 176.578 176.300 0.039 0.000 0.970 70 D CA 0.611 54.630 54.000 0.031 0.000 0.851 70 D CB -0.093 40.722 40.800 0.025 0.000 0.943 70 D HN 0.033 nan 8.370 nan 0.000 0.488 71 K N 2.093 122.521 120.400 0.047 0.000 2.295 71 K HA 0.200 4.522 4.320 0.003 0.000 0.270 71 K C -2.049 174.597 176.600 0.076 0.000 1.011 71 K CA -1.362 54.957 56.287 0.053 0.000 0.953 71 K CB 0.154 32.685 32.500 0.052 0.000 0.956 71 K HN 0.145 nan 8.250 nan 0.000 0.477 72 P HA -0.065 nan 4.420 nan 0.000 0.264 72 P C -0.696 176.678 177.300 0.123 0.000 1.193 72 P CA 0.071 63.222 63.100 0.085 0.000 0.763 72 P CB 0.174 31.901 31.700 0.045 0.000 0.810 73 F N 5.105 125.064 119.950 0.014 0.000 2.438 73 F HA 0.409 4.938 4.527 0.003 0.000 0.356 73 F C -0.509 175.303 175.800 0.021 0.000 1.099 73 F CA -0.367 57.643 58.000 0.016 0.000 1.185 73 F CB 0.782 39.790 39.000 0.013 0.000 1.115 73 F HN 0.152 nan 8.300 nan 0.000 0.526 74 V N 7.956 127.459 119.914 -0.685 0.000 2.851 74 V HA 0.392 4.514 4.120 0.003 0.000 0.307 74 V C -1.547 174.155 176.094 -0.655 0.000 1.129 74 V CA -0.944 61.029 62.300 -0.546 0.000 0.932 74 V CB 1.857 33.553 31.823 -0.211 0.000 1.024 74 V HN 0.596 nan 8.190 nan 0.000 0.426 75 L N 5.807 126.735 121.223 -0.492 0.000 2.433 75 L HA 0.401 4.743 4.340 0.003 0.000 0.284 75 L C 0.194 177.012 176.870 -0.088 0.000 1.120 75 L CA 0.256 54.948 54.840 -0.248 0.000 0.879 75 L CB -0.117 41.854 42.059 -0.146 0.000 1.232 75 L HN 0.585 nan 8.230 nan 0.000 0.454 76 D N 4.255 124.605 120.400 -0.083 0.000 2.358 76 D HA 0.053 4.695 4.640 0.003 0.000 0.258 76 D C 0.392 176.667 176.300 -0.042 0.000 1.223 76 D CA 0.068 54.038 54.000 -0.050 0.000 0.886 76 D CB 0.883 41.656 40.800 -0.045 0.000 1.120 76 D HN 0.435 nan 8.370 nan 0.000 0.482 77 E N 0.783 120.950 120.200 -0.056 0.000 2.259 77 E HA 0.190 4.542 4.350 0.003 0.000 0.281 77 E C 0.069 176.579 176.600 -0.150 0.000 1.037 77 E CA -0.046 56.265 56.400 -0.148 0.000 0.854 77 E CB 0.798 30.433 29.700 -0.109 0.000 1.051 77 E HN 0.344 nan 8.360 nan 0.000 0.409 78 T N 0.546 114.970 114.554 -0.217 0.000 3.410 78 T HA 0.275 4.627 4.350 0.003 0.000 0.328 78 T C -2.391 172.206 174.700 -0.171 0.000 1.567 78 T CA -1.899 60.114 62.100 -0.144 0.000 1.626 78 T CB 0.460 69.274 68.868 -0.091 0.000 0.939 78 T HN 0.165 nan 8.240 nan 0.000 0.656 79 P HA 0.394 nan 4.420 nan 0.000 0.269 79 P C 0.199 177.432 177.300 -0.112 0.000 1.209 79 P CA -0.236 62.773 63.100 -0.152 0.000 0.776 79 P CB 0.597 32.231 31.700 -0.110 0.000 0.876 80 A N 3.275 126.020 122.820 -0.126 0.000 2.366 80 A HA 0.295 4.617 4.320 0.003 0.000 0.249 80 A C 0.493 178.056 177.584 -0.036 0.000 1.084 80 A CA -0.548 51.426 52.037 -0.106 0.000 0.794 80 A CB -0.307 18.578 19.000 -0.192 0.000 1.034 80 A HN 0.573 nan 8.150 nan 0.000 0.491 81 L N 1.222 122.458 121.223 0.021 0.000 2.426 81 L HA 0.091 4.433 4.340 0.003 0.000 0.271 81 L C 0.800 177.781 176.870 0.185 0.000 1.169 81 L CA -0.018 54.872 54.840 0.084 0.000 0.836 81 L CB 0.434 42.550 42.059 0.097 0.000 1.112 81 L HN 0.790 nan 8.230 nan 0.000 0.465 82 Q N 1.443 121.336 119.800 0.154 0.000 2.373 82 Q HA 0.040 4.382 4.340 0.003 0.000 0.255 82 Q C 1.125 177.235 176.000 0.182 0.000 0.980 82 Q CA 0.001 55.926 55.803 0.205 0.000 0.882 82 Q CB 1.415 30.216 28.738 0.106 0.000 1.249 82 Q HN 0.581 nan 8.270 nan 0.000 0.438 83 I N 1.922 122.559 120.570 0.112 0.000 2.286 83 I HA -0.270 3.902 4.170 0.003 0.000 0.248 83 I C 2.088 178.134 176.117 -0.118 0.000 1.115 83 I CA 1.338 62.508 61.300 -0.217 0.000 1.392 83 I CB 0.005 37.602 38.000 -0.672 0.000 1.065 83 I HN 0.784 nan 8.210 nan 0.000 0.418 84 E N 0.191 120.357 120.200 -0.057 0.000 2.463 84 E HA -0.218 4.134 4.350 0.003 0.000 0.201 84 E C 0.723 177.320 176.600 -0.005 0.000 1.045 84 E CA 0.886 57.264 56.400 -0.035 0.000 0.872 84 E CB -0.530 29.159 29.700 -0.019 0.000 0.797 84 E HN 0.578 nan 8.360 nan 0.000 0.538 85 N N 0.490 119.199 118.700 0.016 0.000 2.205 85 N HA 0.209 4.951 4.740 0.003 0.000 0.201 85 N C 0.218 175.761 175.510 0.055 0.000 1.128 85 N CA -0.011 53.061 53.050 0.037 0.000 0.867 85 N CB 0.876 39.389 38.487 0.044 0.000 0.996 85 N HN 0.219 nan 8.380 nan 0.000 0.503 86 I N 1.309 121.905 120.570 0.045 0.000 2.371 86 I HA 0.049 4.221 4.170 0.003 0.000 0.290 86 I C 0.375 176.538 176.117 0.076 0.000 1.028 86 I CA -0.566 60.777 61.300 0.071 0.000 1.345 86 I CB 0.540 38.578 38.000 0.062 0.000 1.407 86 I HN 0.045 nan 8.210 nan 0.000 0.501 87 H N 6.265 125.347 119.070 0.020 0.000 2.527 87 H HA 0.567 5.125 4.556 0.003 0.000 0.321 87 H C -1.347 173.994 175.328 0.021 0.000 1.087 87 H CA -0.455 55.601 56.048 0.013 0.000 1.337 87 H CB 1.056 30.826 29.762 0.014 0.000 1.440 87 H HN 0.300 nan 8.280 nan 0.000 0.490 88 V N 5.091 124.695 119.914 -0.517 0.000 2.588 88 V HA 0.127 4.249 4.120 0.003 0.000 0.304 88 V C -0.154 175.546 176.094 -0.658 0.000 1.042 88 V CA -1.162 60.892 62.300 -0.411 0.000 0.877 88 V CB 1.730 33.446 31.823 -0.180 0.000 0.996 88 V HN 0.894 nan 8.190 nan 0.000 0.425 89 D N 5.074 125.240 120.400 -0.391 0.000 2.449 89 D HA 0.154 4.796 4.640 0.003 0.000 0.236 89 D C -2.072 174.140 176.300 -0.147 0.000 1.149 89 D CA -0.389 53.501 54.000 -0.183 0.000 0.878 89 D CB 0.951 41.749 40.800 -0.004 0.000 1.198 89 D HN 0.346 nan 8.370 nan 0.000 0.446 90 P HA 0.104 nan 4.420 nan 0.000 0.268 90 P C -2.431 174.837 177.300 -0.052 0.000 1.208 90 P CA -0.889 62.173 63.100 -0.063 0.000 0.777 90 P CB -0.503 31.181 31.700 -0.025 0.000 0.875 91 P HA 0.151 nan 4.420 nan 0.000 0.269 91 P C 0.021 177.326 177.300 0.009 0.000 1.215 91 P CA -0.012 63.056 63.100 -0.053 0.000 0.780 91 P CB 0.595 32.265 31.700 -0.049 0.000 0.898 92 K N 0.928 121.331 120.400 0.006 0.000 2.230 92 K HA 0.093 4.415 4.320 0.003 0.000 0.253 92 K C 0.532 177.321 176.600 0.315 0.000 1.008 92 K CA 0.047 56.408 56.287 0.123 0.000 0.910 92 K CB 0.183 32.761 32.500 0.130 0.000 0.994 92 K HN 0.443 nan 8.250 nan 0.000 0.495 93 Q N 1.319 121.274 119.800 0.260 0.000 2.312 93 Q HA 0.247 4.589 4.340 0.003 0.000 0.263 93 Q C -1.259 174.842 176.000 0.168 0.000 0.995 93 Q CA -0.433 55.507 55.803 0.228 0.000 0.853 93 Q CB 1.749 30.553 28.738 0.109 0.000 1.300 93 Q HN 0.619 nan 8.270 nan 0.000 0.448 94 Y N 3.448 123.657 120.300 -0.152 0.000 2.516 94 Y HA 0.158 4.710 4.550 0.003 0.000 0.329 94 Y C -1.877 173.864 175.900 -0.264 0.000 1.095 94 Y CA -2.008 55.906 58.100 -0.311 0.000 1.213 94 Y CB 1.241 39.248 38.460 -0.756 0.000 1.109 94 Y HN 0.581 nan 8.280 nan 0.000 0.630 95 P HA -0.246 nan 4.420 nan 0.000 0.216 95 P C 1.048 178.296 177.300 -0.087 0.000 1.150 95 P CA 1.661 64.752 63.100 -0.015 0.000 0.837 95 P CB 0.334 32.045 31.700 0.018 0.000 0.786 96 E N -0.149 120.039 120.200 -0.020 0.000 2.072 96 E HA -0.194 4.158 4.350 0.003 0.000 0.191 96 E C 2.236 178.525 176.600 -0.518 0.000 0.985 96 E CA 0.856 57.201 56.400 -0.092 0.000 0.801 96 E CB -1.504 28.300 29.700 0.173 0.000 0.750 96 E HN 0.311 nan 8.360 nan 0.000 0.452 97 F N 2.322 121.576 119.950 -1.161 0.000 2.102 97 F HA -0.189 4.340 4.527 0.003 0.000 0.298 97 F C 2.308 177.614 175.800 -0.824 0.000 1.105 97 F CA 1.280 58.323 58.000 -1.594 0.000 1.239 97 F CB 0.031 37.955 39.000 -1.794 0.000 0.991 97 F HN -0.199 nan 8.300 nan 0.000 0.474 98 V N 1.277 120.736 119.914 -0.758 0.000 2.515 98 V HA -0.258 3.864 4.120 0.003 0.000 0.250 98 V C 2.529 178.371 176.094 -0.421 0.000 1.058 98 V CA 2.021 63.957 62.300 -0.606 0.000 1.064 98 V CB -0.826 30.803 31.823 -0.323 0.000 0.675 98 V HN 0.341 nan 8.190 nan 0.000 0.461 99 R N 0.139 120.444 120.500 -0.325 0.000 2.094 99 R HA -0.214 4.128 4.340 0.003 0.000 0.239 99 R C 2.335 178.520 176.300 -0.191 0.000 1.137 99 R CA 2.128 58.105 56.100 -0.205 0.000 0.943 99 R CB -0.237 29.981 30.300 -0.136 0.000 0.850 99 R HN 0.581 nan 8.270 nan 0.000 0.433 100 E N 0.225 120.289 120.200 -0.227 0.000 2.077 100 E HA -0.208 4.144 4.350 0.003 0.000 0.193 100 E C 2.038 178.660 176.600 0.036 0.000 0.989 100 E CA 0.934 57.302 56.400 -0.053 0.000 0.800 100 E CB -0.110 29.605 29.700 0.027 0.000 0.746 100 E HN 0.180 nan 8.360 nan 0.000 0.452 101 L N 1.762 122.856 121.223 -0.214 0.000 2.042 101 L HA -0.199 4.143 4.340 0.003 0.000 0.210 101 L C 2.009 178.924 176.870 0.075 0.000 1.076 101 L CA 1.784 56.567 54.840 -0.094 0.000 0.749 101 L CB -0.309 41.433 42.059 -0.529 0.000 0.893 101 L HN -0.045 nan 8.230 nan 0.000 0.432 102 K N -1.206 119.148 120.400 -0.077 0.000 2.280 102 K HA -0.069 4.252 4.320 0.003 0.000 0.202 102 K C 1.842 178.397 176.600 -0.074 0.000 1.047 102 K CA 1.034 57.288 56.287 -0.054 0.000 0.942 102 K CB -0.183 32.261 32.500 -0.094 0.000 0.739 102 K HN 0.401 nan 8.250 nan 0.000 0.457 103 A N -0.183 122.548 122.820 -0.148 0.000 2.123 103 A HA 0.018 4.340 4.320 0.003 0.000 0.214 103 A C 1.347 178.586 177.584 -0.575 0.000 1.152 103 A CA 0.752 52.571 52.037 -0.363 0.000 0.728 103 A CB -0.126 18.585 19.000 -0.482 0.000 0.814 103 A HN 0.179 nan 8.150 nan 0.000 0.464 104 F N -2.563 117.355 119.950 -0.053 0.000 2.712 104 F HA 0.415 4.944 4.527 0.003 0.000 0.297 104 F C 0.153 175.722 175.800 -0.386 0.000 1.114 104 F CA -0.311 57.571 58.000 -0.197 0.000 1.305 104 F CB 0.313 39.175 39.000 -0.230 0.000 1.086 104 F HN 0.015 nan 8.300 nan 0.000 0.599 105 F N 0.308 120.270 119.950 0.020 0.000 2.538 105 F HA 0.546 5.075 4.527 0.003 0.000 0.325 105 F C 0.054 175.811 175.800 -0.072 0.000 1.066 105 F CA -1.415 56.556 58.000 -0.049 0.000 0.946 105 F CB 1.069 40.023 39.000 -0.077 0.000 1.199 105 F HN -0.404 nan 8.300 nan 0.000 0.473 106 L N 3.076 124.357 121.223 0.097 0.000 2.453 106 L HA 0.244 4.586 4.340 0.003 0.000 0.261 106 L C -1.510 175.394 176.870 0.056 0.000 1.179 106 L CA -1.523 53.346 54.840 0.048 0.000 0.813 106 L CB 0.340 42.421 42.059 0.036 0.000 1.110 106 L HN 0.419 nan 8.230 nan 0.000 0.466 107 P HA -0.228 nan 4.420 nan 0.000 0.215 107 P C 0.721 178.043 177.300 0.036 0.000 1.163 107 P CA 1.495 64.609 63.100 0.024 0.000 0.894 107 P CB -0.035 31.675 31.700 0.018 0.000 0.791 108 D N -1.187 119.248 120.400 0.059 0.000 2.378 108 D HA -0.148 4.493 4.640 0.003 0.000 0.227 108 D C 1.475 177.833 176.300 0.096 0.000 1.012 108 D CA 0.824 54.877 54.000 0.087 0.000 0.905 108 D CB -0.983 39.887 40.800 0.117 0.000 0.895 108 D HN 0.292 nan 8.370 nan 0.000 0.532 109 Q N -0.512 119.324 119.800 0.060 0.000 2.408 109 Q HA 0.237 4.579 4.340 0.003 0.000 0.205 109 Q C 0.063 176.031 176.000 -0.053 0.000 0.919 109 Q CA 0.229 56.048 55.803 0.026 0.000 0.932 109 Q CB 0.596 29.357 28.738 0.038 0.000 1.058 109 Q HN 0.365 nan 8.270 nan 0.000 0.517 110 L N 1.691 122.885 121.223 -0.048 0.000 2.319 110 L HA 0.466 4.808 4.340 0.003 0.000 0.281 110 L C -0.591 176.242 176.870 -0.062 0.000 1.005 110 L CA -0.751 54.032 54.840 -0.094 0.000 0.828 110 L CB 1.102 43.100 42.059 -0.101 0.000 1.227 110 L HN -0.213 nan 8.230 nan 0.000 0.415 111 K N 2.626 122.966 120.400 -0.099 0.000 2.397 111 K HA 0.391 4.712 4.320 0.003 0.000 0.253 111 K C -0.684 175.841 176.600 -0.124 0.000 0.932 111 K CA -0.576 55.653 56.287 -0.097 0.000 0.795 111 K CB 2.767 35.183 32.500 -0.140 0.000 1.159 111 K HN 0.621 nan 8.250 nan 0.000 0.424 112 D N -0.254 120.097 120.400 -0.083 0.000 2.636 112 D HA -0.030 4.612 4.640 0.003 0.000 0.270 112 D C -0.241 176.014 176.300 -0.077 0.000 1.430 112 D CA -0.302 53.646 54.000 -0.086 0.000 0.796 112 D CB 0.170 40.943 40.800 -0.044 0.000 1.117 112 D HN 0.476 nan 8.370 nan 0.000 0.480 113 D N 0.276 120.635 120.400 -0.069 0.000 2.358 113 D HA -0.003 4.639 4.640 0.003 0.000 0.244 113 D C 1.008 177.262 176.300 -0.076 0.000 1.163 113 D CA -0.595 53.371 54.000 -0.056 0.000 0.945 113 D CB 2.324 43.108 40.800 -0.026 0.000 1.152 113 D HN -0.080 nan 8.370 nan 0.000 0.451 114 K N -0.325 120.026 120.400 -0.081 0.000 2.032 114 K HA -0.197 4.125 4.320 0.003 0.000 0.209 114 K C 2.146 178.681 176.600 -0.108 0.000 1.048 114 K CA 0.775 57.000 56.287 -0.104 0.000 0.927 114 K CB -0.267 32.160 32.500 -0.122 0.000 0.712 114 K HN 0.395 nan 8.250 nan 0.000 0.441 115 L N 1.241 122.400 121.223 -0.107 0.000 1.989 115 L HA -0.179 4.163 4.340 0.003 0.000 0.211 115 L C 2.319 179.198 176.870 0.015 0.000 1.071 115 L CA 2.329 57.121 54.840 -0.080 0.000 0.749 115 L CB -0.884 41.162 42.059 -0.022 0.000 0.890 115 L HN 0.251 nan 8.230 nan 0.000 0.431 116 A N -0.589 122.212 122.820 -0.031 0.000 1.917 116 A HA -0.271 4.051 4.320 0.003 0.000 0.219 116 A C 2.436 179.956 177.584 -0.107 0.000 1.182 116 A CA 2.168 54.043 52.037 -0.270 0.000 0.633 116 A CB -0.619 18.139 19.000 -0.402 0.000 0.819 116 A HN 0.555 nan 8.150 nan 0.000 0.448 117 R N -0.855 119.588 120.500 -0.095 0.000 2.073 117 R HA 0.053 4.395 4.340 0.003 0.000 0.229 117 R C 2.046 178.342 176.300 -0.007 0.000 1.120 117 R CA 1.425 57.479 56.100 -0.076 0.000 0.967 117 R CB -0.391 29.846 30.300 -0.105 0.000 0.862 117 R HN 0.573 nan 8.270 nan 0.000 0.436 118 I N 0.564 121.152 120.570 0.030 0.000 2.252 118 I HA -0.236 3.936 4.170 0.003 0.000 0.245 118 I C 2.225 178.468 176.117 0.209 0.000 1.102 118 I CA 1.638 63.026 61.300 0.146 0.000 1.385 118 I CB -0.443 37.645 38.000 0.147 0.000 1.064 118 I HN 0.315 nan 8.210 nan 0.000 0.414 119 T N -3.144 111.507 114.554 0.162 0.000 3.113 119 T HA -0.114 4.238 4.350 0.003 0.000 0.263 119 T C 0.894 175.468 174.700 -0.209 0.000 1.143 119 T CA 0.899 63.045 62.100 0.078 0.000 1.090 119 T CB -0.471 68.461 68.868 0.106 0.000 0.922 119 T HN 0.380 nan 8.240 nan 0.000 0.521 120 H N -0.295 118.744 119.070 -0.053 0.000 2.475 120 H HA 0.428 4.985 4.556 0.003 0.000 0.276 120 H C 1.232 176.491 175.328 -0.115 0.000 1.126 120 H CA -0.154 55.842 56.048 -0.087 0.000 1.023 120 H CB 0.656 30.329 29.762 -0.148 0.000 1.669 120 H HN 0.252 nan 8.280 nan 0.000 0.573 121 T N -1.060 113.442 114.554 -0.086 0.000 3.114 121 T HA 0.200 4.552 4.350 0.003 0.000 0.240 121 T C 0.069 174.557 174.700 -0.353 0.000 0.983 121 T CA 0.263 62.168 62.100 -0.325 0.000 1.151 121 T CB 0.387 68.886 68.868 -0.614 0.000 0.974 121 T HN 0.009 nan 8.240 nan 0.000 0.442 122 F N 1.181 121.140 119.950 0.016 0.000 2.450 122 F HA 0.658 5.187 4.527 0.003 0.000 0.332 122 F C 1.168 176.979 175.800 0.018 0.000 1.093 122 F CA -1.108 56.907 58.000 0.024 0.000 1.003 122 F CB 1.300 40.324 39.000 0.040 0.000 1.151 122 F HN 0.150 nan 8.300 nan 0.000 0.474 123 G N 1.342 110.272 108.800 0.218 0.000 2.666 123 G HA2 0.261 4.223 3.960 0.003 0.000 0.207 123 G HA3 0.261 4.223 3.960 0.003 0.000 0.207 123 G C 0.128 175.129 174.900 0.168 0.000 1.481 123 G CA -0.449 44.747 45.100 0.159 0.000 1.071 123 G HN 0.429 nan 8.290 nan 0.000 0.572 124 K N 0.412 120.913 120.400 0.170 0.000 2.646 124 K HA 0.219 4.541 4.320 0.003 0.000 0.206 124 K C 0.776 177.449 176.600 0.121 0.000 1.069 124 K CA -0.248 56.148 56.287 0.182 0.000 1.067 124 K CB 0.476 33.185 32.500 0.349 0.000 0.807 124 K HN 0.466 nan 8.250 nan 0.000 0.482 125 S N -0.119 115.637 115.700 0.092 0.000 2.614 125 S HA 0.131 4.603 4.470 0.003 0.000 0.265 125 S C 1.412 176.009 174.600 -0.006 0.000 1.303 125 S CA -0.623 57.606 58.200 0.048 0.000 1.000 125 S CB 1.045 64.278 63.200 0.056 0.000 0.935 125 S HN 0.165 nan 8.310 nan 0.000 0.551 126 L N 1.368 122.563 121.223 -0.048 0.000 2.012 126 L HA -0.055 4.287 4.340 0.003 0.000 0.210 126 L C 2.808 179.578 176.870 -0.167 0.000 1.073 126 L CA 1.967 56.730 54.840 -0.129 0.000 0.748 126 L CB -0.881 41.069 42.059 -0.183 0.000 0.891 126 L HN 0.921 nan 8.230 nan 0.000 0.431 127 R N -0.550 119.881 120.500 -0.115 0.000 2.091 127 R HA -0.191 4.151 4.340 0.003 0.000 0.238 127 R C 1.893 178.172 176.300 -0.034 0.000 1.136 127 R CA 1.962 58.017 56.100 -0.075 0.000 0.959 127 R CB -0.437 29.861 30.300 -0.002 0.000 0.856 127 R HN 0.510 nan 8.270 nan 0.000 0.437 128 D N 0.573 120.980 120.400 0.011 0.000 2.097 128 D HA -0.166 4.476 4.640 0.003 0.000 0.195 128 D C 2.045 178.230 176.300 -0.192 0.000 0.989 128 D CA 1.121 55.139 54.000 0.030 0.000 0.827 128 D CB -0.251 40.638 40.800 0.148 0.000 0.966 128 D HN 0.284 nan 8.370 nan 0.000 0.456 129 L N 0.482 121.617 121.223 -0.146 0.000 2.056 129 L HA -0.132 4.210 4.340 0.003 0.000 0.207 129 L C 2.396 179.138 176.870 -0.212 0.000 1.078 129 L CA 0.431 55.158 54.840 -0.188 0.000 0.749 129 L CB -0.273 41.711 42.059 -0.126 0.000 0.901 129 L HN 0.023 nan 8.230 nan 0.000 0.433 130 I N 0.205 120.663 120.570 -0.187 0.000 2.163 130 I HA -0.271 3.901 4.170 0.003 0.000 0.243 130 I C 2.736 178.772 176.117 -0.135 0.000 1.085 130 I CA 1.584 62.792 61.300 -0.153 0.000 1.347 130 I CB -1.093 36.806 38.000 -0.168 0.000 1.044 130 I HN 0.274 nan 8.210 nan 0.000 0.408 131 R N -0.169 120.237 120.500 -0.158 0.000 2.073 131 R HA -0.115 4.227 4.340 0.003 0.000 0.234 131 R C 2.367 178.514 176.300 -0.255 0.000 1.134 131 R CA 1.189 57.209 56.100 -0.133 0.000 0.952 131 R CB -0.675 29.614 30.300 -0.018 0.000 0.850 131 R HN 0.221 nan 8.270 nan 0.000 0.433 132 V N 1.322 120.893 119.914 -0.573 0.000 2.427 132 V HA -0.214 3.908 4.120 0.003 0.000 0.248 132 V C 1.984 177.983 176.094 -0.158 0.000 1.051 132 V CA 1.624 63.616 62.300 -0.514 0.000 1.048 132 V CB -0.263 31.080 31.823 -0.800 0.000 0.666 132 V HN 0.274 nan 8.190 nan 0.000 0.456 133 R N 0.345 120.735 120.500 -0.182 0.000 2.152 133 R HA -0.020 4.322 4.340 0.003 0.000 0.232 133 R C 1.890 178.163 176.300 -0.045 0.000 1.117 133 R CA 1.855 57.882 56.100 -0.122 0.000 0.981 133 R CB -0.365 29.848 30.300 -0.146 0.000 0.870 133 R HN 0.770 nan 8.270 nan 0.000 0.451 134 I N -3.815 116.735 120.570 -0.033 0.000 3.928 134 I HA 0.409 4.581 4.170 0.003 0.000 0.335 134 I C 0.668 176.808 176.117 0.039 0.000 1.325 134 I CA 0.234 61.538 61.300 0.006 0.000 1.107 134 I CB 0.633 38.637 38.000 0.008 0.000 1.014 134 I HN 0.132 nan 8.210 nan 0.000 0.400 135 G N 2.078 110.913 108.800 0.057 0.000 2.147 135 G HA2 -0.345 3.617 3.960 0.003 0.000 0.244 135 G HA3 -0.345 3.617 3.960 0.003 0.000 0.244 135 G C 0.205 175.181 174.900 0.127 0.000 1.005 135 G CA 0.476 45.639 45.100 0.105 0.000 0.713 135 G HN 0.695 nan 8.290 nan 0.000 0.515 136 Q N 0.330 120.199 119.800 0.116 0.000 2.553 136 Q HA 0.475 4.817 4.340 0.003 0.000 0.221 136 Q C -0.346 175.828 176.000 0.290 0.000 1.219 136 Q CA -0.341 55.556 55.803 0.157 0.000 0.955 136 Q CB 0.435 29.242 28.738 0.115 0.000 1.399 136 Q HN 0.246 nan 8.270 nan 0.000 0.551 137 V N 5.283 125.362 119.914 0.275 0.000 2.250 137 V HA 0.173 4.295 4.120 0.003 0.000 0.268 137 V C 0.358 176.527 176.094 0.126 0.000 1.043 137 V CA -0.413 62.060 62.300 0.290 0.000 0.814 137 V CB 1.016 32.994 31.823 0.259 0.000 1.072 137 V HN 0.702 nan 8.190 nan 0.000 0.451 138 K N 1.527 121.977 120.400 0.083 0.000 2.242 138 K HA 0.227 4.549 4.320 0.003 0.000 0.200 138 K C 0.393 176.982 176.600 -0.017 0.000 1.050 138 K CA 0.522 56.835 56.287 0.043 0.000 0.981 138 K CB 0.328 32.858 32.500 0.050 0.000 0.795 138 K HN 0.477 nan 8.250 nan 0.000 0.477 139 N N 0.991 119.644 118.700 -0.079 0.000 2.762 139 N HA 0.217 4.959 4.740 0.003 0.000 0.252 139 N C -1.423 173.985 175.510 -0.169 0.000 1.269 139 N CA -0.124 52.861 53.050 -0.107 0.000 0.799 139 N CB 1.728 40.159 38.487 -0.093 0.000 1.173 139 N HN 0.039 nan 8.380 nan 0.000 0.516 140 A N 2.129 124.856 122.820 -0.156 0.000 2.322 140 A HA 0.623 4.945 4.320 0.003 0.000 0.269 140 A C -2.019 175.461 177.584 -0.173 0.000 1.094 140 A CA -1.054 50.878 52.037 -0.175 0.000 0.807 140 A CB 0.168 19.084 19.000 -0.140 0.000 1.047 140 A HN 0.220 nan 8.150 nan 0.000 0.487 141 P HA 0.130 nan 4.420 nan 0.000 0.272 141 P C -0.450 176.688 177.300 -0.270 0.000 1.240 141 P CA -0.160 62.812 63.100 -0.213 0.000 0.791 141 P CB 0.691 32.286 31.700 -0.174 0.000 0.978 142 D N -0.353 119.791 120.400 -0.427 0.000 2.305 142 D HA 0.110 4.752 4.640 0.003 0.000 0.206 142 D C 0.462 176.550 176.300 -0.352 0.000 0.974 142 D CA 1.010 54.700 54.000 -0.516 0.000 0.871 142 D CB 0.308 40.435 40.800 -1.123 0.000 0.947 142 D HN 0.138 nan 8.370 nan 0.000 0.516 143 L N 0.129 121.173 121.223 -0.297 0.000 2.612 143 L HA 0.349 4.691 4.340 0.003 0.000 0.256 143 L C -2.044 174.720 176.870 -0.177 0.000 0.949 143 L CA -0.648 54.110 54.840 -0.137 0.000 0.867 143 L CB 2.252 44.362 42.059 0.086 0.000 1.417 143 L HN -0.329 nan 8.230 nan 0.000 0.414 144 I N 3.875 124.309 120.570 -0.227 0.000 2.406 144 I HA 0.638 4.810 4.170 0.003 0.000 0.290 144 I C -0.727 175.243 176.117 -0.245 0.000 0.999 144 I CA -0.465 60.637 61.300 -0.330 0.000 1.124 144 I CB 1.981 39.602 38.000 -0.632 0.000 1.289 144 I HN 0.243 nan 8.210 nan 0.000 0.441 145 V N 7.242 127.026 119.914 -0.217 0.000 2.555 145 V HA 0.479 4.601 4.120 0.003 0.000 0.302 145 V C -0.432 175.573 176.094 -0.149 0.000 1.038 145 V CA -0.634 61.520 62.300 -0.243 0.000 0.887 145 V CB 1.862 33.462 31.823 -0.371 0.000 0.991 145 V HN 0.392 nan 8.190 nan 0.000 0.434 146 L N 7.394 128.564 121.223 -0.088 0.000 2.356 146 L HA 0.441 4.783 4.340 0.003 0.000 0.264 146 L C -2.313 174.607 176.870 0.083 0.000 1.029 146 L CA -1.294 53.572 54.840 0.044 0.000 0.897 146 L CB 1.430 43.569 42.059 0.134 0.000 1.256 146 L HN 0.436 nan 8.230 nan 0.000 0.444 147 P HA 0.074 nan 4.420 nan 0.000 0.272 147 P C -0.116 177.327 177.300 0.239 0.000 1.223 147 P CA 0.029 63.247 63.100 0.196 0.000 0.784 147 P CB 0.814 32.632 31.700 0.196 0.000 0.923 148 H N -1.039 118.102 119.070 0.120 0.000 2.622 148 H HA 0.185 4.743 4.556 0.003 0.000 0.269 148 H C 0.640 175.996 175.328 0.047 0.000 0.977 148 H CA -0.231 55.853 56.048 0.060 0.000 1.179 148 H CB 0.630 30.411 29.762 0.032 0.000 1.458 148 H HN 0.530 nan 8.280 nan 0.000 0.531 149 S N -1.685 114.114 115.700 0.165 0.000 2.587 149 S HA 0.002 4.474 4.470 0.003 0.000 0.269 149 S C 0.241 174.911 174.600 0.116 0.000 1.154 149 S CA -0.859 57.416 58.200 0.126 0.000 0.824 149 S CB 1.827 65.090 63.200 0.105 0.000 1.118 149 S HN 0.283 nan 8.310 nan 0.000 0.462 150 H N 1.107 120.204 119.070 0.044 0.000 2.319 150 H HA -0.100 4.458 4.556 0.003 0.000 0.297 150 H C 1.451 176.797 175.328 0.030 0.000 1.097 150 H CA 2.877 58.948 56.048 0.038 0.000 1.285 150 H CB -0.092 29.689 29.762 0.033 0.000 1.368 150 H HN 0.748 nan 8.280 nan 0.000 0.495 151 E N 0.315 120.557 120.200 0.070 0.000 2.110 151 E HA -0.129 4.222 4.350 0.003 0.000 0.193 151 E C 2.229 178.783 176.600 -0.077 0.000 0.988 151 E CA 1.380 57.779 56.400 -0.001 0.000 0.804 151 E CB -0.037 29.691 29.700 0.046 0.000 0.745 151 E HN 0.666 nan 8.360 nan 0.000 0.458 152 E N -0.025 120.141 120.200 -0.056 0.000 2.106 152 E HA -0.122 4.230 4.350 0.003 0.000 0.192 152 E C 2.065 178.709 176.600 0.074 0.000 0.984 152 E CA 1.047 57.408 56.400 -0.065 0.000 0.806 152 E CB 0.048 29.710 29.700 -0.064 0.000 0.750 152 E HN 0.088 nan 8.360 nan 0.000 0.458 153 V N 1.846 121.771 119.914 0.019 0.000 2.287 153 V HA -0.279 3.843 4.120 0.003 0.000 0.248 153 V C 2.061 178.117 176.094 -0.063 0.000 1.053 153 V CA 1.922 64.218 62.300 -0.007 0.000 1.027 153 V CB -0.559 31.226 31.823 -0.063 0.000 0.646 153 V HN 0.250 nan 8.190 nan 0.000 0.447 154 E N 0.048 120.144 120.200 -0.172 0.000 2.070 154 E HA -0.317 4.035 4.350 0.003 0.000 0.197 154 E C 2.386 178.935 176.600 -0.086 0.000 1.004 154 E CA 1.680 57.991 56.400 -0.148 0.000 0.805 154 E CB -0.253 29.342 29.700 -0.175 0.000 0.744 154 E HN 0.391 nan 8.360 nan 0.000 0.451 155 R N 1.177 121.620 120.500 -0.095 0.000 2.073 155 R HA -0.149 4.193 4.340 0.003 0.000 0.234 155 R C 2.210 178.505 176.300 -0.008 0.000 1.134 155 R CA 1.055 57.070 56.100 -0.142 0.000 0.952 155 R CB -0.748 29.377 30.300 -0.292 0.000 0.850 155 R HN 0.180 nan 8.270 nan 0.000 0.433 156 L N -0.086 121.217 121.223 0.133 0.000 2.017 156 L HA -0.083 4.258 4.340 0.003 0.000 0.208 156 L C 2.067 179.013 176.870 0.126 0.000 1.073 156 L CA 1.656 56.597 54.840 0.169 0.000 0.745 156 L CB -0.600 41.549 42.059 0.149 0.000 0.894 156 L HN 0.113 nan 8.230 nan 0.000 0.432 157 V N -0.138 119.820 119.914 0.073 0.000 2.358 157 V HA -0.272 3.850 4.120 0.003 0.000 0.246 157 V C 2.610 178.755 176.094 0.086 0.000 1.047 157 V CA 1.853 64.193 62.300 0.066 0.000 1.035 157 V CB -0.777 31.058 31.823 0.021 0.000 0.658 157 V HN 0.643 nan 8.190 nan 0.000 0.452 158 Q N 0.060 119.889 119.800 0.049 0.000 2.061 158 Q HA -0.214 4.127 4.340 0.003 0.000 0.204 158 Q C 2.257 178.340 176.000 0.139 0.000 0.984 158 Q CA 1.992 57.830 55.803 0.058 0.000 0.846 158 Q CB -0.243 28.487 28.738 -0.014 0.000 0.902 158 Q HN 0.605 nan 8.270 nan 0.000 0.421 159 L N 0.313 121.633 121.223 0.162 0.000 2.017 159 L HA -0.195 4.147 4.340 0.003 0.000 0.208 159 L C 2.705 179.825 176.870 0.417 0.000 1.073 159 L CA 1.260 56.296 54.840 0.327 0.000 0.745 159 L CB -0.752 41.493 42.059 0.310 0.000 0.894 159 L HN 0.255 nan 8.230 nan 0.000 0.432 160 A N -0.581 122.418 122.820 0.298 0.000 1.908 160 A HA -0.316 4.006 4.320 0.003 0.000 0.218 160 A C 2.093 179.725 177.584 0.081 0.000 1.181 160 A CA 2.082 54.178 52.037 0.098 0.000 0.627 160 A CB -0.919 18.123 19.000 0.069 0.000 0.818 160 A HN 0.561 nan 8.150 nan 0.000 0.445 161 H N -0.067 119.028 119.070 0.042 0.000 2.319 161 H HA -0.141 4.417 4.556 0.003 0.000 0.299 161 H C 2.066 177.394 175.328 -0.001 0.000 1.092 161 H CA 2.270 58.326 56.048 0.014 0.000 1.302 161 H CB -0.118 29.647 29.762 0.006 0.000 1.373 161 H HN 0.475 nan 8.280 nan 0.000 0.497 162 K N -0.617 119.792 120.400 0.014 0.000 2.063 162 K HA -0.209 4.113 4.320 0.003 0.000 0.208 162 K C 1.042 177.460 176.600 -0.303 0.000 1.048 162 K CA 1.862 58.056 56.287 -0.155 0.000 0.928 162 K CB -0.187 32.239 32.500 -0.124 0.000 0.713 162 K HN 0.426 nan 8.250 nan 0.000 0.442 163 Y N 0.298 120.547 120.300 -0.086 0.000 2.457 163 Y HA 0.118 4.670 4.550 0.004 0.000 0.263 163 Y C 0.213 176.084 175.900 -0.049 0.000 1.164 163 Y CA -0.082 57.956 58.100 -0.103 0.000 1.274 163 Y CB 0.276 38.537 38.460 -0.331 0.000 1.097 163 Y HN 0.210 nan 8.280 nan 0.000 0.523 164 N N 0.720 119.411 118.700 -0.015 0.000 2.708 164 N HA -0.172 4.569 4.740 0.003 0.000 0.255 164 N C -1.573 173.953 175.510 0.026 0.000 1.046 164 N CA 0.379 53.418 53.050 -0.017 0.000 0.715 164 N CB -1.250 37.231 38.487 -0.010 0.000 0.895 164 N HN 0.024 nan 8.380 nan 0.000 0.545 165 V N 1.308 121.179 119.914 -0.072 0.000 2.398 165 V HA 0.369 4.491 4.120 0.003 0.000 0.286 165 V C 0.827 176.890 176.094 -0.052 0.000 1.026 165 V CA -0.957 61.273 62.300 -0.116 0.000 0.868 165 V CB 1.863 33.352 31.823 -0.556 0.000 0.982 165 V HN 0.117 nan 8.190 nan 0.000 0.443 166 V N 6.950 126.859 119.914 -0.008 0.000 2.599 166 V HA 0.171 4.293 4.120 0.003 0.000 0.300 166 V C 0.166 176.255 176.094 -0.009 0.000 1.034 166 V CA 0.346 62.642 62.300 -0.006 0.000 1.115 166 V CB 0.589 32.405 31.823 -0.012 0.000 0.934 166 V HN 0.751 nan 8.190 nan 0.000 0.485 167 I N 3.575 124.148 120.570 0.006 0.000 2.465 167 I HA 0.693 4.865 4.170 0.003 0.000 0.291 167 I C -0.791 175.333 176.117 0.011 0.000 1.014 167 I CA -0.703 60.604 61.300 0.012 0.000 1.093 167 I CB 1.947 39.964 38.000 0.029 0.000 1.267 167 I HN 0.340 nan 8.210 nan 0.000 0.431 168 I N 6.684 127.256 120.570 0.004 0.000 2.439 168 I HA 0.401 4.573 4.170 0.003 0.000 0.283 168 I C -2.424 173.703 176.117 0.017 0.000 1.023 168 I CA -1.980 59.326 61.300 0.010 0.000 1.100 168 I CB 2.091 40.091 38.000 -0.001 0.000 1.238 168 I HN 0.376 nan 8.210 nan 0.000 0.445 169 P HA 0.229 nan 4.420 nan 0.000 0.275 169 P C -0.982 176.334 177.300 0.027 0.000 1.228 169 P CA -0.436 62.678 63.100 0.023 0.000 0.786 169 P CB 1.250 32.960 31.700 0.018 0.000 0.927 170 M N 1.945 121.566 119.600 0.035 0.000 2.327 170 M HA 0.657 5.139 4.480 0.003 0.000 0.298 170 M C -0.141 176.169 176.300 0.017 0.000 1.065 170 M CA -0.190 55.131 55.300 0.034 0.000 0.916 170 M CB 2.165 34.805 32.600 0.066 0.000 1.630 170 M HN 0.384 nan 8.290 nan 0.000 0.442 171 G N 1.808 110.604 108.800 -0.008 0.000 3.223 171 G HA2 0.379 4.341 3.960 0.003 0.000 0.198 171 G HA3 0.379 4.341 3.960 0.003 0.000 0.198 171 G C 0.669 175.551 174.900 -0.030 0.000 1.980 171 G CA 0.113 45.189 45.100 -0.040 0.000 0.828 171 G HN 0.924 nan 8.290 nan 0.000 0.680 172 G N -0.312 108.468 108.800 -0.034 0.000 2.650 172 G HA2 0.335 4.297 3.960 0.003 0.000 0.214 172 G HA3 0.335 4.297 3.960 0.003 0.000 0.214 172 G C 1.346 176.238 174.900 -0.013 0.000 1.136 172 G CA 0.932 46.021 45.100 -0.019 0.000 0.789 172 G HN 1.829 nan 8.290 nan 0.000 0.536 173 G N 0.261 109.066 108.800 0.009 0.000 2.258 173 G HA2 -0.282 3.680 3.960 0.003 0.000 0.274 173 G HA3 -0.282 3.680 3.960 0.003 0.000 0.274 173 G C 1.283 176.233 174.900 0.083 0.000 1.021 173 G CA 1.319 46.434 45.100 0.025 0.000 0.798 173 G HN 1.352 nan 8.290 nan 0.000 0.507 174 S N -0.801 114.982 115.700 0.138 0.000 2.548 174 S HA 0.102 4.573 4.470 0.003 0.000 0.215 174 S C 0.949 175.707 174.600 0.263 0.000 0.976 174 S CA 0.498 58.859 58.200 0.269 0.000 0.908 174 S CB -0.073 63.363 63.200 0.393 0.000 0.781 174 S HN 1.231 nan 8.310 nan 0.000 0.519 175 N N 1.904 120.719 118.700 0.191 0.000 2.374 175 N HA 0.115 4.857 4.740 0.003 0.000 0.241 175 N C 0.527 176.128 175.510 0.152 0.000 1.262 175 N CA 0.075 53.226 53.050 0.168 0.000 0.880 175 N CB 0.090 38.656 38.487 0.132 0.000 1.105 175 N HN 0.514 nan 8.380 nan 0.000 0.438 176 I N -1.525 119.126 120.570 0.136 0.000 3.927 176 I HA 0.217 4.388 4.170 0.003 0.000 0.332 176 I C 0.215 176.387 176.117 0.092 0.000 1.485 176 I CA -0.596 60.771 61.300 0.112 0.000 1.131 176 I CB 0.382 38.444 38.000 0.104 0.000 1.092 176 I HN 0.480 nan 8.210 nan 0.000 0.410 177 V N -2.036 117.932 119.914 0.090 0.000 3.276 177 V HA 0.645 4.767 4.120 0.003 0.000 0.319 177 V C 1.245 177.378 176.094 0.065 0.000 1.427 177 V CA 0.205 62.549 62.300 0.074 0.000 1.102 177 V CB -0.508 31.356 31.823 0.070 0.000 1.020 177 V HN 0.549 nan 8.190 nan 0.000 0.456 178 G N 0.625 109.469 108.800 0.073 0.000 2.198 178 G HA2 -0.225 3.736 3.960 0.003 0.000 0.260 178 G HA3 -0.225 3.736 3.960 0.003 0.000 0.260 178 G C 0.979 175.906 174.900 0.045 0.000 1.025 178 G CA 0.524 45.660 45.100 0.060 0.000 0.769 178 G HN 1.497 nan 8.290 nan 0.000 0.507 179 A N -0.172 122.680 122.820 0.053 0.000 2.015 179 A HA 0.286 4.608 4.320 0.003 0.000 0.219 179 A C 2.252 179.856 177.584 0.034 0.000 1.163 179 A CA 1.813 53.877 52.037 0.046 0.000 0.646 179 A CB -0.274 18.760 19.000 0.057 0.000 0.806 179 A HN 1.572 nan 8.150 nan 0.000 0.448 180 I N -3.469 117.118 120.570 0.028 0.000 3.860 180 I HA 0.263 4.435 4.170 0.003 0.000 0.319 180 I C 0.577 176.681 176.117 -0.022 0.000 1.279 180 I CA -0.113 61.192 61.300 0.009 0.000 1.220 180 I CB 0.053 38.060 38.000 0.011 0.000 1.027 180 I HN 0.153 nan 8.210 nan 0.000 0.428 181 E N 3.602 123.784 120.200 -0.031 0.000 2.290 181 E HA 0.262 4.614 4.350 0.003 0.000 0.277 181 E C -2.102 174.456 176.600 -0.069 0.000 1.035 181 E CA -2.154 54.197 56.400 -0.082 0.000 0.873 181 E CB 0.605 30.257 29.700 -0.080 0.000 1.029 181 E HN 0.155 nan 8.360 nan 0.000 0.419 182 P HA -0.081 nan 4.420 nan 0.000 0.267 182 P C -0.068 177.196 177.300 -0.059 0.000 1.200 182 P CA -0.033 63.022 63.100 -0.075 0.000 0.772 182 P CB 0.999 32.639 31.700 -0.101 0.000 0.855 183 V N 0.605 120.497 119.914 -0.037 0.000 2.908 183 V HA 0.030 4.152 4.120 0.003 0.000 0.240 183 V C 1.160 177.241 176.094 -0.022 0.000 1.117 183 V CA 1.031 63.318 62.300 -0.022 0.000 1.133 183 V CB 0.081 31.902 31.823 -0.005 0.000 0.857 183 V HN 0.530 nan 8.190 nan 0.000 0.478 184 S N 1.505 117.191 115.700 -0.024 0.000 2.646 184 S HA 0.260 4.732 4.470 0.003 0.000 0.276 184 S C 0.701 175.277 174.600 -0.039 0.000 1.222 184 S CA -0.405 57.781 58.200 -0.024 0.000 1.014 184 S CB 0.699 63.890 63.200 -0.016 0.000 0.991 184 S HN 0.652 nan 8.310 nan 0.000 0.533 185 N N 1.718 120.397 118.700 -0.034 0.000 2.235 185 N HA 0.096 4.837 4.740 0.003 0.000 0.231 185 N C 0.553 176.044 175.510 -0.031 0.000 1.177 185 N CA -0.333 52.691 53.050 -0.043 0.000 0.874 185 N CB 0.358 38.821 38.487 -0.039 0.000 1.097 185 N HN 0.510 nan 8.380 nan 0.000 0.518 186 E N 1.366 121.552 120.200 -0.024 0.000 2.076 186 E HA 0.088 4.440 4.350 0.003 0.000 0.190 186 E C 0.160 176.750 176.600 -0.017 0.000 0.979 186 E CA 0.676 57.065 56.400 -0.019 0.000 0.807 186 E CB 0.416 30.107 29.700 -0.015 0.000 0.761 186 E HN 0.402 nan 8.360 nan 0.000 0.454 187 R N -0.570 119.925 120.500 -0.008 0.000 2.643 187 R HA 0.225 4.567 4.340 0.003 0.000 0.272 187 R C -0.327 176.005 176.300 0.054 0.000 0.995 187 R CA -0.854 55.257 56.100 0.019 0.000 1.032 187 R CB 0.836 31.150 30.300 0.024 0.000 1.126 187 R HN -0.071 nan 8.270 nan 0.000 0.505 188 F N 1.141 121.069 119.950 -0.035 0.000 2.578 188 F HA -0.007 4.521 4.527 0.003 0.000 0.376 188 F C 0.474 176.256 175.800 -0.030 0.000 1.085 188 F CA 1.047 59.051 58.000 0.007 0.000 1.260 188 F CB 0.732 39.822 39.000 0.150 0.000 1.095 188 F HN 0.287 nan 8.300 nan 0.000 0.573 189 T N 5.562 119.879 114.554 -0.394 0.000 2.841 189 T HA 0.655 5.007 4.350 0.003 0.000 0.283 189 T C -1.444 173.086 174.700 -0.283 0.000 1.000 189 T CA -0.701 61.256 62.100 -0.237 0.000 0.977 189 T CB 1.090 69.872 68.868 -0.144 0.000 0.979 189 T HN 0.390 nan 8.240 nan 0.000 0.446 190 V N 4.202 124.058 119.914 -0.096 0.000 2.448 190 V HA 0.582 4.704 4.120 0.003 0.000 0.295 190 V C 0.379 176.440 176.094 -0.055 0.000 1.025 190 V CA -0.872 61.402 62.300 -0.043 0.000 0.859 190 V CB 1.672 33.553 31.823 0.096 0.000 0.988 190 V HN 1.021 nan 8.190 nan 0.000 0.431 191 S N 6.018 121.666 115.700 -0.086 0.000 2.430 191 S HA 0.533 5.004 4.470 0.003 0.000 0.289 191 S C -0.313 174.253 174.600 -0.058 0.000 1.143 191 S CA -0.532 57.637 58.200 -0.052 0.000 1.067 191 S CB -0.011 63.170 63.200 -0.031 0.000 0.964 191 S HN 0.535 nan 8.310 nan 0.000 0.485 192 I N 4.784 125.346 120.570 -0.014 0.000 2.282 192 I HA 0.193 4.365 4.170 0.003 0.000 0.290 192 I C 0.163 176.298 176.117 0.030 0.000 1.090 192 I CA -0.485 60.809 61.300 -0.011 0.000 1.231 192 I CB 0.588 38.589 38.000 0.001 0.000 1.434 192 I HN 0.545 nan 8.210 nan 0.000 0.487 193 D N 7.577 128.001 120.400 0.040 0.000 2.336 193 D HA 0.121 4.763 4.640 0.003 0.000 0.249 193 D C 0.813 177.166 176.300 0.088 0.000 1.213 193 D CA -0.250 53.818 54.000 0.113 0.000 0.870 193 D CB 1.085 42.000 40.800 0.191 0.000 1.076 193 D HN 0.362 nan 8.370 nan 0.000 0.483 194 M N 3.279 122.918 119.600 0.064 0.000 2.659 194 M HA 0.034 4.516 4.480 0.003 0.000 0.243 194 M C 1.439 177.769 176.300 0.050 0.000 1.111 194 M CA 0.376 55.704 55.300 0.047 0.000 1.070 194 M CB -0.368 32.238 32.600 0.009 0.000 1.525 194 M HN 0.323 nan 8.290 nan 0.000 0.517 195 R N -0.074 120.470 120.500 0.072 0.000 2.276 195 R HA 0.031 4.373 4.340 0.003 0.000 0.203 195 R C 1.885 178.229 176.300 0.073 0.000 1.017 195 R CA 0.408 56.540 56.100 0.053 0.000 1.010 195 R CB 0.001 30.338 30.300 0.061 0.000 0.900 195 R HN 0.391 nan 8.270 nan 0.000 0.469 196 R N 0.011 120.581 120.500 0.117 0.000 2.235 196 R HA 0.060 4.402 4.340 0.003 0.000 0.213 196 R C 0.480 176.815 176.300 0.058 0.000 1.059 196 R CA 0.643 56.806 56.100 0.106 0.000 0.997 196 R CB 0.067 30.481 30.300 0.190 0.000 0.884 196 R HN 0.118 nan 8.270 nan 0.000 0.462 197 M N 2.715 122.351 119.600 0.061 0.000 2.852 197 M HA 0.078 4.560 4.480 0.003 0.000 0.321 197 M C -0.186 176.109 176.300 -0.007 0.000 1.337 197 M CA -0.170 55.151 55.300 0.035 0.000 1.406 197 M CB 0.651 33.282 32.600 0.053 0.000 1.152 197 M HN 0.016 nan 8.290 nan 0.000 0.508 198 N N 1.026 119.714 118.700 -0.020 0.000 2.451 198 N HA 0.159 4.900 4.740 0.003 0.000 0.271 198 N C -0.923 174.559 175.510 -0.046 0.000 1.410 198 N CA -0.464 52.560 53.050 -0.044 0.000 0.884 198 N CB 0.449 38.911 38.487 -0.041 0.000 1.332 198 N HN 0.320 nan 8.380 nan 0.000 0.498 199 K N 0.319 120.695 120.400 -0.041 0.000 2.159 199 K HA 0.403 4.725 4.320 0.003 0.000 0.266 199 K C -0.482 176.084 176.600 -0.057 0.000 0.975 199 K CA -0.877 55.387 56.287 -0.038 0.000 0.865 199 K CB 2.770 35.255 32.500 -0.024 0.000 1.087 199 K HN -0.147 nan 8.250 nan 0.000 0.446 200 V N 5.406 125.289 119.914 -0.053 0.000 2.446 200 V HA -0.016 4.105 4.120 0.003 0.000 0.276 200 V C 1.491 177.544 176.094 -0.068 0.000 1.030 200 V CA 0.194 62.448 62.300 -0.077 0.000 1.033 200 V CB 0.167 31.960 31.823 -0.051 0.000 0.993 200 V HN 0.733 nan 8.190 nan 0.000 0.477 201 L N 5.241 126.382 121.223 -0.136 0.000 2.131 201 L HA 0.147 4.489 4.340 0.003 0.000 0.206 201 L C 0.732 177.638 176.870 0.060 0.000 1.087 201 L CA 1.041 55.836 54.840 -0.075 0.000 0.767 201 L CB -0.028 41.954 42.059 -0.128 0.000 0.917 201 L HN 0.754 nan 8.230 nan 0.000 0.441 202 W N -2.753 118.551 121.300 0.006 0.000 3.153 202 W HA 0.624 5.286 4.660 0.003 0.000 0.316 202 W C -2.053 174.470 176.519 0.006 0.000 1.255 202 W CA -0.908 56.440 57.345 0.005 0.000 1.192 202 W CB 1.138 30.599 29.460 0.003 0.000 1.400 202 W HN -0.540 nan 8.180 nan 0.000 0.568 203 V N 1.813 121.987 119.914 0.434 0.000 2.588 203 V HA 0.257 4.378 4.120 0.003 0.000 0.304 203 V C -0.994 175.311 176.094 0.353 0.000 1.042 203 V CA -0.229 62.265 62.300 0.323 0.000 0.877 203 V CB 1.811 33.716 31.823 0.137 0.000 0.996 203 V HN 0.507 nan 8.190 nan 0.000 0.425 204 D N 3.503 124.114 120.400 0.351 0.000 2.461 204 D HA 0.333 4.975 4.640 0.003 0.000 0.240 204 D C 0.910 177.285 176.300 0.126 0.000 1.094 204 D CA -0.477 53.636 54.000 0.189 0.000 0.868 204 D CB 1.262 42.161 40.800 0.164 0.000 1.062 204 D HN 0.409 nan 8.370 nan 0.000 0.530 205 R N 1.930 122.477 120.500 0.079 0.000 2.235 205 R HA 0.038 4.380 4.340 0.003 0.000 0.213 205 R C 1.712 178.041 176.300 0.049 0.000 1.059 205 R CA 0.693 56.828 56.100 0.058 0.000 0.997 205 R CB 0.544 30.867 30.300 0.038 0.000 0.884 205 R HN 0.331 nan 8.270 nan 0.000 0.462 206 R N 0.242 120.766 120.500 0.040 0.000 2.055 206 R HA -0.028 4.314 4.340 0.003 0.000 0.226 206 R C 1.774 178.101 176.300 0.044 0.000 1.135 206 R CA 0.816 56.935 56.100 0.031 0.000 0.959 206 R CB -0.043 30.264 30.300 0.012 0.000 0.854 206 R HN 0.091 nan 8.270 nan 0.000 0.431 207 E N 0.310 120.543 120.200 0.054 0.000 2.347 207 E HA -0.016 4.335 4.350 0.003 0.000 0.196 207 E C 0.222 176.877 176.600 0.093 0.000 1.008 207 E CA 0.217 56.660 56.400 0.072 0.000 0.852 207 E CB 0.198 29.949 29.700 0.085 0.000 0.783 207 E HN 0.182 nan 8.360 nan 0.000 0.505 208 M N 0.996 120.654 119.600 0.096 0.000 2.298 208 M HA -0.151 4.330 4.480 0.003 0.000 0.196 208 M C -0.239 176.130 176.300 0.115 0.000 0.531 208 M CA 0.934 56.293 55.300 0.099 0.000 0.459 208 M CB -2.809 29.849 32.600 0.096 0.000 1.279 208 M HN 0.131 nan 8.290 nan 0.000 0.915 209 T N -2.054 112.595 114.554 0.158 0.000 2.901 209 T HA 0.962 5.314 4.350 0.003 0.000 0.293 209 T C -0.351 174.449 174.700 0.167 0.000 1.084 209 T CA -0.291 61.909 62.100 0.167 0.000 1.008 209 T CB 2.836 71.844 68.868 0.233 0.000 1.170 209 T HN 0.886 nan 8.240 nan 0.000 0.509 210 A N 0.181 122.988 122.820 -0.022 0.000 2.455 210 A HA 0.694 5.015 4.320 0.003 0.000 0.300 210 A C -0.515 176.730 177.584 -0.565 0.000 1.040 210 A CA -0.869 51.027 52.037 -0.236 0.000 0.697 210 A CB 1.320 20.251 19.000 -0.115 0.000 1.265 210 A HN 1.229 nan 8.150 nan 0.000 0.407 211 C N 3.530 122.146 119.300 -1.140 0.000 2.273 211 C HA 0.793 5.255 4.460 0.003 0.000 0.328 211 C C -0.502 174.157 174.990 -0.553 0.000 1.275 211 C CA -0.345 58.067 59.018 -1.010 0.000 1.704 211 C CB -1.900 24.827 27.740 -1.688 0.000 2.326 211 C HN 0.567 nan 8.230 nan 0.000 0.517 212 I N 5.743 126.126 120.570 -0.312 0.000 2.498 212 I HA 0.303 4.475 4.170 0.003 0.000 0.290 212 I C -0.197 175.841 176.117 -0.132 0.000 1.032 212 I CA -0.343 60.842 61.300 -0.191 0.000 1.073 212 I CB 1.842 39.758 38.000 -0.140 0.000 1.251 212 I HN 0.565 nan 8.210 nan 0.000 0.426 213 Q N 3.625 123.365 119.800 -0.100 0.000 2.289 213 Q HA 0.072 4.414 4.340 0.003 0.000 0.273 213 Q C 1.114 177.064 176.000 -0.084 0.000 1.029 213 Q CA -0.200 55.567 55.803 -0.061 0.000 0.896 213 Q CB 1.598 30.316 28.738 -0.034 0.000 1.182 213 Q HN 0.737 nan 8.270 nan 0.000 0.385 214 V N 0.448 120.314 119.914 -0.079 0.000 3.573 214 V HA 0.083 4.205 4.120 0.003 0.000 0.270 214 V C 1.341 177.340 176.094 -0.160 0.000 1.221 214 V CA 1.391 63.612 62.300 -0.132 0.000 1.163 214 V CB -0.319 31.427 31.823 -0.128 0.000 0.847 214 V HN 0.857 nan 8.190 nan 0.000 0.468 215 G N 0.302 109.038 108.800 -0.106 0.000 2.679 215 G HA2 0.045 4.007 3.960 0.003 0.000 0.212 215 G HA3 0.045 4.007 3.960 0.003 0.000 0.212 215 G C 0.702 175.521 174.900 -0.135 0.000 1.137 215 G CA 0.114 45.155 45.100 -0.098 0.000 0.787 215 G HN 0.575 nan 8.290 nan 0.000 0.534 216 I N 1.941 122.414 120.570 -0.162 0.000 2.775 216 I HA 0.051 4.223 4.170 0.003 0.000 0.290 216 I C 0.431 176.382 176.117 -0.277 0.000 1.203 216 I CA -0.360 60.832 61.300 -0.180 0.000 1.433 216 I CB 0.589 38.496 38.000 -0.155 0.000 1.354 216 I HN -0.035 nan 8.210 nan 0.000 0.579 217 M N 6.241 125.694 119.600 -0.244 0.000 2.288 217 M HA 0.188 4.670 4.480 0.003 0.000 0.334 217 M C 1.416 177.488 176.300 -0.380 0.000 1.150 217 M CA -0.033 55.076 55.300 -0.319 0.000 1.118 217 M CB 0.657 33.101 32.600 -0.262 0.000 1.501 217 M HN 0.798 nan 8.290 nan 0.000 0.462 218 G N 2.680 111.170 108.800 -0.516 0.000 2.553 218 G HA2 -0.191 3.771 3.960 0.003 0.000 0.218 218 G HA3 -0.191 3.771 3.960 0.003 0.000 0.218 218 G C -1.185 173.334 174.900 -0.634 0.000 1.195 218 G CA 0.891 45.590 45.100 -0.669 0.000 0.779 218 G HN 0.539 nan 8.290 nan 0.000 0.577 219 P HA 0.000 nan 4.420 nan 0.000 0.217 219 P C 1.520 178.786 177.300 -0.057 0.000 1.150 219 P CA 1.447 64.452 63.100 -0.159 0.000 0.832 219 P CB 0.095 31.682 31.700 -0.188 0.000 0.787 220 E N -0.015 120.111 120.200 -0.124 0.000 2.051 220 E HA -0.167 4.185 4.350 0.003 0.000 0.192 220 E C 1.919 178.503 176.600 -0.026 0.000 0.991 220 E CA 1.025 57.385 56.400 -0.068 0.000 0.799 220 E CB -1.230 28.415 29.700 -0.091 0.000 0.748 220 E HN 0.067 nan 8.360 nan 0.000 0.449 221 L N 0.410 121.613 121.223 -0.034 0.000 1.970 221 L HA -0.228 4.114 4.340 0.003 0.000 0.212 221 L C 2.211 179.136 176.870 0.092 0.000 1.071 221 L CA 1.881 56.734 54.840 0.021 0.000 0.751 221 L CB -0.331 41.758 42.059 0.049 0.000 0.889 221 L HN 0.220 nan 8.230 nan 0.000 0.432 222 E N -0.109 120.195 120.200 0.175 0.000 2.110 222 E HA -0.273 4.079 4.350 0.003 0.000 0.193 222 E C 1.959 178.641 176.600 0.137 0.000 0.988 222 E CA 1.082 57.597 56.400 0.192 0.000 0.804 222 E CB -0.172 29.704 29.700 0.294 0.000 0.745 222 E HN 0.476 nan 8.360 nan 0.000 0.458 223 K N 0.608 121.067 120.400 0.100 0.000 2.026 223 K HA -0.172 4.150 4.320 0.003 0.000 0.208 223 K C 2.063 178.716 176.600 0.088 0.000 1.048 223 K CA 1.171 57.502 56.287 0.073 0.000 0.929 223 K CB 0.165 32.686 32.500 0.035 0.000 0.713 223 K HN -0.053 nan 8.250 nan 0.000 0.439 224 Q N 0.684 120.519 119.800 0.059 0.000 2.079 224 Q HA -0.095 4.247 4.340 0.003 0.000 0.200 224 Q C 2.302 178.333 176.000 0.053 0.000 0.974 224 Q CA 1.115 56.945 55.803 0.046 0.000 0.840 224 Q CB -0.192 28.557 28.738 0.017 0.000 0.898 224 Q HN 0.403 nan 8.270 nan 0.000 0.430 225 L N 0.107 121.363 121.223 0.056 0.000 2.046 225 L HA -0.208 4.134 4.340 0.003 0.000 0.208 225 L C 2.649 179.549 176.870 0.051 0.000 1.077 225 L CA 1.292 56.155 54.840 0.038 0.000 0.747 225 L CB -0.697 41.375 42.059 0.022 0.000 0.896 225 L HN 0.375 nan 8.230 nan 0.000 0.432 226 H N 1.318 120.390 119.070 0.004 0.000 2.387 226 H HA -0.166 4.392 4.556 0.003 0.000 0.299 226 H C 2.063 177.398 175.328 0.013 0.000 1.099 226 H CA 1.573 57.626 56.048 0.008 0.000 1.315 226 H CB 0.237 30.011 29.762 0.020 0.000 1.380 226 H HN 0.301 nan 8.280 nan 0.000 0.513 227 K N 0.191 120.660 120.400 0.115 0.000 2.160 227 K HA -0.159 4.163 4.320 0.003 0.000 0.206 227 K C 1.703 178.298 176.600 -0.009 0.000 1.047 227 K CA 1.356 57.678 56.287 0.058 0.000 0.930 227 K CB -0.017 32.521 32.500 0.064 0.000 0.720 227 K HN 0.539 nan 8.250 nan 0.000 0.450 228 Q N -0.533 119.259 119.800 -0.014 0.000 2.204 228 Q HA 0.114 4.456 4.340 0.003 0.000 0.209 228 Q C 0.439 176.408 176.000 -0.052 0.000 0.861 228 Q CA 0.285 56.078 55.803 -0.016 0.000 0.971 228 Q CB 1.152 29.900 28.738 0.016 0.000 1.095 228 Q HN 0.504 nan 8.270 nan 0.000 0.486 229 G N 1.042 109.766 108.800 -0.126 0.000 2.143 229 G HA2 -0.271 3.691 3.960 0.003 0.000 0.248 229 G HA3 -0.271 3.691 3.960 0.003 0.000 0.248 229 G C 0.228 175.058 174.900 -0.117 0.000 0.991 229 G CA 0.449 45.455 45.100 -0.156 0.000 0.689 229 G HN 0.402 nan 8.290 nan 0.000 0.522 230 V N -4.042 115.809 119.914 -0.105 0.000 3.156 230 V HA 0.996 5.118 4.120 0.003 0.000 0.311 230 V C -0.072 175.924 176.094 -0.163 0.000 1.208 230 V CA -0.109 62.117 62.300 -0.123 0.000 1.063 230 V CB 1.863 33.633 31.823 -0.090 0.000 1.098 230 V HN 1.344 nan 8.190 nan 0.000 0.452 231 S N -0.753 114.723 115.700 -0.373 0.000 2.550 231 S HA 0.624 5.096 4.470 0.003 0.000 0.270 231 S C -0.254 173.999 174.600 -0.577 0.000 1.145 231 S CA -0.044 57.905 58.200 -0.419 0.000 0.852 231 S CB 1.812 64.758 63.200 -0.424 0.000 1.119 231 S HN 1.213 nan 8.310 nan 0.000 0.465 232 L N 4.359 125.454 121.223 -0.213 0.000 2.130 232 L HA 0.535 4.877 4.340 0.003 0.000 0.200 232 L C 1.724 178.602 176.870 0.013 0.000 1.075 232 L CA 2.458 57.267 54.840 -0.051 0.000 0.768 232 L CB -0.816 41.325 42.059 0.136 0.000 0.933 232 L HN 1.318 nan 8.230 nan 0.000 0.451 233 G N -1.599 107.226 108.800 0.041 0.000 2.141 233 G HA2 -0.326 3.636 3.960 0.003 0.000 0.231 233 G HA3 -0.326 3.636 3.960 0.003 0.000 0.231 233 G C 0.035 175.020 174.900 0.141 0.000 0.984 233 G CA 0.361 45.486 45.100 0.042 0.000 0.660 233 G HN 0.641 nan 8.290 nan 0.000 0.525 234 H N 0.793 119.866 119.070 0.005 0.000 2.742 234 H HA 0.564 5.122 4.556 0.003 0.000 0.302 234 H C -0.594 174.570 175.328 -0.273 0.000 1.069 234 H CA 0.070 56.025 56.048 -0.155 0.000 1.446 234 H CB 1.287 30.874 29.762 -0.292 0.000 1.462 234 H HN 0.075 nan 8.280 nan 0.000 0.499 235 D N 7.080 127.118 120.400 -0.604 0.000 2.656 235 D HA 0.198 4.840 4.640 0.003 0.000 0.303 235 D C -2.850 173.334 176.300 -0.192 0.000 1.199 235 D CA -1.917 51.879 54.000 -0.340 0.000 0.797 235 D CB 0.651 41.345 40.800 -0.176 0.000 1.170 235 D HN 0.355 nan 8.370 nan 0.000 0.509 236 P HA 0.162 nan 4.420 nan 0.000 0.272 236 P C 0.423 177.888 177.300 0.274 0.000 1.230 236 P CA -0.211 62.881 63.100 -0.014 0.000 0.788 236 P CB 1.155 32.794 31.700 -0.102 0.000 0.949 237 D N -0.056 120.531 120.400 0.312 0.000 2.263 237 D HA -0.104 4.538 4.640 0.003 0.000 0.208 237 D C 1.471 177.990 176.300 0.366 0.000 0.971 237 D CA 1.434 55.617 54.000 0.306 0.000 0.867 237 D CB -0.365 40.492 40.800 0.096 0.000 0.929 237 D HN 0.400 nan 8.370 nan 0.000 0.492 238 S N -0.589 115.318 115.700 0.346 0.000 2.671 238 S HA 0.007 4.479 4.470 0.003 0.000 0.220 238 S C 1.587 176.453 174.600 0.443 0.000 0.951 238 S CA -0.607 57.889 58.200 0.493 0.000 0.932 238 S CB -0.658 62.848 63.200 0.511 0.000 0.777 238 S HN 0.172 nan 8.310 nan 0.000 0.508 239 F N 3.154 123.177 119.950 0.122 0.000 2.111 239 F HA -0.234 4.295 4.527 0.003 0.000 0.300 239 F C 2.053 177.818 175.800 -0.058 0.000 1.088 239 F CA 2.181 60.207 58.000 0.043 0.000 1.243 239 F CB -0.412 38.487 39.000 -0.168 0.000 0.996 239 F HN 0.291 nan 8.300 nan 0.000 0.483 240 E N -1.320 118.673 120.200 -0.346 0.000 2.204 240 E HA -0.172 4.180 4.350 0.003 0.000 0.194 240 E C 0.674 176.652 176.600 -1.037 0.000 0.989 240 E CA 1.027 56.979 56.400 -0.746 0.000 0.824 240 E CB -0.226 29.062 29.700 -0.687 0.000 0.756 240 E HN 0.461 nan 8.360 nan 0.000 0.477 241 F N 0.017 119.896 119.950 -0.118 0.000 2.841 241 F HA 0.190 4.719 4.527 0.002 0.000 0.358 241 F C 0.045 175.771 175.800 -0.124 0.000 1.261 241 F CA -0.556 57.297 58.000 -0.245 0.000 1.233 241 F CB 0.738 39.359 39.000 -0.631 0.000 1.008 241 F HN -0.188 nan 8.300 nan 0.000 0.507 242 S N -1.293 114.438 115.700 0.052 0.000 2.667 242 S HA 0.871 5.343 4.470 0.003 0.000 0.292 242 S C -0.227 174.236 174.600 -0.228 0.000 1.126 242 S CA -0.634 57.614 58.200 0.080 0.000 0.881 242 S CB 2.178 65.634 63.200 0.428 0.000 1.132 242 S HN 0.097 nan 8.310 nan 0.000 0.492 243 T N -1.400 112.882 114.554 -0.452 0.000 2.932 243 T HA 0.551 4.903 4.350 0.003 0.000 0.289 243 T C 0.816 174.709 174.700 -1.345 0.000 1.039 243 T CA -0.799 60.855 62.100 -0.742 0.000 1.024 243 T CB 1.185 69.820 68.868 -0.389 0.000 1.090 243 T HN 0.569 nan 8.240 nan 0.000 0.496 244 L N 2.230 122.739 121.223 -1.190 0.000 2.042 244 L HA 0.172 4.514 4.340 0.003 0.000 0.210 244 L C 2.476 179.096 176.870 -0.417 0.000 1.076 244 L CA 2.697 57.016 54.840 -0.869 0.000 0.749 244 L CB -1.336 40.459 42.059 -0.439 0.000 0.893 244 L HN 0.973 nan 8.230 nan 0.000 0.432 245 G N -1.107 107.494 108.800 -0.331 0.000 2.418 245 G HA2 -0.216 3.746 3.960 0.003 0.000 0.217 245 G HA3 -0.216 3.746 3.960 0.003 0.000 0.217 245 G C 1.521 176.330 174.900 -0.151 0.000 1.158 245 G CA 0.613 45.591 45.100 -0.205 0.000 0.771 245 G HN 0.624 nan 8.290 nan 0.000 0.545 246 G N 0.195 108.890 108.800 -0.176 0.000 2.446 246 G HA2 -0.213 3.749 3.960 0.003 0.000 0.217 246 G HA3 -0.213 3.749 3.960 0.003 0.000 0.217 246 G C 1.574 176.550 174.900 0.127 0.000 1.168 246 G CA 1.064 46.141 45.100 -0.038 0.000 0.771 246 G HN 0.399 nan 8.290 nan 0.000 0.551 247 W N 0.862 122.180 121.300 0.031 0.000 2.338 247 W HA 0.067 4.729 4.660 0.003 0.000 0.304 247 W C 2.551 179.042 176.519 -0.045 0.000 1.212 247 W CA 0.291 57.663 57.345 0.044 0.000 1.264 247 W CB -1.367 28.130 29.460 0.062 0.000 1.142 247 W HN 0.171 nan 8.180 nan 0.000 0.512 248 L N 0.221 121.505 121.223 0.102 0.000 2.027 248 L HA -0.135 4.207 4.340 0.003 0.000 0.206 248 L C 2.612 179.443 176.870 -0.065 0.000 1.074 248 L CA 1.587 56.386 54.840 -0.068 0.000 0.745 248 L CB -1.310 40.584 42.059 -0.274 0.000 0.898 248 L HN -0.106 nan 8.230 nan 0.000 0.433 249 A N -0.509 122.284 122.820 -0.045 0.000 2.119 249 A HA -0.119 4.202 4.320 0.003 0.000 0.217 249 A C 2.150 179.758 177.584 0.040 0.000 1.153 249 A CA 1.786 53.813 52.037 -0.016 0.000 0.692 249 A CB -0.622 18.371 19.000 -0.013 0.000 0.799 249 A HN 0.531 nan 8.150 nan 0.000 0.458 250 T N -6.682 107.920 114.554 0.079 0.000 3.010 250 T HA 0.148 4.500 4.350 0.003 0.000 0.257 250 T C 0.572 175.333 174.700 0.101 0.000 1.020 250 T CA 0.436 62.597 62.100 0.101 0.000 0.938 250 T CB -1.038 67.917 68.868 0.146 0.000 1.049 250 T HN 0.633 nan 8.240 nan 0.000 0.522 251 C N 3.860 123.216 119.300 0.093 0.000 3.899 251 C HA -0.126 4.336 4.460 0.003 0.000 0.297 251 C C 1.129 176.188 174.990 0.114 0.000 1.371 251 C CA 0.248 59.316 59.018 0.084 0.000 2.088 251 C CB -3.390 24.389 27.740 0.066 0.000 1.346 251 C HN 0.957 nan 8.230 nan 0.000 0.658 252 S N 0.798 116.606 115.700 0.181 0.000 2.573 252 S HA 0.420 4.892 4.470 0.003 0.000 0.277 252 S C 0.501 175.219 174.600 0.196 0.000 1.346 252 S CA 0.186 58.508 58.200 0.203 0.000 1.034 252 S CB 0.929 64.290 63.200 0.268 0.000 0.879 252 S HN 1.467 nan 8.310 nan 0.000 0.528 253 S N 1.489 117.242 115.700 0.088 0.000 2.592 253 S HA 0.663 5.135 4.470 0.003 0.000 0.271 253 S C 0.309 174.770 174.600 -0.231 0.000 1.326 253 S CA -0.352 57.832 58.200 -0.027 0.000 1.024 253 S CB 0.590 63.735 63.200 -0.092 0.000 0.921 253 S HN 1.322 nan 8.310 nan 0.000 0.527 254 G N -0.228 108.389 108.800 -0.305 0.000 2.563 254 G HA2 0.541 4.503 3.960 0.003 0.000 0.302 254 G HA3 0.541 4.503 3.960 0.003 0.000 0.302 254 G C -0.250 174.468 174.900 -0.304 0.000 1.301 254 G CA -0.752 44.037 45.100 -0.519 0.000 0.965 254 G HN 0.836 nan 8.290 nan 0.000 0.480 255 H N 0.203 119.268 119.070 -0.008 0.000 2.529 255 H HA 0.106 4.664 4.556 0.003 0.000 0.277 255 H C 0.643 175.964 175.328 -0.012 0.000 1.004 255 H CA 0.434 56.479 56.048 -0.005 0.000 1.167 255 H CB 1.207 30.884 29.762 -0.141 0.000 1.445 255 H HN 0.501 nan 8.280 nan 0.000 0.554 256 Q N 0.239 120.103 119.800 0.106 0.000 2.186 256 Q HA 0.061 4.403 4.340 0.003 0.000 0.241 256 Q C 1.653 177.708 176.000 0.091 0.000 0.849 256 Q CA -0.131 55.731 55.803 0.098 0.000 1.053 256 Q CB 0.854 29.722 28.738 0.217 0.000 1.146 256 Q HN 0.255 nan 8.270 nan 0.000 0.475 257 S N -0.393 115.379 115.700 0.121 0.000 2.423 257 S HA -0.161 4.311 4.470 0.003 0.000 0.231 257 S C 1.219 175.842 174.600 0.038 0.000 1.014 257 S CA 1.000 59.259 58.200 0.098 0.000 0.965 257 S CB -0.005 63.227 63.200 0.054 0.000 0.785 257 S HN 0.253 nan 8.310 nan 0.000 0.495 258 D N 1.802 122.214 120.400 0.020 0.000 2.218 258 D HA -0.040 4.602 4.640 0.003 0.000 0.204 258 D C 1.819 178.060 176.300 -0.098 0.000 0.976 258 D CA 1.280 55.266 54.000 -0.024 0.000 0.853 258 D CB -0.094 40.687 40.800 -0.032 0.000 0.939 258 D HN 0.542 nan 8.370 nan 0.000 0.481 259 K N -0.521 119.752 120.400 -0.212 0.000 2.172 259 K HA -0.009 4.313 4.320 0.003 0.000 0.203 259 K C 1.271 177.626 176.600 -0.409 0.000 1.040 259 K CA 0.731 56.758 56.287 -0.434 0.000 0.974 259 K CB -0.251 31.768 32.500 -0.801 0.000 0.857 259 K HN 0.007 nan 8.250 nan 0.000 0.464 260 Y N 0.317 120.609 120.300 -0.014 0.000 2.457 260 Y HA 0.407 4.959 4.550 0.003 0.000 0.263 260 Y C 0.783 176.716 175.900 0.055 0.000 1.164 260 Y CA 0.013 58.117 58.100 0.007 0.000 1.274 260 Y CB 0.478 38.956 38.460 0.030 0.000 1.097 260 Y HN 0.296 nan 8.280 nan 0.000 0.523 261 G N 0.355 109.245 108.800 0.150 0.000 2.707 261 G HA2 -0.182 3.780 3.960 0.003 0.000 0.686 261 G HA3 -0.182 3.780 3.960 0.003 0.000 0.686 261 G C -1.120 173.856 174.900 0.128 0.000 1.315 261 G CA -0.890 44.282 45.100 0.120 0.000 0.832 261 G HN 0.026 nan 8.290 nan 0.000 0.573 262 D N -0.783 119.672 120.400 0.092 0.000 2.358 262 D HA 0.312 4.954 4.640 0.003 0.000 0.244 262 D C 1.748 178.078 176.300 0.050 0.000 1.163 262 D CA -0.257 53.789 54.000 0.077 0.000 0.945 262 D CB 1.303 42.136 40.800 0.054 0.000 1.152 262 D HN 0.368 nan 8.370 nan 0.000 0.451 263 I N 1.118 121.665 120.570 -0.039 0.000 2.335 263 I HA -0.262 3.910 4.170 0.003 0.000 0.251 263 I C 2.128 178.237 176.117 -0.014 0.000 1.129 263 I CA 1.423 62.628 61.300 -0.158 0.000 1.402 263 I CB -0.204 37.550 38.000 -0.410 0.000 1.069 263 I HN 0.358 nan 8.210 nan 0.000 0.424 264 E N -0.337 119.887 120.200 0.040 0.000 2.106 264 E HA -0.227 4.125 4.350 0.003 0.000 0.192 264 E C 1.335 177.999 176.600 0.106 0.000 0.984 264 E CA 1.432 57.889 56.400 0.095 0.000 0.806 264 E CB -0.698 29.107 29.700 0.176 0.000 0.750 264 E HN 0.521 nan 8.360 nan 0.000 0.458 265 D N 0.840 121.301 120.400 0.101 0.000 2.183 265 D HA -0.015 4.627 4.640 0.003 0.000 0.203 265 D C 2.057 178.417 176.300 0.099 0.000 0.969 265 D CA 0.869 54.932 54.000 0.104 0.000 0.842 265 D CB -0.170 40.690 40.800 0.099 0.000 0.957 265 D HN 0.245 nan 8.370 nan 0.000 0.484 266 M N 0.530 120.185 119.600 0.092 0.000 2.419 266 M HA 0.029 4.511 4.480 0.003 0.000 0.264 266 M C 0.838 177.195 176.300 0.095 0.000 1.082 266 M CA 0.314 55.673 55.300 0.099 0.000 1.119 266 M CB 0.253 32.908 32.600 0.092 0.000 1.398 266 M HN -0.177 nan 8.290 nan 0.000 0.453 267 A N 0.678 123.556 122.820 0.096 0.000 2.376 267 A HA 0.358 4.680 4.320 0.003 0.000 0.298 267 A C 1.090 178.747 177.584 0.121 0.000 1.271 267 A CA -0.422 51.695 52.037 0.134 0.000 0.926 267 A CB 0.127 19.238 19.000 0.185 0.000 1.141 267 A HN 0.123 nan 8.150 nan 0.000 0.539 268 V N 2.521 122.499 119.914 0.107 0.000 2.302 268 V HA 0.004 4.126 4.120 0.003 0.000 0.243 268 V C 1.315 177.431 176.094 0.036 0.000 1.036 268 V CA 2.086 64.430 62.300 0.074 0.000 1.020 268 V CB -0.688 31.183 31.823 0.081 0.000 0.657 268 V HN 1.067 nan 8.190 nan 0.000 0.453 269 S N -0.591 115.141 115.700 0.052 0.000 2.643 269 S HA 0.778 5.250 4.470 0.003 0.000 0.270 269 S C -1.121 173.521 174.600 0.069 0.000 1.166 269 S CA -0.755 57.396 58.200 -0.081 0.000 0.815 269 S CB 2.386 65.536 63.200 -0.082 0.000 1.139 269 S HN 0.487 nan 8.310 nan 0.000 0.472 270 F N -2.041 117.911 119.950 0.002 0.000 2.773 270 F HA 0.768 5.297 4.527 0.003 0.000 0.314 270 F C -1.205 174.602 175.800 0.012 0.000 1.160 270 F CA -1.380 56.619 58.000 -0.003 0.000 0.920 270 F CB 0.941 39.939 39.000 -0.003 0.000 1.323 270 F HN 0.702 nan 8.300 nan 0.000 0.457 271 R N 0.299 120.962 120.500 0.272 0.000 2.460 271 R HA 0.760 5.102 4.340 0.003 0.000 0.303 271 R C -1.329 175.157 176.300 0.311 0.000 0.968 271 R CA -0.941 55.279 56.100 0.200 0.000 0.889 271 R CB 1.979 32.351 30.300 0.119 0.000 1.123 271 R HN 0.750 nan 8.270 nan 0.000 0.455 272 T N 1.827 116.532 114.554 0.251 0.000 2.840 272 T HA 0.234 4.586 4.350 0.003 0.000 0.287 272 T C -0.344 174.440 174.700 0.139 0.000 0.991 272 T CA -0.651 61.581 62.100 0.220 0.000 0.964 272 T CB 1.692 70.708 68.868 0.247 0.000 0.954 272 T HN 0.175 nan 8.240 nan 0.000 0.438 273 V N 4.584 124.552 119.914 0.091 0.000 2.406 273 V HA 0.617 4.738 4.120 0.003 0.000 0.272 273 V C 0.815 176.920 176.094 0.018 0.000 1.043 273 V CA -0.457 61.855 62.300 0.021 0.000 0.915 273 V CB 0.939 32.723 31.823 -0.065 0.000 0.988 273 V HN 1.082 nan 8.190 nan 0.000 0.466 274 T N 2.613 117.169 114.554 0.002 0.000 2.916 274 T HA 0.515 4.867 4.350 0.003 0.000 0.292 274 T C -2.269 172.402 174.700 -0.048 0.000 1.064 274 T CA -2.192 59.903 62.100 -0.007 0.000 1.011 274 T CB 2.335 71.200 68.868 -0.005 0.000 1.152 274 T HN 0.328 nan 8.240 nan 0.000 0.510 275 P HA 0.029 nan 4.420 nan 0.000 0.226 275 P C 1.024 178.127 177.300 -0.329 0.000 1.146 275 P CA 0.954 63.952 63.100 -0.169 0.000 0.773 275 P CB -0.116 31.542 31.700 -0.069 0.000 0.772 276 T N -5.207 109.234 114.554 -0.188 0.000 3.129 276 T HA 0.581 4.933 4.350 0.003 0.000 0.267 276 T C 0.642 175.279 174.700 -0.105 0.000 1.018 276 T CA -0.036 61.961 62.100 -0.172 0.000 0.903 276 T CB 0.165 68.961 68.868 -0.120 0.000 1.067 276 T HN 0.227 nan 8.240 nan 0.000 0.549 277 G N 0.503 109.253 108.800 -0.084 0.000 2.340 277 G HA2 0.242 4.204 3.960 0.003 0.000 0.527 277 G HA3 0.242 4.204 3.960 0.003 0.000 0.527 277 G C -0.903 173.985 174.900 -0.019 0.000 1.381 277 G CA -0.886 44.185 45.100 -0.049 0.000 1.001 277 G HN 0.222 nan 8.290 nan 0.000 0.626 278 T N 1.121 115.680 114.554 0.008 0.000 2.780 278 T HA 0.544 4.896 4.350 0.003 0.000 0.294 278 T C 0.614 175.335 174.700 0.034 0.000 0.949 278 T CA -0.041 62.090 62.100 0.051 0.000 1.074 278 T CB 0.677 69.620 68.868 0.126 0.000 0.910 278 T HN 0.506 nan 8.240 nan 0.000 0.501 279 L N 4.192 125.437 121.223 0.037 0.000 2.264 279 L HA 0.398 4.740 4.340 0.003 0.000 0.289 279 L C 0.629 177.494 176.870 -0.007 0.000 1.044 279 L CA -0.683 54.155 54.840 -0.003 0.000 0.807 279 L CB 0.691 42.744 42.059 -0.010 0.000 1.192 279 L HN 0.483 nan 8.230 nan 0.000 0.425 280 E N 4.542 124.718 120.200 -0.040 0.000 2.222 280 E HA 0.671 5.023 4.350 0.003 0.000 0.272 280 E C -0.773 175.767 176.600 -0.100 0.000 0.982 280 E CA -0.660 55.707 56.400 -0.055 0.000 0.842 280 E CB 2.907 32.585 29.700 -0.037 0.000 1.144 280 E HN 0.408 nan 8.360 nan 0.000 0.397 281 L N 1.287 122.435 121.223 -0.125 0.000 2.371 281 L HA 0.536 4.878 4.340 0.003 0.000 0.262 281 L C 0.170 176.993 176.870 -0.080 0.000 1.006 281 L CA -0.938 53.816 54.840 -0.143 0.000 0.818 281 L CB 2.118 43.993 42.059 -0.306 0.000 1.354 281 L HN 0.445 nan 8.230 nan 0.000 0.415 282 R N -0.168 120.304 120.500 -0.046 0.000 2.856 282 R HA 0.539 4.881 4.340 0.003 0.000 0.258 282 R C -0.706 175.597 176.300 0.004 0.000 1.066 282 R CA -0.884 55.210 56.100 -0.010 0.000 1.045 282 R CB 1.015 31.317 30.300 0.002 0.000 1.178 282 R HN 0.418 nan 8.270 nan 0.000 0.499 289 A N -1.675 121.154 122.820 0.015 0.000 2.388 289 A HA 1.029 5.351 4.320 0.003 0.000 0.280 289 A C 1.007 178.596 177.584 0.008 0.000 1.377 289 A CA 0.734 52.776 52.037 0.009 0.000 0.863 289 A CB 0.213 19.219 19.000 0.010 0.000 1.416 289 A HN 2.852 nan 8.150 nan 0.000 0.517 290 G N -2.300 106.498 108.800 -0.003 0.000 2.629 290 G HA2 0.238 4.200 3.960 0.003 0.000 0.686 290 G HA3 0.238 4.200 3.960 0.003 0.000 0.686 290 G C -0.688 174.143 174.900 -0.115 0.000 1.232 290 G CA -0.426 44.664 45.100 -0.017 0.000 0.803 290 G HN 0.888 nan 8.290 nan 0.000 0.638 291 I N 1.213 121.613 120.570 -0.283 0.000 2.648 291 I HA 0.125 4.297 4.170 0.003 0.000 0.284 291 I C 0.990 176.781 176.117 -0.543 0.000 1.153 291 I CA -1.286 59.712 61.300 -0.504 0.000 1.426 291 I CB 0.941 38.457 38.000 -0.808 0.000 1.381 291 I HN 0.544 nan 8.210 nan 0.000 0.571 292 N N 5.736 124.287 118.700 -0.249 0.000 2.605 292 N HA 0.010 4.752 4.740 0.003 0.000 0.258 292 N C 0.691 176.175 175.510 -0.045 0.000 1.156 292 N CA 0.137 53.147 53.050 -0.067 0.000 1.008 292 N CB -0.139 38.422 38.487 0.124 0.000 1.354 292 N HN 0.362 nan 8.380 nan 0.000 0.509 293 Y N 1.884 122.202 120.300 0.030 0.000 2.403 293 Y HA -0.223 4.328 4.550 0.003 0.000 0.291 293 Y C 2.175 178.055 175.900 -0.033 0.000 1.143 293 Y CA 0.928 59.035 58.100 0.012 0.000 1.257 293 Y CB 0.114 38.565 38.460 -0.016 0.000 0.984 293 Y HN 0.541 nan 8.280 nan 0.000 0.550 294 K N -0.227 120.160 120.400 -0.022 0.000 2.160 294 K HA -0.257 4.065 4.320 0.003 0.000 0.206 294 K C 1.242 177.844 176.600 0.002 0.000 1.047 294 K CA 2.093 58.300 56.287 -0.132 0.000 0.930 294 K CB -0.626 31.718 32.500 -0.261 0.000 0.720 294 K HN 0.395 nan 8.250 nan 0.000 0.450 295 H N 0.547 119.694 119.070 0.128 0.000 2.545 295 H HA 0.040 4.598 4.556 0.003 0.000 0.282 295 H C 1.997 177.394 175.328 0.114 0.000 1.020 295 H CA 1.142 57.251 56.048 0.102 0.000 1.243 295 H CB -0.078 29.700 29.762 0.027 0.000 1.377 295 H HN 0.303 nan 8.280 nan 0.000 0.581 296 I N 0.092 120.798 120.570 0.227 0.000 2.439 296 I HA -0.186 3.986 4.170 0.003 0.000 0.251 296 I C 1.777 178.024 176.117 0.216 0.000 1.139 296 I CA 0.640 62.069 61.300 0.214 0.000 1.438 296 I CB 0.160 38.301 38.000 0.235 0.000 1.085 296 I HN 0.128 nan 8.210 nan 0.000 0.427 297 I N 0.169 120.893 120.570 0.257 0.000 2.927 297 I HA 0.063 4.235 4.170 0.003 0.000 0.268 297 I C 1.148 177.366 176.117 0.168 0.000 1.153 297 I CA 0.428 61.882 61.300 0.256 0.000 1.459 297 I CB -0.569 37.681 38.000 0.417 0.000 1.149 297 I HN 0.008 nan 8.210 nan 0.000 0.443 298 L N 1.712 123.049 121.223 0.190 0.000 2.540 298 L HA 0.178 4.520 4.340 0.003 0.000 0.276 298 L C 1.395 178.314 176.870 0.082 0.000 1.212 298 L CA 0.929 55.816 54.840 0.079 0.000 0.893 298 L CB -0.226 41.897 42.059 0.107 0.000 1.138 298 L HN 0.567 nan 8.230 nan 0.000 0.491 299 G N 1.604 110.433 108.800 0.048 0.000 2.159 299 G HA2 -0.327 3.635 3.960 0.003 0.000 0.256 299 G HA3 -0.327 3.635 3.960 0.003 0.000 0.256 299 G C 0.865 175.796 174.900 0.052 0.000 0.977 299 G CA 0.560 45.691 45.100 0.051 0.000 0.652 299 G HN 0.770 nan 8.290 nan 0.000 0.531 300 S N -0.218 115.523 115.700 0.068 0.000 2.558 300 S HA 0.301 4.773 4.470 0.003 0.000 0.217 300 S C 0.905 175.558 174.600 0.088 0.000 0.975 300 S CA 1.064 59.325 58.200 0.101 0.000 0.912 300 S CB -0.131 63.157 63.200 0.147 0.000 0.776 300 S HN 0.880 nan 8.310 nan 0.000 0.526 301 E N 0.467 120.703 120.200 0.060 0.000 2.360 301 E HA -0.213 4.139 4.350 0.003 0.000 0.238 301 E C 0.820 177.457 176.600 0.061 0.000 1.186 301 E CA 0.267 56.700 56.400 0.056 0.000 0.719 301 E CB -2.016 27.715 29.700 0.051 0.000 1.236 301 E HN 0.985 nan 8.360 nan 0.000 0.386 302 G N -0.594 108.241 108.800 0.058 0.000 2.189 302 G HA2 -0.441 3.521 3.960 0.003 0.000 0.267 302 G HA3 -0.441 3.521 3.960 0.003 0.000 0.267 302 G C 0.835 175.780 174.900 0.075 0.000 0.975 302 G CA 1.433 46.566 45.100 0.055 0.000 0.644 302 G HN 0.731 nan 8.290 nan 0.000 0.537 303 T N -1.751 112.868 114.554 0.108 0.000 3.088 303 T HA 0.439 4.791 4.350 0.003 0.000 0.259 303 T C 1.702 176.473 174.700 0.118 0.000 1.122 303 T CA 1.157 63.340 62.100 0.137 0.000 1.095 303 T CB 0.036 69.049 68.868 0.242 0.000 0.930 303 T HN 0.475 nan 8.240 nan 0.000 0.508 304 L N 0.527 121.817 121.223 0.110 0.000 3.122 304 L HA 0.586 4.928 4.340 0.003 0.000 0.274 304 L C 0.992 177.906 176.870 0.074 0.000 1.222 304 L CA -0.344 54.547 54.840 0.086 0.000 1.028 304 L CB 0.319 42.446 42.059 0.112 0.000 1.386 304 L HN 0.574 nan 8.230 nan 0.000 0.578 305 G N 0.758 109.597 108.800 0.066 0.000 2.371 305 G HA2 0.000 3.962 3.960 0.003 0.000 0.663 305 G HA3 0.000 3.962 3.960 0.003 0.000 0.663 305 G C -1.295 173.638 174.900 0.055 0.000 1.311 305 G CA -1.031 44.102 45.100 0.056 0.000 0.985 305 G HN -0.114 nan 8.290 nan 0.000 0.566 306 I N 0.869 121.467 120.570 0.047 0.000 2.339 306 I HA 0.404 4.576 4.170 0.003 0.000 0.290 306 I C 0.796 176.944 176.117 0.053 0.000 0.994 306 I CA -0.769 60.552 61.300 0.036 0.000 1.191 306 I CB 0.990 39.004 38.000 0.023 0.000 1.343 306 I HN 0.453 nan 8.210 nan 0.000 0.458 307 I N 5.903 126.489 120.570 0.026 0.000 2.556 307 I HA 0.054 4.226 4.170 0.003 0.000 0.284 307 I C 1.548 177.691 176.117 0.043 0.000 1.114 307 I CA 0.213 61.531 61.300 0.030 0.000 1.418 307 I CB 0.956 38.873 38.000 -0.138 0.000 1.394 307 I HN 0.731 nan 8.210 nan 0.000 0.552 308 T N 1.339 115.962 114.554 0.115 0.000 3.085 308 T HA 0.267 4.619 4.350 0.003 0.000 0.241 308 T C 0.484 175.235 174.700 0.085 0.000 0.988 308 T CA -0.120 62.053 62.100 0.123 0.000 1.117 308 T CB 0.206 69.234 68.868 0.266 0.000 0.978 308 T HN 0.564 nan 8.240 nan 0.000 0.454 309 E N 0.427 120.686 120.200 0.099 0.000 2.314 309 E HA 0.717 5.069 4.350 0.003 0.000 0.272 309 E C -1.549 175.086 176.600 0.058 0.000 0.884 309 E CA -1.132 55.287 56.400 0.032 0.000 0.753 309 E CB 2.482 32.181 29.700 -0.002 0.000 1.213 309 E HN 0.512 nan 8.360 nan 0.000 0.432 310 A N 1.709 124.531 122.820 0.002 0.000 2.435 310 A HA 0.598 4.920 4.320 0.003 0.000 0.304 310 A C -0.993 176.567 177.584 -0.039 0.000 1.064 310 A CA -0.664 51.412 52.037 0.065 0.000 0.727 310 A CB 1.460 20.497 19.000 0.062 0.000 1.284 310 A HN 0.333 nan 8.150 nan 0.000 0.415 311 V N 3.890 123.808 119.914 0.006 0.000 2.348 311 V HA 0.382 4.504 4.120 0.003 0.000 0.270 311 V C -0.264 175.841 176.094 0.018 0.000 1.037 311 V CA -0.175 62.095 62.300 -0.051 0.000 0.872 311 V CB 0.744 32.583 31.823 0.025 0.000 1.002 311 V HN 0.828 nan 8.190 nan 0.000 0.464 312 M N 3.874 123.464 119.600 -0.016 0.000 2.436 312 M HA 0.478 4.960 4.480 0.003 0.000 0.331 312 M C -0.293 176.037 176.300 0.051 0.000 1.135 312 M CA -1.156 54.164 55.300 0.035 0.000 0.987 312 M CB 1.506 34.125 32.600 0.032 0.000 1.687 312 M HN 0.439 nan 8.290 nan 0.000 0.445 313 K N 2.122 122.571 120.400 0.081 0.000 2.379 313 K HA 0.387 4.709 4.320 0.003 0.000 0.284 313 K C -0.552 176.103 176.600 0.091 0.000 1.044 313 K CA -0.237 56.108 56.287 0.097 0.000 0.974 313 K CB 0.393 32.962 32.500 0.116 0.000 0.962 313 K HN 0.572 nan 8.250 nan 0.000 0.474 314 V N 1.530 121.487 119.914 0.072 0.000 3.166 314 V HA 0.649 4.771 4.120 0.003 0.000 0.317 314 V C -0.614 175.513 176.094 0.055 0.000 1.136 314 V CA -0.716 61.585 62.300 0.001 0.000 1.035 314 V CB 1.707 33.494 31.823 -0.059 0.000 1.110 314 V HN 0.959 nan 8.190 nan 0.000 0.450 315 H N 0.168 119.227 119.070 -0.018 0.000 2.895 315 H HA 0.805 5.363 4.556 0.003 0.000 0.373 315 H C -0.214 175.116 175.328 0.004 0.000 1.174 315 H CA -0.426 55.627 56.048 0.009 0.000 1.144 315 H CB 1.692 31.467 29.762 0.021 0.000 1.793 315 H HN 1.118 nan 8.280 nan 0.000 0.551 316 A N 1.944 124.843 122.820 0.132 0.000 2.540 316 A HA 0.209 4.530 4.320 0.003 0.000 0.239 316 A C 0.531 178.187 177.584 0.119 0.000 1.061 316 A CA -0.376 51.707 52.037 0.077 0.000 0.758 316 A CB -0.183 18.869 19.000 0.088 0.000 0.991 316 A HN 0.498 nan 8.150 nan 0.000 0.502 317 V N 5.424 125.361 119.914 0.038 0.000 2.539 317 V HA 0.032 4.153 4.120 0.003 0.000 0.300 317 V C -1.664 174.508 176.094 0.131 0.000 1.019 317 V CA -0.313 62.036 62.300 0.083 0.000 1.160 317 V CB -0.142 31.683 31.823 0.004 0.000 0.901 317 V HN 0.821 nan 8.190 nan 0.000 0.481 318 P HA 0.115 nan 4.420 nan 0.000 0.271 318 P C 0.574 177.943 177.300 0.115 0.000 1.218 318 P CA -0.304 62.893 63.100 0.162 0.000 0.780 318 P CB 0.459 32.274 31.700 0.192 0.000 0.901 319 Q N 1.892 121.744 119.800 0.086 0.000 2.230 319 Q HA 0.029 4.371 4.340 0.003 0.000 0.202 319 Q C -0.015 176.024 176.000 0.065 0.000 0.963 319 Q CA 0.744 56.586 55.803 0.066 0.000 0.866 319 Q CB 0.073 28.839 28.738 0.048 0.000 0.931 319 Q HN 0.404 nan 8.270 nan 0.000 0.452 320 A N 0.767 123.630 122.820 0.071 0.000 2.343 320 A HA 0.625 4.947 4.320 0.003 0.000 0.308 320 A C -1.293 176.352 177.584 0.101 0.000 1.092 320 A CA -0.673 51.406 52.037 0.069 0.000 0.751 320 A CB 2.260 21.284 19.000 0.040 0.000 1.203 320 A HN 0.111 nan 8.150 nan 0.000 0.452 321 V N 2.947 122.931 119.914 0.115 0.000 2.447 321 V HA 0.449 4.571 4.120 0.003 0.000 0.292 321 V C -0.660 175.526 176.094 0.153 0.000 1.021 321 V CA -0.322 62.081 62.300 0.172 0.000 0.850 321 V CB 1.343 33.293 31.823 0.212 0.000 1.005 321 V HN 0.970 nan 8.190 nan 0.000 0.426 322 E N 4.252 124.530 120.200 0.130 0.000 2.260 322 E HA 0.568 4.919 4.350 0.003 0.000 0.266 322 E C -1.914 174.617 176.600 -0.115 0.000 0.887 322 E CA -0.665 55.735 56.400 -0.001 0.000 0.777 322 E CB 2.630 32.372 29.700 0.070 0.000 1.205 322 E HN 0.593 nan 8.360 nan 0.000 0.414 323 Y N 1.506 121.603 120.300 -0.338 0.000 2.376 323 Y HA 0.436 4.988 4.550 0.004 0.000 0.340 323 Y C -0.944 174.625 175.900 -0.553 0.000 0.965 323 Y CA -0.618 57.329 58.100 -0.256 0.000 1.078 323 Y CB 1.312 39.724 38.460 -0.080 0.000 1.193 323 Y HN 0.465 nan 8.280 nan 0.000 0.452 324 Y N 0.384 120.579 120.300 -0.176 0.000 2.545 324 Y HA 0.744 5.296 4.550 0.004 0.000 0.348 324 Y C 0.377 175.750 175.900 -0.878 0.000 1.002 324 Y CA -1.508 56.378 58.100 -0.357 0.000 1.039 324 Y CB 2.337 40.800 38.460 0.005 0.000 1.271 324 Y HN 0.664 nan 8.280 nan 0.000 0.467 325 G N 1.217 109.504 108.800 -0.855 0.000 2.452 325 G HA2 0.684 4.646 3.960 0.003 0.000 0.324 325 G HA3 0.684 4.646 3.960 0.003 0.000 0.324 325 G C -1.884 172.579 174.900 -0.727 0.000 1.214 325 G CA -0.464 44.091 45.100 -0.909 0.000 0.947 325 G HN 0.344 nan 8.290 nan 0.000 0.478 326 F N 0.097 119.859 119.950 -0.314 0.000 2.576 326 F HA 0.562 5.091 4.527 0.003 0.000 0.313 326 F C -0.008 175.599 175.800 -0.322 0.000 1.078 326 F CA -0.767 56.995 58.000 -0.396 0.000 0.921 326 F CB 2.487 41.155 39.000 -0.553 0.000 1.232 326 F HN 0.127 nan 8.300 nan 0.000 0.459 327 L N 2.744 123.825 121.223 -0.238 0.000 2.334 327 L HA 0.579 4.921 4.340 0.003 0.000 0.276 327 L C -1.244 175.343 176.870 -0.473 0.000 1.014 327 L CA -0.671 54.015 54.840 -0.256 0.000 0.815 327 L CB 1.645 43.434 42.059 -0.451 0.000 1.268 327 L HN 0.465 nan 8.230 nan 0.000 0.428 328 F N 1.831 121.771 119.950 -0.018 0.000 2.522 328 F HA 0.420 4.949 4.527 0.003 0.000 0.324 328 F C -1.623 174.183 175.800 0.011 0.000 1.077 328 F CA -1.767 56.211 58.000 -0.038 0.000 0.944 328 F CB 1.195 40.200 39.000 0.008 0.000 1.175 328 F HN 0.292 nan 8.300 nan 0.000 0.468 329 P HA -0.038 nan 4.420 nan 0.000 0.220 329 P C -0.016 177.421 177.300 0.229 0.000 1.148 329 P CA 1.316 64.391 63.100 -0.042 0.000 0.803 329 P CB 0.114 31.625 31.700 -0.315 0.000 0.782 330 T N -7.055 107.704 114.554 0.342 0.000 2.792 330 T HA 0.304 4.656 4.350 0.003 0.000 0.303 330 T C 0.116 174.988 174.700 0.286 0.000 1.310 330 T CA -0.691 61.623 62.100 0.356 0.000 1.007 330 T CB 0.272 69.361 68.868 0.368 0.000 1.335 330 T HN -0.228 nan 8.240 nan 0.000 0.504 331 F N 1.599 121.553 119.950 0.007 0.000 2.186 331 F HA 0.239 4.768 4.527 0.003 0.000 0.299 331 F C 2.610 178.248 175.800 -0.270 0.000 1.090 331 F CA 1.686 59.545 58.000 -0.236 0.000 1.307 331 F CB -0.873 37.780 39.000 -0.578 0.000 1.019 331 F HN 0.830 nan 8.300 nan 0.000 0.489 332 A N -0.531 122.216 122.820 -0.122 0.000 1.908 332 A HA -0.246 4.075 4.320 0.003 0.000 0.218 332 A C 1.911 179.285 177.584 -0.351 0.000 1.181 332 A CA 2.098 53.981 52.037 -0.256 0.000 0.627 332 A CB -1.316 17.583 19.000 -0.167 0.000 0.818 332 A HN 0.590 nan 8.150 nan 0.000 0.445 333 H N -0.439 118.505 119.070 -0.210 0.000 2.353 333 H HA 0.027 4.585 4.556 0.003 0.000 0.300 333 H C 2.480 177.452 175.328 -0.593 0.000 1.090 333 H CA 1.688 57.601 56.048 -0.226 0.000 1.327 333 H CB -0.128 29.636 29.762 0.002 0.000 1.383 333 H HN 0.534 nan 8.280 nan 0.000 0.508 334 A N 0.270 122.581 122.820 -0.849 0.000 1.877 334 A HA -0.147 4.175 4.320 0.003 0.000 0.216 334 A C 2.532 179.584 177.584 -0.888 0.000 1.186 334 A CA 1.799 52.941 52.037 -1.492 0.000 0.620 334 A CB -0.802 17.504 19.000 -1.156 0.000 0.822 334 A HN 0.263 nan 8.150 nan 0.000 0.443 335 V N -0.658 118.804 119.914 -0.752 0.000 2.667 335 V HA -0.143 3.979 4.120 0.003 0.000 0.252 335 V C 2.731 178.568 176.094 -0.429 0.000 1.065 335 V CA 1.979 63.933 62.300 -0.577 0.000 1.083 335 V CB -0.342 31.114 31.823 -0.611 0.000 0.692 335 V HN 0.644 nan 8.190 nan 0.000 0.468 336 S N 0.076 115.536 115.700 -0.401 0.000 2.356 336 S HA -0.197 4.275 4.470 0.003 0.000 0.223 336 S C 2.205 176.636 174.600 -0.281 0.000 1.032 336 S CA 1.678 59.690 58.200 -0.314 0.000 1.005 336 S CB -0.286 62.769 63.200 -0.241 0.000 0.867 336 S HN 0.623 nan 8.310 nan 0.000 0.449 337 A N 1.358 124.003 122.820 -0.291 0.000 1.902 337 A HA -0.019 4.303 4.320 0.003 0.000 0.217 337 A C 2.066 179.518 177.584 -0.220 0.000 1.181 337 A CA 1.470 53.380 52.037 -0.212 0.000 0.623 337 A CB -0.889 18.017 19.000 -0.158 0.000 0.818 337 A HN 0.495 nan 8.150 nan 0.000 0.443 338 L N -0.112 120.946 121.223 -0.275 0.000 1.990 338 L HA -0.264 4.077 4.340 0.003 0.000 0.213 338 L C 2.714 179.474 176.870 -0.184 0.000 1.072 338 L CA 2.259 56.972 54.840 -0.212 0.000 0.755 338 L CB -1.128 40.809 42.059 -0.204 0.000 0.889 338 L HN 0.504 nan 8.230 nan 0.000 0.432 339 Q N -1.332 118.292 119.800 -0.293 0.000 2.061 339 Q HA -0.262 4.080 4.340 0.003 0.000 0.204 339 Q C 2.212 178.075 176.000 -0.228 0.000 0.984 339 Q CA 1.915 57.490 55.803 -0.380 0.000 0.846 339 Q CB -0.150 28.207 28.738 -0.635 0.000 0.902 339 Q HN 0.620 nan 8.270 nan 0.000 0.421 340 Q N 0.077 119.754 119.800 -0.204 0.000 2.119 340 Q HA -0.112 4.230 4.340 0.003 0.000 0.201 340 Q C 2.086 178.013 176.000 -0.120 0.000 0.972 340 Q CA 0.912 56.627 55.803 -0.147 0.000 0.847 340 Q CB -0.044 28.614 28.738 -0.133 0.000 0.903 340 Q HN 0.400 nan 8.270 nan 0.000 0.433 341 I N 0.422 120.918 120.570 -0.123 0.000 2.127 341 I HA -0.326 3.846 4.170 0.003 0.000 0.241 341 I C 2.623 178.688 176.117 -0.088 0.000 1.075 341 I CA 1.303 62.540 61.300 -0.105 0.000 1.334 341 I CB -0.228 37.708 38.000 -0.106 0.000 1.040 341 I HN 0.131 nan 8.210 nan 0.000 0.405 342 R N 0.663 121.115 120.500 -0.079 0.000 2.081 342 R HA -0.152 4.190 4.340 0.003 0.000 0.235 342 R C 2.401 178.677 176.300 -0.041 0.000 1.131 342 R CA 1.882 57.954 56.100 -0.047 0.000 0.960 342 R CB -0.116 30.177 30.300 -0.011 0.000 0.856 342 R HN 0.230 nan 8.270 nan 0.000 0.436 343 S N 0.044 115.710 115.700 -0.057 0.000 2.419 343 S HA -0.147 4.325 4.470 0.003 0.000 0.233 343 S C 1.843 176.414 174.600 -0.048 0.000 1.016 343 S CA 1.350 59.521 58.200 -0.048 0.000 0.974 343 S CB -0.145 63.016 63.200 -0.065 0.000 0.786 343 S HN 0.597 nan 8.310 nan 0.000 0.492 344 S N 0.870 116.532 115.700 -0.063 0.000 2.453 344 S HA -0.029 4.442 4.470 0.003 0.000 0.231 344 S C 0.614 175.180 174.600 -0.056 0.000 1.005 344 S CA 0.908 59.068 58.200 -0.067 0.000 0.949 344 S CB -0.407 62.735 63.200 -0.097 0.000 0.774 344 S HN 0.550 nan 8.310 nan 0.000 0.510 345 E N -1.075 119.096 120.200 -0.049 0.000 3.628 345 E HA -0.127 4.225 4.350 0.003 0.000 0.309 345 E C -1.130 175.437 176.600 -0.055 0.000 0.839 345 E CA 0.659 57.041 56.400 -0.030 0.000 1.123 345 E CB -1.810 27.885 29.700 -0.008 0.000 1.568 345 E HN 0.481 nan 8.360 nan 0.000 0.440 346 V N 2.108 121.948 119.914 -0.125 0.000 2.276 346 V HA 0.395 4.517 4.120 0.003 0.000 0.268 346 V C 0.253 176.234 176.094 -0.189 0.000 1.032 346 V CA -0.470 61.654 62.300 -0.293 0.000 0.810 346 V CB 0.157 31.726 31.823 -0.423 0.000 1.060 346 V HN 0.254 nan 8.190 nan 0.000 0.446 347 I N 2.377 122.931 120.570 -0.028 0.000 2.525 347 I HA 0.780 4.952 4.170 0.003 0.000 0.301 347 I C -2.252 173.934 176.117 0.115 0.000 0.992 347 I CA -2.516 58.797 61.300 0.022 0.000 1.162 347 I CB 2.078 40.068 38.000 -0.017 0.000 1.332 347 I HN 0.253 nan 8.210 nan 0.000 0.458 348 P HA 0.132 nan 4.420 nan 0.000 0.273 348 P C 0.373 177.514 177.300 -0.264 0.000 1.250 348 P CA -0.230 62.689 63.100 -0.301 0.000 0.793 348 P CB 0.555 31.840 31.700 -0.692 0.000 1.011 349 T N -1.148 113.187 114.554 -0.364 0.000 2.777 349 T HA -0.001 4.351 4.350 0.003 0.000 0.266 349 T C 1.013 175.564 174.700 -0.249 0.000 1.040 349 T CA 1.290 63.210 62.100 -0.300 0.000 1.141 349 T CB -0.191 68.507 68.868 -0.284 0.000 0.868 349 T HN 0.405 nan 8.240 nan 0.000 0.444 350 M N 0.144 119.550 119.600 -0.323 0.000 2.484 350 M HA 0.633 5.115 4.480 0.003 0.000 0.289 350 M C -2.261 173.863 176.300 -0.292 0.000 1.206 350 M CA -0.858 54.306 55.300 -0.227 0.000 0.892 350 M CB 2.623 35.180 32.600 -0.071 0.000 1.712 350 M HN 0.099 nan 8.290 nan 0.000 0.462 351 I N 2.570 122.986 120.570 -0.255 0.000 2.802 351 I HA 0.600 4.771 4.170 0.003 0.000 0.298 351 I C -1.601 174.347 176.117 -0.281 0.000 1.176 351 I CA -0.467 60.681 61.300 -0.254 0.000 1.025 351 I CB 2.262 40.118 38.000 -0.239 0.000 1.243 351 I HN 0.844 nan 8.210 nan 0.000 0.424 352 R N 5.357 125.682 120.500 -0.292 0.000 2.584 352 R HA 0.724 5.066 4.340 0.003 0.000 0.276 352 R C -2.191 173.866 176.300 -0.405 0.000 1.046 352 R CA -0.572 55.277 56.100 -0.418 0.000 0.906 352 R CB 2.244 32.188 30.300 -0.594 0.000 1.215 352 R HN 0.409 nan 8.270 nan 0.000 0.449 353 V N 4.918 124.604 119.914 -0.381 0.000 2.409 353 V HA 0.420 4.542 4.120 0.003 0.000 0.291 353 V C -1.118 174.850 176.094 -0.209 0.000 1.020 353 V CA -0.644 61.524 62.300 -0.221 0.000 0.848 353 V CB 1.388 33.087 31.823 -0.206 0.000 0.990 353 V HN 0.624 nan 8.190 nan 0.000 0.430 354 Y N 3.168 123.552 120.300 0.141 0.000 2.320 354 Y HA 0.414 4.966 4.550 0.003 0.000 0.334 354 Y C 0.710 176.756 175.900 0.244 0.000 1.055 354 Y CA -1.139 57.075 58.100 0.190 0.000 1.143 354 Y CB 0.807 39.361 38.460 0.156 0.000 1.193 354 Y HN 0.810 nan 8.280 nan 0.000 0.477 355 D N 3.492 124.088 120.400 0.326 0.000 2.369 355 D HA 0.019 4.661 4.640 0.003 0.000 0.241 355 D C -2.112 174.377 176.300 0.315 0.000 1.271 355 D CA -1.925 52.175 54.000 0.167 0.000 0.942 355 D CB 0.389 41.104 40.800 -0.142 0.000 1.129 355 D HN 0.216 nan 8.370 nan 0.000 0.476 356 P HA -0.087 nan 4.420 nan 0.000 0.218 356 P C 0.904 178.443 177.300 0.398 0.000 1.149 356 P CA 1.374 64.696 63.100 0.369 0.000 0.817 356 P CB 0.174 32.069 31.700 0.325 0.000 0.785 357 E N -0.487 119.920 120.200 0.346 0.000 2.072 357 E HA -0.161 4.191 4.350 0.003 0.000 0.190 357 E C 1.999 178.931 176.600 0.554 0.000 0.982 357 E CA 0.999 57.658 56.400 0.431 0.000 0.803 357 E CB -0.644 29.126 29.700 0.117 0.000 0.755 357 E HN 0.351 nan 8.360 nan 0.000 0.453 358 E N -0.433 120.007 120.200 0.401 0.000 2.208 358 E HA -0.103 4.249 4.350 0.003 0.000 0.193 358 E C 1.445 178.157 176.600 0.187 0.000 0.988 358 E CA 1.142 57.763 56.400 0.368 0.000 0.828 358 E CB 0.166 30.115 29.700 0.414 0.000 0.763 358 E HN 0.170 nan 8.360 nan 0.000 0.478 359 T N 0.816 115.528 114.554 0.263 0.000 2.708 359 T HA -0.196 4.156 4.350 0.003 0.000 0.266 359 T C 1.760 176.609 174.700 0.247 0.000 1.037 359 T CA 1.448 63.681 62.100 0.223 0.000 1.146 359 T CB -0.183 68.923 68.868 0.395 0.000 0.865 359 T HN 0.242 nan 8.240 nan 0.000 0.435 360 Q N 0.189 120.216 119.800 0.378 0.000 2.084 360 Q HA -0.048 4.294 4.340 0.003 0.000 0.202 360 Q C 2.352 178.346 176.000 -0.009 0.000 0.978 360 Q CA 1.094 57.133 55.803 0.394 0.000 0.844 360 Q CB -0.369 28.781 28.738 0.686 0.000 0.898 360 Q HN 0.335 nan 8.270 nan 0.000 0.426 361 L N 0.328 121.477 121.223 -0.124 0.000 2.012 361 L HA -0.189 4.153 4.340 0.003 0.000 0.210 361 L C 2.071 178.740 176.870 -0.335 0.000 1.073 361 L CA 1.887 56.377 54.840 -0.582 0.000 0.748 361 L CB -0.572 41.400 42.059 -0.146 0.000 0.891 361 L HN 0.007 nan 8.230 nan 0.000 0.431 362 S N -0.781 114.779 115.700 -0.234 0.000 2.400 362 S HA -0.125 4.347 4.470 0.003 0.000 0.232 362 S C 1.651 175.997 174.600 -0.424 0.000 1.025 362 S CA 1.645 59.649 58.200 -0.325 0.000 0.993 362 S CB -0.522 62.337 63.200 -0.568 0.000 0.808 362 S HN 0.478 nan 8.310 nan 0.000 0.478 363 F N 1.056 120.856 119.950 -0.251 0.000 2.473 363 F HA 0.279 4.808 4.527 0.003 0.000 0.294 363 F C 2.323 178.014 175.800 -0.183 0.000 1.103 363 F CA 0.403 58.253 58.000 -0.249 0.000 1.442 363 F CB -0.417 38.356 39.000 -0.378 0.000 1.097 363 F HN 0.156 nan 8.300 nan 0.000 0.547 364 A N -0.596 122.175 122.820 -0.082 0.000 2.016 364 A HA -0.152 4.170 4.320 0.003 0.000 0.217 364 A C 1.118 178.645 177.584 -0.096 0.000 1.162 364 A CA -0.018 51.941 52.037 -0.129 0.000 0.662 364 A CB -0.899 17.894 19.000 -0.346 0.000 0.812 364 A HN 0.558 nan 8.150 nan 0.000 0.450 365 W N 1.820 122.935 121.300 -0.308 0.000 2.081 365 W HA 0.478 5.140 4.660 0.003 0.000 0.433 365 W C -0.505 175.876 176.519 -0.231 0.000 0.876 365 W CA -0.257 56.928 57.345 -0.267 0.000 1.631 365 W CB -0.280 29.011 29.460 -0.282 0.000 1.757 365 W HN 0.184 nan 8.180 nan 0.000 0.298 366 K N 6.571 126.705 120.400 -0.444 0.000 2.575 366 K HA 0.208 4.530 4.320 0.003 0.000 0.255 366 K C -2.466 173.919 176.600 -0.358 0.000 0.953 366 K CA -1.042 54.978 56.287 -0.445 0.000 0.840 366 K CB 2.092 34.442 32.500 -0.250 0.000 1.303 366 K HN -0.077 nan 8.250 nan 0.000 0.438 367 P HA 0.008 nan 4.420 nan 0.000 0.228 367 P C -0.495 176.691 177.300 -0.191 0.000 1.151 367 P CA 0.522 63.453 63.100 -0.282 0.000 0.770 367 P CB 0.392 31.920 31.700 -0.287 0.000 0.786 375 F N 2.395 122.278 119.950 -0.111 0.000 2.259 375 F HA -0.047 4.482 4.527 0.003 0.000 0.298 375 F C 2.828 178.533 175.800 -0.159 0.000 1.088 375 F CA 1.633 59.562 58.000 -0.118 0.000 1.358 375 F CB 0.164 39.087 39.000 -0.129 0.000 1.040 375 F HN 0.203 nan 8.300 nan 0.000 0.505 376 T N -0.908 113.609 114.554 -0.063 0.000 2.821 376 T HA -0.164 4.187 4.350 0.003 0.000 0.267 376 T C 2.309 176.959 174.700 -0.083 0.000 1.046 376 T CA 1.722 63.727 62.100 -0.158 0.000 1.139 376 T CB -0.504 68.215 68.868 -0.248 0.000 0.871 376 T HN 0.344 nan 8.240 nan 0.000 0.454 377 S N 1.360 117.015 115.700 -0.075 0.000 2.383 377 S HA 0.106 4.578 4.470 0.003 0.000 0.227 377 S C 2.486 177.093 174.600 0.011 0.000 1.026 377 S CA 1.092 59.268 58.200 -0.041 0.000 0.981 377 S CB -0.978 62.182 63.200 -0.066 0.000 0.818 377 S HN 0.679 nan 8.310 nan 0.000 0.472 378 A N 1.849 124.681 122.820 0.020 0.000 1.933 378 A HA 0.091 4.413 4.320 0.003 0.000 0.218 378 A C 2.343 179.999 177.584 0.119 0.000 1.175 378 A CA 1.652 53.730 52.037 0.069 0.000 0.628 378 A CB -0.752 18.305 19.000 0.095 0.000 0.814 378 A HN 0.587 nan 8.150 nan 0.000 0.444 379 M N -0.926 118.751 119.600 0.128 0.000 2.200 379 M HA -0.089 4.393 4.480 0.003 0.000 0.265 379 M C 1.991 178.481 176.300 0.316 0.000 1.066 379 M CA 1.034 56.462 55.300 0.213 0.000 1.127 379 M CB -0.199 32.495 32.600 0.158 0.000 1.379 379 M HN 0.242 nan 8.290 nan 0.000 0.420 380 V N 0.365 120.440 119.914 0.267 0.000 2.427 380 V HA -0.230 3.892 4.120 0.003 0.000 0.248 380 V C 2.310 178.498 176.094 0.158 0.000 1.051 380 V CA 1.477 63.936 62.300 0.265 0.000 1.048 380 V CB -0.690 31.262 31.823 0.215 0.000 0.666 380 V HN 0.395 nan 8.190 nan 0.000 0.456 381 K N 0.376 120.849 120.400 0.121 0.000 2.032 381 K HA -0.207 4.115 4.320 0.003 0.000 0.209 381 K C 2.218 178.887 176.600 0.114 0.000 1.048 381 K CA 1.467 57.807 56.287 0.089 0.000 0.927 381 K CB -0.278 32.264 32.500 0.070 0.000 0.712 381 K HN 0.424 nan 8.250 nan 0.000 0.441 382 K N -0.189 120.313 120.400 0.171 0.000 2.097 382 K HA -0.173 4.148 4.320 0.003 0.000 0.205 382 K C 2.151 178.905 176.600 0.257 0.000 1.050 382 K CA 1.253 57.688 56.287 0.246 0.000 0.938 382 K CB -0.220 32.450 32.500 0.284 0.000 0.718 382 K HN 0.184 nan 8.250 nan 0.000 0.442 383 Y N 1.618 121.930 120.300 0.019 0.000 2.109 383 Y HA -0.218 4.334 4.550 0.003 0.000 0.285 383 Y C 1.872 177.730 175.900 -0.070 0.000 1.131 383 Y CA 1.374 59.381 58.100 -0.156 0.000 1.121 383 Y CB -0.143 37.829 38.460 -0.813 0.000 0.987 383 Y HN -0.093 nan 8.280 nan 0.000 0.495 384 L N -0.393 120.746 121.223 -0.140 0.000 2.042 384 L HA -0.278 4.064 4.340 0.003 0.000 0.210 384 L C 3.009 179.803 176.870 -0.128 0.000 1.076 384 L CA 1.792 56.519 54.840 -0.188 0.000 0.749 384 L CB -1.690 40.328 42.059 -0.068 0.000 0.893 384 L HN 0.603 nan 8.230 nan 0.000 0.432 385 H N -1.761 117.287 119.070 -0.037 0.000 2.491 385 H HA -0.224 4.334 4.556 0.003 0.000 0.290 385 H C 1.964 177.271 175.328 -0.035 0.000 1.050 385 H CA 1.656 57.692 56.048 -0.020 0.000 1.309 385 H CB -0.822 nan 29.762 nan 0.000 1.392 385 H HN 0.517 nan 8.280 nan 0.000 0.554 386 Y N 1.138 121.341 120.300 -0.162 0.000 2.365 386 Y HA 0.035 4.587 4.550 0.003 0.000 0.293 386 Y C 2.180 178.037 175.900 -0.072 0.000 1.119 386 Y CA 1.187 59.181 58.100 -0.177 0.000 1.203 386 Y CB 0.190 38.535 38.460 -0.191 0.000 1.026 386 Y HN 0.502 nan 8.280 nan 0.000 0.549 387 I N -2.029 118.449 120.570 -0.153 0.000 3.735 387 I HA 0.179 4.351 4.170 0.003 0.000 0.310 387 I C 1.335 177.375 176.117 -0.129 0.000 1.270 387 I CA 0.351 61.563 61.300 -0.146 0.000 1.207 387 I CB -0.199 37.672 38.000 -0.214 0.000 1.013 387 I HN -0.016 nan 8.210 nan 0.000 0.452 388 R N 0.575 120.976 120.500 -0.165 0.000 2.275 388 R HA 0.152 4.494 4.340 0.003 0.000 0.199 388 R C 1.456 177.621 176.300 -0.226 0.000 0.989 388 R CA 0.767 56.775 56.100 -0.155 0.000 1.016 388 R CB 0.153 30.375 30.300 -0.129 0.000 0.918 388 R HN 0.391 nan 8.270 nan 0.000 0.473 389 S N -0.968 114.518 115.700 -0.356 0.000 2.593 389 S HA 0.262 4.734 4.470 0.003 0.000 0.235 389 S C -0.346 173.710 174.600 -0.906 0.000 1.059 389 S CA -0.148 57.675 58.200 -0.629 0.000 0.953 389 S CB 0.623 63.340 63.200 -0.805 0.000 0.897 389 S HN -0.005 nan 8.310 nan 0.000 0.507 390 F N 2.043 121.784 119.950 -0.347 0.000 2.540 390 F HA 0.413 4.942 4.527 0.003 0.000 0.317 390 F C -0.123 175.617 175.800 -0.100 0.000 1.104 390 F CA -1.501 56.353 58.000 -0.243 0.000 0.913 390 F CB 0.799 39.583 39.000 -0.361 0.000 1.170 390 F HN -0.151 nan 8.300 nan 0.000 0.450 391 D N 2.704 123.179 120.400 0.125 0.000 2.487 391 D HA -0.084 4.558 4.640 0.003 0.000 0.243 391 D C 0.968 177.343 176.300 0.125 0.000 1.154 391 D CA 0.205 54.256 54.000 0.085 0.000 0.876 391 D CB 0.481 41.284 40.800 0.004 0.000 1.161 391 D HN 0.500 nan 8.370 nan 0.000 0.478 392 F N 2.897 122.906 119.950 0.099 0.000 2.641 392 F HA 0.036 4.565 4.527 0.003 0.000 0.298 392 F C 1.522 177.460 175.800 0.230 0.000 1.146 392 F CA 0.435 58.524 58.000 0.148 0.000 1.464 392 F CB -0.170 38.885 39.000 0.093 0.000 1.101 392 F HN 0.184 nan 8.300 nan 0.000 0.585 393 K N 0.278 120.397 120.400 -0.469 0.000 2.459 393 K HA 0.051 4.373 4.320 0.003 0.000 0.193 393 K C 0.651 177.269 176.600 0.031 0.000 1.030 393 K CA 0.434 56.539 56.287 -0.303 0.000 1.026 393 K CB -0.108 32.141 32.500 -0.418 0.000 0.809 393 K HN 0.355 nan 8.250 nan 0.000 0.504 394 N N -0.151 118.624 118.700 0.125 0.000 2.239 394 N HA 0.026 4.768 4.740 0.003 0.000 0.208 394 N C -0.227 175.467 175.510 0.307 0.000 1.200 394 N CA 0.042 53.231 53.050 0.231 0.000 0.895 394 N CB 1.016 39.633 38.487 0.217 0.000 1.085 394 N HN -0.174 nan 8.380 nan 0.000 0.500 395 V N 2.365 122.484 119.914 0.342 0.000 2.529 395 V HA 0.024 4.145 4.120 0.003 0.000 0.292 395 V C 0.391 176.757 176.094 0.454 0.000 1.028 395 V CA -0.067 62.487 62.300 0.423 0.000 1.074 395 V CB 0.156 32.280 31.823 0.502 0.000 0.958 395 V HN 0.203 nan 8.190 nan 0.000 0.481 396 C N 6.384 125.949 119.300 0.440 0.000 2.411 396 C HA 0.621 5.083 4.460 0.003 0.000 0.330 396 C C 0.069 175.340 174.990 0.468 0.000 1.224 396 C CA -0.837 58.453 59.018 0.454 0.000 1.770 396 C CB 1.045 29.039 27.740 0.424 0.000 2.297 396 C HN 0.782 nan 8.230 nan 0.000 0.507 397 L N 2.754 124.257 121.223 0.467 0.000 2.334 397 L HA 0.677 5.018 4.340 0.003 0.000 0.277 397 L C 0.121 177.255 176.870 0.440 0.000 1.075 397 L CA 0.793 55.894 54.840 0.435 0.000 0.804 397 L CB 1.370 43.666 42.059 0.396 0.000 1.174 397 L HN 0.727 nan 8.230 nan 0.000 0.438 398 S N 3.866 119.757 115.700 0.318 0.000 2.521 398 S HA 0.767 5.238 4.470 0.003 0.000 0.295 398 S C -1.043 173.576 174.600 0.033 0.000 1.098 398 S CA -0.523 57.804 58.200 0.212 0.000 0.999 398 S CB 0.952 64.362 63.200 0.350 0.000 1.034 398 S HN 0.441 nan 8.310 nan 0.000 0.483 399 I N 5.371 125.908 120.570 -0.054 0.000 2.354 399 I HA 0.602 4.774 4.170 0.003 0.000 0.292 399 I C -0.333 175.694 176.117 -0.151 0.000 0.989 399 I CA -0.615 60.557 61.300 -0.213 0.000 1.188 399 I CB 0.697 38.632 38.000 -0.107 0.000 1.342 399 I HN 0.691 nan 8.210 nan 0.000 0.457 400 I N 4.076 124.560 120.570 -0.144 0.000 2.533 400 I HA 0.760 4.932 4.170 0.003 0.000 0.290 400 I C 0.474 176.357 176.117 -0.390 0.000 1.056 400 I CA -0.449 60.726 61.300 -0.208 0.000 1.057 400 I CB 2.245 40.211 38.000 -0.056 0.000 1.240 400 I HN 0.717 nan 8.210 nan 0.000 0.423 401 G N 4.980 113.298 108.800 -0.803 0.000 2.524 401 G HA2 0.820 4.782 3.960 0.003 0.000 0.310 401 G HA3 0.820 4.782 3.960 0.003 0.000 0.310 401 G C -1.478 172.708 174.900 -1.190 0.000 1.279 401 G CA -0.395 43.889 45.100 -1.361 0.000 0.974 401 G HN 0.367 nan 8.290 nan 0.000 0.484 402 F N -0.104 119.541 119.950 -0.507 0.000 2.569 402 F HA 0.566 5.095 4.527 0.003 0.000 0.312 402 F C 0.131 175.822 175.800 -0.182 0.000 1.109 402 F CA -0.797 57.050 58.000 -0.254 0.000 0.919 402 F CB 2.759 41.676 39.000 -0.139 0.000 1.211 402 F HN 0.324 nan 8.300 nan 0.000 0.446 403 E N 1.073 121.295 120.200 0.037 0.000 2.340 403 E HA 0.783 5.134 4.350 0.003 0.000 0.273 403 E C -0.274 176.341 176.600 0.024 0.000 0.891 403 E CA -1.109 55.338 56.400 0.078 0.000 0.757 403 E CB 2.957 32.753 29.700 0.160 0.000 1.231 403 E HN 0.913 nan 8.360 nan 0.000 0.439 404 G N 1.566 110.401 108.800 0.057 0.000 2.320 404 G HA2 0.026 3.988 3.960 0.003 0.000 0.274 404 G HA3 0.026 3.988 3.960 0.003 0.000 0.274 404 G C -3.087 171.832 174.900 0.031 0.000 1.324 404 G CA -1.086 44.031 45.100 0.029 0.000 0.957 404 G HN 0.326 nan 8.290 nan 0.000 0.481 405 P HA 0.208 nan 4.420 nan 0.000 0.269 405 P C 0.774 178.078 177.300 0.006 0.000 1.215 405 P CA -0.019 63.090 63.100 0.016 0.000 0.780 405 P CB 0.917 32.622 31.700 0.007 0.000 0.898 406 K N 2.513 122.919 120.400 0.010 0.000 2.032 406 K HA -0.212 4.110 4.320 0.003 0.000 0.209 406 K C 1.442 178.040 176.600 -0.004 0.000 1.048 406 K CA 1.760 58.048 56.287 0.002 0.000 0.927 406 K CB -0.149 32.354 32.500 0.005 0.000 0.712 406 K HN 0.229 nan 8.250 nan 0.000 0.441 407 K N 0.159 120.560 120.400 0.002 0.000 2.097 407 K HA -0.105 4.217 4.320 0.003 0.000 0.206 407 K C 2.038 178.662 176.600 0.040 0.000 1.049 407 K CA 1.387 57.680 56.287 0.010 0.000 0.933 407 K CB 0.003 32.501 32.500 -0.003 0.000 0.717 407 K HN 0.004 nan 8.250 nan 0.000 0.442 408 V N 0.680 120.608 119.914 0.022 0.000 2.283 408 V HA -0.201 3.921 4.120 0.003 0.000 0.243 408 V C 2.215 178.333 176.094 0.039 0.000 1.039 408 V CA 1.389 63.714 62.300 0.041 0.000 1.016 408 V CB -0.234 31.552 31.823 -0.062 0.000 0.650 408 V HN 0.067 nan 8.190 nan 0.000 0.449 409 V N 0.341 120.230 119.914 -0.042 0.000 2.332 409 V HA -0.286 3.836 4.120 0.003 0.000 0.248 409 V C 2.298 178.282 176.094 -0.184 0.000 1.055 409 V CA 2.252 64.495 62.300 -0.095 0.000 1.038 409 V CB -0.731 31.059 31.823 -0.055 0.000 0.651 409 V HN 0.567 nan 8.190 nan 0.000 0.450 410 D N -0.591 119.746 120.400 -0.104 0.000 2.104 410 D HA -0.194 4.448 4.640 0.003 0.000 0.194 410 D C 1.857 178.088 176.300 -0.115 0.000 0.994 410 D CA 1.492 55.411 54.000 -0.135 0.000 0.830 410 D CB -0.330 40.439 40.800 -0.051 0.000 0.959 410 D HN 0.479 nan 8.370 nan 0.000 0.452 411 F N 0.985 120.874 119.950 -0.102 0.000 2.146 411 F HA -0.143 4.386 4.527 0.003 0.000 0.298 411 F C 2.421 178.175 175.800 -0.077 0.000 1.096 411 F CA 1.586 59.546 58.000 -0.065 0.000 1.275 411 F CB -0.286 38.718 39.000 0.008 0.000 1.008 411 F HN 0.091 nan 8.300 nan 0.000 0.480 412 H N -0.372 118.575 119.070 -0.205 0.000 2.353 412 H HA -0.147 4.411 4.556 0.003 0.000 0.300 412 H C 2.468 177.504 175.328 -0.486 0.000 1.090 412 H CA 1.427 57.321 56.048 -0.256 0.000 1.327 412 H CB -0.188 29.599 29.762 0.041 0.000 1.383 412 H HN 0.233 nan 8.280 nan 0.000 0.508 413 R N 0.869 120.899 120.500 -0.783 0.000 2.075 413 R HA -0.122 4.219 4.340 0.003 0.000 0.232 413 R C 2.554 178.304 176.300 -0.918 0.000 1.126 413 R CA 1.807 57.098 56.100 -1.348 0.000 0.963 413 R CB -0.427 28.925 30.300 -1.581 0.000 0.858 413 R HN 0.315 nan 8.270 nan 0.000 0.435 414 T N -1.123 113.056 114.554 -0.624 0.000 2.867 414 T HA -0.088 4.264 4.350 0.003 0.000 0.268 414 T C 2.003 176.509 174.700 -0.323 0.000 1.057 414 T CA 1.807 63.664 62.100 -0.403 0.000 1.136 414 T CB -0.183 68.520 68.868 -0.276 0.000 0.874 414 T HN 0.274 nan 8.240 nan 0.000 0.466 415 S N -0.057 115.375 115.700 -0.446 0.000 2.348 415 S HA -0.070 4.402 4.470 0.003 0.000 0.221 415 S C 2.086 176.555 174.600 -0.218 0.000 1.033 415 S CA 1.550 59.510 58.200 -0.401 0.000 1.010 415 S CB -0.774 62.042 63.200 -0.640 0.000 0.891 415 S HN 0.423 nan 8.310 nan 0.000 0.442 416 V N 1.479 121.304 119.914 -0.149 0.000 2.287 416 V HA -0.122 4.000 4.120 0.003 0.000 0.248 416 V C 2.298 178.433 176.094 0.068 0.000 1.053 416 V CA 1.964 64.270 62.300 0.010 0.000 1.027 416 V CB -0.961 30.996 31.823 0.223 0.000 0.646 416 V HN 0.474 nan 8.190 nan 0.000 0.447 417 F N 0.755 120.571 119.950 -0.224 0.000 2.171 417 F HA -0.159 4.370 4.527 0.003 0.000 0.300 417 F C 2.274 177.951 175.800 -0.205 0.000 1.090 417 F CA 1.617 59.467 58.000 -0.249 0.000 1.293 417 F CB -1.005 37.864 39.000 -0.218 0.000 1.013 417 F HN 0.307 nan 8.300 nan 0.000 0.486 418 D N 0.238 120.647 120.400 0.015 0.000 2.097 418 D HA -0.182 4.460 4.640 0.003 0.000 0.195 418 D C 2.312 178.574 176.300 -0.063 0.000 0.989 418 D CA 1.321 55.298 54.000 -0.040 0.000 0.827 418 D CB -0.239 40.520 40.800 -0.068 0.000 0.966 418 D HN 0.257 nan 8.370 nan 0.000 0.456 419 I N 0.002 120.526 120.570 -0.078 0.000 2.163 419 I HA -0.262 3.910 4.170 0.003 0.000 0.243 419 I C 2.390 178.454 176.117 -0.088 0.000 1.085 419 I CA 0.708 61.958 61.300 -0.082 0.000 1.347 419 I CB -0.219 37.726 38.000 -0.092 0.000 1.044 419 I HN 0.136 nan 8.210 nan 0.000 0.408 420 L N 0.395 121.531 121.223 -0.145 0.000 2.079 420 L HA -0.239 4.102 4.340 0.003 0.000 0.210 420 L C 2.743 179.524 176.870 -0.148 0.000 1.081 420 L CA 1.799 56.517 54.840 -0.204 0.000 0.752 420 L CB -0.681 41.034 42.059 -0.574 0.000 0.896 420 L HN 0.392 nan 8.230 nan 0.000 0.433 421 S N -0.717 114.903 115.700 -0.133 0.000 2.447 421 S HA -0.149 4.323 4.470 0.003 0.000 0.233 421 S C 1.760 176.344 174.600 -0.028 0.000 1.006 421 S CA 0.684 58.839 58.200 -0.075 0.000 0.957 421 S CB -0.231 62.935 63.200 -0.056 0.000 0.773 421 S HN 0.405 nan 8.310 nan 0.000 0.507 422 K N 1.127 121.513 120.400 -0.024 0.000 2.444 422 K HA 0.223 4.545 4.320 0.003 0.000 0.193 422 K C 0.311 176.931 176.600 0.033 0.000 1.024 422 K CA 0.161 56.448 56.287 -0.001 0.000 1.077 422 K CB 0.023 32.513 32.500 -0.017 0.000 0.833 422 K HN 0.394 nan 8.250 nan 0.000 0.517 423 N N 0.437 119.171 118.700 0.057 0.000 2.416 423 N HA 0.121 4.863 4.740 0.003 0.000 0.267 423 N C -0.436 175.173 175.510 0.165 0.000 1.294 423 N CA 0.326 53.469 53.050 0.154 0.000 0.891 423 N CB 1.598 40.181 38.487 0.161 0.000 1.238 423 N HN 0.033 nan 8.380 nan 0.000 0.508 424 A N 0.086 122.932 122.820 0.044 0.000 2.816 424 A HA -0.244 4.078 4.320 0.003 0.000 0.270 424 A C 0.831 178.352 177.584 -0.104 0.000 1.413 424 A CA 1.026 53.034 52.037 -0.048 0.000 0.866 424 A CB -2.028 16.847 19.000 -0.209 0.000 1.032 424 A HN 0.508 nan 8.150 nan 0.000 0.642 425 A N -1.126 121.591 122.820 -0.172 0.000 2.445 425 A HA 0.547 4.869 4.320 0.003 0.000 0.242 425 A C -0.192 177.284 177.584 -0.180 0.000 1.075 425 A CA 0.757 52.487 52.037 -0.511 0.000 0.777 425 A CB 0.057 18.575 19.000 -0.804 0.000 1.013 425 A HN 1.648 nan 8.150 nan 0.000 0.493 426 F N 2.081 121.813 119.950 -0.364 0.000 2.445 426 F HA 0.565 5.093 4.527 0.003 0.000 0.348 426 F C 0.650 176.301 175.800 -0.248 0.000 1.125 426 F CA -0.559 57.292 58.000 -0.248 0.000 0.983 426 F CB 0.999 39.795 39.000 -0.339 0.000 1.198 426 F HN 0.701 nan 8.300 nan 0.000 0.436 427 G N 6.132 114.447 108.800 -0.809 0.000 2.365 427 G HA2 0.289 4.251 3.960 0.003 0.000 0.249 427 G HA3 0.289 4.251 3.960 0.003 0.000 0.249 427 G C 0.211 174.486 174.900 -1.043 0.000 1.288 427 G CA -0.469 43.973 45.100 -1.096 0.000 0.887 427 G HN 0.838 nan 8.290 nan 0.000 0.524 428 L N 2.269 123.029 121.223 -0.772 0.000 2.693 428 L HA 0.314 4.656 4.340 0.003 0.000 0.235 428 L C 1.579 178.368 176.870 -0.135 0.000 1.127 428 L CA 0.396 55.044 54.840 -0.319 0.000 0.914 428 L CB -0.674 41.373 42.059 -0.020 0.000 1.193 428 L HN 0.979 nan 8.230 nan 0.000 0.502 429 G N 0.960 109.627 108.800 -0.222 0.000 2.693 429 G HA2 -0.226 3.736 3.960 0.003 0.000 0.226 429 G HA3 -0.226 3.736 3.960 0.003 0.000 0.226 429 G C -0.280 174.692 174.900 0.119 0.000 1.354 429 G CA -0.224 44.870 45.100 -0.010 0.000 0.873 429 G HN 0.383 nan 8.290 nan 0.000 0.562 430 S N -0.989 114.723 115.700 0.020 0.000 2.599 430 S HA 0.985 5.457 4.470 0.003 0.000 0.294 430 S C -0.075 174.355 174.600 -0.284 0.000 1.094 430 S CA 0.418 58.593 58.200 -0.042 0.000 0.931 430 S CB 2.076 65.046 63.200 -0.383 0.000 1.093 430 S HN 2.501 nan 8.310 nan 0.000 0.488 431 A N 1.173 123.911 122.820 -0.138 0.000 2.374 431 A HA 0.887 5.209 4.320 0.003 0.000 0.317 431 A C -3.026 174.455 177.584 -0.172 0.000 1.094 431 A CA -2.165 49.668 52.037 -0.340 0.000 0.765 431 A CB 0.156 18.975 19.000 -0.302 0.000 1.268 431 A HN 0.632 nan 8.150 nan 0.000 0.438 432 P HA 0.354 nan 4.420 nan 0.000 0.266 432 P C 1.020 178.301 177.300 -0.031 0.000 1.195 432 P CA 1.864 64.934 63.100 -0.050 0.000 0.768 432 P CB 0.461 32.169 31.700 0.015 0.000 0.838 433 G N 2.914 111.711 108.800 -0.006 0.000 2.574 433 G HA2 -0.329 3.633 3.960 0.003 0.000 0.282 433 G HA3 -0.329 3.633 3.960 0.003 0.000 0.282 433 G C 0.466 175.299 174.900 -0.111 0.000 1.257 433 G CA 0.098 45.187 45.100 -0.018 0.000 0.956 433 G HN 0.562 nan 8.290 nan 0.000 0.560 434 K N 1.143 121.399 120.400 -0.241 0.000 2.417 434 K HA 0.118 4.440 4.320 0.003 0.000 0.196 434 K C 2.683 179.079 176.600 -0.339 0.000 1.023 434 K CA 0.969 56.930 56.287 -0.545 0.000 1.122 434 K CB -0.086 32.128 32.500 -0.476 0.000 0.850 434 K HN 0.724 nan 8.250 nan 0.000 0.521 435 T N -1.425 113.017 114.554 -0.185 0.000 2.685 435 T HA -0.257 4.094 4.350 0.003 0.000 0.268 435 T C 1.622 176.234 174.700 -0.147 0.000 1.034 435 T CA 0.951 62.958 62.100 -0.155 0.000 1.149 435 T CB -0.549 68.226 68.868 -0.155 0.000 0.860 435 T HN 0.395 nan 8.240 nan 0.000 0.449 436 W N 2.123 123.295 121.300 -0.214 0.000 2.290 436 W HA -0.079 4.583 4.660 0.004 0.000 0.328 436 W C 2.758 179.161 176.519 -0.194 0.000 1.272 436 W CA 1.226 58.469 57.345 -0.169 0.000 1.262 436 W CB -0.367 29.037 29.460 -0.094 0.000 1.151 436 W HN 0.402 nan 8.180 nan 0.000 0.473 437 A N -0.580 122.246 122.820 0.010 0.000 2.462 437 A HA 0.102 4.423 4.320 0.003 0.000 0.261 437 A C 1.214 178.583 177.584 -0.358 0.000 1.323 437 A CA 0.260 52.219 52.037 -0.130 0.000 0.913 437 A CB -0.467 18.452 19.000 -0.136 0.000 1.028 437 A HN 0.407 nan 8.150 nan 0.000 0.511 438 E N -0.341 119.661 120.200 -0.330 0.000 2.415 438 E HA -0.003 4.348 4.350 0.003 0.000 0.197 438 E C 1.348 177.747 176.600 -0.334 0.000 1.007 438 E CA 0.094 56.202 56.400 -0.488 0.000 0.890 438 E CB 0.095 29.692 29.700 -0.171 0.000 0.891 438 E HN 0.517 nan 8.360 nan 0.000 0.496 439 K N 1.443 121.752 120.400 -0.151 0.000 2.152 439 K HA -0.174 4.148 4.320 0.003 0.000 0.206 439 K C 2.221 178.835 176.600 0.023 0.000 1.048 439 K CA 1.308 57.607 56.287 0.019 0.000 0.933 439 K CB -0.102 32.413 32.500 0.025 0.000 0.721 439 K HN 0.097 nan 8.250 nan 0.000 0.447 440 R N 0.089 120.513 120.500 -0.125 0.000 2.200 440 R HA -0.182 4.160 4.340 0.003 0.000 0.234 440 R C 1.429 177.745 176.300 0.026 0.000 1.127 440 R CA 1.569 57.598 56.100 -0.119 0.000 0.989 440 R CB -0.794 29.374 30.300 -0.221 0.000 0.869 440 R HN 0.392 nan 8.270 nan 0.000 0.459 441 Y N 1.111 121.470 120.300 0.098 0.000 2.497 441 Y HA -0.097 4.454 4.550 0.003 0.000 0.292 441 Y C 1.361 177.437 175.900 0.293 0.000 1.137 441 Y CA 0.066 58.294 58.100 0.213 0.000 1.285 441 Y CB 0.117 38.757 38.460 0.299 0.000 0.991 441 Y HN 0.136 nan 8.280 nan 0.000 0.556 442 D N -0.179 120.443 120.400 0.371 0.000 2.354 442 D HA -0.013 4.629 4.640 0.003 0.000 0.209 442 D C 2.040 178.382 176.300 0.070 0.000 1.015 442 D CA 0.309 54.551 54.000 0.402 0.000 0.867 442 D CB 0.062 41.123 40.800 0.435 0.000 0.933 442 D HN 0.346 nan 8.370 nan 0.000 0.520 443 L N 1.575 122.727 121.223 -0.118 0.000 2.013 443 L HA -0.151 4.191 4.340 0.003 0.000 0.212 443 L C -0.449 176.282 176.870 -0.233 0.000 1.073 443 L CA 1.500 56.187 54.840 -0.255 0.000 0.753 443 L CB -1.610 40.339 42.059 -0.184 0.000 0.890 443 L HN 0.087 nan 8.230 nan 0.000 0.432 444 P HA -0.187 nan 4.420 nan 0.000 0.225 444 P C 1.118 178.252 177.300 -0.277 0.000 1.148 444 P CA 1.403 64.203 63.100 -0.499 0.000 0.779 444 P CB -0.090 30.860 31.700 -1.251 0.000 0.780 445 Y N -0.035 120.223 120.300 -0.070 0.000 2.352 445 Y HA -0.059 4.493 4.550 0.003 0.000 0.292 445 Y C 2.487 178.411 175.900 0.040 0.000 1.136 445 Y CA 0.716 58.867 58.100 0.086 0.000 1.227 445 Y CB -0.913 37.641 38.460 0.157 0.000 0.991 445 Y HN -0.127 nan 8.280 nan 0.000 0.545 446 I N -0.405 120.188 120.570 0.038 0.000 2.439 446 I HA -0.218 3.954 4.170 0.003 0.000 0.251 446 I C 2.552 178.728 176.117 0.097 0.000 1.139 446 I CA 0.946 62.253 61.300 0.011 0.000 1.438 446 I CB -0.376 37.505 38.000 -0.199 0.000 1.085 446 I HN 0.089 nan 8.210 nan 0.000 0.427 447 R N 1.519 122.035 120.500 0.028 0.000 2.091 447 R HA -0.211 4.131 4.340 0.003 0.000 0.238 447 R C 1.778 178.128 176.300 0.084 0.000 1.136 447 R CA 2.148 58.270 56.100 0.037 0.000 0.959 447 R CB -0.199 30.083 30.300 -0.029 0.000 0.856 447 R HN 0.270 nan 8.270 nan 0.000 0.437 448 D N -0.053 120.409 120.400 0.103 0.000 2.123 448 D HA -0.199 4.443 4.640 0.003 0.000 0.196 448 D C 1.598 177.998 176.300 0.167 0.000 0.992 448 D CA 1.230 55.295 54.000 0.108 0.000 0.833 448 D CB -0.409 40.471 40.800 0.132 0.000 0.954 448 D HN 0.241 nan 8.370 nan 0.000 0.455 449 F N 1.444 121.477 119.950 0.139 0.000 2.102 449 F HA -0.144 4.385 4.527 0.002 0.000 0.298 449 F C 2.200 178.158 175.800 0.263 0.000 1.105 449 F CA 1.130 59.266 58.000 0.226 0.000 1.239 449 F CB -0.228 38.887 39.000 0.192 0.000 0.991 449 F HN -0.124 nan 8.300 nan 0.000 0.474 450 L N -0.056 121.340 121.223 0.288 0.000 2.013 450 L HA -0.288 4.054 4.340 0.003 0.000 0.212 450 L C 2.528 179.431 176.870 0.056 0.000 1.073 450 L CA 1.448 56.382 54.840 0.156 0.000 0.753 450 L CB -1.020 41.122 42.059 0.138 0.000 0.890 450 L HN 0.261 nan 8.230 nan 0.000 0.432 451 L N -0.444 120.805 121.223 0.044 0.000 2.131 451 L HA -0.227 4.115 4.340 0.003 0.000 0.210 451 L C 1.955 178.760 176.870 -0.108 0.000 1.092 451 L CA 0.995 55.834 54.840 -0.001 0.000 0.759 451 L CB -0.557 41.493 42.059 -0.014 0.000 0.903 451 L HN 0.300 nan 8.230 nan 0.000 0.435 452 D N -1.144 119.128 120.400 -0.215 0.000 2.348 452 D HA -0.084 4.558 4.640 0.003 0.000 0.216 452 D C 0.550 176.334 176.300 -0.860 0.000 0.970 452 D CA 1.032 54.731 54.000 -0.501 0.000 0.889 452 D CB 0.012 40.467 40.800 -0.574 0.000 0.912 452 D HN 0.458 nan 8.370 nan 0.000 0.524 453 H N -0.789 118.120 119.070 -0.268 0.000 2.676 453 H HA 0.209 4.767 4.556 0.003 0.000 0.238 453 H C -0.155 175.103 175.328 -0.118 0.000 1.276 453 H CA -0.405 55.495 56.048 -0.247 0.000 0.983 453 H CB 0.074 29.582 29.762 -0.423 0.000 2.000 453 H HN -0.202 nan 8.280 nan 0.000 0.584 454 N N 0.454 119.139 118.700 -0.024 0.000 2.776 454 N HA -0.179 4.562 4.740 0.003 0.000 0.250 454 N C -0.969 174.598 175.510 0.095 0.000 1.112 454 N CA 0.868 53.940 53.050 0.036 0.000 0.733 454 N CB -0.757 37.741 38.487 0.018 0.000 1.097 454 N HN 0.494 nan 8.380 nan 0.000 0.558 455 M N -0.262 119.404 119.600 0.110 0.000 2.691 455 M HA 0.679 5.161 4.480 0.003 0.000 0.293 455 M C -0.892 175.552 176.300 0.240 0.000 1.259 455 M CA -0.713 54.656 55.300 0.115 0.000 0.827 455 M CB 2.108 34.735 32.600 0.045 0.000 1.753 455 M HN 0.251 nan 8.290 nan 0.000 0.465 456 W N 0.243 121.610 121.300 0.113 0.000 3.118 456 W HA 0.833 5.495 4.660 0.003 0.000 0.328 456 W C -2.670 173.898 176.519 0.081 0.000 1.239 456 W CA -1.048 56.353 57.345 0.094 0.000 1.176 456 W CB 0.600 30.180 29.460 0.200 0.000 1.433 456 W HN 0.566 nan 8.180 nan 0.000 0.562 457 V N 2.060 122.167 119.914 0.321 0.000 2.888 457 V HA 0.547 4.669 4.120 0.003 0.000 0.309 457 V C -1.697 174.473 176.094 0.126 0.000 1.114 457 V CA -0.042 62.322 62.300 0.106 0.000 0.940 457 V CB 2.044 33.873 31.823 0.009 0.000 1.021 457 V HN 0.727 nan 8.190 nan 0.000 0.426 458 D N 2.144 122.443 120.400 -0.168 0.000 2.610 458 D HA 0.752 5.394 4.640 0.003 0.000 0.271 458 D C -1.193 174.608 176.300 -0.831 0.000 1.174 458 D CA 0.169 53.945 54.000 -0.374 0.000 0.949 458 D CB 2.597 43.304 40.800 -0.154 0.000 1.430 458 D HN 0.775 nan 8.370 nan 0.000 0.467 459 V N -1.906 117.725 119.914 -0.471 0.000 2.962 459 V HA 1.035 5.156 4.120 0.003 0.000 0.313 459 V C -1.129 174.938 176.094 -0.046 0.000 1.099 459 V CA -0.847 61.253 62.300 -0.333 0.000 0.971 459 V CB 1.307 32.942 31.823 -0.313 0.000 1.028 459 V HN 0.773 nan 8.190 nan 0.000 0.430 460 A N 2.170 124.998 122.820 0.015 0.000 2.427 460 A HA 0.837 5.159 4.320 0.003 0.000 0.298 460 A C -0.838 176.726 177.584 -0.034 0.000 1.036 460 A CA -0.477 51.617 52.037 0.094 0.000 0.701 460 A CB 1.715 20.870 19.000 0.258 0.000 1.250 460 A HN 1.078 nan 8.150 nan 0.000 0.412 461 E N 0.853 121.034 120.200 -0.031 0.000 2.222 461 E HA 0.693 5.045 4.350 0.003 0.000 0.267 461 E C -0.967 175.707 176.600 0.124 0.000 0.884 461 E CA -0.322 56.094 56.400 0.027 0.000 0.764 461 E CB 1.925 31.672 29.700 0.078 0.000 1.169 461 E HN 0.645 nan 8.360 nan 0.000 0.413 462 T N 1.740 116.383 114.554 0.149 0.000 2.894 462 T HA 0.355 4.707 4.350 0.003 0.000 0.309 462 T C -1.214 173.563 174.700 0.130 0.000 1.208 462 T CA -0.517 61.669 62.100 0.143 0.000 1.016 462 T CB 1.640 70.610 68.868 0.171 0.000 1.192 462 T HN 0.350 nan 8.240 nan 0.000 0.491 463 T N 2.807 117.422 114.554 0.101 0.000 2.743 463 T HA 0.619 4.971 4.350 0.003 0.000 0.293 463 T C -0.608 174.123 174.700 0.053 0.000 0.945 463 T CA -0.444 61.705 62.100 0.081 0.000 1.030 463 T CB 1.027 69.896 68.868 0.002 0.000 0.912 463 T HN 0.526 nan 8.240 nan 0.000 0.483 464 V N 3.652 123.589 119.914 0.038 0.000 2.876 464 V HA 0.676 4.797 4.120 0.003 0.000 0.312 464 V C 0.067 176.129 176.094 -0.053 0.000 1.085 464 V CA -0.802 61.513 62.300 0.024 0.000 0.945 464 V CB 2.416 34.281 31.823 0.070 0.000 1.017 464 V HN 1.056 nan 8.190 nan 0.000 0.428 465 S N 4.579 120.258 115.700 -0.035 0.000 2.593 465 S HA 0.220 4.692 4.470 0.003 0.000 0.269 465 S C 0.725 175.280 174.600 -0.076 0.000 1.334 465 S CA 0.110 58.265 58.200 -0.075 0.000 1.015 465 S CB 0.292 63.495 63.200 0.005 0.000 0.912 465 S HN 0.693 nan 8.310 nan 0.000 0.541 466 Y N 0.964 121.282 120.300 0.030 0.000 2.207 466 Y HA -0.136 4.416 4.550 0.003 0.000 0.287 466 Y C 2.817 178.727 175.900 0.018 0.000 1.156 466 Y CA 1.248 59.350 58.100 0.003 0.000 1.182 466 Y CB -0.759 37.687 38.460 -0.023 0.000 0.979 466 Y HN 0.859 nan 8.280 nan 0.000 0.521 467 A N 0.449 123.373 122.820 0.173 0.000 1.940 467 A HA -0.213 4.109 4.320 0.003 0.000 0.219 467 A C 1.726 179.390 177.584 0.134 0.000 1.176 467 A CA 2.121 54.233 52.037 0.124 0.000 0.631 467 A CB -0.451 18.605 19.000 0.094 0.000 0.814 467 A HN 0.424 nan 8.150 nan 0.000 0.446 468 N N -1.050 117.736 118.700 0.143 0.000 2.236 468 N HA 0.089 4.831 4.740 0.003 0.000 0.196 468 N C 1.223 176.825 175.510 0.155 0.000 1.114 468 N CA 0.285 53.455 53.050 0.201 0.000 0.859 468 N CB 0.300 38.929 38.487 0.237 0.000 0.982 468 N HN 0.419 nan 8.380 nan 0.000 0.493 469 L N 1.417 122.715 121.223 0.125 0.000 1.976 469 L HA -0.101 4.241 4.340 0.003 0.000 0.209 469 L C 1.805 178.789 176.870 0.189 0.000 1.071 469 L CA 1.973 56.886 54.840 0.121 0.000 0.746 469 L CB -0.605 41.506 42.059 0.086 0.000 0.890 469 L HN 0.058 nan 8.230 nan 0.000 0.432 470 Q N -0.989 118.936 119.800 0.208 0.000 2.230 470 Q HA -0.120 4.222 4.340 0.003 0.000 0.202 470 Q C 1.959 178.147 176.000 0.313 0.000 0.963 470 Q CA 1.781 57.784 55.803 0.333 0.000 0.866 470 Q CB -0.265 28.626 28.738 0.255 0.000 0.931 470 Q HN 0.796 nan 8.270 nan 0.000 0.452 471 T N -0.387 114.263 114.554 0.160 0.000 2.812 471 T HA -0.104 4.248 4.350 0.003 0.000 0.264 471 T C 1.829 176.359 174.700 -0.283 0.000 1.042 471 T CA 0.672 62.806 62.100 0.057 0.000 1.140 471 T CB -0.287 68.705 68.868 0.206 0.000 0.870 471 T HN 0.130 nan 8.240 nan 0.000 0.445 472 L N 0.191 121.119 121.223 -0.492 0.000 2.017 472 L HA 0.101 4.443 4.340 0.003 0.000 0.208 472 L C 2.318 179.122 176.870 -0.111 0.000 1.073 472 L CA 1.653 56.069 54.840 -0.707 0.000 0.745 472 L CB -1.234 40.617 42.059 -0.346 0.000 0.894 472 L HN 0.519 nan 8.230 nan 0.000 0.432 473 W N 1.011 122.290 121.300 -0.034 0.000 2.317 473 W HA -0.290 4.371 4.660 0.003 0.000 0.318 473 W C 2.715 179.242 176.519 0.014 0.000 1.227 473 W CA 2.746 60.135 57.345 0.074 0.000 1.269 473 W CB -0.362 29.098 29.460 -0.000 0.000 1.155 473 W HN 0.179 nan 8.180 nan 0.000 0.484 474 K N -0.101 120.160 120.400 -0.233 0.000 2.002 474 K HA -0.241 4.081 4.320 0.003 0.000 0.209 474 K C 2.017 178.439 176.600 -0.297 0.000 1.048 474 K CA 1.956 57.967 56.287 -0.461 0.000 0.930 474 K CB -0.754 31.649 32.500 -0.162 0.000 0.714 474 K HN 0.017 nan 8.250 nan 0.000 0.438 475 D N 0.126 120.416 120.400 -0.183 0.000 2.104 475 D HA -0.136 4.506 4.640 0.003 0.000 0.194 475 D C 1.693 177.907 176.300 -0.143 0.000 0.994 475 D CA 1.424 55.354 54.000 -0.116 0.000 0.830 475 D CB -0.092 40.682 40.800 -0.043 0.000 0.959 475 D HN 0.327 nan 8.370 nan 0.000 0.452 476 A N 0.762 123.456 122.820 -0.209 0.000 1.877 476 A HA -0.195 4.127 4.320 0.003 0.000 0.216 476 A C 2.210 179.642 177.584 -0.254 0.000 1.186 476 A CA 1.802 53.668 52.037 -0.285 0.000 0.620 476 A CB -0.450 18.231 19.000 -0.531 0.000 0.822 476 A HN 0.213 nan 8.150 nan 0.000 0.443 477 K N -0.558 119.684 120.400 -0.263 0.000 2.057 477 K HA -0.173 4.149 4.320 0.003 0.000 0.207 477 K C 2.384 178.916 176.600 -0.115 0.000 1.049 477 K CA 1.725 57.879 56.287 -0.222 0.000 0.931 477 K CB -0.206 32.062 32.500 -0.386 0.000 0.714 477 K HN 0.609 nan 8.250 nan 0.000 0.440 478 Q N -0.155 119.557 119.800 -0.145 0.000 2.050 478 Q HA -0.125 4.217 4.340 0.003 0.000 0.202 478 Q C 2.117 178.108 176.000 -0.014 0.000 0.980 478 Q CA 1.816 57.574 55.803 -0.075 0.000 0.840 478 Q CB -0.093 28.593 28.738 -0.087 0.000 0.898 478 Q HN 0.297 nan 8.270 nan 0.000 0.424 479 T N 0.776 115.319 114.554 -0.019 0.000 2.746 479 T HA -0.169 4.183 4.350 0.003 0.000 0.267 479 T C 1.353 176.084 174.700 0.052 0.000 1.039 479 T CA 1.221 63.321 62.100 0.001 0.000 1.142 479 T CB -0.366 68.487 68.868 -0.025 0.000 0.866 479 T HN 0.264 nan 8.240 nan 0.000 0.444 480 F N 1.633 121.541 119.950 -0.071 0.000 2.113 480 F HA -0.100 4.428 4.527 0.003 0.000 0.297 480 F C 2.242 178.166 175.800 0.207 0.000 1.103 480 F CA 0.918 58.931 58.000 0.022 0.000 1.248 480 F CB -0.491 38.457 39.000 -0.085 0.000 0.999 480 F HN -0.104 nan 8.300 nan 0.000 0.475 481 V N 0.648 120.693 119.914 0.218 0.000 2.358 481 V HA -0.294 3.828 4.120 0.003 0.000 0.246 481 V C 2.359 178.498 176.094 0.075 0.000 1.047 481 V CA 2.201 64.588 62.300 0.144 0.000 1.035 481 V CB -0.781 31.121 31.823 0.132 0.000 0.658 481 V HN 0.282 nan 8.190 nan 0.000 0.452 482 K N 0.217 120.645 120.400 0.047 0.000 2.103 482 K HA -0.268 4.053 4.320 0.003 0.000 0.207 482 K C 2.107 178.698 176.600 -0.015 0.000 1.048 482 K CA 2.103 58.398 56.287 0.014 0.000 0.930 482 K CB -0.519 31.985 32.500 0.007 0.000 0.716 482 K HN 0.668 nan 8.250 nan 0.000 0.444 483 H N -0.987 117.994 119.070 -0.149 0.000 2.290 483 H HA -0.096 4.462 4.556 0.003 0.000 0.298 483 H C 1.437 176.552 175.328 -0.356 0.000 1.087 483 H CA 2.554 58.420 56.048 -0.303 0.000 1.291 483 H CB -0.345 29.132 29.762 -0.476 0.000 1.369 483 H HN 0.268 nan 8.280 nan 0.000 0.492 484 F N 0.551 120.350 119.950 -0.252 0.000 2.234 484 F HA 0.011 4.541 4.527 0.004 0.000 0.296 484 F C 2.706 178.408 175.800 -0.163 0.000 1.089 484 F CA 0.982 58.831 58.000 -0.251 0.000 1.343 484 F CB -0.175 38.702 39.000 -0.205 0.000 1.040 484 F HN 0.117 nan 8.300 nan 0.000 0.498 485 K N 0.585 121.018 120.400 0.054 0.000 2.032 485 K HA -0.212 4.110 4.320 0.003 0.000 0.209 485 K C 1.380 177.966 176.600 -0.022 0.000 1.048 485 K CA 1.982 58.284 56.287 0.025 0.000 0.927 485 K CB -0.328 32.187 32.500 0.024 0.000 0.712 485 K HN 0.135 nan 8.250 nan 0.000 0.441 486 D N 0.714 121.072 120.400 -0.070 0.000 2.309 486 D HA -0.131 4.511 4.640 0.003 0.000 0.212 486 D C 1.328 177.568 176.300 -0.100 0.000 0.968 486 D CA 1.043 54.991 54.000 -0.085 0.000 0.882 486 D CB 0.075 40.811 40.800 -0.106 0.000 0.918 486 D HN 0.418 nan 8.370 nan 0.000 0.503 487 Q N -0.745 118.980 119.800 -0.124 0.000 2.319 487 Q HA 0.265 4.607 4.340 0.003 0.000 0.202 487 Q C 0.836 176.819 176.000 -0.029 0.000 0.896 487 Q CA 0.258 55.999 55.803 -0.102 0.000 0.942 487 Q CB 0.882 29.520 28.738 -0.166 0.000 1.083 487 Q HN 0.188 nan 8.270 nan 0.000 0.510 488 G N 1.763 110.558 108.800 -0.009 0.000 2.256 488 G HA2 -0.254 3.708 3.960 0.003 0.000 0.272 488 G HA3 -0.254 3.708 3.960 0.003 0.000 0.272 488 G C -0.211 174.713 174.900 0.041 0.000 1.076 488 G CA 0.001 45.110 45.100 0.015 0.000 0.882 488 G HN 0.312 nan 8.290 nan 0.000 0.497 489 I N 0.903 121.514 120.570 0.069 0.000 2.499 489 I HA 0.369 4.541 4.170 0.003 0.000 0.288 489 I C -2.156 174.009 176.117 0.079 0.000 1.048 489 I CA -2.633 58.725 61.300 0.097 0.000 1.062 489 I CB 2.841 40.954 38.000 0.188 0.000 1.238 489 I HN -0.087 nan 8.210 nan 0.000 0.426 490 P HA 0.407 nan 4.420 nan 0.000 0.275 490 P C -1.089 176.189 177.300 -0.037 0.000 1.228 490 P CA -0.150 62.966 63.100 0.026 0.000 0.786 490 P CB 1.652 33.371 31.700 0.031 0.000 0.927 491 A N 2.214 125.043 122.820 0.015 0.000 2.594 491 A HA 0.679 5.001 4.320 0.003 0.000 0.295 491 A C -2.317 175.428 177.584 0.269 0.000 1.071 491 A CA -0.563 51.488 52.037 0.023 0.000 0.685 491 A CB 1.273 20.152 19.000 -0.202 0.000 1.285 491 A HN 0.611 nan 8.150 nan 0.000 0.405 492 W N 1.256 122.631 121.300 0.124 0.000 3.138 492 W HA 0.752 5.414 4.660 0.004 0.000 0.331 492 W C -1.862 174.736 176.519 0.133 0.000 1.166 492 W CA -0.478 56.931 57.345 0.108 0.000 1.212 492 W CB 1.415 30.886 29.460 0.019 0.000 1.399 492 W HN 0.814 nan 8.180 nan 0.000 0.514 493 I N 7.365 127.551 120.570 -0.639 0.000 2.644 493 I HA 0.586 4.758 4.170 0.003 0.000 0.291 493 I C -0.724 174.881 176.117 -0.854 0.000 1.180 493 I CA -0.396 60.542 61.300 -0.605 0.000 1.040 493 I CB 0.836 38.608 38.000 -0.380 0.000 1.255 493 I HN 0.764 nan 8.210 nan 0.000 0.422 494 C N 5.074 123.984 119.300 -0.650 0.000 3.028 494 C HA 1.075 5.537 4.460 0.003 0.000 0.338 494 C C -0.353 174.634 174.990 -0.005 0.000 1.366 494 C CA 0.048 58.873 59.018 -0.322 0.000 1.610 494 C CB 1.039 28.608 27.740 -0.284 0.000 2.063 494 C HN 1.160 nan 8.230 nan 0.000 0.463 495 A N 0.478 123.339 122.820 0.067 0.000 2.605 495 A HA 0.895 5.216 4.320 0.003 0.000 0.294 495 A C -1.059 176.567 177.584 0.070 0.000 1.062 495 A CA -0.310 51.697 52.037 -0.049 0.000 0.682 495 A CB 1.103 19.966 19.000 -0.229 0.000 1.278 495 A HN 1.765 nan 8.150 nan 0.000 0.410 496 H N -0.286 118.793 119.070 0.015 0.000 2.980 496 H HA 0.744 5.302 4.556 0.003 0.000 0.367 496 H C -1.823 173.446 175.328 -0.098 0.000 1.206 496 H CA -0.996 55.018 56.048 -0.056 0.000 1.126 496 H CB 1.444 31.108 29.762 -0.164 0.000 1.838 496 H HN 0.497 nan 8.280 nan 0.000 0.552 497 I N 2.303 122.879 120.570 0.009 0.000 2.362 497 I HA 0.063 4.235 4.170 0.003 0.000 0.289 497 I C 1.045 177.113 176.117 -0.083 0.000 0.994 497 I CA -0.405 60.865 61.300 -0.049 0.000 1.158 497 I CB 2.047 39.978 38.000 -0.115 0.000 1.315 497 I HN 0.771 nan 8.210 nan 0.000 0.451 498 S N 4.173 119.855 115.700 -0.030 0.000 2.497 498 S HA 0.244 4.716 4.470 0.003 0.000 0.221 498 S C 0.580 174.941 174.600 -0.399 0.000 1.037 498 S CA 0.208 58.312 58.200 -0.160 0.000 0.920 498 S CB 0.203 63.423 63.200 0.033 0.000 0.800 498 S HN 0.581 nan 8.310 nan 0.000 0.505 499 H N 1.086 120.097 119.070 -0.099 0.000 2.930 499 H HA 0.551 5.109 4.556 0.003 0.000 0.371 499 H C -0.870 174.177 175.328 -0.468 0.000 1.169 499 H CA -0.103 55.778 56.048 -0.279 0.000 1.157 499 H CB 1.999 31.579 29.762 -0.304 0.000 1.789 499 H HN 0.407 nan 8.280 nan 0.000 0.547 500 T N -0.155 114.137 114.554 -0.435 0.000 2.907 500 T HA 0.719 5.071 4.350 0.003 0.000 0.292 500 T C -0.953 173.385 174.700 -0.604 0.000 1.043 500 T CA -0.585 61.257 62.100 -0.430 0.000 1.003 500 T CB 1.755 70.542 68.868 -0.135 0.000 1.084 500 T HN 0.433 nan 8.240 nan 0.000 0.483 501 Y N -0.470 119.831 120.300 0.001 0.000 2.698 501 Y HA 0.436 4.987 4.550 0.003 0.000 0.332 501 Y C 2.165 178.093 175.900 0.046 0.000 1.119 501 Y CA -1.265 56.836 58.100 0.001 0.000 1.109 501 Y CB 0.897 39.332 38.460 -0.041 0.000 1.308 501 Y HN 0.666 nan 8.280 nan 0.000 0.499 502 T N 0.071 114.762 114.554 0.229 0.000 2.665 502 T HA -0.236 4.116 4.350 0.003 0.000 0.268 502 T C 1.038 175.872 174.700 0.223 0.000 1.035 502 T CA 2.358 64.558 62.100 0.167 0.000 1.151 502 T CB -0.285 68.647 68.868 0.106 0.000 0.862 502 T HN 0.539 nan 8.240 nan 0.000 0.438 503 N N 0.546 119.349 118.700 0.171 0.000 2.240 503 N HA 0.317 5.059 4.740 0.003 0.000 0.240 503 N C -0.182 175.256 175.510 -0.121 0.000 1.277 503 N CA 0.045 53.198 53.050 0.171 0.000 0.873 503 N CB 0.792 39.340 38.487 0.101 0.000 1.222 503 N HN 0.421 nan 8.380 nan 0.000 0.507 504 G N -0.870 107.701 108.800 -0.381 0.000 2.548 504 G HA2 0.514 4.475 3.960 0.003 0.000 0.301 504 G HA3 0.514 4.475 3.960 0.003 0.000 0.301 504 G C -1.681 172.930 174.900 -0.482 0.000 1.349 504 G CA -0.086 44.637 45.100 -0.629 0.000 0.792 504 G HN 0.427 nan 8.290 nan 0.000 0.481 505 V N -3.363 116.393 119.914 -0.264 0.000 3.130 505 V HA 0.770 4.892 4.120 0.003 0.000 0.310 505 V C -0.404 175.743 176.094 0.089 0.000 1.158 505 V CA -1.169 61.060 62.300 -0.118 0.000 1.029 505 V CB 1.267 32.991 31.823 -0.166 0.000 1.057 505 V HN 1.377 nan 8.190 nan 0.000 0.436 506 C N 4.043 123.415 119.300 0.121 0.000 2.303 506 C HA 0.768 5.230 4.460 0.003 0.000 0.341 506 C C -0.239 174.804 174.990 0.088 0.000 1.244 506 C CA -0.294 58.840 59.018 0.193 0.000 1.765 506 C CB -0.749 27.173 27.740 0.303 0.000 2.379 506 C HN 0.943 nan 8.230 nan 0.000 0.530 507 L N 6.942 128.195 121.223 0.051 0.000 2.317 507 L HA 0.570 4.912 4.340 0.003 0.000 0.281 507 L C -1.073 175.739 176.870 -0.095 0.000 1.024 507 L CA -0.249 54.545 54.840 -0.077 0.000 0.810 507 L CB 1.258 43.238 42.059 -0.132 0.000 1.240 507 L HN 0.735 nan 8.230 nan 0.000 0.427 508 Y N 4.731 124.770 120.300 -0.435 0.000 2.326 508 Y HA 0.548 5.100 4.550 0.003 0.000 0.329 508 Y C -1.403 174.215 175.900 -0.471 0.000 0.973 508 Y CA -0.731 57.128 58.100 -0.401 0.000 1.162 508 Y CB 1.087 39.175 38.460 -0.620 0.000 1.147 508 Y HN 0.512 nan 8.280 nan 0.000 0.456 509 F N 6.547 126.414 119.950 -0.138 0.000 2.404 509 F HA 0.554 5.083 4.527 0.003 0.000 0.339 509 F C -0.258 175.521 175.800 -0.036 0.000 1.105 509 F CA -0.601 57.380 58.000 -0.033 0.000 1.087 509 F CB 1.088 40.096 39.000 0.012 0.000 1.143 509 F HN 0.249 nan 8.300 nan 0.000 0.491 510 I N 4.952 125.647 120.570 0.209 0.000 2.389 510 I HA 0.348 4.520 4.170 0.003 0.000 0.288 510 I C -1.131 175.021 176.117 0.059 0.000 0.999 510 I CA -0.748 60.611 61.300 0.100 0.000 1.129 510 I CB 1.037 39.175 38.000 0.230 0.000 1.288 510 I HN 0.379 nan 8.210 nan 0.000 0.444 511 F N 4.702 124.603 119.950 -0.082 0.000 2.547 511 F HA 0.955 5.484 4.527 0.004 0.000 0.316 511 F C -0.506 175.207 175.800 -0.144 0.000 1.121 511 F CA -0.985 56.839 58.000 -0.293 0.000 0.911 511 F CB 1.331 39.762 39.000 -0.948 0.000 1.179 511 F HN 0.375 nan 8.300 nan 0.000 0.443 512 A N 1.971 124.806 122.820 0.025 0.000 2.435 512 A HA 0.893 5.215 4.320 0.003 0.000 0.304 512 A C -0.886 176.410 177.584 -0.481 0.000 1.064 512 A CA -0.454 51.400 52.037 -0.304 0.000 0.727 512 A CB 1.873 20.866 19.000 -0.013 0.000 1.284 512 A HN 1.060 nan 8.150 nan 0.000 0.415 513 S N -0.089 114.970 115.700 -1.069 0.000 2.757 513 S HA 0.543 5.015 4.470 0.003 0.000 0.285 513 S C -1.475 172.796 174.600 -0.547 0.000 1.196 513 S CA -0.635 57.100 58.200 -0.775 0.000 0.856 513 S CB 1.009 63.679 63.200 -0.884 0.000 1.212 513 S HN 0.611 nan 8.310 nan 0.000 0.516 514 K N 1.904 122.201 120.400 -0.171 0.000 2.174 514 K HA 0.361 4.683 4.320 0.003 0.000 0.275 514 K C -0.345 176.455 176.600 0.332 0.000 1.015 514 K CA -0.306 56.018 56.287 0.063 0.000 0.933 514 K CB 0.862 33.400 32.500 0.063 0.000 1.025 514 K HN 0.599 nan 8.250 nan 0.000 0.463 515 Q N 1.745 121.774 119.800 0.383 0.000 2.373 515 Q HA -0.014 4.328 4.340 0.003 0.000 0.255 515 Q C 0.760 176.867 176.000 0.179 0.000 0.980 515 Q CA -0.263 55.754 55.803 0.356 0.000 0.882 515 Q CB 0.556 29.464 28.738 0.284 0.000 1.249 515 Q HN 0.571 nan 8.270 nan 0.000 0.438 516 N N 1.129 119.890 118.700 0.103 0.000 2.332 516 N HA 0.055 4.797 4.740 0.003 0.000 0.282 516 N C -0.374 175.162 175.510 0.044 0.000 1.288 516 N CA -0.005 53.080 53.050 0.059 0.000 0.949 516 N CB 0.578 39.079 38.487 0.022 0.000 1.108 516 N HN 0.545 nan 8.380 nan 0.000 0.542 525 I N 2.709 123.319 120.570 0.067 0.000 2.118 525 I HA -0.327 3.845 4.170 0.003 0.000 0.241 525 I C 2.271 178.420 176.117 0.053 0.000 1.070 525 I CA 2.808 64.144 61.300 0.060 0.000 1.327 525 I CB -0.052 37.965 38.000 0.028 0.000 1.034 525 I HN 0.521 nan 8.210 nan 0.000 0.405 526 E N 1.020 121.243 120.200 0.038 0.000 2.216 526 E HA -0.122 4.230 4.350 0.003 0.000 0.192 526 E C 2.064 178.679 176.600 0.025 0.000 0.988 526 E CA 0.926 57.334 56.400 0.013 0.000 0.834 526 E CB -0.398 29.304 29.700 0.002 0.000 0.772 526 E HN 0.569 nan 8.360 nan 0.000 0.479 527 A N 1.936 124.884 122.820 0.212 0.000 1.897 527 A HA -0.123 4.199 4.320 0.003 0.000 0.215 527 A C 2.180 179.895 177.584 0.217 0.000 1.181 527 A CA 1.489 53.769 52.037 0.405 0.000 0.620 527 A CB -0.389 19.195 19.000 0.972 0.000 0.821 527 A HN 0.151 nan 8.150 nan 0.000 0.443 528 K N -0.210 120.333 120.400 0.238 0.000 2.097 528 K HA -0.144 4.177 4.320 0.003 0.000 0.205 528 K C 2.191 178.817 176.600 0.043 0.000 1.050 528 K CA 1.583 57.975 56.287 0.175 0.000 0.938 528 K CB -0.115 32.514 32.500 0.214 0.000 0.718 528 K HN 0.476 nan 8.250 nan 0.000 0.442 529 K N 1.054 121.465 120.400 0.018 0.000 2.026 529 K HA -0.165 4.157 4.320 0.003 0.000 0.208 529 K C 2.201 178.757 176.600 -0.073 0.000 1.048 529 K CA 1.252 57.522 56.287 -0.030 0.000 0.929 529 K CB -0.205 32.271 32.500 -0.040 0.000 0.713 529 K HN 0.157 nan 8.250 nan 0.000 0.439 530 L N 0.865 122.015 121.223 -0.121 0.000 1.990 530 L HA -0.264 4.078 4.340 0.003 0.000 0.213 530 L C 2.426 179.209 176.870 -0.145 0.000 1.072 530 L CA 1.606 56.343 54.840 -0.172 0.000 0.755 530 L CB -0.250 41.638 42.059 -0.286 0.000 0.889 530 L HN 0.297 nan 8.230 nan 0.000 0.432 531 M N -0.820 118.667 119.600 -0.188 0.000 2.117 531 M HA -0.171 4.311 4.480 0.003 0.000 0.262 531 M C 2.283 178.498 176.300 -0.141 0.000 1.065 531 M CA 2.174 57.307 55.300 -0.278 0.000 1.114 531 M CB -1.635 30.680 32.600 -0.474 0.000 1.361 531 M HN 0.342 nan 8.290 nan 0.000 0.408 532 T N 0.730 115.245 114.554 -0.065 0.000 2.708 532 T HA -0.146 4.206 4.350 0.003 0.000 0.266 532 T C 1.400 176.122 174.700 0.037 0.000 1.037 532 T CA 1.587 63.686 62.100 -0.000 0.000 1.146 532 T CB -0.327 68.539 68.868 -0.004 0.000 0.865 532 T HN 0.299 nan 8.240 nan 0.000 0.435 533 D N 1.422 121.827 120.400 0.008 0.000 2.144 533 D HA -0.062 4.580 4.640 0.003 0.000 0.199 533 D C 2.176 178.548 176.300 0.120 0.000 0.984 533 D CA 0.911 54.943 54.000 0.053 0.000 0.834 533 D CB -0.398 40.403 40.800 0.001 0.000 0.955 533 D HN 0.554 nan 8.370 nan 0.000 0.465 534 I N -1.552 119.059 120.570 0.069 0.000 2.353 534 I HA -0.098 4.074 4.170 0.003 0.000 0.248 534 I C 2.312 178.557 176.117 0.212 0.000 1.119 534 I CA 0.743 62.119 61.300 0.127 0.000 1.417 534 I CB -0.440 37.579 38.000 0.032 0.000 1.078 534 I HN -0.141 nan 8.210 nan 0.000 0.421 535 I N 0.840 121.493 120.570 0.138 0.000 2.179 535 I HA -0.270 3.902 4.170 0.003 0.000 0.242 535 I C 2.593 178.848 176.117 0.230 0.000 1.088 535 I CA 1.673 63.081 61.300 0.179 0.000 1.357 535 I CB -0.385 37.696 38.000 0.135 0.000 1.051 535 I HN 0.182 nan 8.210 nan 0.000 0.409 536 F N 2.025 122.017 119.950 0.070 0.000 2.161 536 F HA -0.306 4.222 4.527 0.003 0.000 0.300 536 F C 2.443 178.268 175.800 0.041 0.000 1.089 536 F CA 1.946 59.975 58.000 0.049 0.000 1.282 536 F CB -0.240 38.773 39.000 0.022 0.000 1.010 536 F HN -0.140 nan 8.300 nan 0.000 0.485 537 K N -0.418 120.037 120.400 0.092 0.000 2.032 537 K HA -0.228 4.094 4.320 0.003 0.000 0.209 537 K C 1.485 177.951 176.600 -0.224 0.000 1.048 537 K CA 1.968 58.204 56.287 -0.085 0.000 0.927 537 K CB -0.736 31.766 32.500 0.003 0.000 0.712 537 K HN 0.409 nan 8.250 nan 0.000 0.441 538 Y N -0.333 119.941 120.300 -0.044 0.000 2.470 538 Y HA 0.228 4.780 4.550 0.003 0.000 0.284 538 Y C 1.122 176.992 175.900 -0.050 0.000 1.188 538 Y CA 0.346 58.430 58.100 -0.027 0.000 1.269 538 Y CB 0.563 39.042 38.460 0.032 0.000 1.094 538 Y HN 0.332 nan 8.280 nan 0.000 0.518 539 G N 0.147 108.930 108.800 -0.028 0.000 2.160 539 G HA2 -0.263 3.699 3.960 0.003 0.000 0.251 539 G HA3 -0.263 3.699 3.960 0.003 0.000 0.251 539 G C 0.699 175.612 174.900 0.021 0.000 1.008 539 G CA 0.016 45.073 45.100 -0.071 0.000 0.724 539 G HN 0.718 nan 8.290 nan 0.000 0.514 540 G N 0.306 109.160 108.800 0.090 0.000 2.442 540 G HA2 0.586 4.548 3.960 0.003 0.000 0.249 540 G HA3 0.586 4.548 3.960 0.003 0.000 0.249 540 G C 0.743 175.705 174.900 0.103 0.000 1.263 540 G CA 0.876 46.039 45.100 0.106 0.000 0.846 540 G HN 1.691 nan 8.290 nan 0.000 0.555 541 S N 1.634 117.382 115.700 0.079 0.000 2.560 541 S HA 0.185 4.657 4.470 0.003 0.000 0.284 541 S C 0.172 174.833 174.600 0.102 0.000 1.327 541 S CA -0.469 57.777 58.200 0.076 0.000 1.055 541 S CB 0.704 63.926 63.200 0.038 0.000 0.868 541 S HN 0.442 nan 8.310 nan 0.000 0.506 542 L N 3.723 125.011 121.223 0.107 0.000 2.259 542 L HA 0.477 4.819 4.340 0.003 0.000 0.288 542 L C 0.445 177.360 176.870 0.076 0.000 1.051 542 L CA -0.275 54.626 54.840 0.102 0.000 0.824 542 L CB 0.393 42.515 42.059 0.104 0.000 1.206 542 L HN 1.035 nan 8.230 nan 0.000 0.429 563 G N -0.668 108.098 108.800 -0.057 0.000 2.848 563 G HA2 -0.125 3.837 3.960 0.003 0.000 0.208 563 G HA3 -0.125 3.837 3.960 0.003 0.000 0.208 563 G C 0.835 175.650 174.900 -0.142 0.000 1.152 563 G CA -0.096 44.924 45.100 -0.134 0.000 0.789 563 G HN 0.412 nan 8.290 nan 0.000 0.531 564 W N 0.241 121.568 121.300 0.045 0.000 2.595 564 W HA 0.171 4.833 4.660 0.003 0.000 0.257 564 W C 2.110 178.687 176.519 0.097 0.000 1.267 564 W CA -0.543 56.840 57.345 0.064 0.000 1.300 564 W CB -0.050 29.440 29.460 0.050 0.000 1.120 564 W HN 0.155 nan 8.180 nan 0.000 0.618 565 I N 0.754 121.481 120.570 0.261 0.000 2.151 565 I HA -0.398 3.774 4.170 0.003 0.000 0.243 565 I C 2.238 178.485 176.117 0.218 0.000 1.080 565 I CA 1.358 62.791 61.300 0.222 0.000 1.339 565 I CB -0.627 37.458 38.000 0.143 0.000 1.039 565 I HN 0.038 nan 8.210 nan 0.000 0.409 566 N N 0.338 119.121 118.700 0.139 0.000 2.244 566 N HA -0.107 4.635 4.740 0.003 0.000 0.183 566 N C 1.958 177.539 175.510 0.119 0.000 1.016 566 N CA 1.125 54.235 53.050 0.099 0.000 0.866 566 N CB -0.143 38.368 38.487 0.039 0.000 0.980 566 N HN 0.193 nan 8.380 nan 0.000 0.430 567 V N 0.802 120.820 119.914 0.173 0.000 2.295 567 V HA -0.244 3.878 4.120 0.003 0.000 0.246 567 V C 2.084 178.324 176.094 0.242 0.000 1.049 567 V CA 1.500 63.933 62.300 0.223 0.000 1.024 567 V CB -0.724 31.323 31.823 0.374 0.000 0.648 567 V HN 0.291 nan 8.190 nan 0.000 0.447 568 Y N 1.108 121.513 120.300 0.175 0.000 2.145 568 Y HA -0.216 4.336 4.550 0.003 0.000 0.286 568 Y C 2.783 178.743 175.900 0.099 0.000 1.145 568 Y CA 1.748 59.928 58.100 0.133 0.000 1.148 568 Y CB -0.201 38.334 38.460 0.125 0.000 0.981 568 Y HN 0.037 nan 8.280 nan 0.000 0.507 569 R N 0.104 120.637 120.500 0.056 0.000 2.117 569 R HA -0.197 4.145 4.340 0.003 0.000 0.243 569 R C 2.654 178.902 176.300 -0.086 0.000 1.143 569 R CA 1.655 57.724 56.100 -0.051 0.000 0.968 569 R CB -0.723 29.617 30.300 0.067 0.000 0.863 569 R HN 0.544 nan 8.270 nan 0.000 0.444 570 S N 1.070 116.756 115.700 -0.022 0.000 2.345 570 S HA -0.114 4.358 4.470 0.003 0.000 0.220 570 S C 2.150 176.727 174.600 -0.039 0.000 1.031 570 S CA 0.825 59.017 58.200 -0.013 0.000 0.996 570 S CB -0.489 62.727 63.200 0.027 0.000 0.882 570 S HN 0.227 nan 8.310 nan 0.000 0.445 571 L N 1.181 122.377 121.223 -0.045 0.000 2.013 571 L HA -0.166 4.176 4.340 0.003 0.000 0.212 571 L C 2.936 179.727 176.870 -0.133 0.000 1.073 571 L CA 2.021 56.828 54.840 -0.056 0.000 0.753 571 L CB -0.583 41.463 42.059 -0.021 0.000 0.890 571 L HN 0.363 nan 8.230 nan 0.000 0.432 572 K N 0.573 120.796 120.400 -0.294 0.000 2.026 572 K HA -0.209 4.113 4.320 0.003 0.000 0.208 572 K C 1.903 178.422 176.600 -0.135 0.000 1.048 572 K CA 1.652 57.759 56.287 -0.300 0.000 0.929 572 K CB -0.137 32.037 32.500 -0.543 0.000 0.713 572 K HN 0.259 nan 8.250 nan 0.000 0.439 573 E N -0.901 119.238 120.200 -0.103 0.000 2.153 573 E HA -0.126 4.225 4.350 0.003 0.000 0.194 573 E C 1.700 178.285 176.600 -0.026 0.000 0.988 573 E CA 1.628 58.002 56.400 -0.044 0.000 0.811 573 E CB 0.044 29.727 29.700 -0.027 0.000 0.746 573 E HN 0.388 nan 8.360 nan 0.000 0.466 574 T N 0.631 115.165 114.554 -0.032 0.000 2.809 574 T HA -0.023 4.328 4.350 0.003 0.000 0.260 574 T C 1.930 176.616 174.700 -0.025 0.000 1.039 574 T CA 0.682 62.770 62.100 -0.020 0.000 1.141 574 T CB -0.048 68.812 68.868 -0.013 0.000 0.869 574 T HN 0.078 nan 8.240 nan 0.000 0.437 575 I N 0.649 121.200 120.570 -0.032 0.000 2.353 575 I HA -0.024 4.148 4.170 0.003 0.000 0.248 575 I C 0.830 176.931 176.117 -0.027 0.000 1.119 575 I CA 0.960 62.243 61.300 -0.029 0.000 1.417 575 I CB 0.159 38.149 38.000 -0.018 0.000 1.078 575 I HN 0.125 nan 8.210 nan 0.000 0.421 576 D N -0.247 120.143 120.400 -0.015 0.000 2.613 576 D HA 0.170 4.812 4.640 0.003 0.000 0.312 576 D C -1.867 174.457 176.300 0.039 0.000 1.202 576 D CA -1.957 52.054 54.000 0.019 0.000 0.825 576 D CB 0.714 41.523 40.800 0.015 0.000 1.113 576 D HN -0.101 nan 8.370 nan 0.000 0.502 577 P HA -0.114 nan 4.420 nan 0.000 0.216 577 P C 0.812 178.148 177.300 0.059 0.000 1.150 577 P CA 1.079 64.218 63.100 0.064 0.000 0.837 577 P CB 0.274 32.031 31.700 0.094 0.000 0.786 578 K N -1.235 119.216 120.400 0.085 0.000 2.487 578 K HA -0.024 4.298 4.320 0.003 0.000 0.192 578 K C 0.100 176.715 176.600 0.025 0.000 1.027 578 K CA 0.364 56.666 56.287 0.024 0.000 1.054 578 K CB -0.459 32.014 32.500 -0.045 0.000 0.824 578 K HN -0.010 nan 8.250 nan 0.000 0.510 579 D N 0.910 121.333 120.400 0.038 0.000 2.746 579 D HA -0.164 4.478 4.640 0.003 0.000 0.236 579 D C 0.465 176.785 176.300 0.033 0.000 1.129 579 D CA 0.508 54.526 54.000 0.030 0.000 0.691 579 D CB -1.214 39.600 40.800 0.022 0.000 1.077 579 D HN 0.517 nan 8.370 nan 0.000 0.432 580 I N -3.698 116.899 120.570 0.045 0.000 3.226 580 I HA 0.172 4.344 4.170 0.003 0.000 0.277 580 I C 0.689 176.829 176.117 0.038 0.000 1.243 580 I CA -0.254 61.069 61.300 0.037 0.000 1.459 580 I CB 0.052 38.078 38.000 0.043 0.000 1.093 580 I HN 0.112 nan 8.210 nan 0.000 0.453 581 C N 3.704 123.032 119.300 0.046 0.000 2.289 581 C HA 0.271 4.733 4.460 0.003 0.000 0.340 581 C C 0.924 175.946 174.990 0.053 0.000 1.152 581 C CA -0.468 58.579 59.018 0.048 0.000 1.650 581 C CB -1.696 26.075 27.740 0.052 0.000 2.203 581 C HN 0.665 nan 8.230 nan 0.000 0.511 582 N N 3.149 121.875 118.700 0.042 0.000 2.678 582 N HA -0.141 4.601 4.740 0.003 0.000 0.268 582 N C -2.574 172.969 175.510 0.055 0.000 1.010 582 N CA 0.271 53.346 53.050 0.042 0.000 0.784 582 N CB -0.431 38.084 38.487 0.048 0.000 0.905 582 N HN 0.428 nan 8.380 nan 0.000 0.552 583 P HA 0.111 nan 4.420 nan 0.000 0.269 583 P C 0.636 177.967 177.300 0.052 0.000 1.209 583 P CA -0.145 62.987 63.100 0.054 0.000 0.776 583 P CB 0.655 32.377 31.700 0.036 0.000 0.876 584 R N 1.030 121.570 120.500 0.067 0.000 2.240 584 R HA 0.048 4.390 4.340 0.003 0.000 0.203 584 R C 0.754 177.077 176.300 0.038 0.000 1.011 584 R CA 0.733 56.864 56.100 0.053 0.000 1.007 584 R CB -0.443 29.895 30.300 0.062 0.000 0.911 584 R HN 0.496 nan 8.270 nan 0.000 0.468 585 K N 0.000 120.423 120.400 0.038 0.000 2.780 585 K HA 0.000 4.322 4.320 0.003 0.000 0.191 585 K CA 0.000 56.303 56.287 0.026 0.000 0.838 585 K CB 0.000 32.515 32.500 0.024 0.000 1.064 585 K HN 0.000 nan 8.250 nan 0.000 0.543