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 2uuv_1_B DATA FIRST_RESID 12 DATA SEQUENCE HIDLYQQIKW NGWGDTRKFL HQLKPSGTIA MTTPEVSSVP LPSLRGFIKK DATA SEQUENCE ELTXXXXXXX XXVLDETPAL 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 RXXXXXXAGI NYKHIILGSE GTLGIITEAV DATA SEQUENCE MKVHAVPQAV EYYGFLFPTF AHAVSALQQI RSSEVIPTMI RVYDPEETQL DATA SEQUENCE SFAWKPSKGX XXXXXSAMVK KYLHYIRSFD FKNVCLSIIG FEGPKKVVDF DATA SEQUENCE HRTSVFDILS KNAAFGLGSA PGKTWAEKRY DLPYIRDFLL DHNMWVDVAE DATA SEQUENCE TTVSYANLQT LWKDAKQTFV KHFKDQGIPA WICAHISHTY TNGVCLYFIF DATA SEQUENCE ASKQNXXXXX XXXXEAKKLM TDIIFKYGGS XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE RGWINVYRSL KETIDPKDIC NPR 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 0.000 175.308 175.328 -0.033 0.000 0.993 12 H CA 0.000 56.035 56.048 -0.021 0.000 1.023 12 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 13 I N 4.291 124.600 120.570 -0.434 0.000 2.441 13 I HA 0.132 4.302 4.170 0.000 0.000 0.295 13 I C 0.192 175.936 176.117 -0.622 0.000 0.994 13 I CA -0.506 60.554 61.300 -0.399 0.000 1.144 13 I CB 1.420 39.279 38.000 -0.236 0.000 1.314 13 I HN 0.460 nan 8.210 nan 0.000 0.445 14 D N 5.131 125.253 120.400 -0.463 0.000 2.344 14 D HA 0.180 4.821 4.640 0.000 0.000 0.244 14 D C 1.227 177.361 176.300 -0.277 0.000 1.134 14 D CA -0.152 53.659 54.000 -0.316 0.000 0.930 14 D CB 1.685 42.395 40.800 -0.150 0.000 1.175 14 D HN 0.420 nan 8.370 nan 0.000 0.437 15 L N 1.260 122.426 121.223 -0.095 0.000 2.081 15 L HA -0.268 4.073 4.340 0.000 0.000 0.212 15 L C 2.401 179.257 176.870 -0.022 0.000 1.080 15 L CA 1.344 56.160 54.840 -0.040 0.000 0.754 15 L CB -0.525 41.547 42.059 0.023 0.000 0.893 15 L HN 0.602 nan 8.230 nan 0.000 0.433 16 Y N -0.774 119.542 120.300 0.026 0.000 2.403 16 Y HA -0.198 4.352 4.550 0.000 0.000 0.291 16 Y C 2.232 178.160 175.900 0.046 0.000 1.143 16 Y CA 0.827 58.944 58.100 0.028 0.000 1.257 16 Y CB -0.729 37.794 38.460 0.106 0.000 0.984 16 Y HN 0.200 nan 8.280 nan 0.000 0.550 17 Q N 0.236 119.733 119.800 -0.505 0.000 2.302 17 Q HA -0.059 4.282 4.340 0.000 0.000 0.202 17 Q C 1.924 177.849 176.000 -0.124 0.000 0.936 17 Q CA 1.081 56.688 55.803 -0.326 0.000 0.886 17 Q CB 0.046 28.508 28.738 -0.461 0.000 0.986 17 Q HN 0.682 nan 8.270 nan 0.000 0.487 18 Q N -0.223 119.508 119.800 -0.114 0.000 2.398 18 Q HA 0.128 4.468 4.340 0.000 0.000 0.204 18 Q C 0.073 176.053 176.000 -0.033 0.000 0.932 18 Q CA 0.356 56.129 55.803 -0.051 0.000 0.916 18 Q CB 0.629 29.340 28.738 -0.046 0.000 1.024 18 Q HN 0.282 nan 8.270 nan 0.000 0.504 19 I N 1.239 121.779 120.570 -0.050 0.000 2.460 19 I HA 0.151 4.322 4.170 0.000 0.000 0.298 19 I C -0.184 175.885 176.117 -0.080 0.000 0.989 19 I CA -0.831 60.381 61.300 -0.147 0.000 1.173 19 I CB 1.574 39.467 38.000 -0.177 0.000 1.338 19 I HN -0.135 nan 8.210 nan 0.000 0.456 20 K N 6.078 126.388 120.400 -0.150 0.000 2.451 20 K HA -0.030 4.290 4.320 0.000 0.000 0.280 20 K C 0.812 177.382 176.600 -0.050 0.000 1.020 20 K CA -0.049 56.176 56.287 -0.103 0.000 1.008 20 K CB 0.703 33.101 32.500 -0.170 0.000 0.917 20 K HN 0.744 nan 8.250 nan 0.000 0.478 21 W N 3.879 125.170 121.300 -0.016 0.000 2.678 21 W HA -0.049 4.612 4.660 0.000 0.000 0.256 21 W C 0.215 176.739 176.519 0.008 0.000 1.280 21 W CA 0.447 57.804 57.345 0.019 0.000 1.345 21 W CB -0.384 29.108 29.460 0.053 0.000 1.118 21 W HN 0.544 nan 8.180 nan 0.000 0.629 22 N N 0.335 118.616 118.700 -0.700 0.000 2.377 22 N HA 0.358 5.099 4.740 0.000 0.000 0.259 22 N C 0.093 175.390 175.510 -0.354 0.000 1.332 22 N CA 0.345 53.044 53.050 -0.585 0.000 0.877 22 N CB 0.315 38.194 38.487 -1.013 0.000 1.299 22 N HN 0.103 nan 8.380 nan 0.000 0.501 23 G N -1.181 107.483 108.800 -0.227 0.000 2.664 23 G HA2 0.302 4.262 3.960 0.000 0.000 0.303 23 G HA3 0.302 4.262 3.960 0.000 0.000 0.303 23 G C -2.075 172.818 174.900 -0.011 0.000 1.243 23 G CA -0.880 44.168 45.100 -0.087 0.000 0.826 23 G HN 0.126 nan 8.290 nan 0.000 0.498 24 W N 1.294 122.463 121.300 -0.218 0.000 2.496 24 W HA 0.474 5.134 4.660 0.000 0.000 0.327 24 W C 0.734 176.941 176.519 -0.521 0.000 1.086 24 W CA 0.801 57.930 57.345 -0.360 0.000 1.222 24 W CB 1.061 30.261 29.460 -0.434 0.000 1.304 24 W HN 1.679 nan 8.180 nan 0.000 0.547 25 G N 3.780 111.606 108.800 -1.623 0.000 2.569 25 G HA2 -0.317 3.643 3.960 0.000 0.000 0.259 25 G HA3 -0.317 3.643 3.960 0.000 0.000 0.259 25 G C -0.379 173.942 174.900 -0.966 0.000 1.263 25 G CA 0.094 43.870 45.100 -2.207 0.000 0.928 25 G HN 0.654 nan 8.290 nan 0.000 0.572 26 D N 1.018 121.174 120.400 -0.406 0.000 2.390 26 D HA 0.330 4.970 4.640 0.000 0.000 0.249 26 D C 2.214 178.562 176.300 0.080 0.000 1.144 26 D CA 0.808 54.801 54.000 -0.012 0.000 0.880 26 D CB 0.912 41.844 40.800 0.219 0.000 1.182 26 D HN 0.742 nan 8.370 nan 0.000 0.451 27 T N 2.006 116.593 114.554 0.054 0.000 2.897 27 T HA -0.175 4.176 4.350 0.000 0.000 0.271 27 T C 1.543 176.380 174.700 0.228 0.000 1.084 27 T CA 0.989 63.151 62.100 0.103 0.000 1.123 27 T CB -0.020 68.887 68.868 0.065 0.000 0.865 27 T HN 0.434 nan 8.240 nan 0.000 0.496 28 R N 0.521 121.140 120.500 0.199 0.000 2.317 28 R HA 0.319 4.659 4.340 0.000 0.000 0.208 28 R C 0.676 177.025 176.300 0.082 0.000 0.914 28 R CA 0.102 56.315 56.100 0.187 0.000 1.060 28 R CB 0.229 30.578 30.300 0.082 0.000 1.015 28 R HN 0.348 nan 8.270 nan 0.000 0.498 29 K N 1.301 121.783 120.400 0.137 0.000 2.323 29 K HA 0.330 4.650 4.320 0.000 0.000 0.259 29 K C -1.459 175.205 176.600 0.106 0.000 0.947 29 K CA -0.625 55.605 56.287 -0.095 0.000 0.819 29 K CB 0.830 33.227 32.500 -0.173 0.000 1.109 29 K HN -0.104 nan 8.250 nan 0.000 0.429 30 F N 1.289 121.215 119.950 -0.040 0.000 2.744 30 F HA 0.372 4.899 4.527 0.000 0.000 0.311 30 F C -1.788 174.099 175.800 0.145 0.000 1.144 30 F CA -1.405 56.663 58.000 0.112 0.000 0.938 30 F CB 0.653 39.742 39.000 0.148 0.000 1.292 30 F HN 0.136 nan 8.300 nan 0.000 0.444 31 L N 2.402 123.874 121.223 0.416 0.000 2.350 31 L HA 0.665 5.006 4.340 0.000 0.000 0.275 31 L C -0.343 176.869 176.870 0.571 0.000 1.099 31 L CA -0.408 54.582 54.840 0.249 0.000 0.808 31 L CB 1.138 43.161 42.059 -0.060 0.000 1.149 31 L HN 1.012 nan 8.230 nan 0.000 0.442 32 H N -0.279 118.915 119.070 0.206 0.000 2.990 32 H HA 0.479 5.035 4.556 0.000 0.000 0.336 32 H C -1.572 173.856 175.328 0.167 0.000 1.306 32 H CA -1.172 55.085 56.048 0.348 0.000 1.118 32 H CB 1.173 31.173 29.762 0.397 0.000 1.856 32 H HN 0.441 nan 8.280 nan 0.000 0.538 33 Q N 1.198 121.083 119.800 0.140 0.000 2.241 33 Q HA 0.423 4.763 4.340 0.000 0.000 0.254 33 Q C -0.778 175.193 176.000 -0.049 0.000 0.917 33 Q CA -0.852 54.941 55.803 -0.017 0.000 0.919 33 Q CB 2.477 31.274 28.738 0.098 0.000 1.237 33 Q HN 0.391 nan 8.270 nan 0.000 0.434 34 L N 1.941 123.091 121.223 -0.121 0.000 2.334 34 L HA 0.424 4.764 4.340 0.000 0.000 0.275 34 L C 0.098 176.955 176.870 -0.021 0.000 1.036 34 L CA -0.773 54.028 54.840 -0.065 0.000 0.807 34 L CB 1.000 42.990 42.059 -0.115 0.000 1.231 34 L HN 0.384 nan 8.230 nan 0.000 0.438 35 K N 2.399 122.804 120.400 0.007 0.000 2.202 35 K HA 0.182 4.502 4.320 0.000 0.000 0.264 35 K C -1.386 175.209 176.600 -0.008 0.000 1.010 35 K CA -1.205 55.086 56.287 0.007 0.000 0.940 35 K CB 0.791 33.304 32.500 0.021 0.000 0.983 35 K HN 0.437 nan 8.250 nan 0.000 0.475 36 P HA -0.059 nan 4.420 nan 0.000 0.230 36 P C 0.695 177.992 177.300 -0.005 0.000 1.168 36 P CA 0.751 63.849 63.100 -0.003 0.000 0.793 36 P CB 0.372 32.069 31.700 -0.004 0.000 0.851 37 S N -1.568 114.122 115.700 -0.016 0.000 2.556 37 S HA 0.398 4.869 4.470 0.000 0.000 0.216 37 S C 1.487 176.075 174.600 -0.020 0.000 0.970 37 S CA 0.394 58.584 58.200 -0.018 0.000 0.912 37 S CB -0.795 62.391 63.200 -0.024 0.000 0.790 37 S HN 0.300 nan 8.310 nan 0.000 0.504 38 G N 1.092 109.880 108.800 -0.020 0.000 2.136 38 G HA2 -0.247 3.714 3.960 0.000 0.000 0.242 38 G HA3 -0.247 3.714 3.960 0.000 0.000 0.242 38 G C 0.112 174.981 174.900 -0.052 0.000 0.989 38 G CA 0.031 45.120 45.100 -0.018 0.000 0.682 38 G HN 0.614 nan 8.290 nan 0.000 0.522 39 T N 1.274 115.781 114.554 -0.079 0.000 2.891 39 T HA 0.259 4.609 4.350 0.000 0.000 0.296 39 T C 1.266 175.851 174.700 -0.191 0.000 1.025 39 T CA 0.467 62.490 62.100 -0.128 0.000 1.149 39 T CB 0.627 69.415 68.868 -0.133 0.000 1.007 39 T HN 0.376 nan 8.240 nan 0.000 0.528 40 I N 2.598 123.020 120.570 -0.247 0.000 2.529 40 I HA 0.453 4.623 4.170 0.000 0.000 0.284 40 I C 0.647 176.506 176.117 -0.431 0.000 1.082 40 I CA -0.264 60.809 61.300 -0.379 0.000 1.406 40 I CB 0.565 38.258 38.000 -0.511 0.000 1.405 40 I HN 0.662 nan 8.210 nan 0.000 0.548 41 A N 6.477 128.995 122.820 -0.505 0.000 2.498 41 A HA 0.780 5.101 4.320 0.000 0.000 0.298 41 A C -0.959 176.394 177.584 -0.386 0.000 1.075 41 A CA -0.675 51.077 52.037 -0.475 0.000 0.714 41 A CB 1.718 20.419 19.000 -0.499 0.000 1.299 41 A HN 0.637 nan 8.150 nan 0.000 0.407 42 M N 1.935 121.350 119.600 -0.308 0.000 2.066 42 M HA 0.440 4.920 4.480 0.000 0.000 0.340 42 M C -0.361 175.826 176.300 -0.188 0.000 1.053 42 M CA 0.120 55.284 55.300 -0.227 0.000 0.983 42 M CB 0.517 32.969 32.600 -0.246 0.000 1.520 42 M HN 0.598 nan 8.290 nan 0.000 0.428 43 T N 3.870 118.275 114.554 -0.248 0.000 2.869 43 T HA 0.619 4.969 4.350 0.000 0.000 0.295 43 T C 0.030 174.484 174.700 -0.410 0.000 0.987 43 T CA -0.271 61.584 62.100 -0.408 0.000 1.109 43 T CB 0.415 68.749 68.868 -0.889 0.000 0.932 43 T HN 0.784 nan 8.240 nan 0.000 0.518 44 T N 0.245 114.640 114.554 -0.265 0.000 2.906 44 T HA 0.508 4.858 4.350 0.000 0.000 0.295 44 T C -2.122 172.506 174.700 -0.119 0.000 1.075 44 T CA -1.923 60.068 62.100 -0.181 0.000 1.005 44 T CB 2.002 70.800 68.868 -0.117 0.000 1.136 44 T HN 0.191 nan 8.240 nan 0.000 0.498 45 P HA -0.114 nan 4.420 nan 0.000 0.218 45 P C 1.052 178.333 177.300 -0.031 0.000 1.149 45 P CA 1.258 64.340 63.100 -0.030 0.000 0.817 45 P CB 0.229 31.932 31.700 0.004 0.000 0.785 46 E N -0.338 119.843 120.200 -0.032 0.000 2.415 46 E HA 0.085 4.435 4.350 0.000 0.000 0.197 46 E C 0.481 177.059 176.600 -0.036 0.000 1.007 46 E CA 0.312 56.696 56.400 -0.027 0.000 0.890 46 E CB -0.122 29.567 29.700 -0.018 0.000 0.891 46 E HN 0.092 nan 8.360 nan 0.000 0.496 47 V N 1.297 121.180 119.914 -0.051 0.000 2.735 47 V HA 0.250 4.371 4.120 0.000 0.000 0.310 47 V C 0.002 176.055 176.094 -0.069 0.000 1.061 47 V CA -1.076 61.190 62.300 -0.056 0.000 0.913 47 V CB 1.857 33.645 31.823 -0.059 0.000 1.005 47 V HN 0.130 nan 8.190 nan 0.000 0.428 48 S N 2.393 118.057 115.700 -0.059 0.000 2.558 48 S HA 0.064 4.534 4.470 0.000 0.000 0.288 48 S C 0.646 175.203 174.600 -0.072 0.000 1.318 48 S CA 0.163 58.328 58.200 -0.058 0.000 1.056 48 S CB 0.482 63.654 63.200 -0.045 0.000 0.853 48 S HN 1.013 nan 8.310 nan 0.000 0.505 49 S N 3.024 118.685 115.700 -0.064 0.000 3.116 49 S HA -0.002 4.468 4.470 0.000 0.000 0.367 49 S C -0.363 174.181 174.600 -0.094 0.000 1.202 49 S CA -0.208 57.961 58.200 -0.053 0.000 1.018 49 S CB -0.411 62.819 63.200 0.050 0.000 0.726 49 S HN 0.556 nan 8.310 nan 0.000 0.506 50 V N 9.800 129.630 119.914 -0.140 0.000 2.328 50 V HA 0.339 4.460 4.120 0.000 0.000 0.278 50 V C -2.050 173.908 176.094 -0.228 0.000 1.021 50 V CA -1.922 60.278 62.300 -0.166 0.000 0.838 50 V CB 1.301 33.024 31.823 -0.167 0.000 0.999 50 V HN 0.686 nan 8.190 nan 0.000 0.447 51 P HA 0.217 nan 4.420 nan 0.000 0.268 51 P C -0.677 176.448 177.300 -0.291 0.000 1.205 51 P CA 0.018 62.973 63.100 -0.243 0.000 0.771 51 P CB 0.456 32.050 31.700 -0.178 0.000 0.858 52 L N 5.058 126.070 121.223 -0.352 0.000 2.435 52 L HA 0.315 4.655 4.340 0.000 0.000 0.253 52 L C -1.703 174.998 176.870 -0.281 0.000 1.087 52 L CA -1.644 52.956 54.840 -0.400 0.000 0.950 52 L CB 1.412 43.080 42.059 -0.652 0.000 1.304 52 L HN 0.222 nan 8.230 nan 0.000 0.453 53 P HA -0.114 nan 4.420 nan 0.000 0.218 53 P C 1.227 178.465 177.300 -0.102 0.000 1.148 53 P CA 1.113 64.133 63.100 -0.133 0.000 0.822 53 P CB 0.378 32.018 31.700 -0.100 0.000 0.784 54 S N -1.481 114.159 115.700 -0.099 0.000 2.528 54 S HA 0.045 4.515 4.470 0.000 0.000 0.219 54 S C 1.544 176.133 174.600 -0.019 0.000 0.985 54 S CA -0.031 58.146 58.200 -0.039 0.000 0.914 54 S CB -0.610 62.584 63.200 -0.010 0.000 0.776 54 S HN 0.035 nan 8.310 nan 0.000 0.526 55 L N 2.487 123.652 121.223 -0.096 0.000 2.072 55 L HA 0.156 4.496 4.340 0.000 0.000 0.205 55 L C 2.321 179.185 176.870 -0.010 0.000 1.079 55 L CA 1.582 56.380 54.840 -0.072 0.000 0.752 55 L CB -0.517 41.407 42.059 -0.226 0.000 0.906 55 L HN 0.126 nan 8.230 nan 0.000 0.436 56 R N -0.604 119.858 120.500 -0.065 0.000 2.094 56 R HA -0.186 4.154 4.340 0.000 0.000 0.239 56 R C 2.140 178.445 176.300 0.007 0.000 1.137 56 R CA 1.733 57.814 56.100 -0.032 0.000 0.943 56 R CB -0.942 29.328 30.300 -0.051 0.000 0.850 56 R HN 0.538 nan 8.270 nan 0.000 0.433 57 G N -0.192 108.619 108.800 0.018 0.000 2.450 57 G HA2 -0.312 3.649 3.960 0.000 0.000 0.220 57 G HA3 -0.312 3.649 3.960 0.000 0.000 0.220 57 G C 1.290 176.225 174.900 0.058 0.000 1.130 57 G CA 0.684 45.803 45.100 0.032 0.000 0.760 57 G HN 0.433 nan 8.290 nan 0.000 0.557 58 F N 0.934 120.857 119.950 -0.046 0.000 2.163 58 F HA 0.112 4.639 4.527 0.000 0.000 0.297 58 F C 2.462 178.203 175.800 -0.098 0.000 1.094 58 F CA 0.991 58.961 58.000 -0.051 0.000 1.290 58 F CB 0.017 38.985 39.000 -0.053 0.000 1.017 58 F HN 0.081 nan 8.300 nan 0.000 0.483 59 I N 0.388 120.937 120.570 -0.035 0.000 2.252 59 I HA -0.286 3.884 4.170 0.000 0.000 0.245 59 I C 2.461 178.493 176.117 -0.142 0.000 1.102 59 I CA 1.466 62.691 61.300 -0.125 0.000 1.385 59 I CB -0.575 37.427 38.000 0.002 0.000 1.064 59 I HN 0.104 nan 8.210 nan 0.000 0.414 60 K N 1.819 122.170 120.400 -0.081 0.000 2.009 60 K HA -0.292 4.029 4.320 0.000 0.000 0.210 60 K C 2.217 178.762 176.600 -0.091 0.000 1.049 60 K CA 2.065 58.313 56.287 -0.065 0.000 0.929 60 K CB -0.106 32.375 32.500 -0.032 0.000 0.714 60 K HN 0.065 nan 8.250 nan 0.000 0.440 61 K N 0.510 120.837 120.400 -0.121 0.000 2.009 61 K HA -0.159 4.161 4.320 0.000 0.000 0.210 61 K C 1.726 178.239 176.600 -0.144 0.000 1.049 61 K CA 1.940 58.159 56.287 -0.114 0.000 0.929 61 K CB 0.040 32.476 32.500 -0.107 0.000 0.714 61 K HN 0.169 nan 8.250 nan 0.000 0.440 62 E N -0.129 119.896 120.200 -0.292 0.000 2.427 62 E HA -0.015 4.335 4.350 0.000 0.000 0.196 62 E C 0.466 177.000 176.600 -0.110 0.000 1.028 62 E CA 0.636 56.894 56.400 -0.237 0.000 0.864 62 E CB 0.423 29.780 29.700 -0.570 0.000 0.813 62 E HN 0.381 nan 8.360 nan 0.000 0.514 63 L N 0.778 121.930 121.223 -0.118 0.000 3.165 63 L HA 0.162 4.502 4.340 0.000 0.000 0.327 63 L C -0.194 176.649 176.870 -0.045 0.000 1.294 63 L CA -0.223 54.574 54.840 -0.071 0.000 0.838 63 L CB 0.843 42.843 42.059 -0.098 0.000 1.274 63 L HN -0.032 nan 8.230 nan 0.000 0.590 75 L N 4.712 125.952 121.223 0.028 0.000 2.319 75 L HA 0.467 4.807 4.340 0.000 0.000 0.280 75 L C 0.299 177.227 176.870 0.096 0.000 1.099 75 L CA 0.200 55.067 54.840 0.045 0.000 0.828 75 L CB 0.471 42.515 42.059 -0.025 0.000 1.150 75 L HN 0.589 nan 8.230 nan 0.000 0.442 76 D N 3.643 124.087 120.400 0.074 0.000 2.389 76 D HA 0.091 4.731 4.640 0.000 0.000 0.247 76 D C 0.081 176.399 176.300 0.030 0.000 1.128 76 D CA 0.044 54.072 54.000 0.048 0.000 0.884 76 D CB 0.971 41.787 40.800 0.027 0.000 1.194 76 D HN 0.453 nan 8.370 nan 0.000 0.441 77 E N 0.286 120.472 120.200 -0.022 0.000 2.174 77 E HA 0.267 4.617 4.350 0.000 0.000 0.282 77 E C -0.146 176.369 176.600 -0.143 0.000 0.992 77 E CA -0.374 55.940 56.400 -0.143 0.000 0.803 77 E CB 1.061 30.697 29.700 -0.107 0.000 1.090 77 E HN 0.326 nan 8.360 nan 0.000 0.396 78 T N 0.443 114.867 114.554 -0.215 0.000 3.504 78 T HA 0.279 4.629 4.350 0.000 0.000 0.286 78 T C -2.391 172.211 174.700 -0.163 0.000 1.530 78 T CA -1.927 60.089 62.100 -0.140 0.000 1.652 78 T CB 0.311 69.125 68.868 -0.090 0.000 0.895 78 T HN 0.167 nan 8.240 nan 0.000 0.674 79 P HA 0.360 nan 4.420 nan 0.000 0.269 79 P C 0.325 177.564 177.300 -0.101 0.000 1.209 79 P CA -0.199 62.817 63.100 -0.139 0.000 0.776 79 P CB 0.580 32.219 31.700 -0.101 0.000 0.876 80 A N 3.509 126.260 122.820 -0.114 0.000 2.406 80 A HA 0.223 4.543 4.320 0.000 0.000 0.243 80 A C 0.635 178.201 177.584 -0.030 0.000 1.082 80 A CA -0.439 51.540 52.037 -0.097 0.000 0.786 80 A CB -0.421 18.471 19.000 -0.181 0.000 1.029 80 A HN 0.574 nan 8.150 nan 0.000 0.495 81 L N 0.950 122.186 121.223 0.022 0.000 2.483 81 L HA 0.056 4.396 4.340 0.000 0.000 0.276 81 L C 0.773 177.752 176.870 0.181 0.000 1.213 81 L CA 0.055 54.946 54.840 0.086 0.000 0.843 81 L CB 0.227 42.349 42.059 0.106 0.000 1.107 81 L HN 0.782 nan 8.230 nan 0.000 0.487 82 Q N 1.315 121.212 119.800 0.162 0.000 2.354 82 Q HA 0.099 4.439 4.340 0.000 0.000 0.244 82 Q C 1.059 177.179 176.000 0.200 0.000 0.969 82 Q CA -0.150 55.782 55.803 0.215 0.000 0.885 82 Q CB 1.456 30.262 28.738 0.113 0.000 1.241 82 Q HN 0.566 nan 8.270 nan 0.000 0.461 83 I N 1.719 122.365 120.570 0.126 0.000 2.361 83 I HA -0.268 3.903 4.170 0.000 0.000 0.251 83 I C 2.011 178.067 176.117 -0.101 0.000 1.133 83 I CA 1.279 62.465 61.300 -0.189 0.000 1.413 83 I CB 0.059 37.667 38.000 -0.653 0.000 1.073 83 I HN 0.762 nan 8.210 nan 0.000 0.424 84 E N 0.033 120.208 120.200 -0.042 0.000 2.274 84 E HA -0.196 4.154 4.350 0.000 0.000 0.194 84 E C 0.878 177.483 176.600 0.009 0.000 0.996 84 E CA 0.812 57.197 56.400 -0.025 0.000 0.840 84 E CB -0.653 29.039 29.700 -0.014 0.000 0.772 84 E HN 0.548 nan 8.360 nan 0.000 0.491 85 N N 0.852 119.572 118.700 0.033 0.000 2.383 85 N HA 0.160 4.901 4.740 0.000 0.000 0.192 85 N C 0.157 175.709 175.510 0.071 0.000 1.141 85 N CA 0.219 53.300 53.050 0.051 0.000 0.851 85 N CB 0.592 39.112 38.487 0.055 0.000 0.976 85 N HN 0.286 nan 8.380 nan 0.000 0.465 86 I N 0.711 121.320 120.570 0.064 0.000 2.336 86 I HA 0.106 4.276 4.170 0.000 0.000 0.292 86 I C 0.101 176.272 176.117 0.089 0.000 0.991 86 I CA -0.811 60.542 61.300 0.089 0.000 1.227 86 I CB 0.963 39.017 38.000 0.090 0.000 1.366 86 I HN -0.014 nan 8.210 nan 0.000 0.466 87 H N 6.113 125.202 119.070 0.031 0.000 2.562 87 H HA 0.573 5.129 4.556 0.000 0.000 0.314 87 H C -1.383 173.962 175.328 0.028 0.000 1.079 87 H CA -0.346 55.715 56.048 0.022 0.000 1.349 87 H CB 1.097 30.872 29.762 0.021 0.000 1.432 87 H HN 0.304 nan 8.280 nan 0.000 0.479 88 V N 5.116 124.734 119.914 -0.494 0.000 2.531 88 V HA 0.124 4.244 4.120 0.000 0.000 0.301 88 V C -0.292 175.468 176.094 -0.557 0.000 1.034 88 V CA -1.158 60.915 62.300 -0.378 0.000 0.865 88 V CB 1.647 33.370 31.823 -0.166 0.000 0.995 88 V HN 0.875 nan 8.190 nan 0.000 0.424 89 D N 5.904 126.087 120.400 -0.362 0.000 2.506 89 D HA 0.124 4.764 4.640 0.000 0.000 0.234 89 D C -1.979 174.234 176.300 -0.146 0.000 1.143 89 D CA -0.440 53.450 54.000 -0.183 0.000 0.871 89 D CB 0.656 41.435 40.800 -0.035 0.000 1.190 89 D HN 0.346 nan 8.370 nan 0.000 0.459 90 P HA 0.055 nan 4.420 nan 0.000 0.267 90 P C -2.497 174.771 177.300 -0.055 0.000 1.201 90 P CA -0.792 62.271 63.100 -0.063 0.000 0.775 90 P CB -0.517 31.168 31.700 -0.024 0.000 0.854 91 P HA 0.165 nan 4.420 nan 0.000 0.272 91 P C 0.101 177.403 177.300 0.002 0.000 1.230 91 P CA -0.052 63.014 63.100 -0.056 0.000 0.788 91 P CB 0.478 32.151 31.700 -0.044 0.000 0.949 92 K N 1.081 121.478 120.400 -0.006 0.000 2.187 92 K HA 0.151 4.471 4.320 0.000 0.000 0.247 92 K C 0.239 177.012 176.600 0.289 0.000 1.019 92 K CA -0.102 56.249 56.287 0.106 0.000 0.893 92 K CB 0.195 32.765 32.500 0.117 0.000 1.025 92 K HN 0.465 nan 8.250 nan 0.000 0.500 93 Q N 0.790 120.750 119.800 0.266 0.000 2.337 93 Q HA 0.286 4.626 4.340 0.000 0.000 0.266 93 Q C -1.413 174.725 176.000 0.231 0.000 1.023 93 Q CA -0.468 55.487 55.803 0.252 0.000 0.829 93 Q CB 1.833 30.645 28.738 0.124 0.000 1.306 93 Q HN 0.586 nan 8.270 nan 0.000 0.449 94 Y N 2.978 123.234 120.300 -0.073 0.000 2.516 94 Y HA 0.195 4.746 4.550 0.000 0.000 0.329 94 Y C -2.230 173.540 175.900 -0.218 0.000 1.095 94 Y CA -2.230 55.729 58.100 -0.235 0.000 1.213 94 Y CB 1.306 39.404 38.460 -0.603 0.000 1.109 94 Y HN 0.583 nan 8.280 nan 0.000 0.630 95 P HA -0.274 nan 4.420 nan 0.000 0.216 95 P C 1.372 178.621 177.300 -0.085 0.000 1.157 95 P CA 2.023 65.127 63.100 0.006 0.000 0.880 95 P CB 0.277 32.001 31.700 0.040 0.000 0.791 96 E N -0.894 119.274 120.200 -0.054 0.000 2.107 96 E HA -0.189 4.161 4.350 0.000 0.000 0.191 96 E C 2.168 178.416 176.600 -0.586 0.000 0.982 96 E CA 1.021 57.317 56.400 -0.173 0.000 0.809 96 E CB -1.481 28.248 29.700 0.047 0.000 0.756 96 E HN 0.301 nan 8.360 nan 0.000 0.459 97 F N 2.507 121.768 119.950 -1.150 0.000 2.075 97 F HA -0.194 4.333 4.527 0.000 0.000 0.297 97 F C 2.343 177.693 175.800 -0.749 0.000 1.113 97 F CA 1.397 58.538 58.000 -1.431 0.000 1.218 97 F CB -0.066 37.881 39.000 -1.755 0.000 0.984 97 F HN -0.201 nan 8.300 nan 0.000 0.472 98 V N 1.466 120.963 119.914 -0.695 0.000 2.332 98 V HA -0.324 3.796 4.120 0.000 0.000 0.248 98 V C 2.517 178.378 176.094 -0.388 0.000 1.055 98 V CA 2.129 64.113 62.300 -0.525 0.000 1.038 98 V CB -0.805 30.865 31.823 -0.255 0.000 0.651 98 V HN 0.324 nan 8.190 nan 0.000 0.450 99 R N -0.209 120.109 120.500 -0.304 0.000 2.096 99 R HA -0.204 4.137 4.340 0.000 0.000 0.240 99 R C 2.300 178.478 176.300 -0.204 0.000 1.139 99 R CA 1.784 57.764 56.100 -0.200 0.000 0.952 99 R CB -0.431 29.782 30.300 -0.145 0.000 0.854 99 R HN 0.599 nan 8.270 nan 0.000 0.436 100 E N 0.340 120.360 120.200 -0.300 0.000 2.106 100 E HA -0.146 4.204 4.350 0.000 0.000 0.192 100 E C 2.056 178.555 176.600 -0.168 0.000 0.984 100 E CA 0.714 56.987 56.400 -0.213 0.000 0.806 100 E CB -0.015 29.539 29.700 -0.243 0.000 0.750 100 E HN 0.108 nan 8.360 nan 0.000 0.458 101 L N 1.175 122.212 121.223 -0.310 0.000 2.046 101 L HA -0.170 4.170 4.340 0.000 0.000 0.208 101 L C 2.222 179.135 176.870 0.073 0.000 1.077 101 L CA 1.622 56.405 54.840 -0.095 0.000 0.747 101 L CB -0.491 41.352 42.059 -0.359 0.000 0.896 101 L HN -0.082 nan 8.230 nan 0.000 0.432 102 K N -0.723 119.645 120.400 -0.054 0.000 2.097 102 K HA -0.006 4.314 4.320 0.000 0.000 0.205 102 K C 2.028 178.627 176.600 -0.002 0.000 1.050 102 K CA 1.203 57.477 56.287 -0.022 0.000 0.938 102 K CB -0.438 32.026 32.500 -0.060 0.000 0.718 102 K HN 0.296 nan 8.250 nan 0.000 0.442 103 A N -1.121 121.697 122.820 -0.003 0.000 2.119 103 A HA -0.043 4.277 4.320 0.000 0.000 0.217 103 A C 1.860 179.469 177.584 0.041 0.000 1.153 103 A CA 0.906 52.947 52.037 0.008 0.000 0.692 103 A CB -0.368 18.634 19.000 0.003 0.000 0.799 103 A HN 0.399 nan 8.150 nan 0.000 0.458 104 F N -2.118 117.762 119.950 -0.117 0.000 2.557 104 F HA 0.447 4.974 4.527 0.000 0.000 0.278 104 F C 0.120 175.724 175.800 -0.326 0.000 1.051 104 F CA -0.533 57.325 58.000 -0.237 0.000 1.357 104 F CB 0.448 39.241 39.000 -0.344 0.000 1.104 104 F HN 0.031 nan 8.300 nan 0.000 0.654 105 F N 1.964 121.820 119.950 -0.156 0.000 2.377 105 F HA 0.409 4.936 4.527 0.000 0.000 0.328 105 F C 0.108 175.785 175.800 -0.204 0.000 1.094 105 F CA -0.892 56.965 58.000 -0.237 0.000 1.093 105 F CB 0.871 39.814 39.000 -0.095 0.000 1.214 105 F HN -0.308 nan 8.300 nan 0.000 0.518 106 L N 3.657 124.879 121.223 -0.002 0.000 2.473 106 L HA 0.096 4.436 4.340 0.000 0.000 0.268 106 L C -1.492 175.388 176.870 0.018 0.000 1.215 106 L CA -1.389 53.444 54.840 -0.013 0.000 0.823 106 L CB 0.023 42.078 42.059 -0.007 0.000 1.099 106 L HN 0.457 nan 8.230 nan 0.000 0.483 107 P HA -0.201 nan 4.420 nan 0.000 0.216 107 P C 0.799 178.105 177.300 0.010 0.000 1.153 107 P CA 1.444 64.546 63.100 0.003 0.000 0.858 107 P CB -0.024 31.676 31.700 0.001 0.000 0.789 108 D N -1.132 119.285 120.400 0.028 0.000 2.378 108 D HA -0.169 4.471 4.640 0.000 0.000 0.222 108 D C 1.487 177.819 176.300 0.054 0.000 0.980 108 D CA 0.829 54.860 54.000 0.052 0.000 0.907 108 D CB -0.909 39.936 40.800 0.074 0.000 0.899 108 D HN 0.253 nan 8.370 nan 0.000 0.527 109 Q N -0.400 119.407 119.800 0.011 0.000 2.360 109 Q HA 0.258 4.598 4.340 0.000 0.000 0.202 109 Q C -0.167 175.749 176.000 -0.141 0.000 0.915 109 Q CA 0.139 55.909 55.803 -0.054 0.000 0.943 109 Q CB 0.536 29.218 28.738 -0.093 0.000 1.064 109 Q HN 0.400 nan 8.270 nan 0.000 0.511 110 L N 1.244 122.408 121.223 -0.100 0.000 2.381 110 L HA 0.532 4.872 4.340 0.000 0.000 0.274 110 L C -0.696 176.122 176.870 -0.087 0.000 0.988 110 L CA -0.922 53.837 54.840 -0.134 0.000 0.824 110 L CB 1.395 43.383 42.059 -0.118 0.000 1.263 110 L HN -0.208 nan 8.230 nan 0.000 0.410 111 K N 2.261 122.586 120.400 -0.124 0.000 2.427 111 K HA 0.434 4.754 4.320 0.000 0.000 0.252 111 K C -0.655 175.862 176.600 -0.139 0.000 0.931 111 K CA -0.600 55.619 56.287 -0.113 0.000 0.793 111 K CB 2.676 35.079 32.500 -0.162 0.000 1.211 111 K HN 0.665 nan 8.250 nan 0.000 0.426 112 D N -0.777 119.566 120.400 -0.096 0.000 2.602 112 D HA -0.035 4.606 4.640 0.000 0.000 0.265 112 D C -0.305 175.945 176.300 -0.083 0.000 1.454 112 D CA -0.280 53.660 54.000 -0.099 0.000 0.795 112 D CB 0.089 40.854 40.800 -0.058 0.000 1.140 112 D HN 0.487 nan 8.370 nan 0.000 0.486 113 D N 0.571 120.928 120.400 -0.071 0.000 2.363 113 D HA -0.049 4.591 4.640 0.000 0.000 0.240 113 D C 1.026 177.279 176.300 -0.079 0.000 1.236 113 D CA -0.517 53.449 54.000 -0.058 0.000 0.927 113 D CB 2.144 42.928 40.800 -0.028 0.000 1.150 113 D HN -0.054 nan 8.370 nan 0.000 0.458 114 K N -0.467 119.882 120.400 -0.084 0.000 2.032 114 K HA -0.207 4.114 4.320 0.000 0.000 0.209 114 K C 2.188 178.721 176.600 -0.111 0.000 1.048 114 K CA 0.892 57.116 56.287 -0.105 0.000 0.927 114 K CB -0.266 32.161 32.500 -0.123 0.000 0.712 114 K HN 0.409 nan 8.250 nan 0.000 0.441 115 L N 1.044 122.200 121.223 -0.111 0.000 1.989 115 L HA -0.158 4.182 4.340 0.000 0.000 0.211 115 L C 2.263 179.145 176.870 0.019 0.000 1.071 115 L CA 2.235 57.019 54.840 -0.094 0.000 0.749 115 L CB -0.848 41.177 42.059 -0.057 0.000 0.890 115 L HN 0.245 nan 8.230 nan 0.000 0.431 116 A N -0.145 122.663 122.820 -0.019 0.000 1.881 116 A HA -0.331 3.989 4.320 0.000 0.000 0.219 116 A C 2.421 179.925 177.584 -0.134 0.000 1.215 116 A CA 2.570 54.432 52.037 -0.292 0.000 0.648 116 A CB -0.782 18.005 19.000 -0.355 0.000 0.832 116 A HN 0.570 nan 8.150 nan 0.000 0.455 117 R N -0.813 119.618 120.500 -0.116 0.000 2.073 117 R HA -0.032 4.308 4.340 0.000 0.000 0.234 117 R C 2.131 178.427 176.300 -0.007 0.000 1.134 117 R CA 1.585 57.633 56.100 -0.087 0.000 0.952 117 R CB -0.502 29.731 30.300 -0.111 0.000 0.850 117 R HN 0.608 nan 8.270 nan 0.000 0.433 118 I N 0.706 121.297 120.570 0.036 0.000 2.226 118 I HA -0.258 3.912 4.170 0.000 0.000 0.245 118 I C 2.342 178.597 176.117 0.229 0.000 1.100 118 I CA 1.772 63.167 61.300 0.159 0.000 1.374 118 I CB -0.582 37.534 38.000 0.194 0.000 1.057 118 I HN 0.355 nan 8.210 nan 0.000 0.413 119 T N -3.099 111.570 114.554 0.192 0.000 3.072 119 T HA -0.126 4.224 4.350 0.000 0.000 0.266 119 T C 1.039 175.665 174.700 -0.124 0.000 1.127 119 T CA 0.980 63.156 62.100 0.127 0.000 1.107 119 T CB -0.455 68.508 68.868 0.158 0.000 0.910 119 T HN 0.397 nan 8.240 nan 0.000 0.513 120 H N -0.337 118.703 119.070 -0.049 0.000 2.528 120 H HA 0.404 4.960 4.556 0.000 0.000 0.282 120 H C 1.504 176.756 175.328 -0.127 0.000 1.097 120 H CA 0.007 56.001 56.048 -0.090 0.000 1.121 120 H CB 0.598 30.270 29.762 -0.149 0.000 1.590 120 H HN 0.287 nan 8.280 nan 0.000 0.553 121 T N -0.830 113.660 114.554 -0.106 0.000 3.071 121 T HA 0.175 4.525 4.350 0.000 0.000 0.239 121 T C 0.090 174.526 174.700 -0.440 0.000 0.997 121 T CA 0.378 62.250 62.100 -0.380 0.000 1.134 121 T CB 0.288 68.744 68.868 -0.687 0.000 0.928 121 T HN 0.002 nan 8.240 nan 0.000 0.453 122 F N 1.000 120.974 119.950 0.039 0.000 2.450 122 F HA 0.667 5.195 4.527 0.000 0.000 0.332 122 F C 1.169 176.994 175.800 0.041 0.000 1.093 122 F CA -1.216 56.812 58.000 0.046 0.000 1.003 122 F CB 1.129 40.166 39.000 0.062 0.000 1.151 122 F HN 0.109 nan 8.300 nan 0.000 0.474 123 G N 1.125 110.072 108.800 0.246 0.000 2.666 123 G HA2 0.284 4.244 3.960 0.000 0.000 0.207 123 G HA3 0.284 4.244 3.960 0.000 0.000 0.207 123 G C 0.156 175.176 174.900 0.199 0.000 1.481 123 G CA -0.463 44.749 45.100 0.186 0.000 1.071 123 G HN 0.447 nan 8.290 nan 0.000 0.572 124 K N 0.309 120.826 120.400 0.196 0.000 2.646 124 K HA 0.213 4.533 4.320 0.000 0.000 0.206 124 K C 0.808 177.496 176.600 0.147 0.000 1.069 124 K CA -0.229 56.180 56.287 0.204 0.000 1.067 124 K CB 0.511 33.222 32.500 0.351 0.000 0.807 124 K HN 0.472 nan 8.250 nan 0.000 0.482 125 S N -0.018 115.755 115.700 0.123 0.000 2.608 125 S HA 0.122 4.593 4.470 0.000 0.000 0.261 125 S C 1.378 176.011 174.600 0.054 0.000 1.314 125 S CA -0.609 57.642 58.200 0.084 0.000 0.992 125 S CB 0.980 64.231 63.200 0.085 0.000 0.935 125 S HN 0.155 nan 8.310 nan 0.000 0.564 126 L N 1.023 122.265 121.223 0.031 0.000 2.046 126 L HA 0.007 4.347 4.340 0.000 0.000 0.208 126 L C 2.772 179.637 176.870 -0.008 0.000 1.077 126 L CA 1.878 56.724 54.840 0.011 0.000 0.747 126 L CB -0.909 41.151 42.059 0.002 0.000 0.896 126 L HN 0.920 nan 8.230 nan 0.000 0.432 127 R N -0.528 119.973 120.500 0.002 0.000 2.091 127 R HA -0.196 4.144 4.340 0.000 0.000 0.238 127 R C 1.924 178.227 176.300 0.006 0.000 1.136 127 R CA 1.992 58.095 56.100 0.005 0.000 0.959 127 R CB -0.358 29.961 30.300 0.032 0.000 0.856 127 R HN 0.474 nan 8.270 nan 0.000 0.437 128 D N 0.512 120.937 120.400 0.040 0.000 2.084 128 D HA -0.181 4.460 4.640 0.000 0.000 0.194 128 D C 2.044 178.216 176.300 -0.214 0.000 0.990 128 D CA 1.281 55.291 54.000 0.017 0.000 0.826 128 D CB -0.239 40.651 40.800 0.150 0.000 0.971 128 D HN 0.286 nan 8.370 nan 0.000 0.453 129 L N 0.695 121.851 121.223 -0.111 0.000 2.017 129 L HA -0.158 4.182 4.340 0.000 0.000 0.208 129 L C 2.563 179.334 176.870 -0.165 0.000 1.073 129 L CA 0.600 55.356 54.840 -0.139 0.000 0.745 129 L CB -0.363 41.662 42.059 -0.058 0.000 0.894 129 L HN 0.044 nan 8.230 nan 0.000 0.432 130 I N 0.105 120.610 120.570 -0.109 0.000 2.118 130 I HA -0.324 3.846 4.170 0.000 0.000 0.241 130 I C 2.765 178.808 176.117 -0.123 0.000 1.070 130 I CA 1.735 62.981 61.300 -0.090 0.000 1.327 130 I CB -1.070 36.894 38.000 -0.060 0.000 1.034 130 I HN 0.327 nan 8.210 nan 0.000 0.405 131 R N -0.048 120.354 120.500 -0.162 0.000 2.073 131 R HA -0.135 4.205 4.340 0.000 0.000 0.234 131 R C 2.341 178.469 176.300 -0.287 0.000 1.134 131 R CA 1.294 57.291 56.100 -0.172 0.000 0.952 131 R CB -0.624 29.611 30.300 -0.107 0.000 0.850 131 R HN 0.265 nan 8.270 nan 0.000 0.433 132 V N 1.226 120.800 119.914 -0.566 0.000 2.515 132 V HA -0.201 3.920 4.120 0.000 0.000 0.250 132 V C 1.960 177.969 176.094 -0.143 0.000 1.058 132 V CA 1.578 63.605 62.300 -0.455 0.000 1.064 132 V CB -0.269 31.198 31.823 -0.593 0.000 0.675 132 V HN 0.263 nan 8.190 nan 0.000 0.461 133 R N 0.325 120.720 120.500 -0.175 0.000 2.148 133 R HA 0.012 4.353 4.340 0.000 0.000 0.227 133 R C 1.909 178.181 176.300 -0.046 0.000 1.103 133 R CA 1.883 57.909 56.100 -0.123 0.000 0.983 133 R CB -0.312 29.907 30.300 -0.134 0.000 0.874 133 R HN 0.783 nan 8.270 nan 0.000 0.451 134 I N -3.981 116.569 120.570 -0.034 0.000 3.976 134 I HA 0.419 4.589 4.170 0.000 0.000 0.337 134 I C 0.552 176.690 176.117 0.035 0.000 1.359 134 I CA 0.134 61.435 61.300 0.001 0.000 1.098 134 I CB 0.799 38.797 38.000 -0.005 0.000 1.027 134 I HN 0.115 nan 8.210 nan 0.000 0.394 135 G N 2.252 111.086 108.800 0.057 0.000 2.198 135 G HA2 -0.335 3.626 3.960 0.000 0.000 0.257 135 G HA3 -0.335 3.626 3.960 0.000 0.000 0.257 135 G C 0.116 175.087 174.900 0.119 0.000 1.042 135 G CA 0.514 45.677 45.100 0.106 0.000 0.791 135 G HN 0.714 nan 8.290 nan 0.000 0.502 136 Q N 0.153 120.015 119.800 0.104 0.000 2.503 136 Q HA 0.489 4.829 4.340 0.000 0.000 0.227 136 Q C -0.362 175.803 176.000 0.274 0.000 1.109 136 Q CA -0.458 55.432 55.803 0.145 0.000 0.922 136 Q CB 0.682 29.480 28.738 0.099 0.000 1.249 136 Q HN 0.250 nan 8.270 nan 0.000 0.530 137 V N 5.364 125.439 119.914 0.269 0.000 2.235 137 V HA 0.184 4.304 4.120 0.000 0.000 0.266 137 V C 0.629 176.805 176.094 0.138 0.000 1.055 137 V CA -0.374 62.112 62.300 0.309 0.000 0.844 137 V CB 0.896 32.881 31.823 0.270 0.000 1.097 137 V HN 0.698 nan 8.190 nan 0.000 0.453 138 K N 2.451 122.915 120.400 0.107 0.000 2.314 138 K HA 0.099 4.419 4.320 0.000 0.000 0.198 138 K C 0.375 176.973 176.600 -0.003 0.000 1.045 138 K CA 0.640 56.962 56.287 0.058 0.000 0.988 138 K CB 0.311 32.849 32.500 0.064 0.000 0.783 138 K HN 0.792 nan 8.250 nan 0.000 0.484 139 N N -0.223 118.441 118.700 -0.059 0.000 2.711 139 N HA 0.174 4.915 4.740 0.000 0.000 0.263 139 N C -0.945 174.474 175.510 -0.150 0.000 1.667 139 N CA -0.421 52.574 53.050 -0.092 0.000 0.785 139 N CB 0.698 39.139 38.487 -0.077 0.000 1.231 139 N HN -0.094 nan 8.380 nan 0.000 0.503 140 A N 1.356 124.090 122.820 -0.144 0.000 2.366 140 A HA 0.580 4.900 4.320 0.000 0.000 0.249 140 A C -1.997 175.486 177.584 -0.168 0.000 1.084 140 A CA -0.897 51.039 52.037 -0.168 0.000 0.794 140 A CB -0.066 18.853 19.000 -0.135 0.000 1.034 140 A HN 0.443 nan 8.150 nan 0.000 0.491 141 P HA 0.120 nan 4.420 nan 0.000 0.272 141 P C -0.428 176.719 177.300 -0.255 0.000 1.230 141 P CA -0.193 62.785 63.100 -0.203 0.000 0.788 141 P CB 0.699 32.298 31.700 -0.169 0.000 0.949 142 D N -0.138 120.026 120.400 -0.393 0.000 2.249 142 D HA 0.067 4.707 4.640 0.000 0.000 0.205 142 D C 0.497 176.597 176.300 -0.333 0.000 0.962 142 D CA 1.171 54.887 54.000 -0.473 0.000 0.860 142 D CB 0.274 40.477 40.800 -0.994 0.000 0.955 142 D HN 0.144 nan 8.370 nan 0.000 0.505 143 L N 0.194 121.244 121.223 -0.288 0.000 2.556 143 L HA 0.348 4.688 4.340 0.000 0.000 0.257 143 L C -1.994 174.763 176.870 -0.187 0.000 0.955 143 L CA -0.712 54.043 54.840 -0.141 0.000 0.850 143 L CB 2.280 44.384 42.059 0.075 0.000 1.398 143 L HN -0.335 nan 8.230 nan 0.000 0.412 144 I N 3.871 124.291 120.570 -0.249 0.000 2.404 144 I HA 0.635 4.805 4.170 0.000 0.000 0.293 144 I C -0.648 175.301 176.117 -0.280 0.000 0.992 144 I CA -0.530 60.553 61.300 -0.361 0.000 1.149 144 I CB 1.971 39.558 38.000 -0.689 0.000 1.315 144 I HN 0.238 nan 8.210 nan 0.000 0.446 145 V N 7.083 126.843 119.914 -0.257 0.000 2.495 145 V HA 0.479 4.599 4.120 0.000 0.000 0.298 145 V C -0.423 175.533 176.094 -0.231 0.000 1.031 145 V CA -0.639 61.469 62.300 -0.320 0.000 0.871 145 V CB 1.743 33.308 31.823 -0.431 0.000 0.988 145 V HN 0.393 nan 8.190 nan 0.000 0.432 146 L N 7.207 128.305 121.223 -0.207 0.000 2.387 146 L HA 0.466 4.806 4.340 0.000 0.000 0.259 146 L C -2.444 174.397 176.870 -0.048 0.000 1.050 146 L CA -1.308 53.503 54.840 -0.048 0.000 0.922 146 L CB 1.112 43.217 42.059 0.076 0.000 1.280 146 L HN 0.434 nan 8.230 nan 0.000 0.449 147 P HA 0.158 nan 4.420 nan 0.000 0.277 147 P C -0.060 177.353 177.300 0.188 0.000 1.240 147 P CA -0.133 63.053 63.100 0.143 0.000 0.798 147 P CB 0.705 32.541 31.700 0.226 0.000 0.979 148 H N -1.239 117.936 119.070 0.175 0.000 2.575 148 H HA 0.213 4.769 4.556 0.000 0.000 0.267 148 H C 0.449 175.828 175.328 0.086 0.000 0.966 148 H CA -0.157 55.947 56.048 0.093 0.000 1.165 148 H CB 0.515 30.306 29.762 0.049 0.000 1.433 148 H HN 0.500 nan 8.280 nan 0.000 0.544 149 S N -1.759 114.072 115.700 0.219 0.000 2.578 149 S HA -0.010 4.460 4.470 0.000 0.000 0.272 149 S C 0.192 174.901 174.600 0.181 0.000 1.145 149 S CA -0.885 57.425 58.200 0.183 0.000 0.835 149 S CB 1.660 64.960 63.200 0.167 0.000 1.104 149 S HN 0.304 nan 8.310 nan 0.000 0.458 150 H N 1.272 120.397 119.070 0.092 0.000 2.319 150 H HA -0.097 4.459 4.556 0.000 0.000 0.297 150 H C 1.423 176.800 175.328 0.082 0.000 1.097 150 H CA 2.880 58.977 56.048 0.081 0.000 1.285 150 H CB -0.092 29.710 29.762 0.066 0.000 1.368 150 H HN 0.740 nan 8.280 nan 0.000 0.495 151 E N 0.530 120.820 120.200 0.151 0.000 2.118 151 E HA -0.155 4.196 4.350 0.000 0.000 0.195 151 E C 2.189 178.804 176.600 0.025 0.000 0.992 151 E CA 1.544 57.992 56.400 0.079 0.000 0.804 151 E CB -0.100 29.686 29.700 0.142 0.000 0.741 151 E HN 0.696 nan 8.360 nan 0.000 0.458 152 E N 0.105 120.375 120.200 0.117 0.000 2.107 152 E HA -0.106 4.245 4.350 0.000 0.000 0.191 152 E C 2.111 178.810 176.600 0.165 0.000 0.982 152 E CA 1.038 57.553 56.400 0.192 0.000 0.809 152 E CB 0.002 29.872 29.700 0.284 0.000 0.756 152 E HN 0.090 nan 8.360 nan 0.000 0.459 153 V N 1.861 121.831 119.914 0.094 0.000 2.287 153 V HA -0.282 3.838 4.120 0.000 0.000 0.248 153 V C 2.103 178.170 176.094 -0.045 0.000 1.053 153 V CA 1.936 64.262 62.300 0.043 0.000 1.027 153 V CB -0.546 31.265 31.823 -0.021 0.000 0.646 153 V HN 0.240 nan 8.190 nan 0.000 0.447 154 E N -0.142 119.956 120.200 -0.171 0.000 2.070 154 E HA -0.308 4.043 4.350 0.000 0.000 0.197 154 E C 2.407 178.932 176.600 -0.126 0.000 1.004 154 E CA 1.586 57.888 56.400 -0.164 0.000 0.805 154 E CB -0.221 29.361 29.700 -0.196 0.000 0.744 154 E HN 0.340 nan 8.360 nan 0.000 0.451 155 R N 1.125 121.504 120.500 -0.202 0.000 2.073 155 R HA -0.156 4.184 4.340 0.000 0.000 0.234 155 R C 2.184 178.408 176.300 -0.126 0.000 1.134 155 R CA 1.116 57.019 56.100 -0.329 0.000 0.952 155 R CB -0.806 28.951 30.300 -0.905 0.000 0.850 155 R HN 0.188 nan 8.270 nan 0.000 0.433 156 L N -0.152 121.096 121.223 0.041 0.000 2.046 156 L HA -0.078 4.262 4.340 0.000 0.000 0.208 156 L C 2.048 179.011 176.870 0.156 0.000 1.077 156 L CA 1.639 56.597 54.840 0.196 0.000 0.747 156 L CB -0.573 41.648 42.059 0.270 0.000 0.896 156 L HN 0.094 nan 8.230 nan 0.000 0.432 157 V N -0.685 119.282 119.914 0.089 0.000 2.358 157 V HA -0.292 3.829 4.120 0.000 0.000 0.246 157 V C 2.552 178.703 176.094 0.095 0.000 1.047 157 V CA 1.755 64.104 62.300 0.082 0.000 1.035 157 V CB -0.627 31.216 31.823 0.033 0.000 0.658 157 V HN 0.523 nan 8.190 nan 0.000 0.452 158 Q N -0.276 119.554 119.800 0.051 0.000 2.045 158 Q HA -0.223 4.117 4.340 0.000 0.000 0.206 158 Q C 2.303 178.385 176.000 0.137 0.000 0.991 158 Q CA 2.041 57.881 55.803 0.061 0.000 0.851 158 Q CB -0.315 28.416 28.738 -0.012 0.000 0.911 158 Q HN 0.540 nan 8.270 nan 0.000 0.418 159 L N -0.287 121.032 121.223 0.161 0.000 2.046 159 L HA -0.205 4.135 4.340 0.000 0.000 0.208 159 L C 2.468 179.603 176.870 0.441 0.000 1.077 159 L CA 0.967 56.000 54.840 0.321 0.000 0.747 159 L CB -0.611 41.610 42.059 0.270 0.000 0.896 159 L HN 0.266 nan 8.230 nan 0.000 0.432 160 A N -0.687 122.337 122.820 0.340 0.000 1.902 160 A HA -0.292 4.028 4.320 0.000 0.000 0.217 160 A C 2.092 179.753 177.584 0.128 0.000 1.181 160 A CA 1.933 54.074 52.037 0.172 0.000 0.623 160 A CB -0.780 18.302 19.000 0.137 0.000 0.818 160 A HN 0.504 nan 8.150 nan 0.000 0.443 161 H N 0.027 119.133 119.070 0.060 0.000 2.293 161 H HA -0.110 4.446 4.556 0.000 0.000 0.300 161 H C 2.062 177.390 175.328 0.001 0.000 1.082 161 H CA 2.204 58.266 56.048 0.023 0.000 1.308 161 H CB -0.146 29.623 29.762 0.012 0.000 1.375 161 H HN 0.468 nan 8.280 nan 0.000 0.495 162 K N -0.558 119.838 120.400 -0.007 0.000 2.044 162 K HA -0.231 4.089 4.320 0.000 0.000 0.210 162 K C 1.218 177.628 176.600 -0.317 0.000 1.049 162 K CA 2.010 58.182 56.287 -0.193 0.000 0.927 162 K CB -0.283 32.111 32.500 -0.177 0.000 0.713 162 K HN 0.418 nan 8.250 nan 0.000 0.443 163 Y N 0.350 120.614 120.300 -0.060 0.000 2.466 163 Y HA 0.108 4.659 4.550 0.000 0.000 0.272 163 Y C 0.237 176.125 175.900 -0.020 0.000 1.169 163 Y CA 0.023 58.080 58.100 -0.072 0.000 1.285 163 Y CB 0.219 38.520 38.460 -0.265 0.000 1.078 163 Y HN 0.228 nan 8.280 nan 0.000 0.523 164 N N 0.818 119.525 118.700 0.012 0.000 2.681 164 N HA -0.171 4.569 4.740 0.000 0.000 0.259 164 N C -1.669 173.860 175.510 0.032 0.000 1.066 164 N CA 0.363 53.416 53.050 0.005 0.000 0.717 164 N CB -1.232 37.258 38.487 0.004 0.000 0.885 164 N HN 0.038 nan 8.380 nan 0.000 0.547 165 V N 1.649 121.530 119.914 -0.055 0.000 2.448 165 V HA 0.418 4.538 4.120 0.000 0.000 0.295 165 V C 0.671 176.749 176.094 -0.026 0.000 1.025 165 V CA -0.942 61.291 62.300 -0.113 0.000 0.859 165 V CB 2.032 33.485 31.823 -0.618 0.000 0.988 165 V HN 0.116 nan 8.190 nan 0.000 0.431 166 V N 6.684 126.606 119.914 0.014 0.000 2.637 166 V HA 0.294 4.414 4.120 0.000 0.000 0.296 166 V C 0.123 176.229 176.094 0.022 0.000 1.046 166 V CA 0.162 62.473 62.300 0.018 0.000 1.066 166 V CB 0.995 32.822 31.823 0.006 0.000 0.968 166 V HN 0.755 nan 8.190 nan 0.000 0.483 167 I N 3.135 123.725 120.570 0.033 0.000 2.545 167 I HA 0.695 4.865 4.170 0.000 0.000 0.292 167 I C -0.944 175.191 176.117 0.031 0.000 1.040 167 I CA -0.742 60.581 61.300 0.038 0.000 1.068 167 I CB 2.132 40.168 38.000 0.059 0.000 1.251 167 I HN 0.368 nan 8.210 nan 0.000 0.424 168 I N 6.742 127.325 120.570 0.022 0.000 2.476 168 I HA 0.389 4.560 4.170 0.000 0.000 0.281 168 I C -2.449 173.685 176.117 0.029 0.000 1.040 168 I CA -1.878 59.435 61.300 0.023 0.000 1.094 168 I CB 2.253 40.258 38.000 0.010 0.000 1.219 168 I HN 0.399 nan 8.210 nan 0.000 0.450 169 P HA 0.239 nan 4.420 nan 0.000 0.275 169 P C -1.040 176.282 177.300 0.036 0.000 1.228 169 P CA -0.448 62.672 63.100 0.034 0.000 0.786 169 P CB 1.509 33.226 31.700 0.029 0.000 0.927 170 M N 1.795 121.421 119.600 0.044 0.000 2.457 170 M HA 0.674 5.155 4.480 0.000 0.000 0.300 170 M C -0.215 176.098 176.300 0.021 0.000 1.141 170 M CA -0.184 55.138 55.300 0.037 0.000 0.901 170 M CB 2.219 34.852 32.600 0.054 0.000 1.687 170 M HN 0.384 nan 8.290 nan 0.000 0.449 171 G N 1.379 110.179 108.800 0.000 0.000 2.968 171 G HA2 0.393 4.354 3.960 0.000 0.000 0.206 171 G HA3 0.393 4.354 3.960 0.000 0.000 0.206 171 G C 0.649 175.535 174.900 -0.023 0.000 2.051 171 G CA 0.080 45.162 45.100 -0.030 0.000 0.773 171 G HN 0.929 nan 8.290 nan 0.000 0.741 172 G N -0.264 108.521 108.800 -0.024 0.000 2.650 172 G HA2 0.337 4.297 3.960 0.000 0.000 0.214 172 G HA3 0.337 4.297 3.960 0.000 0.000 0.214 172 G C 1.341 176.241 174.900 0.001 0.000 1.136 172 G CA 0.952 46.047 45.100 -0.009 0.000 0.789 172 G HN 1.848 nan 8.290 nan 0.000 0.536 173 G N 0.251 109.064 108.800 0.021 0.000 2.283 173 G HA2 -0.277 3.684 3.960 0.000 0.000 0.280 173 G HA3 -0.277 3.684 3.960 0.000 0.000 0.280 173 G C 1.294 176.258 174.900 0.106 0.000 1.029 173 G CA 1.310 46.435 45.100 0.042 0.000 0.840 173 G HN 1.330 nan 8.290 nan 0.000 0.505 174 S N -0.752 115.043 115.700 0.159 0.000 2.528 174 S HA 0.071 4.541 4.470 0.000 0.000 0.219 174 S C 1.022 175.784 174.600 0.270 0.000 0.985 174 S CA 0.551 58.922 58.200 0.285 0.000 0.914 174 S CB -0.080 63.367 63.200 0.412 0.000 0.776 174 S HN 1.320 nan 8.310 nan 0.000 0.526 175 N N 2.077 120.898 118.700 0.201 0.000 2.329 175 N HA 0.030 4.770 4.740 0.000 0.000 0.237 175 N C 0.603 176.212 175.510 0.164 0.000 1.258 175 N CA 0.332 53.489 53.050 0.177 0.000 0.866 175 N CB 0.014 38.585 38.487 0.140 0.000 1.102 175 N HN 0.546 nan 8.380 nan 0.000 0.440 176 I N -1.619 119.039 120.570 0.147 0.000 3.927 176 I HA 0.200 4.371 4.170 0.000 0.000 0.332 176 I C 0.285 176.465 176.117 0.105 0.000 1.485 176 I CA -0.568 60.808 61.300 0.127 0.000 1.131 176 I CB 0.291 38.363 38.000 0.119 0.000 1.092 176 I HN 0.477 nan 8.210 nan 0.000 0.410 177 V N -1.972 118.002 119.914 0.101 0.000 3.276 177 V HA 0.649 4.769 4.120 0.000 0.000 0.319 177 V C 1.233 177.372 176.094 0.074 0.000 1.427 177 V CA 0.271 62.620 62.300 0.082 0.000 1.102 177 V CB -0.506 31.362 31.823 0.076 0.000 1.020 177 V HN 0.546 nan 8.190 nan 0.000 0.456 178 G N 0.480 109.331 108.800 0.085 0.000 2.153 178 G HA2 -0.227 3.733 3.960 0.000 0.000 0.252 178 G HA3 -0.227 3.733 3.960 0.000 0.000 0.252 178 G C 1.001 175.934 174.900 0.055 0.000 0.994 178 G CA 0.481 45.625 45.100 0.074 0.000 0.698 178 G HN 1.500 nan 8.290 nan 0.000 0.521 179 A N -0.052 122.806 122.820 0.062 0.000 2.067 179 A HA 0.275 4.595 4.320 0.000 0.000 0.219 179 A C 2.250 179.860 177.584 0.042 0.000 1.158 179 A CA 1.864 53.933 52.037 0.054 0.000 0.661 179 A CB -0.311 18.728 19.000 0.065 0.000 0.801 179 A HN 1.584 nan 8.150 nan 0.000 0.452 180 I N -3.462 117.130 120.570 0.037 0.000 3.968 180 I HA 0.270 4.441 4.170 0.000 0.000 0.328 180 I C 0.569 176.677 176.117 -0.016 0.000 1.290 180 I CA -0.110 61.201 61.300 0.017 0.000 1.163 180 I CB 0.074 38.086 38.000 0.021 0.000 1.024 180 I HN 0.176 nan 8.210 nan 0.000 0.413 181 E N 3.750 123.936 120.200 -0.023 0.000 2.257 181 E HA 0.290 4.641 4.350 0.000 0.000 0.278 181 E C -2.167 174.397 176.600 -0.060 0.000 1.049 181 E CA -2.209 54.146 56.400 -0.074 0.000 0.876 181 E CB 0.602 30.266 29.700 -0.060 0.000 1.035 181 E HN 0.148 nan 8.360 nan 0.000 0.419 182 P HA -0.095 nan 4.420 nan 0.000 0.266 182 P C 0.033 177.305 177.300 -0.047 0.000 1.195 182 P CA -0.027 63.035 63.100 -0.063 0.000 0.768 182 P CB 1.000 32.647 31.700 -0.089 0.000 0.838 183 V N 1.200 121.099 119.914 -0.024 0.000 2.949 183 V HA 0.025 4.145 4.120 0.000 0.000 0.245 183 V C 1.080 177.167 176.094 -0.010 0.000 1.086 183 V CA 1.505 63.799 62.300 -0.009 0.000 1.097 183 V CB 0.403 32.230 31.823 0.006 0.000 0.762 183 V HN 0.630 nan 8.190 nan 0.000 0.470 184 S N -0.611 115.079 115.700 -0.016 0.000 2.740 184 S HA 0.409 4.879 4.470 0.000 0.000 0.300 184 S C -0.014 174.570 174.600 -0.027 0.000 1.147 184 S CA -0.305 57.887 58.200 -0.014 0.000 0.871 184 S CB 1.768 64.965 63.200 -0.005 0.000 1.173 184 S HN 0.342 nan 8.310 nan 0.000 0.510 185 N N -0.012 118.673 118.700 -0.024 0.000 2.110 185 N HA 0.048 4.789 4.740 0.000 0.000 0.230 185 N C 0.455 175.950 175.510 -0.026 0.000 1.353 185 N CA 0.474 53.504 53.050 -0.034 0.000 0.807 185 N CB 0.284 38.750 38.487 -0.036 0.000 1.244 185 N HN 0.669 nan 8.380 nan 0.000 0.504 186 E N 0.632 120.821 120.200 -0.018 0.000 2.051 186 E HA -0.083 4.268 4.350 0.000 0.000 0.192 186 E C 0.173 176.764 176.600 -0.015 0.000 0.991 186 E CA 1.134 57.525 56.400 -0.016 0.000 0.799 186 E CB -0.106 29.587 29.700 -0.012 0.000 0.748 186 E HN 0.228 nan 8.360 nan 0.000 0.449 187 R N -0.250 120.248 120.500 -0.005 0.000 2.643 187 R HA 0.371 4.711 4.340 0.000 0.000 0.272 187 R C -0.780 175.554 176.300 0.056 0.000 0.995 187 R CA -0.958 55.155 56.100 0.023 0.000 1.032 187 R CB 0.529 30.848 30.300 0.033 0.000 1.126 187 R HN 0.039 nan 8.270 nan 0.000 0.505 188 F N 1.374 121.302 119.950 -0.036 0.000 2.612 188 F HA -0.004 4.523 4.527 0.000 0.000 0.389 188 F C 0.447 176.226 175.800 -0.035 0.000 1.055 188 F CA 1.066 59.067 58.000 0.001 0.000 1.232 188 F CB 0.535 39.607 39.000 0.119 0.000 1.044 188 F HN 0.411 nan 8.300 nan 0.000 0.560 189 T N 5.558 119.894 114.554 -0.362 0.000 2.824 189 T HA 0.650 5.000 4.350 0.000 0.000 0.282 189 T C -1.191 173.354 174.700 -0.258 0.000 0.993 189 T CA -0.763 61.212 62.100 -0.208 0.000 0.967 189 T CB 1.048 69.837 68.868 -0.133 0.000 0.960 189 T HN 0.372 nan 8.240 nan 0.000 0.441 190 V N 4.152 124.028 119.914 -0.062 0.000 2.435 190 V HA 0.603 4.723 4.120 0.000 0.000 0.290 190 V C 0.501 176.571 176.094 -0.039 0.000 1.030 190 V CA -0.849 61.443 62.300 -0.014 0.000 0.881 190 V CB 1.720 33.633 31.823 0.150 0.000 0.983 190 V HN 1.038 nan 8.190 nan 0.000 0.445 191 S N 5.790 121.442 115.700 -0.080 0.000 2.430 191 S HA 0.524 4.994 4.470 0.000 0.000 0.289 191 S C -0.336 174.232 174.600 -0.054 0.000 1.143 191 S CA -0.572 57.599 58.200 -0.049 0.000 1.067 191 S CB -0.026 63.156 63.200 -0.031 0.000 0.964 191 S HN 0.534 nan 8.310 nan 0.000 0.485 192 I N 4.761 125.329 120.570 -0.005 0.000 2.269 192 I HA 0.178 4.348 4.170 0.000 0.000 0.293 192 I C 0.207 176.346 176.117 0.036 0.000 1.106 192 I CA -0.478 60.819 61.300 -0.006 0.000 1.248 192 I CB 0.501 38.510 38.000 0.015 0.000 1.444 192 I HN 0.552 nan 8.210 nan 0.000 0.497 193 D N 7.386 127.813 120.400 0.044 0.000 2.336 193 D HA 0.100 4.740 4.640 0.000 0.000 0.249 193 D C 0.833 177.187 176.300 0.091 0.000 1.213 193 D CA -0.203 53.871 54.000 0.123 0.000 0.870 193 D CB 1.094 42.027 40.800 0.222 0.000 1.076 193 D HN 0.352 nan 8.370 nan 0.000 0.483 194 M N 3.326 122.969 119.600 0.071 0.000 2.618 194 M HA 0.034 4.514 4.480 0.000 0.000 0.240 194 M C 1.505 177.841 176.300 0.061 0.000 1.123 194 M CA 0.404 55.736 55.300 0.054 0.000 1.060 194 M CB -0.379 32.231 32.600 0.017 0.000 1.535 194 M HN 0.338 nan 8.290 nan 0.000 0.507 195 R N -0.117 120.432 120.500 0.082 0.000 2.276 195 R HA 0.021 4.362 4.340 0.000 0.000 0.203 195 R C 1.782 178.137 176.300 0.091 0.000 1.017 195 R CA 0.459 56.598 56.100 0.066 0.000 1.010 195 R CB 0.029 30.373 30.300 0.073 0.000 0.900 195 R HN 0.380 nan 8.270 nan 0.000 0.469 196 R N -0.146 120.437 120.500 0.139 0.000 2.275 196 R HA 0.123 4.464 4.340 0.000 0.000 0.199 196 R C 0.408 176.764 176.300 0.094 0.000 0.989 196 R CA 0.452 56.639 56.100 0.144 0.000 1.016 196 R CB 0.212 30.654 30.300 0.237 0.000 0.918 196 R HN 0.090 nan 8.270 nan 0.000 0.473 197 M N 1.850 121.500 119.600 0.084 0.000 2.852 197 M HA 0.104 4.585 4.480 0.000 0.000 0.321 197 M C -0.175 176.130 176.300 0.008 0.000 1.337 197 M CA 0.174 55.508 55.300 0.057 0.000 1.406 197 M CB 0.233 32.876 32.600 0.072 0.000 1.152 197 M HN 0.169 nan 8.290 nan 0.000 0.508 198 N N 0.222 118.919 118.700 -0.005 0.000 2.466 198 N HA 0.202 4.942 4.740 0.000 0.000 0.272 198 N C -0.940 174.547 175.510 -0.039 0.000 1.455 198 N CA -0.689 52.340 53.050 -0.034 0.000 0.875 198 N CB 0.802 39.272 38.487 -0.028 0.000 1.372 198 N HN 0.277 nan 8.380 nan 0.000 0.492 199 K N 0.831 121.211 120.400 -0.034 0.000 2.182 199 K HA 0.349 4.670 4.320 0.000 0.000 0.262 199 K C -0.571 175.996 176.600 -0.056 0.000 0.957 199 K CA -0.832 55.435 56.287 -0.034 0.000 0.842 199 K CB 2.910 35.399 32.500 -0.018 0.000 1.099 199 K HN -0.079 nan 8.250 nan 0.000 0.438 200 V N 5.660 125.541 119.914 -0.056 0.000 2.446 200 V HA -0.011 4.109 4.120 0.000 0.000 0.276 200 V C 1.351 177.402 176.094 -0.072 0.000 1.030 200 V CA 0.198 62.448 62.300 -0.084 0.000 1.033 200 V CB 0.260 32.050 31.823 -0.055 0.000 0.993 200 V HN 0.734 nan 8.190 nan 0.000 0.477 201 L N 5.175 126.314 121.223 -0.139 0.000 2.162 201 L HA 0.182 4.523 4.340 0.000 0.000 0.205 201 L C 0.720 177.622 176.870 0.054 0.000 1.086 201 L CA 0.904 55.699 54.840 -0.075 0.000 0.778 201 L CB -0.030 41.959 42.059 -0.118 0.000 0.928 201 L HN 0.745 nan 8.230 nan 0.000 0.446 202 W N -2.598 118.707 121.300 0.008 0.000 3.059 202 W HA 0.629 5.289 4.660 0.000 0.000 0.329 202 W C -2.011 174.513 176.519 0.007 0.000 1.246 202 W CA -0.900 56.449 57.345 0.006 0.000 1.190 202 W CB 1.289 30.752 29.460 0.005 0.000 1.423 202 W HN -0.543 nan 8.180 nan 0.000 0.571 203 V N 1.900 122.073 119.914 0.432 0.000 2.525 203 V HA 0.164 4.284 4.120 0.000 0.000 0.299 203 V C -0.869 175.437 176.094 0.354 0.000 1.034 203 V CA -0.222 62.262 62.300 0.306 0.000 0.863 203 V CB 1.557 33.459 31.823 0.131 0.000 0.999 203 V HN 0.495 nan 8.190 nan 0.000 0.423 204 D N 3.672 124.313 120.400 0.401 0.000 2.396 204 D HA 0.284 4.925 4.640 0.000 0.000 0.225 204 D C 0.873 177.255 176.300 0.136 0.000 1.121 204 D CA -0.334 53.787 54.000 0.201 0.000 0.853 204 D CB 1.312 42.220 40.800 0.181 0.000 1.043 204 D HN 0.433 nan 8.370 nan 0.000 0.500 205 R N 2.683 123.233 120.500 0.084 0.000 2.275 205 R HA 0.126 4.466 4.340 0.000 0.000 0.199 205 R C 1.912 178.243 176.300 0.051 0.000 0.989 205 R CA 0.475 56.612 56.100 0.062 0.000 1.016 205 R CB 0.407 30.732 30.300 0.043 0.000 0.918 205 R HN 0.329 nan 8.270 nan 0.000 0.473 206 R N -0.100 120.425 120.500 0.041 0.000 2.062 206 R HA -0.016 4.324 4.340 0.000 0.000 0.226 206 R C 1.421 177.749 176.300 0.045 0.000 1.125 206 R CA 0.857 56.976 56.100 0.033 0.000 0.966 206 R CB 0.065 30.373 30.300 0.014 0.000 0.861 206 R HN 0.150 nan 8.270 nan 0.000 0.433 207 E N 0.297 120.531 120.200 0.057 0.000 2.418 207 E HA -0.024 4.327 4.350 0.000 0.000 0.197 207 E C 0.388 177.045 176.600 0.094 0.000 1.026 207 E CA 0.144 56.590 56.400 0.076 0.000 0.862 207 E CB 0.156 29.910 29.700 0.090 0.000 0.799 207 E HN 0.173 nan 8.360 nan 0.000 0.518 208 M N 1.173 120.831 119.600 0.096 0.000 2.212 208 M HA -0.158 4.322 4.480 0.000 0.000 0.193 208 M C -0.206 176.161 176.300 0.112 0.000 0.493 208 M CA 1.005 56.363 55.300 0.097 0.000 0.427 208 M CB -2.745 29.910 32.600 0.093 0.000 1.120 208 M HN 0.126 nan 8.290 nan 0.000 0.929 209 T N -2.037 112.610 114.554 0.154 0.000 2.906 209 T HA 0.937 5.287 4.350 0.000 0.000 0.295 209 T C -0.338 174.459 174.700 0.161 0.000 1.075 209 T CA -0.301 61.895 62.100 0.159 0.000 1.005 209 T CB 2.817 71.818 68.868 0.221 0.000 1.136 209 T HN 0.721 nan 8.240 nan 0.000 0.498 210 A N 0.467 123.279 122.820 -0.013 0.000 2.422 210 A HA 0.697 5.017 4.320 0.000 0.000 0.302 210 A C -0.287 176.986 177.584 -0.518 0.000 1.041 210 A CA -0.874 51.044 52.037 -0.199 0.000 0.708 210 A CB 1.199 20.137 19.000 -0.104 0.000 1.257 210 A HN 1.218 nan 8.150 nan 0.000 0.414 211 C N 3.640 122.271 119.300 -1.114 0.000 2.307 211 C HA 0.804 5.264 4.460 0.000 0.000 0.340 211 C C -0.486 174.164 174.990 -0.566 0.000 1.275 211 C CA -0.342 58.072 59.018 -1.005 0.000 1.811 211 C CB -1.648 25.083 27.740 -1.682 0.000 2.372 211 C HN 0.579 nan 8.230 nan 0.000 0.531 212 I N 5.959 126.337 120.570 -0.321 0.000 2.534 212 I HA 0.263 4.434 4.170 0.000 0.000 0.288 212 I C -0.408 175.631 176.117 -0.129 0.000 1.077 212 I CA -0.392 60.792 61.300 -0.193 0.000 1.051 212 I CB 1.782 39.697 38.000 -0.141 0.000 1.234 212 I HN 0.588 nan 8.210 nan 0.000 0.425 213 Q N 3.782 123.524 119.800 -0.097 0.000 2.271 213 Q HA 0.069 4.409 4.340 0.000 0.000 0.273 213 Q C 1.223 177.176 176.000 -0.078 0.000 1.051 213 Q CA -0.211 55.559 55.803 -0.054 0.000 0.901 213 Q CB 1.746 30.470 28.738 -0.023 0.000 1.174 213 Q HN 0.750 nan 8.270 nan 0.000 0.385 214 V N 0.595 120.465 119.914 -0.073 0.000 3.380 214 V HA 0.031 4.152 4.120 0.000 0.000 0.268 214 V C 1.376 177.379 176.094 -0.151 0.000 1.168 214 V CA 1.532 63.755 62.300 -0.127 0.000 1.156 214 V CB -0.433 31.318 31.823 -0.121 0.000 0.785 214 V HN 0.851 nan 8.190 nan 0.000 0.487 215 G N 0.110 108.853 108.800 -0.095 0.000 2.848 215 G HA2 0.078 4.039 3.960 0.000 0.000 0.208 215 G HA3 0.078 4.039 3.960 0.000 0.000 0.208 215 G C 0.684 175.508 174.900 -0.126 0.000 1.152 215 G CA 0.039 45.086 45.100 -0.087 0.000 0.789 215 G HN 0.568 nan 8.290 nan 0.000 0.531 216 I N 1.775 122.251 120.570 -0.158 0.000 2.648 216 I HA 0.115 4.285 4.170 0.000 0.000 0.284 216 I C 0.519 176.469 176.117 -0.277 0.000 1.153 216 I CA -0.423 60.771 61.300 -0.177 0.000 1.426 216 I CB 0.704 38.613 38.000 -0.152 0.000 1.381 216 I HN -0.027 nan 8.210 nan 0.000 0.571 217 M N 5.841 125.290 119.600 -0.251 0.000 2.255 217 M HA 0.182 4.662 4.480 0.000 0.000 0.336 217 M C 1.456 177.513 176.300 -0.404 0.000 1.135 217 M CA -0.010 55.091 55.300 -0.333 0.000 1.145 217 M CB 0.856 33.288 32.600 -0.281 0.000 1.473 217 M HN 0.799 nan 8.290 nan 0.000 0.462 218 G N 2.237 110.714 108.800 -0.538 0.000 2.553 218 G HA2 -0.194 3.767 3.960 0.000 0.000 0.218 218 G HA3 -0.194 3.767 3.960 0.000 0.000 0.218 218 G C -1.233 173.282 174.900 -0.643 0.000 1.195 218 G CA 0.961 45.639 45.100 -0.703 0.000 0.779 218 G HN 0.530 nan 8.290 nan 0.000 0.577 219 P HA 0.046 nan 4.420 nan 0.000 0.220 219 P C 1.482 178.738 177.300 -0.074 0.000 1.152 219 P CA 1.329 64.313 63.100 -0.193 0.000 0.812 219 P CB 0.153 31.715 31.700 -0.230 0.000 0.792 220 E N -0.014 120.100 120.200 -0.143 0.000 2.051 220 E HA -0.177 4.173 4.350 0.000 0.000 0.192 220 E C 1.799 178.376 176.600 -0.038 0.000 0.991 220 E CA 0.894 57.245 56.400 -0.082 0.000 0.799 220 E CB -1.262 28.375 29.700 -0.105 0.000 0.748 220 E HN -0.044 nan 8.360 nan 0.000 0.449 221 L N 1.087 122.282 121.223 -0.048 0.000 1.990 221 L HA -0.191 4.149 4.340 0.000 0.000 0.213 221 L C 1.972 178.890 176.870 0.080 0.000 1.072 221 L CA 2.086 56.931 54.840 0.008 0.000 0.755 221 L CB -0.777 41.294 42.059 0.021 0.000 0.889 221 L HN 0.120 nan 8.230 nan 0.000 0.432 222 E N -0.088 120.209 120.200 0.162 0.000 2.110 222 E HA -0.261 4.090 4.350 0.000 0.000 0.193 222 E C 2.178 178.855 176.600 0.129 0.000 0.988 222 E CA 1.309 57.819 56.400 0.183 0.000 0.804 222 E CB -0.266 29.613 29.700 0.299 0.000 0.745 222 E HN 0.605 nan 8.360 nan 0.000 0.458 223 K N 0.875 121.330 120.400 0.091 0.000 2.057 223 K HA -0.149 4.171 4.320 0.000 0.000 0.206 223 K C 2.079 178.730 176.600 0.085 0.000 1.050 223 K CA 1.242 57.571 56.287 0.070 0.000 0.935 223 K CB 0.049 32.567 32.500 0.030 0.000 0.715 223 K HN 0.049 nan 8.250 nan 0.000 0.439 224 Q N 0.426 120.258 119.800 0.054 0.000 2.119 224 Q HA -0.075 4.265 4.340 0.000 0.000 0.201 224 Q C 2.232 178.260 176.000 0.047 0.000 0.972 224 Q CA 1.212 57.040 55.803 0.042 0.000 0.847 224 Q CB 0.010 28.756 28.738 0.014 0.000 0.903 224 Q HN 0.339 nan 8.270 nan 0.000 0.433 225 L N -0.122 121.132 121.223 0.052 0.000 2.056 225 L HA -0.209 4.131 4.340 0.000 0.000 0.207 225 L C 2.638 179.534 176.870 0.043 0.000 1.078 225 L CA 1.126 55.986 54.840 0.033 0.000 0.749 225 L CB -0.709 41.357 42.059 0.013 0.000 0.901 225 L HN 0.414 nan 8.230 nan 0.000 0.433 226 H N 1.383 120.453 119.070 -0.000 0.000 2.387 226 H HA -0.175 4.381 4.556 0.000 0.000 0.299 226 H C 2.030 177.365 175.328 0.010 0.000 1.099 226 H CA 1.585 57.636 56.048 0.004 0.000 1.315 226 H CB 0.242 30.013 29.762 0.016 0.000 1.380 226 H HN 0.290 nan 8.280 nan 0.000 0.513 227 K N 0.001 120.448 120.400 0.077 0.000 2.218 227 K HA -0.131 4.189 4.320 0.000 0.000 0.205 227 K C 1.630 178.215 176.600 -0.026 0.000 1.046 227 K CA 1.068 57.374 56.287 0.032 0.000 0.933 227 K CB 0.094 32.626 32.500 0.054 0.000 0.728 227 K HN 0.444 nan 8.250 nan 0.000 0.454 228 Q N -0.682 119.100 119.800 -0.030 0.000 2.220 228 Q HA 0.089 4.430 4.340 0.000 0.000 0.205 228 Q C 0.598 176.565 176.000 -0.055 0.000 0.865 228 Q CA 0.392 56.180 55.803 -0.025 0.000 0.960 228 Q CB 1.476 30.219 28.738 0.009 0.000 1.097 228 Q HN 0.525 nan 8.270 nan 0.000 0.493 229 G N 1.052 109.776 108.800 -0.127 0.000 2.148 229 G HA2 -0.275 3.685 3.960 0.000 0.000 0.254 229 G HA3 -0.275 3.685 3.960 0.000 0.000 0.254 229 G C 0.320 175.157 174.900 -0.105 0.000 0.981 229 G CA 0.533 45.545 45.100 -0.146 0.000 0.670 229 G HN 0.361 nan 8.290 nan 0.000 0.528 230 V N -3.529 116.328 119.914 -0.094 0.000 3.113 230 V HA 0.985 5.105 4.120 0.000 0.000 0.316 230 V C 0.018 176.017 176.094 -0.157 0.000 1.125 230 V CA -0.158 62.075 62.300 -0.113 0.000 1.026 230 V CB 1.947 33.720 31.823 -0.083 0.000 1.080 230 V HN 1.111 nan 8.190 nan 0.000 0.444 231 S N -0.236 115.239 115.700 -0.374 0.000 2.588 231 S HA 0.659 5.130 4.470 0.000 0.000 0.275 231 S C -0.137 174.104 174.600 -0.598 0.000 1.130 231 S CA -0.216 57.721 58.200 -0.439 0.000 0.855 231 S CB 1.866 64.804 63.200 -0.436 0.000 1.116 231 S HN 1.110 nan 8.310 nan 0.000 0.472 232 L N 3.978 125.057 121.223 -0.241 0.000 2.189 232 L HA 0.522 4.863 4.340 0.000 0.000 0.199 232 L C 1.660 178.517 176.870 -0.022 0.000 1.074 232 L CA 2.300 57.098 54.840 -0.070 0.000 0.783 232 L CB -0.738 41.401 42.059 0.133 0.000 0.955 232 L HN 1.215 nan 8.230 nan 0.000 0.460 233 G N -1.427 107.367 108.800 -0.011 0.000 2.157 233 G HA2 -0.338 3.623 3.960 0.000 0.000 0.248 233 G HA3 -0.338 3.623 3.960 0.000 0.000 0.248 233 G C 0.064 175.047 174.900 0.138 0.000 0.979 233 G CA 0.405 45.485 45.100 -0.033 0.000 0.650 233 G HN 0.642 nan 8.290 nan 0.000 0.529 234 H N 0.795 119.867 119.070 0.005 0.000 2.668 234 H HA 0.565 5.121 4.556 0.000 0.000 0.303 234 H C -0.617 174.556 175.328 -0.258 0.000 1.074 234 H CA -0.043 55.926 56.048 -0.132 0.000 1.406 234 H CB 1.287 30.913 29.762 -0.227 0.000 1.442 234 H HN 0.104 nan 8.280 nan 0.000 0.482 235 D N 7.386 127.441 120.400 -0.576 0.000 2.552 235 D HA 0.208 4.848 4.640 0.000 0.000 0.285 235 D C -2.898 173.297 176.300 -0.176 0.000 1.206 235 D CA -2.024 51.768 54.000 -0.347 0.000 0.826 235 D CB 0.767 41.447 40.800 -0.200 0.000 1.179 235 D HN 0.329 nan 8.370 nan 0.000 0.508 236 P HA 0.178 nan 4.420 nan 0.000 0.272 236 P C 0.307 177.761 177.300 0.255 0.000 1.240 236 P CA -0.223 62.874 63.100 -0.006 0.000 0.791 236 P CB 1.083 32.708 31.700 -0.125 0.000 0.978 237 D N -0.484 120.075 120.400 0.265 0.000 2.350 237 D HA -0.086 4.554 4.640 0.000 0.000 0.216 237 D C 1.340 177.844 176.300 0.340 0.000 0.968 237 D CA 1.252 55.391 54.000 0.232 0.000 0.894 237 D CB -0.344 40.466 40.800 0.016 0.000 0.909 237 D HN 0.368 nan 8.370 nan 0.000 0.520 238 S N -0.692 115.211 115.700 0.338 0.000 2.597 238 S HA 0.034 4.504 4.470 0.000 0.000 0.224 238 S C 1.527 176.379 174.600 0.421 0.000 0.955 238 S CA -0.663 57.830 58.200 0.488 0.000 0.933 238 S CB -0.586 62.921 63.200 0.511 0.000 0.788 238 S HN 0.147 nan 8.310 nan 0.000 0.488 239 F N 3.199 123.221 119.950 0.120 0.000 2.111 239 F HA -0.224 4.303 4.527 0.000 0.000 0.300 239 F C 1.985 177.747 175.800 -0.063 0.000 1.088 239 F CA 2.094 60.115 58.000 0.035 0.000 1.243 239 F CB -0.358 38.553 39.000 -0.148 0.000 0.996 239 F HN 0.301 nan 8.300 nan 0.000 0.483 240 E N -1.480 118.482 120.200 -0.396 0.000 2.208 240 E HA -0.127 4.224 4.350 0.000 0.000 0.193 240 E C 0.558 176.467 176.600 -1.152 0.000 0.988 240 E CA 0.852 56.734 56.400 -0.863 0.000 0.828 240 E CB -0.166 29.036 29.700 -0.829 0.000 0.763 240 E HN 0.443 nan 8.360 nan 0.000 0.478 241 F N 0.190 120.047 119.950 -0.155 0.000 2.790 241 F HA 0.207 4.734 4.527 0.000 0.000 0.371 241 F C -0.034 175.684 175.800 -0.136 0.000 1.293 241 F CA -0.581 57.253 58.000 -0.276 0.000 1.205 241 F CB 0.813 39.404 39.000 -0.681 0.000 1.047 241 F HN -0.190 nan 8.300 nan 0.000 0.510 242 S N -1.254 114.461 115.700 0.025 0.000 2.627 242 S HA 0.863 5.333 4.470 0.000 0.000 0.283 242 S C -0.337 174.139 174.600 -0.207 0.000 1.127 242 S CA -0.621 57.630 58.200 0.084 0.000 0.863 242 S CB 2.272 65.719 63.200 0.411 0.000 1.121 242 S HN 0.097 nan 8.310 nan 0.000 0.479 243 T N -1.059 113.243 114.554 -0.420 0.000 2.942 243 T HA 0.559 4.909 4.350 0.000 0.000 0.289 243 T C 0.894 174.844 174.700 -1.251 0.000 1.044 243 T CA -0.771 60.913 62.100 -0.693 0.000 1.023 243 T CB 1.150 69.801 68.868 -0.362 0.000 1.123 243 T HN 0.670 nan 8.240 nan 0.000 0.512 244 L N 2.004 122.565 121.223 -1.104 0.000 2.043 244 L HA 0.153 4.493 4.340 0.000 0.000 0.212 244 L C 2.406 179.036 176.870 -0.400 0.000 1.075 244 L CA 2.683 57.018 54.840 -0.842 0.000 0.752 244 L CB -1.378 40.422 42.059 -0.430 0.000 0.891 244 L HN 0.969 nan 8.230 nan 0.000 0.432 245 G N -1.282 107.333 108.800 -0.309 0.000 2.422 245 G HA2 -0.148 3.813 3.960 0.000 0.000 0.218 245 G HA3 -0.148 3.813 3.960 0.000 0.000 0.218 245 G C 1.503 176.328 174.900 -0.125 0.000 1.140 245 G CA 0.512 45.500 45.100 -0.187 0.000 0.775 245 G HN 0.619 nan 8.290 nan 0.000 0.545 246 G N 0.215 108.930 108.800 -0.142 0.000 2.418 246 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 246 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 246 G C 1.552 176.550 174.900 0.165 0.000 1.158 246 G CA 0.933 46.031 45.100 -0.004 0.000 0.771 246 G HN 0.380 nan 8.290 nan 0.000 0.545 247 W N 0.784 122.112 121.300 0.046 0.000 2.358 247 W HA 0.113 4.773 4.660 0.000 0.000 0.303 247 W C 2.489 178.996 176.519 -0.020 0.000 1.208 247 W CA 0.200 57.588 57.345 0.071 0.000 1.274 247 W CB -1.255 28.271 29.460 0.109 0.000 1.138 247 W HN 0.168 nan 8.180 nan 0.000 0.515 248 L N 0.084 121.379 121.223 0.121 0.000 2.044 248 L HA -0.089 4.251 4.340 0.000 0.000 0.205 248 L C 2.595 179.431 176.870 -0.058 0.000 1.075 248 L CA 1.467 56.277 54.840 -0.050 0.000 0.747 248 L CB -1.253 40.662 42.059 -0.241 0.000 0.903 248 L HN -0.127 nan 8.230 nan 0.000 0.435 249 A N -0.482 122.315 122.820 -0.039 0.000 2.119 249 A HA -0.122 4.199 4.320 0.000 0.000 0.217 249 A C 2.149 179.762 177.584 0.049 0.000 1.153 249 A CA 1.792 53.823 52.037 -0.009 0.000 0.692 249 A CB -0.634 18.362 19.000 -0.007 0.000 0.799 249 A HN 0.530 nan 8.150 nan 0.000 0.458 250 T N -6.920 107.687 114.554 0.089 0.000 2.985 250 T HA 0.144 4.494 4.350 0.000 0.000 0.254 250 T C 0.600 175.363 174.700 0.106 0.000 1.021 250 T CA 0.455 62.620 62.100 0.109 0.000 0.957 250 T CB -0.887 68.073 68.868 0.153 0.000 1.047 250 T HN 0.631 nan 8.240 nan 0.000 0.511 251 C N 3.784 123.144 119.300 0.102 0.000 4.167 251 C HA -0.123 4.337 4.460 0.000 0.000 0.302 251 C C 1.118 176.175 174.990 0.113 0.000 1.384 251 C CA 0.228 59.298 59.018 0.088 0.000 2.041 251 C CB -3.296 24.486 27.740 0.069 0.000 1.303 251 C HN 0.982 nan 8.230 nan 0.000 0.718 252 S N 0.793 116.600 115.700 0.179 0.000 2.576 252 S HA 0.469 4.939 4.470 0.000 0.000 0.272 252 S C 0.376 175.093 174.600 0.195 0.000 1.352 252 S CA 0.266 58.584 58.200 0.198 0.000 1.021 252 S CB 1.123 64.476 63.200 0.255 0.000 0.887 252 S HN 1.580 nan 8.310 nan 0.000 0.542 253 S N 1.087 116.848 115.700 0.101 0.000 2.585 253 S HA 0.756 5.227 4.470 0.000 0.000 0.277 253 S C 0.178 174.694 174.600 -0.140 0.000 1.241 253 S CA -0.385 57.826 58.200 0.018 0.000 1.041 253 S CB 0.881 64.045 63.200 -0.059 0.000 0.987 253 S HN 1.299 nan 8.310 nan 0.000 0.512 254 G N -0.002 108.690 108.800 -0.179 0.000 2.533 254 G HA2 0.544 4.505 3.960 0.000 0.000 0.304 254 G HA3 0.544 4.505 3.960 0.000 0.000 0.304 254 G C -0.165 174.576 174.900 -0.264 0.000 1.263 254 G CA -0.749 44.113 45.100 -0.396 0.000 0.964 254 G HN 0.862 nan 8.290 nan 0.000 0.479 255 H N -0.078 118.968 119.070 -0.040 0.000 2.586 255 H HA 0.122 4.679 4.556 0.000 0.000 0.273 255 H C 0.716 176.010 175.328 -0.056 0.000 0.997 255 H CA 0.384 56.383 56.048 -0.082 0.000 1.177 255 H CB 1.316 30.955 29.762 -0.204 0.000 1.471 255 H HN 0.498 nan 8.280 nan 0.000 0.538 256 Q N 0.542 120.386 119.800 0.074 0.000 2.175 256 Q HA 0.061 4.401 4.340 0.000 0.000 0.225 256 Q C 1.566 177.605 176.000 0.064 0.000 0.837 256 Q CA -0.129 55.721 55.803 0.077 0.000 1.032 256 Q CB 0.795 29.667 28.738 0.222 0.000 1.137 256 Q HN 0.270 nan 8.270 nan 0.000 0.483 257 S N -0.326 115.421 115.700 0.078 0.000 2.453 257 S HA -0.144 4.326 4.470 0.000 0.000 0.231 257 S C 1.235 175.845 174.600 0.018 0.000 1.005 257 S CA 0.857 59.107 58.200 0.084 0.000 0.949 257 S CB 0.054 63.303 63.200 0.082 0.000 0.774 257 S HN 0.274 nan 8.310 nan 0.000 0.510 258 D N 1.996 122.383 120.400 -0.021 0.000 2.144 258 D HA -0.084 4.556 4.640 0.000 0.000 0.199 258 D C 1.883 178.104 176.300 -0.132 0.000 0.984 258 D CA 1.427 55.392 54.000 -0.059 0.000 0.834 258 D CB -0.113 40.643 40.800 -0.072 0.000 0.955 258 D HN 0.511 nan 8.370 nan 0.000 0.465 259 K N -0.226 120.015 120.400 -0.264 0.000 2.078 259 K HA -0.063 4.257 4.320 0.000 0.000 0.203 259 K C 1.535 177.867 176.600 -0.447 0.000 1.043 259 K CA 0.855 56.848 56.287 -0.491 0.000 0.960 259 K CB -0.195 31.775 32.500 -0.883 0.000 0.761 259 K HN 0.036 nan 8.250 nan 0.000 0.448 260 Y N 0.190 120.472 120.300 -0.029 0.000 2.462 260 Y HA 0.371 4.922 4.550 0.000 0.000 0.261 260 Y C 0.854 176.783 175.900 0.049 0.000 1.146 260 Y CA 0.011 58.110 58.100 -0.003 0.000 1.283 260 Y CB 0.359 38.838 38.460 0.032 0.000 1.090 260 Y HN 0.297 nan 8.280 nan 0.000 0.526 261 G N 0.461 109.343 108.800 0.138 0.000 2.795 261 G HA2 -0.200 3.760 3.960 0.000 0.000 0.664 261 G HA3 -0.200 3.760 3.960 0.000 0.000 0.664 261 G C -0.992 173.984 174.900 0.126 0.000 1.381 261 G CA -0.765 44.403 45.100 0.113 0.000 0.853 261 G HN 0.059 nan 8.290 nan 0.000 0.545 262 D N -0.892 119.560 120.400 0.087 0.000 2.358 262 D HA 0.327 4.968 4.640 0.000 0.000 0.244 262 D C 1.771 178.086 176.300 0.025 0.000 1.163 262 D CA -0.114 53.927 54.000 0.068 0.000 0.945 262 D CB 1.309 42.138 40.800 0.049 0.000 1.152 262 D HN 0.408 nan 8.370 nan 0.000 0.451 263 I N 1.114 121.631 120.570 -0.088 0.000 2.264 263 I HA -0.267 3.903 4.170 0.000 0.000 0.248 263 I C 2.180 178.279 176.117 -0.029 0.000 1.111 263 I CA 1.489 62.667 61.300 -0.203 0.000 1.382 263 I CB -0.169 37.572 38.000 -0.431 0.000 1.060 263 I HN 0.394 nan 8.210 nan 0.000 0.418 264 E N -0.305 119.912 120.200 0.027 0.000 2.150 264 E HA -0.244 4.107 4.350 0.000 0.000 0.193 264 E C 1.309 177.968 176.600 0.098 0.000 0.985 264 E CA 1.473 57.922 56.400 0.083 0.000 0.814 264 E CB -0.720 29.075 29.700 0.158 0.000 0.752 264 E HN 0.522 nan 8.360 nan 0.000 0.466 265 D N 0.905 121.361 120.400 0.094 0.000 2.183 265 D HA -0.043 4.597 4.640 0.000 0.000 0.203 265 D C 2.069 178.425 176.300 0.093 0.000 0.969 265 D CA 1.028 55.086 54.000 0.097 0.000 0.842 265 D CB -0.190 40.666 40.800 0.092 0.000 0.957 265 D HN 0.287 nan 8.370 nan 0.000 0.484 266 M N 0.514 120.166 119.600 0.086 0.000 2.349 266 M HA 0.039 4.519 4.480 0.000 0.000 0.266 266 M C 0.925 177.281 176.300 0.093 0.000 1.076 266 M CA 0.299 55.657 55.300 0.096 0.000 1.126 266 M CB 0.205 32.860 32.600 0.091 0.000 1.392 266 M HN -0.184 nan 8.290 nan 0.000 0.440 267 A N 0.861 123.738 122.820 0.094 0.000 2.444 267 A HA 0.311 4.631 4.320 0.000 0.000 0.287 267 A C 1.139 178.790 177.584 0.112 0.000 1.195 267 A CA -0.316 51.800 52.037 0.132 0.000 0.858 267 A CB -0.037 19.075 19.000 0.186 0.000 1.117 267 A HN 0.151 nan 8.150 nan 0.000 0.521 268 V N 2.600 122.573 119.914 0.098 0.000 2.302 268 V HA 0.016 4.136 4.120 0.000 0.000 0.243 268 V C 1.321 177.430 176.094 0.024 0.000 1.036 268 V CA 2.038 64.377 62.300 0.065 0.000 1.020 268 V CB -0.671 31.197 31.823 0.075 0.000 0.657 268 V HN 1.075 nan 8.190 nan 0.000 0.453 269 S N -0.380 115.342 115.700 0.037 0.000 2.615 269 S HA 0.777 5.248 4.470 0.000 0.000 0.269 269 S C -1.143 173.477 174.600 0.033 0.000 1.161 269 S CA -0.748 57.396 58.200 -0.093 0.000 0.817 269 S CB 2.428 65.585 63.200 -0.071 0.000 1.131 269 S HN 0.522 nan 8.310 nan 0.000 0.467 270 F N -1.965 117.989 119.950 0.006 0.000 2.741 270 F HA 0.767 5.294 4.527 0.000 0.000 0.311 270 F C -1.204 174.605 175.800 0.015 0.000 1.149 270 F CA -1.329 56.671 58.000 0.001 0.000 0.930 270 F CB 0.961 39.961 39.000 0.000 0.000 1.312 270 F HN 0.708 nan 8.300 nan 0.000 0.450 271 R N 0.416 121.093 120.500 0.296 0.000 2.407 271 R HA 0.752 5.093 4.340 0.000 0.000 0.303 271 R C -1.289 175.207 176.300 0.327 0.000 0.981 271 R CA -0.915 55.315 56.100 0.216 0.000 0.905 271 R CB 1.991 32.359 30.300 0.113 0.000 1.099 271 R HN 0.764 nan 8.270 nan 0.000 0.459 272 T N 1.897 116.611 114.554 0.267 0.000 2.847 272 T HA 0.219 4.569 4.350 0.000 0.000 0.291 272 T C -0.368 174.422 174.700 0.150 0.000 0.998 272 T CA -0.647 61.590 62.100 0.229 0.000 0.967 272 T CB 1.645 70.664 68.868 0.252 0.000 0.954 272 T HN 0.168 nan 8.240 nan 0.000 0.441 273 V N 4.755 124.732 119.914 0.105 0.000 2.408 273 V HA 0.505 4.625 4.120 0.000 0.000 0.267 273 V C 0.932 177.041 176.094 0.025 0.000 1.047 273 V CA -0.462 61.859 62.300 0.035 0.000 0.937 273 V CB 0.693 32.491 31.823 -0.042 0.000 0.999 273 V HN 1.066 nan 8.190 nan 0.000 0.472 274 T N 2.916 117.474 114.554 0.007 0.000 2.950 274 T HA 0.492 4.842 4.350 0.000 0.000 0.288 274 T C -1.985 172.677 174.700 -0.063 0.000 1.035 274 T CA -2.256 59.836 62.100 -0.013 0.000 1.028 274 T CB 2.195 71.055 68.868 -0.013 0.000 1.109 274 T HN 0.330 nan 8.240 nan 0.000 0.514 275 P HA -0.026 nan 4.420 nan 0.000 0.220 275 P C 1.055 178.100 177.300 -0.424 0.000 1.144 275 P CA 1.143 64.106 63.100 -0.228 0.000 0.800 275 P CB -0.136 31.453 31.700 -0.186 0.000 0.772 276 T N -5.223 109.179 114.554 -0.254 0.000 3.129 276 T HA 0.578 4.928 4.350 0.000 0.000 0.267 276 T C 0.635 175.265 174.700 -0.118 0.000 1.018 276 T CA -0.050 61.924 62.100 -0.210 0.000 0.903 276 T CB 0.152 68.929 68.868 -0.152 0.000 1.067 276 T HN 0.238 nan 8.240 nan 0.000 0.549 277 G N 0.458 109.203 108.800 -0.092 0.000 2.334 277 G HA2 0.238 4.198 3.960 0.000 0.000 0.566 277 G HA3 0.238 4.198 3.960 0.000 0.000 0.566 277 G C -0.849 174.039 174.900 -0.020 0.000 1.413 277 G CA -0.961 44.109 45.100 -0.050 0.000 0.993 277 G HN 0.200 nan 8.290 nan 0.000 0.642 278 T N 1.161 115.721 114.554 0.010 0.000 2.832 278 T HA 0.523 4.874 4.350 0.000 0.000 0.296 278 T C 0.652 175.373 174.700 0.035 0.000 0.968 278 T CA 0.057 62.191 62.100 0.057 0.000 1.107 278 T CB 0.581 69.529 68.868 0.134 0.000 0.916 278 T HN 0.487 nan 8.240 nan 0.000 0.517 279 L N 4.196 125.441 121.223 0.038 0.000 2.272 279 L HA 0.417 4.757 4.340 0.000 0.000 0.289 279 L C 0.509 177.378 176.870 -0.002 0.000 1.032 279 L CA -0.679 54.160 54.840 -0.002 0.000 0.810 279 L CB 0.842 42.897 42.059 -0.007 0.000 1.205 279 L HN 0.487 nan 8.230 nan 0.000 0.422 280 E N 4.649 124.828 120.200 -0.034 0.000 2.202 280 E HA 0.644 4.994 4.350 0.000 0.000 0.272 280 E C -0.842 175.707 176.600 -0.086 0.000 0.951 280 E CA -0.666 55.707 56.400 -0.044 0.000 0.813 280 E CB 3.038 32.722 29.700 -0.026 0.000 1.151 280 E HN 0.416 nan 8.360 nan 0.000 0.398 281 L N 1.555 122.707 121.223 -0.118 0.000 2.341 281 L HA 0.538 4.878 4.340 0.000 0.000 0.267 281 L C 0.578 177.405 176.870 -0.072 0.000 1.009 281 L CA -0.909 53.851 54.840 -0.133 0.000 0.819 281 L CB 1.827 43.708 42.059 -0.295 0.000 1.323 281 L HN 0.218 nan 8.230 nan 0.000 0.425 290 G N -0.227 108.566 108.800 -0.012 0.000 2.990 290 G HA2 0.550 4.510 3.960 0.000 0.000 0.208 290 G HA3 0.550 4.510 3.960 0.000 0.000 0.208 290 G C -0.505 174.334 174.900 -0.102 0.000 1.334 290 G CA -0.533 44.550 45.100 -0.029 0.000 1.024 290 G HN 0.140 nan 8.290 nan 0.000 0.574 291 I N 1.278 121.718 120.570 -0.216 0.000 2.529 291 I HA 0.162 4.332 4.170 0.000 0.000 0.284 291 I C 0.052 175.836 176.117 -0.554 0.000 1.082 291 I CA -1.562 59.487 61.300 -0.418 0.000 1.406 291 I CB 0.850 38.460 38.000 -0.649 0.000 1.405 291 I HN 0.289 nan 8.210 nan 0.000 0.548 292 N N 5.572 124.093 118.700 -0.299 0.000 2.521 292 N HA 0.080 4.821 4.740 0.000 0.000 0.236 292 N C 0.430 175.879 175.510 -0.101 0.000 1.067 292 N CA 0.008 52.976 53.050 -0.137 0.000 0.939 292 N CB 0.092 38.624 38.487 0.075 0.000 1.201 292 N HN 0.358 nan 8.380 nan 0.000 0.511 293 Y N 2.280 122.598 120.300 0.030 0.000 2.509 293 Y HA -0.114 4.436 4.550 0.000 0.000 0.293 293 Y C 2.128 178.019 175.900 -0.016 0.000 1.133 293 Y CA 0.642 58.754 58.100 0.019 0.000 1.283 293 Y CB 0.176 38.630 38.460 -0.009 0.000 1.001 293 Y HN 0.564 nan 8.280 nan 0.000 0.555 294 K N -0.189 120.210 120.400 -0.002 0.000 2.160 294 K HA -0.250 4.071 4.320 0.000 0.000 0.206 294 K C 1.142 177.749 176.600 0.011 0.000 1.047 294 K CA 2.089 58.310 56.287 -0.111 0.000 0.930 294 K CB -0.583 31.757 32.500 -0.267 0.000 0.720 294 K HN 0.390 nan 8.250 nan 0.000 0.450 295 H N 0.426 119.576 119.070 0.132 0.000 2.559 295 H HA 0.084 4.640 4.556 0.000 0.000 0.273 295 H C 1.924 177.326 175.328 0.123 0.000 1.000 295 H CA 0.967 57.080 56.048 0.108 0.000 1.195 295 H CB 0.004 29.788 29.762 0.035 0.000 1.368 295 H HN 0.304 nan 8.280 nan 0.000 0.592 296 I N 0.096 120.810 120.570 0.240 0.000 2.500 296 I HA -0.176 3.994 4.170 0.000 0.000 0.252 296 I C 1.777 178.028 176.117 0.223 0.000 1.142 296 I CA 0.615 62.051 61.300 0.226 0.000 1.451 296 I CB 0.190 38.335 38.000 0.242 0.000 1.093 296 I HN 0.127 nan 8.210 nan 0.000 0.430 297 I N 0.343 121.073 120.570 0.265 0.000 2.927 297 I HA 0.044 4.214 4.170 0.000 0.000 0.268 297 I C 1.209 177.431 176.117 0.175 0.000 1.153 297 I CA 0.459 61.920 61.300 0.267 0.000 1.459 297 I CB -0.589 37.671 38.000 0.434 0.000 1.149 297 I HN 0.016 nan 8.210 nan 0.000 0.443 298 L N 1.661 122.999 121.223 0.193 0.000 2.578 298 L HA 0.150 4.491 4.340 0.000 0.000 0.279 298 L C 1.415 178.337 176.870 0.088 0.000 1.227 298 L CA 0.960 55.847 54.840 0.078 0.000 0.900 298 L CB -0.249 41.873 42.059 0.106 0.000 1.144 298 L HN 0.575 nan 8.230 nan 0.000 0.496 299 G N 1.565 110.397 108.800 0.055 0.000 2.162 299 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 299 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 299 G C 0.870 175.810 174.900 0.066 0.000 0.976 299 G CA 0.602 45.739 45.100 0.063 0.000 0.655 299 G HN 0.774 nan 8.290 nan 0.000 0.533 300 S N -0.244 115.505 115.700 0.081 0.000 2.558 300 S HA 0.305 4.775 4.470 0.000 0.000 0.217 300 S C 0.898 175.556 174.600 0.096 0.000 0.975 300 S CA 1.023 59.291 58.200 0.114 0.000 0.912 300 S CB -0.121 63.173 63.200 0.156 0.000 0.776 300 S HN 0.896 nan 8.310 nan 0.000 0.526 301 E N 0.500 120.740 120.200 0.068 0.000 2.440 301 E HA -0.207 4.143 4.350 0.000 0.000 0.246 301 E C 0.791 177.430 176.600 0.065 0.000 1.165 301 E CA 0.255 56.692 56.400 0.062 0.000 0.726 301 E CB -2.075 27.659 29.700 0.057 0.000 1.271 301 E HN 0.978 nan 8.360 nan 0.000 0.397 302 G N -0.510 108.328 108.800 0.062 0.000 2.162 302 G HA2 -0.430 3.530 3.960 0.000 0.000 0.260 302 G HA3 -0.430 3.530 3.960 0.000 0.000 0.260 302 G C 0.801 175.748 174.900 0.079 0.000 0.976 302 G CA 1.355 46.490 45.100 0.060 0.000 0.655 302 G HN 0.738 nan 8.290 nan 0.000 0.533 303 T N -1.890 112.730 114.554 0.110 0.000 3.113 303 T HA 0.466 4.816 4.350 0.000 0.000 0.256 303 T C 1.653 176.429 174.700 0.125 0.000 1.131 303 T CA 1.112 63.297 62.100 0.143 0.000 1.074 303 T CB 0.047 69.055 68.868 0.234 0.000 0.944 303 T HN 0.491 nan 8.240 nan 0.000 0.516 304 L N 0.344 121.632 121.223 0.109 0.000 3.229 304 L HA 0.576 4.917 4.340 0.000 0.000 0.286 304 L C 0.972 177.884 176.870 0.069 0.000 1.239 304 L CA -0.331 54.558 54.840 0.080 0.000 1.035 304 L CB 0.429 42.548 42.059 0.099 0.000 1.408 304 L HN 0.572 nan 8.230 nan 0.000 0.593 305 G N 0.802 109.641 108.800 0.065 0.000 2.371 305 G HA2 -0.010 3.950 3.960 0.000 0.000 0.663 305 G HA3 -0.010 3.950 3.960 0.000 0.000 0.663 305 G C -1.226 173.709 174.900 0.057 0.000 1.311 305 G CA -1.017 44.117 45.100 0.057 0.000 0.985 305 G HN -0.112 nan 8.290 nan 0.000 0.566 306 I N 1.206 121.808 120.570 0.053 0.000 2.328 306 I HA 0.347 4.517 4.170 0.000 0.000 0.287 306 I C 0.949 177.102 176.117 0.061 0.000 1.012 306 I CA -0.609 60.718 61.300 0.044 0.000 1.195 306 I CB 0.717 38.739 38.000 0.038 0.000 1.350 306 I HN 0.421 nan 8.210 nan 0.000 0.464 307 I N 6.195 126.782 120.570 0.029 0.000 2.683 307 I HA -0.055 4.115 4.170 0.000 0.000 0.286 307 I C 1.614 177.762 176.117 0.052 0.000 1.175 307 I CA 0.422 61.737 61.300 0.026 0.000 1.429 307 I CB 0.604 38.510 38.000 -0.157 0.000 1.371 307 I HN 0.705 nan 8.210 nan 0.000 0.569 308 T N 1.403 116.033 114.554 0.128 0.000 3.085 308 T HA 0.251 4.601 4.350 0.000 0.000 0.241 308 T C 0.486 175.244 174.700 0.096 0.000 0.988 308 T CA -0.174 62.008 62.100 0.137 0.000 1.117 308 T CB 0.191 69.225 68.868 0.277 0.000 0.978 308 T HN 0.558 nan 8.240 nan 0.000 0.454 309 E N 0.558 120.822 120.200 0.107 0.000 2.266 309 E HA 0.718 5.068 4.350 0.000 0.000 0.268 309 E C -1.528 175.109 176.600 0.061 0.000 0.879 309 E CA -1.082 55.340 56.400 0.036 0.000 0.762 309 E CB 2.400 32.099 29.700 -0.002 0.000 1.199 309 E HN 0.530 nan 8.360 nan 0.000 0.422 310 A N 1.993 124.815 122.820 0.004 0.000 2.393 310 A HA 0.560 4.880 4.320 0.000 0.000 0.306 310 A C -0.869 176.693 177.584 -0.037 0.000 1.050 310 A CA -0.660 51.414 52.037 0.063 0.000 0.724 310 A CB 1.285 20.320 19.000 0.057 0.000 1.248 310 A HN 0.363 nan 8.150 nan 0.000 0.424 311 V N 4.210 124.124 119.914 -0.000 0.000 2.406 311 V HA 0.396 4.516 4.120 0.000 0.000 0.272 311 V C -0.160 175.943 176.094 0.014 0.000 1.043 311 V CA -0.091 62.174 62.300 -0.059 0.000 0.915 311 V CB 0.799 32.633 31.823 0.019 0.000 0.988 311 V HN 0.848 nan 8.190 nan 0.000 0.466 312 M N 3.932 123.523 119.600 -0.014 0.000 2.528 312 M HA 0.512 4.992 4.480 0.000 0.000 0.321 312 M C -0.435 175.895 176.300 0.050 0.000 1.153 312 M CA -1.559 53.763 55.300 0.036 0.000 0.951 312 M CB 1.614 34.236 32.600 0.036 0.000 1.705 312 M HN 0.360 nan 8.290 nan 0.000 0.451 313 K N 2.280 122.728 120.400 0.079 0.000 2.349 313 K HA 0.423 4.743 4.320 0.000 0.000 0.288 313 K C -0.769 175.885 176.600 0.089 0.000 1.058 313 K CA -0.199 56.145 56.287 0.096 0.000 0.953 313 K CB 0.086 32.654 32.500 0.114 0.000 0.997 313 K HN 0.575 nan 8.250 nan 0.000 0.477 314 V N 1.502 121.456 119.914 0.067 0.000 3.096 314 V HA 0.758 4.878 4.120 0.000 0.000 0.319 314 V C -0.788 175.337 176.094 0.051 0.000 1.103 314 V CA -0.750 61.546 62.300 -0.007 0.000 1.016 314 V CB 1.553 33.343 31.823 -0.055 0.000 1.090 314 V HN 0.991 nan 8.190 nan 0.000 0.449 315 H N 0.217 119.287 119.070 0.000 0.000 2.821 315 H HA 0.895 5.451 4.556 0.000 0.000 0.373 315 H C -0.137 175.203 175.328 0.021 0.000 1.165 315 H CA -0.366 55.700 56.048 0.030 0.000 1.154 315 H CB 1.270 31.069 29.762 0.062 0.000 1.765 315 H HN 1.128 nan 8.280 nan 0.000 0.549 316 A N 1.675 124.585 122.820 0.149 0.000 2.520 316 A HA 0.289 4.609 4.320 0.000 0.000 0.235 316 A C 0.161 177.830 177.584 0.141 0.000 1.065 316 A CA -0.434 51.658 52.037 0.092 0.000 0.764 316 A CB -0.087 18.972 19.000 0.099 0.000 1.002 316 A HN 0.596 nan 8.150 nan 0.000 0.502 317 V N 5.116 125.067 119.914 0.062 0.000 2.557 317 V HA 0.095 4.215 4.120 0.000 0.000 0.301 317 V C -1.520 174.668 176.094 0.158 0.000 1.026 317 V CA -0.558 61.806 62.300 0.107 0.000 1.137 317 V CB 0.166 32.021 31.823 0.052 0.000 0.917 317 V HN 0.863 nan 8.190 nan 0.000 0.484 318 P HA 0.073 nan 4.420 nan 0.000 0.268 318 P C 0.278 177.664 177.300 0.143 0.000 1.204 318 P CA -0.240 62.977 63.100 0.194 0.000 0.768 318 P CB 0.595 32.434 31.700 0.230 0.000 0.842 319 Q N 2.407 122.275 119.800 0.113 0.000 2.230 319 Q HA 0.098 4.439 4.340 0.000 0.000 0.202 319 Q C 0.356 176.412 176.000 0.093 0.000 0.963 319 Q CA 0.689 56.547 55.803 0.091 0.000 0.866 319 Q CB -0.024 28.756 28.738 0.070 0.000 0.931 319 Q HN 0.428 nan 8.270 nan 0.000 0.452 320 A N 0.791 123.672 122.820 0.101 0.000 2.330 320 A HA 0.635 4.955 4.320 0.000 0.000 0.313 320 A C -1.183 176.487 177.584 0.143 0.000 1.124 320 A CA -0.728 51.372 52.037 0.106 0.000 0.774 320 A CB 1.987 21.037 19.000 0.084 0.000 1.198 320 A HN 0.104 nan 8.150 nan 0.000 0.465 321 V N 3.043 123.054 119.914 0.162 0.000 2.447 321 V HA 0.419 4.539 4.120 0.000 0.000 0.292 321 V C -0.626 175.615 176.094 0.245 0.000 1.021 321 V CA -0.333 62.106 62.300 0.232 0.000 0.850 321 V CB 1.204 33.165 31.823 0.230 0.000 1.005 321 V HN 0.965 nan 8.190 nan 0.000 0.426 322 E N 4.175 124.535 120.200 0.266 0.000 2.241 322 E HA 0.564 4.914 4.350 0.000 0.000 0.263 322 E C -1.846 174.819 176.600 0.109 0.000 0.882 322 E CA -0.670 55.842 56.400 0.186 0.000 0.769 322 E CB 2.509 32.359 29.700 0.250 0.000 1.185 322 E HN 0.579 nan 8.360 nan 0.000 0.415 323 Y N 1.431 121.651 120.300 -0.134 0.000 2.393 323 Y HA 0.451 5.001 4.550 0.000 0.000 0.341 323 Y C -0.826 174.892 175.900 -0.302 0.000 0.988 323 Y CA -0.660 57.394 58.100 -0.077 0.000 1.078 323 Y CB 1.244 39.727 38.460 0.038 0.000 1.203 323 Y HN 0.448 nan 8.280 nan 0.000 0.453 324 Y N 0.217 120.510 120.300 -0.011 0.000 2.512 324 Y HA 0.675 5.225 4.550 0.000 0.000 0.348 324 Y C 0.393 175.871 175.900 -0.702 0.000 0.990 324 Y CA -1.425 56.561 58.100 -0.190 0.000 1.033 324 Y CB 2.328 40.854 38.460 0.111 0.000 1.259 324 Y HN 0.702 nan 8.280 nan 0.000 0.461 325 G N 1.633 109.944 108.800 -0.815 0.000 2.400 325 G HA2 0.692 4.652 3.960 0.000 0.000 0.333 325 G HA3 0.692 4.652 3.960 0.000 0.000 0.333 325 G C -1.740 172.670 174.900 -0.817 0.000 1.143 325 G CA -0.398 44.124 45.100 -0.963 0.000 0.914 325 G HN 0.365 nan 8.290 nan 0.000 0.480 326 F N -0.588 119.172 119.950 -0.317 0.000 2.613 326 F HA 0.601 5.128 4.527 0.000 0.000 0.314 326 F C -0.084 175.545 175.800 -0.284 0.000 1.075 326 F CA -0.737 57.046 58.000 -0.362 0.000 0.945 326 F CB 2.367 41.077 39.000 -0.484 0.000 1.310 326 F HN 0.187 nan 8.300 nan 0.000 0.467 327 L N 1.683 122.776 121.223 -0.217 0.000 2.342 327 L HA 0.636 4.976 4.340 0.000 0.000 0.271 327 L C -1.394 175.201 176.870 -0.457 0.000 1.008 327 L CA -0.702 54.005 54.840 -0.222 0.000 0.818 327 L CB 1.975 43.783 42.059 -0.418 0.000 1.296 327 L HN 0.433 nan 8.230 nan 0.000 0.427 328 F N 0.856 120.803 119.950 -0.004 0.000 2.551 328 F HA 0.433 4.960 4.527 0.000 0.000 0.316 328 F C -1.732 174.096 175.800 0.047 0.000 1.089 328 F CA -1.573 56.419 58.000 -0.012 0.000 0.915 328 F CB 1.562 40.572 39.000 0.016 0.000 1.186 328 F HN 0.256 nan 8.300 nan 0.000 0.456 329 P HA -0.035 nan 4.420 nan 0.000 0.218 329 P C 0.031 177.485 177.300 0.257 0.000 1.149 329 P CA 1.352 64.463 63.100 0.019 0.000 0.817 329 P CB 0.107 31.668 31.700 -0.233 0.000 0.785 330 T N -6.575 108.197 114.554 0.362 0.000 2.864 330 T HA 0.341 4.691 4.350 0.000 0.000 0.299 330 T C 0.309 175.157 174.700 0.247 0.000 1.166 330 T CA -0.731 61.571 62.100 0.336 0.000 1.007 330 T CB 0.533 69.595 68.868 0.323 0.000 1.219 330 T HN -0.200 nan 8.240 nan 0.000 0.506 331 F N 1.650 121.582 119.950 -0.031 0.000 2.161 331 F HA 0.054 4.581 4.527 0.000 0.000 0.300 331 F C 2.534 178.161 175.800 -0.288 0.000 1.089 331 F CA 1.996 59.827 58.000 -0.281 0.000 1.282 331 F CB -0.757 37.818 39.000 -0.709 0.000 1.010 331 F HN 0.820 nan 8.300 nan 0.000 0.485 332 A N -0.696 122.040 122.820 -0.141 0.000 1.902 332 A HA -0.224 4.096 4.320 0.000 0.000 0.217 332 A C 1.869 179.244 177.584 -0.347 0.000 1.181 332 A CA 1.969 53.849 52.037 -0.261 0.000 0.623 332 A CB -1.266 17.625 19.000 -0.181 0.000 0.818 332 A HN 0.590 nan 8.150 nan 0.000 0.443 333 H N -0.417 118.541 119.070 -0.186 0.000 2.387 333 H HA 0.051 4.607 4.556 0.000 0.000 0.299 333 H C 2.412 177.392 175.328 -0.580 0.000 1.090 333 H CA 1.539 57.466 56.048 -0.202 0.000 1.332 333 H CB -0.068 29.722 29.762 0.046 0.000 1.386 333 H HN 0.540 nan 8.280 nan 0.000 0.516 334 A N 0.241 122.593 122.820 -0.781 0.000 1.873 334 A HA -0.107 4.213 4.320 0.000 0.000 0.215 334 A C 2.545 179.594 177.584 -0.891 0.000 1.186 334 A CA 1.442 52.626 52.037 -1.422 0.000 0.616 334 A CB -0.761 17.609 19.000 -1.049 0.000 0.823 334 A HN 0.245 nan 8.150 nan 0.000 0.442 335 V N -0.383 119.076 119.914 -0.758 0.000 2.407 335 V HA -0.211 3.909 4.120 0.000 0.000 0.248 335 V C 2.806 178.615 176.094 -0.476 0.000 1.055 335 V CA 2.227 64.167 62.300 -0.600 0.000 1.049 335 V CB -0.665 30.789 31.823 -0.615 0.000 0.662 335 V HN 0.569 nan 8.190 nan 0.000 0.455 336 S N -0.276 115.161 115.700 -0.438 0.000 2.353 336 S HA -0.239 4.231 4.470 0.000 0.000 0.222 336 S C 2.228 176.642 174.600 -0.310 0.000 1.035 336 S CA 1.655 59.646 58.200 -0.348 0.000 1.025 336 S CB -0.471 62.574 63.200 -0.259 0.000 0.902 336 S HN 0.669 nan 8.310 nan 0.000 0.440 337 A N 1.185 123.815 122.820 -0.317 0.000 1.883 337 A HA -0.100 4.221 4.320 0.000 0.000 0.217 337 A C 2.052 179.488 177.584 -0.246 0.000 1.186 337 A CA 1.435 53.328 52.037 -0.240 0.000 0.624 337 A CB -0.858 18.014 19.000 -0.213 0.000 0.822 337 A HN 0.417 nan 8.150 nan 0.000 0.444 338 L N -0.112 120.927 121.223 -0.307 0.000 1.990 338 L HA -0.269 4.071 4.340 0.000 0.000 0.213 338 L C 2.717 179.474 176.870 -0.188 0.000 1.072 338 L CA 2.318 57.021 54.840 -0.228 0.000 0.755 338 L CB -1.059 40.866 42.059 -0.224 0.000 0.889 338 L HN 0.516 nan 8.230 nan 0.000 0.432 339 Q N -1.385 118.223 119.800 -0.320 0.000 2.020 339 Q HA -0.257 4.083 4.340 0.000 0.000 0.202 339 Q C 2.189 178.055 176.000 -0.222 0.000 0.982 339 Q CA 1.884 57.455 55.803 -0.386 0.000 0.838 339 Q CB -0.193 28.161 28.738 -0.639 0.000 0.899 339 Q HN 0.626 nan 8.270 nan 0.000 0.423 340 Q N 0.170 119.846 119.800 -0.207 0.000 2.124 340 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 340 Q C 2.092 178.024 176.000 -0.112 0.000 0.977 340 Q CA 1.049 56.767 55.803 -0.143 0.000 0.850 340 Q CB -0.125 28.535 28.738 -0.129 0.000 0.901 340 Q HN 0.416 nan 8.270 nan 0.000 0.429 341 I N 0.271 120.772 120.570 -0.115 0.000 2.179 341 I HA -0.297 3.874 4.170 0.000 0.000 0.242 341 I C 2.612 178.687 176.117 -0.070 0.000 1.088 341 I CA 1.169 62.414 61.300 -0.092 0.000 1.357 341 I CB -0.206 37.737 38.000 -0.095 0.000 1.051 341 I HN 0.115 nan 8.210 nan 0.000 0.409 342 R N 0.609 121.071 120.500 -0.063 0.000 2.096 342 R HA -0.145 4.195 4.340 0.000 0.000 0.235 342 R C 2.318 178.605 176.300 -0.023 0.000 1.127 342 R CA 1.808 57.891 56.100 -0.029 0.000 0.968 342 R CB -0.080 30.223 30.300 0.004 0.000 0.861 342 R HN 0.211 nan 8.270 nan 0.000 0.440 343 S N -0.184 115.492 115.700 -0.040 0.000 2.428 343 S HA -0.104 4.366 4.470 0.000 0.000 0.230 343 S C 1.770 176.349 174.600 -0.034 0.000 1.014 343 S CA 1.161 59.340 58.200 -0.034 0.000 0.957 343 S CB 0.035 63.204 63.200 -0.052 0.000 0.784 343 S HN 0.592 nan 8.310 nan 0.000 0.499 344 S N 0.931 116.602 115.700 -0.049 0.000 2.515 344 S HA -0.006 4.464 4.470 0.000 0.000 0.231 344 S C 0.590 175.167 174.600 -0.037 0.000 0.987 344 S CA 0.832 59.001 58.200 -0.052 0.000 0.936 344 S CB -0.441 62.709 63.200 -0.083 0.000 0.766 344 S HN 0.537 nan 8.310 nan 0.000 0.528 345 E N -0.998 119.187 120.200 -0.024 0.000 3.673 345 E HA -0.175 4.175 4.350 0.000 0.000 0.309 345 E C -0.245 176.358 176.600 0.004 0.000 0.819 345 E CA 0.791 57.191 56.400 -0.000 0.000 1.111 345 E CB -2.012 27.695 29.700 0.013 0.000 1.561 345 E HN 0.613 nan 8.360 nan 0.000 0.450 346 V N 1.437 121.323 119.914 -0.048 0.000 2.304 346 V HA 0.578 4.699 4.120 0.000 0.000 0.278 346 V C -0.109 175.992 176.094 0.012 0.000 1.018 346 V CA -0.594 61.643 62.300 -0.104 0.000 0.814 346 V CB 0.573 32.169 31.823 -0.377 0.000 1.021 346 V HN 0.262 nan 8.190 nan 0.000 0.440 347 I N 4.742 125.415 120.570 0.172 0.000 2.603 347 I HA 0.807 4.977 4.170 0.000 0.000 0.300 347 I C -2.523 173.666 176.117 0.120 0.000 1.017 347 I CA -2.645 58.710 61.300 0.092 0.000 1.098 347 I CB 1.952 39.962 38.000 0.017 0.000 1.279 347 I HN 0.323 nan 8.210 nan 0.000 0.437 348 P HA 0.189 nan 4.420 nan 0.000 0.272 348 P C 0.458 177.583 177.300 -0.292 0.000 1.240 348 P CA -0.269 62.646 63.100 -0.308 0.000 0.791 348 P CB 0.591 31.951 31.700 -0.566 0.000 0.978 349 T N -0.765 113.559 114.554 -0.382 0.000 2.812 349 T HA -0.012 4.339 4.350 0.000 0.000 0.264 349 T C 0.917 175.467 174.700 -0.251 0.000 1.042 349 T CA 1.405 63.320 62.100 -0.308 0.000 1.140 349 T CB -0.310 68.391 68.868 -0.277 0.000 0.870 349 T HN 0.515 nan 8.240 nan 0.000 0.445 350 M N 0.236 119.646 119.600 -0.317 0.000 2.386 350 M HA 0.696 5.176 4.480 0.000 0.000 0.293 350 M C -1.831 174.296 176.300 -0.288 0.000 1.120 350 M CA -0.887 54.284 55.300 -0.215 0.000 0.909 350 M CB 2.594 35.159 32.600 -0.058 0.000 1.661 350 M HN 0.089 nan 8.290 nan 0.000 0.452 351 I N 2.578 123.002 120.570 -0.244 0.000 2.686 351 I HA 0.720 4.891 4.170 0.000 0.000 0.295 351 I C -1.732 174.224 176.117 -0.267 0.000 1.114 351 I CA -0.602 60.549 61.300 -0.248 0.000 1.038 351 I CB 1.896 39.755 38.000 -0.235 0.000 1.238 351 I HN 1.019 nan 8.210 nan 0.000 0.420 352 R N 5.656 125.976 120.500 -0.300 0.000 2.604 352 R HA 0.736 5.076 4.340 0.000 0.000 0.281 352 R C -2.224 173.794 176.300 -0.470 0.000 1.020 352 R CA -0.563 55.274 56.100 -0.438 0.000 0.899 352 R CB 2.249 32.193 30.300 -0.593 0.000 1.205 352 R HN 0.471 nan 8.270 nan 0.000 0.450 353 V N 4.838 124.484 119.914 -0.448 0.000 2.448 353 V HA 0.428 4.549 4.120 0.000 0.000 0.295 353 V C -1.219 174.712 176.094 -0.273 0.000 1.025 353 V CA -0.672 61.448 62.300 -0.300 0.000 0.859 353 V CB 1.473 33.146 31.823 -0.250 0.000 0.988 353 V HN 0.640 nan 8.190 nan 0.000 0.431 354 Y N 3.361 123.717 120.300 0.093 0.000 2.328 354 Y HA 0.410 4.960 4.550 0.000 0.000 0.337 354 Y C 0.633 176.659 175.900 0.210 0.000 1.008 354 Y CA -1.291 56.893 58.100 0.140 0.000 1.129 354 Y CB 0.911 39.421 38.460 0.082 0.000 1.185 354 Y HN 0.811 nan 8.280 nan 0.000 0.476 355 D N 4.022 124.632 120.400 0.351 0.000 2.369 355 D HA 0.021 4.661 4.640 0.000 0.000 0.241 355 D C -2.092 174.413 176.300 0.341 0.000 1.271 355 D CA -1.869 52.291 54.000 0.266 0.000 0.942 355 D CB 0.689 41.536 40.800 0.079 0.000 1.129 355 D HN 0.219 nan 8.370 nan 0.000 0.476 356 P HA -0.123 nan 4.420 nan 0.000 0.215 356 P C 0.995 178.538 177.300 0.406 0.000 1.153 356 P CA 1.516 64.847 63.100 0.384 0.000 0.853 356 P CB 0.158 32.064 31.700 0.343 0.000 0.788 357 E N -0.530 119.881 120.200 0.353 0.000 2.077 357 E HA -0.195 4.155 4.350 0.000 0.000 0.193 357 E C 1.996 178.914 176.600 0.530 0.000 0.989 357 E CA 1.134 57.799 56.400 0.441 0.000 0.800 357 E CB -0.640 29.130 29.700 0.118 0.000 0.746 357 E HN 0.378 nan 8.360 nan 0.000 0.452 358 E N -0.642 119.779 120.200 0.368 0.000 2.216 358 E HA -0.092 4.258 4.350 0.000 0.000 0.192 358 E C 1.448 178.122 176.600 0.124 0.000 0.988 358 E CA 1.144 57.731 56.400 0.311 0.000 0.834 358 E CB 0.170 30.074 29.700 0.340 0.000 0.772 358 E HN 0.172 nan 8.360 nan 0.000 0.479 359 T N 0.833 115.520 114.554 0.221 0.000 2.674 359 T HA -0.194 4.156 4.350 0.000 0.000 0.265 359 T C 1.760 176.568 174.700 0.180 0.000 1.039 359 T CA 1.482 63.693 62.100 0.184 0.000 1.150 359 T CB -0.225 68.871 68.868 0.381 0.000 0.864 359 T HN 0.248 nan 8.240 nan 0.000 0.427 360 Q N 0.338 120.331 119.800 0.323 0.000 2.061 360 Q HA -0.077 4.263 4.340 0.000 0.000 0.204 360 Q C 2.377 178.292 176.000 -0.142 0.000 0.984 360 Q CA 1.217 57.200 55.803 0.300 0.000 0.846 360 Q CB -0.443 28.661 28.738 0.610 0.000 0.902 360 Q HN 0.330 nan 8.270 nan 0.000 0.421 361 L N 0.475 121.535 121.223 -0.271 0.000 2.042 361 L HA -0.213 4.127 4.340 0.000 0.000 0.210 361 L C 2.081 178.714 176.870 -0.395 0.000 1.076 361 L CA 1.859 56.319 54.840 -0.632 0.000 0.749 361 L CB -0.464 41.469 42.059 -0.208 0.000 0.893 361 L HN 0.026 nan 8.230 nan 0.000 0.432 362 S N -0.821 114.657 115.700 -0.369 0.000 2.399 362 S HA -0.110 4.360 4.470 0.000 0.000 0.231 362 S C 1.651 175.931 174.600 -0.532 0.000 1.022 362 S CA 1.610 59.495 58.200 -0.524 0.000 0.983 362 S CB -0.504 62.246 63.200 -0.751 0.000 0.803 362 S HN 0.465 nan 8.310 nan 0.000 0.480 363 F N 1.441 121.234 119.950 -0.262 0.000 2.270 363 F HA 0.254 4.781 4.527 0.000 0.000 0.295 363 F C 2.468 178.179 175.800 -0.149 0.000 1.087 363 F CA 0.354 58.215 58.000 -0.232 0.000 1.365 363 F CB -0.795 37.961 39.000 -0.408 0.000 1.056 363 F HN 0.140 nan 8.300 nan 0.000 0.506 364 A N -0.777 121.999 122.820 -0.072 0.000 2.131 364 A HA -0.226 4.095 4.320 0.000 0.000 0.220 364 A C 1.364 178.900 177.584 -0.081 0.000 1.158 364 A CA 0.692 52.655 52.037 -0.124 0.000 0.665 364 A CB -1.046 17.711 19.000 -0.405 0.000 0.795 364 A HN 0.583 nan 8.150 nan 0.000 0.460 365 W N 2.445 123.579 121.300 -0.277 0.000 1.705 365 W HA 0.341 5.001 4.660 0.000 0.000 0.361 365 W C -0.719 175.670 176.519 -0.216 0.000 0.690 365 W CA -0.620 56.577 57.345 -0.246 0.000 1.989 365 W CB -0.192 29.103 29.460 -0.275 0.000 1.903 365 W HN 0.336 nan 8.180 nan 0.000 0.364 366 K N 2.889 123.219 120.400 -0.115 0.000 2.354 366 K HA 0.367 4.687 4.320 0.000 0.000 0.257 366 K C -2.403 174.091 176.600 -0.177 0.000 1.062 366 K CA -1.665 54.563 56.287 -0.098 0.000 0.971 366 K CB 0.783 33.265 32.500 -0.030 0.000 1.305 366 K HN -0.064 nan 8.250 nan 0.000 0.449 367 P HA -0.059 nan 4.420 nan 0.000 0.266 367 P C 0.353 177.562 177.300 -0.153 0.000 1.215 367 P CA -0.057 62.911 63.100 -0.220 0.000 0.763 367 P CB 1.318 32.904 31.700 -0.190 0.000 0.806 368 S N 1.896 117.506 115.700 -0.149 0.000 2.515 368 S HA 0.005 4.476 4.470 0.000 0.000 0.231 368 S C 0.680 175.222 174.600 -0.097 0.000 0.987 368 S CA 0.605 58.739 58.200 -0.109 0.000 0.936 368 S CB -0.252 62.887 63.200 -0.102 0.000 0.766 368 S HN 0.288 nan 8.310 nan 0.000 0.528 369 K N 0.178 120.514 120.400 -0.108 0.000 2.395 369 K HA 0.723 5.044 4.320 0.000 0.000 0.247 369 K C 0.187 176.733 176.600 -0.091 0.000 0.973 369 K CA 0.441 56.673 56.287 -0.091 0.000 0.828 369 K CB 1.780 34.226 32.500 -0.090 0.000 1.272 369 K HN 0.330 nan 8.250 nan 0.000 0.439 378 A N 2.108 124.930 122.820 0.004 0.000 1.930 378 A HA 0.338 4.658 4.320 0.000 0.000 0.217 378 A C 2.161 179.785 177.584 0.067 0.000 1.175 378 A CA 1.608 53.657 52.037 0.021 0.000 0.627 378 A CB -0.708 18.290 19.000 -0.003 0.000 0.815 378 A HN 0.596 nan 8.150 nan 0.000 0.443 379 M N -0.941 118.713 119.600 0.089 0.000 2.435 379 M HA -0.006 4.474 4.480 0.000 0.000 0.265 379 M C 1.830 178.299 176.300 0.283 0.000 1.104 379 M CA 0.460 55.881 55.300 0.201 0.000 1.140 379 M CB 0.120 32.865 32.600 0.242 0.000 1.372 379 M HN 0.206 nan 8.290 nan 0.000 0.456 380 V N 0.898 120.960 119.914 0.247 0.000 2.407 380 V HA -0.291 3.829 4.120 0.000 0.000 0.248 380 V C 2.279 178.456 176.094 0.139 0.000 1.055 380 V CA 2.012 64.445 62.300 0.222 0.000 1.049 380 V CB -0.806 31.134 31.823 0.195 0.000 0.662 380 V HN 0.485 nan 8.190 nan 0.000 0.455 381 K N 0.578 121.049 120.400 0.118 0.000 2.057 381 K HA -0.188 4.132 4.320 0.000 0.000 0.207 381 K C 2.157 178.840 176.600 0.138 0.000 1.049 381 K CA 1.538 57.885 56.287 0.099 0.000 0.931 381 K CB -0.151 32.388 32.500 0.065 0.000 0.714 381 K HN 0.399 nan 8.250 nan 0.000 0.440 382 K N -0.612 119.892 120.400 0.172 0.000 2.148 382 K HA -0.183 4.138 4.320 0.000 0.000 0.204 382 K C 2.105 178.876 176.600 0.286 0.000 1.050 382 K CA 1.489 57.935 56.287 0.264 0.000 0.942 382 K CB -0.258 32.414 32.500 0.286 0.000 0.724 382 K HN 0.277 nan 8.250 nan 0.000 0.446 383 Y N 1.763 122.065 120.300 0.004 0.000 2.163 383 Y HA -0.156 4.395 4.550 0.000 0.000 0.288 383 Y C 1.864 177.730 175.900 -0.056 0.000 1.136 383 Y CA 1.190 59.184 58.100 -0.176 0.000 1.147 383 Y CB -0.115 37.811 38.460 -0.891 0.000 0.987 383 Y HN -0.108 nan 8.280 nan 0.000 0.509 384 L N -0.325 120.853 121.223 -0.077 0.000 2.042 384 L HA -0.313 4.027 4.340 0.000 0.000 0.210 384 L C 2.678 179.517 176.870 -0.052 0.000 1.076 384 L CA 1.862 56.638 54.840 -0.106 0.000 0.749 384 L CB -0.935 41.127 42.059 0.006 0.000 0.893 384 L HN 0.458 nan 8.230 nan 0.000 0.432 385 H N -0.870 118.178 119.070 -0.037 0.000 2.326 385 H HA -0.244 4.312 4.556 0.000 0.000 0.301 385 H C 2.279 177.581 175.328 -0.044 0.000 1.081 385 H CA 2.058 58.091 56.048 -0.024 0.000 1.334 385 H CB -0.048 29.730 29.762 0.028 0.000 1.385 385 H HN 0.323 nan 8.280 nan 0.000 0.504 386 Y N 2.033 122.244 120.300 -0.149 0.000 2.207 386 Y HA -0.202 4.349 4.550 0.000 0.000 0.287 386 Y C 2.561 178.373 175.900 -0.146 0.000 1.156 386 Y CA 1.960 59.927 58.100 -0.223 0.000 1.182 386 Y CB -0.236 38.091 38.460 -0.221 0.000 0.979 386 Y HN 0.297 nan 8.280 nan 0.000 0.521 387 I N -1.776 118.700 120.570 -0.156 0.000 3.550 387 I HA 0.031 4.202 4.170 0.000 0.000 0.295 387 I C 1.650 177.674 176.117 -0.155 0.000 1.291 387 I CA 0.633 61.837 61.300 -0.161 0.000 1.298 387 I CB -0.268 37.586 38.000 -0.243 0.000 1.026 387 I HN 0.092 nan 8.210 nan 0.000 0.491 388 R N 0.929 121.287 120.500 -0.236 0.000 2.140 388 R HA 0.080 4.420 4.340 0.000 0.000 0.213 388 R C 2.087 178.197 176.300 -0.315 0.000 1.059 388 R CA 1.234 57.187 56.100 -0.245 0.000 1.000 388 R CB -0.005 30.125 30.300 -0.285 0.000 0.910 388 R HN 0.454 nan 8.270 nan 0.000 0.455 389 S N -0.234 115.199 115.700 -0.445 0.000 2.470 389 S HA 0.154 4.624 4.470 0.000 0.000 0.222 389 S C 0.079 174.098 174.600 -0.969 0.000 1.024 389 S CA 0.365 58.145 58.200 -0.701 0.000 0.931 389 S CB 0.240 62.943 63.200 -0.829 0.000 0.791 389 S HN 0.011 nan 8.310 nan 0.000 0.513 390 F N 1.807 121.507 119.950 -0.417 0.000 2.556 390 F HA 0.403 4.930 4.527 0.000 0.000 0.314 390 F C -0.135 175.583 175.800 -0.138 0.000 1.106 390 F CA -1.653 56.163 58.000 -0.307 0.000 0.911 390 F CB 0.906 39.619 39.000 -0.477 0.000 1.190 390 F HN -0.156 nan 8.300 nan 0.000 0.448 391 D N 2.562 123.031 120.400 0.115 0.000 2.450 391 D HA -0.076 4.564 4.640 0.000 0.000 0.247 391 D C 0.963 177.357 176.300 0.156 0.000 1.162 391 D CA 0.155 54.215 54.000 0.100 0.000 0.879 391 D CB 0.557 41.377 40.800 0.035 0.000 1.163 391 D HN 0.499 nan 8.370 nan 0.000 0.472 392 F N 3.362 123.372 119.950 0.099 0.000 2.365 392 F HA 0.017 4.545 4.527 0.000 0.000 0.300 392 F C 1.749 177.690 175.800 0.235 0.000 1.090 392 F CA 0.514 58.609 58.000 0.159 0.000 1.408 392 F CB -0.246 38.828 39.000 0.123 0.000 1.060 392 F HN 0.228 nan 8.300 nan 0.000 0.534 393 K N 0.566 120.558 120.400 -0.680 0.000 2.360 393 K HA -0.134 4.186 4.320 0.000 0.000 0.201 393 K C 0.754 177.353 176.600 -0.002 0.000 1.046 393 K CA 1.744 57.777 56.287 -0.424 0.000 0.940 393 K CB -0.419 31.846 32.500 -0.392 0.000 0.748 393 K HN 0.517 nan 8.250 nan 0.000 0.465 394 N N -0.932 117.832 118.700 0.107 0.000 2.257 394 N HA 0.040 4.780 4.740 0.000 0.000 0.200 394 N C -0.816 174.876 175.510 0.304 0.000 1.163 394 N CA -0.237 52.946 53.050 0.222 0.000 0.891 394 N CB 1.155 39.766 38.487 0.206 0.000 1.067 394 N HN -0.189 nan 8.380 nan 0.000 0.497 395 V N 1.905 122.029 119.914 0.349 0.000 2.521 395 V HA 0.082 4.202 4.120 0.000 0.000 0.286 395 V C 0.011 176.376 176.094 0.453 0.000 1.034 395 V CA -0.222 62.336 62.300 0.430 0.000 1.045 395 V CB 0.242 32.374 31.823 0.515 0.000 0.974 395 V HN 0.262 nan 8.190 nan 0.000 0.480 396 C N 6.387 125.943 119.300 0.427 0.000 2.382 396 C HA 0.608 5.068 4.460 0.000 0.000 0.327 396 C C 0.070 175.322 174.990 0.436 0.000 1.250 396 C CA -0.855 58.418 59.018 0.424 0.000 1.707 396 C CB 0.938 28.901 27.740 0.371 0.000 2.272 396 C HN 0.796 nan 8.230 nan 0.000 0.506 397 L N 2.907 124.388 121.223 0.430 0.000 2.350 397 L HA 0.653 4.993 4.340 0.000 0.000 0.275 397 L C 0.178 177.265 176.870 0.362 0.000 1.099 397 L CA 0.833 55.904 54.840 0.385 0.000 0.808 397 L CB 1.313 43.582 42.059 0.350 0.000 1.149 397 L HN 0.725 nan 8.230 nan 0.000 0.442 398 S N 3.986 119.844 115.700 0.264 0.000 2.502 398 S HA 0.760 5.230 4.470 0.000 0.000 0.304 398 S C -0.918 173.667 174.600 -0.025 0.000 1.097 398 S CA -0.557 57.736 58.200 0.155 0.000 1.045 398 S CB 0.856 64.253 63.200 0.329 0.000 1.019 398 S HN 0.461 nan 8.310 nan 0.000 0.481 399 I N 5.408 125.906 120.570 -0.121 0.000 2.377 399 I HA 0.612 4.782 4.170 0.000 0.000 0.293 399 I C -0.275 175.741 176.117 -0.169 0.000 0.987 399 I CA -0.634 60.509 61.300 -0.263 0.000 1.185 399 I CB 0.798 38.696 38.000 -0.171 0.000 1.341 399 I HN 0.715 nan 8.210 nan 0.000 0.455 400 I N 3.952 124.431 120.570 -0.152 0.000 2.534 400 I HA 0.714 4.884 4.170 0.000 0.000 0.288 400 I C 0.385 176.227 176.117 -0.459 0.000 1.077 400 I CA -0.355 60.804 61.300 -0.234 0.000 1.051 400 I CB 2.205 40.173 38.000 -0.053 0.000 1.234 400 I HN 0.742 nan 8.210 nan 0.000 0.425 401 G N 5.001 113.278 108.800 -0.872 0.000 2.519 401 G HA2 0.827 4.787 3.960 0.000 0.000 0.307 401 G HA3 0.827 4.787 3.960 0.000 0.000 0.307 401 G C -1.565 172.593 174.900 -1.236 0.000 1.266 401 G CA -0.393 43.827 45.100 -1.466 0.000 0.970 401 G HN 0.325 nan 8.290 nan 0.000 0.481 402 F N -0.122 119.531 119.950 -0.495 0.000 2.561 402 F HA 0.535 5.063 4.527 0.000 0.000 0.313 402 F C 0.140 175.872 175.800 -0.114 0.000 1.126 402 F CA -0.714 57.151 58.000 -0.226 0.000 0.918 402 F CB 2.700 41.633 39.000 -0.113 0.000 1.199 402 F HN 0.355 nan 8.300 nan 0.000 0.444 403 E N 1.181 121.428 120.200 0.078 0.000 2.367 403 E HA 0.818 5.168 4.350 0.000 0.000 0.273 403 E C -0.281 176.347 176.600 0.047 0.000 0.903 403 E CA -1.212 55.258 56.400 0.116 0.000 0.764 403 E CB 3.012 32.825 29.700 0.189 0.000 1.252 403 E HN 0.888 nan 8.360 nan 0.000 0.446 404 G N 1.270 110.119 108.800 0.082 0.000 2.340 404 G HA2 0.033 3.993 3.960 0.000 0.000 0.282 404 G HA3 0.033 3.993 3.960 0.000 0.000 0.282 404 G C -3.067 171.872 174.900 0.064 0.000 1.312 404 G CA -1.131 44.001 45.100 0.053 0.000 0.942 404 G HN 0.317 nan 8.290 nan 0.000 0.495 405 P HA 0.112 nan 4.420 nan 0.000 0.265 405 P C 0.914 178.239 177.300 0.042 0.000 1.187 405 P CA 0.238 63.366 63.100 0.047 0.000 0.766 405 P CB 0.804 32.526 31.700 0.037 0.000 0.820 406 K N 3.634 124.059 120.400 0.041 0.000 2.059 406 K HA -0.261 4.060 4.320 0.000 0.000 0.212 406 K C 1.397 178.013 176.600 0.027 0.000 1.050 406 K CA 1.976 58.282 56.287 0.033 0.000 0.927 406 K CB -0.128 32.391 32.500 0.030 0.000 0.714 406 K HN 0.271 nan 8.250 nan 0.000 0.447 407 K N -0.007 120.412 120.400 0.031 0.000 2.097 407 K HA -0.104 4.216 4.320 0.000 0.000 0.206 407 K C 2.034 178.681 176.600 0.079 0.000 1.049 407 K CA 1.370 57.679 56.287 0.036 0.000 0.933 407 K CB 0.036 32.547 32.500 0.018 0.000 0.717 407 K HN 0.006 nan 8.250 nan 0.000 0.442 408 V N 0.460 120.424 119.914 0.083 0.000 2.302 408 V HA -0.197 3.923 4.120 0.000 0.000 0.243 408 V C 2.185 178.383 176.094 0.173 0.000 1.036 408 V CA 1.302 63.695 62.300 0.155 0.000 1.020 408 V CB -0.226 31.630 31.823 0.055 0.000 0.657 408 V HN 0.053 nan 8.190 nan 0.000 0.453 409 V N 0.566 120.504 119.914 0.041 0.000 2.252 409 V HA -0.338 3.782 4.120 0.000 0.000 0.249 409 V C 2.325 178.329 176.094 -0.150 0.000 1.056 409 V CA 2.476 64.755 62.300 -0.035 0.000 1.022 409 V CB -0.824 30.998 31.823 -0.001 0.000 0.641 409 V HN 0.564 nan 8.190 nan 0.000 0.445 410 D N -0.725 119.627 120.400 -0.080 0.000 2.104 410 D HA -0.197 4.443 4.640 0.000 0.000 0.194 410 D C 1.852 178.077 176.300 -0.126 0.000 0.994 410 D CA 1.464 55.388 54.000 -0.127 0.000 0.830 410 D CB -0.396 40.379 40.800 -0.042 0.000 0.959 410 D HN 0.464 nan 8.370 nan 0.000 0.452 411 F N 1.265 121.140 119.950 -0.126 0.000 2.102 411 F HA -0.190 4.338 4.527 0.000 0.000 0.298 411 F C 2.455 178.127 175.800 -0.214 0.000 1.105 411 F CA 1.657 59.575 58.000 -0.136 0.000 1.239 411 F CB -0.360 38.597 39.000 -0.073 0.000 0.991 411 F HN 0.095 nan 8.300 nan 0.000 0.474 412 H N -0.294 118.607 119.070 -0.281 0.000 2.321 412 H HA -0.146 4.410 4.556 0.000 0.000 0.300 412 H C 2.545 177.483 175.328 -0.649 0.000 1.087 412 H CA 1.615 57.446 56.048 -0.361 0.000 1.319 412 H CB -0.323 29.416 29.762 -0.038 0.000 1.379 412 H HN 0.220 nan 8.280 nan 0.000 0.501 413 R N 1.006 120.902 120.500 -1.007 0.000 2.080 413 R HA -0.140 4.201 4.340 0.000 0.000 0.236 413 R C 2.482 178.117 176.300 -1.109 0.000 1.137 413 R CA 2.265 57.404 56.100 -1.601 0.000 0.943 413 R CB -0.467 28.890 30.300 -1.571 0.000 0.846 413 R HN 0.453 nan 8.270 nan 0.000 0.431 414 T N -1.954 112.156 114.554 -0.739 0.000 2.833 414 T HA -0.099 4.251 4.350 0.000 0.000 0.269 414 T C 2.054 176.516 174.700 -0.397 0.000 1.054 414 T CA 1.614 63.425 62.100 -0.482 0.000 1.135 414 T CB -0.277 68.402 68.868 -0.315 0.000 0.869 414 T HN 0.233 nan 8.240 nan 0.000 0.466 415 S N 0.279 115.660 115.700 -0.532 0.000 2.357 415 S HA -0.025 4.445 4.470 0.000 0.000 0.221 415 S C 2.077 176.518 174.600 -0.265 0.000 1.031 415 S CA 1.031 58.951 58.200 -0.466 0.000 0.982 415 S CB -0.626 62.139 63.200 -0.724 0.000 0.853 415 S HN 0.398 nan 8.310 nan 0.000 0.458 416 V N 1.691 121.479 119.914 -0.209 0.000 2.358 416 V HA -0.076 4.044 4.120 0.000 0.000 0.246 416 V C 2.252 178.375 176.094 0.049 0.000 1.047 416 V CA 1.613 63.891 62.300 -0.038 0.000 1.035 416 V CB -0.909 31.002 31.823 0.147 0.000 0.658 416 V HN 0.460 nan 8.190 nan 0.000 0.452 417 F N 1.000 120.814 119.950 -0.227 0.000 2.161 417 F HA -0.180 4.347 4.527 0.000 0.000 0.300 417 F C 2.304 177.981 175.800 -0.206 0.000 1.089 417 F CA 1.647 59.498 58.000 -0.248 0.000 1.282 417 F CB -1.101 37.773 39.000 -0.211 0.000 1.010 417 F HN 0.355 nan 8.300 nan 0.000 0.485 418 D N 0.238 120.649 120.400 0.018 0.000 2.097 418 D HA -0.180 4.460 4.640 0.000 0.000 0.195 418 D C 2.221 178.486 176.300 -0.057 0.000 0.989 418 D CA 1.316 55.294 54.000 -0.036 0.000 0.827 418 D CB -0.222 40.538 40.800 -0.067 0.000 0.966 418 D HN 0.260 nan 8.370 nan 0.000 0.456 419 I N 0.166 120.692 120.570 -0.073 0.000 2.264 419 I HA -0.238 3.932 4.170 0.000 0.000 0.248 419 I C 2.264 178.336 176.117 -0.076 0.000 1.111 419 I CA 0.636 61.891 61.300 -0.075 0.000 1.382 419 I CB -0.228 37.720 38.000 -0.086 0.000 1.060 419 I HN 0.188 nan 8.210 nan 0.000 0.418 420 L N -0.256 120.891 121.223 -0.126 0.000 2.046 420 L HA -0.190 4.151 4.340 0.000 0.000 0.208 420 L C 2.695 179.472 176.870 -0.154 0.000 1.077 420 L CA 1.116 55.833 54.840 -0.205 0.000 0.747 420 L CB -0.591 41.116 42.059 -0.586 0.000 0.896 420 L HN 0.172 nan 8.230 nan 0.000 0.432 421 S N 0.010 115.634 115.700 -0.127 0.000 2.370 421 S HA -0.219 4.251 4.470 0.000 0.000 0.226 421 S C 1.907 176.493 174.600 -0.024 0.000 1.033 421 S CA 1.481 59.640 58.200 -0.068 0.000 1.011 421 S CB -0.171 63.003 63.200 -0.044 0.000 0.852 421 S HN 0.342 nan 8.310 nan 0.000 0.457 422 K N 1.266 121.655 120.400 -0.019 0.000 2.362 422 K HA 0.106 4.426 4.320 0.000 0.000 0.200 422 K C 0.764 177.387 176.600 0.038 0.000 1.046 422 K CA 0.667 56.955 56.287 0.003 0.000 0.952 422 K CB 0.020 32.513 32.500 -0.013 0.000 0.753 422 K HN 0.250 nan 8.250 nan 0.000 0.466 423 N N -0.076 118.662 118.700 0.063 0.000 2.275 423 N HA 0.147 4.887 4.740 0.000 0.000 0.236 423 N C -0.535 175.096 175.510 0.201 0.000 1.154 423 N CA 0.548 53.694 53.050 0.159 0.000 0.866 423 N CB 1.506 40.079 38.487 0.144 0.000 1.093 423 N HN 0.066 nan 8.380 nan 0.000 0.515 424 A N 0.126 122.981 122.820 0.058 0.000 2.905 424 A HA -0.215 4.105 4.320 0.000 0.000 0.260 424 A C 0.718 178.226 177.584 -0.127 0.000 1.398 424 A CA 0.816 52.825 52.037 -0.047 0.000 0.840 424 A CB -2.076 16.809 19.000 -0.191 0.000 1.059 424 A HN 0.461 nan 8.150 nan 0.000 0.647 425 A N -0.866 121.825 122.820 -0.215 0.000 2.462 425 A HA 0.550 4.871 4.320 0.000 0.000 0.243 425 A C -0.206 177.242 177.584 -0.226 0.000 1.076 425 A CA 0.625 52.279 52.037 -0.639 0.000 0.773 425 A CB 0.006 18.486 19.000 -0.867 0.000 1.010 425 A HN 1.627 nan 8.150 nan 0.000 0.493 426 F N 2.364 122.085 119.950 -0.382 0.000 2.426 426 F HA 0.587 5.115 4.527 0.000 0.000 0.348 426 F C 0.626 176.313 175.800 -0.188 0.000 1.124 426 F CA -0.704 57.159 58.000 -0.229 0.000 1.008 426 F CB 1.258 40.049 39.000 -0.347 0.000 1.139 426 F HN 0.648 nan 8.300 nan 0.000 0.452 427 G N 6.270 114.562 108.800 -0.847 0.000 2.370 427 G HA2 0.384 4.344 3.960 0.000 0.000 0.272 427 G HA3 0.384 4.344 3.960 0.000 0.000 0.272 427 G C 0.114 174.384 174.900 -1.050 0.000 1.208 427 G CA -0.533 43.949 45.100 -1.031 0.000 0.856 427 G HN 0.838 nan 8.290 nan 0.000 0.500 428 L N 1.993 122.758 121.223 -0.763 0.000 2.616 428 L HA 0.346 4.686 4.340 0.000 0.000 0.229 428 L C 1.470 178.255 176.870 -0.141 0.000 1.110 428 L CA 0.583 55.235 54.840 -0.314 0.000 0.884 428 L CB -0.485 41.565 42.059 -0.014 0.000 1.115 428 L HN 0.944 nan 8.230 nan 0.000 0.481 429 G N -0.021 108.648 108.800 -0.219 0.000 2.710 429 G HA2 -0.195 3.765 3.960 0.000 0.000 0.668 429 G HA3 -0.195 3.765 3.960 0.000 0.000 0.668 429 G C -0.623 174.374 174.900 0.162 0.000 1.320 429 G CA -0.321 44.786 45.100 0.011 0.000 0.860 429 G HN 0.028 nan 8.290 nan 0.000 0.538 430 S N -0.964 114.804 115.700 0.112 0.000 2.690 430 S HA 0.994 5.464 4.470 0.000 0.000 0.291 430 S C 0.285 174.935 174.600 0.085 0.000 1.138 430 S CA 0.893 59.057 58.200 -0.060 0.000 1.013 430 S CB 1.275 64.314 63.200 -0.268 0.000 1.053 430 S HN 2.407 nan 8.310 nan 0.000 0.539 431 A N 3.070 125.958 122.820 0.114 0.000 2.565 431 A HA 0.671 4.991 4.320 0.000 0.000 0.298 431 A C -3.274 174.316 177.584 0.010 0.000 1.062 431 A CA -1.102 50.938 52.037 0.005 0.000 0.723 431 A CB 1.459 20.349 19.000 -0.184 0.000 1.282 431 A HN 0.543 nan 8.150 nan 0.000 0.400 432 P HA 0.629 nan 4.420 nan 0.000 0.305 432 P C 0.812 178.107 177.300 -0.009 0.000 1.378 432 P CA 0.991 64.084 63.100 -0.012 0.000 0.926 432 P CB 1.693 33.379 31.700 -0.024 0.000 1.051 433 G N 3.550 112.365 108.800 0.025 0.000 2.561 433 G HA2 -0.308 3.652 3.960 0.000 0.000 0.289 433 G HA3 -0.308 3.652 3.960 0.000 0.000 0.289 433 G C 0.568 175.441 174.900 -0.046 0.000 1.169 433 G CA 0.252 45.362 45.100 0.017 0.000 0.980 433 G HN 0.577 nan 8.290 nan 0.000 0.550 434 K N 0.092 120.381 120.400 -0.184 0.000 2.402 434 K HA 0.243 4.563 4.320 0.000 0.000 0.204 434 K C 2.215 178.573 176.600 -0.404 0.000 1.056 434 K CA 0.830 56.823 56.287 -0.489 0.000 1.069 434 K CB 0.452 32.712 32.500 -0.401 0.000 0.888 434 K HN 0.494 nan 8.250 nan 0.000 0.546 435 T N -1.043 113.386 114.554 -0.208 0.000 3.085 435 T HA -0.082 4.268 4.350 0.000 0.000 0.263 435 T C 1.178 175.793 174.700 -0.142 0.000 1.127 435 T CA 0.487 62.485 62.100 -0.170 0.000 1.103 435 T CB -0.179 68.605 68.868 -0.140 0.000 0.921 435 T HN 0.352 nan 8.240 nan 0.000 0.510 436 W N 1.017 122.195 121.300 -0.203 0.000 2.364 436 W HA 0.006 4.666 4.660 0.000 0.000 0.281 436 W C 2.306 178.709 176.519 -0.194 0.000 1.219 436 W CA 0.655 57.909 57.345 -0.151 0.000 1.220 436 W CB 0.094 29.532 29.460 -0.036 0.000 1.127 436 W HN 0.370 nan 8.180 nan 0.000 0.556 437 A N -1.026 121.759 122.820 -0.059 0.000 2.390 437 A HA 0.123 4.443 4.320 0.000 0.000 0.232 437 A C 1.071 178.417 177.584 -0.397 0.000 1.233 437 A CA 0.076 51.997 52.037 -0.193 0.000 0.907 437 A CB -0.114 18.734 19.000 -0.254 0.000 0.967 437 A HN 0.296 nan 8.150 nan 0.000 0.512 438 E N 0.308 120.283 120.200 -0.374 0.000 2.465 438 E HA 0.004 4.354 4.350 0.000 0.000 0.195 438 E C 1.317 177.702 176.600 -0.358 0.000 1.028 438 E CA 0.104 56.194 56.400 -0.516 0.000 0.899 438 E CB 0.218 29.820 29.700 -0.164 0.000 1.032 438 E HN 0.724 nan 8.360 nan 0.000 0.468 439 K N 1.362 121.578 120.400 -0.306 0.000 2.361 439 K HA 0.004 4.325 4.320 0.000 0.000 0.196 439 K C 1.712 178.116 176.600 -0.327 0.000 1.039 439 K CA 0.115 56.240 56.287 -0.270 0.000 1.001 439 K CB 0.103 32.432 32.500 -0.284 0.000 0.795 439 K HN 0.021 nan 8.250 nan 0.000 0.495 440 R N 0.212 120.492 120.500 -0.366 0.000 2.193 440 R HA -0.100 4.241 4.340 0.000 0.000 0.229 440 R C 1.329 177.551 176.300 -0.131 0.000 1.110 440 R CA 1.097 57.005 56.100 -0.320 0.000 0.988 440 R CB -0.857 29.208 30.300 -0.393 0.000 0.871 440 R HN 0.322 nan 8.270 nan 0.000 0.458 441 Y N 1.346 121.626 120.300 -0.033 0.000 2.373 441 Y HA -0.075 4.475 4.550 0.000 0.000 0.293 441 Y C 1.403 177.427 175.900 0.205 0.000 1.129 441 Y CA 0.039 58.214 58.100 0.125 0.000 1.226 441 Y CB 0.107 38.699 38.460 0.220 0.000 1.000 441 Y HN 0.060 nan 8.280 nan 0.000 0.549 442 D N 0.125 120.666 120.400 0.234 0.000 2.347 442 D HA -0.056 4.585 4.640 0.000 0.000 0.215 442 D C 1.981 178.334 176.300 0.088 0.000 0.976 442 D CA 0.558 54.726 54.000 0.280 0.000 0.884 442 D CB -0.077 40.766 40.800 0.072 0.000 0.915 442 D HN 0.331 nan 8.370 nan 0.000 0.526 443 L N 0.840 121.983 121.223 -0.132 0.000 2.046 443 L HA -0.125 4.215 4.340 0.000 0.000 0.208 443 L C -0.511 176.278 176.870 -0.135 0.000 1.077 443 L CA 1.255 55.980 54.840 -0.191 0.000 0.747 443 L CB -1.488 40.456 42.059 -0.190 0.000 0.896 443 L HN 0.061 nan 8.230 nan 0.000 0.432 444 P HA -0.171 nan 4.420 nan 0.000 0.222 444 P C 1.122 178.288 177.300 -0.222 0.000 1.147 444 P CA 1.295 64.098 63.100 -0.495 0.000 0.790 444 P CB -0.076 30.767 31.700 -1.429 0.000 0.780 445 Y N -0.567 119.773 120.300 0.066 0.000 2.274 445 Y HA -0.124 4.426 4.550 0.000 0.000 0.290 445 Y C 2.261 178.305 175.900 0.239 0.000 1.145 445 Y CA 0.765 59.007 58.100 0.237 0.000 1.203 445 Y CB -0.944 37.702 38.460 0.311 0.000 0.984 445 Y HN -0.075 nan 8.280 nan 0.000 0.533 446 I N -0.371 120.387 120.570 0.313 0.000 2.439 446 I HA -0.240 3.930 4.170 0.000 0.000 0.251 446 I C 2.582 178.860 176.117 0.269 0.000 1.139 446 I CA 1.042 62.525 61.300 0.306 0.000 1.438 446 I CB -0.422 37.709 38.000 0.219 0.000 1.085 446 I HN 0.122 nan 8.210 nan 0.000 0.427 447 R N 1.495 122.092 120.500 0.162 0.000 2.083 447 R HA -0.213 4.127 4.340 0.000 0.000 0.237 447 R C 1.815 178.214 176.300 0.165 0.000 1.137 447 R CA 2.190 58.369 56.100 0.131 0.000 0.951 447 R CB -0.192 30.139 30.300 0.052 0.000 0.851 447 R HN 0.288 nan 8.270 nan 0.000 0.434 448 D N -0.045 120.467 120.400 0.186 0.000 2.104 448 D HA -0.203 4.437 4.640 0.000 0.000 0.194 448 D C 1.614 178.042 176.300 0.214 0.000 0.994 448 D CA 1.227 55.329 54.000 0.169 0.000 0.830 448 D CB -0.445 40.467 40.800 0.187 0.000 0.959 448 D HN 0.232 nan 8.370 nan 0.000 0.452 449 F N 1.501 121.565 119.950 0.190 0.000 2.069 449 F HA -0.181 4.347 4.527 0.000 0.000 0.298 449 F C 2.243 178.202 175.800 0.264 0.000 1.113 449 F CA 1.244 59.392 58.000 0.247 0.000 1.214 449 F CB -0.243 38.889 39.000 0.220 0.000 0.978 449 F HN -0.123 nan 8.300 nan 0.000 0.474 450 L N 0.001 121.410 121.223 0.309 0.000 1.990 450 L HA -0.304 4.036 4.340 0.000 0.000 0.213 450 L C 2.546 179.462 176.870 0.077 0.000 1.072 450 L CA 1.661 56.602 54.840 0.168 0.000 0.755 450 L CB -1.176 40.979 42.059 0.159 0.000 0.889 450 L HN 0.257 nan 8.230 nan 0.000 0.432 451 L N -0.327 120.944 121.223 0.080 0.000 2.129 451 L HA -0.265 4.075 4.340 0.000 0.000 0.212 451 L C 1.930 178.763 176.870 -0.061 0.000 1.087 451 L CA 1.126 55.988 54.840 0.036 0.000 0.757 451 L CB -0.620 41.458 42.059 0.032 0.000 0.896 451 L HN 0.331 nan 8.230 nan 0.000 0.434 452 D N -1.679 118.636 120.400 -0.142 0.000 2.363 452 D HA -0.049 4.592 4.640 0.000 0.000 0.220 452 D C 0.914 176.806 176.300 -0.680 0.000 0.994 452 D CA 0.897 54.671 54.000 -0.377 0.000 0.890 452 D CB 0.103 40.634 40.800 -0.448 0.000 0.906 452 D HN 0.409 nan 8.370 nan 0.000 0.530 453 H N -0.142 118.797 119.070 -0.219 0.000 2.676 453 H HA 0.146 4.702 4.556 0.000 0.000 0.238 453 H C -0.040 175.231 175.328 -0.095 0.000 1.276 453 H CA -0.285 55.643 56.048 -0.200 0.000 0.983 453 H CB 0.227 29.783 29.762 -0.344 0.000 2.000 453 H HN -0.099 nan 8.280 nan 0.000 0.584 454 N N 0.856 119.553 118.700 -0.005 0.000 2.776 454 N HA -0.167 4.573 4.740 0.000 0.000 0.250 454 N C -0.880 174.665 175.510 0.059 0.000 1.112 454 N CA 0.831 53.900 53.050 0.033 0.000 0.733 454 N CB -0.930 37.575 38.487 0.030 0.000 1.097 454 N HN 0.469 nan 8.380 nan 0.000 0.558 455 M N -0.221 119.417 119.600 0.064 0.000 2.658 455 M HA 0.647 5.128 4.480 0.000 0.000 0.295 455 M C -0.767 175.619 176.300 0.143 0.000 1.248 455 M CA -0.729 54.590 55.300 0.032 0.000 0.843 455 M CB 2.193 34.782 32.600 -0.020 0.000 1.749 455 M HN 0.235 nan 8.290 nan 0.000 0.464 456 W N 0.484 121.814 121.300 0.050 0.000 3.031 456 W HA 0.859 5.519 4.660 0.000 0.000 0.337 456 W C -2.471 174.076 176.519 0.047 0.000 1.187 456 W CA -1.134 56.237 57.345 0.043 0.000 1.166 456 W CB 0.718 30.205 29.460 0.045 0.000 1.437 456 W HN 0.579 nan 8.180 nan 0.000 0.551 457 V N 1.962 122.107 119.914 0.385 0.000 2.888 457 V HA 0.554 4.674 4.120 0.000 0.000 0.309 457 V C -1.731 174.486 176.094 0.204 0.000 1.114 457 V CA -0.063 62.354 62.300 0.195 0.000 0.940 457 V CB 2.026 33.895 31.823 0.076 0.000 1.021 457 V HN 0.742 nan 8.190 nan 0.000 0.426 458 D N 2.127 122.461 120.400 -0.109 0.000 2.636 458 D HA 0.779 5.420 4.640 0.000 0.000 0.275 458 D C -1.194 174.593 176.300 -0.855 0.000 1.130 458 D CA 0.281 54.038 54.000 -0.406 0.000 1.031 458 D CB 2.551 43.163 40.800 -0.314 0.000 1.451 458 D HN 0.904 nan 8.370 nan 0.000 0.505 459 V N -2.204 117.379 119.914 -0.551 0.000 3.007 459 V HA 1.017 5.138 4.120 0.000 0.000 0.311 459 V C -1.322 174.720 176.094 -0.087 0.000 1.120 459 V CA -0.854 61.221 62.300 -0.375 0.000 0.980 459 V CB 1.330 32.970 31.823 -0.305 0.000 1.033 459 V HN 0.755 nan 8.190 nan 0.000 0.429 460 A N 2.127 124.940 122.820 -0.012 0.000 2.398 460 A HA 0.837 5.158 4.320 0.000 0.000 0.301 460 A C -0.801 176.729 177.584 -0.090 0.000 1.041 460 A CA -0.495 51.578 52.037 0.061 0.000 0.711 460 A CB 1.708 20.837 19.000 0.215 0.000 1.240 460 A HN 1.082 nan 8.150 nan 0.000 0.420 461 E N 0.910 121.080 120.200 -0.051 0.000 2.171 461 E HA 0.647 4.997 4.350 0.000 0.000 0.271 461 E C -0.804 175.865 176.600 0.116 0.000 0.916 461 E CA -0.271 56.142 56.400 0.022 0.000 0.774 461 E CB 1.627 31.411 29.700 0.140 0.000 1.128 461 E HN 0.630 nan 8.360 nan 0.000 0.403 462 T N 1.943 116.580 114.554 0.139 0.000 2.916 462 T HA 0.384 4.734 4.350 0.000 0.000 0.305 462 T C -1.034 173.742 174.700 0.127 0.000 1.119 462 T CA -0.622 61.561 62.100 0.138 0.000 1.008 462 T CB 1.326 70.299 68.868 0.174 0.000 1.129 462 T HN 0.519 nan 8.240 nan 0.000 0.480 463 T N 0.653 115.267 114.554 0.100 0.000 2.837 463 T HA 0.750 5.100 4.350 0.000 0.000 0.285 463 T C -0.421 174.314 174.700 0.058 0.000 0.984 463 T CA -0.731 61.422 62.100 0.089 0.000 1.049 463 T CB 1.352 70.230 68.868 0.016 0.000 0.947 463 T HN 0.662 nan 8.240 nan 0.000 0.472 464 V N 2.608 122.547 119.914 0.042 0.000 2.891 464 V HA 0.626 4.746 4.120 0.000 0.000 0.304 464 V C -0.016 176.052 176.094 -0.044 0.000 1.171 464 V CA -0.535 61.781 62.300 0.026 0.000 0.943 464 V CB 2.392 34.258 31.823 0.071 0.000 1.037 464 V HN 1.407 nan 8.190 nan 0.000 0.427 465 S N 5.084 120.765 115.700 -0.032 0.000 2.579 465 S HA 0.206 4.676 4.470 0.000 0.000 0.275 465 S C 0.813 175.378 174.600 -0.058 0.000 1.345 465 S CA 0.270 58.429 58.200 -0.070 0.000 1.031 465 S CB 0.280 63.484 63.200 0.006 0.000 0.892 465 S HN 0.734 nan 8.310 nan 0.000 0.529 466 Y N 1.533 121.849 120.300 0.027 0.000 2.228 466 Y HA -0.225 4.325 4.550 0.000 0.000 0.285 466 Y C 2.738 178.649 175.900 0.018 0.000 1.178 466 Y CA 1.311 59.410 58.100 -0.001 0.000 1.202 466 Y CB -0.684 37.758 38.460 -0.030 0.000 0.974 466 Y HN 0.877 nan 8.280 nan 0.000 0.527 467 A N 0.319 123.244 122.820 0.174 0.000 1.930 467 A HA -0.172 4.149 4.320 0.000 0.000 0.217 467 A C 1.730 179.397 177.584 0.139 0.000 1.175 467 A CA 1.842 53.956 52.037 0.128 0.000 0.627 467 A CB -0.389 18.667 19.000 0.093 0.000 0.815 467 A HN 0.408 nan 8.150 nan 0.000 0.443 468 N N -0.699 118.090 118.700 0.149 0.000 2.299 468 N HA 0.058 4.798 4.740 0.000 0.000 0.187 468 N C 1.261 176.877 175.510 0.176 0.000 1.099 468 N CA 0.329 53.505 53.050 0.209 0.000 0.867 468 N CB 0.074 38.709 38.487 0.246 0.000 0.974 468 N HN 0.411 nan 8.380 nan 0.000 0.477 469 L N 1.420 122.735 121.223 0.153 0.000 1.976 469 L HA -0.133 4.207 4.340 0.000 0.000 0.209 469 L C 1.795 178.811 176.870 0.244 0.000 1.071 469 L CA 1.958 56.895 54.840 0.161 0.000 0.746 469 L CB -0.666 41.474 42.059 0.135 0.000 0.890 469 L HN 0.092 nan 8.230 nan 0.000 0.432 470 Q N -1.530 118.424 119.800 0.257 0.000 2.230 470 Q HA -0.155 4.186 4.340 0.000 0.000 0.202 470 Q C 2.148 178.362 176.000 0.356 0.000 0.963 470 Q CA 1.601 57.630 55.803 0.377 0.000 0.866 470 Q CB -0.242 28.660 28.738 0.273 0.000 0.931 470 Q HN 0.672 nan 8.270 nan 0.000 0.452 471 T N 0.836 115.517 114.554 0.212 0.000 2.812 471 T HA -0.091 4.259 4.350 0.000 0.000 0.264 471 T C 1.771 176.371 174.700 -0.167 0.000 1.042 471 T CA 0.722 62.902 62.100 0.133 0.000 1.140 471 T CB -0.025 68.996 68.868 0.255 0.000 0.870 471 T HN 0.220 nan 8.240 nan 0.000 0.445 472 L N -0.072 120.925 121.223 -0.378 0.000 2.072 472 L HA 0.165 4.505 4.340 0.000 0.000 0.205 472 L C 2.114 178.904 176.870 -0.133 0.000 1.079 472 L CA 1.904 56.303 54.840 -0.735 0.000 0.752 472 L CB -1.011 40.733 42.059 -0.525 0.000 0.906 472 L HN 0.562 nan 8.230 nan 0.000 0.436 473 W N 1.135 122.404 121.300 -0.052 0.000 2.333 473 W HA -0.248 4.413 4.660 0.000 0.000 0.316 473 W C 2.594 179.102 176.519 -0.018 0.000 1.215 473 W CA 2.564 59.931 57.345 0.037 0.000 1.278 473 W CB -0.267 29.136 29.460 -0.095 0.000 1.154 473 W HN 0.140 nan 8.180 nan 0.000 0.486 474 K N -0.139 120.106 120.400 -0.260 0.000 2.025 474 K HA -0.229 4.091 4.320 0.000 0.000 0.207 474 K C 1.916 178.316 176.600 -0.334 0.000 1.049 474 K CA 1.904 57.883 56.287 -0.513 0.000 0.933 474 K CB -0.695 31.712 32.500 -0.155 0.000 0.714 474 K HN 0.034 nan 8.250 nan 0.000 0.438 475 D N 0.177 120.455 120.400 -0.204 0.000 2.117 475 D HA -0.091 4.550 4.640 0.000 0.000 0.198 475 D C 1.676 177.874 176.300 -0.170 0.000 0.982 475 D CA 1.262 55.180 54.000 -0.137 0.000 0.828 475 D CB -0.035 40.736 40.800 -0.049 0.000 0.967 475 D HN 0.286 nan 8.370 nan 0.000 0.464 476 A N 0.614 123.285 122.820 -0.249 0.000 1.908 476 A HA -0.205 4.115 4.320 0.000 0.000 0.218 476 A C 2.202 179.616 177.584 -0.283 0.000 1.181 476 A CA 1.710 53.548 52.037 -0.333 0.000 0.627 476 A CB -0.391 18.234 19.000 -0.624 0.000 0.818 476 A HN 0.206 nan 8.150 nan 0.000 0.445 477 K N -0.659 119.571 120.400 -0.284 0.000 2.031 477 K HA -0.106 4.214 4.320 0.000 0.000 0.205 477 K C 2.416 178.948 176.600 -0.113 0.000 1.049 477 K CA 1.488 57.638 56.287 -0.228 0.000 0.939 477 K CB -0.201 32.056 32.500 -0.405 0.000 0.717 477 K HN 0.597 nan 8.250 nan 0.000 0.438 478 Q N -0.013 119.696 119.800 -0.152 0.000 2.061 478 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 478 Q C 2.119 178.107 176.000 -0.020 0.000 0.984 478 Q CA 1.896 57.651 55.803 -0.080 0.000 0.846 478 Q CB -0.291 28.391 28.738 -0.094 0.000 0.902 478 Q HN 0.318 nan 8.270 nan 0.000 0.421 479 T N 1.123 115.663 114.554 -0.023 0.000 2.684 479 T HA -0.182 4.168 4.350 0.000 0.000 0.267 479 T C 1.425 176.162 174.700 0.062 0.000 1.036 479 T CA 1.424 63.529 62.100 0.009 0.000 1.148 479 T CB -0.421 68.438 68.868 -0.015 0.000 0.863 479 T HN 0.287 nan 8.240 nan 0.000 0.436 480 F N 1.618 121.529 119.950 -0.065 0.000 2.146 480 F HA -0.055 4.472 4.527 0.000 0.000 0.298 480 F C 2.227 178.129 175.800 0.169 0.000 1.096 480 F CA 0.670 58.679 58.000 0.016 0.000 1.275 480 F CB -0.517 38.410 39.000 -0.121 0.000 1.008 480 F HN -0.111 nan 8.300 nan 0.000 0.480 481 V N 0.951 120.960 119.914 0.157 0.000 2.261 481 V HA -0.335 3.785 4.120 0.000 0.000 0.246 481 V C 2.518 178.636 176.094 0.039 0.000 1.047 481 V CA 2.412 64.762 62.300 0.083 0.000 1.015 481 V CB -0.746 31.131 31.823 0.089 0.000 0.642 481 V HN 0.299 nan 8.190 nan 0.000 0.446 482 K N -0.751 119.667 120.400 0.031 0.000 2.097 482 K HA -0.262 4.059 4.320 0.000 0.000 0.206 482 K C 2.181 178.772 176.600 -0.014 0.000 1.049 482 K CA 1.871 58.163 56.287 0.009 0.000 0.933 482 K CB -0.249 32.253 32.500 0.003 0.000 0.717 482 K HN 0.671 nan 8.250 nan 0.000 0.442 483 H N -1.328 117.669 119.070 -0.123 0.000 2.456 483 H HA -0.098 4.458 4.556 0.000 0.000 0.296 483 H C 1.196 176.298 175.328 -0.377 0.000 1.079 483 H CA 1.904 57.804 56.048 -0.246 0.000 1.322 483 H CB 0.141 29.718 29.762 -0.308 0.000 1.388 483 H HN 0.168 nan 8.280 nan 0.000 0.538 484 F N -0.370 119.482 119.950 -0.164 0.000 2.500 484 F HA 0.165 4.692 4.527 0.000 0.000 0.285 484 F C 2.435 178.161 175.800 -0.122 0.000 1.088 484 F CA 0.250 58.153 58.000 -0.162 0.000 1.432 484 F CB 0.055 38.930 39.000 -0.209 0.000 1.131 484 F HN -0.012 nan 8.300 nan 0.000 0.582 485 K N 0.447 120.889 120.400 0.070 0.000 2.097 485 K HA -0.191 4.129 4.320 0.000 0.000 0.206 485 K C 1.149 177.734 176.600 -0.026 0.000 1.049 485 K CA 1.757 58.059 56.287 0.024 0.000 0.933 485 K CB -0.166 32.347 32.500 0.021 0.000 0.717 485 K HN 0.096 nan 8.250 nan 0.000 0.442 486 D N 0.533 120.884 120.400 -0.080 0.000 2.371 486 D HA -0.070 4.570 4.640 0.000 0.000 0.221 486 D C 1.060 177.277 176.300 -0.138 0.000 0.986 486 D CA 0.860 54.793 54.000 -0.113 0.000 0.899 486 D CB 0.355 41.067 40.800 -0.147 0.000 0.902 486 D HN 0.417 nan 8.370 nan 0.000 0.530 487 Q N -1.139 118.574 119.800 -0.145 0.000 2.217 487 Q HA 0.262 4.603 4.340 0.000 0.000 0.217 487 Q C 0.840 176.817 176.000 -0.039 0.000 0.844 487 Q CA 0.240 55.969 55.803 -0.122 0.000 0.957 487 Q CB 1.525 30.149 28.738 -0.189 0.000 1.127 487 Q HN 0.149 nan 8.270 nan 0.000 0.503 488 G N 1.843 110.636 108.800 -0.011 0.000 2.149 488 G HA2 -0.239 3.722 3.960 0.000 0.000 0.235 488 G HA3 -0.239 3.722 3.960 0.000 0.000 0.235 488 G C -0.157 174.772 174.900 0.048 0.000 1.018 488 G CA -0.096 45.013 45.100 0.015 0.000 0.728 488 G HN 0.266 nan 8.290 nan 0.000 0.508 489 I N 0.680 121.303 120.570 0.088 0.000 2.509 489 I HA 0.441 4.611 4.170 0.000 0.000 0.293 489 I C -2.167 174.010 176.117 0.100 0.000 1.020 489 I CA -2.786 58.592 61.300 0.131 0.000 1.088 489 I CB 2.430 40.602 38.000 0.286 0.000 1.267 489 I HN -0.129 nan 8.210 nan 0.000 0.430 490 P HA 0.516 nan 4.420 nan 0.000 0.276 490 P C -1.261 176.000 177.300 -0.065 0.000 1.244 490 P CA -0.425 62.679 63.100 0.007 0.000 0.801 490 P CB 1.133 32.828 31.700 -0.008 0.000 1.006 491 A N 1.081 123.884 122.820 -0.028 0.000 2.582 491 A HA 0.608 4.928 4.320 0.000 0.000 0.297 491 A C -2.380 175.339 177.584 0.225 0.000 1.059 491 A CA -0.491 51.515 52.037 -0.052 0.000 0.705 491 A CB 0.717 19.504 19.000 -0.355 0.000 1.279 491 A HN 0.577 nan 8.150 nan 0.000 0.404 492 W N 1.960 123.326 121.300 0.110 0.000 3.032 492 W HA 0.794 5.454 4.660 0.000 0.000 0.335 492 W C -1.778 174.839 176.519 0.162 0.000 1.154 492 W CA -0.590 56.829 57.345 0.123 0.000 1.204 492 W CB 1.407 30.885 29.460 0.030 0.000 1.416 492 W HN 0.856 nan 8.180 nan 0.000 0.521 493 I N 7.137 127.367 120.570 -0.567 0.000 2.680 493 I HA 0.543 4.713 4.170 0.000 0.000 0.291 493 I C -0.871 174.748 176.117 -0.829 0.000 1.244 493 I CA -0.361 60.599 61.300 -0.567 0.000 1.042 493 I CB 0.742 38.530 38.000 -0.353 0.000 1.277 493 I HN 0.769 nan 8.210 nan 0.000 0.423 494 C N 4.957 123.860 119.300 -0.662 0.000 3.108 494 C HA 1.067 5.527 4.460 0.000 0.000 0.321 494 C C -0.364 174.618 174.990 -0.014 0.000 1.357 494 C CA -0.049 58.764 59.018 -0.343 0.000 1.562 494 C CB 1.010 28.541 27.740 -0.348 0.000 2.003 494 C HN 1.110 nan 8.230 nan 0.000 0.460 495 A N 0.645 123.506 122.820 0.069 0.000 2.594 495 A HA 0.929 5.250 4.320 0.000 0.000 0.295 495 A C -1.000 176.656 177.584 0.120 0.000 1.071 495 A CA -0.344 51.672 52.037 -0.034 0.000 0.685 495 A CB 1.269 20.103 19.000 -0.276 0.000 1.285 495 A HN 1.655 nan 8.150 nan 0.000 0.405 496 H N -0.169 118.921 119.070 0.034 0.000 2.928 496 H HA 0.722 5.278 4.556 0.000 0.000 0.371 496 H C -1.740 173.544 175.328 -0.073 0.000 1.186 496 H CA -1.035 55.000 56.048 -0.021 0.000 1.134 496 H CB 1.332 31.040 29.762 -0.090 0.000 1.824 496 H HN 0.491 nan 8.280 nan 0.000 0.554 497 I N 2.245 122.806 120.570 -0.016 0.000 2.321 497 I HA 0.067 4.237 4.170 0.000 0.000 0.291 497 I C 0.816 176.868 176.117 -0.108 0.000 0.998 497 I CA -0.340 60.908 61.300 -0.086 0.000 1.227 497 I CB 1.931 39.851 38.000 -0.134 0.000 1.368 497 I HN 0.738 nan 8.210 nan 0.000 0.466 498 S N 3.296 118.947 115.700 -0.082 0.000 2.524 498 S HA 0.244 4.714 4.470 0.000 0.000 0.222 498 S C 0.299 174.662 174.600 -0.395 0.000 1.040 498 S CA -0.066 58.029 58.200 -0.175 0.000 0.915 498 S CB 0.111 63.286 63.200 -0.042 0.000 0.831 498 S HN 0.665 nan 8.310 nan 0.000 0.492 499 H N 1.123 120.109 119.070 -0.141 0.000 2.894 499 H HA 0.608 5.164 4.556 0.000 0.000 0.367 499 H C -0.789 174.231 175.328 -0.513 0.000 1.144 499 H CA -0.370 55.487 56.048 -0.317 0.000 1.180 499 H CB 2.118 31.668 29.762 -0.354 0.000 1.758 499 H HN 0.278 nan 8.280 nan 0.000 0.541 500 T N -0.030 114.261 114.554 -0.438 0.000 2.887 500 T HA 0.630 4.981 4.350 0.000 0.000 0.288 500 T C -1.069 173.249 174.700 -0.637 0.000 1.021 500 T CA -0.707 61.110 62.100 -0.471 0.000 1.000 500 T CB 1.273 70.038 68.868 -0.171 0.000 1.034 500 T HN 0.437 nan 8.240 nan 0.000 0.467 501 Y N -0.234 120.038 120.300 -0.046 0.000 2.773 501 Y HA 0.457 5.007 4.550 0.000 0.000 0.323 501 Y C 2.204 178.101 175.900 -0.004 0.000 1.183 501 Y CA -1.294 56.782 58.100 -0.040 0.000 1.144 501 Y CB 0.691 39.105 38.460 -0.077 0.000 1.340 501 Y HN 0.643 nan 8.280 nan 0.000 0.531 502 T N -0.095 114.576 114.554 0.195 0.000 2.684 502 T HA -0.204 4.146 4.350 0.000 0.000 0.267 502 T C 1.091 175.899 174.700 0.181 0.000 1.036 502 T CA 2.172 64.358 62.100 0.143 0.000 1.148 502 T CB -0.286 68.638 68.868 0.093 0.000 0.863 502 T HN 0.488 nan 8.240 nan 0.000 0.436 503 N N 0.895 119.664 118.700 0.114 0.000 2.282 503 N HA 0.325 5.065 4.740 0.000 0.000 0.240 503 N C -0.060 175.339 175.510 -0.184 0.000 1.182 503 N CA -0.012 53.097 53.050 0.098 0.000 0.874 503 N CB 0.554 39.080 38.487 0.064 0.000 1.126 503 N HN 0.455 nan 8.380 nan 0.000 0.516 504 G N -1.142 107.371 108.800 -0.477 0.000 2.490 504 G HA2 0.485 4.445 3.960 0.000 0.000 0.308 504 G HA3 0.485 4.445 3.960 0.000 0.000 0.308 504 G C -1.746 172.811 174.900 -0.571 0.000 1.286 504 G CA -0.010 44.663 45.100 -0.712 0.000 0.825 504 G HN 0.438 nan 8.290 nan 0.000 0.479 505 V N -3.434 116.319 119.914 -0.267 0.000 3.114 505 V HA 0.732 4.852 4.120 0.000 0.000 0.308 505 V C -0.427 175.706 176.094 0.065 0.000 1.168 505 V CA -1.111 61.091 62.300 -0.164 0.000 1.015 505 V CB 1.186 32.900 31.823 -0.182 0.000 1.050 505 V HN 1.476 nan 8.190 nan 0.000 0.433 506 C N 4.159 123.500 119.300 0.068 0.000 2.373 506 C HA 0.754 5.214 4.460 0.000 0.000 0.354 506 C C -0.179 174.844 174.990 0.055 0.000 1.249 506 C CA -0.233 58.881 59.018 0.160 0.000 1.784 506 C CB -0.742 27.155 27.740 0.262 0.000 2.408 506 C HN 0.943 nan 8.230 nan 0.000 0.542 507 L N 7.305 128.549 121.223 0.035 0.000 2.296 507 L HA 0.508 4.848 4.340 0.000 0.000 0.286 507 L C -1.027 175.775 176.870 -0.114 0.000 1.023 507 L CA -0.240 54.545 54.840 -0.091 0.000 0.812 507 L CB 1.040 43.025 42.059 -0.123 0.000 1.223 507 L HN 0.741 nan 8.230 nan 0.000 0.421 508 Y N 5.100 125.132 120.300 -0.446 0.000 2.345 508 Y HA 0.542 5.093 4.550 0.000 0.000 0.331 508 Y C -1.191 174.447 175.900 -0.437 0.000 0.959 508 Y CA -0.558 57.285 58.100 -0.428 0.000 1.204 508 Y CB 0.897 38.906 38.460 -0.751 0.000 1.135 508 Y HN 0.528 nan 8.280 nan 0.000 0.477 509 F N 6.475 126.269 119.950 -0.259 0.000 2.404 509 F HA 0.533 5.061 4.527 0.000 0.000 0.339 509 F C -0.309 175.416 175.800 -0.126 0.000 1.105 509 F CA -0.558 57.380 58.000 -0.104 0.000 1.087 509 F CB 0.992 39.973 39.000 -0.032 0.000 1.143 509 F HN 0.245 nan 8.300 nan 0.000 0.491 510 I N 4.355 125.032 120.570 0.178 0.000 2.433 510 I HA 0.408 4.578 4.170 0.000 0.000 0.292 510 I C -1.112 175.041 176.117 0.059 0.000 1.001 510 I CA -0.754 60.591 61.300 0.075 0.000 1.119 510 I CB 1.318 39.454 38.000 0.228 0.000 1.289 510 I HN 0.387 nan 8.210 nan 0.000 0.438 511 F N 4.453 124.364 119.950 -0.066 0.000 2.561 511 F HA 0.952 5.479 4.527 0.000 0.000 0.313 511 F C -0.616 175.126 175.800 -0.096 0.000 1.126 511 F CA -0.957 56.880 58.000 -0.272 0.000 0.918 511 F CB 1.253 39.702 39.000 -0.917 0.000 1.199 511 F HN 0.408 nan 8.300 nan 0.000 0.444 512 A N 1.858 124.695 122.820 0.029 0.000 2.454 512 A HA 0.906 5.227 4.320 0.000 0.000 0.302 512 A C -0.903 176.328 177.584 -0.588 0.000 1.079 512 A CA -0.412 51.406 52.037 -0.364 0.000 0.731 512 A CB 1.897 20.867 19.000 -0.050 0.000 1.299 512 A HN 1.090 nan 8.150 nan 0.000 0.413 513 S N -0.216 114.753 115.700 -1.218 0.000 2.843 513 S HA 0.564 5.034 4.470 0.000 0.000 0.301 513 S C -1.379 172.827 174.600 -0.657 0.000 1.206 513 S CA -0.635 57.042 58.200 -0.871 0.000 0.875 513 S CB 1.006 63.632 63.200 -0.957 0.000 1.248 513 S HN 0.657 nan 8.310 nan 0.000 0.555 514 K N 1.473 121.718 120.400 -0.260 0.000 2.130 514 K HA 0.382 4.702 4.320 0.000 0.000 0.268 514 K C -0.459 176.260 176.600 0.198 0.000 0.983 514 K CA -0.590 55.675 56.287 -0.035 0.000 0.893 514 K CB 0.928 33.439 32.500 0.018 0.000 1.066 514 K HN 0.533 nan 8.250 nan 0.000 0.450 515 Q N 2.105 122.056 119.800 0.251 0.000 2.361 515 Q HA -0.055 4.286 4.340 0.000 0.000 0.276 515 Q C 0.439 176.569 176.000 0.217 0.000 1.022 515 Q CA -0.067 55.925 55.803 0.315 0.000 0.898 515 Q CB 0.418 29.279 28.738 0.206 0.000 1.246 515 Q HN 0.550 nan 8.270 nan 0.000 0.410 527 A N 1.506 124.405 122.820 0.132 0.000 1.970 527 A HA -0.028 4.293 4.320 0.000 0.000 0.216 527 A C 2.031 179.693 177.584 0.130 0.000 1.170 527 A CA 1.689 53.895 52.037 0.281 0.000 0.645 527 A CB -0.221 19.192 19.000 0.690 0.000 0.816 527 A HN 0.102 nan 8.150 nan 0.000 0.447 528 K N 0.587 121.057 120.400 0.116 0.000 2.001 528 K HA -0.132 4.188 4.320 0.000 0.000 0.208 528 K C 2.184 178.782 176.600 -0.003 0.000 1.048 528 K CA 1.710 58.051 56.287 0.091 0.000 0.932 528 K CB -0.202 32.355 32.500 0.095 0.000 0.715 528 K HN 0.309 nan 8.250 nan 0.000 0.437 529 K N 0.772 121.162 120.400 -0.016 0.000 2.044 529 K HA -0.210 4.110 4.320 0.000 0.000 0.210 529 K C 2.092 178.646 176.600 -0.077 0.000 1.049 529 K CA 1.762 58.022 56.287 -0.044 0.000 0.927 529 K CB -0.548 31.925 32.500 -0.045 0.000 0.713 529 K HN 0.215 nan 8.250 nan 0.000 0.443 530 L N 0.942 122.097 121.223 -0.114 0.000 2.042 530 L HA -0.177 4.163 4.340 0.000 0.000 0.210 530 L C 2.572 179.351 176.870 -0.152 0.000 1.076 530 L CA 1.485 56.228 54.840 -0.160 0.000 0.749 530 L CB -0.270 41.631 42.059 -0.263 0.000 0.893 530 L HN 0.212 nan 8.230 nan 0.000 0.432 531 M N -1.553 117.925 119.600 -0.204 0.000 2.200 531 M HA -0.126 4.354 4.480 0.000 0.000 0.265 531 M C 2.230 178.432 176.300 -0.163 0.000 1.066 531 M CA 1.754 56.873 55.300 -0.301 0.000 1.127 531 M CB -1.393 30.890 32.600 -0.528 0.000 1.379 531 M HN 0.255 nan 8.290 nan 0.000 0.420 532 T N 0.630 115.135 114.554 -0.082 0.000 2.737 532 T HA -0.134 4.216 4.350 0.000 0.000 0.265 532 T C 1.347 176.069 174.700 0.037 0.000 1.038 532 T CA 1.567 63.663 62.100 -0.007 0.000 1.144 532 T CB -0.287 68.580 68.868 -0.002 0.000 0.866 532 T HN 0.258 nan 8.240 nan 0.000 0.434 533 D N 0.894 121.298 120.400 0.005 0.000 2.104 533 D HA -0.042 4.599 4.640 0.000 0.000 0.194 533 D C 1.916 178.292 176.300 0.127 0.000 0.994 533 D CA 0.547 54.574 54.000 0.044 0.000 0.830 533 D CB -0.336 40.460 40.800 -0.007 0.000 0.959 533 D HN 0.197 nan 8.370 nan 0.000 0.452 534 I N 0.462 121.071 120.570 0.064 0.000 2.439 534 I HA -0.146 4.024 4.170 0.000 0.000 0.251 534 I C 1.987 178.211 176.117 0.178 0.000 1.139 534 I CA 0.655 62.021 61.300 0.110 0.000 1.438 534 I CB -0.144 37.859 38.000 0.006 0.000 1.085 534 I HN 0.015 nan 8.210 nan 0.000 0.427 535 I N 0.039 120.673 120.570 0.107 0.000 2.202 535 I HA -0.351 3.820 4.170 0.000 0.000 0.242 535 I C 2.454 178.697 176.117 0.210 0.000 1.091 535 I CA 1.374 62.758 61.300 0.140 0.000 1.368 535 I CB -0.413 37.645 38.000 0.097 0.000 1.058 535 I HN 0.130 nan 8.210 nan 0.000 0.410 536 F N 2.186 122.178 119.950 0.070 0.000 2.120 536 F HA -0.312 4.215 4.527 0.000 0.000 0.300 536 F C 2.344 178.179 175.800 0.059 0.000 1.095 536 F CA 1.929 59.963 58.000 0.056 0.000 1.249 536 F CB -0.258 38.758 39.000 0.025 0.000 0.995 536 F HN -0.127 nan 8.300 nan 0.000 0.480 537 K N -1.161 119.347 120.400 0.181 0.000 2.643 537 K HA -0.155 4.165 4.320 0.000 0.000 0.193 537 K C -0.325 176.155 176.600 -0.200 0.000 1.027 537 K CA 0.981 57.264 56.287 -0.006 0.000 1.033 537 K CB -0.529 32.028 32.500 0.095 0.000 0.827 537 K HN 0.514 nan 8.250 nan 0.000 0.500 538 Y N -1.236 119.006 120.300 -0.096 0.000 2.742 538 Y HA 0.231 4.781 4.550 0.000 0.000 0.248 538 Y C 1.033 176.880 175.900 -0.088 0.000 1.132 538 Y CA -0.106 57.957 58.100 -0.061 0.000 1.142 538 Y CB 1.407 39.874 38.460 0.012 0.000 1.222 538 Y HN 0.207 nan 8.280 nan 0.000 0.575 539 G N 0.174 108.910 108.800 -0.105 0.000 2.196 539 G HA2 -0.327 3.633 3.960 0.000 0.000 0.268 539 G HA3 -0.327 3.633 3.960 0.000 0.000 0.268 539 G C 0.917 175.799 174.900 -0.030 0.000 0.975 539 G CA 0.201 45.228 45.100 -0.122 0.000 0.648 539 G HN 0.768 nan 8.290 nan 0.000 0.538 540 G N 0.445 109.273 108.800 0.047 0.000 2.491 540 G HA2 0.539 4.499 3.960 0.000 0.000 0.238 540 G HA3 0.539 4.499 3.960 0.000 0.000 0.238 540 G C 0.809 175.752 174.900 0.072 0.000 1.277 540 G CA 1.089 46.237 45.100 0.080 0.000 0.851 540 G HN 1.624 nan 8.290 nan 0.000 0.573 563 G N 0.473 109.229 108.800 -0.073 0.000 2.848 563 G HA2 -0.119 3.841 3.960 0.000 0.000 0.208 563 G HA3 -0.119 3.841 3.960 0.000 0.000 0.208 563 G C 0.384 175.184 174.900 -0.167 0.000 1.152 563 G CA -0.055 44.950 45.100 -0.158 0.000 0.789 563 G HN 0.640 nan 8.290 nan 0.000 0.531 564 W N -0.058 121.271 121.300 0.048 0.000 2.584 564 W HA 0.233 4.894 4.660 0.000 0.000 0.264 564 W C 2.163 178.742 176.519 0.100 0.000 1.264 564 W CA -0.635 56.750 57.345 0.067 0.000 1.306 564 W CB -0.004 29.488 29.460 0.054 0.000 1.110 564 W HN 0.122 nan 8.180 nan 0.000 0.606 565 I N 0.945 121.679 120.570 0.274 0.000 2.151 565 I HA -0.417 3.753 4.170 0.000 0.000 0.243 565 I C 1.970 178.220 176.117 0.221 0.000 1.080 565 I CA 1.578 63.010 61.300 0.220 0.000 1.339 565 I CB -0.320 37.763 38.000 0.138 0.000 1.039 565 I HN -0.035 nan 8.210 nan 0.000 0.409 566 N N -0.253 118.531 118.700 0.140 0.000 2.223 566 N HA -0.135 4.605 4.740 0.000 0.000 0.185 566 N C 1.705 177.284 175.510 0.115 0.000 1.016 566 N CA 1.033 54.142 53.050 0.098 0.000 0.863 566 N CB -0.256 38.249 38.487 0.031 0.000 0.983 566 N HN 0.175 nan 8.380 nan 0.000 0.429 567 V N -0.084 119.932 119.914 0.170 0.000 2.323 567 V HA -0.218 3.902 4.120 0.000 0.000 0.244 567 V C 1.852 178.088 176.094 0.238 0.000 1.041 567 V CA 1.354 63.784 62.300 0.216 0.000 1.025 567 V CB -0.677 31.364 31.823 0.364 0.000 0.656 567 V HN 0.322 nan 8.190 nan 0.000 0.451 568 Y N 1.252 121.660 120.300 0.181 0.000 2.145 568 Y HA -0.282 4.268 4.550 0.000 0.000 0.286 568 Y C 2.736 178.696 175.900 0.100 0.000 1.145 568 Y CA 1.932 60.114 58.100 0.137 0.000 1.148 568 Y CB -0.164 38.373 38.460 0.129 0.000 0.981 568 Y HN 0.075 nan 8.280 nan 0.000 0.507 569 R N -0.263 120.303 120.500 0.110 0.000 2.103 569 R HA -0.212 4.129 4.340 0.000 0.000 0.242 569 R C 2.776 179.038 176.300 -0.064 0.000 1.142 569 R CA 1.728 57.831 56.100 0.004 0.000 0.960 569 R CB -0.621 29.730 30.300 0.085 0.000 0.858 569 R HN 0.431 nan 8.270 nan 0.000 0.439 570 S N 0.476 116.166 115.700 -0.018 0.000 2.368 570 S HA -0.078 4.393 4.470 0.000 0.000 0.224 570 S C 1.962 176.531 174.600 -0.052 0.000 1.029 570 S CA 0.858 59.048 58.200 -0.017 0.000 0.988 570 S CB -0.154 63.057 63.200 0.020 0.000 0.838 570 S HN 0.254 nan 8.310 nan 0.000 0.462 571 L N 0.864 122.038 121.223 -0.082 0.000 2.017 571 L HA -0.074 4.266 4.340 0.000 0.000 0.208 571 L C 2.840 179.606 176.870 -0.174 0.000 1.073 571 L CA 1.838 56.617 54.840 -0.101 0.000 0.745 571 L CB -0.528 41.475 42.059 -0.092 0.000 0.894 571 L HN 0.335 nan 8.230 nan 0.000 0.432 572 K N 0.560 120.756 120.400 -0.339 0.000 2.097 572 K HA -0.177 4.143 4.320 0.000 0.000 0.206 572 K C 1.850 178.369 176.600 -0.136 0.000 1.049 572 K CA 1.478 57.577 56.287 -0.314 0.000 0.933 572 K CB -0.003 32.196 32.500 -0.502 0.000 0.717 572 K HN 0.300 nan 8.250 nan 0.000 0.442 573 E N -1.023 119.117 120.200 -0.100 0.000 2.216 573 E HA -0.057 4.293 4.350 0.000 0.000 0.192 573 E C 1.599 178.181 176.600 -0.030 0.000 0.988 573 E CA 1.261 57.636 56.400 -0.042 0.000 0.834 573 E CB 0.186 29.872 29.700 -0.024 0.000 0.772 573 E HN 0.320 nan 8.360 nan 0.000 0.479 574 T N 1.096 115.625 114.554 -0.041 0.000 2.770 574 T HA -0.034 4.316 4.350 0.000 0.000 0.263 574 T C 1.945 176.620 174.700 -0.042 0.000 1.039 574 T CA 0.730 62.810 62.100 -0.033 0.000 1.142 574 T CB -0.025 68.826 68.868 -0.029 0.000 0.868 574 T HN 0.086 nan 8.240 nan 0.000 0.435 575 I N 0.446 120.985 120.570 -0.052 0.000 2.500 575 I HA 0.001 4.171 4.170 0.000 0.000 0.252 575 I C 0.840 176.925 176.117 -0.054 0.000 1.142 575 I CA 0.921 62.189 61.300 -0.052 0.000 1.451 575 I CB 0.178 38.153 38.000 -0.042 0.000 1.093 575 I HN 0.113 nan 8.210 nan 0.000 0.430 576 D N -0.001 120.377 120.400 -0.036 0.000 2.656 576 D HA 0.146 4.786 4.640 0.000 0.000 0.303 576 D C -1.731 174.589 176.300 0.033 0.000 1.199 576 D CA -1.963 52.036 54.000 -0.002 0.000 0.797 576 D CB 0.642 41.446 40.800 0.006 0.000 1.170 576 D HN -0.091 nan 8.370 nan 0.000 0.509 577 P HA -0.183 nan 4.420 nan 0.000 0.216 577 P C 0.838 178.188 177.300 0.082 0.000 1.153 577 P CA 1.163 64.307 63.100 0.073 0.000 0.858 577 P CB 0.303 32.068 31.700 0.108 0.000 0.789 578 K N -1.206 119.272 120.400 0.130 0.000 2.487 578 K HA -0.022 4.298 4.320 0.000 0.000 0.192 578 K C 0.168 176.802 176.600 0.058 0.000 1.027 578 K CA 0.268 56.596 56.287 0.070 0.000 1.054 578 K CB -0.462 32.055 32.500 0.029 0.000 0.824 578 K HN -0.008 nan 8.250 nan 0.000 0.510 579 D N 1.056 121.493 120.400 0.063 0.000 2.699 579 D HA -0.164 4.477 4.640 0.000 0.000 0.239 579 D C 0.489 176.822 176.300 0.055 0.000 1.136 579 D CA 0.455 54.487 54.000 0.052 0.000 0.668 579 D CB -1.242 39.584 40.800 0.044 0.000 1.060 579 D HN 0.513 nan 8.370 nan 0.000 0.429 580 I N -3.661 116.950 120.570 0.070 0.000 3.030 580 I HA 0.153 4.323 4.170 0.000 0.000 0.270 580 I C 0.918 177.069 176.117 0.057 0.000 1.211 580 I CA -0.217 61.120 61.300 0.063 0.000 1.479 580 I CB 0.041 38.089 38.000 0.080 0.000 1.105 580 I HN 0.115 nan 8.210 nan 0.000 0.447 581 C N 3.898 123.235 119.300 0.061 0.000 2.383 581 C HA 0.233 4.693 4.460 0.000 0.000 0.350 581 C C 0.930 175.959 174.990 0.064 0.000 1.173 581 C CA -0.340 58.714 59.018 0.060 0.000 1.645 581 C CB -1.978 25.798 27.740 0.060 0.000 2.221 581 C HN 0.676 nan 8.230 nan 0.000 0.528 582 N N 3.118 121.850 118.700 0.053 0.000 2.689 582 N HA -0.137 4.603 4.740 0.000 0.000 0.263 582 N C -2.296 173.251 175.510 0.061 0.000 0.987 582 N CA 0.269 53.350 53.050 0.051 0.000 0.782 582 N CB -0.309 38.212 38.487 0.056 0.000 0.903 582 N HN 0.476 nan 8.380 nan 0.000 0.547 583 P HA 0.130 nan 4.420 nan 0.000 0.268 583 P C 0.108 177.441 177.300 0.055 0.000 1.204 583 P CA 0.317 63.452 63.100 0.059 0.000 0.768 583 P CB 0.821 32.547 31.700 0.043 0.000 0.842 584 R N 0.000 120.541 120.500 0.069 0.000 2.786 584 R HA 0.000 4.340 4.340 0.000 0.000 0.208 584 R CA 0.000 56.135 56.100 0.057 0.000 0.921 584 R CB 0.000 30.338 30.300 0.064 0.000 0.687 584 R HN 0.000 nan 8.270 nan 0.000 0.535