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_C DATA FIRST_RESID 12 DATA SEQUENCE HIDLYQQIKW NGWGDTRKFL HQLKPSGTIA MTTPEVSSVP LPSLRGFIKK DATA SEQUENCE XXXXXXXXXX XXVLDETPAL QIENIHVDPP KQYPEFVREL KAFFLPDQLK DATA SEQUENCE DDKLARITHT FGKSLRDLIR VRIGQVKNAP DLIVLPHSHE EVERLVQLAH DATA SEQUENCE KYNVVIIPMG GGSNIVGAIE PVXXERFTVS 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 SFAWKPXXXX XXXXXXXMVK KYLHYIRSFD FKNVCLSIIG FEGPKKVVDF DATA SEQUENCE HRTSVFDILS KNAAFGLGSA PGKTWAEKRY DLPYIRDFLL DHNMWVDVAE DATA SEQUENCE TTVSYANLQT LWKDAKQTFV KHXXXXXIPA WICAHISHTY TNGVCLYFIF DATA SEQUENCE ASKQXXXXXX XXXXXXXXXX XXXXXXXXXX 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 0.000 175.310 175.328 -0.030 0.000 0.993 12 H CA 0.000 56.035 56.048 -0.022 0.000 1.023 12 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 13 I N 4.231 124.521 120.570 -0.466 0.000 2.392 13 I HA 0.148 4.317 4.170 -0.000 0.000 0.295 13 I C 0.470 176.231 176.117 -0.593 0.000 0.985 13 I CA -0.523 60.526 61.300 -0.419 0.000 1.221 13 I CB 1.288 39.144 38.000 -0.240 0.000 1.366 13 I HN 0.446 nan 8.210 nan 0.000 0.467 14 D N 4.720 124.826 120.400 -0.490 0.000 2.344 14 D HA 0.170 4.810 4.640 -0.000 0.000 0.244 14 D C 1.163 177.286 176.300 -0.296 0.000 1.134 14 D CA -0.123 53.662 54.000 -0.359 0.000 0.930 14 D CB 1.627 42.316 40.800 -0.185 0.000 1.175 14 D HN 0.434 nan 8.370 nan 0.000 0.437 15 L N 1.328 122.488 121.223 -0.106 0.000 2.191 15 L HA -0.223 4.116 4.340 -0.000 0.000 0.212 15 L C 2.195 179.048 176.870 -0.028 0.000 1.103 15 L CA 1.019 55.829 54.840 -0.050 0.000 0.769 15 L CB -0.392 41.675 42.059 0.013 0.000 0.908 15 L HN 0.577 nan 8.230 nan 0.000 0.438 16 Y N -1.123 119.186 120.300 0.014 0.000 2.509 16 Y HA -0.111 4.439 4.550 -0.000 0.000 0.293 16 Y C 2.119 178.039 175.900 0.034 0.000 1.133 16 Y CA 0.463 58.572 58.100 0.016 0.000 1.283 16 Y CB -0.664 37.849 38.460 0.088 0.000 1.001 16 Y HN 0.181 nan 8.280 nan 0.000 0.555 17 Q N 0.117 119.603 119.800 -0.523 0.000 2.402 17 Q HA 0.018 4.358 4.340 -0.000 0.000 0.206 17 Q C 1.541 177.458 176.000 -0.138 0.000 0.919 17 Q CA 0.614 56.205 55.803 -0.354 0.000 0.923 17 Q CB 0.186 28.620 28.738 -0.506 0.000 1.048 17 Q HN 0.676 nan 8.270 nan 0.000 0.515 18 Q N -0.373 119.357 119.800 -0.117 0.000 2.352 18 Q HA 0.227 4.566 4.340 -0.000 0.000 0.212 18 Q C -0.088 175.884 176.000 -0.046 0.000 0.888 18 Q CA 0.136 55.904 55.803 -0.058 0.000 0.934 18 Q CB 1.088 29.793 28.738 -0.054 0.000 1.093 18 Q HN 0.234 nan 8.270 nan 0.000 0.523 19 I N 1.140 121.667 120.570 -0.072 0.000 2.530 19 I HA 0.182 4.351 4.170 -0.000 0.000 0.297 19 I C -0.302 175.754 176.117 -0.101 0.000 1.011 19 I CA -0.790 60.398 61.300 -0.188 0.000 1.107 19 I CB 1.762 39.610 38.000 -0.254 0.000 1.285 19 I HN -0.184 nan 8.210 nan 0.000 0.436 20 K N 5.780 126.083 120.400 -0.162 0.000 2.489 20 K HA -0.048 4.272 4.320 -0.000 0.000 0.278 20 K C 0.738 177.306 176.600 -0.052 0.000 1.000 20 K CA 0.078 56.300 56.287 -0.108 0.000 1.012 20 K CB 0.692 33.091 32.500 -0.168 0.000 0.903 20 K HN 0.742 nan 8.250 nan 0.000 0.485 21 W N 3.763 125.061 121.300 -0.004 0.000 2.905 21 W HA -0.017 4.643 4.660 -0.000 0.000 0.251 21 W C 0.318 176.854 176.519 0.029 0.000 1.305 21 W CA 0.350 57.714 57.345 0.032 0.000 1.465 21 W CB -0.360 29.140 29.460 0.066 0.000 1.122 21 W HN 0.567 nan 8.180 nan 0.000 0.659 22 N N 0.411 118.702 118.700 -0.682 0.000 2.241 22 N HA 0.326 5.066 4.740 -0.000 0.000 0.238 22 N C 0.273 175.580 175.510 -0.337 0.000 1.244 22 N CA 0.494 53.172 53.050 -0.621 0.000 0.880 22 N CB 0.335 38.125 38.487 -1.163 0.000 1.179 22 N HN 0.112 nan 8.380 nan 0.000 0.513 23 G N -1.022 107.650 108.800 -0.213 0.000 2.588 23 G HA2 0.269 4.228 3.960 -0.000 0.000 0.281 23 G HA3 0.269 4.228 3.960 -0.000 0.000 0.281 23 G C -2.125 172.764 174.900 -0.018 0.000 1.223 23 G CA -0.850 44.204 45.100 -0.076 0.000 0.871 23 G HN 0.116 nan 8.290 nan 0.000 0.492 24 W N 1.295 122.454 121.300 -0.235 0.000 2.570 24 W HA 0.470 5.130 4.660 -0.000 0.000 0.337 24 W C 0.855 177.033 176.519 -0.568 0.000 1.067 24 W CA 0.726 57.839 57.345 -0.387 0.000 1.229 24 W CB 1.161 30.345 29.460 -0.459 0.000 1.355 24 W HN 1.660 nan 8.180 nan 0.000 0.555 25 G N 3.535 111.247 108.800 -1.813 0.000 2.582 25 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.288 25 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.288 25 G C -0.367 173.900 174.900 -1.055 0.000 1.247 25 G CA 0.607 44.281 45.100 -2.377 0.000 0.972 25 G HN 0.676 nan 8.290 nan 0.000 0.557 26 D N 0.795 120.975 120.400 -0.365 0.000 2.351 26 D HA 0.406 5.046 4.640 -0.000 0.000 0.251 26 D C 2.170 178.537 176.300 0.111 0.000 1.137 26 D CA 0.834 54.834 54.000 0.001 0.000 0.879 26 D CB 0.909 41.865 40.800 0.261 0.000 1.181 26 D HN 0.733 nan 8.370 nan 0.000 0.448 27 T N 2.139 116.734 114.554 0.069 0.000 2.803 27 T HA -0.205 4.145 4.350 -0.000 0.000 0.269 27 T C 1.503 176.360 174.700 0.262 0.000 1.052 27 T CA 0.986 63.166 62.100 0.134 0.000 1.136 27 T CB -0.136 68.785 68.868 0.088 0.000 0.864 27 T HN 0.479 nan 8.240 nan 0.000 0.467 28 R N 1.045 121.665 120.500 0.200 0.000 2.320 28 R HA 0.321 4.661 4.340 -0.000 0.000 0.211 28 R C 0.577 176.875 176.300 -0.003 0.000 0.931 28 R CA 0.156 56.357 56.100 0.170 0.000 1.071 28 R CB 0.039 30.384 30.300 0.075 0.000 1.025 28 R HN 0.400 nan 8.270 nan 0.000 0.495 29 K N 1.262 121.696 120.400 0.057 0.000 2.397 29 K HA 0.372 4.692 4.320 -0.000 0.000 0.253 29 K C -1.509 175.098 176.600 0.012 0.000 0.932 29 K CA -0.705 55.468 56.287 -0.191 0.000 0.795 29 K CB 1.049 33.444 32.500 -0.176 0.000 1.159 29 K HN -0.039 nan 8.250 nan 0.000 0.424 30 F N 1.019 120.975 119.950 0.011 0.000 2.793 30 F HA 0.348 4.875 4.527 -0.000 0.000 0.316 30 F C -2.019 173.880 175.800 0.165 0.000 1.147 30 F CA -1.419 56.671 58.000 0.151 0.000 0.930 30 F CB 0.572 39.688 39.000 0.193 0.000 1.277 30 F HN 0.164 nan 8.300 nan 0.000 0.443 31 L N 2.199 123.680 121.223 0.430 0.000 2.379 31 L HA 0.776 5.116 4.340 -0.000 0.000 0.269 31 L C -0.682 176.505 176.870 0.530 0.000 1.084 31 L CA -0.525 54.433 54.840 0.196 0.000 0.802 31 L CB 1.450 43.339 42.059 -0.283 0.000 1.175 31 L HN 0.925 nan 8.230 nan 0.000 0.448 32 H N -1.212 118.014 119.070 0.260 0.000 3.112 32 H HA 0.365 4.921 4.556 -0.000 0.000 0.347 32 H C -1.563 173.945 175.328 0.300 0.000 1.188 32 H CA -1.230 55.071 56.048 0.422 0.000 1.240 32 H CB 0.780 30.768 29.762 0.377 0.000 1.920 32 H HN 0.531 nan 8.280 nan 0.000 0.535 33 Q N 3.259 123.300 119.800 0.403 0.000 2.296 33 Q HA 0.354 4.694 4.340 -0.000 0.000 0.262 33 Q C -0.706 175.423 176.000 0.215 0.000 0.981 33 Q CA -0.736 55.193 55.803 0.210 0.000 0.905 33 Q CB 1.343 30.199 28.738 0.197 0.000 1.186 33 Q HN 0.565 nan 8.270 nan 0.000 0.399 34 L N 2.274 123.569 121.223 0.119 0.000 2.464 34 L HA 0.257 4.597 4.340 -0.000 0.000 0.264 34 L C 0.385 177.324 176.870 0.115 0.000 1.199 34 L CA -0.177 54.748 54.840 0.141 0.000 0.818 34 L CB 0.360 42.467 42.059 0.079 0.000 1.102 34 L HN 0.693 nan 8.230 nan 0.000 0.473 35 K N 3.318 123.782 120.400 0.107 0.000 2.323 35 K HA 0.397 4.717 4.320 -0.000 0.000 0.259 35 K C -2.092 174.544 176.600 0.059 0.000 0.947 35 K CA -1.280 55.057 56.287 0.082 0.000 0.819 35 K CB 1.764 34.315 32.500 0.084 0.000 1.109 35 K HN 0.392 nan 8.250 nan 0.000 0.429 36 P HA 0.124 nan 4.420 nan 0.000 0.259 36 P C 0.407 177.731 177.300 0.040 0.000 1.530 36 P CA -0.185 62.942 63.100 0.045 0.000 1.022 36 P CB 0.422 32.143 31.700 0.035 0.000 1.514 37 S N -0.963 114.760 115.700 0.039 0.000 2.453 37 S HA 0.127 4.597 4.470 -0.000 0.000 0.231 37 S C 1.873 176.491 174.600 0.029 0.000 1.005 37 S CA 0.881 59.098 58.200 0.029 0.000 0.949 37 S CB -1.024 62.190 63.200 0.023 0.000 0.774 37 S HN 0.351 nan 8.310 nan 0.000 0.510 38 G N 0.852 109.677 108.800 0.041 0.000 2.304 38 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.252 38 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.252 38 G C 0.303 175.224 174.900 0.035 0.000 1.014 38 G CA 0.382 45.508 45.100 0.043 0.000 0.619 38 G HN 0.668 nan 8.290 nan 0.000 0.525 39 T N 2.383 116.946 114.554 0.016 0.000 2.792 39 T HA 0.360 4.710 4.350 -0.000 0.000 0.286 39 T C 1.068 175.745 174.700 -0.039 0.000 0.970 39 T CA 0.218 62.312 62.100 -0.011 0.000 1.187 39 T CB 0.554 69.407 68.868 -0.024 0.000 0.915 39 T HN 0.391 nan 8.240 nan 0.000 0.529 40 I N 3.107 123.644 120.570 -0.054 0.000 2.683 40 I HA 0.286 4.456 4.170 -0.000 0.000 0.286 40 I C 0.821 176.803 176.117 -0.225 0.000 1.175 40 I CA 0.127 61.339 61.300 -0.145 0.000 1.429 40 I CB 0.241 38.125 38.000 -0.193 0.000 1.371 40 I HN 0.701 nan 8.210 nan 0.000 0.569 41 A N 6.820 129.423 122.820 -0.362 0.000 2.437 41 A HA 0.936 5.256 4.320 -0.000 0.000 0.292 41 A C -0.915 176.414 177.584 -0.424 0.000 1.173 41 A CA -0.708 51.090 52.037 -0.398 0.000 0.785 41 A CB 1.759 20.487 19.000 -0.452 0.000 1.351 41 A HN 0.634 nan 8.150 nan 0.000 0.431 42 M N 0.883 120.309 119.600 -0.290 0.000 2.122 42 M HA 0.449 4.929 4.480 -0.000 0.000 0.269 42 M C -1.028 175.157 176.300 -0.192 0.000 0.954 42 M CA 0.227 55.405 55.300 -0.204 0.000 0.998 42 M CB 1.471 33.966 32.600 -0.175 0.000 1.755 42 M HN 0.562 nan 8.290 nan 0.000 0.459 43 T N 3.291 117.689 114.554 -0.259 0.000 2.889 43 T HA 0.780 5.130 4.350 -0.000 0.000 0.291 43 T C -0.033 174.394 174.700 -0.455 0.000 0.995 43 T CA -0.246 61.615 62.100 -0.398 0.000 1.092 43 T CB 0.902 69.377 68.868 -0.655 0.000 0.954 43 T HN 0.776 nan 8.240 nan 0.000 0.506 44 T N -0.214 114.163 114.554 -0.295 0.000 2.887 44 T HA 0.513 4.863 4.350 -0.000 0.000 0.292 44 T C -2.128 172.486 174.700 -0.144 0.000 1.087 44 T CA -1.871 60.100 62.100 -0.216 0.000 1.009 44 T CB 1.710 70.489 68.868 -0.150 0.000 1.203 44 T HN 0.196 nan 8.240 nan 0.000 0.518 45 P HA -0.071 nan 4.420 nan 0.000 0.216 45 P C 0.917 178.192 177.300 -0.043 0.000 1.150 45 P CA 1.272 64.347 63.100 -0.042 0.000 0.837 45 P CB 0.253 31.946 31.700 -0.011 0.000 0.786 46 E N -0.510 119.660 120.200 -0.050 0.000 2.051 46 E HA 0.007 4.357 4.350 -0.000 0.000 0.189 46 E C 0.506 177.073 176.600 -0.054 0.000 0.979 46 E CA 0.723 57.096 56.400 -0.046 0.000 0.803 46 E CB -0.155 29.518 29.700 -0.046 0.000 0.761 46 E HN 0.082 nan 8.360 nan 0.000 0.451 47 V N 0.290 120.160 119.914 -0.073 0.000 2.588 47 V HA 0.422 4.542 4.120 -0.000 0.000 0.304 47 V C -0.491 175.551 176.094 -0.087 0.000 1.042 47 V CA -1.021 61.234 62.300 -0.074 0.000 0.877 47 V CB 1.832 33.605 31.823 -0.082 0.000 0.996 47 V HN 0.020 nan 8.190 nan 0.000 0.425 48 S N 2.754 118.417 115.700 -0.061 0.000 2.475 48 S HA 0.564 5.034 4.470 -0.000 0.000 0.298 48 S C 0.389 174.982 174.600 -0.011 0.000 1.119 48 S CA 0.239 58.410 58.200 -0.048 0.000 1.085 48 S CB 1.273 64.461 63.200 -0.021 0.000 1.028 48 S HN 1.260 nan 8.310 nan 0.000 0.489 49 S N 1.671 117.395 115.700 0.041 0.000 3.783 49 S HA -0.114 4.356 4.470 -0.000 0.000 0.360 49 S C -0.157 174.427 174.600 -0.028 0.000 1.006 49 S CA 0.551 58.804 58.200 0.088 0.000 1.115 49 S CB -1.674 61.609 63.200 0.138 0.000 0.893 49 S HN 0.825 nan 8.310 nan 0.000 0.475 50 V N 2.186 122.047 119.914 -0.089 0.000 2.427 50 V HA 0.265 4.385 4.120 -0.000 0.000 0.268 50 V C -1.671 174.332 176.094 -0.152 0.000 1.046 50 V CA -1.564 60.663 62.300 -0.122 0.000 0.970 50 V CB 0.461 32.193 31.823 -0.152 0.000 1.001 50 V HN 0.175 nan 8.190 nan 0.000 0.476 51 P HA 0.273 nan 4.420 nan 0.000 0.271 51 P C -0.618 176.591 177.300 -0.152 0.000 1.216 51 P CA -0.078 62.946 63.100 -0.127 0.000 0.776 51 P CB 0.481 32.129 31.700 -0.087 0.000 0.881 52 L N 4.821 125.956 121.223 -0.146 0.000 2.457 52 L HA 0.303 4.643 4.340 -0.000 0.000 0.252 52 L C -1.819 175.000 176.870 -0.084 0.000 1.132 52 L CA -1.524 53.227 54.840 -0.148 0.000 0.938 52 L CB 1.657 43.623 42.059 -0.156 0.000 1.246 52 L HN 0.222 nan 8.230 nan 0.000 0.476 53 P HA -0.052 nan 4.420 nan 0.000 0.219 53 P C 1.466 178.764 177.300 -0.004 0.000 1.150 53 P CA 0.907 63.986 63.100 -0.035 0.000 0.814 53 P CB 0.451 32.129 31.700 -0.036 0.000 0.787 54 S N -0.817 114.885 115.700 0.004 0.000 2.428 54 S HA -0.050 4.420 4.470 -0.000 0.000 0.230 54 S C 1.631 176.287 174.600 0.092 0.000 1.014 54 S CA 0.428 58.655 58.200 0.046 0.000 0.957 54 S CB -0.844 62.382 63.200 0.043 0.000 0.784 54 S HN 0.040 nan 8.310 nan 0.000 0.499 55 L N 2.636 123.903 121.223 0.074 0.000 2.005 55 L HA 0.054 4.394 4.340 -0.000 0.000 0.207 55 L C 2.313 179.251 176.870 0.113 0.000 1.072 55 L CA 1.772 56.683 54.840 0.119 0.000 0.744 55 L CB -0.867 41.241 42.059 0.081 0.000 0.895 55 L HN 0.176 nan 8.230 nan 0.000 0.433 56 R N -0.562 119.974 120.500 0.060 0.000 2.113 56 R HA -0.183 4.156 4.340 -0.000 0.000 0.244 56 R C 2.140 178.474 176.300 0.057 0.000 1.142 56 R CA 1.872 58.004 56.100 0.054 0.000 0.953 56 R CB -1.091 29.231 30.300 0.036 0.000 0.860 56 R HN 0.517 nan 8.270 nan 0.000 0.438 57 G N 0.501 109.346 108.800 0.076 0.000 2.628 57 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.217 57 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.217 57 G C 1.346 176.319 174.900 0.122 0.000 1.240 57 G CA 1.014 46.168 45.100 0.090 0.000 0.792 57 G HN 0.477 nan 8.290 nan 0.000 0.593 58 F N 1.335 121.300 119.950 0.025 0.000 2.087 58 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 58 F C 2.642 178.419 175.800 -0.037 0.000 1.100 58 F CA 1.665 59.677 58.000 0.021 0.000 1.226 58 F CB -0.071 38.947 39.000 0.030 0.000 0.983 58 F HN 0.122 nan 8.300 nan 0.000 0.479 59 I N 0.422 120.902 120.570 -0.151 0.000 2.163 59 I HA -0.351 3.819 4.170 -0.000 0.000 0.243 59 I C 2.418 178.411 176.117 -0.205 0.000 1.085 59 I CA 1.963 63.110 61.300 -0.254 0.000 1.347 59 I CB -0.796 37.152 38.000 -0.086 0.000 1.044 59 I HN 0.164 nan 8.210 nan 0.000 0.408 60 K N 1.652 121.995 120.400 -0.095 0.000 2.280 60 K HA -0.150 4.169 4.320 -0.000 0.000 0.202 60 K C 1.324 177.881 176.600 -0.071 0.000 1.047 60 K CA 0.910 57.160 56.287 -0.062 0.000 0.942 60 K CB 0.111 32.603 32.500 -0.014 0.000 0.739 60 K HN 0.132 nan 8.250 nan 0.000 0.457 75 L N 4.706 125.952 121.223 0.038 0.000 2.454 75 L HA 0.406 4.746 4.340 -0.000 0.000 0.284 75 L C 0.357 177.301 176.870 0.123 0.000 1.139 75 L CA 0.580 55.461 54.840 0.069 0.000 0.911 75 L CB -0.127 41.953 42.059 0.036 0.000 1.262 75 L HN 0.531 nan 8.230 nan 0.000 0.453 76 D N 3.501 123.937 120.400 0.061 0.000 2.348 76 D HA 0.102 4.742 4.640 -0.000 0.000 0.253 76 D C 0.205 176.479 176.300 -0.044 0.000 1.161 76 D CA -0.072 53.937 54.000 0.015 0.000 0.876 76 D CB 0.847 41.648 40.800 0.001 0.000 1.160 76 D HN 0.429 nan 8.370 nan 0.000 0.459 77 E N 0.244 120.378 120.200 -0.111 0.000 2.283 77 E HA 0.308 4.658 4.350 -0.000 0.000 0.278 77 E C -0.182 176.313 176.600 -0.174 0.000 1.027 77 E CA -0.273 55.968 56.400 -0.264 0.000 0.843 77 E CB 0.864 30.408 29.700 -0.260 0.000 1.062 77 E HN 0.253 nan 8.360 nan 0.000 0.401 78 T N 1.011 115.444 114.554 -0.201 0.000 3.305 78 T HA 0.311 4.661 4.350 -0.000 0.000 0.348 78 T C -2.522 172.099 174.700 -0.132 0.000 1.394 78 T CA -1.840 60.187 62.100 -0.122 0.000 1.549 78 T CB 0.295 69.117 68.868 -0.076 0.000 0.962 78 T HN 0.191 nan 8.240 nan 0.000 0.609 79 P HA 0.468 nan 4.420 nan 0.000 0.272 79 P C 0.074 177.327 177.300 -0.079 0.000 1.230 79 P CA -0.367 62.662 63.100 -0.117 0.000 0.788 79 P CB 0.630 32.269 31.700 -0.101 0.000 0.949 80 A N 2.317 125.085 122.820 -0.085 0.000 2.366 80 A HA 0.334 4.654 4.320 -0.000 0.000 0.249 80 A C 0.482 178.061 177.584 -0.008 0.000 1.084 80 A CA -0.573 51.421 52.037 -0.071 0.000 0.794 80 A CB -0.391 18.520 19.000 -0.149 0.000 1.034 80 A HN 0.550 nan 8.150 nan 0.000 0.491 81 L N 1.168 122.423 121.223 0.052 0.000 2.426 81 L HA 0.102 4.442 4.340 -0.000 0.000 0.271 81 L C 0.709 177.718 176.870 0.231 0.000 1.169 81 L CA -0.133 54.779 54.840 0.121 0.000 0.836 81 L CB 0.331 42.475 42.059 0.142 0.000 1.112 81 L HN 0.791 nan 8.230 nan 0.000 0.465 82 Q N 1.296 121.210 119.800 0.190 0.000 2.421 82 Q HA 0.015 4.355 4.340 -0.000 0.000 0.255 82 Q C 1.141 177.287 176.000 0.243 0.000 1.013 82 Q CA 0.035 55.988 55.803 0.249 0.000 0.895 82 Q CB 1.101 29.915 28.738 0.127 0.000 1.271 82 Q HN 0.567 nan 8.270 nan 0.000 0.460 83 I N 1.532 122.189 120.570 0.146 0.000 2.208 83 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 83 I C 2.245 178.283 176.117 -0.131 0.000 1.097 83 I CA 1.563 62.695 61.300 -0.279 0.000 1.363 83 I CB -0.052 37.515 38.000 -0.722 0.000 1.051 83 I HN 0.825 nan 8.210 nan 0.000 0.413 84 E N 0.406 120.572 120.200 -0.056 0.000 2.338 84 E HA -0.251 4.099 4.350 -0.000 0.000 0.197 84 E C 1.084 177.687 176.600 0.004 0.000 1.007 84 E CA 1.459 57.840 56.400 -0.033 0.000 0.849 84 E CB -0.845 28.845 29.700 -0.017 0.000 0.774 84 E HN 0.646 nan 8.360 nan 0.000 0.506 85 N N 0.310 119.028 118.700 0.030 0.000 2.515 85 N HA 0.153 4.893 4.740 -0.000 0.000 0.191 85 N C -0.154 175.397 175.510 0.068 0.000 1.182 85 N CA 0.050 53.131 53.050 0.051 0.000 0.879 85 N CB 0.216 38.741 38.487 0.064 0.000 0.984 85 N HN 0.191 nan 8.380 nan 0.000 0.453 86 I N 0.320 120.922 120.570 0.053 0.000 2.378 86 I HA 0.123 4.293 4.170 -0.000 0.000 0.291 86 I C -0.254 175.910 176.117 0.079 0.000 0.992 86 I CA -0.807 60.537 61.300 0.074 0.000 1.154 86 I CB 1.161 39.197 38.000 0.061 0.000 1.315 86 I HN 0.206 nan 8.210 nan 0.000 0.448 87 H N 6.785 125.868 119.070 0.021 0.000 2.467 87 H HA 0.619 5.175 4.556 -0.000 0.000 0.326 87 H C -1.719 173.620 175.328 0.018 0.000 1.094 87 H CA -0.474 55.581 56.048 0.012 0.000 1.253 87 H CB 1.738 31.507 29.762 0.013 0.000 1.439 87 H HN 0.318 nan 8.280 nan 0.000 0.479 88 V N 5.235 124.810 119.914 -0.564 0.000 2.638 88 V HA 0.077 4.197 4.120 -0.000 0.000 0.306 88 V C -0.134 175.610 176.094 -0.584 0.000 1.052 88 V CA -1.162 60.900 62.300 -0.396 0.000 0.885 88 V CB 1.893 33.592 31.823 -0.206 0.000 0.999 88 V HN 0.817 nan 8.190 nan 0.000 0.424 89 D N 4.634 124.815 120.400 -0.365 0.000 2.506 89 D HA 0.152 4.792 4.640 -0.000 0.000 0.234 89 D C -2.193 174.020 176.300 -0.145 0.000 1.143 89 D CA -0.273 53.613 54.000 -0.190 0.000 0.871 89 D CB 0.959 41.729 40.800 -0.050 0.000 1.190 89 D HN 0.318 nan 8.370 nan 0.000 0.459 90 P HA 0.137 nan 4.420 nan 0.000 0.270 90 P C -2.383 174.889 177.300 -0.047 0.000 1.223 90 P CA -0.854 62.210 63.100 -0.060 0.000 0.785 90 P CB -0.338 31.350 31.700 -0.020 0.000 0.923 91 P HA -0.034 nan 4.420 nan 0.000 0.268 91 P C -0.151 177.165 177.300 0.028 0.000 1.189 91 P CA 0.532 63.617 63.100 -0.026 0.000 0.771 91 P CB 0.323 32.034 31.700 0.018 0.000 0.822 92 K N 1.579 122.005 120.400 0.042 0.000 2.219 92 K HA 0.129 4.449 4.320 -0.000 0.000 0.258 92 K C 0.328 177.136 176.600 0.347 0.000 1.008 92 K CA 0.024 56.407 56.287 0.160 0.000 0.928 92 K CB 0.287 32.895 32.500 0.180 0.000 0.983 92 K HN 0.427 nan 8.250 nan 0.000 0.484 93 Q N 1.584 121.544 119.800 0.267 0.000 2.312 93 Q HA 0.255 4.595 4.340 -0.000 0.000 0.263 93 Q C -1.341 174.745 176.000 0.143 0.000 0.995 93 Q CA -0.462 55.471 55.803 0.217 0.000 0.853 93 Q CB 1.666 30.467 28.738 0.104 0.000 1.300 93 Q HN 0.627 nan 8.270 nan 0.000 0.448 94 Y N 3.350 123.532 120.300 -0.197 0.000 2.542 94 Y HA 0.178 4.728 4.550 -0.000 0.000 0.316 94 Y C -2.250 173.461 175.900 -0.315 0.000 1.107 94 Y CA -2.120 55.751 58.100 -0.383 0.000 1.233 94 Y CB 1.307 39.213 38.460 -0.924 0.000 1.111 94 Y HN 0.572 nan 8.280 nan 0.000 0.613 95 P HA -0.237 nan 4.420 nan 0.000 0.215 95 P C 1.384 178.582 177.300 -0.170 0.000 1.157 95 P CA 1.791 64.849 63.100 -0.069 0.000 0.868 95 P CB 0.271 31.965 31.700 -0.009 0.000 0.788 96 E N -0.560 119.554 120.200 -0.144 0.000 2.152 96 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 96 E C 2.135 178.353 176.600 -0.638 0.000 0.983 96 E CA 0.956 57.222 56.400 -0.224 0.000 0.818 96 E CB -1.488 28.214 29.700 0.003 0.000 0.758 96 E HN 0.323 nan 8.360 nan 0.000 0.467 97 F N 2.417 121.617 119.950 -1.251 0.000 2.051 97 F HA -0.198 4.329 4.527 -0.000 0.000 0.296 97 F C 2.286 177.621 175.800 -0.775 0.000 1.122 97 F CA 1.379 58.455 58.000 -1.540 0.000 1.201 97 F CB -0.019 37.888 39.000 -1.821 0.000 0.978 97 F HN -0.190 nan 8.300 nan 0.000 0.472 98 V N 1.343 120.729 119.914 -0.879 0.000 2.392 98 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 98 V C 2.488 178.326 176.094 -0.427 0.000 1.059 98 V CA 1.982 63.887 62.300 -0.659 0.000 1.051 98 V CB -0.834 30.781 31.823 -0.346 0.000 0.658 98 V HN 0.331 nan 8.190 nan 0.000 0.455 99 R N -0.143 120.155 120.500 -0.337 0.000 2.083 99 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 99 R C 2.358 178.550 176.300 -0.179 0.000 1.137 99 R CA 1.674 57.651 56.100 -0.206 0.000 0.951 99 R CB -0.304 29.907 30.300 -0.149 0.000 0.851 99 R HN 0.615 nan 8.270 nan 0.000 0.434 100 E N 0.438 120.497 120.200 -0.235 0.000 2.106 100 E HA -0.178 4.171 4.350 -0.000 0.000 0.192 100 E C 2.055 178.600 176.600 -0.092 0.000 0.984 100 E CA 0.733 57.055 56.400 -0.130 0.000 0.806 100 E CB -0.128 29.524 29.700 -0.081 0.000 0.750 100 E HN 0.121 nan 8.360 nan 0.000 0.458 101 L N 1.581 122.671 121.223 -0.222 0.000 2.083 101 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 101 L C 2.050 178.983 176.870 0.105 0.000 1.083 101 L CA 1.722 56.541 54.840 -0.035 0.000 0.752 101 L CB -0.292 41.542 42.059 -0.375 0.000 0.899 101 L HN -0.038 nan 8.230 nan 0.000 0.433 102 K N -1.392 118.985 120.400 -0.038 0.000 2.365 102 K HA 0.012 4.332 4.320 -0.000 0.000 0.199 102 K C 1.995 178.601 176.600 0.010 0.000 1.045 102 K CA 0.763 57.044 56.287 -0.009 0.000 0.962 102 K CB -0.103 32.363 32.500 -0.057 0.000 0.759 102 K HN 0.343 nan 8.250 nan 0.000 0.469 103 A N 0.317 123.147 122.820 0.018 0.000 1.968 103 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 103 A C 1.798 179.418 177.584 0.061 0.000 1.169 103 A CA 1.061 53.115 52.037 0.028 0.000 0.638 103 A CB -0.237 18.779 19.000 0.027 0.000 0.812 103 A HN 0.395 nan 8.150 nan 0.000 0.446 104 F N -2.173 117.700 119.950 -0.129 0.000 2.592 104 F HA 0.448 4.974 4.527 -0.000 0.000 0.280 104 F C 0.007 175.596 175.800 -0.352 0.000 1.083 104 F CA -0.666 57.173 58.000 -0.269 0.000 1.365 104 F CB 0.452 39.225 39.000 -0.378 0.000 1.100 104 F HN 0.018 nan 8.300 nan 0.000 0.633 105 F N 2.275 122.171 119.950 -0.091 0.000 2.385 105 F HA 0.399 4.926 4.527 -0.000 0.000 0.336 105 F C 0.114 175.800 175.800 -0.189 0.000 1.100 105 F CA -0.921 56.954 58.000 -0.208 0.000 1.116 105 F CB 0.925 39.872 39.000 -0.087 0.000 1.166 105 F HN -0.301 nan 8.300 nan 0.000 0.511 106 L N 4.479 125.685 121.223 -0.029 0.000 2.483 106 L HA 0.066 4.406 4.340 -0.000 0.000 0.275 106 L C -1.389 175.484 176.870 0.005 0.000 1.220 106 L CA -1.360 53.459 54.840 -0.034 0.000 0.833 106 L CB 0.064 42.094 42.059 -0.048 0.000 1.102 106 L HN 0.460 nan 8.230 nan 0.000 0.490 107 P HA -0.176 nan 4.420 nan 0.000 0.218 107 P C 0.630 177.932 177.300 0.004 0.000 1.148 107 P CA 1.216 64.314 63.100 -0.003 0.000 0.822 107 P CB -0.033 31.665 31.700 -0.003 0.000 0.784 108 D N -1.405 119.007 120.400 0.021 0.000 2.349 108 D HA -0.108 4.531 4.640 -0.000 0.000 0.224 108 D C 1.559 177.891 176.300 0.054 0.000 1.029 108 D CA 0.575 54.605 54.000 0.050 0.000 0.879 108 D CB -0.904 39.945 40.800 0.081 0.000 0.906 108 D HN 0.183 nan 8.370 nan 0.000 0.528 109 Q N -0.345 119.457 119.800 0.004 0.000 2.451 109 Q HA 0.222 4.561 4.340 -0.000 0.000 0.206 109 Q C -0.065 175.855 176.000 -0.134 0.000 0.947 109 Q CA 0.313 56.084 55.803 -0.054 0.000 0.937 109 Q CB 0.470 29.151 28.738 -0.097 0.000 1.025 109 Q HN 0.383 nan 8.270 nan 0.000 0.511 110 L N 1.358 122.521 121.223 -0.099 0.000 2.356 110 L HA 0.480 4.820 4.340 -0.000 0.000 0.277 110 L C -0.647 176.168 176.870 -0.093 0.000 0.996 110 L CA -0.803 53.956 54.840 -0.134 0.000 0.822 110 L CB 1.392 43.375 42.059 -0.126 0.000 1.256 110 L HN -0.214 nan 8.230 nan 0.000 0.413 111 K N 2.350 122.671 120.400 -0.131 0.000 2.397 111 K HA 0.416 4.736 4.320 -0.000 0.000 0.253 111 K C -0.927 175.586 176.600 -0.144 0.000 0.932 111 K CA -0.612 55.604 56.287 -0.119 0.000 0.795 111 K CB 2.731 35.137 32.500 -0.156 0.000 1.159 111 K HN 0.634 nan 8.250 nan 0.000 0.424 112 D N -0.438 119.902 120.400 -0.100 0.000 2.673 112 D HA -0.009 4.631 4.640 -0.000 0.000 0.278 112 D C -0.247 175.998 176.300 -0.091 0.000 1.393 112 D CA -0.363 53.573 54.000 -0.106 0.000 0.805 112 D CB 0.219 40.976 40.800 -0.072 0.000 1.110 112 D HN 0.436 nan 8.370 nan 0.000 0.476 113 D N 0.006 120.356 120.400 -0.083 0.000 2.383 113 D HA 0.037 4.676 4.640 -0.000 0.000 0.248 113 D C 0.986 177.235 176.300 -0.086 0.000 1.170 113 D CA -0.679 53.282 54.000 -0.064 0.000 0.977 113 D CB 2.301 43.082 40.800 -0.031 0.000 1.120 113 D HN -0.088 nan 8.370 nan 0.000 0.481 114 K N -0.573 119.774 120.400 -0.089 0.000 2.063 114 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 114 K C 2.053 178.578 176.600 -0.124 0.000 1.048 114 K CA 0.746 56.965 56.287 -0.114 0.000 0.928 114 K CB -0.200 32.224 32.500 -0.127 0.000 0.713 114 K HN 0.360 nan 8.250 nan 0.000 0.442 115 L N 1.159 122.317 121.223 -0.108 0.000 1.994 115 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 115 L C 2.260 179.126 176.870 -0.006 0.000 1.071 115 L CA 2.229 57.024 54.840 -0.075 0.000 0.745 115 L CB -1.035 41.026 42.059 0.004 0.000 0.892 115 L HN 0.211 nan 8.230 nan 0.000 0.431 116 A N -0.289 122.477 122.820 -0.091 0.000 1.892 116 A HA -0.266 4.053 4.320 -0.000 0.000 0.218 116 A C 2.451 179.943 177.584 -0.152 0.000 1.188 116 A CA 2.150 53.962 52.037 -0.374 0.000 0.631 116 A CB -0.634 18.082 19.000 -0.472 0.000 0.822 116 A HN 0.537 nan 8.150 nan 0.000 0.447 117 R N -0.780 119.636 120.500 -0.140 0.000 2.081 117 R HA -0.019 4.321 4.340 -0.000 0.000 0.235 117 R C 2.054 178.317 176.300 -0.062 0.000 1.131 117 R CA 1.541 57.571 56.100 -0.117 0.000 0.960 117 R CB -0.440 29.779 30.300 -0.135 0.000 0.856 117 R HN 0.589 nan 8.270 nan 0.000 0.436 118 I N 0.503 121.057 120.570 -0.026 0.000 2.252 118 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 118 I C 2.277 178.477 176.117 0.138 0.000 1.102 118 I CA 1.628 62.967 61.300 0.066 0.000 1.385 118 I CB -0.482 37.580 38.000 0.104 0.000 1.064 118 I HN 0.327 nan 8.210 nan 0.000 0.414 119 T N -2.976 111.653 114.554 0.125 0.000 3.072 119 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 119 T C 0.996 175.575 174.700 -0.201 0.000 1.127 119 T CA 1.017 63.156 62.100 0.065 0.000 1.107 119 T CB -0.493 68.437 68.868 0.103 0.000 0.910 119 T HN 0.388 nan 8.240 nan 0.000 0.513 120 H N -0.158 118.859 119.070 -0.089 0.000 2.469 120 H HA 0.415 4.970 4.556 -0.000 0.000 0.286 120 H C 1.285 176.523 175.328 -0.150 0.000 1.106 120 H CA -0.047 55.933 56.048 -0.114 0.000 1.055 120 H CB 0.568 30.231 29.762 -0.165 0.000 1.618 120 H HN 0.285 nan 8.280 nan 0.000 0.559 121 T N -1.081 113.384 114.554 -0.148 0.000 3.056 121 T HA 0.201 4.551 4.350 -0.000 0.000 0.243 121 T C 0.090 174.548 174.700 -0.403 0.000 0.995 121 T CA 0.253 62.115 62.100 -0.396 0.000 1.091 121 T CB 0.437 68.834 68.868 -0.784 0.000 0.990 121 T HN 0.022 nan 8.240 nan 0.000 0.464 122 F N 1.187 121.154 119.950 0.029 0.000 2.480 122 F HA 0.657 5.184 4.527 -0.000 0.000 0.329 122 F C 1.219 177.037 175.800 0.030 0.000 1.091 122 F CA -1.292 56.730 58.000 0.037 0.000 0.972 122 F CB 1.265 40.298 39.000 0.054 0.000 1.150 122 F HN 0.113 nan 8.300 nan 0.000 0.467 123 G N 1.351 110.291 108.800 0.233 0.000 2.468 123 G HA2 0.213 4.173 3.960 -0.000 0.000 0.264 123 G HA3 0.213 4.173 3.960 -0.000 0.000 0.264 123 G C 0.052 175.062 174.900 0.183 0.000 1.460 123 G CA -0.487 44.718 45.100 0.175 0.000 1.060 123 G HN 0.468 nan 8.290 nan 0.000 0.543 124 K N 0.579 121.087 120.400 0.180 0.000 2.861 124 K HA 0.209 4.529 4.320 -0.000 0.000 0.210 124 K C 0.641 177.322 176.600 0.135 0.000 1.112 124 K CA -0.240 56.156 56.287 0.182 0.000 1.076 124 K CB 0.424 33.119 32.500 0.325 0.000 0.853 124 K HN 0.461 nan 8.250 nan 0.000 0.463 125 S N -0.226 115.540 115.700 0.108 0.000 2.632 125 S HA 0.146 4.615 4.470 -0.000 0.000 0.267 125 S C 1.359 175.986 174.600 0.045 0.000 1.276 125 S CA -0.704 57.542 58.200 0.077 0.000 0.998 125 S CB 1.083 64.331 63.200 0.079 0.000 0.953 125 S HN 0.165 nan 8.310 nan 0.000 0.547 126 L N 0.982 122.225 121.223 0.034 0.000 2.043 126 L HA -0.089 4.250 4.340 -0.000 0.000 0.212 126 L C 2.659 179.529 176.870 0.000 0.000 1.075 126 L CA 1.946 56.801 54.840 0.024 0.000 0.752 126 L CB -0.997 41.088 42.059 0.042 0.000 0.891 126 L HN 0.925 nan 8.230 nan 0.000 0.432 127 R N -0.845 119.659 120.500 0.006 0.000 2.148 127 R HA -0.122 4.218 4.340 -0.000 0.000 0.223 127 R C 1.604 177.885 176.300 -0.032 0.000 1.088 127 R CA 1.357 57.452 56.100 -0.008 0.000 0.985 127 R CB -0.188 30.123 30.300 0.019 0.000 0.880 127 R HN 0.491 nan 8.270 nan 0.000 0.451 128 D N 0.563 120.950 120.400 -0.021 0.000 2.162 128 D HA -0.108 4.532 4.640 -0.000 0.000 0.203 128 D C 1.984 178.099 176.300 -0.307 0.000 0.967 128 D CA 0.836 54.778 54.000 -0.096 0.000 0.840 128 D CB -0.004 40.838 40.800 0.071 0.000 0.972 128 D HN 0.270 nan 8.370 nan 0.000 0.482 129 L N 0.728 121.855 121.223 -0.160 0.000 2.109 129 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 129 L C 2.424 179.191 176.870 -0.172 0.000 1.086 129 L CA 0.453 55.193 54.840 -0.167 0.000 0.760 129 L CB -0.261 41.753 42.059 -0.075 0.000 0.910 129 L HN 0.007 nan 8.230 nan 0.000 0.437 130 I N 0.398 120.894 120.570 -0.123 0.000 2.099 130 I HA -0.294 3.876 4.170 -0.000 0.000 0.239 130 I C 2.709 178.746 176.117 -0.135 0.000 1.066 130 I CA 1.673 62.912 61.300 -0.100 0.000 1.324 130 I CB -1.145 36.812 38.000 -0.071 0.000 1.037 130 I HN 0.301 nan 8.210 nan 0.000 0.401 131 R N 0.092 120.485 120.500 -0.178 0.000 2.105 131 R HA -0.143 4.197 4.340 -0.000 0.000 0.239 131 R C 2.283 178.422 176.300 -0.270 0.000 1.135 131 R CA 1.221 57.210 56.100 -0.185 0.000 0.967 131 R CB -0.542 29.669 30.300 -0.148 0.000 0.861 131 R HN 0.283 nan 8.270 nan 0.000 0.442 132 V N 0.768 120.380 119.914 -0.502 0.000 2.951 132 V HA -0.097 4.023 4.120 -0.000 0.000 0.255 132 V C 1.856 177.914 176.094 -0.061 0.000 1.088 132 V CA 1.314 63.424 62.300 -0.318 0.000 1.109 132 V CB -0.225 31.329 31.823 -0.449 0.000 0.724 132 V HN 0.225 nan 8.190 nan 0.000 0.471 133 R N 0.246 120.669 120.500 -0.128 0.000 2.153 133 R HA 0.142 4.482 4.340 -0.000 0.000 0.218 133 R C 1.743 178.029 176.300 -0.023 0.000 1.072 133 R CA 1.606 57.648 56.100 -0.096 0.000 0.990 133 R CB -0.130 30.097 30.300 -0.121 0.000 0.889 133 R HN 0.740 nan 8.270 nan 0.000 0.452 134 I N -3.659 116.902 120.570 -0.014 0.000 3.914 134 I HA 0.432 4.602 4.170 -0.000 0.000 0.333 134 I C 0.605 176.754 176.117 0.054 0.000 1.449 134 I CA -0.050 61.260 61.300 0.017 0.000 1.135 134 I CB 0.773 38.774 38.000 0.002 0.000 1.073 134 I HN 0.053 nan 8.210 nan 0.000 0.401 135 G N 2.110 110.962 108.800 0.085 0.000 2.249 135 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.273 135 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.273 135 G C 0.194 175.179 174.900 0.141 0.000 1.036 135 G CA 0.618 45.801 45.100 0.139 0.000 0.824 135 G HN 0.737 nan 8.290 nan 0.000 0.504 136 Q N 0.027 119.901 119.800 0.123 0.000 2.423 136 Q HA 0.458 4.797 4.340 -0.000 0.000 0.235 136 Q C -0.501 175.657 176.000 0.264 0.000 1.100 136 Q CA -0.373 55.518 55.803 0.147 0.000 0.908 136 Q CB 0.627 29.424 28.738 0.099 0.000 1.312 136 Q HN 0.254 nan 8.270 nan 0.000 0.497 137 V N 5.849 125.907 119.914 0.239 0.000 2.320 137 V HA 0.197 4.317 4.120 -0.000 0.000 0.268 137 V C 0.355 176.502 176.094 0.088 0.000 1.021 137 V CA -0.451 61.995 62.300 0.244 0.000 0.813 137 V CB 1.006 32.953 31.823 0.205 0.000 1.054 137 V HN 0.729 nan 8.190 nan 0.000 0.444 138 K N 1.395 121.836 120.400 0.068 0.000 2.276 138 K HA 0.228 4.548 4.320 -0.000 0.000 0.198 138 K C 0.263 176.849 176.600 -0.023 0.000 1.052 138 K CA 0.379 56.686 56.287 0.032 0.000 0.984 138 K CB 0.389 32.920 32.500 0.051 0.000 0.836 138 K HN 0.452 nan 8.250 nan 0.000 0.490 139 N N 1.198 119.857 118.700 -0.068 0.000 2.735 139 N HA 0.192 4.931 4.740 -0.000 0.000 0.312 139 N C -1.070 174.340 175.510 -0.166 0.000 1.843 139 N CA -0.117 52.873 53.050 -0.099 0.000 0.945 139 N CB 1.278 39.718 38.487 -0.078 0.000 1.299 139 N HN 0.068 nan 8.380 nan 0.000 0.489 140 A N 1.652 124.371 122.820 -0.169 0.000 2.407 140 A HA 0.455 4.775 4.320 -0.000 0.000 0.248 140 A C -1.850 175.629 177.584 -0.175 0.000 1.082 140 A CA -0.790 51.133 52.037 -0.190 0.000 0.785 140 A CB 0.062 18.963 19.000 -0.165 0.000 1.020 140 A HN 0.143 nan 8.150 nan 0.000 0.489 141 P HA 0.133 nan 4.420 nan 0.000 0.272 141 P C -0.443 176.703 177.300 -0.258 0.000 1.240 141 P CA -0.222 62.751 63.100 -0.211 0.000 0.791 141 P CB 0.726 32.316 31.700 -0.184 0.000 0.978 142 D N -0.438 119.728 120.400 -0.390 0.000 2.289 142 D HA 0.093 4.733 4.640 -0.000 0.000 0.207 142 D C 0.459 176.563 176.300 -0.327 0.000 0.966 142 D CA 1.094 54.822 54.000 -0.453 0.000 0.868 142 D CB 0.219 40.473 40.800 -0.911 0.000 0.943 142 D HN 0.125 nan 8.370 nan 0.000 0.514 143 L N 0.200 121.241 121.223 -0.302 0.000 2.506 143 L HA 0.359 4.699 4.340 -0.000 0.000 0.257 143 L C -1.967 174.773 176.870 -0.216 0.000 0.964 143 L CA -0.721 54.013 54.840 -0.177 0.000 0.836 143 L CB 2.285 44.331 42.059 -0.021 0.000 1.384 143 L HN -0.331 nan 8.230 nan 0.000 0.410 144 I N 4.050 124.458 120.570 -0.269 0.000 2.378 144 I HA 0.605 4.775 4.170 -0.000 0.000 0.291 144 I C -0.596 175.349 176.117 -0.288 0.000 0.992 144 I CA -0.454 60.621 61.300 -0.376 0.000 1.154 144 I CB 1.889 39.468 38.000 -0.703 0.000 1.315 144 I HN 0.230 nan 8.210 nan 0.000 0.448 145 V N 7.249 127.008 119.914 -0.258 0.000 2.513 145 V HA 0.469 4.589 4.120 -0.000 0.000 0.299 145 V C -0.246 175.718 176.094 -0.217 0.000 1.035 145 V CA -0.652 61.465 62.300 -0.304 0.000 0.889 145 V CB 1.848 33.425 31.823 -0.411 0.000 0.988 145 V HN 0.405 nan 8.190 nan 0.000 0.440 146 L N 7.190 128.307 121.223 -0.176 0.000 2.435 146 L HA 0.412 4.751 4.340 -0.000 0.000 0.253 146 L C -2.288 174.609 176.870 0.045 0.000 1.087 146 L CA -1.307 53.529 54.840 -0.006 0.000 0.950 146 L CB 1.308 43.428 42.059 0.101 0.000 1.304 146 L HN 0.447 nan 8.230 nan 0.000 0.453 147 P HA 0.060 nan 4.420 nan 0.000 0.272 147 P C -0.113 177.375 177.300 0.313 0.000 1.223 147 P CA 0.071 63.295 63.100 0.207 0.000 0.784 147 P CB 0.964 32.803 31.700 0.232 0.000 0.923 148 H N -1.116 118.046 119.070 0.154 0.000 2.740 148 H HA 0.166 4.722 4.556 -0.000 0.000 0.265 148 H C 0.691 176.069 175.328 0.082 0.000 0.978 148 H CA -0.159 55.939 56.048 0.084 0.000 1.198 148 H CB 0.769 30.558 29.762 0.045 0.000 1.467 148 H HN 0.540 nan 8.280 nan 0.000 0.511 149 S N -1.623 114.218 115.700 0.236 0.000 2.615 149 S HA 0.014 4.483 4.470 -0.000 0.000 0.269 149 S C 0.312 175.031 174.600 0.198 0.000 1.161 149 S CA -0.814 57.499 58.200 0.189 0.000 0.817 149 S CB 2.020 65.322 63.200 0.169 0.000 1.131 149 S HN 0.276 nan 8.310 nan 0.000 0.467 150 H N 1.105 120.238 119.070 0.105 0.000 2.321 150 H HA -0.102 4.453 4.556 -0.000 0.000 0.295 150 H C 1.435 176.829 175.328 0.110 0.000 1.102 150 H CA 2.928 59.035 56.048 0.098 0.000 1.266 150 H CB -0.152 29.657 29.762 0.079 0.000 1.363 150 H HN 0.729 nan 8.280 nan 0.000 0.492 151 E N 0.434 120.691 120.200 0.096 0.000 2.110 151 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 151 E C 2.227 178.866 176.600 0.066 0.000 0.988 151 E CA 1.404 57.829 56.400 0.041 0.000 0.804 151 E CB -0.097 29.683 29.700 0.132 0.000 0.745 151 E HN 0.684 nan 8.360 nan 0.000 0.458 152 E N 0.015 120.323 120.200 0.181 0.000 2.150 152 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 152 E C 2.009 178.781 176.600 0.286 0.000 0.985 152 E CA 0.889 57.480 56.400 0.318 0.000 0.814 152 E CB 0.068 29.995 29.700 0.378 0.000 0.752 152 E HN 0.076 nan 8.360 nan 0.000 0.466 153 V N 1.680 121.686 119.914 0.153 0.000 2.295 153 V HA -0.274 3.845 4.120 -0.000 0.000 0.246 153 V C 2.069 178.165 176.094 0.004 0.000 1.049 153 V CA 1.877 64.232 62.300 0.091 0.000 1.024 153 V CB -0.504 31.342 31.823 0.037 0.000 0.648 153 V HN 0.242 nan 8.190 nan 0.000 0.447 154 E N -0.113 120.006 120.200 -0.134 0.000 2.070 154 E HA -0.321 4.029 4.350 -0.000 0.000 0.197 154 E C 2.415 178.958 176.600 -0.094 0.000 1.004 154 E CA 1.725 58.041 56.400 -0.141 0.000 0.805 154 E CB -0.212 29.367 29.700 -0.201 0.000 0.744 154 E HN 0.327 nan 8.360 nan 0.000 0.451 155 R N 0.984 121.399 120.500 -0.143 0.000 2.075 155 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 155 R C 2.172 178.424 176.300 -0.080 0.000 1.126 155 R CA 0.873 56.804 56.100 -0.281 0.000 0.963 155 R CB -0.668 29.123 30.300 -0.848 0.000 0.858 155 R HN 0.180 nan 8.270 nan 0.000 0.435 156 L N -0.150 121.151 121.223 0.130 0.000 2.046 156 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 156 L C 1.923 178.909 176.870 0.192 0.000 1.077 156 L CA 1.639 56.648 54.840 0.283 0.000 0.747 156 L CB -0.563 41.700 42.059 0.340 0.000 0.896 156 L HN 0.070 nan 8.230 nan 0.000 0.432 157 V N -0.416 119.566 119.914 0.113 0.000 2.358 157 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 157 V C 2.566 178.714 176.094 0.091 0.000 1.047 157 V CA 1.793 64.147 62.300 0.089 0.000 1.035 157 V CB -0.654 31.198 31.823 0.049 0.000 0.658 157 V HN 0.541 nan 8.190 nan 0.000 0.452 158 Q N -0.293 119.538 119.800 0.051 0.000 2.096 158 Q HA -0.246 4.094 4.340 -0.000 0.000 0.208 158 Q C 2.282 178.354 176.000 0.120 0.000 0.993 158 Q CA 1.929 57.761 55.803 0.050 0.000 0.862 158 Q CB -0.310 28.419 28.738 -0.015 0.000 0.915 158 Q HN 0.538 nan 8.270 nan 0.000 0.416 159 L N -0.321 121.001 121.223 0.165 0.000 2.072 159 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 159 L C 2.509 179.542 176.870 0.270 0.000 1.079 159 L CA 0.741 55.767 54.840 0.309 0.000 0.752 159 L CB -0.551 41.762 42.059 0.423 0.000 0.906 159 L HN 0.220 nan 8.230 nan 0.000 0.436 160 A N -0.422 122.491 122.820 0.156 0.000 1.908 160 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 160 A C 2.094 179.670 177.584 -0.014 0.000 1.181 160 A CA 2.119 54.112 52.037 -0.073 0.000 0.627 160 A CB -0.848 18.153 19.000 0.002 0.000 0.818 160 A HN 0.547 nan 8.150 nan 0.000 0.445 161 H N -0.317 118.745 119.070 -0.014 0.000 2.299 161 H HA -0.076 4.479 4.556 -0.000 0.000 0.302 161 H C 2.083 177.385 175.328 -0.045 0.000 1.078 161 H CA 2.116 58.150 56.048 -0.023 0.000 1.323 161 H CB -0.137 29.615 29.762 -0.016 0.000 1.381 161 H HN 0.426 nan 8.280 nan 0.000 0.498 162 K N -0.550 119.838 120.400 -0.019 0.000 2.089 162 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 162 K C 1.141 177.540 176.600 -0.335 0.000 1.048 162 K CA 1.992 58.169 56.287 -0.184 0.000 0.926 162 K CB -0.192 32.211 32.500 -0.162 0.000 0.714 162 K HN 0.427 nan 8.250 nan 0.000 0.448 163 Y N -0.019 120.198 120.300 -0.140 0.000 2.466 163 Y HA 0.114 4.664 4.550 -0.000 0.000 0.272 163 Y C 0.290 176.155 175.900 -0.059 0.000 1.169 163 Y CA -0.118 57.904 58.100 -0.130 0.000 1.285 163 Y CB 0.343 38.594 38.460 -0.349 0.000 1.078 163 Y HN 0.176 nan 8.280 nan 0.000 0.523 164 N N 0.735 119.414 118.700 -0.036 0.000 2.726 164 N HA -0.165 4.574 4.740 -0.000 0.000 0.253 164 N C -1.627 173.900 175.510 0.028 0.000 1.059 164 N CA 0.345 53.377 53.050 -0.031 0.000 0.701 164 N CB -1.253 37.217 38.487 -0.029 0.000 0.899 164 N HN 0.027 nan 8.380 nan 0.000 0.548 165 V N 1.323 121.208 119.914 -0.048 0.000 2.448 165 V HA 0.425 4.544 4.120 -0.000 0.000 0.295 165 V C 0.664 176.756 176.094 -0.003 0.000 1.025 165 V CA -0.908 61.376 62.300 -0.028 0.000 0.859 165 V CB 2.026 33.619 31.823 -0.383 0.000 0.988 165 V HN 0.085 nan 8.190 nan 0.000 0.431 166 V N 6.751 126.688 119.914 0.038 0.000 2.637 166 V HA 0.324 4.444 4.120 -0.000 0.000 0.296 166 V C 0.052 176.158 176.094 0.020 0.000 1.046 166 V CA 0.059 62.372 62.300 0.022 0.000 1.066 166 V CB 1.099 32.929 31.823 0.011 0.000 0.968 166 V HN 0.761 nan 8.190 nan 0.000 0.483 167 I N 3.556 124.142 120.570 0.027 0.000 2.465 167 I HA 0.676 4.846 4.170 -0.000 0.000 0.291 167 I C -0.775 175.359 176.117 0.029 0.000 1.014 167 I CA -0.555 60.764 61.300 0.033 0.000 1.093 167 I CB 1.817 39.848 38.000 0.051 0.000 1.267 167 I HN 0.332 nan 8.210 nan 0.000 0.431 168 I N 6.872 127.454 120.570 0.019 0.000 2.448 168 I HA 0.407 4.577 4.170 -0.000 0.000 0.281 168 I C -2.430 173.704 176.117 0.028 0.000 1.027 168 I CA -1.948 59.365 61.300 0.022 0.000 1.111 168 I CB 2.080 40.085 38.000 0.008 0.000 1.236 168 I HN 0.369 nan 8.210 nan 0.000 0.452 169 P HA 0.226 nan 4.420 nan 0.000 0.275 169 P C -0.965 176.357 177.300 0.037 0.000 1.227 169 P CA -0.418 62.703 63.100 0.036 0.000 0.781 169 P CB 1.261 32.981 31.700 0.034 0.000 0.906 170 M N 2.087 121.713 119.600 0.043 0.000 2.267 170 M HA 0.617 5.097 4.480 -0.000 0.000 0.289 170 M C -0.099 176.213 176.300 0.019 0.000 1.043 170 M CA -0.284 55.039 55.300 0.039 0.000 0.928 170 M CB 2.100 34.741 32.600 0.069 0.000 1.613 170 M HN 0.380 nan 8.290 nan 0.000 0.450 171 G N 2.067 110.862 108.800 -0.009 0.000 2.964 171 G HA2 0.348 4.308 3.960 -0.000 0.000 0.191 171 G HA3 0.348 4.308 3.960 -0.000 0.000 0.191 171 G C 0.673 175.550 174.900 -0.038 0.000 1.978 171 G CA 0.234 45.308 45.100 -0.044 0.000 0.861 171 G HN 0.914 nan 8.290 nan 0.000 0.584 172 G N -0.436 108.341 108.800 -0.038 0.000 2.985 172 G HA2 0.370 4.329 3.960 -0.000 0.000 0.209 172 G HA3 0.370 4.329 3.960 -0.000 0.000 0.209 172 G C 1.231 176.120 174.900 -0.019 0.000 1.165 172 G CA 0.850 45.932 45.100 -0.029 0.000 0.776 172 G HN 1.725 nan 8.290 nan 0.000 0.541 173 G N 0.609 109.409 108.800 0.001 0.000 2.356 173 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.296 173 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.296 173 G C 1.187 176.136 174.900 0.082 0.000 1.022 173 G CA 1.209 46.323 45.100 0.023 0.000 0.961 173 G HN 1.314 nan 8.290 nan 0.000 0.510 174 S N -1.113 114.665 115.700 0.129 0.000 2.524 174 S HA 0.125 4.595 4.470 -0.000 0.000 0.215 174 S C 0.895 175.646 174.600 0.252 0.000 0.986 174 S CA 0.485 58.832 58.200 0.244 0.000 0.911 174 S CB 0.045 63.446 63.200 0.335 0.000 0.805 174 S HN 1.166 nan 8.310 nan 0.000 0.501 175 N N 1.925 120.737 118.700 0.186 0.000 2.416 175 N HA 0.157 4.897 4.740 -0.000 0.000 0.246 175 N C 0.628 176.231 175.510 0.154 0.000 1.260 175 N CA -0.062 53.088 53.050 0.168 0.000 0.897 175 N CB 0.174 38.741 38.487 0.134 0.000 1.110 175 N HN 0.501 nan 8.380 nan 0.000 0.439 176 I N -1.344 119.310 120.570 0.139 0.000 3.914 176 I HA 0.197 4.367 4.170 -0.000 0.000 0.333 176 I C 0.260 176.436 176.117 0.099 0.000 1.449 176 I CA -0.545 60.826 61.300 0.118 0.000 1.135 176 I CB 0.251 38.316 38.000 0.109 0.000 1.073 176 I HN 0.486 nan 8.210 nan 0.000 0.401 177 V N -1.999 117.973 119.914 0.097 0.000 3.276 177 V HA 0.626 4.746 4.120 -0.000 0.000 0.319 177 V C 1.260 177.399 176.094 0.075 0.000 1.427 177 V CA 0.251 62.599 62.300 0.080 0.000 1.102 177 V CB -0.557 31.309 31.823 0.071 0.000 1.020 177 V HN 0.535 nan 8.190 nan 0.000 0.456 178 G N 0.591 109.444 108.800 0.088 0.000 2.198 178 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 178 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 178 G C 1.029 175.967 174.900 0.064 0.000 1.025 178 G CA 0.609 45.758 45.100 0.083 0.000 0.769 178 G HN 1.476 nan 8.290 nan 0.000 0.507 179 A N 0.012 122.871 122.820 0.066 0.000 1.972 179 A HA 0.182 4.501 4.320 -0.000 0.000 0.219 179 A C 2.288 179.900 177.584 0.046 0.000 1.169 179 A CA 1.935 54.005 52.037 0.056 0.000 0.635 179 A CB -0.288 18.750 19.000 0.063 0.000 0.810 179 A HN 1.602 nan 8.150 nan 0.000 0.446 180 I N -3.311 117.285 120.570 0.044 0.000 3.793 180 I HA 0.249 4.418 4.170 -0.000 0.000 0.315 180 I C 0.523 176.638 176.117 -0.003 0.000 1.275 180 I CA -0.035 61.280 61.300 0.025 0.000 1.214 180 I CB 0.039 38.054 38.000 0.026 0.000 1.018 180 I HN 0.156 nan 8.210 nan 0.000 0.439 181 E N 3.740 123.938 120.200 -0.003 0.000 2.217 181 E HA 0.254 4.604 4.350 -0.000 0.000 0.279 181 E C -2.078 174.499 176.600 -0.039 0.000 1.068 181 E CA -2.259 54.117 56.400 -0.041 0.000 0.882 181 E CB 0.595 30.283 29.700 -0.020 0.000 1.039 181 E HN 0.184 nan 8.360 nan 0.000 0.418 182 P HA -0.088 nan 4.420 nan 0.000 0.260 182 P C -0.391 176.885 177.300 -0.041 0.000 1.185 182 P CA -0.011 63.054 63.100 -0.059 0.000 0.763 182 P CB 0.448 32.092 31.700 -0.093 0.000 0.776 187 R N 0.189 120.692 120.500 0.005 0.000 2.649 187 R HA 0.400 4.740 4.340 -0.000 0.000 0.270 187 R C -0.550 175.795 176.300 0.075 0.000 1.105 187 R CA -0.703 55.416 56.100 0.032 0.000 1.193 187 R CB 0.173 30.496 30.300 0.038 0.000 1.120 187 R HN 0.062 nan 8.270 nan 0.000 0.561 188 F N 1.025 120.963 119.950 -0.020 0.000 2.580 188 F HA -0.101 4.426 4.527 -0.000 0.000 0.398 188 F C 0.570 176.387 175.800 0.030 0.000 1.023 188 F CA 1.164 59.191 58.000 0.045 0.000 1.188 188 F CB 0.352 39.467 39.000 0.191 0.000 1.005 188 F HN 0.256 nan 8.300 nan 0.000 0.546 189 T N 5.508 119.844 114.554 -0.364 0.000 2.829 189 T HA 0.665 5.015 4.350 -0.000 0.000 0.280 189 T C -1.270 173.256 174.700 -0.291 0.000 0.999 189 T CA -0.732 61.231 62.100 -0.229 0.000 0.983 189 T CB 1.121 69.917 68.868 -0.120 0.000 0.968 189 T HN 0.352 nan 8.240 nan 0.000 0.446 190 V N 4.342 124.195 119.914 -0.102 0.000 2.409 190 V HA 0.567 4.687 4.120 -0.000 0.000 0.291 190 V C 0.341 176.403 176.094 -0.054 0.000 1.020 190 V CA -0.857 61.413 62.300 -0.051 0.000 0.848 190 V CB 1.695 33.581 31.823 0.105 0.000 0.990 190 V HN 1.046 nan 8.190 nan 0.000 0.430 191 S N 6.227 121.870 115.700 -0.096 0.000 2.465 191 S HA 0.556 5.026 4.470 -0.000 0.000 0.279 191 S C -0.382 174.178 174.600 -0.066 0.000 1.201 191 S CA -0.485 57.678 58.200 -0.062 0.000 1.053 191 S CB 0.071 63.231 63.200 -0.065 0.000 0.953 191 S HN 0.533 nan 8.310 nan 0.000 0.488 192 I N 4.635 125.199 120.570 -0.010 0.000 2.307 192 I HA 0.217 4.387 4.170 -0.000 0.000 0.287 192 I C 0.038 176.174 176.117 0.032 0.000 1.054 192 I CA -0.587 60.707 61.300 -0.011 0.000 1.218 192 I CB 0.886 38.894 38.000 0.013 0.000 1.398 192 I HN 0.547 nan 8.210 nan 0.000 0.475 193 D N 7.452 127.874 120.400 0.037 0.000 2.339 193 D HA 0.118 4.758 4.640 -0.000 0.000 0.256 193 D C 0.754 177.107 176.300 0.088 0.000 1.214 193 D CA -0.177 53.895 54.000 0.119 0.000 0.877 193 D CB 1.076 42.001 40.800 0.209 0.000 1.111 193 D HN 0.346 nan 8.370 nan 0.000 0.478 194 M N 3.372 123.014 119.600 0.068 0.000 2.628 194 M HA 0.052 4.531 4.480 -0.000 0.000 0.232 194 M C 1.371 177.701 176.300 0.050 0.000 1.128 194 M CA 0.322 55.653 55.300 0.051 0.000 1.040 194 M CB -0.378 32.232 32.600 0.016 0.000 1.608 194 M HN 0.308 nan 8.290 nan 0.000 0.507 195 R N -0.319 120.225 120.500 0.074 0.000 2.297 195 R HA 0.095 4.434 4.340 -0.000 0.000 0.197 195 R C 1.722 178.061 176.300 0.065 0.000 0.943 195 R CA 0.267 56.398 56.100 0.053 0.000 1.038 195 R CB 0.247 30.585 30.300 0.064 0.000 0.957 195 R HN 0.356 nan 8.270 nan 0.000 0.484 196 R N -0.313 120.247 120.500 0.100 0.000 2.280 196 R HA 0.175 4.514 4.340 -0.000 0.000 0.195 196 R C 0.377 176.698 176.300 0.035 0.000 0.935 196 R CA 0.349 56.500 56.100 0.085 0.000 1.033 196 R CB 0.293 30.679 30.300 0.142 0.000 0.964 196 R HN 0.055 nan 8.270 nan 0.000 0.489 197 M N 2.686 122.317 119.600 0.051 0.000 2.852 197 M HA 0.076 4.556 4.480 -0.000 0.000 0.321 197 M C -0.079 176.215 176.300 -0.009 0.000 1.337 197 M CA -0.104 55.216 55.300 0.034 0.000 1.406 197 M CB 0.587 33.225 32.600 0.063 0.000 1.152 197 M HN -0.007 nan 8.290 nan 0.000 0.508 198 N N 0.595 119.281 118.700 -0.024 0.000 2.451 198 N HA 0.147 4.887 4.740 -0.000 0.000 0.271 198 N C -0.801 174.679 175.510 -0.050 0.000 1.410 198 N CA -0.399 52.621 53.050 -0.049 0.000 0.884 198 N CB 0.613 39.073 38.487 -0.045 0.000 1.332 198 N HN 0.239 nan 8.380 nan 0.000 0.498 199 K N 0.601 120.976 120.400 -0.043 0.000 2.138 199 K HA 0.355 4.674 4.320 -0.000 0.000 0.263 199 K C -0.443 176.122 176.600 -0.058 0.000 0.965 199 K CA -0.757 55.506 56.287 -0.040 0.000 0.868 199 K CB 2.867 35.352 32.500 -0.025 0.000 1.083 199 K HN -0.105 nan 8.250 nan 0.000 0.443 200 V N 5.265 125.145 119.914 -0.057 0.000 2.521 200 V HA -0.015 4.104 4.120 -0.000 0.000 0.286 200 V C 1.685 177.736 176.094 -0.072 0.000 1.034 200 V CA 0.281 62.531 62.300 -0.084 0.000 1.045 200 V CB 0.518 32.306 31.823 -0.059 0.000 0.974 200 V HN 0.698 nan 8.190 nan 0.000 0.480 201 L N 4.879 126.015 121.223 -0.146 0.000 2.202 201 L HA 0.208 4.548 4.340 -0.000 0.000 0.205 201 L C 0.548 177.463 176.870 0.075 0.000 1.083 201 L CA 0.775 55.571 54.840 -0.074 0.000 0.790 201 L CB 0.051 42.040 42.059 -0.116 0.000 0.942 201 L HN 0.751 nan 8.230 nan 0.000 0.452 202 W N -2.295 119.008 121.300 0.006 0.000 3.153 202 W HA 0.607 5.267 4.660 -0.000 0.000 0.316 202 W C -2.009 174.513 176.519 0.005 0.000 1.255 202 W CA -0.882 56.466 57.345 0.005 0.000 1.192 202 W CB 1.119 30.582 29.460 0.004 0.000 1.400 202 W HN -0.533 nan 8.180 nan 0.000 0.568 203 V N 1.887 122.037 119.914 0.393 0.000 2.540 203 V HA 0.223 4.343 4.120 -0.000 0.000 0.302 203 V C -0.976 175.343 176.094 0.374 0.000 1.035 203 V CA -0.152 62.337 62.300 0.316 0.000 0.873 203 V CB 1.691 33.592 31.823 0.131 0.000 0.992 203 V HN 0.486 nan 8.190 nan 0.000 0.428 204 D N 3.504 124.154 120.400 0.416 0.000 2.441 204 D HA 0.374 5.014 4.640 -0.000 0.000 0.231 204 D C 0.909 177.295 176.300 0.143 0.000 1.073 204 D CA -0.441 53.687 54.000 0.213 0.000 0.850 204 D CB 1.268 42.164 40.800 0.161 0.000 1.062 204 D HN 0.422 nan 8.370 nan 0.000 0.524 205 R N 2.410 122.962 120.500 0.087 0.000 2.210 205 R HA 0.158 4.498 4.340 -0.000 0.000 0.203 205 R C 1.881 178.213 176.300 0.054 0.000 1.010 205 R CA 0.139 56.278 56.100 0.065 0.000 1.008 205 R CB 0.584 30.910 30.300 0.044 0.000 0.923 205 R HN 0.296 nan 8.270 nan 0.000 0.469 206 R N 0.810 121.336 120.500 0.043 0.000 2.073 206 R HA -0.082 4.257 4.340 -0.000 0.000 0.234 206 R C 1.637 177.965 176.300 0.047 0.000 1.134 206 R CA 1.112 57.233 56.100 0.034 0.000 0.952 206 R CB 0.050 30.360 30.300 0.016 0.000 0.850 206 R HN 0.121 nan 8.270 nan 0.000 0.433 207 E N -0.168 120.067 120.200 0.059 0.000 2.435 207 E HA 0.016 4.366 4.350 -0.000 0.000 0.195 207 E C 0.237 176.895 176.600 0.097 0.000 1.029 207 E CA 0.072 56.517 56.400 0.075 0.000 0.865 207 E CB 0.312 30.062 29.700 0.083 0.000 0.833 207 E HN 0.195 nan 8.360 nan 0.000 0.510 208 M N 1.202 120.862 119.600 0.100 0.000 2.350 208 M HA -0.155 4.325 4.480 -0.000 0.000 0.190 208 M C -0.205 176.165 176.300 0.116 0.000 0.710 208 M CA 0.936 56.296 55.300 0.100 0.000 0.495 208 M CB -2.799 29.858 32.600 0.094 0.000 1.136 208 M HN 0.140 nan 8.290 nan 0.000 0.901 209 T N -1.873 112.778 114.554 0.161 0.000 2.896 209 T HA 0.935 5.285 4.350 -0.000 0.000 0.297 209 T C -0.546 174.246 174.700 0.154 0.000 1.108 209 T CA -0.278 61.923 62.100 0.168 0.000 1.004 209 T CB 2.820 71.836 68.868 0.247 0.000 1.159 209 T HN 0.880 nan 8.240 nan 0.000 0.499 210 A N 0.690 123.464 122.820 -0.078 0.000 2.381 210 A HA 0.670 4.990 4.320 -0.000 0.000 0.299 210 A C -0.136 177.021 177.584 -0.712 0.000 1.049 210 A CA -0.849 51.002 52.037 -0.310 0.000 0.715 210 A CB 0.970 19.876 19.000 -0.157 0.000 1.222 210 A HN 1.249 nan 8.150 nan 0.000 0.428 211 C N 3.626 122.022 119.300 -1.507 0.000 2.415 211 C HA 0.760 5.220 4.460 -0.000 0.000 0.369 211 C C -0.334 174.291 174.990 -0.607 0.000 1.279 211 C CA -0.143 58.187 59.018 -1.147 0.000 1.886 211 C CB -1.776 24.988 27.740 -1.627 0.000 2.468 211 C HN 0.571 nan 8.230 nan 0.000 0.553 212 I N 5.894 126.263 120.570 -0.336 0.000 2.534 212 I HA 0.277 4.447 4.170 -0.000 0.000 0.288 212 I C -0.275 175.759 176.117 -0.138 0.000 1.077 212 I CA -0.248 60.927 61.300 -0.207 0.000 1.051 212 I CB 1.772 39.677 38.000 -0.158 0.000 1.234 212 I HN 0.591 nan 8.210 nan 0.000 0.425 213 Q N 3.707 123.445 119.800 -0.103 0.000 2.311 213 Q HA 0.085 4.425 4.340 -0.000 0.000 0.272 213 Q C 1.165 177.114 176.000 -0.086 0.000 1.012 213 Q CA -0.170 55.597 55.803 -0.059 0.000 0.891 213 Q CB 1.684 30.405 28.738 -0.028 0.000 1.201 213 Q HN 0.750 nan 8.270 nan 0.000 0.391 214 V N 0.282 120.148 119.914 -0.080 0.000 3.541 214 V HA 0.099 4.219 4.120 -0.000 0.000 0.267 214 V C 1.367 177.365 176.094 -0.159 0.000 1.213 214 V CA 1.345 63.564 62.300 -0.135 0.000 1.149 214 V CB -0.297 31.447 31.823 -0.132 0.000 0.822 214 V HN 0.872 nan 8.190 nan 0.000 0.462 215 G N 0.369 109.107 108.800 -0.103 0.000 2.679 215 G HA2 0.011 3.971 3.960 -0.000 0.000 0.212 215 G HA3 0.011 3.971 3.960 -0.000 0.000 0.212 215 G C 0.719 175.534 174.900 -0.142 0.000 1.137 215 G CA 0.143 45.183 45.100 -0.100 0.000 0.787 215 G HN 0.572 nan 8.290 nan 0.000 0.534 216 I N 2.445 122.915 120.570 -0.167 0.000 2.741 216 I HA 0.025 4.195 4.170 -0.000 0.000 0.288 216 I C 0.605 176.546 176.117 -0.293 0.000 1.192 216 I CA -0.480 60.707 61.300 -0.188 0.000 1.426 216 I CB 0.530 38.433 38.000 -0.162 0.000 1.367 216 I HN 0.001 nan 8.210 nan 0.000 0.563 217 M N 6.396 125.837 119.600 -0.265 0.000 2.240 217 M HA 0.139 4.619 4.480 -0.000 0.000 0.333 217 M C 1.504 177.556 176.300 -0.415 0.000 1.110 217 M CA 0.154 55.245 55.300 -0.349 0.000 1.173 217 M CB 0.051 32.474 32.600 -0.295 0.000 1.458 217 M HN 0.759 nan 8.290 nan 0.000 0.458 218 G N 2.342 110.798 108.800 -0.572 0.000 2.491 218 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.218 218 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.218 218 G C -1.145 173.383 174.900 -0.620 0.000 1.180 218 G CA 0.790 45.448 45.100 -0.738 0.000 0.774 218 G HN 0.560 nan 8.290 nan 0.000 0.562 219 P HA 0.022 nan 4.420 nan 0.000 0.219 219 P C 1.466 178.736 177.300 -0.050 0.000 1.150 219 P CA 1.421 64.438 63.100 -0.139 0.000 0.814 219 P CB 0.122 31.727 31.700 -0.158 0.000 0.787 220 E N -0.108 120.018 120.200 -0.123 0.000 2.072 220 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 220 E C 1.818 178.395 176.600 -0.039 0.000 0.985 220 E CA 0.763 57.119 56.400 -0.073 0.000 0.801 220 E CB -1.192 28.451 29.700 -0.095 0.000 0.750 220 E HN -0.042 nan 8.360 nan 0.000 0.452 221 L N 1.284 122.472 121.223 -0.058 0.000 1.971 221 L HA -0.189 4.151 4.340 -0.000 0.000 0.215 221 L C 1.899 178.809 176.870 0.066 0.000 1.072 221 L CA 2.142 56.977 54.840 -0.008 0.000 0.758 221 L CB -0.851 41.204 42.059 -0.006 0.000 0.889 221 L HN 0.149 nan 8.230 nan 0.000 0.433 222 E N -0.102 120.185 120.200 0.146 0.000 2.204 222 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 222 E C 2.120 178.794 176.600 0.124 0.000 0.990 222 E CA 1.172 57.678 56.400 0.176 0.000 0.821 222 E CB -0.177 29.701 29.700 0.296 0.000 0.750 222 E HN 0.629 nan 8.360 nan 0.000 0.477 223 K N 0.640 121.092 120.400 0.088 0.000 2.031 223 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 223 K C 2.051 178.699 176.600 0.080 0.000 1.049 223 K CA 0.836 57.166 56.287 0.071 0.000 0.939 223 K CB 0.204 32.726 32.500 0.036 0.000 0.717 223 K HN -0.115 nan 8.250 nan 0.000 0.438 224 Q N 1.003 120.832 119.800 0.048 0.000 2.096 224 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 224 Q C 2.253 178.278 176.000 0.042 0.000 0.982 224 Q CA 1.336 57.160 55.803 0.035 0.000 0.850 224 Q CB -0.398 28.345 28.738 0.008 0.000 0.901 224 Q HN 0.402 nan 8.270 nan 0.000 0.422 225 L N -0.109 121.141 121.223 0.045 0.000 2.083 225 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 225 L C 2.638 179.537 176.870 0.048 0.000 1.083 225 L CA 1.206 56.064 54.840 0.030 0.000 0.752 225 L CB -0.634 41.432 42.059 0.012 0.000 0.899 225 L HN 0.383 nan 8.230 nan 0.000 0.433 226 H N 1.287 120.357 119.070 0.000 0.000 2.353 226 H HA -0.152 4.404 4.556 -0.000 0.000 0.300 226 H C 2.029 177.364 175.328 0.011 0.000 1.090 226 H CA 1.448 57.499 56.048 0.006 0.000 1.327 226 H CB 0.265 30.037 29.762 0.018 0.000 1.383 226 H HN 0.263 nan 8.280 nan 0.000 0.508 227 K N 0.228 120.676 120.400 0.081 0.000 2.228 227 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 227 K C 1.488 178.076 176.600 -0.021 0.000 1.045 227 K CA 1.384 57.688 56.287 0.029 0.000 0.931 227 K CB -0.017 32.511 32.500 0.045 0.000 0.727 227 K HN 0.515 nan 8.250 nan 0.000 0.458 228 Q N -0.904 118.879 119.800 -0.028 0.000 2.188 228 Q HA 0.126 4.466 4.340 -0.000 0.000 0.212 228 Q C 0.398 176.364 176.000 -0.056 0.000 0.846 228 Q CA 0.136 55.924 55.803 -0.024 0.000 0.989 228 Q CB 1.289 30.033 28.738 0.010 0.000 1.114 228 Q HN 0.462 nan 8.270 nan 0.000 0.488 229 G N 0.695 109.415 108.800 -0.132 0.000 2.148 229 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.254 229 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.254 229 G C 0.239 175.071 174.900 -0.113 0.000 0.981 229 G CA 0.513 45.519 45.100 -0.157 0.000 0.670 229 G HN 0.430 nan 8.290 nan 0.000 0.528 230 V N -3.622 116.234 119.914 -0.096 0.000 3.158 230 V HA 0.994 5.114 4.120 -0.000 0.000 0.315 230 V C -0.010 175.999 176.094 -0.142 0.000 1.148 230 V CA -0.041 62.197 62.300 -0.105 0.000 1.042 230 V CB 1.977 33.753 31.823 -0.078 0.000 1.101 230 V HN 1.382 nan 8.190 nan 0.000 0.448 231 S N -0.347 115.144 115.700 -0.348 0.000 2.547 231 S HA 0.596 5.066 4.470 -0.000 0.000 0.270 231 S C -0.301 173.925 174.600 -0.623 0.000 1.150 231 S CA -0.063 57.887 58.200 -0.418 0.000 0.850 231 S CB 1.800 64.779 63.200 -0.369 0.000 1.118 231 S HN 1.198 nan 8.310 nan 0.000 0.461 232 L N 4.232 125.314 121.223 -0.235 0.000 2.200 232 L HA 0.538 4.878 4.340 -0.000 0.000 0.200 232 L C 1.773 178.655 176.870 0.020 0.000 1.072 232 L CA 2.403 57.205 54.840 -0.062 0.000 0.787 232 L CB -0.778 41.362 42.059 0.135 0.000 0.957 232 L HN 1.367 nan 8.230 nan 0.000 0.459 233 G N -1.400 107.435 108.800 0.058 0.000 2.141 233 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.242 233 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.242 233 G C 0.094 175.096 174.900 0.170 0.000 0.982 233 G CA 0.471 45.614 45.100 0.072 0.000 0.662 233 G HN 0.620 nan 8.290 nan 0.000 0.527 234 H N 0.693 119.783 119.070 0.033 0.000 2.668 234 H HA 0.569 5.125 4.556 -0.000 0.000 0.303 234 H C -0.627 174.570 175.328 -0.218 0.000 1.074 234 H CA -0.038 55.927 56.048 -0.139 0.000 1.406 234 H CB 1.311 30.875 29.762 -0.330 0.000 1.442 234 H HN 0.086 nan 8.280 nan 0.000 0.482 235 D N 7.013 126.998 120.400 -0.691 0.000 2.621 235 D HA 0.208 4.848 4.640 -0.000 0.000 0.274 235 D C -2.872 173.279 176.300 -0.248 0.000 1.215 235 D CA -1.865 51.916 54.000 -0.364 0.000 0.810 235 D CB 0.732 41.432 40.800 -0.167 0.000 1.248 235 D HN 0.340 nan 8.370 nan 0.000 0.517 236 P HA 0.194 nan 4.420 nan 0.000 0.274 236 P C 0.377 177.854 177.300 0.295 0.000 1.246 236 P CA -0.238 62.849 63.100 -0.021 0.000 0.795 236 P CB 1.126 32.779 31.700 -0.078 0.000 1.006 237 D N -0.340 120.263 120.400 0.337 0.000 2.264 237 D HA -0.094 4.546 4.640 -0.000 0.000 0.208 237 D C 1.392 177.889 176.300 0.327 0.000 0.966 237 D CA 1.345 55.522 54.000 0.295 0.000 0.864 237 D CB -0.361 40.493 40.800 0.091 0.000 0.933 237 D HN 0.385 nan 8.370 nan 0.000 0.499 238 S N -0.449 115.448 115.700 0.327 0.000 2.710 238 S HA 0.011 4.481 4.470 -0.000 0.000 0.224 238 S C 1.557 176.393 174.600 0.393 0.000 0.948 238 S CA -0.632 57.850 58.200 0.470 0.000 0.949 238 S CB -0.766 62.742 63.200 0.513 0.000 0.778 238 S HN 0.215 nan 8.310 nan 0.000 0.498 239 F N 2.892 122.890 119.950 0.080 0.000 2.115 239 F HA -0.189 4.337 4.527 -0.000 0.000 0.300 239 F C 2.020 177.771 175.800 -0.081 0.000 1.092 239 F CA 2.023 60.036 58.000 0.022 0.000 1.245 239 F CB -0.355 38.566 39.000 -0.132 0.000 0.995 239 F HN 0.272 nan 8.300 nan 0.000 0.481 240 E N -0.972 118.987 120.200 -0.403 0.000 2.110 240 E HA -0.174 4.175 4.350 -0.000 0.000 0.193 240 E C 0.743 176.669 176.600 -1.122 0.000 0.988 240 E CA 1.149 57.072 56.400 -0.794 0.000 0.804 240 E CB -0.215 29.047 29.700 -0.730 0.000 0.745 240 E HN 0.458 nan 8.360 nan 0.000 0.458 241 F N 0.039 119.885 119.950 -0.172 0.000 2.850 241 F HA 0.207 4.733 4.527 -0.000 0.000 0.329 241 F C 0.085 175.778 175.800 -0.177 0.000 1.182 241 F CA -0.536 57.284 58.000 -0.301 0.000 1.270 241 F CB 0.679 39.257 39.000 -0.703 0.000 0.979 241 F HN -0.184 nan 8.300 nan 0.000 0.506 242 S N -1.294 114.398 115.700 -0.014 0.000 2.671 242 S HA 0.862 5.332 4.470 -0.000 0.000 0.299 242 S C -0.219 174.209 174.600 -0.287 0.000 1.116 242 S CA -0.594 57.615 58.200 0.016 0.000 0.912 242 S CB 2.196 65.604 63.200 0.347 0.000 1.130 242 S HN 0.099 nan 8.310 nan 0.000 0.501 243 T N -1.214 113.050 114.554 -0.485 0.000 2.932 243 T HA 0.545 4.895 4.350 -0.000 0.000 0.289 243 T C 0.874 174.814 174.700 -1.268 0.000 1.039 243 T CA -0.793 60.878 62.100 -0.715 0.000 1.024 243 T CB 1.187 69.825 68.868 -0.383 0.000 1.090 243 T HN 0.581 nan 8.240 nan 0.000 0.496 244 L N 2.414 122.968 121.223 -1.115 0.000 2.013 244 L HA 0.119 4.459 4.340 -0.000 0.000 0.212 244 L C 2.519 179.144 176.870 -0.408 0.000 1.073 244 L CA 2.819 57.166 54.840 -0.820 0.000 0.753 244 L CB -1.361 40.448 42.059 -0.416 0.000 0.890 244 L HN 0.987 nan 8.230 nan 0.000 0.432 245 G N -1.225 107.384 108.800 -0.318 0.000 2.440 245 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 245 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 245 G C 1.532 176.348 174.900 -0.139 0.000 1.154 245 G CA 0.665 45.646 45.100 -0.198 0.000 0.767 245 G HN 0.637 nan 8.290 nan 0.000 0.552 246 G N -0.024 108.683 108.800 -0.155 0.000 2.442 246 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 246 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 246 G C 1.573 176.558 174.900 0.141 0.000 1.141 246 G CA 1.020 46.108 45.100 -0.019 0.000 0.763 246 G HN 0.416 nan 8.290 nan 0.000 0.554 247 W N 0.723 122.025 121.300 0.005 0.000 2.381 247 W HA 0.150 4.810 4.660 -0.000 0.000 0.301 247 W C 2.495 178.969 176.519 -0.073 0.000 1.205 247 W CA 0.092 57.442 57.345 0.008 0.000 1.285 247 W CB -1.289 28.180 29.460 0.015 0.000 1.133 247 W HN 0.169 nan 8.180 nan 0.000 0.521 248 L N 0.264 121.536 121.223 0.082 0.000 2.027 248 L HA -0.134 4.206 4.340 -0.000 0.000 0.206 248 L C 2.595 179.421 176.870 -0.073 0.000 1.074 248 L CA 1.600 56.388 54.840 -0.087 0.000 0.745 248 L CB -1.266 40.616 42.059 -0.295 0.000 0.898 248 L HN -0.114 nan 8.230 nan 0.000 0.433 249 A N -0.542 122.252 122.820 -0.043 0.000 2.119 249 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 249 A C 2.131 179.739 177.584 0.041 0.000 1.153 249 A CA 1.710 53.742 52.037 -0.009 0.000 0.692 249 A CB -0.572 18.427 19.000 -0.002 0.000 0.799 249 A HN 0.518 nan 8.150 nan 0.000 0.458 250 T N -6.411 108.187 114.554 0.072 0.000 3.044 250 T HA 0.163 4.513 4.350 -0.000 0.000 0.260 250 T C 0.464 175.215 174.700 0.085 0.000 1.019 250 T CA 0.340 62.494 62.100 0.089 0.000 0.921 250 T CB -1.140 67.805 68.868 0.128 0.000 1.053 250 T HN 0.561 nan 8.240 nan 0.000 0.533 251 C N 4.050 123.394 119.300 0.073 0.000 2.977 251 C HA -0.100 4.360 4.460 -0.000 0.000 0.252 251 C C 1.083 176.119 174.990 0.076 0.000 1.310 251 C CA 0.305 59.358 59.018 0.057 0.000 2.393 251 C CB -3.197 24.573 27.740 0.049 0.000 1.512 251 C HN 0.936 nan 8.230 nan 0.000 0.453 252 S N 1.022 116.798 115.700 0.126 0.000 2.572 252 S HA 0.490 4.960 4.470 -0.000 0.000 0.279 252 S C 0.404 175.095 174.600 0.151 0.000 1.341 252 S CA 0.098 58.392 58.200 0.158 0.000 1.043 252 S CB 1.189 64.526 63.200 0.228 0.000 0.887 252 S HN 1.488 nan 8.310 nan 0.000 0.516 253 S N 1.677 117.412 115.700 0.058 0.000 2.580 253 S HA 0.655 5.125 4.470 -0.000 0.000 0.274 253 S C 0.289 174.756 174.600 -0.220 0.000 1.329 253 S CA -0.374 57.801 58.200 -0.041 0.000 1.036 253 S CB 0.550 63.665 63.200 -0.141 0.000 0.919 253 S HN 1.273 nan 8.310 nan 0.000 0.515 254 G N 0.277 108.913 108.800 -0.274 0.000 2.524 254 G HA2 0.545 4.505 3.960 -0.000 0.000 0.310 254 G HA3 0.545 4.505 3.960 -0.000 0.000 0.310 254 G C -0.222 174.481 174.900 -0.329 0.000 1.279 254 G CA -0.753 44.024 45.100 -0.540 0.000 0.974 254 G HN 0.857 nan 8.290 nan 0.000 0.484 255 H N 0.387 119.429 119.070 -0.046 0.000 2.520 255 H HA 0.159 4.714 4.556 -0.000 0.000 0.284 255 H C 0.477 175.791 175.328 -0.023 0.000 1.037 255 H CA 0.278 56.310 56.048 -0.027 0.000 1.168 255 H CB 1.152 30.834 29.762 -0.133 0.000 1.497 255 H HN 0.534 nan 8.280 nan 0.000 0.547 256 Q N 0.327 120.169 119.800 0.071 0.000 2.141 256 Q HA 0.092 4.432 4.340 -0.000 0.000 0.248 256 Q C 1.383 177.408 176.000 0.042 0.000 0.834 256 Q CA -0.116 55.725 55.803 0.062 0.000 1.096 256 Q CB 0.925 29.767 28.738 0.174 0.000 1.189 256 Q HN 0.275 nan 8.270 nan 0.000 0.471 257 S N -0.120 115.609 115.700 0.050 0.000 2.383 257 S HA -0.187 4.283 4.470 -0.000 0.000 0.227 257 S C 1.085 175.678 174.600 -0.010 0.000 1.026 257 S CA 1.547 59.776 58.200 0.048 0.000 0.981 257 S CB -0.245 62.980 63.200 0.041 0.000 0.818 257 S HN 0.334 nan 8.310 nan 0.000 0.472 258 D N 1.922 122.300 120.400 -0.037 0.000 2.228 258 D HA -0.110 4.530 4.640 -0.000 0.000 0.203 258 D C 1.841 178.049 176.300 -0.153 0.000 0.988 258 D CA 1.509 55.463 54.000 -0.077 0.000 0.864 258 D CB -0.101 40.653 40.800 -0.076 0.000 0.928 258 D HN 0.553 nan 8.370 nan 0.000 0.469 259 K N -0.726 119.509 120.400 -0.274 0.000 2.190 259 K HA 0.025 4.345 4.320 -0.000 0.000 0.202 259 K C 0.729 177.058 176.600 -0.452 0.000 1.045 259 K CA 0.672 56.658 56.287 -0.501 0.000 0.976 259 K CB 0.097 32.070 32.500 -0.878 0.000 0.849 259 K HN 0.098 nan 8.250 nan 0.000 0.468 260 Y N 0.278 120.552 120.300 -0.043 0.000 2.467 260 Y HA 0.421 4.970 4.550 -0.000 0.000 0.250 260 Y C 0.656 176.578 175.900 0.037 0.000 1.155 260 Y CA -0.217 57.873 58.100 -0.016 0.000 1.249 260 Y CB 0.681 39.142 38.460 0.003 0.000 1.146 260 Y HN 0.276 nan 8.280 nan 0.000 0.524 261 G N 0.462 109.336 108.800 0.124 0.000 2.756 261 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.678 261 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.678 261 G C -0.976 173.988 174.900 0.107 0.000 1.349 261 G CA -0.789 44.369 45.100 0.096 0.000 0.847 261 G HN 0.063 nan 8.290 nan 0.000 0.548 262 D N -0.913 119.530 120.400 0.070 0.000 2.383 262 D HA 0.360 5.000 4.640 -0.000 0.000 0.248 262 D C 1.754 178.064 176.300 0.017 0.000 1.170 262 D CA -0.184 53.848 54.000 0.054 0.000 0.977 262 D CB 1.416 42.233 40.800 0.029 0.000 1.120 262 D HN 0.359 nan 8.370 nan 0.000 0.481 263 I N 0.982 121.495 120.570 -0.095 0.000 2.286 263 I HA -0.267 3.902 4.170 -0.000 0.000 0.248 263 I C 1.715 177.809 176.117 -0.038 0.000 1.115 263 I CA 1.655 62.835 61.300 -0.199 0.000 1.392 263 I CB -0.107 37.604 38.000 -0.483 0.000 1.065 263 I HN 0.323 nan 8.210 nan 0.000 0.418 264 E N 0.627 120.835 120.200 0.014 0.000 2.097 264 E HA -0.259 4.091 4.350 -0.000 0.000 0.196 264 E C 1.808 178.464 176.600 0.093 0.000 1.000 264 E CA 1.810 58.256 56.400 0.077 0.000 0.804 264 E CB -0.425 29.374 29.700 0.165 0.000 0.740 264 E HN 0.552 nan 8.360 nan 0.000 0.454 265 D N -0.150 120.304 120.400 0.089 0.000 2.149 265 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 265 D C 1.827 178.181 176.300 0.091 0.000 0.972 265 D CA 0.998 55.054 54.000 0.093 0.000 0.835 265 D CB -0.155 40.695 40.800 0.084 0.000 0.966 265 D HN 0.266 nan 8.370 nan 0.000 0.476 266 M N 0.507 120.157 119.600 0.082 0.000 2.419 266 M HA 0.038 4.517 4.480 -0.000 0.000 0.264 266 M C 0.909 177.262 176.300 0.089 0.000 1.082 266 M CA 0.350 55.705 55.300 0.091 0.000 1.119 266 M CB 0.187 32.840 32.600 0.088 0.000 1.398 266 M HN -0.177 nan 8.290 nan 0.000 0.453 267 A N 0.930 123.804 122.820 0.090 0.000 2.457 267 A HA 0.338 4.658 4.320 -0.000 0.000 0.298 267 A C 1.190 178.851 177.584 0.129 0.000 1.288 267 A CA -0.372 51.745 52.037 0.134 0.000 0.956 267 A CB -0.094 19.012 19.000 0.177 0.000 1.135 267 A HN 0.140 nan 8.150 nan 0.000 0.535 268 V N 2.509 122.492 119.914 0.114 0.000 2.270 268 V HA -0.034 4.085 4.120 -0.000 0.000 0.245 268 V C 1.373 177.497 176.094 0.050 0.000 1.043 268 V CA 2.159 64.510 62.300 0.084 0.000 1.014 268 V CB -0.813 31.064 31.823 0.091 0.000 0.645 268 V HN 1.099 nan 8.190 nan 0.000 0.447 269 S N -0.696 115.050 115.700 0.077 0.000 2.636 269 S HA 0.747 5.217 4.470 -0.000 0.000 0.268 269 S C -1.175 173.481 174.600 0.094 0.000 1.159 269 S CA -0.687 57.478 58.200 -0.059 0.000 0.815 269 S CB 2.315 65.480 63.200 -0.058 0.000 1.130 269 S HN 0.678 nan 8.310 nan 0.000 0.471 270 F N -2.077 117.874 119.950 0.001 0.000 2.799 270 F HA 0.726 5.253 4.527 -0.000 0.000 0.316 270 F C -1.464 174.338 175.800 0.004 0.000 1.155 270 F CA -1.280 56.716 58.000 -0.008 0.000 0.916 270 F CB 0.937 39.932 39.000 -0.009 0.000 1.294 270 F HN 0.720 nan 8.300 nan 0.000 0.447 271 R N 0.799 121.462 120.500 0.272 0.000 2.338 271 R HA 0.705 5.045 4.340 -0.000 0.000 0.317 271 R C -1.307 175.167 176.300 0.290 0.000 0.968 271 R CA -0.871 55.330 56.100 0.168 0.000 0.849 271 R CB 1.962 32.276 30.300 0.023 0.000 1.128 271 R HN 0.755 nan 8.270 nan 0.000 0.448 272 T N 2.298 117.001 114.554 0.248 0.000 2.809 272 T HA 0.229 4.579 4.350 -0.000 0.000 0.284 272 T C -0.175 174.624 174.700 0.165 0.000 0.992 272 T CA -0.617 61.621 62.100 0.230 0.000 0.957 272 T CB 1.724 70.736 68.868 0.241 0.000 0.942 272 T HN 0.163 nan 8.240 nan 0.000 0.439 273 V N 4.905 124.901 119.914 0.137 0.000 2.385 273 V HA 0.509 4.629 4.120 -0.000 0.000 0.269 273 V C 0.869 176.993 176.094 0.050 0.000 1.043 273 V CA -0.497 61.846 62.300 0.072 0.000 0.906 273 V CB 0.753 32.582 31.823 0.010 0.000 0.995 273 V HN 1.089 nan 8.190 nan 0.000 0.467 274 T N 2.806 117.375 114.554 0.025 0.000 2.942 274 T HA 0.503 4.853 4.350 -0.000 0.000 0.289 274 T C -2.126 172.554 174.700 -0.033 0.000 1.044 274 T CA -2.279 59.826 62.100 0.009 0.000 1.023 274 T CB 2.189 71.060 68.868 0.005 0.000 1.123 274 T HN 0.336 nan 8.240 nan 0.000 0.512 275 P HA 0.026 nan 4.420 nan 0.000 0.226 275 P C 0.954 178.040 177.300 -0.357 0.000 1.146 275 P CA 0.881 63.905 63.100 -0.126 0.000 0.773 275 P CB -0.149 31.572 31.700 0.035 0.000 0.772 276 T N -5.047 109.381 114.554 -0.210 0.000 3.182 276 T HA 0.592 4.942 4.350 -0.000 0.000 0.277 276 T C 0.603 175.229 174.700 -0.123 0.000 1.013 276 T CA -0.075 61.901 62.100 -0.205 0.000 0.900 276 T CB 0.155 68.940 68.868 -0.137 0.000 1.098 276 T HN 0.235 nan 8.240 nan 0.000 0.543 277 G N 0.553 109.296 108.800 -0.096 0.000 2.355 277 G HA2 0.217 4.177 3.960 -0.000 0.000 0.619 277 G HA3 0.217 4.177 3.960 -0.000 0.000 0.619 277 G C -0.889 174.001 174.900 -0.017 0.000 1.337 277 G CA -0.901 44.167 45.100 -0.054 0.000 0.993 277 G HN 0.220 nan 8.290 nan 0.000 0.599 278 T N 1.457 116.018 114.554 0.011 0.000 2.749 278 T HA 0.513 4.863 4.350 -0.000 0.000 0.295 278 T C 0.793 175.514 174.700 0.035 0.000 0.936 278 T CA -0.122 62.013 62.100 0.058 0.000 1.060 278 T CB 0.492 69.438 68.868 0.129 0.000 0.904 278 T HN 0.514 nan 8.240 nan 0.000 0.500 279 L N 4.508 125.751 121.223 0.033 0.000 2.313 279 L HA 0.327 4.666 4.340 -0.000 0.000 0.282 279 L C 0.737 177.604 176.870 -0.004 0.000 1.092 279 L CA -0.490 54.346 54.840 -0.005 0.000 0.831 279 L CB 0.350 42.404 42.059 -0.009 0.000 1.159 279 L HN 0.475 nan 8.230 nan 0.000 0.442 280 E N 4.725 124.904 120.200 -0.035 0.000 2.222 280 E HA 0.627 4.977 4.350 -0.000 0.000 0.272 280 E C -0.661 175.883 176.600 -0.094 0.000 0.982 280 E CA -0.682 55.687 56.400 -0.052 0.000 0.842 280 E CB 2.842 32.524 29.700 -0.030 0.000 1.144 280 E HN 0.428 nan 8.360 nan 0.000 0.397 281 L N 1.339 122.487 121.223 -0.126 0.000 2.341 281 L HA 0.523 4.863 4.340 -0.000 0.000 0.267 281 L C 0.565 177.390 176.870 -0.074 0.000 1.009 281 L CA -0.875 53.880 54.840 -0.142 0.000 0.819 281 L CB 1.738 43.608 42.059 -0.314 0.000 1.323 281 L HN 0.171 nan 8.230 nan 0.000 0.425 290 G N -1.422 107.371 108.800 -0.012 0.000 2.690 290 G HA2 0.294 4.254 3.960 -0.000 0.000 0.686 290 G HA3 0.294 4.254 3.960 -0.000 0.000 0.686 290 G C -0.478 174.351 174.900 -0.118 0.000 1.277 290 G CA -0.346 44.736 45.100 -0.030 0.000 0.799 290 G HN 1.466 nan 8.290 nan 0.000 0.613 291 I N 1.100 121.510 120.570 -0.266 0.000 2.618 291 I HA 0.023 4.193 4.170 -0.000 0.000 0.284 291 I C 0.854 176.637 176.117 -0.555 0.000 1.146 291 I CA -0.389 60.630 61.300 -0.468 0.000 1.425 291 I CB 0.754 38.314 38.000 -0.733 0.000 1.383 291 I HN 0.474 nan 8.210 nan 0.000 0.562 292 N N 6.334 124.875 118.700 -0.265 0.000 2.605 292 N HA 0.034 4.774 4.740 -0.000 0.000 0.258 292 N C 0.493 175.973 175.510 -0.050 0.000 1.156 292 N CA 0.266 53.261 53.050 -0.092 0.000 1.008 292 N CB 0.083 38.625 38.487 0.091 0.000 1.354 292 N HN 0.375 nan 8.380 nan 0.000 0.509 293 Y N 2.093 122.420 120.300 0.044 0.000 2.333 293 Y HA -0.223 4.327 4.550 -0.000 0.000 0.290 293 Y C 2.188 178.080 175.900 -0.013 0.000 1.144 293 Y CA 1.020 59.134 58.100 0.023 0.000 1.228 293 Y CB 0.073 38.527 38.460 -0.010 0.000 0.985 293 Y HN 0.542 nan 8.280 nan 0.000 0.542 294 K N -0.089 120.314 120.400 0.005 0.000 2.173 294 K HA -0.263 4.057 4.320 -0.000 0.000 0.207 294 K C 1.237 177.842 176.600 0.009 0.000 1.046 294 K CA 2.154 58.368 56.287 -0.120 0.000 0.929 294 K CB -0.658 31.681 32.500 -0.268 0.000 0.720 294 K HN 0.427 nan 8.250 nan 0.000 0.453 295 H N 0.587 119.735 119.070 0.131 0.000 2.521 295 H HA 0.055 4.611 4.556 -0.000 0.000 0.286 295 H C 2.092 177.492 175.328 0.119 0.000 1.034 295 H CA 1.167 57.280 56.048 0.109 0.000 1.278 295 H CB -0.094 29.692 29.762 0.040 0.000 1.386 295 H HN 0.288 nan 8.280 nan 0.000 0.567 296 I N 0.439 121.151 120.570 0.236 0.000 2.226 296 I HA -0.229 3.940 4.170 -0.000 0.000 0.245 296 I C 2.070 178.317 176.117 0.218 0.000 1.100 296 I CA 0.984 62.416 61.300 0.220 0.000 1.374 296 I CB 0.024 38.166 38.000 0.237 0.000 1.057 296 I HN 0.158 nan 8.210 nan 0.000 0.413 297 I N 0.297 121.016 120.570 0.248 0.000 2.731 297 I HA 0.010 4.180 4.170 -0.000 0.000 0.260 297 I C 1.235 177.469 176.117 0.195 0.000 1.138 297 I CA 0.445 61.901 61.300 0.259 0.000 1.461 297 I CB -0.518 37.723 38.000 0.402 0.000 1.128 297 I HN 0.053 nan 8.210 nan 0.000 0.438 298 L N 1.865 123.216 121.223 0.213 0.000 2.601 298 L HA 0.092 4.432 4.340 -0.000 0.000 0.277 298 L C 1.374 178.297 176.870 0.089 0.000 1.219 298 L CA 0.957 55.851 54.840 0.090 0.000 0.915 298 L CB -0.182 41.936 42.059 0.098 0.000 1.160 298 L HN 0.571 nan 8.230 nan 0.000 0.494 299 G N 1.664 110.496 108.800 0.054 0.000 2.179 299 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 299 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 299 G C 0.887 175.822 174.900 0.058 0.000 0.977 299 G CA 0.554 45.687 45.100 0.056 0.000 0.641 299 G HN 0.756 nan 8.290 nan 0.000 0.533 300 S N 0.162 115.909 115.700 0.080 0.000 2.562 300 S HA 0.259 4.729 4.470 -0.000 0.000 0.221 300 S C 0.917 175.571 174.600 0.091 0.000 0.975 300 S CA 1.029 59.295 58.200 0.110 0.000 0.918 300 S CB -0.233 63.061 63.200 0.157 0.000 0.772 300 S HN 0.960 nan 8.310 nan 0.000 0.531 301 E N 0.694 120.934 120.200 0.066 0.000 2.269 301 E HA -0.230 4.120 4.350 -0.000 0.000 0.223 301 E C 0.876 177.516 176.600 0.065 0.000 1.244 301 E CA 0.244 56.679 56.400 0.059 0.000 0.713 301 E CB -2.248 27.483 29.700 0.053 0.000 1.178 301 E HN 0.970 nan 8.360 nan 0.000 0.370 302 G N -0.546 108.294 108.800 0.067 0.000 2.179 302 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.260 302 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.260 302 G C 0.893 175.845 174.900 0.086 0.000 0.977 302 G CA 1.289 46.429 45.100 0.067 0.000 0.641 302 G HN 0.745 nan 8.290 nan 0.000 0.533 303 T N -1.574 113.050 114.554 0.116 0.000 3.088 303 T HA 0.452 4.802 4.350 -0.000 0.000 0.259 303 T C 1.579 176.364 174.700 0.141 0.000 1.122 303 T CA 1.186 63.376 62.100 0.149 0.000 1.095 303 T CB 0.077 69.087 68.868 0.238 0.000 0.930 303 T HN 0.478 nan 8.240 nan 0.000 0.508 304 L N 0.763 122.063 121.223 0.129 0.000 3.289 304 L HA 0.593 4.933 4.340 -0.000 0.000 0.291 304 L C 0.933 177.857 176.870 0.089 0.000 1.279 304 L CA -0.348 54.553 54.840 0.101 0.000 1.025 304 L CB 0.386 42.518 42.059 0.122 0.000 1.413 304 L HN 0.579 nan 8.230 nan 0.000 0.593 305 G N 0.587 109.437 108.800 0.083 0.000 0.000 305 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.000 305 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.000 305 G C -1.183 173.764 174.900 0.080 0.000 0.000 305 G CA -1.024 44.122 45.100 0.077 0.000 0.000 305 G HN -0.091 nan 8.290 nan 0.000 0.000 306 I N 0.999 121.617 120.570 0.079 0.000 2.355 306 I HA 0.380 4.550 4.170 -0.000 0.000 0.288 306 I C 0.781 176.954 176.117 0.094 0.000 0.999 306 I CA -0.631 60.711 61.300 0.071 0.000 1.163 306 I CB 1.116 39.154 38.000 0.064 0.000 1.316 306 I HN 0.430 nan 8.210 nan 0.000 0.454 307 I N 6.002 126.608 120.570 0.061 0.000 2.533 307 I HA 0.053 4.223 4.170 -0.000 0.000 0.284 307 I C 1.477 177.637 176.117 0.071 0.000 1.109 307 I CA 0.202 61.538 61.300 0.060 0.000 1.412 307 I CB 1.048 38.979 38.000 -0.116 0.000 1.396 307 I HN 0.705 nan 8.210 nan 0.000 0.543 308 T N 1.504 116.143 114.554 0.142 0.000 3.085 308 T HA 0.242 4.592 4.350 -0.000 0.000 0.241 308 T C 0.477 175.231 174.700 0.091 0.000 0.988 308 T CA -0.127 62.066 62.100 0.154 0.000 1.117 308 T CB 0.254 69.331 68.868 0.348 0.000 0.978 308 T HN 0.569 nan 8.240 nan 0.000 0.454 309 E N 0.583 120.832 120.200 0.081 0.000 2.275 309 E HA 0.698 5.048 4.350 -0.000 0.000 0.270 309 E C -1.570 175.056 176.600 0.044 0.000 0.882 309 E CA -1.005 55.403 56.400 0.012 0.000 0.758 309 E CB 2.391 32.072 29.700 -0.031 0.000 1.195 309 E HN 0.496 nan 8.360 nan 0.000 0.419 310 A N 2.200 125.017 122.820 -0.005 0.000 2.355 310 A HA 0.550 4.869 4.320 -0.000 0.000 0.317 310 A C -0.618 176.938 177.584 -0.047 0.000 1.094 310 A CA -0.685 51.384 52.037 0.054 0.000 0.764 310 A CB 1.176 20.194 19.000 0.031 0.000 1.230 310 A HN 0.382 nan 8.150 nan 0.000 0.448 311 V N 4.429 124.343 119.914 0.001 0.000 2.389 311 V HA 0.256 4.375 4.120 -0.000 0.000 0.264 311 V C -0.121 175.983 176.094 0.016 0.000 1.049 311 V CA -0.096 62.171 62.300 -0.057 0.000 0.932 311 V CB 0.444 32.292 31.823 0.041 0.000 1.011 311 V HN 0.830 nan 8.190 nan 0.000 0.475 312 M N 4.000 123.585 119.600 -0.026 0.000 2.423 312 M HA 0.466 4.945 4.480 -0.000 0.000 0.335 312 M C -0.195 176.131 176.300 0.043 0.000 1.177 312 M CA -1.500 53.816 55.300 0.026 0.000 1.038 312 M CB 1.174 33.784 32.600 0.016 0.000 1.641 312 M HN 0.423 nan 8.290 nan 0.000 0.455 313 K N 1.969 122.413 120.400 0.074 0.000 2.379 313 K HA 0.411 4.731 4.320 -0.000 0.000 0.284 313 K C -0.741 175.905 176.600 0.075 0.000 1.044 313 K CA -0.264 56.076 56.287 0.089 0.000 0.974 313 K CB 0.312 32.878 32.500 0.110 0.000 0.962 313 K HN 0.549 nan 8.250 nan 0.000 0.474 314 V N 1.407 121.354 119.914 0.055 0.000 3.096 314 V HA 0.727 4.847 4.120 -0.000 0.000 0.319 314 V C -0.865 175.252 176.094 0.037 0.000 1.103 314 V CA -0.754 61.534 62.300 -0.019 0.000 1.016 314 V CB 1.471 33.257 31.823 -0.062 0.000 1.090 314 V HN 1.019 nan 8.190 nan 0.000 0.449 315 H N 0.053 119.113 119.070 -0.017 0.000 2.821 315 H HA 0.890 5.446 4.556 -0.000 0.000 0.373 315 H C -0.165 175.170 175.328 0.011 0.000 1.165 315 H CA -0.328 55.725 56.048 0.008 0.000 1.154 315 H CB 1.266 31.034 29.762 0.009 0.000 1.765 315 H HN 1.123 nan 8.280 nan 0.000 0.549 316 A N 1.915 124.825 122.820 0.150 0.000 2.520 316 A HA 0.294 4.614 4.320 -0.000 0.000 0.235 316 A C 0.140 177.800 177.584 0.127 0.000 1.065 316 A CA -0.464 51.627 52.037 0.090 0.000 0.764 316 A CB -0.071 18.988 19.000 0.097 0.000 1.002 316 A HN 0.616 nan 8.150 nan 0.000 0.502 317 V N 5.306 125.252 119.914 0.053 0.000 2.475 317 V HA 0.092 4.211 4.120 -0.000 0.000 0.292 317 V C -1.490 174.689 176.094 0.141 0.000 1.003 317 V CA -0.555 61.804 62.300 0.099 0.000 1.120 317 V CB -0.103 31.731 31.823 0.019 0.000 0.937 317 V HN 0.855 nan 8.190 nan 0.000 0.476 318 P HA 0.082 nan 4.420 nan 0.000 0.271 318 P C 0.461 177.844 177.300 0.138 0.000 1.216 318 P CA -0.305 62.904 63.100 0.181 0.000 0.776 318 P CB 0.683 32.514 31.700 0.218 0.000 0.881 319 Q N 2.304 122.170 119.800 0.110 0.000 2.172 319 Q HA 0.045 4.385 4.340 -0.000 0.000 0.200 319 Q C 0.239 176.293 176.000 0.090 0.000 0.964 319 Q CA 0.704 56.560 55.803 0.089 0.000 0.855 319 Q CB 0.003 28.782 28.738 0.068 0.000 0.918 319 Q HN 0.433 nan 8.270 nan 0.000 0.444 320 A N 0.971 123.850 122.820 0.099 0.000 2.335 320 A HA 0.613 4.933 4.320 -0.000 0.000 0.304 320 A C -1.202 176.460 177.584 0.131 0.000 1.118 320 A CA -0.698 51.398 52.037 0.098 0.000 0.757 320 A CB 2.055 21.099 19.000 0.074 0.000 1.188 320 A HN 0.110 nan 8.150 nan 0.000 0.460 321 V N 2.681 122.683 119.914 0.146 0.000 2.444 321 V HA 0.523 4.643 4.120 -0.000 0.000 0.294 321 V C -0.472 175.739 176.094 0.195 0.000 1.022 321 V CA -0.321 62.103 62.300 0.207 0.000 0.850 321 V CB 1.425 33.382 31.823 0.224 0.000 0.992 321 V HN 0.968 nan 8.190 nan 0.000 0.426 322 E N 4.025 124.342 120.200 0.195 0.000 2.281 322 E HA 0.500 4.850 4.350 -0.000 0.000 0.266 322 E C -1.937 174.610 176.600 -0.088 0.000 0.893 322 E CA -0.565 55.869 56.400 0.057 0.000 0.798 322 E CB 2.249 31.981 29.700 0.055 0.000 1.245 322 E HN 0.600 nan 8.360 nan 0.000 0.410 323 Y N 1.346 121.412 120.300 -0.389 0.000 2.429 323 Y HA 0.495 5.045 4.550 -0.000 0.000 0.342 323 Y C -0.698 174.419 175.900 -1.305 0.000 1.004 323 Y CA -0.602 57.153 58.100 -0.576 0.000 1.075 323 Y CB 1.226 39.468 38.460 -0.364 0.000 1.214 323 Y HN 0.437 nan 8.280 nan 0.000 0.455 324 Y N -0.258 119.563 120.300 -0.799 0.000 2.576 324 Y HA 0.694 5.243 4.550 -0.000 0.000 0.346 324 Y C 0.401 175.569 175.900 -1.219 0.000 1.018 324 Y CA -1.611 55.824 58.100 -1.108 0.000 1.050 324 Y CB 2.037 40.158 38.460 -0.565 0.000 1.280 324 Y HN 0.681 nan 8.280 nan 0.000 0.474 325 G N 1.089 109.232 108.800 -1.095 0.000 2.356 325 G HA2 0.596 4.555 3.960 -0.000 0.000 0.322 325 G HA3 0.596 4.555 3.960 -0.000 0.000 0.322 325 G C -1.734 172.672 174.900 -0.823 0.000 1.125 325 G CA -0.244 44.551 45.100 -0.508 0.000 0.885 325 G HN 0.284 nan 8.290 nan 0.000 0.467 326 F N 0.337 120.239 119.950 -0.080 0.000 2.546 326 F HA 0.613 5.140 4.527 -0.000 0.000 0.320 326 F C 0.210 175.943 175.800 -0.112 0.000 1.076 326 F CA -0.745 57.121 58.000 -0.224 0.000 0.928 326 F CB 2.300 41.094 39.000 -0.343 0.000 1.189 326 F HN 0.172 nan 8.300 nan 0.000 0.465 327 L N 2.046 123.198 121.223 -0.119 0.000 2.319 327 L HA 0.621 4.960 4.340 -0.000 0.000 0.267 327 L C -1.356 175.189 176.870 -0.542 0.000 1.011 327 L CA -0.797 53.952 54.840 -0.151 0.000 0.818 327 L CB 1.875 43.812 42.059 -0.203 0.000 1.316 327 L HN 0.400 nan 8.230 nan 0.000 0.432 328 F N 0.573 120.483 119.950 -0.066 0.000 2.547 328 F HA 0.405 4.932 4.527 -0.000 0.000 0.316 328 F C -1.788 174.000 175.800 -0.019 0.000 1.121 328 F CA -1.528 56.425 58.000 -0.079 0.000 0.911 328 F CB 1.904 40.913 39.000 0.016 0.000 1.179 328 F HN 0.233 nan 8.300 nan 0.000 0.443 329 P HA -0.027 nan 4.420 nan 0.000 0.218 329 P C -0.279 177.174 177.300 0.256 0.000 1.149 329 P CA 1.470 64.525 63.100 -0.076 0.000 0.817 329 P CB 0.254 31.749 31.700 -0.341 0.000 0.785 330 T N -3.237 111.529 114.554 0.354 0.000 2.787 330 T HA 0.251 4.601 4.350 -0.000 0.000 0.297 330 T C 0.036 174.900 174.700 0.273 0.000 1.221 330 T CA -0.524 61.777 62.100 0.334 0.000 1.006 330 T CB 0.533 69.586 68.868 0.309 0.000 1.328 330 T HN -0.255 nan 8.240 nan 0.000 0.509 331 F N 1.717 121.671 119.950 0.006 0.000 2.102 331 F HA 0.026 4.553 4.527 -0.000 0.000 0.298 331 F C 2.528 178.193 175.800 -0.225 0.000 1.105 331 F CA 1.906 59.757 58.000 -0.249 0.000 1.239 331 F CB -0.909 37.691 39.000 -0.666 0.000 0.991 331 F HN 0.731 nan 8.300 nan 0.000 0.474 332 A N 0.025 122.812 122.820 -0.056 0.000 1.869 332 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 332 A C 2.299 179.724 177.584 -0.265 0.000 1.203 332 A CA 2.214 54.148 52.037 -0.172 0.000 0.638 332 A CB -1.536 17.404 19.000 -0.100 0.000 0.831 332 A HN 0.574 nan 8.150 nan 0.000 0.450 333 H N -0.606 118.394 119.070 -0.116 0.000 2.321 333 H HA -0.180 4.376 4.556 -0.000 0.000 0.295 333 H C 2.601 177.622 175.328 -0.511 0.000 1.102 333 H CA 1.886 57.872 56.048 -0.104 0.000 1.266 333 H CB -0.654 29.210 29.762 0.169 0.000 1.363 333 H HN 0.548 nan 8.280 nan 0.000 0.492 334 A N 0.496 122.876 122.820 -0.733 0.000 1.858 334 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 334 A C 2.908 179.977 177.584 -0.858 0.000 1.190 334 A CA 1.776 53.010 52.037 -1.338 0.000 0.617 334 A CB -0.959 17.496 19.000 -0.908 0.000 0.827 334 A HN 0.228 nan 8.150 nan 0.000 0.443 335 V N -0.217 119.222 119.914 -0.792 0.000 2.469 335 V HA -0.213 3.907 4.120 -0.000 0.000 0.251 335 V C 2.825 178.668 176.094 -0.419 0.000 1.064 335 V CA 2.296 64.219 62.300 -0.629 0.000 1.066 335 V CB -0.617 30.778 31.823 -0.713 0.000 0.667 335 V HN 0.679 nan 8.190 nan 0.000 0.461 336 S N 0.001 115.469 115.700 -0.387 0.000 2.355 336 S HA -0.148 4.321 4.470 -0.000 0.000 0.222 336 S C 2.098 176.541 174.600 -0.263 0.000 1.031 336 S CA 1.475 59.497 58.200 -0.296 0.000 0.993 336 S CB -0.329 62.735 63.200 -0.227 0.000 0.859 336 S HN 0.618 nan 8.310 nan 0.000 0.453 337 A N 0.499 123.158 122.820 -0.268 0.000 2.125 337 A HA 0.096 4.415 4.320 -0.000 0.000 0.219 337 A C 1.972 179.439 177.584 -0.196 0.000 1.156 337 A CA 0.964 52.891 52.037 -0.185 0.000 0.671 337 A CB -0.464 18.464 19.000 -0.121 0.000 0.794 337 A HN 0.512 nan 8.150 nan 0.000 0.459 338 L N -1.094 119.978 121.223 -0.252 0.000 2.084 338 L HA -0.015 4.325 4.340 -0.000 0.000 0.202 338 L C 2.483 179.279 176.870 -0.123 0.000 1.074 338 L CA 2.026 56.764 54.840 -0.169 0.000 0.757 338 L CB -0.952 41.005 42.059 -0.169 0.000 0.918 338 L HN 0.493 nan 8.230 nan 0.000 0.444 339 Q N -0.872 118.746 119.800 -0.305 0.000 2.062 339 Q HA -0.304 4.035 4.340 -0.000 0.000 0.209 339 Q C 2.186 178.045 176.000 -0.235 0.000 0.996 339 Q CA 2.447 57.963 55.803 -0.478 0.000 0.859 339 Q CB -0.049 28.240 28.738 -0.747 0.000 0.920 339 Q HN 0.564 nan 8.270 nan 0.000 0.415 340 Q N -0.398 119.283 119.800 -0.198 0.000 2.172 340 Q HA -0.091 4.249 4.340 -0.000 0.000 0.200 340 Q C 2.082 178.028 176.000 -0.090 0.000 0.964 340 Q CA 0.980 56.705 55.803 -0.131 0.000 0.855 340 Q CB 0.021 28.688 28.738 -0.118 0.000 0.918 340 Q HN 0.460 nan 8.270 nan 0.000 0.444 341 I N 0.356 120.876 120.570 -0.084 0.000 2.208 341 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 341 I C 2.476 178.574 176.117 -0.031 0.000 1.097 341 I CA 0.963 62.233 61.300 -0.051 0.000 1.363 341 I CB -0.135 37.840 38.000 -0.041 0.000 1.051 341 I HN 0.107 nan 8.210 nan 0.000 0.413 342 R N 0.983 121.468 120.500 -0.026 0.000 2.075 342 R HA -0.136 4.204 4.340 -0.000 0.000 0.230 342 R C 2.512 178.806 176.300 -0.010 0.000 1.140 342 R CA 2.104 58.205 56.100 0.003 0.000 0.928 342 R CB -0.660 29.669 30.300 0.048 0.000 0.834 342 R HN 0.156 nan 8.270 nan 0.000 0.429 343 S N 0.113 115.795 115.700 -0.031 0.000 2.390 343 S HA -0.282 4.188 4.470 -0.000 0.000 0.234 343 S C 1.954 176.538 174.600 -0.026 0.000 1.063 343 S CA 2.013 60.193 58.200 -0.033 0.000 1.108 343 S CB -0.792 62.374 63.200 -0.056 0.000 0.975 343 S HN 0.672 nan 8.310 nan 0.000 0.442 344 S N 0.723 116.402 115.700 -0.035 0.000 2.462 344 S HA -0.188 4.282 4.470 -0.000 0.000 0.243 344 S C 0.713 175.302 174.600 -0.018 0.000 1.003 344 S CA 1.650 59.830 58.200 -0.034 0.000 0.970 344 S CB -0.621 62.546 63.200 -0.056 0.000 0.762 344 S HN 0.600 nan 8.310 nan 0.000 0.510 345 E N -1.174 119.023 120.200 -0.006 0.000 3.673 345 E HA -0.180 4.169 4.350 -0.000 0.000 0.309 345 E C -0.176 176.447 176.600 0.038 0.000 0.819 345 E CA 0.770 57.179 56.400 0.016 0.000 1.111 345 E CB -2.130 27.581 29.700 0.018 0.000 1.561 345 E HN 0.681 nan 8.360 nan 0.000 0.450 346 V N 1.260 121.181 119.914 0.011 0.000 2.334 346 V HA 0.645 4.765 4.120 -0.000 0.000 0.281 346 V C -0.040 176.122 176.094 0.112 0.000 1.016 346 V CA -0.473 61.845 62.300 0.030 0.000 0.832 346 V CB 0.692 32.360 31.823 -0.258 0.000 0.999 346 V HN 0.268 nan 8.190 nan 0.000 0.439 347 I N 4.523 125.220 120.570 0.212 0.000 2.846 347 I HA 0.861 5.031 4.170 -0.000 0.000 0.307 347 I C -2.723 173.450 176.117 0.094 0.000 1.053 347 I CA -2.736 58.630 61.300 0.108 0.000 1.050 347 I CB 2.280 40.297 38.000 0.028 0.000 1.239 347 I HN 0.364 nan 8.210 nan 0.000 0.439 348 P HA 0.305 nan 4.420 nan 0.000 0.276 348 P C 0.325 177.416 177.300 -0.348 0.000 1.252 348 P CA -0.392 62.514 63.100 -0.324 0.000 0.802 348 P CB 0.831 32.156 31.700 -0.625 0.000 1.035 349 T N -0.824 113.459 114.554 -0.452 0.000 2.833 349 T HA -0.004 4.346 4.350 -0.000 0.000 0.269 349 T C 0.841 175.371 174.700 -0.284 0.000 1.054 349 T CA 1.326 63.206 62.100 -0.368 0.000 1.135 349 T CB -0.225 68.442 68.868 -0.336 0.000 0.869 349 T HN 0.353 nan 8.240 nan 0.000 0.466 350 M N 0.376 119.769 119.600 -0.346 0.000 2.365 350 M HA 0.568 5.047 4.480 -0.000 0.000 0.287 350 M C -2.344 173.810 176.300 -0.243 0.000 1.154 350 M CA -0.923 54.256 55.300 -0.202 0.000 0.941 350 M CB 2.471 35.043 32.600 -0.047 0.000 1.704 350 M HN 0.126 nan 8.290 nan 0.000 0.479 351 I N 3.928 124.402 120.570 -0.160 0.000 2.607 351 I HA 0.599 4.769 4.170 -0.000 0.000 0.290 351 I C -1.754 174.275 176.117 -0.147 0.000 1.129 351 I CA -0.141 61.072 61.300 -0.145 0.000 1.042 351 I CB 1.940 39.861 38.000 -0.131 0.000 1.242 351 I HN 0.865 nan 8.210 nan 0.000 0.421 352 R N 5.977 126.392 120.500 -0.142 0.000 2.538 352 R HA 0.752 5.092 4.340 -0.000 0.000 0.292 352 R C -2.101 174.077 176.300 -0.203 0.000 1.008 352 R CA -0.652 55.297 56.100 -0.253 0.000 0.896 352 R CB 2.102 32.160 30.300 -0.404 0.000 1.187 352 R HN 0.505 nan 8.270 nan 0.000 0.440 353 V N 5.630 125.409 119.914 -0.225 0.000 2.357 353 V HA 0.364 4.483 4.120 -0.000 0.000 0.284 353 V C -0.947 175.089 176.094 -0.098 0.000 1.018 353 V CA -0.527 61.711 62.300 -0.103 0.000 0.841 353 V CB 1.078 32.799 31.823 -0.170 0.000 0.991 353 V HN 0.645 nan 8.190 nan 0.000 0.437 354 Y N 3.427 123.797 120.300 0.117 0.000 2.310 354 Y HA 0.405 4.955 4.550 -0.000 0.000 0.326 354 Y C 0.714 176.739 175.900 0.208 0.000 1.151 354 Y CA -0.763 57.427 58.100 0.150 0.000 1.195 354 Y CB 0.950 39.472 38.460 0.103 0.000 1.210 354 Y HN 0.779 nan 8.280 nan 0.000 0.483 355 D N 2.768 123.371 120.400 0.338 0.000 2.433 355 D HA 0.140 4.779 4.640 -0.000 0.000 0.255 355 D C -2.177 174.322 176.300 0.332 0.000 1.226 355 D CA -2.212 51.936 54.000 0.248 0.000 1.015 355 D CB 0.453 41.263 40.800 0.017 0.000 1.091 355 D HN 0.178 nan 8.370 nan 0.000 0.527 356 P HA -0.146 nan 4.420 nan 0.000 0.216 356 P C 1.008 178.504 177.300 0.327 0.000 1.150 356 P CA 1.562 64.865 63.100 0.338 0.000 0.837 356 P CB 0.117 31.994 31.700 0.294 0.000 0.786 357 E N 0.371 120.751 120.200 0.300 0.000 2.006 357 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 357 E C 2.073 178.905 176.600 0.387 0.000 0.993 357 E CA 1.243 57.869 56.400 0.377 0.000 0.808 357 E CB -1.334 28.526 29.700 0.266 0.000 0.764 357 E HN 0.355 nan 8.360 nan 0.000 0.449 358 E N 0.497 120.902 120.200 0.341 0.000 2.147 358 E HA -0.190 4.160 4.350 -0.000 0.000 0.199 358 E C 1.895 178.579 176.600 0.139 0.000 1.005 358 E CA 1.938 58.527 56.400 0.315 0.000 0.810 358 E CB 0.008 29.950 29.700 0.403 0.000 0.736 358 E HN 0.226 nan 8.360 nan 0.000 0.460 359 T N 0.384 115.060 114.554 0.203 0.000 2.674 359 T HA -0.203 4.147 4.350 -0.000 0.000 0.265 359 T C 1.777 176.569 174.700 0.154 0.000 1.039 359 T CA 1.592 63.788 62.100 0.160 0.000 1.150 359 T CB -0.263 68.832 68.868 0.378 0.000 0.864 359 T HN 0.263 nan 8.240 nan 0.000 0.427 360 Q N 0.299 120.232 119.800 0.222 0.000 2.077 360 Q HA -0.120 4.220 4.340 -0.000 0.000 0.206 360 Q C 2.336 178.161 176.000 -0.291 0.000 0.989 360 Q CA 1.443 57.311 55.803 0.108 0.000 0.853 360 Q CB -0.451 28.406 28.738 0.198 0.000 0.907 360 Q HN 0.336 nan 8.270 nan 0.000 0.418 361 L N 0.274 121.304 121.223 -0.320 0.000 1.989 361 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 361 L C 2.098 178.823 176.870 -0.242 0.000 1.071 361 L CA 2.002 56.606 54.840 -0.393 0.000 0.749 361 L CB -0.822 41.300 42.059 0.104 0.000 0.890 361 L HN 0.037 nan 8.230 nan 0.000 0.431 362 S N -0.552 114.999 115.700 -0.249 0.000 2.365 362 S HA -0.189 4.281 4.470 -0.000 0.000 0.225 362 S C 1.727 176.120 174.600 -0.345 0.000 1.039 362 S CA 2.002 59.982 58.200 -0.367 0.000 1.033 362 S CB -0.641 62.150 63.200 -0.682 0.000 0.887 362 S HN 0.514 nan 8.310 nan 0.000 0.447 363 F N 1.259 121.052 119.950 -0.263 0.000 2.325 363 F HA 0.164 4.691 4.527 -0.000 0.000 0.299 363 F C 1.949 177.663 175.800 -0.144 0.000 1.090 363 F CA 0.540 58.374 58.000 -0.277 0.000 1.392 363 F CB -0.334 38.308 39.000 -0.596 0.000 1.053 363 F HN 0.124 nan 8.300 nan 0.000 0.521 364 A N -1.777 121.040 122.820 -0.004 0.000 2.840 364 A HA 0.093 4.413 4.320 -0.000 0.000 0.269 364 A C 0.255 177.905 177.584 0.109 0.000 1.439 364 A CA -0.044 51.994 52.037 0.001 0.000 1.083 364 A CB -1.484 17.424 19.000 -0.155 0.000 1.019 364 A HN 0.623 nan 8.150 nan 0.000 0.607 365 W N 0.786 122.007 121.300 -0.132 0.000 0.890 365 W HA 0.230 4.890 4.660 -0.000 0.000 0.201 365 W C -0.210 176.222 176.519 -0.144 0.000 0.741 365 W CA -0.581 56.680 57.345 -0.140 0.000 1.243 365 W CB -0.214 29.149 29.460 -0.162 0.000 0.808 365 W HN 0.211 nan 8.180 nan 0.000 0.383 366 K N 2.557 122.819 120.400 -0.230 0.000 2.297 366 K HA 0.478 4.797 4.320 -0.000 0.000 0.286 366 K C -2.002 174.409 176.600 -0.316 0.000 1.053 366 K CA -1.040 55.056 56.287 -0.318 0.000 0.940 366 K CB 0.947 33.358 32.500 -0.148 0.000 1.019 366 K HN -0.077 nan 8.250 nan 0.000 0.475 380 V N 2.373 122.404 119.914 0.195 0.000 2.343 380 V HA -0.163 3.956 4.120 -0.000 0.000 0.247 380 V C 2.404 178.603 176.094 0.175 0.000 1.051 380 V CA 2.348 64.785 62.300 0.228 0.000 1.036 380 V CB -0.679 31.224 31.823 0.134 0.000 0.654 380 V HN 0.537 nan 8.190 nan 0.000 0.451 381 K N -0.295 120.183 120.400 0.130 0.000 2.365 381 K HA -0.095 4.225 4.320 -0.000 0.000 0.199 381 K C 2.080 178.781 176.600 0.168 0.000 1.045 381 K CA 0.712 57.073 56.287 0.123 0.000 0.962 381 K CB -0.103 32.447 32.500 0.083 0.000 0.759 381 K HN 0.419 nan 8.250 nan 0.000 0.469 382 K N -0.155 120.368 120.400 0.205 0.000 2.228 382 K HA -0.109 4.210 4.320 -0.000 0.000 0.202 382 K C 1.876 178.674 176.600 0.330 0.000 1.051 382 K CA 0.704 57.168 56.287 0.294 0.000 0.960 382 K CB 0.018 32.720 32.500 0.336 0.000 0.743 382 K HN 0.164 nan 8.250 nan 0.000 0.458 383 Y N 1.253 121.579 120.300 0.043 0.000 2.184 383 Y HA -0.115 4.435 4.550 -0.000 0.000 0.290 383 Y C 1.783 177.633 175.900 -0.083 0.000 1.129 383 Y CA 1.145 59.154 58.100 -0.152 0.000 1.144 383 Y CB -0.034 37.911 38.460 -0.858 0.000 0.995 383 Y HN -0.104 nan 8.280 nan 0.000 0.513 384 L N -0.423 120.765 121.223 -0.058 0.000 2.191 384 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 384 L C 2.448 179.235 176.870 -0.138 0.000 1.103 384 L CA 1.201 55.953 54.840 -0.146 0.000 0.769 384 L CB -0.689 41.366 42.059 -0.007 0.000 0.908 384 L HN 0.460 nan 8.230 nan 0.000 0.438 385 H N -1.221 117.802 119.070 -0.080 0.000 2.294 385 H HA -0.208 4.348 4.556 -0.000 0.000 0.306 385 H C 2.093 177.329 175.328 -0.152 0.000 1.065 385 H CA 2.063 58.060 56.048 -0.085 0.000 1.343 385 H CB -0.031 29.725 29.762 -0.010 0.000 1.396 385 H HN 0.243 nan 8.280 nan 0.000 0.506 386 Y N 2.308 122.524 120.300 -0.140 0.000 2.256 386 Y HA -0.186 4.364 4.550 -0.000 0.000 0.288 386 Y C 2.522 178.335 175.900 -0.144 0.000 1.155 386 Y CA 1.696 59.642 58.100 -0.257 0.000 1.203 386 Y CB -0.401 37.854 38.460 -0.342 0.000 0.980 386 Y HN 0.259 nan 8.280 nan 0.000 0.530 387 I N -2.517 117.867 120.570 -0.310 0.000 2.761 387 I HA -0.084 4.086 4.170 -0.000 0.000 0.261 387 I C 2.031 177.983 176.117 -0.275 0.000 1.198 387 I CA 0.641 61.758 61.300 -0.305 0.000 1.482 387 I CB -0.406 37.319 38.000 -0.458 0.000 1.100 387 I HN -0.068 nan 8.210 nan 0.000 0.445 388 R N 2.170 122.482 120.500 -0.313 0.000 2.153 388 R HA -0.173 4.167 4.340 -0.000 0.000 0.252 388 R C 2.568 178.678 176.300 -0.316 0.000 1.158 388 R CA 2.095 58.010 56.100 -0.309 0.000 0.975 388 R CB -1.202 28.865 30.300 -0.389 0.000 0.871 388 R HN 0.749 nan 8.270 nan 0.000 0.450 389 S N -2.020 113.435 115.700 -0.408 0.000 2.514 389 S HA 0.197 4.667 4.470 -0.000 0.000 0.223 389 S C 0.435 174.569 174.600 -0.778 0.000 1.046 389 S CA -0.494 57.376 58.200 -0.550 0.000 0.914 389 S CB 0.240 63.066 63.200 -0.623 0.000 0.807 389 S HN 0.041 nan 8.310 nan 0.000 0.497 390 F N 3.122 122.803 119.950 -0.449 0.000 2.427 390 F HA 0.426 4.953 4.527 -0.000 0.000 0.346 390 F C 0.261 175.975 175.800 -0.143 0.000 1.120 390 F CA -1.208 56.593 58.000 -0.331 0.000 1.033 390 F CB 0.946 39.642 39.000 -0.508 0.000 1.126 390 F HN -0.016 nan 8.300 nan 0.000 0.462 391 D N 3.827 124.277 120.400 0.083 0.000 3.061 391 D HA -0.240 4.400 4.640 -0.000 0.000 0.226 391 D C 0.961 177.377 176.300 0.194 0.000 1.168 391 D CA 0.547 54.623 54.000 0.127 0.000 0.822 391 D CB 0.113 40.958 40.800 0.075 0.000 1.152 391 D HN 0.472 nan 8.370 nan 0.000 0.555 392 F N 2.534 122.525 119.950 0.068 0.000 2.546 392 F HA 0.038 4.564 4.527 -0.000 0.000 0.298 392 F C 1.650 177.573 175.800 0.205 0.000 1.120 392 F CA 0.240 58.304 58.000 0.107 0.000 1.456 392 F CB -0.147 38.874 39.000 0.034 0.000 1.088 392 F HN 0.164 nan 8.300 nan 0.000 0.572 393 K N 0.731 120.795 120.400 -0.560 0.000 2.439 393 K HA -0.018 4.302 4.320 -0.000 0.000 0.197 393 K C 0.972 177.581 176.600 0.015 0.000 1.041 393 K CA 0.992 57.074 56.287 -0.342 0.000 0.970 393 K CB -0.189 32.088 32.500 -0.370 0.000 0.773 393 K HN 0.407 nan 8.250 nan 0.000 0.479 394 N N -0.313 118.461 118.700 0.123 0.000 2.273 394 N HA 0.013 4.753 4.740 -0.000 0.000 0.192 394 N C -0.267 175.430 175.510 0.312 0.000 1.132 394 N CA 0.048 53.242 53.050 0.241 0.000 0.887 394 N CB 0.648 39.286 38.487 0.252 0.000 1.048 394 N HN -0.142 nan 8.380 nan 0.000 0.490 395 V N 2.598 122.714 119.914 0.336 0.000 2.493 395 V HA -0.004 4.116 4.120 -0.000 0.000 0.292 395 V C 0.418 176.781 176.094 0.448 0.000 1.016 395 V CA -0.190 62.359 62.300 0.415 0.000 1.097 395 V CB -0.260 31.847 31.823 0.473 0.000 0.947 395 V HN 0.222 nan 8.190 nan 0.000 0.479 396 C N 6.532 126.092 119.300 0.434 0.000 2.382 396 C HA 0.621 5.081 4.460 -0.000 0.000 0.327 396 C C 0.157 175.436 174.990 0.482 0.000 1.250 396 C CA -0.843 58.441 59.018 0.444 0.000 1.707 396 C CB 0.976 28.954 27.740 0.397 0.000 2.272 396 C HN 0.798 nan 8.230 nan 0.000 0.506 397 L N 2.770 124.276 121.223 0.471 0.000 2.375 397 L HA 0.672 5.012 4.340 -0.000 0.000 0.271 397 L C 0.210 177.368 176.870 0.480 0.000 1.107 397 L CA 0.924 56.035 54.840 0.452 0.000 0.806 397 L CB 1.320 43.563 42.059 0.307 0.000 1.146 397 L HN 0.762 nan 8.230 nan 0.000 0.447 398 S N 3.484 119.443 115.700 0.432 0.000 2.575 398 S HA 0.740 5.209 4.470 -0.000 0.000 0.278 398 S C -1.110 173.657 174.600 0.278 0.000 1.139 398 S CA -0.577 57.846 58.200 0.373 0.000 0.954 398 S CB 0.909 64.362 63.200 0.421 0.000 1.054 398 S HN 0.439 nan 8.310 nan 0.000 0.483 399 I N 5.088 125.784 120.570 0.210 0.000 2.359 399 I HA 0.636 4.806 4.170 -0.000 0.000 0.294 399 I C -0.262 175.875 176.117 0.033 0.000 0.987 399 I CA -0.613 60.755 61.300 0.114 0.000 1.225 399 I CB 0.675 38.784 38.000 0.181 0.000 1.366 399 I HN 0.712 nan 8.210 nan 0.000 0.466 400 I N 3.836 124.384 120.570 -0.038 0.000 2.512 400 I HA 0.695 4.865 4.170 -0.000 0.000 0.287 400 I C 0.412 176.229 176.117 -0.500 0.000 1.069 400 I CA -0.292 60.897 61.300 -0.186 0.000 1.056 400 I CB 2.143 40.174 38.000 0.051 0.000 1.229 400 I HN 0.753 nan 8.210 nan 0.000 0.429 401 G N 4.877 113.084 108.800 -0.989 0.000 2.481 401 G HA2 0.842 4.802 3.960 -0.000 0.000 0.315 401 G HA3 0.842 4.802 3.960 -0.000 0.000 0.315 401 G C -1.522 172.565 174.900 -1.355 0.000 1.231 401 G CA -0.409 43.685 45.100 -1.676 0.000 0.968 401 G HN 0.320 nan 8.290 nan 0.000 0.482 402 F N -0.212 119.392 119.950 -0.577 0.000 2.561 402 F HA 0.500 5.026 4.527 -0.000 0.000 0.313 402 F C 0.099 175.816 175.800 -0.138 0.000 1.126 402 F CA -0.693 57.149 58.000 -0.262 0.000 0.918 402 F CB 2.674 41.597 39.000 -0.128 0.000 1.199 402 F HN 0.416 nan 8.300 nan 0.000 0.444 403 E N 1.171 121.405 120.200 0.057 0.000 2.393 403 E HA 0.845 5.195 4.350 -0.000 0.000 0.273 403 E C -0.340 176.298 176.600 0.064 0.000 0.918 403 E CA -1.339 55.128 56.400 0.111 0.000 0.773 403 E CB 3.065 32.880 29.700 0.192 0.000 1.275 403 E HN 0.872 nan 8.360 nan 0.000 0.451 404 G N 0.838 109.699 108.800 0.102 0.000 2.320 404 G HA2 0.049 4.008 3.960 -0.000 0.000 0.274 404 G HA3 0.049 4.008 3.960 -0.000 0.000 0.274 404 G C -3.090 171.864 174.900 0.090 0.000 1.324 404 G CA -1.098 44.053 45.100 0.086 0.000 0.957 404 G HN 0.342 nan 8.290 nan 0.000 0.481 405 P HA 0.185 nan 4.420 nan 0.000 0.267 405 P C 0.821 178.159 177.300 0.064 0.000 1.200 405 P CA 0.178 63.319 63.100 0.069 0.000 0.772 405 P CB 0.526 32.263 31.700 0.061 0.000 0.855 406 K N 2.885 123.317 120.400 0.053 0.000 2.209 406 K HA -0.165 4.155 4.320 -0.000 0.000 0.204 406 K C 1.327 177.947 176.600 0.033 0.000 1.048 406 K CA 1.337 57.648 56.287 0.040 0.000 0.940 406 K CB -0.264 32.255 32.500 0.033 0.000 0.729 406 K HN 0.227 nan 8.250 nan 0.000 0.451 407 K N 1.083 121.505 120.400 0.038 0.000 2.002 407 K HA -0.101 4.219 4.320 -0.000 0.000 0.209 407 K C 2.193 178.834 176.600 0.068 0.000 1.048 407 K CA 1.700 58.008 56.287 0.034 0.000 0.930 407 K CB -0.318 32.195 32.500 0.020 0.000 0.714 407 K HN 0.008 nan 8.250 nan 0.000 0.438 408 V N 1.347 121.320 119.914 0.098 0.000 2.255 408 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 408 V C 2.406 178.639 176.094 0.232 0.000 1.051 408 V CA 1.710 64.127 62.300 0.195 0.000 1.018 408 V CB -0.539 31.383 31.823 0.165 0.000 0.641 408 V HN 0.084 nan 8.190 nan 0.000 0.445 409 V N 0.422 120.400 119.914 0.108 0.000 2.282 409 V HA -0.324 3.796 4.120 -0.000 0.000 0.249 409 V C 2.332 178.353 176.094 -0.123 0.000 1.057 409 V CA 2.368 64.679 62.300 0.018 0.000 1.032 409 V CB -0.904 30.932 31.823 0.020 0.000 0.645 409 V HN 0.560 nan 8.190 nan 0.000 0.447 410 D N -0.454 119.901 120.400 -0.076 0.000 2.133 410 D HA -0.227 4.412 4.640 -0.000 0.000 0.192 410 D C 1.857 178.080 176.300 -0.128 0.000 1.001 410 D CA 1.673 55.595 54.000 -0.130 0.000 0.844 410 D CB -0.436 40.333 40.800 -0.052 0.000 0.944 410 D HN 0.476 nan 8.370 nan 0.000 0.447 411 F N 1.274 121.133 119.950 -0.151 0.000 2.102 411 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 411 F C 2.467 178.113 175.800 -0.258 0.000 1.105 411 F CA 1.619 59.507 58.000 -0.186 0.000 1.239 411 F CB -0.410 38.490 39.000 -0.166 0.000 0.991 411 F HN 0.080 nan 8.300 nan 0.000 0.474 412 H N -0.104 118.739 119.070 -0.379 0.000 2.321 412 H HA -0.131 4.425 4.556 -0.000 0.000 0.300 412 H C 2.540 177.480 175.328 -0.648 0.000 1.087 412 H CA 1.676 57.472 56.048 -0.420 0.000 1.319 412 H CB -0.421 29.304 29.762 -0.062 0.000 1.379 412 H HN 0.244 nan 8.280 nan 0.000 0.501 413 R N 0.676 120.602 120.500 -0.956 0.000 2.103 413 R HA -0.166 4.173 4.340 -0.000 0.000 0.234 413 R C 2.641 178.458 176.300 -0.804 0.000 1.132 413 R CA 2.457 57.719 56.100 -1.397 0.000 0.925 413 R CB -0.615 28.829 30.300 -1.428 0.000 0.842 413 R HN 0.412 nan 8.270 nan 0.000 0.430 414 T N -1.343 112.855 114.554 -0.594 0.000 2.788 414 T HA -0.136 4.213 4.350 -0.000 0.000 0.268 414 T C 2.071 176.609 174.700 -0.271 0.000 1.044 414 T CA 1.983 63.865 62.100 -0.363 0.000 1.139 414 T CB -0.327 68.398 68.868 -0.238 0.000 0.867 414 T HN 0.328 nan 8.240 nan 0.000 0.454 415 S N 0.016 115.466 115.700 -0.416 0.000 2.348 415 S HA -0.074 4.396 4.470 -0.000 0.000 0.221 415 S C 2.102 176.585 174.600 -0.195 0.000 1.033 415 S CA 1.533 59.509 58.200 -0.373 0.000 1.010 415 S CB -0.748 62.055 63.200 -0.662 0.000 0.891 415 S HN 0.456 nan 8.310 nan 0.000 0.442 416 V N 1.376 121.217 119.914 -0.121 0.000 2.343 416 V HA -0.097 4.023 4.120 -0.000 0.000 0.247 416 V C 2.225 178.344 176.094 0.041 0.000 1.051 416 V CA 1.788 64.112 62.300 0.040 0.000 1.036 416 V CB -1.004 31.001 31.823 0.304 0.000 0.654 416 V HN 0.449 nan 8.190 nan 0.000 0.451 417 F N 1.065 120.858 119.950 -0.261 0.000 2.126 417 F HA -0.207 4.319 4.527 -0.000 0.000 0.299 417 F C 2.244 177.872 175.800 -0.287 0.000 1.096 417 F CA 1.966 59.773 58.000 -0.322 0.000 1.255 417 F CB -0.741 38.086 39.000 -0.289 0.000 0.997 417 F HN 0.328 nan 8.300 nan 0.000 0.479 418 D N -0.675 119.703 120.400 -0.036 0.000 2.317 418 D HA -0.072 4.568 4.640 -0.000 0.000 0.211 418 D C 2.090 178.330 176.300 -0.099 0.000 0.966 418 D CA 0.662 54.616 54.000 -0.076 0.000 0.876 418 D CB -0.091 40.667 40.800 -0.070 0.000 0.927 418 D HN 0.305 nan 8.370 nan 0.000 0.519 419 I N -0.326 120.178 120.570 -0.111 0.000 2.867 419 I HA -0.040 4.130 4.170 -0.000 0.000 0.265 419 I C 1.931 177.980 176.117 -0.114 0.000 1.162 419 I CA 0.142 61.384 61.300 -0.097 0.000 1.471 419 I CB 0.175 38.124 38.000 -0.085 0.000 1.123 419 I HN 0.073 nan 8.210 nan 0.000 0.440 420 L N 0.398 121.497 121.223 -0.207 0.000 2.081 420 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 420 L C 2.699 179.401 176.870 -0.279 0.000 1.080 420 L CA 1.887 56.535 54.840 -0.320 0.000 0.754 420 L CB -0.591 40.994 42.059 -0.791 0.000 0.893 420 L HN 0.378 nan 8.230 nan 0.000 0.433 421 S N -0.649 114.908 115.700 -0.237 0.000 2.362 421 S HA -0.150 4.320 4.470 -0.000 0.000 0.221 421 S C 1.847 176.395 174.600 -0.087 0.000 1.032 421 S CA 0.493 58.587 58.200 -0.176 0.000 0.973 421 S CB -0.318 62.796 63.200 -0.142 0.000 0.849 421 S HN 0.299 nan 8.310 nan 0.000 0.465 422 K N 1.726 122.092 120.400 -0.056 0.000 2.442 422 K HA 0.086 4.405 4.320 -0.000 0.000 0.199 422 K C 0.553 177.173 176.600 0.033 0.000 1.044 422 K CA 0.910 57.190 56.287 -0.013 0.000 0.941 422 K CB -0.226 32.263 32.500 -0.020 0.000 0.759 422 K HN 0.349 nan 8.250 nan 0.000 0.472 423 N N 0.055 118.777 118.700 0.038 0.000 2.321 423 N HA 0.143 4.882 4.740 -0.000 0.000 0.242 423 N C -0.379 175.215 175.510 0.141 0.000 1.141 423 N CA 0.558 53.715 53.050 0.179 0.000 0.864 423 N CB 1.330 39.945 38.487 0.214 0.000 1.100 423 N HN 0.093 nan 8.380 nan 0.000 0.510 424 A N -0.298 122.478 122.820 -0.073 0.000 2.847 424 A HA -0.225 4.095 4.320 -0.000 0.000 0.263 424 A C 0.793 178.143 177.584 -0.390 0.000 1.391 424 A CA 0.850 52.724 52.037 -0.272 0.000 0.866 424 A CB -2.085 16.541 19.000 -0.623 0.000 1.057 424 A HN 0.473 nan 8.150 nan 0.000 0.673 425 A N -1.003 121.539 122.820 -0.464 0.000 2.462 425 A HA 0.551 4.870 4.320 -0.000 0.000 0.243 425 A C -0.202 177.168 177.584 -0.357 0.000 1.076 425 A CA 0.790 52.357 52.037 -0.783 0.000 0.773 425 A CB 0.035 18.455 19.000 -0.966 0.000 1.010 425 A HN 1.668 nan 8.150 nan 0.000 0.493 426 F N 2.138 121.772 119.950 -0.525 0.000 2.477 426 F HA 0.563 5.090 4.527 -0.000 0.000 0.335 426 F C 0.769 176.482 175.800 -0.145 0.000 1.130 426 F CA -0.457 57.351 58.000 -0.320 0.000 0.948 426 F CB 1.169 39.873 39.000 -0.493 0.000 1.154 426 F HN 0.738 nan 8.300 nan 0.000 0.439 427 G N 6.616 114.945 108.800 -0.784 0.000 2.202 427 G HA2 0.086 4.046 3.960 -0.000 0.000 0.251 427 G HA3 0.086 4.046 3.960 -0.000 0.000 0.251 427 G C 0.530 174.829 174.900 -1.003 0.000 1.219 427 G CA -0.302 44.279 45.100 -0.865 0.000 0.943 427 G HN 0.885 nan 8.290 nan 0.000 0.465 428 L N 2.325 123.155 121.223 -0.656 0.000 2.477 428 L HA 0.289 4.629 4.340 -0.000 0.000 0.220 428 L C 1.612 178.450 176.870 -0.053 0.000 1.106 428 L CA 0.800 55.516 54.840 -0.206 0.000 0.851 428 L CB -0.603 41.472 42.059 0.026 0.000 0.994 428 L HN 0.965 nan 8.230 nan 0.000 0.462 429 G N -0.265 108.439 108.800 -0.160 0.000 2.566 429 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.599 429 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.599 429 G C -0.812 174.227 174.900 0.232 0.000 1.292 429 G CA -0.319 44.837 45.100 0.094 0.000 0.922 429 G HN 0.037 nan 8.290 nan 0.000 0.514 430 S N -1.058 114.828 115.700 0.310 0.000 2.566 430 S HA 0.975 5.445 4.470 -0.000 0.000 0.298 430 S C 0.278 175.186 174.600 0.513 0.000 1.083 430 S CA 0.809 59.171 58.200 0.269 0.000 0.978 430 S CB 1.420 64.534 63.200 -0.144 0.000 1.073 430 S HN 2.269 nan 8.310 nan 0.000 0.491 431 A N 3.185 126.461 122.820 0.758 0.000 2.479 431 A HA 0.896 5.216 4.320 -0.000 0.000 0.296 431 A C -2.969 174.741 177.584 0.211 0.000 1.121 431 A CA -1.821 50.351 52.037 0.226 0.000 0.743 431 A CB 0.517 19.347 19.000 -0.283 0.000 1.323 431 A HN 0.610 nan 8.150 nan 0.000 0.415 432 P HA 0.403 nan 4.420 nan 0.000 0.267 432 P C 0.827 178.158 177.300 0.053 0.000 1.200 432 P CA 1.913 65.044 63.100 0.053 0.000 0.772 432 P CB 0.417 32.121 31.700 0.007 0.000 0.855 433 G N 2.378 111.217 108.800 0.065 0.000 2.645 433 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.246 433 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.246 433 G C 0.613 175.503 174.900 -0.018 0.000 1.322 433 G CA 0.089 45.205 45.100 0.027 0.000 0.898 433 G HN 0.522 nan 8.290 nan 0.000 0.573 434 K N -0.007 120.289 120.400 -0.173 0.000 2.418 434 K HA 0.057 4.377 4.320 -0.000 0.000 0.195 434 K C 2.729 179.130 176.600 -0.331 0.000 1.035 434 K CA 1.114 57.102 56.287 -0.498 0.000 1.003 434 K CB -0.268 31.974 32.500 -0.430 0.000 0.793 434 K HN 0.553 nan 8.250 nan 0.000 0.494 435 T N 0.628 115.086 114.554 -0.160 0.000 2.714 435 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 435 T C 1.192 175.802 174.700 -0.149 0.000 1.036 435 T CA 1.646 63.652 62.100 -0.156 0.000 1.148 435 T CB -0.414 68.351 68.868 -0.172 0.000 0.856 435 T HN 0.385 nan 8.240 nan 0.000 0.462 436 W N 1.798 122.976 121.300 -0.204 0.000 2.290 436 W HA -0.139 4.521 4.660 -0.000 0.000 0.328 436 W C 2.573 178.981 176.519 -0.185 0.000 1.272 436 W CA 1.115 58.368 57.345 -0.153 0.000 1.262 436 W CB -0.716 28.704 29.460 -0.068 0.000 1.151 436 W HN 0.249 nan 8.180 nan 0.000 0.473 437 A N -0.246 122.562 122.820 -0.019 0.000 2.476 437 A HA 0.145 4.465 4.320 -0.000 0.000 0.263 437 A C 1.028 178.394 177.584 -0.363 0.000 1.342 437 A CA 0.229 52.181 52.037 -0.142 0.000 0.926 437 A CB -0.514 18.397 19.000 -0.149 0.000 1.019 437 A HN 0.420 nan 8.150 nan 0.000 0.515 438 E N -1.169 118.811 120.200 -0.368 0.000 2.601 438 E HA 0.045 4.395 4.350 -0.000 0.000 0.219 438 E C 0.859 177.222 176.600 -0.396 0.000 0.964 438 E CA -0.180 55.851 56.400 -0.614 0.000 1.050 438 E CB 0.342 29.895 29.700 -0.245 0.000 1.068 438 E HN 0.217 nan 8.360 nan 0.000 0.496 439 K N 1.747 122.038 120.400 -0.181 0.000 2.155 439 K HA -0.059 4.260 4.320 -0.000 0.000 0.203 439 K C 2.059 178.628 176.600 -0.052 0.000 1.052 439 K CA 0.692 57.004 56.287 0.042 0.000 0.948 439 K CB -0.109 32.466 32.500 0.124 0.000 0.728 439 K HN 0.099 nan 8.250 nan 0.000 0.448 440 R N -0.300 120.084 120.500 -0.194 0.000 2.200 440 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 440 R C 1.242 177.530 176.300 -0.019 0.000 1.127 440 R CA 1.533 57.518 56.100 -0.191 0.000 0.989 440 R CB -0.888 29.261 30.300 -0.251 0.000 0.869 440 R HN 0.365 nan 8.270 nan 0.000 0.459 441 Y N 0.863 121.199 120.300 0.059 0.000 2.639 441 Y HA -0.083 4.467 4.550 -0.000 0.000 0.297 441 Y C 1.151 177.220 175.900 0.282 0.000 1.151 441 Y CA -0.113 58.099 58.100 0.186 0.000 1.335 441 Y CB 0.119 38.744 38.460 0.275 0.000 0.994 441 Y HN 0.142 nan 8.280 nan 0.000 0.548 442 D N -0.286 120.302 120.400 0.314 0.000 2.354 442 D HA -0.019 4.620 4.640 -0.000 0.000 0.209 442 D C 2.051 178.420 176.300 0.115 0.000 1.015 442 D CA 0.365 54.578 54.000 0.356 0.000 0.867 442 D CB 0.041 41.003 40.800 0.269 0.000 0.933 442 D HN 0.309 nan 8.370 nan 0.000 0.520 443 L N 1.456 122.617 121.223 -0.104 0.000 2.042 443 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 443 L C -0.433 176.328 176.870 -0.182 0.000 1.076 443 L CA 1.427 56.148 54.840 -0.200 0.000 0.749 443 L CB -1.900 40.047 42.059 -0.187 0.000 0.893 443 L HN 0.115 nan 8.230 nan 0.000 0.432 444 P HA -0.177 nan 4.420 nan 0.000 0.223 444 P C 1.293 178.431 177.300 -0.269 0.000 1.151 444 P CA 1.342 64.135 63.100 -0.513 0.000 0.787 444 P CB -0.050 30.846 31.700 -1.339 0.000 0.788 445 Y N 0.426 120.696 120.300 -0.050 0.000 2.224 445 Y HA -0.141 4.409 4.550 -0.000 0.000 0.289 445 Y C 2.598 178.558 175.900 0.100 0.000 1.146 445 Y CA 0.880 59.058 58.100 0.131 0.000 1.182 445 Y CB -1.140 37.440 38.460 0.199 0.000 0.983 445 Y HN -0.164 nan 8.280 nan 0.000 0.524 446 I N -0.144 120.517 120.570 0.152 0.000 2.208 446 I HA -0.356 3.813 4.170 -0.000 0.000 0.245 446 I C 2.613 178.825 176.117 0.159 0.000 1.097 446 I CA 1.586 62.954 61.300 0.114 0.000 1.363 446 I CB -0.541 37.439 38.000 -0.033 0.000 1.051 446 I HN 0.121 nan 8.210 nan 0.000 0.413 447 R N 1.316 121.856 120.500 0.068 0.000 2.096 447 R HA -0.237 4.103 4.340 -0.000 0.000 0.240 447 R C 1.871 178.235 176.300 0.106 0.000 1.139 447 R CA 2.397 58.533 56.100 0.060 0.000 0.952 447 R CB -0.294 30.004 30.300 -0.005 0.000 0.854 447 R HN 0.346 nan 8.270 nan 0.000 0.436 448 D N -0.080 120.402 120.400 0.137 0.000 2.104 448 D HA -0.209 4.431 4.640 -0.000 0.000 0.194 448 D C 1.619 178.040 176.300 0.202 0.000 0.994 448 D CA 1.328 55.414 54.000 0.145 0.000 0.830 448 D CB -0.541 40.360 40.800 0.169 0.000 0.959 448 D HN 0.265 nan 8.370 nan 0.000 0.452 449 F N 1.373 121.403 119.950 0.134 0.000 2.065 449 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 449 F C 2.236 178.139 175.800 0.171 0.000 1.112 449 F CA 1.276 59.376 58.000 0.167 0.000 1.212 449 F CB -0.183 38.890 39.000 0.122 0.000 0.975 449 F HN -0.111 nan 8.300 nan 0.000 0.476 450 L N -0.024 121.272 121.223 0.123 0.000 2.013 450 L HA -0.287 4.052 4.340 -0.000 0.000 0.212 450 L C 2.451 179.323 176.870 0.003 0.000 1.073 450 L CA 1.518 56.361 54.840 0.003 0.000 0.753 450 L CB -0.854 41.231 42.059 0.044 0.000 0.890 450 L HN 0.278 nan 8.230 nan 0.000 0.432 451 L N -0.771 120.475 121.223 0.038 0.000 2.141 451 L HA -0.191 4.148 4.340 -0.000 0.000 0.209 451 L C 2.227 179.081 176.870 -0.027 0.000 1.094 451 L CA 0.773 55.630 54.840 0.028 0.000 0.763 451 L CB -0.572 41.505 42.059 0.030 0.000 0.908 451 L HN 0.265 nan 8.230 nan 0.000 0.437 452 D N -0.553 119.813 120.400 -0.056 0.000 2.123 452 D HA -0.174 4.466 4.640 -0.000 0.000 0.196 452 D C 0.988 177.110 176.300 -0.296 0.000 0.992 452 D CA 1.522 55.414 54.000 -0.180 0.000 0.833 452 D CB -0.205 40.475 40.800 -0.201 0.000 0.954 452 D HN 0.440 nan 8.370 nan 0.000 0.455 453 H N 0.086 119.025 119.070 -0.218 0.000 2.579 453 H HA 0.198 4.754 4.556 -0.000 0.000 0.289 453 H C -0.058 175.193 175.328 -0.127 0.000 1.270 453 H CA -0.312 55.607 56.048 -0.214 0.000 1.060 453 H CB -0.298 29.236 29.762 -0.380 0.000 1.554 453 H HN -0.104 nan 8.280 nan 0.000 0.515 454 N N 0.422 119.115 118.700 -0.012 0.000 2.747 454 N HA -0.189 4.551 4.740 -0.000 0.000 0.249 454 N C -0.941 174.606 175.510 0.061 0.000 1.107 454 N CA 0.838 53.901 53.050 0.022 0.000 0.707 454 N CB -0.813 37.681 38.487 0.012 0.000 1.054 454 N HN 0.510 nan 8.380 nan 0.000 0.555 455 M N -0.570 119.071 119.600 0.069 0.000 2.719 455 M HA 0.675 5.155 4.480 -0.000 0.000 0.291 455 M C -0.790 175.623 176.300 0.188 0.000 1.264 455 M CA -0.771 54.570 55.300 0.069 0.000 0.811 455 M CB 2.155 34.727 32.600 -0.046 0.000 1.756 455 M HN 0.206 nan 8.290 nan 0.000 0.464 456 W N 0.014 121.338 121.300 0.040 0.000 3.107 456 W HA 0.859 5.519 4.660 -0.000 0.000 0.331 456 W C -2.490 174.060 176.519 0.052 0.000 1.204 456 W CA -1.102 56.266 57.345 0.039 0.000 1.184 456 W CB 0.559 30.048 29.460 0.047 0.000 1.421 456 W HN 0.508 nan 8.180 nan 0.000 0.544 457 V N 2.086 122.120 119.914 0.201 0.000 2.808 457 V HA 0.527 4.647 4.120 -0.000 0.000 0.308 457 V C -1.566 174.551 176.094 0.038 0.000 1.099 457 V CA -0.042 62.267 62.300 0.014 0.000 0.920 457 V CB 2.024 33.832 31.823 -0.025 0.000 1.014 457 V HN 0.704 nan 8.190 nan 0.000 0.425 458 D N 2.021 122.269 120.400 -0.253 0.000 2.596 458 D HA 0.716 5.356 4.640 -0.000 0.000 0.262 458 D C -1.256 174.476 176.300 -0.946 0.000 1.210 458 D CA 0.079 53.814 54.000 -0.441 0.000 0.873 458 D CB 2.640 43.316 40.800 -0.207 0.000 1.408 458 D HN 0.674 nan 8.370 nan 0.000 0.441 459 V N -1.774 117.778 119.914 -0.603 0.000 2.914 459 V HA 1.027 5.147 4.120 -0.000 0.000 0.314 459 V C -1.040 174.950 176.094 -0.173 0.000 1.084 459 V CA -0.884 61.125 62.300 -0.484 0.000 0.963 459 V CB 1.409 32.971 31.823 -0.434 0.000 1.025 459 V HN 0.734 nan 8.190 nan 0.000 0.432 460 A N 2.002 124.776 122.820 -0.076 0.000 2.381 460 A HA 0.807 5.126 4.320 -0.000 0.000 0.299 460 A C -0.679 176.854 177.584 -0.085 0.000 1.049 460 A CA -0.517 51.559 52.037 0.065 0.000 0.715 460 A CB 1.504 20.667 19.000 0.271 0.000 1.222 460 A HN 1.013 nan 8.150 nan 0.000 0.428 461 E N 0.786 120.948 120.200 -0.063 0.000 2.195 461 E HA 0.689 5.039 4.350 -0.000 0.000 0.271 461 E C -0.815 175.821 176.600 0.061 0.000 0.923 461 E CA -0.303 56.091 56.400 -0.011 0.000 0.790 461 E CB 1.721 31.467 29.700 0.076 0.000 1.155 461 E HN 0.633 nan 8.360 nan 0.000 0.402 462 T N 1.476 116.066 114.554 0.061 0.000 2.889 462 T HA 0.323 4.673 4.350 -0.000 0.000 0.315 462 T C -1.326 173.367 174.700 -0.013 0.000 1.291 462 T CA -0.552 61.574 62.100 0.042 0.000 1.028 462 T CB 1.608 70.531 68.868 0.092 0.000 1.235 462 T HN 0.354 nan 8.240 nan 0.000 0.491 463 T N 2.616 117.132 114.554 -0.064 0.000 2.799 463 T HA 0.681 5.031 4.350 -0.000 0.000 0.286 463 T C -0.651 173.959 174.700 -0.151 0.000 0.973 463 T CA -0.513 61.489 62.100 -0.164 0.000 1.035 463 T CB 1.240 69.943 68.868 -0.275 0.000 0.932 463 T HN 0.569 nan 8.240 nan 0.000 0.469 464 V N 2.957 122.769 119.914 -0.170 0.000 3.007 464 V HA 0.747 4.867 4.120 -0.000 0.000 0.311 464 V C -0.571 175.414 176.094 -0.181 0.000 1.120 464 V CA -0.865 61.366 62.300 -0.116 0.000 0.980 464 V CB 2.601 34.415 31.823 -0.016 0.000 1.033 464 V HN 1.021 nan 8.190 nan 0.000 0.429 465 S N 4.173 119.806 115.700 -0.113 0.000 2.513 465 S HA 0.358 4.828 4.470 -0.000 0.000 0.276 465 S C 0.657 175.242 174.600 -0.025 0.000 1.254 465 S CA -0.250 57.893 58.200 -0.095 0.000 1.053 465 S CB 0.653 63.843 63.200 -0.018 0.000 0.958 465 S HN 0.721 nan 8.310 nan 0.000 0.491 466 Y N 2.068 122.362 120.300 -0.009 0.000 2.172 466 Y HA -0.349 4.201 4.550 -0.000 0.000 0.280 466 Y C 2.781 178.680 175.900 -0.003 0.000 1.209 466 Y CA 1.537 59.625 58.100 -0.019 0.000 1.171 466 Y CB -0.694 37.748 38.460 -0.030 0.000 0.965 466 Y HN 0.915 nan 8.280 nan 0.000 0.520 467 A N 0.402 123.320 122.820 0.163 0.000 1.948 467 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 467 A C 1.781 179.417 177.584 0.088 0.000 1.177 467 A CA 2.262 54.359 52.037 0.099 0.000 0.636 467 A CB -0.435 18.609 19.000 0.074 0.000 0.815 467 A HN 0.546 nan 8.150 nan 0.000 0.449 468 N N -1.374 117.377 118.700 0.084 0.000 2.273 468 N HA 0.054 4.794 4.740 -0.000 0.000 0.192 468 N C 1.368 176.955 175.510 0.129 0.000 1.132 468 N CA 0.556 53.660 53.050 0.089 0.000 0.887 468 N CB -0.223 38.301 38.487 0.063 0.000 1.048 468 N HN 0.355 nan 8.380 nan 0.000 0.490 469 L N 2.067 123.366 121.223 0.126 0.000 2.026 469 L HA -0.312 4.028 4.340 -0.000 0.000 0.231 469 L C 1.965 179.015 176.870 0.301 0.000 1.095 469 L CA 2.113 57.058 54.840 0.174 0.000 0.810 469 L CB -0.883 41.249 42.059 0.121 0.000 0.909 469 L HN 0.135 nan 8.230 nan 0.000 0.444 470 Q N -1.342 118.628 119.800 0.284 0.000 2.119 470 Q HA -0.169 4.171 4.340 -0.000 0.000 0.201 470 Q C 2.107 178.350 176.000 0.405 0.000 0.972 470 Q CA 2.242 58.289 55.803 0.407 0.000 0.847 470 Q CB -0.270 28.641 28.738 0.289 0.000 0.903 470 Q HN 0.886 nan 8.270 nan 0.000 0.433 471 T N -0.515 114.189 114.554 0.249 0.000 2.770 471 T HA -0.114 4.236 4.350 -0.000 0.000 0.263 471 T C 1.878 176.674 174.700 0.161 0.000 1.039 471 T CA 0.793 62.996 62.100 0.172 0.000 1.142 471 T CB -0.393 68.539 68.868 0.106 0.000 0.868 471 T HN 0.166 nan 8.240 nan 0.000 0.435 472 L N 0.001 121.336 121.223 0.186 0.000 2.043 472 L HA 0.037 4.377 4.340 -0.000 0.000 0.212 472 L C 2.333 179.374 176.870 0.284 0.000 1.075 472 L CA 2.031 56.984 54.840 0.189 0.000 0.752 472 L CB -0.962 41.218 42.059 0.202 0.000 0.891 472 L HN 0.583 nan 8.230 nan 0.000 0.432 473 W N 0.799 122.218 121.300 0.198 0.000 2.354 473 W HA -0.229 4.430 4.660 -0.000 0.000 0.315 473 W C 2.689 179.256 176.519 0.079 0.000 1.206 473 W CA 2.402 59.859 57.345 0.188 0.000 1.290 473 W CB -0.378 29.114 29.460 0.053 0.000 1.152 473 W HN 0.125 nan 8.180 nan 0.000 0.489 474 K N 0.134 120.400 120.400 -0.224 0.000 2.026 474 K HA -0.265 4.055 4.320 -0.000 0.000 0.208 474 K C 2.018 178.431 176.600 -0.311 0.000 1.048 474 K CA 2.093 58.077 56.287 -0.505 0.000 0.929 474 K CB -0.924 31.503 32.500 -0.121 0.000 0.713 474 K HN 0.196 nan 8.250 nan 0.000 0.439 475 D N -0.222 120.099 120.400 -0.133 0.000 2.117 475 D HA -0.111 4.528 4.640 -0.000 0.000 0.198 475 D C 1.696 177.911 176.300 -0.142 0.000 0.982 475 D CA 1.186 55.123 54.000 -0.105 0.000 0.828 475 D CB 0.127 40.901 40.800 -0.042 0.000 0.967 475 D HN 0.324 nan 8.370 nan 0.000 0.464 476 A N 0.999 123.714 122.820 -0.174 0.000 1.930 476 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 476 A C 2.174 179.590 177.584 -0.280 0.000 1.175 476 A CA 1.227 53.092 52.037 -0.287 0.000 0.627 476 A CB -0.351 18.326 19.000 -0.540 0.000 0.815 476 A HN 0.171 nan 8.150 nan 0.000 0.443 477 K N -0.638 119.591 120.400 -0.285 0.000 2.283 477 K HA -0.106 4.214 4.320 -0.000 0.000 0.202 477 K C 2.231 178.746 176.600 -0.142 0.000 1.048 477 K CA 1.332 57.475 56.287 -0.240 0.000 0.948 477 K CB -0.084 32.179 32.500 -0.395 0.000 0.742 477 K HN 0.617 nan 8.250 nan 0.000 0.458 478 Q N -0.466 119.240 119.800 -0.157 0.000 2.089 478 Q HA -0.054 4.286 4.340 -0.000 0.000 0.195 478 Q C 1.987 177.949 176.000 -0.064 0.000 0.963 478 Q CA 1.401 57.140 55.803 -0.106 0.000 0.834 478 Q CB 0.175 28.846 28.738 -0.112 0.000 0.906 478 Q HN 0.223 nan 8.270 nan 0.000 0.452 479 T N 1.127 115.643 114.554 -0.063 0.000 2.684 479 T HA -0.177 4.172 4.350 -0.000 0.000 0.267 479 T C 1.394 176.092 174.700 -0.005 0.000 1.036 479 T CA 1.322 63.396 62.100 -0.042 0.000 1.148 479 T CB -0.399 68.431 68.868 -0.062 0.000 0.863 479 T HN 0.265 nan 8.240 nan 0.000 0.436 480 F N 1.847 121.708 119.950 -0.148 0.000 2.102 480 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 480 F C 2.164 177.913 175.800 -0.086 0.000 1.105 480 F CA 0.959 58.876 58.000 -0.138 0.000 1.239 480 F CB -0.494 38.362 39.000 -0.239 0.000 0.991 480 F HN -0.078 nan 8.300 nan 0.000 0.474 481 V N 0.195 120.031 119.914 -0.129 0.000 2.379 481 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 481 V C 2.361 178.347 176.094 -0.181 0.000 1.044 481 V CA 1.994 64.174 62.300 -0.201 0.000 1.036 481 V CB -0.765 31.036 31.823 -0.036 0.000 0.664 481 V HN 0.181 nan 8.190 nan 0.000 0.453 482 K N -0.346 119.993 120.400 -0.101 0.000 2.059 482 K HA -0.201 4.118 4.320 -0.000 0.000 0.212 482 K C 1.351 177.924 176.600 -0.044 0.000 1.050 482 K CA 1.604 57.855 56.287 -0.061 0.000 0.927 482 K CB -0.314 32.164 32.500 -0.036 0.000 0.714 482 K HN 0.734 nan 8.250 nan 0.000 0.447 490 P HA 0.575 nan 4.420 nan 0.000 0.267 490 P C -0.740 176.527 177.300 -0.055 0.000 1.205 490 P CA -0.099 62.973 63.100 -0.046 0.000 0.765 490 P CB 0.929 32.607 31.700 -0.037 0.000 0.828 491 A N 2.205 125.002 122.820 -0.038 0.000 2.515 491 A HA 0.738 5.058 4.320 -0.000 0.000 0.298 491 A C -2.096 175.641 177.584 0.255 0.000 1.059 491 A CA -0.605 51.438 52.037 0.010 0.000 0.698 491 A CB 1.270 20.061 19.000 -0.349 0.000 1.289 491 A HN 0.629 nan 8.150 nan 0.000 0.404 492 W N 1.788 123.215 121.300 0.210 0.000 3.274 492 W HA 0.716 5.376 4.660 -0.000 0.000 0.327 492 W C -2.104 174.554 176.519 0.232 0.000 1.172 492 W CA -0.395 57.057 57.345 0.178 0.000 1.217 492 W CB 1.296 30.775 29.460 0.031 0.000 1.376 492 W HN 0.792 nan 8.180 nan 0.000 0.507 493 I N 7.494 127.677 120.570 -0.645 0.000 2.644 493 I HA 0.578 4.748 4.170 -0.000 0.000 0.291 493 I C -0.522 175.050 176.117 -0.908 0.000 1.180 493 I CA -0.411 60.483 61.300 -0.677 0.000 1.040 493 I CB 0.833 38.553 38.000 -0.467 0.000 1.255 493 I HN 0.777 nan 8.210 nan 0.000 0.422 494 C N 4.849 123.729 119.300 -0.700 0.000 3.157 494 C HA 1.079 5.538 4.460 -0.000 0.000 0.368 494 C C -0.110 174.898 174.990 0.029 0.000 1.623 494 C CA 0.027 58.877 59.018 -0.281 0.000 1.530 494 C CB 0.935 28.570 27.740 -0.175 0.000 2.152 494 C HN 1.066 nan 8.230 nan 0.000 0.456 495 A N -0.049 122.844 122.820 0.121 0.000 2.609 495 A HA 0.945 5.265 4.320 -0.000 0.000 0.291 495 A C -1.091 176.571 177.584 0.130 0.000 1.096 495 A CA -0.321 51.726 52.037 0.017 0.000 0.684 495 A CB 1.263 20.181 19.000 -0.137 0.000 1.282 495 A HN 1.686 nan 8.150 nan 0.000 0.412 496 H N -0.946 118.092 119.070 -0.053 0.000 3.008 496 H HA 0.726 5.282 4.556 -0.000 0.000 0.354 496 H C -1.910 173.315 175.328 -0.173 0.000 1.252 496 H CA -1.009 54.949 56.048 -0.150 0.000 1.117 496 H CB 1.198 30.750 29.762 -0.349 0.000 1.857 496 H HN 0.505 nan 8.280 nan 0.000 0.547 497 I N 1.927 122.424 120.570 -0.122 0.000 2.389 497 I HA 0.118 4.288 4.170 -0.000 0.000 0.288 497 I C 0.790 176.797 176.117 -0.184 0.000 0.999 497 I CA -0.396 60.809 61.300 -0.157 0.000 1.129 497 I CB 2.077 39.991 38.000 -0.144 0.000 1.288 497 I HN 0.777 nan 8.210 nan 0.000 0.444 498 S N 3.764 119.341 115.700 -0.205 0.000 2.559 498 S HA 0.285 4.754 4.470 -0.000 0.000 0.226 498 S C 0.361 174.692 174.600 -0.449 0.000 1.030 498 S CA -0.094 57.905 58.200 -0.336 0.000 0.956 498 S CB 0.194 63.144 63.200 -0.417 0.000 0.900 498 S HN 0.563 nan 8.310 nan 0.000 0.510 499 H N 0.739 119.813 119.070 0.006 0.000 2.679 499 H HA 0.507 5.063 4.556 -0.000 0.000 0.360 499 H C -1.013 174.308 175.328 -0.011 0.000 1.105 499 H CA -0.464 55.592 56.048 0.012 0.000 1.196 499 H CB 1.720 31.505 29.762 0.038 0.000 1.636 499 H HN 0.052 nan 8.280 nan 0.000 0.531 500 T N 2.221 116.852 114.554 0.127 0.000 2.907 500 T HA 0.323 4.673 4.350 -0.000 0.000 0.284 500 T C -0.590 174.199 174.700 0.149 0.000 1.004 500 T CA -0.327 61.828 62.100 0.093 0.000 1.063 500 T CB 1.041 69.964 68.868 0.092 0.000 0.992 500 T HN 0.368 nan 8.240 nan 0.000 0.483 501 Y N 0.106 120.366 120.300 -0.068 0.000 2.630 501 Y HA 0.264 4.814 4.550 -0.000 0.000 0.337 501 Y C 1.928 177.830 175.900 0.003 0.000 1.051 501 Y CA -0.562 57.505 58.100 -0.056 0.000 1.121 501 Y CB 1.592 39.984 38.460 -0.114 0.000 1.299 501 Y HN 0.673 nan 8.280 nan 0.000 0.498 502 T N 0.754 115.322 114.554 0.023 0.000 2.699 502 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 502 T C 1.024 175.865 174.700 0.235 0.000 1.036 502 T CA 2.151 64.305 62.100 0.089 0.000 1.147 502 T CB -0.224 68.642 68.868 -0.004 0.000 0.862 502 T HN 0.483 nan 8.240 nan 0.000 0.446 503 N N 0.848 119.716 118.700 0.279 0.000 2.235 503 N HA 0.326 5.066 4.740 -0.000 0.000 0.231 503 N C 0.019 175.539 175.510 0.018 0.000 1.177 503 N CA 0.159 53.360 53.050 0.252 0.000 0.874 503 N CB 0.574 39.176 38.487 0.192 0.000 1.097 503 N HN 0.478 nan 8.380 nan 0.000 0.518 504 G N -1.178 107.412 108.800 -0.351 0.000 2.325 504 G HA2 0.398 4.358 3.960 -0.000 0.000 0.295 504 G HA3 0.398 4.358 3.960 -0.000 0.000 0.295 504 G C -1.747 172.734 174.900 -0.698 0.000 1.274 504 G CA -0.056 44.546 45.100 -0.829 0.000 0.857 504 G HN 0.450 nan 8.290 nan 0.000 0.499 505 V N -3.365 116.247 119.914 -0.503 0.000 3.130 505 V HA 0.783 4.902 4.120 -0.000 0.000 0.310 505 V C -0.259 175.736 176.094 -0.164 0.000 1.158 505 V CA -0.971 61.168 62.300 -0.269 0.000 1.029 505 V CB 1.279 32.953 31.823 -0.248 0.000 1.057 505 V HN 1.614 nan 8.190 nan 0.000 0.436 506 C N 3.822 123.096 119.300 -0.042 0.000 2.246 506 C HA 0.770 5.229 4.460 -0.000 0.000 0.329 506 C C -0.225 174.736 174.990 -0.047 0.000 1.221 506 C CA -0.344 58.677 59.018 0.005 0.000 1.697 506 C CB -0.873 26.978 27.740 0.185 0.000 2.312 506 C HN 0.974 nan 8.230 nan 0.000 0.509 507 L N 7.254 128.422 121.223 -0.090 0.000 2.282 507 L HA 0.546 4.886 4.340 -0.000 0.000 0.288 507 L C -1.089 175.627 176.870 -0.256 0.000 1.033 507 L CA -0.175 54.539 54.840 -0.211 0.000 0.807 507 L CB 1.013 42.939 42.059 -0.222 0.000 1.209 507 L HN 0.740 nan 8.230 nan 0.000 0.423 508 Y N 5.266 125.223 120.300 -0.572 0.000 2.326 508 Y HA 0.556 5.106 4.550 -0.000 0.000 0.331 508 Y C -1.412 174.157 175.900 -0.551 0.000 0.962 508 Y CA -0.731 57.069 58.100 -0.499 0.000 1.167 508 Y CB 1.004 39.058 38.460 -0.677 0.000 1.148 508 Y HN 0.532 nan 8.280 nan 0.000 0.463 509 F N 7.018 126.862 119.950 -0.178 0.000 2.405 509 F HA 0.475 5.002 4.527 -0.000 0.000 0.355 509 F C -0.247 175.482 175.800 -0.118 0.000 1.121 509 F CA -0.591 57.361 58.000 -0.081 0.000 1.112 509 F CB 0.881 39.856 39.000 -0.042 0.000 1.126 509 F HN 0.277 nan 8.300 nan 0.000 0.481 510 I N 5.496 126.151 120.570 0.142 0.000 2.312 510 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 510 I C -0.774 175.360 176.117 0.029 0.000 1.008 510 I CA -0.651 60.681 61.300 0.053 0.000 1.226 510 I CB 0.547 38.689 38.000 0.237 0.000 1.371 510 I HN 0.394 nan 8.210 nan 0.000 0.468 511 F N 4.864 124.768 119.950 -0.076 0.000 2.546 511 F HA 0.962 5.488 4.527 -0.000 0.000 0.320 511 F C -0.433 175.320 175.800 -0.080 0.000 1.076 511 F CA -1.031 56.837 58.000 -0.221 0.000 0.928 511 F CB 1.444 40.012 39.000 -0.720 0.000 1.189 511 F HN 0.363 nan 8.300 nan 0.000 0.465 512 A N 1.655 124.566 122.820 0.150 0.000 2.486 512 A HA 0.834 5.154 4.320 -0.000 0.000 0.300 512 A C -0.982 176.403 177.584 -0.331 0.000 1.048 512 A CA -0.412 51.504 52.037 -0.201 0.000 0.696 512 A CB 1.766 20.780 19.000 0.024 0.000 1.278 512 A HN 1.035 nan 8.150 nan 0.000 0.405 513 S N 0.050 115.166 115.700 -0.973 0.000 2.790 513 S HA 0.564 5.034 4.470 -0.000 0.000 0.292 513 S C -1.339 172.984 174.600 -0.462 0.000 1.197 513 S CA -0.641 57.211 58.200 -0.581 0.000 0.851 513 S CB 0.979 64.016 63.200 -0.271 0.000 1.217 513 S HN 0.631 nan 8.310 nan 0.000 0.526 514 K N 1.731 122.119 120.400 -0.019 0.000 2.154 514 K HA 0.376 4.696 4.320 -0.000 0.000 0.264 514 K C 0.140 176.999 176.600 0.432 0.000 1.008 514 K CA -0.313 56.055 56.287 0.136 0.000 0.937 514 K CB 0.565 33.114 32.500 0.081 0.000 1.002 514 K HN 0.597 nan 8.250 nan 0.000 0.469 563 G N 0.499 109.202 108.800 -0.161 0.000 3.414 563 G HA2 0.035 3.995 3.960 -0.000 0.000 0.258 563 G HA3 0.035 3.995 3.960 -0.000 0.000 0.258 563 G C -0.054 174.753 174.900 -0.155 0.000 1.348 563 G CA -0.544 44.482 45.100 -0.123 0.000 1.319 563 G HN 0.339 nan 8.290 nan 0.000 0.555 564 W N -0.131 121.201 121.300 0.052 0.000 2.468 564 W HA 0.027 4.687 4.660 -0.000 0.000 0.262 564 W C 2.132 178.714 176.519 0.105 0.000 1.241 564 W CA -0.356 57.032 57.345 0.072 0.000 1.232 564 W CB -0.047 29.448 29.460 0.059 0.000 1.124 564 W HN 0.251 nan 8.180 nan 0.000 0.597 565 I N 0.924 121.655 120.570 0.269 0.000 2.179 565 I HA -0.368 3.802 4.170 -0.000 0.000 0.242 565 I C 1.952 178.198 176.117 0.215 0.000 1.088 565 I CA 1.401 62.837 61.300 0.226 0.000 1.357 565 I CB -0.537 37.550 38.000 0.146 0.000 1.051 565 I HN 0.083 nan 8.210 nan 0.000 0.409 566 N N 0.403 119.182 118.700 0.132 0.000 2.309 566 N HA -0.102 4.638 4.740 -0.000 0.000 0.182 566 N C 1.878 177.455 175.510 0.113 0.000 1.018 566 N CA 0.984 54.091 53.050 0.096 0.000 0.876 566 N CB -0.200 38.310 38.487 0.038 0.000 0.972 566 N HN 0.225 nan 8.380 nan 0.000 0.434 567 V N 1.253 121.265 119.914 0.162 0.000 2.261 567 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 567 V C 2.142 178.374 176.094 0.230 0.000 1.047 567 V CA 1.498 63.924 62.300 0.210 0.000 1.015 567 V CB -0.831 31.195 31.823 0.339 0.000 0.642 567 V HN 0.237 nan 8.190 nan 0.000 0.446 568 Y N 1.556 121.966 120.300 0.184 0.000 2.151 568 Y HA -0.345 4.205 4.550 -0.000 0.000 0.284 568 Y C 2.851 178.813 175.900 0.104 0.000 1.166 568 Y CA 2.570 60.754 58.100 0.141 0.000 1.163 568 Y CB -0.207 38.333 38.460 0.132 0.000 0.974 568 Y HN 0.177 nan 8.280 nan 0.000 0.511 569 R N -0.015 120.505 120.500 0.033 0.000 2.081 569 R HA -0.175 4.164 4.340 -0.000 0.000 0.235 569 R C 2.562 178.803 176.300 -0.098 0.000 1.131 569 R CA 1.670 57.733 56.100 -0.062 0.000 0.960 569 R CB -0.903 29.437 30.300 0.067 0.000 0.856 569 R HN 0.388 nan 8.270 nan 0.000 0.436 570 S N 0.795 116.476 115.700 -0.032 0.000 2.368 570 S HA -0.185 4.285 4.470 -0.000 0.000 0.226 570 S C 2.067 176.633 174.600 -0.057 0.000 1.044 570 S CA 1.774 59.960 58.200 -0.023 0.000 1.062 570 S CB -0.377 62.836 63.200 0.021 0.000 0.931 570 S HN 0.444 nan 8.310 nan 0.000 0.440 571 L N 0.855 122.030 121.223 -0.080 0.000 2.012 571 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 571 L C 2.799 179.571 176.870 -0.164 0.000 1.073 571 L CA 1.894 56.680 54.840 -0.090 0.000 0.748 571 L CB -0.585 41.438 42.059 -0.060 0.000 0.891 571 L HN 0.328 nan 8.230 nan 0.000 0.431 572 K N 0.746 120.945 120.400 -0.336 0.000 2.032 572 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 572 K C 1.885 178.406 176.600 -0.131 0.000 1.048 572 K CA 1.685 57.787 56.287 -0.307 0.000 0.927 572 K CB -0.111 32.085 32.500 -0.506 0.000 0.712 572 K HN 0.319 nan 8.250 nan 0.000 0.441 573 E N -0.973 119.166 120.200 -0.102 0.000 2.208 573 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 573 E C 1.720 178.303 176.600 -0.027 0.000 0.988 573 E CA 1.372 57.746 56.400 -0.043 0.000 0.828 573 E CB 0.074 29.757 29.700 -0.029 0.000 0.763 573 E HN 0.340 nan 8.360 nan 0.000 0.478 574 T N 0.989 115.521 114.554 -0.037 0.000 2.770 574 T HA -0.028 4.322 4.350 -0.000 0.000 0.258 574 T C 1.981 176.665 174.700 -0.028 0.000 1.039 574 T CA 0.696 62.781 62.100 -0.025 0.000 1.143 574 T CB -0.069 68.785 68.868 -0.023 0.000 0.866 574 T HN 0.058 nan 8.240 nan 0.000 0.428 575 I N 0.802 121.352 120.570 -0.034 0.000 2.252 575 I HA -0.054 4.116 4.170 -0.000 0.000 0.245 575 I C 0.946 177.052 176.117 -0.018 0.000 1.102 575 I CA 1.042 62.325 61.300 -0.028 0.000 1.385 575 I CB 0.073 38.063 38.000 -0.017 0.000 1.064 575 I HN 0.149 nan 8.210 nan 0.000 0.414 576 D N 0.329 120.725 120.400 -0.006 0.000 2.502 576 D HA 0.147 4.787 4.640 -0.000 0.000 0.301 576 D C -1.728 174.598 176.300 0.043 0.000 1.202 576 D CA -2.173 51.845 54.000 0.030 0.000 0.878 576 D CB 0.711 41.529 40.800 0.030 0.000 1.062 576 D HN -0.052 nan 8.370 nan 0.000 0.499 577 P HA -0.137 nan 4.420 nan 0.000 0.217 577 P C 0.816 178.147 177.300 0.052 0.000 1.150 577 P CA 0.916 64.051 63.100 0.058 0.000 0.832 577 P CB 0.320 32.070 31.700 0.083 0.000 0.787 578 K N -0.819 119.623 120.400 0.071 0.000 2.487 578 K HA -0.031 4.289 4.320 -0.000 0.000 0.192 578 K C 0.225 176.838 176.600 0.020 0.000 1.027 578 K CA 0.267 56.562 56.287 0.014 0.000 1.054 578 K CB -0.497 31.969 32.500 -0.057 0.000 0.824 578 K HN -0.043 nan 8.250 nan 0.000 0.510 579 D N 0.902 121.324 120.400 0.037 0.000 2.723 579 D HA -0.179 4.460 4.640 -0.000 0.000 0.236 579 D C 0.536 176.860 176.300 0.039 0.000 1.138 579 D CA 0.581 54.603 54.000 0.037 0.000 0.676 579 D CB -1.202 39.617 40.800 0.032 0.000 1.069 579 D HN 0.524 nan 8.370 nan 0.000 0.430 580 I N -3.371 117.227 120.570 0.048 0.000 2.716 580 I HA 0.090 4.260 4.170 -0.000 0.000 0.259 580 I C 0.921 177.068 176.117 0.049 0.000 1.172 580 I CA -0.077 61.249 61.300 0.044 0.000 1.478 580 I CB -0.094 37.933 38.000 0.045 0.000 1.104 580 I HN 0.113 nan 8.210 nan 0.000 0.439 581 C N 3.937 123.272 119.300 0.059 0.000 2.492 581 C HA 0.223 4.683 4.460 -0.000 0.000 0.362 581 C C 0.896 175.925 174.990 0.065 0.000 1.207 581 C CA -0.372 58.683 59.018 0.062 0.000 1.626 581 C CB -1.979 25.802 27.740 0.068 0.000 2.239 581 C HN 0.687 nan 8.230 nan 0.000 0.547 582 N N 3.072 121.804 118.700 0.054 0.000 2.678 582 N HA -0.135 4.605 4.740 -0.000 0.000 0.268 582 N C -2.338 173.209 175.510 0.063 0.000 1.010 582 N CA 0.226 53.307 53.050 0.052 0.000 0.784 582 N CB -0.362 38.159 38.487 0.057 0.000 0.905 582 N HN 0.468 nan 8.380 nan 0.000 0.552 583 P HA 0.046 nan 4.420 nan 0.000 0.265 583 P C 0.066 177.400 177.300 0.057 0.000 1.193 583 P CA 0.545 63.680 63.100 0.059 0.000 0.765 583 P CB 0.569 32.294 31.700 0.042 0.000 0.823 584 R N 0.000 120.543 120.500 0.072 0.000 2.786 584 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 584 R CA 0.000 56.137 56.100 0.061 0.000 0.921 584 R CB 0.000 30.339 30.300 0.065 0.000 0.687 584 R HN 0.000 nan 8.270 nan 0.000 0.535