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 2bxr_1_A DATA FIRST_RESID 12 DATA SEQUENCE HMFDVVVIGG GISGLSAAKL LTEYGVSVLV LEARDRVGGR TYTIRNEHVD DATA SEQUENCE YVDVGGAYVG PTQNRILRLS KELGIETYKV NVSERLVQYV KGKTYPFRGX DATA SEQUENCE XXXXWNPIAY LDYNNLWRTI DNMGKEIPTD APWEAQHADK WDKMTMKELI DATA SEQUENCE DKICWTKTAR RFAYLFVNIN VTSEPHEVSA LWFLWYVKQC GGTTRIFSVX DATA SEQUENCE XXGQERKFVG GSGQVSERIM DLLGDQVKLN HPVTHVDQSS DNIIIETLNH DATA SEQUENCE EHYECKYVIN AIPPTLTAKI HFRPELPAER NQLIQRLPMG AVIKCMMYYK DATA SEQUENCE EAFWKKKDYC GCMIIEDEDA PISITLDDTK PDGSLPAIMG FILARKADRL DATA SEQUENCE AKLHKEIRKK KICELYAKVL GSQEALHPVH YEEKNWCEEQ YSGGCYTAYF DATA SEQUENCE PPGIMTQYGR VIRQPVGRIF FAGTETATKW SGYMEGAVEA GERAAREVLN DATA SEQUENCE GLG 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 0.000 175.385 175.328 0.095 0.000 0.993 12 H CA 0.000 56.113 56.048 0.108 0.000 1.023 12 H CB 0.000 29.749 29.762 -0.021 0.000 1.292 13 M N 1.759 121.049 119.600 -0.516 0.000 2.149 13 M HA 0.622 5.257 4.480 0.258 0.000 0.342 13 M C -1.957 173.970 176.300 -0.622 0.000 1.068 13 M CA -0.591 54.418 55.300 -0.485 0.000 0.991 13 M CB 0.465 32.705 32.600 -0.601 0.000 1.596 13 M HN 0.137 nan 8.290 nan 0.000 0.439 14 F N 1.521 121.471 119.950 0.000 0.000 2.664 14 F HA 0.418 5.100 4.527 0.259 0.000 0.317 14 F C 0.911 176.731 175.800 0.034 0.000 1.108 14 F CA -0.655 57.361 58.000 0.026 0.000 0.957 14 F CB 1.414 40.443 39.000 0.047 0.000 1.365 14 F HN 0.518 nan 8.300 nan 0.000 0.475 15 D N 0.028 120.594 120.400 0.278 0.000 2.137 15 D HA 0.019 4.814 4.640 0.258 0.000 0.202 15 D C 0.055 176.490 176.300 0.225 0.000 0.970 15 D CA 1.510 55.631 54.000 0.201 0.000 0.837 15 D CB 0.620 41.525 40.800 0.174 0.000 0.981 15 D HN 0.159 nan 8.370 nan 0.000 0.475 16 V N -0.415 119.621 119.914 0.202 0.000 2.925 16 V HA 0.526 4.801 4.120 0.258 0.000 0.311 16 V C -0.985 175.151 176.094 0.070 0.000 1.104 16 V CA -0.727 61.671 62.300 0.163 0.000 0.954 16 V CB 2.651 34.556 31.823 0.138 0.000 1.022 16 V HN -0.227 nan 8.190 nan 0.000 0.427 17 V N 5.527 125.475 119.914 0.056 0.000 2.435 17 V HA 0.538 4.813 4.120 0.258 0.000 0.290 17 V C -0.160 175.912 176.094 -0.036 0.000 1.030 17 V CA -0.458 61.819 62.300 -0.040 0.000 0.881 17 V CB 1.891 33.701 31.823 -0.021 0.000 0.983 17 V HN 0.812 nan 8.190 nan 0.000 0.445 18 V N 6.434 126.295 119.914 -0.088 0.000 2.370 18 V HA 0.419 4.694 4.120 0.258 0.000 0.279 18 V C 0.067 176.117 176.094 -0.073 0.000 1.029 18 V CA -0.408 61.856 62.300 -0.061 0.000 0.870 18 V CB 1.468 33.254 31.823 -0.062 0.000 0.984 18 V HN 0.653 nan 8.190 nan 0.000 0.451 19 I N 5.171 125.716 120.570 -0.041 0.000 2.363 19 I HA 0.586 4.911 4.170 0.258 0.000 0.292 19 I C 0.913 177.016 176.117 -0.023 0.000 1.075 19 I CA 0.355 61.633 61.300 -0.038 0.000 1.333 19 I CB 0.336 38.332 38.000 -0.007 0.000 1.415 19 I HN 0.869 nan 8.210 nan 0.000 0.502 20 G N 3.916 112.688 108.800 -0.046 0.000 3.055 20 G HA2 0.041 4.156 3.960 0.258 0.000 0.686 20 G HA3 0.041 4.156 3.960 0.258 0.000 0.686 20 G C -0.123 174.759 174.900 -0.030 0.000 1.087 20 G CA -0.519 44.564 45.100 -0.029 0.000 0.779 20 G HN 1.016 nan 8.290 nan 0.000 0.599 21 G N 0.931 109.711 108.800 -0.034 0.000 4.804 21 G HA2 0.727 4.842 3.960 0.258 0.000 0.310 21 G HA3 0.727 4.842 3.960 0.258 0.000 0.310 21 G C 0.751 175.648 174.900 -0.005 0.000 1.389 21 G CA 0.894 45.976 45.100 -0.030 0.000 1.106 21 G HN 1.321 nan 8.290 nan 0.000 0.595 22 G N -0.065 108.747 108.800 0.020 0.000 2.525 22 G HA2 0.382 4.497 3.960 0.258 0.000 0.287 22 G HA3 0.382 4.497 3.960 0.258 0.000 0.287 22 G C 1.250 176.171 174.900 0.035 0.000 1.350 22 G CA -0.831 44.293 45.100 0.040 0.000 1.039 22 G HN 0.191 nan 8.290 nan 0.000 0.513 23 I N -0.435 120.163 120.570 0.046 0.000 2.248 23 I HA -0.224 4.101 4.170 0.258 0.000 0.248 23 I C 2.965 179.109 176.117 0.046 0.000 1.107 23 I CA 1.571 62.894 61.300 0.039 0.000 1.373 23 I CB -0.177 37.854 38.000 0.051 0.000 1.055 23 I HN 0.447 nan 8.210 nan 0.000 0.418 24 S N 0.673 116.411 115.700 0.063 0.000 2.338 24 S HA -0.107 4.518 4.470 0.258 0.000 0.218 24 S C 2.163 176.793 174.600 0.049 0.000 1.032 24 S CA 1.570 59.813 58.200 0.071 0.000 0.999 24 S CB -0.710 62.549 63.200 0.099 0.000 0.905 24 S HN 0.554 nan 8.310 nan 0.000 0.439 25 G N 1.684 110.507 108.800 0.038 0.000 2.476 25 G HA2 -0.173 3.942 3.960 0.258 0.000 0.218 25 G HA3 -0.173 3.942 3.960 0.258 0.000 0.218 25 G C 1.402 176.300 174.900 -0.003 0.000 1.164 25 G CA 1.017 46.125 45.100 0.014 0.000 0.768 25 G HN 0.512 nan 8.290 nan 0.000 0.560 26 L N 0.681 121.902 121.223 -0.004 0.000 2.131 26 L HA -0.072 4.423 4.340 0.258 0.000 0.210 26 L C 3.168 180.035 176.870 -0.005 0.000 1.092 26 L CA 1.054 55.886 54.840 -0.014 0.000 0.759 26 L CB -0.270 41.779 42.059 -0.017 0.000 0.903 26 L HN 0.187 nan 8.230 nan 0.000 0.435 27 S N -0.087 115.619 115.700 0.009 0.000 2.355 27 S HA -0.125 4.500 4.470 0.258 0.000 0.222 27 S C 2.264 176.874 174.600 0.017 0.000 1.031 27 S CA 1.050 59.260 58.200 0.016 0.000 0.993 27 S CB -0.295 62.923 63.200 0.031 0.000 0.859 27 S HN 0.485 nan 8.310 nan 0.000 0.453 28 A N 2.067 124.896 122.820 0.016 0.000 1.869 28 A HA -0.128 4.347 4.320 0.258 0.000 0.218 28 A C 2.400 179.984 177.584 0.001 0.000 1.203 28 A CA 2.184 54.225 52.037 0.006 0.000 0.638 28 A CB -1.415 17.585 19.000 -0.000 0.000 0.831 28 A HN 0.554 nan 8.150 nan 0.000 0.450 29 A N -0.620 122.195 122.820 -0.009 0.000 1.908 29 A HA -0.226 4.249 4.320 0.258 0.000 0.218 29 A C 2.184 179.768 177.584 0.000 0.000 1.181 29 A CA 2.232 54.259 52.037 -0.017 0.000 0.627 29 A CB -0.489 18.488 19.000 -0.039 0.000 0.818 29 A HN 0.604 nan 8.150 nan 0.000 0.445 30 K N -0.926 119.476 120.400 0.002 0.000 2.057 30 K HA -0.106 4.370 4.320 0.258 0.000 0.206 30 K C 1.951 178.567 176.600 0.028 0.000 1.050 30 K CA 1.391 57.681 56.287 0.006 0.000 0.935 30 K CB -0.276 32.222 32.500 -0.003 0.000 0.715 30 K HN 0.323 nan 8.250 nan 0.000 0.439 31 L N 1.988 123.240 121.223 0.048 0.000 1.994 31 L HA -0.144 4.351 4.340 0.258 0.000 0.208 31 L C 2.129 179.104 176.870 0.175 0.000 1.071 31 L CA 1.507 56.410 54.840 0.105 0.000 0.745 31 L CB -0.667 41.458 42.059 0.109 0.000 0.892 31 L HN 0.222 nan 8.230 nan 0.000 0.431 32 L N -1.017 120.274 121.223 0.113 0.000 2.051 32 L HA -0.321 4.174 4.340 0.258 0.000 0.214 32 L C 2.319 179.264 176.870 0.125 0.000 1.076 32 L CA 2.069 56.972 54.840 0.106 0.000 0.758 32 L CB -1.214 40.864 42.059 0.031 0.000 0.890 32 L HN 0.370 nan 8.230 nan 0.000 0.433 33 T N -1.264 113.335 114.554 0.075 0.000 2.708 33 T HA -0.165 4.340 4.350 0.258 0.000 0.266 33 T C 1.698 176.421 174.700 0.039 0.000 1.037 33 T CA 1.127 63.259 62.100 0.054 0.000 1.146 33 T CB -0.231 68.652 68.868 0.025 0.000 0.865 33 T HN 0.325 nan 8.240 nan 0.000 0.435 34 E N 0.716 120.922 120.200 0.009 0.000 2.233 34 E HA -0.153 4.352 4.350 0.258 0.000 0.199 34 E C 1.181 177.665 176.600 -0.193 0.000 1.004 34 E CA 1.277 57.612 56.400 -0.109 0.000 0.819 34 E CB -0.298 29.293 29.700 -0.182 0.000 0.738 34 E HN 0.685 nan 8.360 nan 0.000 0.478 35 Y N -0.391 119.906 120.300 -0.005 0.000 2.493 35 Y HA 0.251 4.956 4.550 0.258 0.000 0.275 35 Y C 1.512 177.414 175.900 0.004 0.000 1.183 35 Y CA 0.360 58.457 58.100 -0.004 0.000 1.258 35 Y CB 0.711 39.164 38.460 -0.013 0.000 1.108 35 Y HN 0.110 nan 8.280 nan 0.000 0.521 36 G N 0.286 109.151 108.800 0.109 0.000 2.153 36 G HA2 -0.273 3.842 3.960 0.258 0.000 0.252 36 G HA3 -0.273 3.842 3.960 0.258 0.000 0.252 36 G C -0.109 174.848 174.900 0.094 0.000 0.994 36 G CA 0.252 45.402 45.100 0.082 0.000 0.698 36 G HN 0.130 nan 8.290 nan 0.000 0.521 37 V N 0.638 120.618 119.914 0.110 0.000 2.583 37 V HA 0.561 4.836 4.120 0.258 0.000 0.287 37 V C 1.172 177.333 176.094 0.112 0.000 1.051 37 V CA 0.363 62.724 62.300 0.101 0.000 1.010 37 V CB 1.758 33.632 31.823 0.085 0.000 0.988 37 V HN 0.457 nan 8.190 nan 0.000 0.478 38 S N 4.349 120.134 115.700 0.142 0.000 2.414 38 S HA 0.394 5.019 4.470 0.258 0.000 0.290 38 S C -0.449 174.307 174.600 0.260 0.000 1.160 38 S CA -0.482 57.852 58.200 0.224 0.000 1.069 38 S CB -0.182 63.156 63.200 0.230 0.000 1.012 38 S HN 0.498 nan 8.310 nan 0.000 0.510 39 V N 6.427 126.428 119.914 0.146 0.000 2.628 39 V HA 0.668 4.943 4.120 0.258 0.000 0.306 39 V C -0.284 175.583 176.094 -0.378 0.000 1.045 39 V CA -0.966 61.307 62.300 -0.046 0.000 0.905 39 V CB 1.603 33.401 31.823 -0.043 0.000 0.997 39 V HN 0.767 nan 8.190 nan 0.000 0.436 40 L N 4.309 125.185 121.223 -0.577 0.000 2.408 40 L HA 0.815 5.310 4.340 0.258 0.000 0.268 40 L C -1.016 175.594 176.870 -0.433 0.000 0.986 40 L CA -0.232 54.133 54.840 -0.792 0.000 0.820 40 L CB 2.213 43.454 42.059 -1.365 0.000 1.303 40 L HN 0.446 nan 8.230 nan 0.000 0.411 41 V N 6.063 125.759 119.914 -0.364 0.000 2.378 41 V HA 0.427 4.702 4.120 0.258 0.000 0.288 41 V C -0.211 175.715 176.094 -0.279 0.000 1.016 41 V CA -0.448 61.701 62.300 -0.252 0.000 0.840 41 V CB 1.433 33.152 31.823 -0.173 0.000 0.994 41 V HN 0.596 nan 8.190 nan 0.000 0.431 42 L N 4.557 125.626 121.223 -0.257 0.000 2.264 42 L HA 0.640 5.135 4.340 0.258 0.000 0.289 42 L C -0.161 176.621 176.870 -0.147 0.000 1.044 42 L CA -0.312 54.385 54.840 -0.238 0.000 0.807 42 L CB 1.460 43.369 42.059 -0.250 0.000 1.192 42 L HN 0.649 nan 8.230 nan 0.000 0.425 43 E N 2.631 122.756 120.200 -0.125 0.000 2.216 43 E HA 0.466 4.971 4.350 0.258 0.000 0.260 43 E C 0.275 176.779 176.600 -0.160 0.000 0.880 43 E CA -0.344 55.982 56.400 -0.124 0.000 0.765 43 E CB 1.954 31.591 29.700 -0.104 0.000 1.174 43 E HN 0.560 nan 8.360 nan 0.000 0.417 44 A N 5.503 128.154 122.820 -0.282 0.000 1.892 44 A HA -0.150 4.325 4.320 0.258 0.000 0.218 44 A C 1.272 178.570 177.584 -0.478 0.000 1.188 44 A CA 1.259 52.974 52.037 -0.536 0.000 0.631 44 A CB -0.350 17.959 19.000 -1.151 0.000 0.822 44 A HN 0.638 nan 8.150 nan 0.000 0.447 45 R N -0.278 120.010 120.500 -0.352 0.000 2.747 45 R HA 0.156 4.651 4.340 0.258 0.000 0.278 45 R C 0.300 176.542 176.300 -0.097 0.000 1.153 45 R CA 0.319 56.314 56.100 -0.175 0.000 1.206 45 R CB 0.073 30.310 30.300 -0.105 0.000 1.161 45 R HN 0.580 nan 8.270 nan 0.000 0.589 46 D N 0.453 120.817 120.400 -0.059 0.000 2.336 46 D HA -0.008 4.787 4.640 0.258 0.000 0.228 46 D C -0.230 176.047 176.300 -0.039 0.000 1.120 46 D CA -0.042 53.939 54.000 -0.033 0.000 0.839 46 D CB 0.032 40.825 40.800 -0.011 0.000 0.932 46 D HN 0.427 nan 8.370 nan 0.000 0.509 47 R N -1.214 119.247 120.500 -0.064 0.000 2.764 47 R HA 0.580 5.075 4.340 0.258 0.000 0.270 47 R C -0.334 175.934 176.300 -0.053 0.000 1.014 47 R CA -1.097 54.971 56.100 -0.054 0.000 0.904 47 R CB 1.234 31.486 30.300 -0.080 0.000 1.236 47 R HN -0.122 nan 8.270 nan 0.000 0.466 48 V N -1.344 118.553 119.914 -0.028 0.000 3.403 48 V HA 0.821 5.096 4.120 0.258 0.000 0.305 48 V C 1.012 177.112 176.094 0.010 0.000 1.060 48 V CA 0.469 62.759 62.300 -0.018 0.000 1.053 48 V CB 0.667 32.479 31.823 -0.018 0.000 1.198 48 V HN 1.199 nan 8.190 nan 0.000 0.447 49 G N -1.132 107.687 108.800 0.031 0.000 2.284 49 G HA2 0.081 4.196 3.960 0.258 0.000 0.216 49 G HA3 0.081 4.196 3.960 0.258 0.000 0.216 49 G C 1.712 176.675 174.900 0.106 0.000 1.009 49 G CA 0.790 45.935 45.100 0.074 0.000 0.625 49 G HN 2.642 nan 8.290 nan 0.000 0.501 50 G N 0.515 109.375 108.800 0.100 0.000 2.665 50 G HA2 -0.425 3.690 3.960 0.258 0.000 0.326 50 G HA3 -0.425 3.690 3.960 0.258 0.000 0.326 50 G C 0.943 175.997 174.900 0.258 0.000 1.231 50 G CA 1.537 46.730 45.100 0.154 0.000 0.992 50 G HN 1.182 nan 8.290 nan 0.000 0.549 51 R N 1.830 122.398 120.500 0.113 0.000 2.323 51 R HA 0.220 4.715 4.340 0.258 0.000 0.198 51 R C 0.942 177.185 176.300 -0.095 0.000 0.988 51 R CA 1.079 57.065 56.100 -0.190 0.000 1.041 51 R CB -0.210 29.928 30.300 -0.270 0.000 0.926 51 R HN 0.705 nan 8.270 nan 0.000 0.476 52 T N -2.376 112.254 114.554 0.127 0.000 2.797 52 T HA 0.376 4.881 4.350 0.258 0.000 0.279 52 T C -1.064 173.859 174.700 0.373 0.000 0.991 52 T CA -0.676 61.543 62.100 0.199 0.000 0.979 52 T CB 1.712 70.662 68.868 0.137 0.000 0.943 52 T HN 0.051 nan 8.240 nan 0.000 0.444 53 Y N 1.476 121.921 120.300 0.241 0.000 2.348 53 Y HA 0.450 5.155 4.550 0.259 0.000 0.321 53 Y C -1.399 174.622 175.900 0.203 0.000 1.163 53 Y CA -1.097 57.146 58.100 0.238 0.000 1.070 53 Y CB 1.612 40.275 38.460 0.339 0.000 1.250 53 Y HN 0.861 nan 8.280 nan 0.000 0.425 54 T N 7.750 122.430 114.554 0.209 0.000 2.788 54 T HA 0.531 5.037 4.350 0.258 0.000 0.296 54 T C 0.077 174.736 174.700 -0.068 0.000 1.009 54 T CA -0.300 61.837 62.100 0.062 0.000 0.949 54 T CB 0.346 69.300 68.868 0.144 0.000 0.946 54 T HN 0.512 nan 8.240 nan 0.000 0.453 55 I N 3.542 123.983 120.570 -0.215 0.000 2.474 55 I HA 0.365 4.690 4.170 0.258 0.000 0.287 55 I C 0.588 176.701 176.117 -0.006 0.000 1.048 55 I CA -0.360 60.823 61.300 -0.195 0.000 1.383 55 I CB 0.742 38.580 38.000 -0.271 0.000 1.412 55 I HN 0.315 nan 8.210 nan 0.000 0.531 56 R N 4.971 125.488 120.500 0.028 0.000 2.476 56 R HA 0.449 4.944 4.340 0.258 0.000 0.305 56 R C -1.410 174.902 176.300 0.021 0.000 0.965 56 R CA -0.789 55.347 56.100 0.061 0.000 0.867 56 R CB 1.680 32.029 30.300 0.081 0.000 1.176 56 R HN 0.796 nan 8.270 nan 0.000 0.447 57 N N -0.918 117.777 118.700 -0.009 0.000 2.961 57 N HA -0.030 4.865 4.740 0.258 0.000 0.245 57 N C -0.004 175.441 175.510 -0.109 0.000 1.404 57 N CA -0.873 52.147 53.050 -0.050 0.000 0.880 57 N CB 0.811 39.273 38.487 -0.041 0.000 1.461 57 N HN 0.303 nan 8.380 nan 0.000 0.510 58 E N -0.248 119.847 120.200 -0.174 0.000 2.265 58 E HA -0.190 4.315 4.350 0.258 0.000 0.196 58 E C 0.306 176.713 176.600 -0.321 0.000 0.996 58 E CA 1.278 57.537 56.400 -0.234 0.000 0.832 58 E CB -0.143 29.404 29.700 -0.256 0.000 0.756 58 E HN 0.698 nan 8.360 nan 0.000 0.491 59 H N -1.155 117.740 119.070 -0.292 0.000 2.428 59 H HA -0.081 4.630 4.556 0.258 0.000 0.296 59 H C 1.909 176.984 175.328 -0.421 0.000 1.062 59 H CA 1.663 57.447 56.048 -0.440 0.000 1.350 59 H CB 0.456 29.668 29.762 -0.917 0.000 1.403 59 H HN 0.151 nan 8.280 nan 0.000 0.533 60 V N -3.548 116.222 119.914 -0.240 0.000 3.432 60 V HA 0.213 4.488 4.120 0.258 0.000 0.298 60 V C 0.998 177.012 176.094 -0.134 0.000 1.464 60 V CA 0.585 62.744 62.300 -0.235 0.000 1.046 60 V CB 0.944 32.631 31.823 -0.226 0.000 0.887 60 V HN 0.317 nan 8.190 nan 0.000 0.441 61 D N 1.582 121.933 120.400 -0.082 0.000 4.435 61 D HA -0.279 4.516 4.640 0.258 0.000 0.221 61 D C 0.166 176.540 176.300 0.123 0.000 1.021 61 D CA 3.044 57.053 54.000 0.014 0.000 2.165 61 D CB -1.159 39.653 40.800 0.020 0.000 1.159 61 D HN 0.984 nan 8.370 nan 0.000 0.408 62 Y N -1.809 118.502 120.300 0.018 0.000 2.609 62 Y HA 0.635 5.340 4.550 0.259 0.000 0.336 62 Y C -1.290 174.650 175.900 0.066 0.000 1.129 62 Y CA -0.699 57.418 58.100 0.027 0.000 1.040 62 Y CB 1.597 40.075 38.460 0.030 0.000 1.310 62 Y HN 0.241 nan 8.280 nan 0.000 0.460 63 V N 2.141 122.155 119.914 0.166 0.000 2.882 63 V HA 0.309 4.584 4.120 0.258 0.000 0.295 63 V C -1.670 174.501 176.094 0.129 0.000 1.273 63 V CA -0.680 61.693 62.300 0.120 0.000 0.949 63 V CB 1.906 33.797 31.823 0.113 0.000 1.071 63 V HN 0.946 nan 8.190 nan 0.000 0.432 64 D N 4.688 125.177 120.400 0.147 0.000 2.382 64 D HA 0.142 4.937 4.640 0.258 0.000 0.259 64 D C 1.097 177.465 176.300 0.114 0.000 1.224 64 D CA 0.521 54.596 54.000 0.124 0.000 0.894 64 D CB 1.941 42.798 40.800 0.095 0.000 1.127 64 D HN 0.732 nan 8.370 nan 0.000 0.487 65 V N 1.044 121.031 119.914 0.123 0.000 3.633 65 V HA 0.364 4.639 4.120 0.258 0.000 0.283 65 V C 0.917 177.327 176.094 0.526 0.000 1.305 65 V CA 0.309 62.745 62.300 0.228 0.000 1.153 65 V CB 0.184 32.062 31.823 0.091 0.000 0.950 65 V HN 0.455 nan 8.190 nan 0.000 0.432 66 G N -0.058 108.987 108.800 0.409 0.000 3.259 66 G HA2 0.546 4.661 3.960 0.258 0.000 0.178 66 G HA3 0.546 4.661 3.960 0.258 0.000 0.178 66 G C 0.242 175.187 174.900 0.075 0.000 1.129 66 G CA -0.401 44.865 45.100 0.276 0.000 0.816 66 G HN 0.625 nan 8.290 nan 0.000 0.634 67 G N -0.525 108.251 108.800 -0.040 0.000 2.265 67 G HA2 0.517 4.632 3.960 0.258 0.000 0.240 67 G HA3 0.517 4.632 3.960 0.258 0.000 0.240 67 G C 0.563 175.460 174.900 -0.005 0.000 1.270 67 G CA 1.055 46.129 45.100 -0.045 0.000 0.901 67 G HN 1.309 nan 8.290 nan 0.000 0.507 68 A N 2.594 125.357 122.820 -0.095 0.000 1.937 68 A HA 0.432 4.907 4.320 0.258 0.000 0.198 68 A C 0.077 177.445 177.584 -0.361 0.000 1.635 68 A CA -0.017 51.864 52.037 -0.261 0.000 1.111 68 A CB 0.363 19.039 19.000 -0.540 0.000 1.165 68 A HN 0.569 nan 8.150 nan 0.000 0.460 69 Y N 0.509 120.768 120.300 -0.068 0.000 2.320 69 Y HA 0.487 5.194 4.550 0.261 0.000 0.334 69 Y C 0.190 175.987 175.900 -0.172 0.000 1.055 69 Y CA -0.785 57.231 58.100 -0.140 0.000 1.143 69 Y CB 1.672 40.076 38.460 -0.093 0.000 1.193 69 Y HN 0.239 nan 8.280 nan 0.000 0.477 70 V N 0.948 120.774 119.914 -0.146 0.000 2.656 70 V HA 1.043 5.318 4.120 0.258 0.000 0.307 70 V C -0.094 175.844 176.094 -0.260 0.000 1.051 70 V CA -0.498 61.658 62.300 -0.240 0.000 0.893 70 V CB 1.429 33.052 31.823 -0.333 0.000 0.999 70 V HN 0.835 nan 8.190 nan 0.000 0.426 71 G N 3.822 112.417 108.800 -0.342 0.000 2.613 71 G HA2 0.806 4.921 3.960 0.258 0.000 0.303 71 G HA3 0.806 4.921 3.960 0.258 0.000 0.303 71 G C -2.721 172.027 174.900 -0.254 0.000 1.312 71 G CA -1.599 43.330 45.100 -0.285 0.000 1.036 71 G HN 0.759 nan 8.290 nan 0.000 0.513 72 P HA 0.149 nan 4.420 nan 0.000 0.277 72 P C 0.693 177.936 177.300 -0.094 0.000 1.276 72 P CA 1.495 64.528 63.100 -0.111 0.000 0.788 72 P CB 0.857 32.519 31.700 -0.065 0.000 1.114 73 T N -4.470 110.064 114.554 -0.034 0.000 9.639 73 T HA -0.296 4.209 4.350 0.258 0.000 0.362 73 T C 0.523 175.213 174.700 -0.017 0.000 1.812 73 T CA 1.535 63.656 62.100 0.035 0.000 2.782 73 T CB -2.629 66.343 68.868 0.173 0.000 2.606 73 T HN 0.578 nan 8.240 nan 0.000 1.105 74 Q N 1.593 121.268 119.800 -0.208 0.000 3.170 74 Q HA 0.335 4.830 4.340 0.258 0.000 0.346 74 Q C 1.253 177.175 176.000 -0.129 0.000 1.333 74 Q CA -0.246 55.368 55.803 -0.316 0.000 0.958 74 Q CB -0.078 28.308 28.738 -0.586 0.000 1.600 74 Q HN 0.623 nan 8.270 nan 0.000 0.482 75 N N 0.610 119.283 118.700 -0.045 0.000 2.443 75 N HA -0.125 4.770 4.740 0.258 0.000 0.184 75 N C 1.178 176.693 175.510 0.009 0.000 1.037 75 N CA 0.657 53.700 53.050 -0.011 0.000 0.896 75 N CB 0.268 38.760 38.487 0.008 0.000 0.959 75 N HN 0.384 nan 8.380 nan 0.000 0.442 76 R N 1.141 121.649 120.500 0.015 0.000 2.061 76 R HA -0.035 4.460 4.340 0.258 0.000 0.230 76 R C 2.191 178.515 176.300 0.040 0.000 1.140 76 R CA 0.666 56.786 56.100 0.033 0.000 0.940 76 R CB -0.908 29.421 30.300 0.048 0.000 0.839 76 R HN 0.202 nan 8.270 nan 0.000 0.429 77 I N 1.134 121.732 120.570 0.047 0.000 2.614 77 I HA -0.177 4.148 4.170 0.258 0.000 0.258 77 I C 2.038 178.246 176.117 0.150 0.000 1.189 77 I CA 0.854 62.213 61.300 0.099 0.000 1.462 77 I CB 0.076 38.159 38.000 0.139 0.000 1.092 77 I HN 0.044 nan 8.210 nan 0.000 0.442 78 L N 0.038 121.319 121.223 0.096 0.000 2.072 78 L HA -0.121 4.374 4.340 0.258 0.000 0.205 78 L C 2.695 179.612 176.870 0.079 0.000 1.079 78 L CA 1.292 56.195 54.840 0.104 0.000 0.752 78 L CB -0.512 41.566 42.059 0.031 0.000 0.906 78 L HN 0.151 nan 8.230 nan 0.000 0.436 79 R N -0.195 120.333 120.500 0.046 0.000 2.075 79 R HA -0.193 4.302 4.340 0.258 0.000 0.232 79 R C 2.276 178.591 176.300 0.024 0.000 1.126 79 R CA 1.481 57.599 56.100 0.030 0.000 0.963 79 R CB -0.218 30.095 30.300 0.023 0.000 0.858 79 R HN 0.192 nan 8.270 nan 0.000 0.435 80 L N 0.754 121.991 121.223 0.023 0.000 1.988 80 L HA -0.140 4.355 4.340 0.258 0.000 0.207 80 L C 2.322 179.176 176.870 -0.025 0.000 1.071 80 L CA 2.454 57.293 54.840 -0.001 0.000 0.744 80 L CB -0.797 41.262 42.059 -0.001 0.000 0.893 80 L HN 0.290 nan 8.230 nan 0.000 0.433 81 S N -1.055 114.625 115.700 -0.034 0.000 2.402 81 S HA -0.298 4.327 4.470 0.258 0.000 0.233 81 S C 2.128 176.709 174.600 -0.031 0.000 1.030 81 S CA 1.620 59.754 58.200 -0.110 0.000 1.003 81 S CB -0.726 62.383 63.200 -0.153 0.000 0.813 81 S HN 0.539 nan 8.310 nan 0.000 0.477 82 K N 1.126 121.542 120.400 0.025 0.000 2.062 82 K HA -0.075 4.400 4.320 0.258 0.000 0.205 82 K C 2.461 179.062 176.600 0.002 0.000 1.051 82 K CA 1.342 57.647 56.287 0.030 0.000 0.941 82 K CB -0.215 32.309 32.500 0.040 0.000 0.719 82 K HN 0.630 nan 8.250 nan 0.000 0.440 83 E N 0.722 120.918 120.200 -0.006 0.000 2.051 83 E HA -0.187 4.318 4.350 0.258 0.000 0.192 83 E C 1.767 178.351 176.600 -0.027 0.000 0.991 83 E CA 1.040 57.431 56.400 -0.015 0.000 0.799 83 E CB -0.043 29.647 29.700 -0.016 0.000 0.748 83 E HN 0.280 nan 8.360 nan 0.000 0.449 84 L N -0.156 121.042 121.223 -0.042 0.000 2.633 84 L HA 0.025 4.520 4.340 0.258 0.000 0.235 84 L C 1.362 178.199 176.870 -0.054 0.000 1.163 84 L CA 0.576 55.381 54.840 -0.057 0.000 0.859 84 L CB -0.296 41.711 42.059 -0.088 0.000 0.973 84 L HN 0.434 nan 8.230 nan 0.000 0.451 85 G N 0.882 109.660 108.800 -0.037 0.000 2.171 85 G HA2 -0.266 3.849 3.960 0.258 0.000 0.238 85 G HA3 -0.266 3.849 3.960 0.258 0.000 0.238 85 G C -0.021 174.863 174.900 -0.027 0.000 1.039 85 G CA -0.256 44.829 45.100 -0.025 0.000 0.759 85 G HN 0.309 nan 8.290 nan 0.000 0.501 86 I N 0.698 121.249 120.570 -0.032 0.000 2.354 86 I HA 0.367 4.692 4.170 0.258 0.000 0.292 86 I C 0.241 176.412 176.117 0.092 0.000 0.989 86 I CA -0.997 60.291 61.300 -0.020 0.000 1.188 86 I CB 1.240 39.140 38.000 -0.166 0.000 1.342 86 I HN -0.023 nan 8.210 nan 0.000 0.457 87 E N 3.974 124.245 120.200 0.119 0.000 2.314 87 E HA 0.396 4.901 4.350 0.258 0.000 0.262 87 E C 0.013 176.768 176.600 0.259 0.000 1.093 87 E CA -0.219 56.273 56.400 0.153 0.000 0.908 87 E CB 1.571 31.333 29.700 0.105 0.000 1.091 87 E HN 0.676 nan 8.360 nan 0.000 0.425 88 T N -1.740 112.932 114.554 0.198 0.000 2.926 88 T HA 0.705 5.210 4.350 0.258 0.000 0.289 88 T C -0.762 174.065 174.700 0.211 0.000 1.054 88 T CA -0.837 61.358 62.100 0.159 0.000 1.015 88 T CB 0.946 69.784 68.868 -0.050 0.000 1.167 88 T HN 0.485 nan 8.240 nan 0.000 0.526 89 Y N -1.217 119.073 120.300 -0.017 0.000 2.534 89 Y HA 0.687 5.392 4.550 0.258 0.000 0.345 89 Y C -0.687 175.203 175.900 -0.016 0.000 1.031 89 Y CA -1.423 56.677 58.100 -0.000 0.000 1.022 89 Y CB 1.549 40.029 38.460 0.033 0.000 1.292 89 Y HN 0.644 nan 8.280 nan 0.000 0.459 90 K N 3.093 123.471 120.400 -0.038 0.000 2.378 90 K HA 0.285 4.760 4.320 0.258 0.000 0.288 90 K C -0.780 175.730 176.600 -0.151 0.000 1.057 90 K CA -0.430 55.789 56.287 -0.113 0.000 0.971 90 K CB 1.049 33.537 32.500 -0.020 0.000 0.975 90 K HN 0.608 nan 8.250 nan 0.000 0.475 91 V N 4.792 124.565 119.914 -0.235 0.000 2.493 91 V HA -0.101 4.174 4.120 0.258 0.000 0.292 91 V C 0.882 176.961 176.094 -0.025 0.000 1.016 91 V CA -0.195 62.026 62.300 -0.132 0.000 1.097 91 V CB 0.128 31.921 31.823 -0.051 0.000 0.947 91 V HN 0.774 nan 8.190 nan 0.000 0.479 92 N N 5.062 123.795 118.700 0.054 0.000 2.429 92 N HA -0.000 4.895 4.740 0.258 0.000 0.271 92 N C -0.286 175.244 175.510 0.034 0.000 1.272 92 N CA 0.005 53.090 53.050 0.059 0.000 0.921 92 N CB 1.281 39.830 38.487 0.103 0.000 1.128 92 N HN 0.442 nan 8.380 nan 0.000 0.481 93 V N 3.783 123.700 119.914 0.006 0.000 2.776 93 V HA 0.053 4.328 4.120 0.258 0.000 0.332 93 V C 1.577 177.678 176.094 0.012 0.000 1.201 93 V CA -0.307 61.989 62.300 -0.007 0.000 1.401 93 V CB -0.083 31.710 31.823 -0.049 0.000 1.552 93 V HN 0.668 nan 8.190 nan 0.000 0.605 94 S N 1.304 117.026 115.700 0.036 0.000 2.359 94 S HA -0.154 4.471 4.470 0.258 0.000 0.223 94 S C 1.228 175.845 174.600 0.028 0.000 1.039 94 S CA 1.978 60.198 58.200 0.033 0.000 1.042 94 S CB 0.288 63.513 63.200 0.042 0.000 0.915 94 S HN 0.826 nan 8.310 nan 0.000 0.439 95 E N -0.849 119.378 120.200 0.046 0.000 3.530 95 E HA 0.453 4.958 4.350 0.258 0.000 0.175 95 E C -0.333 176.304 176.600 0.062 0.000 0.861 95 E CA -0.592 55.834 56.400 0.045 0.000 1.136 95 E CB 0.325 30.052 29.700 0.045 0.000 1.859 95 E HN 0.024 nan 8.360 nan 0.000 0.369 96 R N 0.680 121.235 120.500 0.093 0.000 2.265 96 R HA 0.373 4.868 4.340 0.258 0.000 0.314 96 R C -0.644 175.759 176.300 0.171 0.000 1.053 96 R CA -0.441 55.735 56.100 0.126 0.000 0.931 96 R CB 0.180 30.565 30.300 0.142 0.000 1.024 96 R HN 0.139 nan 8.270 nan 0.000 0.457 97 L N 2.528 123.820 121.223 0.115 0.000 2.467 97 L HA 0.151 4.646 4.340 0.258 0.000 0.270 97 L C -0.096 176.849 176.870 0.125 0.000 1.205 97 L CA 0.187 55.084 54.840 0.095 0.000 0.828 97 L CB 0.562 42.663 42.059 0.070 0.000 1.101 97 L HN 0.294 nan 8.230 nan 0.000 0.479 98 V N 1.598 121.556 119.914 0.073 0.000 2.487 98 V HA 0.448 4.723 4.120 0.258 0.000 0.298 98 V C -0.239 175.927 176.094 0.120 0.000 1.028 98 V CA -0.760 61.577 62.300 0.062 0.000 0.860 98 V CB 1.349 33.092 31.823 -0.133 0.000 0.991 98 V HN 0.794 nan 8.190 nan 0.000 0.427 99 Q N 2.832 122.754 119.800 0.203 0.000 2.235 99 Q HA 0.526 5.021 4.340 0.258 0.000 0.256 99 Q C -1.886 174.314 176.000 0.332 0.000 0.951 99 Q CA -0.670 55.297 55.803 0.273 0.000 0.890 99 Q CB 1.878 30.789 28.738 0.289 0.000 1.279 99 Q HN 0.745 nan 8.270 nan 0.000 0.444 100 Y N 3.502 123.906 120.300 0.173 0.000 2.338 100 Y HA 0.554 5.254 4.550 0.250 0.000 0.328 100 Y C -1.769 174.245 175.900 0.190 0.000 0.965 100 Y CA -0.599 57.583 58.100 0.136 0.000 1.208 100 Y CB 1.161 39.669 38.460 0.081 0.000 1.132 100 Y HN 0.434 nan 8.280 nan 0.000 0.469 101 V N 5.093 124.947 119.914 -0.099 0.000 2.623 101 V HA 0.554 4.829 4.120 0.258 0.000 0.304 101 V C -0.094 175.911 176.094 -0.150 0.000 1.054 101 V CA -0.768 61.506 62.300 -0.043 0.000 0.882 101 V CB 1.120 33.041 31.823 0.162 0.000 1.002 101 V HN 0.783 nan 8.190 nan 0.000 0.424 102 K N 2.753 123.048 120.400 -0.174 0.000 3.150 102 K HA -0.012 4.463 4.320 0.258 0.000 0.267 102 K C 1.740 178.239 176.600 -0.169 0.000 1.028 102 K CA 2.003 58.227 56.287 -0.106 0.000 0.753 102 K CB -2.016 30.481 32.500 -0.004 0.000 1.288 102 K HN 2.710 nan 8.250 nan 0.000 0.473 103 G N -2.467 106.122 108.800 -0.351 0.000 4.677 103 G HA2 0.184 4.299 3.960 0.258 0.000 0.215 103 G HA3 0.184 4.299 3.960 0.258 0.000 0.215 103 G C 1.326 176.074 174.900 -0.252 0.000 1.506 103 G CA 1.665 46.626 45.100 -0.231 0.000 1.016 103 G HN 2.274 nan 8.290 nan 0.000 0.653 104 K N 0.463 120.738 120.400 -0.209 0.000 2.202 104 K HA 0.736 5.211 4.320 0.258 0.000 0.238 104 K C 0.779 177.205 176.600 -0.291 0.000 1.070 104 K CA 1.455 57.611 56.287 -0.217 0.000 0.859 104 K CB -0.093 32.233 32.500 -0.290 0.000 1.140 104 K HN 2.110 nan 8.250 nan 0.000 0.515 105 T N -1.392 112.952 114.554 -0.350 0.000 2.912 105 T HA 0.646 5.151 4.350 0.258 0.000 0.299 105 T C -1.498 172.934 174.700 -0.446 0.000 1.052 105 T CA -0.564 61.411 62.100 -0.208 0.000 0.996 105 T CB 0.649 69.580 68.868 0.104 0.000 1.070 105 T HN 0.450 nan 8.240 nan 0.000 0.465 106 Y N 3.011 123.375 120.300 0.106 0.000 2.391 106 Y HA 0.593 5.269 4.550 0.209 0.000 0.341 106 Y C -2.481 173.496 175.900 0.129 0.000 0.965 106 Y CA -2.430 55.729 58.100 0.099 0.000 1.067 106 Y CB 2.619 41.133 38.460 0.091 0.000 1.199 106 Y HN 0.503 nan 8.280 nan 0.000 0.450 107 P HA 0.656 nan 4.420 nan 0.000 0.303 107 P C -0.172 177.267 177.300 0.231 0.000 1.370 107 P CA 0.194 63.450 63.100 0.261 0.000 0.854 107 P CB 0.855 32.735 31.700 0.299 0.000 0.946 108 F N -0.524 119.538 119.950 0.186 0.000 3.024 108 F HA 0.379 5.061 4.527 0.258 0.000 0.294 108 F C 1.758 177.600 175.800 0.071 0.000 0.654 108 F CA -0.058 58.020 58.000 0.131 0.000 0.856 108 F CB -1.135 37.960 39.000 0.159 0.000 3.563 108 F HN 0.427 nan 8.300 nan 0.000 0.212 109 R N 0.764 121.273 120.500 0.015 0.000 2.213 109 R HA 0.498 4.993 4.340 0.258 0.000 0.198 109 R C 2.778 179.031 176.300 -0.079 0.000 1.047 109 R CA 1.979 58.041 56.100 -0.063 0.000 0.951 109 R CB -1.653 28.555 30.300 -0.153 0.000 0.730 109 R HN 2.749 nan 8.270 nan 0.000 0.493 117 N N 2.530 121.351 118.700 0.203 0.000 2.426 117 N HA 0.314 5.209 4.740 0.258 0.000 0.257 117 N C -1.376 174.262 175.510 0.213 0.000 1.002 117 N CA -1.305 51.853 53.050 0.181 0.000 0.942 117 N CB 1.863 40.428 38.487 0.130 0.000 1.112 117 N HN -0.277 nan 8.380 nan 0.000 0.499 118 P HA -0.256 nan 4.420 nan 0.000 0.211 118 P C 1.470 178.891 177.300 0.201 0.000 0.906 118 P CA 1.275 64.528 63.100 0.255 0.000 1.017 118 P CB 0.075 31.854 31.700 0.132 0.000 0.717 119 I N -1.478 119.134 120.570 0.070 0.000 2.290 119 I HA -0.337 3.988 4.170 0.258 0.000 0.253 119 I C 2.012 178.109 176.117 -0.033 0.000 1.112 119 I CA 1.913 63.201 61.300 -0.020 0.000 1.377 119 I CB -0.490 37.487 38.000 -0.038 0.000 1.060 119 I HN -0.060 nan 8.210 nan 0.000 0.428 120 A N -0.714 122.129 122.820 0.038 0.000 2.016 120 A HA -0.195 4.280 4.320 0.258 0.000 0.217 120 A C 2.110 179.743 177.584 0.080 0.000 1.162 120 A CA 1.358 53.386 52.037 -0.015 0.000 0.662 120 A CB -0.772 18.224 19.000 -0.006 0.000 0.812 120 A HN 0.696 nan 8.150 nan 0.000 0.450 121 Y N -0.904 119.527 120.300 0.218 0.000 2.397 121 Y HA 0.200 4.917 4.550 0.278 0.000 0.292 121 Y C 1.637 177.658 175.900 0.202 0.000 1.115 121 Y CA 0.678 59.048 58.100 0.451 0.000 1.208 121 Y CB -0.322 38.260 38.460 0.204 0.000 1.046 121 Y HN 0.081 nan 8.280 nan 0.000 0.552 122 L N 0.678 121.525 121.223 -0.627 0.000 2.079 122 L HA -0.220 4.275 4.340 0.258 0.000 0.210 122 L C 2.020 178.719 176.870 -0.285 0.000 1.081 122 L CA 1.958 56.466 54.840 -0.554 0.000 0.752 122 L CB -0.537 41.296 42.059 -0.375 0.000 0.896 122 L HN 0.315 nan 8.230 nan 0.000 0.433 123 D N -1.050 119.228 120.400 -0.204 0.000 2.097 123 D HA -0.204 4.591 4.640 0.258 0.000 0.197 123 D C 1.987 178.168 176.300 -0.198 0.000 0.984 123 D CA 1.198 55.082 54.000 -0.194 0.000 0.826 123 D CB -0.105 40.578 40.800 -0.196 0.000 0.973 123 D HN 0.187 nan 8.370 nan 0.000 0.460 124 Y N 0.790 120.988 120.300 -0.171 0.000 1.967 124 Y HA -0.375 4.336 4.550 0.268 0.000 0.260 124 Y C 2.283 178.092 175.900 -0.152 0.000 1.181 124 Y CA 2.284 60.283 58.100 -0.167 0.000 1.097 124 Y CB -0.647 37.948 38.460 0.225 0.000 0.934 124 Y HN 0.225 nan 8.280 nan 0.000 0.492 125 N N -0.662 118.227 118.700 0.315 0.000 2.409 125 N HA -0.135 4.760 4.740 0.258 0.000 0.179 125 N C 1.310 176.895 175.510 0.125 0.000 1.032 125 N CA 1.033 54.312 53.050 0.382 0.000 0.898 125 N CB -0.486 38.171 38.487 0.283 0.000 0.971 125 N HN 0.273 nan 8.380 nan 0.000 0.441 126 N N 0.306 118.988 118.700 -0.030 0.000 2.205 126 N HA -0.167 4.728 4.740 0.258 0.000 0.186 126 N C 1.539 176.987 175.510 -0.102 0.000 1.015 126 N CA 0.940 53.947 53.050 -0.071 0.000 0.862 126 N CB -0.163 38.258 38.487 -0.110 0.000 0.986 126 N HN 0.426 nan 8.380 nan 0.000 0.429 127 L N -0.829 120.257 121.223 -0.227 0.000 2.072 127 L HA 0.015 4.510 4.340 0.258 0.000 0.205 127 L C 1.724 178.415 176.870 -0.299 0.000 1.079 127 L CA 1.275 55.896 54.840 -0.365 0.000 0.752 127 L CB -0.556 41.094 42.059 -0.681 0.000 0.906 127 L HN 0.264 nan 8.230 nan 0.000 0.436 128 W N 0.112 121.378 121.300 -0.057 0.000 2.476 128 W HA -0.000 4.813 4.660 0.256 0.000 0.281 128 W C 2.737 179.220 176.519 -0.060 0.000 1.230 128 W CA 0.813 58.110 57.345 -0.080 0.000 1.287 128 W CB -0.585 28.837 29.460 -0.064 0.000 1.108 128 W HN 0.248 nan 8.180 nan 0.000 0.567 129 R N 0.293 120.874 120.500 0.135 0.000 2.080 129 R HA -0.155 4.340 4.340 0.258 0.000 0.236 129 R C 2.241 178.550 176.300 0.015 0.000 1.137 129 R CA 2.704 58.840 56.100 0.060 0.000 0.943 129 R CB -0.596 29.723 30.300 0.033 0.000 0.846 129 R HN -0.061 nan 8.270 nan 0.000 0.431 130 T N 1.049 115.589 114.554 -0.023 0.000 2.720 130 T HA -0.157 4.348 4.350 0.258 0.000 0.268 130 T C 1.805 176.467 174.700 -0.063 0.000 1.037 130 T CA 1.486 63.556 62.100 -0.051 0.000 1.144 130 T CB -0.168 68.647 68.868 -0.088 0.000 0.864 130 T HN 0.212 nan 8.240 nan 0.000 0.444 131 I N 0.975 121.509 120.570 -0.059 0.000 2.361 131 I HA -0.172 4.153 4.170 0.258 0.000 0.251 131 I C 2.202 178.299 176.117 -0.033 0.000 1.133 131 I CA 1.166 62.432 61.300 -0.056 0.000 1.413 131 I CB -0.222 37.773 38.000 -0.008 0.000 1.073 131 I HN 0.179 nan 8.210 nan 0.000 0.424 132 D N 0.488 120.887 120.400 -0.002 0.000 2.120 132 D HA -0.108 4.687 4.640 0.258 0.000 0.202 132 D C 1.842 178.144 176.300 0.005 0.000 0.972 132 D CA 0.926 54.923 54.000 -0.004 0.000 0.837 132 D CB -0.454 40.350 40.800 0.007 0.000 0.989 132 D HN 0.247 nan 8.370 nan 0.000 0.469 133 N N 0.720 119.428 118.700 0.013 0.000 2.137 133 N HA -0.124 4.771 4.740 0.258 0.000 0.190 133 N C 1.877 177.429 175.510 0.071 0.000 1.017 133 N CA 0.764 53.834 53.050 0.034 0.000 0.859 133 N CB -0.316 38.189 38.487 0.030 0.000 1.002 133 N HN 0.281 nan 8.380 nan 0.000 0.428 134 M N -0.107 119.516 119.600 0.038 0.000 2.175 134 M HA -0.029 4.606 4.480 0.258 0.000 0.264 134 M C 2.175 178.580 176.300 0.176 0.000 1.063 134 M CA 1.270 56.619 55.300 0.081 0.000 1.119 134 M CB -0.662 31.785 32.600 -0.254 0.000 1.377 134 M HN 0.204 nan 8.290 nan 0.000 0.415 135 G N 0.764 109.605 108.800 0.069 0.000 2.469 135 G HA2 -0.259 3.856 3.960 0.258 0.000 0.219 135 G HA3 -0.259 3.856 3.960 0.258 0.000 0.219 135 G C 1.557 176.507 174.900 0.082 0.000 1.150 135 G CA 1.113 46.248 45.100 0.060 0.000 0.763 135 G HN 0.352 nan 8.290 nan 0.000 0.561 136 K N 0.479 120.920 120.400 0.068 0.000 2.107 136 K HA -0.160 4.315 4.320 0.258 0.000 0.211 136 K C 2.411 179.055 176.600 0.072 0.000 1.049 136 K CA 1.728 58.047 56.287 0.054 0.000 0.927 136 K CB -0.147 32.382 32.500 0.048 0.000 0.714 136 K HN 0.452 nan 8.250 nan 0.000 0.452 137 E N 0.061 120.342 120.200 0.136 0.000 2.338 137 E HA -0.089 4.416 4.350 0.258 0.000 0.197 137 E C 0.010 176.648 176.600 0.063 0.000 1.007 137 E CA 0.454 56.915 56.400 0.102 0.000 0.849 137 E CB 0.016 29.806 29.700 0.149 0.000 0.774 137 E HN 0.343 nan 8.360 nan 0.000 0.506 138 I N 3.434 124.073 120.570 0.115 0.000 2.307 138 I HA 0.158 4.483 4.170 0.258 0.000 0.289 138 I C -2.289 173.857 176.117 0.047 0.000 1.021 138 I CA -2.495 58.866 61.300 0.102 0.000 1.224 138 I CB 0.860 38.993 38.000 0.220 0.000 1.376 138 I HN -0.288 nan 8.210 nan 0.000 0.470 139 P HA 0.001 nan 4.420 nan 0.000 0.265 139 P C 1.091 178.386 177.300 -0.008 0.000 1.222 139 P CA -0.018 63.041 63.100 -0.069 0.000 0.767 139 P CB 0.670 32.267 31.700 -0.172 0.000 0.801 140 T N -0.592 113.997 114.554 0.058 0.000 2.881 140 T HA -0.166 4.339 4.350 0.258 0.000 0.270 140 T C 1.016 175.854 174.700 0.229 0.000 1.068 140 T CA 1.286 63.515 62.100 0.214 0.000 1.131 140 T CB -0.596 68.288 68.868 0.027 0.000 0.871 140 T HN 0.182 nan 8.240 nan 0.000 0.479 141 D N 1.729 122.146 120.400 0.027 0.000 2.363 141 D HA 0.298 5.093 4.640 0.258 0.000 0.220 141 D C 0.773 176.915 176.300 -0.263 0.000 0.994 141 D CA 0.889 54.874 54.000 -0.024 0.000 0.890 141 D CB 0.257 41.041 40.800 -0.026 0.000 0.906 141 D HN 0.659 nan 8.370 nan 0.000 0.530 142 A N 0.494 122.978 122.820 -0.561 0.000 3.134 142 A HA 0.225 4.700 4.320 0.258 0.000 0.237 142 A C -2.051 174.757 177.584 -1.294 0.000 1.233 142 A CA -0.649 50.444 52.037 -1.574 0.000 1.112 142 A CB 0.472 18.610 19.000 -1.438 0.000 1.365 142 A HN -0.186 nan 8.150 nan 0.000 0.796 143 P HA -0.198 nan 4.420 nan 0.000 0.220 143 P C 1.317 178.486 177.300 -0.217 0.000 1.144 143 P CA 1.681 64.585 63.100 -0.326 0.000 0.800 143 P CB -0.404 31.104 31.700 -0.321 0.000 0.772 144 W N 0.958 122.203 121.300 -0.093 0.000 2.468 144 W HA 0.028 4.843 4.660 0.258 0.000 0.262 144 W C 1.342 177.829 176.519 -0.053 0.000 1.241 144 W CA 0.479 57.786 57.345 -0.063 0.000 1.232 144 W CB -1.696 27.725 29.460 -0.064 0.000 1.124 144 W HN -0.008 nan 8.180 nan 0.000 0.597 145 E N 0.990 120.958 120.200 -0.387 0.000 2.481 145 E HA 0.152 4.657 4.350 0.258 0.000 0.195 145 E C 1.271 177.770 176.600 -0.169 0.000 1.047 145 E CA 0.159 56.420 56.400 -0.232 0.000 0.867 145 E CB -0.126 29.375 29.700 -0.333 0.000 0.858 145 E HN 0.222 nan 8.360 nan 0.000 0.513 146 A N 1.633 124.355 122.820 -0.164 0.000 2.567 146 A HA -0.143 4.332 4.320 0.258 0.000 0.240 146 A C 1.278 178.720 177.584 -0.238 0.000 1.053 146 A CA 0.102 52.037 52.037 -0.170 0.000 0.755 146 A CB 0.412 19.334 19.000 -0.130 0.000 0.978 146 A HN 0.157 nan 8.150 nan 0.000 0.507 147 Q N 0.457 120.091 119.800 -0.277 0.000 2.173 147 Q HA -0.197 4.298 4.340 0.258 0.000 0.208 147 Q C 0.436 176.118 176.000 -0.531 0.000 0.989 147 Q CA 1.704 57.289 55.803 -0.364 0.000 0.872 147 Q CB -0.059 28.451 28.738 -0.380 0.000 0.909 147 Q HN 0.907 nan 8.270 nan 0.000 0.420 148 H N -1.313 117.402 119.070 -0.591 0.000 2.507 148 H HA 0.271 4.982 4.556 0.259 0.000 0.294 148 H C 1.387 176.266 175.328 -0.748 0.000 1.064 148 H CA 0.420 55.971 56.048 -0.828 0.000 1.138 148 H CB 0.319 29.173 29.762 -1.514 0.000 1.515 148 H HN 0.242 nan 8.280 nan 0.000 0.547 149 A N 1.059 123.693 122.820 -0.311 0.000 1.870 149 A HA -0.250 4.225 4.320 0.258 0.000 0.219 149 A C 2.131 179.723 177.584 0.013 0.000 1.224 149 A CA 2.122 54.107 52.037 -0.086 0.000 0.650 149 A CB -0.240 18.750 19.000 -0.016 0.000 0.836 149 A HN 0.299 nan 8.150 nan 0.000 0.454 150 D N -0.859 119.536 120.400 -0.008 0.000 2.084 150 D HA -0.170 4.625 4.640 0.258 0.000 0.194 150 D C 1.956 178.315 176.300 0.098 0.000 0.990 150 D CA 1.718 55.744 54.000 0.044 0.000 0.826 150 D CB -0.353 40.456 40.800 0.014 0.000 0.971 150 D HN 0.615 nan 8.370 nan 0.000 0.453 151 K N -0.091 120.366 120.400 0.095 0.000 2.059 151 K HA -0.198 4.277 4.320 0.258 0.000 0.212 151 K C 2.091 178.901 176.600 0.351 0.000 1.050 151 K CA 1.474 57.875 56.287 0.190 0.000 0.927 151 K CB -0.134 32.487 32.500 0.201 0.000 0.714 151 K HN 0.128 nan 8.250 nan 0.000 0.447 152 W N 1.219 122.575 121.300 0.093 0.000 2.476 152 W HA -0.013 4.803 4.660 0.260 0.000 0.281 152 W C 1.919 178.507 176.519 0.115 0.000 1.230 152 W CA 0.457 57.860 57.345 0.096 0.000 1.287 152 W CB -0.900 28.626 29.460 0.109 0.000 1.108 152 W HN 0.268 nan 8.180 nan 0.000 0.567 153 D N 0.072 120.670 120.400 0.331 0.000 2.123 153 D HA -0.120 4.675 4.640 0.258 0.000 0.200 153 D C 1.974 178.389 176.300 0.191 0.000 0.976 153 D CA 1.159 55.308 54.000 0.248 0.000 0.831 153 D CB 0.128 41.043 40.800 0.192 0.000 0.974 153 D HN -0.262 nan 8.370 nan 0.000 0.469 154 K N -0.049 120.446 120.400 0.158 0.000 2.211 154 K HA -0.060 4.415 4.320 0.258 0.000 0.204 154 K C 1.036 177.707 176.600 0.119 0.000 1.047 154 K CA 0.229 56.587 56.287 0.117 0.000 0.935 154 K CB -0.430 32.128 32.500 0.097 0.000 0.728 154 K HN 0.305 nan 8.250 nan 0.000 0.452 155 M N 0.498 120.185 119.600 0.146 0.000 2.249 155 M HA 0.038 4.673 4.480 0.258 0.000 0.351 155 M C -0.085 176.281 176.300 0.110 0.000 1.180 155 M CA 0.130 55.499 55.300 0.114 0.000 1.127 155 M CB 1.184 33.854 32.600 0.117 0.000 1.546 155 M HN -0.139 nan 8.290 nan 0.000 0.461 156 T N 2.873 117.472 114.554 0.075 0.000 2.904 156 T HA 0.173 4.678 4.350 0.258 0.000 0.290 156 T C 0.760 175.482 174.700 0.037 0.000 1.018 156 T CA -0.573 61.567 62.100 0.065 0.000 1.075 156 T CB 0.959 69.859 68.868 0.053 0.000 0.986 156 T HN 0.796 nan 8.240 nan 0.000 0.523 157 M N 3.345 122.956 119.600 0.019 0.000 2.460 157 M HA 0.116 4.751 4.480 0.258 0.000 0.263 157 M C 1.939 178.208 176.300 -0.050 0.000 1.071 157 M CA 1.518 56.794 55.300 -0.040 0.000 1.096 157 M CB -0.377 32.139 32.600 -0.139 0.000 1.408 157 M HN 0.608 nan 8.290 nan 0.000 0.463 158 K N 0.224 120.610 120.400 -0.024 0.000 2.007 158 K HA -0.176 4.299 4.320 0.258 0.000 0.206 158 K C 1.697 178.320 176.600 0.038 0.000 1.047 158 K CA 1.755 58.056 56.287 0.024 0.000 0.937 158 K CB -0.272 32.206 32.500 -0.036 0.000 0.718 158 K HN 0.584 nan 8.250 nan 0.000 0.438 159 E N 1.015 121.220 120.200 0.007 0.000 2.077 159 E HA -0.239 4.266 4.350 0.258 0.000 0.193 159 E C 2.206 178.783 176.600 -0.037 0.000 0.989 159 E CA 0.986 57.380 56.400 -0.010 0.000 0.800 159 E CB -0.553 29.143 29.700 -0.007 0.000 0.746 159 E HN 0.226 nan 8.360 nan 0.000 0.452 160 L N 1.682 122.876 121.223 -0.048 0.000 1.990 160 L HA -0.196 4.299 4.340 0.258 0.000 0.213 160 L C 2.429 179.235 176.870 -0.107 0.000 1.072 160 L CA 1.685 56.468 54.840 -0.096 0.000 0.755 160 L CB -0.446 41.541 42.059 -0.120 0.000 0.889 160 L HN 0.152 nan 8.230 nan 0.000 0.432 161 I N -0.474 120.047 120.570 -0.082 0.000 2.127 161 I HA -0.330 3.995 4.170 0.258 0.000 0.241 161 I C 2.133 178.177 176.117 -0.122 0.000 1.075 161 I CA 1.599 62.829 61.300 -0.116 0.000 1.334 161 I CB -0.679 37.273 38.000 -0.080 0.000 1.040 161 I HN 0.326 nan 8.210 nan 0.000 0.405 162 D N 0.907 121.270 120.400 -0.062 0.000 2.104 162 D HA -0.223 4.572 4.640 0.258 0.000 0.194 162 D C 2.063 178.278 176.300 -0.142 0.000 0.994 162 D CA 1.257 55.208 54.000 -0.082 0.000 0.830 162 D CB -0.358 40.425 40.800 -0.027 0.000 0.959 162 D HN 0.260 nan 8.370 nan 0.000 0.452 163 K N 0.111 120.433 120.400 -0.130 0.000 2.152 163 K HA -0.119 4.356 4.320 0.258 0.000 0.206 163 K C 2.083 178.571 176.600 -0.188 0.000 1.048 163 K CA 0.846 57.038 56.287 -0.159 0.000 0.933 163 K CB 0.006 32.436 32.500 -0.117 0.000 0.721 163 K HN 0.144 nan 8.250 nan 0.000 0.447 164 I N 0.025 120.500 120.570 -0.158 0.000 2.499 164 I HA -0.112 4.213 4.170 0.258 0.000 0.243 164 I C 0.762 176.836 176.117 -0.072 0.000 1.085 164 I CA -0.140 61.089 61.300 -0.117 0.000 1.422 164 I CB 0.141 38.061 38.000 -0.133 0.000 1.165 164 I HN 0.049 nan 8.210 nan 0.000 0.440 165 C N 1.077 120.305 119.300 -0.120 0.000 2.632 165 C HA -0.027 4.588 4.460 0.258 0.000 0.415 165 C C 1.039 176.012 174.990 -0.028 0.000 1.332 165 C CA -0.615 58.359 59.018 -0.074 0.000 1.874 165 C CB -0.547 27.076 27.740 -0.196 0.000 2.596 165 C HN 0.504 nan 8.230 nan 0.000 0.590 166 W N 1.359 122.564 121.300 -0.159 0.000 2.640 166 W HA 0.107 4.922 4.660 0.258 0.000 0.268 166 W C 1.598 178.045 176.519 -0.119 0.000 1.263 166 W CA 0.413 57.685 57.345 -0.120 0.000 1.344 166 W CB -0.566 28.832 29.460 -0.104 0.000 1.093 166 W HN 0.723 nan 8.180 nan 0.000 0.603 167 T N -2.692 111.894 114.554 0.054 0.000 2.952 167 T HA 0.382 4.887 4.350 0.258 0.000 0.286 167 T C 0.685 175.331 174.700 -0.089 0.000 1.024 167 T CA -0.693 61.393 62.100 -0.025 0.000 1.029 167 T CB 2.392 71.220 68.868 -0.067 0.000 1.094 167 T HN -0.126 nan 8.240 nan 0.000 0.515 168 K N -0.027 120.332 120.400 -0.068 0.000 2.418 168 K HA 0.060 4.535 4.320 0.258 0.000 0.195 168 K C 1.990 178.533 176.600 -0.096 0.000 1.035 168 K CA 0.423 56.664 56.287 -0.075 0.000 1.003 168 K CB -0.118 32.369 32.500 -0.023 0.000 0.793 168 K HN 0.628 nan 8.250 nan 0.000 0.494 169 T N 0.737 115.224 114.554 -0.111 0.000 2.698 169 T HA -0.098 4.407 4.350 0.258 0.000 0.260 169 T C 1.900 176.465 174.700 -0.226 0.000 1.044 169 T CA 1.300 63.333 62.100 -0.111 0.000 1.149 169 T CB -0.222 68.588 68.868 -0.097 0.000 0.864 169 T HN 0.276 nan 8.240 nan 0.000 0.419 170 A N 1.972 124.521 122.820 -0.452 0.000 1.859 170 A HA -0.189 4.286 4.320 0.258 0.000 0.218 170 A C 2.608 179.961 177.584 -0.386 0.000 1.209 170 A CA 3.307 54.996 52.037 -0.580 0.000 0.639 170 A CB -1.484 17.166 19.000 -0.583 0.000 0.835 170 A HN 0.538 nan 8.150 nan 0.000 0.450 171 R N -1.588 118.675 120.500 -0.395 0.000 2.136 171 R HA -0.266 4.229 4.340 0.258 0.000 0.242 171 R C 2.613 178.341 176.300 -0.953 0.000 1.131 171 R CA 4.111 59.859 56.100 -0.585 0.000 0.937 171 R CB -1.953 28.112 30.300 -0.393 0.000 0.863 171 R HN 0.985 nan 8.270 nan 0.000 0.435 172 R N -0.599 119.598 120.500 -0.505 0.000 2.080 172 R HA 0.007 4.502 4.340 0.258 0.000 0.236 172 R C 2.348 178.590 176.300 -0.097 0.000 1.137 172 R CA 1.930 57.882 56.100 -0.246 0.000 0.943 172 R CB -1.591 28.726 30.300 0.028 0.000 0.846 172 R HN 0.782 nan 8.270 nan 0.000 0.431 173 F N 1.444 121.335 119.950 -0.099 0.000 2.202 173 F HA -0.035 4.654 4.527 0.269 0.000 0.301 173 F C 2.569 178.446 175.800 0.128 0.000 1.082 173 F CA 1.081 59.144 58.000 0.105 0.000 1.313 173 F CB -0.362 38.820 39.000 0.303 0.000 1.024 173 F HN 0.362 nan 8.300 nan 0.000 0.495 174 A N -0.514 122.222 122.820 -0.142 0.000 1.872 174 A HA -0.151 4.324 4.320 0.258 0.000 0.214 174 A C 1.978 179.535 177.584 -0.044 0.000 1.187 174 A CA 1.394 53.340 52.037 -0.152 0.000 0.614 174 A CB -1.408 17.407 19.000 -0.310 0.000 0.826 174 A HN 0.447 nan 8.150 nan 0.000 0.442 175 Y N 0.074 120.330 120.300 -0.073 0.000 2.102 175 Y HA -0.259 4.447 4.550 0.260 0.000 0.280 175 Y C 2.321 178.167 175.900 -0.090 0.000 1.178 175 Y CA 1.168 59.218 58.100 -0.085 0.000 1.146 175 Y CB -1.205 37.222 38.460 -0.055 0.000 0.968 175 Y HN 0.414 nan 8.280 nan 0.000 0.504 176 L N -1.293 119.959 121.223 0.048 0.000 2.141 176 L HA -0.144 4.351 4.340 0.258 0.000 0.209 176 L C 2.326 179.113 176.870 -0.137 0.000 1.094 176 L CA 1.221 56.030 54.840 -0.052 0.000 0.763 176 L CB -0.604 41.413 42.059 -0.071 0.000 0.908 176 L HN 0.121 nan 8.230 nan 0.000 0.437 177 F N -0.053 119.694 119.950 -0.338 0.000 2.126 177 F HA -0.212 4.468 4.527 0.255 0.000 0.299 177 F C 2.034 177.774 175.800 -0.099 0.000 1.096 177 F CA 2.128 59.952 58.000 -0.294 0.000 1.255 177 F CB -0.278 38.647 39.000 -0.126 0.000 0.997 177 F HN -0.097 nan 8.300 nan 0.000 0.479 178 V N 1.099 121.108 119.914 0.159 0.000 2.295 178 V HA -0.333 3.942 4.120 0.258 0.000 0.246 178 V C 2.208 178.237 176.094 -0.108 0.000 1.049 178 V CA 2.084 64.360 62.300 -0.040 0.000 1.024 178 V CB -0.880 30.765 31.823 -0.298 0.000 0.648 178 V HN 0.384 nan 8.190 nan 0.000 0.447 179 N N 0.395 119.032 118.700 -0.106 0.000 2.018 179 N HA -0.179 4.716 4.740 0.258 0.000 0.196 179 N C 1.775 177.200 175.510 -0.143 0.000 1.043 179 N CA 2.003 54.982 53.050 -0.119 0.000 0.856 179 N CB -0.475 37.973 38.487 -0.064 0.000 1.042 179 N HN 0.420 nan 8.380 nan 0.000 0.423 180 I N 1.373 121.853 120.570 -0.151 0.000 2.226 180 I HA -0.235 4.090 4.170 0.258 0.000 0.245 180 I C 1.795 177.874 176.117 -0.063 0.000 1.100 180 I CA 0.989 62.223 61.300 -0.109 0.000 1.374 180 I CB -0.177 37.709 38.000 -0.190 0.000 1.057 180 I HN 0.158 nan 8.210 nan 0.000 0.413 181 N N 0.201 118.810 118.700 -0.153 0.000 2.290 181 N HA -0.037 4.858 4.740 0.258 0.000 0.179 181 N C 1.237 176.777 175.510 0.051 0.000 1.016 181 N CA 1.547 54.610 53.050 0.022 0.000 0.871 181 N CB 0.306 38.724 38.487 -0.115 0.000 0.987 181 N HN 0.324 nan 8.380 nan 0.000 0.431 182 V N -1.481 118.389 119.914 -0.074 0.000 2.988 182 V HA 0.224 4.499 4.120 0.258 0.000 0.356 182 V C 0.396 176.332 176.094 -0.263 0.000 1.380 182 V CA -0.120 62.104 62.300 -0.127 0.000 1.184 182 V CB -0.539 31.317 31.823 0.056 0.000 1.204 182 V HN 0.224 nan 8.190 nan 0.000 0.530 183 T N -2.091 112.192 114.554 -0.452 0.000 3.669 183 T HA -0.221 4.284 4.350 0.258 0.000 0.371 183 T C 0.297 174.829 174.700 -0.280 0.000 0.763 183 T CA 1.274 63.120 62.100 -0.422 0.000 1.877 183 T CB -2.436 66.093 68.868 -0.566 0.000 1.799 183 T HN 0.966 nan 8.240 nan 0.000 0.720 184 S N -0.176 115.360 115.700 -0.273 0.000 2.671 184 S HA 0.574 5.199 4.470 0.258 0.000 0.277 184 S C -1.042 173.363 174.600 -0.325 0.000 1.165 184 S CA -1.118 56.864 58.200 -0.363 0.000 0.822 184 S CB 1.738 64.579 63.200 -0.597 0.000 1.150 184 S HN 0.394 nan 8.310 nan 0.000 0.479 185 E N 1.678 121.635 120.200 -0.404 0.000 2.197 185 E HA 0.298 4.803 4.350 0.258 0.000 0.281 185 E C -1.878 174.463 176.600 -0.433 0.000 0.995 185 E CA -2.241 53.928 56.400 -0.385 0.000 0.808 185 E CB 0.980 30.416 29.700 -0.439 0.000 1.093 185 E HN 0.132 nan 8.360 nan 0.000 0.394 186 P HA -0.252 nan 4.420 nan 0.000 0.219 186 P C 1.209 178.375 177.300 -0.224 0.000 1.158 186 P CA 1.729 64.676 63.100 -0.255 0.000 0.895 186 P CB -0.087 31.489 31.700 -0.206 0.000 0.792 187 H N -0.645 118.317 119.070 -0.180 0.000 2.543 187 H HA -0.012 4.699 4.556 0.258 0.000 0.286 187 H C 0.944 176.229 175.328 -0.071 0.000 1.037 187 H CA 1.099 57.076 56.048 -0.119 0.000 1.250 187 H CB -0.474 29.212 29.762 -0.126 0.000 1.373 187 H HN 0.278 nan 8.280 nan 0.000 0.580 188 E N 1.087 120.984 120.200 -0.505 0.000 2.460 188 E HA 0.116 4.621 4.350 0.258 0.000 0.200 188 E C 0.483 177.038 176.600 -0.075 0.000 1.011 188 E CA 0.208 56.425 56.400 -0.305 0.000 0.912 188 E CB 1.200 30.609 29.700 -0.485 0.000 0.953 188 E HN 0.366 nan 8.360 nan 0.000 0.494 189 V N -0.926 118.956 119.914 -0.054 0.000 2.555 189 V HA 0.433 4.708 4.120 0.258 0.000 0.302 189 V C 0.005 176.245 176.094 0.244 0.000 1.038 189 V CA -1.211 61.183 62.300 0.156 0.000 0.887 189 V CB 1.854 33.809 31.823 0.219 0.000 0.991 189 V HN -0.016 nan 8.190 nan 0.000 0.434 190 S N 3.837 119.754 115.700 0.361 0.000 2.546 190 S HA 0.372 4.997 4.470 0.258 0.000 0.290 190 S C 1.506 176.350 174.600 0.407 0.000 1.290 190 S CA 0.253 58.672 58.200 0.365 0.000 1.069 190 S CB 0.774 64.222 63.200 0.413 0.000 0.846 190 S HN 1.778 nan 8.310 nan 0.000 0.495 191 A N 5.499 128.486 122.820 0.280 0.000 1.877 191 A HA -0.055 4.420 4.320 0.258 0.000 0.216 191 A C 2.037 179.798 177.584 0.295 0.000 1.186 191 A CA 1.660 53.831 52.037 0.224 0.000 0.620 191 A CB -0.985 18.060 19.000 0.075 0.000 0.822 191 A HN 0.924 nan 8.150 nan 0.000 0.443 192 L N -1.387 120.056 121.223 0.366 0.000 1.978 192 L HA -0.220 4.275 4.340 0.258 0.000 0.218 192 L C 2.246 179.361 176.870 0.407 0.000 1.075 192 L CA 2.732 57.829 54.840 0.429 0.000 0.767 192 L CB -0.963 41.342 42.059 0.410 0.000 0.890 192 L HN 0.679 nan 8.230 nan 0.000 0.434 193 W N -0.693 120.752 121.300 0.241 0.000 2.335 193 W HA -0.309 4.506 4.660 0.259 0.000 0.311 193 W C 2.438 179.215 176.519 0.430 0.000 1.213 193 W CA 2.074 59.561 57.345 0.237 0.000 1.274 193 W CB -0.766 28.798 29.460 0.174 0.000 1.148 193 W HN 0.298 nan 8.180 nan 0.000 0.498 194 F N 0.598 120.623 119.950 0.124 0.000 2.102 194 F HA -0.184 4.497 4.527 0.257 0.000 0.298 194 F C 2.204 177.955 175.800 -0.082 0.000 1.105 194 F CA 2.187 60.084 58.000 -0.172 0.000 1.239 194 F CB -0.810 38.211 39.000 0.035 0.000 0.991 194 F HN -0.186 nan 8.300 nan 0.000 0.474 195 L N -1.299 119.975 121.223 0.086 0.000 2.042 195 L HA -0.243 4.252 4.340 0.258 0.000 0.210 195 L C 2.343 179.186 176.870 -0.044 0.000 1.076 195 L CA 1.775 56.613 54.840 -0.005 0.000 0.749 195 L CB -1.037 41.045 42.059 0.038 0.000 0.893 195 L HN 0.465 nan 8.230 nan 0.000 0.432 196 W N 0.155 121.368 121.300 -0.145 0.000 2.355 196 W HA -0.316 4.500 4.660 0.260 0.000 0.309 196 W C 2.647 178.983 176.519 -0.305 0.000 1.206 196 W CA 1.663 58.902 57.345 -0.176 0.000 1.284 196 W CB -0.700 28.686 29.460 -0.123 0.000 1.145 196 W HN 0.109 nan 8.180 nan 0.000 0.502 197 Y N 0.752 120.668 120.300 -0.641 0.000 2.081 197 Y HA -0.345 4.359 4.550 0.257 0.000 0.280 197 Y C 2.390 177.761 175.900 -0.881 0.000 1.163 197 Y CA 3.266 60.778 58.100 -0.980 0.000 1.135 197 Y CB -0.926 36.879 38.460 -1.092 0.000 0.970 197 Y HN -0.129 nan 8.280 nan 0.000 0.498 198 V N 0.957 120.510 119.914 -0.602 0.000 2.261 198 V HA -0.313 3.962 4.120 0.258 0.000 0.246 198 V C 2.496 178.272 176.094 -0.531 0.000 1.047 198 V CA 2.250 64.259 62.300 -0.486 0.000 1.015 198 V CB -0.776 30.849 31.823 -0.330 0.000 0.642 198 V HN 0.335 nan 8.190 nan 0.000 0.446 199 K N 0.864 120.983 120.400 -0.468 0.000 2.059 199 K HA -0.298 4.177 4.320 0.258 0.000 0.212 199 K C 2.062 178.307 176.600 -0.591 0.000 1.050 199 K CA 2.521 58.556 56.287 -0.420 0.000 0.927 199 K CB -0.270 32.042 32.500 -0.314 0.000 0.714 199 K HN 0.746 nan 8.250 nan 0.000 0.447 200 Q N -0.847 118.431 119.800 -0.871 0.000 2.491 200 Q HA -0.009 4.486 4.340 0.258 0.000 0.214 200 Q C 1.074 176.415 176.000 -1.099 0.000 0.970 200 Q CA 0.789 56.022 55.803 -0.950 0.000 0.960 200 Q CB -0.328 27.648 28.738 -1.271 0.000 0.996 200 Q HN 0.169 nan 8.270 nan 0.000 0.524 201 C N -0.746 117.860 119.300 -1.156 0.000 3.183 201 C HA 0.656 5.271 4.460 0.258 0.000 0.285 201 C C 1.417 175.746 174.990 -1.101 0.000 1.313 201 C CA -0.046 57.937 59.018 -1.725 0.000 1.711 201 C CB -0.294 26.466 27.740 -1.633 0.000 2.135 201 C HN 0.787 nan 8.230 nan 0.000 0.651 202 G N 0.528 108.936 108.800 -0.653 0.000 2.134 202 G HA2 0.324 4.439 3.960 0.258 0.000 0.209 202 G HA3 0.324 4.439 3.960 0.258 0.000 0.209 202 G C 0.506 175.256 174.900 -0.250 0.000 0.993 202 G CA 0.109 44.997 45.100 -0.353 0.000 0.669 202 G HN 1.618 nan 8.290 nan 0.000 0.519 203 G N -1.611 107.016 108.800 -0.289 0.000 2.725 203 G HA2 0.174 4.289 3.960 0.258 0.000 0.220 203 G HA3 0.174 4.289 3.960 0.258 0.000 0.220 203 G C 1.239 176.090 174.900 -0.081 0.000 1.357 203 G CA 1.162 46.162 45.100 -0.167 0.000 0.866 203 G HN 1.842 nan 8.290 nan 0.000 0.548 204 T N -2.338 112.213 114.554 -0.005 0.000 2.622 204 T HA -0.140 4.365 4.350 0.258 0.000 0.266 204 T C 2.378 177.108 174.700 0.050 0.000 1.047 204 T CA 3.060 65.198 62.100 0.064 0.000 1.159 204 T CB -1.254 67.644 68.868 0.050 0.000 0.863 204 T HN 1.231 nan 8.240 nan 0.000 0.422 205 T N 2.060 116.614 114.554 0.001 0.000 2.522 205 T HA -0.263 4.242 4.350 0.258 0.000 0.253 205 T C 2.193 176.910 174.700 0.029 0.000 1.218 205 T CA 2.073 64.172 62.100 -0.002 0.000 1.155 205 T CB -0.398 68.462 68.868 -0.014 0.000 0.855 205 T HN 0.341 nan 8.240 nan 0.000 0.435 206 R N 0.333 120.844 120.500 0.019 0.000 2.082 206 R HA 0.013 4.508 4.340 0.258 0.000 0.234 206 R C 2.562 178.946 176.300 0.140 0.000 1.136 206 R CA 1.431 57.571 56.100 0.066 0.000 0.935 206 R CB -1.205 29.114 30.300 0.032 0.000 0.842 206 R HN 0.483 nan 8.270 nan 0.000 0.430 207 I N -0.279 120.356 120.570 0.108 0.000 2.194 207 I HA -0.236 4.089 4.170 0.258 0.000 0.246 207 I C 0.213 176.519 176.117 0.316 0.000 1.093 207 I CA 1.266 62.681 61.300 0.192 0.000 1.355 207 I CB 0.193 38.262 38.000 0.114 0.000 1.046 207 I HN -0.042 nan 8.210 nan 0.000 0.413 208 F N 1.259 121.271 119.950 0.104 0.000 2.646 208 F HA 0.321 5.000 4.527 0.253 0.000 0.364 208 F C 0.109 175.930 175.800 0.035 0.000 1.137 208 F CA -1.099 56.944 58.000 0.071 0.000 1.085 208 F CB 0.817 39.870 39.000 0.088 0.000 1.331 208 F HN -0.120 nan 8.300 nan 0.000 0.472 209 S N 4.482 120.004 115.700 -0.296 0.000 2.414 209 S HA 0.384 5.009 4.470 0.258 0.000 0.290 209 S C 0.396 174.824 174.600 -0.286 0.000 1.160 209 S CA -0.798 57.271 58.200 -0.219 0.000 1.069 209 S CB 0.603 63.696 63.200 -0.180 0.000 1.012 209 S HN 0.436 nan 8.310 nan 0.000 0.510 215 Q N 1.107 120.849 119.800 -0.096 0.000 2.851 215 Q HA -0.057 4.438 4.340 0.258 0.000 0.319 215 Q C -0.179 175.750 176.000 -0.119 0.000 1.225 215 Q CA 0.690 56.436 55.803 -0.096 0.000 1.110 215 Q CB 0.247 28.939 28.738 -0.078 0.000 1.128 215 Q HN 0.376 nan 8.270 nan 0.000 0.440 216 E N 3.450 123.572 120.200 -0.130 0.000 2.231 216 E HA 0.419 4.925 4.350 0.258 0.000 0.277 216 E C -0.528 175.987 176.600 -0.141 0.000 0.999 216 E CA -0.333 55.989 56.400 -0.130 0.000 0.827 216 E CB 1.244 30.849 29.700 -0.158 0.000 1.101 216 E HN 0.512 nan 8.360 nan 0.000 0.393 217 R N 1.602 122.003 120.500 -0.164 0.000 2.795 217 R HA 0.573 5.068 4.340 0.258 0.000 0.275 217 R C -0.138 175.928 176.300 -0.390 0.000 0.981 217 R CA -0.852 55.061 56.100 -0.311 0.000 0.917 217 R CB 2.325 32.433 30.300 -0.320 0.000 1.202 217 R HN 0.220 nan 8.270 nan 0.000 0.469 218 K N 0.917 120.957 120.400 -0.600 0.000 2.400 218 K HA 0.445 4.920 4.320 0.258 0.000 0.246 218 K C -1.105 175.312 176.600 -0.306 0.000 0.995 218 K CA -0.807 55.181 56.287 -0.499 0.000 0.840 218 K CB 1.417 33.674 32.500 -0.406 0.000 1.293 218 K HN 0.202 nan 8.250 nan 0.000 0.445 219 F N 1.235 121.227 119.950 0.070 0.000 2.420 219 F HA 0.116 4.799 4.527 0.260 0.000 0.352 219 F C 0.459 176.395 175.800 0.227 0.000 1.108 219 F CA -0.703 57.370 58.000 0.122 0.000 1.162 219 F CB 0.797 39.820 39.000 0.039 0.000 1.118 219 F HN 0.046 nan 8.300 nan 0.000 0.510 220 V N 4.346 124.508 119.914 0.413 0.000 2.441 220 V HA 0.228 4.503 4.120 0.258 0.000 0.279 220 V C 1.029 177.101 176.094 -0.036 0.000 0.990 220 V CA 1.407 63.820 62.300 0.188 0.000 1.116 220 V CB -0.304 31.587 31.823 0.113 0.000 0.977 220 V HN 1.111 nan 8.190 nan 0.000 0.470 221 G N 3.246 111.820 108.800 -0.375 0.000 2.194 221 G HA2 0.181 4.296 3.960 0.258 0.000 0.236 221 G HA3 0.181 4.296 3.960 0.258 0.000 0.236 221 G C 0.665 175.105 174.900 -0.766 0.000 0.987 221 G CA -0.223 44.242 45.100 -1.059 0.000 0.635 221 G HN 2.332 nan 8.290 nan 0.000 0.520 222 G N -1.447 107.257 108.800 -0.161 0.000 2.528 222 G HA2 0.453 4.568 3.960 0.258 0.000 0.681 222 G HA3 0.453 4.568 3.960 0.258 0.000 0.681 222 G C 0.658 175.627 174.900 0.115 0.000 1.340 222 G CA 0.900 46.050 45.100 0.083 0.000 0.855 222 G HN 1.825 nan 8.290 nan 0.000 0.649 223 S N 0.119 115.941 115.700 0.203 0.000 2.489 223 S HA 0.146 4.771 4.470 0.258 0.000 0.228 223 S C 2.479 177.090 174.600 0.019 0.000 0.995 223 S CA 1.660 59.966 58.200 0.176 0.000 0.934 223 S CB 0.018 63.407 63.200 0.314 0.000 0.771 223 S HN 2.120 nan 8.310 nan 0.000 0.522 224 G N 1.386 110.229 108.800 0.072 0.000 2.479 224 G HA2 -0.174 3.941 3.960 0.258 0.000 0.220 224 G HA3 -0.174 3.941 3.960 0.258 0.000 0.220 224 G C 1.458 176.356 174.900 -0.003 0.000 1.115 224 G CA 0.668 45.813 45.100 0.074 0.000 0.757 224 G HN 0.655 nan 8.290 nan 0.000 0.560 225 Q N -0.121 119.639 119.800 -0.066 0.000 2.181 225 Q HA -0.084 4.411 4.340 0.258 0.000 0.205 225 Q C 2.749 178.662 176.000 -0.146 0.000 0.980 225 Q CA 1.200 56.936 55.803 -0.112 0.000 0.862 225 Q CB -0.286 28.360 28.738 -0.154 0.000 0.905 225 Q HN 0.423 nan 8.270 nan 0.000 0.429 226 V N 0.502 120.288 119.914 -0.213 0.000 2.287 226 V HA -0.298 3.977 4.120 0.258 0.000 0.248 226 V C 2.175 178.206 176.094 -0.105 0.000 1.053 226 V CA 2.111 64.284 62.300 -0.212 0.000 1.027 226 V CB -0.539 31.137 31.823 -0.245 0.000 0.646 226 V HN 0.301 nan 8.190 nan 0.000 0.447 227 S N -0.733 114.929 115.700 -0.063 0.000 2.335 227 S HA -0.177 4.448 4.470 0.258 0.000 0.217 227 S C 1.916 176.496 174.600 -0.033 0.000 1.032 227 S CA 1.391 59.572 58.200 -0.032 0.000 0.985 227 S CB -0.307 62.891 63.200 -0.003 0.000 0.896 227 S HN 0.668 nan 8.310 nan 0.000 0.445 228 E N 0.886 121.070 120.200 -0.026 0.000 2.136 228 E HA -0.206 4.299 4.350 0.258 0.000 0.202 228 E C 2.269 178.848 176.600 -0.036 0.000 1.019 228 E CA 1.136 57.521 56.400 -0.024 0.000 0.819 228 E CB -0.070 29.620 29.700 -0.016 0.000 0.739 228 E HN 0.223 nan 8.360 nan 0.000 0.458 229 R N -0.021 120.448 120.500 -0.052 0.000 2.153 229 R HA 0.004 4.499 4.340 0.258 0.000 0.218 229 R C 2.325 178.599 176.300 -0.044 0.000 1.072 229 R CA 0.683 56.752 56.100 -0.052 0.000 0.990 229 R CB -0.242 30.017 30.300 -0.069 0.000 0.889 229 R HN 0.310 nan 8.270 nan 0.000 0.452 230 I N 0.720 121.263 120.570 -0.045 0.000 2.353 230 I HA -0.213 4.112 4.170 0.258 0.000 0.248 230 I C 2.667 178.764 176.117 -0.034 0.000 1.119 230 I CA 0.958 62.235 61.300 -0.037 0.000 1.417 230 I CB -0.199 37.780 38.000 -0.036 0.000 1.078 230 I HN 0.096 nan 8.210 nan 0.000 0.421 231 M N 0.701 120.280 119.600 -0.034 0.000 2.149 231 M HA -0.253 4.382 4.480 0.258 0.000 0.261 231 M C 1.597 177.880 176.300 -0.027 0.000 1.064 231 M CA 1.878 57.157 55.300 -0.034 0.000 1.102 231 M CB -0.199 32.382 32.600 -0.032 0.000 1.369 231 M HN 0.163 nan 8.290 nan 0.000 0.408 232 D N 0.528 120.912 120.400 -0.026 0.000 2.123 232 D HA -0.160 4.635 4.640 0.258 0.000 0.196 232 D C 1.980 178.269 176.300 -0.018 0.000 0.992 232 D CA 1.325 55.312 54.000 -0.021 0.000 0.833 232 D CB -0.374 40.413 40.800 -0.023 0.000 0.954 232 D HN 0.416 nan 8.370 nan 0.000 0.455 233 L N -0.046 121.165 121.223 -0.021 0.000 2.156 233 L HA -0.055 4.440 4.340 0.258 0.000 0.208 233 L C 2.226 179.089 176.870 -0.012 0.000 1.095 233 L CA 0.562 55.392 54.840 -0.017 0.000 0.770 233 L CB -0.088 41.959 42.059 -0.020 0.000 0.914 233 L HN 0.037 nan 8.230 nan 0.000 0.439 234 L N -1.394 119.819 121.223 -0.018 0.000 2.477 234 L HA 0.188 4.683 4.340 0.258 0.000 0.220 234 L C 1.595 178.458 176.870 -0.012 0.000 1.106 234 L CA 0.372 55.201 54.840 -0.018 0.000 0.851 234 L CB -0.473 41.563 42.059 -0.038 0.000 0.994 234 L HN 0.396 nan 8.230 nan 0.000 0.462 235 G N 2.126 110.919 108.800 -0.011 0.000 2.583 235 G HA2 -0.437 3.678 3.960 0.258 0.000 0.292 235 G HA3 -0.437 3.678 3.960 0.258 0.000 0.292 235 G C 0.281 175.175 174.900 -0.010 0.000 1.203 235 G CA 0.565 45.663 45.100 -0.004 0.000 0.987 235 G HN 0.537 nan 8.290 nan 0.000 0.554 236 D N 0.681 121.085 120.400 0.007 0.000 2.325 236 D HA 0.169 4.964 4.640 0.258 0.000 0.234 236 D C 1.770 178.069 176.300 -0.002 0.000 1.122 236 D CA 0.836 54.838 54.000 0.004 0.000 0.850 236 D CB -0.035 40.781 40.800 0.027 0.000 0.921 236 D HN 0.681 nan 8.370 nan 0.000 0.513 237 Q N -0.041 119.747 119.800 -0.021 0.000 2.403 237 Q HA 0.149 4.644 4.340 0.258 0.000 0.203 237 Q C -0.166 175.718 176.000 -0.193 0.000 0.932 237 Q CA 0.104 55.847 55.803 -0.101 0.000 0.945 237 Q CB 1.116 29.808 28.738 -0.076 0.000 1.045 237 Q HN 0.197 nan 8.270 nan 0.000 0.511 238 V N 2.213 122.045 119.914 -0.137 0.000 2.370 238 V HA 0.217 4.492 4.120 0.258 0.000 0.283 238 V C -0.137 175.857 176.094 -0.168 0.000 1.023 238 V CA -0.584 61.623 62.300 -0.154 0.000 0.857 238 V CB 1.461 33.223 31.823 -0.102 0.000 0.985 238 V HN 0.020 nan 8.190 nan 0.000 0.443 239 K N 6.264 126.520 120.400 -0.240 0.000 2.367 239 K HA 0.547 5.023 4.320 0.258 0.000 0.263 239 K C -0.544 175.949 176.600 -0.178 0.000 1.000 239 K CA -0.374 55.728 56.287 -0.308 0.000 0.891 239 K CB 2.053 34.164 32.500 -0.648 0.000 1.117 239 K HN 0.498 nan 8.250 nan 0.000 0.443 240 L N 1.610 122.797 121.223 -0.060 0.000 2.479 240 L HA 0.150 4.645 4.340 0.258 0.000 0.248 240 L C 0.918 177.891 176.870 0.171 0.000 1.205 240 L CA -0.505 54.343 54.840 0.013 0.000 0.817 240 L CB 0.064 42.123 42.059 -0.001 0.000 1.162 240 L HN 0.706 nan 8.230 nan 0.000 0.486 241 N N -0.018 118.715 118.700 0.055 0.000 2.710 241 N HA -0.235 4.660 4.740 0.258 0.000 0.249 241 N C -0.418 175.065 175.510 -0.045 0.000 1.059 241 N CA 0.807 53.860 53.050 0.004 0.000 0.720 241 N CB -1.372 37.122 38.487 0.012 0.000 0.983 241 N HN 0.608 nan 8.380 nan 0.000 0.544 242 H N -0.966 118.027 119.070 -0.127 0.000 2.317 242 H HA 0.313 5.024 4.556 0.258 0.000 0.231 242 H C -2.366 172.871 175.328 -0.151 0.000 1.442 242 H CA -1.463 54.517 56.048 -0.114 0.000 1.336 242 H CB 0.768 30.455 29.762 -0.125 0.000 1.533 242 H HN 0.111 nan 8.280 nan 0.000 0.522 243 P HA -0.036 nan 4.420 nan 0.000 0.266 243 P C -0.043 177.220 177.300 -0.061 0.000 1.215 243 P CA -0.043 62.975 63.100 -0.136 0.000 0.763 243 P CB 0.860 32.492 31.700 -0.113 0.000 0.806 244 V N 4.122 124.006 119.914 -0.049 0.000 2.508 244 V HA 0.089 4.364 4.120 0.258 0.000 0.281 244 V C 1.587 177.659 176.094 -0.038 0.000 1.041 244 V CA 0.947 63.227 62.300 -0.034 0.000 1.016 244 V CB 0.465 32.262 31.823 -0.044 0.000 0.984 244 V HN 0.725 nan 8.190 nan 0.000 0.478 245 T N 0.538 115.082 114.554 -0.016 0.000 2.964 245 T HA 0.241 4.746 4.350 0.258 0.000 0.250 245 T C 0.305 174.879 174.700 -0.209 0.000 0.982 245 T CA 0.054 62.125 62.100 -0.048 0.000 0.959 245 T CB 0.171 69.062 68.868 0.038 0.000 1.141 245 T HN 0.641 nan 8.240 nan 0.000 0.494 246 H N -0.060 118.956 119.070 -0.089 0.000 2.717 246 H HA 0.749 5.460 4.556 0.258 0.000 0.366 246 H C -1.439 173.799 175.328 -0.149 0.000 1.132 246 H CA -0.814 55.169 56.048 -0.108 0.000 1.180 246 H CB 2.288 32.024 29.762 -0.044 0.000 1.678 246 H HN 0.040 nan 8.280 nan 0.000 0.537 247 V N 2.669 122.502 119.914 -0.134 0.000 2.380 247 V HA 0.177 4.452 4.120 0.258 0.000 0.286 247 V C -0.603 175.541 176.094 0.083 0.000 1.015 247 V CA -0.695 61.583 62.300 -0.037 0.000 0.834 247 V CB 1.463 33.246 31.823 -0.067 0.000 1.009 247 V HN 0.774 nan 8.190 nan 0.000 0.428 248 D N 3.583 124.052 120.400 0.114 0.000 2.256 248 D HA 0.288 5.083 4.640 0.258 0.000 0.240 248 D C 0.258 176.621 176.300 0.105 0.000 1.062 248 D CA -0.159 53.913 54.000 0.119 0.000 0.832 248 D CB 2.424 43.286 40.800 0.102 0.000 1.135 248 D HN 0.637 nan 8.370 nan 0.000 0.484 249 Q N 1.884 121.747 119.800 0.105 0.000 2.246 249 Q HA 0.005 4.500 4.340 0.258 0.000 0.222 249 Q C 1.225 177.254 176.000 0.050 0.000 0.851 249 Q CA -0.013 55.837 55.803 0.078 0.000 0.945 249 Q CB 0.390 29.184 28.738 0.093 0.000 1.122 249 Q HN 0.501 nan 8.270 nan 0.000 0.508 250 S N -0.189 115.543 115.700 0.053 0.000 2.500 250 S HA -0.069 4.556 4.470 0.258 0.000 0.239 250 S C 0.803 175.417 174.600 0.023 0.000 0.989 250 S CA 0.609 58.832 58.200 0.038 0.000 0.951 250 S CB -0.078 63.146 63.200 0.041 0.000 0.759 250 S HN 0.279 nan 8.310 nan 0.000 0.523 251 S N 0.976 116.687 115.700 0.018 0.000 2.279 251 S HA 0.403 5.028 4.470 0.258 0.000 0.176 251 S C 0.073 174.671 174.600 -0.004 0.000 1.554 251 S CA -0.342 57.862 58.200 0.007 0.000 1.242 251 S CB 0.646 63.849 63.200 0.005 0.000 1.163 251 S HN 0.227 nan 8.310 nan 0.000 0.449 252 D N 1.522 121.915 120.400 -0.012 0.000 4.246 252 D HA -0.337 4.458 4.640 0.258 0.000 0.260 252 D C 0.146 176.419 176.300 -0.044 0.000 1.535 252 D CA 2.232 56.214 54.000 -0.030 0.000 2.002 252 D CB -1.418 39.367 40.800 -0.024 0.000 1.154 252 D HN 0.645 nan 8.370 nan 0.000 0.686 253 N N 0.332 119.017 118.700 -0.026 0.000 2.419 253 N HA 0.425 5.320 4.740 0.258 0.000 0.264 253 N C -0.474 175.038 175.510 0.003 0.000 1.031 253 N CA -0.366 52.672 53.050 -0.020 0.000 0.951 253 N CB 0.725 39.203 38.487 -0.014 0.000 1.101 253 N HN 0.195 nan 8.380 nan 0.000 0.488 254 I N 4.128 124.705 120.570 0.012 0.000 2.396 254 I HA 0.172 4.497 4.170 0.258 0.000 0.289 254 I C 0.049 176.214 176.117 0.081 0.000 1.056 254 I CA -0.243 61.085 61.300 0.046 0.000 1.365 254 I CB 0.502 38.531 38.000 0.049 0.000 1.407 254 I HN 0.364 nan 8.210 nan 0.000 0.509 255 I N 7.771 128.396 120.570 0.092 0.000 2.325 255 I HA 0.321 4.646 4.170 0.258 0.000 0.291 255 I C -0.074 176.139 176.117 0.160 0.000 1.019 255 I CA -0.206 61.173 61.300 0.132 0.000 1.302 255 I CB 0.814 38.882 38.000 0.113 0.000 1.401 255 I HN 0.411 nan 8.210 nan 0.000 0.485 256 I N 6.363 127.054 120.570 0.202 0.000 2.378 256 I HA 0.305 4.630 4.170 0.258 0.000 0.291 256 I C -0.076 176.150 176.117 0.181 0.000 0.992 256 I CA -0.440 60.968 61.300 0.180 0.000 1.154 256 I CB 1.816 39.916 38.000 0.167 0.000 1.315 256 I HN 0.593 nan 8.210 nan 0.000 0.448 257 E N 4.806 125.057 120.200 0.085 0.000 2.195 257 E HA 0.502 5.007 4.350 0.258 0.000 0.271 257 E C -0.815 175.787 176.600 0.003 0.000 0.923 257 E CA -0.567 55.789 56.400 -0.073 0.000 0.790 257 E CB 1.522 31.096 29.700 -0.210 0.000 1.155 257 E HN 0.657 nan 8.360 nan 0.000 0.402 258 T N 1.278 115.812 114.554 -0.033 0.000 2.948 258 T HA 0.199 4.704 4.350 0.258 0.000 0.285 258 T C 1.065 175.661 174.700 -0.174 0.000 1.019 258 T CA -0.852 61.225 62.100 -0.038 0.000 1.013 258 T CB 1.034 69.931 68.868 0.048 0.000 1.117 258 T HN 0.465 nan 8.240 nan 0.000 0.533 259 L N 1.354 122.480 121.223 -0.162 0.000 2.089 259 L HA -0.136 4.359 4.340 0.258 0.000 0.213 259 L C 1.948 178.627 176.870 -0.318 0.000 1.079 259 L CA 2.049 56.766 54.840 -0.205 0.000 0.758 259 L CB -0.910 41.091 42.059 -0.097 0.000 0.891 259 L HN 0.904 nan 8.230 nan 0.000 0.433 260 N N -1.698 116.880 118.700 -0.203 0.000 2.362 260 N HA -0.105 4.790 4.740 0.258 0.000 0.204 260 N C -0.136 175.424 175.510 0.083 0.000 1.166 260 N CA 0.403 53.437 53.050 -0.027 0.000 0.831 260 N CB -0.767 37.686 38.487 -0.056 0.000 1.008 260 N HN 0.566 nan 8.380 nan 0.000 0.472 261 H N -1.574 117.437 119.070 -0.099 0.000 2.903 261 H HA -0.140 4.571 4.556 0.259 0.000 0.285 261 H C -0.660 174.538 175.328 -0.215 0.000 1.231 261 H CA 0.975 56.923 56.048 -0.166 0.000 1.135 261 H CB -2.306 27.417 29.762 -0.065 0.000 1.328 261 H HN 0.506 nan 8.280 nan 0.000 0.388 262 E N 0.783 120.913 120.200 -0.117 0.000 2.349 262 E HA 0.311 4.816 4.350 0.258 0.000 0.262 262 E C 0.236 176.610 176.600 -0.376 0.000 1.088 262 E CA -0.497 55.831 56.400 -0.121 0.000 0.899 262 E CB 0.833 30.580 29.700 0.079 0.000 1.044 262 E HN 0.341 nan 8.360 nan 0.000 0.420 263 H N 0.942 119.833 119.070 -0.299 0.000 2.768 263 H HA 0.352 5.063 4.556 0.259 0.000 0.371 263 H C -1.219 173.797 175.328 -0.520 0.000 1.151 263 H CA -0.506 55.415 56.048 -0.212 0.000 1.165 263 H CB 1.157 30.862 29.762 -0.095 0.000 1.722 263 H HN 0.469 nan 8.280 nan 0.000 0.543 264 Y N 0.568 120.998 120.300 0.216 0.000 2.504 264 Y HA 0.211 4.916 4.550 0.259 0.000 0.344 264 Y C -0.109 175.891 175.900 0.167 0.000 1.023 264 Y CA -0.856 57.365 58.100 0.203 0.000 1.020 264 Y CB 2.197 40.760 38.460 0.170 0.000 1.282 264 Y HN 0.526 nan 8.280 nan 0.000 0.454 265 E N 1.783 122.148 120.200 0.276 0.000 2.317 265 E HA 0.809 5.314 4.350 0.258 0.000 0.270 265 E C -1.102 175.597 176.600 0.166 0.000 0.885 265 E CA -0.993 55.510 56.400 0.171 0.000 0.760 265 E CB 2.671 32.420 29.700 0.082 0.000 1.227 265 E HN 0.737 nan 8.360 nan 0.000 0.434 266 C N -0.452 118.920 119.300 0.120 0.000 3.306 266 C HA 0.491 5.106 4.460 0.258 0.000 0.335 266 C C 0.601 175.610 174.990 0.031 0.000 1.382 266 C CA -0.751 58.337 59.018 0.117 0.000 1.254 266 C CB 1.217 29.059 27.740 0.170 0.000 1.555 266 C HN 0.935 nan 8.230 nan 0.000 0.463 267 K N -0.895 119.502 120.400 -0.004 0.000 2.284 267 K HA 0.307 4.782 4.320 0.258 0.000 0.198 267 K C -0.661 175.635 176.600 -0.506 0.000 1.048 267 K CA 1.092 57.243 56.287 -0.226 0.000 0.987 267 K CB 0.141 32.517 32.500 -0.207 0.000 0.800 267 K HN 0.641 nan 8.250 nan 0.000 0.486 268 Y N -1.219 119.146 120.300 0.109 0.000 2.581 268 Y HA 0.412 5.117 4.550 0.258 0.000 0.345 268 Y C -0.605 175.366 175.900 0.119 0.000 1.036 268 Y CA -1.310 56.876 58.100 0.143 0.000 1.042 268 Y CB 1.711 40.270 38.460 0.164 0.000 1.289 268 Y HN -0.439 nan 8.280 nan 0.000 0.471 269 V N 3.452 123.550 119.914 0.307 0.000 2.769 269 V HA 0.512 4.787 4.120 0.258 0.000 0.312 269 V C -0.627 175.558 176.094 0.152 0.000 1.061 269 V CA -0.897 61.503 62.300 0.167 0.000 0.931 269 V CB 2.211 34.096 31.823 0.103 0.000 1.010 269 V HN 0.563 nan 8.190 nan 0.000 0.433 270 I N 3.050 123.656 120.570 0.061 0.000 2.411 270 I HA 0.317 4.642 4.170 0.258 0.000 0.284 270 I C -0.165 175.918 176.117 -0.056 0.000 1.012 270 I CA -0.429 60.876 61.300 0.009 0.000 1.119 270 I CB 1.520 39.533 38.000 0.022 0.000 1.261 270 I HN 0.654 nan 8.210 nan 0.000 0.448 271 N N 4.951 123.538 118.700 -0.189 0.000 2.431 271 N HA 0.302 5.197 4.740 0.258 0.000 0.265 271 N C 0.212 175.728 175.510 0.010 0.000 1.184 271 N CA 0.161 53.145 53.050 -0.110 0.000 0.943 271 N CB 0.925 39.268 38.487 -0.241 0.000 1.080 271 N HN 0.714 nan 8.380 nan 0.000 0.477 272 A N 4.504 127.353 122.820 0.048 0.000 2.676 272 A HA 0.307 4.782 4.320 0.258 0.000 0.297 272 A C -0.158 177.483 177.584 0.094 0.000 1.132 272 A CA -0.523 51.559 52.037 0.075 0.000 0.972 272 A CB -0.614 18.413 19.000 0.046 0.000 1.197 272 A HN 0.708 nan 8.150 nan 0.000 0.524 273 I N -3.634 117.007 120.570 0.117 0.000 2.828 273 I HA 0.682 5.007 4.170 0.258 0.000 0.302 273 I C -2.921 173.281 176.117 0.141 0.000 1.101 273 I CA -2.976 58.396 61.300 0.121 0.000 1.031 273 I CB 2.275 40.340 38.000 0.109 0.000 1.231 273 I HN -0.151 nan 8.210 nan 0.000 0.427 274 P HA 0.191 nan 4.420 nan 0.000 0.269 274 P C -2.310 175.043 177.300 0.088 0.000 1.217 274 P CA -0.995 62.173 63.100 0.115 0.000 0.783 274 P CB -0.112 31.649 31.700 0.101 0.000 0.898 275 P HA -0.215 nan 4.420 nan 0.000 0.214 275 P C 1.777 179.063 177.300 -0.023 0.000 1.169 275 P CA 2.301 65.398 63.100 -0.006 0.000 0.908 275 P CB -0.570 31.078 31.700 -0.087 0.000 0.791 276 T N -1.417 113.108 114.554 -0.048 0.000 2.778 276 T HA -0.165 4.340 4.350 0.258 0.000 0.269 276 T C 1.648 176.343 174.700 -0.009 0.000 1.050 276 T CA 1.227 63.295 62.100 -0.052 0.000 1.137 276 T CB -0.805 68.025 68.868 -0.062 0.000 0.860 276 T HN -0.078 nan 8.240 nan 0.000 0.468 277 L N 0.163 121.406 121.223 0.032 0.000 2.095 277 L HA -0.000 4.495 4.340 0.258 0.000 0.204 277 L C 2.993 179.910 176.870 0.078 0.000 1.080 277 L CA 1.456 56.332 54.840 0.061 0.000 0.759 277 L CB -0.987 41.133 42.059 0.102 0.000 0.914 277 L HN 0.269 nan 8.230 nan 0.000 0.439 278 T N 0.512 115.135 114.554 0.115 0.000 2.737 278 T HA -0.247 4.258 4.350 0.258 0.000 0.269 278 T C 1.982 176.797 174.700 0.191 0.000 1.040 278 T CA 1.431 63.649 62.100 0.197 0.000 1.142 278 T CB -0.329 68.680 68.868 0.233 0.000 0.861 278 T HN 0.448 nan 8.240 nan 0.000 0.456 279 A N 1.394 124.259 122.820 0.076 0.000 2.076 279 A HA -0.106 4.369 4.320 0.258 0.000 0.220 279 A C 2.223 179.792 177.584 -0.025 0.000 1.160 279 A CA 1.358 53.407 52.037 0.020 0.000 0.653 279 A CB -0.411 18.562 19.000 -0.046 0.000 0.801 279 A HN 0.476 nan 8.150 nan 0.000 0.455 280 K N -0.763 119.612 120.400 -0.041 0.000 2.365 280 K HA 0.187 4.662 4.320 0.258 0.000 0.197 280 K C -0.049 176.404 176.600 -0.245 0.000 1.042 280 K CA 0.058 56.269 56.287 -0.126 0.000 0.987 280 K CB -0.028 32.430 32.500 -0.069 0.000 0.779 280 K HN 0.486 nan 8.250 nan 0.000 0.484 281 I N 1.903 122.369 120.570 -0.173 0.000 2.575 281 I HA -0.040 4.285 4.170 0.258 0.000 0.285 281 I C 0.443 176.263 176.117 -0.495 0.000 1.085 281 I CA -0.213 60.876 61.300 -0.352 0.000 1.403 281 I CB 0.511 38.261 38.000 -0.416 0.000 1.409 281 I HN 0.117 nan 8.210 nan 0.000 0.557 282 H N 6.464 125.248 119.070 -0.475 0.000 2.668 282 H HA 0.276 4.987 4.556 0.259 0.000 0.303 282 H C -0.997 174.122 175.328 -0.349 0.000 1.074 282 H CA -0.037 55.812 56.048 -0.332 0.000 1.406 282 H CB 0.615 30.117 29.762 -0.434 0.000 1.442 282 H HN 0.328 nan 8.280 nan 0.000 0.482 283 F N 1.426 121.425 119.950 0.082 0.000 2.426 283 F HA 0.457 5.138 4.527 0.258 0.000 0.348 283 F C 0.953 176.803 175.800 0.084 0.000 1.124 283 F CA -0.651 57.396 58.000 0.079 0.000 1.008 283 F CB 1.171 40.201 39.000 0.049 0.000 1.139 283 F HN 0.514 nan 8.300 nan 0.000 0.452 284 R N 4.011 124.663 120.500 0.252 0.000 2.360 284 R HA 0.691 5.186 4.340 0.258 0.000 0.318 284 R C -3.210 173.183 176.300 0.154 0.000 0.950 284 R CA -2.160 54.044 56.100 0.174 0.000 0.837 284 R CB 0.267 30.646 30.300 0.132 0.000 1.165 284 R HN 0.323 nan 8.270 nan 0.000 0.458 285 P HA 0.058 nan 4.420 nan 0.000 0.271 285 P C -0.486 176.893 177.300 0.131 0.000 1.233 285 P CA -0.418 62.743 63.100 0.103 0.000 0.789 285 P CB 0.587 32.324 31.700 0.060 0.000 0.951 286 E N 0.641 120.904 120.200 0.105 0.000 2.565 286 E HA -0.084 4.421 4.350 0.258 0.000 0.268 286 E C 0.172 176.777 176.600 0.008 0.000 1.000 286 E CA 0.498 56.949 56.400 0.084 0.000 0.964 286 E CB 0.108 29.833 29.700 0.041 0.000 0.955 286 E HN 0.354 nan 8.360 nan 0.000 0.459 287 L N 3.540 124.721 121.223 -0.069 0.000 2.456 287 L HA 0.112 4.607 4.340 0.258 0.000 0.272 287 L C -1.868 174.928 176.870 -0.124 0.000 1.189 287 L CA -1.762 52.972 54.840 -0.177 0.000 0.846 287 L CB -0.339 41.538 42.059 -0.304 0.000 1.111 287 L HN 0.205 nan 8.230 nan 0.000 0.475 288 P HA -0.064 nan 4.420 nan 0.000 0.265 288 P C 0.227 177.458 177.300 -0.116 0.000 1.187 288 P CA 0.160 63.199 63.100 -0.102 0.000 0.766 288 P CB 0.735 32.372 31.700 -0.105 0.000 0.820 289 A N 3.260 126.026 122.820 -0.089 0.000 1.873 289 A HA -0.298 4.177 4.320 0.258 0.000 0.218 289 A C 2.139 179.635 177.584 -0.147 0.000 1.193 289 A CA 2.244 54.221 52.037 -0.100 0.000 0.629 289 A CB -1.417 17.546 19.000 -0.063 0.000 0.826 289 A HN 0.686 nan 8.150 nan 0.000 0.447 290 E N -0.608 119.530 120.200 -0.103 0.000 2.055 290 E HA -0.326 4.179 4.350 0.258 0.000 0.209 290 E C 2.298 178.771 176.600 -0.212 0.000 1.036 290 E CA 2.072 58.422 56.400 -0.084 0.000 0.849 290 E CB -0.216 29.467 29.700 -0.030 0.000 0.767 290 E HN 0.589 nan 8.360 nan 0.000 0.461 291 R N 0.050 120.425 120.500 -0.210 0.000 2.081 291 R HA -0.152 4.343 4.340 0.258 0.000 0.235 291 R C 2.323 178.451 176.300 -0.285 0.000 1.131 291 R CA 1.533 57.474 56.100 -0.266 0.000 0.960 291 R CB -0.257 29.861 30.300 -0.303 0.000 0.856 291 R HN 0.205 nan 8.270 nan 0.000 0.436 292 N N 0.354 118.906 118.700 -0.248 0.000 2.247 292 N HA -0.200 4.695 4.740 0.258 0.000 0.189 292 N C 1.478 176.823 175.510 -0.275 0.000 1.009 292 N CA 1.332 54.251 53.050 -0.219 0.000 0.872 292 N CB 0.015 38.405 38.487 -0.161 0.000 0.980 292 N HN 0.367 nan 8.380 nan 0.000 0.436 293 Q N -0.218 119.338 119.800 -0.408 0.000 2.089 293 Q HA -0.009 4.486 4.340 0.258 0.000 0.195 293 Q C 2.119 177.768 176.000 -0.585 0.000 0.963 293 Q CA 0.256 55.695 55.803 -0.607 0.000 0.834 293 Q CB -0.610 27.460 28.738 -1.113 0.000 0.906 293 Q HN 0.327 nan 8.270 nan 0.000 0.452 294 L N 1.959 122.870 121.223 -0.519 0.000 1.956 294 L HA -0.187 4.308 4.340 0.258 0.000 0.216 294 L C 2.313 179.001 176.870 -0.303 0.000 1.073 294 L CA 1.873 56.522 54.840 -0.318 0.000 0.762 294 L CB -0.952 40.987 42.059 -0.200 0.000 0.889 294 L HN 0.333 nan 8.230 nan 0.000 0.433 295 I N -2.561 117.850 120.570 -0.265 0.000 2.423 295 I HA -0.264 4.061 4.170 0.258 0.000 0.254 295 I C 2.364 178.360 176.117 -0.202 0.000 1.151 295 I CA 1.647 62.821 61.300 -0.211 0.000 1.421 295 I CB -0.738 37.171 38.000 -0.153 0.000 1.079 295 I HN 0.428 nan 8.210 nan 0.000 0.431 296 Q N 1.331 121.000 119.800 -0.218 0.000 2.291 296 Q HA -0.049 4.446 4.340 0.258 0.000 0.206 296 Q C 1.787 177.659 176.000 -0.214 0.000 0.976 296 Q CA 1.436 57.121 55.803 -0.198 0.000 0.875 296 Q CB 0.084 28.695 28.738 -0.212 0.000 0.927 296 Q HN 0.502 nan 8.270 nan 0.000 0.450 297 R N -0.748 119.592 120.500 -0.266 0.000 2.565 297 R HA 0.262 4.757 4.340 0.258 0.000 0.347 297 R C -0.691 175.368 176.300 -0.402 0.000 1.010 297 R CA -0.081 55.855 56.100 -0.274 0.000 1.126 297 R CB 0.778 30.957 30.300 -0.203 0.000 1.331 297 R HN 0.150 nan 8.270 nan 0.000 0.552 298 L N 2.788 123.731 121.223 -0.467 0.000 2.283 298 L HA 0.416 4.911 4.340 0.258 0.000 0.281 298 L C -2.362 174.188 176.870 -0.532 0.000 1.033 298 L CA -2.029 52.426 54.840 -0.641 0.000 0.848 298 L CB 1.005 42.654 42.059 -0.682 0.000 1.226 298 L HN -0.305 nan 8.230 nan 0.000 0.429 299 P HA 0.223 nan 4.420 nan 0.000 0.274 299 P C -0.302 176.755 177.300 -0.406 0.000 1.237 299 P CA -0.483 62.320 63.100 -0.495 0.000 0.793 299 P CB 0.581 31.988 31.700 -0.489 0.000 0.977 300 M N 0.707 120.236 119.600 -0.118 0.000 2.227 300 M HA 0.346 4.981 4.480 0.258 0.000 0.316 300 M C 1.181 177.579 176.300 0.164 0.000 1.144 300 M CA -0.225 55.090 55.300 0.025 0.000 1.121 300 M CB -0.092 32.538 32.600 0.050 0.000 1.440 300 M HN 0.424 nan 8.290 nan 0.000 0.473 301 G N 0.348 109.237 108.800 0.149 0.000 2.563 301 G HA2 0.616 4.731 3.960 0.258 0.000 0.283 301 G HA3 0.616 4.731 3.960 0.258 0.000 0.283 301 G C -1.242 173.676 174.900 0.031 0.000 1.309 301 G CA -0.470 44.673 45.100 0.072 0.000 1.022 301 G HN 0.853 nan 8.290 nan 0.000 0.501 302 A N -0.837 121.968 122.820 -0.025 0.000 2.353 302 A HA 0.696 5.171 4.320 0.258 0.000 0.299 302 A C -0.696 176.904 177.584 0.027 0.000 1.089 302 A CA -0.497 51.560 52.037 0.033 0.000 0.736 302 A CB 1.523 20.547 19.000 0.041 0.000 1.195 302 A HN 1.598 nan 8.150 nan 0.000 0.447 303 V N 0.689 120.682 119.914 0.132 0.000 2.971 303 V HA 0.671 4.946 4.120 0.258 0.000 0.309 303 V C -0.688 175.606 176.094 0.334 0.000 1.130 303 V CA -0.643 61.786 62.300 0.214 0.000 0.964 303 V CB 1.623 33.610 31.823 0.274 0.000 1.029 303 V HN 0.711 nan 8.190 nan 0.000 0.427 304 I N 2.367 123.134 120.570 0.327 0.000 2.378 304 I HA 0.527 4.852 4.170 0.258 0.000 0.291 304 I C -0.106 176.259 176.117 0.414 0.000 0.992 304 I CA -0.488 61.009 61.300 0.327 0.000 1.154 304 I CB 1.789 39.915 38.000 0.211 0.000 1.315 304 I HN 0.635 nan 8.210 nan 0.000 0.448 305 K N 5.600 126.263 120.400 0.438 0.000 2.185 305 K HA 0.646 5.121 4.320 0.258 0.000 0.269 305 K C -1.558 175.140 176.600 0.163 0.000 0.987 305 K CA -0.401 56.107 56.287 0.367 0.000 0.865 305 K CB 1.151 33.938 32.500 0.478 0.000 1.090 305 K HN 0.722 nan 8.250 nan 0.000 0.450 306 C N 5.100 124.451 119.300 0.085 0.000 2.383 306 C HA 0.449 5.064 4.460 0.258 0.000 0.330 306 C C -0.874 174.169 174.990 0.088 0.000 1.168 306 C CA -1.131 57.952 59.018 0.109 0.000 1.374 306 C CB 0.298 28.197 27.740 0.266 0.000 2.014 306 C HN 0.762 nan 8.230 nan 0.000 0.439 307 M N 3.928 123.550 119.600 0.038 0.000 2.066 307 M HA 0.502 5.137 4.480 0.258 0.000 0.340 307 M C -0.245 176.114 176.300 0.099 0.000 1.053 307 M CA -0.524 54.771 55.300 -0.008 0.000 0.983 307 M CB 1.012 33.611 32.600 -0.001 0.000 1.520 307 M HN 0.574 nan 8.290 nan 0.000 0.428 308 M N 3.834 123.456 119.600 0.037 0.000 2.157 308 M HA 0.448 5.083 4.480 0.258 0.000 0.354 308 M C -1.763 174.432 176.300 -0.174 0.000 1.170 308 M CA -0.139 55.197 55.300 0.059 0.000 1.060 308 M CB 0.616 33.280 32.600 0.107 0.000 1.615 308 M HN 0.518 nan 8.290 nan 0.000 0.460 309 Y N 4.082 124.318 120.300 -0.108 0.000 2.360 309 Y HA 0.595 5.301 4.550 0.261 0.000 0.337 309 Y C -1.151 174.633 175.900 -0.193 0.000 1.039 309 Y CA -0.218 57.884 58.100 0.003 0.000 1.109 309 Y CB 1.321 39.847 38.460 0.111 0.000 1.201 309 Y HN 0.568 nan 8.280 nan 0.000 0.458 310 Y N 0.353 120.914 120.300 0.435 0.000 2.545 310 Y HA 0.270 4.977 4.550 0.262 0.000 0.348 310 Y C 0.985 177.073 175.900 0.313 0.000 1.002 310 Y CA -1.639 56.708 58.100 0.411 0.000 1.039 310 Y CB 2.027 40.845 38.460 0.596 0.000 1.271 310 Y HN 0.552 nan 8.280 nan 0.000 0.467 311 K N 0.691 121.342 120.400 0.419 0.000 2.057 311 K HA -0.041 4.434 4.320 0.258 0.000 0.207 311 K C -0.432 176.291 176.600 0.205 0.000 1.049 311 K CA 1.719 58.160 56.287 0.257 0.000 0.931 311 K CB 0.199 32.813 32.500 0.190 0.000 0.714 311 K HN 0.757 nan 8.250 nan 0.000 0.440 312 E N -1.553 118.779 120.200 0.220 0.000 2.336 312 E HA 0.408 4.913 4.350 0.258 0.000 0.267 312 E C -1.362 175.174 176.600 -0.107 0.000 0.906 312 E CA -0.528 55.911 56.400 0.066 0.000 0.781 312 E CB 1.813 31.538 29.700 0.043 0.000 1.261 312 E HN 0.191 nan 8.360 nan 0.000 0.436 313 A N 2.183 124.743 122.820 -0.432 0.000 2.810 313 A HA 0.061 4.536 4.320 0.258 0.000 0.247 313 A C 0.993 177.736 177.584 -1.402 0.000 1.576 313 A CA -0.020 51.265 52.037 -1.253 0.000 1.294 313 A CB -1.398 17.068 19.000 -0.891 0.000 0.976 313 A HN 0.668 nan 8.150 nan 0.000 0.631 314 F N -1.232 118.293 119.950 -0.708 0.000 2.176 314 F HA -0.316 4.365 4.527 0.256 0.000 0.301 314 F C 1.615 177.306 175.800 -0.181 0.000 1.071 314 F CA 1.364 59.182 58.000 -0.303 0.000 1.289 314 F CB -1.273 37.671 39.000 -0.093 0.000 1.028 314 F HN 0.615 nan 8.300 nan 0.000 0.494 315 W N 1.576 122.528 121.300 -0.579 0.000 2.355 315 W HA -0.014 4.796 4.660 0.250 0.000 0.309 315 W C 1.980 178.468 176.519 -0.052 0.000 1.206 315 W CA 1.114 58.319 57.345 -0.233 0.000 1.284 315 W CB -1.118 28.104 29.460 -0.397 0.000 1.145 315 W HN -0.233 nan 8.180 nan 0.000 0.502 316 K N 1.423 121.547 120.400 -0.460 0.000 2.107 316 K HA -0.246 4.229 4.320 0.258 0.000 0.211 316 K C 1.756 178.272 176.600 -0.139 0.000 1.049 316 K CA 2.270 58.416 56.287 -0.235 0.000 0.927 316 K CB -0.728 31.563 32.500 -0.349 0.000 0.714 316 K HN 0.316 nan 8.250 nan 0.000 0.452 317 K N 1.016 121.323 120.400 -0.155 0.000 2.209 317 K HA -0.083 4.392 4.320 0.258 0.000 0.204 317 K C 1.347 177.919 176.600 -0.047 0.000 1.048 317 K CA 1.032 57.272 56.287 -0.078 0.000 0.940 317 K CB 0.172 32.644 32.500 -0.048 0.000 0.729 317 K HN 0.104 nan 8.250 nan 0.000 0.451 318 K N 0.426 120.811 120.400 -0.024 0.000 2.446 318 K HA 0.014 4.489 4.320 0.258 0.000 0.203 318 K C -0.441 175.958 176.600 -0.337 0.000 1.027 318 K CA 0.050 56.267 56.287 -0.118 0.000 1.166 318 K CB 0.629 33.134 32.500 0.008 0.000 0.869 318 K HN 0.018 nan 8.250 nan 0.000 0.504 319 D N 0.777 121.066 120.400 -0.185 0.000 2.837 319 D HA -0.192 4.603 4.640 0.258 0.000 0.230 319 D C -1.317 174.886 176.300 -0.162 0.000 1.152 319 D CA 0.955 54.857 54.000 -0.163 0.000 0.736 319 D CB -1.050 39.646 40.800 -0.173 0.000 1.084 319 D HN 0.210 nan 8.370 nan 0.000 0.429 320 Y N 0.088 120.429 120.300 0.069 0.000 2.367 320 Y HA 0.212 4.899 4.550 0.229 0.000 0.342 320 Y C 1.710 177.693 175.900 0.139 0.000 0.979 320 Y CA -0.934 57.221 58.100 0.093 0.000 1.161 320 Y CB 1.087 39.611 38.460 0.108 0.000 1.155 320 Y HN 0.147 nan 8.280 nan 0.000 0.503 321 C N 2.300 121.759 119.300 0.265 0.000 2.375 321 C HA -0.115 4.500 4.460 0.258 0.000 0.274 321 C C 2.078 177.190 174.990 0.203 0.000 1.190 321 C CA 2.057 61.181 59.018 0.178 0.000 1.775 321 C CB -1.288 26.509 27.740 0.095 0.000 2.067 321 C HN 1.229 nan 8.230 nan 0.000 0.463 322 G N -1.258 107.570 108.800 0.048 0.000 2.184 322 G HA2 -0.189 3.926 3.960 0.258 0.000 0.206 322 G HA3 -0.189 3.926 3.960 0.258 0.000 0.206 322 G C 0.132 174.814 174.900 -0.362 0.000 0.995 322 G CA 0.325 45.208 45.100 -0.363 0.000 0.651 322 G HN 1.568 nan 8.290 nan 0.000 0.511 323 C N 0.695 119.888 119.300 -0.179 0.000 2.303 323 C HA 0.926 5.541 4.460 0.258 0.000 0.326 323 C C 0.278 175.204 174.990 -0.107 0.000 1.285 323 C CA -1.000 57.931 59.018 -0.146 0.000 1.675 323 C CB 0.284 27.972 27.740 -0.086 0.000 2.289 323 C HN 0.691 nan 8.230 nan 0.000 0.512 324 M N 2.454 121.992 119.600 -0.104 0.000 2.326 324 M HA 0.613 5.248 4.480 0.258 0.000 0.292 324 M C -1.621 174.723 176.300 0.073 0.000 1.081 324 M CA -0.622 54.656 55.300 -0.038 0.000 0.919 324 M CB 1.674 34.194 32.600 -0.134 0.000 1.634 324 M HN 0.455 nan 8.290 nan 0.000 0.451 325 I N 4.278 124.948 120.570 0.166 0.000 2.297 325 I HA 0.384 4.709 4.170 0.258 0.000 0.291 325 I C -0.759 175.521 176.117 0.271 0.000 1.033 325 I CA -0.116 61.334 61.300 0.250 0.000 1.253 325 I CB 0.984 39.202 38.000 0.363 0.000 1.396 325 I HN 0.611 nan 8.210 nan 0.000 0.476 326 I N 6.399 127.119 120.570 0.250 0.000 2.330 326 I HA 0.265 4.590 4.170 0.258 0.000 0.289 326 I C 0.471 176.757 176.117 0.281 0.000 1.001 326 I CA -0.105 61.378 61.300 0.305 0.000 1.193 326 I CB 1.065 39.215 38.000 0.250 0.000 1.345 326 I HN 0.560 nan 8.210 nan 0.000 0.461 327 E N 5.832 126.209 120.200 0.294 0.000 3.588 327 E HA 0.181 4.686 4.350 0.258 0.000 0.213 327 E C -1.223 175.494 176.600 0.195 0.000 1.168 327 E CA -0.290 56.251 56.400 0.235 0.000 1.254 327 E CB 0.521 30.381 29.700 0.267 0.000 1.302 327 E HN 0.655 nan 8.360 nan 0.000 0.429 328 D N 0.441 120.974 120.400 0.221 0.000 2.248 328 D HA 0.059 4.854 4.640 0.258 0.000 0.246 328 D C 1.024 177.416 176.300 0.154 0.000 1.027 328 D CA -0.411 53.695 54.000 0.178 0.000 0.853 328 D CB 1.568 42.542 40.800 0.291 0.000 1.243 328 D HN -0.003 nan 8.370 nan 0.000 0.462 329 E N 1.404 121.673 120.200 0.114 0.000 2.021 329 E HA -0.158 4.347 4.350 0.258 0.000 0.200 329 E C -0.028 176.629 176.600 0.094 0.000 1.015 329 E CA 1.503 57.959 56.400 0.093 0.000 0.824 329 E CB -0.030 29.712 29.700 0.070 0.000 0.762 329 E HN 0.576 nan 8.360 nan 0.000 0.454 330 D N -0.092 120.366 120.400 0.096 0.000 3.179 330 D HA 0.353 5.148 4.640 0.258 0.000 0.267 330 D C -0.838 175.522 176.300 0.099 0.000 1.348 330 D CA -0.000 54.050 54.000 0.083 0.000 0.897 330 D CB 0.192 41.032 40.800 0.066 0.000 1.062 330 D HN 0.114 nan 8.370 nan 0.000 0.494 331 A N 1.729 124.620 122.820 0.118 0.000 2.330 331 A HA 0.548 5.023 4.320 0.258 0.000 0.313 331 A C -1.703 175.939 177.584 0.096 0.000 1.124 331 A CA -1.344 50.762 52.037 0.115 0.000 0.774 331 A CB 2.203 21.308 19.000 0.175 0.000 1.198 331 A HN -0.095 nan 8.150 nan 0.000 0.465 332 P HA -0.113 nan 4.420 nan 0.000 0.210 332 P C 0.478 177.839 177.300 0.103 0.000 1.185 332 P CA 1.124 64.263 63.100 0.065 0.000 0.924 332 P CB -0.116 31.596 31.700 0.020 0.000 0.786 333 I N 0.276 120.917 120.570 0.118 0.000 2.529 333 I HA 0.017 4.342 4.170 0.258 0.000 0.284 333 I C 1.536 177.758 176.117 0.175 0.000 1.082 333 I CA 0.499 61.902 61.300 0.171 0.000 1.406 333 I CB 0.474 38.616 38.000 0.237 0.000 1.405 333 I HN -0.012 nan 8.210 nan 0.000 0.548 334 S N 5.449 121.264 115.700 0.193 0.000 2.497 334 S HA 0.332 4.957 4.470 0.258 0.000 0.221 334 S C 0.529 175.246 174.600 0.195 0.000 1.037 334 S CA 0.085 58.395 58.200 0.183 0.000 0.920 334 S CB 0.679 63.975 63.200 0.160 0.000 0.800 334 S HN 0.617 nan 8.310 nan 0.000 0.505 335 I N 0.652 121.354 120.570 0.220 0.000 2.775 335 I HA 0.396 4.721 4.170 0.258 0.000 0.295 335 I C -1.556 174.634 176.117 0.122 0.000 1.287 335 I CA -0.022 61.402 61.300 0.207 0.000 1.029 335 I CB 2.376 40.556 38.000 0.300 0.000 1.282 335 I HN -0.090 nan 8.210 nan 0.000 0.426 336 T N 6.662 121.227 114.554 0.019 0.000 2.916 336 T HA 0.740 5.245 4.350 0.258 0.000 0.292 336 T C -1.262 173.355 174.700 -0.138 0.000 1.055 336 T CA -0.503 61.528 62.100 -0.114 0.000 1.009 336 T CB 1.466 70.178 68.868 -0.260 0.000 1.118 336 T HN 0.395 nan 8.240 nan 0.000 0.497 337 L N 1.706 122.819 121.223 -0.183 0.000 2.466 337 L HA 0.441 4.936 4.340 0.258 0.000 0.258 337 L C -0.534 176.237 176.870 -0.165 0.000 0.973 337 L CA -1.032 53.716 54.840 -0.154 0.000 0.826 337 L CB 2.333 44.324 42.059 -0.113 0.000 1.372 337 L HN 0.649 nan 8.230 nan 0.000 0.409 338 D N 0.868 121.200 120.400 -0.114 0.000 2.399 338 D HA -0.028 4.767 4.640 0.258 0.000 0.241 338 D C -0.756 175.574 176.300 0.049 0.000 1.133 338 D CA 0.528 54.506 54.000 -0.036 0.000 0.890 338 D CB 1.580 42.465 40.800 0.142 0.000 1.201 338 D HN 0.576 nan 8.370 nan 0.000 0.432 339 D N 1.515 121.954 120.400 0.065 0.000 2.712 339 D HA 0.094 4.889 4.640 0.258 0.000 0.300 339 D C -0.621 175.743 176.300 0.107 0.000 1.521 339 D CA -0.246 53.803 54.000 0.081 0.000 0.790 339 D CB 0.472 41.267 40.800 -0.008 0.000 1.155 339 D HN 0.190 nan 8.370 nan 0.000 0.456 340 T N 1.151 115.805 114.554 0.167 0.000 2.903 340 T HA 0.075 4.580 4.350 0.258 0.000 0.314 340 T C 0.581 175.346 174.700 0.108 0.000 1.078 340 T CA -0.239 61.950 62.100 0.149 0.000 1.114 340 T CB 0.808 69.771 68.868 0.159 0.000 0.987 340 T HN -0.090 nan 8.240 nan 0.000 0.548 341 K N 3.058 123.481 120.400 0.039 0.000 2.336 341 K HA 0.064 4.539 4.320 0.258 0.000 0.262 341 K C -1.317 175.234 176.600 -0.081 0.000 0.992 341 K CA -1.997 54.257 56.287 -0.055 0.000 0.927 341 K CB 0.003 32.461 32.500 -0.071 0.000 0.956 341 K HN 0.343 nan 8.250 nan 0.000 0.495 342 P HA -0.174 nan 4.420 nan 0.000 0.221 342 P C 0.362 177.621 177.300 -0.068 0.000 1.145 342 P CA 1.334 64.298 63.100 -0.225 0.000 0.795 342 P CB 0.218 31.638 31.700 -0.466 0.000 0.775 343 D N -1.865 118.500 120.400 -0.057 0.000 2.349 343 D HA 0.103 4.898 4.640 0.258 0.000 0.214 343 D C 1.439 177.736 176.300 -0.006 0.000 1.063 343 D CA 0.575 54.563 54.000 -0.021 0.000 0.847 343 D CB -0.565 40.224 40.800 -0.017 0.000 0.933 343 D HN 0.244 nan 8.370 nan 0.000 0.513 344 G N 0.331 109.131 108.800 0.000 0.000 2.176 344 G HA2 -0.248 3.867 3.960 0.258 0.000 0.232 344 G HA3 -0.248 3.867 3.960 0.258 0.000 0.232 344 G C 0.318 175.226 174.900 0.013 0.000 0.986 344 G CA 0.225 45.328 45.100 0.005 0.000 0.643 344 G HN 0.697 nan 8.290 nan 0.000 0.522 345 S N 0.221 115.932 115.700 0.018 0.000 2.592 345 S HA 0.610 5.235 4.470 0.258 0.000 0.271 345 S C 0.741 175.385 174.600 0.073 0.000 1.326 345 S CA 0.069 58.290 58.200 0.036 0.000 1.024 345 S CB 1.471 64.685 63.200 0.024 0.000 0.921 345 S HN 1.463 nan 8.310 nan 0.000 0.527 346 L N -0.569 120.720 121.223 0.111 0.000 3.826 346 L HA -0.098 4.397 4.340 0.258 0.000 0.566 346 L C -2.327 174.695 176.870 0.253 0.000 1.217 346 L CA -0.087 54.879 54.840 0.209 0.000 0.823 346 L CB -2.112 40.078 42.059 0.219 0.000 1.381 346 L HN 0.530 nan 8.230 nan 0.000 0.825 347 P HA 0.354 nan 4.420 nan 0.000 0.265 347 P C 0.027 177.570 177.300 0.405 0.000 1.187 347 P CA 0.586 63.854 63.100 0.280 0.000 0.766 347 P CB 1.205 32.981 31.700 0.127 0.000 0.820 348 A N 2.988 126.042 122.820 0.390 0.000 2.604 348 A HA 0.702 5.177 4.320 0.258 0.000 0.295 348 A C -1.364 176.150 177.584 -0.117 0.000 1.067 348 A CA -0.579 51.464 52.037 0.009 0.000 0.683 348 A CB 1.041 19.682 19.000 -0.598 0.000 1.281 348 A HN 0.395 nan 8.150 nan 0.000 0.407 349 I N 2.471 122.892 120.570 -0.249 0.000 2.418 349 I HA 0.354 4.679 4.170 0.258 0.000 0.287 349 I C -0.263 175.753 176.117 -0.168 0.000 1.008 349 I CA -0.440 60.645 61.300 -0.358 0.000 1.104 349 I CB 1.860 39.511 38.000 -0.583 0.000 1.264 349 I HN 0.689 nan 8.210 nan 0.000 0.438 350 M N 5.936 125.429 119.600 -0.179 0.000 2.157 350 M HA 0.604 5.239 4.480 0.258 0.000 0.354 350 M C -0.432 175.759 176.300 -0.182 0.000 1.170 350 M CA -0.226 54.982 55.300 -0.152 0.000 1.060 350 M CB 0.900 33.423 32.600 -0.128 0.000 1.615 350 M HN 0.666 nan 8.290 nan 0.000 0.460 351 G N 4.449 113.161 108.800 -0.147 0.000 2.638 351 G HA2 0.664 4.779 3.960 0.258 0.000 0.302 351 G HA3 0.664 4.779 3.960 0.258 0.000 0.302 351 G C -1.908 172.907 174.900 -0.142 0.000 1.365 351 G CA -0.427 44.619 45.100 -0.089 0.000 0.987 351 G HN 0.580 nan 8.290 nan 0.000 0.495 352 F N 1.720 121.774 119.950 0.173 0.000 2.404 352 F HA 0.500 5.181 4.527 0.257 0.000 0.339 352 F C 0.379 176.275 175.800 0.160 0.000 1.105 352 F CA -1.337 56.776 58.000 0.187 0.000 1.087 352 F CB 2.024 41.151 39.000 0.212 0.000 1.143 352 F HN 0.159 nan 8.300 nan 0.000 0.491 353 I N 6.905 127.691 120.570 0.359 0.000 2.354 353 I HA 0.524 4.849 4.170 0.258 0.000 0.286 353 I C -1.508 174.736 176.117 0.211 0.000 1.007 353 I CA -0.953 60.487 61.300 0.235 0.000 1.167 353 I CB 0.416 38.520 38.000 0.174 0.000 1.320 353 I HN 0.555 nan 8.210 nan 0.000 0.458 354 L N 6.295 127.608 121.223 0.150 0.000 2.403 354 L HA 1.056 5.551 4.340 0.258 0.000 0.253 354 L C 0.376 177.255 176.870 0.014 0.000 1.045 354 L CA -0.016 54.869 54.840 0.074 0.000 0.845 354 L CB 0.463 42.538 42.059 0.027 0.000 1.447 354 L HN 0.805 nan 8.230 nan 0.000 0.411 355 A N 0.907 123.703 122.820 -0.042 0.000 5.479 355 A HA -0.257 4.218 4.320 0.258 0.000 0.301 355 A C 1.729 179.296 177.584 -0.028 0.000 1.961 355 A CA 1.916 53.911 52.037 -0.070 0.000 0.716 355 A CB -1.539 17.399 19.000 -0.103 0.000 1.266 355 A HN 1.428 nan 8.150 nan 0.000 0.372 356 R N 1.057 121.540 120.500 -0.029 0.000 2.152 356 R HA -0.098 4.397 4.340 0.258 0.000 0.232 356 R C 1.740 178.053 176.300 0.021 0.000 1.117 356 R CA 2.381 58.481 56.100 -0.000 0.000 0.981 356 R CB -0.683 29.621 30.300 0.007 0.000 0.870 356 R HN 0.769 nan 8.270 nan 0.000 0.451 357 K N 0.620 121.038 120.400 0.030 0.000 2.057 357 K HA -0.007 4.468 4.320 0.258 0.000 0.207 357 K C 2.280 178.915 176.600 0.058 0.000 1.049 357 K CA 1.550 57.867 56.287 0.049 0.000 0.931 357 K CB -0.189 32.350 32.500 0.066 0.000 0.714 357 K HN 0.303 nan 8.250 nan 0.000 0.440 358 A N 1.954 124.810 122.820 0.061 0.000 1.865 358 A HA -0.235 4.240 4.320 0.258 0.000 0.217 358 A C 1.700 179.320 177.584 0.061 0.000 1.191 358 A CA 2.015 54.098 52.037 0.077 0.000 0.623 358 A CB -0.549 18.503 19.000 0.086 0.000 0.826 358 A HN 0.191 nan 8.150 nan 0.000 0.444 359 D N -0.836 119.591 120.400 0.045 0.000 2.104 359 D HA -0.180 4.615 4.640 0.258 0.000 0.194 359 D C 2.108 178.429 176.300 0.035 0.000 0.994 359 D CA 1.500 55.522 54.000 0.037 0.000 0.830 359 D CB -0.381 40.436 40.800 0.028 0.000 0.959 359 D HN 0.522 nan 8.370 nan 0.000 0.452 360 R N 0.517 121.037 120.500 0.034 0.000 2.080 360 R HA -0.084 4.411 4.340 0.258 0.000 0.236 360 R C 2.227 178.548 176.300 0.035 0.000 1.137 360 R CA 1.044 57.163 56.100 0.032 0.000 0.943 360 R CB -0.295 30.023 30.300 0.031 0.000 0.846 360 R HN 0.202 nan 8.270 nan 0.000 0.431 361 L N 0.215 121.464 121.223 0.044 0.000 2.558 361 L HA 0.134 4.629 4.340 0.258 0.000 0.225 361 L C 2.489 179.389 176.870 0.049 0.000 1.128 361 L CA 0.341 55.209 54.840 0.047 0.000 0.868 361 L CB -0.241 41.851 42.059 0.054 0.000 1.006 361 L HN 0.295 nan 8.230 nan 0.000 0.454 362 A N 0.674 123.523 122.820 0.048 0.000 1.883 362 A HA -0.208 4.267 4.320 0.258 0.000 0.217 362 A C 2.241 179.841 177.584 0.027 0.000 1.186 362 A CA 1.401 53.464 52.037 0.043 0.000 0.624 362 A CB -0.264 18.761 19.000 0.041 0.000 0.822 362 A HN 0.193 nan 8.150 nan 0.000 0.444 363 K N -0.071 120.343 120.400 0.023 0.000 2.163 363 K HA -0.147 4.328 4.320 0.258 0.000 0.210 363 K C 0.920 177.531 176.600 0.019 0.000 1.048 363 K CA 0.719 57.015 56.287 0.016 0.000 0.928 363 K CB -1.048 31.463 32.500 0.018 0.000 0.716 363 K HN 0.528 nan 8.250 nan 0.000 0.459 364 L N 0.809 122.053 121.223 0.035 0.000 2.473 364 L HA 0.037 4.532 4.340 0.258 0.000 0.268 364 L C 1.023 177.939 176.870 0.076 0.000 1.215 364 L CA -0.262 54.611 54.840 0.055 0.000 0.823 364 L CB 0.055 42.148 42.059 0.057 0.000 1.099 364 L HN 0.257 nan 8.230 nan 0.000 0.483 365 H N 1.483 120.559 119.070 0.010 0.000 2.732 365 H HA -0.035 4.676 4.556 0.258 0.000 0.351 365 H C 1.006 176.349 175.328 0.025 0.000 1.090 365 H CA 0.143 56.199 56.048 0.013 0.000 1.431 365 H CB 0.894 30.660 29.762 0.005 0.000 1.447 365 H HN 0.490 nan 8.280 nan 0.000 0.582 366 K N 2.871 123.489 120.400 0.365 0.000 2.052 366 K HA -0.277 4.198 4.320 0.258 0.000 0.215 366 K C 1.408 178.176 176.600 0.279 0.000 1.053 366 K CA 2.089 58.576 56.287 0.334 0.000 0.934 366 K CB 0.035 32.702 32.500 0.277 0.000 0.717 366 K HN 0.709 nan 8.250 nan 0.000 0.450 367 E N 0.568 120.894 120.200 0.211 0.000 2.160 367 E HA -0.174 4.331 4.350 0.258 0.000 0.195 367 E C 2.029 178.574 176.600 -0.093 0.000 0.991 367 E CA 1.167 57.522 56.400 -0.076 0.000 0.810 367 E CB -0.153 29.355 29.700 -0.319 0.000 0.742 367 E HN 0.526 nan 8.360 nan 0.000 0.466 368 I N 0.017 120.566 120.570 -0.034 0.000 2.500 368 I HA -0.161 4.164 4.170 0.258 0.000 0.252 368 I C 2.532 178.620 176.117 -0.048 0.000 1.142 368 I CA 0.537 61.812 61.300 -0.040 0.000 1.451 368 I CB -0.265 37.736 38.000 0.002 0.000 1.093 368 I HN -0.009 nan 8.210 nan 0.000 0.430 369 R N 1.235 121.730 120.500 -0.008 0.000 2.083 369 R HA -0.211 4.284 4.340 0.258 0.000 0.237 369 R C 2.387 178.571 176.300 -0.193 0.000 1.137 369 R CA 1.640 57.718 56.100 -0.037 0.000 0.951 369 R CB -0.233 30.107 30.300 0.066 0.000 0.851 369 R HN 0.254 nan 8.270 nan 0.000 0.434 370 K N 1.085 121.292 120.400 -0.322 0.000 2.032 370 K HA -0.244 4.231 4.320 0.258 0.000 0.209 370 K C 2.079 178.424 176.600 -0.425 0.000 1.048 370 K CA 1.817 57.704 56.287 -0.666 0.000 0.927 370 K CB -0.061 32.024 32.500 -0.692 0.000 0.712 370 K HN -0.020 nan 8.250 nan 0.000 0.441 371 K N 0.676 120.912 120.400 -0.272 0.000 2.032 371 K HA -0.167 4.308 4.320 0.258 0.000 0.209 371 K C 2.032 178.518 176.600 -0.189 0.000 1.048 371 K CA 1.574 57.737 56.287 -0.206 0.000 0.927 371 K CB 0.056 32.466 32.500 -0.150 0.000 0.712 371 K HN 0.072 nan 8.250 nan 0.000 0.441 372 K N 0.568 120.869 120.400 -0.164 0.000 2.009 372 K HA -0.161 4.314 4.320 0.258 0.000 0.210 372 K C 2.221 178.709 176.600 -0.186 0.000 1.049 372 K CA 1.735 57.944 56.287 -0.130 0.000 0.929 372 K CB -0.363 32.087 32.500 -0.085 0.000 0.714 372 K HN 0.223 nan 8.250 nan 0.000 0.440 373 I N 1.126 121.534 120.570 -0.269 0.000 2.118 373 I HA -0.403 3.922 4.170 0.258 0.000 0.241 373 I C 2.663 178.434 176.117 -0.576 0.000 1.070 373 I CA 1.242 62.271 61.300 -0.451 0.000 1.327 373 I CB -0.546 37.141 38.000 -0.523 0.000 1.034 373 I HN 0.221 nan 8.210 nan 0.000 0.405 374 C N 1.165 120.211 119.300 -0.425 0.000 2.403 374 C HA -0.190 4.425 4.460 0.258 0.000 0.277 374 C C 2.585 177.500 174.990 -0.126 0.000 1.248 374 C CA 1.544 60.413 59.018 -0.248 0.000 1.762 374 C CB -1.448 26.201 27.740 -0.153 0.000 2.014 374 C HN 0.606 nan 8.230 nan 0.000 0.486 375 E N 0.407 120.528 120.200 -0.131 0.000 2.435 375 E HA -0.072 4.433 4.350 0.258 0.000 0.195 375 E C 1.859 178.427 176.600 -0.054 0.000 1.029 375 E CA 0.320 56.680 56.400 -0.067 0.000 0.865 375 E CB -0.318 29.345 29.700 -0.061 0.000 0.833 375 E HN 0.494 nan 8.360 nan 0.000 0.510 376 L N 0.748 121.917 121.223 -0.089 0.000 2.027 376 L HA -0.123 4.372 4.340 0.258 0.000 0.206 376 L C 2.078 178.993 176.870 0.075 0.000 1.074 376 L CA 1.720 56.534 54.840 -0.044 0.000 0.745 376 L CB -0.680 41.364 42.059 -0.024 0.000 0.898 376 L HN 0.154 nan 8.230 nan 0.000 0.433 377 Y N -0.889 119.350 120.300 -0.102 0.000 2.242 377 Y HA -0.216 4.493 4.550 0.264 0.000 0.291 377 Y C 2.515 178.387 175.900 -0.047 0.000 1.137 377 Y CA 0.220 58.272 58.100 -0.079 0.000 1.181 377 Y CB -0.424 38.035 38.460 -0.001 0.000 0.989 377 Y HN 0.370 nan 8.280 nan 0.000 0.527 378 A N 1.524 124.420 122.820 0.128 0.000 1.865 378 A HA -0.270 4.205 4.320 0.258 0.000 0.217 378 A C 2.092 179.689 177.584 0.021 0.000 1.191 378 A CA 2.354 54.425 52.037 0.057 0.000 0.623 378 A CB -0.618 18.396 19.000 0.023 0.000 0.826 378 A HN 0.557 nan 8.150 nan 0.000 0.444 379 K N -0.915 119.477 120.400 -0.015 0.000 2.393 379 K HA 0.236 4.711 4.320 0.258 0.000 0.193 379 K C 1.180 177.719 176.600 -0.102 0.000 1.026 379 K CA 0.868 57.136 56.287 -0.031 0.000 1.064 379 K CB 0.102 32.599 32.500 -0.004 0.000 0.833 379 K HN 0.178 nan 8.250 nan 0.000 0.521 380 V N 1.504 121.299 119.914 -0.199 0.000 2.535 380 V HA -0.041 4.234 4.120 0.258 0.000 0.246 380 V C 1.843 177.808 176.094 -0.214 0.000 1.045 380 V CA 1.036 63.168 62.300 -0.281 0.000 1.058 380 V CB -0.135 31.463 31.823 -0.376 0.000 0.689 380 V HN 0.310 nan 8.190 nan 0.000 0.461 381 L N 0.216 121.354 121.223 -0.142 0.000 2.607 381 L HA 0.367 4.862 4.340 0.258 0.000 0.228 381 L C 1.612 178.518 176.870 0.060 0.000 1.123 381 L CA 0.642 55.419 54.840 -0.104 0.000 0.890 381 L CB -0.479 41.615 42.059 0.059 0.000 1.103 381 L HN 0.485 nan 8.230 nan 0.000 0.468 382 G N 0.972 109.795 108.800 0.039 0.000 2.390 382 G HA2 -0.281 3.834 3.960 0.258 0.000 0.299 382 G HA3 -0.281 3.834 3.960 0.258 0.000 0.299 382 G C 0.108 175.053 174.900 0.074 0.000 1.002 382 G CA 0.667 45.806 45.100 0.064 0.000 0.979 382 G HN 0.317 nan 8.290 nan 0.000 0.513 383 S N -1.140 114.591 115.700 0.052 0.000 2.647 383 S HA 0.467 5.092 4.470 0.258 0.000 0.300 383 S C 0.845 175.385 174.600 -0.101 0.000 1.129 383 S CA -0.314 57.873 58.200 -0.022 0.000 1.029 383 S CB 1.689 64.869 63.200 -0.033 0.000 1.007 383 S HN 0.359 nan 8.310 nan 0.000 0.484 384 Q N 2.488 122.236 119.800 -0.087 0.000 2.181 384 Q HA -0.150 4.345 4.340 0.258 0.000 0.205 384 Q C 1.632 177.585 176.000 -0.078 0.000 0.980 384 Q CA 1.999 57.770 55.803 -0.052 0.000 0.862 384 Q CB -0.011 28.714 28.738 -0.021 0.000 0.905 384 Q HN 0.862 nan 8.270 nan 0.000 0.429 385 E N -1.093 118.948 120.200 -0.264 0.000 2.409 385 E HA -0.099 4.406 4.350 0.258 0.000 0.198 385 E C 1.552 177.938 176.600 -0.357 0.000 1.024 385 E CA 0.711 56.913 56.400 -0.331 0.000 0.861 385 E CB -0.240 29.142 29.700 -0.530 0.000 0.788 385 E HN 0.367 nan 8.360 nan 0.000 0.521 386 A N 1.263 123.835 122.820 -0.413 0.000 2.125 386 A HA -0.089 4.386 4.320 0.258 0.000 0.219 386 A C 1.959 179.711 177.584 0.280 0.000 1.156 386 A CA 0.758 52.797 52.037 0.002 0.000 0.671 386 A CB -0.191 18.886 19.000 0.129 0.000 0.794 386 A HN 0.154 nan 8.150 nan 0.000 0.459 387 L N -1.220 120.085 121.223 0.137 0.000 2.558 387 L HA 0.130 4.625 4.340 0.258 0.000 0.225 387 L C 0.175 176.987 176.870 -0.096 0.000 1.128 387 L CA 0.943 55.792 54.840 0.014 0.000 0.868 387 L CB -0.844 41.180 42.059 -0.058 0.000 1.006 387 L HN 0.441 nan 8.230 nan 0.000 0.454 388 H N -0.273 118.898 119.070 0.167 0.000 2.351 388 H HA 0.273 4.984 4.556 0.257 0.000 0.232 388 H C -2.056 173.361 175.328 0.147 0.000 1.452 388 H CA -1.793 54.330 56.048 0.125 0.000 1.236 388 H CB 0.094 29.913 29.762 0.096 0.000 1.579 388 H HN 0.058 nan 8.280 nan 0.000 0.535 389 P HA -0.027 nan 4.420 nan 0.000 0.272 389 P C 0.679 177.957 177.300 -0.037 0.000 1.230 389 P CA -0.091 62.861 63.100 -0.246 0.000 0.788 389 P CB 2.170 33.674 31.700 -0.327 0.000 0.949 390 V N -0.331 119.583 119.914 -0.000 0.000 3.431 390 V HA 0.102 4.377 4.120 0.258 0.000 0.253 390 V C 0.644 176.806 176.094 0.113 0.000 1.184 390 V CA 1.102 63.464 62.300 0.104 0.000 1.104 390 V CB -0.857 31.070 31.823 0.172 0.000 0.799 390 V HN 0.789 nan 8.190 nan 0.000 0.462 391 H N -1.544 117.517 119.070 -0.015 0.000 2.950 391 H HA 0.490 5.201 4.556 0.258 0.000 0.307 391 H C -2.107 173.299 175.328 0.130 0.000 1.403 391 H CA -0.970 55.021 56.048 -0.094 0.000 1.145 391 H CB 1.429 30.993 29.762 -0.331 0.000 1.844 391 H HN -0.059 nan 8.280 nan 0.000 0.515 392 Y N 1.652 121.284 120.300 -1.114 0.000 2.399 392 Y HA 0.472 5.177 4.550 0.258 0.000 0.327 392 Y C -1.799 173.773 175.900 -0.547 0.000 1.111 392 Y CA -0.630 57.152 58.100 -0.530 0.000 1.047 392 Y CB 1.626 39.912 38.460 -0.290 0.000 1.259 392 Y HN 0.653 nan 8.280 nan 0.000 0.434 393 E N 4.784 124.614 120.200 -0.617 0.000 2.212 393 E HA 0.456 4.961 4.350 0.258 0.000 0.268 393 E C -1.386 174.843 176.600 -0.618 0.000 0.902 393 E CA -0.729 55.384 56.400 -0.479 0.000 0.779 393 E CB 2.383 32.042 29.700 -0.069 0.000 1.172 393 E HN 0.783 nan 8.360 nan 0.000 0.409 394 E N 0.601 120.528 120.200 -0.455 0.000 2.363 394 E HA 0.515 5.020 4.350 0.258 0.000 0.281 394 E C -1.183 175.329 176.600 -0.147 0.000 0.953 394 E CA -0.985 55.262 56.400 -0.255 0.000 0.778 394 E CB 2.072 31.607 29.700 -0.274 0.000 1.220 394 E HN 0.097 nan 8.360 nan 0.000 0.431 395 K N 1.507 121.858 120.400 -0.081 0.000 2.221 395 K HA 0.340 4.815 4.320 0.258 0.000 0.258 395 K C -1.090 175.410 176.600 -0.167 0.000 0.944 395 K CA -0.837 55.315 56.287 -0.226 0.000 0.823 395 K CB 1.224 33.442 32.500 -0.470 0.000 1.113 395 K HN 0.535 nan 8.250 nan 0.000 0.431 396 N N 3.943 122.533 118.700 -0.184 0.000 2.457 396 N HA 0.104 4.999 4.740 0.258 0.000 0.250 396 N C -0.460 174.981 175.510 -0.115 0.000 0.982 396 N CA -0.443 52.582 53.050 -0.042 0.000 0.941 396 N CB 0.411 38.893 38.487 -0.009 0.000 1.120 396 N HN 0.649 nan 8.380 nan 0.000 0.505 397 W N 2.335 123.703 121.300 0.112 0.000 2.800 397 W HA 0.090 4.905 4.660 0.258 0.000 0.249 397 W C 1.955 178.517 176.519 0.072 0.000 1.294 397 W CA -0.199 57.210 57.345 0.106 0.000 1.402 397 W CB -0.253 29.289 29.460 0.137 0.000 1.126 397 W HN 0.578 nan 8.180 nan 0.000 0.652 398 C N 0.282 119.708 119.300 0.210 0.000 2.436 398 C HA -0.197 4.418 4.460 0.258 0.000 0.277 398 C C 1.964 177.003 174.990 0.083 0.000 1.241 398 C CA 1.229 60.327 59.018 0.132 0.000 1.721 398 C CB -1.559 26.235 27.740 0.091 0.000 2.043 398 C HN 0.477 nan 8.230 nan 0.000 0.472 399 E N 1.619 121.845 120.200 0.043 0.000 2.441 399 E HA -0.001 4.504 4.350 0.258 0.000 0.210 399 E C -0.330 176.258 176.600 -0.021 0.000 1.306 399 E CA 0.403 56.800 56.400 -0.004 0.000 1.307 399 E CB -0.456 29.227 29.700 -0.028 0.000 1.297 399 E HN 0.492 nan 8.360 nan 0.000 0.440 400 E N 1.919 122.141 120.200 0.036 0.000 2.035 400 E HA -0.010 4.495 4.350 0.258 0.000 0.271 400 E C 0.495 177.101 176.600 0.010 0.000 0.953 400 E CA -0.193 56.237 56.400 0.051 0.000 0.777 400 E CB 1.450 31.285 29.700 0.225 0.000 1.104 400 E HN 0.525 nan 8.360 nan 0.000 0.408 401 Q N 3.000 122.740 119.800 -0.099 0.000 2.084 401 Q HA -0.183 4.312 4.340 0.258 0.000 0.202 401 Q C 0.147 175.950 176.000 -0.328 0.000 0.978 401 Q CA 1.679 57.314 55.803 -0.280 0.000 0.844 401 Q CB 0.088 28.549 28.738 -0.461 0.000 0.898 401 Q HN 0.472 nan 8.270 nan 0.000 0.426 402 Y N -0.543 119.792 120.300 0.058 0.000 2.658 402 Y HA 0.353 5.058 4.550 0.258 0.000 0.276 402 Y C 0.939 176.904 175.900 0.108 0.000 1.167 402 Y CA -0.201 57.937 58.100 0.063 0.000 1.230 402 Y CB 1.012 39.496 38.460 0.040 0.000 1.144 402 Y HN 0.082 nan 8.280 nan 0.000 0.529 403 S N -2.321 113.517 115.700 0.229 0.000 2.692 403 S HA 0.329 4.954 4.470 0.258 0.000 0.269 403 S C 1.837 176.545 174.600 0.180 0.000 1.080 403 S CA 0.457 58.805 58.200 0.247 0.000 1.058 403 S CB 0.700 64.142 63.200 0.403 0.000 0.982 403 S HN 0.549 nan 8.310 nan 0.000 0.534 404 G N 1.347 110.228 108.800 0.136 0.000 2.708 404 G HA2 -0.074 4.041 3.960 0.258 0.000 0.229 404 G HA3 -0.074 4.041 3.960 0.258 0.000 0.229 404 G C 0.475 175.450 174.900 0.125 0.000 1.236 404 G CA 0.133 45.288 45.100 0.092 0.000 0.749 404 G HN 1.466 nan 8.290 nan 0.000 0.515 405 G N -2.258 106.649 108.800 0.177 0.000 2.313 405 G HA2 0.541 4.656 3.960 0.258 0.000 0.296 405 G HA3 0.541 4.656 3.960 0.258 0.000 0.296 405 G C -0.889 174.109 174.900 0.164 0.000 1.356 405 G CA 0.362 45.591 45.100 0.215 0.000 0.833 405 G HN 1.205 nan 8.290 nan 0.000 0.552 406 C N -1.110 118.263 119.300 0.121 0.000 2.668 406 C HA 0.688 5.303 4.460 0.258 0.000 0.355 406 C C 1.154 176.110 174.990 -0.056 0.000 1.277 406 C CA -0.457 58.562 59.018 0.000 0.000 1.787 406 C CB 0.942 28.565 27.740 -0.195 0.000 2.233 406 C HN 0.682 nan 8.230 nan 0.000 0.495 407 Y N 0.227 120.476 120.300 -0.085 0.000 2.286 407 Y HA 0.166 4.870 4.550 0.257 0.000 0.293 407 Y C 1.695 177.592 175.900 -0.006 0.000 1.124 407 Y CA 1.132 59.153 58.100 -0.131 0.000 1.178 407 Y CB -0.897 37.457 38.460 -0.176 0.000 1.010 407 Y HN 0.694 nan 8.280 nan 0.000 0.536 408 T N -1.288 113.386 114.554 0.200 0.000 2.591 408 T HA 0.799 5.304 4.350 0.258 0.000 0.274 408 T C -1.219 173.604 174.700 0.205 0.000 0.945 408 T CA -0.332 61.920 62.100 0.253 0.000 1.087 408 T CB 0.763 69.885 68.868 0.424 0.000 1.416 408 T HN 0.112 nan 8.240 nan 0.000 0.514 409 A N 0.624 123.574 122.820 0.217 0.000 2.303 409 A HA 0.747 5.222 4.320 0.258 0.000 0.317 409 A C -1.044 176.547 177.584 0.013 0.000 1.149 409 A CA -0.591 51.471 52.037 0.041 0.000 0.822 409 A CB -0.002 18.982 19.000 -0.027 0.000 1.131 409 A HN 0.802 nan 8.150 nan 0.000 0.493 410 Y N -1.149 118.964 120.300 -0.311 0.000 2.587 410 Y HA 0.811 5.517 4.550 0.259 0.000 0.337 410 Y C -1.187 174.236 175.900 -0.796 0.000 1.065 410 Y CA -1.950 55.652 58.100 -0.830 0.000 1.126 410 Y CB 0.868 39.014 38.460 -0.523 0.000 1.279 410 Y HN 0.384 nan 8.280 nan 0.000 0.489 411 F N 2.765 121.980 119.950 -1.226 0.000 2.385 411 F HA 0.533 5.215 4.527 0.258 0.000 0.360 411 F C -2.263 173.470 175.800 -0.111 0.000 1.122 411 F CA -2.892 54.764 58.000 -0.574 0.000 1.090 411 F CB 1.104 39.809 39.000 -0.492 0.000 1.150 411 F HN 0.299 nan 8.300 nan 0.000 0.472 412 P HA 0.122 nan 4.420 nan 0.000 0.271 412 P C -2.585 174.813 177.300 0.163 0.000 1.233 412 P CA -1.203 61.979 63.100 0.137 0.000 0.789 412 P CB 0.012 31.740 31.700 0.045 0.000 0.951 413 P HA -0.023 nan 4.420 nan 0.000 0.265 413 P C 1.088 178.461 177.300 0.121 0.000 1.187 413 P CA 1.667 64.860 63.100 0.155 0.000 0.766 413 P CB -0.111 31.663 31.700 0.123 0.000 0.820 414 G N 2.714 111.590 108.800 0.127 0.000 2.267 414 G HA2 -0.316 3.799 3.960 0.258 0.000 0.257 414 G HA3 -0.316 3.799 3.960 0.258 0.000 0.257 414 G C 1.029 175.955 174.900 0.042 0.000 0.998 414 G CA 0.220 45.363 45.100 0.071 0.000 0.620 414 G HN 0.454 nan 8.290 nan 0.000 0.529 415 I N 0.495 121.126 120.570 0.103 0.000 2.233 415 I HA -0.064 4.261 4.170 0.258 0.000 0.243 415 I C 2.752 178.983 176.117 0.191 0.000 1.093 415 I CA 2.291 63.656 61.300 0.109 0.000 1.380 415 I CB -1.044 36.994 38.000 0.064 0.000 1.067 415 I HN 0.447 nan 8.210 nan 0.000 0.413 416 M N 1.401 121.224 119.600 0.372 0.000 2.108 416 M HA -0.257 4.378 4.480 0.258 0.000 0.257 416 M C 2.137 178.522 176.300 0.142 0.000 1.071 416 M CA 2.736 58.232 55.300 0.328 0.000 1.093 416 M CB -0.577 32.134 32.600 0.186 0.000 1.345 416 M HN 0.383 nan 8.290 nan 0.000 0.403 417 T N -3.086 111.514 114.554 0.077 0.000 3.044 417 T HA 0.065 4.570 4.350 0.258 0.000 0.255 417 T C 1.764 176.377 174.700 -0.145 0.000 1.073 417 T CA 0.656 62.763 62.100 0.011 0.000 1.125 417 T CB -0.352 68.543 68.868 0.044 0.000 0.908 417 T HN 0.556 nan 8.240 nan 0.000 0.480 418 Q N -0.102 119.534 119.800 -0.274 0.000 2.079 418 Q HA 0.004 4.499 4.340 0.258 0.000 0.200 418 Q C 1.007 176.532 176.000 -0.791 0.000 0.974 418 Q CA 1.549 56.963 55.803 -0.648 0.000 0.840 418 Q CB -0.029 28.090 28.738 -1.032 0.000 0.898 418 Q HN 0.804 nan 8.270 nan 0.000 0.430 419 Y N -3.590 116.652 120.300 -0.097 0.000 2.438 419 Y HA 0.263 4.968 4.550 0.258 0.000 0.274 419 Y C 1.950 177.724 175.900 -0.211 0.000 1.085 419 Y CA -0.141 57.865 58.100 -0.156 0.000 1.199 419 Y CB 0.018 38.392 38.460 -0.144 0.000 1.317 419 Y HN 0.048 nan 8.280 nan 0.000 0.545 420 G N 1.934 110.726 108.800 -0.014 0.000 2.516 420 G HA2 -0.316 3.799 3.960 0.258 0.000 0.221 420 G HA3 -0.316 3.799 3.960 0.258 0.000 0.221 420 G C 1.646 176.255 174.900 -0.485 0.000 1.107 420 G CA 1.259 46.345 45.100 -0.023 0.000 0.747 420 G HN 0.471 nan 8.290 nan 0.000 0.567 421 R N -0.451 119.502 120.500 -0.912 0.000 2.152 421 R HA 0.065 4.560 4.340 0.258 0.000 0.232 421 R C 1.520 177.280 176.300 -0.900 0.000 1.117 421 R CA 1.218 56.250 56.100 -1.780 0.000 0.981 421 R CB -0.422 29.000 30.300 -1.463 0.000 0.870 421 R HN 0.167 nan 8.270 nan 0.000 0.451 422 V N 1.428 121.052 119.914 -0.482 0.000 3.421 422 V HA 0.053 4.328 4.120 0.258 0.000 0.316 422 V C 1.638 177.583 176.094 -0.249 0.000 1.347 422 V CA -0.055 62.066 62.300 -0.299 0.000 1.183 422 V CB 0.016 31.693 31.823 -0.243 0.000 1.092 422 V HN 0.395 nan 8.190 nan 0.000 0.433 423 I N 1.901 122.353 120.570 -0.197 0.000 2.361 423 I HA -0.074 4.251 4.170 0.258 0.000 0.251 423 I C 1.879 177.960 176.117 -0.060 0.000 1.133 423 I CA 1.608 62.857 61.300 -0.084 0.000 1.413 423 I CB -0.083 37.955 38.000 0.064 0.000 1.073 423 I HN 0.509 nan 8.210 nan 0.000 0.424 424 R N 0.650 121.153 120.500 0.004 0.000 2.734 424 R HA 0.261 4.756 4.340 0.258 0.000 0.395 424 R C -0.027 176.336 176.300 0.106 0.000 1.096 424 R CA -0.388 55.771 56.100 0.097 0.000 1.071 424 R CB -0.141 30.274 30.300 0.192 0.000 1.348 424 R HN 0.219 nan 8.270 nan 0.000 0.600 425 Q N 2.096 121.881 119.800 -0.025 0.000 2.256 425 Q HA 0.463 4.958 4.340 0.258 0.000 0.257 425 Q C -2.399 173.617 176.000 0.027 0.000 0.936 425 Q CA -2.254 53.552 55.803 0.006 0.000 0.903 425 Q CB 1.884 30.583 28.738 -0.065 0.000 1.263 425 Q HN 0.071 nan 8.270 nan 0.000 0.440 426 P HA 0.003 nan 4.420 nan 0.000 0.272 426 P C -1.294 175.972 177.300 -0.056 0.000 1.230 426 P CA -0.285 62.763 63.100 -0.085 0.000 0.788 426 P CB 0.650 32.087 31.700 -0.438 0.000 0.949 427 V N -1.095 118.807 119.914 -0.020 0.000 2.376 427 V HA 0.707 4.982 4.120 0.258 0.000 0.287 427 V C 0.918 176.959 176.094 -0.088 0.000 1.015 427 V CA 0.136 62.406 62.300 -0.049 0.000 0.834 427 V CB 0.316 32.122 31.823 -0.029 0.000 1.001 427 V HN 0.904 nan 8.190 nan 0.000 0.428 428 G N 5.726 114.480 108.800 -0.076 0.000 2.752 428 G HA2 -0.362 3.753 3.960 0.258 0.000 0.349 428 G HA3 -0.362 3.753 3.960 0.258 0.000 0.349 428 G C 0.827 175.676 174.900 -0.086 0.000 1.181 428 G CA 1.130 46.201 45.100 -0.048 0.000 0.949 428 G HN 0.873 nan 8.290 nan 0.000 0.562 429 R N 0.205 120.685 120.500 -0.034 0.000 2.546 429 R HA 0.408 4.903 4.340 0.258 0.000 0.320 429 R C 0.206 176.538 176.300 0.052 0.000 1.021 429 R CA -0.140 56.019 56.100 0.099 0.000 1.088 429 R CB 0.456 30.835 30.300 0.132 0.000 1.278 429 R HN 0.447 nan 8.270 nan 0.000 0.557 430 I N 1.074 121.538 120.570 -0.177 0.000 2.321 430 I HA 0.332 4.657 4.170 0.258 0.000 0.291 430 I C -0.436 175.405 176.117 -0.461 0.000 0.998 430 I CA -0.527 60.660 61.300 -0.188 0.000 1.227 430 I CB 0.839 38.755 38.000 -0.141 0.000 1.368 430 I HN -0.183 nan 8.210 nan 0.000 0.466 431 F N 4.941 124.742 119.950 -0.249 0.000 2.556 431 F HA 0.560 5.242 4.527 0.258 0.000 0.327 431 F C -0.439 175.114 175.800 -0.412 0.000 1.059 431 F CA -0.612 57.294 58.000 -0.157 0.000 0.953 431 F CB 1.701 40.677 39.000 -0.040 0.000 1.227 431 F HN 0.161 nan 8.300 nan 0.000 0.478 432 F N 1.535 121.634 119.950 0.248 0.000 2.434 432 F HA 0.670 5.352 4.527 0.258 0.000 0.355 432 F C 0.338 176.229 175.800 0.152 0.000 1.115 432 F CA -0.547 57.546 58.000 0.155 0.000 1.010 432 F CB 0.934 39.989 39.000 0.093 0.000 1.234 432 F HN 0.543 nan 8.300 nan 0.000 0.439 433 A N 2.116 125.074 122.820 0.230 0.000 3.158 433 A HA 0.963 5.438 4.320 0.258 0.000 0.217 433 A C 0.363 178.069 177.584 0.204 0.000 1.469 433 A CA -0.431 51.720 52.037 0.190 0.000 0.885 433 A CB 0.194 19.267 19.000 0.122 0.000 1.662 433 A HN 1.477 nan 8.150 nan 0.000 0.512 434 G N -2.388 106.515 108.800 0.171 0.000 2.895 434 G HA2 0.107 4.222 3.960 0.258 0.000 0.686 434 G HA3 0.107 4.222 3.960 0.258 0.000 0.686 434 G C 0.418 175.443 174.900 0.207 0.000 1.108 434 G CA 0.578 45.784 45.100 0.177 0.000 0.761 434 G HN 1.530 nan 8.290 nan 0.000 0.611 435 T N 0.284 114.964 114.554 0.210 0.000 2.760 435 T HA -0.148 4.357 4.350 0.258 0.000 0.269 435 T C 2.061 176.950 174.700 0.316 0.000 1.047 435 T CA 2.352 64.604 62.100 0.254 0.000 1.139 435 T CB -0.269 68.754 68.868 0.258 0.000 0.855 435 T HN 0.679 nan 8.240 nan 0.000 0.471 436 E N 0.831 121.216 120.200 0.308 0.000 2.533 436 E HA -0.047 4.458 4.350 0.258 0.000 0.201 436 E C 1.637 178.453 176.600 0.361 0.000 1.097 436 E CA 1.044 57.663 56.400 0.365 0.000 0.887 436 E CB -0.610 29.261 29.700 0.285 0.000 0.855 436 E HN 0.744 nan 8.360 nan 0.000 0.540 437 T N -3.188 111.559 114.554 0.321 0.000 3.111 437 T HA 0.516 5.021 4.350 0.258 0.000 0.284 437 T C 0.609 175.488 174.700 0.300 0.000 0.983 437 T CA -0.021 62.257 62.100 0.297 0.000 0.900 437 T CB 0.378 69.401 68.868 0.258 0.000 1.132 437 T HN 0.146 nan 8.240 nan 0.000 0.531 438 A N 1.461 124.473 122.820 0.320 0.000 2.313 438 A HA 0.606 5.081 4.320 0.258 0.000 0.261 438 A C 1.287 179.061 177.584 0.315 0.000 1.090 438 A CA 0.064 52.264 52.037 0.272 0.000 0.807 438 A CB 0.441 19.585 19.000 0.241 0.000 1.055 438 A HN 0.585 nan 8.150 nan 0.000 0.492 439 T N -2.367 112.319 114.554 0.221 0.000 3.084 439 T HA 0.383 4.888 4.350 0.258 0.000 0.270 439 T C 0.056 174.758 174.700 0.003 0.000 1.008 439 T CA -0.052 62.170 62.100 0.204 0.000 0.900 439 T CB -0.274 68.704 68.868 0.182 0.000 1.084 439 T HN 0.582 nan 8.240 nan 0.000 0.538 440 K N 0.167 120.559 120.400 -0.013 0.000 2.535 440 K HA 0.379 4.854 4.320 0.258 0.000 0.251 440 K C -1.358 175.230 176.600 -0.021 0.000 0.942 440 K CA -0.869 55.337 56.287 -0.135 0.000 0.798 440 K CB 1.253 33.742 32.500 -0.018 0.000 1.267 440 K HN 0.207 nan 8.250 nan 0.000 0.434 441 W N 1.139 122.259 121.300 -0.300 0.000 6.554 441 W HA -0.244 4.569 4.660 0.256 0.000 0.398 441 W C 0.270 176.716 176.519 -0.122 0.000 1.492 441 W CA 0.555 57.686 57.345 -0.356 0.000 1.078 441 W CB -1.595 27.668 29.460 -0.330 0.000 2.653 441 W HN 0.344 nan 8.180 nan 0.000 1.591 442 S N 0.504 116.202 115.700 -0.003 0.000 2.525 442 S HA 0.412 5.037 4.470 0.258 0.000 0.285 442 S C 1.266 176.110 174.600 0.406 0.000 1.283 442 S CA 1.440 59.786 58.200 0.244 0.000 1.072 442 S CB 0.651 64.085 63.200 0.391 0.000 0.867 442 S HN 1.231 nan 8.310 nan 0.000 0.492 443 G N 3.610 112.725 108.800 0.525 0.000 2.253 443 G HA2 -0.168 3.947 3.960 0.258 0.000 0.209 443 G HA3 -0.168 3.947 3.960 0.258 0.000 0.209 443 G C -0.277 174.910 174.900 0.479 0.000 0.997 443 G CA -0.159 45.295 45.100 0.590 0.000 0.640 443 G HN 0.626 nan 8.290 nan 0.000 0.496 444 Y N -0.014 120.437 120.300 0.253 0.000 2.596 444 Y HA 0.732 5.436 4.550 0.257 0.000 0.326 444 Y C 2.116 178.090 175.900 0.123 0.000 1.167 444 Y CA -0.784 57.417 58.100 0.167 0.000 1.246 444 Y CB 0.632 39.186 38.460 0.157 0.000 1.347 444 Y HN -0.007 nan 8.280 nan 0.000 0.515 445 M N -0.206 119.538 119.600 0.240 0.000 2.082 445 M HA -0.241 4.394 4.480 0.258 0.000 0.258 445 M C 1.905 178.298 176.300 0.154 0.000 1.069 445 M CA 2.135 57.533 55.300 0.163 0.000 1.102 445 M CB -0.332 32.354 32.600 0.144 0.000 1.336 445 M HN 0.790 nan 8.290 nan 0.000 0.404 446 E N 0.615 120.885 120.200 0.117 0.000 2.086 446 E HA -0.194 4.311 4.350 0.258 0.000 0.205 446 E C 1.934 178.627 176.600 0.156 0.000 1.027 446 E CA 2.233 58.670 56.400 0.063 0.000 0.830 446 E CB -0.704 28.919 29.700 -0.128 0.000 0.751 446 E HN 0.482 nan 8.360 nan 0.000 0.456 447 G N -0.104 108.842 108.800 0.243 0.000 2.422 447 G HA2 -0.222 3.893 3.960 0.258 0.000 0.218 447 G HA3 -0.222 3.893 3.960 0.258 0.000 0.218 447 G C 1.699 176.721 174.900 0.203 0.000 1.146 447 G CA 1.224 46.470 45.100 0.243 0.000 0.769 447 G HN 0.488 nan 8.290 nan 0.000 0.547 448 A N 0.328 123.263 122.820 0.191 0.000 1.883 448 A HA -0.020 4.455 4.320 0.258 0.000 0.217 448 A C 2.632 180.291 177.584 0.125 0.000 1.186 448 A CA 2.070 54.200 52.037 0.155 0.000 0.624 448 A CB -0.823 18.258 19.000 0.134 0.000 0.822 448 A HN 0.283 nan 8.150 nan 0.000 0.444 449 V N 0.218 120.198 119.914 0.110 0.000 2.255 449 V HA -0.311 3.964 4.120 0.258 0.000 0.247 449 V C 2.601 178.750 176.094 0.091 0.000 1.051 449 V CA 2.403 64.754 62.300 0.086 0.000 1.018 449 V CB -0.823 31.043 31.823 0.072 0.000 0.641 449 V HN 0.747 nan 8.190 nan 0.000 0.445 450 E N 0.177 120.442 120.200 0.108 0.000 2.070 450 E HA -0.289 4.216 4.350 0.258 0.000 0.197 450 E C 2.238 178.904 176.600 0.109 0.000 1.004 450 E CA 1.731 58.195 56.400 0.107 0.000 0.805 450 E CB -0.199 29.576 29.700 0.125 0.000 0.744 450 E HN 0.546 nan 8.360 nan 0.000 0.451 451 A N 1.052 123.951 122.820 0.132 0.000 1.842 451 A HA -0.180 4.295 4.320 0.258 0.000 0.217 451 A C 2.521 180.170 177.584 0.108 0.000 1.206 451 A CA 2.403 54.524 52.037 0.140 0.000 0.630 451 A CB -1.678 17.423 19.000 0.168 0.000 0.839 451 A HN 0.477 nan 8.150 nan 0.000 0.447 452 G N -0.677 108.180 108.800 0.094 0.000 2.574 452 G HA2 -0.341 3.774 3.960 0.258 0.000 0.220 452 G HA3 -0.341 3.774 3.960 0.258 0.000 0.220 452 G C 1.465 176.390 174.900 0.041 0.000 1.173 452 G CA 1.377 46.515 45.100 0.062 0.000 0.772 452 G HN 0.690 nan 8.290 nan 0.000 0.585 453 E N -0.443 119.786 120.200 0.048 0.000 2.028 453 E HA -0.092 4.413 4.350 0.258 0.000 0.191 453 E C 2.583 179.192 176.600 0.016 0.000 0.988 453 E CA 0.493 56.914 56.400 0.034 0.000 0.799 453 E CB -0.195 29.533 29.700 0.047 0.000 0.755 453 E HN 0.325 nan 8.360 nan 0.000 0.447 454 R N 0.794 121.316 120.500 0.036 0.000 2.112 454 R HA -0.243 4.252 4.340 0.258 0.000 0.242 454 R C 2.250 178.547 176.300 -0.005 0.000 1.137 454 R CA 1.696 57.814 56.100 0.031 0.000 0.944 454 R CB -0.365 29.980 30.300 0.074 0.000 0.857 454 R HN 0.163 nan 8.270 nan 0.000 0.435 455 A N 0.620 123.448 122.820 0.014 0.000 1.883 455 A HA -0.153 4.322 4.320 0.258 0.000 0.217 455 A C 2.415 179.894 177.584 -0.175 0.000 1.186 455 A CA 2.020 54.037 52.037 -0.033 0.000 0.624 455 A CB -0.877 18.147 19.000 0.040 0.000 0.822 455 A HN 0.593 nan 8.150 nan 0.000 0.444 456 A N 0.098 122.848 122.820 -0.116 0.000 1.873 456 A HA -0.238 4.237 4.320 0.258 0.000 0.218 456 A C 2.254 179.699 177.584 -0.231 0.000 1.193 456 A CA 1.779 53.725 52.037 -0.151 0.000 0.629 456 A CB -0.599 18.363 19.000 -0.064 0.000 0.826 456 A HN 0.595 nan 8.150 nan 0.000 0.447 457 R N -0.416 119.975 120.500 -0.182 0.000 2.083 457 R HA -0.173 4.322 4.340 0.258 0.000 0.237 457 R C 2.126 178.261 176.300 -0.276 0.000 1.137 457 R CA 1.561 57.534 56.100 -0.213 0.000 0.951 457 R CB -0.592 29.631 30.300 -0.128 0.000 0.851 457 R HN 0.702 nan 8.270 nan 0.000 0.434 458 E N 0.542 120.567 120.200 -0.293 0.000 2.065 458 E HA -0.223 4.282 4.350 0.258 0.000 0.201 458 E C 2.132 178.312 176.600 -0.700 0.000 1.016 458 E CA 1.808 57.961 56.400 -0.412 0.000 0.818 458 E CB -0.216 29.238 29.700 -0.409 0.000 0.749 458 E HN 0.084 nan 8.360 nan 0.000 0.453 459 V N 1.419 120.785 119.914 -0.913 0.000 2.282 459 V HA -0.299 3.976 4.120 0.258 0.000 0.249 459 V C 2.350 178.090 176.094 -0.589 0.000 1.057 459 V CA 1.712 63.464 62.300 -0.914 0.000 1.032 459 V CB -0.481 30.931 31.823 -0.685 0.000 0.645 459 V HN 0.283 nan 8.190 nan 0.000 0.447 460 L N -0.033 120.937 121.223 -0.421 0.000 1.990 460 L HA -0.263 4.232 4.340 0.258 0.000 0.213 460 L C 2.446 179.161 176.870 -0.258 0.000 1.072 460 L CA 2.117 56.759 54.840 -0.331 0.000 0.755 460 L CB -0.962 40.859 42.059 -0.397 0.000 0.889 460 L HN 0.447 nan 8.230 nan 0.000 0.432 461 N N 0.321 118.878 118.700 -0.238 0.000 2.094 461 N HA -0.142 4.753 4.740 0.258 0.000 0.191 461 N C 1.468 176.912 175.510 -0.110 0.000 1.023 461 N CA 1.507 54.470 53.050 -0.145 0.000 0.857 461 N CB -0.412 38.011 38.487 -0.107 0.000 1.013 461 N HN 0.393 nan 8.380 nan 0.000 0.426 462 G N 1.101 109.795 108.800 -0.177 0.000 3.324 462 G HA2 0.293 4.408 3.960 0.258 0.000 0.232 462 G HA3 0.293 4.408 3.960 0.258 0.000 0.232 462 G C 0.152 175.017 174.900 -0.057 0.000 1.213 462 G CA 0.252 45.289 45.100 -0.105 0.000 1.637 462 G HN 0.101 nan 8.290 nan 0.000 0.572 463 L N -2.304 118.899 121.223 -0.033 0.000 2.828 463 L HA 0.676 5.171 4.340 0.258 0.000 0.264 463 L C 0.878 177.755 176.870 0.011 0.000 1.106 463 L CA -0.309 54.545 54.840 0.023 0.000 0.955 463 L CB 1.160 43.210 42.059 -0.015 0.000 1.558 463 L HN 0.500 nan 8.230 nan 0.000 0.386 464 G N 0.000 108.814 108.800 0.023 0.000 5.446 464 G HA2 0.000 4.115 3.960 0.258 0.000 0.244 464 G HA3 0.000 4.115 3.960 0.258 0.000 0.244 464 G CA 0.000 45.111 45.100 0.018 0.000 0.502 464 G HN 0.000 nan 8.290 nan 0.000 0.925