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 2uyg_1_K DATA FIRST_RESID 1 DATA SEQUENCE MVLILNGPNL NLLGRREPEV YGRTTLEELE ALCEAWGAEL GLGVVFRQTN DATA SEQUENCE YEGQLIEWVQ QAHQEGFLAI VLNPGALTHY SYALLDAIRA QPLPVVEVHL DATA SEQUENCE TNLHAREEFR RHSVTAPACR GIVSGFGPLS YKLALVYLAE TL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.454 176.300 0.256 0.000 1.140 1 M CA 0.000 55.367 55.300 0.111 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 V N 5.402 125.490 119.914 0.290 0.000 2.735 2 V HA 0.740 4.860 4.120 0.000 0.000 0.310 2 V C -1.942 174.232 176.094 0.134 0.000 1.061 2 V CA -0.597 61.845 62.300 0.236 0.000 0.913 2 V CB 2.216 34.120 31.823 0.136 0.000 1.005 2 V HN 0.863 nan 8.190 nan 0.000 0.428 3 L N 6.780 127.902 121.223 -0.169 0.000 2.296 3 L HA 0.609 4.949 4.340 0.000 0.000 0.286 3 L C -0.906 175.803 176.870 -0.268 0.000 1.023 3 L CA -0.609 53.906 54.840 -0.540 0.000 0.812 3 L CB 1.506 42.918 42.059 -1.078 0.000 1.223 3 L HN 0.673 nan 8.230 nan 0.000 0.421 4 I N 6.154 126.587 120.570 -0.229 0.000 2.382 4 I HA 0.344 4.515 4.170 0.000 0.000 0.285 4 I C -0.536 175.366 176.117 -0.359 0.000 1.007 4 I CA -0.381 60.818 61.300 -0.168 0.000 1.142 4 I CB 1.539 39.544 38.000 0.009 0.000 1.289 4 I HN 0.391 nan 8.210 nan 0.000 0.453 5 L N 6.371 127.445 121.223 -0.250 0.000 2.329 5 L HA 0.513 4.854 4.340 0.000 0.000 0.279 5 L C -0.718 176.062 176.870 -0.148 0.000 1.014 5 L CA -0.622 54.094 54.840 -0.207 0.000 0.814 5 L CB 1.792 43.820 42.059 -0.051 0.000 1.257 5 L HN 0.573 nan 8.230 nan 0.000 0.424 6 N N 0.795 119.418 118.700 -0.130 0.000 2.258 6 N HA 0.589 5.330 4.740 0.000 0.000 0.299 6 N C -0.091 175.433 175.510 0.023 0.000 1.047 6 N CA -0.449 52.565 53.050 -0.060 0.000 0.814 6 N CB 2.207 40.631 38.487 -0.104 0.000 1.413 6 N HN 0.686 nan 8.380 nan 0.000 0.478 7 G N 0.625 109.432 108.800 0.012 0.000 2.531 7 G HA2 0.436 4.396 3.960 0.000 0.000 0.281 7 G HA3 0.436 4.396 3.960 0.000 0.000 0.281 7 G C -2.518 172.398 174.900 0.027 0.000 1.382 7 G CA -1.362 43.749 45.100 0.019 0.000 1.045 7 G HN 0.300 nan 8.290 nan 0.000 0.533 8 P HA -0.019 nan 4.420 nan 0.000 0.263 8 P C -0.022 177.285 177.300 0.012 0.000 1.175 8 P CA 0.419 63.527 63.100 0.014 0.000 0.761 8 P CB 0.386 32.089 31.700 0.005 0.000 0.794 9 N N 0.082 118.782 118.700 0.000 0.000 2.961 9 N HA -0.203 4.537 4.740 0.000 0.000 0.223 9 N C 1.045 176.523 175.510 -0.053 0.000 0.866 9 N CA 1.083 54.118 53.050 -0.025 0.000 1.030 9 N CB -1.786 36.682 38.487 -0.031 0.000 1.037 9 N HN 0.369 nan 8.380 nan 0.000 0.608 10 L N 1.960 123.167 121.223 -0.026 0.000 2.265 10 L HA -0.140 4.201 4.340 0.000 0.000 0.215 10 L C 2.221 179.098 176.870 0.013 0.000 1.117 10 L CA 1.659 56.487 54.840 -0.019 0.000 0.782 10 L CB -0.506 41.575 42.059 0.038 0.000 0.914 10 L HN 0.366 nan 8.230 nan 0.000 0.441 11 N N 0.863 119.582 118.700 0.032 0.000 2.348 11 N HA -0.224 4.517 4.740 0.000 0.000 0.185 11 N C 1.370 176.884 175.510 0.008 0.000 1.019 11 N CA 1.401 54.473 53.050 0.038 0.000 0.880 11 N CB -0.533 37.985 38.487 0.052 0.000 0.965 11 N HN 0.405 nan 8.380 nan 0.000 0.437 12 L N 0.051 121.262 121.223 -0.021 0.000 2.629 12 L HA 0.201 4.541 4.340 0.000 0.000 0.230 12 L C 0.069 176.912 176.870 -0.045 0.000 1.151 12 L CA -0.506 54.317 54.840 -0.029 0.000 0.924 12 L CB -0.264 41.776 42.059 -0.032 0.000 1.137 12 L HN 0.047 nan 8.230 nan 0.000 0.457 13 L N 1.068 122.261 121.223 -0.051 0.000 2.584 13 L HA 0.131 4.471 4.340 0.000 0.000 0.272 13 L C 1.180 178.051 176.870 0.002 0.000 1.195 13 L CA 1.360 56.177 54.840 -0.038 0.000 0.920 13 L CB 0.056 42.107 42.059 -0.014 0.000 1.173 13 L HN 0.365 nan 8.230 nan 0.000 0.489 14 G N 3.538 112.354 108.800 0.027 0.000 2.699 14 G HA2 -0.182 3.778 3.960 0.000 0.000 0.198 14 G HA3 -0.182 3.778 3.960 0.000 0.000 0.198 14 G C 1.319 176.242 174.900 0.038 0.000 1.033 14 G CA -0.103 45.018 45.100 0.034 0.000 0.728 14 G HN 0.445 nan 8.290 nan 0.000 0.484 15 R N 0.791 121.309 120.500 0.030 0.000 2.237 15 R HA 0.118 4.458 4.340 0.000 0.000 0.195 15 R C 1.182 177.514 176.300 0.054 0.000 0.956 15 R CA 0.409 56.530 56.100 0.035 0.000 1.029 15 R CB 0.087 30.400 30.300 0.022 0.000 0.972 15 R HN 0.587 nan 8.270 nan 0.000 0.493 16 R N 2.053 122.592 120.500 0.066 0.000 2.609 16 R HA 0.179 4.520 4.340 0.000 0.000 0.271 16 R C -0.841 175.585 176.300 0.210 0.000 1.403 16 R CA -0.074 56.101 56.100 0.125 0.000 1.138 16 R CB 0.138 30.493 30.300 0.091 0.000 1.142 16 R HN -0.111 nan 8.270 nan 0.000 0.559 17 E N 1.103 121.384 120.200 0.135 0.000 8.976 17 E HA -0.137 4.213 4.350 0.000 0.000 0.525 17 E C -2.252 174.398 176.600 0.084 0.000 1.411 17 E CA 0.704 57.167 56.400 0.105 0.000 2.514 17 E CB -0.506 29.260 29.700 0.109 0.000 1.008 17 E HN 0.561 nan 8.360 nan 0.000 0.264 18 P HA 0.198 nan 4.420 nan 0.000 0.249 18 P C 0.564 177.885 177.300 0.035 0.000 1.177 18 P CA 0.428 63.558 63.100 0.049 0.000 0.879 18 P CB 0.461 32.181 31.700 0.034 0.000 1.083 19 E N -0.199 120.010 120.200 0.015 0.000 2.340 19 E HA 0.070 4.421 4.350 0.000 0.000 0.198 19 E C 1.915 178.481 176.600 -0.057 0.000 0.961 19 E CA 0.350 56.742 56.400 -0.012 0.000 0.905 19 E CB 0.168 29.858 29.700 -0.017 0.000 0.884 19 E HN -0.064 nan 8.360 nan 0.000 0.491 20 V N 0.234 120.098 119.914 -0.083 0.000 2.231 20 V HA -0.215 3.905 4.120 0.000 0.000 0.240 20 V C 1.843 177.717 176.094 -0.367 0.000 1.039 20 V CA 1.722 63.867 62.300 -0.258 0.000 0.998 20 V CB -0.586 31.054 31.823 -0.305 0.000 0.639 20 V HN 0.218 nan 8.190 nan 0.000 0.451 21 Y N -0.015 120.311 120.300 0.043 0.000 2.507 21 Y HA 0.503 5.053 4.550 0.000 0.000 0.263 21 Y C 1.486 177.420 175.900 0.057 0.000 1.093 21 Y CA 0.617 58.751 58.100 0.057 0.000 1.285 21 Y CB 0.195 38.694 38.460 0.066 0.000 1.115 21 Y HN 0.454 nan 8.280 nan 0.000 0.533 22 G N 1.367 110.260 108.800 0.156 0.000 2.568 22 G HA2 -0.246 3.714 3.960 0.000 0.000 0.222 22 G HA3 -0.246 3.714 3.960 0.000 0.000 0.222 22 G C 0.624 175.590 174.900 0.110 0.000 1.321 22 G CA -0.042 45.125 45.100 0.111 0.000 0.893 22 G HN 0.313 nan 8.290 nan 0.000 0.569 23 R N -0.511 120.040 120.500 0.083 0.000 2.446 23 R HA 0.245 4.586 4.340 0.000 0.000 0.254 23 R C 1.157 177.486 176.300 0.048 0.000 0.918 23 R CA 1.054 57.191 56.100 0.062 0.000 1.069 23 R CB -0.209 30.118 30.300 0.045 0.000 1.194 23 R HN 1.185 nan 8.270 nan 0.000 0.534 24 T N 2.201 116.788 114.554 0.055 0.000 2.870 24 T HA 0.121 4.471 4.350 0.000 0.000 0.300 24 T C 0.467 175.175 174.700 0.012 0.000 0.989 24 T CA 0.056 62.173 62.100 0.028 0.000 1.139 24 T CB 1.094 69.980 68.868 0.030 0.000 0.920 24 T HN 0.384 nan 8.240 nan 0.000 0.537 25 T N 3.189 117.731 114.554 -0.021 0.000 2.847 25 T HA 0.342 4.692 4.350 0.000 0.000 0.279 25 T C 1.319 175.984 174.700 -0.059 0.000 0.984 25 T CA -0.941 61.141 62.100 -0.030 0.000 0.988 25 T CB 0.919 69.764 68.868 -0.039 0.000 1.040 25 T HN 0.482 nan 8.240 nan 0.000 0.528 26 L N 0.694 121.894 121.223 -0.039 0.000 2.056 26 L HA 0.000 4.341 4.340 0.000 0.000 0.207 26 L C 2.741 179.510 176.870 -0.168 0.000 1.078 26 L CA 1.706 56.525 54.840 -0.034 0.000 0.749 26 L CB -0.938 41.160 42.059 0.064 0.000 0.901 26 L HN 0.776 nan 8.230 nan 0.000 0.433 27 E N -0.086 120.034 120.200 -0.134 0.000 2.035 27 E HA -0.329 4.021 4.350 0.000 0.000 0.204 27 E C 2.024 178.475 176.600 -0.249 0.000 1.025 27 E CA 2.207 58.500 56.400 -0.179 0.000 0.835 27 E CB -0.395 29.241 29.700 -0.107 0.000 0.764 27 E HN 0.645 nan 8.360 nan 0.000 0.457 28 E N 0.710 120.795 120.200 -0.191 0.000 2.204 28 E HA -0.112 4.238 4.350 0.000 0.000 0.195 28 E C 2.195 178.620 176.600 -0.292 0.000 0.990 28 E CA 0.335 56.612 56.400 -0.204 0.000 0.821 28 E CB -0.061 29.561 29.700 -0.131 0.000 0.750 28 E HN 0.188 nan 8.360 nan 0.000 0.477 29 L N 1.137 122.168 121.223 -0.319 0.000 2.109 29 L HA -0.164 4.176 4.340 0.000 0.000 0.207 29 L C 2.310 178.775 176.870 -0.676 0.000 1.086 29 L CA 1.395 55.996 54.840 -0.399 0.000 0.760 29 L CB -0.197 41.693 42.059 -0.282 0.000 0.910 29 L HN 0.181 nan 8.230 nan 0.000 0.437 30 E N 0.002 119.589 120.200 -1.022 0.000 2.107 30 E HA -0.169 4.182 4.350 0.000 0.000 0.191 30 E C 2.044 178.273 176.600 -0.619 0.000 0.982 30 E CA 0.954 56.579 56.400 -1.292 0.000 0.809 30 E CB -0.348 28.388 29.700 -1.606 0.000 0.756 30 E HN 0.476 nan 8.360 nan 0.000 0.459 31 A N 1.981 124.512 122.820 -0.482 0.000 1.841 31 A HA -0.186 4.134 4.320 0.000 0.000 0.216 31 A C 2.237 179.562 177.584 -0.431 0.000 1.199 31 A CA 1.432 53.256 52.037 -0.355 0.000 0.621 31 A CB -0.808 18.024 19.000 -0.279 0.000 0.835 31 A HN 0.223 nan 8.150 nan 0.000 0.445 32 L N 0.020 120.914 121.223 -0.549 0.000 2.010 32 L HA -0.279 4.061 4.340 0.000 0.000 0.219 32 L C 2.765 179.036 176.870 -0.999 0.000 1.077 32 L CA 2.103 56.394 54.840 -0.915 0.000 0.773 32 L CB -1.447 40.026 42.059 -0.977 0.000 0.892 32 L HN 0.592 nan 8.230 nan 0.000 0.436 33 C N -0.630 118.335 119.300 -0.558 0.000 2.432 33 C HA -0.091 4.369 4.460 0.000 0.000 0.282 33 C C 2.628 177.578 174.990 -0.067 0.000 1.388 33 C CA 0.550 59.495 59.018 -0.123 0.000 1.777 33 C CB -1.003 26.811 27.740 0.123 0.000 1.882 33 C HN 0.651 nan 8.230 nan 0.000 0.520 34 E N 2.172 122.270 120.200 -0.169 0.000 2.107 34 E HA -0.145 4.206 4.350 0.000 0.000 0.191 34 E C 2.151 178.700 176.600 -0.084 0.000 0.982 34 E CA 1.594 57.940 56.400 -0.090 0.000 0.809 34 E CB -0.265 29.365 29.700 -0.116 0.000 0.756 34 E HN 0.545 nan 8.360 nan 0.000 0.459 35 A N 1.303 124.010 122.820 -0.187 0.000 1.873 35 A HA -0.134 4.186 4.320 0.000 0.000 0.215 35 A C 1.968 179.543 177.584 -0.015 0.000 1.186 35 A CA 1.222 53.169 52.037 -0.150 0.000 0.616 35 A CB -1.131 17.715 19.000 -0.256 0.000 0.823 35 A HN 0.470 nan 8.150 nan 0.000 0.442 36 W N -0.052 121.252 121.300 0.007 0.000 2.363 36 W HA -0.047 4.614 4.660 0.000 0.000 0.296 36 W C 2.471 179.006 176.519 0.028 0.000 1.212 36 W CA 0.624 57.982 57.345 0.021 0.000 1.260 36 W CB -1.554 27.929 29.460 0.038 0.000 1.131 36 W HN 0.420 nan 8.180 nan 0.000 0.530 37 G N 0.451 109.388 108.800 0.228 0.000 2.433 37 G HA2 -0.149 3.811 3.960 0.000 0.000 0.216 37 G HA3 -0.149 3.811 3.960 0.000 0.000 0.216 37 G C 1.818 176.778 174.900 0.100 0.000 1.186 37 G CA 2.108 47.298 45.100 0.151 0.000 0.779 37 G HN 0.241 nan 8.290 nan 0.000 0.543 38 A N 1.787 124.647 122.820 0.067 0.000 1.858 38 A HA -0.085 4.235 4.320 0.000 0.000 0.216 38 A C 2.242 179.858 177.584 0.053 0.000 1.190 38 A CA 2.192 54.254 52.037 0.043 0.000 0.617 38 A CB -0.676 18.333 19.000 0.014 0.000 0.827 38 A HN 0.604 nan 8.150 nan 0.000 0.443 39 E N 0.353 120.596 120.200 0.072 0.000 2.086 39 E HA -0.244 4.107 4.350 0.000 0.000 0.205 39 E C 1.371 178.008 176.600 0.061 0.000 1.027 39 E CA 1.770 58.213 56.400 0.072 0.000 0.830 39 E CB -0.853 28.907 29.700 0.101 0.000 0.751 39 E HN 0.744 nan 8.360 nan 0.000 0.456 40 L N -0.756 120.512 121.223 0.074 0.000 2.968 40 L HA 0.507 4.847 4.340 0.000 0.000 0.235 40 L C 0.873 177.768 176.870 0.042 0.000 1.323 40 L CA 0.417 55.289 54.840 0.053 0.000 1.159 40 L CB 0.259 42.352 42.059 0.056 0.000 1.523 40 L HN 0.252 nan 8.230 nan 0.000 0.468 41 G N 0.546 109.368 108.800 0.037 0.000 2.296 41 G HA2 -0.297 3.663 3.960 0.000 0.000 0.282 41 G HA3 -0.297 3.663 3.960 0.000 0.000 0.282 41 G C -0.176 174.743 174.900 0.032 0.000 1.014 41 G CA 0.732 45.849 45.100 0.028 0.000 0.812 41 G HN 0.409 nan 8.290 nan 0.000 0.508 42 L N 1.042 122.294 121.223 0.049 0.000 2.287 42 L HA 0.702 5.043 4.340 0.000 0.000 0.287 42 L C 1.009 177.919 176.870 0.067 0.000 1.022 42 L CA -0.318 54.558 54.840 0.060 0.000 0.814 42 L CB 1.243 43.349 42.059 0.079 0.000 1.217 42 L HN 0.226 nan 8.230 nan 0.000 0.420 43 G N 3.510 112.348 108.800 0.063 0.000 2.432 43 G HA2 0.525 4.485 3.960 0.000 0.000 0.257 43 G HA3 0.525 4.485 3.960 0.000 0.000 0.257 43 G C -0.788 174.179 174.900 0.113 0.000 1.238 43 G CA -0.085 45.056 45.100 0.069 0.000 0.838 43 G HN 0.734 nan 8.290 nan 0.000 0.547 44 V N 0.285 120.268 119.914 0.116 0.000 2.841 44 V HA 0.821 4.941 4.120 0.000 0.000 0.310 44 V C -0.717 175.465 176.094 0.146 0.000 1.090 44 V CA -1.045 61.343 62.300 0.147 0.000 0.930 44 V CB 1.361 33.268 31.823 0.141 0.000 1.014 44 V HN 0.985 nan 8.190 nan 0.000 0.425 45 V N 5.186 125.191 119.914 0.152 0.000 2.769 45 V HA 0.858 4.978 4.120 0.000 0.000 0.312 45 V C -1.609 174.506 176.094 0.034 0.000 1.061 45 V CA -0.776 61.581 62.300 0.096 0.000 0.931 45 V CB 2.072 33.970 31.823 0.124 0.000 1.010 45 V HN 1.112 nan 8.190 nan 0.000 0.433 46 F N 6.380 126.244 119.950 -0.142 0.000 2.579 46 F HA 0.768 5.295 4.527 0.000 0.000 0.325 46 F C -0.188 175.492 175.800 -0.201 0.000 1.162 46 F CA -0.406 57.507 58.000 -0.144 0.000 0.946 46 F CB 1.186 40.126 39.000 -0.100 0.000 1.211 46 F HN 0.552 nan 8.300 nan 0.000 0.447 47 R N 4.265 124.442 120.500 -0.539 0.000 2.808 47 R HA 0.573 4.913 4.340 0.000 0.000 0.272 47 R C -1.657 174.431 176.300 -0.354 0.000 0.995 47 R CA -1.231 54.567 56.100 -0.504 0.000 0.917 47 R CB 2.590 32.196 30.300 -1.157 0.000 1.217 47 R HN 0.536 nan 8.270 nan 0.000 0.471 48 Q N 1.299 121.102 119.800 0.005 0.000 2.320 48 Q HA 0.351 4.692 4.340 0.000 0.000 0.272 48 Q C -1.822 174.378 176.000 0.334 0.000 1.023 48 Q CA -0.220 55.671 55.803 0.148 0.000 0.855 48 Q CB 3.056 31.848 28.738 0.091 0.000 1.367 48 Q HN 0.740 nan 8.270 nan 0.000 0.406 49 T N 1.649 116.371 114.554 0.279 0.000 2.868 49 T HA 0.475 4.825 4.350 0.000 0.000 0.306 49 T C -0.286 174.484 174.700 0.117 0.000 1.224 49 T CA -0.364 61.852 62.100 0.193 0.000 1.012 49 T CB 1.073 69.958 68.868 0.029 0.000 1.221 49 T HN 0.581 nan 8.240 nan 0.000 0.499 50 N N 1.090 119.871 118.700 0.134 0.000 2.280 50 N HA 0.156 4.897 4.740 0.000 0.000 0.192 50 N C -1.031 174.406 175.510 -0.121 0.000 1.109 50 N CA 0.322 53.368 53.050 -0.007 0.000 0.855 50 N CB 0.279 38.724 38.487 -0.070 0.000 0.974 50 N HN 0.552 nan 8.380 nan 0.000 0.482 51 Y N 0.599 120.852 120.300 -0.079 0.000 2.328 51 Y HA 0.155 4.705 4.550 0.000 0.000 0.336 51 Y C 1.494 177.316 175.900 -0.129 0.000 0.960 51 Y CA -0.810 57.232 58.100 -0.097 0.000 1.134 51 Y CB 1.902 40.283 38.460 -0.131 0.000 1.166 51 Y HN -0.058 nan 8.280 nan 0.000 0.464 52 E N 2.631 122.841 120.200 0.018 0.000 2.070 52 E HA -0.208 4.142 4.350 0.000 0.000 0.197 52 E C 2.029 178.599 176.600 -0.050 0.000 1.004 52 E CA 1.810 58.187 56.400 -0.038 0.000 0.805 52 E CB -0.156 29.518 29.700 -0.044 0.000 0.744 52 E HN 1.032 nan 8.360 nan 0.000 0.451 53 G N 0.126 108.914 108.800 -0.020 0.000 2.443 53 G HA2 -0.305 3.656 3.960 0.000 0.000 0.219 53 G HA3 -0.305 3.656 3.960 0.000 0.000 0.219 53 G C 1.502 176.298 174.900 -0.175 0.000 1.131 53 G CA 0.826 45.885 45.100 -0.068 0.000 0.775 53 G HN 0.272 nan 8.290 nan 0.000 0.547 54 Q N 0.111 119.756 119.800 -0.257 0.000 2.083 54 Q HA 0.124 4.464 4.340 0.000 0.000 0.198 54 Q C 2.397 178.004 176.000 -0.653 0.000 0.969 54 Q CA 0.846 56.303 55.803 -0.577 0.000 0.838 54 Q CB -0.497 27.818 28.738 -0.705 0.000 0.900 54 Q HN 0.429 nan 8.270 nan 0.000 0.436 55 L N -0.191 120.823 121.223 -0.348 0.000 2.012 55 L HA -0.209 4.132 4.340 0.000 0.000 0.210 55 L C 2.271 179.101 176.870 -0.066 0.000 1.073 55 L CA 1.343 56.109 54.840 -0.122 0.000 0.748 55 L CB -0.342 41.689 42.059 -0.046 0.000 0.891 55 L HN 0.366 nan 8.230 nan 0.000 0.431 56 I N -0.423 120.091 120.570 -0.094 0.000 2.163 56 I HA -0.336 3.834 4.170 0.000 0.000 0.243 56 I C 2.469 178.568 176.117 -0.030 0.000 1.085 56 I CA 1.434 62.706 61.300 -0.048 0.000 1.347 56 I CB -0.265 37.705 38.000 -0.051 0.000 1.044 56 I HN 0.315 nan 8.210 nan 0.000 0.408 57 E N -0.182 119.961 120.200 -0.096 0.000 2.110 57 E HA -0.232 4.118 4.350 0.000 0.000 0.193 57 E C 2.081 178.721 176.600 0.067 0.000 0.988 57 E CA 1.262 57.629 56.400 -0.055 0.000 0.804 57 E CB -0.163 29.453 29.700 -0.140 0.000 0.745 57 E HN 0.546 nan 8.360 nan 0.000 0.458 58 W N 0.612 121.896 121.300 -0.027 0.000 2.388 58 W HA -0.106 4.554 4.660 0.000 0.000 0.294 58 W C 2.412 178.903 176.519 -0.045 0.000 1.212 58 W CA 1.009 58.327 57.345 -0.046 0.000 1.271 58 W CB -1.067 28.346 29.460 -0.078 0.000 1.126 58 W HN 0.025 nan 8.180 nan 0.000 0.535 59 V N -0.094 119.929 119.914 0.181 0.000 2.667 59 V HA -0.198 3.923 4.120 0.000 0.000 0.252 59 V C 1.840 178.003 176.094 0.115 0.000 1.065 59 V CA 1.869 64.233 62.300 0.106 0.000 1.083 59 V CB -0.397 31.460 31.823 0.058 0.000 0.692 59 V HN 0.154 nan 8.190 nan 0.000 0.468 60 Q N -0.247 119.619 119.800 0.110 0.000 2.172 60 Q HA -0.149 4.192 4.340 0.000 0.000 0.200 60 Q C 2.176 178.272 176.000 0.160 0.000 0.964 60 Q CA 1.887 57.763 55.803 0.122 0.000 0.855 60 Q CB -0.016 28.771 28.738 0.082 0.000 0.918 60 Q HN 0.683 nan 8.270 nan 0.000 0.444 61 Q N -1.123 118.757 119.800 0.134 0.000 2.319 61 Q HA 0.180 4.520 4.340 0.000 0.000 0.202 61 Q C 1.386 177.443 176.000 0.095 0.000 0.896 61 Q CA 0.282 56.138 55.803 0.088 0.000 0.942 61 Q CB 0.464 29.268 28.738 0.111 0.000 1.083 61 Q HN 0.336 nan 8.270 nan 0.000 0.510 62 A N -0.019 122.899 122.820 0.164 0.000 1.898 62 A HA -0.230 4.091 4.320 0.000 0.000 0.216 62 A C 1.701 179.468 177.584 0.306 0.000 1.181 62 A CA 1.820 54.007 52.037 0.251 0.000 0.620 62 A CB -0.820 18.251 19.000 0.119 0.000 0.819 62 A HN 0.714 nan 8.150 nan 0.000 0.442 63 H N -1.091 118.081 119.070 0.169 0.000 2.387 63 H HA -0.074 4.482 4.556 0.000 0.000 0.299 63 H C 1.883 177.265 175.328 0.090 0.000 1.090 63 H CA 1.515 57.638 56.048 0.125 0.000 1.332 63 H CB -0.453 29.358 29.762 0.082 0.000 1.386 63 H HN 0.528 nan 8.280 nan 0.000 0.516 64 Q N 0.556 119.979 119.800 -0.628 0.000 2.096 64 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 64 Q C 1.764 177.682 176.000 -0.137 0.000 0.982 64 Q CA 1.827 57.394 55.803 -0.393 0.000 0.850 64 Q CB -0.088 28.456 28.738 -0.323 0.000 0.901 64 Q HN 0.724 nan 8.270 nan 0.000 0.422 65 E N -0.796 119.378 120.200 -0.043 0.000 2.511 65 E HA 0.019 4.369 4.350 0.000 0.000 0.196 65 E C 0.663 177.133 176.600 -0.217 0.000 1.066 65 E CA 0.292 56.663 56.400 -0.048 0.000 0.871 65 E CB 0.163 29.948 29.700 0.141 0.000 0.863 65 E HN 0.537 nan 8.360 nan 0.000 0.520 66 G N 0.677 109.400 108.800 -0.128 0.000 2.136 66 G HA2 -0.290 3.670 3.960 0.000 0.000 0.242 66 G HA3 -0.290 3.670 3.960 0.000 0.000 0.242 66 G C -0.038 174.749 174.900 -0.188 0.000 0.989 66 G CA -0.219 44.793 45.100 -0.148 0.000 0.682 66 G HN 0.182 nan 8.290 nan 0.000 0.522 67 F N -1.009 118.954 119.950 0.022 0.000 2.450 67 F HA 0.526 5.053 4.527 0.000 0.000 0.339 67 F C 1.610 177.438 175.800 0.047 0.000 1.146 67 F CA 0.064 58.081 58.000 0.027 0.000 1.267 67 F CB 0.958 39.970 39.000 0.020 0.000 1.178 67 F HN -0.007 nan 8.300 nan 0.000 0.585 68 L N 1.311 122.669 121.223 0.224 0.000 2.463 68 L HA 0.510 4.850 4.340 0.000 0.000 0.219 68 L C 0.308 177.257 176.870 0.132 0.000 1.088 68 L CA 0.467 55.388 54.840 0.136 0.000 0.849 68 L CB 0.083 42.195 42.059 0.087 0.000 1.012 68 L HN 0.680 nan 8.230 nan 0.000 0.468 69 A N -0.380 122.532 122.820 0.154 0.000 2.605 69 A HA 0.617 4.937 4.320 0.000 0.000 0.294 69 A C -1.439 176.189 177.584 0.073 0.000 1.062 69 A CA -0.550 51.551 52.037 0.107 0.000 0.682 69 A CB 0.900 19.958 19.000 0.098 0.000 1.278 69 A HN 0.041 nan 8.150 nan 0.000 0.410 70 I N 0.930 121.524 120.570 0.040 0.000 2.530 70 I HA 0.573 4.743 4.170 0.000 0.000 0.297 70 I C -0.714 175.404 176.117 0.001 0.000 1.011 70 I CA -1.195 60.098 61.300 -0.011 0.000 1.107 70 I CB 2.066 40.048 38.000 -0.030 0.000 1.285 70 I HN 0.329 nan 8.210 nan 0.000 0.436 71 V N 6.129 126.034 119.914 -0.015 0.000 2.459 71 V HA 0.489 4.609 4.120 0.000 0.000 0.295 71 V C -0.607 175.447 176.094 -0.068 0.000 1.029 71 V CA -0.631 61.655 62.300 -0.023 0.000 0.874 71 V CB 1.922 33.766 31.823 0.034 0.000 0.985 71 V HN 0.448 nan 8.190 nan 0.000 0.438 72 L N 4.705 125.862 121.223 -0.110 0.000 2.491 72 L HA 0.593 4.933 4.340 0.000 0.000 0.267 72 L C -0.724 176.025 176.870 -0.201 0.000 0.971 72 L CA -0.191 54.575 54.840 -0.123 0.000 0.857 72 L CB 1.750 43.753 42.059 -0.094 0.000 1.226 72 L HN 0.618 nan 8.230 nan 0.000 0.408 73 N N 6.463 125.052 118.700 -0.185 0.000 2.589 73 N HA 0.464 5.204 4.740 0.000 0.000 0.232 73 N C -2.145 173.259 175.510 -0.178 0.000 1.015 73 N CA -2.237 50.661 53.050 -0.254 0.000 0.931 73 N CB 1.576 39.988 38.487 -0.123 0.000 1.150 73 N HN 0.366 nan 8.380 nan 0.000 0.512 74 P HA 0.104 nan 4.420 nan 0.000 0.242 74 P C 0.777 178.036 177.300 -0.070 0.000 1.197 74 P CA 0.389 63.410 63.100 -0.132 0.000 0.765 74 P CB -0.140 31.467 31.700 -0.156 0.000 0.936 75 G N 0.871 109.643 108.800 -0.046 0.000 2.574 75 G HA2 -0.321 3.639 3.960 0.000 0.000 0.282 75 G HA3 -0.321 3.639 3.960 0.000 0.000 0.282 75 G C 1.220 176.210 174.900 0.150 0.000 1.257 75 G CA 0.279 45.416 45.100 0.061 0.000 0.956 75 G HN 0.333 nan 8.290 nan 0.000 0.560 76 A N -0.783 122.184 122.820 0.245 0.000 2.186 76 A HA 0.166 4.486 4.320 0.000 0.000 0.219 76 A C 2.534 180.384 177.584 0.443 0.000 1.159 76 A CA 2.090 54.400 52.037 0.454 0.000 0.680 76 A CB -0.379 18.857 19.000 0.394 0.000 0.787 76 A HN 0.922 nan 8.150 nan 0.000 0.467 77 L N -0.390 120.876 121.223 0.072 0.000 2.376 77 L HA -0.108 4.232 4.340 0.000 0.000 0.219 77 L C 2.825 179.540 176.870 -0.258 0.000 1.133 77 L CA 1.447 56.106 54.840 -0.301 0.000 0.816 77 L CB -0.807 41.074 42.059 -0.297 0.000 0.933 77 L HN 0.636 nan 8.230 nan 0.000 0.449 78 T N -3.004 111.460 114.554 -0.150 0.000 2.977 78 T HA -0.201 4.149 4.350 0.000 0.000 0.271 78 T C 1.529 176.053 174.700 -0.292 0.000 1.105 78 T CA 1.077 63.019 62.100 -0.263 0.000 1.116 78 T CB -0.340 68.377 68.868 -0.251 0.000 0.878 78 T HN 0.473 nan 8.240 nan 0.000 0.509 79 H N -0.736 118.364 119.070 0.049 0.000 2.622 79 H HA 0.209 4.766 4.556 0.000 0.000 0.269 79 H C 0.910 176.357 175.328 0.198 0.000 0.977 79 H CA 0.816 56.963 56.048 0.166 0.000 1.179 79 H CB 0.269 30.308 29.762 0.461 0.000 1.458 79 H HN 0.813 nan 8.280 nan 0.000 0.531 80 Y N -1.929 118.372 120.300 0.003 0.000 2.710 80 Y HA 0.352 4.902 4.550 0.000 0.000 0.278 80 Y C 0.402 176.153 175.900 -0.249 0.000 1.014 80 Y CA -0.476 57.550 58.100 -0.122 0.000 1.227 80 Y CB 0.270 38.744 38.460 0.024 0.000 1.408 80 Y HN -0.097 nan 8.280 nan 0.000 0.580 81 S N 1.242 116.611 115.700 -0.552 0.000 2.835 81 S HA 0.267 4.738 4.470 0.000 0.000 0.286 81 S C 0.082 174.528 174.600 -0.257 0.000 1.194 81 S CA -0.530 57.431 58.200 -0.399 0.000 1.031 81 S CB -0.532 62.405 63.200 -0.440 0.000 1.216 81 S HN 0.464 nan 8.310 nan 0.000 0.502 82 Y N 2.776 123.048 120.300 -0.047 0.000 2.439 82 Y HA -0.009 4.542 4.550 0.001 0.000 0.292 82 Y C 2.458 178.340 175.900 -0.030 0.000 1.130 82 Y CA 0.771 58.853 58.100 -0.029 0.000 1.254 82 Y CB -0.131 38.329 38.460 0.000 0.000 1.000 82 Y HN 0.796 nan 8.280 nan 0.000 0.554 83 A N 0.275 123.154 122.820 0.099 0.000 1.877 83 A HA -0.177 4.143 4.320 0.000 0.000 0.216 83 A C 2.194 179.781 177.584 0.006 0.000 1.186 83 A CA 1.285 53.348 52.037 0.043 0.000 0.620 83 A CB -0.944 18.068 19.000 0.020 0.000 0.822 83 A HN 0.493 nan 8.150 nan 0.000 0.443 84 L N -0.484 120.716 121.223 -0.039 0.000 2.131 84 L HA -0.140 4.201 4.340 0.000 0.000 0.210 84 L C 2.502 179.353 176.870 -0.031 0.000 1.092 84 L CA 1.301 56.110 54.840 -0.053 0.000 0.759 84 L CB -0.284 41.713 42.059 -0.102 0.000 0.903 84 L HN 0.526 nan 8.230 nan 0.000 0.435 85 L N -0.308 120.906 121.223 -0.016 0.000 1.989 85 L HA -0.290 4.050 4.340 0.000 0.000 0.211 85 L C 2.028 178.914 176.870 0.028 0.000 1.071 85 L CA 2.012 56.861 54.840 0.014 0.000 0.749 85 L CB -0.434 41.678 42.059 0.087 0.000 0.890 85 L HN 0.316 nan 8.230 nan 0.000 0.431 86 D N -0.123 120.302 120.400 0.043 0.000 2.219 86 D HA -0.090 4.550 4.640 0.000 0.000 0.205 86 D C 2.135 178.449 176.300 0.024 0.000 0.970 86 D CA 1.160 55.181 54.000 0.035 0.000 0.851 86 D CB 0.105 40.928 40.800 0.039 0.000 0.943 86 D HN 0.448 nan 8.370 nan 0.000 0.488 87 A N 1.017 123.848 122.820 0.018 0.000 1.873 87 A HA -0.135 4.186 4.320 0.000 0.000 0.215 87 A C 2.273 179.870 177.584 0.022 0.000 1.186 87 A CA 1.264 53.314 52.037 0.020 0.000 0.616 87 A CB -0.796 18.212 19.000 0.012 0.000 0.823 87 A HN 0.355 nan 8.150 nan 0.000 0.442 88 I N -1.921 118.657 120.570 0.013 0.000 2.335 88 I HA -0.212 3.958 4.170 0.000 0.000 0.251 88 I C 2.069 178.194 176.117 0.014 0.000 1.129 88 I CA 1.640 62.947 61.300 0.012 0.000 1.402 88 I CB -0.124 37.876 38.000 -0.000 0.000 1.069 88 I HN 0.090 nan 8.210 nan 0.000 0.424 89 R N 1.071 121.580 120.500 0.014 0.000 2.200 89 R HA 0.170 4.510 4.340 0.000 0.000 0.208 89 R C 2.191 178.496 176.300 0.008 0.000 1.033 89 R CA 1.039 57.146 56.100 0.011 0.000 1.000 89 R CB -0.457 29.851 30.300 0.014 0.000 0.906 89 R HN 0.557 nan 8.270 nan 0.000 0.462 90 A N 1.282 124.111 122.820 0.014 0.000 2.119 90 A HA -0.087 4.233 4.320 0.000 0.000 0.216 90 A C 0.763 178.350 177.584 0.006 0.000 1.152 90 A CA 0.491 52.536 52.037 0.014 0.000 0.708 90 A CB 0.010 19.026 19.000 0.027 0.000 0.805 90 A HN 0.302 nan 8.150 nan 0.000 0.460 91 Q N -1.541 118.261 119.800 0.004 0.000 2.399 91 Q HA 0.607 4.947 4.340 0.000 0.000 0.276 91 Q C -2.601 173.362 176.000 -0.062 0.000 1.098 91 Q CA -1.809 53.980 55.803 -0.025 0.000 0.827 91 Q CB 1.104 29.887 28.738 0.075 0.000 1.386 91 Q HN 0.033 nan 8.270 nan 0.000 0.443 92 P HA 0.167 nan 4.420 nan 0.000 0.261 92 P C -0.471 176.811 177.300 -0.030 0.000 1.268 92 P CA 0.101 63.142 63.100 -0.099 0.000 0.833 92 P CB 0.530 32.129 31.700 -0.169 0.000 1.231 93 L N 2.594 123.824 121.223 0.011 0.000 2.397 93 L HA 0.291 4.631 4.340 0.000 0.000 0.271 93 L C -1.874 175.024 176.870 0.046 0.000 1.148 93 L CA -2.228 52.642 54.840 0.051 0.000 0.825 93 L CB -0.353 41.763 42.059 0.094 0.000 1.117 93 L HN -0.143 nan 8.230 nan 0.000 0.456 94 P HA 0.061 nan 4.420 nan 0.000 0.265 94 P C -0.825 176.511 177.300 0.061 0.000 1.193 94 P CA -0.004 63.136 63.100 0.066 0.000 0.765 94 P CB 0.925 32.686 31.700 0.103 0.000 0.823 95 V N 4.188 124.126 119.914 0.040 0.000 2.540 95 V HA 0.288 4.408 4.120 0.000 0.000 0.302 95 V C 0.220 176.317 176.094 0.004 0.000 1.035 95 V CA -0.783 61.528 62.300 0.019 0.000 0.873 95 V CB 2.360 34.183 31.823 -0.000 0.000 0.992 95 V HN 0.241 nan 8.190 nan 0.000 0.428 96 V N 3.661 123.574 119.914 -0.002 0.000 2.398 96 V HA 0.412 4.532 4.120 0.000 0.000 0.286 96 V C 0.103 176.161 176.094 -0.059 0.000 1.026 96 V CA -0.543 61.738 62.300 -0.032 0.000 0.868 96 V CB 1.660 33.478 31.823 -0.008 0.000 0.982 96 V HN 0.972 nan 8.190 nan 0.000 0.443 97 E N 3.254 123.417 120.200 -0.061 0.000 2.313 97 E HA 0.653 5.003 4.350 0.000 0.000 0.272 97 E C -1.502 175.056 176.600 -0.070 0.000 1.038 97 E CA -0.322 56.032 56.400 -0.077 0.000 0.863 97 E CB 1.888 31.580 29.700 -0.012 0.000 1.060 97 E HN 0.454 nan 8.360 nan 0.000 0.402 98 V N 4.364 124.169 119.914 -0.182 0.000 2.888 98 V HA 0.413 4.534 4.120 0.000 0.000 0.309 98 V C -1.191 174.780 176.094 -0.204 0.000 1.114 98 V CA -0.534 61.656 62.300 -0.183 0.000 0.940 98 V CB 2.209 33.737 31.823 -0.492 0.000 1.021 98 V HN 0.784 nan 8.190 nan 0.000 0.426 99 H N 4.227 123.215 119.070 -0.136 0.000 3.016 99 H HA 0.444 5.000 4.556 0.000 0.000 0.362 99 H C -0.008 175.346 175.328 0.043 0.000 1.233 99 H CA -0.775 55.248 56.048 -0.041 0.000 1.124 99 H CB 2.513 32.256 29.762 -0.033 0.000 1.850 99 H HN 0.397 nan 8.280 nan 0.000 0.549 100 L N 0.454 121.850 121.223 0.288 0.000 2.127 100 L HA -0.004 4.336 4.340 0.000 0.000 0.203 100 L C 1.270 178.229 176.870 0.148 0.000 1.080 100 L CA 1.038 56.046 54.840 0.281 0.000 0.768 100 L CB -0.029 42.256 42.059 0.377 0.000 0.924 100 L HN 0.622 nan 8.230 nan 0.000 0.444 101 T N -2.698 111.916 114.554 0.100 0.000 2.902 101 T HA 0.188 4.539 4.350 0.000 0.000 0.280 101 T C 0.068 174.689 174.700 -0.131 0.000 0.992 101 T CA -0.786 61.282 62.100 -0.052 0.000 1.015 101 T CB 1.228 70.017 68.868 -0.132 0.000 1.044 101 T HN -0.065 nan 8.240 nan 0.000 0.520 102 N N 1.074 119.663 118.700 -0.185 0.000 2.401 102 N HA 0.123 4.863 4.740 0.000 0.000 0.255 102 N C 1.026 176.385 175.510 -0.251 0.000 1.110 102 N CA -0.524 52.389 53.050 -0.230 0.000 0.949 102 N CB -0.066 38.307 38.487 -0.189 0.000 1.110 102 N HN 0.669 nan 8.380 nan 0.000 0.490 103 L N 3.013 124.000 121.223 -0.393 0.000 2.131 103 L HA -0.142 4.198 4.340 0.000 0.000 0.210 103 L C 1.033 177.702 176.870 -0.334 0.000 1.092 103 L CA 1.076 55.670 54.840 -0.411 0.000 0.759 103 L CB -0.421 41.281 42.059 -0.595 0.000 0.903 103 L HN 0.656 nan 8.230 nan 0.000 0.435 104 H N -0.659 118.336 119.070 -0.126 0.000 2.556 104 H HA 0.172 4.728 4.556 0.000 0.000 0.268 104 H C 1.409 176.677 175.328 -0.100 0.000 0.996 104 H CA 0.365 56.352 56.048 -0.102 0.000 1.157 104 H CB 0.226 29.933 29.762 -0.092 0.000 1.355 104 H HN 0.314 nan 8.280 nan 0.000 0.597 105 A N 0.339 123.141 122.820 -0.029 0.000 2.594 105 A HA 0.326 4.646 4.320 0.000 0.000 0.287 105 A C 0.790 178.323 177.584 -0.084 0.000 1.227 105 A CA -0.367 51.640 52.037 -0.050 0.000 0.952 105 A CB 0.321 19.285 19.000 -0.060 0.000 1.161 105 A HN 0.172 nan 8.150 nan 0.000 0.524 106 R N -0.515 119.919 120.500 -0.111 0.000 3.416 106 R HA 0.481 4.821 4.340 0.000 0.000 0.236 106 R C -0.781 175.421 176.300 -0.164 0.000 1.576 106 R CA -0.981 55.034 56.100 -0.143 0.000 1.011 106 R CB 0.140 30.329 30.300 -0.185 0.000 1.670 106 R HN 0.242 nan 8.270 nan 0.000 0.519 107 E N 1.456 121.508 120.200 -0.247 0.000 2.438 107 E HA -0.111 4.239 4.350 0.000 0.000 0.261 107 E C 0.664 177.102 176.600 -0.269 0.000 1.103 107 E CA 0.300 56.556 56.400 -0.240 0.000 0.959 107 E CB 0.556 30.047 29.700 -0.349 0.000 0.958 107 E HN 0.515 nan 8.360 nan 0.000 0.447 108 E N 1.509 121.639 120.200 -0.117 0.000 2.097 108 E HA -0.268 4.082 4.350 0.000 0.000 0.196 108 E C 1.516 178.059 176.600 -0.094 0.000 1.000 108 E CA 1.742 58.101 56.400 -0.068 0.000 0.804 108 E CB -0.246 29.454 29.700 0.000 0.000 0.740 108 E HN 0.666 nan 8.360 nan 0.000 0.454 109 F N -0.066 119.831 119.950 -0.087 0.000 2.333 109 F HA 0.069 4.596 4.527 0.000 0.000 0.300 109 F C 1.857 177.610 175.800 -0.078 0.000 1.083 109 F CA 0.608 58.529 58.000 -0.132 0.000 1.395 109 F CB -0.278 38.620 39.000 -0.170 0.000 1.056 109 F HN -0.140 nan 8.300 nan 0.000 0.529 110 R N 0.738 120.789 120.500 -0.748 0.000 2.276 110 R HA 0.079 4.419 4.340 0.000 0.000 0.203 110 R C 1.912 178.311 176.300 0.164 0.000 1.017 110 R CA 0.497 56.448 56.100 -0.248 0.000 1.010 110 R CB -0.272 29.787 30.300 -0.402 0.000 0.900 110 R HN 0.406 nan 8.270 nan 0.000 0.469 111 R N 0.505 121.046 120.500 0.069 0.000 2.236 111 R HA -0.037 4.303 4.340 0.000 0.000 0.208 111 R C 0.598 177.040 176.300 0.236 0.000 1.036 111 R CA 0.510 56.692 56.100 0.137 0.000 1.001 111 R CB -0.143 30.273 30.300 0.192 0.000 0.896 111 R HN 0.260 nan 8.270 nan 0.000 0.464 112 H N -0.384 118.782 119.070 0.159 0.000 2.467 112 H HA 0.325 4.881 4.556 0.000 0.000 0.326 112 H C -1.314 174.060 175.328 0.078 0.000 1.094 112 H CA -1.044 55.084 56.048 0.133 0.000 1.253 112 H CB 1.730 31.575 29.762 0.139 0.000 1.439 112 H HN -0.210 nan 8.280 nan 0.000 0.479 113 S N 4.125 119.780 115.700 -0.075 0.000 2.566 113 S HA 0.260 4.730 4.470 0.000 0.000 0.324 113 S C 1.171 175.628 174.600 -0.238 0.000 1.081 113 S CA -0.290 57.791 58.200 -0.198 0.000 1.105 113 S CB 0.061 63.181 63.200 -0.134 0.000 0.981 113 S HN 0.636 nan 8.310 nan 0.000 0.464 114 V N 3.565 123.270 119.914 -0.348 0.000 3.217 114 V HA 0.052 4.173 4.120 0.000 0.000 0.264 114 V C 1.863 177.856 176.094 -0.168 0.000 1.135 114 V CA 1.716 63.832 62.300 -0.307 0.000 1.142 114 V CB -1.416 30.023 31.823 -0.639 0.000 0.754 114 V HN 0.912 nan 8.190 nan 0.000 0.484 115 T N -1.288 113.172 114.554 -0.157 0.000 2.896 115 T HA 0.151 4.501 4.350 0.000 0.000 0.263 115 T C 2.089 176.756 174.700 -0.056 0.000 1.050 115 T CA 1.236 63.279 62.100 -0.095 0.000 1.140 115 T CB -0.548 68.255 68.868 -0.108 0.000 0.877 115 T HN 0.750 nan 8.240 nan 0.000 0.457 116 A N 2.962 125.750 122.820 -0.054 0.000 1.978 116 A HA 0.069 4.389 4.320 0.000 0.000 0.220 116 A C 0.330 177.902 177.584 -0.019 0.000 1.170 116 A CA 1.115 53.134 52.037 -0.030 0.000 0.636 116 A CB -1.674 17.312 19.000 -0.023 0.000 0.810 116 A HN 0.461 nan 8.150 nan 0.000 0.448 117 P HA -0.100 nan 4.420 nan 0.000 0.221 117 P C 1.064 178.365 177.300 0.001 0.000 1.145 117 P CA 1.749 64.850 63.100 0.001 0.000 0.795 117 P CB 0.020 31.729 31.700 0.016 0.000 0.775 118 A N -2.600 120.219 122.820 -0.002 0.000 2.390 118 A HA 0.167 4.487 4.320 0.000 0.000 0.232 118 A C 0.682 178.263 177.584 -0.005 0.000 1.233 118 A CA -0.079 51.958 52.037 0.001 0.000 0.907 118 A CB -0.559 18.444 19.000 0.005 0.000 0.967 118 A HN 0.145 nan 8.150 nan 0.000 0.512 119 C N -0.408 118.884 119.300 -0.013 0.000 2.459 119 C HA 0.413 4.873 4.460 0.000 0.000 0.374 119 C C 1.975 176.951 174.990 -0.024 0.000 1.241 119 C CA -0.725 58.282 59.018 -0.018 0.000 2.352 119 C CB 0.918 28.641 27.740 -0.029 0.000 2.490 119 C HN 0.629 nan 8.230 nan 0.000 0.583 120 R N 1.144 121.629 120.500 -0.024 0.000 2.094 120 R HA 0.028 4.369 4.340 0.000 0.000 0.239 120 R C 0.917 177.153 176.300 -0.106 0.000 1.137 120 R CA 1.761 57.833 56.100 -0.047 0.000 0.943 120 R CB -0.809 29.464 30.300 -0.045 0.000 0.850 120 R HN 1.034 nan 8.270 nan 0.000 0.433 121 G N -2.087 106.635 108.800 -0.129 0.000 2.682 121 G HA2 0.547 4.507 3.960 0.000 0.000 0.303 121 G HA3 0.547 4.507 3.960 0.000 0.000 0.303 121 G C -1.551 173.296 174.900 -0.089 0.000 1.341 121 G CA -0.312 44.706 45.100 -0.136 0.000 0.784 121 G HN 0.202 nan 8.290 nan 0.000 0.497 122 I N -0.254 120.277 120.570 -0.064 0.000 2.656 122 I HA 0.716 4.886 4.170 0.000 0.000 0.292 122 I C -1.290 174.830 176.117 0.005 0.000 1.144 122 I CA -1.138 60.150 61.300 -0.019 0.000 1.038 122 I CB 2.217 40.212 38.000 -0.009 0.000 1.244 122 I HN 0.724 nan 8.210 nan 0.000 0.420 123 V N 5.616 125.557 119.914 0.044 0.000 2.638 123 V HA 0.955 5.075 4.120 0.000 0.000 0.306 123 V C -0.991 175.180 176.094 0.128 0.000 1.052 123 V CA 0.397 62.772 62.300 0.125 0.000 0.885 123 V CB 1.715 33.620 31.823 0.136 0.000 0.999 123 V HN 0.967 nan 8.190 nan 0.000 0.424 124 S N 3.216 118.955 115.700 0.065 0.000 2.537 124 S HA 0.876 5.346 4.470 0.000 0.000 0.270 124 S C 0.342 174.732 174.600 -0.350 0.000 1.142 124 S CA 0.149 58.308 58.200 -0.068 0.000 0.870 124 S CB 1.324 64.400 63.200 -0.208 0.000 1.112 124 S HN 2.671 nan 8.310 nan 0.000 0.466 125 G N 0.513 109.130 108.800 -0.305 0.000 2.184 125 G HA2 -0.170 3.790 3.960 0.000 0.000 0.206 125 G HA3 -0.170 3.790 3.960 0.000 0.000 0.206 125 G C 0.013 174.663 174.900 -0.416 0.000 0.995 125 G CA 0.007 44.856 45.100 -0.419 0.000 0.651 125 G HN 0.847 nan 8.290 nan 0.000 0.511 126 F N 2.031 122.004 119.950 0.038 0.000 2.645 126 F HA 0.459 4.986 4.527 0.000 0.000 0.300 126 F C 1.955 177.809 175.800 0.089 0.000 1.115 126 F CA 0.530 58.556 58.000 0.044 0.000 1.355 126 F CB 0.311 39.323 39.000 0.020 0.000 1.026 126 F HN 0.622 nan 8.300 nan 0.000 0.536 127 G N 1.809 110.743 108.800 0.222 0.000 2.581 127 G HA2 -0.326 3.634 3.960 0.000 0.000 0.291 127 G HA3 -0.326 3.634 3.960 0.000 0.000 0.291 127 G C -1.518 173.594 174.900 0.353 0.000 1.277 127 G CA -0.125 45.127 45.100 0.254 0.000 0.959 127 G HN 0.211 nan 8.290 nan 0.000 0.554 128 P HA -0.066 nan 4.420 nan 0.000 0.218 128 P C 2.110 179.712 177.300 0.503 0.000 1.146 128 P CA 1.509 64.873 63.100 0.441 0.000 0.820 128 P CB -0.119 31.808 31.700 0.379 0.000 0.778 129 L N -1.570 119.820 121.223 0.278 0.000 2.456 129 L HA -0.110 4.230 4.340 0.000 0.000 0.224 129 L C 2.260 179.140 176.870 0.017 0.000 1.148 129 L CA 0.923 55.746 54.840 -0.028 0.000 0.825 129 L CB -0.753 41.272 42.059 -0.056 0.000 0.937 129 L HN 0.000 nan 8.230 nan 0.000 0.450 130 S N -0.971 114.883 115.700 0.258 0.000 2.368 130 S HA -0.181 4.289 4.470 0.000 0.000 0.225 130 S C 1.815 176.472 174.600 0.095 0.000 1.030 130 S CA 1.264 59.590 58.200 0.210 0.000 0.999 130 S CB -0.267 63.067 63.200 0.224 0.000 0.844 130 S HN 0.373 nan 8.310 nan 0.000 0.459 131 Y N 1.734 122.122 120.300 0.146 0.000 2.200 131 Y HA -0.018 4.533 4.550 0.000 0.000 0.290 131 Y C 2.456 178.425 175.900 0.116 0.000 1.137 131 Y CA 0.924 59.136 58.100 0.186 0.000 1.163 131 Y CB -0.308 38.355 38.460 0.337 0.000 0.988 131 Y HN 0.085 nan 8.280 nan 0.000 0.518 132 K N 0.759 121.222 120.400 0.105 0.000 2.032 132 K HA -0.188 4.132 4.320 0.000 0.000 0.209 132 K C 1.886 178.378 176.600 -0.180 0.000 1.048 132 K CA 1.488 57.610 56.287 -0.274 0.000 0.927 132 K CB -0.531 31.222 32.500 -1.245 0.000 0.712 132 K HN 0.352 nan 8.250 nan 0.000 0.441 133 L N 0.247 121.362 121.223 -0.179 0.000 2.083 133 L HA -0.171 4.169 4.340 0.000 0.000 0.209 133 L C 2.651 179.505 176.870 -0.026 0.000 1.083 133 L CA 1.270 56.020 54.840 -0.149 0.000 0.752 133 L CB -0.646 41.283 42.059 -0.217 0.000 0.899 133 L HN 0.222 nan 8.230 nan 0.000 0.433 134 A N 0.209 123.038 122.820 0.015 0.000 1.930 134 A HA -0.121 4.200 4.320 0.000 0.000 0.217 134 A C 2.263 179.929 177.584 0.136 0.000 1.175 134 A CA 1.205 53.289 52.037 0.078 0.000 0.627 134 A CB -0.513 18.512 19.000 0.042 0.000 0.815 134 A HN 0.327 nan 8.150 nan 0.000 0.443 135 L N -0.662 120.633 121.223 0.119 0.000 1.994 135 L HA -0.150 4.190 4.340 0.000 0.000 0.208 135 L C 2.621 179.538 176.870 0.078 0.000 1.071 135 L CA 1.481 56.396 54.840 0.124 0.000 0.745 135 L CB -0.691 41.474 42.059 0.176 0.000 0.892 135 L HN 0.346 nan 8.230 nan 0.000 0.431 136 V N -1.102 118.835 119.914 0.038 0.000 2.568 136 V HA -0.348 3.772 4.120 0.000 0.000 0.253 136 V C 2.304 178.420 176.094 0.037 0.000 1.072 136 V CA 1.804 64.113 62.300 0.014 0.000 1.084 136 V CB -0.578 31.228 31.823 -0.029 0.000 0.676 136 V HN 0.529 nan 8.190 nan 0.000 0.469 137 Y N 0.103 120.389 120.300 -0.024 0.000 2.163 137 Y HA -0.116 4.434 4.550 0.000 0.000 0.288 137 Y C 2.206 178.108 175.900 0.003 0.000 1.136 137 Y CA 2.139 60.231 58.100 -0.014 0.000 1.147 137 Y CB -0.310 38.141 38.460 -0.016 0.000 0.987 137 Y HN 0.256 nan 8.280 nan 0.000 0.509 138 L N 0.509 121.686 121.223 -0.077 0.000 2.083 138 L HA -0.158 4.182 4.340 0.000 0.000 0.209 138 L C 2.743 179.522 176.870 -0.152 0.000 1.083 138 L CA 1.782 56.537 54.840 -0.141 0.000 0.752 138 L CB -2.135 39.953 42.059 0.047 0.000 0.899 138 L HN 0.435 nan 8.230 nan 0.000 0.433 139 A N -0.287 122.485 122.820 -0.079 0.000 1.870 139 A HA -0.323 3.997 4.320 0.000 0.000 0.219 139 A C 2.305 179.824 177.584 -0.108 0.000 1.224 139 A CA 2.212 54.212 52.037 -0.062 0.000 0.650 139 A CB -0.858 18.125 19.000 -0.027 0.000 0.836 139 A HN 0.433 nan 8.150 nan 0.000 0.454 140 E N -0.898 119.210 120.200 -0.153 0.000 2.331 140 E HA -0.064 4.286 4.350 0.000 0.000 0.199 140 E C -0.165 176.313 176.600 -0.202 0.000 1.008 140 E CA 1.111 57.416 56.400 -0.158 0.000 0.843 140 E CB -0.065 29.547 29.700 -0.147 0.000 0.761 140 E HN 0.600 nan 8.360 nan 0.000 0.507 141 T N -0.141 114.240 114.554 -0.288 0.000 2.823 141 T HA 0.696 5.046 4.350 0.000 0.000 0.279 141 T C -0.196 174.418 174.700 -0.143 0.000 0.998 141 T CA -0.009 61.925 62.100 -0.276 0.000 0.994 141 T CB 1.442 69.979 68.868 -0.552 0.000 0.960 141 T HN 0.133 nan 8.240 nan 0.000 0.448 142 L N 0.000 121.170 121.223 -0.088 0.000 2.949 142 L HA 0.000 4.340 4.340 0.000 0.000 0.249 142 L CA 0.000 nan 54.840 nan 0.000 0.813 142 L CB 0.000 nan 42.059 nan 0.000 0.961 142 L HN 0.000 nan 8.230 nan 0.000 0.502