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 1k49_1_A DATA FIRST_RESID 11 DATA SEQUENCE NFDAIPDVIQ AFKNGEFVVV LDDPSRENEA DLIIAAESVT TEQMAFMVRH DATA SEQUENCE SSGLICAPLT PERTTALDLP QMVXXXXXXX GTAYTVSVDA EHPSTTTGIS DATA SEQUENCE AHDRALACRM LAAPDAQPSH FRRPGHVFPL RAVAGGVRAR RGHTEAGVEL DATA SEQUENCE CRLAGKRPVA VISEIVDDGQ EVEGRAVRAA PGMLRGDECV AFARRWGLKV DATA SEQUENCE CTIEDMIAHV EKTEG 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.363 175.510 -0.245 0.000 1.280 11 N CA 0.000 52.939 53.050 -0.185 0.000 0.885 11 N CB 0.000 38.461 38.487 -0.043 0.000 1.341 12 F N 0.635 120.602 119.950 0.029 0.000 2.371 12 F HA 0.275 4.773 4.527 -0.049 0.000 0.329 12 F C 1.187 177.005 175.800 0.029 0.000 1.107 12 F CA -0.208 57.812 58.000 0.033 0.000 1.137 12 F CB 0.722 39.741 39.000 0.030 0.000 1.214 12 F HN 0.151 nan 8.300 nan 0.000 0.536 13 D N 1.065 121.609 120.400 0.239 0.000 2.313 13 D HA 0.348 4.960 4.640 -0.046 0.000 0.247 13 D C -0.185 176.184 176.300 0.115 0.000 1.094 13 D CA -0.115 53.967 54.000 0.137 0.000 0.925 13 D CB 1.441 42.308 40.800 0.112 0.000 1.188 13 D HN 0.554 nan 8.370 nan 0.000 0.430 14 A N 2.063 124.929 122.820 0.077 0.000 2.425 14 A HA 0.107 4.399 4.320 -0.046 0.000 0.249 14 A C 1.676 179.269 177.584 0.014 0.000 1.084 14 A CA -0.502 51.568 52.037 0.054 0.000 0.781 14 A CB 0.178 19.210 19.000 0.053 0.000 1.019 14 A HN 0.521 nan 8.150 nan 0.000 0.490 15 I N 2.406 122.960 120.570 -0.027 0.000 2.185 15 I HA -0.195 3.948 4.170 -0.046 0.000 0.246 15 I C -0.511 175.487 176.117 -0.198 0.000 1.088 15 I CA 1.907 63.114 61.300 -0.155 0.000 1.347 15 I CB -2.417 35.416 38.000 -0.279 0.000 1.041 15 I HN 0.447 nan 8.210 nan 0.000 0.415 16 P HA -0.129 nan 4.420 nan 0.000 0.216 16 P C 1.254 178.541 177.300 -0.021 0.000 1.150 16 P CA 1.482 64.546 63.100 -0.059 0.000 0.837 16 P CB -0.058 31.663 31.700 0.036 0.000 0.786 17 D N -0.989 119.411 120.400 0.001 0.000 2.149 17 D HA -0.071 4.541 4.640 -0.046 0.000 0.201 17 D C 2.011 178.330 176.300 0.032 0.000 0.972 17 D CA 0.895 54.909 54.000 0.023 0.000 0.835 17 D CB -0.450 40.371 40.800 0.034 0.000 0.966 17 D HN 0.006 nan 8.370 nan 0.000 0.476 18 V N 1.472 121.396 119.914 0.016 0.000 2.358 18 V HA -0.203 3.889 4.120 -0.046 0.000 0.246 18 V C 2.548 178.672 176.094 0.051 0.000 1.047 18 V CA 1.017 63.340 62.300 0.039 0.000 1.035 18 V CB -0.316 31.507 31.823 -0.001 0.000 0.658 18 V HN 0.148 nan 8.190 nan 0.000 0.452 19 I N -0.134 120.428 120.570 -0.013 0.000 2.163 19 I HA -0.309 3.833 4.170 -0.046 0.000 0.243 19 I C 2.666 178.840 176.117 0.095 0.000 1.085 19 I CA 1.792 63.104 61.300 0.020 0.000 1.347 19 I CB -0.387 37.580 38.000 -0.055 0.000 1.044 19 I HN 0.339 nan 8.210 nan 0.000 0.408 20 Q N 1.327 121.161 119.800 0.058 0.000 2.061 20 Q HA -0.216 4.096 4.340 -0.046 0.000 0.204 20 Q C 2.161 178.202 176.000 0.068 0.000 0.984 20 Q CA 2.460 58.297 55.803 0.057 0.000 0.846 20 Q CB -0.380 28.381 28.738 0.038 0.000 0.902 20 Q HN 0.504 nan 8.270 nan 0.000 0.421 21 A N -0.558 122.312 122.820 0.084 0.000 1.902 21 A HA -0.160 4.132 4.320 -0.046 0.000 0.217 21 A C 2.068 179.709 177.584 0.094 0.000 1.181 21 A CA 1.424 53.510 52.037 0.082 0.000 0.623 21 A CB -1.076 17.982 19.000 0.097 0.000 0.818 21 A HN 0.568 nan 8.150 nan 0.000 0.443 22 F N 0.533 120.480 119.950 -0.005 0.000 2.134 22 F HA -0.171 4.326 4.527 -0.050 0.000 0.299 22 F C 2.224 178.009 175.800 -0.026 0.000 1.097 22 F CA 2.120 60.112 58.000 -0.014 0.000 1.264 22 F CB 0.064 39.060 39.000 -0.007 0.000 1.001 22 F HN 0.172 nan 8.300 nan 0.000 0.479 23 K N 0.923 121.395 120.400 0.120 0.000 2.147 23 K HA -0.164 4.128 4.320 -0.046 0.000 0.205 23 K C 1.222 177.790 176.600 -0.053 0.000 1.049 23 K CA 1.582 57.889 56.287 0.033 0.000 0.936 23 K CB -0.642 31.897 32.500 0.065 0.000 0.722 23 K HN 0.198 nan 8.250 nan 0.000 0.446 24 N N 0.038 118.707 118.700 -0.052 0.000 2.521 24 N HA 0.047 4.759 4.740 -0.046 0.000 0.188 24 N C 0.494 175.922 175.510 -0.136 0.000 1.146 24 N CA 1.002 54.009 53.050 -0.071 0.000 0.893 24 N CB 0.348 38.812 38.487 -0.039 0.000 0.975 24 N HN 0.411 nan 8.380 nan 0.000 0.451 25 G N 0.746 109.408 108.800 -0.230 0.000 2.147 25 G HA2 -0.273 3.659 3.960 -0.046 0.000 0.244 25 G HA3 -0.273 3.659 3.960 -0.046 0.000 0.244 25 G C -0.201 174.498 174.900 -0.335 0.000 1.005 25 G CA -0.009 44.901 45.100 -0.317 0.000 0.713 25 G HN 0.424 nan 8.290 nan 0.000 0.515 26 E N -0.999 119.046 120.200 -0.259 0.000 2.280 26 E HA 0.625 4.947 4.350 -0.046 0.000 0.264 26 E C -0.028 176.465 176.600 -0.179 0.000 1.064 26 E CA -0.889 55.401 56.400 -0.184 0.000 0.900 26 E CB 0.874 30.558 29.700 -0.026 0.000 1.123 26 E HN 0.180 nan 8.360 nan 0.000 0.418 27 F N 0.794 120.742 119.950 -0.003 0.000 2.410 27 F HA 0.220 4.724 4.527 -0.038 0.000 0.334 27 F C 0.473 176.366 175.800 0.154 0.000 1.134 27 F CA -0.510 57.542 58.000 0.088 0.000 1.227 27 F CB 0.968 40.033 39.000 0.108 0.000 1.194 27 F HN 0.133 nan 8.300 nan 0.000 0.571 28 V N 0.104 120.287 119.914 0.448 0.000 2.962 28 V HA 0.715 4.807 4.120 -0.046 0.000 0.313 28 V C -1.059 175.220 176.094 0.308 0.000 1.099 28 V CA -0.993 61.510 62.300 0.338 0.000 0.971 28 V CB 1.485 33.480 31.823 0.287 0.000 1.028 28 V HN 0.431 nan 8.190 nan 0.000 0.430 29 V N 3.795 123.869 119.914 0.267 0.000 2.370 29 V HA 0.541 4.634 4.120 -0.046 0.000 0.279 29 V C -0.111 176.099 176.094 0.194 0.000 1.029 29 V CA -0.300 62.141 62.300 0.235 0.000 0.870 29 V CB 1.393 33.389 31.823 0.288 0.000 0.984 29 V HN 0.775 nan 8.190 nan 0.000 0.451 30 V N 6.667 126.679 119.914 0.163 0.000 2.444 30 V HA 0.456 4.548 4.120 -0.046 0.000 0.294 30 V C -0.431 175.780 176.094 0.194 0.000 1.022 30 V CA -0.659 61.734 62.300 0.155 0.000 0.850 30 V CB 1.668 33.587 31.823 0.160 0.000 0.992 30 V HN 0.567 nan 8.190 nan 0.000 0.426 31 L N 5.890 127.175 121.223 0.102 0.000 2.289 31 L HA 0.495 4.808 4.340 -0.046 0.000 0.285 31 L C 0.449 177.316 176.870 -0.004 0.000 1.049 31 L CA 0.094 54.991 54.840 0.095 0.000 0.804 31 L CB 1.194 43.267 42.059 0.023 0.000 1.195 31 L HN 0.832 nan 8.230 nan 0.000 0.428 32 D N 1.022 121.437 120.400 0.025 0.000 2.507 32 D HA 0.107 4.719 4.640 -0.046 0.000 0.280 32 D C -0.527 175.724 176.300 -0.081 0.000 1.219 32 D CA -0.534 53.370 54.000 -0.160 0.000 1.085 32 D CB 0.409 41.003 40.800 -0.344 0.000 1.134 32 D HN 0.419 nan 8.370 nan 0.000 0.583 33 D N -1.137 119.211 120.400 -0.088 0.000 2.302 33 D HA 0.189 4.801 4.640 -0.046 0.000 0.248 33 D C -1.532 174.757 176.300 -0.019 0.000 1.094 33 D CA -1.713 52.255 54.000 -0.053 0.000 0.897 33 D CB 1.464 42.230 40.800 -0.057 0.000 1.200 33 D HN 0.008 nan 8.370 nan 0.000 0.429 34 P HA -0.167 nan 4.420 nan 0.000 0.219 34 P C 1.122 178.425 177.300 0.004 0.000 1.146 34 P CA 0.900 64.006 63.100 0.010 0.000 0.808 34 P CB -0.030 31.681 31.700 0.018 0.000 0.779 35 S N -2.040 113.657 115.700 -0.005 0.000 2.453 35 S HA -0.066 4.376 4.470 -0.046 0.000 0.231 35 S C 1.589 176.183 174.600 -0.009 0.000 1.005 35 S CA 0.211 58.407 58.200 -0.007 0.000 0.949 35 S CB -0.387 62.806 63.200 -0.013 0.000 0.774 35 S HN 0.001 nan 8.310 nan 0.000 0.510 36 R N 0.598 121.090 120.500 -0.013 0.000 2.424 36 R HA 0.343 4.655 4.340 -0.046 0.000 0.166 36 R C 1.732 178.035 176.300 0.005 0.000 1.347 36 R CA 0.137 56.229 56.100 -0.013 0.000 1.274 36 R CB 0.118 30.396 30.300 -0.037 0.000 1.949 36 R HN 0.293 nan 8.270 nan 0.000 0.537 37 E N 1.006 121.218 120.200 0.019 0.000 2.204 37 E HA -0.233 4.089 4.350 -0.046 0.000 0.195 37 E C 0.044 176.670 176.600 0.043 0.000 0.990 37 E CA 0.828 57.254 56.400 0.042 0.000 0.821 37 E CB -0.225 29.527 29.700 0.087 0.000 0.750 37 E HN 0.569 nan 8.360 nan 0.000 0.477 38 N N 1.070 119.796 118.700 0.043 0.000 2.747 38 N HA -0.192 4.520 4.740 -0.046 0.000 0.249 38 N C -1.166 174.380 175.510 0.060 0.000 1.107 38 N CA 0.280 53.357 53.050 0.045 0.000 0.707 38 N CB -0.475 38.031 38.487 0.033 0.000 1.054 38 N HN 0.297 nan 8.380 nan 0.000 0.555 39 E N -0.097 120.160 120.200 0.096 0.000 2.263 39 E HA 0.724 5.046 4.350 -0.046 0.000 0.264 39 E C -0.600 176.060 176.600 0.099 0.000 0.923 39 E CA -0.682 55.759 56.400 0.068 0.000 0.802 39 E CB 1.774 31.492 29.700 0.030 0.000 1.228 39 E HN 0.333 nan 8.360 nan 0.000 0.417 40 A N 1.854 124.666 122.820 -0.012 0.000 2.330 40 A HA 0.541 4.834 4.320 -0.046 0.000 0.327 40 A C -1.100 176.363 177.584 -0.203 0.000 1.155 40 A CA -0.674 51.345 52.037 -0.029 0.000 0.803 40 A CB 0.886 19.882 19.000 -0.006 0.000 1.208 40 A HN 0.525 nan 8.150 nan 0.000 0.477 41 D N 0.634 120.887 120.400 -0.246 0.000 2.340 41 D HA 0.539 5.151 4.640 -0.046 0.000 0.240 41 D C -0.575 175.698 176.300 -0.045 0.000 1.001 41 D CA -0.127 53.722 54.000 -0.252 0.000 0.888 41 D CB 1.518 42.087 40.800 -0.385 0.000 1.310 41 D HN 0.427 nan 8.370 nan 0.000 0.474 42 L N 1.695 122.909 121.223 -0.015 0.000 2.305 42 L HA 0.464 4.776 4.340 -0.046 0.000 0.281 42 L C -0.286 176.731 176.870 0.245 0.000 1.085 42 L CA -0.251 54.662 54.840 0.122 0.000 0.813 42 L CB 0.493 42.546 42.059 -0.011 0.000 1.157 42 L HN 0.180 nan 8.230 nan 0.000 0.436 43 I N 5.119 125.912 120.570 0.372 0.000 2.499 43 I HA 0.500 4.642 4.170 -0.046 0.000 0.288 43 I C -0.688 175.745 176.117 0.526 0.000 1.048 43 I CA -0.438 61.093 61.300 0.384 0.000 1.062 43 I CB 2.430 40.597 38.000 0.279 0.000 1.238 43 I HN 0.531 nan 8.210 nan 0.000 0.426 44 I N 3.874 124.682 120.570 0.397 0.000 2.994 44 I HA 0.687 4.830 4.170 -0.046 0.000 0.306 44 I C -0.449 175.598 176.117 -0.117 0.000 1.195 44 I CA -0.592 60.717 61.300 0.015 0.000 1.001 44 I CB 2.221 39.995 38.000 -0.376 0.000 1.244 44 I HN 0.676 nan 8.210 nan 0.000 0.437 45 A N 3.971 126.359 122.820 -0.720 0.000 2.440 45 A HA 0.559 4.851 4.320 -0.046 0.000 0.251 45 A C 0.878 178.344 177.584 -0.196 0.000 1.089 45 A CA 0.433 52.222 52.037 -0.413 0.000 0.779 45 A CB 0.851 19.481 19.000 -0.617 0.000 1.022 45 A HN 1.011 nan 8.150 nan 0.000 0.492 46 A N 1.583 124.369 122.820 -0.056 0.000 2.016 46 A HA -0.045 4.247 4.320 -0.046 0.000 0.217 46 A C 1.802 179.352 177.584 -0.058 0.000 1.162 46 A CA 1.265 53.277 52.037 -0.042 0.000 0.662 46 A CB -0.553 18.452 19.000 0.009 0.000 0.812 46 A HN 0.987 nan 8.150 nan 0.000 0.450 47 E N -0.787 119.378 120.200 -0.058 0.000 2.130 47 E HA -0.188 4.134 4.350 -0.046 0.000 0.196 47 E C 1.357 177.916 176.600 -0.067 0.000 0.998 47 E CA 1.621 57.993 56.400 -0.046 0.000 0.806 47 E CB -0.275 29.405 29.700 -0.033 0.000 0.738 47 E HN 0.391 nan 8.360 nan 0.000 0.459 48 S N 0.382 116.018 115.700 -0.107 0.000 2.843 48 S HA 0.162 4.605 4.470 -0.046 0.000 0.249 48 S C -0.223 174.296 174.600 -0.135 0.000 1.047 48 S CA -0.491 57.644 58.200 -0.109 0.000 1.042 48 S CB 0.729 63.866 63.200 -0.105 0.000 0.936 48 S HN 0.248 nan 8.310 nan 0.000 0.531 49 V N 4.255 124.085 119.914 -0.141 0.000 2.557 49 V HA 0.316 4.408 4.120 -0.046 0.000 0.301 49 V C 0.689 176.718 176.094 -0.109 0.000 1.026 49 V CA 1.001 63.208 62.300 -0.155 0.000 1.137 49 V CB 0.501 32.247 31.823 -0.128 0.000 0.917 49 V HN 0.692 nan 8.190 nan 0.000 0.484 50 T N 2.722 117.216 114.554 -0.099 0.000 2.881 50 T HA 0.255 4.577 4.350 -0.046 0.000 0.278 50 T C 1.176 175.864 174.700 -0.021 0.000 0.982 50 T CA 0.219 62.282 62.100 -0.062 0.000 0.989 50 T CB 1.308 70.147 68.868 -0.049 0.000 1.058 50 T HN 0.695 nan 8.240 nan 0.000 0.529 51 T N 1.291 115.834 114.554 -0.018 0.000 2.684 51 T HA -0.102 4.221 4.350 -0.046 0.000 0.267 51 T C 1.746 176.482 174.700 0.060 0.000 1.036 51 T CA 1.981 64.092 62.100 0.018 0.000 1.148 51 T CB -0.463 68.432 68.868 0.045 0.000 0.863 51 T HN 0.763 nan 8.240 nan 0.000 0.436 52 E N 1.247 121.482 120.200 0.058 0.000 2.110 52 E HA -0.084 4.238 4.350 -0.046 0.000 0.193 52 E C 2.409 179.094 176.600 0.143 0.000 0.988 52 E CA 0.937 57.389 56.400 0.086 0.000 0.804 52 E CB -0.259 29.479 29.700 0.062 0.000 0.745 52 E HN 0.544 nan 8.360 nan 0.000 0.458 53 Q N -0.529 119.350 119.800 0.131 0.000 2.119 53 Q HA -0.107 4.205 4.340 -0.046 0.000 0.201 53 Q C 2.116 178.361 176.000 0.409 0.000 0.972 53 Q CA 1.269 57.230 55.803 0.265 0.000 0.847 53 Q CB -0.148 28.618 28.738 0.046 0.000 0.903 53 Q HN 0.235 nan 8.270 nan 0.000 0.433 54 M N 0.852 120.594 119.600 0.237 0.000 2.108 54 M HA -0.138 4.314 4.480 -0.046 0.000 0.261 54 M C 1.991 178.399 176.300 0.180 0.000 1.066 54 M CA 1.888 57.317 55.300 0.215 0.000 1.107 54 M CB -0.517 32.152 32.600 0.114 0.000 1.356 54 M HN 0.158 nan 8.290 nan 0.000 0.406 55 A N -0.594 122.315 122.820 0.149 0.000 1.908 55 A HA -0.212 4.080 4.320 -0.046 0.000 0.218 55 A C 2.199 179.834 177.584 0.085 0.000 1.181 55 A CA 1.981 54.076 52.037 0.097 0.000 0.627 55 A CB -1.471 17.581 19.000 0.086 0.000 0.818 55 A HN 0.680 nan 8.150 nan 0.000 0.445 56 F N -0.330 119.637 119.950 0.029 0.000 2.134 56 F HA -0.169 4.349 4.527 -0.016 0.000 0.299 56 F C 2.307 178.072 175.800 -0.058 0.000 1.097 56 F CA 2.153 60.143 58.000 -0.016 0.000 1.264 56 F CB -0.175 38.797 39.000 -0.048 0.000 1.001 56 F HN 0.250 nan 8.300 nan 0.000 0.479 57 M N -0.433 119.228 119.600 0.102 0.000 2.117 57 M HA -0.188 4.264 4.480 -0.046 0.000 0.262 57 M C 1.963 178.203 176.300 -0.100 0.000 1.065 57 M CA 1.701 56.970 55.300 -0.052 0.000 1.114 57 M CB -0.246 32.461 32.600 0.178 0.000 1.361 57 M HN 0.112 nan 8.290 nan 0.000 0.408 58 V N 0.234 120.120 119.914 -0.047 0.000 2.295 58 V HA -0.273 3.819 4.120 -0.046 0.000 0.246 58 V C 2.385 178.375 176.094 -0.173 0.000 1.049 58 V CA 2.156 64.414 62.300 -0.070 0.000 1.024 58 V CB -0.842 30.966 31.823 -0.024 0.000 0.648 58 V HN 0.510 nan 8.190 nan 0.000 0.447 59 R N -0.034 120.304 120.500 -0.270 0.000 2.105 59 R HA -0.147 4.165 4.340 -0.046 0.000 0.239 59 R C 1.841 177.751 176.300 -0.649 0.000 1.135 59 R CA 1.721 57.548 56.100 -0.455 0.000 0.967 59 R CB -0.466 29.485 30.300 -0.582 0.000 0.861 59 R HN 0.634 nan 8.270 nan 0.000 0.442 60 H N -0.749 118.052 119.070 -0.450 0.000 2.507 60 H HA 0.319 4.858 4.556 -0.029 0.000 0.294 60 H C -0.101 175.055 175.328 -0.287 0.000 1.064 60 H CA 0.539 56.348 56.048 -0.399 0.000 1.138 60 H CB 0.185 29.574 29.762 -0.621 0.000 1.515 60 H HN 0.326 nan 8.280 nan 0.000 0.547 61 S N -0.774 114.825 115.700 -0.169 0.000 2.819 61 S HA 0.143 4.585 4.470 -0.046 0.000 0.299 61 S C 1.371 175.905 174.600 -0.109 0.000 1.192 61 S CA -0.124 57.993 58.200 -0.139 0.000 0.847 61 S CB 1.390 64.520 63.200 -0.117 0.000 1.224 61 S HN 0.108 nan 8.310 nan 0.000 0.537 62 S N -0.260 115.387 115.700 -0.088 0.000 2.469 62 S HA 0.217 4.659 4.470 -0.046 0.000 0.238 62 S C 1.777 176.346 174.600 -0.051 0.000 0.998 62 S CA 1.356 59.516 58.200 -0.067 0.000 0.957 62 S CB -1.345 61.819 63.200 -0.060 0.000 0.764 62 S HN 2.506 nan 8.310 nan 0.000 0.514 63 G N 0.208 108.983 108.800 -0.041 0.000 2.205 63 G HA2 -0.260 3.672 3.960 -0.046 0.000 0.261 63 G HA3 -0.260 3.672 3.960 -0.046 0.000 0.261 63 G C -0.054 174.863 174.900 0.029 0.000 0.980 63 G CA 0.256 45.350 45.100 -0.009 0.000 0.632 63 G HN 0.785 nan 8.290 nan 0.000 0.533 64 L N 2.867 124.094 121.223 0.008 0.000 2.356 64 L HA 0.525 4.837 4.340 -0.046 0.000 0.282 64 L C 0.281 177.206 176.870 0.091 0.000 1.132 64 L CA -0.930 53.919 54.840 0.015 0.000 0.923 64 L CB -0.001 42.011 42.059 -0.078 0.000 1.278 64 L HN 0.132 nan 8.230 nan 0.000 0.436 65 I N 4.404 125.081 120.570 0.178 0.000 2.322 65 I HA 0.157 4.299 4.170 -0.046 0.000 0.292 65 I C 0.235 176.514 176.117 0.271 0.000 1.060 65 I CA -0.001 61.413 61.300 0.190 0.000 1.309 65 I CB -0.021 38.082 38.000 0.171 0.000 1.415 65 I HN 0.537 nan 8.210 nan 0.000 0.492 66 C N 4.814 124.236 119.300 0.204 0.000 2.486 66 C HA 0.863 5.295 4.460 -0.046 0.000 0.348 66 C C 0.601 175.672 174.990 0.135 0.000 1.203 66 C CA -0.565 58.579 59.018 0.210 0.000 1.911 66 C CB 1.661 29.496 27.740 0.158 0.000 2.340 66 C HN 0.848 nan 8.230 nan 0.000 0.511 67 A N 2.219 125.101 122.820 0.103 0.000 2.702 67 A HA 0.638 4.930 4.320 -0.046 0.000 0.305 67 A C -2.963 174.639 177.584 0.030 0.000 1.213 67 A CA -1.027 51.045 52.037 0.058 0.000 0.745 67 A CB 0.087 19.104 19.000 0.028 0.000 1.161 67 A HN 0.645 nan 8.150 nan 0.000 0.445 68 P HA 0.345 nan 4.420 nan 0.000 0.264 68 P C -0.341 176.967 177.300 0.013 0.000 1.193 68 P CA 0.351 63.461 63.100 0.016 0.000 0.763 68 P CB 0.605 32.322 31.700 0.028 0.000 0.810 69 L N 0.329 121.549 121.223 -0.006 0.000 2.600 69 L HA 0.757 5.069 4.340 -0.046 0.000 0.257 69 L C -0.491 176.372 176.870 -0.012 0.000 1.048 69 L CA -0.973 53.862 54.840 -0.008 0.000 0.869 69 L CB 2.027 44.073 42.059 -0.022 0.000 1.482 69 L HN 0.274 nan 8.230 nan 0.000 0.408 70 T N -2.672 111.877 114.554 -0.008 0.000 2.816 70 T HA 0.445 4.767 4.350 -0.046 0.000 0.282 70 T C -2.030 172.662 174.700 -0.013 0.000 0.993 70 T CA -1.437 60.658 62.100 -0.009 0.000 0.994 70 T CB 0.956 69.822 68.868 -0.003 0.000 1.025 70 T HN 0.575 nan 8.240 nan 0.000 0.529 71 P HA -0.105 nan 4.420 nan 0.000 0.216 71 P C 1.578 178.872 177.300 -0.009 0.000 1.150 71 P CA 0.771 63.865 63.100 -0.011 0.000 0.837 71 P CB 0.038 31.733 31.700 -0.009 0.000 0.786 72 E N 0.139 120.335 120.200 -0.006 0.000 2.110 72 E HA -0.213 4.109 4.350 -0.046 0.000 0.193 72 E C 1.934 178.531 176.600 -0.006 0.000 0.988 72 E CA 1.138 57.535 56.400 -0.004 0.000 0.804 72 E CB -0.146 29.554 29.700 -0.001 0.000 0.745 72 E HN 0.074 nan 8.360 nan 0.000 0.458 73 R N 0.078 120.572 120.500 -0.009 0.000 2.092 73 R HA -0.070 4.243 4.340 -0.046 0.000 0.231 73 R C 2.620 178.903 176.300 -0.028 0.000 1.119 73 R CA 1.679 57.770 56.100 -0.016 0.000 0.970 73 R CB -1.210 29.078 30.300 -0.020 0.000 0.864 73 R HN 0.397 nan 8.270 nan 0.000 0.440 74 T N -1.701 112.836 114.554 -0.028 0.000 2.833 74 T HA -0.090 4.232 4.350 -0.046 0.000 0.269 74 T C 1.902 176.591 174.700 -0.018 0.000 1.054 74 T CA 1.784 63.866 62.100 -0.030 0.000 1.135 74 T CB -0.361 68.494 68.868 -0.023 0.000 0.869 74 T HN 0.095 nan 8.240 nan 0.000 0.466 75 T N 1.978 116.526 114.554 -0.011 0.000 2.809 75 T HA 0.259 4.582 4.350 -0.046 0.000 0.260 75 T C 2.550 177.249 174.700 -0.002 0.000 1.039 75 T CA 0.980 63.078 62.100 -0.005 0.000 1.141 75 T CB -0.817 68.049 68.868 -0.002 0.000 0.869 75 T HN 0.562 nan 8.240 nan 0.000 0.437 76 A N 1.469 124.287 122.820 -0.003 0.000 1.940 76 A HA -0.010 4.282 4.320 -0.046 0.000 0.219 76 A C 2.076 179.664 177.584 0.007 0.000 1.176 76 A CA 1.310 53.347 52.037 0.001 0.000 0.631 76 A CB -0.792 18.210 19.000 0.002 0.000 0.814 76 A HN 0.518 nan 8.150 nan 0.000 0.446 77 L N -1.279 119.946 121.223 0.004 0.000 2.592 77 L HA 0.090 4.402 4.340 -0.046 0.000 0.227 77 L C 0.293 177.176 176.870 0.023 0.000 1.127 77 L CA 0.276 55.130 54.840 0.022 0.000 0.884 77 L CB -0.270 41.769 42.059 -0.032 0.000 1.065 77 L HN 0.352 nan 8.230 nan 0.000 0.457 78 D N 1.640 122.045 120.400 0.009 0.000 2.746 78 D HA -0.192 4.420 4.640 -0.046 0.000 0.241 78 D C -0.438 175.865 176.300 0.004 0.000 1.140 78 D CA 0.652 54.660 54.000 0.013 0.000 0.707 78 D CB -0.982 39.835 40.800 0.029 0.000 1.034 78 D HN 0.222 nan 8.370 nan 0.000 0.423 79 L N 1.453 122.666 121.223 -0.016 0.000 2.426 79 L HA 0.396 4.708 4.340 -0.046 0.000 0.255 79 L C -1.761 175.105 176.870 -0.007 0.000 1.080 79 L CA -1.556 53.267 54.840 -0.027 0.000 0.960 79 L CB 1.008 43.025 42.059 -0.070 0.000 1.326 79 L HN -0.033 nan 8.230 nan 0.000 0.441 80 P HA 0.068 nan 4.420 nan 0.000 0.274 80 P C -0.588 176.728 177.300 0.027 0.000 1.237 80 P CA -0.483 62.625 63.100 0.014 0.000 0.793 80 P CB 0.670 32.379 31.700 0.016 0.000 0.977 81 Q N 1.045 120.864 119.800 0.032 0.000 2.349 81 Q HA -0.016 4.296 4.340 -0.046 0.000 0.287 81 Q C 1.350 177.386 176.000 0.061 0.000 1.044 81 Q CA 0.414 56.248 55.803 0.053 0.000 0.918 81 Q CB 0.429 29.195 28.738 0.046 0.000 1.242 81 Q HN 0.573 nan 8.270 nan 0.000 0.405 82 M N 1.691 121.346 119.600 0.093 0.000 2.108 82 M HA -0.126 4.326 4.480 -0.046 0.000 0.261 82 M C 0.241 176.573 176.300 0.052 0.000 1.066 82 M CA 1.383 56.730 55.300 0.078 0.000 1.107 82 M CB 0.442 33.107 32.600 0.108 0.000 1.356 82 M HN 0.347 nan 8.290 nan 0.000 0.406 92 T N 1.745 116.279 114.554 -0.032 0.000 2.822 92 T HA 0.347 4.670 4.350 -0.046 0.000 0.288 92 T C 1.217 175.816 174.700 -0.169 0.000 0.991 92 T CA 0.993 62.993 62.100 -0.167 0.000 1.176 92 T CB 1.040 69.727 68.868 -0.302 0.000 0.951 92 T HN 1.278 nan 8.240 nan 0.000 0.526 93 A N 4.779 127.492 122.820 -0.178 0.000 3.074 93 A HA 0.298 4.590 4.320 -0.046 0.000 0.251 93 A C -0.022 177.516 177.584 -0.077 0.000 1.695 93 A CA -0.521 51.466 52.037 -0.083 0.000 1.343 93 A CB -0.912 18.055 19.000 -0.055 0.000 1.078 93 A HN 0.825 nan 8.150 nan 0.000 0.644 94 Y N 1.141 121.464 120.300 0.038 0.000 2.717 94 Y HA 0.166 4.683 4.550 -0.054 0.000 0.330 94 Y C 1.771 177.703 175.900 0.053 0.000 1.217 94 Y CA 1.123 59.262 58.100 0.065 0.000 1.506 94 Y CB 0.507 39.017 38.460 0.082 0.000 1.268 94 Y HN 0.582 nan 8.280 nan 0.000 0.561 95 T N -0.265 114.405 114.554 0.194 0.000 2.880 95 T HA 0.427 4.749 4.350 -0.046 0.000 0.279 95 T C -0.002 174.769 174.700 0.118 0.000 0.990 95 T CA -1.011 61.154 62.100 0.107 0.000 0.938 95 T CB 1.041 69.928 68.868 0.032 0.000 1.206 95 T HN 0.507 nan 8.240 nan 0.000 0.573 96 V N 2.223 122.169 119.914 0.053 0.000 2.763 96 V HA 0.358 4.450 4.120 -0.046 0.000 0.306 96 V C 0.751 176.833 176.094 -0.021 0.000 1.059 96 V CA 0.163 62.480 62.300 0.029 0.000 1.138 96 V CB 0.406 32.234 31.823 0.009 0.000 0.940 96 V HN 1.266 nan 8.190 nan 0.000 0.489 97 S N 6.292 121.940 115.700 -0.085 0.000 2.614 97 S HA 0.714 5.156 4.470 -0.046 0.000 0.265 97 S C -0.262 174.198 174.600 -0.234 0.000 1.303 97 S CA -0.007 57.996 58.200 -0.327 0.000 1.000 97 S CB 1.556 64.342 63.200 -0.689 0.000 0.935 97 S HN 1.876 nan 8.310 nan 0.000 0.551 98 V N -2.263 117.494 119.914 -0.261 0.000 3.206 98 V HA 0.787 4.880 4.120 -0.046 0.000 0.305 98 V C -1.788 174.306 176.094 -0.001 0.000 1.257 98 V CA -0.986 61.270 62.300 -0.073 0.000 1.057 98 V CB 1.947 33.754 31.823 -0.027 0.000 1.075 98 V HN 0.852 nan 8.190 nan 0.000 0.443 99 D N 0.580 121.054 120.400 0.122 0.000 2.547 99 D HA 0.782 5.394 4.640 -0.046 0.000 0.231 99 D C -0.219 176.207 176.300 0.211 0.000 1.099 99 D CA 0.066 54.166 54.000 0.166 0.000 0.901 99 D CB 2.149 43.054 40.800 0.175 0.000 1.478 99 D HN 1.168 nan 8.370 nan 0.000 0.471 100 A N 0.848 123.767 122.820 0.166 0.000 2.409 100 A HA 0.306 4.598 4.320 -0.046 0.000 0.262 100 A C 0.186 177.809 177.584 0.065 0.000 1.113 100 A CA -0.037 52.069 52.037 0.115 0.000 0.790 100 A CB 0.267 19.310 19.000 0.072 0.000 1.046 100 A HN 0.341 nan 8.150 nan 0.000 0.496 101 E N 2.438 122.622 120.200 -0.026 0.000 1.941 101 E HA 0.270 4.592 4.350 -0.046 0.000 0.275 101 E C -0.590 176.001 176.600 -0.015 0.000 1.113 101 E CA 0.408 56.792 56.400 -0.027 0.000 0.878 101 E CB -0.312 29.341 29.700 -0.078 0.000 1.070 101 E HN 0.664 nan 8.360 nan 0.000 0.399 102 H N 4.111 123.139 119.070 -0.069 0.000 3.038 102 H HA 0.236 4.765 4.556 -0.045 0.000 0.362 102 H C -2.265 173.046 175.328 -0.028 0.000 1.167 102 H CA -1.718 54.289 56.048 -0.067 0.000 1.197 102 H CB 2.159 31.890 29.762 -0.051 0.000 1.840 102 H HN 0.254 nan 8.280 nan 0.000 0.540 103 P HA -0.118 nan 4.420 nan 0.000 0.222 103 P C 1.169 178.502 177.300 0.055 0.000 1.147 103 P CA 1.406 64.409 63.100 -0.162 0.000 0.790 103 P CB 0.171 31.727 31.700 -0.241 0.000 0.780 104 S N -2.889 113.039 115.700 0.380 0.000 2.562 104 S HA 0.041 4.483 4.470 -0.046 0.000 0.221 104 S C 0.898 175.626 174.600 0.213 0.000 0.975 104 S CA 0.032 58.416 58.200 0.306 0.000 0.918 104 S CB -1.313 62.136 63.200 0.414 0.000 0.772 104 S HN 0.012 nan 8.310 nan 0.000 0.531 105 T N 2.968 117.657 114.554 0.224 0.000 2.907 105 T HA 0.401 4.723 4.350 -0.046 0.000 0.298 105 T C 1.253 175.994 174.700 0.067 0.000 1.017 105 T CA 0.321 62.509 62.100 0.147 0.000 1.118 105 T CB 1.477 70.421 68.868 0.126 0.000 0.948 105 T HN 0.629 nan 8.240 nan 0.000 0.531 106 T N -1.233 113.342 114.554 0.035 0.000 3.422 106 T HA 0.062 4.384 4.350 -0.046 0.000 0.192 106 T C 2.051 176.751 174.700 -0.001 0.000 0.857 106 T CA 0.493 62.595 62.100 0.003 0.000 1.400 106 T CB -0.767 68.085 68.868 -0.025 0.000 1.864 106 T HN 0.572 nan 8.240 nan 0.000 0.415 107 T N -1.655 112.879 114.554 -0.034 0.000 3.067 107 T HA 0.442 4.765 4.350 -0.046 0.000 0.257 107 T C 1.902 176.490 174.700 -0.186 0.000 1.105 107 T CA 0.991 63.050 62.100 -0.067 0.000 1.104 107 T CB -0.411 68.413 68.868 -0.073 0.000 0.925 107 T HN 1.509 nan 8.240 nan 0.000 0.498 108 G N 0.857 109.556 108.800 -0.168 0.000 2.195 108 G HA2 -0.246 3.686 3.960 -0.046 0.000 0.246 108 G HA3 -0.246 3.686 3.960 -0.046 0.000 0.246 108 G C 0.542 175.208 174.900 -0.391 0.000 0.984 108 G CA 0.276 45.241 45.100 -0.225 0.000 0.633 108 G HN 0.553 nan 8.290 nan 0.000 0.525 109 I N 2.157 122.474 120.570 -0.422 0.000 3.265 109 I HA 0.346 4.488 4.170 -0.046 0.000 0.282 109 I C 1.842 177.917 176.117 -0.069 0.000 1.207 109 I CA 1.186 62.333 61.300 -0.256 0.000 1.449 109 I CB 0.075 37.943 38.000 -0.221 0.000 1.121 109 I HN 0.484 nan 8.210 nan 0.000 0.442 110 S N 0.794 116.468 115.700 -0.043 0.000 2.572 110 S HA 0.184 4.627 4.470 -0.046 0.000 0.267 110 S C 1.693 176.322 174.600 0.049 0.000 1.361 110 S CA 0.041 58.250 58.200 0.015 0.000 1.009 110 S CB 0.641 63.863 63.200 0.037 0.000 0.888 110 S HN 0.391 nan 8.310 nan 0.000 0.553 111 A N 0.784 123.640 122.820 0.060 0.000 1.940 111 A HA -0.135 4.157 4.320 -0.046 0.000 0.219 111 A C 2.053 179.680 177.584 0.071 0.000 1.176 111 A CA 2.192 54.270 52.037 0.067 0.000 0.631 111 A CB -1.706 17.337 19.000 0.071 0.000 0.814 111 A HN 1.158 nan 8.150 nan 0.000 0.446 112 H N -0.034 119.036 119.070 0.001 0.000 2.265 112 H HA -0.171 4.355 4.556 -0.050 0.000 0.295 112 H C 1.594 176.910 175.328 -0.019 0.000 1.084 112 H CA 2.236 58.277 56.048 -0.011 0.000 1.261 112 H CB -0.107 29.646 29.762 -0.015 0.000 1.360 112 H HN 0.397 nan 8.280 nan 0.000 0.487 113 D N -0.139 120.366 120.400 0.175 0.000 2.117 113 D HA -0.098 4.514 4.640 -0.046 0.000 0.197 113 D C 2.384 178.690 176.300 0.010 0.000 0.987 113 D CA 1.073 55.133 54.000 0.101 0.000 0.829 113 D CB -0.189 40.675 40.800 0.106 0.000 0.961 113 D HN 0.442 nan 8.370 nan 0.000 0.460 114 R N 0.558 121.070 120.500 0.021 0.000 2.075 114 R HA 0.062 4.374 4.340 -0.046 0.000 0.232 114 R C 2.264 178.571 176.300 0.012 0.000 1.126 114 R CA 1.067 57.188 56.100 0.036 0.000 0.963 114 R CB -0.244 30.096 30.300 0.068 0.000 0.858 114 R HN 0.093 nan 8.270 nan 0.000 0.435 115 A N 1.542 124.348 122.820 -0.024 0.000 1.902 115 A HA -0.161 4.132 4.320 -0.046 0.000 0.217 115 A C 2.106 179.635 177.584 -0.092 0.000 1.181 115 A CA 1.048 53.056 52.037 -0.048 0.000 0.623 115 A CB -0.456 18.501 19.000 -0.071 0.000 0.818 115 A HN 0.235 nan 8.150 nan 0.000 0.443 116 L N -0.033 121.087 121.223 -0.172 0.000 2.012 116 L HA -0.109 4.203 4.340 -0.046 0.000 0.210 116 L C 2.640 179.477 176.870 -0.055 0.000 1.073 116 L CA 2.377 57.099 54.840 -0.197 0.000 0.748 116 L CB -0.927 40.937 42.059 -0.325 0.000 0.891 116 L HN 0.341 nan 8.230 nan 0.000 0.431 117 A N -1.234 121.592 122.820 0.011 0.000 1.908 117 A HA -0.265 4.027 4.320 -0.046 0.000 0.218 117 A C 2.410 180.072 177.584 0.131 0.000 1.181 117 A CA 1.985 54.098 52.037 0.126 0.000 0.627 117 A CB -1.553 17.521 19.000 0.123 0.000 0.818 117 A HN 0.662 nan 8.150 nan 0.000 0.445 118 C N -1.089 118.244 119.300 0.055 0.000 2.432 118 C HA -0.081 4.351 4.460 -0.046 0.000 0.277 118 C C 2.892 177.909 174.990 0.044 0.000 1.249 118 C CA 1.111 60.153 59.018 0.040 0.000 1.725 118 C CB -1.297 26.457 27.740 0.024 0.000 2.028 118 C HN 0.605 nan 8.230 nan 0.000 0.477 119 R N 0.229 120.741 120.500 0.019 0.000 2.081 119 R HA -0.088 4.224 4.340 -0.046 0.000 0.235 119 R C 2.198 178.541 176.300 0.071 0.000 1.131 119 R CA 1.400 57.506 56.100 0.010 0.000 0.960 119 R CB -0.333 29.942 30.300 -0.042 0.000 0.856 119 R HN 0.570 nan 8.270 nan 0.000 0.436 120 M N 0.455 120.131 119.600 0.126 0.000 2.175 120 M HA -0.126 4.326 4.480 -0.046 0.000 0.264 120 M C 2.181 178.749 176.300 0.447 0.000 1.063 120 M CA 1.449 56.895 55.300 0.243 0.000 1.119 120 M CB -0.217 32.494 32.600 0.184 0.000 1.377 120 M HN 0.122 nan 8.290 nan 0.000 0.415 121 L N -0.216 121.227 121.223 0.366 0.000 2.131 121 L HA -0.152 4.160 4.340 -0.046 0.000 0.210 121 L C 2.602 179.538 176.870 0.111 0.000 1.092 121 L CA 1.022 55.948 54.840 0.143 0.000 0.759 121 L CB -0.659 41.340 42.059 -0.100 0.000 0.903 121 L HN 0.294 nan 8.230 nan 0.000 0.435 122 A N -0.198 122.681 122.820 0.098 0.000 2.178 122 A HA 0.318 4.610 4.320 -0.046 0.000 0.211 122 A C 1.329 178.958 177.584 0.075 0.000 1.157 122 A CA 0.414 52.490 52.037 0.064 0.000 0.780 122 A CB -0.376 18.646 19.000 0.037 0.000 0.828 122 A HN 0.263 nan 8.150 nan 0.000 0.476 123 A N 0.861 123.748 122.820 0.111 0.000 2.540 123 A HA 0.413 4.705 4.320 -0.046 0.000 0.239 123 A C -0.902 176.736 177.584 0.089 0.000 1.061 123 A CA -0.624 51.472 52.037 0.100 0.000 0.758 123 A CB 0.012 19.084 19.000 0.121 0.000 0.991 123 A HN 0.220 nan 8.150 nan 0.000 0.502 124 P HA -0.121 nan 4.420 nan 0.000 0.220 124 P C 0.454 177.787 177.300 0.055 0.000 1.148 124 P CA 1.537 64.667 63.100 0.050 0.000 0.803 124 P CB 0.022 31.744 31.700 0.037 0.000 0.782 125 D N -1.061 119.385 120.400 0.077 0.000 2.325 125 D HA 0.147 4.759 4.640 -0.046 0.000 0.225 125 D C 0.402 176.753 176.300 0.085 0.000 1.096 125 D CA -0.507 53.543 54.000 0.084 0.000 0.844 125 D CB -0.850 40.015 40.800 0.108 0.000 0.925 125 D HN 0.001 nan 8.370 nan 0.000 0.513 126 A N 0.359 123.233 122.820 0.091 0.000 2.531 126 A HA 0.292 4.584 4.320 -0.046 0.000 0.236 126 A C 0.293 177.762 177.584 -0.192 0.000 1.062 126 A CA 0.151 52.219 52.037 0.051 0.000 0.760 126 A CB 0.355 19.507 19.000 0.254 0.000 0.995 126 A HN 0.183 nan 8.150 nan 0.000 0.501 127 Q N 1.230 120.655 119.800 -0.625 0.000 2.456 127 Q HA 0.363 4.675 4.340 -0.046 0.000 0.283 127 Q C -2.241 173.655 176.000 -0.173 0.000 1.084 127 Q CA -1.985 53.568 55.803 -0.417 0.000 0.801 127 Q CB 1.254 29.677 28.738 -0.525 0.000 1.434 127 Q HN 0.350 nan 8.270 nan 0.000 0.419 128 P HA -0.176 nan 4.420 nan 0.000 0.216 128 P C 1.071 178.452 177.300 0.135 0.000 1.150 128 P CA 1.820 65.010 63.100 0.149 0.000 0.843 128 P CB 0.232 31.977 31.700 0.076 0.000 0.787 129 S N -2.216 113.496 115.700 0.021 0.000 2.555 129 S HA -0.152 4.290 4.470 -0.046 0.000 0.230 129 S C 1.602 176.230 174.600 0.047 0.000 0.978 129 S CA 0.664 58.893 58.200 0.048 0.000 0.934 129 S CB -1.587 61.645 63.200 0.053 0.000 0.766 129 S HN 0.379 nan 8.310 nan 0.000 0.533 130 H N -0.358 118.513 119.070 -0.331 0.000 2.555 130 H HA 0.236 4.763 4.556 -0.047 0.000 0.269 130 H C -0.627 174.103 175.328 -0.995 0.000 0.988 130 H CA 0.090 55.725 56.048 -0.687 0.000 1.178 130 H CB 0.080 29.226 29.762 -1.027 0.000 1.373 130 H HN 0.444 nan 8.280 nan 0.000 0.588 131 F N 0.947 120.981 119.950 0.141 0.000 2.482 131 F HA 0.365 4.864 4.527 -0.048 0.000 0.331 131 F C 0.234 176.062 175.800 0.047 0.000 1.115 131 F CA -1.169 56.876 58.000 0.076 0.000 0.955 131 F CB 1.310 40.338 39.000 0.047 0.000 1.136 131 F HN -0.196 nan 8.300 nan 0.000 0.452 132 R N 2.516 123.127 120.500 0.184 0.000 2.441 132 R HA 0.654 4.966 4.340 -0.046 0.000 0.284 132 R C -0.752 175.608 176.300 0.101 0.000 1.070 132 R CA -0.843 55.325 56.100 0.113 0.000 1.047 132 R CB 1.122 31.474 30.300 0.086 0.000 1.016 132 R HN 0.600 nan 8.270 nan 0.000 0.477 133 R N 1.754 122.292 120.500 0.063 0.000 2.621 133 R HA 0.408 4.720 4.340 -0.046 0.000 0.292 133 R C -2.098 174.206 176.300 0.007 0.000 0.969 133 R CA -1.417 54.699 56.100 0.026 0.000 0.887 133 R CB 0.667 30.985 30.300 0.030 0.000 1.180 133 R HN 0.520 nan 8.270 nan 0.000 0.450 134 P HA 0.657 nan 4.420 nan 0.000 0.293 134 P C -0.435 176.799 177.300 -0.111 0.000 1.304 134 P CA -0.529 62.531 63.100 -0.068 0.000 0.767 134 P CB 1.093 32.752 31.700 -0.069 0.000 1.247 135 G N -1.879 106.785 108.800 -0.227 0.000 2.677 135 G HA2 0.234 4.167 3.960 -0.046 0.000 0.283 135 G HA3 0.234 4.167 3.960 -0.046 0.000 0.283 135 G C -0.134 174.439 174.900 -0.546 0.000 1.221 135 G CA -0.390 44.542 45.100 -0.279 0.000 0.851 135 G HN 0.647 nan 8.290 nan 0.000 0.504 136 H N -1.282 117.673 119.070 -0.191 0.000 2.755 136 H HA 0.380 4.903 4.556 -0.055 0.000 0.273 136 H C -0.030 175.145 175.328 -0.255 0.000 1.055 136 H CA 0.142 56.102 56.048 -0.146 0.000 1.191 136 H CB 1.419 31.197 29.762 0.027 0.000 1.536 136 H HN 0.055 nan 8.280 nan 0.000 0.529 137 V N 1.564 121.270 119.914 -0.348 0.000 2.581 137 V HA 0.206 4.298 4.120 -0.046 0.000 0.303 137 V C -0.734 174.998 176.094 -0.602 0.000 1.041 137 V CA -0.596 61.558 62.300 -0.243 0.000 0.907 137 V CB 1.754 33.549 31.823 -0.046 0.000 0.994 137 V HN 0.076 nan 8.190 nan 0.000 0.442 138 F N 5.189 125.189 119.950 0.084 0.000 2.307 138 F HA 0.472 4.966 4.527 -0.054 0.000 0.369 138 F C -2.250 173.600 175.800 0.084 0.000 1.076 138 F CA -2.584 55.486 58.000 0.117 0.000 1.149 138 F CB 1.092 40.221 39.000 0.215 0.000 1.410 138 F HN 0.299 nan 8.300 nan 0.000 0.481 139 P HA 0.220 nan 4.420 nan 0.000 0.271 139 P C -0.710 176.623 177.300 0.054 0.000 1.218 139 P CA -0.014 63.105 63.100 0.031 0.000 0.780 139 P CB 0.929 32.590 31.700 -0.064 0.000 0.901 140 L N 1.902 123.122 121.223 -0.005 0.000 2.410 140 L HA 0.495 4.807 4.340 -0.046 0.000 0.270 140 L C 0.574 177.413 176.870 -0.051 0.000 0.983 140 L CA -0.857 53.941 54.840 -0.069 0.000 0.822 140 L CB 2.337 44.316 42.059 -0.133 0.000 1.285 140 L HN 0.257 nan 8.230 nan 0.000 0.409 141 R N 2.716 123.184 120.500 -0.052 0.000 2.248 141 R HA 0.530 4.842 4.340 -0.046 0.000 0.337 141 R C -0.082 176.195 176.300 -0.040 0.000 1.085 141 R CA -0.248 55.830 56.100 -0.036 0.000 0.934 141 R CB 0.801 31.088 30.300 -0.023 0.000 1.034 141 R HN 0.766 nan 8.270 nan 0.000 0.465 142 A N 3.994 126.795 122.820 -0.032 0.000 2.445 142 A HA 0.231 4.523 4.320 -0.046 0.000 0.242 142 A C 0.300 177.867 177.584 -0.027 0.000 1.075 142 A CA -0.532 51.486 52.037 -0.031 0.000 0.777 142 A CB 0.491 19.477 19.000 -0.024 0.000 1.013 142 A HN 0.695 nan 8.150 nan 0.000 0.493 143 V N 0.146 120.042 119.914 -0.029 0.000 2.775 143 V HA 0.484 4.576 4.120 -0.046 0.000 0.299 143 V C 1.399 177.481 176.094 -0.020 0.000 1.062 143 V CA 0.041 62.327 62.300 -0.024 0.000 1.063 143 V CB 0.025 31.832 31.823 -0.025 0.000 0.994 143 V HN 1.440 nan 8.190 nan 0.000 0.483 144 A N 3.616 126.426 122.820 -0.016 0.000 1.927 144 A HA -0.086 4.206 4.320 -0.046 0.000 0.220 144 A C 2.098 179.673 177.584 -0.015 0.000 1.185 144 A CA 2.337 54.366 52.037 -0.014 0.000 0.639 144 A CB -1.365 17.628 19.000 -0.011 0.000 0.820 144 A HN 1.599 nan 8.150 nan 0.000 0.451 145 G N -1.638 107.151 108.800 -0.017 0.000 2.776 145 G HA2 0.406 4.338 3.960 -0.046 0.000 0.209 145 G HA3 0.406 4.338 3.960 -0.046 0.000 0.209 145 G C 1.112 175.999 174.900 -0.022 0.000 1.145 145 G CA 0.700 45.789 45.100 -0.018 0.000 0.791 145 G HN 1.686 nan 8.290 nan 0.000 0.530 146 G N -0.785 108.000 108.800 -0.024 0.000 2.698 146 G HA2 -0.161 3.771 3.960 -0.046 0.000 0.233 146 G HA3 -0.161 3.771 3.960 -0.046 0.000 0.233 146 G C 1.146 176.023 174.900 -0.037 0.000 1.352 146 G CA 0.936 46.019 45.100 -0.029 0.000 0.879 146 G HN 1.194 nan 8.290 nan 0.000 0.567 147 V N -2.197 117.691 119.914 -0.043 0.000 2.720 147 V HA -0.045 4.047 4.120 -0.046 0.000 0.256 147 V C 2.531 178.597 176.094 -0.048 0.000 1.082 147 V CA 2.642 64.909 62.300 -0.054 0.000 1.101 147 V CB -0.694 31.091 31.823 -0.064 0.000 0.693 147 V HN 0.670 nan 8.190 nan 0.000 0.479 148 R N 0.562 121.040 120.500 -0.036 0.000 2.235 148 R HA 0.215 4.527 4.340 -0.046 0.000 0.213 148 R C 2.320 178.600 176.300 -0.033 0.000 1.059 148 R CA 1.145 57.225 56.100 -0.033 0.000 0.997 148 R CB -0.297 29.987 30.300 -0.026 0.000 0.884 148 R HN 0.644 nan 8.270 nan 0.000 0.462 149 A N 0.714 123.515 122.820 -0.033 0.000 1.924 149 A HA 0.043 4.335 4.320 -0.046 0.000 0.211 149 A C 1.048 178.611 177.584 -0.035 0.000 1.198 149 A CA 0.349 52.368 52.037 -0.030 0.000 0.657 149 A CB 0.251 19.235 19.000 -0.026 0.000 0.852 149 A HN 0.108 nan 8.150 nan 0.000 0.454 150 R N 0.175 120.649 120.500 -0.043 0.000 2.500 150 R HA 0.338 4.650 4.340 -0.046 0.000 0.299 150 R C -1.008 175.251 176.300 -0.068 0.000 1.038 150 R CA -0.543 55.527 56.100 -0.050 0.000 0.903 150 R CB 0.745 31.018 30.300 -0.046 0.000 1.177 150 R HN 0.297 nan 8.270 nan 0.000 0.455 151 R N 2.422 122.875 120.500 -0.079 0.000 4.624 151 R HA 0.144 4.456 4.340 -0.046 0.000 0.214 151 R C 0.429 176.632 176.300 -0.161 0.000 2.026 151 R CA 0.098 56.132 56.100 -0.110 0.000 1.676 151 R CB 0.488 30.727 30.300 -0.101 0.000 1.291 151 R HN 0.508 nan 8.270 nan 0.000 0.739 152 G N -1.239 107.472 108.800 -0.148 0.000 2.461 152 G HA2 0.152 4.084 3.960 -0.046 0.000 0.329 152 G HA3 0.152 4.084 3.960 -0.046 0.000 0.329 152 G C -0.112 174.666 174.900 -0.204 0.000 1.170 152 G CA -0.656 44.338 45.100 -0.177 0.000 0.935 152 G HN 0.334 nan 8.290 nan 0.000 0.492 153 H N -0.318 118.727 119.070 -0.042 0.000 2.457 153 H HA -0.041 4.493 4.556 -0.037 0.000 0.294 153 H C 2.665 177.972 175.328 -0.035 0.000 1.064 153 H CA 1.911 57.939 56.048 -0.034 0.000 1.330 153 H CB 0.252 30.003 29.762 -0.019 0.000 1.395 153 H HN 0.456 nan 8.280 nan 0.000 0.541 154 T N 0.454 115.038 114.554 0.051 0.000 2.674 154 T HA -0.151 4.172 4.350 -0.046 0.000 0.265 154 T C 1.758 176.451 174.700 -0.012 0.000 1.039 154 T CA 1.598 63.703 62.100 0.008 0.000 1.150 154 T CB -0.132 68.714 68.868 -0.038 0.000 0.864 154 T HN 0.348 nan 8.240 nan 0.000 0.427 155 E N 1.265 121.443 120.200 -0.036 0.000 2.110 155 E HA 0.016 4.338 4.350 -0.046 0.000 0.193 155 E C 2.347 178.914 176.600 -0.054 0.000 0.988 155 E CA 1.077 57.449 56.400 -0.045 0.000 0.804 155 E CB -0.577 29.089 29.700 -0.056 0.000 0.745 155 E HN 0.482 nan 8.360 nan 0.000 0.458 156 A N 0.570 123.353 122.820 -0.062 0.000 1.908 156 A HA -0.128 4.165 4.320 -0.046 0.000 0.218 156 A C 2.438 179.961 177.584 -0.101 0.000 1.181 156 A CA 1.937 53.925 52.037 -0.082 0.000 0.627 156 A CB -1.299 17.658 19.000 -0.071 0.000 0.818 156 A HN 0.364 nan 8.150 nan 0.000 0.445 157 G N -0.621 108.156 108.800 -0.040 0.000 2.433 157 G HA2 -0.134 3.798 3.960 -0.046 0.000 0.216 157 G HA3 -0.134 3.798 3.960 -0.046 0.000 0.216 157 G C 1.520 176.393 174.900 -0.045 0.000 1.186 157 G CA 1.283 46.368 45.100 -0.025 0.000 0.779 157 G HN 0.334 nan 8.290 nan 0.000 0.543 158 V N 0.670 120.573 119.914 -0.019 0.000 2.407 158 V HA -0.141 3.951 4.120 -0.046 0.000 0.248 158 V C 2.643 178.711 176.094 -0.043 0.000 1.055 158 V CA 2.262 64.556 62.300 -0.009 0.000 1.049 158 V CB -0.301 31.518 31.823 -0.007 0.000 0.662 158 V HN 0.441 nan 8.190 nan 0.000 0.455 159 E N 0.258 120.413 120.200 -0.076 0.000 2.077 159 E HA -0.188 4.134 4.350 -0.046 0.000 0.193 159 E C 2.077 178.587 176.600 -0.150 0.000 0.989 159 E CA 1.323 57.671 56.400 -0.087 0.000 0.800 159 E CB -0.305 29.344 29.700 -0.084 0.000 0.746 159 E HN 0.543 nan 8.360 nan 0.000 0.452 160 L N -0.429 120.615 121.223 -0.299 0.000 2.083 160 L HA -0.254 4.058 4.340 -0.046 0.000 0.209 160 L C 2.520 179.201 176.870 -0.316 0.000 1.083 160 L CA 0.990 55.495 54.840 -0.558 0.000 0.752 160 L CB -0.362 40.879 42.059 -1.364 0.000 0.899 160 L HN 0.355 nan 8.230 nan 0.000 0.433 161 C N -0.652 118.603 119.300 -0.074 0.000 2.413 161 C HA -0.213 4.219 4.460 -0.046 0.000 0.276 161 C C 3.022 178.076 174.990 0.107 0.000 1.236 161 C CA 1.184 60.325 59.018 0.205 0.000 1.735 161 C CB -0.959 26.888 27.740 0.178 0.000 2.031 161 C HN 0.504 nan 8.230 nan 0.000 0.474 162 R N 0.573 121.095 120.500 0.037 0.000 2.073 162 R HA -0.121 4.191 4.340 -0.046 0.000 0.234 162 R C 2.114 178.434 176.300 0.035 0.000 1.134 162 R CA 1.622 57.741 56.100 0.030 0.000 0.952 162 R CB -0.433 29.874 30.300 0.011 0.000 0.850 162 R HN 0.496 nan 8.270 nan 0.000 0.433 163 L N 0.200 121.430 121.223 0.012 0.000 2.083 163 L HA -0.112 4.200 4.340 -0.046 0.000 0.209 163 L C 2.326 179.226 176.870 0.049 0.000 1.083 163 L CA 1.341 56.194 54.840 0.021 0.000 0.752 163 L CB -0.320 41.721 42.059 -0.031 0.000 0.899 163 L HN 0.347 nan 8.230 nan 0.000 0.433 164 A N -0.743 122.130 122.820 0.088 0.000 2.275 164 A HA 0.354 4.646 4.320 -0.046 0.000 0.212 164 A C 1.606 179.253 177.584 0.105 0.000 1.201 164 A CA 0.546 52.665 52.037 0.136 0.000 0.843 164 A CB -0.320 18.857 19.000 0.295 0.000 0.873 164 A HN 0.484 nan 8.150 nan 0.000 0.492 165 G N -0.239 108.611 108.800 0.083 0.000 2.176 165 G HA2 -0.238 3.694 3.960 -0.046 0.000 0.252 165 G HA3 -0.238 3.694 3.960 -0.046 0.000 0.252 165 G C 0.183 175.119 174.900 0.060 0.000 1.024 165 G CA 0.626 45.763 45.100 0.060 0.000 0.755 165 G HN 0.414 nan 8.290 nan 0.000 0.507 166 K N -0.382 120.070 120.400 0.087 0.000 2.177 166 K HA 0.501 4.794 4.320 -0.046 0.000 0.238 166 K C 1.011 177.648 176.600 0.062 0.000 1.015 166 K CA -0.948 55.381 56.287 0.069 0.000 0.922 166 K CB 0.515 33.081 32.500 0.110 0.000 1.127 166 K HN 0.144 nan 8.250 nan 0.000 0.469 167 R N 1.751 122.277 120.500 0.044 0.000 2.679 167 R HA 0.044 4.356 4.340 -0.046 0.000 0.268 167 R C -1.885 174.449 176.300 0.056 0.000 1.044 167 R CA -1.283 54.842 56.100 0.041 0.000 1.105 167 R CB -0.392 29.927 30.300 0.032 0.000 0.989 167 R HN 0.339 nan 8.270 nan 0.000 0.447 168 P HA 0.073 nan 4.420 nan 0.000 0.237 168 P C -0.757 176.567 177.300 0.041 0.000 1.723 168 P CA 0.182 63.308 63.100 0.044 0.000 0.882 168 P CB 0.186 31.902 31.700 0.027 0.000 1.810 169 V N -0.019 119.929 119.914 0.056 0.000 2.612 169 V HA 0.677 4.769 4.120 -0.046 0.000 0.301 169 V C 0.115 176.260 176.094 0.085 0.000 1.059 169 V CA -0.918 61.411 62.300 0.049 0.000 0.886 169 V CB 1.785 33.625 31.823 0.027 0.000 1.007 169 V HN 0.261 nan 8.190 nan 0.000 0.426 170 A N 4.131 127.013 122.820 0.103 0.000 2.312 170 A HA 1.013 5.305 4.320 -0.046 0.000 0.310 170 A C -0.901 176.753 177.584 0.118 0.000 1.139 170 A CA -0.769 51.365 52.037 0.163 0.000 0.886 170 A CB 1.959 21.095 19.000 0.226 0.000 1.350 170 A HN 0.788 nan 8.150 nan 0.000 0.479 171 V N 0.838 120.839 119.914 0.145 0.000 2.588 171 V HA 0.590 4.682 4.120 -0.046 0.000 0.304 171 V C -0.462 175.739 176.094 0.178 0.000 1.042 171 V CA -0.215 62.168 62.300 0.138 0.000 0.877 171 V CB 1.110 33.010 31.823 0.128 0.000 0.996 171 V HN 0.885 nan 8.190 nan 0.000 0.425 172 I N 0.933 121.590 120.570 0.145 0.000 2.969 172 I HA 0.978 5.120 4.170 -0.046 0.000 0.307 172 I C -0.659 175.508 176.117 0.083 0.000 1.149 172 I CA -0.508 60.866 61.300 0.122 0.000 1.008 172 I CB 2.582 40.633 38.000 0.086 0.000 1.232 172 I HN 0.565 nan 8.210 nan 0.000 0.435 173 S N 1.856 117.572 115.700 0.026 0.000 2.542 173 S HA 0.379 4.821 4.470 -0.046 0.000 0.276 173 S C -1.438 173.101 174.600 -0.101 0.000 1.148 173 S CA -0.573 57.617 58.200 -0.016 0.000 0.886 173 S CB 1.756 64.962 63.200 0.010 0.000 1.109 173 S HN 0.772 nan 8.310 nan 0.000 0.458 174 E N 2.163 122.289 120.200 -0.123 0.000 2.313 174 E HA 0.371 4.694 4.350 -0.046 0.000 0.276 174 E C -0.559 175.940 176.600 -0.168 0.000 1.031 174 E CA -0.091 56.204 56.400 -0.175 0.000 0.857 174 E CB 0.737 30.353 29.700 -0.139 0.000 1.040 174 E HN 0.486 nan 8.360 nan 0.000 0.408 175 I N 4.319 124.759 120.570 -0.217 0.000 2.347 175 I HA 0.036 4.178 4.170 -0.046 0.000 0.294 175 I C 0.148 176.145 176.117 -0.200 0.000 1.090 175 I CA -0.538 60.597 61.300 -0.274 0.000 1.314 175 I CB -0.148 37.570 38.000 -0.471 0.000 1.423 175 I HN 0.301 nan 8.210 nan 0.000 0.503 176 V N 2.487 122.311 119.914 -0.150 0.000 3.170 176 V HA 0.415 4.507 4.120 -0.046 0.000 0.309 176 V C -0.062 175.986 176.094 -0.078 0.000 1.071 176 V CA -0.657 61.584 62.300 -0.098 0.000 1.063 176 V CB 1.677 33.455 31.823 -0.075 0.000 1.123 176 V HN 0.634 nan 8.190 nan 0.000 0.464 177 D N 0.834 121.208 120.400 -0.044 0.000 2.427 177 D HA 0.252 4.864 4.640 -0.046 0.000 0.226 177 D C 0.491 176.787 176.300 -0.007 0.000 1.076 177 D CA -0.315 53.677 54.000 -0.012 0.000 0.849 177 D CB 1.013 41.812 40.800 -0.001 0.000 1.052 177 D HN 0.635 nan 8.370 nan 0.000 0.515 178 D N 3.195 123.595 120.400 0.001 0.000 2.392 178 D HA 0.070 4.682 4.640 -0.046 0.000 0.228 178 D C 1.327 177.628 176.300 0.002 0.000 1.003 178 D CA 0.830 54.825 54.000 -0.008 0.000 0.917 178 D CB 0.074 40.865 40.800 -0.015 0.000 0.890 178 D HN 0.728 nan 8.370 nan 0.000 0.532 179 G N 0.794 109.601 108.800 0.012 0.000 2.598 179 G HA2 -0.281 3.651 3.960 -0.046 0.000 0.244 179 G HA3 -0.281 3.651 3.960 -0.046 0.000 0.244 179 G C -0.456 174.454 174.900 0.017 0.000 1.302 179 G CA -0.490 44.617 45.100 0.012 0.000 0.903 179 G HN 0.254 nan 8.290 nan 0.000 0.575 180 Q N 0.086 119.894 119.800 0.013 0.000 2.306 180 Q HA 0.586 4.899 4.340 -0.046 0.000 0.265 180 Q C 0.349 176.355 176.000 0.010 0.000 1.022 180 Q CA -0.609 55.203 55.803 0.015 0.000 0.853 180 Q CB 1.650 30.396 28.738 0.014 0.000 1.327 180 Q HN 0.632 nan 8.270 nan 0.000 0.449 181 E N 0.862 121.070 120.200 0.012 0.000 2.418 181 E HA 0.127 4.449 4.350 -0.046 0.000 0.261 181 E C -1.064 175.539 176.600 0.006 0.000 1.070 181 E CA 0.121 56.526 56.400 0.008 0.000 0.931 181 E CB 0.711 30.418 29.700 0.011 0.000 0.954 181 E HN 0.336 nan 8.360 nan 0.000 0.439 182 V N 4.117 124.033 119.914 0.004 0.000 2.419 182 V HA 0.052 4.144 4.120 -0.046 0.000 0.287 182 V C -0.266 175.830 176.094 0.003 0.000 1.017 182 V CA -0.820 61.482 62.300 0.003 0.000 0.844 182 V CB 1.401 33.225 31.823 0.002 0.000 1.011 182 V HN 0.692 nan 8.190 nan 0.000 0.429 183 E N 3.859 124.061 120.200 0.004 0.000 2.529 183 E HA 0.303 4.625 4.350 -0.046 0.000 0.259 183 E C 1.341 177.942 176.600 0.002 0.000 0.966 183 E CA 1.479 57.881 56.400 0.003 0.000 0.937 183 E CB 0.477 30.180 29.700 0.004 0.000 0.923 183 E HN 1.104 nan 8.360 nan 0.000 0.468 184 G N 4.473 113.274 108.800 0.002 0.000 2.180 184 G HA2 -0.289 3.643 3.960 -0.046 0.000 0.263 184 G HA3 -0.289 3.643 3.960 -0.046 0.000 0.263 184 G C -0.159 174.741 174.900 -0.000 0.000 0.989 184 G CA 0.634 45.734 45.100 0.001 0.000 0.692 184 G HN 0.464 nan 8.290 nan 0.000 0.526 185 R N -0.644 119.856 120.500 -0.000 0.000 2.621 185 R HA 0.665 4.977 4.340 -0.046 0.000 0.292 185 R C 0.223 176.521 176.300 -0.003 0.000 0.969 185 R CA -0.318 55.781 56.100 -0.001 0.000 0.887 185 R CB 1.594 31.894 30.300 -0.001 0.000 1.180 185 R HN 0.561 nan 8.270 nan 0.000 0.450 186 A N 2.475 125.293 122.820 -0.003 0.000 3.029 186 A HA 0.349 4.641 4.320 -0.046 0.000 0.251 186 A C 0.391 177.971 177.584 -0.006 0.000 1.749 186 A CA -0.227 51.807 52.037 -0.005 0.000 1.386 186 A CB -0.750 18.247 19.000 -0.005 0.000 1.043 186 A HN 0.461 nan 8.150 nan 0.000 0.638 187 V N -3.080 116.831 119.914 -0.005 0.000 3.206 187 V HA 0.788 4.881 4.120 -0.046 0.000 0.305 187 V C -1.148 174.943 176.094 -0.005 0.000 1.257 187 V CA -1.452 60.845 62.300 -0.006 0.000 1.057 187 V CB 1.949 33.770 31.823 -0.004 0.000 1.075 187 V HN 0.345 nan 8.190 nan 0.000 0.443 188 R N 1.062 121.559 120.500 -0.006 0.000 2.575 188 R HA 0.825 5.138 4.340 -0.046 0.000 0.293 188 R C -0.419 175.880 176.300 -0.002 0.000 0.983 188 R CA -0.225 55.873 56.100 -0.004 0.000 0.887 188 R CB 2.100 32.397 30.300 -0.006 0.000 1.184 188 R HN 1.234 nan 8.270 nan 0.000 0.445 189 A N 1.528 124.348 122.820 0.001 0.000 2.327 189 A HA 0.550 4.842 4.320 -0.046 0.000 0.283 189 A C 0.669 178.255 177.584 0.003 0.000 1.127 189 A CA 0.325 52.363 52.037 0.002 0.000 0.810 189 A CB 0.459 19.461 19.000 0.004 0.000 1.066 189 A HN 1.085 nan 8.150 nan 0.000 0.492 190 A N 1.656 124.477 122.820 0.002 0.000 2.560 190 A HA -0.073 4.220 4.320 -0.046 0.000 0.299 190 A C -1.454 176.132 177.584 0.003 0.000 1.484 190 A CA 0.620 52.659 52.037 0.003 0.000 0.749 190 A CB -2.120 16.884 19.000 0.006 0.000 1.072 190 A HN 0.743 nan 8.150 nan 0.000 0.426 191 P HA 0.655 nan 4.420 nan 0.000 0.279 191 P C 0.805 178.101 177.300 -0.005 0.000 1.282 191 P CA 0.714 63.811 63.100 -0.004 0.000 0.788 191 P CB 1.317 33.011 31.700 -0.009 0.000 1.139 192 G N -0.977 107.817 108.800 -0.010 0.000 2.441 192 G HA2 0.437 4.369 3.960 -0.046 0.000 0.225 192 G HA3 0.437 4.369 3.960 -0.046 0.000 0.225 192 G C -1.640 173.248 174.900 -0.020 0.000 1.200 192 G CA -0.503 44.590 45.100 -0.011 0.000 0.947 192 G HN 0.403 nan 8.290 nan 0.000 0.484 193 M N 0.869 120.457 119.600 -0.019 0.000 2.530 193 M HA 0.500 4.952 4.480 -0.046 0.000 0.307 193 M C -0.380 175.903 176.300 -0.029 0.000 1.161 193 M CA -0.916 54.364 55.300 -0.033 0.000 0.903 193 M CB 1.557 34.140 32.600 -0.028 0.000 1.711 193 M HN 0.416 nan 8.290 nan 0.000 0.451 194 L N 3.583 124.773 121.223 -0.056 0.000 2.462 194 L HA 0.225 4.538 4.340 -0.046 0.000 0.272 194 L C 0.212 177.071 176.870 -0.017 0.000 1.166 194 L CA 0.704 55.517 54.840 -0.045 0.000 0.880 194 L CB 0.134 42.120 42.059 -0.121 0.000 1.142 194 L HN 0.682 nan 8.230 nan 0.000 0.473 195 R N 2.123 122.632 120.500 0.014 0.000 2.892 195 R HA 0.446 4.758 4.340 -0.046 0.000 0.265 195 R C 0.882 177.218 176.300 0.061 0.000 1.025 195 R CA -0.175 55.947 56.100 0.036 0.000 0.982 195 R CB 1.152 31.471 30.300 0.032 0.000 1.185 195 R HN 0.805 nan 8.270 nan 0.000 0.484 196 G N 1.815 110.669 108.800 0.091 0.000 3.087 196 G HA2 -0.454 3.478 3.960 -0.046 0.000 0.316 196 G HA3 -0.454 3.478 3.960 -0.046 0.000 0.316 196 G C 0.724 175.683 174.900 0.098 0.000 0.941 196 G CA 1.531 46.707 45.100 0.128 0.000 0.798 196 G HN 0.726 nan 8.290 nan 0.000 1.045 197 D N 1.007 121.437 120.400 0.051 0.000 2.133 197 D HA -0.061 4.551 4.640 -0.046 0.000 0.195 197 D C 2.530 178.848 176.300 0.029 0.000 0.997 197 D CA 1.549 55.555 54.000 0.010 0.000 0.840 197 D CB -0.420 40.381 40.800 0.002 0.000 0.947 197 D HN 0.766 nan 8.370 nan 0.000 0.452 198 E N -0.073 120.158 120.200 0.052 0.000 2.118 198 E HA -0.159 4.163 4.350 -0.046 0.000 0.195 198 E C 2.395 179.069 176.600 0.123 0.000 0.992 198 E CA 0.832 57.278 56.400 0.076 0.000 0.804 198 E CB -0.158 29.580 29.700 0.064 0.000 0.741 198 E HN 0.326 nan 8.360 nan 0.000 0.458 199 C N 0.611 119.976 119.300 0.109 0.000 2.432 199 C HA -0.100 4.332 4.460 -0.046 0.000 0.277 199 C C 2.811 177.923 174.990 0.204 0.000 1.249 199 C CA 0.333 59.440 59.018 0.149 0.000 1.725 199 C CB -0.821 26.997 27.740 0.130 0.000 2.028 199 C HN 0.251 nan 8.230 nan 0.000 0.477 200 V N 1.640 121.616 119.914 0.104 0.000 2.343 200 V HA -0.203 3.889 4.120 -0.046 0.000 0.247 200 V C 2.767 178.900 176.094 0.066 0.000 1.051 200 V CA 2.216 64.536 62.300 0.034 0.000 1.036 200 V CB -1.384 30.341 31.823 -0.163 0.000 0.654 200 V HN 0.596 nan 8.190 nan 0.000 0.451 201 A N -0.331 122.527 122.820 0.063 0.000 1.908 201 A HA -0.258 4.034 4.320 -0.046 0.000 0.218 201 A C 2.129 179.764 177.584 0.086 0.000 1.181 201 A CA 2.108 54.173 52.037 0.047 0.000 0.627 201 A CB -0.747 18.276 19.000 0.038 0.000 0.818 201 A HN 0.556 nan 8.150 nan 0.000 0.445 202 F N 0.962 120.940 119.950 0.047 0.000 2.102 202 F HA -0.082 4.415 4.527 -0.050 0.000 0.298 202 F C 2.505 178.417 175.800 0.186 0.000 1.105 202 F CA 1.372 59.450 58.000 0.129 0.000 1.239 202 F CB -0.402 38.693 39.000 0.159 0.000 0.991 202 F HN 0.259 nan 8.300 nan 0.000 0.474 203 A N 1.125 124.160 122.820 0.358 0.000 1.865 203 A HA -0.201 4.091 4.320 -0.046 0.000 0.217 203 A C 2.291 179.909 177.584 0.056 0.000 1.191 203 A CA 1.717 53.900 52.037 0.244 0.000 0.623 203 A CB -0.683 18.472 19.000 0.257 0.000 0.826 203 A HN 0.359 nan 8.150 nan 0.000 0.444 204 R N -0.422 120.081 120.500 0.005 0.000 2.083 204 R HA -0.160 4.152 4.340 -0.046 0.000 0.237 204 R C 2.275 178.476 176.300 -0.166 0.000 1.137 204 R CA 1.712 57.775 56.100 -0.061 0.000 0.951 204 R CB -1.029 29.233 30.300 -0.062 0.000 0.851 204 R HN 0.732 nan 8.270 nan 0.000 0.434 205 R N -0.099 120.222 120.500 -0.298 0.000 2.117 205 R HA -0.170 4.142 4.340 -0.046 0.000 0.243 205 R C 1.068 176.892 176.300 -0.793 0.000 1.143 205 R CA 1.853 57.591 56.100 -0.603 0.000 0.968 205 R CB -0.172 29.639 30.300 -0.815 0.000 0.863 205 R HN 0.302 nan 8.270 nan 0.000 0.444 206 W N -0.444 120.690 121.300 -0.277 0.000 3.239 206 W HA 0.374 5.018 4.660 -0.027 0.000 0.348 206 W C 0.813 177.219 176.519 -0.188 0.000 1.183 206 W CA 0.011 57.189 57.345 -0.279 0.000 1.819 206 W CB 0.602 29.813 29.460 -0.415 0.000 1.091 206 W HN 0.301 nan 8.180 nan 0.000 0.629 207 G N 1.666 110.470 108.800 0.007 0.000 2.273 207 G HA2 -0.301 3.632 3.960 -0.046 0.000 0.280 207 G HA3 -0.301 3.632 3.960 -0.046 0.000 0.280 207 G C -0.306 174.627 174.900 0.055 0.000 1.047 207 G CA -0.053 45.055 45.100 0.015 0.000 0.869 207 G HN 0.247 nan 8.290 nan 0.000 0.502 208 L N -0.716 120.563 121.223 0.093 0.000 2.330 208 L HA 0.597 4.909 4.340 -0.046 0.000 0.271 208 L C 0.575 177.529 176.870 0.139 0.000 1.013 208 L CA -1.388 53.535 54.840 0.140 0.000 0.816 208 L CB 1.303 43.490 42.059 0.214 0.000 1.287 208 L HN -0.116 nan 8.230 nan 0.000 0.435 209 K N 1.191 121.680 120.400 0.148 0.000 2.126 209 K HA 0.543 4.835 4.320 -0.046 0.000 0.257 209 K C -0.712 175.999 176.600 0.185 0.000 1.007 209 K CA -0.404 55.968 56.287 0.143 0.000 0.928 209 K CB 2.284 34.860 32.500 0.126 0.000 1.013 209 K HN 0.330 nan 8.250 nan 0.000 0.473 210 V N 1.409 121.441 119.914 0.197 0.000 2.888 210 V HA 0.620 4.712 4.120 -0.046 0.000 0.309 210 V C -1.066 175.226 176.094 0.330 0.000 1.114 210 V CA -0.476 61.984 62.300 0.266 0.000 0.940 210 V CB 1.453 33.447 31.823 0.285 0.000 1.021 210 V HN 1.105 nan 8.190 nan 0.000 0.426 211 C N 2.404 121.858 119.300 0.257 0.000 3.314 211 C HA 0.951 5.383 4.460 -0.046 0.000 0.344 211 C C -0.136 174.730 174.990 -0.208 0.000 1.461 211 C CA 0.075 59.133 59.018 0.065 0.000 1.249 211 C CB 1.107 28.852 27.740 0.008 0.000 1.632 211 C HN 1.314 nan 8.230 nan 0.000 0.452 212 T N -1.429 112.879 114.554 -0.410 0.000 2.918 212 T HA 0.595 4.918 4.350 -0.046 0.000 0.286 212 T C 0.774 175.344 174.700 -0.217 0.000 1.026 212 T CA -0.699 61.164 62.100 -0.395 0.000 1.031 212 T CB 1.066 69.593 68.868 -0.567 0.000 1.046 212 T HN 0.673 nan 8.240 nan 0.000 0.479 213 I N 0.730 121.191 120.570 -0.181 0.000 2.286 213 I HA -0.117 4.025 4.170 -0.046 0.000 0.248 213 I C 2.793 178.835 176.117 -0.126 0.000 1.115 213 I CA 1.446 62.656 61.300 -0.149 0.000 1.392 213 I CB -0.278 37.616 38.000 -0.177 0.000 1.065 213 I HN 0.904 nan 8.210 nan 0.000 0.418 214 E N 1.260 121.377 120.200 -0.137 0.000 2.070 214 E HA -0.295 4.027 4.350 -0.046 0.000 0.197 214 E C 1.578 178.128 176.600 -0.083 0.000 1.004 214 E CA 1.945 58.283 56.400 -0.104 0.000 0.805 214 E CB 0.052 29.685 29.700 -0.111 0.000 0.744 214 E HN 0.405 nan 8.360 nan 0.000 0.451 215 D N 0.034 120.370 120.400 -0.107 0.000 2.178 215 D HA -0.154 4.458 4.640 -0.046 0.000 0.202 215 D C 1.874 178.160 176.300 -0.024 0.000 0.974 215 D CA 0.828 54.791 54.000 -0.060 0.000 0.841 215 D CB -0.213 40.541 40.800 -0.075 0.000 0.953 215 D HN 0.272 nan 8.370 nan 0.000 0.478 216 M N -0.111 119.455 119.600 -0.056 0.000 2.117 216 M HA -0.126 4.326 4.480 -0.046 0.000 0.262 216 M C 1.864 178.171 176.300 0.012 0.000 1.065 216 M CA 1.223 56.502 55.300 -0.035 0.000 1.114 216 M CB 0.051 32.603 32.600 -0.079 0.000 1.361 216 M HN -0.049 nan 8.290 nan 0.000 0.408 217 I N 0.101 120.659 120.570 -0.020 0.000 2.226 217 I HA -0.257 3.886 4.170 -0.046 0.000 0.245 217 I C 2.597 178.718 176.117 0.007 0.000 1.100 217 I CA 1.228 62.520 61.300 -0.013 0.000 1.374 217 I CB -0.627 37.352 38.000 -0.035 0.000 1.057 217 I HN 0.349 nan 8.210 nan 0.000 0.413 218 A N 0.084 122.909 122.820 0.008 0.000 1.908 218 A HA -0.335 3.957 4.320 -0.046 0.000 0.218 218 A C 2.168 179.767 177.584 0.025 0.000 1.181 218 A CA 2.329 54.372 52.037 0.010 0.000 0.627 218 A CB -1.074 17.932 19.000 0.011 0.000 0.818 218 A HN 0.555 nan 8.150 nan 0.000 0.445 219 H N -0.529 118.522 119.070 -0.031 0.000 2.267 219 H HA -0.101 4.428 4.556 -0.045 0.000 0.297 219 H C 1.889 177.201 175.328 -0.026 0.000 1.080 219 H CA 2.285 58.318 56.048 -0.026 0.000 1.278 219 H CB -0.249 29.496 29.762 -0.029 0.000 1.365 219 H HN 0.114 nan 8.280 nan 0.000 0.489 220 V N 1.013 120.969 119.914 0.070 0.000 2.407 220 V HA -0.231 3.862 4.120 -0.046 0.000 0.248 220 V C 2.027 178.087 176.094 -0.057 0.000 1.055 220 V CA 2.250 64.551 62.300 0.002 0.000 1.049 220 V CB -0.467 31.377 31.823 0.035 0.000 0.662 220 V HN 0.555 nan 8.190 nan 0.000 0.455 221 E N -0.251 119.920 120.200 -0.048 0.000 2.265 221 E HA -0.224 4.098 4.350 -0.046 0.000 0.196 221 E C 2.172 178.728 176.600 -0.073 0.000 0.996 221 E CA 0.768 57.138 56.400 -0.050 0.000 0.832 221 E CB -0.149 29.530 29.700 -0.036 0.000 0.756 221 E HN 0.589 nan 8.360 nan 0.000 0.491 222 K N -0.027 120.302 120.400 -0.119 0.000 2.152 222 K HA -0.108 4.184 4.320 -0.046 0.000 0.206 222 K C 1.921 178.456 176.600 -0.109 0.000 1.048 222 K CA 1.448 57.658 56.287 -0.129 0.000 0.933 222 K CB 0.049 32.431 32.500 -0.197 0.000 0.721 222 K HN 0.028 nan 8.250 nan 0.000 0.447 223 T N 0.209 114.693 114.554 -0.116 0.000 3.021 223 T HA 0.023 4.345 4.350 -0.046 0.000 0.245 223 T C 1.146 175.815 174.700 -0.051 0.000 1.028 223 T CA 0.640 62.692 62.100 -0.079 0.000 1.139 223 T CB 0.220 69.041 68.868 -0.078 0.000 0.884 223 T HN 0.220 nan 8.240 nan 0.000 0.457 224 E N 0.536 120.708 120.200 -0.048 0.000 2.472 224 E HA 0.407 4.729 4.350 -0.046 0.000 0.196 224 E C 1.049 177.632 176.600 -0.030 0.000 1.033 224 E CA -0.016 56.365 56.400 -0.032 0.000 0.886 224 E CB 0.450 30.135 29.700 -0.026 0.000 0.944 224 E HN 0.458 nan 8.360 nan 0.000 0.492 225 G N 0.000 108.780 108.800 -0.034 0.000 5.446 225 G HA2 0.000 3.932 3.960 -0.046 0.000 0.244 225 G HA3 0.000 3.932 3.960 -0.046 0.000 0.244 225 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 225 G HN 0.000 nan 8.290 nan 0.000 0.925