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 3q1h_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMIISLIAAL AADRVIGMEN AMPWHLPADL AWFKRNTLNK PVIMGRKTFE DATA SEQUENCE SIGRPLPGRL NIVISSQPGT DERVTWAASI EEALAFAGNA EEVMVMGGGR DATA SEQUENCE VYKQFLDRAN RMYLTHIDAE VGGDTHFPDY EPDEWESVFS EFHDADEANS DATA SEQUENCE HSYCFEILER R 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.607 177.584 0.039 0.000 1.274 0 A CA 0.000 52.054 52.037 0.029 0.000 0.836 0 A CB 0.000 19.013 19.000 0.022 0.000 0.831 1 M N 3.254 122.881 119.600 0.044 0.000 2.248 1 M HA 0.303 4.794 4.480 0.018 0.000 0.345 1 M C -0.428 175.908 176.300 0.061 0.000 1.243 1 M CA 0.453 55.786 55.300 0.055 0.000 1.090 1 M CB 0.020 32.655 32.600 0.059 0.000 1.683 1 M HN 0.570 nan 8.290 nan 0.000 0.450 2 I N 6.685 127.298 120.570 0.071 0.000 2.436 2 I HA 0.108 4.289 4.170 0.018 0.000 0.289 2 I C -0.414 175.751 176.117 0.079 0.000 1.083 2 I CA 0.206 61.553 61.300 0.078 0.000 1.372 2 I CB 0.078 38.142 38.000 0.106 0.000 1.408 2 I HN 0.584 nan 8.210 nan 0.000 0.516 3 I N 6.234 126.850 120.570 0.078 0.000 2.359 3 I HA 0.224 4.404 4.170 0.018 0.000 0.284 3 I C -0.256 175.900 176.117 0.066 0.000 1.018 3 I CA -0.006 61.336 61.300 0.071 0.000 1.173 3 I CB 1.045 39.113 38.000 0.113 0.000 1.326 3 I HN 0.482 nan 8.210 nan 0.000 0.462 4 S N 7.180 122.903 115.700 0.038 0.000 2.449 4 S HA 0.567 5.048 4.470 0.018 0.000 0.310 4 S C -0.211 174.411 174.600 0.036 0.000 1.096 4 S CA -0.658 57.556 58.200 0.022 0.000 1.095 4 S CB 1.285 64.544 63.200 0.097 0.000 1.007 4 S HN 0.368 nan 8.310 nan 0.000 0.474 5 L N 3.972 125.210 121.223 0.026 0.000 2.290 5 L HA 0.533 4.883 4.340 0.018 0.000 0.284 5 L C -0.217 176.707 176.870 0.089 0.000 1.078 5 L CA -0.299 54.602 54.840 0.102 0.000 0.815 5 L CB 0.552 42.667 42.059 0.093 0.000 1.162 5 L HN 0.582 nan 8.230 nan 0.000 0.435 6 I N 3.444 124.120 120.570 0.177 0.000 2.418 6 I HA 0.756 4.937 4.170 0.018 0.000 0.287 6 I C -0.656 175.508 176.117 0.079 0.000 1.008 6 I CA -0.127 61.253 61.300 0.134 0.000 1.104 6 I CB 1.374 39.426 38.000 0.088 0.000 1.264 6 I HN 0.751 nan 8.210 nan 0.000 0.438 7 A N 5.606 128.376 122.820 -0.084 0.000 2.574 7 A HA 0.869 5.200 4.320 0.018 0.000 0.297 7 A C -1.489 175.990 177.584 -0.175 0.000 1.062 7 A CA -0.475 51.472 52.037 -0.148 0.000 0.686 7 A CB 1.546 20.238 19.000 -0.512 0.000 1.285 7 A HN 0.903 nan 8.150 nan 0.000 0.403 8 A N 1.477 124.246 122.820 -0.086 0.000 2.304 8 A HA 0.779 5.110 4.320 0.018 0.000 0.323 8 A C -0.764 176.748 177.584 -0.120 0.000 1.195 8 A CA -0.323 51.662 52.037 -0.086 0.000 0.826 8 A CB 0.289 19.286 19.000 -0.005 0.000 1.184 8 A HN 0.896 nan 8.150 nan 0.000 0.496 9 L N 1.663 122.791 121.223 -0.157 0.000 2.381 9 L HA 0.728 5.079 4.340 0.018 0.000 0.268 9 L C 0.159 177.020 176.870 -0.014 0.000 0.997 9 L CA -0.745 54.028 54.840 -0.112 0.000 0.818 9 L CB 2.305 44.246 42.059 -0.198 0.000 1.310 9 L HN 0.744 nan 8.230 nan 0.000 0.416 10 A N 2.754 125.576 122.820 0.003 0.000 2.316 10 A HA 0.785 5.116 4.320 0.018 0.000 0.324 10 A C 0.571 178.182 177.584 0.045 0.000 1.375 10 A CA 0.363 52.417 52.037 0.028 0.000 0.882 10 A CB 0.736 19.738 19.000 0.002 0.000 1.152 10 A HN 1.256 nan 8.150 nan 0.000 0.512 11 A N 2.446 125.311 122.820 0.076 0.000 5.295 11 A HA -0.285 4.046 4.320 0.018 0.000 0.313 11 A C 1.190 178.831 177.584 0.096 0.000 1.912 11 A CA 1.763 53.849 52.037 0.081 0.000 0.714 11 A CB -1.531 17.510 19.000 0.067 0.000 1.319 11 A HN 1.625 nan 8.150 nan 0.000 0.375 12 D N 0.827 121.294 120.400 0.112 0.000 2.368 12 D HA 0.204 4.855 4.640 0.018 0.000 0.218 12 D C 0.536 176.920 176.300 0.140 0.000 1.112 12 D CA 0.130 54.227 54.000 0.161 0.000 0.834 12 D CB -0.226 40.703 40.800 0.214 0.000 0.953 12 D HN 0.598 nan 8.370 nan 0.000 0.505 13 R N 0.301 120.816 120.500 0.024 0.000 2.349 13 R HA 0.436 4.787 4.340 0.018 0.000 0.299 13 R C -0.371 175.925 176.300 -0.007 0.000 1.027 13 R CA -0.745 55.306 56.100 -0.082 0.000 0.958 13 R CB 2.166 32.373 30.300 -0.155 0.000 1.047 13 R HN -0.085 nan 8.270 nan 0.000 0.468 14 V N 5.483 125.418 119.914 0.035 0.000 2.508 14 V HA 0.110 4.241 4.120 0.018 0.000 0.281 14 V C 0.650 176.765 176.094 0.035 0.000 1.041 14 V CA 0.039 62.388 62.300 0.082 0.000 1.016 14 V CB 0.709 32.659 31.823 0.210 0.000 0.984 14 V HN 0.580 nan 8.190 nan 0.000 0.478 15 I N 3.843 124.423 120.570 0.017 0.000 2.365 15 I HA 0.356 4.537 4.170 0.018 0.000 0.291 15 I C 1.144 177.271 176.117 0.016 0.000 1.004 15 I CA 0.015 61.316 61.300 0.001 0.000 1.311 15 I CB 1.163 39.150 38.000 -0.023 0.000 1.401 15 I HN 0.718 nan 8.210 nan 0.000 0.491 16 G N 7.906 116.712 108.800 0.009 0.000 2.396 16 G HA2 0.326 4.297 3.960 0.018 0.000 0.292 16 G HA3 0.326 4.297 3.960 0.018 0.000 0.292 16 G C 0.027 174.926 174.900 -0.002 0.000 1.106 16 G CA -0.581 44.525 45.100 0.010 0.000 1.055 16 G HN 0.359 nan 8.290 nan 0.000 0.424 17 M N 1.582 121.181 119.600 -0.001 0.000 2.274 17 M HA 0.216 4.707 4.480 0.018 0.000 0.344 17 M C 1.256 177.545 176.300 -0.018 0.000 1.161 17 M CA -0.410 54.884 55.300 -0.010 0.000 1.126 17 M CB 1.681 34.280 32.600 -0.003 0.000 1.522 17 M HN 0.759 nan 8.290 nan 0.000 0.461 18 E N 1.858 122.045 120.200 -0.022 0.000 2.072 18 E HA -0.130 4.231 4.350 0.018 0.000 0.190 18 E C 0.344 176.923 176.600 -0.034 0.000 0.982 18 E CA 0.623 57.006 56.400 -0.028 0.000 0.803 18 E CB 0.290 29.974 29.700 -0.026 0.000 0.755 18 E HN 0.657 nan 8.360 nan 0.000 0.453 19 N N -0.421 118.259 118.700 -0.033 0.000 2.492 19 N HA -0.010 4.741 4.740 0.018 0.000 0.260 19 N C 0.449 175.933 175.510 -0.043 0.000 1.215 19 N CA 0.673 53.705 53.050 -0.031 0.000 0.923 19 N CB 1.282 39.764 38.487 -0.009 0.000 1.092 19 N HN 0.211 nan 8.380 nan 0.000 0.448 20 A N 3.630 126.417 122.820 -0.055 0.000 1.873 20 A HA -0.165 4.166 4.320 0.018 0.000 0.218 20 A C 1.079 178.594 177.584 -0.114 0.000 1.193 20 A CA 1.241 53.233 52.037 -0.075 0.000 0.629 20 A CB -0.514 18.441 19.000 -0.075 0.000 0.826 20 A HN 0.735 nan 8.150 nan 0.000 0.447 21 M N 1.350 120.850 119.600 -0.168 0.000 2.143 21 M HA 0.271 4.761 4.480 0.018 0.000 0.348 21 M C -2.379 173.756 176.300 -0.274 0.000 1.375 21 M CA -2.516 52.571 55.300 -0.355 0.000 1.124 21 M CB 1.120 33.334 32.600 -0.643 0.000 1.669 21 M HN -0.028 nan 8.290 nan 0.000 0.469 22 P HA 0.177 nan 4.420 nan 0.000 0.225 22 P C -1.894 175.469 177.300 0.104 0.000 1.813 22 P CA 0.022 63.106 63.100 -0.026 0.000 1.013 22 P CB -0.942 30.763 31.700 0.008 0.000 1.961 23 W N 0.681 121.968 121.300 -0.021 0.000 3.083 23 W HA 0.487 5.156 4.660 0.015 0.000 0.333 23 W C -1.936 174.543 176.519 -0.066 0.000 1.217 23 W CA -2.213 55.145 57.345 0.023 0.000 1.170 23 W CB -0.019 29.483 29.460 0.070 0.000 1.437 23 W HN 0.166 nan 8.180 nan 0.000 0.557 24 H N 2.266 121.319 119.070 -0.028 0.000 2.718 24 H HA 0.528 5.093 4.556 0.016 0.000 0.295 24 H C -1.249 173.720 175.328 -0.597 0.000 1.051 24 H CA -0.945 54.844 56.048 -0.432 0.000 1.260 24 H CB 1.106 30.407 29.762 -0.768 0.000 1.403 24 H HN 0.365 nan 8.280 nan 0.000 0.488 25 L N 7.856 128.725 121.223 -0.590 0.000 2.290 25 L HA 0.341 4.692 4.340 0.018 0.000 0.284 25 L C -2.175 174.439 176.870 -0.426 0.000 1.078 25 L CA -1.834 52.454 54.840 -0.920 0.000 0.815 25 L CB 0.686 41.969 42.059 -1.293 0.000 1.162 25 L HN 0.610 nan 8.230 nan 0.000 0.435 26 P HA 0.114 nan 4.420 nan 0.000 0.270 26 P C 0.050 177.283 177.300 -0.113 0.000 1.223 26 P CA -0.058 63.009 63.100 -0.055 0.000 0.785 26 P CB 0.649 32.401 31.700 0.086 0.000 0.923 27 A N 2.447 125.240 122.820 -0.045 0.000 1.940 27 A HA -0.215 4.116 4.320 0.018 0.000 0.219 27 A C 1.547 179.145 177.584 0.024 0.000 1.176 27 A CA 2.145 54.163 52.037 -0.030 0.000 0.631 27 A CB -1.319 17.680 19.000 -0.001 0.000 0.814 27 A HN 0.682 nan 8.150 nan 0.000 0.446 28 D N -0.574 119.879 120.400 0.088 0.000 2.363 28 D HA 0.013 4.664 4.640 0.018 0.000 0.226 28 D C 1.066 177.508 176.300 0.236 0.000 1.020 28 D CA 0.407 54.523 54.000 0.194 0.000 0.892 28 D CB -0.309 40.629 40.800 0.230 0.000 0.900 28 D HN 0.478 nan 8.370 nan 0.000 0.531 29 L N -0.474 120.707 121.223 -0.070 0.000 2.858 29 L HA 0.409 4.760 4.340 0.018 0.000 0.251 29 L C 2.133 178.581 176.870 -0.704 0.000 1.149 29 L CA 0.112 54.648 54.840 -0.505 0.000 0.955 29 L CB 0.226 41.927 42.059 -0.596 0.000 1.289 29 L HN -0.007 nan 8.230 nan 0.000 0.542 30 A N 1.497 124.105 122.820 -0.353 0.000 1.986 30 A HA -0.213 4.117 4.320 0.018 0.000 0.220 30 A C 2.035 179.476 177.584 -0.239 0.000 1.171 30 A CA 1.762 53.618 52.037 -0.301 0.000 0.640 30 A CB -0.687 18.231 19.000 -0.138 0.000 0.811 30 A HN 0.729 nan 8.150 nan 0.000 0.451 31 W N -1.783 119.483 121.300 -0.057 0.000 2.342 31 W HA -0.210 4.462 4.660 0.020 0.000 0.297 31 W C 1.692 178.225 176.519 0.023 0.000 1.213 31 W CA 1.039 58.376 57.345 -0.013 0.000 1.251 31 W CB -1.303 28.166 29.460 0.014 0.000 1.136 31 W HN 0.351 nan 8.180 nan 0.000 0.526 32 F N 2.848 122.189 119.950 -1.015 0.000 2.365 32 F HA -0.029 4.508 4.527 0.017 0.000 0.300 32 F C 2.591 178.171 175.800 -0.366 0.000 1.090 32 F CA 1.794 59.293 58.000 -0.835 0.000 1.408 32 F CB -0.526 37.723 39.000 -1.253 0.000 1.060 32 F HN -0.199 nan 8.300 nan 0.000 0.534 33 K N 0.422 120.556 120.400 -0.443 0.000 2.074 33 K HA -0.235 4.096 4.320 0.018 0.000 0.209 33 K C 2.244 178.706 176.600 -0.231 0.000 1.048 33 K CA 1.711 57.812 56.287 -0.309 0.000 0.926 33 K CB -0.105 32.240 32.500 -0.258 0.000 0.713 33 K HN 0.263 nan 8.250 nan 0.000 0.444 34 R N 0.300 120.704 120.500 -0.161 0.000 2.105 34 R HA -0.091 4.260 4.340 0.018 0.000 0.239 34 R C 2.117 178.340 176.300 -0.128 0.000 1.135 34 R CA 1.559 57.606 56.100 -0.090 0.000 0.967 34 R CB -0.391 29.907 30.300 -0.003 0.000 0.861 34 R HN 0.361 nan 8.270 nan 0.000 0.442 35 N N 0.160 118.734 118.700 -0.210 0.000 2.223 35 N HA -0.126 4.625 4.740 0.018 0.000 0.185 35 N C 1.712 177.033 175.510 -0.315 0.000 1.016 35 N CA 1.904 54.816 53.050 -0.230 0.000 0.863 35 N CB -0.119 38.231 38.487 -0.229 0.000 0.983 35 N HN 0.396 nan 8.380 nan 0.000 0.429 36 T N -0.941 113.336 114.554 -0.461 0.000 3.085 36 T HA 0.108 4.469 4.350 0.018 0.000 0.263 36 T C 2.026 176.615 174.700 -0.186 0.000 1.127 36 T CA 0.129 62.022 62.100 -0.344 0.000 1.103 36 T CB -0.281 68.380 68.868 -0.346 0.000 0.921 36 T HN 0.091 nan 8.240 nan 0.000 0.510 37 L N 2.148 123.285 121.223 -0.144 0.000 2.191 37 L HA -0.029 4.322 4.340 0.018 0.000 0.212 37 L C 2.501 179.324 176.870 -0.079 0.000 1.103 37 L CA 1.331 56.113 54.840 -0.097 0.000 0.769 37 L CB -0.683 41.333 42.059 -0.072 0.000 0.908 37 L HN 0.501 nan 8.230 nan 0.000 0.438 38 N N -1.036 117.622 118.700 -0.070 0.000 2.280 38 N HA -0.025 4.726 4.740 0.018 0.000 0.192 38 N C 0.128 175.609 175.510 -0.047 0.000 1.109 38 N CA 0.027 53.047 53.050 -0.049 0.000 0.855 38 N CB 0.184 38.653 38.487 -0.030 0.000 0.974 38 N HN 0.028 nan 8.380 nan 0.000 0.482 39 K N 2.006 122.368 120.400 -0.063 0.000 2.276 39 K HA 0.394 4.725 4.320 0.018 0.000 0.283 39 K C -2.401 174.161 176.600 -0.063 0.000 1.044 39 K CA -2.219 54.038 56.287 -0.050 0.000 0.944 39 K CB 0.823 33.294 32.500 -0.048 0.000 1.012 39 K HN 0.103 nan 8.250 nan 0.000 0.472 40 P HA 0.048 nan 4.420 nan 0.000 0.269 40 P C -0.522 176.725 177.300 -0.088 0.000 1.215 40 P CA -0.237 62.824 63.100 -0.065 0.000 0.780 40 P CB 0.581 32.258 31.700 -0.039 0.000 0.898 41 V N 4.129 123.975 119.914 -0.113 0.000 2.604 41 V HA 0.427 4.558 4.120 0.018 0.000 0.305 41 V C 0.153 176.158 176.094 -0.149 0.000 1.043 41 V CA -0.469 61.750 62.300 -0.135 0.000 0.888 41 V CB 1.617 33.355 31.823 -0.140 0.000 0.995 41 V HN 0.368 nan 8.190 nan 0.000 0.429 42 I N 6.307 126.779 120.570 -0.164 0.000 2.433 42 I HA 0.661 4.842 4.170 0.018 0.000 0.292 42 I C -0.248 175.772 176.117 -0.161 0.000 1.001 42 I CA -0.381 60.822 61.300 -0.161 0.000 1.119 42 I CB 1.640 39.530 38.000 -0.183 0.000 1.289 42 I HN 0.692 nan 8.210 nan 0.000 0.438 43 M N 4.055 123.575 119.600 -0.134 0.000 2.644 43 M HA 0.720 5.210 4.480 0.018 0.000 0.273 43 M C -0.564 175.694 176.300 -0.070 0.000 1.253 43 M CA -0.706 54.527 55.300 -0.111 0.000 0.852 43 M CB 1.882 34.430 32.600 -0.086 0.000 1.708 43 M HN 0.460 nan 8.290 nan 0.000 0.471 44 G N 0.573 109.345 108.800 -0.046 0.000 2.599 44 G HA2 0.317 4.288 3.960 0.018 0.000 0.264 44 G HA3 0.317 4.288 3.960 0.018 0.000 0.264 44 G C 0.256 175.189 174.900 0.054 0.000 1.200 44 G CA -0.498 44.604 45.100 0.004 0.000 0.896 44 G HN 1.015 nan 8.290 nan 0.000 0.536 45 R N -0.053 120.511 120.500 0.107 0.000 2.091 45 R HA -0.092 4.259 4.340 0.018 0.000 0.238 45 R C 2.258 178.675 176.300 0.196 0.000 1.136 45 R CA 1.732 57.955 56.100 0.204 0.000 0.959 45 R CB -0.241 30.194 30.300 0.225 0.000 0.856 45 R HN 0.568 nan 8.270 nan 0.000 0.437 46 K N -0.738 119.731 120.400 0.115 0.000 2.097 46 K HA -0.052 4.279 4.320 0.018 0.000 0.205 46 K C 2.007 178.645 176.600 0.062 0.000 1.050 46 K CA 1.805 58.140 56.287 0.081 0.000 0.938 46 K CB -0.012 32.519 32.500 0.051 0.000 0.718 46 K HN 0.211 nan 8.250 nan 0.000 0.442 47 T N 1.101 115.690 114.554 0.058 0.000 2.777 47 T HA -0.142 4.219 4.350 0.018 0.000 0.266 47 T C 1.421 176.158 174.700 0.062 0.000 1.040 47 T CA 1.063 63.184 62.100 0.034 0.000 1.141 47 T CB -0.288 68.582 68.868 0.003 0.000 0.868 47 T HN 0.182 nan 8.240 nan 0.000 0.444 48 F N 2.166 122.090 119.950 -0.043 0.000 2.134 48 F HA -0.045 4.494 4.527 0.019 0.000 0.299 48 F C 2.182 177.978 175.800 -0.006 0.000 1.097 48 F CA 1.190 59.161 58.000 -0.049 0.000 1.264 48 F CB -0.353 38.600 39.000 -0.079 0.000 1.001 48 F HN 0.187 nan 8.300 nan 0.000 0.479 49 E N -0.238 119.933 120.200 -0.049 0.000 2.110 49 E HA -0.220 4.140 4.350 0.018 0.000 0.193 49 E C 2.379 178.883 176.600 -0.159 0.000 0.988 49 E CA 1.606 57.927 56.400 -0.131 0.000 0.804 49 E CB -0.372 29.335 29.700 0.012 0.000 0.745 49 E HN 0.520 nan 8.360 nan 0.000 0.458 50 S N 0.706 116.348 115.700 -0.097 0.000 2.402 50 S HA -0.102 4.379 4.470 0.018 0.000 0.229 50 S C 2.019 176.550 174.600 -0.115 0.000 1.021 50 S CA 0.641 58.792 58.200 -0.081 0.000 0.974 50 S CB -0.343 62.832 63.200 -0.041 0.000 0.800 50 S HN 0.178 nan 8.310 nan 0.000 0.484 51 I N 1.381 121.854 120.570 -0.161 0.000 2.406 51 I HA 0.141 4.322 4.170 0.018 0.000 0.249 51 I C 2.278 178.265 176.117 -0.216 0.000 1.122 51 I CA 0.852 62.053 61.300 -0.165 0.000 1.431 51 I CB -0.791 37.123 38.000 -0.144 0.000 1.087 51 I HN 0.578 nan 8.210 nan 0.000 0.424 52 G N 1.913 110.502 108.800 -0.352 0.000 2.176 52 G HA2 -0.269 3.701 3.960 0.018 0.000 0.253 52 G HA3 -0.269 3.701 3.960 0.018 0.000 0.253 52 G C 0.385 175.106 174.900 -0.298 0.000 0.979 52 G CA 0.358 45.273 45.100 -0.309 0.000 0.641 52 G HN 0.601 nan 8.290 nan 0.000 0.530 53 R N -2.005 118.290 120.500 -0.343 0.000 2.828 53 R HA 0.485 4.835 4.340 0.018 0.000 0.280 53 R C -3.564 172.727 176.300 -0.014 0.000 1.020 53 R CA -1.405 54.607 56.100 -0.146 0.000 0.855 53 R CB -0.061 30.199 30.300 -0.067 0.000 1.278 53 R HN 0.045 nan 8.270 nan 0.000 0.495 54 P HA 0.202 nan 4.420 nan 0.000 0.274 54 P C -0.681 176.640 177.300 0.034 0.000 1.231 54 P CA -0.615 62.573 63.100 0.147 0.000 0.790 54 P CB 0.406 32.161 31.700 0.092 0.000 0.951 55 L N 4.725 125.951 121.223 0.005 0.000 2.462 55 L HA 0.221 4.572 4.340 0.018 0.000 0.272 55 L C -1.912 174.937 176.870 -0.035 0.000 1.166 55 L CA -0.826 53.995 54.840 -0.033 0.000 0.880 55 L CB -0.861 41.160 42.059 -0.062 0.000 1.142 55 L HN 0.308 nan 8.230 nan 0.000 0.473 56 P HA 0.230 nan 4.420 nan 0.000 0.272 56 P C 0.726 178.004 177.300 -0.037 0.000 1.223 56 P CA 0.062 63.144 63.100 -0.030 0.000 0.784 56 P CB 0.814 32.498 31.700 -0.026 0.000 0.923 57 G N 0.851 109.631 108.800 -0.034 0.000 2.153 57 G HA2 -0.230 3.740 3.960 0.018 0.000 0.252 57 G HA3 -0.230 3.740 3.960 0.018 0.000 0.252 57 G C 0.026 174.901 174.900 -0.042 0.000 0.994 57 G CA 0.282 45.361 45.100 -0.035 0.000 0.698 57 G HN 0.894 nan 8.290 nan 0.000 0.521 58 R N -1.709 118.761 120.500 -0.050 0.000 2.710 58 R HA 0.683 5.034 4.340 0.018 0.000 0.270 58 R C -0.790 175.467 176.300 -0.071 0.000 1.021 58 R CA -1.298 54.767 56.100 -0.059 0.000 0.889 58 R CB 0.942 31.200 30.300 -0.070 0.000 1.243 58 R HN 0.556 nan 8.270 nan 0.000 0.464 59 L N 1.906 123.085 121.223 -0.074 0.000 2.477 59 L HA 0.212 4.563 4.340 0.018 0.000 0.272 59 L C -0.650 176.140 176.870 -0.132 0.000 1.157 59 L CA 0.535 55.315 54.840 -0.099 0.000 0.889 59 L CB 0.070 42.082 42.059 -0.078 0.000 1.158 59 L HN 0.561 nan 8.230 nan 0.000 0.473 60 N N 6.643 125.235 118.700 -0.181 0.000 2.425 60 N HA 0.403 5.153 4.740 0.018 0.000 0.268 60 N C -1.028 174.266 175.510 -0.361 0.000 0.991 60 N CA -0.439 52.466 53.050 -0.241 0.000 0.931 60 N CB 1.454 39.797 38.487 -0.239 0.000 1.130 60 N HN 0.514 nan 8.380 nan 0.000 0.493 61 I N 2.385 122.756 120.570 -0.330 0.000 2.389 61 I HA 0.302 4.483 4.170 0.018 0.000 0.288 61 I C -0.374 175.493 176.117 -0.416 0.000 0.999 61 I CA -0.848 60.228 61.300 -0.373 0.000 1.129 61 I CB 1.862 39.760 38.000 -0.171 0.000 1.288 61 I HN 0.037 nan 8.210 nan 0.000 0.444 62 V N 7.207 126.737 119.914 -0.640 0.000 2.448 62 V HA 0.442 4.573 4.120 0.018 0.000 0.295 62 V C 0.094 176.034 176.094 -0.256 0.000 1.025 62 V CA -0.576 61.364 62.300 -0.599 0.000 0.859 62 V CB 1.937 33.012 31.823 -1.247 0.000 0.988 62 V HN 0.480 nan 8.190 nan 0.000 0.431 63 I N 3.997 124.529 120.570 -0.063 0.000 2.325 63 I HA 0.532 4.713 4.170 0.018 0.000 0.291 63 I C 0.281 176.475 176.117 0.130 0.000 1.019 63 I CA 0.459 61.799 61.300 0.068 0.000 1.302 63 I CB 1.371 39.420 38.000 0.082 0.000 1.401 63 I HN 0.671 nan 8.210 nan 0.000 0.485 64 S N 3.006 118.821 115.700 0.191 0.000 2.535 64 S HA 0.254 4.735 4.470 0.018 0.000 0.272 64 S C 0.469 175.148 174.600 0.131 0.000 1.149 64 S CA -0.472 57.844 58.200 0.194 0.000 0.888 64 S CB 1.670 65.069 63.200 0.332 0.000 1.110 64 S HN 0.674 nan 8.310 nan 0.000 0.463 65 S N 2.503 118.252 115.700 0.082 0.000 2.593 65 S HA 0.249 4.729 4.470 0.018 0.000 0.217 65 S C 0.356 174.970 174.600 0.023 0.000 0.966 65 S CA -0.134 58.095 58.200 0.048 0.000 0.914 65 S CB -0.092 63.128 63.200 0.034 0.000 0.776 65 S HN 0.619 nan 8.310 nan 0.000 0.523 66 Q N 1.598 121.407 119.800 0.015 0.000 2.241 66 Q HA 0.567 4.918 4.340 0.018 0.000 0.262 66 Q C -2.878 173.046 176.000 -0.126 0.000 1.014 66 Q CA -2.394 53.383 55.803 -0.043 0.000 0.885 66 Q CB 0.333 29.047 28.738 -0.039 0.000 1.311 66 Q HN 0.124 nan 8.270 nan 0.000 0.461 67 P HA 0.075 nan 4.420 nan 0.000 0.268 67 P C -0.098 176.837 177.300 -0.608 0.000 1.205 67 P CA 0.045 62.971 63.100 -0.290 0.000 0.771 67 P CB 0.355 31.929 31.700 -0.210 0.000 0.858 68 G N 0.848 109.055 108.800 -0.989 0.000 2.491 68 G HA2 0.310 4.281 3.960 0.018 0.000 0.238 68 G HA3 0.310 4.281 3.960 0.018 0.000 0.238 68 G C 0.583 174.813 174.900 -1.117 0.000 1.277 68 G CA -0.124 43.656 45.100 -2.200 0.000 0.851 68 G HN 0.561 nan 8.290 nan 0.000 0.573 69 T N -2.265 111.767 114.554 -0.870 0.000 3.145 69 T HA 0.271 4.631 4.350 0.018 0.000 0.281 69 T C -0.137 174.656 174.700 0.156 0.000 1.003 69 T CA -0.201 61.797 62.100 -0.171 0.000 0.901 69 T CB 0.552 69.403 68.868 -0.027 0.000 1.112 69 T HN 0.420 nan 8.240 nan 0.000 0.535 70 D N 0.644 121.250 120.400 0.343 0.000 2.613 70 D HA 0.186 4.837 4.640 0.018 0.000 0.230 70 D C 0.491 177.013 176.300 0.370 0.000 1.365 70 D CA -0.291 53.945 54.000 0.394 0.000 0.976 70 D CB 1.968 43.109 40.800 0.568 0.000 1.415 70 D HN -0.140 nan 8.370 nan 0.000 0.589 71 E N 1.897 122.213 120.200 0.194 0.000 2.333 71 E HA -0.086 4.275 4.350 0.018 0.000 0.198 71 E C 1.307 177.963 176.600 0.092 0.000 1.007 71 E CA 0.572 57.052 56.400 0.134 0.000 0.845 71 E CB 0.284 30.026 29.700 0.070 0.000 0.766 71 E HN 0.479 nan 8.360 nan 0.000 0.507 72 R N 0.494 121.049 120.500 0.090 0.000 2.235 72 R HA -0.009 4.342 4.340 0.018 0.000 0.213 72 R C 1.207 177.471 176.300 -0.060 0.000 1.059 72 R CA 0.361 56.477 56.100 0.027 0.000 0.997 72 R CB 0.140 30.474 30.300 0.055 0.000 0.884 72 R HN 0.028 nan 8.270 nan 0.000 0.462 73 V N -2.985 116.852 119.914 -0.129 0.000 3.019 73 V HA 0.485 4.616 4.120 0.018 0.000 0.317 73 V C -0.192 175.611 176.094 -0.484 0.000 1.094 73 V CA -0.878 61.177 62.300 -0.407 0.000 1.000 73 V CB 2.178 33.527 31.823 -0.789 0.000 1.060 73 V HN -0.198 nan 8.190 nan 0.000 0.443 74 T N 2.700 116.887 114.554 -0.612 0.000 2.767 74 T HA 0.489 4.849 4.350 0.018 0.000 0.288 74 T C -1.030 173.223 174.700 -0.745 0.000 0.963 74 T CA 0.305 62.029 62.100 -0.626 0.000 1.019 74 T CB 0.521 68.927 68.868 -0.770 0.000 0.923 74 T HN 0.707 nan 8.240 nan 0.000 0.468 75 W N 2.209 123.292 121.300 -0.361 0.000 2.433 75 W HA 0.659 5.329 4.660 0.016 0.000 0.315 75 W C 0.037 176.532 176.519 -0.040 0.000 1.087 75 W CA -0.680 56.550 57.345 -0.191 0.000 1.205 75 W CB 0.983 30.366 29.460 -0.129 0.000 1.288 75 W HN 0.714 nan 8.180 nan 0.000 0.504 76 A N 1.527 124.485 122.820 0.229 0.000 2.401 76 A HA 0.820 5.151 4.320 0.018 0.000 0.310 76 A C 0.160 177.871 177.584 0.211 0.000 1.075 76 A CA -0.302 51.922 52.037 0.313 0.000 0.746 76 A CB 1.626 20.832 19.000 0.343 0.000 1.277 76 A HN 0.842 nan 8.150 nan 0.000 0.425 77 A N 0.587 123.506 122.820 0.165 0.000 2.267 77 A HA 0.537 4.868 4.320 0.018 0.000 0.213 77 A C 0.879 178.502 177.584 0.064 0.000 1.192 77 A CA 1.087 53.188 52.037 0.106 0.000 0.851 77 A CB -0.363 18.685 19.000 0.080 0.000 0.881 77 A HN 1.942 nan 8.150 nan 0.000 0.494 78 S N -1.553 114.181 115.700 0.056 0.000 2.596 78 S HA 0.430 4.911 4.470 0.018 0.000 0.270 78 S C 0.620 175.214 174.600 -0.010 0.000 1.155 78 S CA -0.099 58.103 58.200 0.003 0.000 0.827 78 S CB 0.384 63.570 63.200 -0.024 0.000 1.130 78 S HN 0.767 nan 8.310 nan 0.000 0.467 79 I N -1.053 119.446 120.570 -0.118 0.000 2.493 79 I HA 0.100 4.281 4.170 0.018 0.000 0.254 79 I C 1.805 177.836 176.117 -0.143 0.000 1.160 79 I CA 1.255 62.405 61.300 -0.250 0.000 1.445 79 I CB -0.711 36.765 38.000 -0.873 0.000 1.086 79 I HN 0.664 nan 8.210 nan 0.000 0.433 80 E N 1.213 121.339 120.200 -0.122 0.000 2.072 80 E HA -0.214 4.147 4.350 0.018 0.000 0.191 80 E C 2.152 178.722 176.600 -0.050 0.000 0.985 80 E CA 1.493 57.848 56.400 -0.075 0.000 0.801 80 E CB -0.310 29.344 29.700 -0.077 0.000 0.750 80 E HN 0.725 nan 8.360 nan 0.000 0.452 81 E N 0.229 120.400 120.200 -0.048 0.000 2.072 81 E HA -0.187 4.173 4.350 0.018 0.000 0.191 81 E C 1.978 178.571 176.600 -0.011 0.000 0.985 81 E CA 0.932 57.271 56.400 -0.102 0.000 0.801 81 E CB -0.084 29.588 29.700 -0.046 0.000 0.750 81 E HN 0.250 nan 8.360 nan 0.000 0.452 82 A N 1.160 124.070 122.820 0.150 0.000 1.883 82 A HA -0.186 4.145 4.320 0.018 0.000 0.217 82 A C 2.204 179.926 177.584 0.229 0.000 1.186 82 A CA 1.284 53.484 52.037 0.270 0.000 0.624 82 A CB -0.766 18.405 19.000 0.285 0.000 0.822 82 A HN 0.320 nan 8.150 nan 0.000 0.444 83 L N -0.893 120.444 121.223 0.191 0.000 2.083 83 L HA -0.205 4.146 4.340 0.018 0.000 0.209 83 L C 3.098 180.013 176.870 0.075 0.000 1.083 83 L CA 0.963 55.897 54.840 0.157 0.000 0.752 83 L CB -0.535 41.623 42.059 0.165 0.000 0.899 83 L HN 0.469 nan 8.230 nan 0.000 0.433 84 A N -0.149 122.665 122.820 -0.010 0.000 1.902 84 A HA -0.220 4.111 4.320 0.018 0.000 0.217 84 A C 1.981 179.529 177.584 -0.060 0.000 1.181 84 A CA 1.483 53.466 52.037 -0.091 0.000 0.623 84 A CB -0.757 18.112 19.000 -0.219 0.000 0.818 84 A HN 0.303 nan 8.150 nan 0.000 0.443 85 F N 0.202 120.161 119.950 0.016 0.000 2.269 85 F HA -0.057 4.481 4.527 0.018 0.000 0.301 85 F C 2.649 178.447 175.800 -0.004 0.000 1.082 85 F CA 0.492 58.493 58.000 0.001 0.000 1.360 85 F CB -0.568 38.425 39.000 -0.012 0.000 1.041 85 F HN 0.261 nan 8.300 nan 0.000 0.512 86 A N -0.142 122.787 122.820 0.182 0.000 2.121 86 A HA 0.280 4.611 4.320 0.018 0.000 0.218 86 A C 2.156 179.786 177.584 0.075 0.000 1.154 86 A CA 1.114 53.212 52.037 0.101 0.000 0.679 86 A CB -1.301 17.746 19.000 0.078 0.000 0.795 86 A HN 0.532 nan 8.150 nan 0.000 0.458 87 G N 0.986 109.829 108.800 0.072 0.000 2.622 87 G HA2 -0.443 3.528 3.960 0.018 0.000 0.307 87 G HA3 -0.443 3.528 3.960 0.018 0.000 0.307 87 G C 0.474 175.398 174.900 0.040 0.000 1.226 87 G CA 0.647 45.777 45.100 0.050 0.000 0.997 87 G HN 1.234 nan 8.290 nan 0.000 0.551 88 N N 1.872 120.593 118.700 0.036 0.000 2.279 88 N HA 0.519 5.270 4.740 0.018 0.000 0.226 88 N C 0.681 176.212 175.510 0.035 0.000 1.126 88 N CA 1.051 54.120 53.050 0.033 0.000 0.846 88 N CB -0.196 38.308 38.487 0.028 0.000 1.050 88 N HN 1.309 nan 8.380 nan 0.000 0.502 89 A N 0.672 123.514 122.820 0.036 0.000 2.540 89 A HA 0.030 4.361 4.320 0.018 0.000 0.239 89 A C 1.295 178.905 177.584 0.043 0.000 1.061 89 A CA -0.089 51.969 52.037 0.035 0.000 0.758 89 A CB 0.162 19.179 19.000 0.029 0.000 0.991 89 A HN 0.397 nan 8.150 nan 0.000 0.502 90 E N 0.885 121.114 120.200 0.048 0.000 2.110 90 E HA -0.097 4.264 4.350 0.018 0.000 0.193 90 E C 0.622 177.267 176.600 0.075 0.000 0.988 90 E CA 1.865 58.302 56.400 0.063 0.000 0.804 90 E CB 0.163 29.907 29.700 0.072 0.000 0.745 90 E HN 0.770 nan 8.360 nan 0.000 0.458 91 E N -1.156 119.088 120.200 0.074 0.000 2.366 91 E HA 0.446 4.807 4.350 0.018 0.000 0.278 91 E C -1.724 174.908 176.600 0.054 0.000 0.923 91 E CA -0.798 55.655 56.400 0.088 0.000 0.761 91 E CB 1.905 31.692 29.700 0.145 0.000 1.231 91 E HN -0.086 nan 8.360 nan 0.000 0.443 92 V N 4.060 124.000 119.914 0.043 0.000 2.735 92 V HA 0.455 4.586 4.120 0.018 0.000 0.310 92 V C -0.436 175.647 176.094 -0.019 0.000 1.061 92 V CA -0.674 61.623 62.300 -0.005 0.000 0.913 92 V CB 1.892 33.702 31.823 -0.023 0.000 1.005 92 V HN 0.754 nan 8.190 nan 0.000 0.428 93 M N 4.191 123.756 119.600 -0.057 0.000 2.114 93 M HA 0.504 4.995 4.480 0.018 0.000 0.332 93 M C -0.968 175.254 176.300 -0.130 0.000 1.014 93 M CA -0.587 54.680 55.300 -0.055 0.000 0.956 93 M CB 1.770 34.319 32.600 -0.084 0.000 1.551 93 M HN 0.343 nan 8.290 nan 0.000 0.427 94 V N 5.716 125.545 119.914 -0.142 0.000 2.364 94 V HA 0.307 4.438 4.120 0.018 0.000 0.272 94 V C 0.616 176.693 176.094 -0.028 0.000 1.036 94 V CA -0.322 61.840 62.300 -0.231 0.000 0.880 94 V CB 0.987 32.538 31.823 -0.454 0.000 0.991 94 V HN 0.979 nan 8.190 nan 0.000 0.460 95 M N 2.866 122.404 119.600 -0.102 0.000 2.692 95 M HA 0.715 5.206 4.480 0.018 0.000 0.372 95 M C 0.462 176.670 176.300 -0.153 0.000 1.192 95 M CA -0.206 55.086 55.300 -0.013 0.000 0.928 95 M CB 0.935 33.500 32.600 -0.058 0.000 1.366 95 M HN 0.726 nan 8.290 nan 0.000 0.517 96 G N -0.004 108.432 108.800 -0.607 0.000 2.462 96 G HA2 0.206 4.177 3.960 0.018 0.000 0.685 96 G HA3 0.206 4.177 3.960 0.018 0.000 0.685 96 G C -0.537 174.133 174.900 -0.385 0.000 1.295 96 G CA -0.698 43.927 45.100 -0.792 0.000 0.941 96 G HN 0.611 nan 8.290 nan 0.000 0.554 97 G N -1.043 107.606 108.800 -0.250 0.000 2.574 97 G HA2 0.624 4.595 3.960 0.018 0.000 0.248 97 G HA3 0.624 4.595 3.960 0.018 0.000 0.248 97 G C 1.631 176.400 174.900 -0.218 0.000 1.422 97 G CA 0.839 45.816 45.100 -0.205 0.000 1.051 97 G HN 1.946 nan 8.290 nan 0.000 0.560 98 G N -0.146 108.692 108.800 0.063 0.000 2.556 98 G HA2 -0.331 3.640 3.960 0.018 0.000 0.220 98 G HA3 -0.331 3.640 3.960 0.018 0.000 0.220 98 G C 1.818 176.769 174.900 0.085 0.000 1.156 98 G CA 1.522 46.734 45.100 0.187 0.000 0.766 98 G HN 0.638 nan 8.290 nan 0.000 0.583 99 R N 0.465 120.984 120.500 0.032 0.000 2.096 99 R HA -0.035 4.316 4.340 0.018 0.000 0.235 99 R C 2.396 178.704 176.300 0.013 0.000 1.127 99 R CA 1.888 58.001 56.100 0.022 0.000 0.968 99 R CB -0.756 29.555 30.300 0.018 0.000 0.861 99 R HN 0.303 nan 8.270 nan 0.000 0.440 100 V N 0.920 120.812 119.914 -0.037 0.000 2.358 100 V HA -0.215 3.915 4.120 0.018 0.000 0.246 100 V C 2.162 178.325 176.094 0.114 0.000 1.047 100 V CA 1.613 63.923 62.300 0.017 0.000 1.035 100 V CB -0.801 30.973 31.823 -0.081 0.000 0.658 100 V HN 0.204 nan 8.190 nan 0.000 0.452 101 Y N 0.867 121.214 120.300 0.079 0.000 2.128 101 Y HA -0.252 4.306 4.550 0.015 0.000 0.284 101 Y C 2.523 178.388 175.900 -0.058 0.000 1.154 101 Y CA 1.813 59.901 58.100 -0.020 0.000 1.149 101 Y CB -0.782 37.545 38.460 -0.221 0.000 0.976 101 Y HN 0.187 nan 8.280 nan 0.000 0.505 102 K N 0.271 120.718 120.400 0.078 0.000 2.032 102 K HA -0.243 4.088 4.320 0.018 0.000 0.209 102 K C 1.997 178.622 176.600 0.042 0.000 1.048 102 K CA 1.884 58.184 56.287 0.021 0.000 0.927 102 K CB -0.178 32.328 32.500 0.010 0.000 0.712 102 K HN 0.397 nan 8.250 nan 0.000 0.441 103 Q N -1.066 118.756 119.800 0.037 0.000 2.224 103 Q HA -0.111 4.240 4.340 0.018 0.000 0.203 103 Q C 1.535 177.479 176.000 -0.093 0.000 0.970 103 Q CA 1.232 57.007 55.803 -0.046 0.000 0.865 103 Q CB 0.065 28.740 28.738 -0.105 0.000 0.922 103 Q HN 0.313 nan 8.270 nan 0.000 0.445 104 F N -0.492 119.477 119.950 0.033 0.000 2.776 104 F HA -0.012 4.525 4.527 0.017 0.000 0.300 104 F C 1.672 177.521 175.800 0.081 0.000 1.116 104 F CA -0.199 57.835 58.000 0.056 0.000 1.375 104 F CB 0.288 39.329 39.000 0.069 0.000 1.109 104 F HN 0.078 nan 8.300 nan 0.000 0.585 105 L N 0.385 121.740 121.223 0.219 0.000 2.012 105 L HA -0.241 4.109 4.340 0.018 0.000 0.210 105 L C 1.832 178.854 176.870 0.253 0.000 1.073 105 L CA 2.013 56.978 54.840 0.209 0.000 0.748 105 L CB -0.777 41.357 42.059 0.124 0.000 0.891 105 L HN -0.051 nan 8.230 nan 0.000 0.431 106 D N -0.609 119.892 120.400 0.168 0.000 2.144 106 D HA -0.161 4.490 4.640 0.018 0.000 0.199 106 D C 2.354 178.728 176.300 0.123 0.000 0.984 106 D CA 1.231 55.309 54.000 0.131 0.000 0.834 106 D CB -0.040 40.802 40.800 0.069 0.000 0.955 106 D HN 0.392 nan 8.370 nan 0.000 0.465 107 R N 0.426 121.013 120.500 0.145 0.000 2.127 107 R HA 0.235 4.586 4.340 0.018 0.000 0.217 107 R C 1.012 177.427 176.300 0.191 0.000 1.074 107 R CA 0.342 56.532 56.100 0.150 0.000 0.991 107 R CB 0.036 30.437 30.300 0.169 0.000 0.895 107 R HN 0.011 nan 8.270 nan 0.000 0.450 108 A N 2.293 125.276 122.820 0.271 0.000 2.520 108 A HA -0.004 4.326 4.320 0.018 0.000 0.235 108 A C 0.170 177.920 177.584 0.277 0.000 1.065 108 A CA 0.254 52.466 52.037 0.291 0.000 0.764 108 A CB 0.056 19.260 19.000 0.340 0.000 1.002 108 A HN 0.554 nan 8.150 nan 0.000 0.502 109 N N -0.392 118.442 118.700 0.223 0.000 2.116 109 N HA 0.178 4.928 4.740 0.018 0.000 0.230 109 N C -0.224 175.388 175.510 0.170 0.000 1.326 109 N CA -0.220 52.871 53.050 0.068 0.000 0.867 109 N CB 0.492 38.965 38.487 -0.023 0.000 1.174 109 N HN 0.676 nan 8.380 nan 0.000 0.506 110 R N 0.142 120.809 120.500 0.280 0.000 2.668 110 R HA 0.567 4.918 4.340 0.018 0.000 0.272 110 R C -1.714 174.555 176.300 -0.052 0.000 1.019 110 R CA -0.557 55.616 56.100 0.121 0.000 0.894 110 R CB 1.395 31.622 30.300 -0.121 0.000 1.228 110 R HN 0.063 nan 8.270 nan 0.000 0.460 111 M N 3.477 122.928 119.600 -0.248 0.000 2.457 111 M HA 0.364 4.855 4.480 0.018 0.000 0.300 111 M C -1.595 174.432 176.300 -0.455 0.000 1.141 111 M CA -0.708 54.362 55.300 -0.382 0.000 0.901 111 M CB 2.548 34.839 32.600 -0.515 0.000 1.687 111 M HN 0.528 nan 8.290 nan 0.000 0.449 112 Y N 3.434 123.661 120.300 -0.122 0.000 2.402 112 Y HA 0.568 5.128 4.550 0.017 0.000 0.332 112 Y C -0.617 175.116 175.900 -0.277 0.000 0.960 112 Y CA -0.662 57.347 58.100 -0.152 0.000 1.228 112 Y CB 0.855 39.445 38.460 0.217 0.000 1.120 112 Y HN 0.463 nan 8.280 nan 0.000 0.491 113 L N 3.835 124.833 121.223 -0.376 0.000 2.313 113 L HA 0.518 4.869 4.340 0.018 0.000 0.283 113 L C -0.324 176.288 176.870 -0.430 0.000 1.013 113 L CA -0.599 53.952 54.840 -0.483 0.000 0.816 113 L CB 1.848 43.516 42.059 -0.651 0.000 1.236 113 L HN 0.520 nan 8.230 nan 0.000 0.419 114 T N 1.777 116.198 114.554 -0.221 0.000 2.801 114 T HA 0.304 4.665 4.350 0.018 0.000 0.306 114 T C -0.242 174.382 174.700 -0.127 0.000 1.020 114 T CA -0.474 61.646 62.100 0.034 0.000 0.948 114 T CB -0.071 68.941 68.868 0.240 0.000 0.962 114 T HN 0.305 nan 8.240 nan 0.000 0.465 115 H N 4.137 123.280 119.070 0.122 0.000 2.705 115 H HA 0.313 4.878 4.556 0.016 0.000 0.291 115 H C -0.017 175.397 175.328 0.142 0.000 1.085 115 H CA -0.294 55.805 56.048 0.085 0.000 1.357 115 H CB 0.663 30.469 29.762 0.074 0.000 1.419 115 H HN 0.532 nan 8.280 nan 0.000 0.462 116 I N 3.203 123.878 120.570 0.175 0.000 2.621 116 I HA 0.058 4.239 4.170 0.018 0.000 0.276 116 I C 0.751 176.922 176.117 0.091 0.000 1.118 116 I CA -0.304 61.078 61.300 0.138 0.000 1.159 116 I CB 0.959 38.980 38.000 0.035 0.000 1.357 116 I HN 0.488 nan 8.210 nan 0.000 0.513 117 D N 3.938 124.420 120.400 0.136 0.000 2.144 117 D HA -0.142 4.508 4.640 0.018 0.000 0.199 117 D C 2.060 178.410 176.300 0.084 0.000 0.984 117 D CA 1.293 55.356 54.000 0.105 0.000 0.834 117 D CB 0.508 41.376 40.800 0.114 0.000 0.955 117 D HN 0.650 nan 8.370 nan 0.000 0.465 118 A N 0.818 123.707 122.820 0.115 0.000 2.168 118 A HA -0.077 4.253 4.320 0.018 0.000 0.215 118 A C 1.199 178.833 177.584 0.083 0.000 1.152 118 A CA 0.510 52.629 52.037 0.137 0.000 0.716 118 A CB -0.053 19.094 19.000 0.244 0.000 0.794 118 A HN 0.145 nan 8.150 nan 0.000 0.465 119 E N -0.977 119.192 120.200 -0.050 0.000 2.351 119 E HA 0.382 4.743 4.350 0.018 0.000 0.255 119 E C -0.818 175.761 176.600 -0.036 0.000 1.188 119 E CA -0.453 55.871 56.400 -0.126 0.000 0.940 119 E CB 1.223 30.737 29.700 -0.309 0.000 1.094 119 E HN 0.053 nan 8.360 nan 0.000 0.474 120 V N 1.817 121.714 119.914 -0.029 0.000 2.406 120 V HA 0.465 4.596 4.120 0.018 0.000 0.272 120 V C 0.197 176.278 176.094 -0.021 0.000 1.043 120 V CA -0.018 62.276 62.300 -0.009 0.000 0.915 120 V CB 0.669 32.495 31.823 0.004 0.000 0.988 120 V HN 0.685 nan 8.190 nan 0.000 0.466 121 G N 4.465 113.253 108.800 -0.020 0.000 2.572 121 G HA2 0.539 4.510 3.960 0.018 0.000 0.261 121 G HA3 0.539 4.510 3.960 0.018 0.000 0.261 121 G C 0.409 175.290 174.900 -0.032 0.000 1.197 121 G CA 0.048 45.129 45.100 -0.031 0.000 0.870 121 G HN 1.172 nan 8.290 nan 0.000 0.548 122 G N -0.815 107.967 108.800 -0.031 0.000 2.509 122 G HA2 0.375 4.346 3.960 0.018 0.000 0.269 122 G HA3 0.375 4.346 3.960 0.018 0.000 0.269 122 G C 0.456 175.327 174.900 -0.047 0.000 1.416 122 G CA 0.368 45.454 45.100 -0.022 0.000 1.052 122 G HN 0.580 nan 8.290 nan 0.000 0.542 123 D N -1.157 119.231 120.400 -0.020 0.000 2.336 123 D HA 0.092 4.743 4.640 0.018 0.000 0.228 123 D C 0.894 177.192 176.300 -0.003 0.000 1.120 123 D CA 0.126 54.118 54.000 -0.014 0.000 0.839 123 D CB -0.302 40.510 40.800 0.020 0.000 0.932 123 D HN 0.384 nan 8.370 nan 0.000 0.509 124 T N -3.108 111.430 114.554 -0.026 0.000 2.907 124 T HA 0.546 4.906 4.350 0.018 0.000 0.292 124 T C -0.848 173.832 174.700 -0.034 0.000 1.043 124 T CA -0.843 61.283 62.100 0.044 0.000 1.003 124 T CB 1.711 70.640 68.868 0.103 0.000 1.084 124 T HN -0.000 nan 8.240 nan 0.000 0.483 125 H N 0.496 119.637 119.070 0.119 0.000 2.472 125 H HA 0.552 5.123 4.556 0.025 0.000 0.338 125 H C -0.650 174.794 175.328 0.195 0.000 1.133 125 H CA -0.720 55.413 56.048 0.142 0.000 1.216 125 H CB 0.863 30.684 29.762 0.098 0.000 1.497 125 H HN 0.628 nan 8.280 nan 0.000 0.500 126 F N 4.896 124.945 119.950 0.165 0.000 2.518 126 F HA 0.190 4.726 4.527 0.015 0.000 0.359 126 F C -1.872 174.009 175.800 0.135 0.000 1.118 126 F CA -2.003 56.062 58.000 0.109 0.000 1.287 126 F CB 0.518 39.517 39.000 -0.001 0.000 1.132 126 F HN 0.421 nan 8.300 nan 0.000 0.587 127 P HA 0.019 nan 4.420 nan 0.000 0.272 127 P C -1.098 176.191 177.300 -0.018 0.000 1.223 127 P CA -0.256 62.743 63.100 -0.169 0.000 0.784 127 P CB 0.537 32.093 31.700 -0.241 0.000 0.923 128 D N 1.415 121.824 120.400 0.014 0.000 2.458 128 D HA 0.098 4.749 4.640 0.018 0.000 0.243 128 D C 0.100 176.445 176.300 0.075 0.000 1.146 128 D CA 0.923 54.923 54.000 -0.000 0.000 0.877 128 D CB -0.143 40.648 40.800 -0.015 0.000 1.176 128 D HN 0.368 nan 8.370 nan 0.000 0.461 129 Y N -1.389 118.929 120.300 0.029 0.000 2.602 129 Y HA 0.614 5.174 4.550 0.016 0.000 0.342 129 Y C -0.245 175.736 175.900 0.135 0.000 1.029 129 Y CA -1.595 56.545 58.100 0.066 0.000 1.080 129 Y CB 0.937 39.346 38.460 -0.086 0.000 1.284 129 Y HN -0.011 nan 8.280 nan 0.000 0.485 130 E N 2.999 123.455 120.200 0.427 0.000 2.152 130 E HA 0.361 4.722 4.350 0.018 0.000 0.285 130 E C -2.086 174.751 176.600 0.394 0.000 1.043 130 E CA -2.746 53.827 56.400 0.288 0.000 0.839 130 E CB 1.271 31.113 29.700 0.236 0.000 1.069 130 E HN 0.462 nan 8.360 nan 0.000 0.399 131 P HA -0.133 nan 4.420 nan 0.000 0.218 131 P C 0.544 177.981 177.300 0.228 0.000 1.148 131 P CA 0.950 64.196 63.100 0.243 0.000 0.822 131 P CB 0.329 32.092 31.700 0.105 0.000 0.784 132 D N -0.451 120.044 120.400 0.158 0.000 2.219 132 D HA -0.143 4.508 4.640 0.018 0.000 0.205 132 D C 1.604 177.951 176.300 0.079 0.000 0.970 132 D CA 0.957 55.018 54.000 0.100 0.000 0.851 132 D CB -0.215 40.623 40.800 0.063 0.000 0.943 132 D HN 0.195 nan 8.370 nan 0.000 0.488 133 E N -1.499 118.767 120.200 0.110 0.000 2.435 133 E HA 0.035 4.396 4.350 0.018 0.000 0.195 133 E C -0.335 176.092 176.600 -0.288 0.000 1.029 133 E CA 0.123 56.469 56.400 -0.089 0.000 0.865 133 E CB 0.325 29.966 29.700 -0.098 0.000 0.833 133 E HN 0.328 nan 8.360 nan 0.000 0.510 134 W N 0.951 122.303 121.300 0.087 0.000 2.739 134 W HA 0.328 5.002 4.660 0.022 0.000 0.331 134 W C -0.358 176.197 176.519 0.059 0.000 1.049 134 W CA -0.765 56.616 57.345 0.060 0.000 1.234 134 W CB 1.369 30.868 29.460 0.065 0.000 1.404 134 W HN -0.210 nan 8.180 nan 0.000 0.477 135 E N 1.603 121.950 120.200 0.246 0.000 2.171 135 E HA 0.330 4.690 4.350 0.018 0.000 0.271 135 E C -0.583 176.118 176.600 0.168 0.000 0.916 135 E CA -0.497 56.001 56.400 0.163 0.000 0.774 135 E CB 1.535 31.288 29.700 0.089 0.000 1.128 135 E HN 0.225 nan 8.360 nan 0.000 0.403 136 S N 3.702 119.483 115.700 0.136 0.000 2.423 136 S HA 0.061 4.542 4.470 0.018 0.000 0.302 136 S C 0.956 175.614 174.600 0.096 0.000 1.143 136 S CA -0.391 57.873 58.200 0.106 0.000 1.080 136 S CB 0.162 63.411 63.200 0.081 0.000 1.081 136 S HN 0.492 nan 8.310 nan 0.000 0.522 137 V N 3.823 123.808 119.914 0.119 0.000 2.992 137 V HA 0.490 4.621 4.120 0.018 0.000 0.250 137 V C 0.143 176.362 176.094 0.207 0.000 1.090 137 V CA 0.250 62.631 62.300 0.135 0.000 1.101 137 V CB -0.684 31.216 31.823 0.127 0.000 0.743 137 V HN 0.719 nan 8.190 nan 0.000 0.468 138 F N 0.353 120.335 119.950 0.052 0.000 2.574 138 F HA 0.745 5.282 4.527 0.017 0.000 0.313 138 F C -0.659 175.186 175.800 0.075 0.000 1.130 138 F CA -0.334 57.713 58.000 0.079 0.000 0.936 138 F CB 1.997 41.064 39.000 0.112 0.000 1.219 138 F HN -0.069 nan 8.300 nan 0.000 0.445 139 S N 4.721 120.189 115.700 -0.388 0.000 2.572 139 S HA 0.458 4.939 4.470 0.018 0.000 0.274 139 S C -1.800 172.635 174.600 -0.275 0.000 1.150 139 S CA -0.428 57.687 58.200 -0.141 0.000 0.944 139 S CB 1.387 64.551 63.200 -0.061 0.000 1.071 139 S HN 0.827 nan 8.310 nan 0.000 0.479 140 E N 3.873 124.078 120.200 0.008 0.000 2.281 140 E HA 0.381 4.742 4.350 0.018 0.000 0.266 140 E C -1.731 174.914 176.600 0.075 0.000 0.893 140 E CA -0.577 55.842 56.400 0.030 0.000 0.798 140 E CB 1.025 30.804 29.700 0.132 0.000 1.245 140 E HN 0.547 nan 8.360 nan 0.000 0.410 141 F N 3.807 123.690 119.950 -0.113 0.000 2.399 141 F HA 0.459 4.995 4.527 0.016 0.000 0.334 141 F C -0.890 174.764 175.800 -0.242 0.000 1.097 141 F CA -0.264 57.620 58.000 -0.192 0.000 1.076 141 F CB 0.975 39.892 39.000 -0.139 0.000 1.162 141 F HN 0.574 nan 8.300 nan 0.000 0.495 142 H N 3.415 121.636 119.070 -1.414 0.000 2.667 142 H HA 0.263 4.829 4.556 0.017 0.000 0.353 142 H C -1.195 173.413 175.328 -1.199 0.000 1.072 142 H CA -0.835 54.590 56.048 -1.038 0.000 1.214 142 H CB 1.119 30.400 29.762 -0.802 0.000 1.600 142 H HN 0.671 nan 8.280 nan 0.000 0.527 143 D N 2.228 122.160 120.400 -0.780 0.000 2.354 143 D HA 0.350 5.001 4.640 0.018 0.000 0.247 143 D C -0.292 175.960 176.300 -0.079 0.000 1.138 143 D CA -0.109 53.698 54.000 -0.322 0.000 0.958 143 D CB 0.947 41.710 40.800 -0.060 0.000 1.144 143 D HN 0.706 nan 8.370 nan 0.000 0.458 144 A N 1.886 124.712 122.820 0.010 0.000 2.477 144 A HA 0.440 4.770 4.320 0.018 0.000 0.246 144 A C -0.057 177.561 177.584 0.058 0.000 1.078 144 A CA 0.123 52.197 52.037 0.062 0.000 0.770 144 A CB 0.074 19.101 19.000 0.044 0.000 1.011 144 A HN 0.687 nan 8.150 nan 0.000 0.494 145 D N -0.361 120.087 120.400 0.080 0.000 3.103 145 D HA 0.140 4.791 4.640 0.018 0.000 0.337 145 D C 0.782 177.112 176.300 0.051 0.000 1.356 145 D CA 0.114 54.152 54.000 0.065 0.000 0.951 145 D CB -0.182 40.671 40.800 0.087 0.000 1.438 145 D HN 0.351 nan 8.370 nan 0.000 0.562 146 E N 0.041 120.268 120.200 0.044 0.000 2.338 146 E HA -0.065 4.296 4.350 0.018 0.000 0.197 146 E C 0.944 177.561 176.600 0.028 0.000 1.007 146 E CA 1.395 57.812 56.400 0.028 0.000 0.849 146 E CB -0.276 29.437 29.700 0.022 0.000 0.774 146 E HN 0.484 nan 8.360 nan 0.000 0.506 147 A N 0.351 123.199 122.820 0.046 0.000 2.469 147 A HA 0.218 4.548 4.320 0.018 0.000 0.245 147 A C 0.174 177.792 177.584 0.057 0.000 1.221 147 A CA -0.512 51.547 52.037 0.036 0.000 0.946 147 A CB 0.177 19.193 19.000 0.027 0.000 1.049 147 A HN 0.086 nan 8.150 nan 0.000 0.529 148 N N 0.277 119.028 118.700 0.086 0.000 2.581 148 N HA 0.098 4.848 4.740 0.018 0.000 0.279 148 N C 0.513 176.082 175.510 0.097 0.000 1.124 148 N CA 0.577 53.712 53.050 0.142 0.000 0.833 148 N CB 1.850 40.456 38.487 0.199 0.000 1.338 148 N HN 0.247 nan 8.380 nan 0.000 0.533 149 S N 0.070 115.803 115.700 0.055 0.000 2.447 149 S HA -0.028 4.453 4.470 0.018 0.000 0.233 149 S C 0.514 174.967 174.600 -0.244 0.000 1.006 149 S CA 0.810 58.952 58.200 -0.097 0.000 0.957 149 S CB -0.044 63.077 63.200 -0.133 0.000 0.773 149 S HN 0.521 nan 8.310 nan 0.000 0.507 150 H N 1.512 120.653 119.070 0.118 0.000 2.600 150 H HA 0.465 5.030 4.556 0.014 0.000 0.357 150 H C -0.332 175.088 175.328 0.153 0.000 1.106 150 H CA -0.472 55.649 56.048 0.123 0.000 1.193 150 H CB 1.977 31.813 29.762 0.122 0.000 1.594 150 H HN 0.395 nan 8.280 nan 0.000 0.526 151 S N 2.716 118.542 115.700 0.211 0.000 2.579 151 S HA 0.335 4.816 4.470 0.018 0.000 0.275 151 S C -0.404 174.270 174.600 0.124 0.000 1.345 151 S CA -0.274 57.948 58.200 0.035 0.000 1.031 151 S CB 0.291 63.509 63.200 0.030 0.000 0.892 151 S HN 0.635 nan 8.310 nan 0.000 0.529 152 Y N -1.709 118.437 120.300 -0.256 0.000 2.656 152 Y HA 0.673 5.233 4.550 0.017 0.000 0.334 152 Y C -1.222 174.642 175.900 -0.059 0.000 1.179 152 Y CA -1.633 56.422 58.100 -0.074 0.000 1.050 152 Y CB 0.640 39.058 38.460 -0.070 0.000 1.308 152 Y HN 0.902 nan 8.280 nan 0.000 0.456 153 C N 3.869 123.311 119.300 0.237 0.000 2.364 153 C HA 0.694 5.165 4.460 0.018 0.000 0.324 153 C C -1.200 174.060 174.990 0.450 0.000 1.234 153 C CA -0.802 58.363 59.018 0.245 0.000 1.417 153 C CB -0.667 27.254 27.740 0.301 0.000 2.101 153 C HN 0.765 nan 8.230 nan 0.000 0.466 154 F N 5.130 125.262 119.950 0.304 0.000 2.411 154 F HA 0.581 5.117 4.527 0.016 0.000 0.350 154 F C 0.086 176.088 175.800 0.336 0.000 1.114 154 F CA 0.142 58.343 58.000 0.335 0.000 1.135 154 F CB 0.597 39.807 39.000 0.350 0.000 1.120 154 F HN 0.726 nan 8.300 nan 0.000 0.495 155 E N 6.659 126.632 120.200 -0.379 0.000 2.248 155 E HA 0.495 4.856 4.350 0.018 0.000 0.267 155 E C -1.517 174.870 176.600 -0.354 0.000 0.877 155 E CA -0.735 55.572 56.400 -0.155 0.000 0.759 155 E CB 1.477 31.207 29.700 0.051 0.000 1.182 155 E HN 0.682 nan 8.360 nan 0.000 0.418 156 I N 4.972 125.509 120.570 -0.055 0.000 2.362 156 I HA 0.275 4.455 4.170 0.018 0.000 0.289 156 I C -0.751 175.359 176.117 -0.012 0.000 0.994 156 I CA -0.926 60.335 61.300 -0.065 0.000 1.158 156 I CB 0.994 39.033 38.000 0.066 0.000 1.315 156 I HN 0.343 nan 8.210 nan 0.000 0.451 157 L N 6.077 127.259 121.223 -0.068 0.000 2.325 157 L HA 0.592 4.943 4.340 0.018 0.000 0.278 157 L C -0.028 176.954 176.870 0.187 0.000 1.023 157 L CA -0.483 54.401 54.840 0.074 0.000 0.811 157 L CB 1.403 43.462 42.059 -0.001 0.000 1.249 157 L HN 0.612 nan 8.230 nan 0.000 0.431 158 E N 1.588 121.935 120.200 0.245 0.000 2.317 158 E HA 0.420 4.780 4.350 0.018 0.000 0.270 158 E C -0.758 175.843 176.600 0.003 0.000 0.885 158 E CA -0.988 55.506 56.400 0.157 0.000 0.760 158 E CB 2.891 32.620 29.700 0.047 0.000 1.227 158 E HN 0.385 nan 8.360 nan 0.000 0.434 159 R N 1.865 122.150 120.500 -0.358 0.000 2.537 159 R HA 0.117 4.468 4.340 0.018 0.000 0.280 159 R C 0.553 176.669 176.300 -0.306 0.000 1.058 159 R CA 0.449 56.146 56.100 -0.672 0.000 1.057 159 R CB 0.549 30.398 30.300 -0.751 0.000 0.973 159 R HN 0.540 nan 8.270 nan 0.000 0.438 160 R N 0.000 120.340 120.500 -0.267 0.000 2.786 160 R HA 0.000 4.351 4.340 0.018 0.000 0.208 160 R CA 0.000 56.020 56.100 -0.134 0.000 0.921 160 R CB 0.000 30.264 30.300 -0.060 0.000 0.687 160 R HN 0.000 nan 8.270 nan 0.000 0.535