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 1z6n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASYAELFDI GEDFAAFVGH GLATEQGAVA RFRQKLESNG LPSALTERLQ DATA SEQUENCE RIERRYRLLV AGEMWCPDCQ INLAALDFAQ RLQPNIELAI ISKGRAEDDL DATA SEQUENCE RQRLALERIA IPLVLVLDEE FNLLGRFVER PQAVLDGGPQ ALAAYKAGDY DATA SEQUENCE LEHAIGDVLA IIEGAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.251 176.300 -0.082 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.062 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 2 A N 3.166 125.940 122.820 -0.076 0.000 2.462 2 A HA 0.574 4.895 4.320 0.001 0.000 0.243 2 A C 0.467 177.962 177.584 -0.148 0.000 1.076 2 A CA 0.390 52.377 52.037 -0.083 0.000 0.773 2 A CB 0.229 19.201 19.000 -0.047 0.000 1.010 2 A HN 0.999 nan 8.150 nan 0.000 0.493 3 S N 1.523 117.131 115.700 -0.152 0.000 2.600 3 S HA 0.235 4.706 4.470 0.001 0.000 0.265 3 S C 0.643 175.128 174.600 -0.191 0.000 1.325 3 S CA -0.001 58.066 58.200 -0.221 0.000 1.002 3 S CB -0.037 63.052 63.200 -0.186 0.000 0.921 3 S HN 0.529 nan 8.310 nan 0.000 0.554 4 Y N 1.029 121.277 120.300 -0.087 0.000 2.207 4 Y HA -0.045 4.506 4.550 0.000 0.000 0.287 4 Y C 2.792 178.563 175.900 -0.215 0.000 1.156 4 Y CA 1.059 59.135 58.100 -0.040 0.000 1.182 4 Y CB -1.383 37.133 38.460 0.092 0.000 0.979 4 Y HN 0.850 nan 8.280 nan 0.000 0.521 5 A N 0.106 122.601 122.820 -0.541 0.000 1.902 5 A HA -0.217 4.103 4.320 0.001 0.000 0.217 5 A C 2.130 179.573 177.584 -0.234 0.000 1.181 5 A CA 1.859 53.340 52.037 -0.926 0.000 0.623 5 A CB -0.628 17.703 19.000 -1.115 0.000 0.818 5 A HN 0.516 nan 8.150 nan 0.000 0.443 6 E N -0.234 119.878 120.200 -0.148 0.000 2.077 6 E HA -0.139 4.211 4.350 0.001 0.000 0.193 6 E C 1.975 178.589 176.600 0.023 0.000 0.989 6 E CA 1.187 57.559 56.400 -0.047 0.000 0.800 6 E CB -0.277 29.389 29.700 -0.056 0.000 0.746 6 E HN 0.630 nan 8.360 nan 0.000 0.452 7 L N -0.090 121.167 121.223 0.057 0.000 2.056 7 L HA -0.142 4.199 4.340 0.001 0.000 0.207 7 L C 2.394 179.351 176.870 0.145 0.000 1.078 7 L CA 0.835 55.737 54.840 0.103 0.000 0.749 7 L CB -0.360 41.790 42.059 0.152 0.000 0.901 7 L HN 0.122 nan 8.230 nan 0.000 0.433 8 F N 1.381 121.382 119.950 0.085 0.000 2.126 8 F HA -0.302 4.225 4.527 0.001 0.000 0.299 8 F C 2.207 178.063 175.800 0.094 0.000 1.096 8 F CA 2.078 60.154 58.000 0.127 0.000 1.255 8 F CB -0.154 39.005 39.000 0.265 0.000 0.997 8 F HN 0.156 nan 8.300 nan 0.000 0.479 9 D N 0.230 120.753 120.400 0.205 0.000 2.178 9 D HA -0.199 4.442 4.640 0.001 0.000 0.201 9 D C 1.926 178.236 176.300 0.017 0.000 0.980 9 D CA 1.764 55.834 54.000 0.117 0.000 0.842 9 D CB -0.316 40.545 40.800 0.102 0.000 0.948 9 D HN 0.527 nan 8.370 nan 0.000 0.472 10 I N -2.878 117.695 120.570 0.005 0.000 3.860 10 I HA 0.369 4.539 4.170 0.001 0.000 0.319 10 I C 1.231 177.329 176.117 -0.032 0.000 1.279 10 I CA -0.308 60.989 61.300 -0.006 0.000 1.220 10 I CB -0.162 37.844 38.000 0.009 0.000 1.027 10 I HN -0.118 nan 8.210 nan 0.000 0.428 11 G N 1.984 110.729 108.800 -0.091 0.000 2.554 11 G HA2 0.164 4.125 3.960 0.001 0.000 0.238 11 G HA3 0.164 4.125 3.960 0.001 0.000 0.238 11 G C -0.421 174.412 174.900 -0.111 0.000 1.259 11 G CA -0.306 44.720 45.100 -0.123 0.000 0.843 11 G HN 0.445 nan 8.290 nan 0.000 0.582 12 E N 0.442 120.618 120.200 -0.040 0.000 2.313 12 E HA 0.190 4.541 4.350 0.001 0.000 0.272 12 E C -0.242 176.353 176.600 -0.009 0.000 1.038 12 E CA -0.499 55.912 56.400 0.018 0.000 0.863 12 E CB 1.037 30.820 29.700 0.138 0.000 1.060 12 E HN 0.707 nan 8.360 nan 0.000 0.402 13 D N 0.443 120.855 120.400 0.020 0.000 2.360 13 D HA -0.098 4.543 4.640 0.001 0.000 0.242 13 D C 0.523 176.908 176.300 0.142 0.000 1.184 13 D CA -0.364 53.669 54.000 0.055 0.000 0.930 13 D CB 0.442 41.279 40.800 0.061 0.000 1.161 13 D HN 0.356 nan 8.370 nan 0.000 0.447 14 F N 0.765 120.733 119.950 0.030 0.000 2.126 14 F HA -0.114 4.413 4.527 0.001 0.000 0.299 14 F C 2.351 178.240 175.800 0.148 0.000 1.096 14 F CA 1.934 59.991 58.000 0.094 0.000 1.255 14 F CB -0.602 38.434 39.000 0.061 0.000 0.997 14 F HN 0.458 nan 8.300 nan 0.000 0.479 15 A N 0.194 123.074 122.820 0.100 0.000 1.902 15 A HA -0.076 4.245 4.320 0.001 0.000 0.217 15 A C 2.412 179.927 177.584 -0.116 0.000 1.181 15 A CA 1.892 53.911 52.037 -0.030 0.000 0.623 15 A CB -1.531 17.494 19.000 0.042 0.000 0.818 15 A HN 0.484 nan 8.150 nan 0.000 0.443 16 A N -1.191 121.593 122.820 -0.059 0.000 1.898 16 A HA 0.031 4.351 4.320 0.001 0.000 0.216 16 A C 2.033 179.517 177.584 -0.167 0.000 1.181 16 A CA 1.485 53.442 52.037 -0.132 0.000 0.620 16 A CB -0.734 18.259 19.000 -0.012 0.000 0.819 16 A HN 0.705 nan 8.150 nan 0.000 0.442 17 F N 1.061 120.915 119.950 -0.159 0.000 2.065 17 F HA -0.205 4.322 4.527 0.000 0.000 0.298 17 F C 2.178 177.844 175.800 -0.225 0.000 1.112 17 F CA 2.211 60.146 58.000 -0.109 0.000 1.212 17 F CB -0.489 38.437 39.000 -0.124 0.000 0.975 17 F HN 0.024 nan 8.300 nan 0.000 0.476 18 V N 0.605 120.252 119.914 -0.446 0.000 2.407 18 V HA -0.248 3.873 4.120 0.001 0.000 0.248 18 V C 2.732 178.602 176.094 -0.373 0.000 1.055 18 V CA 1.910 63.899 62.300 -0.518 0.000 1.049 18 V CB -1.714 29.805 31.823 -0.508 0.000 0.662 18 V HN 0.585 nan 8.190 nan 0.000 0.455 19 G N -1.344 107.244 108.800 -0.354 0.000 2.498 19 G HA2 -0.204 3.757 3.960 0.001 0.000 0.219 19 G HA3 -0.204 3.757 3.960 0.001 0.000 0.219 19 G C 1.199 175.890 174.900 -0.349 0.000 1.119 19 G CA 0.481 45.382 45.100 -0.331 0.000 0.766 19 G HN 0.626 nan 8.290 nan 0.000 0.552 20 H N 0.244 119.211 119.070 -0.172 0.000 2.539 20 H HA 0.178 4.735 4.556 0.001 0.000 0.269 20 H C 1.734 176.968 175.328 -0.156 0.000 0.980 20 H CA 0.134 56.100 56.048 -0.138 0.000 1.152 20 H CB 0.178 29.870 29.762 -0.117 0.000 1.407 20 H HN 0.263 nan 8.280 nan 0.000 0.564 21 G N 0.821 109.540 108.800 -0.134 0.000 2.572 21 G HA2 0.347 4.308 3.960 0.001 0.000 0.261 21 G HA3 0.347 4.308 3.960 0.001 0.000 0.261 21 G C 0.225 175.092 174.900 -0.054 0.000 1.197 21 G CA -0.642 44.385 45.100 -0.123 0.000 0.870 21 G HN 0.140 nan 8.290 nan 0.000 0.548 22 L N 0.719 121.931 121.223 -0.019 0.000 2.499 22 L HA 0.091 4.432 4.340 0.001 0.000 0.281 22 L C 2.206 179.062 176.870 -0.023 0.000 1.234 22 L CA -0.020 54.816 54.840 -0.007 0.000 0.839 22 L CB 0.452 42.521 42.059 0.016 0.000 1.104 22 L HN 0.693 nan 8.230 nan 0.000 0.500 23 A N 1.570 124.377 122.820 -0.020 0.000 1.917 23 A HA -0.232 4.089 4.320 0.001 0.000 0.219 23 A C 2.231 179.801 177.584 -0.024 0.000 1.182 23 A CA 2.423 54.445 52.037 -0.026 0.000 0.633 23 A CB -1.073 17.915 19.000 -0.021 0.000 0.819 23 A HN 0.962 nan 8.150 nan 0.000 0.448 24 T N -1.774 112.773 114.554 -0.012 0.000 2.788 24 T HA -0.163 4.188 4.350 0.001 0.000 0.268 24 T C 1.562 176.259 174.700 -0.005 0.000 1.044 24 T CA 1.603 63.698 62.100 -0.009 0.000 1.139 24 T CB -0.418 68.453 68.868 0.004 0.000 0.867 24 T HN 0.675 nan 8.240 nan 0.000 0.454 25 E N 1.263 121.464 120.200 0.002 0.000 2.072 25 E HA -0.090 4.261 4.350 0.001 0.000 0.190 25 E C 2.624 179.215 176.600 -0.016 0.000 0.982 25 E CA 0.919 57.324 56.400 0.009 0.000 0.803 25 E CB -0.202 29.499 29.700 0.002 0.000 0.755 25 E HN 0.635 nan 8.360 nan 0.000 0.453 26 Q N 0.233 120.005 119.800 -0.046 0.000 2.096 26 Q HA -0.131 4.210 4.340 0.001 0.000 0.204 26 Q C 2.371 178.352 176.000 -0.032 0.000 0.982 26 Q CA 1.326 57.096 55.803 -0.056 0.000 0.850 26 Q CB -0.279 28.417 28.738 -0.070 0.000 0.901 26 Q HN 0.354 nan 8.270 nan 0.000 0.422 27 G N 0.822 109.599 108.800 -0.038 0.000 2.418 27 G HA2 -0.235 3.725 3.960 0.001 0.000 0.217 27 G HA3 -0.235 3.725 3.960 0.001 0.000 0.217 27 G C 1.513 176.361 174.900 -0.087 0.000 1.158 27 G CA 0.868 45.935 45.100 -0.054 0.000 0.771 27 G HN 0.422 nan 8.290 nan 0.000 0.545 28 A N 0.161 122.933 122.820 -0.080 0.000 1.877 28 A HA 0.043 4.364 4.320 0.001 0.000 0.216 28 A C 2.622 180.146 177.584 -0.100 0.000 1.186 28 A CA 1.916 53.854 52.037 -0.165 0.000 0.620 28 A CB -0.753 18.237 19.000 -0.016 0.000 0.822 28 A HN 0.262 nan 8.150 nan 0.000 0.443 29 V N -0.074 119.902 119.914 0.103 0.000 2.287 29 V HA -0.282 3.839 4.120 0.001 0.000 0.248 29 V C 3.082 179.270 176.094 0.157 0.000 1.053 29 V CA 2.037 64.481 62.300 0.239 0.000 1.027 29 V CB -1.298 30.655 31.823 0.217 0.000 0.646 29 V HN 0.635 nan 8.190 nan 0.000 0.447 30 A N -0.200 122.653 122.820 0.056 0.000 1.908 30 A HA -0.263 4.057 4.320 0.001 0.000 0.218 30 A C 2.379 179.950 177.584 -0.021 0.000 1.181 30 A CA 2.091 54.144 52.037 0.027 0.000 0.627 30 A CB -0.494 18.503 19.000 -0.006 0.000 0.818 30 A HN 0.539 nan 8.150 nan 0.000 0.445 31 R N -2.007 118.425 120.500 -0.113 0.000 2.093 31 R HA 0.002 4.342 4.340 0.001 0.000 0.224 31 R C 1.836 178.034 176.300 -0.171 0.000 1.101 31 R CA 1.252 57.239 56.100 -0.187 0.000 0.979 31 R CB -0.384 29.737 30.300 -0.299 0.000 0.877 31 R HN 0.532 nan 8.270 nan 0.000 0.441 32 F N 0.954 120.893 119.950 -0.018 0.000 2.134 32 F HA -0.117 4.411 4.527 0.001 0.000 0.299 32 F C 2.588 178.348 175.800 -0.068 0.000 1.097 32 F CA 1.133 59.112 58.000 -0.034 0.000 1.264 32 F CB -0.501 38.492 39.000 -0.012 0.000 1.001 32 F HN -0.054 nan 8.300 nan 0.000 0.479 33 R N 0.500 121.076 120.500 0.127 0.000 2.073 33 R HA -0.229 4.111 4.340 0.001 0.000 0.234 33 R C 2.289 178.526 176.300 -0.105 0.000 1.134 33 R CA 1.883 57.982 56.100 -0.001 0.000 0.952 33 R CB -0.523 29.821 30.300 0.073 0.000 0.850 33 R HN 0.369 nan 8.270 nan 0.000 0.433 34 Q N 0.572 120.338 119.800 -0.058 0.000 2.124 34 Q HA -0.224 4.117 4.340 0.001 0.000 0.202 34 Q C 2.044 177.988 176.000 -0.094 0.000 0.977 34 Q CA 1.928 57.685 55.803 -0.076 0.000 0.850 34 Q CB 0.015 28.721 28.738 -0.053 0.000 0.901 34 Q HN 0.265 nan 8.270 nan 0.000 0.429 35 K N -0.129 120.230 120.400 -0.068 0.000 2.026 35 K HA -0.195 4.125 4.320 0.001 0.000 0.208 35 K C 2.044 178.584 176.600 -0.100 0.000 1.048 35 K CA 1.226 57.483 56.287 -0.051 0.000 0.929 35 K CB -0.179 32.331 32.500 0.017 0.000 0.713 35 K HN 0.203 nan 8.250 nan 0.000 0.439 36 L N 2.063 123.184 121.223 -0.170 0.000 2.046 36 L HA -0.135 4.206 4.340 0.001 0.000 0.208 36 L C 1.843 178.440 176.870 -0.455 0.000 1.077 36 L CA 1.806 56.457 54.840 -0.315 0.000 0.747 36 L CB -0.446 41.337 42.059 -0.460 0.000 0.896 36 L HN 0.263 nan 8.230 nan 0.000 0.432 37 E N -1.261 118.645 120.200 -0.491 0.000 2.150 37 E HA -0.166 4.184 4.350 0.001 0.000 0.193 37 E C 2.142 178.673 176.600 -0.116 0.000 0.985 37 E CA 1.334 57.534 56.400 -0.333 0.000 0.814 37 E CB -0.045 29.527 29.700 -0.212 0.000 0.752 37 E HN 0.670 nan 8.360 nan 0.000 0.466 38 S N 0.609 116.251 115.700 -0.097 0.000 2.421 38 S HA -0.001 4.469 4.470 0.001 0.000 0.224 38 S C 1.688 176.268 174.600 -0.034 0.000 1.035 38 S CA 0.356 58.528 58.200 -0.046 0.000 0.953 38 S CB -0.061 63.115 63.200 -0.040 0.000 0.810 38 S HN 0.090 nan 8.310 nan 0.000 0.497 39 N N 2.171 120.843 118.700 -0.046 0.000 2.270 39 N HA 0.238 4.979 4.740 0.001 0.000 0.181 39 N C 1.201 176.704 175.510 -0.011 0.000 1.016 39 N CA 1.075 54.109 53.050 -0.026 0.000 0.870 39 N CB -0.828 37.643 38.487 -0.026 0.000 0.979 39 N HN 0.721 nan 8.380 nan 0.000 0.431 40 G N 0.131 108.923 108.800 -0.013 0.000 2.829 40 G HA2 -0.229 3.731 3.960 0.001 0.000 0.628 40 G HA3 -0.229 3.731 3.960 0.001 0.000 0.628 40 G C -0.752 174.185 174.900 0.062 0.000 1.412 40 G CA -0.565 44.563 45.100 0.047 0.000 0.864 40 G HN 0.168 nan 8.290 nan 0.000 0.544 41 L N 1.081 122.370 121.223 0.110 0.000 2.343 41 L HA 0.474 4.815 4.340 0.001 0.000 0.275 41 L C -1.601 175.286 176.870 0.028 0.000 1.056 41 L CA -1.894 52.992 54.840 0.078 0.000 0.804 41 L CB 1.377 43.501 42.059 0.107 0.000 1.203 41 L HN 0.411 nan 8.230 nan 0.000 0.440 42 P HA 0.025 nan 4.420 nan 0.000 0.268 42 P C 0.568 177.861 177.300 -0.012 0.000 1.205 42 P CA -0.219 62.873 63.100 -0.013 0.000 0.771 42 P CB 0.731 32.410 31.700 -0.035 0.000 0.858 43 S N 2.021 117.715 115.700 -0.010 0.000 2.400 43 S HA -0.240 4.231 4.470 0.001 0.000 0.232 43 S C 1.832 176.421 174.600 -0.018 0.000 1.025 43 S CA 1.103 59.296 58.200 -0.011 0.000 0.993 43 S CB -1.189 62.006 63.200 -0.009 0.000 0.808 43 S HN 0.507 nan 8.310 nan 0.000 0.478 44 A N 1.564 124.371 122.820 -0.022 0.000 1.969 44 A HA 0.181 4.502 4.320 0.001 0.000 0.218 44 A C 2.269 179.832 177.584 -0.034 0.000 1.169 44 A CA 1.171 53.192 52.037 -0.027 0.000 0.635 44 A CB -0.681 18.302 19.000 -0.028 0.000 0.810 44 A HN 0.536 nan 8.150 nan 0.000 0.445 45 L N -0.933 120.268 121.223 -0.036 0.000 2.044 45 L HA -0.118 4.223 4.340 0.001 0.000 0.205 45 L C 2.693 179.538 176.870 -0.042 0.000 1.075 45 L CA 1.918 56.733 54.840 -0.042 0.000 0.747 45 L CB -0.635 41.400 42.059 -0.040 0.000 0.903 45 L HN 0.371 nan 8.230 nan 0.000 0.435 46 T N -0.577 113.958 114.554 -0.032 0.000 2.699 46 T HA -0.266 4.084 4.350 0.001 0.000 0.268 46 T C 1.588 176.261 174.700 -0.044 0.000 1.036 46 T CA 1.862 63.938 62.100 -0.039 0.000 1.147 46 T CB -0.119 68.735 68.868 -0.024 0.000 0.862 46 T HN 0.338 nan 8.240 nan 0.000 0.446 47 E N 1.386 121.564 120.200 -0.036 0.000 2.038 47 E HA -0.138 4.213 4.350 0.001 0.000 0.195 47 E C 2.281 178.857 176.600 -0.041 0.000 1.000 47 E CA 1.505 57.885 56.400 -0.034 0.000 0.803 47 E CB -0.243 29.440 29.700 -0.028 0.000 0.750 47 E HN 0.388 nan 8.360 nan 0.000 0.448 48 R N -0.517 119.956 120.500 -0.046 0.000 2.103 48 R HA -0.141 4.200 4.340 0.001 0.000 0.242 48 R C 2.426 178.687 176.300 -0.066 0.000 1.142 48 R CA 1.418 57.486 56.100 -0.054 0.000 0.960 48 R CB -0.560 29.706 30.300 -0.057 0.000 0.858 48 R HN 0.233 nan 8.270 nan 0.000 0.439 49 L N 1.073 122.253 121.223 -0.071 0.000 2.093 49 L HA -0.161 4.180 4.340 0.001 0.000 0.208 49 L C 2.303 179.129 176.870 -0.072 0.000 1.085 49 L CA 1.713 56.502 54.840 -0.084 0.000 0.755 49 L CB -0.441 41.558 42.059 -0.099 0.000 0.904 49 L HN 0.166 nan 8.230 nan 0.000 0.435 50 Q N -0.878 118.886 119.800 -0.060 0.000 2.167 50 Q HA -0.165 4.175 4.340 0.001 0.000 0.202 50 Q C 2.004 177.982 176.000 -0.037 0.000 0.970 50 Q CA 1.081 56.855 55.803 -0.048 0.000 0.855 50 Q CB 0.051 28.765 28.738 -0.041 0.000 0.911 50 Q HN 0.447 nan 8.270 nan 0.000 0.438 51 R N 0.049 120.526 120.500 -0.037 0.000 2.339 51 R HA 0.025 4.366 4.340 0.001 0.000 0.199 51 R C -0.042 176.247 176.300 -0.018 0.000 1.018 51 R CA 0.025 56.109 56.100 -0.028 0.000 1.036 51 R CB 0.173 30.454 30.300 -0.031 0.000 0.899 51 R HN 0.197 nan 8.270 nan 0.000 0.473 52 I N 2.560 123.117 120.570 -0.022 0.000 2.406 52 I HA 0.001 4.172 4.170 0.001 0.000 0.293 52 I C 0.565 176.708 176.117 0.043 0.000 1.101 52 I CA 0.503 61.812 61.300 0.014 0.000 1.334 52 I CB 0.770 38.764 38.000 -0.010 0.000 1.421 52 I HN 0.087 nan 8.210 nan 0.000 0.513 53 E N 5.018 125.255 120.200 0.062 0.000 2.389 53 E HA 0.163 4.514 4.350 0.001 0.000 0.199 53 E C 0.381 176.994 176.600 0.020 0.000 0.978 53 E CA 0.135 56.553 56.400 0.030 0.000 0.912 53 E CB 0.295 30.003 29.700 0.013 0.000 0.907 53 E HN 0.458 nan 8.360 nan 0.000 0.494 54 R N 1.026 121.561 120.500 0.058 0.000 2.596 54 R HA 0.499 4.840 4.340 0.001 0.000 0.267 54 R C -0.060 176.137 176.300 -0.172 0.000 1.026 54 R CA -0.777 55.268 56.100 -0.091 0.000 1.087 54 R CB 1.086 31.275 30.300 -0.185 0.000 1.132 54 R HN -0.044 nan 8.270 nan 0.000 0.531 55 R N 1.188 121.473 120.500 -0.358 0.000 2.357 55 R HA 0.286 4.627 4.340 0.001 0.000 0.296 55 R C -0.872 175.022 176.300 -0.676 0.000 1.052 55 R CA -0.083 55.816 56.100 -0.336 0.000 0.988 55 R CB 0.607 30.751 30.300 -0.260 0.000 1.025 55 R HN 0.486 nan 8.270 nan 0.000 0.469 56 Y N 0.721 120.919 120.300 -0.171 0.000 2.512 56 Y HA 0.432 4.982 4.550 0.001 0.000 0.348 56 Y C 0.161 175.928 175.900 -0.222 0.000 0.990 56 Y CA -1.007 56.974 58.100 -0.199 0.000 1.033 56 Y CB 2.104 40.480 38.460 -0.140 0.000 1.259 56 Y HN 0.265 nan 8.280 nan 0.000 0.461 57 R N 2.857 123.257 120.500 -0.166 0.000 2.494 57 R HA 0.593 4.934 4.340 0.001 0.000 0.305 57 R C -1.564 174.719 176.300 -0.028 0.000 0.959 57 R CA -0.824 55.126 56.100 -0.251 0.000 0.864 57 R CB 1.625 31.415 30.300 -0.849 0.000 1.159 57 R HN 0.587 nan 8.270 nan 0.000 0.446 58 L N 4.822 126.141 121.223 0.160 0.000 2.283 58 L HA 0.324 4.664 4.340 0.001 0.000 0.281 58 L C -0.583 176.453 176.870 0.277 0.000 1.033 58 L CA -0.919 54.005 54.840 0.138 0.000 0.848 58 L CB 1.037 43.127 42.059 0.052 0.000 1.226 58 L HN 0.304 nan 8.230 nan 0.000 0.429 59 L N 5.627 126.998 121.223 0.247 0.000 2.283 59 L HA 0.401 4.742 4.340 0.001 0.000 0.287 59 L C -0.372 176.561 176.870 0.106 0.000 1.073 59 L CA 0.186 55.183 54.840 0.261 0.000 0.822 59 L CB 1.157 43.384 42.059 0.281 0.000 1.186 59 L HN 0.228 nan 8.230 nan 0.000 0.436 60 V N 5.063 125.002 119.914 0.042 0.000 2.495 60 V HA 0.778 4.899 4.120 0.001 0.000 0.298 60 V C 0.201 176.279 176.094 -0.027 0.000 1.031 60 V CA -0.558 61.733 62.300 -0.013 0.000 0.871 60 V CB 1.439 33.207 31.823 -0.092 0.000 0.988 60 V HN 0.931 nan 8.190 nan 0.000 0.432 61 A N 3.343 126.163 122.820 -0.000 0.000 2.260 61 A HA 0.939 5.260 4.320 0.001 0.000 0.314 61 A C 0.260 177.829 177.584 -0.025 0.000 1.257 61 A CA 0.176 52.215 52.037 0.003 0.000 0.871 61 A CB 0.872 19.898 19.000 0.042 0.000 1.166 61 A HN 1.286 nan 8.150 nan 0.000 0.522 62 G N 1.091 109.864 108.800 -0.045 0.000 2.623 62 G HA2 0.637 4.598 3.960 0.001 0.000 0.290 62 G HA3 0.637 4.598 3.960 0.001 0.000 0.290 62 G C -1.712 173.236 174.900 0.081 0.000 1.437 62 G CA -0.570 44.499 45.100 -0.051 0.000 0.798 62 G HN 0.570 nan 8.290 nan 0.000 0.488 63 E N 0.665 120.869 120.200 0.008 0.000 2.343 63 E HA 0.241 4.592 4.350 0.001 0.000 0.278 63 E C 0.452 176.877 176.600 -0.291 0.000 0.910 63 E CA -0.979 55.317 56.400 -0.174 0.000 0.757 63 E CB 2.104 31.308 29.700 -0.827 0.000 1.218 63 E HN 0.345 nan 8.360 nan 0.000 0.435 64 M N 0.853 120.245 119.600 -0.347 0.000 2.460 64 M HA -0.038 4.443 4.480 0.001 0.000 0.263 64 M C 1.611 177.831 176.300 -0.133 0.000 1.071 64 M CA 1.119 56.211 55.300 -0.347 0.000 1.096 64 M CB -0.445 31.855 32.600 -0.500 0.000 1.408 64 M HN 0.633 nan 8.290 nan 0.000 0.463 65 W N -1.029 120.282 121.300 0.018 0.000 2.800 65 W HA 0.108 4.768 4.660 0.000 0.000 0.249 65 W C 0.588 177.150 176.519 0.071 0.000 1.294 65 W CA -0.395 56.970 57.345 0.035 0.000 1.402 65 W CB -1.169 28.307 29.460 0.027 0.000 1.126 65 W HN 0.190 nan 8.180 nan 0.000 0.652 66 C N 5.186 124.290 119.300 -0.327 0.000 2.373 66 C HA 0.257 4.718 4.460 0.001 0.000 0.354 66 C C -0.465 174.527 174.990 0.002 0.000 1.249 66 C CA -1.757 57.133 59.018 -0.213 0.000 1.784 66 C CB 0.370 27.749 27.740 -0.602 0.000 2.408 66 C HN -0.083 nan 8.230 nan 0.000 0.542 67 P HA -0.109 nan 4.420 nan 0.000 0.216 67 P C 1.104 178.427 177.300 0.038 0.000 1.150 67 P CA 1.568 64.729 63.100 0.102 0.000 0.837 67 P CB 0.088 31.861 31.700 0.122 0.000 0.786 68 D N -1.303 119.144 120.400 0.078 0.000 2.178 68 D HA -0.112 4.528 4.640 0.001 0.000 0.202 68 D C 1.879 178.232 176.300 0.089 0.000 0.974 68 D CA 0.973 55.053 54.000 0.134 0.000 0.841 68 D CB -0.629 40.278 40.800 0.178 0.000 0.953 68 D HN 0.191 nan 8.370 nan 0.000 0.478 69 C N 0.898 120.228 119.300 0.050 0.000 2.446 69 C HA -0.089 4.372 4.460 0.001 0.000 0.277 69 C C 2.789 177.863 174.990 0.140 0.000 1.275 69 C CA 0.347 59.414 59.018 0.081 0.000 1.727 69 C CB -0.828 26.955 27.740 0.072 0.000 2.010 69 C HN 0.391 nan 8.230 nan 0.000 0.486 70 Q N 0.582 120.460 119.800 0.130 0.000 2.061 70 Q HA -0.172 4.169 4.340 0.001 0.000 0.204 70 Q C 2.024 178.073 176.000 0.081 0.000 0.984 70 Q CA 1.674 57.599 55.803 0.204 0.000 0.846 70 Q CB -0.215 28.686 28.738 0.272 0.000 0.902 70 Q HN 0.678 nan 8.270 nan 0.000 0.421 71 I N 0.816 121.240 120.570 -0.244 0.000 2.110 71 I HA -0.267 3.904 4.170 0.001 0.000 0.236 71 I C 1.895 177.878 176.117 -0.223 0.000 1.068 71 I CA 1.020 61.948 61.300 -0.621 0.000 1.333 71 I CB -0.316 37.202 38.000 -0.803 0.000 1.054 71 I HN 0.230 nan 8.210 nan 0.000 0.402 72 N N 0.631 119.290 118.700 -0.068 0.000 2.354 72 N HA -0.022 4.718 4.740 0.001 0.000 0.179 72 N C 1.927 177.368 175.510 -0.115 0.000 1.021 72 N CA 1.051 54.069 53.050 -0.053 0.000 0.887 72 N CB -0.022 38.487 38.487 0.037 0.000 0.974 72 N HN 0.342 nan 8.380 nan 0.000 0.437 73 L N 0.694 121.896 121.223 -0.034 0.000 2.179 73 L HA 0.051 4.391 4.340 0.001 0.000 0.208 73 L C 2.493 179.255 176.870 -0.181 0.000 1.096 73 L CA 0.439 55.244 54.840 -0.057 0.000 0.779 73 L CB -0.454 41.687 42.059 0.137 0.000 0.922 73 L HN 0.055 nan 8.230 nan 0.000 0.443 74 A N 0.591 123.426 122.820 0.024 0.000 1.908 74 A HA -0.205 4.115 4.320 0.001 0.000 0.218 74 A C 2.557 180.083 177.584 -0.096 0.000 1.181 74 A CA 1.912 53.952 52.037 0.005 0.000 0.627 74 A CB -0.593 18.528 19.000 0.203 0.000 0.818 74 A HN 0.394 nan 8.150 nan 0.000 0.445 75 A N -0.369 122.407 122.820 -0.072 0.000 1.873 75 A HA 0.015 4.335 4.320 0.001 0.000 0.215 75 A C 2.159 179.711 177.584 -0.054 0.000 1.186 75 A CA 1.429 53.452 52.037 -0.023 0.000 0.616 75 A CB -0.578 18.407 19.000 -0.025 0.000 0.823 75 A HN 0.464 nan 8.150 nan 0.000 0.442 76 L N -0.627 120.490 121.223 -0.176 0.000 2.141 76 L HA -0.168 4.173 4.340 0.001 0.000 0.209 76 L C 2.335 179.062 176.870 -0.238 0.000 1.094 76 L CA 1.683 56.397 54.840 -0.209 0.000 0.763 76 L CB -0.573 41.331 42.059 -0.258 0.000 0.908 76 L HN 0.513 nan 8.230 nan 0.000 0.437 77 D N 0.041 120.198 120.400 -0.404 0.000 2.144 77 D HA -0.274 4.367 4.640 0.001 0.000 0.199 77 D C 2.040 178.235 176.300 -0.174 0.000 0.984 77 D CA 0.990 54.703 54.000 -0.478 0.000 0.834 77 D CB -0.033 40.030 40.800 -1.227 0.000 0.955 77 D HN 0.185 nan 8.370 nan 0.000 0.465 78 F N 1.113 120.922 119.950 -0.235 0.000 2.126 78 F HA -0.096 4.431 4.527 0.001 0.000 0.299 78 F C 2.132 177.871 175.800 -0.102 0.000 1.096 78 F CA 1.621 59.548 58.000 -0.122 0.000 1.255 78 F CB -0.777 38.173 39.000 -0.084 0.000 0.997 78 F HN 0.045 nan 8.300 nan 0.000 0.479 79 A N 0.425 123.144 122.820 -0.168 0.000 1.902 79 A HA -0.264 4.057 4.320 0.001 0.000 0.217 79 A C 2.203 179.660 177.584 -0.210 0.000 1.181 79 A CA 1.792 53.687 52.037 -0.237 0.000 0.623 79 A CB -1.108 17.805 19.000 -0.144 0.000 0.818 79 A HN 0.692 nan 8.150 nan 0.000 0.443 80 Q N -0.705 119.001 119.800 -0.157 0.000 2.224 80 Q HA -0.108 4.233 4.340 0.001 0.000 0.203 80 Q C 1.971 177.908 176.000 -0.105 0.000 0.970 80 Q CA 1.319 57.057 55.803 -0.108 0.000 0.865 80 Q CB -0.273 28.420 28.738 -0.074 0.000 0.922 80 Q HN 0.635 nan 8.270 nan 0.000 0.445 81 R N 0.285 120.705 120.500 -0.134 0.000 2.115 81 R HA 0.060 4.401 4.340 0.001 0.000 0.226 81 R C 2.237 178.438 176.300 -0.165 0.000 1.100 81 R CA 1.108 57.142 56.100 -0.110 0.000 0.980 81 R CB -0.077 30.188 30.300 -0.059 0.000 0.875 81 R HN 0.312 nan 8.270 nan 0.000 0.445 82 L N -0.179 120.873 121.223 -0.286 0.000 2.240 82 L HA -0.038 4.303 4.340 0.001 0.000 0.211 82 L C 0.808 177.576 176.870 -0.169 0.000 1.106 82 L CA 0.624 55.298 54.840 -0.276 0.000 0.793 82 L CB 0.144 41.945 42.059 -0.431 0.000 0.927 82 L HN 0.036 nan 8.230 nan 0.000 0.446 83 Q N -0.001 119.712 119.800 -0.146 0.000 2.771 83 Q HA 0.218 4.559 4.340 0.001 0.000 0.247 83 Q C -2.031 173.932 176.000 -0.061 0.000 0.986 83 Q CA -2.278 53.470 55.803 -0.093 0.000 0.713 83 Q CB 1.163 29.845 28.738 -0.093 0.000 1.241 83 Q HN -0.155 nan 8.270 nan 0.000 0.488 84 P HA -0.177 nan 4.420 nan 0.000 0.222 84 P C 0.089 177.384 177.300 -0.009 0.000 1.142 84 P CA 1.158 64.245 63.100 -0.022 0.000 0.788 84 P CB 0.324 32.014 31.700 -0.017 0.000 0.767 85 N N -0.561 118.135 118.700 -0.007 0.000 2.443 85 N HA -0.025 4.716 4.740 0.001 0.000 0.184 85 N C 0.599 176.131 175.510 0.037 0.000 1.037 85 N CA 0.155 53.211 53.050 0.010 0.000 0.896 85 N CB -0.219 38.287 38.487 0.032 0.000 0.959 85 N HN 0.230 nan 8.380 nan 0.000 0.442 86 I N 0.652 121.238 120.570 0.027 0.000 2.359 86 I HA 0.178 4.348 4.170 0.001 0.000 0.294 86 I C -0.197 175.940 176.117 0.033 0.000 0.987 86 I CA -0.356 60.965 61.300 0.034 0.000 1.225 86 I CB 1.599 39.592 38.000 -0.012 0.000 1.366 86 I HN -0.001 nan 8.210 nan 0.000 0.466 87 E N 6.202 126.446 120.200 0.074 0.000 2.256 87 E HA 0.505 4.856 4.350 0.001 0.000 0.268 87 E C -1.737 175.012 176.600 0.248 0.000 0.877 87 E CA -0.808 55.683 56.400 0.152 0.000 0.757 87 E CB 1.881 31.719 29.700 0.230 0.000 1.183 87 E HN 0.342 nan 8.360 nan 0.000 0.418 88 L N 2.607 123.923 121.223 0.156 0.000 2.322 88 L HA 0.712 5.052 4.340 0.001 0.000 0.279 88 L C -0.379 176.474 176.870 -0.028 0.000 1.036 88 L CA -0.256 54.646 54.840 0.104 0.000 0.807 88 L CB 1.711 43.769 42.059 -0.002 0.000 1.226 88 L HN 0.615 nan 8.230 nan 0.000 0.433 89 A N 4.161 126.859 122.820 -0.203 0.000 2.422 89 A HA 0.882 5.202 4.320 0.001 0.000 0.302 89 A C -1.033 176.402 177.584 -0.248 0.000 1.041 89 A CA -0.382 51.385 52.037 -0.450 0.000 0.708 89 A CB 1.009 19.286 19.000 -1.206 0.000 1.257 89 A HN 0.567 nan 8.150 nan 0.000 0.414 90 I N 3.432 123.884 120.570 -0.196 0.000 2.418 90 I HA 0.446 4.617 4.170 0.001 0.000 0.287 90 I C -0.105 175.962 176.117 -0.083 0.000 1.008 90 I CA -0.449 60.740 61.300 -0.186 0.000 1.104 90 I CB 1.594 39.347 38.000 -0.411 0.000 1.264 90 I HN 0.731 nan 8.210 nan 0.000 0.438 91 I N 2.178 122.723 120.570 -0.042 0.000 2.947 91 I HA 0.678 4.848 4.170 0.001 0.000 0.314 91 I C 0.486 176.628 176.117 0.041 0.000 1.028 91 I CA -0.580 60.729 61.300 0.015 0.000 1.077 91 I CB 1.856 39.875 38.000 0.031 0.000 1.274 91 I HN 0.583 nan 8.210 nan 0.000 0.485 92 S N 1.510 117.250 115.700 0.067 0.000 2.614 92 S HA 0.194 4.664 4.470 0.001 0.000 0.265 92 S C 0.884 175.536 174.600 0.088 0.000 1.303 92 S CA -0.367 57.889 58.200 0.094 0.000 1.000 92 S CB 1.417 64.676 63.200 0.099 0.000 0.935 92 S HN 0.903 nan 8.310 nan 0.000 0.551 93 K N 1.239 121.705 120.400 0.111 0.000 2.063 93 K HA -0.093 4.228 4.320 0.001 0.000 0.208 93 K C 2.110 178.774 176.600 0.107 0.000 1.048 93 K CA 1.579 57.934 56.287 0.114 0.000 0.928 93 K CB -1.235 31.368 32.500 0.172 0.000 0.713 93 K HN 0.837 nan 8.250 nan 0.000 0.442 94 G N 0.942 109.809 108.800 0.112 0.000 2.422 94 G HA2 -0.289 3.672 3.960 0.001 0.000 0.218 94 G HA3 -0.289 3.672 3.960 0.001 0.000 0.218 94 G C 1.573 176.513 174.900 0.067 0.000 1.146 94 G CA 0.837 45.988 45.100 0.086 0.000 0.769 94 G HN 0.337 nan 8.290 nan 0.000 0.547 95 R N 0.424 120.963 120.500 0.065 0.000 2.092 95 R HA 0.084 4.425 4.340 0.001 0.000 0.231 95 R C 2.854 179.189 176.300 0.058 0.000 1.119 95 R CA 1.331 57.464 56.100 0.054 0.000 0.970 95 R CB -0.327 30.004 30.300 0.051 0.000 0.864 95 R HN 0.283 nan 8.270 nan 0.000 0.440 96 A N 0.892 123.752 122.820 0.067 0.000 1.933 96 A HA -0.178 4.143 4.320 0.001 0.000 0.218 96 A C 1.847 179.469 177.584 0.064 0.000 1.175 96 A CA 1.561 53.641 52.037 0.072 0.000 0.628 96 A CB -0.369 18.675 19.000 0.074 0.000 0.814 96 A HN 0.490 nan 8.150 nan 0.000 0.444 97 E N -0.652 119.586 120.200 0.062 0.000 2.077 97 E HA -0.219 4.131 4.350 0.001 0.000 0.193 97 E C 1.703 178.328 176.600 0.043 0.000 0.989 97 E CA 1.332 57.765 56.400 0.054 0.000 0.800 97 E CB -0.160 29.574 29.700 0.057 0.000 0.746 97 E HN 0.740 nan 8.360 nan 0.000 0.452 98 D N -0.046 120.379 120.400 0.041 0.000 2.149 98 D HA -0.130 4.511 4.640 0.001 0.000 0.201 98 D C 1.340 177.655 176.300 0.025 0.000 0.972 98 D CA 1.018 55.036 54.000 0.030 0.000 0.835 98 D CB 0.253 41.069 40.800 0.027 0.000 0.966 98 D HN -0.072 nan 8.370 nan 0.000 0.476 99 D N -1.671 118.747 120.400 0.030 0.000 2.520 99 D HA 0.196 4.837 4.640 0.001 0.000 0.223 99 D C 1.260 177.577 176.300 0.029 0.000 1.186 99 D CA 0.060 54.071 54.000 0.020 0.000 0.821 99 D CB 0.758 41.566 40.800 0.013 0.000 1.072 99 D HN 0.221 nan 8.370 nan 0.000 0.518 100 L N -0.697 120.558 121.223 0.054 0.000 2.685 100 L HA 0.304 4.644 4.340 0.001 0.000 0.235 100 L C 2.265 179.177 176.870 0.069 0.000 1.070 100 L CA -0.150 54.738 54.840 0.081 0.000 0.888 100 L CB 0.421 42.551 42.059 0.119 0.000 1.203 100 L HN -0.167 nan 8.230 nan 0.000 0.499 101 R N 0.451 120.983 120.500 0.054 0.000 2.080 101 R HA -0.177 4.164 4.340 0.001 0.000 0.236 101 R C 2.185 178.509 176.300 0.040 0.000 1.137 101 R CA 1.671 57.799 56.100 0.047 0.000 0.943 101 R CB 0.064 30.389 30.300 0.040 0.000 0.846 101 R HN 0.331 nan 8.270 nan 0.000 0.431 102 Q N -0.151 119.668 119.800 0.031 0.000 2.123 102 Q HA -0.152 4.189 4.340 0.001 0.000 0.199 102 Q C 2.111 178.127 176.000 0.027 0.000 0.966 102 Q CA 0.996 56.814 55.803 0.024 0.000 0.845 102 Q CB -0.264 28.484 28.738 0.016 0.000 0.907 102 Q HN 0.343 nan 8.270 nan 0.000 0.439 103 R N 0.666 121.184 120.500 0.029 0.000 2.117 103 R HA -0.103 4.238 4.340 0.001 0.000 0.243 103 R C 1.778 178.117 176.300 0.064 0.000 1.143 103 R CA 1.046 57.166 56.100 0.035 0.000 0.968 103 R CB -0.042 30.273 30.300 0.024 0.000 0.863 103 R HN 0.196 nan 8.270 nan 0.000 0.444 104 L N 0.149 121.416 121.223 0.073 0.000 2.607 104 L HA 0.282 4.623 4.340 0.001 0.000 0.228 104 L C 0.661 177.561 176.870 0.049 0.000 1.123 104 L CA 0.224 55.110 54.840 0.076 0.000 0.890 104 L CB 0.351 42.461 42.059 0.085 0.000 1.103 104 L HN 0.259 nan 8.230 nan 0.000 0.468 105 A N 0.835 123.678 122.820 0.039 0.000 2.687 105 A HA -0.206 4.114 4.320 0.001 0.000 0.299 105 A C 0.032 177.630 177.584 0.024 0.000 1.497 105 A CA 0.628 52.681 52.037 0.027 0.000 0.751 105 A CB -2.297 16.717 19.000 0.023 0.000 1.048 105 A HN 0.349 nan 8.150 nan 0.000 0.464 106 L N -0.746 120.494 121.223 0.028 0.000 2.325 106 L HA 0.359 4.699 4.340 0.001 0.000 0.279 106 L C 1.584 178.467 176.870 0.021 0.000 1.054 106 L CA -0.593 54.262 54.840 0.023 0.000 0.804 106 L CB 1.053 43.130 42.059 0.030 0.000 1.200 106 L HN 0.521 nan 8.230 nan 0.000 0.436 107 E N 1.899 122.109 120.200 0.016 0.000 2.152 107 E HA -0.072 4.278 4.350 0.001 0.000 0.192 107 E C 0.035 176.648 176.600 0.022 0.000 0.983 107 E CA 0.771 57.180 56.400 0.016 0.000 0.818 107 E CB 0.319 30.026 29.700 0.011 0.000 0.758 107 E HN 0.508 nan 8.360 nan 0.000 0.467 108 R N -0.658 119.857 120.500 0.025 0.000 2.733 108 R HA 0.377 4.718 4.340 0.001 0.000 0.272 108 R C -1.296 175.028 176.300 0.039 0.000 1.029 108 R CA -0.818 55.303 56.100 0.034 0.000 0.888 108 R CB 0.757 31.078 30.300 0.035 0.000 1.251 108 R HN -0.190 nan 8.270 nan 0.000 0.464 109 I N 1.766 122.367 120.570 0.052 0.000 2.306 109 I HA 0.368 4.539 4.170 0.001 0.000 0.288 109 I C 0.046 176.200 176.117 0.062 0.000 1.036 109 I CA -0.500 60.834 61.300 0.056 0.000 1.221 109 I CB 0.796 38.836 38.000 0.067 0.000 1.385 109 I HN 0.784 nan 8.210 nan 0.000 0.472 110 A N 8.457 131.304 122.820 0.045 0.000 2.301 110 A HA 0.759 5.079 4.320 0.001 0.000 0.298 110 A C -0.023 177.585 177.584 0.040 0.000 1.185 110 A CA -0.513 51.550 52.037 0.043 0.000 0.830 110 A CB 0.561 19.570 19.000 0.015 0.000 1.112 110 A HN 0.719 nan 8.150 nan 0.000 0.508 111 I N 0.467 121.062 120.570 0.042 0.000 2.607 111 I HA 0.664 4.835 4.170 0.001 0.000 0.305 111 I C -2.556 173.584 176.117 0.038 0.000 0.995 111 I CA -2.901 58.414 61.300 0.025 0.000 1.148 111 I CB 2.284 40.269 38.000 -0.026 0.000 1.323 111 I HN 0.317 nan 8.210 nan 0.000 0.461 112 P HA 0.184 nan 4.420 nan 0.000 0.279 112 P C -0.995 176.378 177.300 0.123 0.000 1.239 112 P CA -0.306 62.840 63.100 0.077 0.000 0.789 112 P CB 1.649 33.406 31.700 0.094 0.000 0.933 113 L N 5.017 126.290 121.223 0.084 0.000 2.265 113 L HA 0.365 4.706 4.340 0.001 0.000 0.289 113 L C -0.952 175.978 176.870 0.099 0.000 1.033 113 L CA -0.419 54.478 54.840 0.095 0.000 0.814 113 L CB 1.105 43.204 42.059 0.067 0.000 1.203 113 L HN 0.062 nan 8.230 nan 0.000 0.423 114 V N 6.918 126.920 119.914 0.146 0.000 2.350 114 V HA 0.399 4.520 4.120 0.001 0.000 0.285 114 V C -0.038 176.103 176.094 0.077 0.000 1.014 114 V CA -0.542 61.817 62.300 0.098 0.000 0.831 114 V CB 1.367 33.237 31.823 0.078 0.000 1.000 114 V HN 0.595 nan 8.190 nan 0.000 0.433 115 L N 5.475 126.719 121.223 0.034 0.000 2.264 115 L HA 0.536 4.877 4.340 0.001 0.000 0.289 115 L C -0.328 176.521 176.870 -0.033 0.000 1.044 115 L CA -0.706 54.121 54.840 -0.021 0.000 0.807 115 L CB 1.688 43.691 42.059 -0.095 0.000 1.192 115 L HN 0.342 nan 8.230 nan 0.000 0.425 116 V N 5.682 125.575 119.914 -0.036 0.000 2.385 116 V HA 0.363 4.484 4.120 0.001 0.000 0.269 116 V C 0.213 176.280 176.094 -0.045 0.000 1.043 116 V CA -0.224 62.059 62.300 -0.028 0.000 0.906 116 V CB 1.217 33.025 31.823 -0.026 0.000 0.995 116 V HN 0.517 nan 8.190 nan 0.000 0.467 117 L N 4.637 125.827 121.223 -0.055 0.000 2.342 117 L HA 0.620 4.960 4.340 0.001 0.000 0.271 117 L C 0.017 176.825 176.870 -0.104 0.000 1.008 117 L CA -0.865 53.909 54.840 -0.111 0.000 0.818 117 L CB 2.046 43.996 42.059 -0.182 0.000 1.296 117 L HN 0.696 nan 8.230 nan 0.000 0.427 118 D N -0.158 120.156 120.400 -0.143 0.000 2.478 118 D HA 0.009 4.649 4.640 0.001 0.000 0.274 118 D C 0.654 176.651 176.300 -0.505 0.000 1.234 118 D CA -0.394 53.426 54.000 -0.300 0.000 1.069 118 D CB 0.586 41.273 40.800 -0.189 0.000 1.113 118 D HN 0.602 nan 8.370 nan 0.000 0.571 119 E N -1.237 118.643 120.200 -0.533 0.000 2.268 119 E HA -0.135 4.216 4.350 0.001 0.000 0.195 119 E C 0.732 177.072 176.600 -0.434 0.000 0.995 119 E CA 0.650 56.740 56.400 -0.517 0.000 0.836 119 E CB 0.205 29.670 29.700 -0.391 0.000 0.763 119 E HN 0.358 nan 8.360 nan 0.000 0.491 120 E N -0.410 119.631 120.200 -0.265 0.000 2.465 120 E HA -0.037 4.314 4.350 0.001 0.000 0.191 120 E C -0.180 176.480 176.600 0.101 0.000 1.053 120 E CA -0.104 56.259 56.400 -0.060 0.000 0.869 120 E CB -0.056 29.634 29.700 -0.017 0.000 0.977 120 E HN 0.252 nan 8.360 nan 0.000 0.483 121 F N 0.098 120.003 119.950 -0.074 0.000 3.057 121 F HA -0.274 4.254 4.527 0.001 0.000 0.287 121 F C -0.019 175.795 175.800 0.023 0.000 0.834 121 F CA 0.286 58.267 58.000 -0.033 0.000 1.147 121 F CB -2.573 36.450 39.000 0.038 0.000 1.245 121 F HN 0.042 nan 8.300 nan 0.000 0.509 122 N N 0.834 119.586 118.700 0.087 0.000 2.520 122 N HA 0.381 5.122 4.740 0.001 0.000 0.273 122 N C -0.283 175.238 175.510 0.018 0.000 1.155 122 N CA -0.727 52.369 53.050 0.077 0.000 0.967 122 N CB 0.701 39.211 38.487 0.039 0.000 1.092 122 N HN 0.155 nan 8.380 nan 0.000 0.457 123 L N 3.695 124.930 121.223 0.021 0.000 2.369 123 L HA 0.153 4.494 4.340 0.001 0.000 0.279 123 L C 0.190 177.053 176.870 -0.012 0.000 1.108 123 L CA 0.424 55.229 54.840 -0.059 0.000 0.852 123 L CB 0.198 42.223 42.059 -0.057 0.000 1.169 123 L HN 0.673 nan 8.230 nan 0.000 0.452 124 L N 4.811 126.024 121.223 -0.017 0.000 2.408 124 L HA 0.497 4.838 4.340 0.001 0.000 0.215 124 L C 1.072 177.941 176.870 -0.003 0.000 1.081 124 L CA 0.434 55.276 54.840 0.004 0.000 0.840 124 L CB -0.368 41.703 42.059 0.020 0.000 1.002 124 L HN 0.833 nan 8.230 nan 0.000 0.468 125 G N 0.029 108.823 108.800 -0.011 0.000 2.315 125 G HA2 0.417 4.378 3.960 0.001 0.000 0.294 125 G HA3 0.417 4.378 3.960 0.001 0.000 0.294 125 G C -1.650 173.254 174.900 0.007 0.000 1.300 125 G CA -0.916 44.184 45.100 -0.000 0.000 0.843 125 G HN -0.027 nan 8.290 nan 0.000 0.527 126 R N -1.112 119.404 120.500 0.026 0.000 2.725 126 R HA 0.619 4.960 4.340 0.001 0.000 0.277 126 R C -1.675 174.686 176.300 0.102 0.000 0.987 126 R CA -0.760 55.372 56.100 0.054 0.000 0.901 126 R CB 2.725 33.043 30.300 0.030 0.000 1.207 126 R HN 0.489 nan 8.270 nan 0.000 0.463 127 F N 2.091 122.025 119.950 -0.028 0.000 2.458 127 F HA 0.571 5.099 4.527 0.002 0.000 0.336 127 F C -1.023 174.762 175.800 -0.025 0.000 1.114 127 F CA -0.757 57.226 58.000 -0.028 0.000 0.987 127 F CB 1.456 40.440 39.000 -0.027 0.000 1.130 127 F HN 0.139 nan 8.300 nan 0.000 0.458 128 V N 6.729 126.382 119.914 -0.434 0.000 2.380 128 V HA 0.286 4.407 4.120 0.001 0.000 0.286 128 V C 0.395 176.268 176.094 -0.368 0.000 1.015 128 V CA -0.233 61.926 62.300 -0.236 0.000 0.834 128 V CB 0.705 32.438 31.823 -0.149 0.000 1.009 128 V HN 1.064 nan 8.190 nan 0.000 0.428 129 E N 3.371 123.489 120.200 -0.136 0.000 4.540 129 E HA -0.278 4.073 4.350 0.001 0.000 0.175 129 E C 0.494 177.048 176.600 -0.075 0.000 1.236 129 E CA 2.073 58.434 56.400 -0.066 0.000 2.396 129 E CB -0.264 29.380 29.700 -0.094 0.000 1.797 129 E HN 0.752 nan 8.360 nan 0.000 0.437 130 R N 0.175 120.439 120.500 -0.394 0.000 2.740 130 R HA 0.467 4.807 4.340 0.001 0.000 0.273 130 R C -2.776 173.183 176.300 -0.568 0.000 0.998 130 R CA -1.861 54.010 56.100 -0.382 0.000 0.900 130 R CB 1.927 31.882 30.300 -0.576 0.000 1.223 130 R HN -0.036 nan 8.270 nan 0.000 0.466 131 P HA -0.028 nan 4.420 nan 0.000 0.269 131 P C 0.002 177.170 177.300 -0.219 0.000 1.215 131 P CA -0.100 62.971 63.100 -0.048 0.000 0.780 131 P CB 0.777 32.604 31.700 0.212 0.000 0.898 132 Q N 2.727 122.452 119.800 -0.125 0.000 2.135 132 Q HA -0.211 4.130 4.340 0.001 0.000 0.204 132 Q C 1.918 177.842 176.000 -0.127 0.000 0.981 132 Q CA 2.488 58.216 55.803 -0.126 0.000 0.856 132 Q CB -1.234 27.474 28.738 -0.051 0.000 0.902 132 Q HN 0.530 nan 8.270 nan 0.000 0.425 133 A N -1.028 121.742 122.820 -0.083 0.000 2.015 133 A HA -0.076 4.245 4.320 0.001 0.000 0.219 133 A C 2.169 179.537 177.584 -0.359 0.000 1.163 133 A CA 1.426 53.401 52.037 -0.102 0.000 0.646 133 A CB -0.417 18.631 19.000 0.079 0.000 0.806 133 A HN 0.264 nan 8.150 nan 0.000 0.448 134 V N 0.099 119.675 119.914 -0.562 0.000 2.346 134 V HA -0.186 3.935 4.120 0.001 0.000 0.244 134 V C 2.509 178.338 176.094 -0.442 0.000 1.037 134 V CA 1.579 63.449 62.300 -0.715 0.000 1.029 134 V CB -0.808 30.450 31.823 -0.942 0.000 0.663 134 V HN 0.564 nan 8.190 nan 0.000 0.454 135 L N 0.086 121.093 121.223 -0.360 0.000 2.013 135 L HA -0.250 4.091 4.340 0.001 0.000 0.212 135 L C 2.389 179.149 176.870 -0.184 0.000 1.073 135 L CA 1.872 56.561 54.840 -0.253 0.000 0.753 135 L CB -0.919 41.006 42.059 -0.223 0.000 0.890 135 L HN 0.334 nan 8.230 nan 0.000 0.432 136 D N 0.184 120.486 120.400 -0.163 0.000 2.117 136 D HA -0.130 4.511 4.640 0.001 0.000 0.197 136 D C 2.159 178.402 176.300 -0.095 0.000 0.987 136 D CA 1.518 55.455 54.000 -0.104 0.000 0.829 136 D CB -0.399 40.359 40.800 -0.070 0.000 0.961 136 D HN 0.355 nan 8.370 nan 0.000 0.460 137 G N -0.390 108.332 108.800 -0.131 0.000 2.443 137 G HA2 0.190 4.150 3.960 0.001 0.000 0.219 137 G HA3 0.190 4.150 3.960 0.001 0.000 0.219 137 G C 1.003 175.854 174.900 -0.081 0.000 1.131 137 G CA 0.886 45.932 45.100 -0.091 0.000 0.775 137 G HN 0.631 nan 8.290 nan 0.000 0.547 138 G N 0.092 108.823 108.800 -0.114 0.000 2.645 138 G HA2 -0.196 3.765 3.960 0.001 0.000 0.246 138 G HA3 -0.196 3.765 3.960 0.001 0.000 0.246 138 G C -0.899 173.960 174.900 -0.069 0.000 1.322 138 G CA 0.094 45.141 45.100 -0.088 0.000 0.898 138 G HN 0.176 nan 8.290 nan 0.000 0.573 139 P HA -0.112 nan 4.420 nan 0.000 0.216 139 P C 1.867 179.169 177.300 0.002 0.000 1.154 139 P CA 2.177 65.268 63.100 -0.016 0.000 0.865 139 P CB -0.099 31.597 31.700 -0.007 0.000 0.789 140 Q N -1.419 118.383 119.800 0.004 0.000 2.364 140 Q HA 0.008 4.349 4.340 0.001 0.000 0.207 140 Q C 1.873 177.898 176.000 0.042 0.000 0.970 140 Q CA 1.172 56.989 55.803 0.023 0.000 0.888 140 Q CB -0.340 28.411 28.738 0.022 0.000 0.951 140 Q HN 0.235 nan 8.270 nan 0.000 0.469 141 A N 0.200 123.032 122.820 0.019 0.000 2.147 141 A HA 0.076 4.397 4.320 0.001 0.000 0.211 141 A C 1.895 179.519 177.584 0.066 0.000 1.160 141 A CA -0.038 52.024 52.037 0.041 0.000 0.781 141 A CB -0.109 18.845 19.000 -0.076 0.000 0.842 141 A HN 0.226 nan 8.150 nan 0.000 0.475 142 L N -0.525 120.727 121.223 0.049 0.000 2.042 142 L HA -0.253 4.088 4.340 0.001 0.000 0.210 142 L C 3.115 180.099 176.870 0.191 0.000 1.076 142 L CA 1.258 56.176 54.840 0.129 0.000 0.749 142 L CB -0.522 41.590 42.059 0.089 0.000 0.893 142 L HN 0.471 nan 8.230 nan 0.000 0.432 143 A N 0.019 122.918 122.820 0.132 0.000 1.873 143 A HA -0.288 4.033 4.320 0.001 0.000 0.218 143 A C 2.488 180.159 177.584 0.145 0.000 1.193 143 A CA 2.225 54.334 52.037 0.119 0.000 0.629 143 A CB -0.903 18.150 19.000 0.088 0.000 0.826 143 A HN 0.455 nan 8.150 nan 0.000 0.447 144 A N -1.720 121.212 122.820 0.188 0.000 1.902 144 A HA -0.076 4.244 4.320 0.001 0.000 0.217 144 A C 2.152 179.920 177.584 0.307 0.000 1.181 144 A CA 1.753 53.923 52.037 0.221 0.000 0.623 144 A CB -0.844 18.310 19.000 0.257 0.000 0.818 144 A HN 0.844 nan 8.150 nan 0.000 0.443 145 Y N 0.884 121.332 120.300 0.248 0.000 2.097 145 Y HA -0.209 4.341 4.550 0.001 0.000 0.282 145 Y C 2.096 178.053 175.900 0.095 0.000 1.152 145 Y CA 2.344 60.554 58.100 0.184 0.000 1.136 145 Y CB -0.356 38.071 38.460 -0.054 0.000 0.975 145 Y HN 0.251 nan 8.280 nan 0.000 0.498 146 K N -0.064 120.250 120.400 -0.143 0.000 2.280 146 K HA -0.028 4.293 4.320 0.001 0.000 0.202 146 K C 1.957 178.574 176.600 0.028 0.000 1.047 146 K CA 0.800 56.974 56.287 -0.189 0.000 0.942 146 K CB -0.227 32.285 32.500 0.019 0.000 0.739 146 K HN 0.421 nan 8.250 nan 0.000 0.457 147 A N 0.217 123.088 122.820 0.085 0.000 2.251 147 A HA 0.203 4.524 4.320 0.001 0.000 0.209 147 A C 1.321 179.040 177.584 0.225 0.000 1.187 147 A CA 0.743 52.878 52.037 0.163 0.000 0.823 147 A CB -0.171 18.892 19.000 0.106 0.000 0.846 147 A HN 0.378 nan 8.150 nan 0.000 0.486 148 G N -0.466 108.409 108.800 0.126 0.000 2.141 148 G HA2 -0.213 3.747 3.960 0.001 0.000 0.231 148 G HA3 -0.213 3.747 3.960 0.001 0.000 0.231 148 G C 0.263 175.220 174.900 0.095 0.000 0.984 148 G CA 0.425 45.589 45.100 0.106 0.000 0.660 148 G HN 0.394 nan 8.290 nan 0.000 0.525 149 D N -0.711 119.749 120.400 0.100 0.000 2.363 149 D HA 0.122 4.762 4.640 0.001 0.000 0.220 149 D C 0.953 177.170 176.300 -0.139 0.000 0.994 149 D CA 0.653 54.639 54.000 -0.024 0.000 0.890 149 D CB -0.031 40.711 40.800 -0.097 0.000 0.906 149 D HN 0.615 nan 8.370 nan 0.000 0.530 150 Y N -0.065 120.298 120.300 0.105 0.000 2.716 150 Y HA 0.179 4.731 4.550 0.002 0.000 0.260 150 Y C 1.673 177.735 175.900 0.270 0.000 1.141 150 Y CA -0.396 57.793 58.100 0.148 0.000 1.168 150 Y CB 0.472 38.905 38.460 -0.045 0.000 1.189 150 Y HN -0.174 nan 8.280 nan 0.000 0.549 151 L N 0.743 122.121 121.223 0.259 0.000 2.046 151 L HA -0.229 4.111 4.340 0.001 0.000 0.208 151 L C 2.373 179.344 176.870 0.169 0.000 1.077 151 L CA 2.254 57.186 54.840 0.153 0.000 0.747 151 L CB -0.910 41.183 42.059 0.057 0.000 0.896 151 L HN 0.546 nan 8.230 nan 0.000 0.432 152 E N -0.731 119.568 120.200 0.166 0.000 2.153 152 E HA -0.267 4.084 4.350 0.001 0.000 0.194 152 E C 1.865 178.494 176.600 0.048 0.000 0.988 152 E CA 1.535 57.973 56.400 0.064 0.000 0.811 152 E CB -0.468 29.209 29.700 -0.039 0.000 0.746 152 E HN 0.520 nan 8.360 nan 0.000 0.466 153 H N 1.144 120.292 119.070 0.130 0.000 2.423 153 H HA 0.105 4.662 4.556 0.001 0.000 0.297 153 H C 2.162 177.586 175.328 0.160 0.000 1.075 153 H CA 1.437 57.584 56.048 0.164 0.000 1.342 153 H CB -0.219 29.705 29.762 0.271 0.000 1.395 153 H HN 0.395 nan 8.280 nan 0.000 0.530 154 A N 0.818 123.794 122.820 0.260 0.000 1.902 154 A HA -0.123 4.197 4.320 0.001 0.000 0.217 154 A C 2.316 179.859 177.584 -0.069 0.000 1.181 154 A CA 1.475 53.557 52.037 0.076 0.000 0.623 154 A CB -0.688 18.255 19.000 -0.095 0.000 0.818 154 A HN 0.352 nan 8.150 nan 0.000 0.443 155 I N -0.351 120.201 120.570 -0.030 0.000 2.179 155 I HA -0.191 3.980 4.170 0.001 0.000 0.242 155 I C 2.739 178.833 176.117 -0.039 0.000 1.088 155 I CA 1.152 62.418 61.300 -0.057 0.000 1.357 155 I CB -0.743 37.242 38.000 -0.025 0.000 1.051 155 I HN 0.387 nan 8.210 nan 0.000 0.409 156 G N 0.541 109.337 108.800 -0.006 0.000 2.440 156 G HA2 -0.263 3.697 3.960 0.001 0.000 0.218 156 G HA3 -0.263 3.697 3.960 0.001 0.000 0.218 156 G C 1.216 176.130 174.900 0.023 0.000 1.154 156 G CA 1.102 46.197 45.100 -0.008 0.000 0.767 156 G HN 0.286 nan 8.290 nan 0.000 0.552 157 D N 0.050 120.505 120.400 0.091 0.000 2.097 157 D HA -0.082 4.559 4.640 0.001 0.000 0.195 157 D C 2.750 179.098 176.300 0.080 0.000 0.989 157 D CA 0.684 54.765 54.000 0.136 0.000 0.827 157 D CB -0.471 40.521 40.800 0.320 0.000 0.966 157 D HN 0.196 nan 8.370 nan 0.000 0.456 158 V N 0.835 120.764 119.914 0.025 0.000 2.358 158 V HA -0.177 3.944 4.120 0.001 0.000 0.246 158 V C 2.551 178.591 176.094 -0.090 0.000 1.047 158 V CA 1.000 63.274 62.300 -0.043 0.000 1.035 158 V CB -0.392 31.359 31.823 -0.120 0.000 0.658 158 V HN 0.233 nan 8.190 nan 0.000 0.452 159 L N 0.080 121.247 121.223 -0.094 0.000 2.083 159 L HA -0.175 4.166 4.340 0.001 0.000 0.209 159 L C 2.742 179.548 176.870 -0.107 0.000 1.083 159 L CA 1.552 56.317 54.840 -0.124 0.000 0.752 159 L CB -0.852 41.145 42.059 -0.102 0.000 0.899 159 L HN 0.385 nan 8.230 nan 0.000 0.433 160 A N 0.423 123.208 122.820 -0.059 0.000 1.940 160 A HA -0.194 4.126 4.320 0.001 0.000 0.219 160 A C 2.192 179.744 177.584 -0.054 0.000 1.176 160 A CA 1.520 53.531 52.037 -0.044 0.000 0.631 160 A CB -0.594 18.399 19.000 -0.012 0.000 0.814 160 A HN 0.348 nan 8.150 nan 0.000 0.446 161 I N -0.351 120.186 120.570 -0.054 0.000 2.142 161 I HA -0.274 3.896 4.170 0.001 0.000 0.240 161 I C 2.310 178.364 176.117 -0.105 0.000 1.078 161 I CA 1.475 62.740 61.300 -0.058 0.000 1.343 161 I CB -0.341 37.635 38.000 -0.040 0.000 1.046 161 I HN 0.304 nan 8.210 nan 0.000 0.405 162 I N 0.519 120.970 120.570 -0.199 0.000 2.208 162 I HA -0.300 3.871 4.170 0.001 0.000 0.245 162 I C 2.396 178.387 176.117 -0.209 0.000 1.097 162 I CA 1.636 62.726 61.300 -0.350 0.000 1.363 162 I CB -0.426 37.182 38.000 -0.655 0.000 1.051 162 I HN 0.257 nan 8.210 nan 0.000 0.413 163 E N 0.616 120.726 120.200 -0.149 0.000 2.106 163 E HA -0.129 4.221 4.350 0.001 0.000 0.192 163 E C 2.294 178.863 176.600 -0.052 0.000 0.984 163 E CA 1.077 57.425 56.400 -0.088 0.000 0.806 163 E CB -0.296 29.360 29.700 -0.073 0.000 0.750 163 E HN 0.577 nan 8.360 nan 0.000 0.458 164 G N 0.958 109.729 108.800 -0.047 0.000 2.471 164 G HA2 -0.132 3.828 3.960 0.001 0.000 0.219 164 G HA3 -0.132 3.828 3.960 0.001 0.000 0.219 164 G C 1.084 175.975 174.900 -0.015 0.000 1.125 164 G CA 0.451 45.535 45.100 -0.026 0.000 0.775 164 G HN 0.276 nan 8.290 nan 0.000 0.548 165 A N 0.340 123.152 122.820 -0.015 0.000 3.033 165 A HA 0.711 5.031 4.320 0.001 0.000 0.250 165 A C 1.233 178.829 177.584 0.019 0.000 1.633 165 A CA 0.743 52.785 52.037 0.009 0.000 1.290 165 A CB -1.308 17.709 19.000 0.030 0.000 1.048 165 A HN 1.848 nan 8.150 nan 0.000 0.648 166 A N 0.000 122.825 122.820 0.008 0.000 2.254 166 A HA 0.000 4.321 4.320 0.001 0.000 0.244 166 A CA 0.000 52.042 52.037 0.009 0.000 0.836 166 A CB 0.000 19.006 19.000 0.010 0.000 0.831 166 A HN 0.000 nan 8.150 nan 0.000 0.486