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 3n8k_1_M DATA FIRST_RESID -6 DATA SEQUENCE LYFQSHMSEL IVNVINGPNL GRLGRREPAV YGGTTHDELV ALIEREAAEL DATA SEQUENCE GLKAVVRQSD SEAQLLDWIH QAADAAEPVI LNAGGLTHTS VALRDACAEL DATA SEQUENCE SAPLIEVHIS NVHAREEFRR HSYLSPIATG VIVGLGIQGY LLALRYLAEH DATA SEQUENCE V 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 -6 L HA 0.000 nan 4.340 nan 0.000 0.249 -6 L C 0.000 176.888 176.870 0.030 0.000 1.165 -6 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 -6 L CB 0.000 nan 42.059 nan 0.000 0.961 -5 Y N -1.561 118.635 120.300 -0.174 0.000 2.558 -5 Y HA 0.805 5.355 4.550 0.000 0.000 0.333 -5 Y C -1.091 174.687 175.900 -0.204 0.000 1.125 -5 Y CA -2.286 55.729 58.100 -0.143 0.000 1.039 -5 Y CB 0.512 38.960 38.460 -0.019 0.000 1.331 -5 Y HN 0.524 nan 8.280 nan 0.000 0.456 -4 F N 2.306 122.338 119.950 0.137 0.000 2.389 -4 F HA 0.526 5.053 4.527 0.000 0.000 0.337 -4 F C 0.307 176.209 175.800 0.171 0.000 1.112 -4 F CA 0.101 58.147 58.000 0.076 0.000 1.192 -4 F CB 1.359 40.399 39.000 0.067 0.000 1.185 -4 F HN 0.625 nan 8.300 nan 0.000 0.552 -3 Q N 1.666 121.646 119.800 0.299 0.000 2.281 -3 Q HA 0.331 4.671 4.340 0.000 0.000 0.263 -3 Q C -1.068 175.035 176.000 0.172 0.000 0.989 -3 Q CA -0.677 55.270 55.803 0.240 0.000 0.852 -3 Q CB 1.946 30.837 28.738 0.255 0.000 1.337 -3 Q HN 0.802 nan 8.270 nan 0.000 0.418 -2 S N 1.441 117.216 115.700 0.125 0.000 2.603 -2 S HA 0.091 4.561 4.470 0.000 0.000 0.268 -2 S C 0.892 175.528 174.600 0.061 0.000 1.317 -2 S CA 0.507 58.761 58.200 0.091 0.000 1.012 -2 S CB 0.496 63.705 63.200 0.015 0.000 0.926 -2 S HN 0.919 nan 8.310 nan 0.000 0.539 -1 H N 0.189 119.289 119.070 0.049 0.000 2.457 -1 H HA -0.032 4.524 4.556 0.000 0.000 0.297 -1 H C 2.014 177.364 175.328 0.036 0.000 1.092 -1 H CA 1.783 57.855 56.048 0.039 0.000 1.309 -1 H CB -0.548 29.230 29.762 0.027 0.000 1.382 -1 H HN 0.614 nan 8.280 nan 0.000 0.535 0 M N 0.403 119.691 119.600 -0.521 0.000 2.514 0 M HA 0.187 4.667 4.480 0.000 0.000 0.258 0 M C 2.370 178.598 176.300 -0.121 0.000 1.119 0 M CA 1.548 56.656 55.300 -0.320 0.000 1.111 0 M CB -0.871 nan 32.600 nan 0.000 1.390 0 M HN 0.475 nan 8.290 nan 0.000 0.475 1 S N 0.332 115.990 115.700 -0.070 0.000 2.402 1 S HA -0.149 4.321 4.470 0.000 0.000 0.229 1 S C 1.882 176.493 174.600 0.019 0.000 1.021 1 S CA 1.540 59.737 58.200 -0.006 0.000 0.974 1 S CB -0.357 62.867 63.200 0.039 0.000 0.800 1 S HN 0.852 nan 8.310 nan 0.000 0.484 2 E N 0.790 121.009 120.200 0.032 0.000 2.160 2 E HA -0.092 4.258 4.350 0.000 0.000 0.195 2 E C 1.530 178.145 176.600 0.025 0.000 0.991 2 E CA 0.879 57.304 56.400 0.042 0.000 0.810 2 E CB -0.181 29.550 29.700 0.052 0.000 0.742 2 E HN 0.461 nan 8.360 nan 0.000 0.466 3 L N 0.493 121.721 121.223 0.008 0.000 2.509 3 L HA 0.142 4.482 4.340 0.000 0.000 0.222 3 L C 0.608 177.476 176.870 -0.004 0.000 1.123 3 L CA -0.059 54.783 54.840 0.003 0.000 0.856 3 L CB 0.205 42.264 42.059 -0.001 0.000 0.985 3 L HN 0.016 nan 8.230 nan 0.000 0.456 4 I N 0.824 121.390 120.570 -0.008 0.000 2.297 4 I HA 0.161 4.331 4.170 0.000 0.000 0.291 4 I C -0.533 175.580 176.117 -0.008 0.000 1.033 4 I CA -0.341 60.951 61.300 -0.014 0.000 1.253 4 I CB 1.379 39.367 38.000 -0.020 0.000 1.396 4 I HN -0.254 nan 8.210 nan 0.000 0.476 5 V N 6.550 126.457 119.914 -0.011 0.000 2.370 5 V HA 0.266 4.386 4.120 0.000 0.000 0.283 5 V C 0.121 176.197 176.094 -0.030 0.000 1.023 5 V CA -0.791 61.505 62.300 -0.007 0.000 0.857 5 V CB 1.278 33.106 31.823 0.008 0.000 0.985 5 V HN 0.620 nan 8.190 nan 0.000 0.443 6 N N 3.806 122.486 118.700 -0.033 0.000 2.414 6 N HA 0.293 5.033 4.740 0.000 0.000 0.256 6 N C -0.640 174.838 175.510 -0.053 0.000 1.029 6 N CA -0.157 52.852 53.050 -0.069 0.000 0.948 6 N CB 2.053 40.500 38.487 -0.068 0.000 1.102 6 N HN 0.400 nan 8.380 nan 0.000 0.496 7 V N 4.757 124.626 119.914 -0.076 0.000 2.333 7 V HA 0.387 4.507 4.120 0.000 0.000 0.274 7 V C 0.464 176.518 176.094 -0.067 0.000 1.028 7 V CA -0.523 61.759 62.300 -0.030 0.000 0.851 7 V CB 0.421 32.225 31.823 -0.032 0.000 1.000 7 V HN 0.454 nan 8.190 nan 0.000 0.456 8 I N 5.216 125.785 120.570 -0.001 0.000 2.362 8 I HA 0.449 4.619 4.170 0.000 0.000 0.289 8 I C -0.251 175.931 176.117 0.108 0.000 0.994 8 I CA -0.345 60.964 61.300 0.015 0.000 1.158 8 I CB 1.451 39.492 38.000 0.067 0.000 1.315 8 I HN 0.484 nan 8.210 nan 0.000 0.451 9 N N 4.481 123.257 118.700 0.128 0.000 2.400 9 N HA 0.462 5.202 4.740 0.000 0.000 0.288 9 N C 0.127 175.726 175.510 0.148 0.000 1.024 9 N CA -0.205 52.946 53.050 0.169 0.000 0.894 9 N CB 2.352 40.974 38.487 0.225 0.000 1.173 9 N HN 0.752 nan 8.380 nan 0.000 0.487 10 G N 1.458 110.332 108.800 0.122 0.000 2.531 10 G HA2 0.366 4.326 3.960 0.000 0.000 0.253 10 G HA3 0.366 4.326 3.960 0.000 0.000 0.253 10 G C -2.543 172.388 174.900 0.052 0.000 1.439 10 G CA -1.065 44.090 45.100 0.092 0.000 1.056 10 G HN 0.289 nan 8.290 nan 0.000 0.555 11 P HA 0.044 nan 4.420 nan 0.000 0.265 11 P C -0.013 177.282 177.300 -0.009 0.000 1.187 11 P CA 0.447 63.553 63.100 0.010 0.000 0.766 11 P CB 0.367 32.077 31.700 0.016 0.000 0.820 12 N N 0.283 118.966 118.700 -0.029 0.000 2.955 12 N HA -0.189 4.551 4.740 0.000 0.000 0.230 12 N C 0.704 176.161 175.510 -0.088 0.000 0.891 12 N CA 0.998 54.016 53.050 -0.054 0.000 1.002 12 N CB -1.706 36.750 38.487 -0.052 0.000 1.063 12 N HN 0.358 nan 8.380 nan 0.000 0.601 13 L N 0.428 121.611 121.223 -0.068 0.000 2.418 13 L HA 0.108 4.448 4.340 0.000 0.000 0.218 13 L C 2.350 179.193 176.870 -0.046 0.000 1.125 13 L CA 1.176 55.991 54.840 -0.040 0.000 0.835 13 L CB -0.142 41.945 42.059 0.048 0.000 0.953 13 L HN 0.296 nan 8.230 nan 0.000 0.454 14 G N -0.613 108.088 108.800 -0.165 0.000 2.679 14 G HA2 -0.123 3.837 3.960 0.000 0.000 0.212 14 G HA3 -0.123 3.837 3.960 0.000 0.000 0.212 14 G C 1.505 176.349 174.900 -0.093 0.000 1.137 14 G CA -0.065 44.877 45.100 -0.262 0.000 0.787 14 G HN 0.147 nan 8.290 nan 0.000 0.534 15 R N -0.185 120.282 120.500 -0.056 0.000 2.388 15 R HA 0.248 4.589 4.340 0.000 0.000 0.247 15 R C 1.110 177.409 176.300 -0.002 0.000 0.931 15 R CA -0.088 55.997 56.100 -0.024 0.000 1.082 15 R CB -0.964 29.320 30.300 -0.028 0.000 1.135 15 R HN 0.357 nan 8.270 nan 0.000 0.525 16 L N -0.026 121.205 121.223 0.015 0.000 2.485 16 L HA 0.429 4.769 4.340 0.000 0.000 0.275 16 L C 1.597 178.500 176.870 0.056 0.000 1.207 16 L CA 1.057 55.920 54.840 0.040 0.000 0.855 16 L CB -0.712 41.390 42.059 0.071 0.000 1.114 16 L HN 0.507 nan 8.230 nan 0.000 0.485 17 G N 1.171 110.012 108.800 0.068 0.000 2.397 17 G HA2 -0.226 3.734 3.960 0.000 0.000 0.211 17 G HA3 -0.226 3.734 3.960 0.000 0.000 0.211 17 G C 1.212 176.146 174.900 0.058 0.000 1.077 17 G CA 1.163 46.298 45.100 0.059 0.000 0.649 17 G HN 1.700 nan 8.290 nan 0.000 0.511 18 R N 0.371 120.903 120.500 0.053 0.000 2.279 18 R HA 0.362 4.702 4.340 0.000 0.000 0.195 18 R C 0.945 177.286 176.300 0.067 0.000 0.905 18 R CA -0.298 55.832 56.100 0.050 0.000 1.044 18 R CB 0.188 30.509 30.300 0.035 0.000 1.056 18 R HN 0.231 nan 8.270 nan 0.000 0.535 19 R N 3.231 123.777 120.500 0.077 0.000 2.404 19 R HA 0.003 4.343 4.340 0.000 0.000 0.315 19 R C -0.555 175.879 176.300 0.222 0.000 1.032 19 R CA 0.399 56.567 56.100 0.114 0.000 0.992 19 R CB 0.278 30.599 30.300 0.035 0.000 0.959 19 R HN 0.357 nan 8.270 nan 0.000 0.428 20 E N 3.425 123.741 120.200 0.193 0.000 1.477 20 E HA -0.208 4.142 4.350 0.000 0.000 0.193 20 E C -1.792 174.890 176.600 0.136 0.000 1.137 20 E CA -0.299 56.196 56.400 0.157 0.000 0.566 20 E CB -0.309 29.487 29.700 0.159 0.000 1.013 20 E HN 0.449 nan 8.360 nan 0.000 0.267 21 P HA -0.216 nan 4.420 nan 0.000 0.219 21 P C 1.256 178.577 177.300 0.034 0.000 1.146 21 P CA 1.625 64.770 63.100 0.075 0.000 0.808 21 P CB 0.205 31.937 31.700 0.054 0.000 0.779 22 A N -0.989 121.833 122.820 0.005 0.000 2.015 22 A HA -0.088 4.232 4.320 0.000 0.000 0.219 22 A C 2.131 179.666 177.584 -0.081 0.000 1.163 22 A CA 1.570 53.590 52.037 -0.029 0.000 0.646 22 A CB -1.273 17.709 19.000 -0.030 0.000 0.806 22 A HN 0.080 nan 8.150 nan 0.000 0.448 23 V N -2.604 117.223 119.914 -0.145 0.000 2.521 23 V HA -0.054 4.066 4.120 0.000 0.000 0.239 23 V C 1.910 177.765 176.094 -0.399 0.000 1.053 23 V CA 1.227 63.307 62.300 -0.367 0.000 1.073 23 V CB -0.809 30.631 31.823 -0.637 0.000 0.746 23 V HN 0.636 nan 8.190 nan 0.000 0.476 24 Y N 0.449 120.768 120.300 0.032 0.000 2.442 24 Y HA 0.575 5.125 4.550 0.000 0.000 0.250 24 Y C 1.309 177.239 175.900 0.049 0.000 1.113 24 Y CA 0.499 58.629 58.100 0.049 0.000 1.273 24 Y CB 0.666 39.163 38.460 0.062 0.000 1.138 24 Y HN 0.372 nan 8.280 nan 0.000 0.522 25 G N -0.089 108.800 108.800 0.148 0.000 2.661 25 G HA2 -0.048 3.912 3.960 0.000 0.000 0.685 25 G HA3 -0.048 3.912 3.960 0.000 0.000 0.685 25 G C 0.578 175.536 174.900 0.097 0.000 1.298 25 G CA -0.524 44.637 45.100 0.101 0.000 0.855 25 G HN 0.400 nan 8.290 nan 0.000 0.560 26 G N -0.859 107.980 108.800 0.066 0.000 3.141 26 G HA2 0.434 4.394 3.960 0.000 0.000 0.218 26 G HA3 0.434 4.394 3.960 0.000 0.000 0.218 26 G C 0.717 175.644 174.900 0.047 0.000 1.170 26 G CA 1.228 46.361 45.100 0.054 0.000 0.769 26 G HN 1.053 nan 8.290 nan 0.000 0.546 27 T N 2.072 116.656 114.554 0.050 0.000 2.814 27 T HA 0.386 4.736 4.350 0.000 0.000 0.297 27 T C 0.884 175.604 174.700 0.032 0.000 0.956 27 T CA -0.074 62.045 62.100 0.032 0.000 1.123 27 T CB 1.184 70.067 68.868 0.025 0.000 0.902 27 T HN 0.295 nan 8.240 nan 0.000 0.528 28 T N 0.378 114.945 114.554 0.021 0.000 2.828 28 T HA 0.133 4.483 4.350 0.000 0.000 0.290 28 T C 1.263 175.977 174.700 0.023 0.000 1.019 28 T CA -0.675 61.445 62.100 0.034 0.000 1.031 28 T CB 0.723 69.610 68.868 0.031 0.000 1.001 28 T HN 0.676 nan 8.240 nan 0.000 0.531 29 H N 0.469 119.517 119.070 -0.037 0.000 2.423 29 H HA -0.088 4.468 4.556 0.000 0.000 0.297 29 H C 1.159 176.445 175.328 -0.070 0.000 1.075 29 H CA 1.905 57.915 56.048 -0.063 0.000 1.342 29 H CB -0.009 29.719 29.762 -0.056 0.000 1.395 29 H HN 0.669 nan 8.280 nan 0.000 0.530 30 D N 0.625 121.052 120.400 0.045 0.000 2.117 30 D HA -0.121 4.519 4.640 0.000 0.000 0.197 30 D C 2.081 178.343 176.300 -0.063 0.000 0.987 30 D CA 0.886 54.885 54.000 -0.003 0.000 0.829 30 D CB -0.187 40.625 40.800 0.020 0.000 0.961 30 D HN 0.565 nan 8.370 nan 0.000 0.460 31 E N -0.071 120.095 120.200 -0.057 0.000 2.150 31 E HA -0.132 4.218 4.350 0.000 0.000 0.193 31 E C 2.013 178.547 176.600 -0.110 0.000 0.985 31 E CA 0.168 56.531 56.400 -0.063 0.000 0.814 31 E CB 0.007 29.685 29.700 -0.035 0.000 0.752 31 E HN 0.096 nan 8.360 nan 0.000 0.466 32 L N 0.430 121.544 121.223 -0.182 0.000 2.056 32 L HA -0.148 4.192 4.340 0.000 0.000 0.207 32 L C 2.136 178.823 176.870 -0.305 0.000 1.078 32 L CA 1.299 55.971 54.840 -0.279 0.000 0.749 32 L CB -0.258 41.540 42.059 -0.436 0.000 0.901 32 L HN -0.056 nan 8.230 nan 0.000 0.433 33 V N 0.211 119.936 119.914 -0.314 0.000 2.287 33 V HA -0.325 3.795 4.120 0.000 0.000 0.248 33 V C 2.814 178.822 176.094 -0.143 0.000 1.053 33 V CA 1.783 63.943 62.300 -0.233 0.000 1.027 33 V CB -1.477 30.245 31.823 -0.168 0.000 0.646 33 V HN 0.610 nan 8.190 nan 0.000 0.447 34 A N -0.522 122.233 122.820 -0.109 0.000 1.902 34 A HA -0.171 4.149 4.320 0.000 0.000 0.217 34 A C 2.235 179.779 177.584 -0.065 0.000 1.181 34 A CA 1.882 53.876 52.037 -0.071 0.000 0.623 34 A CB -0.544 18.425 19.000 -0.052 0.000 0.818 34 A HN 0.504 nan 8.150 nan 0.000 0.443 35 L N -0.808 120.369 121.223 -0.077 0.000 2.093 35 L HA -0.131 4.209 4.340 0.000 0.000 0.208 35 L C 2.453 179.290 176.870 -0.054 0.000 1.085 35 L CA 1.074 55.880 54.840 -0.057 0.000 0.755 35 L CB -0.348 41.679 42.059 -0.054 0.000 0.904 35 L HN 0.388 nan 8.230 nan 0.000 0.435 36 I N -0.542 119.976 120.570 -0.087 0.000 2.202 36 I HA -0.254 3.916 4.170 0.000 0.000 0.242 36 I C 2.394 178.480 176.117 -0.051 0.000 1.091 36 I CA 1.237 62.494 61.300 -0.071 0.000 1.368 36 I CB -0.240 37.686 38.000 -0.125 0.000 1.058 36 I HN 0.234 nan 8.210 nan 0.000 0.410 37 E N 0.385 120.547 120.200 -0.063 0.000 2.118 37 E HA -0.258 4.092 4.350 0.000 0.000 0.195 37 E C 2.312 178.894 176.600 -0.031 0.000 0.992 37 E CA 0.936 57.308 56.400 -0.047 0.000 0.804 37 E CB -0.106 29.563 29.700 -0.052 0.000 0.741 37 E HN 0.319 nan 8.360 nan 0.000 0.458 38 R N 0.816 121.298 120.500 -0.029 0.000 2.066 38 R HA -0.169 4.172 4.340 0.000 0.000 0.232 38 R C 2.203 178.497 176.300 -0.010 0.000 1.131 38 R CA 1.508 57.597 56.100 -0.018 0.000 0.955 38 R CB -0.005 30.284 30.300 -0.018 0.000 0.851 38 R HN 0.020 nan 8.270 nan 0.000 0.432 39 E N 0.280 120.475 120.200 -0.008 0.000 2.106 39 E HA -0.094 4.256 4.350 0.000 0.000 0.192 39 E C 1.633 178.236 176.600 0.005 0.000 0.984 39 E CA 1.491 57.892 56.400 0.002 0.000 0.806 39 E CB -0.122 29.584 29.700 0.010 0.000 0.750 39 E HN 0.387 nan 8.360 nan 0.000 0.458 40 A N 0.782 123.602 122.820 -0.000 0.000 1.902 40 A HA -0.065 4.255 4.320 0.000 0.000 0.217 40 A C 2.432 180.016 177.584 0.000 0.000 1.181 40 A CA 1.968 54.006 52.037 0.002 0.000 0.623 40 A CB -0.989 18.007 19.000 -0.007 0.000 0.818 40 A HN 0.392 nan 8.150 nan 0.000 0.443 41 A N -0.296 122.522 122.820 -0.004 0.000 1.930 41 A HA -0.150 4.170 4.320 0.000 0.000 0.217 41 A C 1.895 179.479 177.584 0.000 0.000 1.175 41 A CA 1.568 53.603 52.037 -0.003 0.000 0.627 41 A CB -0.470 18.526 19.000 -0.007 0.000 0.815 41 A HN 0.639 nan 8.150 nan 0.000 0.443 42 E N -0.421 119.780 120.200 0.002 0.000 2.150 42 E HA -0.073 4.277 4.350 0.000 0.000 0.193 42 E C 1.569 178.173 176.600 0.006 0.000 0.985 42 E CA 0.852 57.254 56.400 0.004 0.000 0.814 42 E CB -0.171 29.532 29.700 0.005 0.000 0.752 42 E HN 0.629 nan 8.360 nan 0.000 0.466 43 L N -0.840 120.388 121.223 0.008 0.000 2.509 43 L HA 0.143 4.483 4.340 0.000 0.000 0.222 43 L C 1.325 178.200 176.870 0.009 0.000 1.123 43 L CA 0.425 55.271 54.840 0.011 0.000 0.856 43 L CB 0.282 42.351 42.059 0.017 0.000 0.985 43 L HN 0.262 nan 8.230 nan 0.000 0.456 44 G N 0.276 109.080 108.800 0.007 0.000 2.130 44 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 44 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 44 G C -0.092 174.812 174.900 0.007 0.000 0.999 44 G CA -0.220 44.884 45.100 0.007 0.000 0.686 44 G HN 0.177 nan 8.290 nan 0.000 0.515 45 L N -0.896 120.331 121.223 0.005 0.000 2.304 45 L HA 0.941 5.281 4.340 0.000 0.000 0.268 45 L C 0.531 177.399 176.870 -0.003 0.000 1.010 45 L CA -0.665 54.177 54.840 0.004 0.000 0.813 45 L CB 1.651 43.716 42.059 0.009 0.000 1.315 45 L HN 0.228 nan 8.230 nan 0.000 0.445 46 K N 0.578 120.973 120.400 -0.008 0.000 2.376 46 K HA 0.860 5.180 4.320 0.000 0.000 0.257 46 K C -0.840 175.746 176.600 -0.024 0.000 0.939 46 K CA -0.276 56.001 56.287 -0.017 0.000 0.809 46 K CB 1.654 34.143 32.500 -0.019 0.000 1.121 46 K HN 0.734 nan 8.250 nan 0.000 0.425 47 A N 1.274 124.075 122.820 -0.032 0.000 2.304 47 A HA 0.696 5.016 4.320 0.000 0.000 0.323 47 A C -0.604 176.940 177.584 -0.068 0.000 1.195 47 A CA -0.577 51.433 52.037 -0.045 0.000 0.826 47 A CB 1.056 20.030 19.000 -0.044 0.000 1.184 47 A HN 0.824 nan 8.150 nan 0.000 0.496 48 V N 4.035 123.896 119.914 -0.087 0.000 2.293 48 V HA 0.269 4.389 4.120 0.000 0.000 0.275 48 V C -0.267 175.723 176.094 -0.173 0.000 1.021 48 V CA -0.453 61.772 62.300 -0.126 0.000 0.815 48 V CB 0.958 32.699 31.823 -0.137 0.000 1.025 48 V HN 0.604 nan 8.190 nan 0.000 0.448 49 V N 6.374 126.188 119.914 -0.166 0.000 2.383 49 V HA 0.559 4.679 4.120 0.000 0.000 0.275 49 V C 0.278 176.251 176.094 -0.201 0.000 1.036 49 V CA -0.469 61.724 62.300 -0.179 0.000 0.889 49 V CB 0.983 32.699 31.823 -0.179 0.000 0.985 49 V HN 0.816 nan 8.190 nan 0.000 0.459 50 R N 3.255 123.583 120.500 -0.287 0.000 2.771 50 R HA 0.663 5.003 4.340 0.000 0.000 0.274 50 R C -1.195 174.985 176.300 -0.201 0.000 0.987 50 R CA -0.821 55.024 56.100 -0.424 0.000 0.908 50 R CB 2.468 32.043 30.300 -1.208 0.000 1.213 50 R HN 0.611 nan 8.270 nan 0.000 0.468 51 Q N 1.323 121.106 119.800 -0.029 0.000 2.315 51 Q HA 0.467 4.807 4.340 0.000 0.000 0.273 51 Q C -1.810 174.345 176.000 0.258 0.000 1.053 51 Q CA -0.265 55.589 55.803 0.083 0.000 0.817 51 Q CB 2.656 31.240 28.738 -0.256 0.000 1.326 51 Q HN 0.608 nan 8.270 nan 0.000 0.423 52 S N 2.176 118.025 115.700 0.249 0.000 2.533 52 S HA 0.350 4.820 4.470 0.000 0.000 0.271 52 S C -0.856 173.770 174.600 0.043 0.000 1.143 52 S CA -0.444 57.833 58.200 0.128 0.000 0.891 52 S CB 1.047 64.276 63.200 0.048 0.000 1.105 52 S HN 0.577 nan 8.310 nan 0.000 0.468 53 D N 1.657 122.056 120.400 -0.002 0.000 2.349 53 D HA 0.145 4.785 4.640 0.000 0.000 0.215 53 D C 0.465 176.748 176.300 -0.028 0.000 1.016 53 D CA 0.516 54.508 54.000 -0.013 0.000 0.870 53 D CB 0.430 41.219 40.800 -0.019 0.000 0.917 53 D HN 0.322 nan 8.370 nan 0.000 0.524 54 S N 0.280 115.948 115.700 -0.053 0.000 2.499 54 S HA 0.085 4.555 4.470 0.000 0.000 0.279 54 S C 1.139 175.684 174.600 -0.092 0.000 1.219 54 S CA -0.600 57.552 58.200 -0.080 0.000 1.062 54 S CB 1.782 64.914 63.200 -0.114 0.000 0.978 54 S HN 0.056 nan 8.310 nan 0.000 0.489 55 E N 4.169 124.324 120.200 -0.074 0.000 2.051 55 E HA -0.122 4.228 4.350 0.000 0.000 0.192 55 E C 2.038 178.572 176.600 -0.110 0.000 0.991 55 E CA 1.283 57.639 56.400 -0.073 0.000 0.799 55 E CB -0.309 29.358 29.700 -0.054 0.000 0.748 55 E HN 0.862 nan 8.360 nan 0.000 0.449 56 A N 0.757 123.508 122.820 -0.115 0.000 1.908 56 A HA -0.281 4.039 4.320 0.000 0.000 0.218 56 A C 2.121 179.574 177.584 -0.220 0.000 1.181 56 A CA 1.933 53.893 52.037 -0.128 0.000 0.627 56 A CB -0.677 18.262 19.000 -0.102 0.000 0.818 56 A HN 0.313 nan 8.150 nan 0.000 0.445 57 Q N -0.038 119.577 119.800 -0.307 0.000 2.079 57 Q HA -0.054 4.286 4.340 0.000 0.000 0.200 57 Q C 1.840 177.413 176.000 -0.713 0.000 0.974 57 Q CA 1.689 57.139 55.803 -0.589 0.000 0.840 57 Q CB -0.487 27.863 28.738 -0.648 0.000 0.898 57 Q HN 0.671 nan 8.270 nan 0.000 0.430 58 L N -0.456 120.555 121.223 -0.354 0.000 2.056 58 L HA -0.155 4.185 4.340 0.000 0.000 0.207 58 L C 2.332 179.130 176.870 -0.121 0.000 1.078 58 L CA 0.867 55.655 54.840 -0.087 0.000 0.749 58 L CB -0.536 41.530 42.059 0.012 0.000 0.901 58 L HN 0.254 nan 8.230 nan 0.000 0.433 59 L N -0.204 120.890 121.223 -0.216 0.000 2.042 59 L HA -0.258 4.082 4.340 0.000 0.000 0.210 59 L C 2.299 178.816 176.870 -0.589 0.000 1.076 59 L CA 1.403 56.018 54.840 -0.375 0.000 0.749 59 L CB -0.545 41.369 42.059 -0.242 0.000 0.893 59 L HN 0.297 nan 8.230 nan 0.000 0.432 60 D N -0.748 119.476 120.400 -0.294 0.000 2.117 60 D HA -0.218 4.422 4.640 0.000 0.000 0.197 60 D C 2.007 178.301 176.300 -0.011 0.000 0.987 60 D CA 1.176 55.111 54.000 -0.109 0.000 0.829 60 D CB -0.024 40.667 40.800 -0.182 0.000 0.961 60 D HN 0.199 nan 8.370 nan 0.000 0.460 61 W N 0.585 121.844 121.300 -0.069 0.000 2.363 61 W HA 0.012 4.673 4.660 0.000 0.000 0.296 61 W C 2.296 178.783 176.519 -0.055 0.000 1.212 61 W CA 0.284 57.604 57.345 -0.042 0.000 1.260 61 W CB -0.938 28.501 29.460 -0.035 0.000 1.131 61 W HN 0.127 nan 8.180 nan 0.000 0.530 62 I N -1.001 119.625 120.570 0.093 0.000 2.315 62 I HA -0.289 3.881 4.170 0.000 0.000 0.248 62 I C 2.183 178.319 176.117 0.031 0.000 1.117 62 I CA 1.384 62.689 61.300 0.008 0.000 1.404 62 I CB -0.702 37.250 38.000 -0.080 0.000 1.071 62 I HN -0.010 nan 8.210 nan 0.000 0.419 63 H N 0.243 119.352 119.070 0.065 0.000 2.352 63 H HA -0.200 4.356 4.556 0.000 0.000 0.299 63 H C 2.300 177.660 175.328 0.053 0.000 1.097 63 H CA 1.297 57.370 56.048 0.042 0.000 1.311 63 H CB -0.033 29.744 29.762 0.025 0.000 1.377 63 H HN 0.392 nan 8.280 nan 0.000 0.504 64 Q N 0.186 120.106 119.800 0.200 0.000 2.119 64 Q HA -0.096 4.244 4.340 0.000 0.000 0.201 64 Q C 2.599 178.663 176.000 0.106 0.000 0.972 64 Q CA 1.036 56.927 55.803 0.147 0.000 0.847 64 Q CB 0.016 28.857 28.738 0.170 0.000 0.903 64 Q HN 0.491 nan 8.270 nan 0.000 0.433 65 A N 0.817 123.694 122.820 0.096 0.000 1.968 65 A HA -0.013 4.307 4.320 0.000 0.000 0.217 65 A C 2.237 179.846 177.584 0.040 0.000 1.169 65 A CA 1.298 53.368 52.037 0.056 0.000 0.638 65 A CB -0.568 18.457 19.000 0.042 0.000 0.812 65 A HN 0.376 nan 8.150 nan 0.000 0.446 66 A N 0.176 123.029 122.820 0.054 0.000 1.898 66 A HA -0.140 4.180 4.320 0.000 0.000 0.216 66 A C 1.708 179.316 177.584 0.039 0.000 1.181 66 A CA 1.829 53.885 52.037 0.032 0.000 0.620 66 A CB -0.428 18.610 19.000 0.064 0.000 0.819 66 A HN 0.432 nan 8.150 nan 0.000 0.442 67 D N -0.150 120.290 120.400 0.068 0.000 2.194 67 D HA 0.093 4.734 4.640 0.000 0.000 0.204 67 D C 1.894 178.242 176.300 0.080 0.000 0.964 67 D CA 1.337 55.382 54.000 0.074 0.000 0.846 67 D CB -0.278 40.565 40.800 0.071 0.000 0.962 67 D HN 0.414 nan 8.370 nan 0.000 0.490 68 A N 0.272 123.133 122.820 0.069 0.000 2.251 68 A HA 0.469 4.789 4.320 0.000 0.000 0.209 68 A C 1.273 178.901 177.584 0.073 0.000 1.187 68 A CA 0.846 52.923 52.037 0.066 0.000 0.823 68 A CB -0.218 18.812 19.000 0.049 0.000 0.846 68 A HN 0.188 nan 8.150 nan 0.000 0.486 69 A N -0.144 122.712 122.820 0.061 0.000 2.745 69 A HA -0.193 4.127 4.320 0.000 0.000 0.296 69 A C -0.051 177.558 177.584 0.043 0.000 1.500 69 A CA 1.294 53.356 52.037 0.042 0.000 0.766 69 A CB -2.237 16.862 19.000 0.165 0.000 1.030 69 A HN 0.669 nan 8.150 nan 0.000 0.489 70 E N 0.723 120.937 120.200 0.024 0.000 2.191 70 E HA 0.476 4.826 4.350 0.000 0.000 0.278 70 E C -2.293 174.313 176.600 0.010 0.000 0.972 70 E CA -2.270 54.142 56.400 0.021 0.000 0.804 70 E CB 1.261 30.969 29.700 0.014 0.000 1.110 70 E HN 0.416 nan 8.360 nan 0.000 0.394 71 P HA -0.020 nan 4.420 nan 0.000 0.269 71 P C -0.671 176.636 177.300 0.011 0.000 1.209 71 P CA -0.011 63.101 63.100 0.020 0.000 0.776 71 P CB 0.701 32.425 31.700 0.040 0.000 0.876 72 V N 4.486 124.404 119.914 0.007 0.000 2.540 72 V HA 0.367 4.487 4.120 0.000 0.000 0.302 72 V C 0.436 176.530 176.094 -0.000 0.000 1.035 72 V CA -0.602 61.700 62.300 0.002 0.000 0.873 72 V CB 1.696 33.520 31.823 0.000 0.000 0.992 72 V HN 0.369 nan 8.190 nan 0.000 0.428 73 I N 5.785 126.361 120.570 0.010 0.000 2.330 73 I HA 0.433 4.603 4.170 0.000 0.000 0.289 73 I C -0.808 175.323 176.117 0.024 0.000 1.001 73 I CA -0.465 60.840 61.300 0.009 0.000 1.193 73 I CB 1.491 39.525 38.000 0.057 0.000 1.345 73 I HN 0.389 nan 8.210 nan 0.000 0.461 74 L N 7.743 128.951 121.223 -0.025 0.000 2.349 74 L HA 0.529 4.869 4.340 0.000 0.000 0.278 74 L C -0.792 176.045 176.870 -0.055 0.000 0.996 74 L CA -0.128 54.709 54.840 -0.006 0.000 0.825 74 L CB 1.420 43.474 42.059 -0.008 0.000 1.243 74 L HN 0.435 nan 8.230 nan 0.000 0.412 75 N N 3.790 122.513 118.700 0.038 0.000 2.626 75 N HA 0.446 5.186 4.740 0.000 0.000 0.242 75 N C 0.160 175.738 175.510 0.114 0.000 1.005 75 N CA 0.160 53.240 53.050 0.051 0.000 0.905 75 N CB 1.766 40.348 38.487 0.158 0.000 1.128 75 N HN 0.745 nan 8.380 nan 0.000 0.512 76 A N 2.123 125.004 122.820 0.101 0.000 2.259 76 A HA 0.425 4.745 4.320 0.000 0.000 0.208 76 A C 1.407 179.039 177.584 0.081 0.000 1.201 76 A CA 0.586 52.672 52.037 0.081 0.000 0.824 76 A CB -0.851 18.178 19.000 0.047 0.000 0.838 76 A HN 0.895 nan 8.150 nan 0.000 0.485 77 G N -0.459 108.411 108.800 0.118 0.000 2.591 77 G HA2 -0.235 3.725 3.960 0.000 0.000 0.298 77 G HA3 -0.235 3.725 3.960 0.000 0.000 0.298 77 G C 1.359 176.310 174.900 0.085 0.000 1.195 77 G CA 0.397 45.554 45.100 0.094 0.000 0.989 77 G HN 1.268 nan 8.290 nan 0.000 0.551 78 G N -0.267 108.599 108.800 0.111 0.000 2.448 78 G HA2 0.204 4.164 3.960 0.000 0.000 0.218 78 G HA3 0.204 4.164 3.960 0.000 0.000 0.218 78 G C 1.909 176.893 174.900 0.141 0.000 1.135 78 G CA 1.215 46.429 45.100 0.191 0.000 0.784 78 G HN 0.732 nan 8.290 nan 0.000 0.543 79 L N 0.917 122.177 121.223 0.061 0.000 2.275 79 L HA -0.070 4.270 4.340 0.000 0.000 0.215 79 L C 3.002 179.881 176.870 0.014 0.000 1.119 79 L CA 1.143 56.007 54.840 0.040 0.000 0.790 79 L CB -0.763 41.308 42.059 0.021 0.000 0.919 79 L HN 0.146 nan 8.230 nan 0.000 0.443 80 T N -1.598 112.899 114.554 -0.094 0.000 2.737 80 T HA -0.212 4.138 4.350 0.000 0.000 0.269 80 T C 1.478 176.088 174.700 -0.151 0.000 1.040 80 T CA 1.403 63.386 62.100 -0.194 0.000 1.142 80 T CB -0.322 68.308 68.868 -0.396 0.000 0.861 80 T HN 0.466 nan 8.240 nan 0.000 0.456 81 H N 0.044 119.240 119.070 0.211 0.000 2.551 81 H HA 0.245 4.802 4.556 0.000 0.000 0.271 81 H C 2.144 177.698 175.328 0.378 0.000 0.984 81 H CA 1.335 57.528 56.048 0.241 0.000 1.164 81 H CB 0.218 30.097 29.762 0.195 0.000 1.437 81 H HN 0.576 nan 8.280 nan 0.000 0.550 82 T N -3.419 111.371 114.554 0.394 0.000 2.980 82 T HA 0.089 4.439 4.350 0.000 0.000 0.252 82 T C 0.984 175.681 174.700 -0.005 0.000 0.962 82 T CA -0.203 62.056 62.100 0.264 0.000 0.932 82 T CB 0.113 69.065 68.868 0.140 0.000 1.188 82 T HN 0.028 nan 8.240 nan 0.000 0.500 83 S N 1.342 117.004 115.700 -0.063 0.000 2.410 83 S HA 0.477 4.947 4.470 0.000 0.000 0.304 83 S C 1.081 175.474 174.600 -0.345 0.000 1.095 83 S CA -0.609 57.486 58.200 -0.174 0.000 1.089 83 S CB 0.705 63.861 63.200 -0.073 0.000 0.968 83 S HN 0.233 nan 8.310 nan 0.000 0.480 84 V N 5.751 125.402 119.914 -0.438 0.000 2.488 84 V HA -0.044 4.076 4.120 0.000 0.000 0.246 84 V C 2.640 178.629 176.094 -0.176 0.000 1.046 84 V CA 1.915 63.978 62.300 -0.395 0.000 1.053 84 V CB -1.049 30.563 31.823 -0.351 0.000 0.679 84 V HN 0.923 nan 8.190 nan 0.000 0.458 85 A N -0.138 122.604 122.820 -0.129 0.000 1.940 85 A HA -0.218 4.102 4.320 0.000 0.000 0.219 85 A C 2.159 179.712 177.584 -0.051 0.000 1.176 85 A CA 2.065 54.062 52.037 -0.066 0.000 0.631 85 A CB -0.524 18.445 19.000 -0.051 0.000 0.814 85 A HN 0.451 nan 8.150 nan 0.000 0.446 86 L N -0.487 120.696 121.223 -0.067 0.000 2.093 86 L HA -0.059 4.281 4.340 0.000 0.000 0.208 86 L C 2.515 179.366 176.870 -0.032 0.000 1.085 86 L CA 1.941 56.750 54.840 -0.051 0.000 0.755 86 L CB -0.396 41.638 42.059 -0.041 0.000 0.904 86 L HN 0.473 nan 8.230 nan 0.000 0.435 87 R N -0.602 119.875 120.500 -0.037 0.000 2.075 87 R HA -0.157 4.183 4.340 0.000 0.000 0.232 87 R C 1.701 178.003 176.300 0.003 0.000 1.126 87 R CA 1.749 57.848 56.100 -0.002 0.000 0.963 87 R CB -0.304 30.001 30.300 0.008 0.000 0.858 87 R HN 0.379 nan 8.270 nan 0.000 0.435 88 D N 0.443 120.838 120.400 -0.008 0.000 2.144 88 D HA -0.124 4.516 4.640 0.000 0.000 0.199 88 D C 1.691 178.013 176.300 0.036 0.000 0.984 88 D CA 1.473 55.480 54.000 0.012 0.000 0.834 88 D CB -0.156 40.648 40.800 0.008 0.000 0.955 88 D HN 0.392 nan 8.370 nan 0.000 0.465 89 A N 0.223 123.065 122.820 0.036 0.000 1.929 89 A HA -0.136 4.184 4.320 0.000 0.000 0.216 89 A C 2.450 180.052 177.584 0.031 0.000 1.176 89 A CA 0.963 53.034 52.037 0.057 0.000 0.628 89 A CB -0.752 18.217 19.000 -0.052 0.000 0.816 89 A HN 0.332 nan 8.150 nan 0.000 0.444 90 C N -0.853 118.451 119.300 0.007 0.000 2.448 90 C HA 0.181 4.642 4.460 0.000 0.000 0.280 90 C C 3.131 178.126 174.990 0.007 0.000 1.398 90 C CA 0.434 59.455 59.018 0.004 0.000 1.774 90 C CB -1.244 26.497 27.740 0.002 0.000 1.888 90 C HN 0.686 nan 8.230 nan 0.000 0.519 91 A N 0.253 123.082 122.820 0.016 0.000 2.067 91 A HA -0.145 4.175 4.320 0.000 0.000 0.219 91 A C 2.014 179.604 177.584 0.009 0.000 1.158 91 A CA 1.182 53.227 52.037 0.014 0.000 0.661 91 A CB -0.440 18.573 19.000 0.021 0.000 0.801 91 A HN 0.701 nan 8.150 nan 0.000 0.452 92 E N -0.512 119.700 120.200 0.019 0.000 2.358 92 E HA 0.072 4.422 4.350 0.000 0.000 0.195 92 E C -0.267 176.323 176.600 -0.017 0.000 1.010 92 E CA -0.288 56.123 56.400 0.017 0.000 0.856 92 E CB -0.099 29.633 29.700 0.054 0.000 0.795 92 E HN 0.573 nan 8.360 nan 0.000 0.504 93 L N 1.588 122.796 121.223 -0.026 0.000 2.513 93 L HA -0.050 4.290 4.340 0.000 0.000 0.272 93 L C 1.562 178.346 176.870 -0.144 0.000 1.187 93 L CA -0.190 54.611 54.840 -0.066 0.000 0.895 93 L CB 0.800 42.833 42.059 -0.043 0.000 1.147 93 L HN 0.115 nan 8.230 nan 0.000 0.483 94 S N 1.694 117.229 115.700 -0.276 0.000 2.460 94 S HA 0.173 4.643 4.470 0.000 0.000 0.226 94 S C 0.879 175.167 174.600 -0.520 0.000 1.057 94 S CA 0.126 57.972 58.200 -0.589 0.000 0.948 94 S CB 0.174 62.652 63.200 -1.204 0.000 0.822 94 S HN 0.638 nan 8.310 nan 0.000 0.512 95 A N 3.126 125.753 122.820 -0.322 0.000 2.332 95 A HA 0.624 4.944 4.320 0.000 0.000 0.258 95 A C -2.527 175.032 177.584 -0.043 0.000 1.087 95 A CA -1.504 50.470 52.037 -0.105 0.000 0.802 95 A CB -0.722 18.260 19.000 -0.029 0.000 1.042 95 A HN 0.288 nan 8.150 nan 0.000 0.489 96 P HA 0.179 nan 4.420 nan 0.000 0.265 96 P C -0.871 176.436 177.300 0.012 0.000 1.187 96 P CA 0.247 63.372 63.100 0.042 0.000 0.766 96 P CB 0.254 32.028 31.700 0.123 0.000 0.820 97 L N 4.814 126.028 121.223 -0.014 0.000 2.319 97 L HA 0.503 4.843 4.340 0.000 0.000 0.281 97 L C -1.101 175.728 176.870 -0.069 0.000 1.005 97 L CA -0.217 54.603 54.840 -0.033 0.000 0.828 97 L CB 0.679 42.719 42.059 -0.032 0.000 1.227 97 L HN 0.205 nan 8.230 nan 0.000 0.415 98 I N 4.379 124.901 120.570 -0.081 0.000 2.355 98 I HA 0.370 4.540 4.170 0.000 0.000 0.288 98 I C 0.007 176.033 176.117 -0.151 0.000 0.999 98 I CA -0.499 60.718 61.300 -0.140 0.000 1.163 98 I CB 1.603 39.511 38.000 -0.155 0.000 1.316 98 I HN 0.628 nan 8.210 nan 0.000 0.454 99 E N 5.983 126.075 120.200 -0.180 0.000 2.289 99 E HA 0.433 4.783 4.350 0.000 0.000 0.278 99 E C -1.400 174.984 176.600 -0.360 0.000 1.032 99 E CA -0.397 55.853 56.400 -0.250 0.000 0.854 99 E CB 1.322 30.896 29.700 -0.210 0.000 1.046 99 E HN 0.365 nan 8.360 nan 0.000 0.409 100 V N 5.599 125.218 119.914 -0.491 0.000 2.588 100 V HA 0.305 4.425 4.120 0.000 0.000 0.304 100 V C -0.869 174.838 176.094 -0.645 0.000 1.042 100 V CA -0.810 61.166 62.300 -0.541 0.000 0.877 100 V CB 1.837 33.263 31.823 -0.662 0.000 0.996 100 V HN 0.691 nan 8.190 nan 0.000 0.425 101 H N 4.469 123.444 119.070 -0.159 0.000 2.667 101 H HA 0.511 5.067 4.556 0.000 0.000 0.353 101 H C 0.741 176.050 175.328 -0.033 0.000 1.072 101 H CA -0.634 55.379 56.048 -0.059 0.000 1.214 101 H CB 2.335 32.093 29.762 -0.008 0.000 1.600 101 H HN 0.476 nan 8.280 nan 0.000 0.527 102 I N 1.073 121.760 120.570 0.195 0.000 2.142 102 I HA -0.206 3.964 4.170 0.000 0.000 0.240 102 I C 1.299 177.502 176.117 0.143 0.000 1.078 102 I CA 1.156 62.570 61.300 0.191 0.000 1.343 102 I CB 0.011 38.206 38.000 0.324 0.000 1.046 102 I HN 0.422 nan 8.210 nan 0.000 0.405 103 S N 0.828 116.617 115.700 0.148 0.000 2.652 103 S HA 0.166 4.636 4.470 0.000 0.000 0.270 103 S C 0.135 174.737 174.600 0.004 0.000 1.243 103 S CA -0.769 57.433 58.200 0.003 0.000 0.999 103 S CB 1.117 64.220 63.200 -0.161 0.000 0.973 103 S HN 0.202 nan 8.310 nan 0.000 0.544 104 N N 1.404 120.084 118.700 -0.034 0.000 2.421 104 N HA 0.057 4.797 4.740 0.000 0.000 0.260 104 N C 0.727 176.183 175.510 -0.090 0.000 1.173 104 N CA -0.107 52.932 53.050 -0.019 0.000 0.960 104 N CB 0.393 38.879 38.487 -0.002 0.000 1.273 104 N HN 0.541 nan 8.380 nan 0.000 0.497 105 V N 4.395 124.214 119.914 -0.158 0.000 2.867 105 V HA -0.147 3.973 4.120 0.000 0.000 0.260 105 V C 1.382 177.223 176.094 -0.422 0.000 1.099 105 V CA 1.490 63.596 62.300 -0.322 0.000 1.122 105 V CB -0.665 30.922 31.823 -0.394 0.000 0.708 105 V HN 0.708 nan 8.190 nan 0.000 0.490 106 H N -0.924 118.076 119.070 -0.117 0.000 2.563 106 H HA 0.310 4.866 4.556 0.000 0.000 0.264 106 H C 1.844 177.095 175.328 -0.128 0.000 0.957 106 H CA 0.876 56.845 56.048 -0.132 0.000 1.173 106 H CB 0.272 29.976 29.762 -0.097 0.000 1.420 106 H HN 0.501 nan 8.280 nan 0.000 0.551 107 A N 0.963 123.762 122.820 -0.036 0.000 2.379 107 A HA 0.192 4.512 4.320 0.000 0.000 0.236 107 A C 1.233 178.750 177.584 -0.112 0.000 1.272 107 A CA -0.227 51.774 52.037 -0.061 0.000 0.886 107 A CB 0.150 19.121 19.000 -0.048 0.000 0.962 107 A HN 0.159 nan 8.150 nan 0.000 0.504 108 R N -0.415 119.984 120.500 -0.169 0.000 3.412 108 R HA 0.461 4.801 4.340 0.000 0.000 0.216 108 R C -0.732 175.401 176.300 -0.278 0.000 1.677 108 R CA -0.943 55.025 56.100 -0.219 0.000 0.931 108 R CB 0.021 30.164 30.300 -0.261 0.000 2.019 108 R HN 0.222 nan 8.270 nan 0.000 0.537 109 E N 1.660 121.611 120.200 -0.415 0.000 2.418 109 E HA -0.063 4.287 4.350 0.000 0.000 0.261 109 E C 0.642 176.888 176.600 -0.589 0.000 1.070 109 E CA 0.072 56.144 56.400 -0.548 0.000 0.931 109 E CB 0.499 29.640 29.700 -0.932 0.000 0.954 109 E HN 0.356 nan 8.360 nan 0.000 0.439 110 E N 1.655 121.637 120.200 -0.364 0.000 2.153 110 E HA -0.163 4.187 4.350 0.000 0.000 0.194 110 E C 1.558 178.060 176.600 -0.163 0.000 0.988 110 E CA 0.890 57.175 56.400 -0.191 0.000 0.811 110 E CB -0.079 29.613 29.700 -0.013 0.000 0.746 110 E HN 0.649 nan 8.360 nan 0.000 0.466 111 F N -0.526 119.391 119.950 -0.054 0.000 2.641 111 F HA 0.104 4.631 4.527 0.000 0.000 0.298 111 F C 1.776 177.450 175.800 -0.210 0.000 1.146 111 F CA 0.363 58.343 58.000 -0.034 0.000 1.464 111 F CB -0.386 38.593 39.000 -0.035 0.000 1.101 111 F HN -0.171 nan 8.300 nan 0.000 0.585 112 R N 0.493 120.638 120.500 -0.591 0.000 2.317 112 R HA 0.208 4.548 4.340 0.000 0.000 0.208 112 R C 1.303 177.330 176.300 -0.454 0.000 0.914 112 R CA 0.007 55.638 56.100 -0.782 0.000 1.060 112 R CB -0.062 29.758 30.300 -0.800 0.000 1.015 112 R HN 0.319 nan 8.270 nan 0.000 0.498 113 R N 0.296 120.525 120.500 -0.452 0.000 2.334 113 R HA 0.088 4.429 4.340 0.000 0.000 0.220 113 R C -0.164 175.795 176.300 -0.569 0.000 0.917 113 R CA 0.310 56.103 56.100 -0.512 0.000 1.073 113 R CB 0.387 30.390 30.300 -0.496 0.000 1.056 113 R HN 0.236 nan 8.270 nan 0.000 0.506 114 H N -0.429 118.652 119.070 0.019 0.000 2.439 114 H HA 0.101 4.657 4.556 0.000 0.000 0.230 114 H C -0.412 174.906 175.328 -0.017 0.000 1.420 114 H CA -0.453 55.590 56.048 -0.007 0.000 1.305 114 H CB 0.753 30.479 29.762 -0.060 0.000 1.667 114 H HN -0.056 nan 8.280 nan 0.000 0.515 115 S N 0.762 116.532 115.700 0.117 0.000 2.546 115 S HA -0.051 4.420 4.470 0.000 0.000 0.290 115 S C 0.986 175.613 174.600 0.046 0.000 1.290 115 S CA -0.198 58.061 58.200 0.099 0.000 1.069 115 S CB 0.248 63.514 63.200 0.111 0.000 0.846 115 S HN 0.359 nan 8.310 nan 0.000 0.495 116 Y N 3.769 124.116 120.300 0.078 0.000 2.439 116 Y HA 0.087 4.637 4.550 0.000 0.000 0.292 116 Y C 1.635 177.557 175.900 0.035 0.000 1.130 116 Y CA 0.994 59.128 58.100 0.057 0.000 1.254 116 Y CB -0.023 38.463 38.460 0.043 0.000 1.000 116 Y HN 0.625 nan 8.280 nan 0.000 0.554 117 L N -2.423 118.900 121.223 0.167 0.000 2.463 117 L HA -0.025 4.315 4.340 0.000 0.000 0.219 117 L C 2.262 179.166 176.870 0.057 0.000 1.088 117 L CA 0.282 55.178 54.840 0.093 0.000 0.849 117 L CB -0.370 41.722 42.059 0.055 0.000 1.012 117 L HN -0.068 nan 8.230 nan 0.000 0.468 118 S N 0.870 116.607 115.700 0.062 0.000 2.359 118 S HA -0.109 4.361 4.470 0.000 0.000 0.224 118 S C -0.392 174.227 174.600 0.032 0.000 1.035 118 S CA 1.660 59.884 58.200 0.041 0.000 1.018 118 S CB -1.006 62.231 63.200 0.061 0.000 0.876 118 S HN 0.296 nan 8.310 nan 0.000 0.448 119 P HA -0.009 nan 4.420 nan 0.000 0.220 119 P C 1.079 178.398 177.300 0.031 0.000 1.148 119 P CA 0.807 63.931 63.100 0.039 0.000 0.803 119 P CB -0.196 31.535 31.700 0.052 0.000 0.782 120 I N -5.417 115.173 120.570 0.034 0.000 3.956 120 I HA 0.380 4.550 4.170 0.000 0.000 0.333 120 I C 0.778 176.898 176.117 0.005 0.000 1.302 120 I CA -0.848 60.466 61.300 0.023 0.000 1.122 120 I CB -0.768 37.251 38.000 0.032 0.000 1.013 120 I HN -0.263 nan 8.210 nan 0.000 0.405 121 A N 0.570 123.386 122.820 -0.005 0.000 2.279 121 A HA 0.609 4.929 4.320 0.000 0.000 0.303 121 A C 1.289 178.848 177.584 -0.042 0.000 1.108 121 A CA 0.002 52.021 52.037 -0.030 0.000 0.830 121 A CB 0.294 19.266 19.000 -0.047 0.000 1.106 121 A HN 0.266 nan 8.150 nan 0.000 0.493 122 T N 0.449 114.966 114.554 -0.062 0.000 2.737 122 T HA 0.268 4.618 4.350 0.000 0.000 0.265 122 T C 0.972 175.589 174.700 -0.138 0.000 1.038 122 T CA 1.591 63.643 62.100 -0.079 0.000 1.144 122 T CB -0.218 68.604 68.868 -0.077 0.000 0.866 122 T HN 1.247 nan 8.240 nan 0.000 0.434 123 G N -0.473 108.216 108.800 -0.185 0.000 2.660 123 G HA2 0.550 4.510 3.960 0.000 0.000 0.290 123 G HA3 0.550 4.510 3.960 0.000 0.000 0.290 123 G C -2.084 172.710 174.900 -0.177 0.000 1.432 123 G CA -0.626 44.349 45.100 -0.209 0.000 0.807 123 G HN 0.145 nan 8.290 nan 0.000 0.485 124 V N 0.477 120.303 119.914 -0.146 0.000 2.638 124 V HA 0.567 4.687 4.120 0.000 0.000 0.306 124 V C -0.557 175.468 176.094 -0.114 0.000 1.052 124 V CA -0.547 61.680 62.300 -0.122 0.000 0.885 124 V CB 1.660 33.456 31.823 -0.044 0.000 0.999 124 V HN 0.654 nan 8.190 nan 0.000 0.424 125 I N 4.457 124.942 120.570 -0.143 0.000 2.418 125 I HA 0.646 4.816 4.170 0.000 0.000 0.287 125 I C -0.831 175.236 176.117 -0.083 0.000 1.008 125 I CA -0.747 60.486 61.300 -0.111 0.000 1.104 125 I CB 2.025 39.940 38.000 -0.141 0.000 1.264 125 I HN 0.292 nan 8.210 nan 0.000 0.438 126 V N 4.482 124.394 119.914 -0.004 0.000 2.789 126 V HA 0.639 4.759 4.120 0.000 0.000 0.311 126 V C 0.750 176.872 176.094 0.047 0.000 1.073 126 V CA 0.015 62.352 62.300 0.061 0.000 0.921 126 V CB 1.748 33.658 31.823 0.145 0.000 1.009 126 V HN 1.002 nan 8.190 nan 0.000 0.426 127 G N 3.646 112.476 108.800 0.049 0.000 2.162 127 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 127 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 127 G C 0.385 175.297 174.900 0.020 0.000 0.976 127 G CA 0.522 45.640 45.100 0.031 0.000 0.655 127 G HN 0.671 nan 8.290 nan 0.000 0.533 128 L N 0.610 121.842 121.223 0.015 0.000 2.685 128 L HA 0.458 4.798 4.340 0.000 0.000 0.233 128 L C 1.833 178.721 176.870 0.029 0.000 1.173 128 L CA 0.239 55.087 54.840 0.013 0.000 0.961 128 L CB -0.524 41.536 42.059 0.001 0.000 1.217 128 L HN 0.899 nan 8.230 nan 0.000 0.478 129 G N 1.833 110.662 108.800 0.047 0.000 2.569 129 G HA2 -0.379 3.581 3.960 0.000 0.000 0.259 129 G HA3 -0.379 3.581 3.960 0.000 0.000 0.259 129 G C 0.538 175.508 174.900 0.118 0.000 1.263 129 G CA 0.226 45.375 45.100 0.081 0.000 0.928 129 G HN 0.317 nan 8.290 nan 0.000 0.572 130 I N -1.745 118.915 120.570 0.150 0.000 2.830 130 I HA 0.110 4.280 4.170 0.000 0.000 0.263 130 I C 2.304 178.551 176.117 0.216 0.000 1.230 130 I CA 2.408 63.848 61.300 0.233 0.000 1.480 130 I CB -0.362 37.722 38.000 0.139 0.000 1.095 130 I HN 0.601 nan 8.210 nan 0.000 0.455 131 Q N 1.526 121.395 119.800 0.115 0.000 2.364 131 Q HA -0.073 4.267 4.340 0.000 0.000 0.207 131 Q C 2.252 178.291 176.000 0.065 0.000 0.970 131 Q CA 1.113 56.966 55.803 0.083 0.000 0.888 131 Q CB -0.275 28.492 28.738 0.049 0.000 0.951 131 Q HN 0.714 nan 8.270 nan 0.000 0.469 132 G N -0.135 108.681 108.800 0.027 0.000 2.469 132 G HA2 -0.286 3.674 3.960 0.000 0.000 0.219 132 G HA3 -0.286 3.674 3.960 0.000 0.000 0.219 132 G C 0.835 175.668 174.900 -0.111 0.000 1.150 132 G CA 0.930 45.981 45.100 -0.081 0.000 0.763 132 G HN 0.416 nan 8.290 nan 0.000 0.561 133 Y N 0.561 120.851 120.300 -0.015 0.000 2.181 133 Y HA 0.007 4.557 4.550 0.000 0.000 0.288 133 Y C 2.803 178.694 175.900 -0.014 0.000 1.146 133 Y CA 0.907 58.992 58.100 -0.024 0.000 1.164 133 Y CB -0.229 38.209 38.460 -0.035 0.000 0.982 133 Y HN 0.084 nan 8.280 nan 0.000 0.515 134 L N -0.821 120.493 121.223 0.151 0.000 2.109 134 L HA -0.174 4.166 4.340 0.000 0.000 0.207 134 L C 2.059 178.968 176.870 0.066 0.000 1.086 134 L CA 0.976 55.868 54.840 0.088 0.000 0.760 134 L CB -0.655 41.444 42.059 0.066 0.000 0.910 134 L HN 0.270 nan 8.230 nan 0.000 0.437 135 L N -0.096 121.157 121.223 0.051 0.000 2.156 135 L HA -0.092 4.248 4.340 0.000 0.000 0.208 135 L C 2.892 179.796 176.870 0.057 0.000 1.095 135 L CA 0.848 55.715 54.840 0.045 0.000 0.770 135 L CB -0.659 41.413 42.059 0.021 0.000 0.914 135 L HN 0.212 nan 8.230 nan 0.000 0.439 136 A N 0.264 123.102 122.820 0.030 0.000 1.930 136 A HA -0.130 4.190 4.320 0.000 0.000 0.217 136 A C 2.253 179.901 177.584 0.106 0.000 1.175 136 A CA 1.217 53.274 52.037 0.033 0.000 0.627 136 A CB -0.578 18.403 19.000 -0.032 0.000 0.815 136 A HN 0.331 nan 8.150 nan 0.000 0.443 137 L N -1.172 120.104 121.223 0.089 0.000 2.046 137 L HA -0.172 4.168 4.340 0.000 0.000 0.208 137 L C 2.775 179.699 176.870 0.090 0.000 1.077 137 L CA 1.767 56.657 54.840 0.083 0.000 0.747 137 L CB -0.397 41.699 42.059 0.062 0.000 0.896 137 L HN 0.420 nan 8.230 nan 0.000 0.432 138 R N -0.928 119.627 120.500 0.093 0.000 2.120 138 R HA -0.236 4.104 4.340 0.000 0.000 0.234 138 R C 2.423 178.797 176.300 0.123 0.000 1.123 138 R CA 1.463 57.616 56.100 0.088 0.000 0.975 138 R CB -0.353 29.994 30.300 0.078 0.000 0.866 138 R HN 0.316 nan 8.270 nan 0.000 0.446 139 Y N 0.873 121.195 120.300 0.036 0.000 2.145 139 Y HA -0.197 4.354 4.550 0.000 0.000 0.286 139 Y C 1.699 177.645 175.900 0.076 0.000 1.145 139 Y CA 1.762 59.887 58.100 0.042 0.000 1.148 139 Y CB -0.203 38.225 38.460 -0.053 0.000 0.981 139 Y HN 0.021 nan 8.280 nan 0.000 0.507 140 L N -0.212 121.064 121.223 0.089 0.000 2.141 140 L HA -0.169 4.171 4.340 0.000 0.000 0.209 140 L C 2.776 179.643 176.870 -0.004 0.000 1.094 140 L CA 0.997 55.847 54.840 0.017 0.000 0.763 140 L CB -0.902 41.213 42.059 0.093 0.000 0.908 140 L HN 0.358 nan 8.230 nan 0.000 0.437 141 A N -0.241 122.589 122.820 0.017 0.000 1.898 141 A HA -0.190 4.130 4.320 0.000 0.000 0.216 141 A C 2.140 179.716 177.584 -0.013 0.000 1.181 141 A CA 1.488 53.531 52.037 0.009 0.000 0.620 141 A CB -0.321 18.691 19.000 0.019 0.000 0.819 141 A HN 0.272 nan 8.150 nan 0.000 0.442 142 E N -0.737 119.454 120.200 -0.015 0.000 2.347 142 E HA -0.070 4.280 4.350 0.000 0.000 0.196 142 E C 0.940 177.435 176.600 -0.175 0.000 1.008 142 E CA 0.846 57.210 56.400 -0.060 0.000 0.852 142 E CB -0.210 29.477 29.700 -0.022 0.000 0.783 142 E HN 0.780 nan 8.360 nan 0.000 0.505 143 H N -1.703 117.213 119.070 -0.256 0.000 2.549 143 H HA 0.349 4.905 4.556 0.000 0.000 0.279 143 H C 0.650 175.900 175.328 -0.129 0.000 1.018 143 H CA 0.297 56.196 56.048 -0.250 0.000 1.175 143 H CB 0.085 29.568 29.762 -0.465 0.000 1.485 143 H HN 0.078 nan 8.280 nan 0.000 0.543 144 V N 0.000 119.907 119.914 -0.012 0.000 2.409 144 V HA 0.000 4.120 4.120 0.000 0.000 0.244 144 V CA 0.000 62.303 62.300 0.004 0.000 1.235 144 V CB 0.000 31.827 31.823 0.007 0.000 1.184 144 V HN 0.000 nan 8.190 nan 0.000 0.556