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 3h4e_1_F DATA FIRST_RESID 1 DATA SEQUENCE PIVQNLQGQM VHQCISPRTL NAWVKVVEEK AFSPEVIPMF SALSCGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPVHAGP IAPGQMREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMYSPTSI DATA SEQUENCE LDIRQGPKEP FRDYVDRFYK TLRAEQASQE VKNAATETLL VQNANPDCKT DATA SEQUENCE ILKALGPGAT LEEMMTACQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.181 177.300 -0.198 0.000 1.155 1 P CA 0.000 62.998 63.100 -0.171 0.000 0.800 1 P CB 0.000 31.613 31.700 -0.146 0.000 0.726 2 I N 1.048 121.566 120.570 -0.087 0.000 2.355 2 I HA 0.546 4.716 4.170 -0.000 0.000 0.288 2 I C 0.151 176.237 176.117 -0.053 0.000 0.999 2 I CA -0.861 60.411 61.300 -0.046 0.000 1.163 2 I CB 1.589 39.598 38.000 0.016 0.000 1.316 2 I HN 0.298 nan 8.210 nan 0.000 0.454 3 V N 2.748 122.629 119.914 -0.055 0.000 3.155 3 V HA 0.548 4.668 4.120 -0.000 0.000 0.313 3 V C -0.616 175.460 176.094 -0.031 0.000 1.162 3 V CA -0.928 61.343 62.300 -0.048 0.000 1.048 3 V CB 1.791 33.577 31.823 -0.061 0.000 1.092 3 V HN 0.751 nan 8.190 nan 0.000 0.447 4 Q N 2.230 122.013 119.800 -0.029 0.000 2.274 4 Q HA 0.366 4.706 4.340 -0.000 0.000 0.256 4 Q C 0.116 176.103 176.000 -0.022 0.000 0.927 4 Q CA -0.494 55.296 55.803 -0.021 0.000 0.939 4 Q CB 1.028 29.755 28.738 -0.019 0.000 1.201 4 Q HN 1.000 nan 8.270 nan 0.000 0.426 5 N N 2.269 120.959 118.700 -0.017 0.000 2.332 5 N HA 0.036 4.776 4.740 -0.000 0.000 0.285 5 N C 0.927 176.428 175.510 -0.014 0.000 1.292 5 N CA 0.519 53.560 53.050 -0.016 0.000 0.947 5 N CB -0.623 37.857 38.487 -0.012 0.000 1.084 5 N HN 0.410 nan 8.380 nan 0.000 0.529 6 L N -2.357 118.859 121.223 -0.012 0.000 2.341 6 L HA 0.176 4.516 4.340 -0.000 0.000 0.214 6 L C 2.134 178.998 176.870 -0.009 0.000 1.115 6 L CA 1.160 55.994 54.840 -0.011 0.000 0.820 6 L CB -1.575 40.478 42.059 -0.010 0.000 0.944 6 L HN 0.453 nan 8.230 nan 0.000 0.452 7 Q N 0.160 119.955 119.800 -0.009 0.000 2.482 7 Q HA 0.204 4.544 4.340 -0.000 0.000 0.209 7 Q C 1.730 177.725 176.000 -0.008 0.000 0.961 7 Q CA 0.537 56.335 55.803 -0.008 0.000 0.945 7 Q CB -0.260 28.474 28.738 -0.007 0.000 1.012 7 Q HN 1.110 nan 8.270 nan 0.000 0.515 8 G N 0.861 109.656 108.800 -0.009 0.000 2.148 8 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.254 8 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.254 8 G C 0.091 174.985 174.900 -0.009 0.000 0.981 8 G CA 0.350 45.444 45.100 -0.010 0.000 0.670 8 G HN 0.361 nan 8.290 nan 0.000 0.528 9 Q N -0.078 119.717 119.800 -0.008 0.000 2.259 9 Q HA 0.700 5.040 4.340 -0.000 0.000 0.249 9 Q C 0.646 176.642 176.000 -0.006 0.000 0.914 9 Q CA -0.315 55.485 55.803 -0.006 0.000 0.904 9 Q CB 0.468 29.203 28.738 -0.005 0.000 1.213 9 Q HN 0.223 nan 8.270 nan 0.000 0.428 10 M N 3.887 123.486 119.600 -0.002 0.000 2.108 10 M HA 0.348 4.828 4.480 -0.000 0.000 0.354 10 M C -0.769 175.537 176.300 0.010 0.000 1.229 10 M CA -0.440 54.860 55.300 0.001 0.000 1.081 10 M CB 0.042 32.645 32.600 0.005 0.000 1.606 10 M HN 0.512 nan 8.290 nan 0.000 0.467 11 V N 0.371 120.291 119.914 0.010 0.000 3.130 11 V HA 0.558 4.678 4.120 -0.000 0.000 0.310 11 V C -0.345 175.774 176.094 0.042 0.000 1.158 11 V CA -1.000 61.317 62.300 0.030 0.000 1.029 11 V CB 2.219 34.053 31.823 0.019 0.000 1.057 11 V HN 0.858 nan 8.190 nan 0.000 0.436 12 H N 2.148 121.209 119.070 -0.014 0.000 2.652 12 H HA 0.510 5.065 4.556 -0.000 0.000 0.349 12 H C -0.805 174.514 175.328 -0.015 0.000 1.099 12 H CA 0.286 56.325 56.048 -0.015 0.000 1.417 12 H CB 1.539 31.292 29.762 -0.015 0.000 1.457 12 H HN 0.916 nan 8.280 nan 0.000 0.568 13 Q N 4.043 123.459 119.800 -0.640 0.000 2.345 13 Q HA 0.291 4.630 4.340 -0.000 0.000 0.275 13 Q C -1.174 174.543 176.000 -0.471 0.000 1.063 13 Q CA -0.784 54.804 55.803 -0.358 0.000 0.819 13 Q CB 1.809 30.427 28.738 -0.201 0.000 1.356 13 Q HN 0.686 nan 8.270 nan 0.000 0.418 14 C N 3.250 122.444 119.300 -0.178 0.000 2.657 14 C HA 0.189 4.649 4.460 -0.000 0.000 0.420 14 C C 1.037 175.972 174.990 -0.091 0.000 1.323 14 C CA -0.283 58.690 59.018 -0.075 0.000 1.894 14 C CB -0.763 26.978 27.740 0.003 0.000 2.681 14 C HN 0.819 nan 8.230 nan 0.000 0.613 15 I N 3.908 124.444 120.570 -0.056 0.000 2.710 15 I HA 0.107 4.277 4.170 -0.000 0.000 0.286 15 I C 0.837 176.940 176.117 -0.023 0.000 1.181 15 I CA 0.509 61.781 61.300 -0.047 0.000 1.430 15 I CB 0.686 38.674 38.000 -0.021 0.000 1.367 15 I HN 0.879 nan 8.210 nan 0.000 0.577 16 S N 7.088 122.772 115.700 -0.026 0.000 2.586 16 S HA 0.430 4.900 4.470 -0.000 0.000 0.274 16 S C -1.772 172.831 174.600 0.005 0.000 1.281 16 S CA -1.127 57.065 58.200 -0.013 0.000 1.035 16 S CB 1.441 64.629 63.200 -0.020 0.000 0.962 16 S HN 0.507 nan 8.310 nan 0.000 0.512 17 P HA -0.091 nan 4.420 nan 0.000 0.217 17 P C 1.507 178.821 177.300 0.023 0.000 1.148 17 P CA 1.161 64.273 63.100 0.019 0.000 0.828 17 P CB 0.069 31.778 31.700 0.014 0.000 0.783 18 R N -1.115 119.394 120.500 0.015 0.000 2.073 18 R HA -0.070 4.270 4.340 -0.000 0.000 0.234 18 R C 2.219 178.537 176.300 0.030 0.000 1.134 18 R CA 1.927 58.038 56.100 0.017 0.000 0.952 18 R CB -1.111 29.193 30.300 0.006 0.000 0.850 18 R HN 0.184 nan 8.270 nan 0.000 0.433 19 T N 1.684 116.251 114.554 0.022 0.000 2.674 19 T HA -0.107 4.243 4.350 -0.000 0.000 0.265 19 T C 1.907 176.659 174.700 0.086 0.000 1.039 19 T CA 1.100 63.220 62.100 0.032 0.000 1.150 19 T CB -0.219 68.642 68.868 -0.010 0.000 0.864 19 T HN 0.107 nan 8.240 nan 0.000 0.427 20 L N 1.114 122.384 121.223 0.078 0.000 1.997 20 L HA -0.218 4.122 4.340 -0.000 0.000 0.216 20 L C 2.585 179.537 176.870 0.137 0.000 1.074 20 L CA 1.689 56.601 54.840 0.120 0.000 0.763 20 L CB -0.576 41.533 42.059 0.082 0.000 0.890 20 L HN 0.286 nan 8.230 nan 0.000 0.434 21 N N -0.422 118.328 118.700 0.084 0.000 2.216 21 N HA -0.121 4.619 4.740 -0.000 0.000 0.183 21 N C 1.759 177.304 175.510 0.059 0.000 1.017 21 N CA 1.218 54.302 53.050 0.057 0.000 0.861 21 N CB -0.040 38.467 38.487 0.033 0.000 0.986 21 N HN 0.291 nan 8.380 nan 0.000 0.428 22 A N 0.542 123.412 122.820 0.082 0.000 1.883 22 A HA -0.194 4.125 4.320 -0.000 0.000 0.217 22 A C 2.152 179.819 177.584 0.139 0.000 1.186 22 A CA 1.455 53.545 52.037 0.089 0.000 0.624 22 A CB -1.460 17.595 19.000 0.092 0.000 0.822 22 A HN 0.728 nan 8.150 nan 0.000 0.444 23 W N 0.553 121.855 121.300 0.004 0.000 2.379 23 W HA -0.155 4.505 4.660 0.000 0.000 0.307 23 W C 1.780 178.306 176.519 0.011 0.000 1.200 23 W CA 1.865 59.223 57.345 0.022 0.000 1.297 23 W CB -0.272 29.217 29.460 0.049 0.000 1.140 23 W HN 0.186 nan 8.180 nan 0.000 0.507 24 V N 2.113 121.932 119.914 -0.157 0.000 2.332 24 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 24 V C 2.600 178.531 176.094 -0.273 0.000 1.055 24 V CA 2.148 64.281 62.300 -0.278 0.000 1.038 24 V CB -0.813 30.963 31.823 -0.078 0.000 0.651 24 V HN 0.049 nan 8.190 nan 0.000 0.450 25 K N -0.371 119.936 120.400 -0.156 0.000 2.057 25 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 25 K C 2.113 178.608 176.600 -0.175 0.000 1.050 25 K CA 0.989 57.200 56.287 -0.127 0.000 0.935 25 K CB -0.915 31.548 32.500 -0.061 0.000 0.715 25 K HN 0.383 nan 8.250 nan 0.000 0.439 26 V N 1.223 121.016 119.914 -0.203 0.000 2.332 26 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 26 V C 2.454 178.326 176.094 -0.370 0.000 1.055 26 V CA 1.494 63.662 62.300 -0.220 0.000 1.038 26 V CB -0.299 31.448 31.823 -0.127 0.000 0.651 26 V HN -0.020 nan 8.190 nan 0.000 0.450 27 V N -0.527 119.022 119.914 -0.610 0.000 2.358 27 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 27 V C 2.339 178.203 176.094 -0.385 0.000 1.047 27 V CA 2.015 63.909 62.300 -0.676 0.000 1.035 27 V CB -0.646 30.663 31.823 -0.857 0.000 0.658 27 V HN 0.612 nan 8.190 nan 0.000 0.452 28 E N -0.158 119.889 120.200 -0.254 0.000 2.118 28 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 28 E C 2.204 178.748 176.600 -0.094 0.000 0.992 28 E CA 1.601 57.931 56.400 -0.117 0.000 0.804 28 E CB -0.040 29.602 29.700 -0.097 0.000 0.741 28 E HN 0.694 nan 8.360 nan 0.000 0.458 29 E N -0.311 119.814 120.200 -0.124 0.000 2.166 29 E HA 0.003 4.353 4.350 -0.000 0.000 0.192 29 E C 1.341 177.890 176.600 -0.085 0.000 0.967 29 E CA 0.499 56.848 56.400 -0.084 0.000 0.840 29 E CB 0.431 30.088 29.700 -0.072 0.000 0.795 29 E HN -0.062 nan 8.360 nan 0.000 0.470 30 K N -0.216 120.102 120.400 -0.137 0.000 2.402 30 K HA 0.344 4.664 4.320 -0.000 0.000 0.204 30 K C 0.754 177.245 176.600 -0.181 0.000 1.056 30 K CA 0.500 56.714 56.287 -0.121 0.000 1.069 30 K CB 1.290 33.728 32.500 -0.103 0.000 0.888 30 K HN 0.087 nan 8.250 nan 0.000 0.546 31 A N 1.801 124.442 122.820 -0.298 0.000 5.324 31 A HA -0.300 4.020 4.320 -0.000 0.000 0.337 31 A C 0.428 177.554 177.584 -0.764 0.000 1.730 31 A CA 1.912 53.630 52.037 -0.533 0.000 0.711 31 A CB -1.587 17.355 19.000 -0.097 0.000 1.434 31 A HN 0.275 nan 8.150 nan 0.000 0.400 32 F N 0.884 120.772 119.950 -0.103 0.000 2.855 32 F HA 0.482 5.009 4.527 0.000 0.000 0.317 32 F C 1.226 177.006 175.800 -0.034 0.000 1.169 32 F CA 0.407 58.340 58.000 -0.111 0.000 1.299 32 F CB 0.546 39.417 39.000 -0.215 0.000 0.962 32 F HN 0.449 nan 8.300 nan 0.000 0.506 33 S N 1.824 117.568 115.700 0.073 0.000 2.558 33 S HA 0.013 4.482 4.470 -0.000 0.000 0.291 33 S C -1.149 173.489 174.600 0.063 0.000 1.306 33 S CA -0.858 57.378 58.200 0.061 0.000 1.056 33 S CB 0.875 64.089 63.200 0.023 0.000 0.836 33 S HN 0.046 nan 8.310 nan 0.000 0.504 34 P HA -0.155 nan 4.420 nan 0.000 0.216 34 P C 1.306 178.641 177.300 0.059 0.000 1.150 34 P CA 1.044 64.179 63.100 0.058 0.000 0.843 34 P CB -0.054 31.673 31.700 0.044 0.000 0.787 35 E N -0.068 120.161 120.200 0.049 0.000 2.472 35 E HA -0.072 4.278 4.350 -0.000 0.000 0.200 35 E C 1.567 178.211 176.600 0.073 0.000 1.046 35 E CA 0.740 57.171 56.400 0.051 0.000 0.871 35 E CB -1.062 28.659 29.700 0.035 0.000 0.806 35 E HN 0.099 nan 8.360 nan 0.000 0.533 36 V N 1.437 121.398 119.914 0.078 0.000 2.626 36 V HA -0.201 3.919 4.120 -0.000 0.000 0.252 36 V C 2.365 178.598 176.094 0.231 0.000 1.067 36 V CA 1.257 63.632 62.300 0.126 0.000 1.081 36 V CB -0.425 31.419 31.823 0.036 0.000 0.686 36 V HN 0.254 nan 8.190 nan 0.000 0.468 37 I N 0.051 120.724 120.570 0.172 0.000 2.233 37 I HA -0.100 4.070 4.170 -0.000 0.000 0.243 37 I C -0.150 176.069 176.117 0.170 0.000 1.093 37 I CA 1.318 62.726 61.300 0.181 0.000 1.380 37 I CB -1.438 36.629 38.000 0.113 0.000 1.067 37 I HN 0.348 nan 8.210 nan 0.000 0.413 38 P HA -0.197 nan 4.420 nan 0.000 0.218 38 P C 1.700 179.045 177.300 0.075 0.000 1.148 38 P CA 1.404 64.548 63.100 0.074 0.000 0.822 38 P CB -0.017 31.714 31.700 0.052 0.000 0.784 39 M N -1.697 117.977 119.600 0.123 0.000 2.200 39 M HA -0.059 4.421 4.480 -0.000 0.000 0.265 39 M C 1.839 178.223 176.300 0.140 0.000 1.066 39 M CA 1.603 56.985 55.300 0.137 0.000 1.127 39 M CB -1.242 31.470 32.600 0.188 0.000 1.379 39 M HN -0.167 nan 8.290 nan 0.000 0.420 40 F N -0.465 119.502 119.950 0.029 0.000 2.146 40 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 40 F C 2.485 178.137 175.800 -0.247 0.000 1.096 40 F CA 1.836 59.679 58.000 -0.261 0.000 1.275 40 F CB -0.959 37.825 39.000 -0.360 0.000 1.008 40 F HN 0.238 nan 8.300 nan 0.000 0.480 41 S N -0.005 115.605 115.700 -0.150 0.000 2.370 41 S HA -0.201 4.269 4.470 -0.000 0.000 0.226 41 S C 2.246 176.686 174.600 -0.268 0.000 1.033 41 S CA 1.360 59.422 58.200 -0.230 0.000 1.011 41 S CB -0.796 62.376 63.200 -0.047 0.000 0.852 41 S HN 0.546 nan 8.310 nan 0.000 0.457 42 A N 0.935 123.651 122.820 -0.174 0.000 1.897 42 A HA 0.202 4.522 4.320 -0.000 0.000 0.215 42 A C 2.103 179.577 177.584 -0.184 0.000 1.181 42 A CA 0.944 52.898 52.037 -0.139 0.000 0.620 42 A CB -0.623 18.338 19.000 -0.066 0.000 0.821 42 A HN 0.553 nan 8.150 nan 0.000 0.443 43 L N 0.625 121.714 121.223 -0.223 0.000 2.362 43 L HA -0.083 4.257 4.340 -0.000 0.000 0.219 43 L C 1.975 178.646 176.870 -0.332 0.000 1.134 43 L CA 1.266 55.974 54.840 -0.219 0.000 0.807 43 L CB -0.158 41.812 42.059 -0.148 0.000 0.927 43 L HN 0.557 nan 8.230 nan 0.000 0.447 44 S N -2.155 113.248 115.700 -0.496 0.000 2.574 44 S HA 0.040 4.510 4.470 -0.000 0.000 0.242 44 S C 0.515 174.914 174.600 -0.336 0.000 0.982 44 S CA -0.781 57.111 58.200 -0.513 0.000 0.977 44 S CB -0.661 62.014 63.200 -0.877 0.000 0.814 44 S HN 0.335 nan 8.310 nan 0.000 0.464 45 C N 2.463 121.614 119.300 -0.248 0.000 2.592 45 C HA 0.501 4.961 4.460 -0.000 0.000 0.408 45 C C 1.940 176.844 174.990 -0.144 0.000 1.436 45 C CA 1.254 60.169 59.018 -0.171 0.000 1.595 45 C CB -1.576 26.086 27.740 -0.130 0.000 2.487 45 C HN 1.381 nan 8.230 nan 0.000 0.610 46 G N 4.390 113.117 108.800 -0.122 0.000 2.162 46 G HA2 0.002 3.962 3.960 -0.000 0.000 0.260 46 G HA3 0.002 3.962 3.960 -0.000 0.000 0.260 46 G C 0.324 175.167 174.900 -0.095 0.000 0.976 46 G CA 0.336 45.379 45.100 -0.095 0.000 0.655 46 G HN 1.946 nan 8.290 nan 0.000 0.533 47 A N 0.609 123.353 122.820 -0.126 0.000 2.462 47 A HA 0.641 4.961 4.320 -0.000 0.000 0.243 47 A C 1.134 178.689 177.584 -0.049 0.000 1.076 47 A CA 1.180 53.151 52.037 -0.110 0.000 0.773 47 A CB 0.150 19.044 19.000 -0.176 0.000 1.010 47 A HN 1.818 nan 8.150 nan 0.000 0.493 48 T N 0.570 115.127 114.554 0.005 0.000 2.828 48 T HA 0.391 4.741 4.350 -0.000 0.000 0.290 48 T C -1.902 172.838 174.700 0.066 0.000 1.019 48 T CA -1.296 60.834 62.100 0.050 0.000 1.031 48 T CB 0.636 69.566 68.868 0.104 0.000 1.001 48 T HN 0.320 nan 8.240 nan 0.000 0.531 49 P HA -0.158 nan 4.420 nan 0.000 0.216 49 P C 1.774 179.182 177.300 0.180 0.000 1.150 49 P CA 1.162 64.386 63.100 0.207 0.000 0.843 49 P CB 0.006 31.733 31.700 0.045 0.000 0.787 50 Q N -0.151 119.713 119.800 0.107 0.000 2.061 50 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 50 Q C 1.519 177.574 176.000 0.091 0.000 0.984 50 Q CA 1.863 57.723 55.803 0.094 0.000 0.846 50 Q CB -0.517 28.263 28.738 0.071 0.000 0.902 50 Q HN 0.168 nan 8.270 nan 0.000 0.421 51 D N 0.559 121.002 120.400 0.072 0.000 2.123 51 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 51 D C 2.089 178.390 176.300 0.002 0.000 0.992 51 D CA 1.061 55.078 54.000 0.028 0.000 0.833 51 D CB -0.275 40.517 40.800 -0.013 0.000 0.954 51 D HN 0.314 nan 8.370 nan 0.000 0.455 52 L N 0.869 122.094 121.223 0.002 0.000 2.042 52 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 52 L C 2.157 179.053 176.870 0.044 0.000 1.076 52 L CA 0.934 55.754 54.840 -0.033 0.000 0.749 52 L CB -0.427 41.556 42.059 -0.126 0.000 0.893 52 L HN -0.002 nan 8.230 nan 0.000 0.432 53 N N -0.699 118.078 118.700 0.129 0.000 2.166 53 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 53 N C 1.842 177.423 175.510 0.118 0.000 1.019 53 N CA 1.761 54.900 53.050 0.148 0.000 0.856 53 N CB -0.448 38.142 38.487 0.172 0.000 0.993 53 N HN 0.285 nan 8.380 nan 0.000 0.426 54 T N 1.752 116.365 114.554 0.098 0.000 2.684 54 T HA -0.087 4.262 4.350 -0.000 0.000 0.267 54 T C 2.104 176.883 174.700 0.132 0.000 1.036 54 T CA 1.188 63.347 62.100 0.099 0.000 1.148 54 T CB -0.121 68.793 68.868 0.076 0.000 0.863 54 T HN 0.215 nan 8.240 nan 0.000 0.436 55 M N 0.277 119.942 119.600 0.108 0.000 2.117 55 M HA -0.004 4.476 4.480 -0.000 0.000 0.262 55 M C 2.235 178.753 176.300 0.364 0.000 1.065 55 M CA 1.507 56.905 55.300 0.162 0.000 1.114 55 M CB -0.540 31.966 32.600 -0.156 0.000 1.361 55 M HN 0.192 nan 8.290 nan 0.000 0.408 56 L N 0.018 121.387 121.223 0.244 0.000 1.994 56 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 56 L C 2.009 179.019 176.870 0.235 0.000 1.071 56 L CA 1.063 56.059 54.840 0.261 0.000 0.745 56 L CB -0.969 41.170 42.059 0.134 0.000 0.892 56 L HN 0.354 nan 8.230 nan 0.000 0.431 57 N N -0.403 118.404 118.700 0.178 0.000 2.453 57 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 57 N C 1.756 177.348 175.510 0.137 0.000 1.041 57 N CA 1.611 54.746 53.050 0.141 0.000 0.900 57 N CB -0.411 38.144 38.487 0.114 0.000 0.961 57 N HN 0.471 nan 8.380 nan 0.000 0.443 58 T N -2.579 112.078 114.554 0.171 0.000 3.113 58 T HA 0.115 4.465 4.350 -0.000 0.000 0.256 58 T C 0.825 175.589 174.700 0.107 0.000 1.131 58 T CA -0.138 62.046 62.100 0.139 0.000 1.074 58 T CB -0.254 68.711 68.868 0.161 0.000 0.944 58 T HN -0.211 nan 8.240 nan 0.000 0.516 59 V N 2.238 122.228 119.914 0.127 0.000 2.521 59 V HA 0.445 4.565 4.120 -0.000 0.000 0.286 59 V C 1.760 177.898 176.094 0.074 0.000 1.034 59 V CA 0.257 62.597 62.300 0.067 0.000 1.045 59 V CB 0.665 32.547 31.823 0.098 0.000 0.974 59 V HN 0.536 nan 8.190 nan 0.000 0.480 60 G N 3.739 112.565 108.800 0.045 0.000 2.447 60 G HA2 0.209 4.169 3.960 -0.000 0.000 0.211 60 G HA3 0.209 4.169 3.960 -0.000 0.000 0.211 60 G C 0.856 175.776 174.900 0.033 0.000 1.184 60 G CA 0.633 45.754 45.100 0.035 0.000 0.813 60 G HN 0.876 nan 8.290 nan 0.000 0.540 61 G N -1.526 107.287 108.800 0.022 0.000 2.582 61 G HA2 0.367 4.327 3.960 -0.000 0.000 0.232 61 G HA3 0.367 4.327 3.960 -0.000 0.000 0.232 61 G C 0.257 175.197 174.900 0.066 0.000 1.458 61 G CA 0.036 45.103 45.100 -0.055 0.000 1.062 61 G HN 0.464 nan 8.290 nan 0.000 0.566 62 H N -0.692 118.448 119.070 0.118 0.000 2.690 62 H HA -0.125 4.431 4.556 0.000 0.000 0.309 62 H C 1.585 177.010 175.328 0.162 0.000 1.138 62 H CA 0.912 57.088 56.048 0.213 0.000 1.142 62 H CB -0.860 29.121 29.762 0.365 0.000 1.410 62 H HN 0.388 nan 8.280 nan 0.000 0.409 63 Q N -0.182 119.713 119.800 0.158 0.000 2.224 63 Q HA 0.042 4.382 4.340 -0.000 0.000 0.203 63 Q C 2.493 178.558 176.000 0.107 0.000 0.970 63 Q CA 1.152 57.026 55.803 0.119 0.000 0.865 63 Q CB -0.077 28.705 28.738 0.073 0.000 0.922 63 Q HN 0.685 nan 8.270 nan 0.000 0.445 64 A N 1.166 124.059 122.820 0.122 0.000 1.865 64 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 64 A C 2.330 179.966 177.584 0.087 0.000 1.191 64 A CA 2.131 54.233 52.037 0.108 0.000 0.623 64 A CB -0.766 18.316 19.000 0.136 0.000 0.826 64 A HN 0.370 nan 8.150 nan 0.000 0.444 65 A N -1.177 121.704 122.820 0.103 0.000 1.902 65 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 65 A C 2.146 179.692 177.584 -0.064 0.000 1.181 65 A CA 2.005 53.974 52.037 -0.113 0.000 0.623 65 A CB -0.481 18.268 19.000 -0.419 0.000 0.818 65 A HN 0.421 nan 8.150 nan 0.000 0.443 66 M N -0.979 118.654 119.600 0.056 0.000 2.159 66 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 66 M C 2.186 178.510 176.300 0.040 0.000 1.063 66 M CA 1.695 57.034 55.300 0.066 0.000 1.110 66 M CB -1.245 31.424 32.600 0.114 0.000 1.374 66 M HN 0.536 nan 8.290 nan 0.000 0.411 67 Q N 0.124 119.947 119.800 0.038 0.000 2.083 67 Q HA 0.020 4.360 4.340 -0.000 0.000 0.198 67 Q C 2.044 178.050 176.000 0.009 0.000 0.969 67 Q CA 1.544 57.365 55.803 0.030 0.000 0.838 67 Q CB -0.217 28.542 28.738 0.034 0.000 0.900 67 Q HN 0.466 nan 8.270 nan 0.000 0.436 68 M N -0.716 118.878 119.600 -0.011 0.000 2.108 68 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 68 M C 1.842 178.119 176.300 -0.038 0.000 1.066 68 M CA 1.143 56.424 55.300 -0.033 0.000 1.107 68 M CB -0.338 32.222 32.600 -0.066 0.000 1.356 68 M HN 0.298 nan 8.290 nan 0.000 0.406 69 L N 0.726 121.920 121.223 -0.048 0.000 2.012 69 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 69 L C 2.192 179.071 176.870 0.015 0.000 1.073 69 L CA 1.953 56.772 54.840 -0.035 0.000 0.748 69 L CB -0.609 41.425 42.059 -0.042 0.000 0.891 69 L HN 0.177 nan 8.230 nan 0.000 0.431 70 K N -0.567 119.851 120.400 0.031 0.000 2.063 70 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 70 K C 1.980 178.601 176.600 0.035 0.000 1.048 70 K CA 1.940 58.259 56.287 0.053 0.000 0.928 70 K CB -0.212 32.319 32.500 0.051 0.000 0.713 70 K HN 0.518 nan 8.250 nan 0.000 0.442 71 E N 0.013 120.221 120.200 0.012 0.000 2.051 71 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 71 E C 2.055 178.645 176.600 -0.017 0.000 0.991 71 E CA 1.485 57.883 56.400 -0.003 0.000 0.799 71 E CB -0.051 29.643 29.700 -0.010 0.000 0.748 71 E HN 0.257 nan 8.360 nan 0.000 0.449 72 T N 1.427 115.971 114.554 -0.018 0.000 2.720 72 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 72 T C 1.965 176.647 174.700 -0.031 0.000 1.037 72 T CA 1.011 63.093 62.100 -0.030 0.000 1.144 72 T CB -0.226 68.627 68.868 -0.024 0.000 0.864 72 T HN 0.108 nan 8.240 nan 0.000 0.444 73 I N 1.467 122.062 120.570 0.040 0.000 2.163 73 I HA -0.222 3.948 4.170 -0.000 0.000 0.243 73 I C 2.430 178.536 176.117 -0.020 0.000 1.085 73 I CA 1.044 62.414 61.300 0.117 0.000 1.347 73 I CB -0.390 37.772 38.000 0.270 0.000 1.044 73 I HN 0.170 nan 8.210 nan 0.000 0.408 74 N N 0.814 119.505 118.700 -0.014 0.000 2.104 74 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 74 N C 1.707 177.149 175.510 -0.113 0.000 1.024 74 N CA 1.349 54.371 53.050 -0.047 0.000 0.853 74 N CB -0.336 38.142 38.487 -0.016 0.000 1.008 74 N HN 0.431 nan 8.380 nan 0.000 0.424 75 E N 0.657 120.785 120.200 -0.119 0.000 2.038 75 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 75 E C 1.675 178.123 176.600 -0.253 0.000 1.000 75 E CA 0.993 57.308 56.400 -0.143 0.000 0.803 75 E CB -0.025 29.607 29.700 -0.113 0.000 0.750 75 E HN 0.321 nan 8.360 nan 0.000 0.448 76 E N 0.304 120.250 120.200 -0.423 0.000 2.110 76 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 76 E C 2.020 178.023 176.600 -0.996 0.000 0.988 76 E CA 1.020 56.924 56.400 -0.826 0.000 0.804 76 E CB -0.251 28.611 29.700 -1.397 0.000 0.745 76 E HN 0.270 nan 8.360 nan 0.000 0.458 77 A N 1.491 123.835 122.820 -0.793 0.000 1.898 77 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 77 A C 2.438 179.972 177.584 -0.083 0.000 1.181 77 A CA 1.947 53.745 52.037 -0.398 0.000 0.620 77 A CB -0.547 18.387 19.000 -0.110 0.000 0.819 77 A HN 0.267 nan 8.150 nan 0.000 0.442 78 A N -0.213 122.546 122.820 -0.102 0.000 1.902 78 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 78 A C 1.972 179.548 177.584 -0.014 0.000 1.181 78 A CA 2.173 54.192 52.037 -0.031 0.000 0.623 78 A CB -0.492 18.480 19.000 -0.048 0.000 0.818 78 A HN 0.532 nan 8.150 nan 0.000 0.443 79 E N -0.619 119.544 120.200 -0.063 0.000 2.110 79 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 79 E C 1.787 178.422 176.600 0.058 0.000 0.988 79 E CA 1.355 57.736 56.400 -0.033 0.000 0.804 79 E CB -0.408 29.247 29.700 -0.076 0.000 0.745 79 E HN 0.740 nan 8.360 nan 0.000 0.458 80 W N 1.177 122.437 121.300 -0.067 0.000 2.379 80 W HA -0.152 4.508 4.660 0.000 0.000 0.307 80 W C 0.946 177.545 176.519 0.133 0.000 1.200 80 W CA 1.753 59.165 57.345 0.113 0.000 1.297 80 W CB -0.350 29.227 29.460 0.196 0.000 1.140 80 W HN 0.075 nan 8.180 nan 0.000 0.507 81 D N 0.070 120.622 120.400 0.254 0.000 2.117 81 D HA -0.201 4.439 4.640 -0.000 0.000 0.197 81 D C 2.227 178.522 176.300 -0.008 0.000 0.987 81 D CA 1.496 55.578 54.000 0.136 0.000 0.829 81 D CB -0.466 40.417 40.800 0.139 0.000 0.961 81 D HN 0.203 nan 8.370 nan 0.000 0.460 82 R N 0.255 120.740 120.500 -0.025 0.000 2.091 82 R HA -0.065 4.275 4.340 -0.000 0.000 0.238 82 R C 2.112 178.326 176.300 -0.144 0.000 1.136 82 R CA 0.917 56.977 56.100 -0.067 0.000 0.959 82 R CB -0.163 30.103 30.300 -0.055 0.000 0.856 82 R HN 0.205 nan 8.270 nan 0.000 0.437 83 L N -0.993 120.098 121.223 -0.221 0.000 2.558 83 L HA 0.050 4.390 4.340 -0.000 0.000 0.225 83 L C 0.097 176.511 176.870 -0.760 0.000 1.128 83 L CA 0.407 54.994 54.840 -0.423 0.000 0.868 83 L CB 0.158 41.958 42.059 -0.432 0.000 1.006 83 L HN 0.215 nan 8.230 nan 0.000 0.454 84 H N -0.995 117.825 119.070 -0.417 0.000 2.429 84 H HA 0.236 4.792 4.556 -0.000 0.000 0.231 84 H C -2.429 172.776 175.328 -0.205 0.000 1.416 84 H CA -1.654 54.145 56.048 -0.415 0.000 1.443 84 H CB 0.346 29.630 29.762 -0.797 0.000 1.591 84 H HN -0.122 nan 8.280 nan 0.000 0.507 85 P HA 0.026 nan 4.420 nan 0.000 0.264 85 P C 0.272 177.582 177.300 0.017 0.000 1.236 85 P CA -0.053 63.035 63.100 -0.020 0.000 0.811 85 P CB 0.252 31.928 31.700 -0.040 0.000 0.840 86 V N 2.851 122.796 119.914 0.051 0.000 2.420 86 V HA 0.179 4.299 4.120 -0.000 0.000 0.274 86 V C 1.038 177.158 176.094 0.044 0.000 1.003 86 V CA 0.263 62.602 62.300 0.065 0.000 1.092 86 V CB -1.569 30.306 31.823 0.087 0.000 1.002 86 V HN 0.771 nan 8.190 nan 0.000 0.473 87 H N 3.807 122.899 119.070 0.037 0.000 2.886 87 H HA 0.746 5.302 4.556 -0.000 0.000 0.329 87 H C 0.639 175.986 175.328 0.031 0.000 1.044 87 H CA -0.057 56.007 56.048 0.027 0.000 1.456 87 H CB 0.460 30.235 29.762 0.022 0.000 1.464 87 H HN 1.926 nan 8.280 nan 0.000 0.573 88 A N 2.017 124.851 122.820 0.025 0.000 2.366 88 A HA 0.724 5.044 4.320 -0.000 0.000 0.249 88 A C 1.332 178.930 177.584 0.022 0.000 1.084 88 A CA 0.484 52.536 52.037 0.025 0.000 0.794 88 A CB -0.349 18.663 19.000 0.020 0.000 1.034 88 A HN 2.594 nan 8.150 nan 0.000 0.491 89 G N 0.412 109.225 108.800 0.022 0.000 2.362 89 G HA2 0.364 4.324 3.960 -0.000 0.000 0.656 89 G HA3 0.364 4.324 3.960 -0.000 0.000 0.656 89 G C -3.093 171.821 174.900 0.023 0.000 1.376 89 G CA -0.473 44.639 45.100 0.020 0.000 0.971 89 G HN 0.855 nan 8.290 nan 0.000 0.636 90 P HA 0.672 nan 4.420 nan 0.000 0.276 90 P C -0.323 176.991 177.300 0.022 0.000 1.252 90 P CA -0.719 62.393 63.100 0.019 0.000 0.802 90 P CB 0.546 32.254 31.700 0.014 0.000 1.035 91 I N 0.845 121.428 120.570 0.020 0.000 2.352 91 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 91 I C 0.712 176.841 176.117 0.019 0.000 1.036 91 I CA -0.178 61.136 61.300 0.023 0.000 1.336 91 I CB 0.061 38.071 38.000 0.017 0.000 1.407 91 I HN 0.386 nan 8.210 nan 0.000 0.497 92 A N 8.869 131.704 122.820 0.025 0.000 2.561 92 A HA 0.281 4.601 4.320 -0.000 0.000 0.234 92 A C -2.180 175.420 177.584 0.026 0.000 1.055 92 A CA -0.785 51.268 52.037 0.026 0.000 0.756 92 A CB -0.859 18.162 19.000 0.034 0.000 0.986 92 A HN 0.532 nan 8.150 nan 0.000 0.505 93 P HA 0.263 nan 4.420 nan 0.000 0.261 93 P C 0.855 178.176 177.300 0.035 0.000 1.203 93 P CA 1.712 64.826 63.100 0.022 0.000 0.767 93 P CB 0.361 32.072 31.700 0.018 0.000 0.785 94 G N 1.442 110.265 108.800 0.038 0.000 2.136 94 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.242 94 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.242 94 G C 0.010 174.984 174.900 0.123 0.000 0.989 94 G CA -0.344 44.797 45.100 0.069 0.000 0.682 94 G HN 0.525 nan 8.290 nan 0.000 0.522 95 Q N -0.804 119.036 119.800 0.068 0.000 2.486 95 Q HA 0.834 5.174 4.340 -0.000 0.000 0.274 95 Q C 0.470 176.439 176.000 -0.052 0.000 1.076 95 Q CA -0.668 55.150 55.803 0.026 0.000 0.872 95 Q CB 1.118 29.877 28.738 0.035 0.000 1.383 95 Q HN 0.458 nan 8.270 nan 0.000 0.478 96 M N 0.578 120.116 119.600 -0.104 0.000 2.716 96 M HA 0.486 4.966 4.480 -0.000 0.000 0.307 96 M C -0.182 176.161 176.300 0.072 0.000 1.223 96 M CA -0.970 54.284 55.300 -0.077 0.000 0.871 96 M CB 2.363 34.827 32.600 -0.227 0.000 1.739 96 M HN 0.459 nan 8.290 nan 0.000 0.475 97 R N 0.696 121.256 120.500 0.101 0.000 2.570 97 R HA 0.166 4.506 4.340 -0.000 0.000 0.277 97 R C -0.760 175.754 176.300 0.356 0.000 1.039 97 R CA -0.058 56.153 56.100 0.185 0.000 1.065 97 R CB 0.248 30.644 30.300 0.159 0.000 0.964 97 R HN 0.575 nan 8.270 nan 0.000 0.428 98 E N 3.276 123.611 120.200 0.225 0.000 2.437 98 E HA 0.045 4.395 4.350 -0.000 0.000 0.263 98 E C -2.015 174.660 176.600 0.126 0.000 1.030 98 E CA -1.387 55.111 56.400 0.163 0.000 0.934 98 E CB 0.466 30.231 29.700 0.108 0.000 0.943 98 E HN 0.507 nan 8.360 nan 0.000 0.444 99 P HA 0.161 nan 4.420 nan 0.000 0.287 99 P C -0.703 176.589 177.300 -0.012 0.000 1.281 99 P CA -0.128 62.736 63.100 -0.393 0.000 0.781 99 P CB 0.782 31.842 31.700 -1.067 0.000 0.903 100 R N 1.363 121.880 120.500 0.030 0.000 2.649 100 R HA 0.309 4.649 4.340 -0.000 0.000 0.270 100 R C 2.012 178.325 176.300 0.023 0.000 1.105 100 R CA 0.014 56.200 56.100 0.144 0.000 1.193 100 R CB 0.002 30.369 30.300 0.111 0.000 1.120 100 R HN 0.565 nan 8.270 nan 0.000 0.561 101 G N -0.078 108.824 108.800 0.170 0.000 2.440 101 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.218 101 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.218 101 G C 1.345 176.246 174.900 0.001 0.000 1.154 101 G CA 1.247 46.398 45.100 0.085 0.000 0.767 101 G HN 0.646 nan 8.290 nan 0.000 0.552 102 S N 0.183 115.883 115.700 -0.000 0.000 2.481 102 S HA -0.028 4.442 4.470 -0.000 0.000 0.231 102 S C 1.646 176.194 174.600 -0.088 0.000 0.996 102 S CA 1.370 59.550 58.200 -0.034 0.000 0.942 102 S CB -0.050 63.151 63.200 0.003 0.000 0.768 102 S HN 0.285 nan 8.310 nan 0.000 0.520 103 D N 1.881 122.217 120.400 -0.106 0.000 2.123 103 D HA 0.105 4.745 4.640 -0.000 0.000 0.200 103 D C 1.836 177.976 176.300 -0.267 0.000 0.976 103 D CA 0.929 54.864 54.000 -0.108 0.000 0.831 103 D CB -0.245 40.494 40.800 -0.101 0.000 0.974 103 D HN 0.445 nan 8.370 nan 0.000 0.469 104 I N 1.100 121.387 120.570 -0.472 0.000 2.394 104 I HA -0.176 3.994 4.170 -0.000 0.000 0.251 104 I C 2.100 177.729 176.117 -0.813 0.000 1.136 104 I CA 0.731 61.624 61.300 -0.678 0.000 1.425 104 I CB -0.040 37.355 38.000 -1.009 0.000 1.079 104 I HN -0.108 nan 8.210 nan 0.000 0.425 105 A N 0.263 122.629 122.820 -0.755 0.000 2.238 105 A HA 0.317 4.637 4.320 -0.000 0.000 0.208 105 A C 1.826 179.067 177.584 -0.571 0.000 1.177 105 A CA 0.670 52.001 52.037 -1.176 0.000 0.804 105 A CB -0.723 17.952 19.000 -0.541 0.000 0.823 105 A HN 0.552 nan 8.150 nan 0.000 0.482 106 G N -1.707 106.905 108.800 -0.312 0.000 2.155 106 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.257 106 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.257 106 G C 0.880 175.758 174.900 -0.037 0.000 0.983 106 G CA 1.062 46.103 45.100 -0.098 0.000 0.676 106 G HN 0.436 nan 8.290 nan 0.000 0.528 107 T N -0.041 114.481 114.554 -0.054 0.000 2.937 107 T HA 0.118 4.468 4.350 -0.000 0.000 0.260 107 T C 2.306 177.010 174.700 0.007 0.000 1.051 107 T CA 2.304 64.398 62.100 -0.010 0.000 1.141 107 T CB -0.066 68.796 68.868 -0.010 0.000 0.879 107 T HN 1.007 nan 8.240 nan 0.000 0.459 108 T N -0.275 114.284 114.554 0.009 0.000 3.145 108 T HA 0.352 4.702 4.350 -0.000 0.000 0.281 108 T C 0.400 175.133 174.700 0.055 0.000 1.003 108 T CA -0.494 61.624 62.100 0.030 0.000 0.901 108 T CB 0.082 68.971 68.868 0.035 0.000 1.112 108 T HN 0.273 nan 8.240 nan 0.000 0.535 109 S N 1.238 116.975 115.700 0.061 0.000 2.568 109 S HA 0.732 5.202 4.470 -0.000 0.000 0.302 109 S C 0.017 174.637 174.600 0.032 0.000 1.082 109 S CA -0.610 57.647 58.200 0.094 0.000 1.009 109 S CB 1.640 64.987 63.200 0.245 0.000 1.069 109 S HN 0.479 nan 8.310 nan 0.000 0.500 110 T N -0.264 114.280 114.554 -0.015 0.000 2.902 110 T HA 0.424 4.774 4.350 -0.000 0.000 0.280 110 T C 1.088 175.752 174.700 -0.060 0.000 0.992 110 T CA -0.773 61.300 62.100 -0.045 0.000 1.015 110 T CB 0.713 69.536 68.868 -0.075 0.000 1.044 110 T HN 0.553 nan 8.240 nan 0.000 0.520 111 L N 1.274 122.453 121.223 -0.073 0.000 2.042 111 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 111 L C 2.914 179.700 176.870 -0.140 0.000 1.076 111 L CA 1.931 56.707 54.840 -0.107 0.000 0.749 111 L CB -1.430 40.528 42.059 -0.167 0.000 0.893 111 L HN 0.796 nan 8.230 nan 0.000 0.432 112 Q N -0.465 119.244 119.800 -0.152 0.000 2.096 112 Q HA -0.257 4.083 4.340 -0.000 0.000 0.204 112 Q C 2.212 178.074 176.000 -0.230 0.000 0.982 112 Q CA 1.992 57.694 55.803 -0.168 0.000 0.850 112 Q CB -0.659 27.991 28.738 -0.147 0.000 0.901 112 Q HN 0.778 nan 8.270 nan 0.000 0.422 113 E N 0.251 120.273 120.200 -0.297 0.000 2.072 113 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 113 E C 2.372 178.643 176.600 -0.548 0.000 0.985 113 E CA 1.221 57.259 56.400 -0.603 0.000 0.801 113 E CB -0.162 29.101 29.700 -0.727 0.000 0.750 113 E HN 0.555 nan 8.360 nan 0.000 0.452 114 Q N 0.585 120.306 119.800 -0.131 0.000 2.061 114 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 114 Q C 2.302 178.350 176.000 0.079 0.000 0.984 114 Q CA 1.367 57.256 55.803 0.143 0.000 0.846 114 Q CB -0.188 28.615 28.738 0.109 0.000 0.902 114 Q HN 0.336 nan 8.270 nan 0.000 0.421 115 I N 0.234 120.792 120.570 -0.019 0.000 2.226 115 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 115 I C 2.328 178.435 176.117 -0.017 0.000 1.100 115 I CA 1.068 62.367 61.300 -0.002 0.000 1.374 115 I CB -0.720 37.257 38.000 -0.039 0.000 1.057 115 I HN 0.317 nan 8.210 nan 0.000 0.413 116 G N 0.644 109.367 108.800 -0.128 0.000 2.491 116 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 116 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 116 G C 1.360 176.231 174.900 -0.047 0.000 1.180 116 G CA 0.483 45.484 45.100 -0.166 0.000 0.774 116 G HN 0.312 nan 8.290 nan 0.000 0.562 117 W N 0.555 121.845 121.300 -0.018 0.000 2.358 117 W HA 0.089 4.749 4.660 -0.000 0.000 0.303 117 W C 2.794 179.325 176.519 0.019 0.000 1.208 117 W CA 0.846 58.177 57.345 -0.024 0.000 1.274 117 W CB -0.719 28.704 29.460 -0.062 0.000 1.138 117 W HN 0.246 nan 8.180 nan 0.000 0.515 118 M N -0.368 119.373 119.600 0.235 0.000 2.319 118 M HA -0.086 4.394 4.480 -0.000 0.000 0.265 118 M C 1.612 177.979 176.300 0.112 0.000 1.068 118 M CA 1.969 57.353 55.300 0.140 0.000 1.118 118 M CB -0.567 32.091 32.600 0.097 0.000 1.395 118 M HN -0.115 nan 8.290 nan 0.000 0.435 119 T N -3.752 110.869 114.554 0.112 0.000 3.134 119 T HA 0.125 4.475 4.350 -0.000 0.000 0.260 119 T C 0.383 175.142 174.700 0.099 0.000 1.027 119 T CA -0.459 61.690 62.100 0.080 0.000 0.913 119 T CB -0.323 68.575 68.868 0.050 0.000 1.046 119 T HN 0.303 nan 8.240 nan 0.000 0.553 120 H N 2.040 121.139 119.070 0.049 0.000 2.660 120 H HA 0.377 4.933 4.556 -0.000 0.000 0.374 120 H C -0.586 174.768 175.328 0.044 0.000 1.291 120 H CA 0.062 56.138 56.048 0.047 0.000 1.437 120 H CB 0.975 30.788 29.762 0.084 0.000 1.509 120 H HN 0.283 nan 8.280 nan 0.000 0.614 121 N N 3.043 121.416 118.700 -0.545 0.000 2.531 121 N HA 0.263 5.003 4.740 -0.000 0.000 0.268 121 N C -2.782 172.586 175.510 -0.238 0.000 1.023 121 N CA -1.440 51.445 53.050 -0.274 0.000 0.896 121 N CB 1.203 39.565 38.487 -0.210 0.000 1.233 121 N HN 0.330 nan 8.380 nan 0.000 0.512 122 P HA 0.443 nan 4.420 nan 0.000 0.276 122 P C -2.784 174.630 177.300 0.190 0.000 1.244 122 P CA -1.365 61.781 63.100 0.078 0.000 0.801 122 P CB 0.085 31.838 31.700 0.087 0.000 1.006 123 P HA 0.240 nan 4.420 nan 0.000 0.275 123 P C -0.483 176.900 177.300 0.138 0.000 1.228 123 P CA 0.164 63.359 63.100 0.158 0.000 0.786 123 P CB 0.429 32.183 31.700 0.090 0.000 0.927 124 I N 4.150 124.808 120.570 0.146 0.000 2.337 124 I HA 0.212 4.382 4.170 -0.000 0.000 0.285 124 I C -2.064 174.054 176.117 0.000 0.000 1.041 124 I CA -2.402 58.925 61.300 0.044 0.000 1.199 124 I CB 1.651 39.631 38.000 -0.033 0.000 1.370 124 I HN 0.087 nan 8.210 nan 0.000 0.470 125 P HA 0.018 nan 4.420 nan 0.000 0.230 125 P C 1.317 178.532 177.300 -0.141 0.000 1.791 125 P CA -0.128 62.940 63.100 -0.053 0.000 1.020 125 P CB -0.100 31.573 31.700 -0.045 0.000 1.977 126 V N -0.035 119.780 119.914 -0.165 0.000 2.392 126 V HA -0.159 3.961 4.120 -0.000 0.000 0.249 126 V C 2.253 178.206 176.094 -0.235 0.000 1.059 126 V CA 2.223 64.342 62.300 -0.302 0.000 1.051 126 V CB -2.043 29.605 31.823 -0.291 0.000 0.658 126 V HN 0.321 nan 8.190 nan 0.000 0.455 127 G N 0.267 109.000 108.800 -0.112 0.000 2.491 127 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 127 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 127 G C 1.498 176.322 174.900 -0.127 0.000 1.180 127 G CA 1.035 46.088 45.100 -0.079 0.000 0.774 127 G HN 0.549 nan 8.290 nan 0.000 0.562 128 E N 0.318 120.437 120.200 -0.134 0.000 2.204 128 E HA -0.010 4.340 4.350 -0.000 0.000 0.194 128 E C 2.592 179.079 176.600 -0.190 0.000 0.989 128 E CA 0.315 56.635 56.400 -0.135 0.000 0.824 128 E CB -0.108 29.537 29.700 -0.092 0.000 0.756 128 E HN 0.550 nan 8.360 nan 0.000 0.477 129 I N 0.270 120.666 120.570 -0.291 0.000 2.202 129 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 129 I C 2.452 178.100 176.117 -0.781 0.000 1.091 129 I CA 0.943 61.953 61.300 -0.483 0.000 1.368 129 I CB -0.325 37.289 38.000 -0.642 0.000 1.058 129 I HN 0.038 nan 8.210 nan 0.000 0.410 130 Y N 2.142 121.917 120.300 -0.875 0.000 2.128 130 Y HA -0.317 4.233 4.550 -0.000 0.000 0.284 130 Y C 2.558 178.238 175.900 -0.368 0.000 1.154 130 Y CA 1.757 59.386 58.100 -0.783 0.000 1.149 130 Y CB -0.582 37.592 38.460 -0.476 0.000 0.976 130 Y HN 0.077 nan 8.280 nan 0.000 0.505 131 K N 0.217 120.482 120.400 -0.225 0.000 2.103 131 K HA -0.242 4.078 4.320 -0.000 0.000 0.207 131 K C 2.474 179.040 176.600 -0.057 0.000 1.048 131 K CA 1.695 57.888 56.287 -0.156 0.000 0.930 131 K CB -0.287 32.132 32.500 -0.135 0.000 0.716 131 K HN 0.247 nan 8.250 nan 0.000 0.444 132 R N -0.513 119.946 120.500 -0.068 0.000 2.081 132 R HA -0.150 4.189 4.340 -0.000 0.000 0.235 132 R C 1.785 178.212 176.300 0.211 0.000 1.131 132 R CA 1.871 58.005 56.100 0.055 0.000 0.960 132 R CB -0.211 30.126 30.300 0.062 0.000 0.856 132 R HN 0.327 nan 8.270 nan 0.000 0.436 133 W N 0.730 122.051 121.300 0.035 0.000 2.355 133 W HA -0.074 4.586 4.660 -0.000 0.000 0.309 133 W C 2.028 178.539 176.519 -0.015 0.000 1.206 133 W CA 0.358 57.728 57.345 0.043 0.000 1.284 133 W CB -1.063 28.470 29.460 0.121 0.000 1.145 133 W HN 0.101 nan 8.180 nan 0.000 0.502 134 I N 0.138 120.790 120.570 0.136 0.000 2.151 134 I HA -0.350 3.820 4.170 -0.000 0.000 0.243 134 I C 2.316 178.397 176.117 -0.059 0.000 1.080 134 I CA 1.555 62.825 61.300 -0.050 0.000 1.339 134 I CB -0.697 37.168 38.000 -0.225 0.000 1.039 134 I HN -0.152 nan 8.210 nan 0.000 0.409 135 I N 0.214 120.786 120.570 0.004 0.000 2.286 135 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 135 I C 2.485 178.610 176.117 0.013 0.000 1.115 135 I CA 1.290 62.596 61.300 0.010 0.000 1.392 135 I CB -0.275 37.765 38.000 0.068 0.000 1.065 135 I HN 0.256 nan 8.210 nan 0.000 0.418 136 L N 0.486 121.740 121.223 0.051 0.000 2.012 136 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 136 L C 2.689 179.555 176.870 -0.007 0.000 1.073 136 L CA 1.783 56.645 54.840 0.038 0.000 0.748 136 L CB -1.044 41.058 42.059 0.072 0.000 0.891 136 L HN 0.311 nan 8.230 nan 0.000 0.431 137 G N -0.196 108.595 108.800 -0.015 0.000 2.421 137 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 137 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 137 G C 1.603 176.431 174.900 -0.119 0.000 1.171 137 G CA 0.609 45.672 45.100 -0.061 0.000 0.775 137 G HN 0.234 nan 8.290 nan 0.000 0.543 138 L N 0.454 121.603 121.223 -0.123 0.000 2.042 138 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 138 L C 2.760 179.556 176.870 -0.123 0.000 1.076 138 L CA 0.975 55.726 54.840 -0.147 0.000 0.749 138 L CB -0.456 41.528 42.059 -0.125 0.000 0.893 138 L HN 0.144 nan 8.230 nan 0.000 0.432 139 N N 0.302 118.960 118.700 -0.069 0.000 2.149 139 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 139 N C 1.748 177.215 175.510 -0.072 0.000 1.019 139 N CA 1.215 54.237 53.050 -0.046 0.000 0.857 139 N CB -0.122 38.356 38.487 -0.015 0.000 0.997 139 N HN 0.363 nan 8.380 nan 0.000 0.426 140 K N 0.620 120.967 120.400 -0.090 0.000 2.026 140 K HA -0.017 4.303 4.320 -0.000 0.000 0.208 140 K C 2.120 178.628 176.600 -0.154 0.000 1.048 140 K CA 0.888 57.118 56.287 -0.095 0.000 0.929 140 K CB -0.174 32.273 32.500 -0.089 0.000 0.713 140 K HN 0.153 nan 8.250 nan 0.000 0.439 141 I N 0.755 121.158 120.570 -0.278 0.000 2.208 141 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 141 I C 2.251 178.092 176.117 -0.460 0.000 1.097 141 I CA 1.035 62.014 61.300 -0.536 0.000 1.363 141 I CB -0.311 37.142 38.000 -0.912 0.000 1.051 141 I HN -0.048 nan 8.210 nan 0.000 0.413 142 V N 0.783 120.547 119.914 -0.250 0.000 2.343 142 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 142 V C 2.585 178.675 176.094 -0.005 0.000 1.051 142 V CA 1.882 64.141 62.300 -0.068 0.000 1.036 142 V CB -0.710 31.113 31.823 0.001 0.000 0.654 142 V HN 0.370 nan 8.190 nan 0.000 0.451 143 R N -0.972 119.514 120.500 -0.024 0.000 2.096 143 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 143 R C 2.353 178.675 176.300 0.036 0.000 1.127 143 R CA 1.529 57.632 56.100 0.005 0.000 0.968 143 R CB -0.298 29.997 30.300 -0.009 0.000 0.861 143 R HN 0.441 nan 8.270 nan 0.000 0.440 144 M N -0.789 118.839 119.600 0.047 0.000 2.132 144 M HA -0.163 4.317 4.480 -0.000 0.000 0.263 144 M C 1.234 177.688 176.300 0.257 0.000 1.065 144 M CA 1.516 56.895 55.300 0.131 0.000 1.122 144 M CB -0.037 32.655 32.600 0.152 0.000 1.365 144 M HN 0.123 nan 8.290 nan 0.000 0.411 145 Y N -0.234 120.048 120.300 -0.031 0.000 2.529 145 Y HA 0.156 4.706 4.550 -0.000 0.000 0.290 145 Y C 1.431 177.343 175.900 0.020 0.000 1.177 145 Y CA -0.456 57.648 58.100 0.007 0.000 1.305 145 Y CB -0.729 37.757 38.460 0.043 0.000 1.047 145 Y HN 0.021 nan 8.280 nan 0.000 0.522 146 S N 1.748 117.539 115.700 0.151 0.000 2.515 146 S HA 0.040 4.510 4.470 -0.000 0.000 0.285 146 S C -1.246 173.379 174.600 0.042 0.000 1.265 146 S CA -1.135 57.111 58.200 0.077 0.000 1.079 146 S CB 0.732 63.957 63.200 0.042 0.000 0.877 146 S HN 0.119 nan 8.310 nan 0.000 0.493 147 P HA 0.094 nan 4.420 nan 0.000 0.215 147 P C -0.033 177.265 177.300 -0.003 0.000 1.157 147 P CA 0.752 63.856 63.100 0.007 0.000 0.856 147 P CB -0.010 31.694 31.700 0.007 0.000 0.786 148 T N -0.570 113.978 114.554 -0.009 0.000 2.895 148 T HA 0.398 4.748 4.350 -0.000 0.000 0.283 148 T C -0.085 174.594 174.700 -0.034 0.000 1.014 148 T CA -0.536 61.553 62.100 -0.019 0.000 1.037 148 T CB 1.629 70.485 68.868 -0.020 0.000 1.006 148 T HN -0.126 nan 8.240 nan 0.000 0.468 149 S N 0.726 116.407 115.700 -0.032 0.000 2.592 149 S HA 0.193 4.663 4.470 -0.000 0.000 0.271 149 S C 1.342 175.898 174.600 -0.074 0.000 1.326 149 S CA -0.689 57.483 58.200 -0.045 0.000 1.024 149 S CB 0.124 63.308 63.200 -0.027 0.000 0.921 149 S HN 0.623 nan 8.310 nan 0.000 0.527 150 I N 4.439 124.940 120.570 -0.116 0.000 2.614 150 I HA -0.003 4.167 4.170 -0.000 0.000 0.258 150 I C 1.508 177.566 176.117 -0.099 0.000 1.189 150 I CA 1.318 62.497 61.300 -0.203 0.000 1.462 150 I CB -0.325 37.489 38.000 -0.309 0.000 1.092 150 I HN 0.766 nan 8.210 nan 0.000 0.442 151 L N -0.100 121.101 121.223 -0.036 0.000 2.376 151 L HA -0.069 4.271 4.340 -0.000 0.000 0.219 151 L C 1.081 177.973 176.870 0.037 0.000 1.133 151 L CA 0.608 55.458 54.840 0.017 0.000 0.816 151 L CB -0.655 41.411 42.059 0.013 0.000 0.933 151 L HN 0.153 nan 8.230 nan 0.000 0.449 152 D N -0.044 120.368 120.400 0.020 0.000 2.328 152 D HA 0.142 4.782 4.640 -0.000 0.000 0.221 152 D C 0.512 176.850 176.300 0.063 0.000 1.072 152 D CA 0.340 54.361 54.000 0.034 0.000 0.850 152 D CB 0.508 41.318 40.800 0.016 0.000 0.922 152 D HN 0.109 nan 8.370 nan 0.000 0.516 153 I N 1.692 122.320 120.570 0.097 0.000 2.291 153 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 153 I C 0.186 176.500 176.117 0.328 0.000 1.050 153 I CA -0.304 61.109 61.300 0.188 0.000 1.245 153 I CB 0.369 38.462 38.000 0.156 0.000 1.405 153 I HN -0.357 nan 8.210 nan 0.000 0.478 154 R N 3.585 124.228 120.500 0.238 0.000 2.686 154 R HA 0.308 4.648 4.340 -0.000 0.000 0.283 154 R C -0.309 175.945 176.300 -0.076 0.000 0.978 154 R CA -0.729 55.430 56.100 0.098 0.000 0.897 154 R CB 1.808 32.124 30.300 0.027 0.000 1.192 154 R HN 0.522 nan 8.270 nan 0.000 0.457 155 Q N 1.369 120.832 119.800 -0.562 0.000 2.274 155 Q HA 0.211 4.551 4.340 -0.000 0.000 0.280 155 Q C 0.103 175.994 176.000 -0.181 0.000 1.047 155 Q CA 0.142 55.620 55.803 -0.541 0.000 0.907 155 Q CB 0.716 28.954 28.738 -0.833 0.000 1.171 155 Q HN 0.844 nan 8.270 nan 0.000 0.381 156 G N 4.404 113.168 108.800 -0.059 0.000 2.690 156 G HA2 0.074 4.034 3.960 -0.000 0.000 0.239 156 G HA3 0.074 4.034 3.960 -0.000 0.000 0.239 156 G C -1.927 172.954 174.900 -0.031 0.000 1.233 156 G CA -1.026 44.061 45.100 -0.022 0.000 0.847 156 G HN 0.654 nan 8.290 nan 0.000 0.588 157 P HA 0.047 nan 4.420 nan 0.000 0.220 157 P C 1.175 178.473 177.300 -0.004 0.000 1.152 157 P CA 1.061 64.151 63.100 -0.017 0.000 0.812 157 P CB 0.353 32.046 31.700 -0.012 0.000 0.792 158 K N -0.451 119.952 120.400 0.006 0.000 2.478 158 K HA 0.162 4.482 4.320 -0.000 0.000 0.205 158 K C 0.177 176.795 176.600 0.029 0.000 1.033 158 K CA -0.074 56.222 56.287 0.016 0.000 1.091 158 K CB 0.523 33.032 32.500 0.014 0.000 0.844 158 K HN 0.279 nan 8.250 nan 0.000 0.507 159 E N 2.644 122.864 120.200 0.034 0.000 2.229 159 E HA 0.172 4.522 4.350 -0.000 0.000 0.283 159 E C -2.425 174.228 176.600 0.089 0.000 1.030 159 E CA -2.138 54.297 56.400 0.057 0.000 0.836 159 E CB 0.952 30.689 29.700 0.062 0.000 1.068 159 E HN -0.134 nan 8.360 nan 0.000 0.401 160 P HA -0.051 nan 4.420 nan 0.000 0.267 160 P C -0.059 177.364 177.300 0.204 0.000 1.200 160 P CA -0.030 63.150 63.100 0.134 0.000 0.772 160 P CB 0.336 32.096 31.700 0.101 0.000 0.855 161 F N 3.318 123.321 119.950 0.089 0.000 2.126 161 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 161 F C 2.403 178.298 175.800 0.158 0.000 1.096 161 F CA 1.598 59.685 58.000 0.145 0.000 1.255 161 F CB -0.290 38.770 39.000 0.101 0.000 0.997 161 F HN 0.253 nan 8.300 nan 0.000 0.479 162 R N 0.340 120.889 120.500 0.082 0.000 2.096 162 R HA -0.197 4.143 4.340 -0.000 0.000 0.240 162 R C 1.844 178.118 176.300 -0.043 0.000 1.139 162 R CA 2.209 58.296 56.100 -0.022 0.000 0.952 162 R CB -0.660 29.669 30.300 0.048 0.000 0.854 162 R HN 0.237 nan 8.270 nan 0.000 0.436 163 D N -0.610 119.805 120.400 0.025 0.000 2.178 163 D HA -0.189 4.451 4.640 -0.000 0.000 0.201 163 D C 1.547 177.871 176.300 0.040 0.000 0.980 163 D CA 1.082 55.104 54.000 0.036 0.000 0.842 163 D CB -0.355 40.483 40.800 0.063 0.000 0.948 163 D HN 0.376 nan 8.370 nan 0.000 0.472 164 Y N 1.428 121.675 120.300 -0.089 0.000 2.184 164 Y HA -0.138 4.412 4.550 -0.000 0.000 0.290 164 Y C 2.061 177.881 175.900 -0.134 0.000 1.129 164 Y CA 0.911 58.952 58.100 -0.098 0.000 1.144 164 Y CB -0.445 37.956 38.460 -0.099 0.000 0.995 164 Y HN -0.197 nan 8.280 nan 0.000 0.513 165 V N 1.008 120.557 119.914 -0.608 0.000 2.407 165 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 165 V C 2.087 178.104 176.094 -0.128 0.000 1.055 165 V CA 2.115 64.094 62.300 -0.534 0.000 1.049 165 V CB -0.760 30.788 31.823 -0.458 0.000 0.662 165 V HN 0.363 nan 8.190 nan 0.000 0.455 166 D N 0.245 120.598 120.400 -0.078 0.000 2.092 166 D HA -0.164 4.476 4.640 -0.000 0.000 0.193 166 D C 2.451 178.760 176.300 0.013 0.000 0.994 166 D CA 1.464 55.469 54.000 0.009 0.000 0.828 166 D CB -0.263 40.539 40.800 0.004 0.000 0.963 166 D HN 0.408 nan 8.370 nan 0.000 0.450 167 R N -0.600 119.886 120.500 -0.023 0.000 2.096 167 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 167 R C 2.340 178.606 176.300 -0.056 0.000 1.127 167 R CA 0.561 56.652 56.100 -0.015 0.000 0.968 167 R CB -0.467 29.846 30.300 0.023 0.000 0.861 167 R HN 0.199 nan 8.270 nan 0.000 0.440 168 F N 0.497 120.254 119.950 -0.322 0.000 2.051 168 F HA -0.256 4.271 4.527 -0.000 0.000 0.296 168 F C 1.760 177.340 175.800 -0.366 0.000 1.122 168 F CA 1.585 59.322 58.000 -0.439 0.000 1.201 168 F CB -0.268 38.267 39.000 -0.776 0.000 0.978 168 F HN -0.092 nan 8.300 nan 0.000 0.472 169 Y N 0.363 120.687 120.300 0.040 0.000 2.373 169 Y HA -0.092 4.458 4.550 -0.000 0.000 0.293 169 Y C 2.455 178.319 175.900 -0.061 0.000 1.129 169 Y CA 1.350 59.443 58.100 -0.011 0.000 1.226 169 Y CB -0.736 37.749 38.460 0.040 0.000 1.000 169 Y HN 0.044 nan 8.280 nan 0.000 0.549 170 K N -0.231 120.215 120.400 0.076 0.000 2.032 170 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 170 K C 1.851 178.439 176.600 -0.020 0.000 1.048 170 K CA 2.024 58.328 56.287 0.028 0.000 0.927 170 K CB -0.222 32.288 32.500 0.016 0.000 0.712 170 K HN 0.222 nan 8.250 nan 0.000 0.441 171 T N 1.780 116.282 114.554 -0.087 0.000 2.737 171 T HA -0.128 4.222 4.350 -0.000 0.000 0.265 171 T C 1.680 176.287 174.700 -0.155 0.000 1.038 171 T CA 1.011 63.035 62.100 -0.126 0.000 1.144 171 T CB -0.195 68.561 68.868 -0.187 0.000 0.866 171 T HN 0.108 nan 8.240 nan 0.000 0.434 172 L N 1.477 122.551 121.223 -0.248 0.000 2.079 172 L HA -0.032 4.308 4.340 -0.000 0.000 0.210 172 L C 2.479 179.312 176.870 -0.062 0.000 1.081 172 L CA 1.704 56.418 54.840 -0.209 0.000 0.752 172 L CB -0.557 41.339 42.059 -0.272 0.000 0.896 172 L HN 0.106 nan 8.230 nan 0.000 0.433 173 R N -1.062 119.433 120.500 -0.010 0.000 2.092 173 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 173 R C 2.105 178.412 176.300 0.011 0.000 1.119 173 R CA 1.200 57.314 56.100 0.022 0.000 0.970 173 R CB -0.218 30.108 30.300 0.043 0.000 0.864 173 R HN 0.445 nan 8.270 nan 0.000 0.440 174 A N 1.168 123.989 122.820 0.002 0.000 1.930 174 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 174 A C 1.880 179.465 177.584 0.002 0.000 1.175 174 A CA 1.147 53.191 52.037 0.012 0.000 0.627 174 A CB -0.293 18.717 19.000 0.017 0.000 0.815 174 A HN 0.352 nan 8.150 nan 0.000 0.443 175 E N -0.025 120.162 120.200 -0.021 0.000 2.110 175 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 175 E C 1.810 178.401 176.600 -0.016 0.000 0.988 175 E CA 1.364 57.748 56.400 -0.025 0.000 0.804 175 E CB -0.202 29.465 29.700 -0.056 0.000 0.745 175 E HN 0.771 nan 8.360 nan 0.000 0.458 176 Q N -0.911 118.882 119.800 -0.012 0.000 2.319 176 Q HA 0.274 4.614 4.340 -0.000 0.000 0.209 176 Q C 0.447 176.450 176.000 0.005 0.000 0.884 176 Q CA 0.375 56.177 55.803 -0.002 0.000 0.938 176 Q CB 0.848 29.588 28.738 0.003 0.000 1.098 176 Q HN 0.212 nan 8.270 nan 0.000 0.517 177 A N 1.498 124.322 122.820 0.008 0.000 2.687 177 A HA -0.167 4.153 4.320 -0.000 0.000 0.299 177 A C 0.184 177.780 177.584 0.020 0.000 1.497 177 A CA 1.014 53.060 52.037 0.015 0.000 0.751 177 A CB -1.714 17.290 19.000 0.007 0.000 1.048 177 A HN 0.291 nan 8.150 nan 0.000 0.464 178 S N -1.914 113.800 115.700 0.023 0.000 2.578 178 S HA 0.610 5.080 4.470 -0.000 0.000 0.272 178 S C 0.037 174.657 174.600 0.033 0.000 1.145 178 S CA 0.228 58.444 58.200 0.026 0.000 0.835 178 S CB 1.201 64.415 63.200 0.024 0.000 1.104 178 S HN 0.513 nan 8.310 nan 0.000 0.458 179 Q N 0.385 120.204 119.800 0.031 0.000 2.217 179 Q HA 0.248 4.588 4.340 -0.000 0.000 0.217 179 Q C -0.735 175.287 176.000 0.037 0.000 0.844 179 Q CA 0.046 55.869 55.803 0.034 0.000 0.957 179 Q CB 0.525 29.271 28.738 0.013 0.000 1.127 179 Q HN 0.523 nan 8.270 nan 0.000 0.503 180 E N 0.538 120.760 120.200 0.036 0.000 1.856 180 E HA 0.154 4.504 4.350 -0.000 0.000 0.263 180 E C 0.326 176.958 176.600 0.054 0.000 1.137 180 E CA -0.014 56.410 56.400 0.039 0.000 1.007 180 E CB 0.761 30.479 29.700 0.029 0.000 1.117 180 E HN 0.308 nan 8.360 nan 0.000 0.438 181 V N 1.092 121.055 119.914 0.083 0.000 3.368 181 V HA 0.075 4.195 4.120 -0.000 0.000 0.255 181 V C 1.035 177.213 176.094 0.140 0.000 1.466 181 V CA 0.001 62.362 62.300 0.102 0.000 1.095 181 V CB 0.387 32.280 31.823 0.116 0.000 0.899 181 V HN 0.139 nan 8.190 nan 0.000 0.440 182 K N 3.447 123.948 120.400 0.168 0.000 2.021 182 K HA 0.244 4.564 4.320 -0.000 0.000 0.238 182 K C 0.141 176.809 176.600 0.114 0.000 1.149 182 K CA 0.355 56.752 56.287 0.182 0.000 1.105 182 K CB -1.699 30.904 32.500 0.171 0.000 1.246 182 K HN 0.976 nan 8.250 nan 0.000 0.307 183 N N 1.559 120.321 118.700 0.105 0.000 2.671 183 N HA 0.507 5.247 4.740 -0.000 0.000 0.303 183 N C 1.241 176.798 175.510 0.078 0.000 1.277 183 N CA -0.254 52.842 53.050 0.076 0.000 0.933 183 N CB 0.634 39.157 38.487 0.060 0.000 1.190 183 N HN 0.147 nan 8.380 nan 0.000 0.600 184 A N -0.771 122.085 122.820 0.061 0.000 2.019 184 A HA 0.055 4.375 4.320 -0.000 0.000 0.219 184 A C 2.054 179.674 177.584 0.061 0.000 1.164 184 A CA 1.777 53.847 52.037 0.056 0.000 0.644 184 A CB -1.502 17.523 19.000 0.043 0.000 0.805 184 A HN 0.795 nan 8.150 nan 0.000 0.449 185 A N -0.095 122.763 122.820 0.063 0.000 1.855 185 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 185 A C 2.504 180.143 177.584 0.092 0.000 1.191 185 A CA 2.577 54.654 52.037 0.065 0.000 0.613 185 A CB -1.467 17.566 19.000 0.055 0.000 0.829 185 A HN 0.807 nan 8.150 nan 0.000 0.442 186 T N -2.222 112.402 114.554 0.117 0.000 2.833 186 T HA -0.016 4.334 4.350 -0.000 0.000 0.269 186 T C 1.795 176.590 174.700 0.158 0.000 1.054 186 T CA 2.202 64.416 62.100 0.189 0.000 1.135 186 T CB -0.693 68.305 68.868 0.217 0.000 0.869 186 T HN 0.637 nan 8.240 nan 0.000 0.466 187 E N 1.499 121.767 120.200 0.112 0.000 2.051 187 E HA -0.041 4.309 4.350 -0.000 0.000 0.192 187 E C 2.471 179.100 176.600 0.047 0.000 0.991 187 E CA 2.333 58.778 56.400 0.074 0.000 0.799 187 E CB -1.938 27.806 29.700 0.074 0.000 0.748 187 E HN 0.902 nan 8.360 nan 0.000 0.449 188 T N 0.097 114.685 114.554 0.056 0.000 2.821 188 T HA 0.137 4.487 4.350 -0.000 0.000 0.267 188 T C 2.085 176.817 174.700 0.053 0.000 1.046 188 T CA 1.780 63.909 62.100 0.048 0.000 1.139 188 T CB -0.294 68.602 68.868 0.047 0.000 0.871 188 T HN 0.287 nan 8.240 nan 0.000 0.454 189 L N 0.227 121.500 121.223 0.083 0.000 2.217 189 L HA 0.182 4.522 4.340 -0.000 0.000 0.211 189 L C 2.244 179.158 176.870 0.074 0.000 1.107 189 L CA 1.117 56.030 54.840 0.122 0.000 0.783 189 L CB -0.593 41.591 42.059 0.207 0.000 0.919 189 L HN 0.390 nan 8.230 nan 0.000 0.442 190 L N -0.746 120.418 121.223 -0.099 0.000 2.027 190 L HA -0.063 4.277 4.340 -0.000 0.000 0.206 190 L C 2.404 179.251 176.870 -0.037 0.000 1.074 190 L CA 2.283 56.880 54.840 -0.406 0.000 0.745 190 L CB -1.030 40.662 42.059 -0.611 0.000 0.898 190 L HN 0.153 nan 8.230 nan 0.000 0.433 191 V N -1.180 118.743 119.914 0.015 0.000 2.358 191 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 191 V C 2.483 178.607 176.094 0.049 0.000 1.047 191 V CA 3.186 65.521 62.300 0.057 0.000 1.035 191 V CB -1.575 30.269 31.823 0.034 0.000 0.658 191 V HN 0.557 nan 8.190 nan 0.000 0.452 192 Q N 0.280 120.107 119.800 0.046 0.000 2.135 192 Q HA -0.286 4.054 4.340 -0.000 0.000 0.204 192 Q C 1.903 177.930 176.000 0.045 0.000 0.981 192 Q CA 2.095 57.924 55.803 0.043 0.000 0.856 192 Q CB -0.928 27.841 28.738 0.051 0.000 0.902 192 Q HN 0.844 nan 8.270 nan 0.000 0.425 193 N N -0.373 118.375 118.700 0.080 0.000 2.270 193 N HA 0.391 5.131 4.740 -0.000 0.000 0.198 193 N C 0.110 175.573 175.510 -0.078 0.000 1.117 193 N CA 0.606 53.698 53.050 0.070 0.000 0.845 193 N CB 0.370 38.976 38.487 0.198 0.000 0.980 193 N HN 0.697 nan 8.380 nan 0.000 0.486 194 A N 1.272 124.054 122.820 -0.062 0.000 2.386 194 A HA 0.255 4.575 4.320 -0.000 0.000 0.248 194 A C 0.753 178.238 177.584 -0.164 0.000 1.082 194 A CA -0.584 51.344 52.037 -0.182 0.000 0.789 194 A CB 0.164 19.195 19.000 0.053 0.000 1.025 194 A HN 0.407 nan 8.150 nan 0.000 0.490 195 N N 1.486 120.074 118.700 -0.187 0.000 2.340 195 N HA 0.161 4.901 4.740 -0.000 0.000 0.236 195 N C -2.279 173.188 175.510 -0.072 0.000 1.296 195 N CA -1.162 51.821 53.050 -0.112 0.000 0.896 195 N CB -0.286 38.145 38.487 -0.094 0.000 1.127 195 N HN 0.178 nan 8.380 nan 0.000 0.442 196 P HA -0.135 nan 4.420 nan 0.000 0.214 196 P C 0.518 177.789 177.300 -0.048 0.000 1.163 196 P CA 1.510 64.584 63.100 -0.043 0.000 0.883 196 P CB 0.087 31.767 31.700 -0.033 0.000 0.788 197 D N -0.708 119.663 120.400 -0.047 0.000 2.106 197 D HA -0.165 4.475 4.640 -0.000 0.000 0.191 197 D C 2.102 178.356 176.300 -0.077 0.000 0.997 197 D CA 1.256 55.225 54.000 -0.052 0.000 0.834 197 D CB -1.080 39.695 40.800 -0.042 0.000 0.956 197 D HN 0.166 nan 8.370 nan 0.000 0.448 198 C N 0.920 120.161 119.300 -0.099 0.000 2.432 198 C HA -0.100 4.360 4.460 -0.000 0.000 0.277 198 C C 2.627 177.527 174.990 -0.151 0.000 1.249 198 C CA 0.310 59.223 59.018 -0.175 0.000 1.725 198 C CB -0.749 26.855 27.740 -0.226 0.000 2.028 198 C HN 0.380 nan 8.230 nan 0.000 0.477 199 K N 0.510 120.854 120.400 -0.094 0.000 2.113 199 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 199 K C 2.049 178.614 176.600 -0.059 0.000 1.047 199 K CA 2.131 58.380 56.287 -0.063 0.000 0.928 199 K CB -0.374 32.102 32.500 -0.041 0.000 0.716 199 K HN 0.632 nan 8.250 nan 0.000 0.446 200 T N 0.884 115.403 114.554 -0.059 0.000 2.770 200 T HA -0.067 4.282 4.350 -0.000 0.000 0.263 200 T C 1.854 176.520 174.700 -0.057 0.000 1.039 200 T CA 1.546 63.617 62.100 -0.048 0.000 1.142 200 T CB -0.379 68.464 68.868 -0.041 0.000 0.868 200 T HN 0.142 nan 8.240 nan 0.000 0.435 201 I N 0.734 121.257 120.570 -0.077 0.000 2.208 201 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 201 I C 2.442 178.505 176.117 -0.090 0.000 1.097 201 I CA 0.995 62.244 61.300 -0.086 0.000 1.363 201 I CB -0.333 37.598 38.000 -0.114 0.000 1.051 201 I HN 0.293 nan 8.210 nan 0.000 0.413 202 L N 0.142 121.299 121.223 -0.110 0.000 2.027 202 L HA -0.180 4.160 4.340 -0.000 0.000 0.206 202 L C 2.827 179.668 176.870 -0.048 0.000 1.074 202 L CA 1.115 55.899 54.840 -0.093 0.000 0.745 202 L CB -0.755 41.240 42.059 -0.107 0.000 0.898 202 L HN -0.007 nan 8.230 nan 0.000 0.433 203 K N 0.043 120.419 120.400 -0.039 0.000 2.218 203 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 203 K C 2.169 178.756 176.600 -0.022 0.000 1.046 203 K CA 1.110 57.383 56.287 -0.023 0.000 0.933 203 K CB -0.857 31.631 32.500 -0.020 0.000 0.728 203 K HN 0.537 nan 8.250 nan 0.000 0.454 204 A N 0.494 123.296 122.820 -0.030 0.000 1.929 204 A HA 0.059 4.379 4.320 -0.000 0.000 0.216 204 A C 2.133 179.704 177.584 -0.022 0.000 1.176 204 A CA 1.204 53.226 52.037 -0.025 0.000 0.628 204 A CB -0.409 18.572 19.000 -0.031 0.000 0.816 204 A HN 0.387 nan 8.150 nan 0.000 0.444 205 L N -0.704 120.504 121.223 -0.026 0.000 2.450 205 L HA 0.100 4.440 4.340 -0.000 0.000 0.224 205 L C 1.494 178.358 176.870 -0.009 0.000 1.149 205 L CA 0.492 55.321 54.840 -0.018 0.000 0.816 205 L CB -1.068 40.978 42.059 -0.021 0.000 0.932 205 L HN 0.658 nan 8.230 nan 0.000 0.449 206 G N -0.418 108.377 108.800 -0.008 0.000 2.796 206 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.226 206 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.226 206 G C -2.513 172.389 174.900 0.003 0.000 1.381 206 G CA -0.808 44.291 45.100 -0.002 0.000 0.867 206 G HN 0.105 nan 8.290 nan 0.000 0.552 207 P HA 0.481 nan 4.420 nan 0.000 0.274 207 P C 0.891 178.199 177.300 0.014 0.000 1.246 207 P CA 1.424 64.532 63.100 0.012 0.000 0.795 207 P CB 0.665 32.373 31.700 0.013 0.000 1.006 208 G N -0.479 108.332 108.800 0.019 0.000 2.176 208 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.252 208 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.252 208 G C 0.316 175.228 174.900 0.020 0.000 1.024 208 G CA -0.038 45.074 45.100 0.020 0.000 0.755 208 G HN 0.820 nan 8.290 nan 0.000 0.507 209 A N 0.487 123.321 122.820 0.022 0.000 2.363 209 A HA 0.781 5.101 4.320 -0.000 0.000 0.270 209 A C 0.964 178.568 177.584 0.033 0.000 1.121 209 A CA 0.794 52.845 52.037 0.023 0.000 0.800 209 A CB 0.392 19.404 19.000 0.019 0.000 1.052 209 A HN 1.802 nan 8.150 nan 0.000 0.493 210 T N 0.929 115.501 114.554 0.031 0.000 2.918 210 T HA 0.236 4.586 4.350 -0.000 0.000 0.302 210 T C 1.095 175.826 174.700 0.052 0.000 1.045 210 T CA -0.248 61.873 62.100 0.035 0.000 1.114 210 T CB 0.524 69.407 68.868 0.024 0.000 0.965 210 T HN 0.770 nan 8.240 nan 0.000 0.540 211 L N 1.366 122.624 121.223 0.058 0.000 2.129 211 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 211 L C 2.522 179.447 176.870 0.091 0.000 1.087 211 L CA 2.175 57.068 54.840 0.087 0.000 0.757 211 L CB -1.090 41.002 42.059 0.055 0.000 0.896 211 L HN 1.005 nan 8.230 nan 0.000 0.434 212 E N -0.602 119.631 120.200 0.055 0.000 2.051 212 E HA -0.263 4.087 4.350 -0.000 0.000 0.192 212 E C 1.985 178.619 176.600 0.056 0.000 0.991 212 E CA 1.479 57.910 56.400 0.051 0.000 0.799 212 E CB -0.111 29.606 29.700 0.029 0.000 0.748 212 E HN 0.681 nan 8.360 nan 0.000 0.449 213 E N 0.111 120.337 120.200 0.044 0.000 2.058 213 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 213 E C 2.225 178.844 176.600 0.030 0.000 0.997 213 E CA 1.743 58.161 56.400 0.030 0.000 0.801 213 E CB -0.091 29.621 29.700 0.019 0.000 0.746 213 E HN 0.368 nan 8.360 nan 0.000 0.450 214 M N -0.206 119.427 119.600 0.056 0.000 2.080 214 M HA -0.209 4.271 4.480 -0.000 0.000 0.260 214 M C 2.374 178.705 176.300 0.051 0.000 1.068 214 M CA 1.546 56.871 55.300 0.041 0.000 1.109 214 M CB -0.357 32.329 32.600 0.144 0.000 1.342 214 M HN 0.185 nan 8.290 nan 0.000 0.405 215 M N -0.883 118.841 119.600 0.207 0.000 2.254 215 M HA -0.098 4.382 4.480 -0.000 0.000 0.265 215 M C 2.029 178.413 176.300 0.139 0.000 1.066 215 M CA 1.320 56.800 55.300 0.300 0.000 1.123 215 M CB -0.643 32.118 32.600 0.269 0.000 1.388 215 M HN 0.275 nan 8.290 nan 0.000 0.425 216 T N 1.063 115.661 114.554 0.073 0.000 2.777 216 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 216 T C 1.965 176.667 174.700 0.004 0.000 1.040 216 T CA 1.500 63.623 62.100 0.038 0.000 1.141 216 T CB -0.273 68.611 68.868 0.025 0.000 0.868 216 T HN 0.483 nan 8.240 nan 0.000 0.444 217 A N 0.512 123.314 122.820 -0.029 0.000 1.902 217 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 217 A C 2.217 179.737 177.584 -0.107 0.000 1.181 217 A CA 1.314 53.308 52.037 -0.072 0.000 0.623 217 A CB -0.922 18.017 19.000 -0.101 0.000 0.818 217 A HN 0.627 nan 8.150 nan 0.000 0.443 218 C N -0.144 119.058 119.300 -0.164 0.000 2.525 218 C HA 0.339 4.799 4.460 -0.000 0.000 0.313 218 C C 1.054 176.031 174.990 -0.021 0.000 1.311 218 C CA -0.687 58.217 59.018 -0.190 0.000 1.725 218 C CB -2.101 25.307 27.740 -0.553 0.000 1.926 218 C HN 0.683 nan 8.230 nan 0.000 0.595 219 Q N 0.000 119.809 119.800 0.016 0.000 2.315 219 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 219 Q CA 0.000 55.836 55.803 0.055 0.000 1.022 219 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 219 Q HN 0.000 nan 8.270 nan 0.000 0.481