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_B DATA FIRST_RESID 1 DATA SEQUENCE PIVQNLQGQM VHQCISPRTL NAWVKVVEEK AFSPEVIPMF SALSCGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPXXXXX XXXGQMREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMYSPTSI DATA SEQUENCE LDIRQGPKEP FRDYVDRFYK TLRAEXXXXX XXNAATETLL 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 0.000 177.180 177.300 -0.199 0.000 1.155 1 P CA 0.000 62.998 63.100 -0.170 0.000 0.800 1 P CB 0.000 31.613 31.700 -0.145 0.000 0.726 2 I N 1.075 121.593 120.570 -0.086 0.000 2.355 2 I HA 0.522 4.692 4.170 0.001 0.000 0.288 2 I C 0.009 176.096 176.117 -0.050 0.000 0.999 2 I CA -0.924 60.349 61.300 -0.044 0.000 1.163 2 I CB 1.603 39.613 38.000 0.016 0.000 1.316 2 I HN 0.275 nan 8.210 nan 0.000 0.454 3 V N 2.869 122.751 119.914 -0.054 0.000 2.864 3 V HA 0.528 4.648 4.120 0.001 0.000 0.314 3 V C -0.408 175.668 176.094 -0.030 0.000 1.073 3 V CA -0.962 61.309 62.300 -0.048 0.000 0.956 3 V CB 1.729 33.516 31.823 -0.060 0.000 1.023 3 V HN 0.807 nan 8.190 nan 0.000 0.435 4 Q N 3.116 122.900 119.800 -0.027 0.000 2.296 4 Q HA 0.299 4.640 4.340 0.001 0.000 0.262 4 Q C 0.296 176.284 176.000 -0.022 0.000 0.981 4 Q CA -0.260 55.531 55.803 -0.020 0.000 0.905 4 Q CB 0.803 29.530 28.738 -0.018 0.000 1.186 4 Q HN 1.012 nan 8.270 nan 0.000 0.399 5 N N 3.623 122.313 118.700 -0.017 0.000 2.385 5 N HA 0.040 4.781 4.740 0.001 0.000 0.291 5 N C 0.448 175.949 175.510 -0.014 0.000 1.298 5 N CA -0.061 52.979 53.050 -0.017 0.000 0.955 5 N CB 0.071 38.550 38.487 -0.014 0.000 1.096 5 N HN 0.695 nan 8.380 nan 0.000 0.543 6 L N -1.543 119.673 121.223 -0.013 0.000 2.341 6 L HA 0.105 4.445 4.340 0.001 0.000 0.214 6 L C 1.681 178.546 176.870 -0.009 0.000 1.115 6 L CA 0.615 55.448 54.840 -0.011 0.000 0.820 6 L CB -0.298 41.755 42.059 -0.011 0.000 0.944 6 L HN 0.427 nan 8.230 nan 0.000 0.452 7 Q N 0.314 120.109 119.800 -0.008 0.000 2.415 7 Q HA 0.075 4.416 4.340 0.001 0.000 0.206 7 Q C 1.450 177.445 176.000 -0.007 0.000 0.946 7 Q CA 0.748 56.546 55.803 -0.007 0.000 0.951 7 Q CB 0.434 29.168 28.738 -0.006 0.000 1.026 7 Q HN 0.556 nan 8.270 nan 0.000 0.510 8 G N 0.828 109.623 108.800 -0.008 0.000 2.159 8 G HA2 -0.266 3.695 3.960 0.001 0.000 0.256 8 G HA3 -0.266 3.695 3.960 0.001 0.000 0.256 8 G C 0.087 174.982 174.900 -0.008 0.000 0.977 8 G CA 0.119 45.214 45.100 -0.008 0.000 0.652 8 G HN 0.314 nan 8.290 nan 0.000 0.531 9 Q N -0.099 119.697 119.800 -0.007 0.000 2.230 9 Q HA 0.727 5.067 4.340 0.001 0.000 0.248 9 Q C 0.676 176.673 176.000 -0.005 0.000 0.915 9 Q CA -0.197 55.603 55.803 -0.005 0.000 0.900 9 Q CB 0.707 29.443 28.738 -0.003 0.000 1.229 9 Q HN 0.257 nan 8.270 nan 0.000 0.439 10 M N 2.753 122.352 119.600 -0.001 0.000 2.146 10 M HA 0.422 4.902 4.480 0.001 0.000 0.357 10 M C -0.589 175.717 176.300 0.010 0.000 1.261 10 M CA -0.451 54.850 55.300 0.001 0.000 1.106 10 M CB 0.130 32.733 32.600 0.005 0.000 1.612 10 M HN 0.530 nan 8.290 nan 0.000 0.470 11 V N 0.408 120.328 119.914 0.010 0.000 3.147 11 V HA 0.537 4.657 4.120 0.001 0.000 0.306 11 V C -0.525 175.594 176.094 0.042 0.000 1.209 11 V CA -1.023 61.294 62.300 0.029 0.000 1.023 11 V CB 2.195 34.030 31.823 0.020 0.000 1.059 11 V HN 0.878 nan 8.190 nan 0.000 0.435 12 H N 2.028 121.091 119.070 -0.012 0.000 2.652 12 H HA 0.560 5.117 4.556 0.001 0.000 0.349 12 H C -0.797 174.523 175.328 -0.013 0.000 1.099 12 H CA 0.364 56.404 56.048 -0.013 0.000 1.417 12 H CB 1.635 31.390 29.762 -0.012 0.000 1.457 12 H HN 0.915 nan 8.280 nan 0.000 0.568 13 Q N 3.706 123.115 119.800 -0.653 0.000 2.345 13 Q HA 0.301 4.641 4.340 0.001 0.000 0.275 13 Q C -1.237 174.478 176.000 -0.474 0.000 1.063 13 Q CA -0.757 54.827 55.803 -0.364 0.000 0.819 13 Q CB 1.706 30.321 28.738 -0.205 0.000 1.356 13 Q HN 0.692 nan 8.270 nan 0.000 0.418 14 C N 3.356 122.550 119.300 -0.178 0.000 2.642 14 C HA 0.199 4.659 4.460 0.001 0.000 0.420 14 C C 1.005 175.941 174.990 -0.089 0.000 1.349 14 C CA -0.339 58.635 59.018 -0.073 0.000 1.821 14 C CB -0.842 26.902 27.740 0.008 0.000 2.637 14 C HN 0.834 nan 8.230 nan 0.000 0.605 15 I N 3.935 124.471 120.570 -0.056 0.000 2.710 15 I HA 0.083 4.254 4.170 0.001 0.000 0.286 15 I C 0.871 176.976 176.117 -0.021 0.000 1.181 15 I CA 0.552 61.825 61.300 -0.045 0.000 1.430 15 I CB 0.676 38.666 38.000 -0.018 0.000 1.367 15 I HN 0.892 nan 8.210 nan 0.000 0.577 16 S N 6.964 122.649 115.700 -0.024 0.000 2.610 16 S HA 0.431 4.902 4.470 0.001 0.000 0.273 16 S C -1.778 172.826 174.600 0.007 0.000 1.274 16 S CA -1.130 57.064 58.200 -0.010 0.000 1.023 16 S CB 1.445 64.635 63.200 -0.017 0.000 0.962 16 S HN 0.505 nan 8.310 nan 0.000 0.523 17 P HA -0.119 nan 4.420 nan 0.000 0.216 17 P C 1.715 179.029 177.300 0.023 0.000 1.150 17 P CA 1.050 64.162 63.100 0.020 0.000 0.843 17 P CB 0.074 31.783 31.700 0.015 0.000 0.787 18 R N -0.846 119.664 120.500 0.015 0.000 2.080 18 R HA -0.087 4.254 4.340 0.001 0.000 0.236 18 R C 2.245 178.563 176.300 0.030 0.000 1.137 18 R CA 1.873 57.984 56.100 0.017 0.000 0.943 18 R CB -1.715 28.589 30.300 0.007 0.000 0.846 18 R HN 0.222 nan 8.270 nan 0.000 0.431 19 T N 2.227 116.795 114.554 0.024 0.000 2.652 19 T HA -0.121 4.229 4.350 0.001 0.000 0.267 19 T C 2.082 176.835 174.700 0.088 0.000 1.039 19 T CA 1.284 63.405 62.100 0.035 0.000 1.153 19 T CB -0.311 68.554 68.868 -0.005 0.000 0.863 19 T HN 0.127 nan 8.240 nan 0.000 0.428 20 L N 1.009 122.280 121.223 0.081 0.000 1.990 20 L HA -0.215 4.125 4.340 0.001 0.000 0.213 20 L C 2.609 179.560 176.870 0.135 0.000 1.072 20 L CA 1.671 56.584 54.840 0.122 0.000 0.755 20 L CB -0.603 41.506 42.059 0.084 0.000 0.889 20 L HN 0.287 nan 8.230 nan 0.000 0.432 21 N N -0.283 118.466 118.700 0.082 0.000 2.120 21 N HA -0.165 4.575 4.740 0.001 0.000 0.188 21 N C 1.767 177.312 175.510 0.057 0.000 1.024 21 N CA 1.453 54.537 53.050 0.056 0.000 0.852 21 N CB -0.101 38.405 38.487 0.032 0.000 1.003 21 N HN 0.307 nan 8.380 nan 0.000 0.424 22 A N 0.543 123.411 122.820 0.080 0.000 1.883 22 A HA -0.202 4.119 4.320 0.001 0.000 0.217 22 A C 2.180 179.841 177.584 0.128 0.000 1.186 22 A CA 1.539 53.627 52.037 0.084 0.000 0.624 22 A CB -1.497 17.557 19.000 0.091 0.000 0.822 22 A HN 0.733 nan 8.150 nan 0.000 0.444 23 W N 0.599 121.902 121.300 0.006 0.000 2.354 23 W HA -0.173 4.488 4.660 0.001 0.000 0.315 23 W C 1.819 178.346 176.519 0.014 0.000 1.206 23 W CA 1.992 59.352 57.345 0.024 0.000 1.290 23 W CB -0.358 29.134 29.460 0.053 0.000 1.152 23 W HN 0.190 nan 8.180 nan 0.000 0.489 24 V N 2.140 121.948 119.914 -0.177 0.000 2.324 24 V HA -0.351 3.769 4.120 0.001 0.000 0.250 24 V C 2.616 178.543 176.094 -0.278 0.000 1.060 24 V CA 2.226 64.356 62.300 -0.284 0.000 1.042 24 V CB -0.829 30.950 31.823 -0.074 0.000 0.650 24 V HN 0.061 nan 8.190 nan 0.000 0.450 25 K N -0.378 119.923 120.400 -0.164 0.000 2.057 25 K HA -0.066 4.254 4.320 0.001 0.000 0.207 25 K C 2.109 178.596 176.600 -0.188 0.000 1.049 25 K CA 1.018 57.224 56.287 -0.135 0.000 0.931 25 K CB -0.931 31.528 32.500 -0.068 0.000 0.714 25 K HN 0.390 nan 8.250 nan 0.000 0.440 26 V N 1.259 121.038 119.914 -0.225 0.000 2.332 26 V HA -0.214 3.907 4.120 0.001 0.000 0.248 26 V C 2.444 178.305 176.094 -0.389 0.000 1.055 26 V CA 1.442 63.597 62.300 -0.242 0.000 1.038 26 V CB -0.287 31.436 31.823 -0.166 0.000 0.651 26 V HN -0.020 nan 8.190 nan 0.000 0.450 27 V N -0.499 119.041 119.914 -0.625 0.000 2.358 27 V HA -0.235 3.885 4.120 0.001 0.000 0.246 27 V C 2.327 178.194 176.094 -0.378 0.000 1.047 27 V CA 1.954 63.847 62.300 -0.677 0.000 1.035 27 V CB -0.636 30.683 31.823 -0.842 0.000 0.658 27 V HN 0.612 nan 8.190 nan 0.000 0.452 28 E N -0.009 120.042 120.200 -0.249 0.000 2.077 28 E HA -0.248 4.103 4.350 0.001 0.000 0.193 28 E C 2.223 178.767 176.600 -0.093 0.000 0.989 28 E CA 1.618 57.951 56.400 -0.112 0.000 0.800 28 E CB -0.071 29.573 29.700 -0.094 0.000 0.746 28 E HN 0.691 nan 8.360 nan 0.000 0.452 29 E N -0.161 119.964 120.200 -0.124 0.000 2.140 29 E HA -0.020 4.331 4.350 0.001 0.000 0.191 29 E C 1.438 177.986 176.600 -0.087 0.000 0.973 29 E CA 0.583 56.931 56.400 -0.086 0.000 0.829 29 E CB 0.379 30.034 29.700 -0.074 0.000 0.781 29 E HN -0.051 nan 8.360 nan 0.000 0.466 30 K N -0.516 119.800 120.400 -0.140 0.000 2.402 30 K HA 0.333 4.653 4.320 0.001 0.000 0.204 30 K C 0.753 177.244 176.600 -0.181 0.000 1.056 30 K CA 0.527 56.740 56.287 -0.124 0.000 1.069 30 K CB 1.355 33.789 32.500 -0.110 0.000 0.888 30 K HN 0.088 nan 8.250 nan 0.000 0.546 31 A N 1.688 124.326 122.820 -0.304 0.000 5.236 31 A HA -0.302 4.018 4.320 0.001 0.000 0.326 31 A C 0.385 177.495 177.584 -0.790 0.000 1.825 31 A CA 1.838 53.560 52.037 -0.524 0.000 0.710 31 A CB -1.656 17.284 19.000 -0.101 0.000 1.383 31 A HN 0.250 nan 8.150 nan 0.000 0.386 32 F N 1.002 120.884 119.950 -0.114 0.000 2.855 32 F HA 0.493 5.020 4.527 0.001 0.000 0.317 32 F C 1.211 176.987 175.800 -0.040 0.000 1.169 32 F CA 0.411 58.340 58.000 -0.118 0.000 1.299 32 F CB 0.645 39.510 39.000 -0.224 0.000 0.962 32 F HN 0.464 nan 8.300 nan 0.000 0.506 33 S N 1.796 117.539 115.700 0.071 0.000 2.558 33 S HA 0.010 4.480 4.470 0.001 0.000 0.287 33 S C -1.154 173.484 174.600 0.063 0.000 1.321 33 S CA -0.828 57.408 58.200 0.060 0.000 1.048 33 S CB 0.866 64.080 63.200 0.023 0.000 0.844 33 S HN 0.041 nan 8.310 nan 0.000 0.512 34 P HA -0.148 nan 4.420 nan 0.000 0.217 34 P C 1.304 178.641 177.300 0.060 0.000 1.148 34 P CA 1.014 64.148 63.100 0.058 0.000 0.828 34 P CB -0.044 31.682 31.700 0.044 0.000 0.783 35 E N -0.145 120.085 120.200 0.050 0.000 2.418 35 E HA -0.068 4.282 4.350 0.001 0.000 0.197 35 E C 1.611 178.255 176.600 0.074 0.000 1.026 35 E CA 0.751 57.182 56.400 0.052 0.000 0.862 35 E CB -1.097 28.624 29.700 0.035 0.000 0.799 35 E HN 0.095 nan 8.360 nan 0.000 0.518 36 V N 1.489 121.451 119.914 0.079 0.000 2.626 36 V HA -0.206 3.914 4.120 0.001 0.000 0.252 36 V C 2.366 178.601 176.094 0.234 0.000 1.067 36 V CA 1.281 63.657 62.300 0.126 0.000 1.081 36 V CB -0.435 31.412 31.823 0.040 0.000 0.686 36 V HN 0.246 nan 8.190 nan 0.000 0.468 37 I N -0.040 120.636 120.570 0.176 0.000 2.233 37 I HA -0.103 4.067 4.170 0.001 0.000 0.243 37 I C -0.134 176.093 176.117 0.182 0.000 1.093 37 I CA 1.326 62.739 61.300 0.188 0.000 1.380 37 I CB -1.399 36.671 38.000 0.117 0.000 1.067 37 I HN 0.344 nan 8.210 nan 0.000 0.413 38 P HA -0.206 nan 4.420 nan 0.000 0.217 38 P C 1.712 179.061 177.300 0.082 0.000 1.148 38 P CA 1.468 64.616 63.100 0.080 0.000 0.828 38 P CB -0.015 31.719 31.700 0.057 0.000 0.783 39 M N -1.782 117.897 119.600 0.132 0.000 2.200 39 M HA -0.057 4.423 4.480 0.001 0.000 0.265 39 M C 1.855 178.246 176.300 0.150 0.000 1.066 39 M CA 1.590 56.976 55.300 0.143 0.000 1.127 39 M CB -1.222 31.490 32.600 0.187 0.000 1.379 39 M HN -0.178 nan 8.290 nan 0.000 0.420 40 F N -0.325 119.660 119.950 0.058 0.000 2.102 40 F HA -0.150 4.377 4.527 0.001 0.000 0.298 40 F C 2.535 178.200 175.800 -0.226 0.000 1.105 40 F CA 1.992 59.858 58.000 -0.223 0.000 1.239 40 F CB -1.107 37.698 39.000 -0.324 0.000 0.991 40 F HN 0.260 nan 8.300 nan 0.000 0.474 41 S N -0.010 115.597 115.700 -0.155 0.000 2.374 41 S HA -0.224 4.247 4.470 0.001 0.000 0.227 41 S C 2.219 176.652 174.600 -0.280 0.000 1.037 41 S CA 1.454 59.504 58.200 -0.250 0.000 1.024 41 S CB -0.840 62.331 63.200 -0.048 0.000 0.861 41 S HN 0.562 nan 8.310 nan 0.000 0.456 42 A N 0.911 123.626 122.820 -0.175 0.000 1.930 42 A HA 0.227 4.548 4.320 0.001 0.000 0.215 42 A C 2.139 179.618 177.584 -0.175 0.000 1.176 42 A CA 0.924 52.879 52.037 -0.137 0.000 0.632 42 A CB -0.617 18.345 19.000 -0.063 0.000 0.819 42 A HN 0.556 nan 8.150 nan 0.000 0.445 43 L N 0.677 121.778 121.223 -0.204 0.000 2.275 43 L HA -0.105 4.236 4.340 0.001 0.000 0.215 43 L C 2.044 178.717 176.870 -0.327 0.000 1.119 43 L CA 1.348 56.066 54.840 -0.205 0.000 0.790 43 L CB -0.248 41.735 42.059 -0.127 0.000 0.919 43 L HN 0.544 nan 8.230 nan 0.000 0.443 44 S N -1.823 113.566 115.700 -0.517 0.000 2.618 44 S HA 0.037 4.507 4.470 0.001 0.000 0.242 44 S C 0.509 174.904 174.600 -0.341 0.000 0.972 44 S CA -0.808 57.076 58.200 -0.528 0.000 1.004 44 S CB -0.787 61.871 63.200 -0.904 0.000 0.778 44 S HN 0.359 nan 8.310 nan 0.000 0.459 45 C N 2.292 121.443 119.300 -0.248 0.000 2.638 45 C HA 0.543 5.003 4.460 0.001 0.000 0.410 45 C C 1.854 176.759 174.990 -0.142 0.000 1.404 45 C CA 1.063 59.977 59.018 -0.172 0.000 1.651 45 C CB -1.561 26.101 27.740 -0.130 0.000 2.495 45 C HN 1.338 nan 8.230 nan 0.000 0.606 46 G N 4.450 113.177 108.800 -0.122 0.000 2.143 46 G HA2 0.040 4.001 3.960 0.001 0.000 0.249 46 G HA3 0.040 4.001 3.960 0.001 0.000 0.249 46 G C 0.274 175.118 174.900 -0.093 0.000 0.981 46 G CA 0.305 45.348 45.100 -0.094 0.000 0.665 46 G HN 1.882 nan 8.290 nan 0.000 0.528 47 A N 0.501 123.248 122.820 -0.122 0.000 2.425 47 A HA 0.710 5.030 4.320 0.001 0.000 0.249 47 A C 1.090 178.647 177.584 -0.044 0.000 1.084 47 A CA 1.048 53.022 52.037 -0.104 0.000 0.781 47 A CB 0.239 19.139 19.000 -0.168 0.000 1.019 47 A HN 1.779 nan 8.150 nan 0.000 0.490 48 T N 0.277 114.836 114.554 0.009 0.000 2.849 48 T HA 0.397 4.748 4.350 0.001 0.000 0.284 48 T C -1.972 172.770 174.700 0.071 0.000 1.004 48 T CA -1.310 60.823 62.100 0.055 0.000 1.021 48 T CB 0.647 69.579 68.868 0.107 0.000 1.013 48 T HN 0.316 nan 8.240 nan 0.000 0.527 49 P HA -0.123 nan 4.420 nan 0.000 0.218 49 P C 1.765 179.177 177.300 0.188 0.000 1.148 49 P CA 1.016 64.248 63.100 0.219 0.000 0.822 49 P CB 0.016 31.756 31.700 0.067 0.000 0.784 50 Q N 0.071 119.939 119.800 0.113 0.000 2.030 50 Q HA -0.229 4.112 4.340 0.001 0.000 0.204 50 Q C 1.538 177.594 176.000 0.093 0.000 0.986 50 Q CA 1.964 57.825 55.803 0.098 0.000 0.843 50 Q CB -0.554 28.228 28.738 0.074 0.000 0.904 50 Q HN 0.149 nan 8.270 nan 0.000 0.420 51 D N 0.508 120.953 120.400 0.074 0.000 2.123 51 D HA -0.179 4.462 4.640 0.001 0.000 0.196 51 D C 2.079 178.380 176.300 0.002 0.000 0.992 51 D CA 1.129 55.147 54.000 0.030 0.000 0.833 51 D CB -0.279 40.516 40.800 -0.009 0.000 0.954 51 D HN 0.334 nan 8.370 nan 0.000 0.455 52 L N 0.830 122.055 121.223 0.004 0.000 2.046 52 L HA -0.174 4.166 4.340 0.001 0.000 0.208 52 L C 2.132 179.028 176.870 0.043 0.000 1.077 52 L CA 0.928 55.751 54.840 -0.028 0.000 0.747 52 L CB -0.449 41.533 42.059 -0.127 0.000 0.896 52 L HN -0.006 nan 8.230 nan 0.000 0.432 53 N N -0.656 118.121 118.700 0.129 0.000 2.166 53 N HA -0.135 4.606 4.740 0.001 0.000 0.186 53 N C 1.840 177.419 175.510 0.115 0.000 1.019 53 N CA 1.706 54.844 53.050 0.146 0.000 0.856 53 N CB -0.428 38.162 38.487 0.172 0.000 0.993 53 N HN 0.298 nan 8.380 nan 0.000 0.426 54 T N 1.772 116.383 114.554 0.095 0.000 2.652 54 T HA -0.072 4.279 4.350 0.001 0.000 0.267 54 T C 2.116 176.891 174.700 0.125 0.000 1.039 54 T CA 1.150 63.307 62.100 0.095 0.000 1.153 54 T CB -0.133 68.780 68.868 0.074 0.000 0.863 54 T HN 0.207 nan 8.240 nan 0.000 0.428 55 M N 0.432 120.089 119.600 0.095 0.000 2.108 55 M HA -0.030 4.450 4.480 0.001 0.000 0.261 55 M C 2.252 178.743 176.300 0.318 0.000 1.066 55 M CA 1.586 56.965 55.300 0.131 0.000 1.107 55 M CB -0.606 31.880 32.600 -0.190 0.000 1.356 55 M HN 0.187 nan 8.290 nan 0.000 0.406 56 L N -0.097 121.253 121.223 0.211 0.000 2.027 56 L HA -0.210 4.130 4.340 0.001 0.000 0.206 56 L C 1.985 178.990 176.870 0.225 0.000 1.074 56 L CA 0.993 55.975 54.840 0.237 0.000 0.745 56 L CB -0.907 41.225 42.059 0.121 0.000 0.898 56 L HN 0.362 nan 8.230 nan 0.000 0.433 57 N N -0.444 118.360 118.700 0.173 0.000 2.459 57 N HA -0.101 4.639 4.740 0.001 0.000 0.181 57 N C 1.765 177.357 175.510 0.136 0.000 1.046 57 N CA 1.557 54.690 53.050 0.139 0.000 0.904 57 N CB -0.341 38.213 38.487 0.112 0.000 0.964 57 N HN 0.437 nan 8.380 nan 0.000 0.444 58 T N -2.251 112.405 114.554 0.170 0.000 3.118 58 T HA 0.098 4.448 4.350 0.001 0.000 0.260 58 T C 0.899 175.669 174.700 0.116 0.000 1.139 58 T CA -0.070 62.115 62.100 0.141 0.000 1.085 58 T CB -0.260 68.706 68.868 0.165 0.000 0.934 58 T HN -0.212 nan 8.240 nan 0.000 0.518 59 V N 2.052 122.051 119.914 0.141 0.000 2.521 59 V HA 0.472 4.592 4.120 0.001 0.000 0.286 59 V C 1.695 177.838 176.094 0.081 0.000 1.034 59 V CA 0.267 62.619 62.300 0.087 0.000 1.045 59 V CB 0.858 32.753 31.823 0.119 0.000 0.974 59 V HN 0.523 nan 8.190 nan 0.000 0.480 60 G N 3.530 112.360 108.800 0.050 0.000 2.486 60 G HA2 0.263 4.223 3.960 0.001 0.000 0.210 60 G HA3 0.263 4.223 3.960 0.001 0.000 0.210 60 G C 0.813 175.731 174.900 0.030 0.000 1.168 60 G CA 0.614 45.736 45.100 0.036 0.000 0.820 60 G HN 0.886 nan 8.290 nan 0.000 0.544 61 G N -1.476 107.332 108.800 0.013 0.000 2.531 61 G HA2 0.374 4.335 3.960 0.001 0.000 0.253 61 G HA3 0.374 4.335 3.960 0.001 0.000 0.253 61 G C 0.289 175.221 174.900 0.053 0.000 1.439 61 G CA 0.021 45.080 45.100 -0.068 0.000 1.056 61 G HN 0.447 nan 8.290 nan 0.000 0.555 62 H N -0.866 118.274 119.070 0.117 0.000 2.690 62 H HA -0.127 4.429 4.556 0.001 0.000 0.309 62 H C 1.656 177.085 175.328 0.168 0.000 1.138 62 H CA 0.933 57.109 56.048 0.214 0.000 1.142 62 H CB -0.907 29.066 29.762 0.351 0.000 1.410 62 H HN 0.405 nan 8.280 nan 0.000 0.409 63 Q N -0.169 119.728 119.800 0.162 0.000 2.226 63 Q HA 0.026 4.366 4.340 0.001 0.000 0.204 63 Q C 2.499 178.566 176.000 0.112 0.000 0.975 63 Q CA 1.215 57.091 55.803 0.122 0.000 0.866 63 Q CB -0.105 28.678 28.738 0.074 0.000 0.915 63 Q HN 0.684 nan 8.270 nan 0.000 0.440 64 A N 1.190 124.086 122.820 0.127 0.000 1.865 64 A HA -0.149 4.172 4.320 0.001 0.000 0.217 64 A C 2.348 179.986 177.584 0.089 0.000 1.191 64 A CA 2.160 54.264 52.037 0.111 0.000 0.623 64 A CB -0.827 18.256 19.000 0.137 0.000 0.826 64 A HN 0.372 nan 8.150 nan 0.000 0.444 65 A N -1.050 121.835 122.820 0.108 0.000 1.883 65 A HA -0.158 4.163 4.320 0.001 0.000 0.217 65 A C 2.163 179.712 177.584 -0.058 0.000 1.186 65 A CA 2.184 54.154 52.037 -0.111 0.000 0.624 65 A CB -0.523 18.243 19.000 -0.390 0.000 0.822 65 A HN 0.424 nan 8.150 nan 0.000 0.444 66 M N -1.049 118.589 119.600 0.062 0.000 2.149 66 M HA -0.156 4.325 4.480 0.001 0.000 0.261 66 M C 2.188 178.512 176.300 0.041 0.000 1.064 66 M CA 1.791 57.134 55.300 0.071 0.000 1.102 66 M CB -1.264 31.408 32.600 0.119 0.000 1.369 66 M HN 0.564 nan 8.290 nan 0.000 0.408 67 Q N 0.027 119.851 119.800 0.039 0.000 2.083 67 Q HA 0.014 4.355 4.340 0.001 0.000 0.198 67 Q C 2.032 178.036 176.000 0.007 0.000 0.969 67 Q CA 1.533 57.353 55.803 0.029 0.000 0.838 67 Q CB -0.196 28.562 28.738 0.033 0.000 0.900 67 Q HN 0.473 nan 8.270 nan 0.000 0.436 68 M N -0.772 118.819 119.600 -0.015 0.000 2.117 68 M HA -0.175 4.306 4.480 0.001 0.000 0.262 68 M C 1.809 178.081 176.300 -0.046 0.000 1.065 68 M CA 1.042 56.319 55.300 -0.038 0.000 1.114 68 M CB -0.284 32.272 32.600 -0.072 0.000 1.361 68 M HN 0.299 nan 8.290 nan 0.000 0.408 69 L N 0.625 121.815 121.223 -0.055 0.000 2.042 69 L HA -0.210 4.130 4.340 0.001 0.000 0.210 69 L C 2.170 179.045 176.870 0.008 0.000 1.076 69 L CA 1.948 56.763 54.840 -0.041 0.000 0.749 69 L CB -0.581 41.450 42.059 -0.046 0.000 0.893 69 L HN 0.163 nan 8.230 nan 0.000 0.432 70 K N -0.620 119.795 120.400 0.024 0.000 2.063 70 K HA -0.207 4.114 4.320 0.001 0.000 0.208 70 K C 1.988 178.604 176.600 0.026 0.000 1.048 70 K CA 1.904 58.219 56.287 0.045 0.000 0.928 70 K CB -0.138 32.389 32.500 0.045 0.000 0.713 70 K HN 0.483 nan 8.250 nan 0.000 0.442 71 E N -0.234 119.969 120.200 0.005 0.000 2.051 71 E HA -0.151 4.199 4.350 0.001 0.000 0.192 71 E C 2.022 178.606 176.600 -0.027 0.000 0.991 71 E CA 1.556 57.950 56.400 -0.011 0.000 0.799 71 E CB -0.055 29.635 29.700 -0.015 0.000 0.748 71 E HN 0.254 nan 8.360 nan 0.000 0.449 72 T N 1.376 115.914 114.554 -0.027 0.000 2.684 72 T HA -0.157 4.194 4.350 0.001 0.000 0.267 72 T C 1.959 176.627 174.700 -0.053 0.000 1.036 72 T CA 1.019 63.093 62.100 -0.043 0.000 1.148 72 T CB -0.224 68.624 68.868 -0.034 0.000 0.863 72 T HN 0.113 nan 8.240 nan 0.000 0.436 73 I N 1.456 122.036 120.570 0.017 0.000 2.208 73 I HA -0.212 3.958 4.170 0.001 0.000 0.245 73 I C 2.406 178.485 176.117 -0.063 0.000 1.097 73 I CA 0.958 62.304 61.300 0.077 0.000 1.363 73 I CB -0.371 37.776 38.000 0.246 0.000 1.051 73 I HN 0.179 nan 8.210 nan 0.000 0.413 74 N N 0.841 119.514 118.700 -0.044 0.000 2.084 74 N HA -0.178 4.562 4.740 0.001 0.000 0.190 74 N C 1.709 177.139 175.510 -0.134 0.000 1.030 74 N CA 1.295 54.302 53.050 -0.071 0.000 0.849 74 N CB -0.334 38.134 38.487 -0.031 0.000 1.012 74 N HN 0.416 nan 8.380 nan 0.000 0.423 75 E N 0.783 120.903 120.200 -0.133 0.000 2.049 75 E HA -0.187 4.163 4.350 0.001 0.000 0.198 75 E C 1.657 178.098 176.600 -0.264 0.000 1.007 75 E CA 1.071 57.380 56.400 -0.153 0.000 0.809 75 E CB -0.034 29.593 29.700 -0.121 0.000 0.749 75 E HN 0.322 nan 8.360 nan 0.000 0.450 76 E N 0.238 120.172 120.200 -0.443 0.000 2.110 76 E HA -0.178 4.173 4.350 0.001 0.000 0.193 76 E C 2.007 178.008 176.600 -0.998 0.000 0.988 76 E CA 1.046 56.936 56.400 -0.850 0.000 0.804 76 E CB -0.260 28.550 29.700 -1.483 0.000 0.745 76 E HN 0.286 nan 8.360 nan 0.000 0.458 77 A N 1.447 123.787 122.820 -0.800 0.000 1.898 77 A HA -0.034 4.287 4.320 0.001 0.000 0.216 77 A C 2.432 179.968 177.584 -0.081 0.000 1.181 77 A CA 1.918 53.712 52.037 -0.406 0.000 0.620 77 A CB -0.540 18.365 19.000 -0.158 0.000 0.819 77 A HN 0.267 nan 8.150 nan 0.000 0.442 78 A N 0.097 122.856 122.820 -0.101 0.000 1.877 78 A HA -0.178 4.143 4.320 0.001 0.000 0.216 78 A C 1.895 179.476 177.584 -0.005 0.000 1.186 78 A CA 1.613 53.633 52.037 -0.029 0.000 0.620 78 A CB -0.586 18.385 19.000 -0.048 0.000 0.822 78 A HN 0.636 nan 8.150 nan 0.000 0.443 79 E N -1.179 118.990 120.200 -0.051 0.000 2.153 79 E HA -0.200 4.150 4.350 0.001 0.000 0.194 79 E C 1.846 178.492 176.600 0.076 0.000 0.988 79 E CA 0.985 57.373 56.400 -0.020 0.000 0.811 79 E CB -0.269 29.394 29.700 -0.061 0.000 0.746 79 E HN 0.906 nan 8.360 nan 0.000 0.466 80 W N 2.523 123.797 121.300 -0.042 0.000 2.381 80 W HA -0.166 4.495 4.660 0.001 0.000 0.301 80 W C 0.979 177.618 176.519 0.200 0.000 1.205 80 W CA 1.335 58.768 57.345 0.147 0.000 1.285 80 W CB -0.097 29.491 29.460 0.214 0.000 1.133 80 W HN 0.017 nan 8.180 nan 0.000 0.521 81 D N 0.180 120.752 120.400 0.287 0.000 2.117 81 D HA -0.157 4.483 4.640 0.001 0.000 0.197 81 D C 2.266 178.583 176.300 0.028 0.000 0.987 81 D CA 1.510 55.613 54.000 0.171 0.000 0.829 81 D CB -0.321 40.571 40.800 0.155 0.000 0.961 81 D HN 0.268 nan 8.370 nan 0.000 0.460 82 R N 0.143 120.641 120.500 -0.003 0.000 2.096 82 R HA -0.008 4.332 4.340 0.001 0.000 0.235 82 R C 2.132 178.347 176.300 -0.141 0.000 1.127 82 R CA 0.615 56.682 56.100 -0.056 0.000 0.968 82 R CB -0.265 30.006 30.300 -0.047 0.000 0.861 82 R HN 0.233 nan 8.270 nan 0.000 0.440 83 L N 0.073 121.158 121.223 -0.230 0.000 2.599 83 L HA 0.024 4.364 4.340 0.001 0.000 0.230 83 L C -0.244 176.105 176.870 -0.869 0.000 1.141 83 L CA 0.435 54.983 54.840 -0.486 0.000 0.877 83 L CB -0.132 41.607 42.059 -0.533 0.000 1.009 83 L HN 0.232 nan 8.230 nan 0.000 0.447 84 H N -1.678 117.204 119.070 -0.312 0.000 2.750 84 H HA 0.277 4.834 4.556 0.001 0.000 0.261 84 H C -2.499 172.747 175.328 -0.136 0.000 1.387 84 H CA -1.170 54.707 56.048 -0.285 0.000 1.557 84 H CB 0.664 30.135 29.762 -0.486 0.000 1.756 84 H HN -0.050 nan 8.280 nan 0.000 0.580 95 Q N 0.734 120.557 119.800 0.038 0.000 2.230 95 Q HA 0.693 5.033 4.340 0.001 0.000 0.253 95 Q C 0.417 176.440 176.000 0.038 0.000 0.919 95 Q CA -0.965 54.867 55.803 0.048 0.000 0.908 95 Q CB 1.456 30.222 28.738 0.047 0.000 1.245 95 Q HN 0.378 nan 8.270 nan 0.000 0.437 96 M N 3.494 123.113 119.600 0.032 0.000 2.228 96 M HA 0.177 4.657 4.480 0.001 0.000 0.351 96 M C -0.280 176.042 176.300 0.036 0.000 1.233 96 M CA -0.112 55.180 55.300 -0.014 0.000 1.129 96 M CB 0.670 33.173 32.600 -0.161 0.000 1.604 96 M HN 0.775 nan 8.290 nan 0.000 0.457 97 R N 4.127 124.661 120.500 0.056 0.000 2.401 97 R HA 0.127 4.468 4.340 0.001 0.000 0.299 97 R C -0.813 175.672 176.300 0.307 0.000 1.064 97 R CA 0.010 56.192 56.100 0.138 0.000 1.000 97 R CB 0.506 30.875 30.300 0.115 0.000 0.973 97 R HN 0.750 nan 8.270 nan 0.000 0.438 98 E N 5.073 125.415 120.200 0.237 0.000 2.319 98 E HA 0.240 4.590 4.350 0.001 0.000 0.268 98 E C -2.250 174.432 176.600 0.137 0.000 1.050 98 E CA -2.074 54.443 56.400 0.195 0.000 0.878 98 E CB 1.017 30.772 29.700 0.091 0.000 1.066 98 E HN 0.501 nan 8.360 nan 0.000 0.406 99 P HA 0.079 nan 4.420 nan 0.000 0.271 99 P C -0.632 176.617 177.300 -0.084 0.000 1.220 99 P CA -0.218 62.573 63.100 -0.515 0.000 0.768 99 P CB 0.549 31.483 31.700 -1.277 0.000 0.848 100 R N 1.918 122.419 120.500 0.002 0.000 2.738 100 R HA 0.202 4.542 4.340 0.001 0.000 0.275 100 R C 2.070 178.357 176.300 -0.022 0.000 1.121 100 R CA 0.050 56.212 56.100 0.102 0.000 1.207 100 R CB -0.955 29.401 30.300 0.093 0.000 1.141 100 R HN 0.608 nan 8.270 nan 0.000 0.571 101 G N -0.018 108.855 108.800 0.121 0.000 2.440 101 G HA2 -0.295 3.666 3.960 0.001 0.000 0.218 101 G HA3 -0.295 3.666 3.960 0.001 0.000 0.218 101 G C 1.263 176.149 174.900 -0.023 0.000 1.154 101 G CA 1.263 46.392 45.100 0.047 0.000 0.767 101 G HN 0.612 nan 8.290 nan 0.000 0.552 102 S N 0.345 116.035 115.700 -0.017 0.000 2.481 102 S HA -0.047 4.423 4.470 0.001 0.000 0.231 102 S C 1.665 176.210 174.600 -0.091 0.000 0.996 102 S CA 1.426 59.601 58.200 -0.042 0.000 0.942 102 S CB -0.092 63.106 63.200 -0.003 0.000 0.768 102 S HN 0.311 nan 8.310 nan 0.000 0.520 103 D N 1.916 122.251 120.400 -0.108 0.000 2.123 103 D HA 0.078 4.718 4.640 0.001 0.000 0.200 103 D C 1.881 178.014 176.300 -0.277 0.000 0.976 103 D CA 1.011 54.955 54.000 -0.094 0.000 0.831 103 D CB -0.280 40.476 40.800 -0.073 0.000 0.974 103 D HN 0.441 nan 8.370 nan 0.000 0.469 104 I N 1.245 121.512 120.570 -0.505 0.000 2.361 104 I HA -0.199 3.971 4.170 0.001 0.000 0.251 104 I C 2.174 177.811 176.117 -0.800 0.000 1.133 104 I CA 0.801 61.686 61.300 -0.692 0.000 1.413 104 I CB -0.069 37.330 38.000 -1.001 0.000 1.073 104 I HN -0.101 nan 8.210 nan 0.000 0.424 105 A N 0.162 122.530 122.820 -0.754 0.000 2.238 105 A HA 0.292 4.613 4.320 0.001 0.000 0.208 105 A C 1.891 179.119 177.584 -0.594 0.000 1.177 105 A CA 0.733 52.054 52.037 -1.193 0.000 0.804 105 A CB -0.668 18.018 19.000 -0.524 0.000 0.823 105 A HN 0.559 nan 8.150 nan 0.000 0.482 106 G N -1.774 106.842 108.800 -0.308 0.000 2.162 106 G HA2 -0.321 3.640 3.960 0.001 0.000 0.260 106 G HA3 -0.321 3.640 3.960 0.001 0.000 0.260 106 G C 0.961 175.842 174.900 -0.031 0.000 0.976 106 G CA 1.120 46.166 45.100 -0.089 0.000 0.655 106 G HN 0.440 nan 8.290 nan 0.000 0.533 107 T N 0.221 114.745 114.554 -0.050 0.000 2.857 107 T HA 0.079 4.430 4.350 0.001 0.000 0.266 107 T C 2.326 177.031 174.700 0.008 0.000 1.048 107 T CA 2.439 64.534 62.100 -0.008 0.000 1.139 107 T CB -0.150 68.711 68.868 -0.010 0.000 0.874 107 T HN 1.054 nan 8.240 nan 0.000 0.455 108 T N -0.340 114.222 114.554 0.013 0.000 3.145 108 T HA 0.368 4.718 4.350 0.001 0.000 0.281 108 T C 0.362 175.099 174.700 0.062 0.000 1.003 108 T CA -0.497 61.624 62.100 0.035 0.000 0.901 108 T CB 0.077 68.969 68.868 0.040 0.000 1.112 108 T HN 0.288 nan 8.240 nan 0.000 0.535 109 S N 1.114 116.855 115.700 0.069 0.000 2.566 109 S HA 0.737 5.207 4.470 0.001 0.000 0.298 109 S C 0.011 174.629 174.600 0.031 0.000 1.083 109 S CA -0.623 57.635 58.200 0.095 0.000 0.978 109 S CB 1.677 65.040 63.200 0.273 0.000 1.073 109 S HN 0.477 nan 8.310 nan 0.000 0.491 110 T N -0.343 114.198 114.554 -0.022 0.000 2.881 110 T HA 0.430 4.781 4.350 0.001 0.000 0.278 110 T C 1.094 175.763 174.700 -0.052 0.000 0.982 110 T CA -0.737 61.336 62.100 -0.044 0.000 0.989 110 T CB 0.571 69.395 68.868 -0.074 0.000 1.058 110 T HN 0.538 nan 8.240 nan 0.000 0.529 111 L N 0.756 121.940 121.223 -0.066 0.000 2.012 111 L HA -0.063 4.278 4.340 0.001 0.000 0.210 111 L C 2.923 179.719 176.870 -0.124 0.000 1.073 111 L CA 2.273 57.055 54.840 -0.096 0.000 0.748 111 L CB -1.324 40.640 42.059 -0.158 0.000 0.891 111 L HN 0.999 nan 8.230 nan 0.000 0.431 112 Q N -0.477 119.242 119.800 -0.136 0.000 2.077 112 Q HA -0.286 4.054 4.340 0.001 0.000 0.206 112 Q C 2.000 177.887 176.000 -0.188 0.000 0.989 112 Q CA 2.550 58.266 55.803 -0.145 0.000 0.853 112 Q CB -0.273 28.386 28.738 -0.131 0.000 0.907 112 Q HN 0.705 nan 8.270 nan 0.000 0.418 113 E N 0.077 120.127 120.200 -0.250 0.000 2.047 113 E HA -0.225 4.125 4.350 0.001 0.000 0.191 113 E C 2.256 178.606 176.600 -0.416 0.000 0.987 113 E CA 1.340 57.450 56.400 -0.485 0.000 0.799 113 E CB -0.082 29.257 29.700 -0.602 0.000 0.752 113 E HN 0.491 nan 8.360 nan 0.000 0.449 114 Q N 0.570 120.311 119.800 -0.098 0.000 2.045 114 Q HA -0.198 4.143 4.340 0.001 0.000 0.206 114 Q C 2.313 178.360 176.000 0.078 0.000 0.991 114 Q CA 1.446 57.328 55.803 0.131 0.000 0.851 114 Q CB -0.239 28.563 28.738 0.106 0.000 0.911 114 Q HN 0.342 nan 8.270 nan 0.000 0.418 115 I N 0.288 120.857 120.570 -0.003 0.000 2.335 115 I HA -0.243 3.928 4.170 0.001 0.000 0.251 115 I C 2.271 178.388 176.117 -0.000 0.000 1.129 115 I CA 1.056 62.362 61.300 0.010 0.000 1.402 115 I CB -0.693 37.294 38.000 -0.021 0.000 1.069 115 I HN 0.319 nan 8.210 nan 0.000 0.424 116 G N 0.603 109.348 108.800 -0.092 0.000 2.453 116 G HA2 -0.232 3.728 3.960 0.001 0.000 0.215 116 G HA3 -0.232 3.728 3.960 0.001 0.000 0.215 116 G C 1.324 176.210 174.900 -0.024 0.000 1.201 116 G CA 0.370 45.390 45.100 -0.132 0.000 0.784 116 G HN 0.287 nan 8.290 nan 0.000 0.545 117 W N 0.767 122.054 121.300 -0.022 0.000 2.335 117 W HA -0.016 4.645 4.660 0.001 0.000 0.311 117 W C 2.811 179.339 176.519 0.016 0.000 1.213 117 W CA 1.093 58.421 57.345 -0.029 0.000 1.274 117 W CB -0.832 28.587 29.460 -0.070 0.000 1.148 117 W HN 0.245 nan 8.180 nan 0.000 0.498 118 M N -0.456 119.284 119.600 0.232 0.000 2.319 118 M HA -0.089 4.391 4.480 0.001 0.000 0.265 118 M C 1.621 177.989 176.300 0.113 0.000 1.068 118 M CA 2.001 57.383 55.300 0.138 0.000 1.118 118 M CB -0.585 32.071 32.600 0.093 0.000 1.395 118 M HN -0.090 nan 8.290 nan 0.000 0.435 119 T N -3.918 110.706 114.554 0.116 0.000 3.092 119 T HA 0.122 4.473 4.350 0.001 0.000 0.258 119 T C 0.460 175.222 174.700 0.103 0.000 1.031 119 T CA -0.443 61.707 62.100 0.083 0.000 0.925 119 T CB -0.300 68.600 68.868 0.052 0.000 1.036 119 T HN 0.312 nan 8.240 nan 0.000 0.544 120 H N 2.020 121.120 119.070 0.050 0.000 2.660 120 H HA 0.337 4.894 4.556 0.001 0.000 0.374 120 H C -0.565 174.790 175.328 0.044 0.000 1.291 120 H CA 0.231 56.308 56.048 0.048 0.000 1.437 120 H CB 0.828 30.640 29.762 0.084 0.000 1.509 120 H HN 0.301 nan 8.280 nan 0.000 0.614 121 N N 2.616 120.998 118.700 -0.530 0.000 2.573 121 N HA 0.267 5.007 4.740 0.001 0.000 0.262 121 N C -2.786 172.593 175.510 -0.219 0.000 1.029 121 N CA -1.268 51.625 53.050 -0.261 0.000 0.882 121 N CB 1.168 39.533 38.487 -0.203 0.000 1.204 121 N HN 0.320 nan 8.380 nan 0.000 0.519 122 P HA 0.421 nan 4.420 nan 0.000 0.281 122 P C -2.762 174.665 177.300 0.211 0.000 1.249 122 P CA -1.396 61.763 63.100 0.099 0.000 0.810 122 P CB 0.298 32.060 31.700 0.102 0.000 1.008 123 P HA 0.206 nan 4.420 nan 0.000 0.272 123 P C -0.484 176.905 177.300 0.149 0.000 1.223 123 P CA 0.215 63.416 63.100 0.167 0.000 0.784 123 P CB 0.403 32.162 31.700 0.097 0.000 0.923 124 I N 3.603 124.263 120.570 0.150 0.000 2.359 124 I HA 0.225 4.395 4.170 0.001 0.000 0.284 124 I C -2.134 173.982 176.117 -0.001 0.000 1.018 124 I CA -2.481 58.850 61.300 0.050 0.000 1.173 124 I CB 1.700 39.681 38.000 -0.032 0.000 1.326 124 I HN 0.085 nan 8.210 nan 0.000 0.462 125 P HA 0.031 nan 4.420 nan 0.000 0.244 125 P C 1.209 178.421 177.300 -0.146 0.000 1.769 125 P CA -0.147 62.922 63.100 -0.052 0.000 1.102 125 P CB 0.088 31.764 31.700 -0.040 0.000 1.937 126 V N 0.608 120.424 119.914 -0.164 0.000 2.515 126 V HA -0.078 4.043 4.120 0.001 0.000 0.250 126 V C 2.260 178.221 176.094 -0.221 0.000 1.058 126 V CA 2.012 64.134 62.300 -0.297 0.000 1.064 126 V CB -1.966 29.685 31.823 -0.287 0.000 0.675 126 V HN 0.333 nan 8.190 nan 0.000 0.461 127 G N 0.332 109.069 108.800 -0.104 0.000 2.480 127 G HA2 -0.229 3.732 3.960 0.001 0.000 0.216 127 G HA3 -0.229 3.732 3.960 0.001 0.000 0.216 127 G C 1.505 176.330 174.900 -0.125 0.000 1.200 127 G CA 1.032 46.087 45.100 -0.074 0.000 0.782 127 G HN 0.517 nan 8.290 nan 0.000 0.554 128 E N 0.419 120.540 120.200 -0.132 0.000 2.106 128 E HA -0.035 4.316 4.350 0.001 0.000 0.192 128 E C 2.627 179.111 176.600 -0.193 0.000 0.984 128 E CA 0.401 56.720 56.400 -0.134 0.000 0.806 128 E CB -0.217 29.428 29.700 -0.092 0.000 0.750 128 E HN 0.551 nan 8.360 nan 0.000 0.458 129 I N 0.316 120.714 120.570 -0.288 0.000 2.179 129 I HA -0.293 3.878 4.170 0.001 0.000 0.242 129 I C 2.462 178.121 176.117 -0.762 0.000 1.088 129 I CA 1.059 62.071 61.300 -0.480 0.000 1.357 129 I CB -0.349 37.269 38.000 -0.636 0.000 1.051 129 I HN 0.053 nan 8.210 nan 0.000 0.409 130 Y N 2.090 121.884 120.300 -0.843 0.000 2.165 130 Y HA -0.302 4.249 4.550 0.001 0.000 0.286 130 Y C 2.543 178.234 175.900 -0.348 0.000 1.155 130 Y CA 1.725 59.373 58.100 -0.754 0.000 1.164 130 Y CB -0.536 37.646 38.460 -0.463 0.000 0.978 130 Y HN 0.091 nan 8.280 nan 0.000 0.513 131 K N 0.179 120.438 120.400 -0.235 0.000 2.147 131 K HA -0.214 4.106 4.320 0.001 0.000 0.205 131 K C 2.459 179.024 176.600 -0.058 0.000 1.049 131 K CA 1.482 57.674 56.287 -0.157 0.000 0.936 131 K CB -0.244 32.176 32.500 -0.132 0.000 0.722 131 K HN 0.228 nan 8.250 nan 0.000 0.446 132 R N -0.494 119.960 120.500 -0.077 0.000 2.081 132 R HA -0.138 4.203 4.340 0.001 0.000 0.235 132 R C 1.780 178.195 176.300 0.191 0.000 1.131 132 R CA 1.813 57.936 56.100 0.039 0.000 0.960 132 R CB -0.198 30.123 30.300 0.036 0.000 0.856 132 R HN 0.320 nan 8.270 nan 0.000 0.436 133 W N 0.758 122.076 121.300 0.030 0.000 2.355 133 W HA -0.097 4.563 4.660 0.001 0.000 0.309 133 W C 2.004 178.511 176.519 -0.021 0.000 1.206 133 W CA 0.443 57.811 57.345 0.037 0.000 1.284 133 W CB -1.022 28.506 29.460 0.112 0.000 1.145 133 W HN 0.113 nan 8.180 nan 0.000 0.502 134 I N -0.019 120.629 120.570 0.130 0.000 2.208 134 I HA -0.335 3.836 4.170 0.001 0.000 0.245 134 I C 2.301 178.379 176.117 -0.064 0.000 1.097 134 I CA 1.451 62.719 61.300 -0.053 0.000 1.363 134 I CB -0.650 37.213 38.000 -0.229 0.000 1.051 134 I HN -0.148 nan 8.210 nan 0.000 0.413 135 I N 0.211 120.783 120.570 0.004 0.000 2.315 135 I HA -0.274 3.896 4.170 0.001 0.000 0.248 135 I C 2.477 178.603 176.117 0.015 0.000 1.117 135 I CA 1.195 62.502 61.300 0.011 0.000 1.404 135 I CB -0.237 37.804 38.000 0.069 0.000 1.071 135 I HN 0.235 nan 8.210 nan 0.000 0.419 136 L N 0.545 121.799 121.223 0.052 0.000 1.990 136 L HA -0.205 4.135 4.340 0.001 0.000 0.213 136 L C 2.695 179.561 176.870 -0.007 0.000 1.072 136 L CA 1.923 56.786 54.840 0.039 0.000 0.755 136 L CB -1.149 40.955 42.059 0.076 0.000 0.889 136 L HN 0.317 nan 8.230 nan 0.000 0.432 137 G N -0.266 108.525 108.800 -0.015 0.000 2.446 137 G HA2 -0.231 3.730 3.960 0.001 0.000 0.217 137 G HA3 -0.231 3.730 3.960 0.001 0.000 0.217 137 G C 1.604 176.433 174.900 -0.118 0.000 1.168 137 G CA 0.660 45.723 45.100 -0.062 0.000 0.771 137 G HN 0.243 nan 8.290 nan 0.000 0.551 138 L N 0.476 121.626 121.223 -0.121 0.000 2.046 138 L HA -0.110 4.231 4.340 0.001 0.000 0.208 138 L C 2.768 179.568 176.870 -0.117 0.000 1.077 138 L CA 0.930 55.685 54.840 -0.141 0.000 0.747 138 L CB -0.475 41.516 42.059 -0.114 0.000 0.896 138 L HN 0.145 nan 8.230 nan 0.000 0.432 139 N N 0.450 119.111 118.700 -0.065 0.000 2.104 139 N HA -0.186 4.554 4.740 0.001 0.000 0.190 139 N C 1.748 177.215 175.510 -0.072 0.000 1.024 139 N CA 1.291 54.315 53.050 -0.045 0.000 0.853 139 N CB -0.168 38.311 38.487 -0.014 0.000 1.008 139 N HN 0.373 nan 8.380 nan 0.000 0.424 140 K N 0.705 121.053 120.400 -0.088 0.000 2.032 140 K HA -0.054 4.266 4.320 0.001 0.000 0.209 140 K C 2.153 178.659 176.600 -0.156 0.000 1.048 140 K CA 1.007 57.236 56.287 -0.097 0.000 0.927 140 K CB -0.227 32.219 32.500 -0.091 0.000 0.712 140 K HN 0.167 nan 8.250 nan 0.000 0.441 141 I N 0.748 121.150 120.570 -0.281 0.000 2.226 141 I HA -0.275 3.895 4.170 0.001 0.000 0.245 141 I C 2.256 178.102 176.117 -0.452 0.000 1.100 141 I CA 0.977 61.955 61.300 -0.536 0.000 1.374 141 I CB -0.323 37.112 38.000 -0.940 0.000 1.057 141 I HN -0.049 nan 8.210 nan 0.000 0.413 142 V N 0.541 120.306 119.914 -0.250 0.000 2.332 142 V HA -0.318 3.803 4.120 0.001 0.000 0.248 142 V C 2.839 178.928 176.094 -0.008 0.000 1.055 142 V CA 2.195 64.454 62.300 -0.068 0.000 1.038 142 V CB -0.768 31.054 31.823 -0.002 0.000 0.651 142 V HN 0.405 nan 8.190 nan 0.000 0.450 143 R N -0.832 119.651 120.500 -0.029 0.000 2.081 143 R HA -0.084 4.257 4.340 0.001 0.000 0.235 143 R C 2.214 178.532 176.300 0.030 0.000 1.131 143 R CA 2.064 58.162 56.100 -0.003 0.000 0.960 143 R CB -0.656 29.633 30.300 -0.018 0.000 0.856 143 R HN 0.637 nan 8.270 nan 0.000 0.436 144 M N -0.934 118.691 119.600 0.042 0.000 2.132 144 M HA -0.021 4.460 4.480 0.001 0.000 0.263 144 M C 1.590 178.040 176.300 0.249 0.000 1.065 144 M CA 1.645 57.022 55.300 0.128 0.000 1.122 144 M CB -0.152 32.540 32.600 0.152 0.000 1.365 144 M HN 0.290 nan 8.290 nan 0.000 0.411 145 Y N -0.099 120.179 120.300 -0.037 0.000 2.529 145 Y HA 0.165 4.715 4.550 0.001 0.000 0.290 145 Y C 1.317 177.226 175.900 0.016 0.000 1.177 145 Y CA -0.491 57.610 58.100 0.002 0.000 1.305 145 Y CB -0.723 37.760 38.460 0.037 0.000 1.047 145 Y HN 0.004 nan 8.280 nan 0.000 0.522 146 S N 1.361 117.144 115.700 0.139 0.000 2.488 146 S HA 0.090 4.560 4.470 0.001 0.000 0.278 146 S C -1.190 173.430 174.600 0.034 0.000 1.259 146 S CA -1.214 57.028 58.200 0.069 0.000 1.061 146 S CB 0.776 63.996 63.200 0.033 0.000 0.910 146 S HN 0.100 nan 8.310 nan 0.000 0.491 147 P HA -0.003 nan 4.420 nan 0.000 0.215 147 P C -0.026 177.271 177.300 -0.005 0.000 1.157 147 P CA 1.107 64.210 63.100 0.005 0.000 0.868 147 P CB 0.043 31.747 31.700 0.007 0.000 0.788 148 T N -2.004 112.544 114.554 -0.011 0.000 2.907 148 T HA 0.404 4.754 4.350 0.001 0.000 0.292 148 T C -0.334 174.345 174.700 -0.034 0.000 1.043 148 T CA -0.720 61.369 62.100 -0.019 0.000 1.003 148 T CB 1.851 70.707 68.868 -0.019 0.000 1.084 148 T HN -0.169 nan 8.240 nan 0.000 0.483 149 S N 0.380 116.061 115.700 -0.032 0.000 2.580 149 S HA 0.179 4.649 4.470 0.001 0.000 0.274 149 S C 1.373 175.929 174.600 -0.074 0.000 1.329 149 S CA -0.662 57.511 58.200 -0.046 0.000 1.036 149 S CB 0.044 63.227 63.200 -0.028 0.000 0.919 149 S HN 0.633 nan 8.310 nan 0.000 0.515 150 I N 4.565 125.064 120.570 -0.119 0.000 2.423 150 I HA -0.087 4.083 4.170 0.001 0.000 0.254 150 I C 1.598 177.655 176.117 -0.099 0.000 1.151 150 I CA 1.451 62.628 61.300 -0.205 0.000 1.421 150 I CB -0.365 37.451 38.000 -0.308 0.000 1.079 150 I HN 0.781 nan 8.210 nan 0.000 0.431 151 L N -0.091 121.110 121.223 -0.037 0.000 2.362 151 L HA -0.104 4.236 4.340 0.001 0.000 0.219 151 L C 1.092 177.983 176.870 0.036 0.000 1.134 151 L CA 0.684 55.533 54.840 0.016 0.000 0.807 151 L CB -0.694 41.372 42.059 0.012 0.000 0.927 151 L HN 0.183 nan 8.230 nan 0.000 0.447 152 D N -0.249 120.163 120.400 0.020 0.000 2.340 152 D HA 0.152 4.792 4.640 0.001 0.000 0.217 152 D C 0.545 176.883 176.300 0.064 0.000 1.081 152 D CA 0.266 54.287 54.000 0.035 0.000 0.842 152 D CB 0.582 41.392 40.800 0.016 0.000 0.934 152 D HN 0.095 nan 8.370 nan 0.000 0.511 153 I N 1.828 122.453 120.570 0.093 0.000 2.291 153 I HA 0.250 4.420 4.170 0.001 0.000 0.292 153 I C 0.268 176.586 176.117 0.335 0.000 1.064 153 I CA -0.101 61.308 61.300 0.182 0.000 1.269 153 I CB 0.135 38.214 38.000 0.132 0.000 1.418 153 I HN -0.346 nan 8.210 nan 0.000 0.485 154 R N 4.146 124.803 120.500 0.262 0.000 2.621 154 R HA 0.294 4.634 4.340 0.001 0.000 0.284 154 R C -0.369 175.906 176.300 -0.042 0.000 0.998 154 R CA -0.823 55.355 56.100 0.131 0.000 0.895 154 R CB 2.574 32.905 30.300 0.052 0.000 1.195 154 R HN 0.525 nan 8.270 nan 0.000 0.450 155 Q N 1.440 120.938 119.800 -0.502 0.000 2.274 155 Q HA 0.104 4.444 4.340 0.001 0.000 0.280 155 Q C 0.151 176.047 176.000 -0.175 0.000 1.047 155 Q CA 0.071 55.553 55.803 -0.535 0.000 0.907 155 Q CB 0.798 29.024 28.738 -0.853 0.000 1.171 155 Q HN 0.832 nan 8.270 nan 0.000 0.381 156 G N 4.458 113.225 108.800 -0.056 0.000 2.630 156 G HA2 0.083 4.043 3.960 0.001 0.000 0.236 156 G HA3 0.083 4.043 3.960 0.001 0.000 0.236 156 G C -1.908 172.975 174.900 -0.029 0.000 1.248 156 G CA -1.037 44.052 45.100 -0.019 0.000 0.844 156 G HN 0.654 nan 8.290 nan 0.000 0.588 157 P HA 0.106 nan 4.420 nan 0.000 0.219 157 P C 1.454 178.752 177.300 -0.004 0.000 1.150 157 P CA 2.162 65.252 63.100 -0.017 0.000 0.814 157 P CB 0.255 31.948 31.700 -0.011 0.000 0.787 158 K N -0.151 120.253 120.400 0.006 0.000 2.414 158 K HA 0.129 4.450 4.320 0.001 0.000 0.204 158 K C 0.533 177.150 176.600 0.030 0.000 1.026 158 K CA -0.086 56.211 56.287 0.016 0.000 1.108 158 K CB -0.637 31.871 32.500 0.014 0.000 0.855 158 K HN 0.211 nan 8.250 nan 0.000 0.517 159 E N 2.273 122.493 120.200 0.034 0.000 2.194 159 E HA 0.198 4.548 4.350 0.001 0.000 0.284 159 E C -2.546 174.108 176.600 0.091 0.000 1.035 159 E CA -2.297 54.138 56.400 0.059 0.000 0.836 159 E CB 0.871 30.610 29.700 0.065 0.000 1.070 159 E HN 0.129 nan 8.360 nan 0.000 0.401 160 P HA -0.070 nan 4.420 nan 0.000 0.267 160 P C -0.010 177.417 177.300 0.213 0.000 1.200 160 P CA 0.011 63.193 63.100 0.136 0.000 0.772 160 P CB 0.328 32.090 31.700 0.104 0.000 0.855 161 F N 3.332 123.335 119.950 0.090 0.000 2.126 161 F HA -0.180 4.347 4.527 0.000 0.000 0.299 161 F C 2.379 178.279 175.800 0.167 0.000 1.096 161 F CA 1.592 59.682 58.000 0.150 0.000 1.255 161 F CB -0.287 38.776 39.000 0.106 0.000 0.997 161 F HN 0.260 nan 8.300 nan 0.000 0.479 162 R N 0.305 120.859 120.500 0.091 0.000 2.083 162 R HA -0.185 4.155 4.340 0.001 0.000 0.237 162 R C 1.837 178.114 176.300 -0.037 0.000 1.137 162 R CA 2.151 58.240 56.100 -0.018 0.000 0.951 162 R CB -0.614 29.715 30.300 0.048 0.000 0.851 162 R HN 0.222 nan 8.270 nan 0.000 0.434 163 D N -0.534 119.885 120.400 0.031 0.000 2.178 163 D HA -0.191 4.449 4.640 0.001 0.000 0.201 163 D C 1.556 177.886 176.300 0.050 0.000 0.980 163 D CA 1.079 55.105 54.000 0.042 0.000 0.842 163 D CB -0.382 40.459 40.800 0.068 0.000 0.948 163 D HN 0.366 nan 8.370 nan 0.000 0.472 164 Y N 1.368 121.622 120.300 -0.076 0.000 2.220 164 Y HA -0.136 4.414 4.550 0.001 0.000 0.291 164 Y C 2.029 177.858 175.900 -0.118 0.000 1.129 164 Y CA 0.908 58.959 58.100 -0.082 0.000 1.161 164 Y CB -0.375 38.039 38.460 -0.077 0.000 0.997 164 Y HN -0.195 nan 8.280 nan 0.000 0.522 165 V N 0.789 120.381 119.914 -0.537 0.000 2.427 165 V HA -0.251 3.869 4.120 0.001 0.000 0.248 165 V C 2.071 178.096 176.094 -0.116 0.000 1.051 165 V CA 2.062 64.057 62.300 -0.508 0.000 1.048 165 V CB -0.707 30.841 31.823 -0.458 0.000 0.666 165 V HN 0.340 nan 8.190 nan 0.000 0.456 166 D N 0.275 120.632 120.400 -0.071 0.000 2.092 166 D HA -0.163 4.477 4.640 0.001 0.000 0.193 166 D C 2.446 178.755 176.300 0.015 0.000 0.994 166 D CA 1.418 55.424 54.000 0.011 0.000 0.828 166 D CB -0.252 40.551 40.800 0.004 0.000 0.963 166 D HN 0.390 nan 8.370 nan 0.000 0.450 167 R N -0.554 119.933 120.500 -0.021 0.000 2.096 167 R HA -0.116 4.224 4.340 0.001 0.000 0.235 167 R C 2.365 178.628 176.300 -0.061 0.000 1.127 167 R CA 0.651 56.741 56.100 -0.017 0.000 0.968 167 R CB -0.534 29.779 30.300 0.021 0.000 0.861 167 R HN 0.211 nan 8.270 nan 0.000 0.440 168 F N 0.511 120.271 119.950 -0.317 0.000 2.069 168 F HA -0.261 4.266 4.527 0.001 0.000 0.298 168 F C 1.804 177.387 175.800 -0.361 0.000 1.113 168 F CA 1.603 59.343 58.000 -0.432 0.000 1.214 168 F CB -0.273 38.275 39.000 -0.754 0.000 0.978 168 F HN -0.085 nan 8.300 nan 0.000 0.474 169 Y N -0.114 120.206 120.300 0.034 0.000 2.395 169 Y HA -0.109 4.441 4.550 0.001 0.000 0.293 169 Y C 2.683 178.546 175.900 -0.061 0.000 1.123 169 Y CA 1.357 59.452 58.100 -0.008 0.000 1.227 169 Y CB -1.053 37.432 38.460 0.041 0.000 1.012 169 Y HN -0.077 nan 8.280 nan 0.000 0.552 170 K N -0.216 120.226 120.400 0.071 0.000 2.026 170 K HA -0.154 4.166 4.320 0.001 0.000 0.208 170 K C 2.086 178.670 176.600 -0.027 0.000 1.048 170 K CA 2.127 58.429 56.287 0.024 0.000 0.929 170 K CB -1.049 31.460 32.500 0.015 0.000 0.713 170 K HN 0.439 nan 8.250 nan 0.000 0.439 171 T N 1.295 115.791 114.554 -0.096 0.000 2.701 171 T HA -0.072 4.278 4.350 0.001 0.000 0.263 171 T C 1.729 176.331 174.700 -0.164 0.000 1.040 171 T CA 1.456 63.475 62.100 -0.135 0.000 1.147 171 T CB -0.423 68.327 68.868 -0.197 0.000 0.865 171 T HN 0.220 nan 8.240 nan 0.000 0.426 172 L N 1.492 122.555 121.223 -0.267 0.000 2.043 172 L HA -0.062 4.279 4.340 0.001 0.000 0.212 172 L C 2.522 179.348 176.870 -0.073 0.000 1.075 172 L CA 1.768 56.470 54.840 -0.230 0.000 0.752 172 L CB -0.565 41.311 42.059 -0.306 0.000 0.891 172 L HN 0.104 nan 8.230 nan 0.000 0.432 173 R N -0.819 119.674 120.500 -0.013 0.000 2.081 173 R HA -0.150 4.190 4.340 0.001 0.000 0.235 173 R C 2.085 178.390 176.300 0.008 0.000 1.131 173 R CA 1.336 57.450 56.100 0.024 0.000 0.960 173 R CB -0.348 29.980 30.300 0.046 0.000 0.856 173 R HN 0.478 nan 8.270 nan 0.000 0.436 174 A N 0.864 123.682 122.820 -0.003 0.000 2.070 174 A HA -0.099 4.222 4.320 0.001 0.000 0.220 174 A C 0.707 178.288 177.584 -0.004 0.000 1.159 174 A CA 0.927 52.968 52.037 0.006 0.000 0.656 174 A CB -0.183 18.824 19.000 0.012 0.000 0.800 174 A HN 0.455 nan 8.150 nan 0.000 0.453 184 A N 0.437 123.293 122.820 0.059 0.000 2.132 184 A HA 0.716 5.036 4.320 0.001 0.000 0.213 184 A C 2.423 180.052 177.584 0.074 0.000 1.154 184 A CA 1.803 53.877 52.037 0.062 0.000 0.753 184 A CB -0.518 18.511 19.000 0.047 0.000 0.826 184 A HN 1.555 nan 8.150 nan 0.000 0.469 185 A N -0.571 122.292 122.820 0.071 0.000 2.178 185 A HA 0.147 4.467 4.320 0.001 0.000 0.218 185 A C 2.042 179.711 177.584 0.141 0.000 1.157 185 A CA 2.334 54.417 52.037 0.077 0.000 0.689 185 A CB -1.188 17.833 19.000 0.035 0.000 0.787 185 A HN 0.597 nan 8.150 nan 0.000 0.465 186 T N -0.928 113.720 114.554 0.157 0.000 3.053 186 T HA 0.253 4.603 4.350 0.001 0.000 0.223 186 T C 1.980 176.767 174.700 0.144 0.000 1.015 186 T CA 2.612 64.846 62.100 0.224 0.000 1.655 186 T CB -0.882 68.140 68.868 0.257 0.000 1.279 186 T HN 0.594 nan 8.240 nan 0.000 0.431 187 E N 0.924 121.192 120.200 0.113 0.000 2.136 187 E HA -0.181 4.169 4.350 0.001 0.000 0.208 187 E C 2.438 179.069 176.600 0.051 0.000 1.035 187 E CA 3.646 60.089 56.400 0.070 0.000 0.838 187 E CB -2.192 27.548 29.700 0.068 0.000 0.748 187 E HN 0.934 nan 8.360 nan 0.000 0.459 188 T N 0.134 114.728 114.554 0.066 0.000 2.622 188 T HA 0.097 4.447 4.350 0.001 0.000 0.266 188 T C 2.282 177.023 174.700 0.069 0.000 1.047 188 T CA 1.813 63.950 62.100 0.061 0.000 1.159 188 T CB -0.299 68.607 68.868 0.062 0.000 0.863 188 T HN 0.293 nan 8.240 nan 0.000 0.422 189 L N -0.150 121.142 121.223 0.115 0.000 2.179 189 L HA 0.088 4.428 4.340 0.001 0.000 0.208 189 L C 2.635 179.564 176.870 0.098 0.000 1.096 189 L CA 0.399 55.343 54.840 0.174 0.000 0.779 189 L CB -0.162 42.076 42.059 0.300 0.000 0.922 189 L HN 0.379 nan 8.230 nan 0.000 0.443 190 L N 0.066 121.163 121.223 -0.210 0.000 2.017 190 L HA -0.155 4.186 4.340 0.001 0.000 0.208 190 L C 2.370 179.171 176.870 -0.115 0.000 1.073 190 L CA 2.229 56.634 54.840 -0.725 0.000 0.745 190 L CB -0.706 40.737 42.059 -1.026 0.000 0.894 190 L HN 0.089 nan 8.230 nan 0.000 0.432 191 V N -0.979 118.922 119.914 -0.022 0.000 2.358 191 V HA -0.301 3.819 4.120 0.001 0.000 0.246 191 V C 2.381 178.508 176.094 0.056 0.000 1.047 191 V CA 2.459 64.792 62.300 0.055 0.000 1.035 191 V CB -0.775 31.069 31.823 0.035 0.000 0.658 191 V HN 0.652 nan 8.190 nan 0.000 0.452 192 Q N 0.042 119.874 119.800 0.054 0.000 2.124 192 Q HA -0.213 4.128 4.340 0.001 0.000 0.202 192 Q C 1.445 177.483 176.000 0.063 0.000 0.977 192 Q CA 1.801 57.636 55.803 0.054 0.000 0.850 192 Q CB 0.072 28.846 28.738 0.061 0.000 0.901 192 Q HN 0.806 nan 8.270 nan 0.000 0.429 193 N N -0.002 118.765 118.700 0.112 0.000 2.322 193 N HA 0.149 4.890 4.740 0.001 0.000 0.194 193 N C -0.533 174.953 175.510 -0.040 0.000 1.126 193 N CA 0.402 53.518 53.050 0.111 0.000 0.845 193 N CB 0.428 39.068 38.487 0.255 0.000 0.976 193 N HN 0.200 nan 8.380 nan 0.000 0.475 194 A N 1.239 124.034 122.820 -0.041 0.000 2.386 194 A HA 0.273 4.593 4.320 0.001 0.000 0.248 194 A C 0.737 178.224 177.584 -0.161 0.000 1.082 194 A CA -0.610 51.313 52.037 -0.190 0.000 0.789 194 A CB 0.190 19.217 19.000 0.045 0.000 1.025 194 A HN 0.405 nan 8.150 nan 0.000 0.490 195 N N 1.381 119.969 118.700 -0.187 0.000 2.297 195 N HA 0.162 4.903 4.740 0.001 0.000 0.232 195 N C -2.300 173.165 175.510 -0.075 0.000 1.311 195 N CA -1.143 51.840 53.050 -0.113 0.000 0.897 195 N CB -0.345 38.083 38.487 -0.098 0.000 1.137 195 N HN 0.181 nan 8.380 nan 0.000 0.449 196 P HA -0.131 nan 4.420 nan 0.000 0.214 196 P C 0.485 177.755 177.300 -0.049 0.000 1.163 196 P CA 1.490 64.564 63.100 -0.044 0.000 0.883 196 P CB 0.093 31.773 31.700 -0.034 0.000 0.788 197 D N -0.678 119.691 120.400 -0.052 0.000 2.092 197 D HA -0.154 4.486 4.640 0.001 0.000 0.193 197 D C 2.083 178.333 176.300 -0.083 0.000 0.994 197 D CA 1.268 55.233 54.000 -0.057 0.000 0.828 197 D CB -1.077 39.693 40.800 -0.051 0.000 0.963 197 D HN 0.174 nan 8.370 nan 0.000 0.450 198 C N 1.021 120.256 119.300 -0.109 0.000 2.429 198 C HA -0.091 4.370 4.460 0.001 0.000 0.277 198 C C 2.598 177.500 174.990 -0.146 0.000 1.262 198 C CA 0.190 59.100 59.018 -0.180 0.000 1.733 198 C CB -0.769 26.827 27.740 -0.240 0.000 2.010 198 C HN 0.372 nan 8.230 nan 0.000 0.483 199 K N 1.046 121.391 120.400 -0.091 0.000 2.063 199 K HA -0.207 4.113 4.320 0.001 0.000 0.208 199 K C 2.114 178.682 176.600 -0.052 0.000 1.048 199 K CA 2.234 58.487 56.287 -0.057 0.000 0.928 199 K CB -0.237 32.240 32.500 -0.037 0.000 0.713 199 K HN 0.726 nan 8.250 nan 0.000 0.442 200 T N -0.666 113.856 114.554 -0.054 0.000 2.770 200 T HA -0.086 4.264 4.350 0.001 0.000 0.263 200 T C 1.997 176.666 174.700 -0.052 0.000 1.039 200 T CA 1.274 63.347 62.100 -0.044 0.000 1.142 200 T CB -0.493 68.352 68.868 -0.038 0.000 0.868 200 T HN 0.193 nan 8.240 nan 0.000 0.435 201 I N 1.269 121.796 120.570 -0.071 0.000 2.248 201 I HA -0.139 4.031 4.170 0.001 0.000 0.248 201 I C 2.593 178.662 176.117 -0.080 0.000 1.107 201 I CA 1.383 62.636 61.300 -0.079 0.000 1.373 201 I CB -0.516 37.419 38.000 -0.108 0.000 1.055 201 I HN 0.238 nan 8.210 nan 0.000 0.418 202 L N 0.425 121.591 121.223 -0.095 0.000 2.072 202 L HA -0.152 4.188 4.340 0.001 0.000 0.205 202 L C 2.487 179.335 176.870 -0.036 0.000 1.079 202 L CA 1.298 56.093 54.840 -0.076 0.000 0.752 202 L CB -0.557 41.453 42.059 -0.082 0.000 0.906 202 L HN 0.180 nan 8.230 nan 0.000 0.436 203 K N 0.372 120.754 120.400 -0.030 0.000 2.280 203 K HA -0.079 4.241 4.320 0.001 0.000 0.202 203 K C 2.133 178.723 176.600 -0.015 0.000 1.047 203 K CA 1.107 57.385 56.287 -0.015 0.000 0.942 203 K CB -0.167 32.325 32.500 -0.012 0.000 0.739 203 K HN 0.269 nan 8.250 nan 0.000 0.457 204 A N 1.667 124.473 122.820 -0.024 0.000 1.929 204 A HA -0.053 4.267 4.320 0.001 0.000 0.216 204 A C 2.020 179.594 177.584 -0.017 0.000 1.176 204 A CA 0.843 52.867 52.037 -0.021 0.000 0.628 204 A CB -0.502 18.482 19.000 -0.027 0.000 0.816 204 A HN 0.161 nan 8.150 nan 0.000 0.444 205 L N -0.631 120.580 121.223 -0.020 0.000 2.450 205 L HA 0.045 4.385 4.340 0.001 0.000 0.224 205 L C 1.551 178.419 176.870 -0.005 0.000 1.149 205 L CA 0.344 55.176 54.840 -0.013 0.000 0.816 205 L CB -1.503 40.547 42.059 -0.015 0.000 0.932 205 L HN 0.661 nan 8.230 nan 0.000 0.449 206 G N 0.001 108.799 108.800 -0.004 0.000 2.752 206 G HA2 -0.232 3.729 3.960 0.001 0.000 0.234 206 G HA3 -0.232 3.729 3.960 0.001 0.000 0.234 206 G C -2.510 172.394 174.900 0.007 0.000 1.367 206 G CA -0.753 44.348 45.100 0.002 0.000 0.879 206 G HN 0.148 nan 8.290 nan 0.000 0.563 207 P HA 0.479 nan 4.420 nan 0.000 0.276 207 P C 0.850 178.160 177.300 0.016 0.000 1.252 207 P CA 1.393 64.502 63.100 0.015 0.000 0.802 207 P CB 0.708 32.417 31.700 0.015 0.000 1.035 208 G N -0.452 108.361 108.800 0.021 0.000 2.160 208 G HA2 -0.071 3.890 3.960 0.001 0.000 0.251 208 G HA3 -0.071 3.890 3.960 0.001 0.000 0.251 208 G C 0.317 175.230 174.900 0.021 0.000 1.008 208 G CA -0.023 45.090 45.100 0.021 0.000 0.724 208 G HN 0.821 nan 8.290 nan 0.000 0.514 209 A N 0.505 123.339 122.820 0.024 0.000 2.363 209 A HA 0.779 5.099 4.320 0.001 0.000 0.270 209 A C 0.967 178.571 177.584 0.035 0.000 1.121 209 A CA 0.805 52.857 52.037 0.025 0.000 0.800 209 A CB 0.385 19.399 19.000 0.023 0.000 1.052 209 A HN 1.786 nan 8.150 nan 0.000 0.493 210 T N 0.865 115.438 114.554 0.031 0.000 2.898 210 T HA 0.243 4.593 4.350 0.001 0.000 0.301 210 T C 1.120 175.850 174.700 0.050 0.000 1.049 210 T CA -0.222 61.898 62.100 0.033 0.000 1.095 210 T CB 0.515 69.397 68.868 0.023 0.000 0.976 210 T HN 0.747 nan 8.240 nan 0.000 0.539 211 L N 1.178 122.431 121.223 0.051 0.000 2.081 211 L HA -0.070 4.270 4.340 0.001 0.000 0.212 211 L C 2.572 179.492 176.870 0.084 0.000 1.080 211 L CA 2.170 57.056 54.840 0.075 0.000 0.754 211 L CB -1.145 40.931 42.059 0.029 0.000 0.893 211 L HN 1.006 nan 8.230 nan 0.000 0.433 212 E N -0.514 119.715 120.200 0.050 0.000 2.058 212 E HA -0.285 4.065 4.350 0.001 0.000 0.194 212 E C 2.010 178.644 176.600 0.057 0.000 0.997 212 E CA 1.703 58.133 56.400 0.049 0.000 0.801 212 E CB -0.126 29.590 29.700 0.027 0.000 0.746 212 E HN 0.682 nan 8.360 nan 0.000 0.450 213 E N -0.097 120.130 120.200 0.045 0.000 2.077 213 E HA -0.200 4.150 4.350 0.001 0.000 0.193 213 E C 2.187 178.808 176.600 0.035 0.000 0.989 213 E CA 1.587 58.007 56.400 0.032 0.000 0.800 213 E CB -0.064 29.649 29.700 0.022 0.000 0.746 213 E HN 0.389 nan 8.360 nan 0.000 0.452 214 M N -0.324 119.317 119.600 0.068 0.000 2.117 214 M HA -0.140 4.341 4.480 0.001 0.000 0.262 214 M C 2.299 178.649 176.300 0.083 0.000 1.065 214 M CA 1.364 56.704 55.300 0.067 0.000 1.114 214 M CB -0.240 32.468 32.600 0.180 0.000 1.361 214 M HN 0.171 nan 8.290 nan 0.000 0.408 215 M N -0.772 118.966 119.600 0.230 0.000 2.254 215 M HA -0.093 4.388 4.480 0.001 0.000 0.265 215 M C 2.005 178.393 176.300 0.147 0.000 1.066 215 M CA 1.309 56.804 55.300 0.324 0.000 1.123 215 M CB -0.636 32.127 32.600 0.272 0.000 1.388 215 M HN 0.261 nan 8.290 nan 0.000 0.425 216 T N 1.094 115.693 114.554 0.075 0.000 2.777 216 T HA -0.061 4.289 4.350 0.001 0.000 0.266 216 T C 1.972 176.669 174.700 -0.004 0.000 1.040 216 T CA 1.514 63.635 62.100 0.035 0.000 1.141 216 T CB -0.298 68.585 68.868 0.024 0.000 0.868 216 T HN 0.480 nan 8.240 nan 0.000 0.444 217 A N 0.479 123.276 122.820 -0.039 0.000 1.940 217 A HA -0.116 4.204 4.320 0.001 0.000 0.219 217 A C 2.195 179.699 177.584 -0.132 0.000 1.176 217 A CA 1.373 53.359 52.037 -0.085 0.000 0.631 217 A CB -0.920 18.016 19.000 -0.106 0.000 0.814 217 A HN 0.633 nan 8.150 nan 0.000 0.446 218 C N -0.659 118.515 119.300 -0.210 0.000 2.589 218 C HA 0.547 5.008 4.460 0.001 0.000 0.307 218 C C 1.438 176.391 174.990 -0.060 0.000 1.328 218 C CA -0.168 58.697 59.018 -0.254 0.000 1.742 218 C CB -1.785 25.530 27.740 -0.709 0.000 2.037 218 C HN 0.789 nan 8.230 nan 0.000 0.592 219 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 219 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 219 Q CA 0.000 55.833 55.803 0.049 0.000 1.022 219 Q CB 0.000 28.767 28.738 0.049 0.000 1.108 219 Q HN 0.000 nan 8.270 nan 0.000 0.481