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 1hss_1_B DATA FIRST_RESID 5 DATA SEQUENCE McYPGQAFQV PALPAcRPLL RLQcNGSQVP EAVLRDccQQ LAHISEWcRc DATA SEQUENCE GALYSMLDSM YKEHXXXXXX XXXGAFPRcR REVVKLTAAS ITAVcRLPIV DATA SEQUENCE VDASGDGAYV cKDVAAYPDA 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.035 176.300 -0.441 0.000 1.140 5 M CA 0.000 55.096 55.300 -0.340 0.000 0.988 5 M CB 0.000 32.274 32.600 -0.544 0.000 1.302 6 c N 3.096 121.506 118.600 -0.318 0.000 2.176 6 c HA 0.469 5.037 4.570 -0.003 0.000 0.329 6 c C -0.815 173.117 174.090 -0.263 0.000 1.113 6 c CA -0.522 55.720 56.329 -0.146 0.000 1.562 6 c CB -1.610 40.988 42.510 0.146 0.000 2.040 6 c HN 0.533 nan 8.230 nan 0.000 0.460 7 Y N 3.500 123.747 120.300 -0.088 0.000 2.480 7 Y HA 0.256 4.799 4.550 -0.011 0.000 0.341 7 Y C -1.789 173.861 175.900 -0.418 0.000 1.031 7 Y CA -2.147 55.855 58.100 -0.163 0.000 1.295 7 Y CB -0.055 38.337 38.460 -0.114 0.000 1.162 7 Y HN 0.526 nan 8.280 nan 0.000 0.523 8 P HA 0.023 nan 4.420 nan 0.000 0.260 8 P C 0.838 177.925 177.300 -0.356 0.000 1.172 8 P CA 1.717 64.429 63.100 -0.646 0.000 0.760 8 P CB 0.496 32.134 31.700 -0.103 0.000 0.773 9 G N 3.125 111.680 108.800 -0.408 0.000 2.213 9 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.226 9 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.226 9 G C 0.611 175.435 174.900 -0.127 0.000 0.992 9 G CA 0.562 45.568 45.100 -0.158 0.000 0.632 9 G HN 0.609 nan 8.290 nan 0.000 0.511 10 Q N -1.657 118.036 119.800 -0.178 0.000 2.519 10 Q HA 0.696 5.034 4.340 -0.003 0.000 0.248 10 Q C 2.467 178.428 176.000 -0.065 0.000 0.804 10 Q CA 1.082 56.835 55.803 -0.082 0.000 0.979 10 Q CB -0.225 28.492 28.738 -0.036 0.000 1.282 10 Q HN 0.930 nan 8.270 nan 0.000 0.558 11 A N 0.945 123.688 122.820 -0.128 0.000 1.969 11 A HA 0.225 4.543 4.320 -0.003 0.000 0.218 11 A C 0.433 178.105 177.584 0.147 0.000 1.169 11 A CA 1.010 53.050 52.037 0.006 0.000 0.635 11 A CB -0.409 18.615 19.000 0.041 0.000 0.810 11 A HN 0.535 nan 8.150 nan 0.000 0.445 12 F N -2.621 117.372 119.950 0.073 0.000 2.654 12 F HA 0.513 5.048 4.527 0.012 0.000 0.308 12 F C -0.438 175.401 175.800 0.065 0.000 1.108 12 F CA -1.505 56.537 58.000 0.070 0.000 0.957 12 F CB 0.552 39.594 39.000 0.070 0.000 1.309 12 F HN 0.220 nan 8.300 nan 0.000 0.446 13 Q N 1.685 121.648 119.800 0.271 0.000 2.392 13 Q HA 0.561 4.899 4.340 -0.003 0.000 0.262 13 Q C -1.577 174.573 176.000 0.252 0.000 1.003 13 Q CA -0.392 55.516 55.803 0.175 0.000 0.888 13 Q CB 1.665 30.485 28.738 0.135 0.000 1.260 13 Q HN 0.688 nan 8.270 nan 0.000 0.435 14 V N 3.721 123.724 119.914 0.149 0.000 2.656 14 V HA 0.391 4.509 4.120 -0.003 0.000 0.307 14 V C -2.011 174.139 176.094 0.094 0.000 1.051 14 V CA -1.685 60.710 62.300 0.158 0.000 0.893 14 V CB 1.723 33.627 31.823 0.134 0.000 0.999 14 V HN 0.934 nan 8.190 nan 0.000 0.426 15 P HA 0.274 nan 4.420 nan 0.000 0.265 15 P C -0.382 176.987 177.300 0.115 0.000 1.193 15 P CA -0.066 63.091 63.100 0.095 0.000 0.765 15 P CB 0.689 32.421 31.700 0.053 0.000 0.823 16 A N 4.077 126.981 122.820 0.140 0.000 2.488 16 A HA 0.274 4.592 4.320 -0.003 0.000 0.249 16 A C 0.795 178.402 177.584 0.038 0.000 1.083 16 A CA -0.498 51.612 52.037 0.121 0.000 0.768 16 A CB -0.562 18.456 19.000 0.030 0.000 1.017 16 A HN 0.731 nan 8.150 nan 0.000 0.496 17 L N 1.514 122.758 121.223 0.036 0.000 3.746 17 L HA -0.184 4.154 4.340 -0.003 0.000 0.542 17 L C -1.706 175.167 176.870 0.004 0.000 1.268 17 L CA -0.205 54.638 54.840 0.006 0.000 0.818 17 L CB -1.330 40.707 42.059 -0.037 0.000 1.472 17 L HN 0.562 nan 8.230 nan 0.000 0.843 18 P HA -0.214 nan 4.420 nan 0.000 0.216 18 P C 1.539 178.839 177.300 0.000 0.000 1.150 18 P CA 1.991 65.096 63.100 0.009 0.000 0.837 18 P CB 0.205 31.916 31.700 0.018 0.000 0.786 19 A N -1.598 121.223 122.820 0.002 0.000 2.066 19 A HA -0.112 4.206 4.320 -0.003 0.000 0.218 19 A C 2.092 179.669 177.584 -0.012 0.000 1.157 19 A CA 1.191 53.225 52.037 -0.005 0.000 0.670 19 A CB -1.476 17.522 19.000 -0.005 0.000 0.804 19 A HN 0.235 nan 8.150 nan 0.000 0.453 20 c N -0.508 118.082 118.600 -0.016 0.000 2.634 20 c HA 0.107 4.675 4.570 -0.003 0.000 0.268 20 c C 2.611 176.691 174.090 -0.016 0.000 1.322 20 c CA 0.048 56.364 56.329 -0.022 0.000 1.737 20 c CB -0.821 41.670 42.510 -0.033 0.000 1.976 20 c HN 0.606 nan 8.230 nan 0.000 0.547 21 R N 2.187 122.680 120.500 -0.012 0.000 2.075 21 R HA -0.065 4.273 4.340 -0.003 0.000 0.232 21 R C -0.510 175.794 176.300 0.005 0.000 1.126 21 R CA 1.348 57.446 56.100 -0.003 0.000 0.963 21 R CB -2.469 27.817 30.300 -0.023 0.000 0.858 21 R HN 0.436 nan 8.270 nan 0.000 0.435 22 P HA -0.119 nan 4.420 nan 0.000 0.219 22 P C 1.715 179.016 177.300 0.002 0.000 1.150 22 P CA 0.756 63.854 63.100 -0.004 0.000 0.814 22 P CB -0.096 31.599 31.700 -0.009 0.000 0.787 23 L N -0.188 121.033 121.223 -0.003 0.000 2.012 23 L HA -0.142 4.196 4.340 -0.003 0.000 0.210 23 L C 2.379 179.247 176.870 -0.004 0.000 1.073 23 L CA 1.681 56.516 54.840 -0.007 0.000 0.748 23 L CB -1.639 40.410 42.059 -0.016 0.000 0.891 23 L HN -0.149 nan 8.230 nan 0.000 0.431 24 L N -0.410 120.814 121.223 0.002 0.000 2.131 24 L HA -0.159 4.179 4.340 -0.003 0.000 0.210 24 L C 2.604 179.498 176.870 0.041 0.000 1.092 24 L CA 1.646 56.483 54.840 -0.004 0.000 0.759 24 L CB -0.706 41.348 42.059 -0.008 0.000 0.903 24 L HN 0.263 nan 8.230 nan 0.000 0.435 25 R N -1.059 119.497 120.500 0.093 0.000 2.148 25 R HA -0.029 4.309 4.340 -0.003 0.000 0.223 25 R C 2.147 178.481 176.300 0.056 0.000 1.088 25 R CA 1.198 57.369 56.100 0.118 0.000 0.985 25 R CB -0.272 30.074 30.300 0.077 0.000 0.880 25 R HN 0.406 nan 8.270 nan 0.000 0.451 26 L N 0.310 121.549 121.223 0.026 0.000 2.068 26 L HA -0.129 4.209 4.340 -0.003 0.000 0.204 26 L C 2.451 179.322 176.870 0.002 0.000 1.076 26 L CA 1.252 56.099 54.840 0.011 0.000 0.753 26 L CB -0.358 41.702 42.059 0.002 0.000 0.910 26 L HN 0.140 nan 8.230 nan 0.000 0.439 27 Q N -0.321 119.474 119.800 -0.008 0.000 2.119 27 Q HA -0.200 4.138 4.340 -0.003 0.000 0.201 27 Q C 2.486 178.470 176.000 -0.027 0.000 0.972 27 Q CA 1.798 57.588 55.803 -0.021 0.000 0.847 27 Q CB -0.282 28.436 28.738 -0.033 0.000 0.903 27 Q HN 0.761 nan 8.270 nan 0.000 0.433 28 c N 0.400 118.982 118.600 -0.031 0.000 2.449 28 c HA 0.020 4.588 4.570 -0.003 0.000 0.283 28 c C 1.374 175.454 174.090 -0.018 0.000 1.453 28 c CA 0.385 56.685 56.329 -0.048 0.000 1.779 28 c CB -1.457 40.995 42.510 -0.097 0.000 1.779 28 c HN 0.515 nan 8.230 nan 0.000 0.546 29 N N -0.409 118.291 118.700 -0.000 0.000 2.291 29 N HA 0.330 5.068 4.740 -0.003 0.000 0.244 29 N C 1.011 176.521 175.510 -0.000 0.000 1.216 29 N CA 0.247 53.300 53.050 0.005 0.000 0.879 29 N CB 0.346 38.844 38.487 0.018 0.000 1.167 29 N HN 0.580 nan 8.380 nan 0.000 0.515 30 G N 0.787 109.583 108.800 -0.006 0.000 2.179 30 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.257 30 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.257 30 G C -0.027 174.869 174.900 -0.006 0.000 1.010 30 G CA 0.331 45.426 45.100 -0.008 0.000 0.736 30 G HN 0.421 nan 8.290 nan 0.000 0.513 31 S N -0.826 114.873 115.700 -0.003 0.000 2.589 31 S HA 0.361 4.829 4.470 -0.003 0.000 0.265 31 S C 0.566 175.163 174.600 -0.005 0.000 1.342 31 S CA -0.064 58.135 58.200 -0.002 0.000 1.005 31 S CB 1.145 64.346 63.200 0.001 0.000 0.909 31 S HN 0.651 nan 8.310 nan 0.000 0.555 32 Q N 1.211 121.008 119.800 -0.005 0.000 2.313 32 Q HA 0.337 4.675 4.340 -0.003 0.000 0.266 32 Q C -0.590 175.406 176.000 -0.007 0.000 0.989 32 Q CA -0.392 55.407 55.803 -0.007 0.000 0.890 32 Q CB 0.620 29.355 28.738 -0.006 0.000 1.200 32 Q HN 0.546 nan 8.270 nan 0.000 0.396 33 V N 3.745 123.653 119.914 -0.009 0.000 2.347 33 V HA 0.590 4.708 4.120 -0.003 0.000 0.280 33 V C -2.429 173.659 176.094 -0.009 0.000 1.021 33 V CA -2.150 60.145 62.300 -0.009 0.000 0.847 33 V CB 0.813 32.629 31.823 -0.012 0.000 0.990 33 V HN 0.778 nan 8.190 nan 0.000 0.444 34 P HA 0.113 nan 4.420 nan 0.000 0.264 34 P C 0.759 178.054 177.300 -0.009 0.000 1.179 34 P CA 0.115 63.211 63.100 -0.008 0.000 0.763 34 P CB 0.618 32.315 31.700 -0.006 0.000 0.806 35 E N 1.948 122.143 120.200 -0.009 0.000 2.085 35 E HA -0.202 4.146 4.350 -0.003 0.000 0.194 35 E C 1.995 178.590 176.600 -0.009 0.000 0.994 35 E CA 1.881 58.275 56.400 -0.010 0.000 0.801 35 E CB -0.821 28.874 29.700 -0.008 0.000 0.743 35 E HN 0.555 nan 8.360 nan 0.000 0.453 36 A N 1.042 123.858 122.820 -0.007 0.000 1.908 36 A HA -0.174 4.144 4.320 -0.003 0.000 0.218 36 A C 2.509 180.088 177.584 -0.008 0.000 1.181 36 A CA 2.103 54.137 52.037 -0.006 0.000 0.627 36 A CB -0.771 18.226 19.000 -0.004 0.000 0.818 36 A HN 0.239 nan 8.150 nan 0.000 0.445 37 V N -1.360 118.549 119.914 -0.009 0.000 2.591 37 V HA -0.082 4.036 4.120 -0.003 0.000 0.249 37 V C 2.131 178.216 176.094 -0.014 0.000 1.053 37 V CA 1.943 64.237 62.300 -0.010 0.000 1.068 37 V CB -0.483 31.335 31.823 -0.009 0.000 0.689 37 V HN 0.361 nan 8.190 nan 0.000 0.462 38 L N 1.210 122.425 121.223 -0.015 0.000 1.994 38 L HA -0.073 4.265 4.340 -0.003 0.000 0.208 38 L C 2.727 179.585 176.870 -0.021 0.000 1.071 38 L CA 2.586 57.415 54.840 -0.018 0.000 0.745 38 L CB -1.282 40.766 42.059 -0.018 0.000 0.892 38 L HN 0.411 nan 8.230 nan 0.000 0.431 39 R N -0.315 120.174 120.500 -0.018 0.000 2.096 39 R HA -0.197 4.141 4.340 -0.003 0.000 0.240 39 R C 1.829 178.113 176.300 -0.027 0.000 1.139 39 R CA 2.165 58.252 56.100 -0.020 0.000 0.952 39 R CB -0.626 29.666 30.300 -0.014 0.000 0.854 39 R HN 0.467 nan 8.270 nan 0.000 0.436 40 D N -0.008 120.379 120.400 -0.021 0.000 2.144 40 D HA -0.132 4.506 4.640 -0.003 0.000 0.200 40 D C 1.938 178.219 176.300 -0.032 0.000 0.978 40 D CA 1.099 55.086 54.000 -0.022 0.000 0.833 40 D CB -0.685 40.109 40.800 -0.010 0.000 0.961 40 D HN 0.297 nan 8.370 nan 0.000 0.470 41 c N 0.381 118.964 118.600 -0.030 0.000 2.432 41 c HA -0.159 4.409 4.570 -0.003 0.000 0.277 41 c C 3.041 177.102 174.090 -0.050 0.000 1.249 41 c CA 0.746 57.055 56.329 -0.034 0.000 1.725 41 c CB -1.105 41.388 42.510 -0.029 0.000 2.028 41 c HN 0.406 nan 8.230 nan 0.000 0.477 42 c N 0.679 119.249 118.600 -0.049 0.000 2.429 42 c HA -0.120 4.448 4.570 -0.003 0.000 0.277 42 c C 2.684 176.713 174.090 -0.101 0.000 1.262 42 c CA 1.675 57.970 56.329 -0.057 0.000 1.733 42 c CB -1.760 40.727 42.510 -0.039 0.000 2.010 42 c HN 0.852 nan 8.230 nan 0.000 0.483 43 Q N 1.132 120.857 119.800 -0.124 0.000 2.096 43 Q HA -0.262 4.076 4.340 -0.003 0.000 0.204 43 Q C 2.024 177.766 176.000 -0.430 0.000 0.982 43 Q CA 2.073 57.733 55.803 -0.237 0.000 0.850 43 Q CB -0.458 28.192 28.738 -0.147 0.000 0.901 43 Q HN 0.711 nan 8.270 nan 0.000 0.422 44 Q N -0.326 119.341 119.800 -0.220 0.000 2.046 44 Q HA -0.068 4.270 4.340 -0.003 0.000 0.200 44 Q C 2.182 178.123 176.000 -0.098 0.000 0.975 44 Q CA 1.456 57.180 55.803 -0.132 0.000 0.836 44 Q CB -0.089 28.634 28.738 -0.026 0.000 0.896 44 Q HN 0.489 nan 8.270 nan 0.000 0.428 45 L N -0.113 121.059 121.223 -0.085 0.000 2.042 45 L HA -0.236 4.102 4.340 -0.003 0.000 0.210 45 L C 2.420 179.265 176.870 -0.042 0.000 1.076 45 L CA 1.074 55.884 54.840 -0.049 0.000 0.749 45 L CB -0.539 41.494 42.059 -0.043 0.000 0.893 45 L HN 0.285 nan 8.230 nan 0.000 0.432 46 A N -0.702 122.054 122.820 -0.106 0.000 1.948 46 A HA -0.274 4.044 4.320 -0.003 0.000 0.220 46 A C 1.887 179.492 177.584 0.034 0.000 1.177 46 A CA 1.868 53.865 52.037 -0.067 0.000 0.636 46 A CB -1.002 17.927 19.000 -0.119 0.000 0.815 46 A HN 0.594 nan 8.150 nan 0.000 0.449 47 H N -1.345 117.751 119.070 0.043 0.000 2.495 47 H HA 0.209 4.764 4.556 -0.002 0.000 0.287 47 H C 0.149 175.519 175.328 0.069 0.000 1.033 47 H CA -0.057 56.022 56.048 0.052 0.000 1.307 47 H CB 0.021 29.814 29.762 0.052 0.000 1.401 47 H HN 0.397 nan 8.280 nan 0.000 0.555 48 I N 1.310 121.992 120.570 0.185 0.000 2.519 48 I HA -0.020 4.148 4.170 -0.003 0.000 0.287 48 I C 0.770 176.972 176.117 0.141 0.000 1.047 48 I CA -0.549 60.850 61.300 0.166 0.000 1.381 48 I CB 1.298 39.383 38.000 0.142 0.000 1.417 48 I HN 0.141 nan 8.210 nan 0.000 0.540 49 S N 4.196 119.994 115.700 0.162 0.000 2.573 49 S HA 0.020 4.488 4.470 -0.003 0.000 0.277 49 S C 1.065 175.769 174.600 0.173 0.000 1.346 49 S CA -0.178 58.130 58.200 0.180 0.000 1.034 49 S CB 0.754 64.080 63.200 0.210 0.000 0.879 49 S HN 0.713 nan 8.310 nan 0.000 0.528 50 E N 1.676 121.971 120.200 0.158 0.000 2.187 50 E HA -0.188 4.160 4.350 -0.003 0.000 0.199 50 E C 0.985 177.558 176.600 -0.045 0.000 1.004 50 E CA 1.958 58.368 56.400 0.017 0.000 0.813 50 E CB -0.178 29.485 29.700 -0.062 0.000 0.736 50 E HN 0.897 nan 8.360 nan 0.000 0.468 51 W N -0.825 120.475 121.300 -0.002 0.000 2.519 51 W HA -0.052 4.604 4.660 -0.005 0.000 0.266 51 W C 1.792 178.318 176.519 0.012 0.000 1.253 51 W CA 0.194 57.538 57.345 -0.002 0.000 1.274 51 W CB -0.063 29.397 29.460 0.000 0.000 1.114 51 W HN 0.089 nan 8.180 nan 0.000 0.596 52 c N -1.160 117.575 118.600 0.226 0.000 3.336 52 c HA 0.235 4.803 4.570 -0.003 0.000 0.291 52 c C 2.226 176.361 174.090 0.076 0.000 1.363 52 c CA -0.568 55.874 56.329 0.189 0.000 1.737 52 c CB -0.677 42.004 42.510 0.284 0.000 2.274 52 c HN 0.245 nan 8.230 nan 0.000 0.663 53 R N 0.204 120.722 120.500 0.031 0.000 2.115 53 R HA -0.118 4.220 4.340 -0.003 0.000 0.230 53 R C 1.790 178.050 176.300 -0.067 0.000 1.111 53 R CA 1.536 57.618 56.100 -0.030 0.000 0.976 53 R CB -0.340 29.947 30.300 -0.022 0.000 0.870 53 R HN 0.521 nan 8.270 nan 0.000 0.445 54 c N -0.826 117.752 118.600 -0.038 0.000 2.467 54 c HA 0.063 4.631 4.570 -0.003 0.000 0.279 54 c C 2.679 176.769 174.090 0.000 0.000 1.347 54 c CA 0.567 56.886 56.329 -0.015 0.000 1.748 54 c CB -0.969 41.541 42.510 0.000 0.000 1.977 54 c HN 0.669 nan 8.230 nan 0.000 0.501 55 G N 0.780 109.570 108.800 -0.017 0.000 2.418 55 G HA2 -0.063 3.895 3.960 -0.003 0.000 0.217 55 G HA3 -0.063 3.895 3.960 -0.003 0.000 0.217 55 G C 1.873 176.586 174.900 -0.311 0.000 1.158 55 G CA 1.050 46.141 45.100 -0.014 0.000 0.771 55 G HN 0.587 nan 8.290 nan 0.000 0.545 56 A N 0.438 122.834 122.820 -0.707 0.000 1.933 56 A HA 0.112 4.430 4.320 -0.003 0.000 0.218 56 A C 2.427 179.751 177.584 -0.433 0.000 1.175 56 A CA 1.233 52.611 52.037 -1.098 0.000 0.628 56 A CB -0.367 18.134 19.000 -0.831 0.000 0.814 56 A HN 0.358 nan 8.150 nan 0.000 0.444 57 L N -2.498 118.593 121.223 -0.220 0.000 2.109 57 L HA -0.148 4.190 4.340 -0.003 0.000 0.207 57 L C 2.527 179.353 176.870 -0.073 0.000 1.086 57 L CA 1.416 56.185 54.840 -0.117 0.000 0.760 57 L CB -0.524 41.490 42.059 -0.075 0.000 0.910 57 L HN 0.546 nan 8.230 nan 0.000 0.437 58 Y N 0.028 120.270 120.300 -0.097 0.000 2.114 58 Y HA -0.345 4.201 4.550 -0.006 0.000 0.284 58 Y C 3.066 178.966 175.900 0.000 0.000 1.143 58 Y CA 1.928 60.019 58.100 -0.015 0.000 1.135 58 Y CB -0.331 38.160 38.460 0.052 0.000 0.980 58 Y HN 0.120 nan 8.280 nan 0.000 0.499 59 S N -0.014 115.816 115.700 0.216 0.000 2.365 59 S HA -0.323 4.145 4.470 -0.003 0.000 0.225 59 S C 2.243 176.874 174.600 0.052 0.000 1.039 59 S CA 1.852 60.162 58.200 0.182 0.000 1.033 59 S CB -0.619 62.718 63.200 0.229 0.000 0.887 59 S HN 0.659 nan 8.310 nan 0.000 0.447 60 M N 0.232 119.811 119.600 -0.036 0.000 2.080 60 M HA -0.118 4.360 4.480 -0.003 0.000 0.260 60 M C 2.116 178.362 176.300 -0.091 0.000 1.068 60 M CA 1.780 57.049 55.300 -0.052 0.000 1.109 60 M CB -0.348 32.208 32.600 -0.074 0.000 1.342 60 M HN 0.483 nan 8.290 nan 0.000 0.405 61 L N 0.908 122.019 121.223 -0.187 0.000 2.046 61 L HA -0.214 4.124 4.340 -0.003 0.000 0.208 61 L C 1.821 178.501 176.870 -0.317 0.000 1.077 61 L CA 2.468 57.122 54.840 -0.310 0.000 0.747 61 L CB -1.004 40.738 42.059 -0.527 0.000 0.896 61 L HN 0.410 nan 8.230 nan 0.000 0.432 62 D N -1.356 118.863 120.400 -0.300 0.000 2.117 62 D HA -0.176 4.462 4.640 -0.003 0.000 0.197 62 D C 2.106 178.467 176.300 0.101 0.000 0.987 62 D CA 1.509 55.509 54.000 0.000 0.000 0.829 62 D CB 0.059 40.980 40.800 0.201 0.000 0.961 62 D HN 0.407 nan 8.370 nan 0.000 0.460 63 S N -0.514 115.217 115.700 0.051 0.000 2.359 63 S HA -0.191 4.277 4.470 -0.003 0.000 0.224 63 S C 2.076 176.670 174.600 -0.010 0.000 1.035 63 S CA 1.184 59.405 58.200 0.035 0.000 1.018 63 S CB -0.300 62.915 63.200 0.024 0.000 0.876 63 S HN 0.356 nan 8.310 nan 0.000 0.448 64 M N -0.392 119.174 119.600 -0.058 0.000 2.117 64 M HA -0.104 4.374 4.480 -0.003 0.000 0.262 64 M C 1.843 178.058 176.300 -0.141 0.000 1.065 64 M CA 1.489 56.686 55.300 -0.171 0.000 1.114 64 M CB -0.448 32.017 32.600 -0.225 0.000 1.361 64 M HN 0.265 nan 8.290 nan 0.000 0.408 65 Y N 0.170 120.500 120.300 0.050 0.000 2.314 65 Y HA -0.106 4.442 4.550 -0.004 0.000 0.293 65 Y C 2.276 178.283 175.900 0.178 0.000 1.129 65 Y CA 1.189 59.381 58.100 0.154 0.000 1.201 65 Y CB -0.275 38.312 38.460 0.212 0.000 0.999 65 Y HN 0.072 nan 8.280 nan 0.000 0.541 66 K N -0.500 120.033 120.400 0.223 0.000 2.365 66 K HA -0.082 4.236 4.320 -0.003 0.000 0.197 66 K C 1.884 178.355 176.600 -0.214 0.000 1.042 66 K CA 0.653 56.986 56.287 0.076 0.000 0.987 66 K CB 0.242 32.801 32.500 0.099 0.000 0.779 66 K HN 0.023 nan 8.250 nan 0.000 0.484 67 E N 0.325 120.395 120.200 -0.217 0.000 2.075 67 E HA -0.078 4.270 4.350 -0.003 0.000 0.190 67 E C -0.228 176.068 176.600 -0.507 0.000 0.969 67 E CA 0.804 57.014 56.400 -0.317 0.000 0.815 67 E CB -0.099 29.504 29.700 -0.162 0.000 0.776 67 E HN 0.384 nan 8.360 nan 0.000 0.457 79 A N -0.650 122.088 122.820 -0.136 0.000 2.067 79 A HA 0.423 4.741 4.320 -0.003 0.000 0.219 79 A C 0.392 177.358 177.584 -1.029 0.000 1.158 79 A CA 1.105 52.773 52.037 -0.615 0.000 0.661 79 A CB -0.313 18.155 19.000 -0.886 0.000 0.801 79 A HN 0.700 nan 8.150 nan 0.000 0.452 80 F N -0.141 119.782 119.950 -0.046 0.000 2.691 80 F HA 0.371 4.895 4.527 -0.005 0.000 0.371 80 F C -2.755 173.039 175.800 -0.011 0.000 1.159 80 F CA -3.071 54.897 58.000 -0.054 0.000 1.174 80 F CB 1.000 39.953 39.000 -0.079 0.000 1.419 80 F HN -0.105 nan 8.300 nan 0.000 0.514 81 P HA 0.223 nan 4.420 nan 0.000 0.267 81 P C 0.057 177.398 177.300 0.069 0.000 1.209 81 P CA 0.077 63.208 63.100 0.053 0.000 0.763 81 P CB 0.522 32.231 31.700 0.015 0.000 0.816 82 R N -0.764 119.773 120.500 0.062 0.000 3.936 82 R HA -0.141 4.197 4.340 -0.003 0.000 0.366 82 R C -0.648 175.686 176.300 0.056 0.000 1.158 82 R CA 0.565 56.695 56.100 0.049 0.000 0.969 82 R CB -2.476 27.845 30.300 0.034 0.000 1.504 82 R HN 0.474 nan 8.270 nan 0.000 0.538 83 c N 0.692 119.345 118.600 0.087 0.000 2.456 83 c HA 0.490 5.058 4.570 -0.003 0.000 0.325 83 c C 0.661 174.795 174.090 0.075 0.000 1.217 83 c CA -0.921 55.453 56.329 0.074 0.000 1.687 83 c CB 1.486 44.048 42.510 0.087 0.000 2.270 83 c HN 0.277 nan 8.230 nan 0.000 0.499 84 R N 1.829 122.351 120.500 0.037 0.000 2.390 84 R HA 0.250 4.588 4.340 -0.003 0.000 0.291 84 R C 1.487 177.808 176.300 0.035 0.000 1.070 84 R CA -0.579 55.544 56.100 0.037 0.000 1.014 84 R CB 0.668 30.978 30.300 0.017 0.000 1.007 84 R HN 0.663 nan 8.270 nan 0.000 0.466 85 R N 2.444 122.983 120.500 0.066 0.000 2.133 85 R HA -0.269 4.069 4.340 -0.003 0.000 0.245 85 R C 1.222 177.539 176.300 0.028 0.000 1.137 85 R CA 2.430 58.575 56.100 0.075 0.000 0.947 85 R CB -0.057 30.272 30.300 0.048 0.000 0.865 85 R HN 0.663 nan 8.270 nan 0.000 0.437 86 E N -0.158 120.049 120.200 0.011 0.000 2.051 86 E HA -0.159 4.189 4.350 -0.003 0.000 0.192 86 E C 2.003 178.592 176.600 -0.019 0.000 0.991 86 E CA 1.507 57.907 56.400 0.000 0.000 0.799 86 E CB -0.603 29.096 29.700 -0.000 0.000 0.748 86 E HN 0.406 nan 8.360 nan 0.000 0.449 87 V N -0.801 119.096 119.914 -0.029 0.000 2.548 87 V HA -0.137 3.981 4.120 -0.003 0.000 0.249 87 V C 2.024 178.060 176.094 -0.096 0.000 1.055 87 V CA 1.098 63.369 62.300 -0.048 0.000 1.065 87 V CB -0.447 31.354 31.823 -0.037 0.000 0.681 87 V HN 0.151 nan 8.190 nan 0.000 0.462 88 V N 2.313 122.143 119.914 -0.140 0.000 2.255 88 V HA -0.292 3.826 4.120 -0.003 0.000 0.247 88 V C 2.860 178.800 176.094 -0.256 0.000 1.051 88 V CA 3.005 65.121 62.300 -0.307 0.000 1.018 88 V CB -0.959 30.558 31.823 -0.510 0.000 0.641 88 V HN 0.859 nan 8.190 nan 0.000 0.445 89 K N -0.378 119.943 120.400 -0.131 0.000 2.296 89 K HA -0.068 4.250 4.320 -0.003 0.000 0.200 89 K C 2.036 178.601 176.600 -0.058 0.000 1.048 89 K CA 1.042 57.280 56.287 -0.082 0.000 0.966 89 K CB -0.293 32.223 32.500 0.026 0.000 0.754 89 K HN 0.286 nan 8.250 nan 0.000 0.466 90 L N 2.205 123.397 121.223 -0.052 0.000 2.093 90 L HA -0.070 4.268 4.340 -0.003 0.000 0.208 90 L C 2.026 178.864 176.870 -0.054 0.000 1.085 90 L CA 1.790 56.607 54.840 -0.039 0.000 0.755 90 L CB -0.560 41.481 42.059 -0.031 0.000 0.904 90 L HN 0.262 nan 8.230 nan 0.000 0.435 91 T N -0.823 113.682 114.554 -0.082 0.000 2.777 91 T HA -0.128 4.220 4.350 -0.003 0.000 0.266 91 T C 1.921 176.566 174.700 -0.092 0.000 1.040 91 T CA 1.159 63.207 62.100 -0.086 0.000 1.141 91 T CB -0.425 68.378 68.868 -0.107 0.000 0.868 91 T HN 0.416 nan 8.240 nan 0.000 0.444 92 A N 1.573 124.316 122.820 -0.128 0.000 1.933 92 A HA 0.156 4.474 4.320 -0.003 0.000 0.218 92 A C 2.576 180.116 177.584 -0.073 0.000 1.175 92 A CA 1.713 53.677 52.037 -0.122 0.000 0.628 92 A CB -1.007 17.884 19.000 -0.182 0.000 0.814 92 A HN 0.510 nan 8.150 nan 0.000 0.444 93 A N -0.180 122.609 122.820 -0.052 0.000 2.121 93 A HA 0.077 4.395 4.320 -0.003 0.000 0.218 93 A C 1.954 179.532 177.584 -0.010 0.000 1.154 93 A CA 1.802 53.829 52.037 -0.017 0.000 0.679 93 A CB -0.476 18.524 19.000 0.000 0.000 0.795 93 A HN 1.017 nan 8.150 nan 0.000 0.458 94 S N -1.696 113.992 115.700 -0.020 0.000 2.730 94 S HA 0.302 4.770 4.470 -0.003 0.000 0.244 94 S C 1.152 175.746 174.600 -0.011 0.000 1.022 94 S CA -0.090 58.106 58.200 -0.007 0.000 1.014 94 S CB -0.513 62.679 63.200 -0.013 0.000 0.963 94 S HN 0.364 nan 8.310 nan 0.000 0.540 95 I N 1.832 122.388 120.570 -0.023 0.000 2.361 95 I HA -0.154 4.014 4.170 -0.003 0.000 0.251 95 I C 2.771 178.884 176.117 -0.007 0.000 1.133 95 I CA 1.511 62.796 61.300 -0.025 0.000 1.413 95 I CB -0.273 37.704 38.000 -0.038 0.000 1.073 95 I HN 0.372 nan 8.210 nan 0.000 0.424 96 T N -0.127 114.432 114.554 0.008 0.000 2.985 96 T HA 0.007 4.355 4.350 -0.003 0.000 0.266 96 T C 1.867 176.629 174.700 0.102 0.000 1.076 96 T CA 1.195 63.317 62.100 0.037 0.000 1.135 96 T CB 0.037 68.917 68.868 0.021 0.000 0.890 96 T HN 0.432 nan 8.240 nan 0.000 0.480 97 A N 0.986 123.857 122.820 0.085 0.000 1.897 97 A HA 0.023 4.341 4.320 -0.003 0.000 0.215 97 A C 2.524 180.092 177.584 -0.028 0.000 1.181 97 A CA 1.718 53.789 52.037 0.057 0.000 0.620 97 A CB -1.034 17.978 19.000 0.020 0.000 0.821 97 A HN 0.582 nan 8.150 nan 0.000 0.443 98 V N -2.140 117.761 119.914 -0.023 0.000 2.626 98 V HA -0.191 3.927 4.120 -0.003 0.000 0.252 98 V C 2.007 178.084 176.094 -0.027 0.000 1.067 98 V CA 2.089 64.367 62.300 -0.037 0.000 1.081 98 V CB -1.401 30.402 31.823 -0.033 0.000 0.686 98 V HN 0.532 nan 8.190 nan 0.000 0.468 99 c N 1.327 119.924 118.600 -0.005 0.000 2.522 99 c HA 0.279 4.847 4.570 -0.003 0.000 0.271 99 c C 1.467 175.574 174.090 0.029 0.000 1.425 99 c CA 0.160 56.492 56.329 0.005 0.000 1.751 99 c CB -1.647 40.867 42.510 0.006 0.000 1.775 99 c HN 0.760 nan 8.230 nan 0.000 0.557 100 R N -1.059 119.465 120.500 0.040 0.000 3.416 100 R HA -0.195 4.143 4.340 -0.003 0.000 0.263 100 R C -1.023 175.440 176.300 0.272 0.000 1.053 100 R CA 0.413 56.571 56.100 0.097 0.000 0.705 100 R CB -2.182 28.121 30.300 0.005 0.000 1.124 100 R HN 0.334 nan 8.270 nan 0.000 0.444 101 L N 2.202 123.574 121.223 0.248 0.000 2.276 101 L HA 0.440 4.778 4.340 -0.003 0.000 0.286 101 L C -1.623 175.262 176.870 0.025 0.000 1.024 101 L CA -2.312 52.603 54.840 0.126 0.000 0.826 101 L CB 1.281 43.370 42.059 0.050 0.000 1.211 101 L HN -0.042 nan 8.230 nan 0.000 0.422 102 P HA 0.337 nan 4.420 nan 0.000 0.272 102 P C -0.694 176.439 177.300 -0.278 0.000 1.223 102 P CA -0.276 62.510 63.100 -0.523 0.000 0.784 102 P CB 1.183 32.534 31.700 -0.581 0.000 0.923 103 I N -0.542 119.850 120.570 -0.296 0.000 2.892 103 I HA 0.647 4.815 4.170 -0.003 0.000 0.306 103 I C -0.439 175.483 176.117 -0.325 0.000 1.078 103 I CA -1.446 59.712 61.300 -0.237 0.000 1.032 103 I CB 2.046 39.950 38.000 -0.159 0.000 1.229 103 I HN 0.139 nan 8.210 nan 0.000 0.435 104 V N 4.366 124.014 119.914 -0.442 0.000 2.394 104 V HA 0.415 4.533 4.120 -0.003 0.000 0.282 104 V C 0.704 176.538 176.094 -0.433 0.000 1.031 104 V CA -0.148 61.807 62.300 -0.575 0.000 0.881 104 V CB 1.412 32.562 31.823 -1.121 0.000 0.982 104 V HN 0.798 nan 8.190 nan 0.000 0.451 105 V N 4.745 124.477 119.914 -0.302 0.000 2.358 105 V HA 0.035 4.153 4.120 -0.003 0.000 0.246 105 V C 0.966 176.967 176.094 -0.155 0.000 1.047 105 V CA 2.317 64.508 62.300 -0.182 0.000 1.035 105 V CB -1.077 30.670 31.823 -0.127 0.000 0.658 105 V HN 1.188 nan 8.190 nan 0.000 0.452 106 D N -3.232 117.058 120.400 -0.184 0.000 3.650 106 D HA 0.340 4.978 4.640 -0.003 0.000 0.341 106 D C 0.844 177.110 176.300 -0.057 0.000 1.479 106 D CA 0.115 54.058 54.000 -0.095 0.000 0.963 106 D CB 0.551 41.332 40.800 -0.031 0.000 1.449 106 D HN -0.032 nan 8.370 nan 0.000 0.601 107 A N -0.091 122.779 122.820 0.082 0.000 2.019 107 A HA -0.048 4.270 4.320 -0.003 0.000 0.219 107 A C 1.968 179.647 177.584 0.157 0.000 1.164 107 A CA 2.667 54.826 52.037 0.202 0.000 0.644 107 A CB -1.297 17.787 19.000 0.139 0.000 0.805 107 A HN 0.709 nan 8.150 nan 0.000 0.449 108 S N -1.414 114.319 115.700 0.056 0.000 2.400 108 S HA 0.155 4.623 4.470 -0.003 0.000 0.232 108 S C 1.711 176.329 174.600 0.030 0.000 1.025 108 S CA 1.506 59.726 58.200 0.034 0.000 0.993 108 S CB -0.820 62.377 63.200 -0.005 0.000 0.808 108 S HN 1.990 nan 8.310 nan 0.000 0.478 109 G N 0.842 109.612 108.800 -0.050 0.000 2.157 109 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.248 109 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.248 109 G C -0.485 174.312 174.900 -0.172 0.000 0.979 109 G CA 0.006 45.028 45.100 -0.130 0.000 0.650 109 G HN 0.545 nan 8.290 nan 0.000 0.529 110 D N 1.181 121.492 120.400 -0.148 0.000 2.487 110 D HA 0.456 5.094 4.640 -0.003 0.000 0.243 110 D C 1.099 177.284 176.300 -0.192 0.000 1.154 110 D CA 1.351 55.272 54.000 -0.131 0.000 0.876 110 D CB 0.930 41.673 40.800 -0.096 0.000 1.161 110 D HN 0.505 nan 8.370 nan 0.000 0.478 111 G N 0.150 108.847 108.800 -0.171 0.000 2.477 111 G HA2 0.688 4.646 3.960 -0.003 0.000 0.304 111 G HA3 0.688 4.646 3.960 -0.003 0.000 0.304 111 G C -0.757 174.033 174.900 -0.184 0.000 1.175 111 G CA -0.035 44.935 45.100 -0.216 0.000 0.907 111 G HN 0.623 nan 8.290 nan 0.000 0.509 112 A N -0.674 122.003 122.820 -0.239 0.000 2.493 112 A HA 0.665 4.983 4.320 -0.003 0.000 0.300 112 A C -1.325 176.089 177.584 -0.284 0.000 1.152 112 A CA -0.554 51.384 52.037 -0.165 0.000 0.643 112 A CB 0.234 19.186 19.000 -0.080 0.000 1.316 112 A HN 0.691 nan 8.150 nan 0.000 0.469 113 Y N -0.977 119.294 120.300 -0.049 0.000 2.641 113 Y HA 0.530 5.078 4.550 -0.003 0.000 0.248 113 Y C 0.071 175.946 175.900 -0.040 0.000 1.170 113 Y CA 0.033 58.107 58.100 -0.043 0.000 1.201 113 Y CB 1.587 40.026 38.460 -0.035 0.000 1.232 113 Y HN 0.390 nan 8.280 nan 0.000 0.537 114 V N -0.198 119.756 119.914 0.066 0.000 2.808 114 V HA 0.322 4.440 4.120 -0.003 0.000 0.308 114 V C -1.103 174.995 176.094 0.007 0.000 1.099 114 V CA -1.002 61.322 62.300 0.041 0.000 0.920 114 V CB 1.976 33.827 31.823 0.046 0.000 1.014 114 V HN 0.151 nan 8.190 nan 0.000 0.425 115 c N 5.741 124.347 118.600 0.010 0.000 2.176 115 c HA 0.288 4.856 4.570 -0.003 0.000 0.329 115 c C 1.575 175.686 174.090 0.035 0.000 1.113 115 c CA -0.904 55.434 56.329 0.015 0.000 1.562 115 c CB -0.224 42.300 42.510 0.023 0.000 2.040 115 c HN 1.048 nan 8.230 nan 0.000 0.460 116 K N 1.920 122.337 120.400 0.027 0.000 2.148 116 K HA -0.132 4.186 4.320 -0.003 0.000 0.204 116 K C 1.296 177.939 176.600 0.072 0.000 1.050 116 K CA 1.909 58.218 56.287 0.037 0.000 0.942 116 K CB -0.067 32.444 32.500 0.018 0.000 0.724 116 K HN 0.676 nan 8.250 nan 0.000 0.446 117 D N 1.837 122.287 120.400 0.084 0.000 2.144 117 D HA -0.155 4.483 4.640 -0.003 0.000 0.199 117 D C 2.041 178.528 176.300 0.312 0.000 0.984 117 D CA 1.142 55.227 54.000 0.142 0.000 0.834 117 D CB -0.553 40.286 40.800 0.065 0.000 0.955 117 D HN 0.194 nan 8.370 nan 0.000 0.465 118 V N 1.461 121.537 119.914 0.271 0.000 2.453 118 V HA -0.103 4.015 4.120 -0.003 0.000 0.247 118 V C 2.855 179.033 176.094 0.140 0.000 1.048 118 V CA 1.508 63.946 62.300 0.230 0.000 1.049 118 V CB -0.824 31.060 31.823 0.102 0.000 0.672 118 V HN 0.352 nan 8.190 nan 0.000 0.457 119 A N -0.103 122.777 122.820 0.100 0.000 2.070 119 A HA 0.069 4.387 4.320 -0.003 0.000 0.220 119 A C 2.111 179.748 177.584 0.089 0.000 1.159 119 A CA 1.668 53.745 52.037 0.068 0.000 0.656 119 A CB -0.375 18.650 19.000 0.041 0.000 0.800 119 A HN 0.583 nan 8.150 nan 0.000 0.453 120 A N -2.088 120.806 122.820 0.123 0.000 2.387 120 A HA 0.370 4.688 4.320 -0.003 0.000 0.234 120 A C 0.517 178.181 177.584 0.132 0.000 1.253 120 A CA -0.570 51.530 52.037 0.106 0.000 0.894 120 A CB -0.535 18.515 19.000 0.083 0.000 0.963 120 A HN 0.481 nan 8.150 nan 0.000 0.508 121 Y N 1.691 122.036 120.300 0.076 0.000 2.969 121 Y HA 0.079 4.626 4.550 -0.004 0.000 0.339 121 Y C -1.729 174.172 175.900 0.003 0.000 1.272 121 Y CA -0.407 57.715 58.100 0.035 0.000 1.577 121 Y CB 0.834 39.211 38.460 -0.139 0.000 1.234 121 Y HN 0.161 nan 8.280 nan 0.000 0.590 122 P HA 0.124 nan 4.420 nan 0.000 0.269 122 P C -0.220 176.915 177.300 -0.275 0.000 1.478 122 P CA 0.297 62.774 63.100 -1.038 0.000 1.045 122 P CB 0.632 31.747 31.700 -0.974 0.000 1.512 123 D N 0.315 120.659 120.400 -0.094 0.000 2.306 123 D HA 0.080 4.718 4.640 -0.003 0.000 0.239 123 D C 1.170 177.500 176.300 0.051 0.000 1.105 123 D CA 0.438 54.431 54.000 -0.012 0.000 0.950 123 D CB -0.357 40.434 40.800 -0.015 0.000 1.036 123 D HN 0.049 nan 8.370 nan 0.000 0.428 124 A N 0.000 122.868 122.820 0.080 0.000 2.254 124 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 124 A CA 0.000 52.068 52.037 0.051 0.000 0.836 124 A CB 0.000 19.031 19.000 0.052 0.000 0.831 124 A HN 0.000 nan 8.150 nan 0.000 0.486