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 2peg_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSDKDKAAV RALWSKIGKS ADAIGNDALS RMIVVYPQTK TYFSHWPDVT DATA SEQUENCE PGSPHIKAHG KKVMGGIALA VSKIDDLKTG LMELSEQHAY KLRVDPANFK DATA SEQUENCE ILNHCILVVI STMFPKEFTP EAHVSLDKFL SGVALALAER YR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.615 174.600 0.025 0.000 1.055 1 S CA 0.000 58.208 58.200 0.013 0.000 1.107 1 S CB 0.000 63.206 63.200 0.009 0.000 0.593 2 L N 3.327 124.572 121.223 0.036 0.000 2.313 2 L HA 0.508 4.843 4.340 -0.009 0.000 0.282 2 L C 1.098 177.990 176.870 0.036 0.000 1.092 2 L CA -0.365 54.505 54.840 0.051 0.000 0.831 2 L CB 1.125 43.233 42.059 0.082 0.000 1.159 2 L HN 0.943 nan 8.230 nan 0.000 0.442 3 S N 0.604 116.323 115.700 0.030 0.000 2.681 3 S HA 0.179 4.644 4.470 -0.009 0.000 0.270 3 S C 0.601 175.213 174.600 0.019 0.000 1.209 3 S CA -0.801 57.412 58.200 0.021 0.000 0.988 3 S CB 1.359 64.568 63.200 0.016 0.000 1.006 3 S HN 0.574 nan 8.310 nan 0.000 0.558 4 D N 0.492 120.900 120.400 0.013 0.000 2.178 4 D HA -0.094 4.541 4.640 -0.009 0.000 0.201 4 D C 1.718 178.022 176.300 0.008 0.000 0.980 4 D CA 1.229 55.235 54.000 0.010 0.000 0.842 4 D CB -0.239 40.565 40.800 0.007 0.000 0.948 4 D HN 0.707 nan 8.370 nan 0.000 0.472 5 K N 0.651 121.056 120.400 0.008 0.000 2.026 5 K HA -0.161 4.154 4.320 -0.009 0.000 0.208 5 K C 1.345 177.950 176.600 0.008 0.000 1.048 5 K CA 1.394 57.685 56.287 0.006 0.000 0.929 5 K CB 0.133 32.636 32.500 0.006 0.000 0.713 5 K HN -0.047 nan 8.250 nan 0.000 0.439 6 D N 0.763 121.173 120.400 0.016 0.000 2.117 6 D HA -0.138 4.497 4.640 -0.009 0.000 0.197 6 D C 1.827 178.133 176.300 0.009 0.000 0.987 6 D CA 1.275 55.289 54.000 0.024 0.000 0.829 6 D CB 0.014 40.843 40.800 0.048 0.000 0.961 6 D HN 0.292 nan 8.370 nan 0.000 0.460 7 K N 0.762 121.168 120.400 0.010 0.000 2.057 7 K HA -0.044 4.271 4.320 -0.009 0.000 0.207 7 K C 2.186 178.768 176.600 -0.030 0.000 1.049 7 K CA 1.113 57.394 56.287 -0.010 0.000 0.931 7 K CB -0.073 32.431 32.500 0.007 0.000 0.714 7 K HN 0.007 nan 8.250 nan 0.000 0.440 8 A N 1.550 124.361 122.820 -0.014 0.000 1.902 8 A HA -0.117 4.198 4.320 -0.009 0.000 0.217 8 A C 2.378 179.951 177.584 -0.018 0.000 1.181 8 A CA 1.837 53.865 52.037 -0.014 0.000 0.623 8 A CB -0.690 18.307 19.000 -0.006 0.000 0.818 8 A HN 0.334 nan 8.150 nan 0.000 0.443 9 A N -0.599 122.212 122.820 -0.016 0.000 1.902 9 A HA 0.021 4.336 4.320 -0.009 0.000 0.217 9 A C 2.223 179.791 177.584 -0.026 0.000 1.181 9 A CA 1.760 53.791 52.037 -0.011 0.000 0.623 9 A CB -0.859 18.142 19.000 0.002 0.000 0.818 9 A HN 0.379 nan 8.150 nan 0.000 0.443 10 V N 0.074 119.944 119.914 -0.074 0.000 2.358 10 V HA -0.254 3.860 4.120 -0.009 0.000 0.246 10 V C 2.618 178.642 176.094 -0.116 0.000 1.047 10 V CA 2.179 64.376 62.300 -0.171 0.000 1.035 10 V CB -0.841 30.720 31.823 -0.437 0.000 0.658 10 V HN 0.527 nan 8.190 nan 0.000 0.452 11 R N 0.341 120.791 120.500 -0.084 0.000 2.081 11 R HA -0.111 4.224 4.340 -0.009 0.000 0.235 11 R C 2.441 178.755 176.300 0.022 0.000 1.131 11 R CA 1.473 57.566 56.100 -0.013 0.000 0.960 11 R CB -0.620 29.672 30.300 -0.012 0.000 0.856 11 R HN 0.532 nan 8.270 nan 0.000 0.436 12 A N 1.298 124.117 122.820 -0.002 0.000 1.902 12 A HA -0.150 4.165 4.320 -0.009 0.000 0.217 12 A C 2.107 179.681 177.584 -0.015 0.000 1.181 12 A CA 1.044 53.077 52.037 -0.008 0.000 0.623 12 A CB -0.435 18.560 19.000 -0.008 0.000 0.818 12 A HN 0.235 nan 8.150 nan 0.000 0.443 13 L N -1.161 120.064 121.223 0.003 0.000 2.027 13 L HA -0.115 4.220 4.340 -0.009 0.000 0.206 13 L C 2.299 179.149 176.870 -0.034 0.000 1.074 13 L CA 1.956 56.793 54.840 -0.005 0.000 0.745 13 L CB -0.632 41.461 42.059 0.057 0.000 0.898 13 L HN 0.676 nan 8.230 nan 0.000 0.433 14 W N -0.418 120.779 121.300 -0.172 0.000 2.363 14 W HA -0.252 4.404 4.660 -0.007 0.000 0.296 14 W C 2.631 179.059 176.519 -0.153 0.000 1.212 14 W CA 1.457 58.695 57.345 -0.179 0.000 1.260 14 W CB -0.194 29.161 29.460 -0.176 0.000 1.131 14 W HN 0.419 nan 8.180 nan 0.000 0.530 15 S N 0.725 116.358 115.700 -0.113 0.000 2.370 15 S HA -0.228 4.237 4.470 -0.009 0.000 0.226 15 S C 1.735 176.184 174.600 -0.251 0.000 1.033 15 S CA 1.925 60.025 58.200 -0.167 0.000 1.011 15 S CB -0.195 62.963 63.200 -0.070 0.000 0.852 15 S HN 0.324 nan 8.310 nan 0.000 0.457 16 K N 0.613 120.865 120.400 -0.247 0.000 2.076 16 K HA 0.143 4.458 4.320 -0.009 0.000 0.204 16 K C 2.069 178.393 176.600 -0.460 0.000 1.051 16 K CA 1.517 57.645 56.287 -0.265 0.000 0.949 16 K CB -0.233 32.154 32.500 -0.188 0.000 0.726 16 K HN 0.690 nan 8.250 nan 0.000 0.443 17 I N -3.214 116.934 120.570 -0.703 0.000 3.941 17 I HA 0.244 4.408 4.170 -0.009 0.000 0.321 17 I C 1.838 177.411 176.117 -0.906 0.000 1.284 17 I CA 0.201 60.860 61.300 -1.068 0.000 1.226 17 I CB -0.041 37.129 38.000 -1.384 0.000 1.045 17 I HN -0.043 nan 8.210 nan 0.000 0.420 18 G N 3.270 111.360 108.800 -1.184 0.000 2.475 18 G HA2 -0.322 3.633 3.960 -0.009 0.000 0.220 18 G HA3 -0.322 3.633 3.960 -0.009 0.000 0.220 18 G C 1.654 176.146 174.900 -0.679 0.000 1.125 18 G CA 1.320 45.510 45.100 -1.516 0.000 0.755 18 G HN 0.705 nan 8.290 nan 0.000 0.565 19 K N 0.001 120.148 120.400 -0.422 0.000 2.211 19 K HA 0.023 4.338 4.320 -0.009 0.000 0.204 19 K C 1.692 178.224 176.600 -0.113 0.000 1.047 19 K CA 1.601 57.770 56.287 -0.197 0.000 0.935 19 K CB -0.201 32.226 32.500 -0.121 0.000 0.728 19 K HN 0.150 nan 8.250 nan 0.000 0.452 20 S N 0.445 116.090 115.700 -0.092 0.000 2.614 20 S HA 0.308 4.773 4.470 -0.009 0.000 0.230 20 S C 1.476 176.085 174.600 0.014 0.000 0.952 20 S CA 0.028 58.244 58.200 0.027 0.000 0.949 20 S CB 0.600 63.941 63.200 0.235 0.000 0.786 20 S HN 0.463 nan 8.310 nan 0.000 0.478 21 A N 2.517 125.307 122.820 -0.049 0.000 1.892 21 A HA -0.219 4.096 4.320 -0.009 0.000 0.218 21 A C 1.836 179.480 177.584 0.099 0.000 1.188 21 A CA 1.938 54.030 52.037 0.092 0.000 0.631 21 A CB -0.558 18.565 19.000 0.204 0.000 0.822 21 A HN 0.366 nan 8.150 nan 0.000 0.447 22 D N -0.110 120.323 120.400 0.054 0.000 2.097 22 D HA -0.062 4.572 4.640 -0.009 0.000 0.195 22 D C 2.244 178.561 176.300 0.029 0.000 0.989 22 D CA 1.680 55.701 54.000 0.035 0.000 0.827 22 D CB -0.529 40.279 40.800 0.014 0.000 0.966 22 D HN 0.447 nan 8.370 nan 0.000 0.456 23 A N 0.512 123.348 122.820 0.027 0.000 1.930 23 A HA -0.109 4.206 4.320 -0.009 0.000 0.217 23 A C 2.380 179.984 177.584 0.034 0.000 1.175 23 A CA 0.789 52.838 52.037 0.019 0.000 0.627 23 A CB -0.680 18.326 19.000 0.010 0.000 0.815 23 A HN 0.191 nan 8.150 nan 0.000 0.443 24 I N -0.282 120.328 120.570 0.066 0.000 2.226 24 I HA -0.221 3.944 4.170 -0.009 0.000 0.245 24 I C 2.681 178.834 176.117 0.060 0.000 1.100 24 I CA 1.247 62.593 61.300 0.078 0.000 1.374 24 I CB -0.549 37.528 38.000 0.128 0.000 1.057 24 I HN 0.397 nan 8.210 nan 0.000 0.413 25 G N 0.495 109.333 108.800 0.063 0.000 2.402 25 G HA2 -0.312 3.642 3.960 -0.009 0.000 0.216 25 G HA3 -0.312 3.642 3.960 -0.009 0.000 0.216 25 G C 1.369 176.287 174.900 0.029 0.000 1.162 25 G CA 1.104 46.230 45.100 0.044 0.000 0.777 25 G HN 0.385 nan 8.290 nan 0.000 0.539 26 N N 0.790 119.502 118.700 0.020 0.000 2.069 26 N HA -0.143 4.592 4.740 -0.009 0.000 0.191 26 N C 1.812 177.332 175.510 0.018 0.000 1.031 26 N CA 1.805 54.863 53.050 0.012 0.000 0.852 26 N CB -0.315 38.171 38.487 -0.002 0.000 1.018 26 N HN 0.160 nan 8.380 nan 0.000 0.423 27 D N -0.513 119.898 120.400 0.018 0.000 2.117 27 D HA -0.008 4.626 4.640 -0.009 0.000 0.198 27 D C 1.751 178.067 176.300 0.026 0.000 0.982 27 D CA 1.221 55.230 54.000 0.016 0.000 0.828 27 D CB -0.389 40.415 40.800 0.007 0.000 0.967 27 D HN 0.406 nan 8.370 nan 0.000 0.464 28 A N 0.315 123.153 122.820 0.030 0.000 1.898 28 A HA -0.103 4.211 4.320 -0.009 0.000 0.216 28 A C 2.218 179.836 177.584 0.057 0.000 1.181 28 A CA 1.016 53.076 52.037 0.039 0.000 0.620 28 A CB -0.754 18.267 19.000 0.036 0.000 0.819 28 A HN 0.332 nan 8.150 nan 0.000 0.442 29 L N -0.096 121.156 121.223 0.049 0.000 2.056 29 L HA -0.090 4.245 4.340 -0.009 0.000 0.207 29 L C 2.610 179.496 176.870 0.027 0.000 1.078 29 L CA 2.324 57.185 54.840 0.035 0.000 0.749 29 L CB -0.554 41.526 42.059 0.035 0.000 0.901 29 L HN 0.308 nan 8.230 nan 0.000 0.433 30 S N -0.538 115.184 115.700 0.037 0.000 2.356 30 S HA -0.189 4.276 4.470 -0.009 0.000 0.223 30 S C 2.006 176.646 174.600 0.067 0.000 1.032 30 S CA 1.458 59.685 58.200 0.044 0.000 1.005 30 S CB -0.285 62.936 63.200 0.035 0.000 0.867 30 S HN 0.438 nan 8.310 nan 0.000 0.449 31 R N 0.570 121.116 120.500 0.077 0.000 2.073 31 R HA -0.009 4.326 4.340 -0.009 0.000 0.234 31 R C 2.533 178.946 176.300 0.188 0.000 1.134 31 R CA 1.477 57.642 56.100 0.109 0.000 0.952 31 R CB -0.401 29.963 30.300 0.107 0.000 0.850 31 R HN 0.400 nan 8.270 nan 0.000 0.433 32 M N 0.777 120.499 119.600 0.203 0.000 2.065 32 M HA -0.217 4.258 4.480 -0.009 0.000 0.259 32 M C 2.115 178.597 176.300 0.303 0.000 1.069 32 M CA 1.838 57.320 55.300 0.303 0.000 1.110 32 M CB -0.101 32.609 32.600 0.183 0.000 1.328 32 M HN 0.130 nan 8.290 nan 0.000 0.405 33 I N -0.508 120.176 120.570 0.190 0.000 2.264 33 I HA -0.287 3.878 4.170 -0.009 0.000 0.248 33 I C 2.158 178.363 176.117 0.146 0.000 1.111 33 I CA 1.097 62.503 61.300 0.178 0.000 1.382 33 I CB -0.302 37.768 38.000 0.116 0.000 1.060 33 I HN 0.203 nan 8.210 nan 0.000 0.418 34 V N 0.034 120.015 119.914 0.112 0.000 2.323 34 V HA -0.179 3.936 4.120 -0.009 0.000 0.244 34 V C 2.235 178.343 176.094 0.025 0.000 1.041 34 V CA 1.344 63.683 62.300 0.064 0.000 1.025 34 V CB -0.082 31.770 31.823 0.048 0.000 0.656 34 V HN 0.210 nan 8.190 nan 0.000 0.451 35 V N -1.613 118.307 119.914 0.010 0.000 2.788 35 V HA -0.046 4.069 4.120 -0.009 0.000 0.251 35 V C 0.562 176.384 176.094 -0.453 0.000 1.068 35 V CA 1.035 63.194 62.300 -0.236 0.000 1.090 35 V CB -0.523 31.113 31.823 -0.312 0.000 0.710 35 V HN 0.610 nan 8.190 nan 0.000 0.467 36 Y N 0.514 120.857 120.300 0.073 0.000 2.748 36 Y HA 0.370 4.910 4.550 -0.016 0.000 0.359 36 Y C -1.532 174.416 175.900 0.079 0.000 1.030 36 Y CA -2.524 55.618 58.100 0.071 0.000 1.169 36 Y CB 0.666 39.174 38.460 0.080 0.000 1.127 36 Y HN 0.081 nan 8.280 nan 0.000 0.644 37 P HA -0.271 nan 4.420 nan 0.000 0.220 37 P C 1.059 178.428 177.300 0.114 0.000 1.144 37 P CA 1.463 64.629 63.100 0.111 0.000 0.800 37 P CB 0.427 32.160 31.700 0.055 0.000 0.772 38 Q N 0.579 120.457 119.800 0.129 0.000 2.437 38 Q HA -0.080 4.255 4.340 -0.009 0.000 0.210 38 Q C 1.390 177.474 176.000 0.141 0.000 0.972 38 Q CA 1.949 57.809 55.803 0.095 0.000 0.903 38 Q CB -1.586 27.208 28.738 0.093 0.000 0.967 38 Q HN 0.335 nan 8.270 nan 0.000 0.486 39 T N -2.676 112.016 114.554 0.230 0.000 3.057 39 T HA 0.109 4.454 4.350 -0.009 0.000 0.254 39 T C 1.699 176.631 174.700 0.386 0.000 1.094 39 T CA 0.402 62.724 62.100 0.370 0.000 1.088 39 T CB 0.136 69.225 68.868 0.368 0.000 0.934 39 T HN 0.263 nan 8.240 nan 0.000 0.497 40 K N 0.904 121.451 120.400 0.245 0.000 2.103 40 K HA -0.142 4.173 4.320 -0.009 0.000 0.207 40 K C 2.446 179.098 176.600 0.086 0.000 1.048 40 K CA 1.560 57.986 56.287 0.232 0.000 0.930 40 K CB -0.568 32.011 32.500 0.131 0.000 0.716 40 K HN 0.366 nan 8.250 nan 0.000 0.444 41 T N -0.313 114.182 114.554 -0.098 0.000 2.803 41 T HA -0.175 4.169 4.350 -0.009 0.000 0.269 41 T C 1.350 175.803 174.700 -0.412 0.000 1.052 41 T CA 1.401 63.334 62.100 -0.279 0.000 1.136 41 T CB -0.283 68.347 68.868 -0.397 0.000 0.864 41 T HN 0.338 nan 8.240 nan 0.000 0.467 42 Y N -0.437 119.641 120.300 -0.369 0.000 2.574 42 Y HA 0.180 4.723 4.550 -0.012 0.000 0.294 42 Y C 1.171 176.541 175.900 -0.883 0.000 1.142 42 Y CA 0.391 58.088 58.100 -0.671 0.000 1.314 42 Y CB -0.241 37.644 38.460 -0.959 0.000 0.991 42 Y HN 0.331 nan 8.280 nan 0.000 0.555 43 F N -1.973 117.840 119.950 -0.229 0.000 2.698 43 F HA 0.170 4.690 4.527 -0.012 0.000 0.304 43 F C 1.790 177.216 175.800 -0.623 0.000 1.108 43 F CA -0.097 57.435 58.000 -0.780 0.000 1.263 43 F CB -0.132 38.329 39.000 -0.898 0.000 1.013 43 F HN -0.089 nan 8.300 nan 0.000 0.532 44 S N -0.622 114.986 115.700 -0.154 0.000 2.515 44 S HA -0.193 4.271 4.470 -0.009 0.000 0.231 44 S C 1.778 176.350 174.600 -0.047 0.000 0.987 44 S CA 1.065 59.220 58.200 -0.075 0.000 0.936 44 S CB -0.902 62.267 63.200 -0.052 0.000 0.766 44 S HN 0.601 nan 8.310 nan 0.000 0.528 45 H N -1.419 117.553 119.070 -0.163 0.000 2.547 45 H HA 0.115 4.665 4.556 -0.010 0.000 0.272 45 H C -0.244 175.129 175.328 0.074 0.000 0.989 45 H CA -0.242 55.769 56.048 -0.062 0.000 1.214 45 H CB -0.646 29.072 29.762 -0.074 0.000 1.389 45 H HN 0.432 nan 8.280 nan 0.000 0.577 46 W N 2.426 123.493 121.300 -0.389 0.000 2.261 46 W HA 0.260 4.915 4.660 -0.007 0.000 0.323 46 W C -1.633 174.674 176.519 -0.353 0.000 1.243 46 W CA -2.819 54.262 57.345 -0.439 0.000 1.210 46 W CB 0.601 29.793 29.460 -0.446 0.000 1.149 46 W HN 0.077 nan 8.180 nan 0.000 0.562 47 P HA -0.160 nan 4.420 nan 0.000 0.215 47 P C -0.064 177.191 177.300 -0.075 0.000 1.153 47 P CA 1.734 64.756 63.100 -0.130 0.000 0.853 47 P CB 0.397 32.014 31.700 -0.137 0.000 0.788 48 D N -1.307 119.026 120.400 -0.111 0.000 2.788 48 D HA 0.222 4.857 4.640 -0.009 0.000 0.247 48 D C -0.968 175.409 176.300 0.128 0.000 1.236 48 D CA -0.670 53.352 54.000 0.036 0.000 0.898 48 D CB 1.266 42.110 40.800 0.074 0.000 1.401 48 D HN -0.321 nan 8.370 nan 0.000 0.549 49 V N 3.769 123.766 119.914 0.139 0.000 2.592 49 V HA 0.313 4.428 4.120 -0.009 0.000 0.278 49 V C 0.516 176.684 176.094 0.124 0.000 1.087 49 V CA -0.322 62.094 62.300 0.193 0.000 1.282 49 V CB 0.035 31.977 31.823 0.197 0.000 1.543 49 V HN 0.715 nan 8.190 nan 0.000 0.606 50 T N -2.136 112.477 114.554 0.098 0.000 2.940 50 T HA 0.543 4.888 4.350 -0.009 0.000 0.288 50 T C -1.944 172.790 174.700 0.057 0.000 1.045 50 T CA -2.051 60.090 62.100 0.068 0.000 1.018 50 T CB 2.514 71.412 68.868 0.051 0.000 1.151 50 T HN 0.039 nan 8.240 nan 0.000 0.529 51 P HA -0.057 nan 4.420 nan 0.000 0.218 51 P C 1.633 178.947 177.300 0.023 0.000 1.152 51 P CA 1.623 64.742 63.100 0.032 0.000 0.857 51 P CB -0.317 31.398 31.700 0.026 0.000 0.787 52 G N -1.251 107.563 108.800 0.023 0.000 2.511 52 G HA2 -0.123 3.832 3.960 -0.009 0.000 0.217 52 G HA3 -0.123 3.832 3.960 -0.009 0.000 0.217 52 G C 0.597 175.505 174.900 0.013 0.000 1.133 52 G CA 0.062 45.170 45.100 0.014 0.000 0.792 52 G HN 0.346 nan 8.290 nan 0.000 0.539 53 S N 1.568 117.288 115.700 0.033 0.000 2.642 53 S HA 0.040 4.505 4.470 -0.009 0.000 0.308 53 S C -0.287 174.305 174.600 -0.013 0.000 1.255 53 S CA -0.295 57.934 58.200 0.048 0.000 1.057 53 S CB 1.173 64.434 63.200 0.102 0.000 0.785 53 S HN 0.147 nan 8.310 nan 0.000 0.500 54 P HA -0.067 nan 4.420 nan 0.000 0.221 54 P C 0.582 177.642 177.300 -0.400 0.000 1.150 54 P CA 1.279 64.261 63.100 -0.196 0.000 0.800 54 P CB -0.077 31.495 31.700 -0.214 0.000 0.787 55 H N -0.392 118.477 119.070 -0.335 0.000 2.389 55 H HA -0.008 4.542 4.556 -0.009 0.000 0.299 55 H C 2.148 177.003 175.328 -0.789 0.000 1.081 55 H CA 0.919 56.527 56.048 -0.733 0.000 1.345 55 H CB -0.645 28.502 29.762 -1.025 0.000 1.393 55 H HN 0.008 nan 8.280 nan 0.000 0.520 56 I N 0.908 121.310 120.570 -0.280 0.000 2.179 56 I HA -0.240 3.925 4.170 -0.009 0.000 0.242 56 I C 2.347 178.417 176.117 -0.078 0.000 1.088 56 I CA 1.343 62.593 61.300 -0.084 0.000 1.357 56 I CB -0.753 37.264 38.000 0.028 0.000 1.051 56 I HN 0.268 nan 8.210 nan 0.000 0.409 57 K N 1.167 121.502 120.400 -0.109 0.000 2.026 57 K HA -0.167 4.148 4.320 -0.009 0.000 0.208 57 K C 2.228 178.772 176.600 -0.093 0.000 1.048 57 K CA 1.712 57.948 56.287 -0.085 0.000 0.929 57 K CB -0.045 32.402 32.500 -0.090 0.000 0.713 57 K HN 0.223 nan 8.250 nan 0.000 0.439 58 A N 0.331 123.055 122.820 -0.159 0.000 1.902 58 A HA -0.220 4.095 4.320 -0.009 0.000 0.217 58 A C 1.994 179.553 177.584 -0.042 0.000 1.181 58 A CA 1.985 53.947 52.037 -0.125 0.000 0.623 58 A CB -0.922 17.956 19.000 -0.203 0.000 0.818 58 A HN 0.596 nan 8.150 nan 0.000 0.443 59 H N -0.405 118.587 119.070 -0.129 0.000 2.428 59 H HA 0.047 4.597 4.556 -0.010 0.000 0.296 59 H C 2.129 177.512 175.328 0.092 0.000 1.062 59 H CA 1.413 57.495 56.048 0.057 0.000 1.350 59 H CB -0.538 29.374 29.762 0.249 0.000 1.403 59 H HN 0.344 nan 8.280 nan 0.000 0.533 60 G N 0.960 109.743 108.800 -0.028 0.000 2.450 60 G HA2 -0.270 3.685 3.960 -0.009 0.000 0.220 60 G HA3 -0.270 3.685 3.960 -0.009 0.000 0.220 60 G C 1.498 176.370 174.900 -0.048 0.000 1.130 60 G CA 0.864 45.940 45.100 -0.041 0.000 0.760 60 G HN 0.403 nan 8.290 nan 0.000 0.557 61 K N 0.749 121.125 120.400 -0.039 0.000 2.057 61 K HA -0.021 4.293 4.320 -0.009 0.000 0.206 61 K C 2.347 178.936 176.600 -0.019 0.000 1.050 61 K CA 0.987 57.268 56.287 -0.009 0.000 0.935 61 K CB -0.253 32.244 32.500 -0.005 0.000 0.715 61 K HN 0.263 nan 8.250 nan 0.000 0.439 62 K N 1.034 121.392 120.400 -0.071 0.000 2.097 62 K HA -0.051 4.264 4.320 -0.009 0.000 0.205 62 K C 2.256 178.805 176.600 -0.086 0.000 1.050 62 K CA 0.934 57.183 56.287 -0.062 0.000 0.938 62 K CB -0.197 32.280 32.500 -0.039 0.000 0.718 62 K HN -0.105 nan 8.250 nan 0.000 0.442 63 V N 1.488 121.288 119.914 -0.189 0.000 2.287 63 V HA -0.259 3.856 4.120 -0.009 0.000 0.248 63 V C 2.245 178.331 176.094 -0.013 0.000 1.053 63 V CA 1.560 63.812 62.300 -0.080 0.000 1.027 63 V CB -0.329 31.459 31.823 -0.058 0.000 0.646 63 V HN 0.353 nan 8.190 nan 0.000 0.447 64 M N 0.357 119.969 119.600 0.019 0.000 2.394 64 M HA 0.051 4.526 4.480 -0.009 0.000 0.264 64 M C 2.222 178.572 176.300 0.083 0.000 1.073 64 M CA 1.471 56.819 55.300 0.080 0.000 1.111 64 M CB -1.739 30.973 32.600 0.187 0.000 1.401 64 M HN 0.426 nan 8.290 nan 0.000 0.448 65 G N 0.052 108.890 108.800 0.064 0.000 2.408 65 G HA2 -0.075 3.879 3.960 -0.009 0.000 0.217 65 G HA3 -0.075 3.879 3.960 -0.009 0.000 0.217 65 G C 1.590 176.498 174.900 0.015 0.000 1.150 65 G CA 0.873 46.012 45.100 0.065 0.000 0.776 65 G HN 0.527 nan 8.290 nan 0.000 0.542 66 G N 1.026 109.826 108.800 -0.001 0.000 2.422 66 G HA2 -0.140 3.815 3.960 -0.009 0.000 0.218 66 G HA3 -0.140 3.815 3.960 -0.009 0.000 0.218 66 G C 1.631 176.481 174.900 -0.083 0.000 1.146 66 G CA 0.720 45.807 45.100 -0.022 0.000 0.769 66 G HN 0.302 nan 8.290 nan 0.000 0.547 67 I N 1.794 122.293 120.570 -0.118 0.000 2.252 67 I HA -0.079 4.086 4.170 -0.009 0.000 0.245 67 I C 3.218 179.100 176.117 -0.391 0.000 1.102 67 I CA 1.087 62.258 61.300 -0.214 0.000 1.385 67 I CB -1.222 36.633 38.000 -0.242 0.000 1.064 67 I HN 0.256 nan 8.210 nan 0.000 0.414 68 A N 0.759 123.350 122.820 -0.382 0.000 1.902 68 A HA -0.219 4.096 4.320 -0.009 0.000 0.217 68 A C 2.325 179.806 177.584 -0.173 0.000 1.181 68 A CA 1.510 53.330 52.037 -0.361 0.000 0.623 68 A CB -0.911 18.156 19.000 0.112 0.000 0.818 68 A HN 0.384 nan 8.150 nan 0.000 0.443 69 L N -0.128 121.045 121.223 -0.083 0.000 2.012 69 L HA -0.094 4.241 4.340 -0.009 0.000 0.210 69 L C 2.657 179.502 176.870 -0.042 0.000 1.073 69 L CA 2.320 57.136 54.840 -0.039 0.000 0.748 69 L CB -0.823 41.223 42.059 -0.022 0.000 0.891 69 L HN 0.341 nan 8.230 nan 0.000 0.431 70 A N -1.017 121.773 122.820 -0.049 0.000 1.908 70 A HA -0.183 4.132 4.320 -0.009 0.000 0.218 70 A C 2.271 179.955 177.584 0.165 0.000 1.181 70 A CA 2.196 54.246 52.037 0.022 0.000 0.627 70 A CB -1.218 17.758 19.000 -0.040 0.000 0.818 70 A HN 0.344 nan 8.150 nan 0.000 0.445 71 V N 0.892 120.818 119.914 0.021 0.000 2.295 71 V HA -0.257 3.857 4.120 -0.009 0.000 0.246 71 V C 3.019 179.078 176.094 -0.058 0.000 1.049 71 V CA 2.443 64.645 62.300 -0.164 0.000 1.024 71 V CB -0.993 30.527 31.823 -0.504 0.000 0.648 71 V HN 0.841 nan 8.190 nan 0.000 0.447 72 S N -0.240 115.435 115.700 -0.041 0.000 2.399 72 S HA -0.148 4.317 4.470 -0.009 0.000 0.231 72 S C 1.570 176.176 174.600 0.011 0.000 1.022 72 S CA 0.923 59.122 58.200 -0.002 0.000 0.983 72 S CB -0.245 62.960 63.200 0.009 0.000 0.803 72 S HN 0.491 nan 8.310 nan 0.000 0.480 73 K N 0.912 121.323 120.400 0.018 0.000 2.437 73 K HA 0.406 4.721 4.320 -0.009 0.000 0.205 73 K C 1.229 177.854 176.600 0.042 0.000 1.026 73 K CA -0.205 56.094 56.287 0.019 0.000 1.153 73 K CB -0.557 31.944 32.500 0.002 0.000 0.863 73 K HN 0.473 nan 8.250 nan 0.000 0.502 74 I N 1.432 122.048 120.570 0.078 0.000 2.399 74 I HA -0.311 3.854 4.170 -0.009 0.000 0.254 74 I C 0.893 177.055 176.117 0.074 0.000 1.146 74 I CA 1.541 62.919 61.300 0.130 0.000 1.412 74 I CB 0.269 38.341 38.000 0.120 0.000 1.076 74 I HN 0.133 nan 8.210 nan 0.000 0.432 75 D N 0.172 120.596 120.400 0.040 0.000 2.312 75 D HA -0.098 4.537 4.640 -0.009 0.000 0.211 75 D C 0.295 176.604 176.300 0.016 0.000 0.964 75 D CA 0.989 55.005 54.000 0.026 0.000 0.877 75 D CB -0.011 40.799 40.800 0.017 0.000 0.924 75 D HN 0.361 nan 8.370 nan 0.000 0.515 76 D N -0.206 120.200 120.400 0.010 0.000 2.584 76 D HA 0.083 4.718 4.640 -0.009 0.000 0.238 76 D C 1.008 177.298 176.300 -0.016 0.000 1.302 76 D CA -0.238 53.760 54.000 -0.003 0.000 0.884 76 D CB 0.096 40.894 40.800 -0.003 0.000 1.456 76 D HN -0.131 nan 8.370 nan 0.000 0.528 77 L N 1.718 122.923 121.223 -0.031 0.000 2.083 77 L HA -0.072 4.262 4.340 -0.009 0.000 0.209 77 L C 2.476 179.305 176.870 -0.068 0.000 1.083 77 L CA 0.922 55.723 54.840 -0.066 0.000 0.752 77 L CB -0.122 41.867 42.059 -0.117 0.000 0.899 77 L HN 0.301 nan 8.230 nan 0.000 0.433 78 K N -0.104 120.265 120.400 -0.052 0.000 2.009 78 K HA -0.185 4.129 4.320 -0.009 0.000 0.210 78 K C 1.984 178.565 176.600 -0.031 0.000 1.049 78 K CA 2.075 58.337 56.287 -0.042 0.000 0.929 78 K CB -0.075 32.408 32.500 -0.027 0.000 0.714 78 K HN 0.189 nan 8.250 nan 0.000 0.440 79 T N -0.235 114.305 114.554 -0.023 0.000 2.812 79 T HA -0.047 4.298 4.350 -0.009 0.000 0.264 79 T C 1.785 176.474 174.700 -0.019 0.000 1.042 79 T CA 1.222 63.312 62.100 -0.017 0.000 1.140 79 T CB -0.418 68.443 68.868 -0.012 0.000 0.870 79 T HN 0.527 nan 8.240 nan 0.000 0.445 80 G N 1.112 109.899 108.800 -0.023 0.000 2.432 80 G HA2 -0.056 3.899 3.960 -0.009 0.000 0.219 80 G HA3 -0.056 3.899 3.960 -0.009 0.000 0.219 80 G C 1.161 176.043 174.900 -0.031 0.000 1.135 80 G CA 0.398 45.484 45.100 -0.023 0.000 0.767 80 G HN 0.478 nan 8.290 nan 0.000 0.550 81 L N -0.123 121.071 121.223 -0.048 0.000 2.769 81 L HA 0.336 4.670 4.340 -0.009 0.000 0.240 81 L C 2.154 179.004 176.870 -0.034 0.000 1.163 81 L CA -0.324 54.482 54.840 -0.056 0.000 0.962 81 L CB 0.234 42.225 42.059 -0.114 0.000 1.258 81 L HN 0.147 nan 8.230 nan 0.000 0.513 82 M N 0.791 120.378 119.600 -0.021 0.000 2.106 82 M HA -0.256 4.219 4.480 -0.009 0.000 0.259 82 M C 2.038 178.342 176.300 0.008 0.000 1.068 82 M CA 1.999 57.294 55.300 -0.007 0.000 1.100 82 M CB -0.197 32.396 32.600 -0.011 0.000 1.351 82 M HN 0.256 nan 8.290 nan 0.000 0.404 83 E N -0.516 119.690 120.200 0.009 0.000 2.106 83 E HA -0.162 4.183 4.350 -0.009 0.000 0.192 83 E C 1.960 178.595 176.600 0.058 0.000 0.984 83 E CA 1.183 57.595 56.400 0.020 0.000 0.806 83 E CB -0.180 29.529 29.700 0.015 0.000 0.750 83 E HN 0.601 nan 8.360 nan 0.000 0.458 84 L N 0.245 121.512 121.223 0.073 0.000 2.141 84 L HA -0.127 4.208 4.340 -0.009 0.000 0.209 84 L C 2.686 179.698 176.870 0.236 0.000 1.094 84 L CA 0.819 55.760 54.840 0.168 0.000 0.763 84 L CB -0.314 41.819 42.059 0.123 0.000 0.908 84 L HN 0.155 nan 8.230 nan 0.000 0.437 85 S N 0.014 115.778 115.700 0.106 0.000 2.356 85 S HA -0.243 4.221 4.470 -0.009 0.000 0.223 85 S C 1.928 176.618 174.600 0.150 0.000 1.032 85 S CA 1.722 59.996 58.200 0.123 0.000 1.005 85 S CB -0.053 63.187 63.200 0.067 0.000 0.867 85 S HN 0.435 nan 8.310 nan 0.000 0.449 86 E N 1.282 121.548 120.200 0.109 0.000 2.085 86 E HA -0.206 4.139 4.350 -0.009 0.000 0.194 86 E C 2.136 178.825 176.600 0.149 0.000 0.994 86 E CA 1.897 58.366 56.400 0.115 0.000 0.801 86 E CB -0.553 29.141 29.700 -0.010 0.000 0.743 86 E HN 0.730 nan 8.360 nan 0.000 0.453 87 Q N -1.202 118.663 119.800 0.108 0.000 2.079 87 Q HA -0.203 4.132 4.340 -0.009 0.000 0.200 87 Q C 1.761 177.760 176.000 -0.002 0.000 0.974 87 Q CA 1.737 57.566 55.803 0.043 0.000 0.840 87 Q CB -0.164 28.576 28.738 0.004 0.000 0.898 87 Q HN 0.498 nan 8.270 nan 0.000 0.430 88 H N -0.554 118.579 119.070 0.105 0.000 2.395 88 H HA 0.057 4.609 4.556 -0.007 0.000 0.299 88 H C 1.813 177.154 175.328 0.022 0.000 1.070 88 H CA 1.427 57.569 56.048 0.157 0.000 1.356 88 H CB -0.001 29.998 29.762 0.394 0.000 1.401 88 H HN 0.425 nan 8.280 nan 0.000 0.524 89 A N -0.087 122.644 122.820 -0.148 0.000 1.854 89 A HA -0.116 4.198 4.320 -0.009 0.000 0.214 89 A C 1.651 178.925 177.584 -0.517 0.000 1.192 89 A CA 1.282 52.842 52.037 -0.796 0.000 0.611 89 A CB -0.633 17.678 19.000 -1.149 0.000 0.832 89 A HN 0.425 nan 8.150 nan 0.000 0.442 90 Y N -0.742 119.440 120.300 -0.197 0.000 2.343 90 Y HA 0.075 4.621 4.550 -0.007 0.000 0.294 90 Y C 2.368 178.217 175.900 -0.086 0.000 1.122 90 Y CA 1.292 59.319 58.100 -0.122 0.000 1.173 90 Y CB 0.203 38.603 38.460 -0.099 0.000 1.077 90 Y HN 0.223 nan 8.280 nan 0.000 0.542 91 K N 0.684 121.129 120.400 0.075 0.000 2.202 91 K HA 0.029 4.344 4.320 -0.009 0.000 0.201 91 K C 1.382 177.958 176.600 -0.040 0.000 1.051 91 K CA 1.008 57.302 56.287 0.011 0.000 0.977 91 K CB -0.119 32.381 32.500 0.000 0.000 0.792 91 K HN 0.356 nan 8.250 nan 0.000 0.469 92 L N 0.481 121.668 121.223 -0.061 0.000 2.513 92 L HA 0.223 4.558 4.340 -0.009 0.000 0.222 92 L C 0.442 177.305 176.870 -0.012 0.000 1.096 92 L CA -0.082 54.713 54.840 -0.075 0.000 0.857 92 L CB 0.007 41.979 42.059 -0.144 0.000 1.026 92 L HN 0.106 nan 8.230 nan 0.000 0.469 93 R N 0.500 120.993 120.500 -0.011 0.000 3.322 93 R HA -0.139 4.196 4.340 -0.009 0.000 0.253 93 R C -0.544 175.831 176.300 0.125 0.000 0.987 93 R CA -0.057 56.057 56.100 0.023 0.000 0.666 93 R CB -2.069 28.229 30.300 -0.004 0.000 1.072 93 R HN 0.083 nan 8.270 nan 0.000 0.447 94 V N 1.419 121.378 119.914 0.075 0.000 2.470 94 V HA 0.005 4.120 4.120 -0.009 0.000 0.276 94 V C 1.111 177.139 176.094 -0.111 0.000 1.040 94 V CA -0.173 61.997 62.300 -0.217 0.000 1.008 94 V CB 1.305 32.942 31.823 -0.310 0.000 0.990 94 V HN 0.194 nan 8.190 nan 0.000 0.477 95 D N 8.443 128.773 120.400 -0.118 0.000 2.450 95 D HA 0.032 4.667 4.640 -0.009 0.000 0.247 95 D C -1.222 174.780 176.300 -0.496 0.000 1.162 95 D CA -1.182 52.731 54.000 -0.144 0.000 0.879 95 D CB 1.840 42.621 40.800 -0.031 0.000 1.163 95 D HN 0.318 nan 8.370 nan 0.000 0.472 96 P HA -0.121 nan 4.420 nan 0.000 0.225 96 P C 0.948 177.880 177.300 -0.614 0.000 1.148 96 P CA 0.577 63.108 63.100 -0.947 0.000 0.779 96 P CB 0.127 31.245 31.700 -0.971 0.000 0.780 97 A N 0.472 123.056 122.820 -0.394 0.000 2.070 97 A HA -0.171 4.144 4.320 -0.009 0.000 0.220 97 A C 1.900 179.322 177.584 -0.269 0.000 1.159 97 A CA 1.550 53.441 52.037 -0.243 0.000 0.656 97 A CB -1.525 17.384 19.000 -0.152 0.000 0.800 97 A HN 0.268 nan 8.150 nan 0.000 0.453 98 N N -1.278 117.169 118.700 -0.421 0.000 2.463 98 N HA 0.057 4.791 4.740 -0.009 0.000 0.181 98 N C 0.872 176.197 175.510 -0.309 0.000 1.078 98 N CA 0.567 53.400 53.050 -0.361 0.000 0.902 98 N CB -0.171 38.097 38.487 -0.366 0.000 0.970 98 N HN 0.427 nan 8.380 nan 0.000 0.451 99 F N 1.954 121.805 119.950 -0.166 0.000 2.134 99 F HA -0.139 4.380 4.527 -0.014 0.000 0.299 99 F C 2.224 177.948 175.800 -0.126 0.000 1.097 99 F CA 0.928 58.834 58.000 -0.156 0.000 1.264 99 F CB -0.570 38.321 39.000 -0.183 0.000 1.001 99 F HN 0.108 nan 8.300 nan 0.000 0.479 100 K N 0.450 120.879 120.400 0.047 0.000 2.211 100 K HA -0.107 4.207 4.320 -0.009 0.000 0.203 100 K C 1.932 178.511 176.600 -0.035 0.000 1.050 100 K CA 1.655 57.948 56.287 0.010 0.000 0.945 100 K CB -0.674 31.820 32.500 -0.009 0.000 0.732 100 K HN 0.279 nan 8.250 nan 0.000 0.451 101 I N 1.065 121.552 120.570 -0.138 0.000 2.202 101 I HA -0.232 3.933 4.170 -0.009 0.000 0.242 101 I C 2.363 178.368 176.117 -0.187 0.000 1.091 101 I CA 0.625 61.733 61.300 -0.321 0.000 1.368 101 I CB -0.211 37.453 38.000 -0.561 0.000 1.058 101 I HN 0.130 nan 8.210 nan 0.000 0.410 102 L N 1.154 122.329 121.223 -0.081 0.000 2.083 102 L HA -0.176 4.159 4.340 -0.009 0.000 0.209 102 L C 2.087 178.973 176.870 0.026 0.000 1.083 102 L CA 1.838 56.681 54.840 0.004 0.000 0.752 102 L CB -1.007 41.093 42.059 0.068 0.000 0.899 102 L HN 0.190 nan 8.230 nan 0.000 0.433 103 N N -0.810 117.912 118.700 0.037 0.000 2.069 103 N HA -0.255 4.480 4.740 -0.009 0.000 0.191 103 N C 1.929 177.484 175.510 0.074 0.000 1.031 103 N CA 1.651 54.730 53.050 0.048 0.000 0.852 103 N CB -0.469 38.048 38.487 0.050 0.000 1.018 103 N HN 0.586 nan 8.380 nan 0.000 0.423 104 H N 0.105 119.178 119.070 0.006 0.000 2.353 104 H HA 0.030 4.590 4.556 0.008 0.000 0.300 104 H C 1.923 177.281 175.328 0.049 0.000 1.090 104 H CA 1.678 57.751 56.048 0.041 0.000 1.327 104 H CB -0.408 29.383 29.762 0.049 0.000 1.383 104 H HN 0.169 nan 8.280 nan 0.000 0.508 105 C N -0.108 119.184 119.300 -0.014 0.000 2.425 105 C HA -0.044 4.411 4.460 -0.009 0.000 0.277 105 C C 2.896 177.841 174.990 -0.075 0.000 1.280 105 C CA 0.851 59.845 59.018 -0.040 0.000 1.744 105 C CB -1.016 26.763 27.740 0.066 0.000 1.989 105 C HN 0.593 nan 8.230 nan 0.000 0.491 106 I N 0.644 121.186 120.570 -0.046 0.000 2.226 106 I HA -0.209 3.956 4.170 -0.009 0.000 0.245 106 I C 2.403 178.434 176.117 -0.142 0.000 1.100 106 I CA 1.495 62.765 61.300 -0.051 0.000 1.374 106 I CB -0.382 37.615 38.000 -0.005 0.000 1.057 106 I HN 0.325 nan 8.210 nan 0.000 0.413 107 L N -0.216 120.906 121.223 -0.168 0.000 2.042 107 L HA -0.214 4.121 4.340 -0.009 0.000 0.210 107 L C 2.633 179.298 176.870 -0.342 0.000 1.076 107 L CA 1.105 55.769 54.840 -0.294 0.000 0.749 107 L CB -0.743 41.241 42.059 -0.125 0.000 0.893 107 L HN 0.096 nan 8.230 nan 0.000 0.432 108 V N -0.432 119.314 119.914 -0.281 0.000 2.287 108 V HA -0.266 3.848 4.120 -0.009 0.000 0.248 108 V C 2.466 178.473 176.094 -0.145 0.000 1.053 108 V CA 1.706 63.884 62.300 -0.203 0.000 1.027 108 V CB -0.276 31.419 31.823 -0.213 0.000 0.646 108 V HN 0.199 nan 8.190 nan 0.000 0.447 109 V N -0.204 119.634 119.914 -0.127 0.000 2.295 109 V HA -0.271 3.843 4.120 -0.009 0.000 0.246 109 V C 2.178 178.220 176.094 -0.086 0.000 1.049 109 V CA 2.280 64.534 62.300 -0.077 0.000 1.024 109 V CB -0.539 31.264 31.823 -0.034 0.000 0.648 109 V HN 0.447 nan 8.190 nan 0.000 0.447 110 I N -0.080 120.387 120.570 -0.171 0.000 2.264 110 I HA -0.256 3.909 4.170 -0.009 0.000 0.248 110 I C 2.708 178.710 176.117 -0.192 0.000 1.111 110 I CA 1.807 63.000 61.300 -0.178 0.000 1.382 110 I CB -0.418 37.278 38.000 -0.507 0.000 1.060 110 I HN 0.304 nan 8.210 nan 0.000 0.418 111 S N 0.185 115.700 115.700 -0.309 0.000 2.368 111 S HA -0.197 4.268 4.470 -0.009 0.000 0.225 111 S C 2.202 176.815 174.600 0.021 0.000 1.030 111 S CA 2.157 60.346 58.200 -0.018 0.000 0.999 111 S CB -0.427 62.824 63.200 0.085 0.000 0.844 111 S HN 0.654 nan 8.310 nan 0.000 0.459 112 T N -0.474 114.061 114.554 -0.032 0.000 2.867 112 T HA 0.029 4.374 4.350 -0.009 0.000 0.268 112 T C 1.756 176.398 174.700 -0.096 0.000 1.057 112 T CA 1.205 63.280 62.100 -0.042 0.000 1.136 112 T CB -0.328 68.513 68.868 -0.046 0.000 0.874 112 T HN 0.416 nan 8.240 nan 0.000 0.466 113 M N -0.457 119.060 119.600 -0.138 0.000 2.394 113 M HA 0.328 4.803 4.480 -0.009 0.000 0.266 113 M C -0.021 175.862 176.300 -0.695 0.000 1.098 113 M CA 0.772 55.829 55.300 -0.405 0.000 1.149 113 M CB 0.402 32.732 32.600 -0.450 0.000 1.369 113 M HN 0.171 nan 8.290 nan 0.000 0.450 114 F N 0.057 119.990 119.950 -0.028 0.000 2.564 114 F HA 0.310 4.831 4.527 -0.010 0.000 0.329 114 F C -1.746 174.100 175.800 0.077 0.000 1.458 114 F CA -1.960 56.046 58.000 0.011 0.000 1.117 114 F CB 0.001 39.001 39.000 0.001 0.000 1.383 114 F HN -0.104 nan 8.300 nan 0.000 0.571 115 P HA -0.249 nan 4.420 nan 0.000 0.216 115 P C 1.801 179.200 177.300 0.165 0.000 1.150 115 P CA 1.396 64.592 63.100 0.159 0.000 0.843 115 P CB 0.565 32.313 31.700 0.080 0.000 0.787 116 K N 0.647 121.134 120.400 0.145 0.000 2.031 116 K HA -0.126 4.188 4.320 -0.009 0.000 0.205 116 K C 1.919 178.602 176.600 0.138 0.000 1.049 116 K CA 1.535 57.893 56.287 0.118 0.000 0.939 116 K CB -0.309 32.248 32.500 0.095 0.000 0.717 116 K HN 0.012 nan 8.250 nan 0.000 0.438 117 E N -0.460 119.858 120.200 0.196 0.000 2.152 117 E HA -0.070 4.274 4.350 -0.009 0.000 0.192 117 E C 0.412 177.144 176.600 0.219 0.000 0.983 117 E CA 0.351 56.854 56.400 0.171 0.000 0.818 117 E CB -0.161 29.627 29.700 0.145 0.000 0.758 117 E HN 0.095 nan 8.360 nan 0.000 0.467 118 F N 2.738 122.743 119.950 0.091 0.000 2.659 118 F HA 0.119 4.639 4.527 -0.013 0.000 0.360 118 F C 0.319 176.170 175.800 0.086 0.000 1.218 118 F CA -0.664 57.382 58.000 0.076 0.000 1.317 118 F CB -0.888 38.157 39.000 0.074 0.000 1.697 118 F HN -0.183 nan 8.300 nan 0.000 0.637 119 T N 0.864 115.368 114.554 -0.084 0.000 2.754 119 T HA 0.230 4.575 4.350 -0.009 0.000 0.286 119 T C -1.609 172.953 174.700 -0.229 0.000 0.997 119 T CA -1.438 60.596 62.100 -0.111 0.000 0.982 119 T CB 1.005 69.845 68.868 -0.046 0.000 1.027 119 T HN 0.102 nan 8.240 nan 0.000 0.529 120 P HA -0.021 nan 4.420 nan 0.000 0.217 120 P C 1.391 178.610 177.300 -0.135 0.000 1.150 120 P CA 1.045 64.059 63.100 -0.144 0.000 0.832 120 P CB 0.052 31.695 31.700 -0.096 0.000 0.787 121 E N -0.651 119.494 120.200 -0.092 0.000 2.106 121 E HA -0.104 4.241 4.350 -0.009 0.000 0.192 121 E C 2.061 178.633 176.600 -0.047 0.000 0.984 121 E CA 1.021 57.386 56.400 -0.060 0.000 0.806 121 E CB -0.454 29.224 29.700 -0.036 0.000 0.750 121 E HN 0.137 nan 8.360 nan 0.000 0.458 122 A N 0.591 123.370 122.820 -0.068 0.000 1.898 122 A HA -0.228 4.087 4.320 -0.009 0.000 0.216 122 A C 1.892 179.475 177.584 -0.003 0.000 1.181 122 A CA 1.687 53.713 52.037 -0.018 0.000 0.620 122 A CB -0.754 18.260 19.000 0.023 0.000 0.819 122 A HN 0.387 nan 8.150 nan 0.000 0.442 123 H N -1.253 117.575 119.070 -0.404 0.000 2.321 123 H HA -0.097 4.451 4.556 -0.013 0.000 0.300 123 H C 2.120 177.418 175.328 -0.050 0.000 1.087 123 H CA 1.447 57.265 56.048 -0.384 0.000 1.319 123 H CB 0.046 29.381 29.762 -0.712 0.000 1.379 123 H HN 0.223 nan 8.280 nan 0.000 0.501 124 V N -0.035 119.885 119.914 0.010 0.000 2.287 124 V HA -0.246 3.869 4.120 -0.009 0.000 0.248 124 V C 2.237 178.382 176.094 0.085 0.000 1.053 124 V CA 2.386 64.685 62.300 -0.002 0.000 1.027 124 V CB -0.401 31.388 31.823 -0.055 0.000 0.646 124 V HN 0.470 nan 8.190 nan 0.000 0.447 125 S N -0.268 115.481 115.700 0.081 0.000 2.383 125 S HA -0.107 4.358 4.470 -0.009 0.000 0.227 125 S C 1.688 176.387 174.600 0.164 0.000 1.026 125 S CA 1.611 59.869 58.200 0.097 0.000 0.981 125 S CB -0.326 62.906 63.200 0.054 0.000 0.818 125 S HN 0.500 nan 8.310 nan 0.000 0.472 126 L N 1.992 123.339 121.223 0.207 0.000 2.093 126 L HA -0.048 4.287 4.340 -0.009 0.000 0.208 126 L C 1.840 178.911 176.870 0.335 0.000 1.085 126 L CA 1.665 56.675 54.840 0.284 0.000 0.755 126 L CB -0.578 41.687 42.059 0.343 0.000 0.904 126 L HN 0.149 nan 8.230 nan 0.000 0.435 127 D N -0.730 119.857 120.400 0.313 0.000 2.117 127 D HA -0.196 4.439 4.640 -0.009 0.000 0.198 127 D C 2.114 178.518 176.300 0.173 0.000 0.982 127 D CA 1.358 55.516 54.000 0.262 0.000 0.828 127 D CB 0.107 41.079 40.800 0.287 0.000 0.967 127 D HN 0.259 nan 8.370 nan 0.000 0.464 128 K N -0.750 119.743 120.400 0.155 0.000 2.057 128 K HA -0.136 4.179 4.320 -0.009 0.000 0.207 128 K C 2.087 178.756 176.600 0.115 0.000 1.049 128 K CA 0.998 57.349 56.287 0.107 0.000 0.931 128 K CB -0.376 32.180 32.500 0.093 0.000 0.714 128 K HN 0.198 nan 8.250 nan 0.000 0.440 129 F N 1.993 121.955 119.950 0.020 0.000 2.069 129 F HA -0.195 4.329 4.527 -0.006 0.000 0.298 129 F C 1.770 177.556 175.800 -0.024 0.000 1.113 129 F CA 1.427 59.422 58.000 -0.009 0.000 1.214 129 F CB -0.307 38.688 39.000 -0.010 0.000 0.978 129 F HN -0.113 nan 8.300 nan 0.000 0.474 130 L N -0.549 120.637 121.223 -0.062 0.000 2.131 130 L HA -0.219 4.116 4.340 -0.009 0.000 0.210 130 L C 2.533 179.304 176.870 -0.165 0.000 1.092 130 L CA 1.334 56.068 54.840 -0.178 0.000 0.759 130 L CB -0.913 41.164 42.059 0.029 0.000 0.903 130 L HN 0.139 nan 8.230 nan 0.000 0.435 131 S N 0.067 115.723 115.700 -0.073 0.000 2.368 131 S HA -0.128 4.337 4.470 -0.009 0.000 0.225 131 S C 2.034 176.558 174.600 -0.125 0.000 1.030 131 S CA 1.260 59.421 58.200 -0.066 0.000 0.999 131 S CB -0.523 62.668 63.200 -0.016 0.000 0.844 131 S HN 0.615 nan 8.310 nan 0.000 0.459 132 G N 1.157 109.860 108.800 -0.162 0.000 2.422 132 G HA2 -0.147 3.808 3.960 -0.009 0.000 0.218 132 G HA3 -0.147 3.808 3.960 -0.009 0.000 0.218 132 G C 1.445 176.177 174.900 -0.281 0.000 1.146 132 G CA 0.929 45.917 45.100 -0.187 0.000 0.769 132 G HN 0.419 nan 8.290 nan 0.000 0.547 133 V N 1.497 121.150 119.914 -0.434 0.000 2.295 133 V HA -0.128 3.986 4.120 -0.009 0.000 0.246 133 V C 3.326 179.190 176.094 -0.383 0.000 1.049 133 V CA 2.025 64.044 62.300 -0.468 0.000 1.024 133 V CB -0.818 30.642 31.823 -0.604 0.000 0.648 133 V HN 0.470 nan 8.190 nan 0.000 0.447 134 A N -0.307 122.329 122.820 -0.306 0.000 1.902 134 A HA -0.200 4.115 4.320 -0.009 0.000 0.217 134 A C 2.154 179.595 177.584 -0.237 0.000 1.181 134 A CA 2.063 53.935 52.037 -0.276 0.000 0.623 134 A CB -0.572 18.381 19.000 -0.078 0.000 0.818 134 A HN 0.445 nan 8.150 nan 0.000 0.443 135 L N -0.386 120.739 121.223 -0.163 0.000 2.093 135 L HA -0.012 4.323 4.340 -0.009 0.000 0.208 135 L C 2.642 179.441 176.870 -0.117 0.000 1.085 135 L CA 2.027 56.803 54.840 -0.106 0.000 0.755 135 L CB -0.755 41.257 42.059 -0.078 0.000 0.904 135 L HN 0.339 nan 8.230 nan 0.000 0.435 136 A N -0.754 121.965 122.820 -0.169 0.000 1.898 136 A HA -0.121 4.194 4.320 -0.009 0.000 0.216 136 A C 2.227 179.709 177.584 -0.170 0.000 1.181 136 A CA 1.690 53.638 52.037 -0.149 0.000 0.620 136 A CB -0.788 18.108 19.000 -0.173 0.000 0.819 136 A HN 0.468 nan 8.150 nan 0.000 0.442 137 L N -0.870 120.151 121.223 -0.337 0.000 2.201 137 L HA -0.120 4.215 4.340 -0.009 0.000 0.212 137 L C 2.731 179.531 176.870 -0.117 0.000 1.105 137 L CA 0.791 55.358 54.840 -0.455 0.000 0.775 137 L CB -0.319 40.996 42.059 -1.239 0.000 0.913 137 L HN 0.433 nan 8.230 nan 0.000 0.440 138 A N -0.616 122.166 122.820 -0.064 0.000 2.238 138 A HA -0.120 4.195 4.320 -0.009 0.000 0.208 138 A C 2.004 179.759 177.584 0.285 0.000 1.177 138 A CA 0.728 52.882 52.037 0.195 0.000 0.804 138 A CB -0.205 18.813 19.000 0.030 0.000 0.823 138 A HN 0.331 nan 8.150 nan 0.000 0.482 139 E N 1.211 121.499 120.200 0.146 0.000 2.086 139 E HA -0.218 4.127 4.350 -0.009 0.000 0.200 139 E C 1.614 178.304 176.600 0.150 0.000 1.012 139 E CA 1.615 58.081 56.400 0.111 0.000 0.812 139 E CB -0.139 29.590 29.700 0.048 0.000 0.743 139 E HN 0.417 nan 8.360 nan 0.000 0.453 140 R N -0.459 120.146 120.500 0.174 0.000 2.320 140 R HA 0.029 4.364 4.340 -0.009 0.000 0.211 140 R C 1.364 177.722 176.300 0.096 0.000 0.931 140 R CA 0.213 56.411 56.100 0.164 0.000 1.071 140 R CB -0.349 30.073 30.300 0.203 0.000 1.025 140 R HN 0.396 nan 8.270 nan 0.000 0.495 141 Y N 1.008 121.359 120.300 0.085 0.000 2.365 141 Y HA -0.057 4.496 4.550 0.005 0.000 0.293 141 Y C 1.276 177.176 175.900 0.001 0.000 1.119 141 Y CA 0.686 58.796 58.100 0.016 0.000 1.203 141 Y CB 0.381 38.862 38.460 0.035 0.000 1.026 141 Y HN 0.059 nan 8.280 nan 0.000 0.549 142 R N 0.000 120.601 120.500 0.169 0.000 2.786 142 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 142 R CA 0.000 56.161 56.100 0.102 0.000 0.921 142 R CB 0.000 30.354 30.300 0.090 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535