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 3nfd_1_E DATA FIRST_RESID 4 DATA SEQUENCE NREAXTVGVD LVHIPGFAEQ LSRPGSTFEQ VFSPLERRHA QTRRXXXXXX DATA SEQUENCE XXXXXAGSRT EHLAGRWAAK EAFIKAWSQA IYGKPPVIEP DLVNFAEIEV DATA SEQUENCE LPDRWGRVAL QLKGEVAAKL QESIGDVELA LSISHDGDYA TALCLLRYQR 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.481 175.510 -0.049 0.000 1.280 4 N CA 0.000 53.028 53.050 -0.037 0.000 0.885 4 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 5 R N 1.627 122.098 120.500 -0.048 0.000 2.240 5 R HA 0.194 4.535 4.340 0.000 0.000 0.203 5 R C -0.211 176.027 176.300 -0.104 0.000 1.011 5 R CA 0.414 56.478 56.100 -0.060 0.000 1.007 5 R CB -0.340 29.937 30.300 -0.037 0.000 0.911 5 R HN 0.444 nan 8.270 nan 0.000 0.468 6 E N 1.200 121.339 120.200 -0.102 0.000 2.417 6 E HA 0.204 4.554 4.350 0.000 0.000 0.261 6 E C -0.525 175.948 176.600 -0.212 0.000 1.000 6 E CA 0.114 56.429 56.400 -0.142 0.000 0.919 6 E CB 0.836 30.483 29.700 -0.089 0.000 0.955 6 E HN 0.150 nan 8.360 nan 0.000 0.455 10 V N -2.016 117.935 119.914 0.062 0.000 3.007 10 V HA 1.051 5.171 4.120 0.000 0.000 0.311 10 V C -0.101 176.017 176.094 0.040 0.000 1.120 10 V CA -0.249 62.081 62.300 0.050 0.000 0.980 10 V CB 1.568 33.413 31.823 0.037 0.000 1.033 10 V HN 1.806 nan 8.190 nan 0.000 0.429 11 G N 1.823 110.647 108.800 0.040 0.000 2.732 11 G HA2 0.704 4.664 3.960 0.000 0.000 0.295 11 G HA3 0.704 4.664 3.960 0.000 0.000 0.295 11 G C -0.939 173.979 174.900 0.031 0.000 1.456 11 G CA -0.166 44.952 45.100 0.029 0.000 1.050 11 G HN 1.847 nan 8.290 nan 0.000 0.525 12 V N -0.389 119.539 119.914 0.023 0.000 2.715 12 V HA 0.931 5.051 4.120 0.000 0.000 0.310 12 V C -1.189 174.915 176.094 0.017 0.000 1.054 12 V CA -1.152 61.161 62.300 0.023 0.000 0.928 12 V CB 2.153 33.989 31.823 0.022 0.000 1.007 12 V HN 0.620 nan 8.190 nan 0.000 0.437 13 D N 2.011 122.423 120.400 0.018 0.000 2.947 13 D HA 0.662 5.303 4.640 0.000 0.000 0.224 13 D C -1.752 174.576 176.300 0.046 0.000 1.230 13 D CA -0.292 53.717 54.000 0.015 0.000 0.871 13 D CB 2.183 42.963 40.800 -0.034 0.000 1.671 13 D HN 0.828 nan 8.370 nan 0.000 0.507 14 L N 3.793 125.063 121.223 0.079 0.000 2.362 14 L HA 0.710 5.050 4.340 0.000 0.000 0.275 14 L C -1.642 175.349 176.870 0.203 0.000 0.998 14 L CA -0.722 54.203 54.840 0.141 0.000 0.820 14 L CB 1.891 44.030 42.059 0.134 0.000 1.270 14 L HN 0.314 nan 8.230 nan 0.000 0.415 15 V N 4.522 124.578 119.914 0.237 0.000 2.407 15 V HA 0.290 4.411 4.120 0.000 0.000 0.291 15 V C -0.189 176.042 176.094 0.229 0.000 1.018 15 V CA -0.682 61.765 62.300 0.245 0.000 0.842 15 V CB 1.275 33.205 31.823 0.179 0.000 0.996 15 V HN 0.732 nan 8.190 nan 0.000 0.426 16 H N 5.225 124.348 119.070 0.089 0.000 3.017 16 H HA 0.218 4.774 4.556 0.000 0.000 0.276 16 H C 0.868 176.146 175.328 -0.084 0.000 1.062 16 H CA 0.077 55.995 56.048 -0.217 0.000 1.486 16 H CB 0.914 30.605 29.762 -0.119 0.000 1.507 16 H HN 0.675 nan 8.280 nan 0.000 0.508 17 I N 7.017 127.345 120.570 -0.404 0.000 2.226 17 I HA -0.174 3.996 4.170 0.000 0.000 0.245 17 I C -0.761 175.265 176.117 -0.152 0.000 1.100 17 I CA 0.402 61.590 61.300 -0.185 0.000 1.374 17 I CB -1.111 36.777 38.000 -0.187 0.000 1.057 17 I HN 0.525 nan 8.210 nan 0.000 0.413 18 P HA -0.154 nan 4.420 nan 0.000 0.215 18 P C 1.649 178.928 177.300 -0.034 0.000 1.153 18 P CA 1.811 64.776 63.100 -0.224 0.000 0.853 18 P CB -0.216 31.300 31.700 -0.306 0.000 0.788 19 G N -1.066 107.782 108.800 0.080 0.000 2.421 19 G HA2 -0.284 3.676 3.960 0.000 0.000 0.216 19 G HA3 -0.284 3.676 3.960 0.000 0.000 0.216 19 G C 1.433 176.418 174.900 0.142 0.000 1.171 19 G CA 0.402 45.608 45.100 0.175 0.000 0.775 19 G HN 0.219 nan 8.290 nan 0.000 0.543 20 F N 2.414 122.399 119.950 0.059 0.000 2.095 20 F HA 0.018 4.546 4.527 0.000 0.000 0.298 20 F C 2.804 178.650 175.800 0.077 0.000 1.104 20 F CA 1.636 59.700 58.000 0.106 0.000 1.232 20 F CB -0.235 38.832 39.000 0.112 0.000 0.987 20 F HN 0.230 nan 8.300 nan 0.000 0.475 21 A N 0.141 123.017 122.820 0.094 0.000 1.883 21 A HA -0.247 4.073 4.320 0.000 0.000 0.217 21 A C 2.285 179.811 177.584 -0.096 0.000 1.186 21 A CA 1.839 53.858 52.037 -0.030 0.000 0.624 21 A CB -1.055 17.965 19.000 0.034 0.000 0.822 21 A HN 0.523 nan 8.150 nan 0.000 0.444 22 E N 0.127 120.295 120.200 -0.053 0.000 2.110 22 E HA -0.231 4.119 4.350 0.000 0.000 0.193 22 E C 2.049 178.600 176.600 -0.082 0.000 0.988 22 E CA 1.726 58.095 56.400 -0.052 0.000 0.804 22 E CB -0.242 29.445 29.700 -0.022 0.000 0.745 22 E HN 0.788 nan 8.360 nan 0.000 0.458 23 Q N -0.112 119.620 119.800 -0.113 0.000 2.083 23 Q HA -0.091 4.249 4.340 0.000 0.000 0.198 23 Q C 2.297 178.251 176.000 -0.078 0.000 0.969 23 Q CA 1.035 56.753 55.803 -0.142 0.000 0.838 23 Q CB -0.069 28.518 28.738 -0.251 0.000 0.900 23 Q HN 0.172 nan 8.270 nan 0.000 0.436 24 L N 0.470 121.598 121.223 -0.158 0.000 2.056 24 L HA -0.113 4.228 4.340 0.000 0.000 0.207 24 L C 2.106 178.906 176.870 -0.117 0.000 1.078 24 L CA 2.015 56.741 54.840 -0.190 0.000 0.749 24 L CB -0.331 41.418 42.059 -0.516 0.000 0.901 24 L HN 0.185 nan 8.230 nan 0.000 0.433 25 S N -1.276 114.358 115.700 -0.111 0.000 2.575 25 S HA 0.025 4.495 4.470 0.000 0.000 0.215 25 S C 1.221 175.790 174.600 -0.052 0.000 0.966 25 S CA -0.455 57.703 58.200 -0.071 0.000 0.911 25 S CB -0.470 62.693 63.200 -0.063 0.000 0.780 25 S HN 0.399 nan 8.310 nan 0.000 0.514 26 R N 2.573 123.041 120.500 -0.053 0.000 2.522 26 R HA 0.180 4.520 4.340 0.000 0.000 0.284 26 R C -2.649 173.630 176.300 -0.034 0.000 1.032 26 R CA -1.474 54.599 56.100 -0.044 0.000 1.049 26 R CB -0.125 30.144 30.300 -0.052 0.000 0.956 26 R HN 0.120 nan 8.270 nan 0.000 0.422 27 P HA -0.053 nan 4.420 nan 0.000 0.260 27 P C 0.285 177.571 177.300 -0.023 0.000 1.172 27 P CA 1.335 64.421 63.100 -0.023 0.000 0.760 27 P CB 0.581 32.269 31.700 -0.020 0.000 0.773 28 G N 1.943 110.732 108.800 -0.018 0.000 2.225 28 G HA2 -0.276 3.684 3.960 0.000 0.000 0.254 28 G HA3 -0.276 3.684 3.960 0.000 0.000 0.254 28 G C 0.569 175.459 174.900 -0.017 0.000 0.988 28 G CA 0.229 45.319 45.100 -0.016 0.000 0.625 28 G HN 0.779 nan 8.290 nan 0.000 0.527 29 S N 0.633 116.321 115.700 -0.020 0.000 2.562 29 S HA 0.496 4.966 4.470 0.000 0.000 0.281 29 S C 1.434 176.038 174.600 0.007 0.000 1.333 29 S CA 1.307 59.498 58.200 -0.015 0.000 1.052 29 S CB 0.813 64.002 63.200 -0.017 0.000 0.884 29 S HN 1.275 nan 8.310 nan 0.000 0.506 30 T N 2.800 117.367 114.554 0.021 0.000 3.252 30 T HA 0.224 4.574 4.350 0.000 0.000 0.286 30 T C 1.073 175.826 174.700 0.087 0.000 1.013 30 T CA -0.402 61.723 62.100 0.040 0.000 0.914 30 T CB -0.658 68.228 68.868 0.029 0.000 1.131 30 T HN 0.659 nan 8.240 nan 0.000 0.529 31 F N 2.957 122.826 119.950 -0.135 0.000 2.202 31 F HA -0.159 4.368 4.527 0.000 0.000 0.301 31 F C 2.586 178.288 175.800 -0.164 0.000 1.082 31 F CA 1.346 59.213 58.000 -0.223 0.000 1.313 31 F CB 0.168 38.973 39.000 -0.324 0.000 1.024 31 F HN 0.339 nan 8.300 nan 0.000 0.495 32 E N 0.679 120.866 120.200 -0.021 0.000 2.267 32 E HA -0.299 4.051 4.350 0.000 0.000 0.197 32 E C 1.519 178.176 176.600 0.096 0.000 0.998 32 E CA 1.344 57.782 56.400 0.064 0.000 0.830 32 E CB -0.797 28.944 29.700 0.069 0.000 0.751 32 E HN 0.624 nan 8.360 nan 0.000 0.491 33 Q N 0.728 120.553 119.800 0.042 0.000 2.308 33 Q HA -0.122 4.218 4.340 0.000 0.000 0.209 33 Q C 2.409 178.421 176.000 0.020 0.000 0.985 33 Q CA 1.828 57.662 55.803 0.052 0.000 0.881 33 Q CB -0.375 28.400 28.738 0.063 0.000 0.917 33 Q HN 0.479 nan 8.270 nan 0.000 0.443 34 V N -2.727 117.101 119.914 -0.144 0.000 3.141 34 V HA -0.034 4.086 4.120 0.000 0.000 0.265 34 V C 0.516 176.443 176.094 -0.278 0.000 1.126 34 V CA 0.673 62.852 62.300 -0.202 0.000 1.141 34 V CB -0.597 30.965 31.823 -0.435 0.000 0.743 34 V HN -0.033 nan 8.190 nan 0.000 0.492 35 F N 2.220 122.221 119.950 0.084 0.000 2.408 35 F HA 0.653 5.180 4.527 0.000 0.000 0.344 35 F C 1.113 176.964 175.800 0.084 0.000 1.112 35 F CA -0.473 57.581 58.000 0.089 0.000 1.096 35 F CB 1.293 40.319 39.000 0.044 0.000 1.129 35 F HN 0.140 nan 8.300 nan 0.000 0.486 36 S N 3.113 118.967 115.700 0.256 0.000 2.589 36 S HA 0.188 4.658 4.470 0.000 0.000 0.265 36 S C -1.857 172.832 174.600 0.149 0.000 1.342 36 S CA -0.948 57.350 58.200 0.163 0.000 1.005 36 S CB 0.762 64.035 63.200 0.123 0.000 0.909 36 S HN 0.398 nan 8.310 nan 0.000 0.555 37 P HA -0.153 nan 4.420 nan 0.000 0.216 37 P C 1.721 179.068 177.300 0.078 0.000 1.154 37 P CA 0.928 64.075 63.100 0.079 0.000 0.865 37 P CB -0.103 31.631 31.700 0.056 0.000 0.789 38 L N -0.156 121.113 121.223 0.076 0.000 2.012 38 L HA -0.213 4.128 4.340 0.000 0.000 0.210 38 L C 2.290 179.226 176.870 0.109 0.000 1.073 38 L CA 1.901 56.785 54.840 0.072 0.000 0.748 38 L CB -0.671 41.417 42.059 0.048 0.000 0.891 38 L HN -0.074 nan 8.230 nan 0.000 0.431 39 E N -0.619 119.663 120.200 0.137 0.000 2.110 39 E HA -0.224 4.126 4.350 0.000 0.000 0.193 39 E C 2.284 178.962 176.600 0.130 0.000 0.988 39 E CA 1.153 57.658 56.400 0.175 0.000 0.804 39 E CB -0.017 29.831 29.700 0.246 0.000 0.745 39 E HN 0.498 nan 8.360 nan 0.000 0.458 40 R N 0.535 121.094 120.500 0.097 0.000 2.090 40 R HA -0.081 4.260 4.340 0.000 0.000 0.228 40 R C 2.511 178.823 176.300 0.021 0.000 1.110 40 R CA 1.303 57.423 56.100 0.033 0.000 0.973 40 R CB -0.282 30.050 30.300 0.054 0.000 0.869 40 R HN 0.220 nan 8.270 nan 0.000 0.440 41 R N -0.223 120.304 120.500 0.047 0.000 2.073 41 R HA -0.127 4.213 4.340 0.000 0.000 0.229 41 R C 2.051 178.365 176.300 0.022 0.000 1.120 41 R CA 1.759 57.875 56.100 0.025 0.000 0.967 41 R CB -0.817 29.502 30.300 0.031 0.000 0.862 41 R HN 0.245 nan 8.270 nan 0.000 0.436 42 H N 1.116 120.172 119.070 -0.024 0.000 2.352 42 H HA 0.029 4.586 4.556 0.000 0.000 0.299 42 H C 2.091 177.339 175.328 -0.132 0.000 1.097 42 H CA 2.134 58.151 56.048 -0.051 0.000 1.311 42 H CB -0.166 29.598 29.762 0.004 0.000 1.377 42 H HN 0.401 nan 8.280 nan 0.000 0.504 43 A N 0.565 123.315 122.820 -0.117 0.000 1.908 43 A HA -0.219 4.101 4.320 0.000 0.000 0.218 43 A C 2.280 179.709 177.584 -0.259 0.000 1.181 43 A CA 1.630 53.518 52.037 -0.248 0.000 0.627 43 A CB -0.437 18.546 19.000 -0.028 0.000 0.818 43 A HN 0.513 nan 8.150 nan 0.000 0.445 44 Q N -0.795 118.906 119.800 -0.164 0.000 2.077 44 Q HA -0.184 4.156 4.340 0.000 0.000 0.206 44 Q C 2.144 178.041 176.000 -0.172 0.000 0.989 44 Q CA 2.116 57.838 55.803 -0.135 0.000 0.853 44 Q CB -1.255 27.431 28.738 -0.086 0.000 0.907 44 Q HN 0.597 nan 8.270 nan 0.000 0.418 45 T N -0.297 114.128 114.554 -0.216 0.000 2.977 45 T HA -0.131 4.220 4.350 0.000 0.000 0.271 45 T C 1.298 175.832 174.700 -0.276 0.000 1.105 45 T CA 1.463 63.428 62.100 -0.225 0.000 1.116 45 T CB 0.089 68.810 68.868 -0.245 0.000 0.878 45 T HN 0.401 nan 8.240 nan 0.000 0.509 46 R N -1.982 118.298 120.500 -0.367 0.000 1.464 46 R HA -0.140 4.200 4.340 0.000 0.000 0.136 46 R C -0.346 175.701 176.300 -0.422 0.000 0.852 46 R CA 0.404 56.324 56.100 -0.300 0.000 1.874 46 R CB -0.600 29.590 30.300 -0.182 0.000 0.774 46 R HN 0.106 nan 8.270 nan 0.000 0.651 60 G N -0.701 108.075 108.800 -0.040 0.000 3.215 60 G HA2 0.606 4.566 3.960 0.000 0.000 0.236 60 G HA3 0.606 4.566 3.960 0.000 0.000 0.236 60 G C 0.540 175.417 174.900 -0.038 0.000 1.029 60 G CA 1.482 46.561 45.100 -0.035 0.000 0.909 60 G HN 2.654 nan 8.290 nan 0.000 0.543 61 S N -0.748 114.921 115.700 -0.053 0.000 3.845 61 S HA -0.295 4.175 4.470 0.000 0.000 0.641 61 S C 1.029 175.597 174.600 -0.052 0.000 1.900 61 S CA 1.038 59.209 58.200 -0.050 0.000 2.062 61 S CB -0.944 62.215 63.200 -0.068 0.000 0.327 61 S HN 0.992 nan 8.310 nan 0.000 1.788 62 R N -0.600 119.857 120.500 -0.073 0.000 1.625 62 R HA -0.329 4.011 4.340 0.000 0.000 0.111 62 R C 2.130 178.425 176.300 -0.009 0.000 0.948 62 R CA 3.178 59.245 56.100 -0.055 0.000 0.424 62 R CB -2.254 28.004 30.300 -0.069 0.000 0.571 62 R HN 0.937 nan 8.270 nan 0.000 0.263 63 T N 0.321 114.871 114.554 -0.007 0.000 2.674 63 T HA -0.132 4.218 4.350 0.000 0.000 0.265 63 T C 1.522 176.233 174.700 0.018 0.000 1.039 63 T CA 1.766 63.901 62.100 0.058 0.000 1.150 63 T CB -0.247 68.656 68.868 0.059 0.000 0.864 63 T HN 0.437 nan 8.240 nan 0.000 0.427 64 E N -0.063 120.080 120.200 -0.095 0.000 2.085 64 E HA -0.216 4.134 4.350 0.000 0.000 0.194 64 E C 2.090 178.490 176.600 -0.333 0.000 0.994 64 E CA 1.340 57.567 56.400 -0.289 0.000 0.801 64 E CB -0.197 29.241 29.700 -0.436 0.000 0.743 64 E HN 0.597 nan 8.360 nan 0.000 0.453 65 H N 0.377 119.292 119.070 -0.258 0.000 2.290 65 H HA -0.137 4.419 4.556 0.000 0.000 0.298 65 H C 1.851 177.103 175.328 -0.127 0.000 1.087 65 H CA 1.408 57.375 56.048 -0.134 0.000 1.291 65 H CB -0.046 29.665 29.762 -0.085 0.000 1.369 65 H HN 0.025 nan 8.280 nan 0.000 0.492 66 L N 0.693 121.800 121.223 -0.194 0.000 2.042 66 L HA -0.091 4.249 4.340 0.000 0.000 0.210 66 L C 2.783 179.474 176.870 -0.300 0.000 1.076 66 L CA 1.785 56.440 54.840 -0.309 0.000 0.749 66 L CB -1.817 40.070 42.059 -0.287 0.000 0.893 66 L HN 0.527 nan 8.230 nan 0.000 0.432 67 A N -0.321 122.132 122.820 -0.611 0.000 1.917 67 A HA -0.182 4.139 4.320 0.000 0.000 0.219 67 A C 2.445 179.826 177.584 -0.339 0.000 1.182 67 A CA 1.919 53.352 52.037 -1.006 0.000 0.633 67 A CB -1.252 17.281 19.000 -0.778 0.000 0.819 67 A HN 0.450 nan 8.150 nan 0.000 0.448 68 G N -1.165 107.518 108.800 -0.194 0.000 2.408 68 G HA2 -0.163 3.798 3.960 0.000 0.000 0.217 68 G HA3 -0.163 3.798 3.960 0.000 0.000 0.217 68 G C 1.651 176.541 174.900 -0.017 0.000 1.150 68 G CA 0.969 46.038 45.100 -0.051 0.000 0.776 68 G HN 0.428 nan 8.290 nan 0.000 0.542 69 R N -0.378 120.104 120.500 -0.030 0.000 2.081 69 R HA -0.009 4.331 4.340 0.000 0.000 0.235 69 R C 2.073 178.552 176.300 0.298 0.000 1.131 69 R CA 0.720 56.901 56.100 0.135 0.000 0.960 69 R CB -0.901 29.522 30.300 0.206 0.000 0.856 69 R HN 0.673 nan 8.270 nan 0.000 0.436 70 W N 0.733 122.103 121.300 0.117 0.000 2.355 70 W HA -0.204 4.456 4.660 0.000 0.000 0.309 70 W C 1.712 178.256 176.519 0.042 0.000 1.206 70 W CA 1.367 58.749 57.345 0.063 0.000 1.284 70 W CB -0.126 29.370 29.460 0.061 0.000 1.145 70 W HN 0.199 nan 8.180 nan 0.000 0.502 71 A N 1.144 123.945 122.820 -0.031 0.000 1.917 71 A HA -0.192 4.128 4.320 0.000 0.000 0.219 71 A C 2.104 179.639 177.584 -0.083 0.000 1.182 71 A CA 2.871 54.849 52.037 -0.099 0.000 0.633 71 A CB -1.391 17.607 19.000 -0.003 0.000 0.819 71 A HN 0.372 nan 8.150 nan 0.000 0.448 72 A N -0.203 122.611 122.820 -0.009 0.000 1.877 72 A HA -0.179 4.141 4.320 0.000 0.000 0.216 72 A C 2.104 179.724 177.584 0.061 0.000 1.186 72 A CA 1.881 53.940 52.037 0.036 0.000 0.620 72 A CB -0.487 18.547 19.000 0.056 0.000 0.822 72 A HN 0.574 nan 8.150 nan 0.000 0.443 73 K N -0.282 120.142 120.400 0.039 0.000 2.032 73 K HA -0.162 4.158 4.320 0.000 0.000 0.209 73 K C 1.954 178.612 176.600 0.097 0.000 1.048 73 K CA 1.527 57.887 56.287 0.122 0.000 0.927 73 K CB -0.213 32.385 32.500 0.163 0.000 0.712 73 K HN 0.463 nan 8.250 nan 0.000 0.441 74 E N 0.585 120.653 120.200 -0.219 0.000 2.110 74 E HA -0.156 4.194 4.350 0.000 0.000 0.193 74 E C 2.115 178.691 176.600 -0.039 0.000 0.988 74 E CA 1.115 57.399 56.400 -0.193 0.000 0.804 74 E CB -0.160 29.277 29.700 -0.438 0.000 0.745 74 E HN 0.342 nan 8.360 nan 0.000 0.458 75 A N 1.003 123.816 122.820 -0.011 0.000 1.933 75 A HA -0.161 4.159 4.320 0.000 0.000 0.218 75 A C 2.040 179.679 177.584 0.093 0.000 1.175 75 A CA 1.114 53.173 52.037 0.037 0.000 0.628 75 A CB -0.784 18.244 19.000 0.046 0.000 0.814 75 A HN 0.309 nan 8.150 nan 0.000 0.444 76 F N 0.610 120.581 119.950 0.035 0.000 2.113 76 F HA -0.167 4.360 4.527 0.000 0.000 0.297 76 F C 1.940 177.820 175.800 0.134 0.000 1.103 76 F CA 1.544 59.586 58.000 0.071 0.000 1.248 76 F CB -0.083 38.953 39.000 0.060 0.000 0.999 76 F HN 0.123 nan 8.300 nan 0.000 0.475 77 I N 1.338 121.855 120.570 -0.089 0.000 2.145 77 I HA -0.343 3.828 4.170 0.000 0.000 0.244 77 I C 2.251 178.265 176.117 -0.172 0.000 1.075 77 I CA 1.691 62.904 61.300 -0.145 0.000 1.332 77 I CB -1.398 36.634 38.000 0.054 0.000 1.033 77 I HN 0.274 nan 8.210 nan 0.000 0.410 78 K N 0.591 120.936 120.400 -0.092 0.000 2.009 78 K HA -0.158 4.162 4.320 0.000 0.000 0.210 78 K C 2.211 178.772 176.600 -0.064 0.000 1.049 78 K CA 1.739 57.987 56.287 -0.065 0.000 0.929 78 K CB -0.330 32.156 32.500 -0.023 0.000 0.714 78 K HN 0.324 nan 8.250 nan 0.000 0.440 79 A N 1.200 123.980 122.820 -0.067 0.000 1.908 79 A HA -0.210 4.110 4.320 0.000 0.000 0.218 79 A C 1.935 179.498 177.584 -0.035 0.000 1.181 79 A CA 1.521 53.541 52.037 -0.029 0.000 0.627 79 A CB -0.866 18.142 19.000 0.013 0.000 0.818 79 A HN 0.590 nan 8.150 nan 0.000 0.445 80 W N 1.480 122.519 121.300 -0.435 0.000 2.354 80 W HA -0.129 4.531 4.660 0.000 0.000 0.315 80 W C 2.402 178.758 176.519 -0.272 0.000 1.206 80 W CA 1.499 58.581 57.345 -0.437 0.000 1.290 80 W CB -1.069 27.974 29.460 -0.695 0.000 1.152 80 W HN 0.326 nan 8.180 nan 0.000 0.489 81 S N 0.660 116.236 115.700 -0.206 0.000 2.380 81 S HA -0.299 4.172 4.470 0.000 0.000 0.229 81 S C 1.737 176.290 174.600 -0.079 0.000 1.043 81 S CA 1.812 59.867 58.200 -0.241 0.000 1.038 81 S CB -0.618 62.460 63.200 -0.203 0.000 0.872 81 S HN 0.352 nan 8.310 nan 0.000 0.456 82 Q N 0.721 120.519 119.800 -0.004 0.000 2.170 82 Q HA 0.009 4.349 4.340 0.000 0.000 0.203 82 Q C 2.474 178.539 176.000 0.109 0.000 0.976 82 Q CA 1.339 57.191 55.803 0.081 0.000 0.858 82 Q CB -0.636 28.145 28.738 0.072 0.000 0.907 82 Q HN 0.625 nan 8.270 nan 0.000 0.433 83 A N 1.278 124.133 122.820 0.058 0.000 2.015 83 A HA -0.095 4.225 4.320 0.000 0.000 0.219 83 A C 1.753 179.363 177.584 0.044 0.000 1.163 83 A CA 0.994 53.040 52.037 0.016 0.000 0.646 83 A CB -0.490 18.292 19.000 -0.364 0.000 0.806 83 A HN 0.469 nan 8.150 nan 0.000 0.448 84 I N -4.712 115.872 120.570 0.024 0.000 3.637 84 I HA 0.372 4.542 4.170 0.000 0.000 0.342 84 I C 0.121 176.261 176.117 0.038 0.000 1.545 84 I CA -1.016 60.295 61.300 0.020 0.000 1.126 84 I CB -0.337 37.629 38.000 -0.056 0.000 1.375 84 I HN 0.163 nan 8.210 nan 0.000 0.467 85 Y N 2.844 123.132 120.300 -0.021 0.000 2.811 85 Y HA 0.260 4.810 4.550 0.000 0.000 0.334 85 Y C 1.564 177.455 175.900 -0.016 0.000 1.247 85 Y CA 1.727 59.815 58.100 -0.020 0.000 1.526 85 Y CB 0.569 39.031 38.460 0.002 0.000 1.284 85 Y HN 0.626 nan 8.280 nan 0.000 0.586 86 G N 3.563 112.107 108.800 -0.427 0.000 2.199 86 G HA2 -0.280 3.680 3.960 0.000 0.000 0.254 86 G HA3 -0.280 3.680 3.960 0.000 0.000 0.254 86 G C -0.063 174.753 174.900 -0.141 0.000 0.982 86 G CA 0.353 45.292 45.100 -0.269 0.000 0.632 86 G HN 0.625 nan 8.290 nan 0.000 0.529 87 K N 0.984 121.313 120.400 -0.118 0.000 2.281 87 K HA 0.650 4.970 4.320 0.000 0.000 0.242 87 K C -2.441 174.085 176.600 -0.123 0.000 0.971 87 K CA -1.954 54.277 56.287 -0.092 0.000 0.834 87 K CB 1.871 34.340 32.500 -0.052 0.000 1.181 87 K HN 0.056 nan 8.250 nan 0.000 0.435 88 P HA 0.189 nan 4.420 nan 0.000 0.274 88 P C -2.561 174.647 177.300 -0.154 0.000 1.231 88 P CA -1.262 61.767 63.100 -0.119 0.000 0.790 88 P CB -0.446 31.201 31.700 -0.089 0.000 0.951 89 P HA -0.046 nan 4.420 nan 0.000 0.264 89 P C 1.128 178.291 177.300 -0.228 0.000 1.183 89 P CA 0.091 63.039 63.100 -0.254 0.000 0.763 89 P CB 0.282 31.851 31.700 -0.219 0.000 0.807 90 V N 3.717 123.443 119.914 -0.313 0.000 2.323 90 V HA -0.113 4.007 4.120 0.000 0.000 0.244 90 V C 1.211 177.220 176.094 -0.142 0.000 1.041 90 V CA 1.492 63.681 62.300 -0.185 0.000 1.025 90 V CB -0.472 31.278 31.823 -0.122 0.000 0.656 90 V HN 0.456 nan 8.190 nan 0.000 0.451 91 I N 0.245 120.675 120.570 -0.234 0.000 2.389 91 I HA 0.292 4.462 4.170 0.000 0.000 0.288 91 I C -0.011 176.010 176.117 -0.161 0.000 0.999 91 I CA -0.543 60.673 61.300 -0.139 0.000 1.129 91 I CB 1.792 39.738 38.000 -0.089 0.000 1.288 91 I HN 0.085 nan 8.210 nan 0.000 0.444 92 E N 7.975 128.116 120.200 -0.099 0.000 2.694 92 E HA -0.075 4.276 4.350 0.000 0.000 0.250 92 E C -1.656 174.903 176.600 -0.068 0.000 0.963 92 E CA -0.659 55.693 56.400 -0.079 0.000 0.949 92 E CB 0.698 30.372 29.700 -0.042 0.000 0.911 92 E HN 0.309 nan 8.360 nan 0.000 0.500 93 P HA -0.213 nan 4.420 nan 0.000 0.218 93 P C 0.305 177.642 177.300 0.061 0.000 1.154 93 P CA 1.224 64.309 63.100 -0.026 0.000 0.872 93 P CB 0.235 31.926 31.700 -0.015 0.000 0.790 94 D N -1.965 118.469 120.400 0.057 0.000 2.347 94 D HA -0.019 4.621 4.640 0.000 0.000 0.215 94 D C 1.287 177.641 176.300 0.089 0.000 0.976 94 D CA 0.701 54.757 54.000 0.093 0.000 0.884 94 D CB -0.104 40.730 40.800 0.055 0.000 0.915 94 D HN 0.091 nan 8.370 nan 0.000 0.526 95 L N 0.006 121.256 121.223 0.045 0.000 2.616 95 L HA 0.118 4.458 4.340 0.000 0.000 0.229 95 L C 0.431 177.310 176.870 0.015 0.000 1.110 95 L CA 0.095 54.954 54.840 0.032 0.000 0.884 95 L CB 0.019 42.083 42.059 0.009 0.000 1.115 95 L HN -0.257 nan 8.230 nan 0.000 0.481 96 V N 1.638 121.534 119.914 -0.030 0.000 2.617 96 V HA -0.082 4.038 4.120 0.000 0.000 0.304 96 V C 0.769 176.810 176.094 -0.088 0.000 1.040 96 V CA 0.038 62.243 62.300 -0.158 0.000 1.149 96 V CB 0.281 31.813 31.823 -0.486 0.000 0.914 96 V HN 0.371 nan 8.190 nan 0.000 0.487 97 N N 4.242 122.906 118.700 -0.060 0.000 2.482 97 N HA 0.202 4.943 4.740 0.000 0.000 0.242 97 N C 0.393 175.914 175.510 0.019 0.000 1.100 97 N CA -0.119 52.953 53.050 0.037 0.000 0.946 97 N CB 0.232 38.746 38.487 0.047 0.000 1.227 97 N HN 0.500 nan 8.380 nan 0.000 0.508 98 F N 1.857 121.885 119.950 0.129 0.000 2.451 98 F HA 0.022 4.549 4.527 0.001 0.000 0.299 98 F C 2.200 178.054 175.800 0.091 0.000 1.101 98 F CA 0.667 58.753 58.000 0.144 0.000 1.436 98 F CB 0.002 39.148 39.000 0.242 0.000 1.074 98 F HN 0.631 nan 8.300 nan 0.000 0.553 99 A N -0.362 122.585 122.820 0.211 0.000 2.216 99 A HA -0.121 4.199 4.320 0.000 0.000 0.214 99 A C 1.899 179.542 177.584 0.098 0.000 1.160 99 A CA 1.069 53.192 52.037 0.144 0.000 0.725 99 A CB -0.611 18.461 19.000 0.119 0.000 0.784 99 A HN 0.428 nan 8.150 nan 0.000 0.472 100 E N -0.829 119.413 120.200 0.070 0.000 2.478 100 E HA 0.129 4.479 4.350 0.000 0.000 0.194 100 E C -0.468 176.121 176.600 -0.018 0.000 1.045 100 E CA 0.091 56.504 56.400 0.022 0.000 0.868 100 E CB 0.122 29.828 29.700 0.011 0.000 0.885 100 E HN 0.630 nan 8.360 nan 0.000 0.505 101 I N 2.017 122.596 120.570 0.014 0.000 2.479 101 I HA 0.125 4.295 4.170 0.000 0.000 0.279 101 I C -0.183 175.940 176.117 0.010 0.000 1.102 101 I CA -0.260 61.011 61.300 -0.048 0.000 1.196 101 I CB 0.740 38.770 38.000 0.050 0.000 1.427 101 I HN -0.082 nan 8.210 nan 0.000 0.503 102 E N 4.572 124.755 120.200 -0.027 0.000 2.227 102 E HA 0.376 4.726 4.350 0.000 0.000 0.282 102 E C -0.926 175.674 176.600 -0.000 0.000 1.015 102 E CA -0.646 55.767 56.400 0.022 0.000 0.823 102 E CB 1.478 31.184 29.700 0.011 0.000 1.081 102 E HN 0.238 nan 8.360 nan 0.000 0.396 103 V N 6.119 126.060 119.914 0.045 0.000 2.368 103 V HA 0.159 4.280 4.120 0.000 0.000 0.266 103 V C -0.243 175.849 176.094 -0.003 0.000 1.045 103 V CA -0.506 61.807 62.300 0.022 0.000 0.899 103 V CB 0.731 32.583 31.823 0.048 0.000 1.006 103 V HN 0.547 nan 8.190 nan 0.000 0.470 104 L N 9.955 131.160 121.223 -0.029 0.000 2.280 104 L HA 0.680 5.020 4.340 0.000 0.000 0.287 104 L C -2.257 174.569 176.870 -0.074 0.000 1.023 104 L CA -1.652 53.154 54.840 -0.056 0.000 0.819 104 L CB 1.676 43.709 42.059 -0.044 0.000 1.212 104 L HN 0.395 nan 8.230 nan 0.000 0.420 105 P HA 0.288 nan 4.420 nan 0.000 0.286 105 P C -1.287 175.956 177.300 -0.095 0.000 1.261 105 P CA -0.445 62.573 63.100 -0.137 0.000 0.821 105 P CB 1.369 32.871 31.700 -0.330 0.000 1.013 106 D N 1.500 121.894 120.400 -0.010 0.000 2.447 106 D HA 0.061 4.701 4.640 0.000 0.000 0.265 106 D C 1.302 177.553 176.300 -0.083 0.000 1.250 106 D CA -0.505 53.501 54.000 0.009 0.000 1.046 106 D CB 0.438 41.331 40.800 0.155 0.000 1.095 106 D HN 0.306 nan 8.370 nan 0.000 0.555 107 R N -0.779 119.553 120.500 -0.281 0.000 2.159 107 R HA -0.066 4.275 4.340 0.000 0.000 0.237 107 R C 0.728 176.634 176.300 -0.657 0.000 1.131 107 R CA 1.085 56.783 56.100 -0.669 0.000 0.982 107 R CB -0.076 29.416 30.300 -1.348 0.000 0.868 107 R HN 0.611 nan 8.270 nan 0.000 0.453 108 W N -0.350 120.965 121.300 0.025 0.000 3.123 108 W HA 0.350 5.010 4.660 0.000 0.000 0.383 108 W C 0.674 177.218 176.519 0.041 0.000 1.102 108 W CA 0.274 57.637 57.345 0.030 0.000 1.865 108 W CB 0.675 30.146 29.460 0.019 0.000 1.111 108 W HN 0.444 nan 8.180 nan 0.000 0.621 109 G N 1.835 110.738 108.800 0.171 0.000 2.159 109 G HA2 -0.284 3.677 3.960 0.000 0.000 0.256 109 G HA3 -0.284 3.677 3.960 0.000 0.000 0.256 109 G C 0.410 175.392 174.900 0.137 0.000 0.977 109 G CA -0.339 44.853 45.100 0.154 0.000 0.652 109 G HN 0.012 nan 8.290 nan 0.000 0.531 110 R N 0.071 120.661 120.500 0.150 0.000 2.641 110 R HA 0.604 4.945 4.340 0.000 0.000 0.269 110 R C 0.606 176.949 176.300 0.071 0.000 1.074 110 R CA 0.073 56.238 56.100 0.108 0.000 1.133 110 R CB 0.450 30.817 30.300 0.113 0.000 1.029 110 R HN 0.978 nan 8.270 nan 0.000 0.488 111 V N -2.657 117.288 119.914 0.052 0.000 2.769 111 V HA 0.967 5.087 4.120 0.000 0.000 0.312 111 V C -0.409 175.696 176.094 0.019 0.000 1.061 111 V CA -1.161 61.157 62.300 0.030 0.000 0.931 111 V CB 1.925 33.768 31.823 0.034 0.000 1.010 111 V HN 0.916 nan 8.190 nan 0.000 0.433 112 A N 3.953 126.774 122.820 0.002 0.000 2.449 112 A HA 0.840 5.160 4.320 0.000 0.000 0.302 112 A C -0.871 176.692 177.584 -0.035 0.000 1.048 112 A CA -0.842 51.188 52.037 -0.011 0.000 0.708 112 A CB 1.582 20.576 19.000 -0.012 0.000 1.274 112 A HN 1.039 nan 8.150 nan 0.000 0.410 113 L N 2.168 123.355 121.223 -0.060 0.000 2.360 113 L HA 0.304 4.644 4.340 0.000 0.000 0.276 113 L C -0.080 176.706 176.870 -0.140 0.000 1.121 113 L CA -0.064 54.701 54.840 -0.125 0.000 0.845 113 L CB 0.693 42.626 42.059 -0.210 0.000 1.143 113 L HN 0.600 nan 8.230 nan 0.000 0.452 114 Q N 5.301 125.019 119.800 -0.138 0.000 2.309 114 Q HA 0.505 4.846 4.340 0.000 0.000 0.270 114 Q C -0.926 174.980 176.000 -0.158 0.000 1.023 114 Q CA -0.409 55.319 55.803 -0.125 0.000 0.758 114 Q CB 2.670 31.364 28.738 -0.074 0.000 1.247 114 Q HN 0.561 nan 8.270 nan 0.000 0.455 115 L N 2.770 123.874 121.223 -0.198 0.000 2.343 115 L HA 0.589 4.929 4.340 0.000 0.000 0.275 115 L C 0.451 177.247 176.870 -0.124 0.000 1.056 115 L CA -0.520 54.193 54.840 -0.212 0.000 0.804 115 L CB 0.897 42.772 42.059 -0.306 0.000 1.203 115 L HN 0.467 nan 8.230 nan 0.000 0.440 116 K N 0.556 120.904 120.400 -0.088 0.000 2.469 116 K HA 0.755 5.076 4.320 0.000 0.000 0.268 116 K C 0.202 176.784 176.600 -0.030 0.000 1.027 116 K CA -0.383 55.874 56.287 -0.050 0.000 0.893 116 K CB 1.441 33.923 32.500 -0.029 0.000 1.460 116 K HN 0.609 nan 8.250 nan 0.000 0.449 117 G N 1.170 109.961 108.800 -0.015 0.000 2.614 117 G HA2 -0.437 3.524 3.960 0.000 0.000 0.303 117 G HA3 -0.437 3.524 3.960 0.000 0.000 0.303 117 G C 0.811 175.714 174.900 0.005 0.000 1.270 117 G CA 0.942 46.042 45.100 -0.000 0.000 0.988 117 G HN 0.925 nan 8.290 nan 0.000 0.551 118 E N -0.513 119.700 120.200 0.022 0.000 2.077 118 E HA -0.075 4.275 4.350 0.000 0.000 0.193 118 E C 2.820 179.463 176.600 0.072 0.000 0.989 118 E CA 1.745 58.172 56.400 0.045 0.000 0.800 118 E CB -0.203 29.527 29.700 0.051 0.000 0.746 118 E HN 0.386 nan 8.360 nan 0.000 0.452 119 V N 1.271 121.224 119.914 0.066 0.000 2.255 119 V HA -0.320 3.800 4.120 0.000 0.000 0.247 119 V C 2.470 178.516 176.094 -0.080 0.000 1.051 119 V CA 2.064 64.412 62.300 0.079 0.000 1.018 119 V CB -0.850 31.019 31.823 0.077 0.000 0.641 119 V HN 0.449 nan 8.190 nan 0.000 0.445 120 A N -0.351 122.415 122.820 -0.090 0.000 1.898 120 A HA -0.079 4.241 4.320 0.000 0.000 0.216 120 A C 2.408 179.934 177.584 -0.097 0.000 1.181 120 A CA 2.085 54.044 52.037 -0.129 0.000 0.620 120 A CB -0.795 18.146 19.000 -0.098 0.000 0.819 120 A HN 0.582 nan 8.150 nan 0.000 0.442 121 A N -0.408 122.388 122.820 -0.040 0.000 1.877 121 A HA -0.135 4.185 4.320 0.000 0.000 0.216 121 A C 2.085 179.673 177.584 0.008 0.000 1.186 121 A CA 1.768 53.798 52.037 -0.012 0.000 0.620 121 A CB -0.343 18.663 19.000 0.010 0.000 0.822 121 A HN 0.317 nan 8.150 nan 0.000 0.443 122 K N -0.755 119.680 120.400 0.058 0.000 2.217 122 K HA 0.006 4.326 4.320 0.000 0.000 0.202 122 K C 1.818 178.521 176.600 0.173 0.000 1.051 122 K CA 0.794 57.184 56.287 0.170 0.000 0.952 122 K CB -0.510 32.182 32.500 0.320 0.000 0.736 122 K HN 0.451 nan 8.250 nan 0.000 0.453 123 L N 1.535 122.640 121.223 -0.196 0.000 2.056 123 L HA -0.169 4.171 4.340 0.000 0.000 0.207 123 L C 2.469 179.211 176.870 -0.213 0.000 1.078 123 L CA 1.785 56.303 54.840 -0.537 0.000 0.749 123 L CB -0.502 41.044 42.059 -0.855 0.000 0.901 123 L HN 0.059 nan 8.230 nan 0.000 0.433 124 Q N 0.061 119.784 119.800 -0.129 0.000 2.084 124 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 124 Q C 2.041 178.033 176.000 -0.012 0.000 0.978 124 Q CA 2.211 57.976 55.803 -0.064 0.000 0.844 124 Q CB -0.158 28.552 28.738 -0.047 0.000 0.898 124 Q HN 0.673 nan 8.270 nan 0.000 0.426 125 E N -0.479 119.731 120.200 0.016 0.000 2.072 125 E HA -0.148 4.202 4.350 0.000 0.000 0.191 125 E C 2.029 178.667 176.600 0.063 0.000 0.985 125 E CA 1.365 57.790 56.400 0.042 0.000 0.801 125 E CB -0.104 29.629 29.700 0.054 0.000 0.750 125 E HN 0.530 nan 8.360 nan 0.000 0.452 126 S N 1.189 116.952 115.700 0.106 0.000 2.371 126 S HA -0.098 4.372 4.470 0.000 0.000 0.224 126 S C 2.057 176.707 174.600 0.084 0.000 1.029 126 S CA 1.236 59.517 58.200 0.135 0.000 0.978 126 S CB -0.319 63.056 63.200 0.292 0.000 0.833 126 S HN 0.484 nan 8.310 nan 0.000 0.466 127 I N -3.393 117.196 120.570 0.033 0.000 4.442 127 I HA 0.605 4.776 4.170 0.000 0.000 0.331 127 I C 0.862 177.000 176.117 0.035 0.000 1.364 127 I CA -0.151 61.145 61.300 -0.005 0.000 1.207 127 I CB 0.471 38.339 38.000 -0.220 0.000 1.298 127 I HN 0.495 nan 8.210 nan 0.000 0.463 128 G N 2.035 110.843 108.800 0.013 0.000 2.545 128 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 128 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 128 G C -1.184 173.719 174.900 0.005 0.000 1.314 128 G CA -0.130 44.985 45.100 0.024 0.000 0.906 128 G HN 0.326 nan 8.290 nan 0.000 0.563 129 D N 0.809 121.222 120.400 0.022 0.000 2.455 129 D HA 0.424 5.065 4.640 0.000 0.000 0.241 129 D C 0.990 177.313 176.300 0.038 0.000 1.138 129 D CA 0.991 54.999 54.000 0.014 0.000 0.877 129 D CB 1.391 42.203 40.800 0.019 0.000 1.187 129 D HN 1.335 nan 8.370 nan 0.000 0.451 130 V N -0.710 119.214 119.914 0.016 0.000 3.074 130 V HA 0.698 4.818 4.120 0.000 0.000 0.314 130 V C -0.572 175.542 176.094 0.033 0.000 1.117 130 V CA -1.025 61.303 62.300 0.047 0.000 1.014 130 V CB 2.239 34.080 31.823 0.029 0.000 1.057 130 V HN 0.389 nan 8.190 nan 0.000 0.438 131 E N 1.352 121.585 120.200 0.055 0.000 2.210 131 E HA 0.722 5.072 4.350 0.000 0.000 0.266 131 E C -1.575 175.058 176.600 0.055 0.000 0.883 131 E CA -0.540 55.883 56.400 0.039 0.000 0.761 131 E CB 1.810 31.532 29.700 0.036 0.000 1.156 131 E HN 0.842 nan 8.360 nan 0.000 0.412 132 L N 2.943 124.189 121.223 0.039 0.000 2.346 132 L HA 0.881 5.222 4.340 0.000 0.000 0.274 132 L C -0.608 176.286 176.870 0.042 0.000 1.007 132 L CA -1.034 53.839 54.840 0.056 0.000 0.818 132 L CB 1.977 44.058 42.059 0.036 0.000 1.284 132 L HN 0.645 nan 8.230 nan 0.000 0.424 133 A N 3.152 126.005 122.820 0.055 0.000 2.414 133 A HA 0.870 5.191 4.320 0.000 0.000 0.306 133 A C -1.574 176.041 177.584 0.052 0.000 1.054 133 A CA -0.423 51.640 52.037 0.043 0.000 0.724 133 A CB 1.969 20.991 19.000 0.038 0.000 1.267 133 A HN 0.527 nan 8.150 nan 0.000 0.418 134 L N 1.223 122.471 121.223 0.042 0.000 2.393 134 L HA 0.910 5.251 4.340 0.000 0.000 0.260 134 L C -0.327 176.566 176.870 0.038 0.000 1.002 134 L CA 0.119 54.986 54.840 0.046 0.000 0.818 134 L CB 2.259 44.342 42.059 0.041 0.000 1.369 134 L HN 0.900 nan 8.230 nan 0.000 0.412 135 S N 3.166 118.889 115.700 0.038 0.000 2.537 135 S HA 0.828 5.298 4.470 0.000 0.000 0.270 135 S C -1.550 173.070 174.600 0.035 0.000 1.142 135 S CA -0.526 57.694 58.200 0.033 0.000 0.870 135 S CB 0.992 64.209 63.200 0.027 0.000 1.112 135 S HN 0.565 nan 8.310 nan 0.000 0.466 136 I N 2.207 122.797 120.570 0.033 0.000 2.686 136 I HA 0.627 4.797 4.170 0.000 0.000 0.295 136 I C -0.577 175.554 176.117 0.023 0.000 1.114 136 I CA -0.552 60.771 61.300 0.038 0.000 1.038 136 I CB 2.341 40.369 38.000 0.046 0.000 1.238 136 I HN 0.569 nan 8.210 nan 0.000 0.420 137 S N 3.323 119.038 115.700 0.026 0.000 2.541 137 S HA 0.720 5.190 4.470 0.000 0.000 0.271 137 S C -1.548 173.075 174.600 0.039 0.000 1.133 137 S CA -0.543 57.642 58.200 -0.026 0.000 0.876 137 S CB 1.141 64.330 63.200 -0.020 0.000 1.105 137 S HN 0.780 nan 8.310 nan 0.000 0.470 138 H N 0.530 119.625 119.070 0.041 0.000 2.895 138 H HA 0.900 5.457 4.556 0.000 0.000 0.373 138 H C -1.475 173.886 175.328 0.054 0.000 1.174 138 H CA -0.694 55.383 56.048 0.049 0.000 1.144 138 H CB 1.724 31.503 29.762 0.027 0.000 1.793 138 H HN 0.447 nan 8.280 nan 0.000 0.551 139 D N 0.222 120.756 120.400 0.224 0.000 2.706 139 D HA 0.421 5.061 4.640 0.000 0.000 0.225 139 D C 0.933 177.338 176.300 0.175 0.000 1.241 139 D CA 0.869 54.972 54.000 0.172 0.000 0.784 139 D CB 1.936 42.791 40.800 0.091 0.000 1.521 139 D HN 1.076 nan 8.370 nan 0.000 0.461 140 G N 2.530 111.412 108.800 0.138 0.000 2.660 140 G HA2 -0.297 3.663 3.960 0.000 0.000 0.321 140 G HA3 -0.297 3.663 3.960 0.000 0.000 0.321 140 G C 0.314 175.265 174.900 0.085 0.000 1.246 140 G CA 0.750 45.921 45.100 0.119 0.000 1.000 140 G HN 0.618 nan 8.290 nan 0.000 0.550 141 D N 0.492 120.950 120.400 0.096 0.000 2.424 141 D HA 0.387 5.028 4.640 0.000 0.000 0.220 141 D C -0.339 175.741 176.300 -0.366 0.000 1.150 141 D CA 0.454 54.366 54.000 -0.148 0.000 0.831 141 D CB 0.353 41.014 40.800 -0.231 0.000 0.981 141 D HN 0.327 nan 8.370 nan 0.000 0.500 142 Y N 0.201 120.528 120.300 0.045 0.000 2.534 142 Y HA 0.557 5.107 4.550 0.000 0.000 0.345 142 Y C -0.228 175.720 175.900 0.080 0.000 1.031 142 Y CA -1.217 56.925 58.100 0.070 0.000 1.022 142 Y CB 1.924 40.443 38.460 0.098 0.000 1.292 142 Y HN -0.170 nan 8.280 nan 0.000 0.459 143 A N 1.136 124.084 122.820 0.214 0.000 2.380 143 A HA 0.866 5.186 4.320 0.000 0.000 0.315 143 A C -0.782 176.891 177.584 0.149 0.000 1.101 143 A CA -0.702 51.434 52.037 0.166 0.000 0.771 143 A CB 1.899 20.942 19.000 0.072 0.000 1.287 143 A HN 0.605 nan 8.150 nan 0.000 0.436 144 T N -0.547 114.074 114.554 0.112 0.000 2.900 144 T HA 0.742 5.093 4.350 0.000 0.000 0.303 144 T C -0.986 173.747 174.700 0.056 0.000 1.142 144 T CA 0.325 62.474 62.100 0.080 0.000 1.007 144 T CB 1.448 70.358 68.868 0.070 0.000 1.156 144 T HN 2.027 nan 8.240 nan 0.000 0.490 145 A N 3.313 126.157 122.820 0.041 0.000 2.539 145 A HA 0.846 5.167 4.320 0.000 0.000 0.296 145 A C -1.900 175.705 177.584 0.035 0.000 1.073 145 A CA -0.662 51.397 52.037 0.036 0.000 0.700 145 A CB 1.509 20.529 19.000 0.033 0.000 1.296 145 A HN 0.747 nan 8.150 nan 0.000 0.405 146 L N 0.791 122.038 121.223 0.039 0.000 2.385 146 L HA 0.523 4.863 4.340 0.000 0.000 0.273 146 L C -1.023 175.882 176.870 0.057 0.000 0.990 146 L CA -0.407 54.459 54.840 0.043 0.000 0.821 146 L CB 1.556 43.636 42.059 0.036 0.000 1.279 146 L HN 0.889 nan 8.230 nan 0.000 0.412 147 C N 5.093 124.435 119.300 0.070 0.000 2.345 147 C HA 0.671 5.132 4.460 0.000 0.000 0.323 147 C C -0.477 174.565 174.990 0.086 0.000 1.276 147 C CA -0.592 58.485 59.018 0.097 0.000 1.543 147 C CB 0.993 28.825 27.740 0.153 0.000 2.211 147 C HN 0.665 nan 8.230 nan 0.000 0.493 148 L N 6.707 127.980 121.223 0.083 0.000 2.322 148 L HA 0.777 5.118 4.340 0.000 0.000 0.281 148 L C -0.953 175.977 176.870 0.101 0.000 1.014 148 L CA -0.237 54.651 54.840 0.079 0.000 0.815 148 L CB 1.424 43.518 42.059 0.058 0.000 1.247 148 L HN 0.802 nan 8.230 nan 0.000 0.421 149 L N 5.558 126.852 121.223 0.120 0.000 2.376 149 L HA 0.641 4.981 4.340 0.000 0.000 0.275 149 L C -0.975 176.013 176.870 0.198 0.000 0.987 149 L CA -0.460 54.472 54.840 0.152 0.000 0.828 149 L CB 0.998 43.145 42.059 0.146 0.000 1.249 149 L HN 0.675 nan 8.230 nan 0.000 0.409 150 R N 4.800 125.408 120.500 0.179 0.000 2.562 150 R HA 0.619 4.960 4.340 0.000 0.000 0.298 150 R C -1.604 174.840 176.300 0.240 0.000 0.961 150 R CA -0.621 55.575 56.100 0.159 0.000 0.881 150 R CB 2.041 32.379 30.300 0.065 0.000 1.159 150 R HN 0.659 nan 8.270 nan 0.000 0.450 151 Y N -1.632 118.678 120.300 0.016 0.000 2.705 151 Y HA 0.367 4.918 4.550 0.000 0.000 0.332 151 Y C -1.453 174.455 175.900 0.013 0.000 1.221 151 Y CA -1.442 56.666 58.100 0.013 0.000 1.059 151 Y CB 1.375 39.846 38.460 0.019 0.000 1.298 151 Y HN 0.211 nan 8.280 nan 0.000 0.459 152 Q N 2.557 122.400 119.800 0.073 0.000 2.293 152 Q HA 0.412 4.752 4.340 0.000 0.000 0.261 152 Q C -0.704 175.330 176.000 0.057 0.000 0.960 152 Q CA -0.901 54.886 55.803 -0.027 0.000 0.882 152 Q CB 2.748 31.498 28.738 0.020 0.000 1.275 152 Q HN 0.892 nan 8.270 nan 0.000 0.445 153 R N 0.000 120.475 120.500 -0.042 0.000 2.786 153 R HA 0.000 4.340 4.340 0.000 0.000 0.208 153 R CA 0.000 56.140 56.100 0.067 0.000 0.921 153 R CB 0.000 30.306 30.300 0.010 0.000 0.687 153 R HN 0.000 nan 8.270 nan 0.000 0.535