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 3bnv_1_F DATA FIRST_RESID 13 DATA SEQUENCE LEEYXXXEDI SRVRAELLTC PELNTSLAGT IIEIDKNYAK SILITTSEXV DATA SEQUENCE ADDQGLIFDA FIFAAANYVA QASINKEFSV IIGSKCFFYA PLKLGDVLEL DATA SEQUENCE EAHALFDETS KKRDVKVVGH VKEIKXFEGT IQVVSTDEHI FK 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.956 176.870 0.143 0.000 1.165 13 L CA 0.000 54.890 54.840 0.084 0.000 0.813 13 L CB 0.000 42.088 42.059 0.048 0.000 0.961 14 E N 2.263 122.552 120.200 0.148 0.000 2.415 14 E HA 0.025 4.375 4.350 0.000 0.000 0.260 14 E C -0.619 176.029 176.600 0.079 0.000 1.016 14 E CA 0.254 56.791 56.400 0.228 0.000 0.924 14 E CB 0.601 30.408 29.700 0.178 0.000 0.961 14 E HN 0.608 nan 8.360 nan 0.000 0.459 15 E N 4.508 124.658 120.200 -0.082 0.000 3.157 15 E HA 0.156 4.506 4.350 0.000 0.000 0.203 15 E C -0.907 175.411 176.600 -0.471 0.000 0.982 15 E CA -0.363 55.875 56.400 -0.270 0.000 1.217 15 E CB 0.066 29.570 29.700 -0.328 0.000 1.123 15 E HN 0.346 nan 8.360 nan 0.000 0.457 21 D N 1.628 122.039 120.400 0.018 0.000 2.310 21 D HA -0.082 4.558 4.640 0.000 0.000 0.212 21 D C 1.771 178.081 176.300 0.017 0.000 0.965 21 D CA 0.743 54.753 54.000 0.017 0.000 0.879 21 D CB -0.187 40.625 40.800 0.020 0.000 0.921 21 D HN 0.382 nan 8.370 nan 0.000 0.510 22 I N 0.483 121.065 120.570 0.020 0.000 2.058 22 I HA -0.235 3.935 4.170 0.000 0.000 0.235 22 I C 1.770 177.896 176.117 0.015 0.000 1.053 22 I CA 1.252 62.563 61.300 0.018 0.000 1.313 22 I CB -0.333 37.683 38.000 0.026 0.000 1.039 22 I HN -0.081 nan 8.210 nan 0.000 0.396 23 S N 0.434 116.144 115.700 0.016 0.000 2.805 23 S HA -0.085 4.385 4.470 0.000 0.000 0.230 23 S C 1.605 176.212 174.600 0.011 0.000 0.968 23 S CA 0.380 58.589 58.200 0.015 0.000 0.976 23 S CB -0.603 62.606 63.200 0.015 0.000 0.787 23 S HN 0.322 nan 8.310 nan 0.000 0.533 24 R N 1.012 121.518 120.500 0.010 0.000 2.051 24 R HA -0.015 4.325 4.340 0.000 0.000 0.218 24 R C 2.369 178.671 176.300 0.003 0.000 1.188 24 R CA 1.417 57.521 56.100 0.007 0.000 0.992 24 R CB -0.879 29.425 30.300 0.007 0.000 0.883 24 R HN 0.285 nan 8.270 nan 0.000 0.444 25 V N 0.850 120.764 119.914 -0.000 0.000 2.242 25 V HA -0.367 3.753 4.120 0.000 0.000 0.257 25 V C 2.442 178.533 176.094 -0.006 0.000 1.073 25 V CA 2.312 64.605 62.300 -0.011 0.000 1.058 25 V CB -1.029 30.779 31.823 -0.024 0.000 0.664 25 V HN 0.413 nan 8.190 nan 0.000 0.451 26 R N 1.275 121.779 120.500 0.007 0.000 2.191 26 R HA -0.229 4.111 4.340 0.000 0.000 0.248 26 R C 2.214 178.520 176.300 0.009 0.000 1.127 26 R CA 2.544 58.654 56.100 0.017 0.000 0.943 26 R CB -1.414 28.898 30.300 0.022 0.000 0.891 26 R HN 0.800 nan 8.270 nan 0.000 0.439 27 A N -0.287 122.536 122.820 0.005 0.000 2.276 27 A HA -0.013 4.307 4.320 0.000 0.000 0.212 27 A C 1.535 179.116 177.584 -0.005 0.000 1.230 27 A CA 0.584 52.621 52.037 0.001 0.000 0.844 27 A CB -0.059 18.943 19.000 0.002 0.000 0.860 27 A HN 0.482 nan 8.150 nan 0.000 0.486 28 E N -0.666 119.529 120.200 -0.008 0.000 2.414 28 E HA 0.114 4.464 4.350 0.000 0.000 0.208 28 E C -0.180 176.406 176.600 -0.024 0.000 0.820 28 E CA -0.287 56.104 56.400 -0.015 0.000 1.143 28 E CB 0.161 29.854 29.700 -0.012 0.000 1.150 28 E HN 0.525 nan 8.360 nan 0.000 0.540 29 L N 0.885 122.094 121.223 -0.024 0.000 2.416 29 L HA 0.241 4.581 4.340 0.000 0.000 0.272 29 L C 0.689 177.546 176.870 -0.022 0.000 1.161 29 L CA 0.270 55.091 54.840 -0.031 0.000 0.845 29 L CB 0.161 42.196 42.059 -0.039 0.000 1.119 29 L HN 0.022 nan 8.230 nan 0.000 0.464 30 L N 0.187 121.386 121.223 -0.039 0.000 2.286 30 L HA 0.155 4.495 4.340 0.000 0.000 0.203 30 L C 0.956 177.803 176.870 -0.037 0.000 1.068 30 L CA 0.185 54.989 54.840 -0.060 0.000 0.811 30 L CB -0.508 41.486 42.059 -0.108 0.000 0.989 30 L HN 0.793 nan 8.230 nan 0.000 0.467 31 T N -0.189 114.356 114.554 -0.015 0.000 2.908 31 T HA -0.074 4.276 4.350 0.000 0.000 0.325 31 T C 0.779 175.537 174.700 0.096 0.000 1.092 31 T CA -0.198 61.922 62.100 0.033 0.000 1.125 31 T CB 0.087 68.990 68.868 0.059 0.000 1.016 31 T HN 0.420 nan 8.240 nan 0.000 0.550 32 C N 2.899 122.251 119.300 0.086 0.000 4.028 32 C HA -0.077 4.383 4.460 0.000 0.000 0.300 32 C C -0.259 174.754 174.990 0.040 0.000 1.399 32 C CA -0.506 58.549 59.018 0.062 0.000 2.051 32 C CB -2.441 25.330 27.740 0.052 0.000 1.318 32 C HN 0.791 nan 8.230 nan 0.000 0.696 33 P HA -0.125 nan 4.420 nan 0.000 0.218 33 P C 1.188 178.496 177.300 0.013 0.000 1.146 33 P CA 1.717 64.835 63.100 0.031 0.000 0.813 33 P CB 0.146 31.860 31.700 0.024 0.000 0.778 34 E N -1.169 119.033 120.200 0.003 0.000 2.501 34 E HA 0.168 4.518 4.350 0.000 0.000 0.201 34 E C 0.709 177.284 176.600 -0.041 0.000 1.016 34 E CA -0.582 55.814 56.400 -0.008 0.000 0.920 34 E CB -0.092 29.614 29.700 0.011 0.000 1.023 34 E HN 0.317 nan 8.360 nan 0.000 0.474 35 L N 2.425 123.590 121.223 -0.096 0.000 2.525 35 L HA -0.000 4.340 4.340 0.000 0.000 0.278 35 L C 0.600 177.379 176.870 -0.151 0.000 1.218 35 L CA 0.107 54.839 54.840 -0.181 0.000 0.878 35 L CB 0.358 42.154 42.059 -0.437 0.000 1.127 35 L HN -0.047 nan 8.230 nan 0.000 0.492 36 N N 2.263 120.900 118.700 -0.105 0.000 2.400 36 N HA -0.046 4.694 4.740 0.000 0.000 0.267 36 N C 1.039 176.503 175.510 -0.077 0.000 1.208 36 N CA 0.285 53.297 53.050 -0.063 0.000 0.951 36 N CB 0.864 39.339 38.487 -0.020 0.000 1.227 36 N HN 0.643 nan 8.380 nan 0.000 0.488 37 T N -0.580 113.937 114.554 -0.060 0.000 3.113 37 T HA -0.105 4.245 4.350 0.000 0.000 0.263 37 T C 1.551 176.253 174.700 0.003 0.000 1.143 37 T CA 0.956 63.039 62.100 -0.029 0.000 1.090 37 T CB -0.296 68.590 68.868 0.029 0.000 0.922 37 T HN 0.400 nan 8.240 nan 0.000 0.521 38 S N 0.336 116.033 115.700 -0.005 0.000 2.562 38 S HA 0.253 4.723 4.470 0.000 0.000 0.221 38 S C 1.596 176.189 174.600 -0.011 0.000 0.975 38 S CA -0.177 58.019 58.200 -0.006 0.000 0.918 38 S CB -0.466 62.727 63.200 -0.011 0.000 0.772 38 S HN 0.552 nan 8.310 nan 0.000 0.531 39 L N -0.317 120.916 121.223 0.016 0.000 2.642 39 L HA 0.520 4.860 4.340 0.000 0.000 0.233 39 L C 2.233 179.185 176.870 0.137 0.000 1.077 39 L CA 0.673 55.559 54.840 0.076 0.000 0.879 39 L CB 0.099 42.257 42.059 0.165 0.000 1.151 39 L HN 0.411 nan 8.230 nan 0.000 0.495 40 A N -0.395 122.460 122.820 0.059 0.000 2.419 40 A HA 0.614 4.934 4.320 0.000 0.000 0.233 40 A C 0.994 178.649 177.584 0.118 0.000 1.217 40 A CA 0.424 52.500 52.037 0.065 0.000 0.944 40 A CB 0.317 19.273 19.000 -0.074 0.000 1.025 40 A HN 0.330 nan 8.150 nan 0.000 0.524 41 G N -1.398 107.458 108.800 0.092 0.000 2.655 41 G HA2 0.144 4.104 3.960 0.000 0.000 0.680 41 G HA3 0.144 4.104 3.960 0.000 0.000 0.680 41 G C -0.481 174.518 174.900 0.166 0.000 1.302 41 G CA -0.395 44.763 45.100 0.096 0.000 0.872 41 G HN 0.766 nan 8.290 nan 0.000 0.540 42 T N 1.076 115.687 114.554 0.094 0.000 2.824 42 T HA 0.593 4.943 4.350 0.000 0.000 0.282 42 T C 0.459 175.157 174.700 -0.004 0.000 0.993 42 T CA -0.629 61.526 62.100 0.092 0.000 0.967 42 T CB 1.397 70.295 68.868 0.049 0.000 0.960 42 T HN 0.641 nan 8.240 nan 0.000 0.441 43 I N 4.407 124.945 120.570 -0.054 0.000 2.471 43 I HA 0.224 4.394 4.170 0.000 0.000 0.286 43 I C 1.290 177.352 176.117 -0.092 0.000 1.079 43 I CA -0.169 61.029 61.300 -0.170 0.000 1.398 43 I CB 0.521 38.358 38.000 -0.272 0.000 1.403 43 I HN 0.784 nan 8.210 nan 0.000 0.530 44 I N 1.714 122.228 120.570 -0.094 0.000 4.154 44 I HA 0.465 4.635 4.170 0.000 0.000 0.334 44 I C 0.266 176.366 176.117 -0.028 0.000 1.371 44 I CA -0.013 61.264 61.300 -0.039 0.000 1.110 44 I CB 0.629 38.622 38.000 -0.011 0.000 1.085 44 I HN 0.625 nan 8.210 nan 0.000 0.398 45 E N 1.383 121.542 120.200 -0.068 0.000 2.381 45 E HA 0.555 4.905 4.350 0.000 0.000 0.286 45 E C -1.997 174.551 176.600 -0.087 0.000 0.960 45 E CA -0.626 55.761 56.400 -0.022 0.000 0.793 45 E CB 2.917 32.655 29.700 0.064 0.000 1.225 45 E HN 0.282 nan 8.360 nan 0.000 0.420 46 I N 2.619 123.184 120.570 -0.008 0.000 2.827 46 I HA 0.508 4.678 4.170 0.000 0.000 0.298 46 I C -1.706 174.464 176.117 0.089 0.000 1.235 46 I CA -0.458 60.826 61.300 -0.028 0.000 1.021 46 I CB 2.144 40.105 38.000 -0.065 0.000 1.259 46 I HN 0.672 nan 8.210 nan 0.000 0.427 47 D N 3.669 124.143 120.400 0.123 0.000 2.738 47 D HA 0.246 4.886 4.640 0.000 0.000 0.308 47 D C -1.234 175.133 176.300 0.111 0.000 1.311 47 D CA -0.526 53.554 54.000 0.133 0.000 0.799 47 D CB 1.775 42.687 40.800 0.187 0.000 1.332 47 D HN 0.140 nan 8.370 nan 0.000 0.441 48 K N 1.605 122.061 120.400 0.093 0.000 2.453 48 K HA 0.055 4.375 4.320 0.000 0.000 0.280 48 K C 0.014 176.694 176.600 0.134 0.000 1.045 48 K CA 0.522 56.864 56.287 0.093 0.000 1.059 48 K CB -0.145 32.413 32.500 0.096 0.000 0.901 48 K HN 0.417 nan 8.250 nan 0.000 0.475 49 N N 1.208 119.972 118.700 0.106 0.000 2.800 49 N HA -0.299 4.441 4.740 0.000 0.000 0.250 49 N C -0.846 174.762 175.510 0.163 0.000 1.078 49 N CA 1.132 54.259 53.050 0.129 0.000 0.804 49 N CB -1.390 37.213 38.487 0.192 0.000 1.135 49 N HN 0.698 nan 8.380 nan 0.000 0.565 50 Y N -0.495 119.775 120.300 -0.049 0.000 2.513 50 Y HA 0.649 5.199 4.550 0.000 0.000 0.340 50 Y C -1.376 174.439 175.900 -0.142 0.000 1.055 50 Y CA -0.157 57.862 58.100 -0.135 0.000 1.020 50 Y CB 1.651 40.042 38.460 -0.116 0.000 1.301 50 Y HN 0.164 nan 8.280 nan 0.000 0.453 51 A N 5.106 127.247 122.820 -1.132 0.000 2.605 51 A HA 0.706 5.026 4.320 0.000 0.000 0.294 51 A C -2.105 174.919 177.584 -0.933 0.000 1.062 51 A CA -0.963 50.538 52.037 -0.894 0.000 0.682 51 A CB 2.086 20.809 19.000 -0.463 0.000 1.278 51 A HN 0.642 nan 8.150 nan 0.000 0.410 52 K N 0.459 120.505 120.400 -0.591 0.000 2.468 52 K HA 0.725 5.045 4.320 0.000 0.000 0.252 52 K C -0.669 175.790 176.600 -0.235 0.000 0.932 52 K CA -0.048 56.027 56.287 -0.353 0.000 0.794 52 K CB 1.942 34.324 32.500 -0.198 0.000 1.241 52 K HN 1.202 nan 8.250 nan 0.000 0.428 53 S N 2.767 118.356 115.700 -0.185 0.000 2.651 53 S HA 0.762 5.232 4.470 0.000 0.000 0.279 53 S C -1.152 173.366 174.600 -0.137 0.000 1.148 53 S CA -0.880 57.226 58.200 -0.157 0.000 0.837 53 S CB 1.162 64.255 63.200 -0.178 0.000 1.138 53 S HN 0.548 nan 8.310 nan 0.000 0.478 54 I N -0.402 120.090 120.570 -0.130 0.000 2.582 54 I HA 0.843 5.013 4.170 0.000 0.000 0.292 54 I C -1.732 174.325 176.117 -0.101 0.000 1.066 54 I CA -0.946 60.249 61.300 -0.175 0.000 1.053 54 I CB 1.852 39.645 38.000 -0.345 0.000 1.241 54 I HN 0.676 nan 8.210 nan 0.000 0.421 55 L N 7.094 128.264 121.223 -0.088 0.000 2.319 55 L HA 0.630 4.970 4.340 0.000 0.000 0.281 55 L C -1.038 175.807 176.870 -0.041 0.000 1.005 55 L CA -0.282 54.534 54.840 -0.040 0.000 0.828 55 L CB 1.127 43.178 42.059 -0.015 0.000 1.227 55 L HN 0.620 nan 8.230 nan 0.000 0.415 56 I N 4.575 125.129 120.570 -0.027 0.000 2.337 56 I HA 0.195 4.365 4.170 0.000 0.000 0.291 56 I C 0.479 176.582 176.117 -0.023 0.000 1.046 56 I CA -0.475 60.818 61.300 -0.011 0.000 1.324 56 I CB 1.184 39.189 38.000 0.008 0.000 1.409 56 I HN 0.660 nan 8.210 nan 0.000 0.494 57 T N 2.290 116.833 114.554 -0.020 0.000 2.916 57 T HA 0.315 4.665 4.350 0.000 0.000 0.303 57 T C 0.242 174.907 174.700 -0.058 0.000 1.025 57 T CA -0.658 61.415 62.100 -0.045 0.000 1.142 57 T CB 0.986 69.841 68.868 -0.020 0.000 0.947 57 T HN 0.736 nan 8.240 nan 0.000 0.544 58 T N -1.427 113.063 114.554 -0.107 0.000 2.887 58 T HA 0.488 4.838 4.350 0.000 0.000 0.292 58 T C 1.350 175.984 174.700 -0.111 0.000 1.087 58 T CA -0.329 61.715 62.100 -0.094 0.000 1.009 58 T CB 1.465 70.275 68.868 -0.096 0.000 1.203 58 T HN 0.634 nan 8.240 nan 0.000 0.518 59 S N -0.717 114.937 115.700 -0.076 0.000 2.500 59 S HA -0.021 4.449 4.470 0.000 0.000 0.239 59 S C 0.676 175.224 174.600 -0.088 0.000 0.989 59 S CA 0.391 58.552 58.200 -0.065 0.000 0.951 59 S CB -0.620 62.556 63.200 -0.041 0.000 0.759 59 S HN 0.850 nan 8.310 nan 0.000 0.523 63 A N 1.328 124.202 122.820 0.091 0.000 2.195 63 A HA 0.589 4.909 4.320 0.000 0.000 0.210 63 A C 0.460 178.052 177.584 0.014 0.000 1.165 63 A CA 1.222 53.286 52.037 0.046 0.000 0.806 63 A CB -0.320 18.761 19.000 0.134 0.000 0.847 63 A HN 0.992 nan 8.150 nan 0.000 0.482 64 D N -1.608 118.806 120.400 0.023 0.000 2.579 64 D HA 0.290 4.930 4.640 0.000 0.000 0.257 64 D C -0.775 175.531 176.300 0.010 0.000 1.176 64 D CA -0.278 53.732 54.000 0.016 0.000 0.914 64 D CB 1.181 41.999 40.800 0.029 0.000 1.431 64 D HN 0.110 nan 8.370 nan 0.000 0.454 65 D N -0.199 120.205 120.400 0.007 0.000 2.319 65 D HA -0.052 4.588 4.640 0.000 0.000 0.230 65 D C 0.426 176.731 176.300 0.010 0.000 1.094 65 D CA 0.217 54.221 54.000 0.005 0.000 0.856 65 D CB 0.336 41.137 40.800 0.002 0.000 0.915 65 D HN 0.101 nan 8.370 nan 0.000 0.517 66 Q N -0.259 119.551 119.800 0.016 0.000 2.247 66 Q HA 0.267 4.607 4.340 0.000 0.000 0.211 66 Q C 1.277 177.291 176.000 0.022 0.000 0.861 66 Q CA 0.476 56.290 55.803 0.019 0.000 0.949 66 Q CB 1.021 29.771 28.738 0.021 0.000 1.115 66 Q HN 0.484 nan 8.270 nan 0.000 0.507 67 G N 1.308 110.121 108.800 0.022 0.000 2.157 67 G HA2 -0.250 3.710 3.960 0.000 0.000 0.239 67 G HA3 -0.250 3.710 3.960 0.000 0.000 0.239 67 G C -0.181 174.740 174.900 0.035 0.000 0.982 67 G CA 0.092 45.206 45.100 0.023 0.000 0.650 67 G HN 0.294 nan 8.290 nan 0.000 0.527 68 L N 2.233 123.483 121.223 0.045 0.000 2.410 68 L HA 0.542 4.882 4.340 0.000 0.000 0.273 68 L C 0.454 177.377 176.870 0.088 0.000 1.144 68 L CA -0.622 54.257 54.840 0.064 0.000 0.863 68 L CB 0.265 42.364 42.059 0.067 0.000 1.140 68 L HN 0.131 nan 8.230 nan 0.000 0.463 69 I N 6.015 126.644 120.570 0.099 0.000 2.342 69 I HA 0.107 4.277 4.170 0.000 0.000 0.291 69 I C 0.184 176.437 176.117 0.227 0.000 1.010 69 I CA -0.339 61.044 61.300 0.139 0.000 1.308 69 I CB 0.545 38.605 38.000 0.099 0.000 1.400 69 I HN 0.564 nan 8.210 nan 0.000 0.488 70 F N 5.778 125.827 119.950 0.165 0.000 2.602 70 F HA -0.044 4.483 4.527 0.000 0.000 0.385 70 F C 1.582 177.451 175.800 0.116 0.000 1.063 70 F CA 0.042 58.130 58.000 0.147 0.000 1.233 70 F CB 0.596 39.738 39.000 0.236 0.000 1.067 70 F HN 0.551 nan 8.300 nan 0.000 0.564 71 D N 4.432 124.539 120.400 -0.488 0.000 2.182 71 D HA -0.197 4.443 4.640 0.000 0.000 0.201 71 D C 2.104 178.101 176.300 -0.506 0.000 0.986 71 D CA 1.443 55.119 54.000 -0.540 0.000 0.847 71 D CB -0.146 40.120 40.800 -0.891 0.000 0.942 71 D HN 0.677 nan 8.370 nan 0.000 0.467 72 A N 0.320 122.645 122.820 -0.825 0.000 2.076 72 A HA -0.156 4.164 4.320 0.000 0.000 0.220 72 A C 1.803 179.222 177.584 -0.276 0.000 1.160 72 A CA 0.802 52.529 52.037 -0.517 0.000 0.653 72 A CB -0.822 17.800 19.000 -0.630 0.000 0.801 72 A HN 0.118 nan 8.150 nan 0.000 0.455 73 F N -0.159 119.776 119.950 -0.025 0.000 2.325 73 F HA -0.036 4.491 4.527 0.000 0.000 0.299 73 F C 2.074 177.869 175.800 -0.008 0.000 1.090 73 F CA 1.035 59.053 58.000 0.030 0.000 1.392 73 F CB -0.283 38.748 39.000 0.052 0.000 1.053 73 F HN 0.395 nan 8.300 nan 0.000 0.521 74 I N -1.528 119.115 120.570 0.123 0.000 2.406 74 I HA -0.227 3.943 4.170 0.000 0.000 0.249 74 I C 2.364 178.394 176.117 -0.145 0.000 1.122 74 I CA 1.339 62.629 61.300 -0.016 0.000 1.431 74 I CB -0.462 37.531 38.000 -0.012 0.000 1.087 74 I HN 0.104 nan 8.210 nan 0.000 0.424 75 F N 2.443 122.339 119.950 -0.089 0.000 2.126 75 F HA -0.184 4.343 4.527 0.000 0.000 0.299 75 F C 2.511 178.258 175.800 -0.088 0.000 1.096 75 F CA 2.033 59.984 58.000 -0.081 0.000 1.255 75 F CB -0.412 38.617 39.000 0.049 0.000 0.997 75 F HN 0.173 nan 8.300 nan 0.000 0.479 76 A N 0.575 123.413 122.820 0.029 0.000 1.873 76 A HA -0.216 4.104 4.320 0.000 0.000 0.218 76 A C 2.427 179.966 177.584 -0.076 0.000 1.193 76 A CA 2.307 54.340 52.037 -0.007 0.000 0.629 76 A CB -1.696 17.349 19.000 0.076 0.000 0.826 76 A HN 0.544 nan 8.150 nan 0.000 0.447 77 A N -0.413 122.370 122.820 -0.061 0.000 1.908 77 A HA 0.132 4.452 4.320 0.000 0.000 0.218 77 A C 2.513 180.007 177.584 -0.149 0.000 1.181 77 A CA 2.286 54.292 52.037 -0.052 0.000 0.627 77 A CB -1.033 17.929 19.000 -0.063 0.000 0.818 77 A HN 1.170 nan 8.150 nan 0.000 0.445 78 A N 0.108 122.730 122.820 -0.330 0.000 1.930 78 A HA -0.196 4.124 4.320 0.000 0.000 0.217 78 A C 2.011 179.402 177.584 -0.322 0.000 1.175 78 A CA 1.960 53.785 52.037 -0.352 0.000 0.627 78 A CB -0.634 18.061 19.000 -0.510 0.000 0.815 78 A HN 0.578 nan 8.150 nan 0.000 0.443 79 N N -1.146 117.289 118.700 -0.442 0.000 2.142 79 N HA -0.179 4.561 4.740 0.000 0.000 0.186 79 N C 1.556 177.022 175.510 -0.073 0.000 1.023 79 N CA 1.871 54.719 53.050 -0.337 0.000 0.852 79 N CB -0.545 37.722 38.487 -0.368 0.000 0.998 79 N HN 0.680 nan 8.380 nan 0.000 0.424 80 Y N -0.141 120.053 120.300 -0.177 0.000 2.184 80 Y HA -0.094 4.456 4.550 0.000 0.000 0.290 80 Y C 2.346 178.175 175.900 -0.118 0.000 1.129 80 Y CA 0.928 58.960 58.100 -0.115 0.000 1.144 80 Y CB -0.168 38.240 38.460 -0.087 0.000 0.995 80 Y HN -0.058 nan 8.280 nan 0.000 0.513 81 V N 0.571 120.362 119.914 -0.206 0.000 2.515 81 V HA -0.231 3.889 4.120 0.000 0.000 0.250 81 V C 2.310 178.266 176.094 -0.231 0.000 1.058 81 V CA 1.768 63.881 62.300 -0.311 0.000 1.064 81 V CB -0.837 30.840 31.823 -0.243 0.000 0.675 81 V HN 0.564 nan 8.190 nan 0.000 0.461 82 A N -0.949 121.779 122.820 -0.153 0.000 1.877 82 A HA -0.271 4.049 4.320 0.000 0.000 0.216 82 A C 2.094 179.621 177.584 -0.095 0.000 1.186 82 A CA 2.001 53.974 52.037 -0.106 0.000 0.620 82 A CB -0.552 18.399 19.000 -0.082 0.000 0.822 82 A HN 0.658 nan 8.150 nan 0.000 0.443 83 Q N -0.837 118.918 119.800 -0.075 0.000 2.167 83 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 83 Q C 2.347 178.295 176.000 -0.087 0.000 0.970 83 Q CA 1.139 56.915 55.803 -0.046 0.000 0.855 83 Q CB -0.340 28.412 28.738 0.022 0.000 0.911 83 Q HN 0.692 nan 8.270 nan 0.000 0.438 84 A N 1.188 123.900 122.820 -0.179 0.000 2.015 84 A HA -0.175 4.145 4.320 0.000 0.000 0.219 84 A C 2.254 179.733 177.584 -0.175 0.000 1.163 84 A CA 1.595 53.499 52.037 -0.222 0.000 0.646 84 A CB -0.519 18.248 19.000 -0.389 0.000 0.806 84 A HN 0.447 nan 8.150 nan 0.000 0.448 85 S N -0.273 115.326 115.700 -0.169 0.000 2.419 85 S HA -0.061 4.409 4.470 0.000 0.000 0.233 85 S C 1.707 176.270 174.600 -0.062 0.000 1.016 85 S CA 1.395 59.518 58.200 -0.129 0.000 0.974 85 S CB -0.438 62.690 63.200 -0.119 0.000 0.786 85 S HN 0.474 nan 8.310 nan 0.000 0.492 86 I N 0.812 121.347 120.570 -0.058 0.000 2.927 86 I HA 0.110 4.280 4.170 0.000 0.000 0.268 86 I C 0.771 176.862 176.117 -0.044 0.000 1.153 86 I CA 0.351 61.627 61.300 -0.040 0.000 1.459 86 I CB -1.050 36.930 38.000 -0.035 0.000 1.149 86 I HN 0.287 nan 8.210 nan 0.000 0.443 87 N N 2.641 121.307 118.700 -0.056 0.000 2.705 87 N HA -0.170 4.570 4.740 0.000 0.000 0.255 87 N C -0.332 175.143 175.510 -0.059 0.000 1.008 87 N CA 0.644 53.659 53.050 -0.057 0.000 0.742 87 N CB -0.573 37.880 38.487 -0.056 0.000 0.906 87 N HN 0.191 nan 8.380 nan 0.000 0.541 88 K N 0.461 120.826 120.400 -0.059 0.000 2.110 88 K HA 0.127 4.447 4.320 0.000 0.000 0.263 88 K C 1.246 177.767 176.600 -0.131 0.000 0.975 88 K CA -0.436 55.804 56.287 -0.079 0.000 0.895 88 K CB 1.322 33.795 32.500 -0.046 0.000 1.060 88 K HN 0.380 nan 8.250 nan 0.000 0.448 89 E N 1.859 121.906 120.200 -0.256 0.000 2.110 89 E HA -0.116 4.234 4.350 0.000 0.000 0.193 89 E C -0.577 175.717 176.600 -0.510 0.000 0.988 89 E CA 1.355 57.464 56.400 -0.485 0.000 0.804 89 E CB 0.127 29.339 29.700 -0.813 0.000 0.745 89 E HN 0.430 nan 8.360 nan 0.000 0.458 90 F N 1.109 121.054 119.950 -0.009 0.000 2.430 90 F HA 0.363 4.890 4.527 0.000 0.000 0.362 90 F C -0.503 175.247 175.800 -0.083 0.000 1.103 90 F CA -0.946 57.024 58.000 -0.050 0.000 1.045 90 F CB 1.732 40.695 39.000 -0.063 0.000 1.276 90 F HN -0.063 nan 8.300 nan 0.000 0.444 91 S N 1.979 117.715 115.700 0.060 0.000 2.607 91 S HA 0.896 5.366 4.470 0.000 0.000 0.273 91 S C -1.498 173.087 174.600 -0.025 0.000 1.148 91 S CA -0.863 57.340 58.200 0.005 0.000 0.833 91 S CB 2.209 65.410 63.200 0.001 0.000 1.130 91 S HN 0.495 nan 8.310 nan 0.000 0.470 92 V N 1.253 121.148 119.914 -0.032 0.000 3.216 92 V HA 0.715 4.835 4.120 0.000 0.000 0.302 92 V C -1.454 174.636 176.094 -0.007 0.000 1.286 92 V CA -1.157 61.125 62.300 -0.030 0.000 1.048 92 V CB 1.988 33.770 31.823 -0.069 0.000 1.081 92 V HN 1.238 nan 8.190 nan 0.000 0.442 93 I N 2.888 123.468 120.570 0.015 0.000 2.437 93 I HA 0.605 4.775 4.170 0.000 0.000 0.298 93 I C 0.468 176.607 176.117 0.036 0.000 0.984 93 I CA -0.298 61.021 61.300 0.032 0.000 1.214 93 I CB 1.660 39.695 38.000 0.059 0.000 1.365 93 I HN 0.747 nan 8.210 nan 0.000 0.469 94 I N 1.867 122.456 120.570 0.032 0.000 4.240 94 I HA 0.731 4.901 4.170 0.000 0.000 0.331 94 I C 0.499 176.636 176.117 0.033 0.000 1.381 94 I CA -0.195 61.120 61.300 0.025 0.000 1.136 94 I CB 0.519 38.524 38.000 0.009 0.000 1.137 94 I HN 0.770 nan 8.210 nan 0.000 0.411 95 G N 0.562 109.393 108.800 0.052 0.000 2.579 95 G HA2 0.594 4.554 3.960 0.000 0.000 0.292 95 G HA3 0.594 4.554 3.960 0.000 0.000 0.292 95 G C -1.375 173.576 174.900 0.086 0.000 1.484 95 G CA 0.007 45.138 45.100 0.052 0.000 0.813 95 G HN 0.344 nan 8.290 nan 0.000 0.515 96 S N -0.172 115.580 115.700 0.086 0.000 2.570 96 S HA 0.798 5.268 4.470 0.000 0.000 0.270 96 S C -1.468 173.155 174.600 0.039 0.000 1.149 96 S CA -0.996 57.276 58.200 0.120 0.000 0.837 96 S CB 2.632 66.026 63.200 0.323 0.000 1.124 96 S HN 0.658 nan 8.310 nan 0.000 0.465 97 K N 1.210 121.611 120.400 0.001 0.000 2.579 97 K HA 0.589 4.909 4.320 0.000 0.000 0.250 97 K C -1.578 174.881 176.600 -0.234 0.000 0.952 97 K CA -0.416 55.794 56.287 -0.129 0.000 0.857 97 K CB 1.098 33.533 32.500 -0.108 0.000 1.123 97 K HN 0.899 nan 8.250 nan 0.000 0.433 98 C N 3.228 122.304 119.300 -0.374 0.000 2.561 98 C HA 0.647 5.107 4.460 0.000 0.000 0.319 98 C C -0.760 173.678 174.990 -0.920 0.000 1.198 98 C CA -0.954 57.728 59.018 -0.561 0.000 1.665 98 C CB 0.325 27.856 27.740 -0.348 0.000 2.258 98 C HN 0.676 nan 8.230 nan 0.000 0.493 99 F N 1.143 120.597 119.950 -0.827 0.000 2.493 99 F HA 0.597 5.124 4.527 0.000 0.000 0.329 99 F C -0.417 174.771 175.800 -1.020 0.000 1.126 99 F CA -0.559 56.970 58.000 -0.784 0.000 0.937 99 F CB 0.881 39.374 39.000 -0.844 0.000 1.146 99 F HN 0.403 nan 8.300 nan 0.000 0.442 100 F N 3.366 123.192 119.950 -0.206 0.000 2.325 100 F HA 0.331 4.858 4.527 0.000 0.000 0.369 100 F C 0.199 175.960 175.800 -0.065 0.000 1.095 100 F CA -0.838 57.127 58.000 -0.058 0.000 1.082 100 F CB 0.332 39.374 39.000 0.072 0.000 1.289 100 F HN 0.464 nan 8.300 nan 0.000 0.462 101 Y N 1.780 122.223 120.300 0.239 0.000 2.395 101 Y HA 0.352 4.902 4.550 0.000 0.000 0.293 101 Y C 1.205 177.188 175.900 0.138 0.000 1.123 101 Y CA 0.108 58.294 58.100 0.144 0.000 1.227 101 Y CB -0.062 38.436 38.460 0.063 0.000 1.012 101 Y HN 0.500 nan 8.280 nan 0.000 0.552 102 A N -0.013 122.982 122.820 0.292 0.000 2.589 102 A HA 0.600 4.920 4.320 0.000 0.000 0.296 102 A C -2.765 174.929 177.584 0.183 0.000 1.062 102 A CA -1.326 50.833 52.037 0.202 0.000 0.686 102 A CB 0.562 19.664 19.000 0.170 0.000 1.282 102 A HN -0.086 nan 8.150 nan 0.000 0.404 103 P HA 0.539 nan 4.420 nan 0.000 0.282 103 P C -0.720 176.642 177.300 0.103 0.000 1.249 103 P CA -0.403 62.761 63.100 0.106 0.000 0.806 103 P CB 0.670 32.413 31.700 0.071 0.000 0.984 104 L N 1.970 123.253 121.223 0.100 0.000 2.464 104 L HA 0.277 4.617 4.340 0.000 0.000 0.264 104 L C 0.904 177.817 176.870 0.071 0.000 1.199 104 L CA 0.401 55.294 54.840 0.087 0.000 0.818 104 L CB -0.198 41.910 42.059 0.083 0.000 1.102 104 L HN 0.452 nan 8.230 nan 0.000 0.473 105 K N 2.199 122.636 120.400 0.061 0.000 2.259 105 K HA 0.376 4.696 4.320 0.000 0.000 0.252 105 K C -0.979 175.644 176.600 0.039 0.000 0.936 105 K CA -1.057 55.260 56.287 0.050 0.000 0.810 105 K CB 1.492 34.021 32.500 0.049 0.000 1.143 105 K HN 0.400 nan 8.250 nan 0.000 0.427 106 L N 3.668 124.908 121.223 0.028 0.000 2.578 106 L HA 0.115 4.455 4.340 0.000 0.000 0.279 106 L C 0.950 177.832 176.870 0.019 0.000 1.227 106 L CA 2.367 57.215 54.840 0.014 0.000 0.900 106 L CB 0.140 42.202 42.059 0.005 0.000 1.144 106 L HN 1.014 nan 8.230 nan 0.000 0.496 107 G N 2.605 111.416 108.800 0.017 0.000 2.259 107 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 107 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 107 G C 0.153 175.077 174.900 0.040 0.000 1.001 107 G CA 0.061 45.177 45.100 0.027 0.000 0.627 107 G HN 0.672 nan 8.290 nan 0.000 0.501 108 D N 0.584 121.009 120.400 0.042 0.000 2.414 108 D HA 0.428 5.068 4.640 0.000 0.000 0.242 108 D C 0.585 176.914 176.300 0.048 0.000 1.129 108 D CA 0.603 54.636 54.000 0.054 0.000 0.885 108 D CB 1.979 42.814 40.800 0.058 0.000 1.198 108 D HN 0.816 nan 8.370 nan 0.000 0.437 109 V N 2.906 122.856 119.914 0.061 0.000 2.417 109 V HA 0.458 4.578 4.120 0.000 0.000 0.291 109 V C -0.915 175.180 176.094 0.001 0.000 1.024 109 V CA -0.880 61.434 62.300 0.022 0.000 0.861 109 V CB 1.424 33.261 31.823 0.022 0.000 0.985 109 V HN 0.337 nan 8.190 nan 0.000 0.436 110 L N 6.111 127.320 121.223 -0.023 0.000 2.276 110 L HA 0.590 4.930 4.340 0.000 0.000 0.286 110 L C 0.080 176.913 176.870 -0.062 0.000 1.061 110 L CA 0.388 55.224 54.840 -0.007 0.000 0.807 110 L CB 1.142 43.200 42.059 -0.001 0.000 1.177 110 L HN 0.826 nan 8.230 nan 0.000 0.429 111 E N 6.208 126.400 120.200 -0.013 0.000 2.133 111 E HA 0.482 4.832 4.350 0.000 0.000 0.274 111 E C -1.210 175.420 176.600 0.049 0.000 0.930 111 E CA -0.434 55.944 56.400 -0.036 0.000 0.770 111 E CB 1.606 31.296 29.700 -0.017 0.000 1.104 111 E HN 0.507 nan 8.360 nan 0.000 0.403 112 L N 2.379 123.598 121.223 -0.006 0.000 2.334 112 L HA 0.490 4.830 4.340 0.000 0.000 0.276 112 L C -0.195 176.667 176.870 -0.013 0.000 1.014 112 L CA -0.583 54.267 54.840 0.017 0.000 0.815 112 L CB 1.856 43.887 42.059 -0.047 0.000 1.268 112 L HN 0.536 nan 8.230 nan 0.000 0.428 113 E N 1.362 121.584 120.200 0.037 0.000 2.272 113 E HA 0.759 5.109 4.350 0.000 0.000 0.269 113 E C -1.593 174.984 176.600 -0.039 0.000 0.877 113 E CA -0.729 55.657 56.400 -0.024 0.000 0.755 113 E CB 2.189 31.983 29.700 0.156 0.000 1.192 113 E HN 0.638 nan 8.360 nan 0.000 0.422 114 A N 3.748 126.416 122.820 -0.254 0.000 2.343 114 A HA 0.611 4.931 4.320 0.000 0.000 0.308 114 A C -1.658 175.785 177.584 -0.235 0.000 1.092 114 A CA -0.599 51.345 52.037 -0.155 0.000 0.751 114 A CB 0.713 19.600 19.000 -0.188 0.000 1.203 114 A HN 0.715 nan 8.150 nan 0.000 0.452 115 H N 0.833 119.951 119.070 0.079 0.000 2.547 115 H HA 0.629 5.185 4.556 0.000 0.000 0.342 115 H C 0.141 175.520 175.328 0.086 0.000 1.048 115 H CA 0.186 56.313 56.048 0.133 0.000 1.204 115 H CB 1.936 31.788 29.762 0.150 0.000 1.493 115 H HN 0.874 nan 8.280 nan 0.000 0.511 116 A N 3.614 126.545 122.820 0.184 0.000 2.301 116 A HA 0.400 4.720 4.320 0.000 0.000 0.298 116 A C -0.344 177.329 177.584 0.147 0.000 1.185 116 A CA -0.638 51.471 52.037 0.121 0.000 0.830 116 A CB 0.090 19.133 19.000 0.070 0.000 1.112 116 A HN 0.642 nan 8.150 nan 0.000 0.508 117 L N 2.152 123.445 121.223 0.116 0.000 2.499 117 L HA 0.050 4.390 4.340 0.000 0.000 0.273 117 L C 0.367 177.325 176.870 0.146 0.000 1.195 117 L CA 0.365 55.282 54.840 0.129 0.000 0.882 117 L CB -0.038 42.074 42.059 0.089 0.000 1.133 117 L HN 0.672 nan 8.230 nan 0.000 0.483 118 F N 4.323 124.293 119.950 0.034 0.000 2.531 118 F HA 0.020 4.547 4.527 0.000 0.000 0.340 118 F C 0.312 176.124 175.800 0.020 0.000 1.247 118 F CA 0.283 58.300 58.000 0.028 0.000 1.027 118 F CB -0.177 38.838 39.000 0.024 0.000 1.241 118 F HN 0.423 nan 8.300 nan 0.000 0.622 119 D N 4.745 124.962 120.400 -0.306 0.000 2.549 119 D HA 0.116 4.756 4.640 0.000 0.000 0.251 119 D C 0.412 176.457 176.300 -0.425 0.000 1.153 119 D CA -0.253 53.558 54.000 -0.315 0.000 0.861 119 D CB 1.729 42.456 40.800 -0.122 0.000 1.207 119 D HN 0.520 nan 8.370 nan 0.000 0.543 120 E N 1.334 121.240 120.200 -0.490 0.000 2.250 120 E HA 0.031 4.381 4.350 0.000 0.000 0.192 120 E C 1.334 177.830 176.600 -0.173 0.000 0.986 120 E CA 0.931 57.117 56.400 -0.357 0.000 0.849 120 E CB 0.445 29.948 29.700 -0.327 0.000 0.797 120 E HN 0.438 nan 8.360 nan 0.000 0.482 121 T N -0.924 113.550 114.554 -0.133 0.000 2.852 121 T HA 0.040 4.390 4.350 0.000 0.000 0.256 121 T C 0.954 175.616 174.700 -0.063 0.000 1.038 121 T CA 0.702 62.757 62.100 -0.075 0.000 1.141 121 T CB -0.081 68.757 68.868 -0.050 0.000 0.869 121 T HN 0.029 nan 8.240 nan 0.000 0.439 122 S N 0.526 116.185 115.700 -0.068 0.000 2.565 122 S HA 0.195 4.665 4.470 0.000 0.000 0.274 122 S C 0.969 175.544 174.600 -0.042 0.000 1.309 122 S CA -0.579 57.594 58.200 -0.045 0.000 1.043 122 S CB 0.808 63.985 63.200 -0.038 0.000 0.939 122 S HN 0.256 nan 8.310 nan 0.000 0.504 123 K N 1.996 122.379 120.400 -0.028 0.000 2.305 123 K HA 0.083 4.403 4.320 0.000 0.000 0.199 123 K C 0.185 176.773 176.600 -0.020 0.000 1.047 123 K CA 0.476 56.749 56.287 -0.023 0.000 0.976 123 K CB 0.060 32.551 32.500 -0.015 0.000 0.765 123 K HN 0.320 nan 8.250 nan 0.000 0.474 124 K N 1.842 122.231 120.400 -0.019 0.000 2.248 124 K HA 0.163 4.483 4.320 0.000 0.000 0.281 124 K C -0.793 175.799 176.600 -0.014 0.000 1.054 124 K CA -0.146 56.133 56.287 -0.013 0.000 0.903 124 K CB 0.671 33.166 32.500 -0.009 0.000 1.077 124 K HN -0.049 nan 8.250 nan 0.000 0.474 125 R N 2.816 123.311 120.500 -0.009 0.000 2.744 125 R HA 0.331 4.671 4.340 0.000 0.000 0.279 125 R C -1.204 175.100 176.300 0.008 0.000 0.977 125 R CA -1.094 55.002 56.100 -0.006 0.000 0.906 125 R CB 1.623 31.913 30.300 -0.015 0.000 1.197 125 R HN 0.528 nan 8.270 nan 0.000 0.463 126 D N 1.573 121.984 120.400 0.018 0.000 2.233 126 D HA 0.337 4.977 4.640 0.000 0.000 0.240 126 D C -0.726 175.598 176.300 0.040 0.000 1.074 126 D CA -0.301 53.716 54.000 0.029 0.000 0.838 126 D CB 2.189 43.009 40.800 0.034 0.000 1.124 126 D HN 0.054 nan 8.370 nan 0.000 0.475 127 V N 3.488 123.425 119.914 0.038 0.000 2.487 127 V HA 0.271 4.391 4.120 0.000 0.000 0.298 127 V C 0.174 176.304 176.094 0.060 0.000 1.028 127 V CA -0.920 61.409 62.300 0.049 0.000 0.860 127 V CB 1.871 33.706 31.823 0.020 0.000 0.991 127 V HN 0.261 nan 8.190 nan 0.000 0.427 128 K N 3.796 124.251 120.400 0.092 0.000 2.248 128 K HA 0.633 4.953 4.320 0.000 0.000 0.281 128 K C -0.963 175.710 176.600 0.122 0.000 1.054 128 K CA -0.408 55.935 56.287 0.094 0.000 0.903 128 K CB 1.975 34.531 32.500 0.093 0.000 1.077 128 K HN 0.416 nan 8.250 nan 0.000 0.474 129 V N 3.132 123.109 119.914 0.104 0.000 2.628 129 V HA 0.423 4.543 4.120 0.000 0.000 0.306 129 V C -0.553 175.641 176.094 0.168 0.000 1.045 129 V CA -0.935 61.455 62.300 0.150 0.000 0.905 129 V CB 1.988 33.922 31.823 0.185 0.000 0.997 129 V HN 0.547 nan 8.190 nan 0.000 0.436 130 V N 3.188 123.222 119.914 0.200 0.000 2.841 130 V HA 0.974 5.094 4.120 0.000 0.000 0.310 130 V C -0.047 176.184 176.094 0.228 0.000 1.090 130 V CA 0.160 62.568 62.300 0.180 0.000 0.930 130 V CB 2.078 33.984 31.823 0.139 0.000 1.014 130 V HN 1.026 nan 8.190 nan 0.000 0.425 131 G N 3.670 112.604 108.800 0.224 0.000 2.513 131 G HA2 0.718 4.678 3.960 0.000 0.000 0.317 131 G HA3 0.718 4.678 3.960 0.000 0.000 0.317 131 G C -1.636 173.264 174.900 0.000 0.000 1.277 131 G CA -0.472 44.730 45.100 0.171 0.000 0.955 131 G HN 0.905 nan 8.290 nan 0.000 0.484 132 H N -0.412 118.730 119.070 0.119 0.000 2.622 132 H HA 0.581 5.137 4.556 0.000 0.000 0.363 132 H C -0.622 174.757 175.328 0.084 0.000 1.151 132 H CA -0.600 55.512 56.048 0.107 0.000 1.184 132 H CB 2.602 32.417 29.762 0.089 0.000 1.643 132 H HN 0.344 nan 8.280 nan 0.000 0.531 133 V N 4.088 124.131 119.914 0.216 0.000 2.350 133 V HA 0.211 4.331 4.120 0.000 0.000 0.285 133 V C 0.336 176.526 176.094 0.161 0.000 1.014 133 V CA -0.639 61.755 62.300 0.156 0.000 0.831 133 V CB 0.470 32.367 31.823 0.123 0.000 1.000 133 V HN 0.853 nan 8.190 nan 0.000 0.433 134 K N 2.814 123.304 120.400 0.150 0.000 1.699 134 K HA -0.257 4.063 4.320 0.000 0.000 0.127 134 K C 1.157 177.832 176.600 0.125 0.000 1.157 134 K CA 1.842 58.205 56.287 0.127 0.000 0.341 134 K CB -0.618 31.944 32.500 0.103 0.000 0.645 134 K HN 0.854 nan 8.250 nan 0.000 0.848 135 E N 2.238 122.506 120.200 0.112 0.000 2.476 135 E HA 0.141 4.491 4.350 0.000 0.000 0.196 135 E C 0.343 177.069 176.600 0.211 0.000 1.029 135 E CA 0.450 56.916 56.400 0.110 0.000 0.896 135 E CB 0.029 29.764 29.700 0.058 0.000 1.012 135 E HN 0.454 nan 8.360 nan 0.000 0.475 136 I N 1.870 122.574 120.570 0.224 0.000 2.321 136 I HA 0.230 4.400 4.170 0.000 0.000 0.291 136 I C 0.670 176.889 176.117 0.170 0.000 0.998 136 I CA -0.779 60.632 61.300 0.186 0.000 1.227 136 I CB 1.303 39.373 38.000 0.117 0.000 1.368 136 I HN -0.128 nan 8.210 nan 0.000 0.466 140 E N 3.129 122.569 120.200 -1.266 0.000 2.308 140 E HA 0.733 5.083 4.350 0.000 0.000 0.275 140 E C -1.197 174.731 176.600 -1.120 0.000 0.890 140 E CA -0.976 54.918 56.400 -0.843 0.000 0.754 140 E CB 2.360 31.914 29.700 -0.243 0.000 1.207 140 E HN 1.083 nan 8.360 nan 0.000 0.426 141 G N 1.265 109.681 108.800 -0.641 0.000 2.703 141 G HA2 0.443 4.403 3.960 0.000 0.000 0.294 141 G HA3 0.443 4.403 3.960 0.000 0.000 0.294 141 G C -1.245 173.620 174.900 -0.058 0.000 1.451 141 G CA -0.495 44.404 45.100 -0.336 0.000 0.869 141 G HN 0.314 nan 8.290 nan 0.000 0.516 142 T N 1.050 115.598 114.554 -0.010 0.000 2.797 142 T HA 0.640 4.990 4.350 0.000 0.000 0.279 142 T C -0.283 174.444 174.700 0.045 0.000 0.991 142 T CA -0.098 62.018 62.100 0.028 0.000 0.979 142 T CB 1.189 70.076 68.868 0.031 0.000 0.943 142 T HN 0.373 nan 8.240 nan 0.000 0.444 143 I N 2.808 123.404 120.570 0.043 0.000 2.465 143 I HA 0.293 4.463 4.170 0.000 0.000 0.291 143 I C -0.196 175.941 176.117 0.033 0.000 1.014 143 I CA -0.798 60.529 61.300 0.045 0.000 1.093 143 I CB 2.160 40.165 38.000 0.009 0.000 1.267 143 I HN 0.467 nan 8.210 nan 0.000 0.431 144 Q N 5.498 125.321 119.800 0.038 0.000 2.331 144 Q HA 0.489 4.829 4.340 0.000 0.000 0.257 144 Q C -1.063 174.948 176.000 0.019 0.000 0.957 144 Q CA -0.622 55.196 55.803 0.025 0.000 0.923 144 Q CB 2.332 31.084 28.738 0.024 0.000 1.212 144 Q HN 0.356 nan 8.270 nan 0.000 0.443 145 V N 3.271 123.190 119.914 0.008 0.000 2.472 145 V HA 0.455 4.575 4.120 0.000 0.000 0.290 145 V C -0.369 175.722 176.094 -0.005 0.000 1.037 145 V CA -0.684 61.616 62.300 0.000 0.000 0.908 145 V CB 1.735 33.553 31.823 -0.007 0.000 0.985 145 V HN 0.565 nan 8.190 nan 0.000 0.454 146 V N 4.976 124.885 119.914 -0.009 0.000 2.735 146 V HA 0.885 5.005 4.120 0.000 0.000 0.310 146 V C -0.102 175.983 176.094 -0.016 0.000 1.061 146 V CA 0.020 62.312 62.300 -0.014 0.000 0.913 146 V CB 2.495 34.308 31.823 -0.016 0.000 1.005 146 V HN 1.054 nan 8.190 nan 0.000 0.428 147 S N 3.920 119.614 115.700 -0.010 0.000 2.689 147 S HA 0.828 5.298 4.470 0.000 0.000 0.306 147 S C -0.414 174.192 174.600 0.010 0.000 1.104 147 S CA -0.687 57.516 58.200 0.006 0.000 0.973 147 S CB 2.067 65.274 63.200 0.011 0.000 1.121 147 S HN 1.024 nan 8.310 nan 0.000 0.523 148 T N 0.225 114.807 114.554 0.047 0.000 2.952 148 T HA 0.346 4.696 4.350 0.000 0.000 0.305 148 T C -0.151 174.609 174.700 0.101 0.000 1.064 148 T CA -0.492 61.623 62.100 0.026 0.000 1.008 148 T CB 1.471 70.308 68.868 -0.051 0.000 1.078 148 T HN 0.601 nan 8.240 nan 0.000 0.459 149 D N 2.497 122.932 120.400 0.059 0.000 2.158 149 D HA -0.021 4.619 4.640 0.000 0.000 0.197 149 D C 0.515 176.898 176.300 0.138 0.000 0.995 149 D CA 1.555 55.613 54.000 0.097 0.000 0.846 149 D CB 0.462 41.287 40.800 0.040 0.000 0.941 149 D HN 0.638 nan 8.370 nan 0.000 0.456 150 E N -1.178 118.976 120.200 -0.076 0.000 2.367 150 E HA 0.130 4.480 4.350 0.000 0.000 0.273 150 E C -0.420 175.687 176.600 -0.822 0.000 0.903 150 E CA -0.760 55.373 56.400 -0.446 0.000 0.764 150 E CB 2.014 31.573 29.700 -0.235 0.000 1.252 150 E HN 0.103 nan 8.360 nan 0.000 0.446 151 H N 2.724 120.804 119.070 -1.650 0.000 3.152 151 H HA -0.067 4.489 4.556 0.000 0.000 0.319 151 H C 0.911 175.950 175.328 -0.483 0.000 0.994 151 H CA 0.849 56.280 56.048 -1.029 0.000 1.370 151 H CB 0.680 30.037 29.762 -0.674 0.000 1.322 151 H HN 0.688 nan 8.280 nan 0.000 0.590 152 I N 4.602 124.635 120.570 -0.895 0.000 3.083 152 I HA -0.193 3.977 4.170 0.000 0.000 0.273 152 I C 0.719 176.629 176.117 -0.344 0.000 1.297 152 I CA 0.815 61.770 61.300 -0.575 0.000 1.452 152 I CB -0.258 37.365 38.000 -0.628 0.000 1.078 152 I HN 0.413 nan 8.210 nan 0.000 0.484 153 F N 0.734 120.715 119.950 0.053 0.000 2.773 153 F HA 0.149 4.676 4.527 0.000 0.000 0.304 153 F C 1.262 177.086 175.800 0.041 0.000 1.129 153 F CA -0.664 57.397 58.000 0.101 0.000 1.378 153 F CB -0.016 39.096 39.000 0.187 0.000 1.095 153 F HN -0.069 nan 8.300 nan 0.000 0.565 154 K N 0.000 120.475 120.400 0.125 0.000 2.780 154 K HA 0.000 4.320 4.320 0.000 0.000 0.191 154 K CA 0.000 56.319 56.287 0.052 0.000 0.838 154 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543