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 1tbp_1_B DATA FIRST_RESID 61 DATA SEQUENCE MGIVPTLQNI VATVTLGCRL DLKTVALHAR NAEYNPKRFA AVIMRIREPK DATA SEQUENCE TTALIFASGK MVVTGAKSED DSKLASRKYA RIIQKIGFAA KFTDFKIQNI DATA SEQUENCE VGSCDVKFPI RLEGLAFSHG TFSSYEPELF PGLIYRMVKP KIVLLIFVSG DATA SEQUENCE KIVLTGAKQR EEIYQAFEAI YPVLSEFRKM 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 61 M HA 0.000 nan 4.480 nan 0.000 0.227 61 M C 0.000 176.278 176.300 -0.037 0.000 1.140 61 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 61 M CB 0.000 32.571 32.600 -0.049 0.000 1.302 62 G N 0.831 109.604 108.800 -0.044 0.000 3.105 62 G HA2 0.703 4.663 3.960 0.000 0.000 0.277 62 G HA3 0.703 4.663 3.960 0.000 0.000 0.277 62 G C 0.180 175.056 174.900 -0.040 0.000 1.375 62 G CA -0.522 44.562 45.100 -0.026 0.000 0.962 62 G HN 0.630 nan 8.290 nan 0.000 0.541 63 I N -0.249 120.317 120.570 -0.006 0.000 2.286 63 I HA 0.054 4.224 4.170 0.000 0.000 0.245 63 I C 0.962 177.060 176.117 -0.031 0.000 1.104 63 I CA 0.746 62.059 61.300 0.022 0.000 1.397 63 I CB 0.003 38.046 38.000 0.071 0.000 1.072 63 I HN 0.070 nan 8.210 nan 0.000 0.417 64 V N 4.029 123.935 119.914 -0.014 0.000 2.470 64 V HA 0.177 4.298 4.120 0.000 0.000 0.276 64 V C -2.066 174.005 176.094 -0.038 0.000 1.040 64 V CA -1.283 61.023 62.300 0.010 0.000 1.008 64 V CB -0.206 31.635 31.823 0.030 0.000 0.990 64 V HN 0.208 nan 8.190 nan 0.000 0.477 65 P HA 0.151 nan 4.420 nan 0.000 0.265 65 P C -0.210 177.080 177.300 -0.017 0.000 1.193 65 P CA 0.241 63.248 63.100 -0.155 0.000 0.765 65 P CB 0.270 31.822 31.700 -0.246 0.000 0.823 66 T N 0.852 115.357 114.554 -0.083 0.000 2.848 66 T HA 0.539 4.889 4.350 0.000 0.000 0.285 66 T C -0.111 174.540 174.700 -0.082 0.000 0.995 66 T CA -1.022 61.056 62.100 -0.036 0.000 0.970 66 T CB 0.491 69.350 68.868 -0.015 0.000 0.976 66 T HN 0.073 nan 8.240 nan 0.000 0.441 67 L N 2.755 123.934 121.223 -0.074 0.000 2.453 67 L HA 0.249 4.589 4.340 0.000 0.000 0.272 67 L C 1.408 178.255 176.870 -0.039 0.000 1.182 67 L CA -0.448 54.347 54.840 -0.075 0.000 0.858 67 L CB 0.470 42.495 42.059 -0.057 0.000 1.120 67 L HN 0.753 nan 8.230 nan 0.000 0.474 68 Q N 1.558 121.335 119.800 -0.038 0.000 2.390 68 Q HA 0.125 4.465 4.340 0.000 0.000 0.216 68 Q C -0.092 175.905 176.000 -0.005 0.000 0.916 68 Q CA 0.598 56.388 55.803 -0.021 0.000 0.911 68 Q CB 0.527 29.250 28.738 -0.025 0.000 1.035 68 Q HN 0.698 nan 8.270 nan 0.000 0.541 69 N N -0.880 117.817 118.700 -0.005 0.000 2.504 69 N HA 0.387 5.127 4.740 0.000 0.000 0.268 69 N C -1.879 173.638 175.510 0.012 0.000 1.184 69 N CA -0.430 52.626 53.050 0.010 0.000 0.875 69 N CB 1.256 39.749 38.487 0.010 0.000 1.630 69 N HN -0.036 nan 8.380 nan 0.000 0.486 70 I N 1.696 122.285 120.570 0.031 0.000 2.582 70 I HA 0.472 4.642 4.170 0.000 0.000 0.292 70 I C -0.791 175.348 176.117 0.037 0.000 1.066 70 I CA -1.108 60.213 61.300 0.036 0.000 1.053 70 I CB 2.164 40.204 38.000 0.068 0.000 1.241 70 I HN 0.183 nan 8.210 nan 0.000 0.421 71 V N 4.640 124.559 119.914 0.008 0.000 2.448 71 V HA 0.833 4.953 4.120 0.000 0.000 0.295 71 V C -0.077 175.976 176.094 -0.067 0.000 1.025 71 V CA -0.400 61.896 62.300 -0.007 0.000 0.859 71 V CB 1.568 33.385 31.823 -0.010 0.000 0.988 71 V HN 0.860 nan 8.190 nan 0.000 0.431 72 A N 3.153 125.918 122.820 -0.091 0.000 2.498 72 A HA 0.953 5.273 4.320 0.000 0.000 0.298 72 A C -0.231 177.230 177.584 -0.205 0.000 1.075 72 A CA -0.549 51.314 52.037 -0.290 0.000 0.714 72 A CB 2.119 20.823 19.000 -0.493 0.000 1.299 72 A HN 0.882 nan 8.150 nan 0.000 0.407 73 T N -0.895 113.492 114.554 -0.278 0.000 2.829 73 T HA 0.701 5.051 4.350 0.000 0.000 0.280 73 T C -0.614 174.003 174.700 -0.139 0.000 0.999 73 T CA -0.649 61.365 62.100 -0.144 0.000 0.983 73 T CB 1.257 70.048 68.868 -0.129 0.000 0.968 73 T HN 0.756 nan 8.240 nan 0.000 0.446 74 V N 2.407 122.304 119.914 -0.029 0.000 2.604 74 V HA 0.539 4.660 4.120 0.000 0.000 0.305 74 V C 0.209 176.284 176.094 -0.031 0.000 1.043 74 V CA -0.839 61.449 62.300 -0.021 0.000 0.888 74 V CB 2.117 34.007 31.823 0.111 0.000 0.995 74 V HN 1.103 nan 8.190 nan 0.000 0.429 75 T N 5.334 119.848 114.554 -0.068 0.000 2.733 75 T HA 0.400 4.750 4.350 0.000 0.000 0.294 75 T C 1.139 175.827 174.700 -0.020 0.000 0.956 75 T CA -0.260 61.815 62.100 -0.043 0.000 0.987 75 T CB 0.919 69.755 68.868 -0.054 0.000 0.920 75 T HN 0.458 nan 8.240 nan 0.000 0.470 76 L N 2.304 123.531 121.223 0.007 0.000 2.313 76 L HA 0.124 4.464 4.340 0.000 0.000 0.214 76 L C 2.207 179.095 176.870 0.029 0.000 1.119 76 L CA 0.987 55.846 54.840 0.032 0.000 0.809 76 L CB -0.378 41.698 42.059 0.027 0.000 0.933 76 L HN 1.031 nan 8.230 nan 0.000 0.449 77 G N -0.786 108.021 108.800 0.011 0.000 2.308 77 G HA2 -0.282 3.678 3.960 0.000 0.000 0.221 77 G HA3 -0.282 3.678 3.960 0.000 0.000 0.221 77 G C 0.308 175.218 174.900 0.017 0.000 1.032 77 G CA -0.026 45.084 45.100 0.016 0.000 0.623 77 G HN 0.429 nan 8.290 nan 0.000 0.506 78 C N 0.269 119.580 119.300 0.017 0.000 2.848 78 C HA 0.928 5.388 4.460 0.000 0.000 0.317 78 C C 0.398 175.379 174.990 -0.016 0.000 1.260 78 C CA -1.635 57.393 59.018 0.018 0.000 1.656 78 C CB 1.494 29.268 27.740 0.057 0.000 2.174 78 C HN 0.591 nan 8.230 nan 0.000 0.479 79 R N 1.287 121.779 120.500 -0.013 0.000 2.357 79 R HA 0.616 4.956 4.340 0.000 0.000 0.296 79 R C -0.591 175.649 176.300 -0.100 0.000 1.052 79 R CA -0.458 55.616 56.100 -0.044 0.000 0.988 79 R CB 0.649 30.939 30.300 -0.016 0.000 1.025 79 R HN 0.530 nan 8.270 nan 0.000 0.469 80 L N 1.358 122.460 121.223 -0.203 0.000 2.332 80 L HA 0.309 4.649 4.340 0.000 0.000 0.269 80 L C -0.010 176.706 176.870 -0.258 0.000 1.016 80 L CA -0.594 53.989 54.840 -0.428 0.000 0.809 80 L CB 1.169 42.870 42.059 -0.598 0.000 1.280 80 L HN 0.558 nan 8.230 nan 0.000 0.447 81 D N 0.451 120.709 120.400 -0.237 0.000 2.392 81 D HA 0.295 4.935 4.640 0.000 0.000 0.228 81 D C 1.000 177.196 176.300 -0.173 0.000 1.074 81 D CA -0.329 53.629 54.000 -0.070 0.000 0.838 81 D CB 0.813 41.677 40.800 0.108 0.000 1.067 81 D HN 0.394 nan 8.370 nan 0.000 0.511 82 L N 2.939 123.991 121.223 -0.285 0.000 2.079 82 L HA -0.181 4.159 4.340 0.000 0.000 0.210 82 L C 1.941 178.515 176.870 -0.493 0.000 1.081 82 L CA 1.020 55.531 54.840 -0.549 0.000 0.752 82 L CB -0.308 41.172 42.059 -0.966 0.000 0.896 82 L HN 0.306 nan 8.230 nan 0.000 0.433 83 K N 0.042 120.311 120.400 -0.219 0.000 2.026 83 K HA -0.125 4.195 4.320 0.000 0.000 0.208 83 K C 2.120 178.736 176.600 0.026 0.000 1.048 83 K CA 1.953 58.240 56.287 0.000 0.000 0.929 83 K CB -1.059 31.505 32.500 0.108 0.000 0.713 83 K HN 0.385 nan 8.250 nan 0.000 0.439 84 T N -0.113 114.502 114.554 0.101 0.000 2.821 84 T HA -0.133 4.217 4.350 0.000 0.000 0.267 84 T C 2.051 176.938 174.700 0.311 0.000 1.046 84 T CA 1.230 63.478 62.100 0.247 0.000 1.139 84 T CB -0.855 68.255 68.868 0.403 0.000 0.871 84 T HN 0.137 nan 8.240 nan 0.000 0.454 85 V N 1.224 121.255 119.914 0.196 0.000 2.358 85 V HA 0.115 4.235 4.120 0.000 0.000 0.246 85 V C 2.733 178.860 176.094 0.055 0.000 1.047 85 V CA 1.422 63.813 62.300 0.152 0.000 1.035 85 V CB -1.500 30.300 31.823 -0.039 0.000 0.658 85 V HN 0.489 nan 8.190 nan 0.000 0.452 86 A N -0.161 122.639 122.820 -0.033 0.000 2.121 86 A HA 0.184 4.504 4.320 0.000 0.000 0.218 86 A C 2.017 179.594 177.584 -0.012 0.000 1.154 86 A CA 1.533 53.562 52.037 -0.013 0.000 0.679 86 A CB -0.580 18.433 19.000 0.022 0.000 0.795 86 A HN 0.612 nan 8.150 nan 0.000 0.458 87 L N -1.541 119.644 121.223 -0.064 0.000 2.928 87 L HA 0.277 4.617 4.340 0.000 0.000 0.246 87 L C 0.814 177.379 176.870 -0.509 0.000 1.239 87 L CA 0.114 54.812 54.840 -0.237 0.000 1.035 87 L CB -0.124 41.762 42.059 -0.289 0.000 1.360 87 L HN 0.584 nan 8.230 nan 0.000 0.529 88 H N -1.922 117.177 119.070 0.048 0.000 2.359 88 H HA 0.228 4.784 4.556 0.000 0.000 0.166 88 H C 0.823 176.178 175.328 0.046 0.000 0.898 88 H CA 0.085 56.160 56.048 0.045 0.000 0.819 88 H CB 0.388 30.183 29.762 0.056 0.000 0.888 88 H HN 0.181 nan 8.280 nan 0.000 0.441 89 A N 1.912 124.833 122.820 0.169 0.000 2.444 89 A HA 0.126 4.446 4.320 0.000 0.000 0.273 89 A C 0.974 178.605 177.584 0.077 0.000 1.136 89 A CA -0.132 51.973 52.037 0.114 0.000 0.799 89 A CB 0.166 19.226 19.000 0.100 0.000 1.081 89 A HN 0.434 nan 8.150 nan 0.000 0.509 90 R N 1.671 122.209 120.500 0.064 0.000 2.127 90 R HA -0.120 4.221 4.340 0.000 0.000 0.238 90 R C -0.133 176.191 176.300 0.040 0.000 1.134 90 R CA 1.438 57.565 56.100 0.044 0.000 0.975 90 R CB -0.192 30.129 30.300 0.035 0.000 0.865 90 R HN 0.894 nan 8.270 nan 0.000 0.447 91 N N 0.561 119.290 118.700 0.048 0.000 2.707 91 N HA 0.427 5.167 4.740 0.000 0.000 0.235 91 N C -1.121 174.427 175.510 0.064 0.000 1.028 91 N CA -0.261 52.820 53.050 0.052 0.000 0.906 91 N CB 1.737 40.254 38.487 0.051 0.000 1.131 91 N HN 0.069 nan 8.380 nan 0.000 0.509 92 A N 0.704 123.553 122.820 0.049 0.000 2.568 92 A HA 0.823 5.143 4.320 0.000 0.000 0.291 92 A C -1.497 176.110 177.584 0.038 0.000 1.159 92 A CA -0.731 51.330 52.037 0.039 0.000 0.679 92 A CB 1.844 20.859 19.000 0.025 0.000 1.285 92 A HN 0.556 nan 8.150 nan 0.000 0.428 93 E N -0.616 119.607 120.200 0.039 0.000 2.347 93 E HA 0.505 4.855 4.350 0.000 0.000 0.285 93 E C -2.512 174.165 176.600 0.128 0.000 0.925 93 E CA -0.422 56.017 56.400 0.066 0.000 0.779 93 E CB 1.742 31.470 29.700 0.048 0.000 1.233 93 E HN 0.768 nan 8.360 nan 0.000 0.414 94 Y N 3.755 124.032 120.300 -0.038 0.000 2.492 94 Y HA 0.485 5.035 4.550 0.000 0.000 0.346 94 Y C -1.539 174.346 175.900 -0.025 0.000 0.997 94 Y CA -1.431 56.637 58.100 -0.052 0.000 1.025 94 Y CB 1.742 40.168 38.460 -0.056 0.000 1.263 94 Y HN 0.634 nan 8.280 nan 0.000 0.454 95 N N 6.221 124.703 118.700 -0.364 0.000 2.751 95 N HA 0.174 4.914 4.740 0.000 0.000 0.234 95 N C -2.820 172.419 175.510 -0.453 0.000 1.403 95 N CA -1.456 51.380 53.050 -0.355 0.000 0.747 95 N CB 2.020 40.459 38.487 -0.080 0.000 1.326 95 N HN 0.278 nan 8.380 nan 0.000 0.532 96 P HA -0.159 nan 4.420 nan 0.000 0.218 96 P C 0.922 178.137 177.300 -0.141 0.000 1.148 96 P CA 1.231 64.069 63.100 -0.437 0.000 0.822 96 P CB 0.458 31.894 31.700 -0.441 0.000 0.784 97 K N -0.168 120.151 120.400 -0.136 0.000 2.057 97 K HA -0.053 4.267 4.320 0.000 0.000 0.206 97 K C 2.507 179.105 176.600 -0.003 0.000 1.050 97 K CA 1.104 57.360 56.287 -0.051 0.000 0.935 97 K CB -0.511 31.957 32.500 -0.054 0.000 0.715 97 K HN 0.009 nan 8.250 nan 0.000 0.439 98 R N -0.964 119.537 120.500 0.002 0.000 2.210 98 R HA 0.086 4.426 4.340 0.000 0.000 0.203 98 R C -0.773 175.638 176.300 0.185 0.000 1.010 98 R CA 0.478 56.610 56.100 0.054 0.000 1.008 98 R CB 0.447 30.765 30.300 0.031 0.000 0.923 98 R HN 0.131 nan 8.270 nan 0.000 0.469 99 F N -0.756 119.177 119.950 -0.027 0.000 2.684 99 F HA 0.282 4.809 4.527 0.000 0.000 0.329 99 F C -1.612 174.221 175.800 0.055 0.000 1.094 99 F CA -1.569 56.445 58.000 0.023 0.000 1.116 99 F CB 0.786 39.800 39.000 0.022 0.000 1.366 99 F HN -0.051 nan 8.300 nan 0.000 0.567 100 A N 4.573 127.397 122.820 0.007 0.000 2.990 100 A HA 0.765 5.085 4.320 0.000 0.000 0.282 100 A C -0.240 177.163 177.584 -0.302 0.000 1.688 100 A CA 0.671 52.702 52.037 -0.011 0.000 1.391 100 A CB -0.980 18.074 19.000 0.089 0.000 1.112 100 A HN 1.729 nan 8.150 nan 0.000 0.588 101 A N 1.184 123.778 122.820 -0.378 0.000 2.573 101 A HA 0.525 4.845 4.320 0.000 0.000 0.299 101 A C -0.952 176.389 177.584 -0.405 0.000 1.060 101 A CA -0.449 51.139 52.037 -0.748 0.000 0.736 101 A CB 0.597 18.676 19.000 -1.535 0.000 1.280 101 A HN 0.750 nan 8.150 nan 0.000 0.401 102 V N 3.331 122.981 119.914 -0.440 0.000 2.408 102 V HA 0.265 4.385 4.120 0.000 0.000 0.267 102 V C 0.142 176.096 176.094 -0.234 0.000 1.047 102 V CA 0.093 62.234 62.300 -0.265 0.000 0.937 102 V CB 0.770 32.411 31.823 -0.303 0.000 0.999 102 V HN 0.618 nan 8.190 nan 0.000 0.472 103 I N 6.657 127.158 120.570 -0.115 0.000 2.281 103 I HA 0.270 4.440 4.170 0.000 0.000 0.293 103 I C 0.437 176.531 176.117 -0.038 0.000 1.085 103 I CA 0.357 61.606 61.300 -0.085 0.000 1.257 103 I CB 0.295 38.288 38.000 -0.013 0.000 1.430 103 I HN 0.502 nan 8.210 nan 0.000 0.489 104 M N 5.626 125.192 119.600 -0.056 0.000 2.527 104 M HA 0.591 5.071 4.480 0.000 0.000 0.283 104 M C -0.053 176.322 176.300 0.125 0.000 1.188 104 M CA -0.617 54.716 55.300 0.054 0.000 0.941 104 M CB 1.930 34.603 32.600 0.121 0.000 1.498 104 M HN 0.480 nan 8.290 nan 0.000 0.510 105 R N 0.281 120.927 120.500 0.244 0.000 2.664 105 R HA 0.704 5.044 4.340 0.000 0.000 0.266 105 R C -2.188 174.225 176.300 0.187 0.000 1.046 105 R CA -0.464 55.777 56.100 0.234 0.000 0.885 105 R CB 2.241 32.611 30.300 0.118 0.000 1.254 105 R HN 0.756 nan 8.270 nan 0.000 0.465 106 I N 1.337 121.988 120.570 0.136 0.000 3.191 106 I HA 0.408 4.578 4.170 0.000 0.000 0.313 106 I C 0.419 176.541 176.117 0.008 0.000 1.193 106 I CA -0.773 60.522 61.300 -0.009 0.000 0.968 106 I CB 2.512 40.379 38.000 -0.222 0.000 1.262 106 I HN 0.691 nan 8.210 nan 0.000 0.456 107 R N 0.937 121.425 120.500 -0.021 0.000 2.167 107 R HA 0.099 4.439 4.340 0.000 0.000 0.201 107 R C -0.365 175.926 176.300 -0.015 0.000 1.024 107 R CA 0.307 56.403 56.100 -0.008 0.000 1.053 107 R CB 0.288 30.583 30.300 -0.009 0.000 0.987 107 R HN 0.549 nan 8.270 nan 0.000 0.493 108 E N 1.987 122.164 120.200 -0.038 0.000 2.267 108 E HA 0.334 4.684 4.350 0.000 0.000 0.241 108 E C -2.648 173.920 176.600 -0.052 0.000 0.950 108 E CA -2.114 54.263 56.400 -0.038 0.000 0.776 108 E CB 1.283 30.958 29.700 -0.042 0.000 1.207 108 E HN -0.034 nan 8.360 nan 0.000 0.436 109 P HA 0.101 nan 4.420 nan 0.000 0.281 109 P C -0.981 176.334 177.300 0.024 0.000 1.264 109 P CA -0.972 62.130 63.100 0.004 0.000 0.824 109 P CB 0.665 32.377 31.700 0.020 0.000 1.092 110 K N -0.122 120.298 120.400 0.033 0.000 2.095 110 K HA 0.254 4.574 4.320 0.000 0.000 0.258 110 K C -0.542 176.106 176.600 0.081 0.000 1.120 110 K CA -0.145 56.172 56.287 0.050 0.000 1.026 110 K CB -1.079 31.443 32.500 0.038 0.000 1.256 110 K HN 0.409 nan 8.250 nan 0.000 0.360 111 T N -0.433 114.198 114.554 0.129 0.000 2.907 111 T HA 0.381 4.731 4.350 0.000 0.000 0.292 111 T C -0.299 174.535 174.700 0.224 0.000 1.043 111 T CA -0.868 61.337 62.100 0.176 0.000 1.003 111 T CB 1.842 70.858 68.868 0.247 0.000 1.084 111 T HN 0.281 nan 8.240 nan 0.000 0.483 112 T N 1.524 116.159 114.554 0.135 0.000 2.855 112 T HA 0.765 5.115 4.350 0.000 0.000 0.281 112 T C -0.460 174.191 174.700 -0.082 0.000 1.007 112 T CA -0.653 61.489 62.100 0.070 0.000 1.009 112 T CB 1.346 70.240 68.868 0.043 0.000 0.983 112 T HN 1.071 nan 8.240 nan 0.000 0.455 113 A N 2.655 125.296 122.820 -0.297 0.000 2.386 113 A HA 0.816 5.136 4.320 0.000 0.000 0.311 113 A C -1.193 176.194 177.584 -0.329 0.000 1.068 113 A CA -0.710 51.020 52.037 -0.512 0.000 0.743 113 A CB 0.797 18.983 19.000 -1.357 0.000 1.258 113 A HN 0.766 nan 8.150 nan 0.000 0.429 114 L N 2.820 123.891 121.223 -0.252 0.000 2.295 114 L HA 0.435 4.775 4.340 0.000 0.000 0.281 114 L C -1.138 175.463 176.870 -0.449 0.000 1.018 114 L CA -0.189 54.434 54.840 -0.361 0.000 0.841 114 L CB 1.167 43.080 42.059 -0.243 0.000 1.218 114 L HN 0.559 nan 8.230 nan 0.000 0.424 115 I N 3.848 124.120 120.570 -0.496 0.000 2.304 115 I HA 0.324 4.494 4.170 0.000 0.000 0.291 115 I C -0.217 175.592 176.117 -0.512 0.000 1.018 115 I CA 0.153 61.240 61.300 -0.354 0.000 1.260 115 I CB 0.281 38.127 38.000 -0.258 0.000 1.390 115 I HN 0.182 nan 8.210 nan 0.000 0.475 116 F N 3.557 123.394 119.950 -0.188 0.000 2.399 116 F HA 0.503 5.030 4.527 0.000 0.000 0.328 116 F C 1.499 177.193 175.800 -0.178 0.000 1.084 116 F CA -0.687 57.199 58.000 -0.190 0.000 1.053 116 F CB 1.189 40.096 39.000 -0.154 0.000 1.209 116 F HN 0.532 nan 8.300 nan 0.000 0.502 117 A N 0.558 123.380 122.820 0.003 0.000 2.245 117 A HA -0.140 4.180 4.320 0.000 0.000 0.217 117 A C 1.759 179.324 177.584 -0.033 0.000 1.171 117 A CA 1.740 53.742 52.037 -0.058 0.000 0.688 117 A CB -1.066 17.910 19.000 -0.039 0.000 0.781 117 A HN 0.686 nan 8.150 nan 0.000 0.479 118 S N -3.045 112.661 115.700 0.011 0.000 2.557 118 S HA 0.433 4.903 4.470 0.000 0.000 0.223 118 S C 1.384 175.974 174.600 -0.017 0.000 0.969 118 S CA 0.891 59.085 58.200 -0.009 0.000 0.927 118 S CB 0.035 63.225 63.200 -0.016 0.000 0.806 118 S HN 1.778 nan 8.310 nan 0.000 0.489 119 G N 1.871 110.659 108.800 -0.020 0.000 2.268 119 G HA2 -0.339 3.621 3.960 0.000 0.000 0.240 119 G HA3 -0.339 3.621 3.960 0.000 0.000 0.240 119 G C 0.070 174.975 174.900 0.008 0.000 1.010 119 G CA 0.187 45.273 45.100 -0.024 0.000 0.618 119 G HN 0.826 nan 8.290 nan 0.000 0.516 120 K N 0.932 121.346 120.400 0.023 0.000 2.451 120 K HA 0.511 4.831 4.320 0.000 0.000 0.280 120 K C 0.225 176.910 176.600 0.143 0.000 1.020 120 K CA 0.028 56.331 56.287 0.026 0.000 1.008 120 K CB 0.216 32.676 32.500 -0.067 0.000 0.917 120 K HN 0.349 nan 8.250 nan 0.000 0.478 121 M N 4.906 124.564 119.600 0.097 0.000 2.464 121 M HA 0.342 4.822 4.480 0.000 0.000 0.308 121 M C -1.768 174.589 176.300 0.094 0.000 1.127 121 M CA -0.952 54.414 55.300 0.110 0.000 0.913 121 M CB 2.062 34.689 32.600 0.045 0.000 1.689 121 M HN 0.422 nan 8.290 nan 0.000 0.445 122 V N 4.962 124.948 119.914 0.120 0.000 2.407 122 V HA 0.454 4.574 4.120 0.000 0.000 0.291 122 V C -0.818 175.288 176.094 0.019 0.000 1.018 122 V CA -0.718 61.632 62.300 0.083 0.000 0.842 122 V CB 1.702 33.626 31.823 0.168 0.000 0.996 122 V HN 0.663 nan 8.190 nan 0.000 0.426 123 V N 4.477 124.404 119.914 0.022 0.000 2.347 123 V HA 0.648 4.768 4.120 0.000 0.000 0.280 123 V C 0.458 176.591 176.094 0.065 0.000 1.021 123 V CA -0.274 62.042 62.300 0.027 0.000 0.847 123 V CB 1.638 33.541 31.823 0.134 0.000 0.990 123 V HN 0.990 nan 8.190 nan 0.000 0.444 124 T N 0.874 115.461 114.554 0.056 0.000 2.940 124 T HA 0.786 5.136 4.350 0.000 0.000 0.288 124 T C 0.855 175.601 174.700 0.077 0.000 1.045 124 T CA 0.247 62.384 62.100 0.062 0.000 1.018 124 T CB 1.905 70.802 68.868 0.048 0.000 1.151 124 T HN 1.645 nan 8.240 nan 0.000 0.529 125 G N 0.105 108.944 108.800 0.066 0.000 2.254 125 G HA2 0.083 4.043 3.960 0.000 0.000 0.225 125 G HA3 0.083 4.043 3.960 0.000 0.000 0.225 125 G C 0.426 175.366 174.900 0.066 0.000 1.003 125 G CA -0.012 45.127 45.100 0.064 0.000 0.622 125 G HN 1.514 nan 8.290 nan 0.000 0.507 126 A N -0.086 122.784 122.820 0.083 0.000 2.407 126 A HA 0.712 5.032 4.320 0.000 0.000 0.248 126 A C 0.954 178.574 177.584 0.061 0.000 1.082 126 A CA 1.043 53.128 52.037 0.080 0.000 0.785 126 A CB 0.506 19.572 19.000 0.110 0.000 1.020 126 A HN 0.241 nan 8.150 nan 0.000 0.489 127 K N 0.238 120.668 120.400 0.049 0.000 2.374 127 K HA 0.162 4.482 4.320 0.000 0.000 0.196 127 K C -0.013 176.612 176.600 0.042 0.000 1.023 127 K CA 0.819 57.128 56.287 0.036 0.000 1.103 127 K CB 0.337 32.853 32.500 0.026 0.000 0.848 127 K HN 0.808 nan 8.250 nan 0.000 0.528 128 S N -1.948 113.786 115.700 0.058 0.000 2.547 128 S HA 0.263 4.733 4.470 0.000 0.000 0.270 128 S C 0.176 174.830 174.600 0.089 0.000 1.150 128 S CA -0.903 57.335 58.200 0.064 0.000 0.850 128 S CB 1.310 64.540 63.200 0.050 0.000 1.118 128 S HN 0.094 nan 8.310 nan 0.000 0.461 129 E N 0.674 120.934 120.200 0.100 0.000 2.265 129 E HA -0.117 4.233 4.350 0.000 0.000 0.196 129 E C 0.513 177.157 176.600 0.073 0.000 0.996 129 E CA 1.139 57.622 56.400 0.139 0.000 0.832 129 E CB -0.071 29.714 29.700 0.143 0.000 0.756 129 E HN 0.583 nan 8.360 nan 0.000 0.491 130 D N 0.850 121.272 120.400 0.038 0.000 2.103 130 D HA -0.111 4.529 4.640 0.000 0.000 0.199 130 D C 1.502 177.794 176.300 -0.013 0.000 0.978 130 D CA 0.862 54.858 54.000 -0.007 0.000 0.829 130 D CB -0.171 40.627 40.800 -0.003 0.000 0.981 130 D HN 0.050 nan 8.370 nan 0.000 0.464 131 D N -0.080 120.333 120.400 0.021 0.000 2.144 131 D HA -0.062 4.578 4.640 0.000 0.000 0.199 131 D C 1.916 178.256 176.300 0.065 0.000 0.984 131 D CA 0.734 54.752 54.000 0.030 0.000 0.834 131 D CB -0.166 40.658 40.800 0.040 0.000 0.955 131 D HN -0.013 nan 8.370 nan 0.000 0.465 132 S N -0.387 115.388 115.700 0.125 0.000 2.461 132 S HA -0.024 4.447 4.470 0.000 0.000 0.228 132 S C 1.734 176.443 174.600 0.182 0.000 1.005 132 S CA 0.410 58.758 58.200 0.248 0.000 0.942 132 S CB 0.379 63.810 63.200 0.385 0.000 0.776 132 S HN 0.170 nan 8.310 nan 0.000 0.514 133 K N 0.440 120.771 120.400 -0.115 0.000 2.098 133 K HA 0.089 4.409 4.320 0.000 0.000 0.203 133 K C 1.949 178.379 176.600 -0.283 0.000 1.051 133 K CA 0.525 56.531 56.287 -0.468 0.000 0.957 133 K CB -0.106 32.141 32.500 -0.421 0.000 0.738 133 K HN 0.181 nan 8.250 nan 0.000 0.447 134 L N 0.943 122.067 121.223 -0.164 0.000 1.973 134 L HA -0.072 4.268 4.340 0.000 0.000 0.208 134 L C 2.154 178.957 176.870 -0.111 0.000 1.073 134 L CA 2.104 56.850 54.840 -0.156 0.000 0.746 134 L CB -0.858 41.144 42.059 -0.096 0.000 0.891 134 L HN 0.142 nan 8.230 nan 0.000 0.433 135 A N -1.035 121.775 122.820 -0.017 0.000 1.915 135 A HA -0.308 4.012 4.320 0.000 0.000 0.220 135 A C 2.397 180.071 177.584 0.150 0.000 1.198 135 A CA 2.596 54.656 52.037 0.038 0.000 0.647 135 A CB -1.345 17.745 19.000 0.150 0.000 0.825 135 A HN 0.597 nan 8.150 nan 0.000 0.456 136 S N -0.832 115.022 115.700 0.257 0.000 2.365 136 S HA -0.216 4.255 4.470 0.000 0.000 0.225 136 S C 2.081 176.833 174.600 0.253 0.000 1.039 136 S CA 1.543 59.993 58.200 0.417 0.000 1.033 136 S CB -0.367 63.237 63.200 0.674 0.000 0.887 136 S HN 0.610 nan 8.310 nan 0.000 0.447 137 R N 1.147 121.559 120.500 -0.146 0.000 2.094 137 R HA -0.087 4.253 4.340 0.000 0.000 0.239 137 R C 2.370 178.612 176.300 -0.096 0.000 1.137 137 R CA 1.428 57.327 56.100 -0.335 0.000 0.943 137 R CB -0.328 29.633 30.300 -0.566 0.000 0.850 137 R HN 0.385 nan 8.270 nan 0.000 0.433 138 K N -0.376 119.953 120.400 -0.119 0.000 2.152 138 K HA -0.197 4.123 4.320 0.000 0.000 0.206 138 K C 2.034 178.566 176.600 -0.113 0.000 1.048 138 K CA 1.469 57.673 56.287 -0.138 0.000 0.933 138 K CB -0.252 32.121 32.500 -0.212 0.000 0.721 138 K HN 0.251 nan 8.250 nan 0.000 0.447 139 Y N 0.888 121.207 120.300 0.031 0.000 2.242 139 Y HA -0.135 4.415 4.550 0.000 0.000 0.291 139 Y C 2.507 178.441 175.900 0.058 0.000 1.137 139 Y CA 1.047 59.175 58.100 0.048 0.000 1.181 139 Y CB -0.480 38.020 38.460 0.068 0.000 0.989 139 Y HN 0.072 nan 8.280 nan 0.000 0.527 140 A N -0.307 122.652 122.820 0.230 0.000 2.015 140 A HA -0.165 4.155 4.320 0.000 0.000 0.219 140 A C 2.267 179.921 177.584 0.117 0.000 1.163 140 A CA 1.465 53.611 52.037 0.182 0.000 0.646 140 A CB -0.558 18.578 19.000 0.227 0.000 0.806 140 A HN 0.402 nan 8.150 nan 0.000 0.448 141 R N -0.182 120.359 120.500 0.068 0.000 2.066 141 R HA -0.009 4.331 4.340 0.000 0.000 0.232 141 R C 1.901 178.230 176.300 0.047 0.000 1.131 141 R CA 1.594 57.713 56.100 0.032 0.000 0.955 141 R CB -0.361 29.928 30.300 -0.018 0.000 0.851 141 R HN 0.537 nan 8.270 nan 0.000 0.432 142 I N 0.982 121.583 120.570 0.051 0.000 2.264 142 I HA -0.291 3.879 4.170 0.000 0.000 0.248 142 I C 2.296 178.476 176.117 0.105 0.000 1.111 142 I CA 1.291 62.631 61.300 0.066 0.000 1.382 142 I CB -0.344 37.701 38.000 0.076 0.000 1.060 142 I HN 0.368 nan 8.210 nan 0.000 0.418 143 I N -0.596 120.052 120.570 0.129 0.000 2.480 143 I HA -0.189 3.982 4.170 0.000 0.000 0.251 143 I C 2.417 178.657 176.117 0.205 0.000 1.124 143 I CA 1.229 62.634 61.300 0.174 0.000 1.444 143 I CB -0.511 37.563 38.000 0.123 0.000 1.098 143 I HN 0.028 nan 8.210 nan 0.000 0.428 144 Q N 1.596 121.480 119.800 0.140 0.000 2.061 144 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 144 Q C 2.160 178.197 176.000 0.060 0.000 0.984 144 Q CA 2.266 58.134 55.803 0.108 0.000 0.846 144 Q CB -0.209 28.575 28.738 0.076 0.000 0.902 144 Q HN 0.578 nan 8.270 nan 0.000 0.421 145 K N -0.185 120.242 120.400 0.045 0.000 2.063 145 K HA -0.136 4.184 4.320 0.000 0.000 0.208 145 K C 2.070 178.661 176.600 -0.016 0.000 1.048 145 K CA 1.524 57.818 56.287 0.012 0.000 0.928 145 K CB -0.275 32.235 32.500 0.016 0.000 0.713 145 K HN 0.298 nan 8.250 nan 0.000 0.442 146 I N -0.469 120.111 120.570 0.017 0.000 2.264 146 I HA -0.275 3.896 4.170 0.000 0.000 0.248 146 I C 1.802 177.787 176.117 -0.220 0.000 1.111 146 I CA 1.656 62.928 61.300 -0.048 0.000 1.382 146 I CB -0.098 37.971 38.000 0.115 0.000 1.060 146 I HN 0.546 nan 8.210 nan 0.000 0.418 147 G N -0.737 107.949 108.800 -0.189 0.000 3.675 147 G HA2 -0.113 3.847 3.960 0.000 0.000 0.206 147 G HA3 -0.113 3.847 3.960 0.000 0.000 0.206 147 G C 0.198 174.926 174.900 -0.286 0.000 1.086 147 G CA -0.612 44.294 45.100 -0.322 0.000 0.894 147 G HN 0.105 nan 8.290 nan 0.000 0.412 148 F N 1.993 121.926 119.950 -0.028 0.000 2.589 148 F HA 0.461 4.988 4.527 0.000 0.000 0.352 148 F C 1.369 177.168 175.800 -0.002 0.000 1.168 148 F CA 0.467 58.460 58.000 -0.012 0.000 1.353 148 F CB 0.775 39.772 39.000 -0.006 0.000 1.116 148 F HN 0.245 nan 8.300 nan 0.000 0.608 149 A N 2.216 125.140 122.820 0.173 0.000 3.202 149 A HA 0.618 4.938 4.320 0.000 0.000 0.258 149 A C 0.436 178.085 177.584 0.108 0.000 1.572 149 A CA -0.161 51.939 52.037 0.104 0.000 1.241 149 A CB -1.340 17.700 19.000 0.067 0.000 1.127 149 A HN 0.796 nan 8.150 nan 0.000 0.648 150 A N 1.456 124.353 122.820 0.128 0.000 2.351 150 A HA 0.643 4.963 4.320 0.000 0.000 0.257 150 A C 0.302 177.947 177.584 0.102 0.000 1.087 150 A CA -0.326 51.774 52.037 0.105 0.000 0.798 150 A CB 0.294 19.359 19.000 0.108 0.000 1.033 150 A HN 0.779 nan 8.150 nan 0.000 0.488 151 K N 1.105 121.568 120.400 0.105 0.000 2.565 151 K HA 0.402 4.722 4.320 0.000 0.000 0.251 151 K C -1.186 175.516 176.600 0.170 0.000 0.956 151 K CA -0.572 55.792 56.287 0.127 0.000 0.809 151 K CB 0.975 33.531 32.500 0.093 0.000 1.267 151 K HN 0.362 nan 8.250 nan 0.000 0.438 152 F N 2.974 122.954 119.950 0.050 0.000 2.514 152 F HA 0.025 4.552 4.527 0.000 0.000 0.399 152 F C -0.804 175.034 175.800 0.062 0.000 1.011 152 F CA 1.301 59.338 58.000 0.062 0.000 1.109 152 F CB 0.062 39.088 39.000 0.044 0.000 0.980 152 F HN 0.613 nan 8.300 nan 0.000 0.538 153 T N 6.066 120.474 114.554 -0.244 0.000 2.933 153 T HA 0.147 4.497 4.350 0.000 0.000 0.305 153 T C -0.741 173.806 174.700 -0.254 0.000 1.092 153 T CA -0.848 61.129 62.100 -0.205 0.000 1.008 153 T CB 1.601 70.432 68.868 -0.060 0.000 1.102 153 T HN 0.541 nan 8.240 nan 0.000 0.469 154 D N 1.517 121.806 120.400 -0.186 0.000 2.803 154 D HA -0.188 4.452 4.640 0.000 0.000 0.233 154 D C -0.628 175.596 176.300 -0.128 0.000 1.182 154 D CA 0.350 54.277 54.000 -0.122 0.000 0.726 154 D CB -0.499 40.252 40.800 -0.082 0.000 0.987 154 D HN 0.513 nan 8.370 nan 0.000 0.412 155 F N 1.828 121.573 119.950 -0.341 0.000 2.506 155 F HA 0.239 4.766 4.527 0.000 0.000 0.371 155 F C 0.301 176.042 175.800 -0.098 0.000 1.078 155 F CA 0.145 57.995 58.000 -0.249 0.000 1.195 155 F CB 0.547 39.404 39.000 -0.239 0.000 1.099 155 F HN -0.032 nan 8.300 nan 0.000 0.548 156 K N 8.115 128.226 120.400 -0.480 0.000 2.426 156 K HA 0.427 4.747 4.320 0.000 0.000 0.254 156 K C -1.070 175.223 176.600 -0.512 0.000 0.936 156 K CA -0.729 55.349 56.287 -0.349 0.000 0.801 156 K CB 1.262 33.648 32.500 -0.190 0.000 1.139 156 K HN 0.725 nan 8.250 nan 0.000 0.424 157 I N 4.636 124.987 120.570 -0.365 0.000 2.471 157 I HA -0.015 4.155 4.170 0.000 0.000 0.286 157 I C 1.335 177.353 176.117 -0.164 0.000 1.079 157 I CA 0.216 61.351 61.300 -0.274 0.000 1.398 157 I CB 1.334 39.272 38.000 -0.103 0.000 1.403 157 I HN 0.707 nan 8.210 nan 0.000 0.530 158 Q N 4.380 124.093 119.800 -0.145 0.000 2.297 158 Q HA 0.112 4.452 4.340 0.000 0.000 0.203 158 Q C 0.422 176.387 176.000 -0.058 0.000 0.931 158 Q CA 0.598 56.345 55.803 -0.094 0.000 0.885 158 Q CB 0.454 29.140 28.738 -0.087 0.000 0.991 158 Q HN 0.700 nan 8.270 nan 0.000 0.498 159 N N -0.490 118.181 118.700 -0.049 0.000 2.935 159 N HA 0.255 4.995 4.740 0.000 0.000 0.248 159 N C -1.937 173.559 175.510 -0.024 0.000 1.276 159 N CA -0.261 52.770 53.050 -0.031 0.000 0.906 159 N CB 1.411 39.883 38.487 -0.024 0.000 1.564 159 N HN -0.062 nan 8.380 nan 0.000 0.500 160 I N 1.572 122.127 120.570 -0.025 0.000 2.619 160 I HA 0.428 4.598 4.170 0.000 0.000 0.292 160 I C -0.742 175.352 176.117 -0.038 0.000 1.100 160 I CA -0.954 60.329 61.300 -0.028 0.000 1.043 160 I CB 2.372 40.351 38.000 -0.036 0.000 1.239 160 I HN 0.179 nan 8.210 nan 0.000 0.420 161 V N 3.980 123.871 119.914 -0.038 0.000 2.487 161 V HA 0.825 4.945 4.120 0.000 0.000 0.298 161 V C 0.262 176.318 176.094 -0.062 0.000 1.028 161 V CA -0.252 62.023 62.300 -0.042 0.000 0.860 161 V CB 1.681 33.491 31.823 -0.023 0.000 0.991 161 V HN 0.964 nan 8.190 nan 0.000 0.427 162 G N 2.708 111.456 108.800 -0.086 0.000 2.818 162 G HA2 0.895 4.855 3.960 0.000 0.000 0.286 162 G HA3 0.895 4.855 3.960 0.000 0.000 0.286 162 G C -0.771 174.063 174.900 -0.109 0.000 1.364 162 G CA -0.043 44.987 45.100 -0.116 0.000 0.938 162 G HN 1.069 nan 8.290 nan 0.000 0.490 163 S N -2.573 113.047 115.700 -0.133 0.000 2.636 163 S HA 0.789 5.259 4.470 0.000 0.000 0.268 163 S C -0.417 174.071 174.600 -0.188 0.000 1.159 163 S CA -0.098 58.024 58.200 -0.130 0.000 0.815 163 S CB 1.189 64.347 63.200 -0.070 0.000 1.130 163 S HN 2.391 nan 8.310 nan 0.000 0.471 164 C N -0.729 118.455 119.300 -0.193 0.000 3.233 164 C HA 0.869 5.329 4.460 0.000 0.000 0.358 164 C C -2.236 172.667 174.990 -0.146 0.000 1.461 164 C CA -0.557 58.327 59.018 -0.224 0.000 1.180 164 C CB 0.682 28.145 27.740 -0.461 0.000 1.604 164 C HN 1.055 nan 8.230 nan 0.000 0.437 165 D N 0.435 120.767 120.400 -0.114 0.000 2.375 165 D HA 0.342 4.982 4.640 0.000 0.000 0.241 165 D C 0.943 177.215 176.300 -0.048 0.000 1.361 165 D CA -0.016 53.941 54.000 -0.072 0.000 0.995 165 D CB 1.930 42.698 40.800 -0.052 0.000 1.312 165 D HN 1.175 nan 8.370 nan 0.000 0.576 166 V N 1.361 121.228 119.914 -0.079 0.000 2.982 166 V HA -0.094 4.026 4.120 0.000 0.000 0.265 166 V C 1.107 177.106 176.094 -0.158 0.000 1.122 166 V CA 0.697 62.944 62.300 -0.088 0.000 1.143 166 V CB -0.780 30.824 31.823 -0.365 0.000 0.726 166 V HN 0.638 nan 8.190 nan 0.000 0.507 167 K N -0.388 119.918 120.400 -0.157 0.000 3.339 167 K HA -0.200 4.120 4.320 0.000 0.000 0.299 167 K C -0.286 176.367 176.600 0.087 0.000 1.270 167 K CA 1.440 57.722 56.287 -0.008 0.000 0.875 167 K CB -2.416 30.145 32.500 0.101 0.000 1.298 167 K HN 0.920 nan 8.250 nan 0.000 0.485 168 F N -1.402 118.591 119.950 0.073 0.000 2.608 168 F HA 0.605 5.132 4.527 0.000 0.000 0.309 168 F C -2.759 173.070 175.800 0.047 0.000 1.103 168 F CA -2.847 55.185 58.000 0.054 0.000 0.954 168 F CB 1.258 40.288 39.000 0.050 0.000 1.267 168 F HN -0.277 nan 8.300 nan 0.000 0.444 169 P HA 0.259 nan 4.420 nan 0.000 0.267 169 P C -0.651 176.778 177.300 0.215 0.000 1.205 169 P CA 0.313 63.506 63.100 0.156 0.000 0.765 169 P CB 1.400 33.173 31.700 0.122 0.000 0.828 170 I N 3.366 124.008 120.570 0.120 0.000 2.493 170 I HA 0.363 4.533 4.170 0.000 0.000 0.298 170 I C 1.087 177.225 176.117 0.036 0.000 0.998 170 I CA -1.152 60.217 61.300 0.115 0.000 1.137 170 I CB 2.045 40.073 38.000 0.046 0.000 1.310 170 I HN 0.099 nan 8.210 nan 0.000 0.445 171 R N 5.344 125.877 120.500 0.055 0.000 3.266 171 R HA 0.267 4.607 4.340 0.000 0.000 0.224 171 R C 0.913 177.122 176.300 -0.152 0.000 1.525 171 R CA -0.234 55.864 56.100 -0.003 0.000 1.364 171 R CB 0.104 30.455 30.300 0.084 0.000 1.276 171 R HN 0.666 nan 8.270 nan 0.000 0.660 172 L N 0.596 121.653 121.223 -0.276 0.000 2.129 172 L HA -0.246 4.094 4.340 0.000 0.000 0.212 172 L C 2.262 178.831 176.870 -0.502 0.000 1.087 172 L CA 1.286 55.801 54.840 -0.542 0.000 0.757 172 L CB -0.268 41.179 42.059 -1.020 0.000 0.896 172 L HN 0.507 nan 8.230 nan 0.000 0.434 173 E N 0.313 120.325 120.200 -0.313 0.000 2.106 173 E HA -0.131 4.219 4.350 0.000 0.000 0.192 173 E C 2.152 178.404 176.600 -0.580 0.000 0.984 173 E CA 1.276 57.471 56.400 -0.340 0.000 0.806 173 E CB -0.074 29.473 29.700 -0.255 0.000 0.750 173 E HN 0.517 nan 8.360 nan 0.000 0.458 174 G N 1.057 109.664 108.800 -0.322 0.000 2.394 174 G HA2 -0.203 3.757 3.960 0.000 0.000 0.215 174 G HA3 -0.203 3.757 3.960 0.000 0.000 0.215 174 G C 1.563 176.277 174.900 -0.311 0.000 1.165 174 G CA 0.429 45.443 45.100 -0.143 0.000 0.784 174 G HN 0.228 nan 8.290 nan 0.000 0.535 175 L N 1.491 122.294 121.223 -0.699 0.000 2.093 175 L HA 0.205 4.545 4.340 0.000 0.000 0.208 175 L C 2.965 179.660 176.870 -0.291 0.000 1.085 175 L CA 1.906 56.190 54.840 -0.927 0.000 0.755 175 L CB -0.736 40.829 42.059 -0.823 0.000 0.904 175 L HN 0.230 nan 8.230 nan 0.000 0.435 176 A N -0.972 121.744 122.820 -0.173 0.000 1.898 176 A HA -0.167 4.153 4.320 0.000 0.000 0.216 176 A C 2.061 179.807 177.584 0.270 0.000 1.181 176 A CA 1.679 53.751 52.037 0.058 0.000 0.620 176 A CB -0.818 18.248 19.000 0.110 0.000 0.819 176 A HN 0.422 nan 8.150 nan 0.000 0.442 177 F N 0.723 120.698 119.950 0.043 0.000 2.128 177 F HA -0.049 4.478 4.527 0.000 0.000 0.295 177 F C 2.852 178.707 175.800 0.092 0.000 1.100 177 F CA 0.877 58.919 58.000 0.069 0.000 1.260 177 F CB -1.264 37.786 39.000 0.084 0.000 1.009 177 F HN 0.161 nan 8.300 nan 0.000 0.476 178 S N -1.417 114.478 115.700 0.324 0.000 2.348 178 S HA -0.167 4.303 4.470 0.000 0.000 0.221 178 S C 1.144 175.920 174.600 0.293 0.000 1.033 178 S CA 1.056 59.455 58.200 0.331 0.000 1.010 178 S CB -0.625 62.885 63.200 0.516 0.000 0.891 178 S HN 0.438 nan 8.310 nan 0.000 0.442 179 H N 0.602 119.744 119.070 0.120 0.000 2.638 179 H HA 0.242 4.798 4.556 0.000 0.000 0.293 179 H C 1.662 177.053 175.328 0.105 0.000 1.316 179 H CA -0.160 55.996 56.048 0.180 0.000 1.099 179 H CB -0.225 29.674 29.762 0.229 0.000 1.515 179 H HN 0.424 nan 8.280 nan 0.000 0.505 180 G N 0.768 109.660 108.800 0.155 0.000 2.475 180 G HA2 -0.302 3.658 3.960 0.000 0.000 0.220 180 G HA3 -0.302 3.658 3.960 0.000 0.000 0.220 180 G C 1.679 176.559 174.900 -0.033 0.000 1.125 180 G CA 1.370 46.515 45.100 0.075 0.000 0.755 180 G HN 0.424 nan 8.290 nan 0.000 0.565 181 T N -2.650 111.810 114.554 -0.157 0.000 3.129 181 T HA 0.310 4.660 4.350 0.000 0.000 0.251 181 T C 1.447 175.860 174.700 -0.478 0.000 1.117 181 T CA 0.137 62.036 62.100 -0.336 0.000 1.034 181 T CB -0.102 68.485 68.868 -0.469 0.000 0.968 181 T HN 0.167 nan 8.240 nan 0.000 0.526 182 F N 1.246 121.078 119.950 -0.197 0.000 2.640 182 F HA 0.402 4.929 4.527 0.000 0.000 0.285 182 F C 1.211 176.743 175.800 -0.447 0.000 1.031 182 F CA -0.644 57.115 58.000 -0.401 0.000 1.240 182 F CB 0.156 38.715 39.000 -0.735 0.000 1.011 182 F HN 0.009 nan 8.300 nan 0.000 0.656 183 S N -0.347 115.288 115.700 -0.109 0.000 2.687 183 S HA 0.709 5.179 4.470 0.000 0.000 0.283 183 S C -0.360 174.271 174.600 0.052 0.000 1.170 183 S CA -0.602 57.571 58.200 -0.045 0.000 1.008 183 S CB 1.682 64.896 63.200 0.023 0.000 1.026 183 S HN -0.007 nan 8.310 nan 0.000 0.541 184 S N 1.031 116.796 115.700 0.108 0.000 2.572 184 S HA 0.520 4.990 4.470 0.000 0.000 0.274 184 S C -1.972 172.870 174.600 0.403 0.000 1.150 184 S CA -0.591 57.741 58.200 0.220 0.000 0.944 184 S CB 1.152 64.466 63.200 0.190 0.000 1.071 184 S HN 0.640 nan 8.310 nan 0.000 0.479 185 Y N 2.341 122.805 120.300 0.273 0.000 2.317 185 Y HA 0.428 4.978 4.550 0.000 0.000 0.325 185 Y C -1.200 174.789 175.900 0.147 0.000 1.066 185 Y CA -1.024 57.255 58.100 0.299 0.000 1.203 185 Y CB 1.016 39.552 38.460 0.126 0.000 1.127 185 Y HN 0.607 nan 8.280 nan 0.000 0.451 186 E N 8.334 128.324 120.200 -0.351 0.000 2.873 186 E HA 0.230 4.580 4.350 0.000 0.000 0.232 186 E C -2.233 173.849 176.600 -0.863 0.000 1.123 186 E CA -1.786 54.194 56.400 -0.700 0.000 0.809 186 E CB 1.479 30.740 29.700 -0.732 0.000 1.366 186 E HN 0.435 nan 8.360 nan 0.000 0.400 187 P HA -0.230 nan 4.420 nan 0.000 0.217 187 P C 1.150 178.277 177.300 -0.289 0.000 1.151 187 P CA 1.187 64.002 63.100 -0.475 0.000 0.849 187 P CB 0.600 32.054 31.700 -0.409 0.000 0.787 188 E N -0.838 119.181 120.200 -0.301 0.000 2.409 188 E HA -0.057 4.293 4.350 0.000 0.000 0.198 188 E C 1.900 178.371 176.600 -0.216 0.000 1.024 188 E CA 0.444 56.723 56.400 -0.202 0.000 0.861 188 E CB -0.132 29.468 29.700 -0.167 0.000 0.788 188 E HN 0.294 nan 8.360 nan 0.000 0.521 189 L N -0.633 120.363 121.223 -0.378 0.000 2.467 189 L HA 0.162 4.502 4.340 0.000 0.000 0.213 189 L C -0.099 176.645 176.870 -0.211 0.000 1.053 189 L CA -0.059 54.570 54.840 -0.352 0.000 0.847 189 L CB 0.441 42.188 42.059 -0.521 0.000 1.075 189 L HN 0.011 nan 8.230 nan 0.000 0.479 190 F N -4.340 115.615 119.950 0.008 0.000 2.615 190 F HA 0.496 5.023 4.527 0.000 0.000 0.312 190 F C -2.707 173.152 175.800 0.098 0.000 1.119 190 F CA -2.703 55.334 58.000 0.062 0.000 0.979 190 F CB -0.049 38.993 39.000 0.070 0.000 1.266 190 F HN -0.291 nan 8.300 nan 0.000 0.444 191 P HA 0.078 nan 4.420 nan 0.000 0.217 191 P C 0.764 178.381 177.300 0.528 0.000 1.150 191 P CA 1.649 64.986 63.100 0.396 0.000 0.832 191 P CB 0.213 32.129 31.700 0.359 0.000 0.787 192 G N -0.627 108.430 108.800 0.429 0.000 2.528 192 G HA2 0.447 4.407 3.960 0.000 0.000 0.289 192 G HA3 0.447 4.407 3.960 0.000 0.000 0.289 192 G C -1.218 173.749 174.900 0.112 0.000 1.192 192 G CA -0.527 44.569 45.100 -0.007 0.000 0.921 192 G HN 0.209 nan 8.290 nan 0.000 0.512 193 L N 0.173 121.305 121.223 -0.152 0.000 2.289 193 L HA 0.636 4.976 4.340 0.000 0.000 0.285 193 L C -0.737 176.012 176.870 -0.201 0.000 1.049 193 L CA -0.799 53.999 54.840 -0.071 0.000 0.804 193 L CB 1.006 42.936 42.059 -0.214 0.000 1.195 193 L HN 0.324 nan 8.230 nan 0.000 0.428 194 I N 5.407 125.850 120.570 -0.211 0.000 2.321 194 I HA 0.227 4.397 4.170 0.000 0.000 0.291 194 I C -1.075 175.022 176.117 -0.033 0.000 0.998 194 I CA -0.131 61.050 61.300 -0.199 0.000 1.227 194 I CB 1.083 38.891 38.000 -0.319 0.000 1.368 194 I HN 0.472 nan 8.210 nan 0.000 0.466 195 Y N 6.544 126.779 120.300 -0.109 0.000 2.328 195 Y HA 0.482 5.032 4.550 0.000 0.000 0.333 195 Y C -0.071 175.823 175.900 -0.010 0.000 0.958 195 Y CA -0.897 57.178 58.100 -0.042 0.000 1.167 195 Y CB 1.037 39.440 38.460 -0.095 0.000 1.151 195 Y HN 0.481 nan 8.280 nan 0.000 0.470 196 R N 7.423 127.954 120.500 0.052 0.000 2.233 196 R HA 0.399 4.739 4.340 0.000 0.000 0.334 196 R C -0.984 175.432 176.300 0.194 0.000 1.037 196 R CA -0.317 55.853 56.100 0.117 0.000 0.920 196 R CB 0.281 30.623 30.300 0.071 0.000 1.137 196 R HN 0.784 nan 8.270 nan 0.000 0.492 197 M N 4.035 123.754 119.600 0.199 0.000 2.200 197 M HA 0.019 4.499 4.480 0.000 0.000 0.355 197 M C 1.063 177.446 176.300 0.138 0.000 1.283 197 M CA 0.010 55.397 55.300 0.146 0.000 1.124 197 M CB 1.898 34.558 32.600 0.100 0.000 1.625 197 M HN 0.468 nan 8.290 nan 0.000 0.463 198 V N 4.351 124.370 119.914 0.175 0.000 3.235 198 V HA 0.035 4.155 4.120 0.000 0.000 0.259 198 V C 0.194 176.346 176.094 0.096 0.000 1.133 198 V CA 1.213 63.602 62.300 0.148 0.000 1.128 198 V CB -0.252 31.689 31.823 0.195 0.000 0.757 198 V HN 0.887 nan 8.190 nan 0.000 0.469 199 K N 1.652 122.100 120.400 0.081 0.000 2.707 199 K HA 0.450 4.770 4.320 0.000 0.000 0.283 199 K C -3.160 173.465 176.600 0.043 0.000 1.105 199 K CA -1.213 55.108 56.287 0.057 0.000 1.018 199 K CB 1.115 33.650 32.500 0.059 0.000 1.315 199 K HN 0.056 nan 8.250 nan 0.000 0.495 200 P HA 0.122 nan 4.420 nan 0.000 0.274 200 P C -0.918 176.406 177.300 0.041 0.000 1.231 200 P CA -0.504 62.617 63.100 0.036 0.000 0.790 200 P CB 0.861 32.579 31.700 0.030 0.000 0.951 201 K N 2.229 122.651 120.400 0.038 0.000 2.021 201 K HA 0.226 4.546 4.320 0.000 0.000 0.238 201 K C 0.180 176.799 176.600 0.031 0.000 1.149 201 K CA 0.245 56.556 56.287 0.040 0.000 1.105 201 K CB -0.492 32.025 32.500 0.030 0.000 1.246 201 K HN 0.377 nan 8.250 nan 0.000 0.307 202 I N 1.775 122.368 120.570 0.039 0.000 2.740 202 I HA 0.309 4.479 4.170 0.000 0.000 0.303 202 I C -0.359 175.784 176.117 0.042 0.000 1.044 202 I CA -1.131 60.184 61.300 0.026 0.000 1.064 202 I CB 2.276 40.286 38.000 0.016 0.000 1.249 202 I HN -0.003 nan 8.210 nan 0.000 0.433 203 V N 6.066 125.994 119.914 0.023 0.000 2.378 203 V HA 0.374 4.494 4.120 0.000 0.000 0.288 203 V C -0.289 175.806 176.094 0.002 0.000 1.016 203 V CA -0.509 61.806 62.300 0.026 0.000 0.840 203 V CB 1.764 33.587 31.823 0.001 0.000 0.994 203 V HN 0.373 nan 8.190 nan 0.000 0.431 204 L N 6.100 127.332 121.223 0.016 0.000 2.325 204 L HA 0.566 4.906 4.340 0.000 0.000 0.279 204 L C -0.279 176.532 176.870 -0.098 0.000 1.054 204 L CA -0.068 54.747 54.840 -0.043 0.000 0.804 204 L CB 1.293 43.303 42.059 -0.082 0.000 1.200 204 L HN 0.394 nan 8.230 nan 0.000 0.436 205 L N 4.612 125.739 121.223 -0.161 0.000 2.298 205 L HA 0.553 4.893 4.340 0.000 0.000 0.284 205 L C -0.735 175.837 176.870 -0.497 0.000 1.013 205 L CA -0.298 54.335 54.840 -0.344 0.000 0.824 205 L CB 1.261 43.157 42.059 -0.271 0.000 1.221 205 L HN 0.495 nan 8.230 nan 0.000 0.418 206 I N 3.135 123.364 120.570 -0.568 0.000 2.389 206 I HA 0.373 4.543 4.170 0.000 0.000 0.288 206 I C -0.674 175.086 176.117 -0.595 0.000 0.999 206 I CA -0.391 60.633 61.300 -0.460 0.000 1.129 206 I CB 1.353 39.188 38.000 -0.275 0.000 1.288 206 I HN 0.307 nan 8.210 nan 0.000 0.444 207 F N 4.568 124.482 119.950 -0.059 0.000 2.397 207 F HA 0.231 4.758 4.527 0.000 0.000 0.331 207 F C 1.168 176.936 175.800 -0.053 0.000 1.090 207 F CA -0.505 57.474 58.000 -0.035 0.000 1.065 207 F CB 1.366 40.357 39.000 -0.016 0.000 1.184 207 F HN 0.158 nan 8.300 nan 0.000 0.499 208 V N 1.780 121.779 119.914 0.141 0.000 2.794 208 V HA -0.246 3.874 4.120 0.000 0.000 0.260 208 V C 1.924 178.058 176.094 0.068 0.000 1.103 208 V CA 2.559 64.900 62.300 0.068 0.000 1.125 208 V CB -0.563 31.313 31.823 0.088 0.000 0.702 208 V HN 0.904 nan 8.190 nan 0.000 0.494 209 S N -1.201 114.553 115.700 0.090 0.000 2.478 209 S HA 0.283 4.753 4.470 0.000 0.000 0.222 209 S C 1.629 176.227 174.600 -0.004 0.000 1.008 209 S CA 1.106 59.333 58.200 0.045 0.000 0.928 209 S CB 0.750 63.970 63.200 0.032 0.000 0.781 209 S HN 1.430 nan 8.310 nan 0.000 0.518 210 G N 0.611 109.400 108.800 -0.019 0.000 2.296 210 G HA2 -0.159 3.801 3.960 0.000 0.000 0.188 210 G HA3 -0.159 3.801 3.960 0.000 0.000 0.188 210 G C -0.148 174.712 174.900 -0.066 0.000 1.000 210 G CA -0.314 44.701 45.100 -0.142 0.000 0.672 210 G HN 0.553 nan 8.290 nan 0.000 0.483 211 K N 0.897 121.324 120.400 0.045 0.000 2.436 211 K HA 0.509 4.829 4.320 0.000 0.000 0.275 211 K C 0.092 176.792 176.600 0.167 0.000 0.999 211 K CA 0.326 56.672 56.287 0.098 0.000 0.980 211 K CB 0.765 33.334 32.500 0.115 0.000 0.919 211 K HN 0.188 nan 8.250 nan 0.000 0.484 212 I N 2.038 122.656 120.570 0.080 0.000 2.769 212 I HA 0.329 4.499 4.170 0.000 0.000 0.298 212 I C -0.697 175.436 176.117 0.026 0.000 1.128 212 I CA -0.942 60.375 61.300 0.029 0.000 1.031 212 I CB 1.865 39.849 38.000 -0.026 0.000 1.235 212 I HN 0.239 nan 8.210 nan 0.000 0.423 213 V N 5.961 125.887 119.914 0.020 0.000 2.525 213 V HA 0.441 4.561 4.120 0.000 0.000 0.299 213 V C -0.592 175.483 176.094 -0.031 0.000 1.034 213 V CA -0.503 61.806 62.300 0.014 0.000 0.863 213 V CB 2.193 34.075 31.823 0.098 0.000 0.999 213 V HN 0.425 nan 8.190 nan 0.000 0.423 214 L N 5.142 126.333 121.223 -0.053 0.000 2.294 214 L HA 0.694 5.034 4.340 0.000 0.000 0.283 214 L C 0.468 177.310 176.870 -0.046 0.000 1.015 214 L CA -0.090 54.718 54.840 -0.053 0.000 0.831 214 L CB 1.649 43.666 42.059 -0.071 0.000 1.217 214 L HN 0.779 nan 8.230 nan 0.000 0.420 215 T N -1.396 113.140 114.554 -0.030 0.000 2.855 215 T HA 0.750 5.100 4.350 0.000 0.000 0.281 215 T C 0.837 175.526 174.700 -0.019 0.000 1.007 215 T CA -0.084 62.002 62.100 -0.024 0.000 1.009 215 T CB 1.923 70.782 68.868 -0.015 0.000 0.983 215 T HN 0.868 nan 8.240 nan 0.000 0.455 216 G N 0.956 109.745 108.800 -0.020 0.000 2.218 216 G HA2 0.050 4.011 3.960 0.000 0.000 0.216 216 G HA3 0.050 4.011 3.960 0.000 0.000 0.216 216 G C 0.401 175.291 174.900 -0.016 0.000 0.994 216 G CA -0.184 44.907 45.100 -0.015 0.000 0.637 216 G HN 1.515 nan 8.290 nan 0.000 0.505 217 A N 0.409 123.215 122.820 -0.024 0.000 2.545 217 A HA 0.558 4.878 4.320 0.000 0.000 0.253 217 A C 1.181 178.753 177.584 -0.020 0.000 1.074 217 A CA 1.428 53.451 52.037 -0.023 0.000 0.760 217 A CB 0.159 19.134 19.000 -0.042 0.000 1.005 217 A HN 0.442 nan 8.150 nan 0.000 0.506 218 K N 0.411 120.804 120.400 -0.012 0.000 2.418 218 K HA -0.005 4.315 4.320 0.000 0.000 0.195 218 K C 0.493 177.091 176.600 -0.003 0.000 1.035 218 K CA 1.112 57.391 56.287 -0.014 0.000 1.003 218 K CB 0.074 32.566 32.500 -0.013 0.000 0.793 218 K HN 0.923 nan 8.250 nan 0.000 0.494 219 Q N -1.394 118.409 119.800 0.006 0.000 2.352 219 Q HA 0.218 4.558 4.340 0.000 0.000 0.270 219 Q C -0.151 175.861 176.000 0.020 0.000 1.006 219 Q CA -0.794 55.023 55.803 0.024 0.000 0.880 219 Q CB 1.125 29.885 28.738 0.038 0.000 1.392 219 Q HN -0.102 nan 8.270 nan 0.000 0.401 220 R N 1.773 122.291 120.500 0.030 0.000 2.208 220 R HA -0.321 4.019 4.340 0.000 0.000 0.262 220 R C 1.268 177.606 176.300 0.063 0.000 1.166 220 R CA 2.925 59.039 56.100 0.024 0.000 0.987 220 R CB -0.104 30.252 30.300 0.093 0.000 0.887 220 R HN 0.889 nan 8.270 nan 0.000 0.459 221 E N 0.057 120.324 120.200 0.111 0.000 2.204 221 E HA -0.183 4.167 4.350 0.000 0.000 0.194 221 E C 1.498 178.166 176.600 0.113 0.000 0.989 221 E CA 1.589 58.082 56.400 0.155 0.000 0.824 221 E CB -0.181 29.585 29.700 0.111 0.000 0.756 221 E HN 0.594 nan 8.360 nan 0.000 0.477 222 E N 0.541 120.771 120.200 0.049 0.000 2.152 222 E HA -0.106 4.244 4.350 0.000 0.000 0.192 222 E C 1.939 178.540 176.600 0.002 0.000 0.983 222 E CA 0.602 57.020 56.400 0.030 0.000 0.818 222 E CB -0.006 29.702 29.700 0.014 0.000 0.758 222 E HN 0.319 nan 8.360 nan 0.000 0.467 223 I N 0.386 120.909 120.570 -0.079 0.000 2.252 223 I HA -0.219 3.951 4.170 0.000 0.000 0.245 223 I C 2.010 178.058 176.117 -0.115 0.000 1.102 223 I CA 1.473 62.670 61.300 -0.172 0.000 1.385 223 I CB -0.944 36.834 38.000 -0.369 0.000 1.064 223 I HN 0.119 nan 8.210 nan 0.000 0.414 224 Y N 0.809 121.141 120.300 0.053 0.000 2.220 224 Y HA -0.194 4.357 4.550 0.000 0.000 0.291 224 Y C 2.778 178.742 175.900 0.107 0.000 1.129 224 Y CA 1.085 59.237 58.100 0.087 0.000 1.161 224 Y CB -0.782 37.712 38.460 0.057 0.000 0.997 224 Y HN 0.171 nan 8.280 nan 0.000 0.522 225 Q N 0.273 120.202 119.800 0.214 0.000 2.172 225 Q HA -0.012 4.328 4.340 0.000 0.000 0.200 225 Q C 2.278 178.340 176.000 0.103 0.000 0.964 225 Q CA 1.343 57.227 55.803 0.135 0.000 0.855 225 Q CB -0.461 28.335 28.738 0.096 0.000 0.918 225 Q HN 0.377 nan 8.270 nan 0.000 0.444 226 A N -0.507 122.370 122.820 0.095 0.000 1.930 226 A HA -0.135 4.185 4.320 0.000 0.000 0.217 226 A C 1.888 179.536 177.584 0.106 0.000 1.175 226 A CA 1.274 53.349 52.037 0.063 0.000 0.627 226 A CB -0.861 18.162 19.000 0.037 0.000 0.815 226 A HN 0.495 nan 8.150 nan 0.000 0.443 227 F N 0.915 120.866 119.950 0.002 0.000 2.234 227 F HA -0.060 4.467 4.527 0.000 0.000 0.299 227 F C 2.132 177.971 175.800 0.066 0.000 1.087 227 F CA 1.555 59.569 58.000 0.022 0.000 1.340 227 F CB -0.070 38.958 39.000 0.046 0.000 1.031 227 F HN 0.215 nan 8.300 nan 0.000 0.500 228 E N 0.332 120.542 120.200 0.016 0.000 2.110 228 E HA -0.154 4.196 4.350 0.000 0.000 0.193 228 E C 2.412 178.976 176.600 -0.060 0.000 0.988 228 E CA 1.135 57.499 56.400 -0.060 0.000 0.804 228 E CB -0.681 29.030 29.700 0.018 0.000 0.745 228 E HN 0.447 nan 8.360 nan 0.000 0.458 229 A N 0.693 123.489 122.820 -0.040 0.000 1.897 229 A HA -0.117 4.203 4.320 0.000 0.000 0.215 229 A C 2.188 179.709 177.584 -0.105 0.000 1.181 229 A CA 0.973 52.979 52.037 -0.051 0.000 0.620 229 A CB -0.308 18.668 19.000 -0.041 0.000 0.821 229 A HN 0.189 nan 8.150 nan 0.000 0.443 230 I N -2.154 118.320 120.570 -0.159 0.000 2.584 230 I HA -0.022 4.148 4.170 0.000 0.000 0.255 230 I C 2.057 178.052 176.117 -0.203 0.000 1.145 230 I CA 0.500 61.658 61.300 -0.237 0.000 1.462 230 I CB -0.473 37.357 38.000 -0.284 0.000 1.102 230 I HN 0.479 nan 8.210 nan 0.000 0.433 231 Y N 3.618 123.687 120.300 -0.384 0.000 2.014 231 Y HA -0.214 4.336 4.550 0.000 0.000 0.272 231 Y C -0.734 175.082 175.900 -0.140 0.000 1.164 231 Y CA 2.384 60.255 58.100 -0.382 0.000 1.114 231 Y CB -2.062 35.966 38.460 -0.720 0.000 0.961 231 Y HN 0.196 nan 8.280 nan 0.000 0.489 232 P HA -0.142 nan 4.420 nan 0.000 0.223 232 P C 1.592 178.776 177.300 -0.193 0.000 1.144 232 P CA 1.729 64.658 63.100 -0.286 0.000 0.783 232 P CB -0.060 31.593 31.700 -0.078 0.000 0.771 233 V N 0.110 119.946 119.914 -0.130 0.000 2.331 233 V HA -0.143 3.977 4.120 0.000 0.000 0.242 233 V C 2.799 178.935 176.094 0.071 0.000 1.034 233 V CA 1.186 63.492 62.300 0.010 0.000 1.027 233 V CB -1.098 30.689 31.823 -0.061 0.000 0.667 233 V HN -0.012 nan 8.190 nan 0.000 0.457 234 L N 0.398 121.598 121.223 -0.040 0.000 2.042 234 L HA -0.183 4.157 4.340 0.000 0.000 0.210 234 L C 2.671 179.628 176.870 0.146 0.000 1.076 234 L CA 1.986 56.877 54.840 0.085 0.000 0.749 234 L CB -0.753 41.343 42.059 0.062 0.000 0.893 234 L HN 0.431 nan 8.230 nan 0.000 0.432 235 S N -0.508 115.110 115.700 -0.136 0.000 2.442 235 S HA -0.182 4.288 4.470 0.000 0.000 0.236 235 S C 1.731 176.148 174.600 -0.305 0.000 1.007 235 S CA 1.249 59.226 58.200 -0.372 0.000 0.965 235 S CB -0.057 62.781 63.200 -0.603 0.000 0.773 235 S HN 0.328 nan 8.310 nan 0.000 0.504 236 E N -0.543 119.535 120.200 -0.202 0.000 2.474 236 E HA 0.285 4.635 4.350 0.000 0.000 0.194 236 E C 0.032 176.390 176.600 -0.404 0.000 1.041 236 E CA 0.244 56.478 56.400 -0.276 0.000 0.874 236 E CB 0.046 29.587 29.700 -0.266 0.000 0.914 236 E HN 0.589 nan 8.360 nan 0.000 0.498 237 F N 0.389 120.294 119.950 -0.075 0.000 2.735 237 F HA 0.244 4.771 4.527 0.000 0.000 0.304 237 F C 0.392 176.190 175.800 -0.004 0.000 1.119 237 F CA -0.514 57.464 58.000 -0.037 0.000 1.280 237 F CB 0.261 39.236 39.000 -0.042 0.000 0.994 237 F HN -0.168 nan 8.300 nan 0.000 0.520 238 R N -0.016 120.526 120.500 0.069 0.000 2.560 238 R HA 0.410 4.750 4.340 0.000 0.000 0.270 238 R C -0.181 176.149 176.300 0.051 0.000 1.074 238 R CA -0.751 55.412 56.100 0.105 0.000 1.140 238 R CB 0.784 31.040 30.300 -0.074 0.000 1.073 238 R HN 0.020 nan 8.270 nan 0.000 0.527 239 K N 1.975 122.425 120.400 0.083 0.000 2.295 239 K HA 0.139 4.459 4.320 0.000 0.000 0.270 239 K C -0.229 176.382 176.600 0.017 0.000 1.011 239 K CA 0.277 56.595 56.287 0.051 0.000 0.953 239 K CB 0.459 32.998 32.500 0.064 0.000 0.956 239 K HN 0.594 nan 8.250 nan 0.000 0.477 240 M N 0.000 119.605 119.600 0.008 0.000 2.572 240 M HA 0.000 4.480 4.480 0.000 0.000 0.227 240 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 240 M CB 0.000 32.600 32.600 0.000 0.000 1.302 240 M HN 0.000 nan 8.290 nan 0.000 0.411