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 3fwr_1_B DATA FIRST_RESID 64 DATA SEQUENCE GKTGTQLLAD KLKKLQVKDF QSIPVVIHEN VSVYDAICTM FLEDVGTLFV DATA SEQUENCE VDRDAVLVGV LSRKDLLRAS IGQQELTSVP VHIIMTRMPN ITVCRREDYV DATA SEQUENCE MDIAKHLIEK QIDALPVIKD TDKGFEVIGR VTKTNMTKIL VSLSEN 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 64 G HA2 0.000 nan 3.960 nan 0.000 0.244 64 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 64 G C 0.000 174.890 174.900 -0.016 0.000 0.946 64 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 65 K N -0.885 119.507 120.400 -0.014 0.000 2.167 65 K HA 0.065 4.385 4.320 0.000 0.000 0.203 65 K C 1.491 178.084 176.600 -0.012 0.000 1.052 65 K CA 1.507 57.787 56.287 -0.012 0.000 0.956 65 K CB 0.009 32.502 32.500 -0.011 0.000 0.735 65 K HN 0.668 nan 8.250 nan 0.000 0.451 66 T N -3.291 111.255 114.554 -0.014 0.000 2.952 66 T HA 0.363 4.714 4.350 0.000 0.000 0.286 66 T C 1.393 176.084 174.700 -0.014 0.000 1.024 66 T CA -0.501 61.591 62.100 -0.013 0.000 1.029 66 T CB 1.834 70.694 68.868 -0.013 0.000 1.094 66 T HN 0.100 nan 8.240 nan 0.000 0.515 67 G N 0.944 109.736 108.800 -0.012 0.000 2.513 67 G HA2 -0.296 3.664 3.960 0.000 0.000 0.219 67 G HA3 -0.296 3.664 3.960 0.000 0.000 0.219 67 G C 1.617 176.508 174.900 -0.016 0.000 1.160 67 G CA 1.784 46.876 45.100 -0.013 0.000 0.767 67 G HN 1.097 nan 8.290 nan 0.000 0.571 68 T N -1.994 112.550 114.554 -0.017 0.000 2.951 68 T HA -0.030 4.320 4.350 0.000 0.000 0.268 68 T C 2.233 176.918 174.700 -0.025 0.000 1.073 68 T CA 1.601 63.689 62.100 -0.021 0.000 1.134 68 T CB -0.220 68.636 68.868 -0.020 0.000 0.884 68 T HN 0.403 nan 8.240 nan 0.000 0.479 69 Q N 0.412 120.198 119.800 -0.024 0.000 2.079 69 Q HA 0.095 4.435 4.340 0.000 0.000 0.200 69 Q C 2.418 178.400 176.000 -0.030 0.000 0.974 69 Q CA 1.320 57.106 55.803 -0.028 0.000 0.840 69 Q CB -0.330 28.394 28.738 -0.024 0.000 0.898 69 Q HN 0.537 nan 8.270 nan 0.000 0.430 70 L N 0.200 121.408 121.223 -0.024 0.000 2.017 70 L HA -0.213 4.128 4.340 0.000 0.000 0.208 70 L C 2.436 179.290 176.870 -0.027 0.000 1.073 70 L CA 0.605 55.431 54.840 -0.023 0.000 0.745 70 L CB -0.641 41.408 42.059 -0.016 0.000 0.894 70 L HN 0.316 nan 8.230 nan 0.000 0.432 71 L N 0.768 121.975 121.223 -0.026 0.000 2.021 71 L HA -0.236 4.104 4.340 0.000 0.000 0.215 71 L C 2.635 179.480 176.870 -0.042 0.000 1.074 71 L CA 2.226 57.048 54.840 -0.030 0.000 0.760 71 L CB -0.855 41.187 42.059 -0.028 0.000 0.889 71 L HN 0.164 nan 8.230 nan 0.000 0.433 72 A N -1.039 121.755 122.820 -0.044 0.000 1.940 72 A HA -0.235 4.085 4.320 0.000 0.000 0.219 72 A C 2.028 179.571 177.584 -0.069 0.000 1.176 72 A CA 1.920 53.923 52.037 -0.056 0.000 0.631 72 A CB -0.896 18.073 19.000 -0.052 0.000 0.814 72 A HN 0.576 nan 8.150 nan 0.000 0.446 73 D N -0.590 119.774 120.400 -0.059 0.000 2.144 73 D HA -0.071 4.569 4.640 0.000 0.000 0.200 73 D C 1.966 178.224 176.300 -0.071 0.000 0.978 73 D CA 1.255 55.214 54.000 -0.067 0.000 0.833 73 D CB -0.087 40.684 40.800 -0.048 0.000 0.961 73 D HN 0.307 nan 8.370 nan 0.000 0.470 74 K N 0.142 120.511 120.400 -0.051 0.000 2.031 74 K HA 0.091 4.411 4.320 0.000 0.000 0.205 74 K C 2.178 178.743 176.600 -0.057 0.000 1.049 74 K CA 0.218 56.483 56.287 -0.037 0.000 0.939 74 K CB -0.451 32.039 32.500 -0.016 0.000 0.717 74 K HN 0.077 nan 8.250 nan 0.000 0.438 75 L N 0.949 122.127 121.223 -0.075 0.000 2.064 75 L HA -0.319 4.021 4.340 0.000 0.000 0.216 75 L C 1.966 178.765 176.870 -0.119 0.000 1.077 75 L CA 1.598 56.376 54.840 -0.104 0.000 0.766 75 L CB -0.413 41.586 42.059 -0.100 0.000 0.890 75 L HN 0.210 nan 8.230 nan 0.000 0.435 76 K N -0.666 119.647 120.400 -0.145 0.000 2.439 76 K HA -0.080 4.240 4.320 0.000 0.000 0.197 76 K C 1.673 178.042 176.600 -0.385 0.000 1.041 76 K CA 0.486 56.628 56.287 -0.241 0.000 0.970 76 K CB 0.174 32.522 32.500 -0.254 0.000 0.773 76 K HN 0.107 nan 8.250 nan 0.000 0.479 77 K N 0.501 120.783 120.400 -0.197 0.000 2.353 77 K HA 0.170 4.491 4.320 0.000 0.000 0.195 77 K C 0.296 176.993 176.600 0.162 0.000 1.031 77 K CA 0.118 56.360 56.287 -0.076 0.000 1.079 77 K CB 0.370 32.862 32.500 -0.014 0.000 0.857 77 K HN 0.114 nan 8.250 nan 0.000 0.535 78 L N 2.323 123.617 121.223 0.118 0.000 2.367 78 L HA 0.111 4.451 4.340 0.000 0.000 0.275 78 L C 0.297 177.346 176.870 0.298 0.000 1.129 78 L CA 0.092 55.055 54.840 0.205 0.000 0.839 78 L CB 0.380 42.426 42.059 -0.021 0.000 1.133 78 L HN -0.047 nan 8.230 nan 0.000 0.453 79 Q N 1.500 121.496 119.800 0.328 0.000 2.266 79 Q HA 0.239 4.579 4.340 0.000 0.000 0.261 79 Q C 0.973 177.122 176.000 0.249 0.000 0.985 79 Q CA -0.788 55.151 55.803 0.227 0.000 0.873 79 Q CB 2.546 31.346 28.738 0.103 0.000 1.306 79 Q HN 0.444 nan 8.270 nan 0.000 0.447 80 V N 2.377 122.384 119.914 0.156 0.000 2.277 80 V HA -0.408 3.713 4.120 0.000 0.000 0.253 80 V C 2.104 178.259 176.094 0.101 0.000 1.067 80 V CA 2.599 64.983 62.300 0.140 0.000 1.047 80 V CB -0.944 30.912 31.823 0.055 0.000 0.649 80 V HN 0.866 nan 8.190 nan 0.000 0.447 81 K N 0.338 120.760 120.400 0.037 0.000 2.293 81 K HA -0.247 4.073 4.320 0.000 0.000 0.204 81 K C 1.177 177.731 176.600 -0.076 0.000 1.045 81 K CA 2.224 58.500 56.287 -0.018 0.000 0.933 81 K CB -0.386 32.096 32.500 -0.029 0.000 0.736 81 K HN 0.499 nan 8.250 nan 0.000 0.463 82 D N -0.582 119.744 120.400 -0.123 0.000 2.369 82 D HA 0.078 4.718 4.640 0.000 0.000 0.211 82 D C -0.259 175.491 176.300 -0.917 0.000 1.077 82 D CA 0.335 54.047 54.000 -0.481 0.000 0.842 82 D CB 0.323 40.778 40.800 -0.575 0.000 0.947 82 D HN 0.255 nan 8.370 nan 0.000 0.509 83 F N 1.228 121.187 119.950 0.014 0.000 2.605 83 F HA 0.169 4.696 4.527 0.000 0.000 0.391 83 F C 0.225 176.036 175.800 0.018 0.000 1.429 83 F CA -0.763 57.247 58.000 0.017 0.000 1.138 83 F CB 0.615 39.628 39.000 0.021 0.000 1.198 83 F HN -0.247 nan 8.300 nan 0.000 0.516 84 Q N -0.776 119.071 119.800 0.078 0.000 2.399 84 Q HA 0.840 5.180 4.340 0.000 0.000 0.276 84 Q C -0.843 175.186 176.000 0.048 0.000 1.098 84 Q CA -0.918 54.928 55.803 0.071 0.000 0.827 84 Q CB 2.446 31.212 28.738 0.046 0.000 1.386 84 Q HN 0.025 nan 8.270 nan 0.000 0.443 85 S N 0.808 116.544 115.700 0.060 0.000 2.664 85 S HA 0.470 4.940 4.470 0.000 0.000 0.304 85 S C -0.302 174.331 174.600 0.056 0.000 1.099 85 S CA -0.735 57.496 58.200 0.050 0.000 1.003 85 S CB 0.998 64.230 63.200 0.053 0.000 1.092 85 S HN 0.649 nan 8.310 nan 0.000 0.525 86 I N 3.924 124.521 120.570 0.044 0.000 2.872 86 I HA 0.144 4.315 4.170 0.000 0.000 0.291 86 I C -2.108 174.059 176.117 0.084 0.000 1.216 86 I CA -1.349 59.981 61.300 0.049 0.000 1.424 86 I CB 0.339 38.359 38.000 0.032 0.000 1.351 86 I HN 0.331 nan 8.210 nan 0.000 0.592 87 P HA 0.145 nan 4.420 nan 0.000 0.279 87 P C -1.332 176.045 177.300 0.128 0.000 1.239 87 P CA -0.125 63.082 63.100 0.178 0.000 0.789 87 P CB 0.960 32.761 31.700 0.168 0.000 0.933 88 V N 4.092 124.075 119.914 0.115 0.000 2.384 88 V HA 0.416 4.537 4.120 0.000 0.000 0.287 88 V C 0.235 176.359 176.094 0.049 0.000 1.020 88 V CA -0.612 61.710 62.300 0.037 0.000 0.850 88 V CB 1.920 33.721 31.823 -0.038 0.000 0.987 88 V HN 0.321 nan 8.190 nan 0.000 0.436 89 V N 6.456 126.414 119.914 0.073 0.000 2.733 89 V HA 0.596 4.716 4.120 0.000 0.000 0.306 89 V C -0.552 175.594 176.094 0.087 0.000 1.084 89 V CA -0.412 61.960 62.300 0.121 0.000 0.905 89 V CB 2.170 34.084 31.823 0.150 0.000 1.010 89 V HN 0.844 nan 8.190 nan 0.000 0.424 90 I N 1.053 121.678 120.570 0.092 0.000 2.892 90 I HA 0.624 4.795 4.170 0.000 0.000 0.306 90 I C -0.077 176.125 176.117 0.141 0.000 1.078 90 I CA -0.797 60.560 61.300 0.095 0.000 1.032 90 I CB 2.048 40.082 38.000 0.058 0.000 1.229 90 I HN 0.702 nan 8.210 nan 0.000 0.435 91 H N 2.881 121.980 119.070 0.048 0.000 2.679 91 H HA 0.085 4.641 4.556 0.000 0.000 0.369 91 H C 0.488 175.858 175.328 0.070 0.000 1.178 91 H CA 0.485 56.566 56.048 0.056 0.000 1.419 91 H CB 1.529 31.320 29.762 0.048 0.000 1.458 91 H HN 0.883 nan 8.280 nan 0.000 0.605 92 E N 1.983 121.883 120.200 -0.501 0.000 2.482 92 E HA -0.094 4.256 4.350 0.000 0.000 0.196 92 E C 0.115 176.648 176.600 -0.113 0.000 1.047 92 E CA 0.395 56.648 56.400 -0.245 0.000 0.869 92 E CB 0.193 29.789 29.700 -0.173 0.000 0.836 92 E HN 0.429 nan 8.360 nan 0.000 0.520 93 N N 0.853 119.410 118.700 -0.237 0.000 2.251 93 N HA 0.124 4.864 4.740 0.000 0.000 0.217 93 N C -0.786 174.787 175.510 0.106 0.000 1.124 93 N CA -0.036 53.055 53.050 0.068 0.000 0.843 93 N CB 1.110 39.709 38.487 0.185 0.000 1.024 93 N HN -0.012 nan 8.380 nan 0.000 0.501 94 V N 1.098 121.058 119.914 0.077 0.000 2.686 94 V HA 0.241 4.361 4.120 0.000 0.000 0.295 94 V C 0.779 176.891 176.094 0.031 0.000 1.057 94 V CA -0.745 61.599 62.300 0.074 0.000 1.012 94 V CB 1.507 33.377 31.823 0.078 0.000 1.006 94 V HN 0.246 nan 8.190 nan 0.000 0.477 95 S N 2.892 118.622 115.700 0.050 0.000 2.614 95 S HA 0.273 4.743 4.470 0.000 0.000 0.265 95 S C 1.086 175.710 174.600 0.040 0.000 1.303 95 S CA -0.615 57.613 58.200 0.046 0.000 1.000 95 S CB 1.315 64.575 63.200 0.100 0.000 0.935 95 S HN 0.353 nan 8.310 nan 0.000 0.551 96 V N 0.962 120.898 119.914 0.037 0.000 2.287 96 V HA -0.204 3.917 4.120 0.000 0.000 0.248 96 V C 2.049 178.186 176.094 0.072 0.000 1.053 96 V CA 2.399 64.722 62.300 0.038 0.000 1.027 96 V CB -1.389 30.454 31.823 0.033 0.000 0.646 96 V HN 0.937 nan 8.190 nan 0.000 0.447 97 Y N 1.574 121.873 120.300 -0.002 0.000 2.114 97 Y HA -0.291 4.259 4.550 0.001 0.000 0.282 97 Y C 2.318 178.225 175.900 0.012 0.000 1.165 97 Y CA 2.207 60.308 58.100 0.002 0.000 1.148 97 Y CB -0.457 37.998 38.460 -0.007 0.000 0.972 97 Y HN 0.339 nan 8.280 nan 0.000 0.504 98 D N 0.345 120.668 120.400 -0.128 0.000 2.117 98 D HA -0.176 4.464 4.640 0.000 0.000 0.197 98 D C 2.351 178.566 176.300 -0.142 0.000 0.987 98 D CA 1.517 55.401 54.000 -0.192 0.000 0.829 98 D CB -0.693 40.096 40.800 -0.017 0.000 0.961 98 D HN 0.514 nan 8.370 nan 0.000 0.460 99 A N 0.865 123.644 122.820 -0.067 0.000 1.883 99 A HA -0.177 4.143 4.320 0.000 0.000 0.217 99 A C 2.393 179.955 177.584 -0.037 0.000 1.186 99 A CA 1.108 53.121 52.037 -0.040 0.000 0.624 99 A CB -0.821 18.168 19.000 -0.019 0.000 0.822 99 A HN 0.214 nan 8.150 nan 0.000 0.444 100 I N -0.684 119.863 120.570 -0.039 0.000 2.226 100 I HA -0.332 3.838 4.170 0.000 0.000 0.245 100 I C 2.547 178.714 176.117 0.084 0.000 1.100 100 I CA 1.142 62.471 61.300 0.048 0.000 1.374 100 I CB -0.460 37.568 38.000 0.045 0.000 1.057 100 I HN 0.408 nan 8.210 nan 0.000 0.413 101 C N 0.267 119.481 119.300 -0.144 0.000 2.436 101 C HA -0.160 4.300 4.460 0.000 0.000 0.277 101 C C 3.009 177.995 174.990 -0.007 0.000 1.241 101 C CA 1.595 60.531 59.018 -0.137 0.000 1.721 101 C CB -1.166 26.371 27.740 -0.338 0.000 2.043 101 C HN 0.497 nan 8.230 nan 0.000 0.472 102 T N 1.191 115.721 114.554 -0.040 0.000 2.721 102 T HA -0.335 4.015 4.350 0.000 0.000 0.268 102 T C 1.711 176.412 174.700 0.001 0.000 1.038 102 T CA 2.191 64.282 62.100 -0.015 0.000 1.145 102 T CB -0.440 68.414 68.868 -0.024 0.000 0.858 102 T HN 0.637 nan 8.240 nan 0.000 0.459 103 M N -0.139 119.466 119.600 0.008 0.000 2.159 103 M HA -0.011 4.470 4.480 0.000 0.000 0.263 103 M C 1.535 177.777 176.300 -0.096 0.000 1.063 103 M CA 1.720 56.988 55.300 -0.055 0.000 1.110 103 M CB -0.243 32.318 32.600 -0.065 0.000 1.374 103 M HN 0.208 nan 8.290 nan 0.000 0.411 104 F N -0.821 119.090 119.950 -0.065 0.000 2.317 104 F HA 0.014 4.541 4.527 0.000 0.000 0.293 104 F C 1.894 177.668 175.800 -0.043 0.000 1.085 104 F CA 0.641 58.611 58.000 -0.050 0.000 1.390 104 F CB -0.277 38.692 39.000 -0.051 0.000 1.077 104 F HN 0.086 nan 8.300 nan 0.000 0.517 105 L N -0.011 121.292 121.223 0.133 0.000 2.042 105 L HA -0.182 4.158 4.340 0.000 0.000 0.210 105 L C 2.090 178.974 176.870 0.024 0.000 1.076 105 L CA 1.759 56.634 54.840 0.059 0.000 0.749 105 L CB -0.248 41.828 42.059 0.029 0.000 0.893 105 L HN -0.007 nan 8.230 nan 0.000 0.432 106 E N -1.017 119.183 120.200 0.000 0.000 2.415 106 E HA -0.058 4.292 4.350 0.000 0.000 0.197 106 E C 0.077 176.655 176.600 -0.036 0.000 1.007 106 E CA 0.581 56.970 56.400 -0.017 0.000 0.890 106 E CB 0.016 29.700 29.700 -0.027 0.000 0.891 106 E HN 0.458 nan 8.360 nan 0.000 0.496 107 D N 0.611 120.976 120.400 -0.058 0.000 2.828 107 D HA -0.149 4.492 4.640 0.000 0.000 0.241 107 D C -0.566 175.669 176.300 -0.108 0.000 1.142 107 D CA 0.657 54.599 54.000 -0.096 0.000 0.755 107 D CB -1.279 39.486 40.800 -0.057 0.000 1.014 107 D HN 0.043 nan 8.370 nan 0.000 0.420 108 V N -1.823 118.009 119.914 -0.137 0.000 3.155 108 V HA 1.005 5.125 4.120 0.000 0.000 0.313 108 V C 1.393 177.385 176.094 -0.170 0.000 1.162 108 V CA -0.048 62.171 62.300 -0.136 0.000 1.048 108 V CB 1.846 33.589 31.823 -0.134 0.000 1.092 108 V HN 0.232 nan 8.190 nan 0.000 0.447 109 G N -0.472 108.236 108.800 -0.153 0.000 3.192 109 G HA2 0.464 4.425 3.960 0.000 0.000 0.239 109 G HA3 0.464 4.425 3.960 0.000 0.000 0.239 109 G C 0.275 175.079 174.900 -0.160 0.000 1.084 109 G CA 0.502 45.514 45.100 -0.147 0.000 0.784 109 G HN 0.820 nan 8.290 nan 0.000 0.540 110 T N 1.051 115.469 114.554 -0.226 0.000 3.143 110 T HA 0.473 4.823 4.350 0.000 0.000 0.312 110 T C -0.727 173.647 174.700 -0.544 0.000 0.986 110 T CA -0.394 61.503 62.100 -0.339 0.000 1.024 110 T CB 1.892 70.540 68.868 -0.367 0.000 1.030 110 T HN -0.025 nan 8.240 nan 0.000 0.448 111 L N 3.130 124.099 121.223 -0.424 0.000 2.322 111 L HA 0.682 5.023 4.340 0.000 0.000 0.279 111 L C -0.811 175.811 176.870 -0.415 0.000 1.036 111 L CA -0.952 53.659 54.840 -0.382 0.000 0.807 111 L CB 0.896 42.861 42.059 -0.157 0.000 1.226 111 L HN 0.501 nan 8.230 nan 0.000 0.433 112 F N 1.227 121.188 119.950 0.018 0.000 2.450 112 F HA 0.503 5.030 4.527 0.000 0.000 0.332 112 F C 0.115 175.932 175.800 0.030 0.000 1.093 112 F CA -0.937 57.078 58.000 0.025 0.000 1.003 112 F CB 1.682 40.701 39.000 0.031 0.000 1.151 112 F HN -0.052 nan 8.300 nan 0.000 0.474 113 V N 4.081 124.127 119.914 0.221 0.000 2.384 113 V HA 0.639 4.760 4.120 0.000 0.000 0.287 113 V C -0.316 175.843 176.094 0.107 0.000 1.020 113 V CA -0.829 61.545 62.300 0.122 0.000 0.850 113 V CB 1.357 33.225 31.823 0.074 0.000 0.987 113 V HN 0.642 nan 8.190 nan 0.000 0.436 114 V N 1.209 121.186 119.914 0.104 0.000 2.919 114 V HA 0.831 4.951 4.120 0.000 0.000 0.316 114 V C -0.341 175.816 176.094 0.105 0.000 1.077 114 V CA -0.792 61.569 62.300 0.101 0.000 0.977 114 V CB 2.025 33.919 31.823 0.119 0.000 1.039 114 V HN 0.814 nan 8.190 nan 0.000 0.441 115 D N 1.433 121.890 120.400 0.094 0.000 2.539 115 D HA 0.269 4.909 4.640 0.000 0.000 0.276 115 D C 1.065 177.499 176.300 0.224 0.000 1.206 115 D CA -0.760 53.306 54.000 0.111 0.000 1.081 115 D CB 0.736 41.554 40.800 0.030 0.000 1.142 115 D HN 0.514 nan 8.370 nan 0.000 0.595 116 R N -0.937 119.693 120.500 0.216 0.000 2.200 116 R HA -0.096 4.245 4.340 0.000 0.000 0.234 116 R C 0.378 176.714 176.300 0.060 0.000 1.127 116 R CA 1.377 57.557 56.100 0.135 0.000 0.989 116 R CB -0.037 30.321 30.300 0.096 0.000 0.869 116 R HN 0.443 nan 8.270 nan 0.000 0.459 117 D N -0.936 119.497 120.400 0.055 0.000 2.339 117 D HA 0.101 4.741 4.640 0.000 0.000 0.217 117 D C 0.474 176.797 176.300 0.038 0.000 1.050 117 D CA 0.766 54.785 54.000 0.032 0.000 0.856 117 D CB 0.855 41.666 40.800 0.018 0.000 0.922 117 D HN 0.236 nan 8.370 nan 0.000 0.518 118 A N -0.025 122.831 122.820 0.060 0.000 2.945 118 A HA -0.184 4.137 4.320 0.000 0.000 0.251 118 A C 0.253 177.873 177.584 0.059 0.000 1.355 118 A CA 0.294 52.370 52.037 0.065 0.000 0.905 118 A CB -2.092 16.937 19.000 0.048 0.000 1.104 118 A HN 0.173 nan 8.150 nan 0.000 0.733 119 V N 0.925 120.868 119.914 0.050 0.000 2.394 119 V HA 0.492 4.613 4.120 0.000 0.000 0.282 119 V C 0.858 176.971 176.094 0.031 0.000 1.031 119 V CA -0.321 61.999 62.300 0.033 0.000 0.881 119 V CB 1.421 33.243 31.823 -0.001 0.000 0.982 119 V HN 0.740 nan 8.190 nan 0.000 0.451 120 L N 6.358 127.609 121.223 0.046 0.000 2.693 120 L HA -0.052 4.288 4.340 0.000 0.000 0.292 120 L C 0.957 177.832 176.870 0.009 0.000 1.243 120 L CA 1.362 56.231 54.840 0.049 0.000 0.903 120 L CB 0.836 42.945 42.059 0.083 0.000 1.160 120 L HN 0.658 nan 8.230 nan 0.000 0.496 121 V N 1.402 121.334 119.914 0.029 0.000 3.426 121 V HA 0.788 4.908 4.120 0.000 0.000 0.279 121 V C 0.537 176.650 176.094 0.033 0.000 1.544 121 V CA 0.470 62.774 62.300 0.007 0.000 1.017 121 V CB -0.047 31.770 31.823 -0.010 0.000 0.821 121 V HN 1.037 nan 8.190 nan 0.000 0.432 122 G N 0.087 108.931 108.800 0.072 0.000 2.451 122 G HA2 0.592 4.552 3.960 0.000 0.000 0.292 122 G HA3 0.592 4.552 3.960 0.000 0.000 0.292 122 G C -1.495 173.497 174.900 0.154 0.000 1.427 122 G CA 0.122 45.276 45.100 0.090 0.000 0.792 122 G HN 1.065 nan 8.290 nan 0.000 0.498 123 V N -2.145 117.855 119.914 0.144 0.000 3.046 123 V HA 0.933 5.053 4.120 0.000 0.000 0.316 123 V C -0.489 175.643 176.094 0.062 0.000 1.104 123 V CA -1.209 61.188 62.300 0.162 0.000 1.006 123 V CB 1.847 33.803 31.823 0.222 0.000 1.058 123 V HN 0.803 nan 8.190 nan 0.000 0.440 124 L N 2.389 123.613 121.223 0.001 0.000 2.470 124 L HA 0.672 5.013 4.340 0.000 0.000 0.268 124 L C 0.045 176.877 176.870 -0.064 0.000 0.964 124 L CA -0.237 54.587 54.840 -0.027 0.000 0.839 124 L CB 2.311 44.349 42.059 -0.035 0.000 1.276 124 L HN 1.064 nan 8.230 nan 0.000 0.403 125 S N 2.083 117.759 115.700 -0.040 0.000 2.722 125 S HA 0.503 4.974 4.470 0.000 0.000 0.292 125 S C 0.936 175.506 174.600 -0.050 0.000 1.135 125 S CA -0.745 57.423 58.200 -0.053 0.000 1.003 125 S CB 1.998 65.181 63.200 -0.028 0.000 1.067 125 S HN 0.661 nan 8.310 nan 0.000 0.546 126 R N 0.606 121.069 120.500 -0.062 0.000 2.103 126 R HA -0.058 4.282 4.340 0.000 0.000 0.242 126 R C 2.107 178.394 176.300 -0.022 0.000 1.142 126 R CA 1.757 57.823 56.100 -0.056 0.000 0.960 126 R CB -0.303 29.948 30.300 -0.081 0.000 0.858 126 R HN 0.644 nan 8.270 nan 0.000 0.439 127 K N 0.077 120.467 120.400 -0.017 0.000 2.155 127 K HA -0.097 4.223 4.320 0.000 0.000 0.203 127 K C 1.430 178.032 176.600 0.003 0.000 1.052 127 K CA 1.035 57.320 56.287 -0.003 0.000 0.948 127 K CB 0.028 32.527 32.500 -0.002 0.000 0.728 127 K HN 0.181 nan 8.250 nan 0.000 0.448 128 D N 1.262 121.661 120.400 -0.002 0.000 2.123 128 D HA -0.160 4.480 4.640 0.000 0.000 0.196 128 D C 1.910 178.214 176.300 0.006 0.000 0.992 128 D CA 1.159 55.160 54.000 0.002 0.000 0.833 128 D CB -0.102 40.697 40.800 -0.001 0.000 0.954 128 D HN 0.153 nan 8.370 nan 0.000 0.455 129 L N -0.048 121.179 121.223 0.007 0.000 2.179 129 L HA -0.058 4.282 4.340 0.000 0.000 0.208 129 L C 2.258 179.147 176.870 0.033 0.000 1.096 129 L CA 0.064 54.916 54.840 0.020 0.000 0.779 129 L CB -0.149 41.924 42.059 0.024 0.000 0.922 129 L HN 0.039 nan 8.230 nan 0.000 0.443 130 L N 0.326 121.567 121.223 0.030 0.000 2.005 130 L HA -0.180 4.160 4.340 0.000 0.000 0.207 130 L C 2.713 179.599 176.870 0.026 0.000 1.072 130 L CA 1.718 56.579 54.840 0.035 0.000 0.744 130 L CB -0.731 41.346 42.059 0.030 0.000 0.895 130 L HN 0.143 nan 8.230 nan 0.000 0.433 131 R N -0.552 119.959 120.500 0.018 0.000 2.113 131 R HA -0.254 4.086 4.340 0.000 0.000 0.244 131 R C 2.047 178.356 176.300 0.015 0.000 1.142 131 R CA 1.930 58.039 56.100 0.015 0.000 0.953 131 R CB -0.444 29.862 30.300 0.011 0.000 0.860 131 R HN 0.550 nan 8.270 nan 0.000 0.438 132 A N 0.349 123.179 122.820 0.016 0.000 1.855 132 A HA -0.155 4.166 4.320 0.000 0.000 0.215 132 A C 2.139 179.735 177.584 0.020 0.000 1.191 132 A CA 1.832 53.878 52.037 0.015 0.000 0.613 132 A CB -0.783 18.225 19.000 0.013 0.000 0.829 132 A HN 0.616 nan 8.150 nan 0.000 0.442 133 S N 0.212 115.930 115.700 0.030 0.000 2.500 133 S HA -0.080 4.390 4.470 0.000 0.000 0.239 133 S C 1.273 175.888 174.600 0.025 0.000 0.989 133 S CA 1.338 59.559 58.200 0.035 0.000 0.951 133 S CB -0.740 62.490 63.200 0.051 0.000 0.759 133 S HN 0.894 nan 8.310 nan 0.000 0.523 134 I N -1.598 118.985 120.570 0.021 0.000 4.081 134 I HA 0.538 4.708 4.170 0.000 0.000 0.333 134 I C 0.950 177.074 176.117 0.011 0.000 1.413 134 I CA -0.630 60.679 61.300 0.015 0.000 1.110 134 I CB -0.395 37.614 38.000 0.015 0.000 1.082 134 I HN 0.087 nan 8.210 nan 0.000 0.402 135 G N 1.210 110.016 108.800 0.010 0.000 2.460 135 G HA2 -0.053 3.907 3.960 0.000 0.000 0.230 135 G HA3 -0.053 3.907 3.960 0.000 0.000 0.230 135 G C 0.476 175.379 174.900 0.005 0.000 1.248 135 G CA -0.011 45.093 45.100 0.007 0.000 0.863 135 G HN 0.512 nan 8.290 nan 0.000 0.549 136 Q N 0.099 119.901 119.800 0.004 0.000 2.135 136 Q HA -0.106 4.234 4.340 0.000 0.000 0.204 136 Q C 1.271 177.272 176.000 0.001 0.000 0.981 136 Q CA 0.964 56.768 55.803 0.002 0.000 0.856 136 Q CB -0.009 28.730 28.738 0.002 0.000 0.902 136 Q HN 0.565 nan 8.270 nan 0.000 0.425 137 Q N 0.629 120.430 119.800 0.001 0.000 2.317 137 Q HA 0.090 4.430 4.340 0.000 0.000 0.229 137 Q C -0.190 175.809 176.000 -0.002 0.000 0.984 137 Q CA 0.021 55.824 55.803 -0.001 0.000 0.911 137 Q CB 0.655 29.393 28.738 -0.001 0.000 1.217 137 Q HN 0.056 nan 8.270 nan 0.000 0.501 138 E N 1.983 122.181 120.200 -0.004 0.000 2.105 138 E HA 0.103 4.453 4.350 0.000 0.000 0.285 138 E C -0.119 176.478 176.600 -0.005 0.000 1.055 138 E CA 0.005 56.401 56.400 -0.005 0.000 0.843 138 E CB 0.248 29.942 29.700 -0.010 0.000 1.067 138 E HN 0.503 nan 8.360 nan 0.000 0.398 139 L N 3.020 124.242 121.223 -0.000 0.000 2.817 139 L HA 0.059 4.399 4.340 0.000 0.000 0.248 139 L C 1.729 178.603 176.870 0.006 0.000 1.133 139 L CA 0.065 54.904 54.840 -0.002 0.000 0.935 139 L CB 0.372 42.430 42.059 -0.001 0.000 1.266 139 L HN 0.366 nan 8.230 nan 0.000 0.535 140 T N -0.084 114.481 114.554 0.018 0.000 2.821 140 T HA -0.138 4.212 4.350 0.000 0.000 0.267 140 T C 1.984 176.712 174.700 0.047 0.000 1.046 140 T CA 1.883 64.010 62.100 0.046 0.000 1.139 140 T CB -0.028 68.868 68.868 0.047 0.000 0.871 140 T HN 0.452 nan 8.240 nan 0.000 0.454 141 S N 1.349 117.057 115.700 0.012 0.000 2.527 141 S HA 0.097 4.568 4.470 0.000 0.000 0.222 141 S C 1.008 175.609 174.600 0.002 0.000 0.985 141 S CA -0.166 58.038 58.200 0.007 0.000 0.921 141 S CB -0.882 62.309 63.200 -0.015 0.000 0.772 141 S HN 0.449 nan 8.310 nan 0.000 0.529 142 V N -0.635 119.270 119.914 -0.015 0.000 2.953 142 V HA 0.563 4.683 4.120 0.000 0.000 0.304 142 V C -2.986 173.054 176.094 -0.089 0.000 1.073 142 V CA -2.656 59.612 62.300 -0.054 0.000 1.064 142 V CB 0.208 31.991 31.823 -0.068 0.000 1.047 142 V HN -0.002 nan 8.190 nan 0.000 0.478 143 P HA 0.157 nan 4.420 nan 0.000 0.268 143 P C 1.051 178.153 177.300 -0.329 0.000 1.204 143 P CA 0.262 63.205 63.100 -0.262 0.000 0.768 143 P CB 0.824 32.246 31.700 -0.463 0.000 0.842 144 V N 1.570 121.378 119.914 -0.176 0.000 2.546 144 V HA -0.303 3.818 4.120 0.000 0.000 0.254 144 V C 1.841 177.872 176.094 -0.106 0.000 1.076 144 V CA 2.284 64.518 62.300 -0.110 0.000 1.087 144 V CB -2.183 29.617 31.823 -0.038 0.000 0.674 144 V HN 0.669 nan 8.190 nan 0.000 0.470 145 H N -0.197 118.853 119.070 -0.033 0.000 2.491 145 H HA 0.017 4.574 4.556 0.000 0.000 0.290 145 H C 1.912 177.230 175.328 -0.017 0.000 1.050 145 H CA 1.687 57.715 56.048 -0.033 0.000 1.309 145 H CB -0.687 29.044 29.762 -0.053 0.000 1.392 145 H HN 0.373 nan 8.280 nan 0.000 0.554 146 I N 1.278 121.713 120.570 -0.225 0.000 2.286 146 I HA -0.167 4.003 4.170 0.000 0.000 0.248 146 I C 2.117 178.223 176.117 -0.019 0.000 1.115 146 I CA 1.318 62.578 61.300 -0.066 0.000 1.392 146 I CB -0.740 37.181 38.000 -0.131 0.000 1.065 146 I HN 0.625 nan 8.210 nan 0.000 0.418 147 I N -2.006 118.543 120.570 -0.035 0.000 4.154 147 I HA 0.200 4.371 4.170 0.000 0.000 0.334 147 I C 0.939 177.060 176.117 0.006 0.000 1.371 147 I CA -0.285 61.008 61.300 -0.011 0.000 1.110 147 I CB -0.029 37.960 38.000 -0.017 0.000 1.085 147 I HN -0.085 nan 8.210 nan 0.000 0.398 148 M N 0.764 120.374 119.600 0.018 0.000 2.242 148 M HA 0.384 4.864 4.480 0.000 0.000 0.344 148 M C -0.133 176.188 176.300 0.035 0.000 1.140 148 M CA 0.120 55.438 55.300 0.030 0.000 1.160 148 M CB 0.220 32.847 32.600 0.044 0.000 1.491 148 M HN -0.057 nan 8.290 nan 0.000 0.459 149 T N 4.353 118.930 114.554 0.037 0.000 2.765 149 T HA 0.172 4.522 4.350 0.000 0.000 0.284 149 T C 0.366 175.093 174.700 0.045 0.000 0.946 149 T CA 0.046 62.170 62.100 0.039 0.000 1.185 149 T CB -0.250 68.645 68.868 0.044 0.000 0.887 149 T HN 0.581 nan 8.240 nan 0.000 0.532 150 R N 2.577 123.098 120.500 0.034 0.000 2.553 150 R HA 0.464 4.804 4.340 0.000 0.000 0.263 150 R C 0.611 176.923 176.300 0.019 0.000 1.066 150 R CA -1.057 55.060 56.100 0.027 0.000 1.135 150 R CB 0.547 30.858 30.300 0.018 0.000 1.148 150 R HN 0.416 nan 8.270 nan 0.000 0.558 151 M N 2.181 121.782 119.600 0.002 0.000 2.198 151 M HA 0.134 4.614 4.480 0.000 0.000 0.315 151 M C -1.417 174.871 176.300 -0.019 0.000 1.134 151 M CA -1.699 53.591 55.300 -0.016 0.000 1.171 151 M CB 0.209 32.774 32.600 -0.059 0.000 1.413 151 M HN 0.379 nan 8.290 nan 0.000 0.467 152 P HA 0.164 nan 4.420 nan 0.000 0.258 152 P C -0.647 176.657 177.300 0.008 0.000 1.416 152 P CA 0.309 63.397 63.100 -0.020 0.000 0.927 152 P CB -0.419 31.264 31.700 -0.028 0.000 1.444 153 N N 0.446 119.153 118.700 0.012 0.000 2.714 153 N HA 0.248 4.988 4.740 0.000 0.000 0.298 153 N C -0.255 175.272 175.510 0.028 0.000 1.298 153 N CA -0.136 52.925 53.050 0.019 0.000 1.007 153 N CB -0.091 38.406 38.487 0.016 0.000 1.318 153 N HN 0.195 nan 8.380 nan 0.000 0.516 154 I N -0.053 120.540 120.570 0.038 0.000 2.404 154 I HA 0.212 4.382 4.170 0.000 0.000 0.293 154 I C 0.365 176.501 176.117 0.032 0.000 0.992 154 I CA -0.866 60.462 61.300 0.048 0.000 1.149 154 I CB 1.912 39.953 38.000 0.068 0.000 1.315 154 I HN 0.015 nan 8.210 nan 0.000 0.446 155 T N 6.421 120.975 114.554 0.000 0.000 2.767 155 T HA 0.634 4.984 4.350 0.000 0.000 0.288 155 T C -0.332 174.321 174.700 -0.078 0.000 0.963 155 T CA -0.507 61.555 62.100 -0.064 0.000 1.019 155 T CB 0.648 69.428 68.868 -0.147 0.000 0.923 155 T HN 0.444 nan 8.240 nan 0.000 0.468 156 V N 2.475 122.320 119.914 -0.115 0.000 3.204 156 V HA 0.965 5.086 4.120 0.000 0.000 0.316 156 V C 0.233 176.211 176.094 -0.194 0.000 1.160 156 V CA -0.826 61.371 62.300 -0.173 0.000 1.044 156 V CB 0.823 32.502 31.823 -0.239 0.000 1.136 156 V HN 1.337 nan 8.190 nan 0.000 0.455 157 C N 0.363 119.539 119.300 -0.207 0.000 3.323 157 C HA 0.888 5.348 4.460 0.000 0.000 0.324 157 C C -0.575 174.300 174.990 -0.191 0.000 1.428 157 C CA -0.842 58.075 59.018 -0.167 0.000 1.368 157 C CB 1.535 29.226 27.740 -0.081 0.000 1.731 157 C HN 1.193 nan 8.230 nan 0.000 0.455 158 R N -0.151 120.257 120.500 -0.153 0.000 2.892 158 R HA 0.545 4.885 4.340 0.000 0.000 0.265 158 R C 0.978 177.218 176.300 -0.100 0.000 1.025 158 R CA -0.841 55.170 56.100 -0.148 0.000 0.982 158 R CB 1.322 31.523 30.300 -0.164 0.000 1.185 158 R HN 0.733 nan 8.270 nan 0.000 0.484 159 R N 0.770 121.218 120.500 -0.087 0.000 2.139 159 R HA -0.187 4.154 4.340 0.000 0.000 0.243 159 R C 0.805 177.068 176.300 -0.063 0.000 1.145 159 R CA 1.673 57.737 56.100 -0.060 0.000 0.976 159 R CB 0.038 30.304 30.300 -0.055 0.000 0.866 159 R HN 0.509 nan 8.270 nan 0.000 0.449 160 E N -0.088 120.054 120.200 -0.096 0.000 2.452 160 E HA 0.029 4.379 4.350 0.000 0.000 0.197 160 E C -0.397 176.069 176.600 -0.224 0.000 1.022 160 E CA 0.044 56.363 56.400 -0.135 0.000 0.890 160 E CB 0.195 29.816 29.700 -0.132 0.000 0.918 160 E HN 0.171 nan 8.360 nan 0.000 0.496 161 D N 0.461 120.757 120.400 -0.173 0.000 2.478 161 D HA -0.098 4.542 4.640 0.000 0.000 0.234 161 D C -0.442 175.788 176.300 -0.118 0.000 1.154 161 D CA 0.490 54.391 54.000 -0.165 0.000 0.874 161 D CB 0.249 41.011 40.800 -0.064 0.000 1.198 161 D HN 0.013 nan 8.370 nan 0.000 0.455 162 Y N 0.829 121.141 120.300 0.021 0.000 2.335 162 Y HA 0.032 4.582 4.550 0.000 0.000 0.331 162 Y C 1.703 177.613 175.900 0.016 0.000 1.094 162 Y CA -0.678 57.434 58.100 0.019 0.000 1.253 162 Y CB 0.585 39.048 38.460 0.006 0.000 1.203 162 Y HN 0.101 nan 8.280 nan 0.000 0.508 163 V N 2.546 122.573 119.914 0.188 0.000 2.282 163 V HA -0.371 3.749 4.120 0.000 0.000 0.249 163 V C 2.083 178.202 176.094 0.042 0.000 1.057 163 V CA 1.802 64.151 62.300 0.082 0.000 1.032 163 V CB -0.485 31.333 31.823 -0.009 0.000 0.645 163 V HN 0.763 nan 8.190 nan 0.000 0.447 164 M N -0.475 119.137 119.600 0.020 0.000 2.296 164 M HA -0.087 4.394 4.480 0.000 0.000 0.265 164 M C 1.817 178.112 176.300 -0.007 0.000 1.064 164 M CA 1.163 56.451 55.300 -0.019 0.000 1.109 164 M CB -1.374 31.192 32.600 -0.057 0.000 1.396 164 M HN 0.342 nan 8.290 nan 0.000 0.430 165 D N 0.547 120.973 120.400 0.043 0.000 2.144 165 D HA -0.087 4.554 4.640 0.000 0.000 0.199 165 D C 1.972 178.293 176.300 0.035 0.000 0.984 165 D CA 1.039 55.056 54.000 0.028 0.000 0.834 165 D CB -0.060 40.811 40.800 0.119 0.000 0.955 165 D HN 0.237 nan 8.370 nan 0.000 0.465 166 I N 0.961 121.591 120.570 0.100 0.000 2.353 166 I HA -0.117 4.053 4.170 0.000 0.000 0.248 166 I C 2.332 178.500 176.117 0.085 0.000 1.119 166 I CA 0.504 61.890 61.300 0.144 0.000 1.417 166 I CB -0.570 37.494 38.000 0.107 0.000 1.078 166 I HN -0.111 nan 8.210 nan 0.000 0.421 167 A N 0.441 123.278 122.820 0.028 0.000 1.917 167 A HA -0.285 4.035 4.320 0.000 0.000 0.219 167 A C 2.316 179.890 177.584 -0.018 0.000 1.182 167 A CA 1.958 53.997 52.037 0.003 0.000 0.633 167 A CB -0.621 18.366 19.000 -0.022 0.000 0.819 167 A HN 0.384 nan 8.150 nan 0.000 0.448 168 K N -1.202 119.156 120.400 -0.070 0.000 2.103 168 K HA -0.186 4.134 4.320 0.000 0.000 0.207 168 K C 2.027 178.562 176.600 -0.108 0.000 1.048 168 K CA 1.563 57.776 56.287 -0.122 0.000 0.930 168 K CB -0.370 31.999 32.500 -0.218 0.000 0.716 168 K HN 0.610 nan 8.250 nan 0.000 0.444 169 H N 0.846 119.923 119.070 0.011 0.000 2.357 169 H HA -0.017 4.539 4.556 0.000 0.000 0.301 169 H C 2.233 177.571 175.328 0.016 0.000 1.082 169 H CA 1.090 57.147 56.048 0.014 0.000 1.342 169 H CB -0.234 29.537 29.762 0.015 0.000 1.389 169 H HN 0.115 nan 8.280 nan 0.000 0.511 170 L N 0.142 121.446 121.223 0.135 0.000 2.013 170 L HA -0.225 4.115 4.340 0.000 0.000 0.212 170 L C 2.560 179.463 176.870 0.055 0.000 1.073 170 L CA 1.421 56.310 54.840 0.082 0.000 0.753 170 L CB -0.580 41.515 42.059 0.060 0.000 0.890 170 L HN 0.167 nan 8.230 nan 0.000 0.432 171 I N -0.386 120.205 120.570 0.034 0.000 2.133 171 I HA -0.245 3.925 4.170 0.000 0.000 0.238 171 I C 2.538 178.668 176.117 0.023 0.000 1.074 171 I CA 1.312 62.622 61.300 0.018 0.000 1.342 171 I CB -0.297 37.702 38.000 -0.001 0.000 1.053 171 I HN 0.203 nan 8.210 nan 0.000 0.404 172 E N 0.705 120.918 120.200 0.023 0.000 2.110 172 E HA -0.236 4.114 4.350 0.000 0.000 0.193 172 E C 1.929 178.560 176.600 0.052 0.000 0.988 172 E CA 1.195 57.613 56.400 0.029 0.000 0.804 172 E CB 0.012 29.722 29.700 0.017 0.000 0.745 172 E HN 0.413 nan 8.360 nan 0.000 0.458 173 K N -0.036 120.410 120.400 0.077 0.000 2.379 173 K HA 0.053 4.373 4.320 0.000 0.000 0.194 173 K C -0.189 176.442 176.600 0.051 0.000 1.031 173 K CA 0.074 56.404 56.287 0.072 0.000 1.037 173 K CB 0.487 33.043 32.500 0.093 0.000 0.824 173 K HN 0.003 nan 8.250 nan 0.000 0.516 174 Q N 0.922 120.749 119.800 0.046 0.000 2.464 174 Q HA -0.164 4.177 4.340 0.000 0.000 0.304 174 Q C -0.643 175.377 176.000 0.034 0.000 1.401 174 Q CA 0.575 56.398 55.803 0.033 0.000 0.806 174 Q CB -1.897 26.855 28.738 0.025 0.000 1.134 174 Q HN 0.507 nan 8.270 nan 0.000 0.411 175 I N -4.509 116.087 120.570 0.043 0.000 3.002 175 I HA 0.544 4.714 4.170 0.000 0.000 0.310 175 I C 0.571 176.713 176.117 0.043 0.000 1.087 175 I CA -0.991 60.336 61.300 0.044 0.000 1.017 175 I CB 1.947 39.981 38.000 0.058 0.000 1.226 175 I HN -0.117 nan 8.210 nan 0.000 0.443 176 D N 2.166 122.589 120.400 0.038 0.000 2.262 176 D HA 0.296 4.937 4.640 0.000 0.000 0.212 176 D C 0.303 176.635 176.300 0.054 0.000 0.964 176 D CA 0.793 54.812 54.000 0.031 0.000 0.875 176 D CB 0.731 41.534 40.800 0.006 0.000 0.996 176 D HN 0.745 nan 8.370 nan 0.000 0.497 177 A N 0.062 122.932 122.820 0.083 0.000 2.475 177 A HA 0.678 4.998 4.320 0.000 0.000 0.301 177 A C -1.386 176.317 177.584 0.198 0.000 1.059 177 A CA -0.633 51.489 52.037 0.142 0.000 0.710 177 A CB 1.252 20.340 19.000 0.147 0.000 1.288 177 A HN 0.133 nan 8.150 nan 0.000 0.408 178 L N 2.183 123.513 121.223 0.177 0.000 2.365 178 L HA 0.515 4.856 4.340 0.000 0.000 0.273 178 L C -2.435 174.445 176.870 0.015 0.000 1.000 178 L CA -2.263 52.631 54.840 0.091 0.000 0.819 178 L CB 2.533 44.604 42.059 0.021 0.000 1.284 178 L HN 0.451 nan 8.230 nan 0.000 0.418 179 P HA 0.117 nan 4.420 nan 0.000 0.275 179 P C -0.693 176.401 177.300 -0.343 0.000 1.227 179 P CA -0.262 62.381 63.100 -0.761 0.000 0.781 179 P CB 1.048 31.998 31.700 -1.250 0.000 0.906 180 V N 4.465 124.237 119.914 -0.237 0.000 2.407 180 V HA 0.351 4.471 4.120 0.000 0.000 0.278 180 V C 0.704 176.687 176.094 -0.186 0.000 1.037 180 V CA -0.230 61.971 62.300 -0.165 0.000 0.900 180 V CB 0.463 32.237 31.823 -0.082 0.000 0.983 180 V HN 0.468 nan 8.190 nan 0.000 0.459 181 I N 1.957 122.398 120.570 -0.215 0.000 3.108 181 I HA 0.785 4.955 4.170 0.000 0.000 0.312 181 I C -0.671 175.340 176.117 -0.176 0.000 1.095 181 I CA -1.305 59.874 61.300 -0.202 0.000 1.000 181 I CB 2.042 39.877 38.000 -0.275 0.000 1.229 181 I HN 0.543 nan 8.210 nan 0.000 0.454 182 K N 1.713 122.053 120.400 -0.100 0.000 2.376 182 K HA 0.392 4.712 4.320 0.000 0.000 0.257 182 K C -1.400 175.202 176.600 0.003 0.000 0.939 182 K CA -0.486 55.766 56.287 -0.060 0.000 0.809 182 K CB 1.153 33.638 32.500 -0.026 0.000 1.121 182 K HN 0.676 nan 8.250 nan 0.000 0.425 183 D N 3.692 124.091 120.400 -0.001 0.000 2.383 183 D HA 0.053 4.693 4.640 0.000 0.000 0.252 183 D C -0.254 176.096 176.300 0.083 0.000 1.166 183 D CA 0.502 54.566 54.000 0.106 0.000 0.879 183 D CB 1.310 42.151 40.800 0.069 0.000 1.164 183 D HN 0.680 nan 8.370 nan 0.000 0.462 184 T N -1.221 113.397 114.554 0.106 0.000 2.916 184 T HA 0.202 4.552 4.350 0.000 0.000 0.292 184 T C 0.639 175.367 174.700 0.047 0.000 1.055 184 T CA -0.898 61.237 62.100 0.058 0.000 1.009 184 T CB 1.736 70.631 68.868 0.046 0.000 1.118 184 T HN -0.070 nan 8.240 nan 0.000 0.497 185 D N 0.052 120.468 120.400 0.026 0.000 2.354 185 D HA -0.045 4.595 4.640 0.000 0.000 0.216 185 D C 1.383 177.683 176.300 0.001 0.000 0.970 185 D CA 1.107 55.115 54.000 0.013 0.000 0.905 185 D CB 0.100 40.905 40.800 0.007 0.000 0.903 185 D HN 0.608 nan 8.370 nan 0.000 0.508 186 K N -1.036 119.365 120.400 0.002 0.000 2.355 186 K HA 0.314 4.634 4.320 0.000 0.000 0.198 186 K C 0.589 177.165 176.600 -0.041 0.000 1.039 186 K CA 0.220 56.497 56.287 -0.016 0.000 1.075 186 K CB 0.887 33.383 32.500 -0.008 0.000 0.870 186 K HN 0.163 nan 8.250 nan 0.000 0.540 187 G N -0.035 108.749 108.800 -0.028 0.000 2.302 187 G HA2 -0.026 3.935 3.960 0.000 0.000 0.276 187 G HA3 -0.026 3.935 3.960 0.000 0.000 0.276 187 G C -1.695 173.251 174.900 0.077 0.000 1.316 187 G CA -1.031 44.005 45.100 -0.106 0.000 0.988 187 G HN -0.041 nan 8.290 nan 0.000 0.479 188 F N 1.829 121.760 119.950 -0.031 0.000 2.420 188 F HA 0.598 5.125 4.527 0.001 0.000 0.352 188 F C 0.800 176.576 175.800 -0.040 0.000 1.108 188 F CA -1.112 56.862 58.000 -0.044 0.000 1.162 188 F CB 1.534 40.496 39.000 -0.064 0.000 1.118 188 F HN 0.483 nan 8.300 nan 0.000 0.510 189 E N 2.787 123.080 120.200 0.155 0.000 2.174 189 E HA 0.380 4.730 4.350 0.000 0.000 0.282 189 E C -1.121 175.495 176.600 0.026 0.000 0.992 189 E CA -0.598 55.845 56.400 0.072 0.000 0.803 189 E CB 1.277 31.006 29.700 0.048 0.000 1.090 189 E HN 0.396 nan 8.360 nan 0.000 0.396 190 V N 7.507 127.429 119.914 0.014 0.000 2.446 190 V HA 0.011 4.131 4.120 0.000 0.000 0.276 190 V C 1.098 177.185 176.094 -0.012 0.000 1.030 190 V CA 0.427 62.705 62.300 -0.036 0.000 1.033 190 V CB 0.019 31.826 31.823 -0.028 0.000 0.993 190 V HN 0.676 nan 8.190 nan 0.000 0.477 191 I N 1.595 122.143 120.570 -0.036 0.000 4.154 191 I HA 0.744 4.915 4.170 0.000 0.000 0.334 191 I C 0.676 176.790 176.117 -0.005 0.000 1.371 191 I CA 0.112 61.402 61.300 -0.015 0.000 1.110 191 I CB 0.703 38.688 38.000 -0.026 0.000 1.085 191 I HN 0.635 nan 8.210 nan 0.000 0.398 192 G N 1.105 109.901 108.800 -0.006 0.000 2.441 192 G HA2 0.515 4.475 3.960 0.000 0.000 0.294 192 G HA3 0.515 4.475 3.960 0.000 0.000 0.294 192 G C -1.976 172.961 174.900 0.063 0.000 1.393 192 G CA -0.960 44.156 45.100 0.028 0.000 0.796 192 G HN 0.173 nan 8.290 nan 0.000 0.494 193 R N -0.801 119.768 120.500 0.115 0.000 2.686 193 R HA 0.743 5.083 4.340 0.000 0.000 0.286 193 R C -1.571 174.807 176.300 0.130 0.000 0.969 193 R CA -0.571 55.650 56.100 0.202 0.000 0.898 193 R CB 2.389 32.820 30.300 0.218 0.000 1.183 193 R HN 0.452 nan 8.270 nan 0.000 0.456 194 V N 3.133 123.127 119.914 0.135 0.000 2.623 194 V HA 0.489 4.610 4.120 0.000 0.000 0.304 194 V C -0.262 175.897 176.094 0.107 0.000 1.054 194 V CA -0.525 61.839 62.300 0.106 0.000 0.882 194 V CB 1.894 33.768 31.823 0.085 0.000 1.002 194 V HN 1.035 nan 8.190 nan 0.000 0.424 195 T N 1.008 115.613 114.554 0.085 0.000 2.831 195 T HA 0.479 4.829 4.350 0.000 0.000 0.287 195 T C 0.590 175.318 174.700 0.047 0.000 1.070 195 T CA -0.748 61.391 62.100 0.065 0.000 1.010 195 T CB 2.004 70.901 68.868 0.049 0.000 1.264 195 T HN 0.385 nan 8.240 nan 0.000 0.532 196 K N -0.079 120.340 120.400 0.032 0.000 2.362 196 K HA 0.003 4.323 4.320 0.000 0.000 0.200 196 K C 2.014 178.624 176.600 0.016 0.000 1.046 196 K CA 1.249 57.547 56.287 0.020 0.000 0.952 196 K CB -0.369 32.139 32.500 0.012 0.000 0.753 196 K HN 0.571 nan 8.250 nan 0.000 0.466 197 T N 1.104 115.670 114.554 0.020 0.000 2.770 197 T HA -0.080 4.270 4.350 0.000 0.000 0.263 197 T C 1.325 176.045 174.700 0.034 0.000 1.039 197 T CA 1.447 63.559 62.100 0.020 0.000 1.142 197 T CB -0.313 68.564 68.868 0.015 0.000 0.868 197 T HN 0.311 nan 8.240 nan 0.000 0.435 198 N N 1.216 119.946 118.700 0.051 0.000 2.091 198 N HA -0.127 4.613 4.740 0.000 0.000 0.193 198 N C 1.783 177.321 175.510 0.046 0.000 1.021 198 N CA 1.327 54.424 53.050 0.078 0.000 0.862 198 N CB -0.245 38.304 38.487 0.103 0.000 1.018 198 N HN 0.175 nan 8.380 nan 0.000 0.429 199 M N 0.139 119.749 119.600 0.017 0.000 2.156 199 M HA -0.013 4.467 4.480 0.000 0.000 0.264 199 M C 1.937 178.224 176.300 -0.022 0.000 1.067 199 M CA 1.428 56.717 55.300 -0.019 0.000 1.131 199 M CB -1.388 31.204 32.600 -0.014 0.000 1.368 199 M HN 0.132 nan 8.290 nan 0.000 0.416 200 T N 0.442 114.993 114.554 -0.004 0.000 2.833 200 T HA -0.121 4.229 4.350 0.000 0.000 0.269 200 T C 1.911 176.612 174.700 0.003 0.000 1.054 200 T CA 1.131 63.228 62.100 -0.004 0.000 1.135 200 T CB -0.067 68.801 68.868 0.001 0.000 0.869 200 T HN 0.372 nan 8.240 nan 0.000 0.466 201 K N 0.566 120.977 120.400 0.019 0.000 2.097 201 K HA 0.056 4.376 4.320 0.000 0.000 0.206 201 K C 2.146 178.764 176.600 0.030 0.000 1.049 201 K CA 0.998 57.307 56.287 0.037 0.000 0.933 201 K CB -0.248 32.294 32.500 0.070 0.000 0.717 201 K HN 0.354 nan 8.250 nan 0.000 0.442 202 I N 1.018 121.583 120.570 -0.008 0.000 2.315 202 I HA -0.272 3.899 4.170 0.000 0.000 0.248 202 I C 2.284 178.369 176.117 -0.054 0.000 1.117 202 I CA 0.932 62.189 61.300 -0.071 0.000 1.404 202 I CB -0.191 37.672 38.000 -0.229 0.000 1.071 202 I HN 0.168 nan 8.210 nan 0.000 0.419 203 L N 0.245 121.442 121.223 -0.044 0.000 1.989 203 L HA -0.236 4.104 4.340 0.000 0.000 0.211 203 L C 2.692 179.553 176.870 -0.015 0.000 1.071 203 L CA 1.528 56.349 54.840 -0.032 0.000 0.749 203 L CB -0.354 41.689 42.059 -0.026 0.000 0.890 203 L HN 0.072 nan 8.230 nan 0.000 0.431 204 V N -0.000 119.912 119.914 -0.003 0.000 2.282 204 V HA -0.370 3.750 4.120 0.000 0.000 0.249 204 V C 2.779 178.879 176.094 0.011 0.000 1.057 204 V CA 2.199 64.503 62.300 0.005 0.000 1.032 204 V CB -0.773 31.057 31.823 0.012 0.000 0.645 204 V HN 0.708 nan 8.190 nan 0.000 0.447 205 S N 0.032 115.744 115.700 0.020 0.000 2.383 205 S HA -0.208 4.262 4.470 0.000 0.000 0.229 205 S C 1.954 176.565 174.600 0.018 0.000 1.030 205 S CA 1.926 60.144 58.200 0.031 0.000 1.002 205 S CB -0.707 62.530 63.200 0.062 0.000 0.829 205 S HN 0.544 nan 8.310 nan 0.000 0.467 206 L N 2.003 123.226 121.223 0.001 0.000 2.042 206 L HA -0.118 4.222 4.340 0.000 0.000 0.210 206 L C 3.179 180.048 176.870 -0.002 0.000 1.076 206 L CA 1.667 56.504 54.840 -0.006 0.000 0.749 206 L CB -1.058 40.989 42.059 -0.020 0.000 0.893 206 L HN 0.605 nan 8.230 nan 0.000 0.432 207 S N -1.037 114.663 115.700 -0.001 0.000 2.371 207 S HA -0.091 4.379 4.470 0.000 0.000 0.224 207 S C 1.746 176.349 174.600 0.004 0.000 1.029 207 S CA 0.521 58.721 58.200 0.000 0.000 0.978 207 S CB -0.217 62.982 63.200 -0.001 0.000 0.833 207 S HN 0.390 nan 8.310 nan 0.000 0.466 208 E N 2.149 122.354 120.200 0.008 0.000 2.008 208 E HA 0.031 4.382 4.350 0.000 0.000 0.191 208 E C 1.091 177.698 176.600 0.012 0.000 0.986 208 E CA 0.495 56.901 56.400 0.011 0.000 0.807 208 E CB -0.783 28.925 29.700 0.014 0.000 0.766 208 E HN 0.575 nan 8.360 nan 0.000 0.450 209 N N 0.000 118.710 118.700 0.017 0.000 1.763 209 N HA 0.000 4.740 4.740 0.000 0.000 0.220 209 N CA 0.000 53.062 53.050 0.019 0.000 0.885 209 N CB 0.000 38.505 38.487 0.030 0.000 1.341 209 N HN 0.000 nan 8.380 nan 0.000 0.667