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 2e0z_1_A DATA FIRST_RESID 110 DATA SEQUENCE VEYFEKLRSA LLDGVNKGRS LLKHLPVTRI EGQSFRVDII KFEDGVRVVK DATA SEQUENCE QEYKPIPLLK KKFYVGIREL NDGTYDVSIA TKAGELLVKD EESLVIREIL DATA SEQUENCE STEGIKKMKL SSWDNPEEAL NDLMNALQEA SNASAGPFGL IINPKRYAKL DATA SEQUENCE LKIYEKSGKM LVEVLKEIFR GGIIVTLNID ENKVIIFANT PAVLDVVVGQ DATA SEQUENCE DVTLQELGPE GDDVAFLVSE AIGIRIKNPE AIVVLE 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 110 V HA 0.000 nan 4.120 nan 0.000 0.244 110 V C 0.000 176.272 176.094 0.297 0.000 1.182 110 V CA 0.000 62.453 62.300 0.255 0.000 1.235 110 V CB 0.000 31.956 31.823 0.222 0.000 1.184 111 E N 0.401 120.823 120.200 0.370 0.000 2.083 111 E HA 0.035 4.385 4.350 0.000 0.000 0.193 111 E C 2.093 178.939 176.600 0.410 0.000 0.950 111 E CA 1.358 57.956 56.400 0.330 0.000 0.849 111 E CB -0.395 29.465 29.700 0.268 0.000 0.827 111 E HN 0.792 nan 8.360 nan 0.000 0.465 112 Y N 0.494 120.869 120.300 0.124 0.000 2.405 112 Y HA -0.219 4.331 4.550 0.000 0.000 0.282 112 Y C 1.834 177.731 175.900 -0.005 0.000 1.182 112 Y CA 0.628 58.666 58.100 -0.102 0.000 1.312 112 Y CB -1.332 36.935 38.460 -0.323 0.000 0.971 112 Y HN 0.012 nan 8.280 nan 0.000 0.560 113 F N 1.427 121.235 119.950 -0.236 0.000 2.084 113 F HA 0.046 4.573 4.527 0.000 0.000 0.283 113 F C 2.360 178.111 175.800 -0.082 0.000 1.141 113 F CA 1.642 59.482 58.000 -0.267 0.000 1.146 113 F CB -0.553 38.317 39.000 -0.216 0.000 1.035 113 F HN -0.128 nan 8.300 nan 0.000 0.485 114 E N 0.886 121.173 120.200 0.145 0.000 2.236 114 E HA -0.270 4.080 4.350 0.000 0.000 0.205 114 E C 2.058 178.631 176.600 -0.045 0.000 1.028 114 E CA 1.511 57.935 56.400 0.041 0.000 0.827 114 E CB -0.339 29.436 29.700 0.127 0.000 0.735 114 E HN 0.512 nan 8.360 nan 0.000 0.470 115 K N -0.118 120.277 120.400 -0.008 0.000 2.021 115 K HA 0.027 4.347 4.320 0.000 0.000 0.205 115 K C 2.459 179.000 176.600 -0.099 0.000 1.047 115 K CA 0.430 56.718 56.287 0.002 0.000 0.943 115 K CB -0.159 32.421 32.500 0.133 0.000 0.725 115 K HN 0.088 nan 8.250 nan 0.000 0.439 116 L N 1.222 122.328 121.223 -0.194 0.000 2.012 116 L HA -0.256 4.084 4.340 0.000 0.000 0.210 116 L C 2.653 179.330 176.870 -0.321 0.000 1.073 116 L CA 1.644 56.301 54.840 -0.306 0.000 0.748 116 L CB -0.555 41.244 42.059 -0.434 0.000 0.891 116 L HN 0.227 nan 8.230 nan 0.000 0.431 117 R N -0.390 119.863 120.500 -0.412 0.000 2.091 117 R HA -0.158 4.182 4.340 0.000 0.000 0.238 117 R C 2.275 178.454 176.300 -0.203 0.000 1.136 117 R CA 1.920 57.811 56.100 -0.349 0.000 0.959 117 R CB -1.257 28.758 30.300 -0.475 0.000 0.856 117 R HN 0.100 nan 8.270 nan 0.000 0.437 118 S N 0.173 115.776 115.700 -0.162 0.000 2.353 118 S HA -0.090 4.380 4.470 0.000 0.000 0.222 118 S C 2.045 176.582 174.600 -0.105 0.000 1.035 118 S CA 1.361 59.501 58.200 -0.100 0.000 1.025 118 S CB -0.660 62.502 63.200 -0.063 0.000 0.902 118 S HN 0.619 nan 8.310 nan 0.000 0.440 119 A N 0.724 123.470 122.820 -0.124 0.000 2.125 119 A HA 0.053 4.373 4.320 0.000 0.000 0.219 119 A C 2.013 179.499 177.584 -0.163 0.000 1.156 119 A CA 1.323 53.282 52.037 -0.131 0.000 0.671 119 A CB -0.569 18.348 19.000 -0.139 0.000 0.794 119 A HN 0.574 nan 8.150 nan 0.000 0.459 120 L N -1.170 119.945 121.223 -0.181 0.000 2.068 120 L HA 0.022 4.362 4.340 0.000 0.000 0.204 120 L C 2.000 178.805 176.870 -0.110 0.000 1.076 120 L CA 1.554 56.292 54.840 -0.170 0.000 0.753 120 L CB -0.495 41.477 42.059 -0.145 0.000 0.910 120 L HN 0.217 nan 8.230 nan 0.000 0.439 121 L N -0.146 121.022 121.223 -0.093 0.000 2.005 121 L HA -0.132 4.208 4.340 0.000 0.000 0.207 121 L C 1.847 178.680 176.870 -0.062 0.000 1.072 121 L CA 1.631 56.431 54.840 -0.067 0.000 0.744 121 L CB -1.280 40.745 42.059 -0.057 0.000 0.895 121 L HN 0.244 nan 8.230 nan 0.000 0.433 122 D N -0.784 119.577 120.400 -0.065 0.000 2.407 122 D HA -0.037 4.603 4.640 0.000 0.000 0.234 122 D C 1.811 178.075 176.300 -0.061 0.000 1.029 122 D CA 0.939 54.905 54.000 -0.056 0.000 0.937 122 D CB -0.125 40.644 40.800 -0.053 0.000 0.882 122 D HN 0.385 nan 8.370 nan 0.000 0.531 123 G N -1.211 107.546 108.800 -0.071 0.000 2.833 123 G HA2 0.007 3.967 3.960 0.000 0.000 0.214 123 G HA3 0.007 3.967 3.960 0.000 0.000 0.214 123 G C 1.442 176.305 174.900 -0.061 0.000 1.075 123 G CA -0.155 44.901 45.100 -0.073 0.000 0.799 123 G HN 0.195 nan 8.290 nan 0.000 0.541 124 V N 1.275 121.154 119.914 -0.058 0.000 2.446 124 V HA -0.083 4.037 4.120 0.000 0.000 0.244 124 V C 2.475 178.543 176.094 -0.044 0.000 1.039 124 V CA 1.389 63.661 62.300 -0.047 0.000 1.045 124 V CB -0.149 31.648 31.823 -0.043 0.000 0.681 124 V HN 0.276 nan 8.190 nan 0.000 0.459 125 N N 0.325 118.999 118.700 -0.045 0.000 2.142 125 N HA -0.184 4.556 4.740 0.000 0.000 0.186 125 N C 1.869 177.356 175.510 -0.040 0.000 1.023 125 N CA 1.212 54.236 53.050 -0.043 0.000 0.852 125 N CB -0.259 38.203 38.487 -0.041 0.000 0.998 125 N HN 0.424 nan 8.380 nan 0.000 0.424 126 K N 0.462 120.839 120.400 -0.039 0.000 2.281 126 K HA -0.088 4.232 4.320 0.000 0.000 0.203 126 K C 1.470 178.051 176.600 -0.032 0.000 1.046 126 K CA 1.291 57.558 56.287 -0.034 0.000 0.938 126 K CB -0.026 32.452 32.500 -0.036 0.000 0.737 126 K HN 0.187 nan 8.250 nan 0.000 0.458 127 G N -0.267 108.513 108.800 -0.034 0.000 3.079 127 G HA2 0.039 3.999 3.960 0.000 0.000 0.233 127 G HA3 0.039 3.999 3.960 0.000 0.000 0.233 127 G C 0.032 174.914 174.900 -0.030 0.000 1.062 127 G CA -0.443 44.639 45.100 -0.031 0.000 0.809 127 G HN 0.040 nan 8.290 nan 0.000 0.535 128 R N 1.159 121.638 120.500 -0.035 0.000 2.265 128 R HA 0.414 4.754 4.340 0.000 0.000 0.314 128 R C 0.725 176.999 176.300 -0.043 0.000 1.053 128 R CA 0.648 56.725 56.100 -0.039 0.000 0.931 128 R CB 1.059 31.331 30.300 -0.047 0.000 1.024 128 R HN 0.266 nan 8.270 nan 0.000 0.457 129 S N 3.304 118.986 115.700 -0.030 0.000 3.448 129 S HA -0.042 4.429 4.470 0.000 0.000 0.254 129 S C 1.426 176.039 174.600 0.022 0.000 1.102 129 S CA -0.401 57.795 58.200 -0.007 0.000 0.797 129 S CB -0.328 62.892 63.200 0.034 0.000 0.891 129 S HN 0.412 nan 8.310 nan 0.000 0.474 130 L N 2.323 123.565 121.223 0.032 0.000 1.990 130 L HA 0.135 4.475 4.340 0.000 0.000 0.213 130 L C 2.094 178.965 176.870 0.002 0.000 1.072 130 L CA 1.679 56.544 54.840 0.042 0.000 0.755 130 L CB -0.915 41.143 42.059 -0.002 0.000 0.889 130 L HN 0.383 nan 8.230 nan 0.000 0.432 131 L N -0.755 120.445 121.223 -0.039 0.000 2.633 131 L HA -0.167 4.173 4.340 0.000 0.000 0.235 131 L C 2.053 178.865 176.870 -0.098 0.000 1.163 131 L CA 1.179 55.984 54.840 -0.058 0.000 0.859 131 L CB -0.798 41.230 42.059 -0.052 0.000 0.973 131 L HN 0.432 nan 8.230 nan 0.000 0.451 132 K N -1.839 118.451 120.400 -0.184 0.000 2.356 132 K HA 0.016 4.336 4.320 0.000 0.000 0.195 132 K C 1.488 177.829 176.600 -0.431 0.000 1.037 132 K CA 0.252 56.341 56.287 -0.331 0.000 1.014 132 K CB 0.450 32.668 32.500 -0.469 0.000 0.815 132 K HN 0.368 nan 8.250 nan 0.000 0.507 133 H N -0.170 118.915 119.070 0.025 0.000 2.594 133 H HA 0.180 4.737 4.556 0.000 0.000 0.274 133 H C 0.763 176.135 175.328 0.073 0.000 0.982 133 H CA -0.041 56.041 56.048 0.057 0.000 1.228 133 H CB 0.328 30.145 29.762 0.092 0.000 1.447 133 H HN -0.036 nan 8.280 nan 0.000 0.485 134 L N 2.797 124.107 121.223 0.145 0.000 2.482 134 L HA 0.113 4.453 4.340 0.000 0.000 0.273 134 L C -1.982 174.911 176.870 0.039 0.000 1.228 134 L CA -1.608 53.279 54.840 0.079 0.000 0.827 134 L CB -0.136 41.901 42.059 -0.036 0.000 1.099 134 L HN -0.082 nan 8.230 nan 0.000 0.494 135 P HA 0.126 nan 4.420 nan 0.000 0.282 135 P C -1.022 176.258 177.300 -0.033 0.000 1.262 135 P CA -0.263 62.838 63.100 0.002 0.000 0.773 135 P CB 1.053 32.755 31.700 0.004 0.000 0.879 136 V N 1.013 120.906 119.914 -0.034 0.000 2.459 136 V HA 0.682 4.802 4.120 0.000 0.000 0.295 136 V C -0.293 175.773 176.094 -0.046 0.000 1.029 136 V CA -0.292 61.979 62.300 -0.049 0.000 0.874 136 V CB 1.758 33.556 31.823 -0.042 0.000 0.985 136 V HN 0.331 nan 8.190 nan 0.000 0.438 137 T N 4.723 119.240 114.554 -0.062 0.000 2.786 137 T HA 0.480 4.830 4.350 0.000 0.000 0.283 137 T C -0.189 174.487 174.700 -0.041 0.000 0.992 137 T CA -0.367 61.703 62.100 -0.051 0.000 0.954 137 T CB 1.110 69.937 68.868 -0.068 0.000 0.934 137 T HN 0.844 nan 8.240 nan 0.000 0.440 138 R N 3.308 123.796 120.500 -0.021 0.000 2.210 138 R HA 0.471 4.812 4.340 0.000 0.000 0.338 138 R C -0.395 175.908 176.300 0.005 0.000 1.062 138 R CA -0.453 55.643 56.100 -0.007 0.000 0.902 138 R CB 0.060 30.358 30.300 -0.003 0.000 1.050 138 R HN 0.455 nan 8.270 nan 0.000 0.461 139 I N 1.761 122.342 120.570 0.018 0.000 2.924 139 I HA 0.236 4.407 4.170 0.000 0.000 0.316 139 I C -0.497 175.645 176.117 0.042 0.000 1.014 139 I CA -0.674 60.649 61.300 0.039 0.000 1.106 139 I CB 1.792 39.835 38.000 0.072 0.000 1.311 139 I HN 0.611 nan 8.210 nan 0.000 0.502 140 E N 2.875 123.103 120.200 0.046 0.000 2.593 140 E HA 0.593 4.943 4.350 0.000 0.000 0.232 140 E C -0.700 175.927 176.600 0.045 0.000 1.026 140 E CA -0.262 56.162 56.400 0.039 0.000 0.772 140 E CB 0.185 29.903 29.700 0.029 0.000 1.310 140 E HN 0.882 nan 8.360 nan 0.000 0.413 141 G N 2.132 110.963 108.800 0.051 0.000 2.393 141 G HA2 -0.027 3.933 3.960 0.000 0.000 0.264 141 G HA3 -0.027 3.933 3.960 0.000 0.000 0.264 141 G C -0.362 174.567 174.900 0.049 0.000 1.221 141 G CA -0.332 44.798 45.100 0.049 0.000 0.912 141 G HN 0.331 nan 8.290 nan 0.000 0.483 142 Q N -1.004 118.820 119.800 0.041 0.000 2.179 142 Q HA 0.428 4.768 4.340 0.000 0.000 0.244 142 Q C 0.332 176.340 176.000 0.013 0.000 0.808 142 Q CA 0.712 56.530 55.803 0.026 0.000 0.955 142 Q CB 0.782 29.523 28.738 0.005 0.000 1.141 142 Q HN 0.821 nan 8.270 nan 0.000 0.485 143 S N -0.989 114.723 115.700 0.020 0.000 2.596 143 S HA 0.707 5.177 4.470 0.000 0.000 0.270 143 S C -0.857 173.767 174.600 0.040 0.000 1.155 143 S CA -1.014 57.145 58.200 -0.068 0.000 0.827 143 S CB 1.013 64.152 63.200 -0.101 0.000 1.130 143 S HN 0.259 nan 8.310 nan 0.000 0.467 144 F N -0.893 119.106 119.950 0.082 0.000 2.640 144 F HA 0.835 5.363 4.527 0.000 0.000 0.324 144 F C -0.336 175.487 175.800 0.039 0.000 1.077 144 F CA -1.376 56.663 58.000 0.064 0.000 0.965 144 F CB 1.387 40.400 39.000 0.021 0.000 1.351 144 F HN 0.800 nan 8.300 nan 0.000 0.487 145 R N 0.941 121.590 120.500 0.248 0.000 2.474 145 R HA 0.727 5.067 4.340 0.000 0.000 0.295 145 R C -1.895 174.442 176.300 0.061 0.000 0.980 145 R CA -0.762 55.280 56.100 -0.097 0.000 0.934 145 R CB 1.892 32.005 30.300 -0.311 0.000 1.101 145 R HN 0.745 nan 8.270 nan 0.000 0.469 146 V N 4.694 124.587 119.914 -0.035 0.000 2.275 146 V HA 0.147 4.268 4.120 0.000 0.000 0.272 146 V C -0.878 175.189 176.094 -0.044 0.000 1.028 146 V CA -0.683 61.634 62.300 0.029 0.000 0.810 146 V CB 1.100 32.976 31.823 0.089 0.000 1.043 146 V HN 0.745 nan 8.190 nan 0.000 0.453 147 D N 5.056 125.432 120.400 -0.039 0.000 2.352 147 D HA 0.335 4.975 4.640 0.000 0.000 0.245 147 D C 0.059 176.352 176.300 -0.012 0.000 1.224 147 D CA 0.212 54.190 54.000 -0.036 0.000 0.879 147 D CB 1.303 42.086 40.800 -0.028 0.000 1.057 147 D HN 0.374 nan 8.370 nan 0.000 0.491 148 I N 4.758 125.324 120.570 -0.007 0.000 2.297 148 I HA 0.141 4.311 4.170 0.000 0.000 0.291 148 I C 0.480 176.607 176.117 0.017 0.000 1.033 148 I CA -0.762 60.544 61.300 0.009 0.000 1.253 148 I CB 0.632 38.640 38.000 0.013 0.000 1.396 148 I HN 0.162 nan 8.210 nan 0.000 0.476 149 I N 4.256 124.841 120.570 0.025 0.000 2.385 149 I HA 0.590 4.760 4.170 0.000 0.000 0.294 149 I C -0.555 175.597 176.117 0.057 0.000 0.988 149 I CA -0.388 60.935 61.300 0.039 0.000 1.265 149 I CB 1.238 39.262 38.000 0.040 0.000 1.388 149 I HN 0.625 nan 8.210 nan 0.000 0.480 150 K N 3.659 124.103 120.400 0.074 0.000 2.430 150 K HA 0.526 4.846 4.320 0.000 0.000 0.268 150 K C -1.763 174.943 176.600 0.176 0.000 1.043 150 K CA -0.698 55.654 56.287 0.108 0.000 0.899 150 K CB 2.544 35.090 32.500 0.077 0.000 1.472 150 K HN 0.472 nan 8.250 nan 0.000 0.451 151 F N 2.262 122.218 119.950 0.009 0.000 2.388 151 F HA 0.310 4.838 4.527 0.000 0.000 0.358 151 F C -1.051 174.753 175.800 0.008 0.000 1.122 151 F CA -0.312 57.693 58.000 0.008 0.000 1.056 151 F CB 0.769 39.775 39.000 0.008 0.000 1.155 151 F HN 0.327 nan 8.300 nan 0.000 0.461 152 E N 4.932 124.808 120.200 -0.539 0.000 2.361 152 E HA 0.118 4.469 4.350 0.000 0.000 0.270 152 E C -1.194 175.101 176.600 -0.508 0.000 0.911 152 E CA -0.615 55.498 56.400 -0.479 0.000 0.818 152 E CB 1.187 30.766 29.700 -0.202 0.000 1.332 152 E HN 0.584 nan 8.360 nan 0.000 0.402 153 D N 2.770 122.789 120.400 -0.634 0.000 2.697 153 D HA -0.192 4.448 4.640 0.000 0.000 0.235 153 D C -0.130 176.009 176.300 -0.269 0.000 1.167 153 D CA 2.253 56.034 54.000 -0.365 0.000 0.656 153 D CB -0.913 39.778 40.800 -0.182 0.000 1.025 153 D HN 0.945 nan 8.370 nan 0.000 0.419 154 G N -1.763 106.817 108.800 -0.367 0.000 2.576 154 G HA2 0.181 4.141 3.960 0.000 0.000 0.686 154 G HA3 0.181 4.141 3.960 0.000 0.000 0.686 154 G C -0.573 174.445 174.900 0.195 0.000 1.242 154 G CA -0.253 44.910 45.100 0.105 0.000 0.819 154 G HN 1.159 nan 8.290 nan 0.000 0.655 155 V N 2.790 122.923 119.914 0.366 0.000 2.408 155 V HA 0.853 4.974 4.120 0.000 0.000 0.267 155 V C 0.606 176.778 176.094 0.130 0.000 1.047 155 V CA 0.572 63.048 62.300 0.293 0.000 0.937 155 V CB 0.378 32.326 31.823 0.208 0.000 0.999 155 V HN 1.369 nan 8.190 nan 0.000 0.472 156 R N 4.213 124.766 120.500 0.088 0.000 2.764 156 R HA 0.598 4.938 4.340 0.000 0.000 0.270 156 R C -1.713 174.608 176.300 0.034 0.000 1.014 156 R CA -0.897 55.230 56.100 0.045 0.000 0.904 156 R CB 1.623 31.934 30.300 0.020 0.000 1.236 156 R HN 0.376 nan 8.270 nan 0.000 0.466 157 V N 2.531 122.459 119.914 0.022 0.000 2.446 157 V HA 0.011 4.131 4.120 0.000 0.000 0.276 157 V C 1.438 177.538 176.094 0.010 0.000 1.030 157 V CA -0.148 62.161 62.300 0.015 0.000 1.033 157 V CB 0.870 32.697 31.823 0.006 0.000 0.993 157 V HN 0.645 nan 8.190 nan 0.000 0.477 158 V N 3.663 123.584 119.914 0.012 0.000 2.300 158 V HA 0.057 4.177 4.120 0.000 0.000 0.241 158 V C 0.998 177.095 176.094 0.005 0.000 1.034 158 V CA 1.164 63.469 62.300 0.008 0.000 1.021 158 V CB -0.135 31.696 31.823 0.013 0.000 0.662 158 V HN 0.838 nan 8.190 nan 0.000 0.458 159 K N 0.780 121.182 120.400 0.004 0.000 2.376 159 K HA 0.399 4.719 4.320 0.000 0.000 0.257 159 K C -0.897 175.693 176.600 -0.017 0.000 0.939 159 K CA -0.412 55.874 56.287 -0.000 0.000 0.809 159 K CB 1.726 34.229 32.500 0.005 0.000 1.121 159 K HN 0.265 nan 8.250 nan 0.000 0.425 160 Q N 2.199 121.982 119.800 -0.029 0.000 2.235 160 Q HA 0.271 4.611 4.340 0.000 0.000 0.256 160 Q C -1.308 174.631 176.000 -0.101 0.000 0.951 160 Q CA -0.513 55.236 55.803 -0.089 0.000 0.890 160 Q CB 1.975 30.659 28.738 -0.089 0.000 1.279 160 Q HN 0.592 nan 8.270 nan 0.000 0.444 161 E N 1.705 121.782 120.200 -0.205 0.000 2.335 161 E HA 0.251 4.601 4.350 0.000 0.000 0.280 161 E C -1.845 174.594 176.600 -0.269 0.000 0.918 161 E CA -0.417 55.903 56.400 -0.133 0.000 0.765 161 E CB 1.226 30.902 29.700 -0.040 0.000 1.218 161 E HN 0.496 nan 8.360 nan 0.000 0.425 162 Y N 2.299 122.574 120.300 -0.042 0.000 2.331 162 Y HA 0.414 4.964 4.550 0.000 0.000 0.338 162 Y C 0.148 175.926 175.900 -0.202 0.000 0.976 162 Y CA -0.526 57.511 58.100 -0.105 0.000 1.137 162 Y CB 1.484 39.894 38.460 -0.083 0.000 1.172 162 Y HN 0.150 nan 8.280 nan 0.000 0.478 163 K N 5.448 125.659 120.400 -0.316 0.000 2.259 163 K HA 0.473 4.793 4.320 0.000 0.000 0.252 163 K C -2.888 173.312 176.600 -0.665 0.000 0.936 163 K CA -2.123 53.868 56.287 -0.493 0.000 0.810 163 K CB 2.155 34.306 32.500 -0.582 0.000 1.143 163 K HN 0.297 nan 8.250 nan 0.000 0.427 164 P HA 0.288 nan 4.420 nan 0.000 0.288 164 P C -0.694 176.510 177.300 -0.160 0.000 1.267 164 P CA -0.419 62.547 63.100 -0.224 0.000 0.815 164 P CB 0.936 32.569 31.700 -0.112 0.000 0.989 165 I N 5.133 125.674 120.570 -0.049 0.000 2.312 165 I HA 0.231 4.402 4.170 0.000 0.000 0.291 165 I C -1.466 174.675 176.117 0.040 0.000 1.031 165 I CA -2.161 59.184 61.300 0.075 0.000 1.293 165 I CB 0.970 39.055 38.000 0.141 0.000 1.403 165 I HN 0.199 nan 8.210 nan 0.000 0.484 166 P HA 0.173 nan 4.420 nan 0.000 0.276 166 P C -1.007 176.309 177.300 0.026 0.000 1.252 166 P CA -0.596 62.518 63.100 0.023 0.000 0.802 166 P CB 1.597 33.310 31.700 0.021 0.000 1.035 167 L N 1.720 122.953 121.223 0.017 0.000 2.272 167 L HA 0.365 4.705 4.340 0.000 0.000 0.289 167 L C -0.650 176.228 176.870 0.013 0.000 1.032 167 L CA -0.494 54.355 54.840 0.015 0.000 0.810 167 L CB 0.179 42.245 42.059 0.011 0.000 1.205 167 L HN 0.223 nan 8.230 nan 0.000 0.422 168 L N 6.441 127.672 121.223 0.013 0.000 2.289 168 L HA 0.587 4.928 4.340 0.000 0.000 0.285 168 L C -0.377 176.499 176.870 0.009 0.000 1.049 168 L CA -0.548 54.298 54.840 0.010 0.000 0.804 168 L CB 1.033 43.098 42.059 0.010 0.000 1.195 168 L HN 0.661 nan 8.230 nan 0.000 0.428 169 K N 2.312 122.716 120.400 0.007 0.000 2.542 169 K HA 0.647 4.967 4.320 0.000 0.000 0.259 169 K C -1.647 174.955 176.600 0.003 0.000 0.932 169 K CA -1.212 55.079 56.287 0.006 0.000 0.820 169 K CB 2.486 34.986 32.500 0.000 0.000 1.345 169 K HN 0.122 nan 8.250 nan 0.000 0.432 170 K N 2.084 122.490 120.400 0.009 0.000 2.422 170 K HA 0.403 4.723 4.320 0.000 0.000 0.251 170 K C -1.401 175.199 176.600 0.001 0.000 0.933 170 K CA -0.858 55.436 56.287 0.010 0.000 0.798 170 K CB 2.121 34.641 32.500 0.033 0.000 1.238 170 K HN 0.705 nan 8.250 nan 0.000 0.428 171 K N 1.807 122.170 120.400 -0.062 0.000 2.270 171 K HA 0.627 4.947 4.320 0.000 0.000 0.255 171 K C -0.361 176.095 176.600 -0.240 0.000 0.936 171 K CA -0.706 55.460 56.287 -0.202 0.000 0.809 171 K CB 0.577 32.902 32.500 -0.292 0.000 1.131 171 K HN 0.459 nan 8.250 nan 0.000 0.427 172 F N -1.072 118.707 119.950 -0.286 0.000 2.563 172 F HA 0.658 5.186 4.527 0.000 0.000 0.316 172 F C -1.207 174.492 175.800 -0.169 0.000 1.076 172 F CA -1.411 56.426 58.000 -0.271 0.000 0.921 172 F CB 1.296 40.213 39.000 -0.139 0.000 1.209 172 F HN 0.430 nan 8.300 nan 0.000 0.462 173 Y N 1.846 122.348 120.300 0.337 0.000 2.341 173 Y HA 0.653 5.203 4.550 0.000 0.000 0.338 173 Y C -0.719 175.365 175.900 0.306 0.000 0.965 173 Y CA -1.480 56.791 58.100 0.286 0.000 1.108 173 Y CB 2.202 40.764 38.460 0.169 0.000 1.180 173 Y HN 0.513 nan 8.280 nan 0.000 0.458 174 V N 3.085 123.310 119.914 0.518 0.000 2.384 174 V HA 0.460 4.580 4.120 0.000 0.000 0.287 174 V C 0.633 176.911 176.094 0.307 0.000 1.020 174 V CA -1.063 61.450 62.300 0.355 0.000 0.850 174 V CB 1.274 33.264 31.823 0.278 0.000 0.987 174 V HN 0.999 nan 8.190 nan 0.000 0.436 175 G N 3.928 112.863 108.800 0.226 0.000 2.368 175 G HA2 0.128 4.088 3.960 0.000 0.000 0.233 175 G HA3 0.128 4.088 3.960 0.000 0.000 0.233 175 G C 1.016 176.016 174.900 0.165 0.000 1.267 175 G CA -0.310 44.890 45.100 0.167 0.000 0.873 175 G HN 0.547 nan 8.290 nan 0.000 0.539 176 I N 2.106 122.747 120.570 0.118 0.000 2.113 176 I HA -0.166 4.004 4.170 0.000 0.000 0.238 176 I C 2.731 178.899 176.117 0.085 0.000 1.070 176 I CA 1.489 62.847 61.300 0.097 0.000 1.332 176 I CB -1.151 36.882 38.000 0.055 0.000 1.044 176 I HN 0.765 nan 8.210 nan 0.000 0.402 177 R N 1.719 122.262 120.500 0.071 0.000 2.154 177 R HA -0.261 4.079 4.340 0.000 0.000 0.236 177 R C 2.150 178.503 176.300 0.089 0.000 1.121 177 R CA 2.404 58.541 56.100 0.062 0.000 0.915 177 R CB -0.534 29.797 30.300 0.052 0.000 0.856 177 R HN 0.239 nan 8.270 nan 0.000 0.431 178 E N 0.441 120.711 120.200 0.117 0.000 2.136 178 E HA -0.226 4.124 4.350 0.000 0.000 0.202 178 E C 1.963 178.722 176.600 0.265 0.000 1.019 178 E CA 1.921 58.419 56.400 0.163 0.000 0.819 178 E CB -0.349 29.463 29.700 0.187 0.000 0.739 178 E HN 0.434 nan 8.360 nan 0.000 0.458 179 L N 0.687 122.059 121.223 0.248 0.000 2.353 179 L HA -0.151 4.189 4.340 0.000 0.000 0.220 179 L C 1.602 178.549 176.870 0.128 0.000 1.133 179 L CA 0.677 55.658 54.840 0.235 0.000 0.798 179 L CB -0.229 41.895 42.059 0.108 0.000 0.922 179 L HN 0.217 nan 8.230 nan 0.000 0.445 180 N N -0.827 117.926 118.700 0.088 0.000 2.432 180 N HA -0.066 4.674 4.740 0.000 0.000 0.174 180 N C 1.153 176.693 175.510 0.051 0.000 1.037 180 N CA 0.639 53.709 53.050 0.034 0.000 0.892 180 N CB 0.108 38.601 38.487 0.009 0.000 1.049 180 N HN 0.243 nan 8.380 nan 0.000 0.442 181 D N 0.309 120.745 120.400 0.061 0.000 2.144 181 D HA 0.017 4.657 4.640 0.000 0.000 0.200 181 D C 1.462 177.767 176.300 0.009 0.000 0.978 181 D CA 1.448 55.465 54.000 0.029 0.000 0.833 181 D CB -0.219 40.595 40.800 0.022 0.000 0.961 181 D HN 0.402 nan 8.370 nan 0.000 0.470 182 G N -0.696 108.118 108.800 0.024 0.000 2.179 182 G HA2 -0.275 3.686 3.960 0.000 0.000 0.220 182 G HA3 -0.275 3.686 3.960 0.000 0.000 0.220 182 G C 1.041 175.735 174.900 -0.343 0.000 0.990 182 G CA 0.636 45.665 45.100 -0.118 0.000 0.646 182 G HN 0.392 nan 8.290 nan 0.000 0.517 183 T N 0.915 115.375 114.554 -0.157 0.000 3.252 183 T HA 0.395 4.745 4.350 0.000 0.000 0.250 183 T C 0.987 175.620 174.700 -0.111 0.000 1.123 183 T CA 0.477 62.495 62.100 -0.137 0.000 1.006 183 T CB -0.531 68.314 68.868 -0.037 0.000 0.992 183 T HN 0.719 nan 8.240 nan 0.000 0.547 184 Y N -0.177 120.147 120.300 0.039 0.000 2.336 184 Y HA 0.570 5.120 4.550 0.000 0.000 0.331 184 Y C 0.159 176.068 175.900 0.015 0.000 1.211 184 Y CA -2.235 55.892 58.100 0.045 0.000 1.346 184 Y CB 0.232 38.740 38.460 0.081 0.000 1.271 184 Y HN -0.140 nan 8.280 nan 0.000 0.538 185 D N 3.132 123.642 120.400 0.182 0.000 2.441 185 D HA 0.142 4.782 4.640 0.000 0.000 0.221 185 D C 0.993 177.343 176.300 0.084 0.000 1.156 185 D CA -0.204 53.844 54.000 0.080 0.000 0.896 185 D CB 1.036 41.855 40.800 0.032 0.000 1.028 185 D HN 0.608 nan 8.370 nan 0.000 0.509 186 V N 2.350 122.328 119.914 0.107 0.000 2.660 186 V HA -0.267 3.853 4.120 0.000 0.000 0.257 186 V C 2.239 178.262 176.094 -0.118 0.000 1.088 186 V CA 1.773 64.083 62.300 0.017 0.000 1.106 186 V CB -1.293 30.550 31.823 0.034 0.000 0.686 186 V HN 0.579 nan 8.190 nan 0.000 0.481 187 S N -0.019 115.628 115.700 -0.088 0.000 2.595 187 S HA 0.007 4.477 4.470 0.000 0.000 0.235 187 S C 1.670 176.168 174.600 -0.171 0.000 0.974 187 S CA 1.206 59.336 58.200 -0.116 0.000 0.942 187 S CB -0.777 62.380 63.200 -0.072 0.000 0.766 187 S HN 0.634 nan 8.310 nan 0.000 0.536 188 I N 1.728 122.167 120.570 -0.217 0.000 2.233 188 I HA -0.077 4.093 4.170 0.000 0.000 0.243 188 I C 3.069 178.854 176.117 -0.554 0.000 1.093 188 I CA 0.983 62.112 61.300 -0.284 0.000 1.380 188 I CB -0.823 37.039 38.000 -0.230 0.000 1.067 188 I HN 0.408 nan 8.210 nan 0.000 0.413 189 A N 0.796 123.112 122.820 -0.839 0.000 1.917 189 A HA -0.250 4.071 4.320 0.000 0.000 0.219 189 A C 2.385 179.661 177.584 -0.513 0.000 1.182 189 A CA 2.726 54.120 52.037 -1.073 0.000 0.633 189 A CB -1.240 17.267 19.000 -0.822 0.000 0.819 189 A HN 0.409 nan 8.150 nan 0.000 0.448 190 T N -0.222 114.132 114.554 -0.333 0.000 2.622 190 T HA -0.193 4.157 4.350 0.000 0.000 0.266 190 T C 2.022 176.622 174.700 -0.168 0.000 1.047 190 T CA 1.967 63.946 62.100 -0.202 0.000 1.159 190 T CB -0.287 68.493 68.868 -0.146 0.000 0.863 190 T HN 0.521 nan 8.240 nan 0.000 0.422 191 K N 1.659 121.963 120.400 -0.160 0.000 2.218 191 K HA -0.033 4.287 4.320 0.000 0.000 0.205 191 K C 2.006 178.546 176.600 -0.099 0.000 1.046 191 K CA 1.356 57.578 56.287 -0.108 0.000 0.933 191 K CB -0.691 31.755 32.500 -0.089 0.000 0.728 191 K HN 0.334 nan 8.250 nan 0.000 0.454 192 A N -0.194 122.535 122.820 -0.151 0.000 1.832 192 A HA 0.059 4.379 4.320 0.000 0.000 0.214 192 A C 2.466 180.022 177.584 -0.047 0.000 1.204 192 A CA 1.632 53.625 52.037 -0.073 0.000 0.606 192 A CB -1.477 17.484 19.000 -0.065 0.000 0.849 192 A HN 0.432 nan 8.150 nan 0.000 0.445 193 G N -0.685 108.069 108.800 -0.076 0.000 2.440 193 G HA2 -0.294 3.667 3.960 0.000 0.000 0.218 193 G HA3 -0.294 3.667 3.960 0.000 0.000 0.218 193 G C 1.445 176.317 174.900 -0.046 0.000 1.154 193 G CA 1.213 46.282 45.100 -0.051 0.000 0.767 193 G HN 0.648 nan 8.290 nan 0.000 0.552 194 E N -0.652 119.513 120.200 -0.060 0.000 2.130 194 E HA -0.139 4.211 4.350 0.000 0.000 0.196 194 E C 2.365 178.944 176.600 -0.035 0.000 0.998 194 E CA 0.737 57.108 56.400 -0.048 0.000 0.806 194 E CB -0.127 29.541 29.700 -0.054 0.000 0.738 194 E HN 0.371 nan 8.360 nan 0.000 0.459 195 L N 0.458 121.662 121.223 -0.032 0.000 2.240 195 L HA -0.040 4.300 4.340 0.000 0.000 0.211 195 L C 2.011 178.874 176.870 -0.013 0.000 1.106 195 L CA 0.719 55.547 54.840 -0.019 0.000 0.793 195 L CB -0.149 41.901 42.059 -0.015 0.000 0.927 195 L HN 0.230 nan 8.230 nan 0.000 0.446 196 L N -0.793 120.423 121.223 -0.012 0.000 1.961 196 L HA -0.195 4.145 4.340 0.000 0.000 0.210 196 L C 2.593 179.457 176.870 -0.010 0.000 1.072 196 L CA 2.192 57.029 54.840 -0.006 0.000 0.749 196 L CB -0.382 41.675 42.059 -0.003 0.000 0.889 196 L HN 0.289 nan 8.230 nan 0.000 0.432 197 V N -1.736 118.169 119.914 -0.017 0.000 2.453 197 V HA -0.330 3.790 4.120 0.000 0.000 0.252 197 V C 2.492 178.576 176.094 -0.017 0.000 1.068 197 V CA 2.310 64.599 62.300 -0.019 0.000 1.070 197 V CB -1.071 30.737 31.823 -0.025 0.000 0.664 197 V HN 0.546 nan 8.190 nan 0.000 0.461 198 K N 0.088 120.478 120.400 -0.017 0.000 2.152 198 K HA -0.227 4.094 4.320 0.000 0.000 0.206 198 K C 1.859 178.452 176.600 -0.012 0.000 1.048 198 K CA 2.048 58.326 56.287 -0.015 0.000 0.933 198 K CB -0.270 32.221 32.500 -0.014 0.000 0.721 198 K HN 0.664 nan 8.250 nan 0.000 0.447 199 D N 0.181 120.575 120.400 -0.009 0.000 2.162 199 D HA -0.149 4.491 4.640 0.000 0.000 0.205 199 D C 1.770 178.067 176.300 -0.006 0.000 0.964 199 D CA 0.777 54.774 54.000 -0.006 0.000 0.847 199 D CB -0.015 40.784 40.800 -0.002 0.000 0.988 199 D HN 0.424 nan 8.370 nan 0.000 0.480 200 E N 1.515 121.711 120.200 -0.007 0.000 2.049 200 E HA -0.267 4.083 4.350 0.000 0.000 0.198 200 E C 1.825 178.417 176.600 -0.014 0.000 1.007 200 E CA 1.347 57.741 56.400 -0.009 0.000 0.809 200 E CB 0.015 29.709 29.700 -0.011 0.000 0.749 200 E HN 0.119 nan 8.360 nan 0.000 0.450 201 E N 0.225 120.415 120.200 -0.017 0.000 2.038 201 E HA -0.179 4.171 4.350 0.000 0.000 0.195 201 E C 2.146 178.734 176.600 -0.020 0.000 1.000 201 E CA 1.520 57.907 56.400 -0.021 0.000 0.803 201 E CB -0.291 29.398 29.700 -0.019 0.000 0.750 201 E HN 0.196 nan 8.360 nan 0.000 0.448 202 S N -0.253 115.438 115.700 -0.015 0.000 2.383 202 S HA -0.161 4.309 4.470 0.000 0.000 0.229 202 S C 1.842 176.435 174.600 -0.012 0.000 1.030 202 S CA 1.061 59.253 58.200 -0.013 0.000 1.002 202 S CB -0.363 62.831 63.200 -0.010 0.000 0.829 202 S HN 0.364 nan 8.310 nan 0.000 0.467 203 L N 1.192 122.410 121.223 -0.008 0.000 1.955 203 L HA -0.118 4.222 4.340 0.000 0.000 0.213 203 L C 2.293 179.158 176.870 -0.008 0.000 1.072 203 L CA 2.117 56.955 54.840 -0.003 0.000 0.755 203 L CB -0.905 41.156 42.059 0.004 0.000 0.888 203 L HN 0.234 nan 8.230 nan 0.000 0.432 204 V N 0.870 120.774 119.914 -0.018 0.000 2.233 204 V HA -0.425 3.695 4.120 0.000 0.000 0.252 204 V C 2.469 178.538 176.094 -0.042 0.000 1.063 204 V CA 2.651 64.930 62.300 -0.035 0.000 1.032 204 V CB -0.562 31.229 31.823 -0.054 0.000 0.645 204 V HN 0.445 nan 8.190 nan 0.000 0.446 205 I N -0.973 119.573 120.570 -0.040 0.000 2.208 205 I HA -0.280 3.890 4.170 0.000 0.000 0.245 205 I C 2.765 178.868 176.117 -0.023 0.000 1.097 205 I CA 1.739 63.017 61.300 -0.037 0.000 1.363 205 I CB -0.485 37.498 38.000 -0.030 0.000 1.051 205 I HN 0.216 nan 8.210 nan 0.000 0.413 206 R N 0.378 120.869 120.500 -0.015 0.000 2.120 206 R HA -0.156 4.185 4.340 0.000 0.000 0.234 206 R C 2.230 178.528 176.300 -0.003 0.000 1.123 206 R CA 1.154 57.250 56.100 -0.007 0.000 0.975 206 R CB -0.029 30.269 30.300 -0.004 0.000 0.866 206 R HN 0.401 nan 8.270 nan 0.000 0.446 207 E N 0.314 120.513 120.200 -0.002 0.000 2.051 207 E HA -0.120 4.230 4.350 0.000 0.000 0.189 207 E C 2.085 178.686 176.600 0.001 0.000 0.979 207 E CA 0.815 57.219 56.400 0.007 0.000 0.803 207 E CB -0.027 29.683 29.700 0.017 0.000 0.761 207 E HN 0.341 nan 8.360 nan 0.000 0.451 208 I N 1.312 121.871 120.570 -0.017 0.000 2.151 208 I HA -0.306 3.865 4.170 0.000 0.000 0.243 208 I C 2.525 178.641 176.117 -0.002 0.000 1.080 208 I CA 1.084 62.371 61.300 -0.022 0.000 1.339 208 I CB -0.282 37.684 38.000 -0.057 0.000 1.039 208 I HN 0.083 nan 8.210 nan 0.000 0.409 209 L N 0.322 121.544 121.223 -0.003 0.000 2.191 209 L HA -0.184 4.157 4.340 0.000 0.000 0.212 209 L C 2.611 179.487 176.870 0.009 0.000 1.103 209 L CA 1.603 56.446 54.840 0.005 0.000 0.769 209 L CB -0.396 41.663 42.059 -0.000 0.000 0.908 209 L HN 0.398 nan 8.230 nan 0.000 0.438 210 S N -2.770 112.935 115.700 0.009 0.000 2.503 210 S HA 0.009 4.479 4.470 0.000 0.000 0.217 210 S C 1.007 175.617 174.600 0.017 0.000 0.999 210 S CA -0.278 57.930 58.200 0.012 0.000 0.914 210 S CB -0.372 62.835 63.200 0.011 0.000 0.782 210 S HN 0.216 nan 8.310 nan 0.000 0.520 211 T N 3.380 117.946 114.554 0.020 0.000 2.891 211 T HA 0.014 4.365 4.350 0.000 0.000 0.296 211 T C -0.121 174.595 174.700 0.026 0.000 1.025 211 T CA 0.417 62.532 62.100 0.025 0.000 1.149 211 T CB 0.241 69.125 68.868 0.026 0.000 1.007 211 T HN 0.487 nan 8.240 nan 0.000 0.528 212 E N 1.436 121.651 120.200 0.026 0.000 2.257 212 E HA 0.370 4.721 4.350 0.000 0.000 0.278 212 E C 1.109 177.727 176.600 0.029 0.000 1.049 212 E CA 0.365 56.780 56.400 0.025 0.000 0.876 212 E CB -0.080 29.633 29.700 0.023 0.000 1.035 212 E HN 0.892 nan 8.360 nan 0.000 0.419 213 G N 4.189 113.007 108.800 0.030 0.000 2.796 213 G HA2 -0.238 3.723 3.960 0.000 0.000 0.198 213 G HA3 -0.238 3.723 3.960 0.000 0.000 0.198 213 G C 0.133 175.058 174.900 0.041 0.000 1.062 213 G CA -0.219 44.902 45.100 0.035 0.000 0.752 213 G HN 0.657 nan 8.290 nan 0.000 0.487 214 I N 1.533 122.129 120.570 0.044 0.000 2.880 214 I HA 0.431 4.601 4.170 0.000 0.000 0.296 214 I C 0.411 176.557 176.117 0.048 0.000 1.220 214 I CA -0.412 60.920 61.300 0.054 0.000 1.435 214 I CB 0.050 38.083 38.000 0.054 0.000 1.339 214 I HN 0.250 nan 8.210 nan 0.000 0.583 215 K N 5.239 125.672 120.400 0.055 0.000 2.218 215 K HA 0.498 4.819 4.320 0.000 0.000 0.276 215 K C -0.500 176.128 176.600 0.046 0.000 1.022 215 K CA -0.656 55.658 56.287 0.046 0.000 0.946 215 K CB 0.819 33.346 32.500 0.045 0.000 1.000 215 K HN 0.549 nan 8.250 nan 0.000 0.468 216 K N 2.737 123.159 120.400 0.037 0.000 2.345 216 K HA 0.431 4.752 4.320 0.000 0.000 0.255 216 K C -0.685 175.934 176.600 0.033 0.000 0.934 216 K CA -0.396 55.912 56.287 0.035 0.000 0.801 216 K CB 1.731 34.247 32.500 0.027 0.000 1.137 216 K HN 0.378 nan 8.250 nan 0.000 0.424 217 M N 1.395 121.017 119.600 0.037 0.000 2.690 217 M HA 0.353 4.833 4.480 0.000 0.000 0.302 217 M C -0.722 175.600 176.300 0.037 0.000 1.234 217 M CA -1.180 54.143 55.300 0.038 0.000 0.853 217 M CB 1.896 34.524 32.600 0.046 0.000 1.748 217 M HN 0.207 nan 8.290 nan 0.000 0.469 218 K N 1.991 122.414 120.400 0.038 0.000 2.349 218 K HA 0.338 4.659 4.320 0.000 0.000 0.289 218 K C -1.365 175.266 176.600 0.053 0.000 1.064 218 K CA -0.204 56.105 56.287 0.035 0.000 0.947 218 K CB 0.168 32.688 32.500 0.033 0.000 1.007 218 K HN 0.506 nan 8.250 nan 0.000 0.478 219 L N 4.608 125.849 121.223 0.030 0.000 2.281 219 L HA 0.328 4.668 4.340 0.000 0.000 0.285 219 L C 0.195 177.077 176.870 0.020 0.000 1.074 219 L CA 0.479 55.334 54.840 0.025 0.000 0.817 219 L CB 0.580 42.593 42.059 -0.076 0.000 1.168 219 L HN 0.866 nan 8.230 nan 0.000 0.434 220 S N 2.726 118.498 115.700 0.119 0.000 2.477 220 S HA 0.259 4.729 4.470 0.000 0.000 0.261 220 S C 1.263 175.912 174.600 0.082 0.000 1.197 220 S CA 0.169 58.446 58.200 0.128 0.000 1.015 220 S CB 0.255 63.577 63.200 0.204 0.000 1.077 220 S HN 0.812 nan 8.310 nan 0.000 0.505 221 S N -1.658 114.129 115.700 0.146 0.000 2.406 221 S HA 0.027 4.497 4.470 0.000 0.000 0.224 221 S C -0.024 174.725 174.600 0.248 0.000 1.030 221 S CA 0.456 58.719 58.200 0.106 0.000 0.958 221 S CB -1.081 62.170 63.200 0.087 0.000 0.811 221 S HN 0.931 nan 8.310 nan 0.000 0.489 222 W N 1.657 122.946 121.300 -0.017 0.000 3.910 222 W HA -0.095 4.565 4.660 0.000 0.000 0.355 222 W C -0.194 176.310 176.519 -0.025 0.000 1.359 222 W CA -0.134 57.195 57.345 -0.026 0.000 0.732 222 W CB -2.415 27.025 29.460 -0.033 0.000 2.472 222 W HN 0.386 nan 8.180 nan 0.000 1.296 223 D N -0.403 120.093 120.400 0.160 0.000 2.355 223 D HA 0.020 4.660 4.640 0.000 0.000 0.206 223 D C 0.547 176.875 176.300 0.047 0.000 1.010 223 D CA 0.776 54.829 54.000 0.088 0.000 0.875 223 D CB 0.254 41.094 40.800 0.068 0.000 0.966 223 D HN 0.105 nan 8.370 nan 0.000 0.512 224 N N 1.371 120.090 118.700 0.031 0.000 2.518 224 N HA 0.176 4.917 4.740 0.000 0.000 0.254 224 N C -1.958 173.523 175.510 -0.048 0.000 0.979 224 N CA -1.430 51.623 53.050 0.005 0.000 0.930 224 N CB 2.172 40.667 38.487 0.013 0.000 1.152 224 N HN -0.203 nan 8.380 nan 0.000 0.505 225 P HA -0.286 nan 4.420 nan 0.000 0.222 225 P C 1.304 178.478 177.300 -0.209 0.000 1.157 225 P CA 1.437 64.432 63.100 -0.175 0.000 0.905 225 P CB 0.601 32.246 31.700 -0.092 0.000 0.792 226 E N -0.461 119.703 120.200 -0.060 0.000 2.086 226 E HA -0.312 4.038 4.350 0.000 0.000 0.205 226 E C 2.081 178.622 176.600 -0.098 0.000 1.027 226 E CA 1.645 58.025 56.400 -0.033 0.000 0.830 226 E CB -0.337 29.381 29.700 0.030 0.000 0.751 226 E HN 0.302 nan 8.360 nan 0.000 0.456 227 E N -0.542 119.606 120.200 -0.087 0.000 2.038 227 E HA -0.223 4.127 4.350 0.000 0.000 0.195 227 E C 1.932 178.418 176.600 -0.191 0.000 1.000 227 E CA 1.153 57.510 56.400 -0.073 0.000 0.803 227 E CB -0.140 29.559 29.700 -0.002 0.000 0.750 227 E HN 0.348 nan 8.360 nan 0.000 0.448 228 A N 0.859 123.415 122.820 -0.441 0.000 1.855 228 A HA -0.165 4.155 4.320 0.000 0.000 0.215 228 A C 2.141 179.289 177.584 -0.727 0.000 1.191 228 A CA 1.294 52.679 52.037 -1.086 0.000 0.613 228 A CB -0.763 17.237 19.000 -1.667 0.000 0.829 228 A HN 0.362 nan 8.150 nan 0.000 0.442 229 L N 0.654 121.559 121.223 -0.529 0.000 2.129 229 L HA -0.214 4.127 4.340 0.000 0.000 0.212 229 L C 1.846 178.593 176.870 -0.204 0.000 1.087 229 L CA 2.646 57.267 54.840 -0.365 0.000 0.757 229 L CB -0.931 40.916 42.059 -0.354 0.000 0.896 229 L HN 0.522 nan 8.230 nan 0.000 0.434 230 N N -0.405 118.196 118.700 -0.166 0.000 2.051 230 N HA -0.193 4.547 4.740 0.000 0.000 0.192 230 N C 1.524 177.014 175.510 -0.033 0.000 1.049 230 N CA 1.712 54.719 53.050 -0.073 0.000 0.845 230 N CB -0.255 38.205 38.487 -0.044 0.000 1.031 230 N HN 0.359 nan 8.380 nan 0.000 0.425 231 D N 0.267 120.662 120.400 -0.009 0.000 2.154 231 D HA -0.197 4.443 4.640 0.000 0.000 0.190 231 D C 2.016 178.371 176.300 0.092 0.000 1.003 231 D CA 1.092 55.148 54.000 0.093 0.000 0.849 231 D CB -0.539 40.424 40.800 0.270 0.000 0.942 231 D HN 0.330 nan 8.370 nan 0.000 0.446 232 L N -0.276 120.976 121.223 0.048 0.000 2.017 232 L HA -0.165 4.175 4.340 0.000 0.000 0.208 232 L C 2.532 179.496 176.870 0.158 0.000 1.073 232 L CA 0.810 55.725 54.840 0.126 0.000 0.745 232 L CB -0.394 41.680 42.059 0.025 0.000 0.894 232 L HN 0.078 nan 8.230 nan 0.000 0.432 233 M N -0.348 119.286 119.600 0.057 0.000 2.202 233 M HA -0.176 4.305 4.480 0.000 0.000 0.262 233 M C 1.992 178.272 176.300 -0.033 0.000 1.063 233 M CA 1.499 56.795 55.300 -0.006 0.000 1.097 233 M CB -1.298 31.282 32.600 -0.033 0.000 1.382 233 M HN 0.336 nan 8.290 nan 0.000 0.413 234 N N 0.501 119.198 118.700 -0.005 0.000 2.135 234 N HA -0.017 4.723 4.740 0.000 0.000 0.186 234 N C 1.784 177.285 175.510 -0.016 0.000 1.027 234 N CA 1.574 54.617 53.050 -0.012 0.000 0.849 234 N CB -0.299 38.193 38.487 0.010 0.000 1.002 234 N HN 0.304 nan 8.380 nan 0.000 0.425 235 A N 1.664 124.498 122.820 0.024 0.000 1.883 235 A HA -0.142 4.178 4.320 0.000 0.000 0.217 235 A C 2.219 179.772 177.584 -0.052 0.000 1.186 235 A CA 1.167 53.221 52.037 0.028 0.000 0.624 235 A CB -0.879 18.179 19.000 0.097 0.000 0.822 235 A HN 0.244 nan 8.150 nan 0.000 0.444 236 L N -0.086 121.086 121.223 -0.084 0.000 2.043 236 L HA -0.238 4.102 4.340 0.000 0.000 0.212 236 L C 2.457 179.077 176.870 -0.416 0.000 1.075 236 L CA 2.756 57.391 54.840 -0.342 0.000 0.752 236 L CB -0.957 40.849 42.059 -0.422 0.000 0.891 236 L HN 0.648 nan 8.230 nan 0.000 0.432 237 Q N -0.816 118.842 119.800 -0.237 0.000 1.965 237 Q HA -0.281 4.059 4.340 0.000 0.000 0.200 237 Q C 2.178 178.087 176.000 -0.151 0.000 0.981 237 Q CA 1.839 57.528 55.803 -0.189 0.000 0.834 237 Q CB -0.220 28.451 28.738 -0.111 0.000 0.900 237 Q HN 0.505 nan 8.270 nan 0.000 0.426 238 E N 0.214 120.357 120.200 -0.095 0.000 2.136 238 E HA -0.257 4.093 4.350 0.000 0.000 0.202 238 E C 1.602 178.173 176.600 -0.048 0.000 1.019 238 E CA 1.923 58.294 56.400 -0.050 0.000 0.819 238 E CB -0.416 29.273 29.700 -0.019 0.000 0.739 238 E HN 0.491 nan 8.360 nan 0.000 0.458 239 A N -0.176 122.584 122.820 -0.100 0.000 1.897 239 A HA -0.129 4.192 4.320 0.000 0.000 0.215 239 A C 2.320 179.894 177.584 -0.016 0.000 1.181 239 A CA 1.947 53.956 52.037 -0.047 0.000 0.620 239 A CB -0.877 18.077 19.000 -0.078 0.000 0.821 239 A HN 0.406 nan 8.150 nan 0.000 0.443 240 S N 0.487 116.046 115.700 -0.234 0.000 2.440 240 S HA -0.199 4.272 4.470 0.000 0.000 0.238 240 S C 1.628 176.275 174.600 0.079 0.000 1.010 240 S CA 1.308 59.500 58.200 -0.012 0.000 0.972 240 S CB -0.735 62.362 63.200 -0.172 0.000 0.774 240 S HN 0.566 nan 8.310 nan 0.000 0.501 241 N N 1.931 120.642 118.700 0.019 0.000 2.364 241 N HA 0.026 4.766 4.740 0.000 0.000 0.183 241 N C 1.743 177.283 175.510 0.050 0.000 1.022 241 N CA 1.301 54.366 53.050 0.025 0.000 0.883 241 N CB -0.448 38.044 38.487 0.009 0.000 0.965 241 N HN 0.691 nan 8.380 nan 0.000 0.438 242 A N -0.683 122.189 122.820 0.086 0.000 1.871 242 A HA 0.124 4.444 4.320 0.000 0.000 0.211 242 A C 1.094 178.732 177.584 0.090 0.000 1.207 242 A CA 0.524 52.613 52.037 0.087 0.000 0.620 242 A CB 0.089 19.151 19.000 0.104 0.000 0.860 242 A HN 0.187 nan 8.150 nan 0.000 0.450 243 S N -2.667 113.121 115.700 0.146 0.000 2.548 243 S HA 0.566 5.036 4.470 0.000 0.000 0.276 243 S C 0.398 175.065 174.600 0.112 0.000 1.129 243 S CA 0.065 58.314 58.200 0.080 0.000 0.931 243 S CB 1.741 64.948 63.200 0.011 0.000 1.068 243 S HN 0.880 nan 8.310 nan 0.000 0.480 244 A N 3.461 126.298 122.820 0.028 0.000 2.067 244 A HA 0.395 4.715 4.320 0.000 0.000 0.217 244 A C 1.375 178.866 177.584 -0.154 0.000 1.156 244 A CA 0.719 52.779 52.037 0.037 0.000 0.683 244 A CB -1.201 17.806 19.000 0.012 0.000 0.808 244 A HN 1.287 nan 8.150 nan 0.000 0.455 245 G N 1.759 110.403 108.800 -0.261 0.000 2.341 245 G HA2 0.246 4.206 3.960 0.000 0.000 0.231 245 G HA3 0.246 4.206 3.960 0.000 0.000 0.231 245 G C -2.040 172.465 174.900 -0.657 0.000 1.206 245 G CA -0.175 44.711 45.100 -0.358 0.000 0.865 245 G HN 0.353 nan 8.290 nan 0.000 0.515 246 P HA -0.073 nan 4.420 nan 0.000 0.263 246 P C -0.635 176.319 177.300 -0.577 0.000 1.162 246 P CA 0.722 63.610 63.100 -0.352 0.000 0.758 246 P CB 0.253 31.845 31.700 -0.180 0.000 0.773 247 F N 1.735 121.578 119.950 -0.179 0.000 2.450 247 F HA 0.650 5.178 4.527 0.001 0.000 0.332 247 F C 1.278 176.980 175.800 -0.164 0.000 1.093 247 F CA 0.099 57.959 58.000 -0.234 0.000 1.003 247 F CB 2.147 40.994 39.000 -0.255 0.000 1.151 247 F HN 0.356 nan 8.300 nan 0.000 0.474 248 G N 1.667 110.319 108.800 -0.246 0.000 2.680 248 G HA2 0.738 4.699 3.960 0.000 0.000 0.290 248 G HA3 0.738 4.699 3.960 0.000 0.000 0.290 248 G C -2.075 172.687 174.900 -0.231 0.000 1.355 248 G CA -0.915 44.050 45.100 -0.224 0.000 0.903 248 G HN 0.496 nan 8.290 nan 0.000 0.474 249 L N -1.440 119.747 121.223 -0.061 0.000 2.371 249 L HA 0.785 5.126 4.340 0.000 0.000 0.262 249 L C -0.617 176.340 176.870 0.145 0.000 1.006 249 L CA -1.475 53.393 54.840 0.047 0.000 0.818 249 L CB 1.520 43.466 42.059 -0.189 0.000 1.354 249 L HN 0.450 nan 8.230 nan 0.000 0.415 250 I N 3.589 124.284 120.570 0.208 0.000 2.362 250 I HA 0.669 4.839 4.170 0.000 0.000 0.289 250 I C -0.300 175.858 176.117 0.069 0.000 0.994 250 I CA -0.510 60.873 61.300 0.139 0.000 1.158 250 I CB 1.466 39.545 38.000 0.132 0.000 1.315 250 I HN 0.783 nan 8.210 nan 0.000 0.451 251 I N 2.961 123.554 120.570 0.039 0.000 2.994 251 I HA 0.552 4.722 4.170 0.000 0.000 0.306 251 I C -1.156 174.965 176.117 0.007 0.000 1.195 251 I CA -0.839 60.475 61.300 0.022 0.000 1.001 251 I CB 2.239 40.283 38.000 0.073 0.000 1.244 251 I HN 0.436 nan 8.210 nan 0.000 0.437 252 N N 3.729 122.423 118.700 -0.010 0.000 2.524 252 N HA 0.365 5.106 4.740 0.000 0.000 0.283 252 N C -2.075 173.460 175.510 0.041 0.000 1.142 252 N CA -1.665 51.381 53.050 -0.006 0.000 0.984 252 N CB 1.876 40.345 38.487 -0.030 0.000 1.155 252 N HN 0.410 nan 8.380 nan 0.000 0.467 253 P HA -0.222 nan 4.420 nan 0.000 0.219 253 P C 0.925 178.306 177.300 0.136 0.000 1.158 253 P CA 2.026 65.191 63.100 0.109 0.000 0.895 253 P CB 0.241 31.975 31.700 0.057 0.000 0.792 254 K N -1.040 119.398 120.400 0.063 0.000 2.113 254 K HA -0.161 4.159 4.320 0.000 0.000 0.208 254 K C 2.162 178.791 176.600 0.049 0.000 1.047 254 K CA 1.174 57.486 56.287 0.041 0.000 0.928 254 K CB -0.232 32.268 32.500 -0.000 0.000 0.716 254 K HN 0.135 nan 8.250 nan 0.000 0.446 255 R N -0.173 120.352 120.500 0.042 0.000 2.080 255 R HA -0.068 4.272 4.340 0.000 0.000 0.222 255 R C 2.197 178.637 176.300 0.233 0.000 1.107 255 R CA 0.804 56.938 56.100 0.056 0.000 0.980 255 R CB -0.789 29.427 30.300 -0.140 0.000 0.879 255 R HN 0.275 nan 8.270 nan 0.000 0.439 256 Y N 1.950 122.301 120.300 0.086 0.000 2.139 256 Y HA -0.304 4.247 4.550 0.000 0.000 0.282 256 Y C 2.184 178.128 175.900 0.074 0.000 1.179 256 Y CA 1.557 59.707 58.100 0.083 0.000 1.161 256 Y CB -0.468 38.015 38.460 0.038 0.000 0.970 256 Y HN 0.100 nan 8.280 nan 0.000 0.511 257 A N 0.539 123.377 122.820 0.030 0.000 1.940 257 A HA -0.190 4.130 4.320 0.000 0.000 0.219 257 A C 2.128 179.671 177.584 -0.068 0.000 1.176 257 A CA 1.831 53.827 52.037 -0.067 0.000 0.631 257 A CB -0.506 18.511 19.000 0.028 0.000 0.814 257 A HN 0.392 nan 8.150 nan 0.000 0.446 258 K N -0.144 120.280 120.400 0.039 0.000 2.442 258 K HA 0.019 4.339 4.320 0.000 0.000 0.198 258 K C 1.350 177.944 176.600 -0.010 0.000 1.044 258 K CA 0.676 57.009 56.287 0.077 0.000 0.948 258 K CB -0.345 32.307 32.500 0.254 0.000 0.762 258 K HN 0.588 nan 8.250 nan 0.000 0.472 259 L N 0.110 121.274 121.223 -0.098 0.000 2.513 259 L HA 0.119 4.459 4.340 0.000 0.000 0.222 259 L C 0.796 177.528 176.870 -0.231 0.000 1.096 259 L CA -0.045 54.676 54.840 -0.198 0.000 0.857 259 L CB -0.036 41.892 42.059 -0.218 0.000 1.026 259 L HN -0.031 nan 8.230 nan 0.000 0.469 260 L N 2.026 123.096 121.223 -0.255 0.000 2.391 260 L HA 0.141 4.482 4.340 0.000 0.000 0.249 260 L C -0.242 176.564 176.870 -0.107 0.000 1.308 260 L CA 0.493 55.208 54.840 -0.209 0.000 1.209 260 L CB -0.691 41.231 42.059 -0.228 0.000 1.401 260 L HN 0.125 nan 8.230 nan 0.000 0.416 261 K N 1.388 121.739 120.400 -0.082 0.000 2.502 261 K HA 0.522 4.842 4.320 0.000 0.000 0.257 261 K C -0.863 175.738 176.600 0.002 0.000 0.938 261 K CA -1.016 55.251 56.287 -0.033 0.000 0.819 261 K CB 2.844 35.329 32.500 -0.024 0.000 1.333 261 K HN 0.026 nan 8.250 nan 0.000 0.434 262 I N 3.107 123.690 120.570 0.021 0.000 2.533 262 I HA -0.069 4.101 4.170 0.000 0.000 0.284 262 I C 0.827 177.007 176.117 0.105 0.000 1.109 262 I CA 0.405 61.731 61.300 0.043 0.000 1.412 262 I CB -0.223 37.788 38.000 0.019 0.000 1.396 262 I HN 0.746 nan 8.210 nan 0.000 0.543 263 Y N 6.658 126.932 120.300 -0.043 0.000 2.239 263 Y HA 0.175 4.725 4.550 0.000 0.000 0.293 263 Y C 0.982 176.861 175.900 -0.035 0.000 1.126 263 Y CA 0.625 58.698 58.100 -0.045 0.000 1.128 263 Y CB 0.313 38.742 38.460 -0.052 0.000 1.066 263 Y HN 0.522 nan 8.280 nan 0.000 0.516 264 E N 1.371 121.503 120.200 -0.113 0.000 2.227 264 E HA 0.092 4.442 4.350 0.000 0.000 0.282 264 E C 0.611 177.152 176.600 -0.098 0.000 1.015 264 E CA -0.314 55.970 56.400 -0.194 0.000 0.823 264 E CB 1.227 30.856 29.700 -0.118 0.000 1.081 264 E HN 0.237 nan 8.360 nan 0.000 0.396 265 K N 1.139 121.476 120.400 -0.105 0.000 2.444 265 K HA -0.197 4.123 4.320 0.000 0.000 0.200 265 K C 1.954 178.529 176.600 -0.042 0.000 1.045 265 K CA 0.836 57.085 56.287 -0.063 0.000 0.934 265 K CB -0.006 32.458 32.500 -0.061 0.000 0.756 265 K HN 0.297 nan 8.250 nan 0.000 0.477 266 S N -0.820 114.854 115.700 -0.043 0.000 2.345 266 S HA -0.083 4.387 4.470 0.000 0.000 0.220 266 S C 1.496 176.087 174.600 -0.015 0.000 1.031 266 S CA 1.726 59.910 58.200 -0.026 0.000 0.996 266 S CB 0.113 63.299 63.200 -0.024 0.000 0.882 266 S HN 0.506 nan 8.310 nan 0.000 0.445 267 G N -0.016 108.779 108.800 -0.009 0.000 3.272 267 G HA2 -0.035 3.926 3.960 0.000 0.000 0.219 267 G HA3 -0.035 3.926 3.960 0.000 0.000 0.219 267 G C -0.064 174.845 174.900 0.014 0.000 0.952 267 G CA -0.134 44.967 45.100 0.002 0.000 0.833 267 G HN 0.570 nan 8.290 nan 0.000 0.608 268 K N 1.651 122.064 120.400 0.022 0.000 2.416 268 K HA 0.537 4.857 4.320 0.000 0.000 0.283 268 K C 0.839 177.477 176.600 0.062 0.000 1.037 268 K CA -0.066 56.244 56.287 0.039 0.000 0.995 268 K CB 0.238 32.767 32.500 0.049 0.000 0.938 268 K HN 0.156 nan 8.250 nan 0.000 0.475 269 M N 5.051 124.674 119.600 0.038 0.000 2.250 269 M HA 0.008 4.488 4.480 0.000 0.000 0.344 269 M C 1.211 177.516 176.300 0.008 0.000 1.150 269 M CA -0.285 55.028 55.300 0.022 0.000 1.147 269 M CB 0.961 33.550 32.600 -0.018 0.000 1.498 269 M HN 0.709 nan 8.290 nan 0.000 0.461 270 L N 4.171 125.372 121.223 -0.036 0.000 2.051 270 L HA -0.192 4.148 4.340 0.000 0.000 0.214 270 L C 1.843 178.618 176.870 -0.158 0.000 1.076 270 L CA 2.085 56.815 54.840 -0.184 0.000 0.758 270 L CB -0.405 41.467 42.059 -0.312 0.000 0.890 270 L HN 0.701 nan 8.230 nan 0.000 0.433 271 V N -0.361 119.475 119.914 -0.129 0.000 2.287 271 V HA -0.329 3.791 4.120 0.000 0.000 0.248 271 V C 2.485 178.562 176.094 -0.029 0.000 1.053 271 V CA 2.183 64.427 62.300 -0.093 0.000 1.027 271 V CB -0.855 30.909 31.823 -0.098 0.000 0.646 271 V HN 0.524 nan 8.190 nan 0.000 0.447 272 E N -0.036 120.158 120.200 -0.011 0.000 2.118 272 E HA -0.188 4.163 4.350 0.000 0.000 0.195 272 E C 2.223 178.837 176.600 0.023 0.000 0.992 272 E CA 1.586 57.996 56.400 0.017 0.000 0.804 272 E CB -0.272 29.441 29.700 0.022 0.000 0.741 272 E HN 0.478 nan 8.360 nan 0.000 0.458 273 V N 0.989 120.912 119.914 0.014 0.000 2.307 273 V HA -0.235 3.886 4.120 0.000 0.000 0.245 273 V C 2.185 178.297 176.094 0.030 0.000 1.045 273 V CA 1.203 63.519 62.300 0.026 0.000 1.024 273 V CB -0.363 31.475 31.823 0.024 0.000 0.651 273 V HN 0.228 nan 8.190 nan 0.000 0.449 274 L N -0.044 121.182 121.223 0.005 0.000 2.079 274 L HA -0.180 4.160 4.340 0.000 0.000 0.210 274 L C 2.336 179.307 176.870 0.168 0.000 1.081 274 L CA 1.774 56.665 54.840 0.084 0.000 0.752 274 L CB -1.092 40.939 42.059 -0.046 0.000 0.896 274 L HN 0.308 nan 8.230 nan 0.000 0.433 275 K N -0.745 119.707 120.400 0.087 0.000 2.209 275 K HA -0.173 4.147 4.320 0.000 0.000 0.204 275 K C 1.888 178.543 176.600 0.091 0.000 1.048 275 K CA 1.122 57.464 56.287 0.092 0.000 0.940 275 K CB 0.032 32.566 32.500 0.057 0.000 0.729 275 K HN 0.411 nan 8.250 nan 0.000 0.451 276 E N 0.103 120.347 120.200 0.073 0.000 2.216 276 E HA -0.053 4.297 4.350 0.000 0.000 0.192 276 E C 1.716 178.338 176.600 0.037 0.000 0.988 276 E CA 0.560 56.988 56.400 0.046 0.000 0.834 276 E CB 0.220 29.939 29.700 0.033 0.000 0.772 276 E HN 0.276 nan 8.360 nan 0.000 0.479 277 I N -0.323 120.286 120.570 0.064 0.000 2.429 277 I HA -0.082 4.088 4.170 0.000 0.000 0.247 277 I C 0.297 176.336 176.117 -0.130 0.000 1.099 277 I CA 0.379 61.657 61.300 -0.037 0.000 1.422 277 I CB 0.251 38.224 38.000 -0.044 0.000 1.112 277 I HN -0.047 nan 8.210 nan 0.000 0.430 278 F N 2.254 122.197 119.950 -0.012 0.000 2.499 278 F HA 0.279 4.806 4.527 0.000 0.000 0.353 278 F C 1.397 177.182 175.800 -0.025 0.000 1.196 278 F CA -0.422 57.575 58.000 -0.005 0.000 1.244 278 F CB -0.041 38.943 39.000 -0.026 0.000 1.577 278 F HN -0.145 nan 8.300 nan 0.000 0.614 279 R N 1.059 121.599 120.500 0.066 0.000 2.237 279 R HA -0.058 4.283 4.340 0.000 0.000 0.219 279 R C 2.123 178.424 176.300 0.001 0.000 1.080 279 R CA 0.723 56.839 56.100 0.026 0.000 0.995 279 R CB -0.665 29.631 30.300 -0.007 0.000 0.875 279 R HN 0.717 nan 8.270 nan 0.000 0.462 280 G N 0.238 109.029 108.800 -0.016 0.000 2.509 280 G HA2 0.101 4.061 3.960 0.000 0.000 0.218 280 G HA3 0.101 4.061 3.960 0.000 0.000 0.218 280 G C 0.474 175.336 174.900 -0.064 0.000 1.124 280 G CA 0.662 45.709 45.100 -0.088 0.000 0.776 280 G HN 0.583 nan 8.290 nan 0.000 0.547 281 G N -0.895 107.889 108.800 -0.028 0.000 2.650 281 G HA2 -0.083 3.877 3.960 0.000 0.000 0.686 281 G HA3 -0.083 3.877 3.960 0.000 0.000 0.686 281 G C -0.619 174.230 174.900 -0.084 0.000 1.205 281 G CA -0.643 44.406 45.100 -0.086 0.000 0.781 281 G HN 0.442 nan 8.290 nan 0.000 0.648 282 I N 2.370 122.876 120.570 -0.107 0.000 2.337 282 I HA 0.250 4.420 4.170 0.000 0.000 0.285 282 I C 0.297 176.341 176.117 -0.123 0.000 1.041 282 I CA -0.849 60.399 61.300 -0.086 0.000 1.199 282 I CB 0.928 38.908 38.000 -0.033 0.000 1.370 282 I HN 0.271 nan 8.210 nan 0.000 0.470 283 I N 7.440 127.972 120.570 -0.064 0.000 2.322 283 I HA 0.199 4.370 4.170 0.000 0.000 0.292 283 I C 0.188 176.281 176.117 -0.040 0.000 1.060 283 I CA -0.432 60.848 61.300 -0.034 0.000 1.309 283 I CB 0.845 38.901 38.000 0.095 0.000 1.415 283 I HN 0.119 nan 8.210 nan 0.000 0.492 284 V N 5.972 125.821 119.914 -0.108 0.000 2.350 284 V HA 0.463 4.583 4.120 0.000 0.000 0.276 284 V C 0.393 176.439 176.094 -0.081 0.000 1.028 284 V CA -0.211 62.001 62.300 -0.147 0.000 0.860 284 V CB 1.504 33.105 31.823 -0.370 0.000 0.990 284 V HN 0.879 nan 8.190 nan 0.000 0.453 285 T N 4.300 118.829 114.554 -0.043 0.000 2.909 285 T HA 0.534 4.884 4.350 0.000 0.000 0.299 285 T C 0.460 175.146 174.700 -0.024 0.000 1.073 285 T CA -0.478 61.605 62.100 -0.027 0.000 0.999 285 T CB 1.575 70.437 68.868 -0.010 0.000 1.098 285 T HN 0.429 nan 8.240 nan 0.000 0.477 286 L N 3.196 124.406 121.223 -0.022 0.000 2.554 286 L HA 0.217 4.557 4.340 0.000 0.000 0.226 286 L C 1.747 178.607 176.870 -0.017 0.000 1.137 286 L CA 0.246 55.075 54.840 -0.018 0.000 0.863 286 L CB -0.006 42.043 42.059 -0.016 0.000 0.985 286 L HN 0.591 nan 8.230 nan 0.000 0.451 287 N N 0.137 118.827 118.700 -0.017 0.000 2.383 287 N HA 0.116 4.856 4.740 0.000 0.000 0.192 287 N C 0.175 175.674 175.510 -0.018 0.000 1.141 287 N CA 0.387 53.427 53.050 -0.017 0.000 0.851 287 N CB 0.956 39.434 38.487 -0.016 0.000 0.976 287 N HN 0.292 nan 8.380 nan 0.000 0.465 288 I N 0.576 121.134 120.570 -0.020 0.000 2.406 288 I HA 0.107 4.277 4.170 0.000 0.000 0.290 288 I C -0.197 175.902 176.117 -0.030 0.000 0.999 288 I CA -0.732 60.555 61.300 -0.023 0.000 1.124 288 I CB 1.531 39.520 38.000 -0.019 0.000 1.289 288 I HN -0.144 nan 8.210 nan 0.000 0.441 289 D N 6.191 126.571 120.400 -0.033 0.000 2.629 289 D HA -0.157 4.483 4.640 0.000 0.000 0.228 289 D C 1.122 177.387 176.300 -0.058 0.000 1.127 289 D CA 0.695 54.671 54.000 -0.040 0.000 0.855 289 D CB 1.036 41.812 40.800 -0.040 0.000 1.180 289 D HN 0.785 nan 8.370 nan 0.000 0.484 290 E N 2.507 122.671 120.200 -0.060 0.000 2.267 290 E HA -0.223 4.128 4.350 0.000 0.000 0.197 290 E C 0.319 176.840 176.600 -0.132 0.000 0.998 290 E CA 1.198 57.549 56.400 -0.081 0.000 0.830 290 E CB -0.264 29.398 29.700 -0.064 0.000 0.751 290 E HN 0.436 nan 8.360 nan 0.000 0.491 291 N N 0.404 119.033 118.700 -0.119 0.000 2.635 291 N HA 0.185 4.926 4.740 0.000 0.000 0.307 291 N C -1.313 174.114 175.510 -0.138 0.000 1.433 291 N CA -0.198 52.760 53.050 -0.154 0.000 0.973 291 N CB 0.488 38.903 38.487 -0.120 0.000 1.304 291 N HN -0.019 nan 8.380 nan 0.000 0.507 292 K N 0.913 121.232 120.400 -0.134 0.000 2.550 292 K HA 0.414 4.735 4.320 0.000 0.000 0.252 292 K C -1.510 175.036 176.600 -0.090 0.000 0.943 292 K CA -0.573 55.659 56.287 -0.093 0.000 0.806 292 K CB 2.974 35.442 32.500 -0.052 0.000 1.289 292 K HN -0.172 nan 8.250 nan 0.000 0.435 293 V N 4.177 124.055 119.914 -0.060 0.000 2.588 293 V HA 0.461 4.581 4.120 0.000 0.000 0.304 293 V C -0.494 175.636 176.094 0.061 0.000 1.042 293 V CA -0.964 61.329 62.300 -0.011 0.000 0.877 293 V CB 1.835 33.651 31.823 -0.010 0.000 0.996 293 V HN 0.620 nan 8.190 nan 0.000 0.425 294 I N 5.560 126.191 120.570 0.103 0.000 2.336 294 I HA 0.466 4.636 4.170 0.000 0.000 0.292 294 I C -0.454 175.831 176.117 0.280 0.000 0.991 294 I CA -0.386 61.019 61.300 0.174 0.000 1.227 294 I CB 1.636 39.736 38.000 0.167 0.000 1.366 294 I HN 0.341 nan 8.210 nan 0.000 0.466 295 I N 7.834 128.578 120.570 0.290 0.000 2.404 295 I HA 0.499 4.669 4.170 0.000 0.000 0.293 295 I C -0.347 176.027 176.117 0.428 0.000 0.992 295 I CA -0.595 60.895 61.300 0.316 0.000 1.149 295 I CB 1.258 39.406 38.000 0.246 0.000 1.315 295 I HN 0.466 nan 8.210 nan 0.000 0.446 296 F N 3.067 123.210 119.950 0.323 0.000 2.693 296 F HA 0.842 5.369 4.527 0.000 0.000 0.309 296 F C -0.703 175.300 175.800 0.339 0.000 1.129 296 F CA -1.352 56.831 58.000 0.305 0.000 0.948 296 F CB 1.279 40.374 39.000 0.159 0.000 1.315 296 F HN 0.441 nan 8.300 nan 0.000 0.447 297 A N 2.094 125.073 122.820 0.265 0.000 2.395 297 A HA 0.302 4.623 4.320 0.000 0.000 0.286 297 A C -0.230 177.362 177.584 0.013 0.000 1.193 297 A CA -0.372 51.501 52.037 -0.275 0.000 0.852 297 A CB -0.560 18.310 19.000 -0.216 0.000 1.118 297 A HN 0.769 nan 8.150 nan 0.000 0.524 298 N N 2.346 120.939 118.700 -0.178 0.000 3.178 298 N HA 0.190 4.930 4.740 0.000 0.000 0.300 298 N C -0.822 174.703 175.510 0.025 0.000 1.242 298 N CA 0.340 53.466 53.050 0.127 0.000 1.192 298 N CB 0.071 38.578 38.487 0.033 0.000 1.463 298 N HN 0.503 nan 8.380 nan 0.000 0.539 299 T N 1.133 115.699 114.554 0.021 0.000 2.921 299 T HA 0.257 4.608 4.350 0.000 0.000 0.297 299 T C -1.949 172.749 174.700 -0.002 0.000 1.013 299 T CA -1.143 60.944 62.100 -0.022 0.000 0.990 299 T CB 2.228 71.051 68.868 -0.075 0.000 1.023 299 T HN 0.092 nan 8.240 nan 0.000 0.447 300 P HA -0.089 nan 4.420 nan 0.000 0.224 300 P C 0.958 178.244 177.300 -0.024 0.000 1.142 300 P CA 0.564 63.651 63.100 -0.021 0.000 0.778 300 P CB 0.038 31.723 31.700 -0.024 0.000 0.764 301 A N -0.765 122.043 122.820 -0.021 0.000 2.259 301 A HA 0.180 4.501 4.320 0.000 0.000 0.208 301 A C 1.831 179.410 177.584 -0.008 0.000 1.201 301 A CA 0.892 52.918 52.037 -0.017 0.000 0.824 301 A CB -0.681 18.306 19.000 -0.021 0.000 0.838 301 A HN 0.239 nan 8.150 nan 0.000 0.485 302 V N -2.759 117.154 119.914 -0.001 0.000 3.110 302 V HA 0.412 4.533 4.120 0.000 0.000 0.233 302 V C -0.736 175.366 176.094 0.014 0.000 1.550 302 V CA 0.284 62.595 62.300 0.019 0.000 1.186 302 V CB 0.232 32.081 31.823 0.043 0.000 1.052 302 V HN 0.215 nan 8.190 nan 0.000 0.452 303 L N 2.061 123.290 121.223 0.010 0.000 2.365 303 L HA 0.882 5.223 4.340 0.000 0.000 0.273 303 L C -1.579 175.256 176.870 -0.058 0.000 1.000 303 L CA 0.052 54.877 54.840 -0.025 0.000 0.819 303 L CB 1.662 43.717 42.059 -0.007 0.000 1.284 303 L HN 0.347 nan 8.230 nan 0.000 0.418 304 D N 2.985 123.320 120.400 -0.108 0.000 2.891 304 D HA 0.286 4.926 4.640 0.000 0.000 0.224 304 D C -1.568 174.621 176.300 -0.184 0.000 1.321 304 D CA -0.157 53.760 54.000 -0.138 0.000 0.929 304 D CB 2.335 43.034 40.800 -0.169 0.000 1.551 304 D HN 0.206 nan 8.370 nan 0.000 0.574 305 V N 3.978 123.806 119.914 -0.143 0.000 2.320 305 V HA 0.220 4.340 4.120 0.000 0.000 0.265 305 V C 0.499 176.505 176.094 -0.147 0.000 1.048 305 V CA -0.711 61.506 62.300 -0.138 0.000 0.865 305 V CB 1.158 32.928 31.823 -0.089 0.000 1.043 305 V HN 0.356 nan 8.190 nan 0.000 0.474 306 V N 5.978 125.761 119.914 -0.220 0.000 2.470 306 V HA 0.195 4.315 4.120 0.000 0.000 0.276 306 V C 0.290 176.359 176.094 -0.041 0.000 1.040 306 V CA -0.257 61.937 62.300 -0.177 0.000 1.008 306 V CB 1.368 32.984 31.823 -0.344 0.000 0.990 306 V HN 0.552 nan 8.190 nan 0.000 0.477 307 V N 5.359 125.263 119.914 -0.018 0.000 2.311 307 V HA 0.394 4.515 4.120 0.000 0.000 0.275 307 V C 1.240 177.354 176.094 0.032 0.000 1.022 307 V CA 0.487 62.792 62.300 0.009 0.000 0.830 307 V CB 0.968 32.788 31.823 -0.005 0.000 1.012 307 V HN 0.998 nan 8.190 nan 0.000 0.452 308 G N 3.938 112.770 108.800 0.053 0.000 2.395 308 G HA2 -0.043 3.917 3.960 0.000 0.000 0.214 308 G HA3 -0.043 3.917 3.960 0.000 0.000 0.214 308 G C 0.520 175.442 174.900 0.037 0.000 1.177 308 G CA 0.334 45.468 45.100 0.056 0.000 0.794 308 G HN 0.572 nan 8.290 nan 0.000 0.532 309 Q N 0.081 119.899 119.800 0.030 0.000 2.315 309 Q HA 0.262 4.602 4.340 0.000 0.000 0.273 309 Q C -1.370 174.641 176.000 0.018 0.000 1.053 309 Q CA -0.801 55.016 55.803 0.023 0.000 0.817 309 Q CB 1.882 30.633 28.738 0.023 0.000 1.326 309 Q HN 0.111 nan 8.270 nan 0.000 0.423 310 D N 0.997 121.406 120.400 0.015 0.000 2.274 310 D HA 0.116 4.756 4.640 0.000 0.000 0.256 310 D C -0.345 175.962 176.300 0.012 0.000 1.274 310 D CA 0.139 54.145 54.000 0.010 0.000 0.998 310 D CB 0.753 41.558 40.800 0.009 0.000 1.139 310 D HN 0.328 nan 8.370 nan 0.000 0.540 311 V N 0.249 120.168 119.914 0.007 0.000 2.432 311 V HA 0.320 4.440 4.120 0.000 0.000 0.275 311 V C 0.409 176.512 176.094 0.016 0.000 1.043 311 V CA -0.095 62.211 62.300 0.009 0.000 0.925 311 V CB 1.065 32.887 31.823 -0.002 0.000 0.985 311 V HN 0.636 nan 8.190 nan 0.000 0.466 312 T N 2.992 117.563 114.554 0.027 0.000 2.912 312 T HA 0.689 5.039 4.350 0.000 0.000 0.299 312 T C -1.048 173.688 174.700 0.060 0.000 1.052 312 T CA -0.750 61.376 62.100 0.044 0.000 0.996 312 T CB 1.804 70.703 68.868 0.052 0.000 1.070 312 T HN 0.370 nan 8.240 nan 0.000 0.465 313 L N 2.061 123.329 121.223 0.076 0.000 2.272 313 L HA 0.549 4.890 4.340 0.000 0.000 0.289 313 L C -0.451 176.561 176.870 0.237 0.000 1.032 313 L CA -0.038 54.863 54.840 0.102 0.000 0.810 313 L CB 1.115 43.139 42.059 -0.057 0.000 1.205 313 L HN 0.795 nan 8.230 nan 0.000 0.422 314 Q N 3.560 123.472 119.800 0.187 0.000 2.340 314 Q HA 0.301 4.642 4.340 0.000 0.000 0.268 314 Q C -1.098 174.955 176.000 0.088 0.000 1.031 314 Q CA -0.499 55.398 55.803 0.156 0.000 0.804 314 Q CB 2.325 31.091 28.738 0.046 0.000 1.286 314 Q HN 0.609 nan 8.270 nan 0.000 0.448 315 E N 3.543 123.759 120.200 0.027 0.000 1.936 315 E HA 0.049 4.399 4.350 0.000 0.000 0.267 315 E C 0.079 176.482 176.600 -0.328 0.000 1.076 315 E CA -0.216 55.992 56.400 -0.319 0.000 0.870 315 E CB 0.373 29.894 29.700 -0.298 0.000 1.093 315 E HN 0.522 nan 8.360 nan 0.000 0.411 316 L N 3.833 124.856 121.223 -0.334 0.000 1.915 316 L HA 0.113 4.453 4.340 0.000 0.000 0.225 316 L C 1.265 178.007 176.870 -0.213 0.000 1.084 316 L CA 2.321 57.036 54.840 -0.207 0.000 0.788 316 L CB -0.721 41.249 42.059 -0.148 0.000 0.892 316 L HN 0.754 nan 8.230 nan 0.000 0.434 317 G N -4.345 104.319 108.800 -0.227 0.000 2.347 317 G HA2 0.226 4.186 3.960 0.000 0.000 0.303 317 G HA3 0.226 4.186 3.960 0.000 0.000 0.303 317 G C -2.861 171.977 174.900 -0.103 0.000 1.481 317 G CA -0.993 44.007 45.100 -0.166 0.000 0.914 317 G HN -0.025 nan 8.290 nan 0.000 0.638 318 P HA 0.012 nan 4.420 nan 0.000 0.220 318 P C -0.251 177.017 177.300 -0.053 0.000 1.000 318 P CA 1.060 64.135 63.100 -0.041 0.000 1.063 318 P CB -0.128 31.556 31.700 -0.027 0.000 1.023 319 E N 2.637 122.792 120.200 -0.075 0.000 3.170 319 E HA 0.432 4.782 4.350 0.000 0.000 0.212 319 E C 1.002 177.515 176.600 -0.145 0.000 1.143 319 E CA -0.391 55.947 56.400 -0.104 0.000 1.139 319 E CB 0.418 30.050 29.700 -0.113 0.000 1.346 319 E HN 0.534 nan 8.360 nan 0.000 0.432 320 G N 1.527 110.271 108.800 -0.094 0.000 2.348 320 G HA2 -0.199 3.761 3.960 0.000 0.000 0.199 320 G HA3 -0.199 3.761 3.960 0.000 0.000 0.199 320 G C -0.197 174.671 174.900 -0.054 0.000 1.235 320 G CA -0.548 44.500 45.100 -0.087 0.000 1.264 320 G HN 0.308 nan 8.290 nan 0.000 0.543 321 D N 2.134 122.505 120.400 -0.048 0.000 2.339 321 D HA 0.265 4.905 4.640 0.000 0.000 0.217 321 D C 0.052 176.360 176.300 0.012 0.000 1.050 321 D CA 1.370 55.362 54.000 -0.012 0.000 0.856 321 D CB 0.249 41.047 40.800 -0.004 0.000 0.922 321 D HN 0.551 nan 8.370 nan 0.000 0.518 322 D N -1.698 118.702 120.400 -0.001 0.000 2.579 322 D HA 0.303 4.944 4.640 0.000 0.000 0.257 322 D C -0.438 175.902 176.300 0.068 0.000 1.176 322 D CA -0.882 53.158 54.000 0.066 0.000 0.914 322 D CB 1.352 42.215 40.800 0.105 0.000 1.431 322 D HN -0.336 nan 8.370 nan 0.000 0.454 323 V N -0.061 119.961 119.914 0.180 0.000 2.567 323 V HA 0.688 4.808 4.120 0.000 0.000 0.289 323 V C 0.382 176.602 176.094 0.211 0.000 1.049 323 V CA -0.666 61.706 62.300 0.120 0.000 0.969 323 V CB 1.053 32.965 31.823 0.149 0.000 0.995 323 V HN 0.860 nan 8.190 nan 0.000 0.471 324 A N 4.070 126.907 122.820 0.027 0.000 2.303 324 A HA 0.891 5.212 4.320 0.000 0.000 0.317 324 A C -1.054 176.325 177.584 -0.342 0.000 1.149 324 A CA -0.263 51.910 52.037 0.227 0.000 0.822 324 A CB 0.501 19.686 19.000 0.310 0.000 1.131 324 A HN 0.598 nan 8.150 nan 0.000 0.493 325 F N 0.100 119.802 119.950 -0.415 0.000 2.588 325 F HA 0.639 5.167 4.527 0.000 0.000 0.314 325 F C -0.477 174.974 175.800 -0.581 0.000 1.069 325 F CA -0.763 56.844 58.000 -0.654 0.000 0.931 325 F CB 2.293 40.427 39.000 -1.443 0.000 1.260 325 F HN 0.406 nan 8.300 nan 0.000 0.465 326 L N 2.862 123.984 121.223 -0.169 0.000 2.372 326 L HA 0.729 5.069 4.340 0.000 0.000 0.274 326 L C -1.406 175.461 176.870 -0.005 0.000 0.988 326 L CA -0.544 54.239 54.840 -0.095 0.000 0.833 326 L CB 1.543 43.565 42.059 -0.061 0.000 1.236 326 L HN 0.358 nan 8.230 nan 0.000 0.410 327 V N 3.916 123.849 119.914 0.031 0.000 2.394 327 V HA 0.853 4.973 4.120 0.000 0.000 0.282 327 V C -0.069 176.046 176.094 0.035 0.000 1.031 327 V CA -0.194 62.149 62.300 0.071 0.000 0.881 327 V CB 1.198 33.093 31.823 0.120 0.000 0.982 327 V HN 0.903 nan 8.190 nan 0.000 0.451 328 S N 3.147 118.865 115.700 0.030 0.000 2.570 328 S HA 0.891 5.361 4.470 0.000 0.000 0.270 328 S C -1.140 173.471 174.600 0.019 0.000 1.149 328 S CA -0.925 57.286 58.200 0.019 0.000 0.837 328 S CB 2.573 65.782 63.200 0.014 0.000 1.124 328 S HN 0.986 nan 8.310 nan 0.000 0.465 329 E N 0.077 120.286 120.200 0.016 0.000 2.375 329 E HA 0.649 4.999 4.350 0.000 0.000 0.280 329 E C -1.394 175.217 176.600 0.019 0.000 0.972 329 E CA -1.450 54.959 56.400 0.016 0.000 0.782 329 E CB 1.527 31.234 29.700 0.011 0.000 1.229 329 E HN 0.967 nan 8.360 nan 0.000 0.439 330 A N 3.886 126.721 122.820 0.024 0.000 2.260 330 A HA 0.758 5.079 4.320 0.000 0.000 0.314 330 A C -0.672 176.936 177.584 0.041 0.000 1.257 330 A CA -0.538 51.520 52.037 0.035 0.000 0.871 330 A CB 0.304 19.327 19.000 0.039 0.000 1.166 330 A HN 0.636 nan 8.150 nan 0.000 0.522 331 I N 1.169 121.769 120.570 0.050 0.000 2.842 331 I HA 0.666 4.837 4.170 0.000 0.000 0.297 331 I C -0.054 176.111 176.117 0.080 0.000 1.380 331 I CA -0.258 61.071 61.300 0.049 0.000 1.018 331 I CB 2.730 40.742 38.000 0.020 0.000 1.311 331 I HN 0.902 nan 8.210 nan 0.000 0.439 332 G N 5.985 114.836 108.800 0.085 0.000 2.579 332 G HA2 0.556 4.517 3.960 0.000 0.000 0.292 332 G HA3 0.556 4.517 3.960 0.000 0.000 0.292 332 G C -1.804 173.104 174.900 0.012 0.000 1.484 332 G CA -0.507 44.675 45.100 0.138 0.000 0.813 332 G HN 0.460 nan 8.290 nan 0.000 0.515 333 I N -1.335 119.239 120.570 0.006 0.000 2.693 333 I HA 0.877 5.048 4.170 0.000 0.000 0.303 333 I C -0.336 175.713 176.117 -0.114 0.000 1.025 333 I CA -1.788 59.443 61.300 -0.116 0.000 1.086 333 I CB 1.639 39.588 38.000 -0.086 0.000 1.268 333 I HN 0.808 nan 8.210 nan 0.000 0.440 334 R N 4.871 125.221 120.500 -0.250 0.000 2.534 334 R HA 0.705 5.045 4.340 0.000 0.000 0.301 334 R C -1.483 174.767 176.300 -0.083 0.000 0.961 334 R CA -0.784 55.224 56.100 -0.154 0.000 0.871 334 R CB 1.966 32.045 30.300 -0.368 0.000 1.170 334 R HN 0.505 nan 8.270 nan 0.000 0.446 335 I N 4.123 124.687 120.570 -0.011 0.000 2.307 335 I HA 0.171 4.341 4.170 0.000 0.000 0.287 335 I C 0.745 176.867 176.117 0.009 0.000 1.054 335 I CA -0.526 60.772 61.300 -0.004 0.000 1.218 335 I CB 1.059 39.068 38.000 0.014 0.000 1.398 335 I HN 0.819 nan 8.210 nan 0.000 0.475 336 K N 3.588 123.987 120.400 -0.003 0.000 2.228 336 K HA -0.021 4.299 4.320 0.000 0.000 0.202 336 K C 0.764 177.377 176.600 0.020 0.000 1.051 336 K CA 0.797 57.086 56.287 0.004 0.000 0.960 336 K CB 0.227 32.723 32.500 -0.008 0.000 0.743 336 K HN 0.500 nan 8.250 nan 0.000 0.458 337 N N 0.340 119.058 118.700 0.031 0.000 2.752 337 N HA 0.131 4.871 4.740 0.000 0.000 0.260 337 N C -2.514 173.033 175.510 0.061 0.000 1.562 337 N CA -1.527 51.550 53.050 0.046 0.000 0.788 337 N CB 1.112 39.628 38.487 0.048 0.000 1.192 337 N HN -0.240 nan 8.380 nan 0.000 0.503 338 P HA -0.243 nan 4.420 nan 0.000 0.217 338 P C 0.865 178.211 177.300 0.076 0.000 1.158 338 P CA 1.293 64.429 63.100 0.061 0.000 0.887 338 P CB 0.229 31.958 31.700 0.048 0.000 0.792 339 E N -0.495 119.747 120.200 0.070 0.000 2.253 339 E HA -0.212 4.139 4.350 0.000 0.000 0.202 339 E C 1.582 178.243 176.600 0.101 0.000 1.014 339 E CA 1.599 58.043 56.400 0.074 0.000 0.823 339 E CB -0.868 28.871 29.700 0.065 0.000 0.736 339 E HN 0.287 nan 8.360 nan 0.000 0.478 340 A N 0.740 123.637 122.820 0.127 0.000 2.370 340 A HA 0.259 4.579 4.320 0.000 0.000 0.238 340 A C 0.762 178.497 177.584 0.252 0.000 1.289 340 A CA -0.097 52.059 52.037 0.198 0.000 0.885 340 A CB -0.099 19.014 19.000 0.189 0.000 0.961 340 A HN 0.042 nan 8.150 nan 0.000 0.499 341 I N 0.007 120.692 120.570 0.192 0.000 2.582 341 I HA 0.412 4.582 4.170 0.000 0.000 0.292 341 I C -1.162 175.048 176.117 0.154 0.000 1.066 341 I CA -0.880 60.548 61.300 0.214 0.000 1.053 341 I CB 2.431 40.534 38.000 0.172 0.000 1.241 341 I HN -0.173 nan 8.210 nan 0.000 0.421 342 V N 6.293 126.305 119.914 0.163 0.000 2.656 342 V HA 0.494 4.614 4.120 0.000 0.000 0.307 342 V C -0.383 175.780 176.094 0.114 0.000 1.051 342 V CA -0.721 61.647 62.300 0.113 0.000 0.893 342 V CB 2.521 34.399 31.823 0.092 0.000 0.999 342 V HN 0.394 nan 8.190 nan 0.000 0.426 343 V N 5.545 125.508 119.914 0.081 0.000 2.448 343 V HA 0.480 4.600 4.120 0.000 0.000 0.295 343 V C -0.355 175.770 176.094 0.052 0.000 1.025 343 V CA -0.540 61.800 62.300 0.066 0.000 0.859 343 V CB 1.759 33.609 31.823 0.045 0.000 0.988 343 V HN 0.653 nan 8.190 nan 0.000 0.431 344 L N 5.425 126.676 121.223 0.046 0.000 2.270 344 L HA 0.492 4.832 4.340 0.000 0.000 0.286 344 L C 0.425 177.288 176.870 -0.012 0.000 1.059 344 L CA 0.059 54.919 54.840 0.032 0.000 0.839 344 L CB 0.537 42.631 42.059 0.059 0.000 1.221 344 L HN 0.687 nan 8.230 nan 0.000 0.431 345 E N 0.000 120.196 120.200 -0.007 0.000 2.725 345 E HA 0.000 4.350 4.350 0.000 0.000 0.291 345 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 345 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440