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 3mf0_1_B DATA FIRST_RESID 101 DATA SEQUENCE ISASEFDRPL RPIVVKDSEG TVSFLSDSEK XXXXXXXXXX XXXXXXDQSS DATA SEQUENCE RLLELVKDIS SHLDVTALCH KIFLHIHGLI SADRYSLFLV CEDSSNDKFL DATA SEQUENCE ISRLFDVAXX XXXXXXXNNC IRLEWNKGIV GHVAALGEPL NIKDAYEDPR DATA SEQUENCE FNAEVDQITG YKTQSILCMP IKNHREEVVG VAQAINKKSG NGGTFTEKDE DATA SEQUENCE KDFAAYLAFC GIVLHNAQLY ETSLLENKRN QVLLDLASLI FEEQQSLEVI DATA SEQUENCE LKKIAATIIS FMQVQKCTIF IVDEDCSDSF SSVFHMECEE LEKSXXXXXX DATA SEQUENCE XXXXXXXXYM YAQYVKNTME PLNIPDVSKD KRFPXXXXXX XXXXXXCIRS DATA SEQUENCE LLCTPIKNGK KNKVIGVCQL VNKMEENTGK VKPFNRNDEQ FLEAFVIFCG DATA SEQUENCE LGIQNTQMYE AVERAMAKRN 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 101 I HA 0.000 nan 4.170 nan 0.000 0.288 101 I C 0.000 176.044 176.117 -0.122 0.000 1.063 101 I CA 0.000 61.320 61.300 0.034 0.000 1.566 101 I CB 0.000 38.082 38.000 0.137 0.000 1.214 102 S N 2.032 117.538 115.700 -0.322 0.000 2.680 102 S HA 0.702 5.172 4.470 0.001 0.000 0.262 102 S C 1.203 175.414 174.600 -0.650 0.000 1.138 102 S CA -0.185 57.619 58.200 -0.660 0.000 1.072 102 S CB 1.888 64.870 63.200 -0.364 0.000 1.097 102 S HN 1.150 nan 8.310 nan 0.000 0.468 103 A N 2.629 124.635 122.820 -1.357 0.000 1.993 103 A HA -0.337 3.983 4.320 0.001 0.000 0.250 103 A C 2.209 179.809 177.584 0.026 0.000 2.188 103 A CA 3.008 54.820 52.037 -0.374 0.000 0.760 103 A CB -1.477 17.309 19.000 -0.356 0.000 0.825 103 A HN 1.349 nan 8.150 nan 0.000 0.576 104 S N -0.355 115.262 115.700 -0.138 0.000 2.486 104 S HA -0.035 4.436 4.470 0.001 0.000 0.220 104 S C 1.604 176.165 174.600 -0.065 0.000 1.011 104 S CA 0.957 59.116 58.200 -0.068 0.000 0.921 104 S CB -0.357 62.777 63.200 -0.109 0.000 0.785 104 S HN 0.866 nan 8.310 nan 0.000 0.517 105 E N 0.149 120.240 120.200 -0.182 0.000 2.478 105 E HA -0.038 4.312 4.350 0.001 0.000 0.198 105 E C 0.517 176.950 176.600 -0.278 0.000 1.046 105 E CA 0.529 56.763 56.400 -0.277 0.000 0.870 105 E CB -0.467 28.987 29.700 -0.410 0.000 0.818 105 E HN 0.730 nan 8.360 nan 0.000 0.527 106 F N 0.737 120.707 119.950 0.034 0.000 2.664 106 F HA 0.187 4.715 4.527 0.001 0.000 0.303 106 F C 0.804 176.650 175.800 0.078 0.000 1.092 106 F CA -0.627 57.421 58.000 0.080 0.000 1.305 106 F CB 0.522 39.610 39.000 0.147 0.000 1.054 106 F HN -0.069 nan 8.300 nan 0.000 0.565 107 D N 2.658 123.179 120.400 0.202 0.000 2.767 107 D HA 0.053 4.694 4.640 0.001 0.000 0.231 107 D C 0.382 176.761 176.300 0.132 0.000 1.105 107 D CA 0.081 54.169 54.000 0.147 0.000 1.024 107 D CB -0.221 40.633 40.800 0.091 0.000 1.123 107 D HN 0.389 nan 8.370 nan 0.000 0.470 108 R N -0.545 120.040 120.500 0.142 0.000 2.950 108 R HA 0.737 5.077 4.340 0.001 0.000 0.253 108 R C -2.746 173.618 176.300 0.106 0.000 1.168 108 R CA -2.134 54.036 56.100 0.116 0.000 1.014 108 R CB -0.491 29.871 30.300 0.103 0.000 1.228 108 R HN -0.160 nan 8.270 nan 0.000 0.487 109 P HA 0.052 nan 4.420 nan 0.000 0.262 109 P C -0.916 176.429 177.300 0.074 0.000 1.199 109 P CA 0.471 63.611 63.100 0.067 0.000 0.763 109 P CB 0.337 32.066 31.700 0.047 0.000 0.790 110 L N 2.492 123.758 121.223 0.072 0.000 2.303 110 L HA 0.590 4.931 4.340 0.001 0.000 0.256 110 L C 0.857 177.756 176.870 0.048 0.000 1.034 110 L CA -1.574 53.306 54.840 0.068 0.000 0.832 110 L CB 1.603 43.713 42.059 0.085 0.000 1.403 110 L HN 0.315 nan 8.230 nan 0.000 0.419 111 R N 0.421 120.946 120.500 0.042 0.000 2.697 111 R HA 0.143 4.483 4.340 0.001 0.000 0.265 111 R C -2.463 173.852 176.300 0.025 0.000 1.009 111 R CA -1.141 54.977 56.100 0.030 0.000 1.099 111 R CB -0.535 29.781 30.300 0.028 0.000 0.965 111 R HN 0.190 nan 8.270 nan 0.000 0.428 112 P HA -0.121 nan 4.420 nan 0.000 0.257 112 P C 0.477 177.777 177.300 -0.000 0.000 1.162 112 P CA 0.524 63.623 63.100 -0.002 0.000 0.762 112 P CB 0.300 31.990 31.700 -0.016 0.000 0.753 113 I N 4.474 125.042 120.570 -0.002 0.000 2.394 113 I HA -0.113 4.058 4.170 0.001 0.000 0.251 113 I C 0.486 176.595 176.117 -0.012 0.000 1.136 113 I CA 1.048 62.359 61.300 0.018 0.000 1.425 113 I CB 0.393 38.397 38.000 0.008 0.000 1.079 113 I HN 0.124 nan 8.210 nan 0.000 0.425 114 V N -1.722 118.123 119.914 -0.116 0.000 2.841 114 V HA 0.525 4.646 4.120 0.001 0.000 0.310 114 V C -0.519 175.473 176.094 -0.171 0.000 1.090 114 V CA -0.881 61.274 62.300 -0.242 0.000 0.930 114 V CB 1.376 32.929 31.823 -0.450 0.000 1.014 114 V HN -0.261 nan 8.190 nan 0.000 0.425 115 V N 4.334 124.147 119.914 -0.168 0.000 2.439 115 V HA 0.476 4.597 4.120 0.001 0.000 0.282 115 V C 0.333 176.334 176.094 -0.155 0.000 1.039 115 V CA -0.528 61.697 62.300 -0.126 0.000 0.913 115 V CB 1.435 33.205 31.823 -0.088 0.000 0.983 115 V HN 1.006 nan 8.190 nan 0.000 0.460 116 K N 4.108 124.432 120.400 -0.127 0.000 2.123 116 K HA 0.548 4.869 4.320 0.001 0.000 0.259 116 K C -0.694 175.854 176.600 -0.086 0.000 0.960 116 K CA -0.772 55.444 56.287 -0.119 0.000 0.872 116 K CB 1.848 34.281 32.500 -0.112 0.000 1.079 116 K HN 0.798 nan 8.250 nan 0.000 0.440 117 D N -0.463 119.890 120.400 -0.079 0.000 2.506 117 D HA 0.001 4.642 4.640 0.001 0.000 0.254 117 D C 0.518 176.788 176.300 -0.049 0.000 1.089 117 D CA -0.639 53.325 54.000 -0.060 0.000 1.050 117 D CB 1.168 41.933 40.800 -0.058 0.000 1.221 117 D HN 0.440 nan 8.370 nan 0.000 0.589 118 S N -1.125 114.552 115.700 -0.040 0.000 2.672 118 S HA -0.158 4.312 4.470 0.001 0.000 0.250 118 S C 0.474 175.055 174.600 -0.032 0.000 0.975 118 S CA 1.027 59.207 58.200 -0.033 0.000 0.971 118 S CB -1.101 62.083 63.200 -0.027 0.000 0.765 118 S HN 0.695 nan 8.310 nan 0.000 0.543 119 E N -3.121 117.057 120.200 -0.038 0.000 2.406 119 E HA 0.339 4.690 4.350 0.001 0.000 0.215 119 E C 0.514 177.089 176.600 -0.042 0.000 1.082 119 E CA -0.073 56.306 56.400 -0.035 0.000 0.855 119 E CB -0.728 28.954 29.700 -0.030 0.000 0.945 119 E HN 0.475 nan 8.360 nan 0.000 0.430 120 G N 0.501 109.271 108.800 -0.050 0.000 3.047 120 G HA2 -0.278 3.682 3.960 0.001 0.000 0.203 120 G HA3 -0.278 3.682 3.960 0.001 0.000 0.203 120 G C 0.383 175.236 174.900 -0.078 0.000 1.444 120 G CA -0.126 44.939 45.100 -0.058 0.000 1.020 120 G HN 0.545 nan 8.290 nan 0.000 0.563 121 T N 3.043 117.550 114.554 -0.078 0.000 2.738 121 T HA 0.497 4.848 4.350 0.001 0.000 0.293 121 T C 0.609 175.230 174.700 -0.132 0.000 0.913 121 T CA 0.351 62.394 62.100 -0.096 0.000 1.103 121 T CB 1.403 70.226 68.868 -0.075 0.000 0.880 121 T HN 1.536 nan 8.240 nan 0.000 0.526 122 V N 2.254 122.057 119.914 -0.184 0.000 2.508 122 V HA 0.621 4.741 4.120 0.001 0.000 0.281 122 V C 0.334 176.232 176.094 -0.326 0.000 1.041 122 V CA -0.609 61.532 62.300 -0.266 0.000 1.016 122 V CB 0.994 32.611 31.823 -0.343 0.000 0.984 122 V HN 0.782 nan 8.190 nan 0.000 0.478 123 S N 3.609 119.134 115.700 -0.293 0.000 2.621 123 S HA 0.671 5.141 4.470 0.001 0.000 0.302 123 S C 0.030 174.435 174.600 -0.325 0.000 1.093 123 S CA -0.676 57.379 58.200 -0.241 0.000 1.017 123 S CB 1.505 64.645 63.200 -0.099 0.000 1.077 123 S HN 0.631 nan 8.310 nan 0.000 0.517 124 F N 1.214 121.115 119.950 -0.083 0.000 2.749 124 F HA 0.397 4.925 4.527 0.001 0.000 0.300 124 F C 0.665 176.433 175.800 -0.052 0.000 1.103 124 F CA -0.156 57.799 58.000 -0.075 0.000 1.342 124 F CB 0.247 39.205 39.000 -0.069 0.000 1.098 124 F HN 0.292 nan 8.300 nan 0.000 0.586 125 L N 1.187 122.470 121.223 0.100 0.000 2.623 125 L HA 0.097 4.438 4.340 0.001 0.000 0.281 125 L C 0.425 177.308 176.870 0.022 0.000 1.150 125 L CA 0.153 55.024 54.840 0.052 0.000 0.965 125 L CB -0.234 41.842 42.059 0.027 0.000 1.303 125 L HN 0.012 nan 8.230 nan 0.000 0.467 126 S N 2.453 118.172 115.700 0.030 0.000 2.548 126 S HA 0.437 4.907 4.470 0.001 0.000 0.286 126 S C -1.153 173.456 174.600 0.015 0.000 1.098 126 S CA -0.583 57.625 58.200 0.014 0.000 0.930 126 S CB 1.304 64.513 63.200 0.015 0.000 1.070 126 S HN 0.668 nan 8.310 nan 0.000 0.480 127 D N 1.440 121.845 120.400 0.009 0.000 7.113 127 D HA -0.154 4.487 4.640 0.001 0.000 0.262 127 D C -0.678 175.627 176.300 0.009 0.000 1.896 127 D CA 0.792 54.797 54.000 0.010 0.000 1.782 127 D CB -0.251 40.558 40.800 0.015 0.000 0.821 127 D HN 0.400 nan 8.370 nan 0.000 0.507 128 S N 2.439 118.142 115.700 0.006 0.000 2.686 128 S HA 0.161 4.632 4.470 0.001 0.000 0.324 128 S C -0.003 174.601 174.600 0.006 0.000 1.172 128 S CA 0.064 58.267 58.200 0.004 0.000 1.127 128 S CB 0.106 63.306 63.200 0.001 0.000 1.338 128 S HN 0.308 nan 8.310 nan 0.000 0.547 129 E N 3.135 123.339 120.200 0.008 0.000 2.272 129 E HA 0.443 4.794 4.350 0.001 0.000 0.269 129 E C -0.943 175.663 176.600 0.009 0.000 0.877 129 E CA -0.750 55.656 56.400 0.010 0.000 0.755 129 E CB 1.098 30.806 29.700 0.013 0.000 1.192 129 E HN 0.372 nan 8.360 nan 0.000 0.422 148 Q N 1.268 121.062 119.800 -0.010 0.000 2.425 148 Q HA 0.200 4.541 4.340 0.001 0.000 0.204 148 Q C 1.699 177.684 176.000 -0.024 0.000 0.933 148 Q CA 0.365 56.155 55.803 -0.023 0.000 0.939 148 Q CB 0.114 28.836 28.738 -0.026 0.000 1.044 148 Q HN 0.487 nan 8.270 nan 0.000 0.513 149 S N 0.991 116.684 115.700 -0.011 0.000 2.461 149 S HA -0.337 4.134 4.470 0.001 0.000 0.266 149 S C 1.975 176.559 174.600 -0.026 0.000 1.138 149 S CA 2.112 60.306 58.200 -0.010 0.000 1.146 149 S CB -0.484 62.717 63.200 0.003 0.000 1.042 149 S HN 0.763 nan 8.310 nan 0.000 0.448 150 S N 0.517 116.202 115.700 -0.026 0.000 2.425 150 S HA 0.009 4.480 4.470 0.001 0.000 0.225 150 S C 1.721 176.291 174.600 -0.049 0.000 1.024 150 S CA 1.061 59.241 58.200 -0.033 0.000 0.951 150 S CB -0.324 62.861 63.200 -0.024 0.000 0.796 150 S HN 0.525 nan 8.310 nan 0.000 0.498 151 R N 0.979 121.449 120.500 -0.051 0.000 2.075 151 R HA 0.093 4.434 4.340 0.001 0.000 0.232 151 R C 2.171 178.416 176.300 -0.091 0.000 1.126 151 R CA 1.248 57.308 56.100 -0.067 0.000 0.963 151 R CB -1.108 29.156 30.300 -0.061 0.000 0.858 151 R HN 0.408 nan 8.270 nan 0.000 0.435 152 L N 0.805 121.978 121.223 -0.084 0.000 1.978 152 L HA -0.205 4.136 4.340 0.001 0.000 0.218 152 L C 1.969 178.748 176.870 -0.153 0.000 1.075 152 L CA 1.955 56.732 54.840 -0.106 0.000 0.767 152 L CB -0.904 41.092 42.059 -0.104 0.000 0.890 152 L HN 0.381 nan 8.230 nan 0.000 0.434 153 L N -0.603 120.532 121.223 -0.148 0.000 2.021 153 L HA -0.308 4.033 4.340 0.001 0.000 0.215 153 L C 2.587 179.399 176.870 -0.098 0.000 1.074 153 L CA 1.916 56.676 54.840 -0.134 0.000 0.760 153 L CB -0.642 41.369 42.059 -0.079 0.000 0.889 153 L HN 0.425 nan 8.230 nan 0.000 0.433 154 E N -0.172 119.974 120.200 -0.090 0.000 2.171 154 E HA -0.248 4.103 4.350 0.001 0.000 0.197 154 E C 2.207 178.744 176.600 -0.105 0.000 0.997 154 E CA 1.121 57.471 56.400 -0.084 0.000 0.810 154 E CB 0.028 29.673 29.700 -0.090 0.000 0.738 154 E HN 0.436 nan 8.360 nan 0.000 0.467 155 L N -0.952 120.191 121.223 -0.135 0.000 2.121 155 L HA -0.107 4.234 4.340 0.001 0.000 0.200 155 L C 2.329 179.217 176.870 0.029 0.000 1.077 155 L CA 0.392 55.132 54.840 -0.167 0.000 0.766 155 L CB -0.312 41.658 42.059 -0.148 0.000 0.931 155 L HN 0.052 nan 8.230 nan 0.000 0.452 156 V N 0.531 120.428 119.914 -0.028 0.000 2.252 156 V HA -0.417 3.703 4.120 0.001 0.000 0.255 156 V C 2.521 178.644 176.094 0.049 0.000 1.071 156 V CA 2.372 64.647 62.300 -0.041 0.000 1.050 156 V CB -0.729 30.903 31.823 -0.318 0.000 0.654 156 V HN 0.406 nan 8.190 nan 0.000 0.448 157 K N 0.281 120.687 120.400 0.010 0.000 2.059 157 K HA -0.273 4.047 4.320 0.001 0.000 0.212 157 K C 1.923 178.565 176.600 0.069 0.000 1.050 157 K CA 2.275 58.580 56.287 0.030 0.000 0.927 157 K CB -0.592 31.910 32.500 0.003 0.000 0.714 157 K HN 0.528 nan 8.250 nan 0.000 0.447 158 D N -0.232 120.227 120.400 0.098 0.000 2.178 158 D HA -0.095 4.546 4.640 0.001 0.000 0.202 158 D C 1.735 178.215 176.300 0.300 0.000 0.974 158 D CA 1.358 55.463 54.000 0.175 0.000 0.841 158 D CB 0.019 40.932 40.800 0.190 0.000 0.953 158 D HN 0.480 nan 8.370 nan 0.000 0.478 159 I N -2.003 118.764 120.570 0.329 0.000 2.584 159 I HA -0.014 4.157 4.170 0.001 0.000 0.255 159 I C 2.008 178.283 176.117 0.264 0.000 1.145 159 I CA 0.440 61.952 61.300 0.353 0.000 1.462 159 I CB -0.386 37.780 38.000 0.277 0.000 1.102 159 I HN -0.225 nan 8.210 nan 0.000 0.433 160 S N 1.106 116.904 115.700 0.163 0.000 2.474 160 S HA -0.140 4.331 4.470 0.001 0.000 0.235 160 S C 2.074 176.698 174.600 0.040 0.000 0.997 160 S CA 1.474 59.736 58.200 0.103 0.000 0.949 160 S CB -0.396 62.858 63.200 0.091 0.000 0.766 160 S HN 0.707 nan 8.310 nan 0.000 0.517 161 S N 1.204 116.897 115.700 -0.011 0.000 2.507 161 S HA -0.059 4.411 4.470 0.001 0.000 0.235 161 S C 0.395 174.873 174.600 -0.203 0.000 0.988 161 S CA 0.270 58.382 58.200 -0.148 0.000 0.944 161 S CB -0.268 62.777 63.200 -0.257 0.000 0.762 161 S HN 0.498 nan 8.310 nan 0.000 0.526 162 H N 0.607 119.683 119.070 0.009 0.000 2.459 162 H HA 0.422 4.979 4.556 0.001 0.000 0.332 162 H C 0.351 175.672 175.328 -0.011 0.000 1.094 162 H CA -0.346 55.706 56.048 0.007 0.000 1.224 162 H CB 1.630 31.414 29.762 0.037 0.000 1.449 162 H HN 0.222 nan 8.280 nan 0.000 0.484 163 L N 0.990 122.276 121.223 0.104 0.000 2.948 163 L HA 0.076 4.417 4.340 0.001 0.000 0.259 163 L C 0.587 177.546 176.870 0.148 0.000 1.136 163 L CA 0.125 54.993 54.840 0.047 0.000 0.959 163 L CB 0.699 42.640 42.059 -0.196 0.000 1.370 163 L HN 0.559 nan 8.230 nan 0.000 0.552 164 D N 0.946 121.441 120.400 0.159 0.000 2.382 164 D HA -0.010 4.631 4.640 0.001 0.000 0.259 164 D C 1.098 177.459 176.300 0.101 0.000 1.224 164 D CA 0.159 54.246 54.000 0.145 0.000 0.894 164 D CB 2.141 43.023 40.800 0.137 0.000 1.127 164 D HN -0.132 nan 8.370 nan 0.000 0.487 165 V N 3.957 123.921 119.914 0.084 0.000 2.427 165 V HA -0.202 3.919 4.120 0.001 0.000 0.248 165 V C 2.462 178.573 176.094 0.028 0.000 1.051 165 V CA 1.575 63.904 62.300 0.049 0.000 1.048 165 V CB -0.388 31.459 31.823 0.039 0.000 0.666 165 V HN 0.636 nan 8.190 nan 0.000 0.456 166 T N 0.632 115.215 114.554 0.048 0.000 2.622 166 T HA -0.202 4.149 4.350 0.001 0.000 0.266 166 T C 2.008 176.783 174.700 0.126 0.000 1.047 166 T CA 1.908 64.060 62.100 0.087 0.000 1.159 166 T CB -0.444 68.492 68.868 0.112 0.000 0.863 166 T HN 0.564 nan 8.240 nan 0.000 0.422 167 A N 0.731 123.588 122.820 0.061 0.000 2.067 167 A HA 0.060 4.380 4.320 0.001 0.000 0.219 167 A C 2.159 179.613 177.584 -0.217 0.000 1.158 167 A CA 1.020 53.039 52.037 -0.030 0.000 0.661 167 A CB -0.530 18.459 19.000 -0.019 0.000 0.801 167 A HN 0.439 nan 8.150 nan 0.000 0.452 168 L N -1.446 119.683 121.223 -0.156 0.000 2.270 168 L HA 0.045 4.386 4.340 0.001 0.000 0.210 168 L C 2.134 178.949 176.870 -0.092 0.000 1.104 168 L CA 1.552 56.282 54.840 -0.183 0.000 0.804 168 L CB -0.739 41.308 42.059 -0.020 0.000 0.937 168 L HN 0.347 nan 8.230 nan 0.000 0.450 169 C N -0.381 118.887 119.300 -0.053 0.000 2.476 169 C HA -0.072 4.388 4.460 0.001 0.000 0.278 169 C C 2.553 177.508 174.990 -0.059 0.000 1.274 169 C CA 0.836 59.806 59.018 -0.081 0.000 1.713 169 C CB -1.113 26.535 27.740 -0.153 0.000 2.039 169 C HN 0.664 nan 8.230 nan 0.000 0.484 170 H N 0.703 119.742 119.070 -0.051 0.000 2.353 170 H HA -0.184 4.373 4.556 0.001 0.000 0.298 170 H C 2.234 177.551 175.328 -0.018 0.000 1.103 170 H CA 2.222 58.279 56.048 0.016 0.000 1.293 170 H CB -0.056 29.704 29.762 -0.003 0.000 1.372 170 H HN 0.312 nan 8.280 nan 0.000 0.501 171 K N 0.670 121.059 120.400 -0.018 0.000 2.009 171 K HA -0.107 4.213 4.320 0.001 0.000 0.210 171 K C 1.935 178.336 176.600 -0.331 0.000 1.049 171 K CA 1.464 57.633 56.287 -0.196 0.000 0.929 171 K CB -0.243 32.121 32.500 -0.227 0.000 0.714 171 K HN 0.237 nan 8.250 nan 0.000 0.440 172 I N 0.219 120.716 120.570 -0.123 0.000 2.248 172 I HA -0.291 3.880 4.170 0.001 0.000 0.248 172 I C 2.138 178.296 176.117 0.068 0.000 1.107 172 I CA 1.110 62.440 61.300 0.051 0.000 1.373 172 I CB -0.658 37.413 38.000 0.118 0.000 1.055 172 I HN 0.130 nan 8.210 nan 0.000 0.418 173 F N 2.185 122.046 119.950 -0.147 0.000 2.046 173 F HA -0.206 4.321 4.527 0.001 0.000 0.297 173 F C 2.272 177.939 175.800 -0.222 0.000 1.123 173 F CA 1.548 59.438 58.000 -0.184 0.000 1.199 173 F CB -0.794 38.121 39.000 -0.141 0.000 0.972 173 F HN -0.106 nan 8.300 nan 0.000 0.474 174 L N 0.289 121.424 121.223 -0.147 0.000 1.997 174 L HA -0.313 4.027 4.340 0.001 0.000 0.216 174 L C 2.605 179.401 176.870 -0.123 0.000 1.074 174 L CA 2.389 57.164 54.840 -0.108 0.000 0.763 174 L CB -1.516 40.522 42.059 -0.035 0.000 0.890 174 L HN 0.291 nan 8.230 nan 0.000 0.434 175 H N -1.046 117.948 119.070 -0.127 0.000 2.387 175 H HA -0.150 4.406 4.556 0.001 0.000 0.299 175 H C 2.200 177.296 175.328 -0.387 0.000 1.099 175 H CA 1.337 57.225 56.048 -0.267 0.000 1.315 175 H CB -0.222 29.315 29.762 -0.375 0.000 1.380 175 H HN 0.482 nan 8.280 nan 0.000 0.513 176 I N -1.569 118.843 120.570 -0.264 0.000 2.493 176 I HA -0.159 4.012 4.170 0.001 0.000 0.254 176 I C 1.740 177.490 176.117 -0.610 0.000 1.160 176 I CA 1.364 62.488 61.300 -0.293 0.000 1.445 176 I CB -0.498 37.516 38.000 0.025 0.000 1.086 176 I HN 0.190 nan 8.210 nan 0.000 0.433 177 H N 1.777 120.404 119.070 -0.739 0.000 2.319 177 H HA -0.093 4.464 4.556 0.001 0.000 0.297 177 H C 2.203 177.244 175.328 -0.477 0.000 1.097 177 H CA 1.512 56.999 56.048 -0.936 0.000 1.285 177 H CB -0.269 29.089 29.762 -0.673 0.000 1.368 177 H HN 0.527 nan 8.280 nan 0.000 0.495 178 G N -0.936 107.756 108.800 -0.180 0.000 3.327 178 G HA2 0.113 4.074 3.960 0.001 0.000 0.240 178 G HA3 0.113 4.074 3.960 0.001 0.000 0.240 178 G C 0.891 175.708 174.900 -0.139 0.000 1.222 178 G CA 0.074 45.100 45.100 -0.124 0.000 0.871 178 G HN 0.166 nan 8.290 nan 0.000 0.525 179 L N -0.101 121.011 121.223 -0.185 0.000 2.638 179 L HA 0.512 4.853 4.340 0.001 0.000 0.195 179 L C 0.719 177.480 176.870 -0.182 0.000 1.065 179 L CA 0.450 55.171 54.840 -0.198 0.000 0.859 179 L CB 0.323 42.218 42.059 -0.274 0.000 1.269 179 L HN 0.184 nan 8.230 nan 0.000 0.484 180 I N -2.305 118.127 120.570 -0.231 0.000 2.797 180 I HA 0.459 4.630 4.170 0.001 0.000 0.307 180 I C -0.409 175.785 176.117 0.129 0.000 1.033 180 I CA -0.569 60.672 61.300 -0.099 0.000 1.071 180 I CB 1.719 39.559 38.000 -0.266 0.000 1.255 180 I HN -0.035 nan 8.210 nan 0.000 0.445 181 S N 3.122 118.924 115.700 0.170 0.000 2.448 181 S HA 0.822 5.293 4.470 0.001 0.000 0.320 181 S C -0.425 174.279 174.600 0.173 0.000 1.071 181 S CA -0.154 58.167 58.200 0.202 0.000 1.113 181 S CB 0.029 63.289 63.200 0.100 0.000 0.972 181 S HN 1.035 nan 8.310 nan 0.000 0.465 182 A N 3.608 126.486 122.820 0.096 0.000 2.610 182 A HA 0.532 4.853 4.320 0.001 0.000 0.291 182 A C 0.138 177.529 177.584 -0.321 0.000 1.086 182 A CA -0.589 51.366 52.037 -0.137 0.000 0.677 182 A CB 0.773 19.734 19.000 -0.064 0.000 1.278 182 A HN 0.661 nan 8.150 nan 0.000 0.414 183 D N -0.118 120.161 120.400 -0.201 0.000 2.091 183 D HA 0.025 4.666 4.640 0.001 0.000 0.199 183 D C 0.467 176.679 176.300 -0.146 0.000 0.980 183 D CA 1.365 55.312 54.000 -0.089 0.000 0.831 183 D CB 0.194 41.032 40.800 0.064 0.000 0.987 183 D HN 0.442 nan 8.370 nan 0.000 0.460 184 R N -0.276 120.081 120.500 -0.238 0.000 2.599 184 R HA 0.395 4.736 4.340 0.001 0.000 0.295 184 R C -1.325 174.814 176.300 -0.268 0.000 0.963 184 R CA -0.651 55.320 56.100 -0.215 0.000 0.883 184 R CB 1.646 31.779 30.300 -0.280 0.000 1.171 184 R HN 0.117 nan 8.270 nan 0.000 0.450 185 Y N 0.051 120.374 120.300 0.038 0.000 2.485 185 Y HA 0.435 4.986 4.550 0.001 0.000 0.345 185 Y C 0.258 176.246 175.900 0.147 0.000 0.998 185 Y CA -0.472 57.674 58.100 0.078 0.000 1.059 185 Y CB 2.547 40.978 38.460 -0.048 0.000 1.234 185 Y HN 0.682 nan 8.280 nan 0.000 0.461 186 S N 2.226 118.114 115.700 0.314 0.000 2.550 186 S HA 0.780 5.251 4.470 0.001 0.000 0.270 186 S C -1.992 172.595 174.600 -0.021 0.000 1.145 186 S CA -0.837 57.426 58.200 0.105 0.000 0.852 186 S CB 1.881 65.170 63.200 0.147 0.000 1.119 186 S HN 0.743 nan 8.310 nan 0.000 0.465 187 L N 1.206 122.198 121.223 -0.385 0.000 2.408 187 L HA 0.885 5.225 4.340 0.001 0.000 0.268 187 L C -2.146 174.367 176.870 -0.595 0.000 0.986 187 L CA -0.528 54.120 54.840 -0.320 0.000 0.820 187 L CB 1.519 43.462 42.059 -0.193 0.000 1.303 187 L HN 0.813 nan 8.230 nan 0.000 0.411 188 F N 4.897 124.812 119.950 -0.058 0.000 2.507 188 F HA 0.565 5.093 4.527 0.001 0.000 0.325 188 F C -0.717 175.035 175.800 -0.080 0.000 1.116 188 F CA -0.656 57.298 58.000 -0.076 0.000 0.930 188 F CB 2.130 41.096 39.000 -0.056 0.000 1.146 188 F HN 0.338 nan 8.300 nan 0.000 0.447 189 L N 5.053 126.312 121.223 0.061 0.000 2.262 189 L HA 0.533 4.874 4.340 0.001 0.000 0.288 189 L C -0.445 176.417 176.870 -0.015 0.000 1.035 189 L CA -0.539 54.299 54.840 -0.003 0.000 0.820 189 L CB 0.907 42.924 42.059 -0.070 0.000 1.204 189 L HN 0.370 nan 8.230 nan 0.000 0.424 190 V N 4.663 124.593 119.914 0.027 0.000 2.928 190 V HA -0.011 4.110 4.120 0.001 0.000 0.307 190 V C 0.537 176.561 176.094 -0.117 0.000 1.105 190 V CA 0.310 62.628 62.300 0.031 0.000 1.223 190 V CB 0.413 32.308 31.823 0.120 0.000 0.930 190 V HN 0.995 nan 8.190 nan 0.000 0.499 191 C N 2.931 122.089 119.300 -0.237 0.000 3.336 191 C HA 0.869 5.330 4.460 0.001 0.000 0.352 191 C C -0.215 174.760 174.990 -0.025 0.000 1.567 191 C CA -0.743 58.075 59.018 -0.334 0.000 1.328 191 C CB 1.938 29.103 27.740 -0.958 0.000 1.922 191 C HN 0.992 nan 8.230 nan 0.000 0.439 192 E N 0.464 120.775 120.200 0.184 0.000 2.478 192 E HA 0.410 4.761 4.350 0.001 0.000 0.293 192 E C -2.171 174.557 176.600 0.213 0.000 1.011 192 E CA -0.145 56.379 56.400 0.207 0.000 0.834 192 E CB 1.142 30.875 29.700 0.054 0.000 1.226 192 E HN 0.821 nan 8.360 nan 0.000 0.419 193 D N 1.467 121.959 120.400 0.154 0.000 2.449 193 D HA 0.291 4.931 4.640 0.001 0.000 0.250 193 D C 0.671 177.008 176.300 0.062 0.000 1.050 193 D CA -0.407 53.655 54.000 0.103 0.000 1.024 193 D CB 0.950 41.773 40.800 0.038 0.000 1.218 193 D HN 0.310 nan 8.370 nan 0.000 0.566 194 S N -0.165 115.574 115.700 0.065 0.000 2.413 194 S HA -0.216 4.255 4.470 0.001 0.000 0.237 194 S C 1.591 176.212 174.600 0.034 0.000 1.044 194 S CA 1.602 59.839 58.200 0.061 0.000 1.024 194 S CB -0.525 62.720 63.200 0.075 0.000 0.829 194 S HN 0.522 nan 8.310 nan 0.000 0.475 195 S N 1.305 117.015 115.700 0.016 0.000 2.593 195 S HA 0.171 4.642 4.470 0.001 0.000 0.217 195 S C 0.500 175.086 174.600 -0.024 0.000 0.966 195 S CA -0.144 58.053 58.200 -0.004 0.000 0.914 195 S CB -0.304 62.886 63.200 -0.016 0.000 0.776 195 S HN 0.613 nan 8.310 nan 0.000 0.523 196 N N 1.124 119.811 118.700 -0.022 0.000 2.882 196 N HA -0.119 4.622 4.740 0.001 0.000 0.249 196 N C -1.710 173.742 175.510 -0.097 0.000 1.079 196 N CA 0.407 53.425 53.050 -0.053 0.000 0.800 196 N CB -0.978 37.473 38.487 -0.060 0.000 1.124 196 N HN 0.356 nan 8.380 nan 0.000 0.557 197 D N 1.824 122.179 120.400 -0.075 0.000 2.359 197 D HA 0.211 4.852 4.640 0.001 0.000 0.230 197 D C 0.311 176.583 176.300 -0.047 0.000 1.118 197 D CA 0.077 54.014 54.000 -0.105 0.000 0.844 197 D CB 1.020 41.763 40.800 -0.094 0.000 1.059 197 D HN 0.093 nan 8.370 nan 0.000 0.493 198 K N 2.205 122.499 120.400 -0.175 0.000 2.298 198 K HA 0.257 4.578 4.320 0.001 0.000 0.280 198 K C 0.104 176.945 176.600 0.402 0.000 1.032 198 K CA -0.397 55.860 56.287 -0.051 0.000 0.958 198 K CB 0.653 32.709 32.500 -0.739 0.000 0.978 198 K HN 0.263 nan 8.250 nan 0.000 0.472 199 F N 0.997 121.017 119.950 0.117 0.000 2.629 199 F HA 0.601 5.129 4.527 0.001 0.000 0.386 199 F C -0.483 175.468 175.800 0.251 0.000 1.135 199 F CA -1.815 56.320 58.000 0.226 0.000 1.116 199 F CB 0.084 39.148 39.000 0.108 0.000 1.426 199 F HN 0.059 nan 8.300 nan 0.000 0.501 200 L N 1.767 123.131 121.223 0.236 0.000 2.342 200 L HA 0.618 4.959 4.340 0.001 0.000 0.271 200 L C -0.698 176.181 176.870 0.016 0.000 1.008 200 L CA -0.635 54.226 54.840 0.036 0.000 0.818 200 L CB 2.100 44.159 42.059 -0.000 0.000 1.296 200 L HN 0.679 nan 8.230 nan 0.000 0.427 201 I N 0.860 121.418 120.570 -0.020 0.000 3.002 201 I HA 0.599 4.769 4.170 0.001 0.000 0.310 201 I C -0.610 175.551 176.117 0.074 0.000 1.087 201 I CA -0.225 61.076 61.300 0.003 0.000 1.017 201 I CB 2.488 40.410 38.000 -0.130 0.000 1.226 201 I HN 0.729 nan 8.210 nan 0.000 0.443 202 S N 4.114 119.814 115.700 -0.001 0.000 2.548 202 S HA 0.529 5.000 4.470 0.001 0.000 0.278 202 S C -0.566 173.912 174.600 -0.203 0.000 1.150 202 S CA -0.594 57.494 58.200 -0.186 0.000 0.907 202 S CB 1.723 64.646 63.200 -0.461 0.000 1.108 202 S HN 0.772 nan 8.310 nan 0.000 0.459 203 R N 1.989 122.330 120.500 -0.265 0.000 2.541 203 R HA 0.413 4.754 4.340 0.001 0.000 0.332 203 R C -0.827 175.304 176.300 -0.282 0.000 0.951 203 R CA 0.146 56.126 56.100 -0.199 0.000 1.136 203 R CB 0.564 30.775 30.300 -0.150 0.000 1.449 203 R HN 0.599 nan 8.270 nan 0.000 0.531 204 L N 0.983 121.905 121.223 -0.502 0.000 2.324 204 L HA 0.509 4.849 4.340 0.001 0.000 0.274 204 L C -1.093 175.361 176.870 -0.693 0.000 1.012 204 L CA -0.492 53.845 54.840 -0.839 0.000 0.859 204 L CB 1.128 42.218 42.059 -1.616 0.000 1.224 204 L HN -0.058 nan 8.230 nan 0.000 0.429 205 F N 2.235 121.935 119.950 -0.416 0.000 2.991 205 F HA 0.262 4.790 4.527 0.001 0.000 0.355 205 F C -0.490 175.347 175.800 0.062 0.000 1.262 205 F CA -0.853 57.050 58.000 -0.161 0.000 1.127 205 F CB 1.346 40.255 39.000 -0.153 0.000 1.447 205 F HN 0.390 nan 8.300 nan 0.000 0.584 206 D N 5.428 125.819 120.400 -0.015 0.000 2.402 206 D HA 0.009 4.650 4.640 0.001 0.000 0.268 206 D C 1.536 177.605 176.300 -0.384 0.000 1.294 206 D CA 0.468 54.422 54.000 -0.076 0.000 0.945 206 D CB 1.349 42.139 40.800 -0.016 0.000 1.112 206 D HN 0.448 nan 8.370 nan 0.000 0.517 207 V N 1.086 120.929 119.914 -0.119 0.000 3.380 207 V HA 0.078 4.199 4.120 0.001 0.000 0.268 207 V C 1.276 177.330 176.094 -0.067 0.000 1.168 207 V CA 0.322 62.578 62.300 -0.074 0.000 1.156 207 V CB -1.083 30.783 31.823 0.072 0.000 0.785 207 V HN 0.577 nan 8.190 nan 0.000 0.487 219 N N -1.085 117.625 118.700 0.017 0.000 2.455 219 N HA 0.660 5.401 4.740 0.001 0.000 0.278 219 N C -1.964 173.542 175.510 -0.007 0.000 1.291 219 N CA -0.442 52.613 53.050 0.008 0.000 0.780 219 N CB 2.722 41.219 38.487 0.017 0.000 1.520 219 N HN 0.395 nan 8.380 nan 0.000 0.486 220 C N 2.885 122.174 119.300 -0.019 0.000 2.887 220 C HA 0.428 4.889 4.460 0.001 0.000 0.379 220 C C -0.429 174.538 174.990 -0.040 0.000 1.064 220 C CA -0.610 58.386 59.018 -0.037 0.000 1.282 220 C CB -1.301 26.425 27.740 -0.023 0.000 1.749 220 C HN 0.713 nan 8.230 nan 0.000 0.489 221 I N 4.169 124.689 120.570 -0.084 0.000 3.141 221 I HA 0.130 4.301 4.170 0.001 0.000 0.295 221 I C 0.649 176.774 176.117 0.013 0.000 1.252 221 I CA 1.387 62.643 61.300 -0.073 0.000 1.406 221 I CB 0.352 38.268 38.000 -0.141 0.000 1.333 221 I HN 0.740 nan 8.210 nan 0.000 0.594 222 R N 5.525 126.041 120.500 0.027 0.000 2.542 222 R HA 0.502 4.842 4.340 0.001 0.000 0.284 222 R C -2.306 174.031 176.300 0.062 0.000 1.167 222 R CA -0.568 55.589 56.100 0.096 0.000 1.000 222 R CB 0.787 31.178 30.300 0.150 0.000 1.229 222 R HN 0.551 nan 8.270 nan 0.000 0.416 223 L N 3.536 124.791 121.223 0.052 0.000 2.346 223 L HA 0.538 4.879 4.340 0.001 0.000 0.274 223 L C 0.281 177.200 176.870 0.082 0.000 1.007 223 L CA -1.227 53.606 54.840 -0.011 0.000 0.818 223 L CB 1.865 43.829 42.059 -0.157 0.000 1.284 223 L HN 0.659 nan 8.230 nan 0.000 0.424 224 E N 0.969 121.206 120.200 0.061 0.000 2.385 224 E HA -0.026 4.325 4.350 0.001 0.000 0.254 224 E C 0.536 177.207 176.600 0.119 0.000 1.228 224 E CA -0.345 56.132 56.400 0.127 0.000 0.956 224 E CB 1.153 30.898 29.700 0.074 0.000 1.116 224 E HN 0.717 nan 8.360 nan 0.000 0.507 225 W N 0.903 122.206 121.300 0.005 0.000 2.409 225 W HA -0.104 4.557 4.660 0.001 0.000 0.299 225 W C 0.875 177.383 176.519 -0.018 0.000 1.203 225 W CA 1.269 58.616 57.345 0.004 0.000 1.298 225 W CB 0.247 29.711 29.460 0.006 0.000 1.127 225 W HN 0.381 nan 8.180 nan 0.000 0.528 226 N N 0.640 119.235 118.700 -0.176 0.000 2.200 226 N HA 0.037 4.777 4.740 0.001 0.000 0.224 226 N C -0.215 175.222 175.510 -0.121 0.000 1.179 226 N CA 0.137 53.031 53.050 -0.259 0.000 0.877 226 N CB -0.029 38.410 38.487 -0.081 0.000 1.072 226 N HN -0.303 nan 8.380 nan 0.000 0.519 227 K N 0.510 120.845 120.400 -0.108 0.000 2.180 227 K HA 0.499 4.820 4.320 0.001 0.000 0.251 227 K C 0.819 177.355 176.600 -0.108 0.000 1.014 227 K CA 0.411 56.651 56.287 -0.079 0.000 0.913 227 K CB -0.229 32.233 32.500 -0.063 0.000 1.008 227 K HN 0.281 nan 8.250 nan 0.000 0.490 228 G N 0.627 109.380 108.800 -0.078 0.000 2.819 228 G HA2 -0.237 3.724 3.960 0.001 0.000 0.682 228 G HA3 -0.237 3.724 3.960 0.001 0.000 0.682 228 G C 1.088 175.959 174.900 -0.048 0.000 1.481 228 G CA -0.229 44.826 45.100 -0.075 0.000 0.904 228 G HN 0.471 nan 8.290 nan 0.000 0.563 229 I N 0.600 121.158 120.570 -0.020 0.000 2.065 229 I HA -0.310 3.861 4.170 0.001 0.000 0.236 229 I C 3.146 179.238 176.117 -0.042 0.000 1.028 229 I CA 2.989 64.285 61.300 -0.007 0.000 1.299 229 I CB -1.427 36.585 38.000 0.020 0.000 1.015 229 I HN 0.960 nan 8.210 nan 0.000 0.396 230 V N 1.035 120.877 119.914 -0.121 0.000 2.219 230 V HA -0.204 3.916 4.120 0.001 0.000 0.248 230 V C 2.453 178.380 176.094 -0.279 0.000 1.053 230 V CA 2.278 64.452 62.300 -0.209 0.000 1.009 230 V CB -2.018 29.556 31.823 -0.415 0.000 0.636 230 V HN 0.510 nan 8.190 nan 0.000 0.445 231 G N -0.861 107.728 108.800 -0.353 0.000 2.581 231 G HA2 -0.395 3.566 3.960 0.001 0.000 0.223 231 G HA3 -0.395 3.566 3.960 0.001 0.000 0.223 231 G C 1.408 176.022 174.900 -0.478 0.000 1.094 231 G CA 1.656 46.479 45.100 -0.462 0.000 0.736 231 G HN 0.887 nan 8.290 nan 0.000 0.588 232 H N -0.527 118.348 119.070 -0.326 0.000 2.355 232 H HA 0.088 4.645 4.556 0.001 0.000 0.303 232 H C 2.610 177.805 175.328 -0.223 0.000 1.061 232 H CA 1.532 57.428 56.048 -0.253 0.000 1.368 232 H CB -0.159 29.513 29.762 -0.149 0.000 1.412 232 H HN 0.123 nan 8.280 nan 0.000 0.523 233 V N 0.529 120.369 119.914 -0.123 0.000 2.490 233 V HA -0.151 3.970 4.120 0.001 0.000 0.250 233 V C 2.218 178.189 176.094 -0.205 0.000 1.061 233 V CA 1.814 64.039 62.300 -0.126 0.000 1.064 233 V CB -1.263 30.535 31.823 -0.041 0.000 0.670 233 V HN 0.591 nan 8.190 nan 0.000 0.461 234 A N 0.981 123.620 122.820 -0.301 0.000 1.863 234 A HA -0.190 4.131 4.320 0.001 0.000 0.218 234 A C 2.524 179.899 177.584 -0.350 0.000 1.233 234 A CA 3.327 55.133 52.037 -0.386 0.000 0.655 234 A CB -1.528 17.017 19.000 -0.758 0.000 0.839 234 A HN 1.228 nan 8.150 nan 0.000 0.454 235 A N -2.080 120.382 122.820 -0.596 0.000 2.067 235 A HA 0.270 4.591 4.320 0.001 0.000 0.217 235 A C 1.950 179.458 177.584 -0.127 0.000 1.156 235 A CA 1.184 53.047 52.037 -0.290 0.000 0.683 235 A CB -0.197 18.479 19.000 -0.541 0.000 0.808 235 A HN 0.456 nan 8.150 nan 0.000 0.455 236 L N -1.273 119.780 121.223 -0.283 0.000 2.513 236 L HA 0.168 4.508 4.340 0.001 0.000 0.222 236 L C 1.486 178.300 176.870 -0.093 0.000 1.096 236 L CA 1.307 56.031 54.840 -0.194 0.000 0.857 236 L CB -0.920 40.961 42.059 -0.296 0.000 1.026 236 L HN 0.557 nan 8.230 nan 0.000 0.469 237 G N 2.026 110.770 108.800 -0.093 0.000 2.421 237 G HA2 -0.257 3.704 3.960 0.001 0.000 0.300 237 G HA3 -0.257 3.704 3.960 0.001 0.000 0.300 237 G C 0.128 175.003 174.900 -0.042 0.000 0.974 237 G CA 0.440 45.508 45.100 -0.053 0.000 1.062 237 G HN 0.453 nan 8.290 nan 0.000 0.514 238 E N 0.019 120.194 120.200 -0.042 0.000 2.277 238 E HA 0.446 4.797 4.350 0.001 0.000 0.266 238 E C -2.457 174.141 176.600 -0.002 0.000 0.901 238 E CA -1.909 54.483 56.400 -0.013 0.000 0.782 238 E CB 2.635 32.339 29.700 0.007 0.000 1.228 238 E HN 0.190 nan 8.360 nan 0.000 0.424 239 P HA 0.282 nan 4.420 nan 0.000 0.278 239 P C -0.586 176.735 177.300 0.034 0.000 1.238 239 P CA -0.318 62.790 63.100 0.012 0.000 0.794 239 P CB 0.835 32.543 31.700 0.014 0.000 0.955 240 L N 2.734 123.981 121.223 0.040 0.000 2.319 240 L HA 0.416 4.757 4.340 0.001 0.000 0.281 240 L C 0.460 177.364 176.870 0.057 0.000 1.005 240 L CA -0.561 54.307 54.840 0.048 0.000 0.828 240 L CB 1.235 43.321 42.059 0.044 0.000 1.227 240 L HN 0.332 nan 8.230 nan 0.000 0.415 241 N N 4.982 123.721 118.700 0.066 0.000 2.546 241 N HA 0.419 5.160 4.740 0.001 0.000 0.238 241 N C -1.095 174.474 175.510 0.100 0.000 0.984 241 N CA -0.219 52.889 53.050 0.096 0.000 0.935 241 N CB 0.871 39.418 38.487 0.100 0.000 1.122 241 N HN 0.517 nan 8.380 nan 0.000 0.510 242 I N 4.446 125.084 120.570 0.114 0.000 2.330 242 I HA 0.167 4.338 4.170 0.001 0.000 0.289 242 I C 1.429 177.579 176.117 0.056 0.000 1.001 242 I CA -0.486 60.851 61.300 0.063 0.000 1.193 242 I CB 1.372 39.383 38.000 0.017 0.000 1.345 242 I HN 0.448 nan 8.210 nan 0.000 0.461 243 K N 3.922 124.344 120.400 0.037 0.000 2.021 243 K HA 0.068 4.389 4.320 0.001 0.000 0.205 243 K C 0.419 177.020 176.600 0.001 0.000 1.047 243 K CA 0.599 56.898 56.287 0.020 0.000 0.943 243 K CB 0.161 32.674 32.500 0.022 0.000 0.725 243 K HN 0.439 nan 8.250 nan 0.000 0.439 244 D N -0.610 119.799 120.400 0.014 0.000 2.375 244 D HA 0.299 4.939 4.640 0.001 0.000 0.247 244 D C -0.060 176.247 176.300 0.012 0.000 1.061 244 D CA -0.302 53.715 54.000 0.028 0.000 0.834 244 D CB 2.158 42.997 40.800 0.065 0.000 1.247 244 D HN 0.142 nan 8.370 nan 0.000 0.489 245 A N 3.414 126.201 122.820 -0.056 0.000 1.970 245 A HA -0.132 4.189 4.320 0.001 0.000 0.216 245 A C 1.347 178.861 177.584 -0.116 0.000 1.170 245 A CA 0.853 52.700 52.037 -0.315 0.000 0.645 245 A CB -0.528 17.974 19.000 -0.829 0.000 0.816 245 A HN 0.696 nan 8.150 nan 0.000 0.447 246 Y N 1.022 121.396 120.300 0.123 0.000 2.632 246 Y HA -0.058 4.493 4.550 0.001 0.000 0.301 246 Y C 1.988 177.991 175.900 0.173 0.000 1.172 246 Y CA 1.047 59.317 58.100 0.284 0.000 1.328 246 Y CB 0.209 38.782 38.460 0.189 0.000 1.016 246 Y HN 0.442 nan 8.280 nan 0.000 0.529 247 E N -0.729 119.589 120.200 0.196 0.000 2.206 247 E HA -0.022 4.329 4.350 0.001 0.000 0.195 247 E C 0.009 176.664 176.600 0.092 0.000 0.935 247 E CA 0.165 56.640 56.400 0.126 0.000 0.875 247 E CB -0.396 29.357 29.700 0.088 0.000 0.841 247 E HN 0.307 nan 8.360 nan 0.000 0.477 248 D N 3.437 123.884 120.400 0.079 0.000 2.426 248 D HA -0.025 4.616 4.640 0.001 0.000 0.261 248 D C -1.611 174.732 176.300 0.073 0.000 1.245 248 D CA -1.058 52.976 54.000 0.056 0.000 0.917 248 D CB 1.109 41.931 40.800 0.036 0.000 1.123 248 D HN -0.175 nan 8.370 nan 0.000 0.508 249 P HA -0.278 nan 4.420 nan 0.000 0.226 249 P C 0.919 178.219 177.300 0.000 0.000 1.154 249 P CA 1.566 64.668 63.100 0.004 0.000 0.918 249 P CB 0.180 31.864 31.700 -0.027 0.000 0.790 250 R N -2.551 117.948 120.500 -0.002 0.000 2.189 250 R HA 0.093 4.433 4.340 0.001 0.000 0.218 250 R C 1.189 177.517 176.300 0.046 0.000 1.074 250 R CA -0.023 56.064 56.100 -0.022 0.000 0.991 250 R CB -0.629 29.629 30.300 -0.069 0.000 0.883 250 R HN 0.247 nan 8.270 nan 0.000 0.457 251 F N 1.326 121.222 119.950 -0.090 0.000 2.496 251 F HA 0.018 4.546 4.527 0.001 0.000 0.344 251 F C 0.261 175.997 175.800 -0.107 0.000 1.155 251 F CA -0.038 57.897 58.000 -0.109 0.000 1.302 251 F CB 0.512 39.417 39.000 -0.157 0.000 1.159 251 F HN 0.012 nan 8.300 nan 0.000 0.595 252 N N 3.247 121.360 118.700 -0.978 0.000 2.264 252 N HA 0.535 5.275 4.740 0.001 0.000 0.288 252 N C -0.961 173.797 175.510 -1.253 0.000 1.094 252 N CA -0.485 52.011 53.050 -0.923 0.000 0.817 252 N CB 2.037 40.297 38.487 -0.377 0.000 1.604 252 N HN 0.632 nan 8.380 nan 0.000 0.473 253 A N 1.685 124.028 122.820 -0.794 0.000 2.348 253 A HA 0.153 4.474 4.320 0.001 0.000 0.224 253 A C 1.399 178.908 177.584 -0.125 0.000 1.227 253 A CA -0.176 51.584 52.037 -0.462 0.000 0.885 253 A CB -0.355 18.581 19.000 -0.106 0.000 0.933 253 A HN 0.885 nan 8.150 nan 0.000 0.506 254 E N -0.099 120.018 120.200 -0.139 0.000 2.208 254 E HA -0.209 4.141 4.350 0.001 0.000 0.202 254 E C 1.464 178.072 176.600 0.014 0.000 1.014 254 E CA 1.889 58.263 56.400 -0.044 0.000 0.819 254 E CB 0.019 29.689 29.700 -0.050 0.000 0.735 254 E HN 0.494 nan 8.360 nan 0.000 0.469 255 V N 0.217 120.149 119.914 0.031 0.000 2.795 255 V HA -0.096 4.025 4.120 0.001 0.000 0.243 255 V C 1.590 177.770 176.094 0.143 0.000 1.069 255 V CA 0.913 63.265 62.300 0.087 0.000 1.089 255 V CB -0.233 31.652 31.823 0.103 0.000 0.756 255 V HN 0.040 nan 8.190 nan 0.000 0.471 256 D N 0.668 121.186 120.400 0.198 0.000 2.126 256 D HA -0.229 4.412 4.640 0.001 0.000 0.190 256 D C 2.290 178.714 176.300 0.206 0.000 1.001 256 D CA 1.747 55.917 54.000 0.284 0.000 0.841 256 D CB -0.149 40.892 40.800 0.402 0.000 0.949 256 D HN 0.485 nan 8.370 nan 0.000 0.446 257 Q N -0.185 119.710 119.800 0.158 0.000 2.020 257 Q HA -0.073 4.268 4.340 0.001 0.000 0.202 257 Q C 2.506 178.559 176.000 0.088 0.000 0.982 257 Q CA 0.844 56.715 55.803 0.112 0.000 0.838 257 Q CB -0.149 28.640 28.738 0.085 0.000 0.899 257 Q HN 0.349 nan 8.270 nan 0.000 0.423 258 I N 0.473 121.089 120.570 0.078 0.000 2.502 258 I HA -0.260 3.911 4.170 0.001 0.000 0.258 258 I C 2.091 178.253 176.117 0.075 0.000 1.172 258 I CA 1.568 62.907 61.300 0.065 0.000 1.430 258 I CB -0.302 37.732 38.000 0.057 0.000 1.086 258 I HN 0.422 nan 8.210 nan 0.000 0.440 259 T N -4.782 109.832 114.554 0.101 0.000 2.980 259 T HA 0.384 4.735 4.350 0.001 0.000 0.252 259 T C 1.418 176.194 174.700 0.126 0.000 0.962 259 T CA 0.531 62.697 62.100 0.110 0.000 0.932 259 T CB 1.148 70.092 68.868 0.126 0.000 1.188 259 T HN 0.362 nan 8.240 nan 0.000 0.500 260 G N 0.474 109.358 108.800 0.140 0.000 2.195 260 G HA2 -0.222 3.738 3.960 0.001 0.000 0.224 260 G HA3 -0.222 3.738 3.960 0.001 0.000 0.224 260 G C -0.114 174.859 174.900 0.121 0.000 0.990 260 G CA -0.125 45.040 45.100 0.109 0.000 0.639 260 G HN 0.675 nan 8.290 nan 0.000 0.514 261 Y N 1.521 121.862 120.300 0.069 0.000 2.683 261 Y HA 0.380 4.931 4.550 0.001 0.000 0.340 261 Y C 0.836 176.805 175.900 0.115 0.000 1.245 261 Y CA 1.104 59.249 58.100 0.075 0.000 1.485 261 Y CB 0.660 39.165 38.460 0.075 0.000 1.328 261 Y HN 0.263 nan 8.280 nan 0.000 0.603 262 K N 3.712 124.025 120.400 -0.145 0.000 2.404 262 K HA 0.310 4.631 4.320 0.001 0.000 0.257 262 K C -0.787 175.924 176.600 0.185 0.000 1.026 262 K CA -0.394 55.961 56.287 0.114 0.000 0.951 262 K CB 0.628 33.144 32.500 0.026 0.000 1.203 262 K HN 0.591 nan 8.250 nan 0.000 0.446 263 T N 2.868 117.685 114.554 0.438 0.000 2.903 263 T HA 0.002 4.353 4.350 0.001 0.000 0.314 263 T C 0.394 175.163 174.700 0.115 0.000 1.078 263 T CA 0.134 62.377 62.100 0.239 0.000 1.114 263 T CB 1.145 70.010 68.868 -0.005 0.000 0.987 263 T HN 0.837 nan 8.240 nan 0.000 0.548 264 Q N 0.934 120.726 119.800 -0.013 0.000 1.962 264 Q HA 0.156 4.497 4.340 0.001 0.000 0.152 264 Q C -0.221 175.747 176.000 -0.053 0.000 0.582 264 Q CA 0.259 56.066 55.803 0.007 0.000 0.862 264 Q CB 0.252 28.984 28.738 -0.010 0.000 1.048 264 Q HN 0.704 nan 8.270 nan 0.000 0.288 265 S N -0.065 115.593 115.700 -0.071 0.000 2.568 265 S HA 0.839 5.309 4.470 0.001 0.000 0.293 265 S C -0.593 174.045 174.600 0.062 0.000 1.089 265 S CA -0.720 57.448 58.200 -0.054 0.000 0.945 265 S CB 1.797 64.887 63.200 -0.184 0.000 1.077 265 S HN 0.318 nan 8.310 nan 0.000 0.485 266 I N 1.817 122.505 120.570 0.197 0.000 2.571 266 I HA 0.267 4.438 4.170 0.001 0.000 0.286 266 I C -1.773 174.499 176.117 0.259 0.000 1.134 266 I CA -0.584 60.851 61.300 0.225 0.000 1.052 266 I CB 2.046 40.070 38.000 0.041 0.000 1.237 266 I HN 0.508 nan 8.210 nan 0.000 0.435 267 L N 7.260 128.571 121.223 0.147 0.000 2.262 267 L HA 0.481 4.822 4.340 0.001 0.000 0.288 267 L C -0.804 176.103 176.870 0.062 0.000 1.035 267 L CA -0.272 54.529 54.840 -0.065 0.000 0.820 267 L CB 0.973 42.689 42.059 -0.572 0.000 1.204 267 L HN 0.672 nan 8.230 nan 0.000 0.424 268 C N 7.245 126.589 119.300 0.073 0.000 2.301 268 C HA 0.734 5.195 4.460 0.001 0.000 0.323 268 C C -0.259 174.744 174.990 0.022 0.000 1.265 268 C CA -0.845 58.218 59.018 0.075 0.000 1.503 268 C CB 0.245 28.022 27.740 0.063 0.000 2.195 268 C HN 0.769 nan 8.230 nan 0.000 0.477 269 M N 7.930 127.505 119.600 -0.043 0.000 2.535 269 M HA 0.489 4.969 4.480 0.001 0.000 0.314 269 M C -2.535 173.687 176.300 -0.130 0.000 1.153 269 M CA -1.952 53.266 55.300 -0.135 0.000 0.924 269 M CB 1.978 34.360 32.600 -0.363 0.000 1.710 269 M HN 0.434 nan 8.290 nan 0.000 0.451 270 P HA 0.446 nan 4.420 nan 0.000 0.282 270 P C -0.999 176.244 177.300 -0.095 0.000 1.249 270 P CA -0.282 62.771 63.100 -0.079 0.000 0.806 270 P CB 0.950 32.614 31.700 -0.060 0.000 0.984 271 I N 2.820 123.350 120.570 -0.067 0.000 2.359 271 I HA 0.266 4.436 4.170 0.001 0.000 0.284 271 I C 0.294 176.385 176.117 -0.044 0.000 1.018 271 I CA -0.614 60.647 61.300 -0.064 0.000 1.173 271 I CB 0.874 38.842 38.000 -0.053 0.000 1.326 271 I HN 0.067 nan 8.210 nan 0.000 0.462 272 K N 5.253 125.622 120.400 -0.051 0.000 2.240 272 K HA 0.251 4.572 4.320 0.001 0.000 0.271 272 K C 0.089 176.655 176.600 -0.056 0.000 1.018 272 K CA -0.694 55.558 56.287 -0.058 0.000 0.874 272 K CB 0.684 33.146 32.500 -0.062 0.000 1.098 272 K HN 0.543 nan 8.250 nan 0.000 0.458 273 N N 1.467 120.128 118.700 -0.065 0.000 2.148 273 N HA -0.185 4.555 4.740 0.001 0.000 0.212 273 N C 0.881 176.352 175.510 -0.065 0.000 1.340 273 N CA 0.730 53.759 53.050 -0.035 0.000 0.882 273 N CB 0.258 38.668 38.487 -0.128 0.000 1.085 273 N HN 0.746 nan 8.380 nan 0.000 0.437 274 H N -2.233 116.805 119.070 -0.053 0.000 2.495 274 H HA 0.178 4.735 4.556 0.001 0.000 0.287 274 H C 1.337 176.636 175.328 -0.050 0.000 1.033 274 H CA 0.761 56.777 56.048 -0.054 0.000 1.307 274 H CB 0.053 29.792 29.762 -0.038 0.000 1.401 274 H HN 0.521 nan 8.280 nan 0.000 0.555 275 R N 0.395 120.463 120.500 -0.721 0.000 2.320 275 R HA 0.018 4.359 4.340 0.001 0.000 0.211 275 R C 0.017 176.165 176.300 -0.252 0.000 0.931 275 R CA 0.489 56.289 56.100 -0.500 0.000 1.071 275 R CB 0.162 30.166 30.300 -0.493 0.000 1.025 275 R HN 0.485 nan 8.270 nan 0.000 0.495 276 E N 0.302 120.382 120.200 -0.200 0.000 4.129 276 E HA -0.173 4.178 4.350 0.001 0.000 0.354 276 E C -0.988 175.549 176.600 -0.106 0.000 0.673 276 E CA 0.845 57.175 56.400 -0.118 0.000 1.347 276 E CB -0.661 28.987 29.700 -0.085 0.000 1.722 276 E HN 0.559 nan 8.360 nan 0.000 0.410 277 E N 0.709 120.821 120.200 -0.145 0.000 2.383 277 E HA 0.275 4.625 4.350 0.001 0.000 0.264 277 E C 0.158 176.705 176.600 -0.088 0.000 1.050 277 E CA -0.115 56.213 56.400 -0.119 0.000 0.896 277 E CB 1.343 30.937 29.700 -0.177 0.000 0.982 277 E HN -0.112 nan 8.360 nan 0.000 0.424 278 V N 3.257 123.159 119.914 -0.020 0.000 2.385 278 V HA -0.008 4.113 4.120 0.001 0.000 0.269 278 V C 0.998 177.113 176.094 0.036 0.000 1.043 278 V CA -0.082 62.230 62.300 0.020 0.000 0.906 278 V CB 1.022 32.895 31.823 0.082 0.000 0.995 278 V HN 0.705 nan 8.190 nan 0.000 0.467 279 V N 2.414 122.330 119.914 0.004 0.000 3.661 279 V HA 0.749 4.870 4.120 0.001 0.000 0.271 279 V C 0.640 176.754 176.094 0.033 0.000 1.315 279 V CA 0.884 63.191 62.300 0.012 0.000 1.072 279 V CB 0.179 32.002 31.823 -0.001 0.000 0.830 279 V HN 0.897 nan 8.190 nan 0.000 0.443 280 G N -0.907 107.913 108.800 0.033 0.000 2.523 280 G HA2 0.558 4.519 3.960 0.001 0.000 0.291 280 G HA3 0.558 4.519 3.960 0.001 0.000 0.291 280 G C -1.985 172.936 174.900 0.035 0.000 1.450 280 G CA -0.115 45.010 45.100 0.041 0.000 0.790 280 G HN 0.374 nan 8.290 nan 0.000 0.496 281 V N -0.177 119.789 119.914 0.087 0.000 2.709 281 V HA 0.883 5.004 4.120 0.001 0.000 0.308 281 V C 0.076 176.261 176.094 0.152 0.000 1.062 281 V CA -0.183 62.170 62.300 0.088 0.000 0.901 281 V CB 1.586 33.458 31.823 0.081 0.000 1.003 281 V HN 1.686 nan 8.190 nan 0.000 0.425 282 A N 4.220 127.077 122.820 0.062 0.000 2.414 282 A HA 0.947 5.267 4.320 0.001 0.000 0.306 282 A C -0.929 176.744 177.584 0.149 0.000 1.054 282 A CA -0.584 51.515 52.037 0.104 0.000 0.724 282 A CB 2.079 21.099 19.000 0.033 0.000 1.267 282 A HN 0.952 nan 8.150 nan 0.000 0.418 283 Q N 0.647 120.626 119.800 0.297 0.000 2.418 283 Q HA 0.794 5.134 4.340 0.001 0.000 0.282 283 Q C -1.311 174.878 176.000 0.315 0.000 1.044 283 Q CA -0.800 55.190 55.803 0.311 0.000 0.813 283 Q CB 2.185 31.076 28.738 0.254 0.000 1.428 283 Q HN 1.566 nan 8.270 nan 0.000 0.402 284 A N 2.594 125.535 122.820 0.202 0.000 2.343 284 A HA 0.742 5.062 4.320 0.001 0.000 0.308 284 A C -1.274 176.380 177.584 0.117 0.000 1.092 284 A CA -0.716 51.353 52.037 0.054 0.000 0.751 284 A CB 1.004 19.945 19.000 -0.098 0.000 1.203 284 A HN 0.681 nan 8.150 nan 0.000 0.452 285 I N 2.326 122.925 120.570 0.049 0.000 2.389 285 I HA 0.379 4.550 4.170 0.001 0.000 0.288 285 I C -0.636 175.524 176.117 0.072 0.000 0.999 285 I CA -0.259 61.102 61.300 0.102 0.000 1.129 285 I CB 1.447 39.445 38.000 -0.003 0.000 1.288 285 I HN 0.689 nan 8.210 nan 0.000 0.444 286 N N 4.287 123.018 118.700 0.052 0.000 2.483 286 N HA -0.155 4.585 4.740 0.001 0.000 0.280 286 N C -0.308 175.071 175.510 -0.219 0.000 1.315 286 N CA 0.319 53.312 53.050 -0.094 0.000 0.637 286 N CB -0.331 38.175 38.487 0.032 0.000 0.893 286 N HN 0.614 nan 8.380 nan 0.000 0.535 287 K N 1.219 121.271 120.400 -0.580 0.000 2.542 287 K HA -0.039 4.281 4.320 0.001 0.000 0.276 287 K C 0.156 176.624 176.600 -0.221 0.000 0.963 287 K CA 0.506 56.486 56.287 -0.513 0.000 0.975 287 K CB 0.481 32.537 32.500 -0.739 0.000 0.901 287 K HN 0.206 nan 8.250 nan 0.000 0.506 288 K N 1.707 122.035 120.400 -0.120 0.000 2.183 288 K HA 0.245 4.565 4.320 0.001 0.000 0.274 288 K C -0.681 175.876 176.600 -0.073 0.000 1.009 288 K CA -0.472 55.770 56.287 -0.076 0.000 0.888 288 K CB 1.831 34.313 32.500 -0.029 0.000 1.078 288 K HN 0.432 nan 8.250 nan 0.000 0.459 289 S N 0.383 116.041 115.700 -0.070 0.000 2.607 289 S HA 0.506 4.976 4.470 0.001 0.000 0.273 289 S C 0.610 175.182 174.600 -0.048 0.000 1.148 289 S CA -0.427 57.735 58.200 -0.063 0.000 0.833 289 S CB 1.500 64.648 63.200 -0.085 0.000 1.130 289 S HN 0.701 nan 8.310 nan 0.000 0.470 290 G N 1.589 110.366 108.800 -0.039 0.000 2.439 290 G HA2 -0.054 3.907 3.960 0.001 0.000 0.212 290 G HA3 -0.054 3.907 3.960 0.001 0.000 0.212 290 G C 0.719 175.595 174.900 -0.038 0.000 1.199 290 G CA 0.759 45.838 45.100 -0.034 0.000 0.807 290 G HN 0.860 nan 8.290 nan 0.000 0.537 291 N N 0.090 118.767 118.700 -0.039 0.000 2.362 291 N HA 0.356 5.097 4.740 0.001 0.000 0.204 291 N C 0.818 176.299 175.510 -0.047 0.000 1.166 291 N CA 0.301 53.328 53.050 -0.038 0.000 0.831 291 N CB 0.187 38.656 38.487 -0.030 0.000 1.008 291 N HN 0.463 nan 8.380 nan 0.000 0.472 292 G N -0.512 108.252 108.800 -0.060 0.000 3.129 292 G HA2 0.011 3.972 3.960 0.001 0.000 0.304 292 G HA3 0.011 3.972 3.960 0.001 0.000 0.304 292 G C -0.010 174.837 174.900 -0.088 0.000 0.679 292 G CA -0.353 44.701 45.100 -0.077 0.000 0.812 292 G HN 0.613 nan 8.290 nan 0.000 0.409 293 G N 1.566 110.290 108.800 -0.127 0.000 2.415 293 G HA2 0.746 4.706 3.960 0.001 0.000 0.327 293 G HA3 0.746 4.706 3.960 0.001 0.000 0.327 293 G C 0.413 175.192 174.900 -0.201 0.000 1.182 293 G CA 0.569 45.582 45.100 -0.145 0.000 0.924 293 G HN 0.846 nan 8.290 nan 0.000 0.470 294 T N 0.312 114.784 114.554 -0.137 0.000 2.887 294 T HA 0.333 4.684 4.350 0.001 0.000 0.371 294 T C -0.656 173.927 174.700 -0.194 0.000 1.126 294 T CA 0.366 62.388 62.100 -0.129 0.000 1.043 294 T CB -0.003 68.852 68.868 -0.022 0.000 1.362 294 T HN 0.130 nan 8.240 nan 0.000 0.525 295 F N 1.342 121.294 119.950 0.002 0.000 2.426 295 F HA 0.350 4.877 4.527 0.001 0.000 0.348 295 F C 0.808 176.619 175.800 0.018 0.000 1.124 295 F CA -0.821 57.183 58.000 0.007 0.000 1.008 295 F CB 1.061 40.071 39.000 0.017 0.000 1.139 295 F HN 0.367 nan 8.300 nan 0.000 0.452 296 T N 2.534 117.244 114.554 0.260 0.000 2.926 296 T HA -0.020 4.331 4.350 0.001 0.000 0.307 296 T C 1.349 176.120 174.700 0.118 0.000 1.059 296 T CA -0.252 61.930 62.100 0.138 0.000 1.122 296 T CB 0.774 69.706 68.868 0.106 0.000 0.972 296 T HN 0.683 nan 8.240 nan 0.000 0.545 297 E N 1.516 121.767 120.200 0.086 0.000 2.339 297 E HA -0.211 4.140 4.350 0.001 0.000 0.201 297 E C 1.707 178.350 176.600 0.072 0.000 1.015 297 E CA 1.462 57.906 56.400 0.073 0.000 0.841 297 E CB 0.077 29.811 29.700 0.056 0.000 0.754 297 E HN 0.515 nan 8.360 nan 0.000 0.508 298 K N -0.493 119.952 120.400 0.074 0.000 2.402 298 K HA 0.013 4.334 4.320 0.001 0.000 0.203 298 K C 0.530 177.171 176.600 0.069 0.000 1.077 298 K CA 0.378 56.704 56.287 0.065 0.000 1.051 298 K CB 0.413 32.945 32.500 0.052 0.000 0.907 298 K HN 0.082 nan 8.250 nan 0.000 0.554 299 D N 1.586 122.035 120.400 0.081 0.000 2.123 299 D HA -0.124 4.517 4.640 0.001 0.000 0.200 299 D C 1.434 177.768 176.300 0.058 0.000 0.976 299 D CA 0.896 54.929 54.000 0.055 0.000 0.831 299 D CB 0.246 41.102 40.800 0.093 0.000 0.974 299 D HN 0.317 nan 8.370 nan 0.000 0.469 300 E N 0.712 120.962 120.200 0.084 0.000 2.114 300 E HA -0.236 4.114 4.350 0.001 0.000 0.199 300 E C 1.948 178.643 176.600 0.158 0.000 1.008 300 E CA 1.295 57.768 56.400 0.122 0.000 0.810 300 E CB 0.185 29.941 29.700 0.095 0.000 0.739 300 E HN 0.106 nan 8.360 nan 0.000 0.456 301 K N 0.045 120.518 120.400 0.121 0.000 1.995 301 K HA -0.119 4.201 4.320 0.001 0.000 0.207 301 K C 1.752 178.439 176.600 0.145 0.000 1.041 301 K CA 1.380 57.738 56.287 0.117 0.000 0.942 301 K CB 0.030 32.582 32.500 0.086 0.000 0.731 301 K HN -0.041 nan 8.250 nan 0.000 0.439 302 D N 0.058 120.530 120.400 0.120 0.000 2.286 302 D HA -0.250 4.391 4.640 0.001 0.000 0.195 302 D C 1.363 177.799 176.300 0.228 0.000 1.012 302 D CA 1.350 55.423 54.000 0.123 0.000 0.901 302 D CB -0.122 40.713 40.800 0.057 0.000 0.903 302 D HN 0.264 nan 8.370 nan 0.000 0.451 303 F N -0.504 119.483 119.950 0.061 0.000 2.317 303 F HA 0.073 4.601 4.527 0.001 0.000 0.293 303 F C 2.196 178.075 175.800 0.131 0.000 1.085 303 F CA 0.539 58.588 58.000 0.081 0.000 1.390 303 F CB 0.274 39.286 39.000 0.020 0.000 1.077 303 F HN -0.016 nan 8.300 nan 0.000 0.517 304 A N 0.490 123.459 122.820 0.249 0.000 1.861 304 A HA 0.120 4.441 4.320 0.001 0.000 0.212 304 A C 2.049 179.705 177.584 0.120 0.000 1.199 304 A CA 1.219 53.312 52.037 0.092 0.000 0.613 304 A CB -1.343 17.700 19.000 0.072 0.000 0.846 304 A HN 0.508 nan 8.150 nan 0.000 0.446 305 A N -0.714 122.204 122.820 0.162 0.000 2.818 305 A HA -0.431 3.889 4.320 0.001 0.000 0.286 305 A C 1.776 179.538 177.584 0.297 0.000 2.020 305 A CA 2.729 54.900 52.037 0.223 0.000 1.039 305 A CB -1.968 17.153 19.000 0.202 0.000 0.577 305 A HN 1.526 nan 8.150 nan 0.000 0.390 306 Y N 0.297 120.699 120.300 0.171 0.000 2.348 306 Y HA -0.137 4.414 4.550 0.001 0.000 0.285 306 Y C 2.048 178.070 175.900 0.204 0.000 1.173 306 Y CA 2.130 60.330 58.100 0.167 0.000 1.263 306 Y CB -0.117 38.444 38.460 0.168 0.000 0.974 306 Y HN 0.354 nan 8.280 nan 0.000 0.547 307 L N -1.149 120.151 121.223 0.128 0.000 2.202 307 L HA -0.037 4.304 4.340 0.001 0.000 0.205 307 L C 2.697 179.542 176.870 -0.042 0.000 1.083 307 L CA 0.997 55.813 54.840 -0.040 0.000 0.790 307 L CB -1.114 40.873 42.059 -0.120 0.000 0.942 307 L HN 0.346 nan 8.230 nan 0.000 0.452 308 A N 0.550 123.395 122.820 0.043 0.000 1.903 308 A HA -0.283 4.038 4.320 0.001 0.000 0.219 308 A C 1.951 179.492 177.584 -0.072 0.000 1.191 308 A CA 1.958 53.997 52.037 0.003 0.000 0.638 308 A CB -0.838 18.183 19.000 0.034 0.000 0.823 308 A HN 0.320 nan 8.150 nan 0.000 0.451 309 F N -0.409 119.467 119.950 -0.123 0.000 2.146 309 F HA -0.149 4.379 4.527 0.001 0.000 0.298 309 F C 2.746 178.450 175.800 -0.160 0.000 1.096 309 F CA 0.883 58.806 58.000 -0.128 0.000 1.275 309 F CB -1.118 37.802 39.000 -0.134 0.000 1.008 309 F HN 0.259 nan 8.300 nan 0.000 0.480 310 C N 0.123 119.355 119.300 -0.112 0.000 2.413 310 C HA -0.117 4.344 4.460 0.001 0.000 0.277 310 C C 3.126 178.091 174.990 -0.041 0.000 1.265 310 C CA 0.976 59.919 59.018 -0.125 0.000 1.752 310 C CB -1.764 25.851 27.740 -0.208 0.000 1.998 310 C HN 0.658 nan 8.230 nan 0.000 0.489 311 G N 0.915 109.687 108.800 -0.046 0.000 2.553 311 G HA2 -0.260 3.701 3.960 0.001 0.000 0.218 311 G HA3 -0.260 3.701 3.960 0.001 0.000 0.218 311 G C 1.416 176.337 174.900 0.036 0.000 1.195 311 G CA 1.333 46.422 45.100 -0.017 0.000 0.779 311 G HN 0.533 nan 8.290 nan 0.000 0.577 312 I N 0.116 120.694 120.570 0.013 0.000 2.163 312 I HA -0.130 4.040 4.170 0.001 0.000 0.240 312 I C 2.864 179.022 176.117 0.068 0.000 1.081 312 I CA 0.541 61.873 61.300 0.054 0.000 1.353 312 I CB -0.343 37.627 38.000 -0.050 0.000 1.054 312 I HN 0.062 nan 8.210 nan 0.000 0.407 313 V N 0.915 120.856 119.914 0.045 0.000 2.233 313 V HA -0.318 3.802 4.120 0.001 0.000 0.247 313 V C 2.437 178.571 176.094 0.067 0.000 1.050 313 V CA 1.842 64.176 62.300 0.057 0.000 1.010 313 V CB -0.714 31.154 31.823 0.075 0.000 0.637 313 V HN 0.348 nan 8.190 nan 0.000 0.444 314 L N -0.563 120.699 121.223 0.065 0.000 1.991 314 L HA -0.363 3.978 4.340 0.001 0.000 0.221 314 L C 2.644 179.587 176.870 0.122 0.000 1.079 314 L CA 2.549 57.434 54.840 0.074 0.000 0.778 314 L CB -0.811 41.281 42.059 0.055 0.000 0.893 314 L HN 0.520 nan 8.230 nan 0.000 0.437 315 H N -0.219 118.868 119.070 0.029 0.000 2.289 315 H HA -0.207 4.350 4.556 0.001 0.000 0.296 315 H C 2.062 177.425 175.328 0.058 0.000 1.091 315 H CA 2.001 58.074 56.048 0.042 0.000 1.274 315 H CB 0.207 30.001 29.762 0.053 0.000 1.364 315 H HN 0.405 nan 8.280 nan 0.000 0.490 316 N N 0.611 119.254 118.700 -0.095 0.000 2.149 316 N HA -0.130 4.611 4.740 0.001 0.000 0.188 316 N C 1.926 177.430 175.510 -0.010 0.000 1.019 316 N CA 1.256 54.235 53.050 -0.119 0.000 0.857 316 N CB -0.569 37.886 38.487 -0.053 0.000 0.997 316 N HN 0.427 nan 8.380 nan 0.000 0.426 317 A N 0.596 123.442 122.820 0.042 0.000 2.015 317 A HA -0.139 4.181 4.320 0.001 0.000 0.219 317 A C 2.138 179.791 177.584 0.115 0.000 1.163 317 A CA 1.114 53.211 52.037 0.101 0.000 0.646 317 A CB -0.394 18.662 19.000 0.092 0.000 0.806 317 A HN 0.273 nan 8.150 nan 0.000 0.448 318 Q N -0.012 119.832 119.800 0.073 0.000 2.020 318 Q HA -0.093 4.248 4.340 0.001 0.000 0.198 318 Q C 2.078 178.109 176.000 0.051 0.000 0.974 318 Q CA 1.401 57.247 55.803 0.072 0.000 0.829 318 Q CB -0.368 28.434 28.738 0.106 0.000 0.894 318 Q HN 0.620 nan 8.270 nan 0.000 0.433 319 L N 0.395 121.614 121.223 -0.007 0.000 2.021 319 L HA -0.271 4.070 4.340 0.001 0.000 0.215 319 L C 2.618 179.517 176.870 0.049 0.000 1.074 319 L CA 2.082 56.908 54.840 -0.025 0.000 0.760 319 L CB -0.653 41.312 42.059 -0.155 0.000 0.889 319 L HN 0.323 nan 8.230 nan 0.000 0.433 320 Y N 0.780 121.062 120.300 -0.030 0.000 2.097 320 Y HA -0.310 4.241 4.550 0.001 0.000 0.282 320 Y C 2.555 178.465 175.900 0.017 0.000 1.152 320 Y CA 2.037 60.135 58.100 -0.004 0.000 1.136 320 Y CB -0.217 38.244 38.460 0.002 0.000 0.975 320 Y HN 0.247 nan 8.280 nan 0.000 0.498 321 E N -1.350 118.835 120.200 -0.025 0.000 2.107 321 E HA -0.146 4.205 4.350 0.001 0.000 0.191 321 E C 2.045 178.605 176.600 -0.066 0.000 0.982 321 E CA 1.511 57.861 56.400 -0.083 0.000 0.809 321 E CB -0.215 29.495 29.700 0.016 0.000 0.756 321 E HN 0.461 nan 8.360 nan 0.000 0.459 322 T N 0.900 115.444 114.554 -0.016 0.000 2.684 322 T HA -0.225 4.126 4.350 0.001 0.000 0.267 322 T C 2.064 176.761 174.700 -0.005 0.000 1.036 322 T CA 1.607 63.716 62.100 0.014 0.000 1.148 322 T CB -0.364 68.524 68.868 0.033 0.000 0.863 322 T HN 0.134 nan 8.240 nan 0.000 0.436 323 S N 1.043 116.709 115.700 -0.056 0.000 2.359 323 S HA -0.107 4.363 4.470 0.001 0.000 0.222 323 S C 2.072 176.609 174.600 -0.106 0.000 1.038 323 S CA 1.252 59.404 58.200 -0.080 0.000 1.051 323 S CB -0.687 62.439 63.200 -0.123 0.000 0.944 323 S HN 0.463 nan 8.310 nan 0.000 0.433 324 L N 0.485 121.576 121.223 -0.221 0.000 2.129 324 L HA -0.119 4.222 4.340 0.001 0.000 0.212 324 L C 2.516 179.373 176.870 -0.023 0.000 1.087 324 L CA 1.191 55.923 54.840 -0.180 0.000 0.757 324 L CB -0.329 41.574 42.059 -0.260 0.000 0.896 324 L HN 0.405 nan 8.230 nan 0.000 0.434 325 L N -1.076 120.164 121.223 0.029 0.000 2.127 325 L HA -0.140 4.201 4.340 0.001 0.000 0.203 325 L C 2.429 179.435 176.870 0.227 0.000 1.080 325 L CA 0.884 55.824 54.840 0.167 0.000 0.768 325 L CB -0.124 42.036 42.059 0.169 0.000 0.924 325 L HN 0.214 nan 8.230 nan 0.000 0.444 326 E N -0.185 120.086 120.200 0.118 0.000 2.118 326 E HA -0.268 4.083 4.350 0.001 0.000 0.195 326 E C 1.769 178.404 176.600 0.058 0.000 0.992 326 E CA 1.210 57.658 56.400 0.080 0.000 0.804 326 E CB -0.098 29.629 29.700 0.046 0.000 0.741 326 E HN 0.444 nan 8.360 nan 0.000 0.458 327 N N 0.654 119.385 118.700 0.051 0.000 2.300 327 N HA -0.142 4.599 4.740 0.001 0.000 0.179 327 N C 1.789 177.347 175.510 0.079 0.000 1.016 327 N CA 0.583 53.657 53.050 0.040 0.000 0.876 327 N CB 0.142 38.637 38.487 0.014 0.000 0.979 327 N HN 0.026 nan 8.380 nan 0.000 0.432 328 K N 1.396 121.892 120.400 0.160 0.000 2.147 328 K HA -0.146 4.174 4.320 0.001 0.000 0.205 328 K C 2.118 178.876 176.600 0.264 0.000 1.049 328 K CA 0.717 57.154 56.287 0.249 0.000 0.936 328 K CB -0.012 32.699 32.500 0.350 0.000 0.722 328 K HN 0.096 nan 8.250 nan 0.000 0.446 329 R N 0.924 121.513 120.500 0.148 0.000 2.094 329 R HA -0.166 4.174 4.340 0.001 0.000 0.239 329 R C 1.854 178.115 176.300 -0.064 0.000 1.137 329 R CA 2.144 58.143 56.100 -0.169 0.000 0.943 329 R CB -0.220 29.930 30.300 -0.251 0.000 0.850 329 R HN 0.217 nan 8.270 nan 0.000 0.433 330 N N 0.685 119.361 118.700 -0.041 0.000 2.258 330 N HA -0.210 4.531 4.740 0.001 0.000 0.187 330 N C 1.605 177.070 175.510 -0.075 0.000 1.012 330 N CA 1.848 54.848 53.050 -0.082 0.000 0.870 330 N CB -0.166 38.278 38.487 -0.073 0.000 0.977 330 N HN 0.605 nan 8.380 nan 0.000 0.434 331 Q N -0.299 119.495 119.800 -0.010 0.000 2.250 331 Q HA 0.118 4.458 4.340 0.001 0.000 0.200 331 Q C 1.976 177.992 176.000 0.028 0.000 0.941 331 Q CA 0.516 56.320 55.803 0.001 0.000 0.872 331 Q CB -0.287 28.469 28.738 0.030 0.000 0.965 331 Q HN 0.002 nan 8.270 nan 0.000 0.480 332 V N 2.076 122.038 119.914 0.080 0.000 2.278 332 V HA -0.301 3.819 4.120 0.001 0.000 0.251 332 V C 2.289 178.436 176.094 0.087 0.000 1.062 332 V CA 1.891 64.248 62.300 0.095 0.000 1.038 332 V CB -0.540 31.332 31.823 0.082 0.000 0.646 332 V HN 0.336 nan 8.190 nan 0.000 0.447 333 L N -1.332 119.890 121.223 -0.003 0.000 2.005 333 L HA -0.163 4.178 4.340 0.001 0.000 0.207 333 L C 2.429 179.138 176.870 -0.269 0.000 1.072 333 L CA 1.436 56.170 54.840 -0.176 0.000 0.744 333 L CB -0.581 41.312 42.059 -0.277 0.000 0.895 333 L HN 0.270 nan 8.230 nan 0.000 0.433 334 L N -0.200 120.884 121.223 -0.232 0.000 2.051 334 L HA -0.315 4.026 4.340 0.001 0.000 0.214 334 L C 2.289 179.055 176.870 -0.175 0.000 1.076 334 L CA 1.409 56.100 54.840 -0.248 0.000 0.758 334 L CB -0.514 41.442 42.059 -0.173 0.000 0.890 334 L HN 0.316 nan 8.230 nan 0.000 0.433 335 D N -0.112 120.245 120.400 -0.072 0.000 2.078 335 D HA -0.119 4.522 4.640 0.001 0.000 0.193 335 D C 1.733 178.047 176.300 0.023 0.000 0.990 335 D CA 1.191 55.184 54.000 -0.012 0.000 0.827 335 D CB -0.104 40.721 40.800 0.041 0.000 0.975 335 D HN 0.194 nan 8.370 nan 0.000 0.451 336 L N 0.060 121.361 121.223 0.130 0.000 2.718 336 L HA 0.241 4.581 4.340 0.001 0.000 0.242 336 L C 1.254 178.311 176.870 0.311 0.000 1.203 336 L CA -0.165 54.914 54.840 0.398 0.000 1.011 336 L CB -0.137 42.352 42.059 0.717 0.000 1.250 336 L HN 0.001 nan 8.230 nan 0.000 0.437 337 A N -1.045 121.727 122.820 -0.080 0.000 1.975 337 A HA 0.042 4.362 4.320 0.001 0.000 0.197 337 A C 2.241 179.835 177.584 0.017 0.000 1.537 337 A CA 0.557 52.471 52.037 -0.205 0.000 0.972 337 A CB -0.018 18.521 19.000 -0.768 0.000 1.019 337 A HN 0.314 nan 8.150 nan 0.000 0.488 338 S N 1.110 116.777 115.700 -0.054 0.000 2.380 338 S HA -0.225 4.246 4.470 0.001 0.000 0.229 338 S C 1.858 176.479 174.600 0.034 0.000 1.043 338 S CA 1.472 59.669 58.200 -0.005 0.000 1.038 338 S CB -0.779 62.400 63.200 -0.035 0.000 0.872 338 S HN 0.437 nan 8.310 nan 0.000 0.456 339 L N 1.536 122.779 121.223 0.033 0.000 1.944 339 L HA -0.176 4.164 4.340 0.001 0.000 0.218 339 L C 2.363 179.238 176.870 0.008 0.000 1.075 339 L CA 1.991 56.850 54.840 0.031 0.000 0.767 339 L CB -0.743 41.350 42.059 0.057 0.000 0.890 339 L HN 0.338 nan 8.230 nan 0.000 0.434 340 I N -0.390 120.175 120.570 -0.009 0.000 2.077 340 I HA -0.415 3.756 4.170 0.001 0.000 0.231 340 I C 2.176 178.195 176.117 -0.164 0.000 1.011 340 I CA 1.930 63.144 61.300 -0.143 0.000 1.304 340 I CB -0.610 37.206 38.000 -0.307 0.000 1.019 340 I HN 0.146 nan 8.210 nan 0.000 0.388 341 F N 1.130 121.050 119.950 -0.050 0.000 2.724 341 F HA -0.134 4.394 4.527 0.001 0.000 0.297 341 F C 2.125 177.891 175.800 -0.057 0.000 1.200 341 F CA 0.813 58.781 58.000 -0.054 0.000 1.468 341 F CB -0.781 38.175 39.000 -0.074 0.000 1.116 341 F HN 0.226 nan 8.300 nan 0.000 0.599 342 E N 1.707 121.952 120.200 0.075 0.000 2.012 342 E HA -0.198 4.152 4.350 0.001 0.000 0.197 342 E C -0.092 176.512 176.600 0.005 0.000 1.007 342 E CA 1.534 57.953 56.400 0.032 0.000 0.816 342 E CB 0.014 29.718 29.700 0.008 0.000 0.762 342 E HN 0.495 nan 8.360 nan 0.000 0.451 343 E N -0.342 119.845 120.200 -0.021 0.000 2.224 343 E HA 0.319 4.670 4.350 0.001 0.000 0.265 343 E C -1.241 175.313 176.600 -0.076 0.000 0.878 343 E CA -0.320 56.048 56.400 -0.052 0.000 0.759 343 E CB 1.919 31.587 29.700 -0.053 0.000 1.164 343 E HN 0.099 nan 8.360 nan 0.000 0.414 344 Q N 2.068 121.802 119.800 -0.110 0.000 2.769 344 Q HA 0.185 4.526 4.340 0.001 0.000 0.375 344 Q C -0.474 175.392 176.000 -0.223 0.000 0.996 344 Q CA -0.087 55.645 55.803 -0.119 0.000 1.042 344 Q CB 0.767 29.465 28.738 -0.066 0.000 1.329 344 Q HN 0.309 nan 8.270 nan 0.000 0.427 345 Q N 0.272 119.947 119.800 -0.208 0.000 2.110 345 Q HA 0.264 4.604 4.340 0.001 0.000 0.232 345 Q C -1.054 174.986 176.000 0.067 0.000 0.810 345 Q CA -0.205 55.411 55.803 -0.313 0.000 1.083 345 Q CB 1.603 30.137 28.738 -0.339 0.000 1.193 345 Q HN 0.300 nan 8.270 nan 0.000 0.471 346 S N -1.480 114.266 115.700 0.076 0.000 2.674 346 S HA 0.134 4.605 4.470 0.001 0.000 0.321 346 S C -0.348 174.297 174.600 0.074 0.000 0.934 346 S CA -0.609 57.656 58.200 0.108 0.000 0.827 346 S CB -0.118 63.138 63.200 0.093 0.000 1.041 346 S HN 0.233 nan 8.310 nan 0.000 0.470 347 L N 3.090 124.365 121.223 0.087 0.000 2.275 347 L HA 0.046 4.386 4.340 0.001 0.000 0.215 347 L C 2.551 179.488 176.870 0.111 0.000 1.119 347 L CA 1.359 56.244 54.840 0.075 0.000 0.790 347 L CB -0.110 41.995 42.059 0.077 0.000 0.919 347 L HN 0.894 nan 8.230 nan 0.000 0.443 348 E N -0.418 119.866 120.200 0.139 0.000 2.021 348 E HA -0.147 4.204 4.350 0.001 0.000 0.189 348 E C 2.178 178.915 176.600 0.228 0.000 0.980 348 E CA 1.182 57.724 56.400 0.237 0.000 0.803 348 E CB 0.153 29.956 29.700 0.172 0.000 0.766 348 E HN 0.234 nan 8.360 nan 0.000 0.449 349 V N 2.368 122.355 119.914 0.122 0.000 2.233 349 V HA -0.329 3.792 4.120 0.001 0.000 0.252 349 V C 2.596 178.682 176.094 -0.014 0.000 1.063 349 V CA 2.181 64.520 62.300 0.065 0.000 1.032 349 V CB -0.529 31.312 31.823 0.031 0.000 0.645 349 V HN 0.394 nan 8.190 nan 0.000 0.446 350 I N -0.804 119.741 120.570 -0.043 0.000 2.315 350 I HA -0.209 3.962 4.170 0.001 0.000 0.248 350 I C 2.134 178.130 176.117 -0.200 0.000 1.117 350 I CA 1.498 62.736 61.300 -0.104 0.000 1.404 350 I CB 0.065 38.011 38.000 -0.090 0.000 1.071 350 I HN 0.293 nan 8.210 nan 0.000 0.419 351 L N 0.238 121.290 121.223 -0.285 0.000 2.217 351 L HA -0.184 4.157 4.340 0.001 0.000 0.211 351 L C 2.499 178.778 176.870 -0.986 0.000 1.107 351 L CA 0.847 55.359 54.840 -0.546 0.000 0.783 351 L CB -0.635 41.122 42.059 -0.504 0.000 0.919 351 L HN 0.154 nan 8.230 nan 0.000 0.442 352 K N 0.848 120.661 120.400 -0.978 0.000 2.009 352 K HA -0.220 4.100 4.320 0.001 0.000 0.210 352 K C 2.176 178.595 176.600 -0.301 0.000 1.049 352 K CA 1.563 57.486 56.287 -0.606 0.000 0.929 352 K CB 0.033 32.533 32.500 0.000 0.000 0.714 352 K HN 0.159 nan 8.250 nan 0.000 0.440 353 K N 0.613 120.892 120.400 -0.202 0.000 2.001 353 K HA -0.180 4.140 4.320 0.001 0.000 0.214 353 K C 2.221 178.726 176.600 -0.157 0.000 1.050 353 K CA 2.017 58.225 56.287 -0.132 0.000 0.934 353 K CB -0.312 32.131 32.500 -0.094 0.000 0.718 353 K HN 0.162 nan 8.250 nan 0.000 0.443 354 I N 0.789 121.247 120.570 -0.188 0.000 2.053 354 I HA -0.392 3.779 4.170 0.001 0.000 0.236 354 I C 2.529 178.520 176.117 -0.210 0.000 1.038 354 I CA 1.634 62.822 61.300 -0.186 0.000 1.304 354 I CB -0.566 37.339 38.000 -0.158 0.000 1.023 354 I HN 0.265 nan 8.210 nan 0.000 0.395 355 A N 0.622 123.291 122.820 -0.252 0.000 1.859 355 A HA -0.276 4.045 4.320 0.001 0.000 0.217 355 A C 2.555 180.063 177.584 -0.126 0.000 1.198 355 A CA 2.543 54.470 52.037 -0.184 0.000 0.629 355 A CB -1.266 17.611 19.000 -0.206 0.000 0.830 355 A HN 0.525 nan 8.150 nan 0.000 0.446 356 A N -0.703 122.047 122.820 -0.117 0.000 1.894 356 A HA -0.282 4.038 4.320 0.001 0.000 0.220 356 A C 2.386 179.929 177.584 -0.068 0.000 1.237 356 A CA 3.345 55.343 52.037 -0.066 0.000 0.660 356 A CB -1.762 17.207 19.000 -0.051 0.000 0.835 356 A HN 0.652 nan 8.150 nan 0.000 0.461 357 T N 0.476 114.968 114.554 -0.102 0.000 2.701 357 T HA -0.097 4.254 4.350 0.001 0.000 0.263 357 T C 1.848 176.478 174.700 -0.117 0.000 1.040 357 T CA 1.438 63.473 62.100 -0.109 0.000 1.147 357 T CB -0.567 68.198 68.868 -0.171 0.000 0.865 357 T HN 0.421 nan 8.240 nan 0.000 0.426 358 I N 1.742 122.202 120.570 -0.183 0.000 2.185 358 I HA -0.190 3.980 4.170 0.001 0.000 0.246 358 I C 2.500 178.598 176.117 -0.033 0.000 1.088 358 I CA 1.654 62.879 61.300 -0.125 0.000 1.347 358 I CB -1.153 36.781 38.000 -0.109 0.000 1.041 358 I HN 0.279 nan 8.210 nan 0.000 0.415 359 I N 1.447 121.994 120.570 -0.038 0.000 2.142 359 I HA -0.277 3.894 4.170 0.001 0.000 0.240 359 I C 2.902 179.006 176.117 -0.023 0.000 1.078 359 I CA 1.855 63.143 61.300 -0.019 0.000 1.343 359 I CB -0.670 37.316 38.000 -0.023 0.000 1.046 359 I HN 0.270 nan 8.210 nan 0.000 0.405 360 S N 1.365 117.051 115.700 -0.023 0.000 2.356 360 S HA -0.236 4.235 4.470 0.001 0.000 0.223 360 S C 2.058 176.623 174.600 -0.058 0.000 1.032 360 S CA 1.089 59.270 58.200 -0.031 0.000 1.005 360 S CB -1.231 61.962 63.200 -0.012 0.000 0.867 360 S HN 0.432 nan 8.310 nan 0.000 0.449 361 F N 2.018 121.881 119.950 -0.146 0.000 2.095 361 F HA 0.007 4.534 4.527 0.001 0.000 0.298 361 F C 2.340 178.029 175.800 -0.185 0.000 1.104 361 F CA 1.558 59.439 58.000 -0.197 0.000 1.232 361 F CB -0.235 38.557 39.000 -0.346 0.000 0.987 361 F HN 0.106 nan 8.300 nan 0.000 0.475 362 M N -0.667 118.870 119.600 -0.105 0.000 2.476 362 M HA 0.015 4.495 4.480 0.001 0.000 0.262 362 M C 0.308 176.556 176.300 -0.086 0.000 1.111 362 M CA 0.796 56.056 55.300 -0.067 0.000 1.127 362 M CB -0.882 31.776 32.600 0.097 0.000 1.376 362 M HN 0.263 nan 8.290 nan 0.000 0.465 363 Q N 0.672 120.416 119.800 -0.094 0.000 2.441 363 Q HA -0.102 4.239 4.340 0.001 0.000 0.300 363 Q C -0.675 175.297 176.000 -0.046 0.000 1.419 363 Q CA -0.010 55.741 55.803 -0.086 0.000 0.751 363 Q CB -1.969 26.693 28.738 -0.127 0.000 1.107 363 Q HN 0.433 nan 8.270 nan 0.000 0.385 364 V N -3.907 116.007 119.914 0.000 0.000 3.204 364 V HA 0.376 4.497 4.120 0.001 0.000 0.316 364 V C 0.899 177.001 176.094 0.014 0.000 1.160 364 V CA -0.586 61.734 62.300 0.034 0.000 1.044 364 V CB 1.803 33.706 31.823 0.134 0.000 1.136 364 V HN 0.298 nan 8.190 nan 0.000 0.455 365 Q N -0.446 119.368 119.800 0.024 0.000 2.349 365 Q HA 0.334 4.675 4.340 0.001 0.000 0.209 365 Q C -0.123 175.881 176.000 0.007 0.000 0.920 365 Q CA 0.715 56.527 55.803 0.014 0.000 0.901 365 Q CB 0.533 29.284 28.738 0.020 0.000 1.021 365 Q HN 0.681 nan 8.270 nan 0.000 0.519 366 K N 0.229 120.639 120.400 0.017 0.000 2.601 366 K HA 0.286 4.607 4.320 0.001 0.000 0.249 366 K C -1.789 174.798 176.600 -0.023 0.000 0.966 366 K CA -0.403 55.862 56.287 -0.035 0.000 0.827 366 K CB 2.307 34.805 32.500 -0.002 0.000 1.178 366 K HN 0.039 nan 8.250 nan 0.000 0.437 367 C N 2.938 122.202 119.300 -0.061 0.000 2.369 367 C HA 0.586 5.047 4.460 0.001 0.000 0.358 367 C C -0.220 174.778 174.990 0.014 0.000 1.274 367 C CA 0.174 59.182 59.018 -0.017 0.000 1.935 367 C CB -0.399 27.326 27.740 -0.024 0.000 2.431 367 C HN 0.786 nan 8.230 nan 0.000 0.545 368 T N 7.562 122.202 114.554 0.143 0.000 2.847 368 T HA 0.463 4.814 4.350 0.001 0.000 0.291 368 T C -0.517 174.419 174.700 0.394 0.000 0.998 368 T CA -0.074 62.238 62.100 0.354 0.000 0.967 368 T CB 0.766 70.027 68.868 0.655 0.000 0.954 368 T HN 0.574 nan 8.240 nan 0.000 0.441 369 I N 3.990 124.774 120.570 0.357 0.000 2.312 369 I HA 0.409 4.580 4.170 0.001 0.000 0.290 369 I C -0.776 175.600 176.117 0.433 0.000 1.008 369 I CA -0.661 60.814 61.300 0.291 0.000 1.226 369 I CB 0.549 38.613 38.000 0.106 0.000 1.371 369 I HN 0.444 nan 8.210 nan 0.000 0.468 370 F N 6.851 126.723 119.950 -0.129 0.000 2.420 370 F HA 0.501 5.029 4.527 0.001 0.000 0.342 370 F C -0.053 175.504 175.800 -0.406 0.000 1.113 370 F CA -1.377 56.448 58.000 -0.292 0.000 1.059 370 F CB 1.011 39.738 39.000 -0.454 0.000 1.128 370 F HN 0.124 nan 8.300 nan 0.000 0.475 371 I N 3.286 123.739 120.570 -0.194 0.000 2.359 371 I HA 0.236 4.407 4.170 0.001 0.000 0.284 371 I C -0.039 175.931 176.117 -0.245 0.000 1.018 371 I CA -0.719 60.467 61.300 -0.189 0.000 1.173 371 I CB 1.065 39.034 38.000 -0.052 0.000 1.326 371 I HN 0.213 nan 8.210 nan 0.000 0.462 372 V N 5.251 124.983 119.914 -0.303 0.000 2.832 372 V HA -0.209 3.912 4.120 0.001 0.000 0.299 372 V C 0.746 176.898 176.094 0.097 0.000 1.201 372 V CA 0.513 62.809 62.300 -0.008 0.000 1.325 372 V CB 0.093 31.948 31.823 0.053 0.000 0.871 372 V HN 0.863 nan 8.190 nan 0.000 0.509 373 D N 4.585 125.105 120.400 0.201 0.000 2.581 373 D HA -0.075 4.566 4.640 0.001 0.000 0.238 373 D C 1.236 177.590 176.300 0.090 0.000 1.145 373 D CA 0.536 54.618 54.000 0.137 0.000 0.866 373 D CB 0.641 41.527 40.800 0.143 0.000 1.151 373 D HN 0.624 nan 8.370 nan 0.000 0.500 374 E N 2.761 123.001 120.200 0.066 0.000 2.118 374 E HA -0.181 4.170 4.350 0.001 0.000 0.195 374 E C 0.742 177.370 176.600 0.047 0.000 0.992 374 E CA 1.118 57.548 56.400 0.050 0.000 0.804 374 E CB 0.222 29.947 29.700 0.042 0.000 0.741 374 E HN 0.654 nan 8.360 nan 0.000 0.458 375 D N -1.108 119.322 120.400 0.050 0.000 2.214 375 D HA -0.013 4.628 4.640 0.001 0.000 0.217 375 D C 0.479 176.802 176.300 0.039 0.000 0.973 375 D CA 0.619 54.643 54.000 0.039 0.000 0.880 375 D CB 0.467 41.288 40.800 0.036 0.000 1.031 375 D HN 0.017 nan 8.370 nan 0.000 0.468 376 C N -0.037 119.291 119.300 0.046 0.000 3.149 376 C HA 0.384 4.844 4.460 0.001 0.000 0.383 376 C C 0.321 175.344 174.990 0.055 0.000 1.018 376 C CA 0.160 59.206 59.018 0.046 0.000 1.293 376 C CB -0.840 26.919 27.740 0.032 0.000 1.640 376 C HN 0.344 nan 8.230 nan 0.000 0.546 377 S N 2.542 118.289 115.700 0.078 0.000 1.382 377 S HA -0.097 4.374 4.470 0.001 0.000 0.250 377 S C -0.022 174.643 174.600 0.107 0.000 0.680 377 S CA 1.158 59.408 58.200 0.084 0.000 0.978 377 S CB -1.086 62.146 63.200 0.055 0.000 0.958 377 S HN 0.768 nan 8.310 nan 0.000 0.493 378 D N 1.883 122.333 120.400 0.085 0.000 2.501 378 D HA 0.480 5.121 4.640 0.001 0.000 0.226 378 D C 0.514 176.845 176.300 0.051 0.000 1.198 378 D CA 0.065 54.107 54.000 0.069 0.000 0.830 378 D CB 1.111 41.924 40.800 0.022 0.000 1.014 378 D HN 0.215 nan 8.370 nan 0.000 0.496 379 S N -0.259 115.518 115.700 0.129 0.000 2.590 379 S HA 0.517 4.987 4.470 0.001 0.000 0.282 379 S C -0.208 174.641 174.600 0.416 0.000 1.136 379 S CA -0.620 57.665 58.200 0.141 0.000 1.030 379 S CB 0.846 64.127 63.200 0.134 0.000 1.195 379 S HN 0.162 nan 8.310 nan 0.000 0.506 380 F N 0.948 120.967 119.950 0.116 0.000 3.050 380 F HA 0.183 4.710 4.527 0.001 0.000 0.382 380 F C 1.256 177.110 175.800 0.090 0.000 1.246 380 F CA -0.668 57.407 58.000 0.125 0.000 1.217 380 F CB 0.942 40.049 39.000 0.177 0.000 1.795 380 F HN 0.494 nan 8.300 nan 0.000 0.622 381 S N 1.387 117.219 115.700 0.219 0.000 2.445 381 S HA -0.315 4.156 4.470 0.001 0.000 0.293 381 S C 0.912 175.575 174.600 0.105 0.000 1.163 381 S CA 2.268 60.542 58.200 0.124 0.000 1.287 381 S CB -0.261 62.987 63.200 0.079 0.000 1.234 381 S HN 0.813 nan 8.310 nan 0.000 0.446 382 S N -2.916 112.829 115.700 0.076 0.000 2.682 382 S HA 0.548 5.019 4.470 0.001 0.000 0.280 382 S C -1.565 173.028 174.600 -0.011 0.000 1.207 382 S CA -0.695 57.535 58.200 0.050 0.000 0.987 382 S CB 1.821 65.046 63.200 0.042 0.000 1.263 382 S HN 0.410 nan 8.310 nan 0.000 0.494 383 V N 1.323 121.216 119.914 -0.035 0.000 2.674 383 V HA 0.416 4.537 4.120 0.001 0.000 0.279 383 V C -1.149 174.936 176.094 -0.015 0.000 1.051 383 V CA -0.399 61.830 62.300 -0.119 0.000 0.912 383 V CB 0.989 32.572 31.823 -0.401 0.000 1.044 383 V HN 0.800 nan 8.190 nan 0.000 0.464 384 F N 4.845 124.772 119.950 -0.040 0.000 2.506 384 F HA 0.423 4.950 4.527 0.001 0.000 0.351 384 F C 0.491 176.336 175.800 0.075 0.000 1.136 384 F CA 0.707 58.717 58.000 0.016 0.000 1.298 384 F CB 0.450 39.461 39.000 0.018 0.000 1.145 384 F HN 0.639 nan 8.300 nan 0.000 0.593 385 H N 7.572 126.755 119.070 0.188 0.000 3.179 385 H HA 0.261 4.817 4.556 0.001 0.000 0.331 385 H C -1.851 173.591 175.328 0.189 0.000 1.013 385 H CA -0.831 55.332 56.048 0.192 0.000 1.430 385 H CB 1.212 31.009 29.762 0.057 0.000 1.895 385 H HN 0.784 nan 8.280 nan 0.000 0.468 386 M N 4.804 124.342 119.600 -0.103 0.000 2.456 386 M HA 0.375 4.856 4.480 0.001 0.000 0.324 386 M C -0.933 175.210 176.300 -0.261 0.000 1.124 386 M CA -0.454 54.802 55.300 -0.073 0.000 0.959 386 M CB 1.955 34.644 32.600 0.148 0.000 1.692 386 M HN 0.688 nan 8.290 nan 0.000 0.444 387 E N 2.381 122.502 120.200 -0.131 0.000 2.285 387 E HA 0.374 4.724 4.350 0.001 0.000 0.254 387 E C -0.480 176.112 176.600 -0.014 0.000 1.011 387 E CA -0.881 55.480 56.400 -0.064 0.000 0.873 387 E CB 1.367 31.072 29.700 0.009 0.000 1.229 387 E HN 0.882 nan 8.360 nan 0.000 0.422 388 C N -0.627 118.671 119.300 -0.004 0.000 2.447 388 C HA 0.468 4.929 4.460 0.001 0.000 0.402 388 C C 0.637 175.630 174.990 0.004 0.000 1.356 388 C CA -0.455 58.561 59.018 -0.003 0.000 1.712 388 C CB -1.659 26.077 27.740 -0.007 0.000 2.540 388 C HN 0.769 nan 8.230 nan 0.000 0.593 389 E N 0.108 120.315 120.200 0.011 0.000 2.583 389 E HA 0.282 4.632 4.350 0.001 0.000 0.204 389 E C 0.764 177.376 176.600 0.019 0.000 0.860 389 E CA 0.387 56.795 56.400 0.013 0.000 1.473 389 E CB 0.712 30.420 29.700 0.014 0.000 1.469 389 E HN 0.746 nan 8.360 nan 0.000 0.788 390 E N -1.644 118.572 120.200 0.028 0.000 0.490 390 E HA 0.162 4.512 4.350 0.001 0.000 0.132 390 E C -1.524 175.108 176.600 0.053 0.000 2.496 390 E CA -0.141 56.282 56.400 0.039 0.000 1.476 390 E CB 0.031 29.751 29.700 0.033 0.000 0.581 390 E HN -0.017 nan 8.360 nan 0.000 0.891 391 L N 0.820 122.073 121.223 0.049 0.000 2.272 391 L HA 0.703 5.043 4.340 0.001 0.000 0.284 391 L C -0.693 176.189 176.870 0.020 0.000 1.045 391 L CA 0.013 54.883 54.840 0.050 0.000 0.842 391 L CB 1.214 43.307 42.059 0.057 0.000 1.224 391 L HN 0.309 nan 8.230 nan 0.000 0.430 392 E N 4.025 124.232 120.200 0.012 0.000 2.313 392 E HA 0.458 4.809 4.350 0.001 0.000 0.280 392 E C -1.532 175.051 176.600 -0.029 0.000 0.898 392 E CA -0.657 55.735 56.400 -0.013 0.000 0.803 392 E CB 1.508 31.212 29.700 0.006 0.000 1.286 392 E HN 0.707 nan 8.360 nan 0.000 0.401 393 K N 1.232 121.567 120.400 -0.110 0.000 2.499 393 K HA 0.783 5.103 4.320 0.001 0.000 0.277 393 K C -0.899 175.599 176.600 -0.169 0.000 1.025 393 K CA -0.407 55.778 56.287 -0.171 0.000 0.900 393 K CB 1.717 33.932 32.500 -0.475 0.000 1.494 393 K HN 0.730 nan 8.250 nan 0.000 0.442 410 M N -1.543 118.182 119.600 0.209 0.000 2.200 410 M HA -0.012 4.469 4.480 0.001 0.000 0.265 410 M C 1.118 177.454 176.300 0.060 0.000 1.066 410 M CA 1.861 57.170 55.300 0.015 0.000 1.127 410 M CB -0.629 31.813 32.600 -0.264 0.000 1.379 410 M HN 0.220 nan 8.290 nan 0.000 0.420 411 Y N 1.291 121.687 120.300 0.161 0.000 2.176 411 Y HA 0.070 4.620 4.550 0.001 0.000 0.291 411 Y C 2.956 178.870 175.900 0.023 0.000 1.122 411 Y CA 1.035 59.171 58.100 0.061 0.000 1.128 411 Y CB -0.764 37.699 38.460 0.006 0.000 1.005 411 Y HN 0.248 nan 8.280 nan 0.000 0.509 412 A N 0.678 123.525 122.820 0.046 0.000 1.883 412 A HA -0.461 3.859 4.320 0.001 0.000 0.232 412 A C 2.071 179.788 177.584 0.223 0.000 1.671 412 A CA 2.828 54.829 52.037 -0.060 0.000 0.748 412 A CB -1.353 17.472 19.000 -0.291 0.000 0.850 412 A HN 0.592 nan 8.150 nan 0.000 0.488 413 Q N -2.363 117.573 119.800 0.227 0.000 2.084 413 Q HA -0.329 4.011 4.340 0.001 0.000 0.215 413 Q C 2.053 178.154 176.000 0.169 0.000 1.020 413 Q CA 2.719 58.596 55.803 0.123 0.000 0.887 413 Q CB -0.547 28.228 28.738 0.062 0.000 0.975 413 Q HN 0.913 nan 8.270 nan 0.000 0.413 414 Y N 0.748 121.084 120.300 0.060 0.000 2.224 414 Y HA -0.227 4.324 4.550 0.001 0.000 0.289 414 Y C 2.162 178.091 175.900 0.048 0.000 1.146 414 Y CA 1.389 59.517 58.100 0.047 0.000 1.182 414 Y CB 0.010 38.502 38.460 0.053 0.000 0.983 414 Y HN -0.088 nan 8.280 nan 0.000 0.524 415 V N 0.675 120.770 119.914 0.302 0.000 2.270 415 V HA -0.288 3.832 4.120 0.001 0.000 0.245 415 V C 2.420 178.566 176.094 0.087 0.000 1.043 415 V CA 2.030 64.434 62.300 0.173 0.000 1.014 415 V CB -0.823 31.067 31.823 0.112 0.000 0.645 415 V HN 0.219 nan 8.190 nan 0.000 0.447 416 K N 0.733 121.219 120.400 0.143 0.000 2.127 416 K HA -0.239 4.081 4.320 0.001 0.000 0.212 416 K C 1.850 178.491 176.600 0.067 0.000 1.050 416 K CA 1.977 58.363 56.287 0.166 0.000 0.929 416 K CB -0.662 32.047 32.500 0.348 0.000 0.715 416 K HN 0.556 nan 8.250 nan 0.000 0.457 417 N N -1.194 117.505 118.700 -0.003 0.000 2.368 417 N HA -0.031 4.710 4.740 0.001 0.000 0.178 417 N C 1.524 176.960 175.510 -0.124 0.000 1.021 417 N CA 1.435 54.442 53.050 -0.072 0.000 0.875 417 N CB 0.049 38.465 38.487 -0.119 0.000 1.020 417 N HN 0.272 nan 8.380 nan 0.000 0.433 418 T N 0.834 115.266 114.554 -0.204 0.000 2.674 418 T HA -0.037 4.314 4.350 0.001 0.000 0.265 418 T C 1.122 175.781 174.700 -0.069 0.000 1.039 418 T CA 0.993 62.985 62.100 -0.181 0.000 1.150 418 T CB 0.145 68.907 68.868 -0.176 0.000 0.864 418 T HN 0.280 nan 8.240 nan 0.000 0.427 419 M N 0.123 119.706 119.600 -0.029 0.000 3.066 419 M HA -0.099 4.382 4.480 0.001 0.000 0.234 419 M C -1.059 175.238 176.300 -0.005 0.000 0.512 419 M CA 0.323 55.616 55.300 -0.011 0.000 0.878 419 M CB -1.107 31.481 32.600 -0.020 0.000 3.133 419 M HN 0.363 nan 8.290 nan 0.000 0.384 420 E N 0.066 120.276 120.200 0.017 0.000 2.412 420 E HA 0.538 4.888 4.350 0.001 0.000 0.279 420 E C -2.589 174.033 176.600 0.037 0.000 0.984 420 E CA -1.403 55.009 56.400 0.020 0.000 0.788 420 E CB 2.012 31.728 29.700 0.026 0.000 1.277 420 E HN -0.078 nan 8.360 nan 0.000 0.455 421 P HA 0.115 nan 4.420 nan 0.000 0.268 421 P C -0.610 176.698 177.300 0.013 0.000 1.208 421 P CA -0.359 62.738 63.100 -0.006 0.000 0.777 421 P CB 0.663 32.349 31.700 -0.022 0.000 0.875 422 L N 2.886 124.096 121.223 -0.022 0.000 2.349 422 L HA 0.505 4.846 4.340 0.001 0.000 0.278 422 L C -0.663 176.158 176.870 -0.082 0.000 0.996 422 L CA -0.348 54.470 54.840 -0.037 0.000 0.825 422 L CB 1.115 43.152 42.059 -0.036 0.000 1.243 422 L HN 0.236 nan 8.230 nan 0.000 0.412 423 N N 6.129 124.797 118.700 -0.054 0.000 2.626 423 N HA 0.366 5.107 4.740 0.001 0.000 0.242 423 N C -1.411 174.091 175.510 -0.012 0.000 1.005 423 N CA -0.388 52.643 53.050 -0.032 0.000 0.905 423 N CB 0.878 39.368 38.487 0.005 0.000 1.128 423 N HN 0.446 nan 8.380 nan 0.000 0.512 424 I N 4.570 125.132 120.570 -0.015 0.000 2.330 424 I HA 0.310 4.481 4.170 0.001 0.000 0.286 424 I C -1.593 174.549 176.117 0.042 0.000 1.025 424 I CA -2.052 59.245 61.300 -0.005 0.000 1.197 424 I CB 1.069 39.048 38.000 -0.036 0.000 1.358 424 I HN 0.125 nan 8.210 nan 0.000 0.467 425 P HA -0.120 nan 4.420 nan 0.000 0.208 425 P C 0.290 177.600 177.300 0.017 0.000 1.195 425 P CA 1.315 64.434 63.100 0.031 0.000 0.927 425 P CB 0.285 31.991 31.700 0.010 0.000 0.778 426 D N -0.776 119.628 120.400 0.007 0.000 2.317 426 D HA 0.071 4.711 4.640 0.001 0.000 0.234 426 D C 0.999 177.309 176.300 0.017 0.000 1.112 426 D CA -0.264 53.741 54.000 0.008 0.000 0.840 426 D CB 1.394 42.196 40.800 0.004 0.000 1.078 426 D HN -0.293 nan 8.370 nan 0.000 0.486 427 V N 3.098 123.027 119.914 0.024 0.000 2.667 427 V HA -0.129 3.992 4.120 0.001 0.000 0.252 427 V C 1.341 177.488 176.094 0.088 0.000 1.065 427 V CA 1.742 64.070 62.300 0.047 0.000 1.083 427 V CB -0.023 31.819 31.823 0.032 0.000 0.692 427 V HN 0.618 nan 8.190 nan 0.000 0.468 428 S N 0.302 116.041 115.700 0.064 0.000 2.945 428 S HA 0.386 4.857 4.470 0.001 0.000 0.227 428 S C 0.056 174.669 174.600 0.021 0.000 1.353 428 S CA -0.560 57.676 58.200 0.061 0.000 1.236 428 S CB -0.331 62.907 63.200 0.065 0.000 1.069 428 S HN 0.664 nan 8.310 nan 0.000 0.509 429 K N 0.651 121.055 120.400 0.007 0.000 3.529 429 K HA 0.249 4.569 4.320 0.001 0.000 0.163 429 K C -1.208 175.374 176.600 -0.030 0.000 1.066 429 K CA -0.237 56.037 56.287 -0.022 0.000 0.748 429 K CB 0.359 32.849 32.500 -0.017 0.000 0.839 429 K HN 0.232 nan 8.250 nan 0.000 0.503 430 D N 1.274 121.654 120.400 -0.034 0.000 3.612 430 D HA 0.217 4.857 4.640 0.001 0.000 0.152 430 D C -0.695 175.573 176.300 -0.054 0.000 1.365 430 D CA -0.150 53.827 54.000 -0.037 0.000 1.440 430 D CB 1.117 41.904 40.800 -0.022 0.000 1.533 430 D HN 0.145 nan 8.370 nan 0.000 0.347 431 K N 0.800 121.177 120.400 -0.039 0.000 3.253 431 K HA 0.553 4.874 4.320 0.001 0.000 0.174 431 K C 0.240 176.836 176.600 -0.006 0.000 1.071 431 K CA -0.213 56.057 56.287 -0.029 0.000 0.836 431 K CB 1.895 34.388 32.500 -0.012 0.000 0.922 431 K HN -0.008 nan 8.250 nan 0.000 0.565 432 R N 0.003 120.507 120.500 0.006 0.000 2.851 432 R HA 0.282 4.622 4.340 0.001 0.000 0.177 432 R C -0.801 175.601 176.300 0.170 0.000 0.888 432 R CA -0.409 55.718 56.100 0.046 0.000 1.326 432 R CB 0.450 30.765 30.300 0.025 0.000 1.668 432 R HN 0.245 nan 8.270 nan 0.000 0.575 433 F N 2.037 121.992 119.950 0.008 0.000 2.057 433 F HA -0.193 4.334 4.527 0.001 0.000 0.415 433 F C -2.121 173.693 175.800 0.022 0.000 1.176 433 F CA -0.767 57.240 58.000 0.013 0.000 1.347 433 F CB 0.029 39.031 39.000 0.002 0.000 2.135 433 F HN 0.075 nan 8.300 nan 0.000 0.730 448 I N 3.281 123.894 120.570 0.071 0.000 3.621 448 I HA -0.159 4.012 4.170 0.001 0.000 0.335 448 I C 1.775 177.912 176.117 0.033 0.000 0.910 448 I CA 0.702 62.038 61.300 0.059 0.000 3.029 448 I CB -0.427 37.626 38.000 0.087 0.000 1.853 448 I HN 0.367 nan 8.210 nan 0.000 1.400 449 R N 1.969 122.485 120.500 0.027 0.000 2.148 449 R HA -0.086 4.255 4.340 0.001 0.000 0.227 449 R C 0.505 176.812 176.300 0.012 0.000 1.103 449 R CA 1.197 57.307 56.100 0.017 0.000 0.983 449 R CB 0.231 30.533 30.300 0.003 0.000 0.874 449 R HN 0.569 nan 8.270 nan 0.000 0.451 450 S N -0.877 114.839 115.700 0.025 0.000 2.572 450 S HA 0.460 4.931 4.470 0.001 0.000 0.274 450 S C -1.327 173.390 174.600 0.196 0.000 1.150 450 S CA -1.114 57.139 58.200 0.087 0.000 0.944 450 S CB 1.783 64.999 63.200 0.027 0.000 1.071 450 S HN 0.078 nan 8.310 nan 0.000 0.479 451 L N 3.294 124.615 121.223 0.163 0.000 2.406 451 L HA 0.725 5.066 4.340 0.001 0.000 0.272 451 L C -1.746 174.973 176.870 -0.253 0.000 0.980 451 L CA -0.709 54.091 54.840 -0.068 0.000 0.831 451 L CB 1.738 43.618 42.059 -0.297 0.000 1.253 451 L HN 0.828 nan 8.230 nan 0.000 0.406 452 L N 5.551 126.379 121.223 -0.659 0.000 2.298 452 L HA 0.523 4.864 4.340 0.001 0.000 0.284 452 L C -1.155 175.477 176.870 -0.396 0.000 1.013 452 L CA -0.148 54.255 54.840 -0.729 0.000 0.824 452 L CB 1.008 42.267 42.059 -1.334 0.000 1.221 452 L HN 0.722 nan 8.230 nan 0.000 0.418 453 C N 3.561 122.705 119.300 -0.259 0.000 2.319 453 C HA 0.772 5.233 4.460 0.001 0.000 0.323 453 C C 0.255 175.169 174.990 -0.127 0.000 1.277 453 C CA -0.209 58.700 59.018 -0.181 0.000 1.517 453 C CB 1.091 28.749 27.740 -0.136 0.000 2.206 453 C HN 0.931 nan 8.230 nan 0.000 0.486 454 T N 6.953 121.439 114.554 -0.113 0.000 2.885 454 T HA 0.544 4.895 4.350 0.001 0.000 0.285 454 T C -2.775 171.887 174.700 -0.064 0.000 1.019 454 T CA -0.910 61.146 62.100 -0.073 0.000 1.010 454 T CB 1.842 70.675 68.868 -0.058 0.000 1.022 454 T HN 0.490 nan 8.240 nan 0.000 0.466 455 P HA 0.391 nan 4.420 nan 0.000 0.292 455 P C -0.488 176.784 177.300 -0.045 0.000 1.326 455 P CA -0.497 62.578 63.100 -0.042 0.000 0.787 455 P CB 0.345 32.030 31.700 -0.024 0.000 0.903 456 I N 3.959 124.501 120.570 -0.047 0.000 2.573 456 I HA -0.024 4.147 4.170 0.001 0.000 0.295 456 I C 1.481 177.575 176.117 -0.038 0.000 1.141 456 I CA 0.380 61.656 61.300 -0.041 0.000 1.364 456 I CB -0.343 37.635 38.000 -0.038 0.000 1.447 456 I HN 0.248 nan 8.210 nan 0.000 0.571 457 K N 5.012 125.386 120.400 -0.043 0.000 2.916 457 K HA 0.191 4.512 4.320 0.001 0.000 0.320 457 K C 0.238 176.820 176.600 -0.031 0.000 1.032 457 K CA -0.008 56.255 56.287 -0.039 0.000 1.074 457 K CB 0.297 32.766 32.500 -0.052 0.000 1.192 457 K HN 0.751 nan 8.250 nan 0.000 0.468 458 N N -3.039 115.644 118.700 -0.029 0.000 3.204 458 N HA 0.273 5.014 4.740 0.001 0.000 0.285 458 N C 0.818 176.319 175.510 -0.016 0.000 1.536 458 N CA -0.368 52.674 53.050 -0.014 0.000 0.832 458 N CB 0.735 39.219 38.487 -0.005 0.000 1.645 458 N HN 0.314 nan 8.380 nan 0.000 0.586 459 G N 0.641 109.441 108.800 0.000 0.000 2.907 459 G HA2 -0.408 3.552 3.960 0.001 0.000 0.235 459 G HA3 -0.408 3.552 3.960 0.001 0.000 0.235 459 G C 0.860 175.749 174.900 -0.018 0.000 1.198 459 G CA 1.511 46.611 45.100 -0.000 0.000 0.766 459 G HN 0.664 nan 8.290 nan 0.000 0.763 460 K N 0.265 120.655 120.400 -0.017 0.000 2.525 460 K HA 0.100 4.421 4.320 0.001 0.000 0.192 460 K C 0.425 177.003 176.600 -0.036 0.000 1.029 460 K CA 0.202 56.474 56.287 -0.025 0.000 1.029 460 K CB 0.193 32.683 32.500 -0.018 0.000 0.814 460 K HN 0.181 nan 8.250 nan 0.000 0.503 461 K N 0.494 120.870 120.400 -0.039 0.000 3.167 461 K HA -0.196 4.124 4.320 0.001 0.000 0.272 461 K C -0.441 176.134 176.600 -0.041 0.000 1.137 461 K CA 1.221 57.478 56.287 -0.050 0.000 0.800 461 K CB -2.419 30.037 32.500 -0.073 0.000 1.253 461 K HN 0.748 nan 8.250 nan 0.000 0.497 462 N N -1.605 117.078 118.700 -0.029 0.000 2.082 462 N HA 0.058 4.798 4.740 0.001 0.000 0.228 462 N C -0.055 175.447 175.510 -0.014 0.000 1.341 462 N CA -0.690 52.346 53.050 -0.023 0.000 0.873 462 N CB 0.980 39.455 38.487 -0.020 0.000 1.137 462 N HN -0.030 nan 8.380 nan 0.000 0.505 463 K N 0.916 121.309 120.400 -0.011 0.000 2.400 463 K HA 0.423 4.744 4.320 0.001 0.000 0.246 463 K C -0.969 175.629 176.600 -0.003 0.000 0.995 463 K CA -0.653 55.633 56.287 -0.001 0.000 0.840 463 K CB 3.229 35.731 32.500 0.004 0.000 1.293 463 K HN -0.181 nan 8.250 nan 0.000 0.445 464 V N 4.694 124.613 119.914 0.008 0.000 2.611 464 V HA 0.079 4.200 4.120 0.001 0.000 0.286 464 V C 1.660 177.753 176.094 -0.001 0.000 1.118 464 V CA -0.210 62.092 62.300 0.003 0.000 1.334 464 V CB -0.545 31.288 31.823 0.016 0.000 1.555 464 V HN 0.804 nan 8.190 nan 0.000 0.594 465 I N 1.299 121.866 120.570 -0.005 0.000 2.946 465 I HA -0.361 3.810 4.170 0.001 0.000 0.220 465 I C 1.212 177.304 176.117 -0.042 0.000 0.832 465 I CA 2.357 63.650 61.300 -0.013 0.000 1.198 465 I CB -0.684 37.309 38.000 -0.012 0.000 0.936 465 I HN 0.636 nan 8.210 nan 0.000 0.370 466 G N -1.149 107.612 108.800 -0.066 0.000 2.548 466 G HA2 0.582 4.542 3.960 0.001 0.000 0.301 466 G HA3 0.582 4.542 3.960 0.001 0.000 0.301 466 G C -1.737 173.083 174.900 -0.133 0.000 1.349 466 G CA -0.240 44.784 45.100 -0.127 0.000 0.792 466 G HN -0.036 nan 8.290 nan 0.000 0.481 467 V N -0.861 118.955 119.914 -0.163 0.000 2.932 467 V HA 0.585 4.706 4.120 0.001 0.000 0.307 467 V C -0.895 175.118 176.094 -0.135 0.000 1.147 467 V CA -0.747 61.459 62.300 -0.156 0.000 0.951 467 V CB 1.794 33.495 31.823 -0.202 0.000 1.031 467 V HN 1.097 nan 8.190 nan 0.000 0.426 468 C N 5.037 124.262 119.300 -0.124 0.000 2.379 468 C HA 0.904 5.364 4.460 0.001 0.000 0.323 468 C C -0.483 174.423 174.990 -0.142 0.000 1.262 468 C CA -0.204 58.763 59.018 -0.085 0.000 1.581 468 C CB 0.725 28.439 27.740 -0.043 0.000 2.221 468 C HN 1.060 nan 8.230 nan 0.000 0.497 469 Q N 5.588 125.315 119.800 -0.123 0.000 2.379 469 Q HA 0.868 5.209 4.340 0.001 0.000 0.278 469 Q C -1.896 174.064 176.000 -0.068 0.000 1.068 469 Q CA -0.771 54.947 55.803 -0.142 0.000 0.816 469 Q CB 1.512 30.128 28.738 -0.203 0.000 1.387 469 Q HN 0.747 nan 8.270 nan 0.000 0.413 470 L N 0.932 122.086 121.223 -0.115 0.000 2.350 470 L HA 0.906 5.246 4.340 0.001 0.000 0.260 470 L C -0.775 176.119 176.870 0.041 0.000 1.015 470 L CA -1.494 53.333 54.840 -0.023 0.000 0.821 470 L CB 2.321 44.381 42.059 0.001 0.000 1.370 470 L HN 0.640 nan 8.230 nan 0.000 0.416 471 V N -1.213 118.781 119.914 0.134 0.000 2.638 471 V HA 0.617 4.738 4.120 0.001 0.000 0.306 471 V C -0.842 175.343 176.094 0.152 0.000 1.052 471 V CA -0.780 61.609 62.300 0.147 0.000 0.885 471 V CB 1.459 33.327 31.823 0.075 0.000 0.999 471 V HN 0.873 nan 8.190 nan 0.000 0.424 472 N N 1.055 119.831 118.700 0.127 0.000 2.469 472 N HA -0.163 4.577 4.740 0.001 0.000 0.283 472 N C -0.497 174.932 175.510 -0.135 0.000 1.326 472 N CA 0.971 54.007 53.050 -0.024 0.000 0.646 472 N CB -0.469 38.013 38.487 -0.010 0.000 0.894 472 N HN 1.141 nan 8.380 nan 0.000 0.533 473 K N 2.225 122.345 120.400 -0.468 0.000 2.383 473 K HA 0.318 4.638 4.320 0.001 0.000 0.286 473 K C 0.224 176.637 176.600 -0.312 0.000 1.051 473 K CA 0.071 56.025 56.287 -0.556 0.000 0.974 473 K CB 0.379 32.180 32.500 -1.166 0.000 0.968 473 K HN 0.460 nan 8.250 nan 0.000 0.475 474 M N 3.974 123.456 119.600 -0.196 0.000 2.053 474 M HA 0.258 4.738 4.480 0.001 0.000 0.297 474 M C -0.487 175.741 176.300 -0.119 0.000 0.921 474 M CA -0.862 54.355 55.300 -0.139 0.000 0.918 474 M CB 1.546 34.089 32.600 -0.095 0.000 1.499 474 M HN 0.568 nan 8.290 nan 0.000 0.422 475 E N 1.714 121.843 120.200 -0.118 0.000 2.481 475 E HA -0.004 4.346 4.350 0.001 0.000 0.263 475 E C -0.869 175.682 176.600 -0.082 0.000 0.992 475 E CA 0.222 56.561 56.400 -0.101 0.000 0.938 475 E CB 0.853 30.497 29.700 -0.094 0.000 0.933 475 E HN 0.622 nan 8.360 nan 0.000 0.453 476 E N 2.330 122.483 120.200 -0.079 0.000 2.349 476 E HA 0.151 4.502 4.350 0.001 0.000 0.265 476 E C -0.448 176.120 176.600 -0.052 0.000 1.064 476 E CA 0.105 56.465 56.400 -0.066 0.000 0.886 476 E CB 0.402 30.058 29.700 -0.072 0.000 1.036 476 E HN 0.757 nan 8.360 nan 0.000 0.413 477 N N 0.856 119.531 118.700 -0.043 0.000 3.057 477 N HA -0.154 4.587 4.740 0.001 0.000 0.246 477 N C -0.508 174.983 175.510 -0.032 0.000 1.093 477 N CA 0.612 53.642 53.050 -0.034 0.000 0.818 477 N CB -0.648 37.821 38.487 -0.030 0.000 1.115 477 N HN 0.513 nan 8.380 nan 0.000 0.545 478 T N -2.927 111.606 114.554 -0.035 0.000 3.652 478 T HA 0.301 4.652 4.350 0.001 0.000 0.172 478 T C 0.862 175.540 174.700 -0.036 0.000 0.635 478 T CA 0.843 62.922 62.100 -0.036 0.000 0.911 478 T CB -0.382 68.459 68.868 -0.045 0.000 0.805 478 T HN 0.546 nan 8.240 nan 0.000 0.289 479 G N 1.834 110.607 108.800 -0.044 0.000 2.258 479 G HA2 -0.235 3.726 3.960 0.001 0.000 0.233 479 G HA3 -0.235 3.726 3.960 0.001 0.000 0.233 479 G C 0.136 175.007 174.900 -0.049 0.000 1.006 479 G CA 0.767 45.841 45.100 -0.043 0.000 0.620 479 G HN 0.756 nan 8.290 nan 0.000 0.511 480 K N 1.587 121.956 120.400 -0.052 0.000 2.511 480 K HA 0.363 4.684 4.320 0.001 0.000 0.280 480 K C 0.894 177.450 176.600 -0.074 0.000 1.008 480 K CA -0.043 56.211 56.287 -0.055 0.000 1.050 480 K CB 0.456 32.923 32.500 -0.055 0.000 0.889 480 K HN 0.137 nan 8.250 nan 0.000 0.484 481 V N 4.037 123.909 119.914 -0.070 0.000 3.441 481 V HA 0.276 4.397 4.120 0.001 0.000 0.300 481 V C 0.155 176.184 176.094 -0.109 0.000 1.091 481 V CA -0.076 62.168 62.300 -0.093 0.000 1.099 481 V CB 1.093 32.875 31.823 -0.069 0.000 1.138 481 V HN 0.982 nan 8.190 nan 0.000 0.471 482 K N 2.008 122.319 120.400 -0.148 0.000 2.841 482 K HA 0.183 4.504 4.320 0.001 0.000 0.298 482 K C -3.170 173.263 176.600 -0.278 0.000 1.137 482 K CA -0.855 55.325 56.287 -0.179 0.000 0.937 482 K CB 1.992 34.386 32.500 -0.177 0.000 1.377 482 K HN 0.407 nan 8.250 nan 0.000 0.390 483 P HA 0.260 nan 4.420 nan 0.000 0.277 483 P C -0.495 176.604 177.300 -0.335 0.000 1.276 483 P CA -0.257 62.731 63.100 -0.188 0.000 0.788 483 P CB 0.320 31.986 31.700 -0.058 0.000 1.114 484 F N -0.176 119.760 119.950 -0.024 0.000 2.440 484 F HA 0.382 4.910 4.527 0.001 0.000 0.328 484 F C 1.165 176.962 175.800 -0.005 0.000 1.070 484 F CA 0.075 58.069 58.000 -0.010 0.000 1.011 484 F CB 0.809 39.807 39.000 -0.005 0.000 1.226 484 F HN 0.337 nan 8.300 nan 0.000 0.491 485 N N -0.166 118.646 118.700 0.187 0.000 3.167 485 N HA 0.377 5.118 4.740 0.001 0.000 0.323 485 N C 0.472 176.053 175.510 0.119 0.000 1.478 485 N CA -1.031 52.084 53.050 0.110 0.000 0.753 485 N CB 0.558 39.078 38.487 0.056 0.000 1.721 485 N HN 0.475 nan 8.380 nan 0.000 0.618 486 R N -0.105 120.444 120.500 0.083 0.000 2.091 486 R HA -0.101 4.240 4.340 0.001 0.000 0.238 486 R C 1.531 177.894 176.300 0.106 0.000 1.136 486 R CA 1.553 57.700 56.100 0.078 0.000 0.959 486 R CB -0.477 29.855 30.300 0.054 0.000 0.856 486 R HN 0.677 nan 8.270 nan 0.000 0.437 487 N N 0.166 118.939 118.700 0.122 0.000 2.037 487 N HA -0.227 4.513 4.740 0.001 0.000 0.196 487 N C 1.088 176.726 175.510 0.213 0.000 1.034 487 N CA 2.089 55.238 53.050 0.166 0.000 0.861 487 N CB -0.191 38.400 38.487 0.174 0.000 1.039 487 N HN 0.329 nan 8.380 nan 0.000 0.427 488 D N 0.411 120.942 120.400 0.218 0.000 2.149 488 D HA -0.092 4.548 4.640 0.001 0.000 0.201 488 D C 1.708 178.149 176.300 0.236 0.000 0.972 488 D CA 0.805 54.974 54.000 0.281 0.000 0.835 488 D CB -0.035 40.993 40.800 0.380 0.000 0.966 488 D HN 0.472 nan 8.370 nan 0.000 0.476 489 E N 0.681 120.974 120.200 0.155 0.000 2.058 489 E HA -0.180 4.171 4.350 0.001 0.000 0.194 489 E C 2.203 178.857 176.600 0.090 0.000 0.997 489 E CA 0.747 57.196 56.400 0.081 0.000 0.801 489 E CB -0.040 29.689 29.700 0.049 0.000 0.746 489 E HN 0.272 nan 8.360 nan 0.000 0.450 490 Q N -0.018 119.847 119.800 0.108 0.000 2.079 490 Q HA -0.151 4.190 4.340 0.001 0.000 0.200 490 Q C 2.125 178.158 176.000 0.056 0.000 0.974 490 Q CA 1.055 56.898 55.803 0.066 0.000 0.840 490 Q CB -0.236 28.548 28.738 0.077 0.000 0.898 490 Q HN 0.314 nan 8.270 nan 0.000 0.430 491 F N 0.747 120.750 119.950 0.088 0.000 2.186 491 F HA -0.183 4.344 4.527 0.001 0.000 0.299 491 F C 1.955 177.838 175.800 0.139 0.000 1.090 491 F CA 0.720 58.786 58.000 0.111 0.000 1.307 491 F CB -0.038 39.068 39.000 0.176 0.000 1.019 491 F HN 0.013 nan 8.300 nan 0.000 0.489 492 L N 0.767 122.117 121.223 0.211 0.000 2.179 492 L HA -0.069 4.271 4.340 0.001 0.000 0.208 492 L C 2.315 179.179 176.870 -0.009 0.000 1.096 492 L CA 1.717 56.655 54.840 0.163 0.000 0.779 492 L CB -0.797 41.361 42.059 0.165 0.000 0.922 492 L HN 0.252 nan 8.230 nan 0.000 0.443 493 E N -0.241 119.933 120.200 -0.043 0.000 2.085 493 E HA -0.239 4.112 4.350 0.001 0.000 0.194 493 E C 2.021 178.529 176.600 -0.153 0.000 0.994 493 E CA 1.708 58.055 56.400 -0.088 0.000 0.801 493 E CB -0.154 29.497 29.700 -0.082 0.000 0.743 493 E HN 0.511 nan 8.360 nan 0.000 0.453 494 A N -0.423 122.273 122.820 -0.206 0.000 1.855 494 A HA -0.003 4.318 4.320 0.001 0.000 0.213 494 A C 2.111 179.541 177.584 -0.255 0.000 1.195 494 A CA 0.934 52.839 52.037 -0.220 0.000 0.610 494 A CB -0.930 17.963 19.000 -0.179 0.000 0.837 494 A HN 0.418 nan 8.150 nan 0.000 0.444 495 F N -0.103 119.598 119.950 -0.416 0.000 2.333 495 F HA -0.115 4.413 4.527 0.001 0.000 0.300 495 F C 2.229 177.991 175.800 -0.064 0.000 1.083 495 F CA 1.087 58.943 58.000 -0.240 0.000 1.395 495 F CB 0.165 39.000 39.000 -0.274 0.000 1.056 495 F HN 0.073 nan 8.300 nan 0.000 0.529 496 V N -0.086 119.858 119.914 0.050 0.000 2.358 496 V HA -0.286 3.835 4.120 0.001 0.000 0.246 496 V C 2.163 178.234 176.094 -0.038 0.000 1.047 496 V CA 1.764 64.081 62.300 0.027 0.000 1.035 496 V CB -0.322 31.489 31.823 -0.021 0.000 0.658 496 V HN 0.225 nan 8.190 nan 0.000 0.452 497 I N -0.590 119.889 120.570 -0.152 0.000 2.065 497 I HA -0.351 3.820 4.170 0.001 0.000 0.236 497 I C 2.197 178.222 176.117 -0.153 0.000 1.028 497 I CA 2.481 63.635 61.300 -0.244 0.000 1.299 497 I CB -0.557 37.155 38.000 -0.480 0.000 1.015 497 I HN 0.225 nan 8.210 nan 0.000 0.396 498 F N -0.349 119.610 119.950 0.014 0.000 2.065 498 F HA -0.332 4.196 4.527 0.001 0.000 0.298 498 F C 2.820 178.586 175.800 -0.056 0.000 1.112 498 F CA 1.478 59.527 58.000 0.081 0.000 1.212 498 F CB -1.090 37.938 39.000 0.047 0.000 0.975 498 F HN 0.234 nan 8.300 nan 0.000 0.476 499 C N 0.609 119.987 119.300 0.129 0.000 2.336 499 C HA -0.301 4.160 4.460 0.001 0.000 0.272 499 C C 3.082 178.071 174.990 -0.002 0.000 1.160 499 C CA 1.392 60.434 59.018 0.040 0.000 1.783 499 C CB -1.755 26.042 27.740 0.094 0.000 2.050 499 C HN 0.768 nan 8.230 nan 0.000 0.443 500 G N 0.498 109.301 108.800 0.006 0.000 2.855 500 G HA2 -0.336 3.625 3.960 0.001 0.000 0.227 500 G HA3 -0.336 3.625 3.960 0.001 0.000 0.227 500 G C 1.265 176.182 174.900 0.028 0.000 1.245 500 G CA 1.838 46.939 45.100 0.002 0.000 0.781 500 G HN 0.575 nan 8.290 nan 0.000 0.666 501 L N 1.233 122.512 121.223 0.093 0.000 2.017 501 L HA 0.072 4.413 4.340 0.001 0.000 0.208 501 L C 3.255 180.193 176.870 0.114 0.000 1.073 501 L CA 1.290 56.231 54.840 0.168 0.000 0.745 501 L CB -1.260 41.013 42.059 0.358 0.000 0.894 501 L HN 0.383 nan 8.230 nan 0.000 0.432 502 G N 0.920 109.671 108.800 -0.081 0.000 2.766 502 G HA2 -0.350 3.611 3.960 0.001 0.000 0.222 502 G HA3 -0.350 3.611 3.960 0.001 0.000 0.222 502 G C 1.495 176.336 174.900 -0.098 0.000 1.225 502 G CA 1.779 46.700 45.100 -0.299 0.000 0.784 502 G HN 0.305 nan 8.290 nan 0.000 0.631 503 I N -0.037 120.498 120.570 -0.059 0.000 2.087 503 I HA -0.180 3.990 4.170 0.001 0.000 0.231 503 I C 2.684 178.807 176.117 0.010 0.000 1.058 503 I CA 1.765 63.050 61.300 -0.026 0.000 1.328 503 I CB -0.677 37.310 38.000 -0.022 0.000 1.079 503 I HN 0.433 nan 8.210 nan 0.000 0.397 504 Q N 0.690 120.501 119.800 0.019 0.000 2.263 504 Q HA -0.415 3.926 4.340 0.001 0.000 0.221 504 Q C 1.679 177.711 176.000 0.054 0.000 1.071 504 Q CA 3.052 58.877 55.803 0.037 0.000 0.966 504 Q CB -0.451 28.311 28.738 0.041 0.000 1.094 504 Q HN 0.531 nan 8.270 nan 0.000 0.454 505 N N -1.635 117.103 118.700 0.062 0.000 2.290 505 N HA -0.028 4.713 4.740 0.001 0.000 0.179 505 N C 1.500 177.059 175.510 0.082 0.000 1.016 505 N CA 1.474 54.572 53.050 0.080 0.000 0.871 505 N CB 0.105 38.656 38.487 0.106 0.000 0.987 505 N HN 0.283 nan 8.380 nan 0.000 0.431 506 T N 0.903 115.492 114.554 0.058 0.000 2.708 506 T HA -0.167 4.183 4.350 0.001 0.000 0.266 506 T C 1.629 176.411 174.700 0.136 0.000 1.037 506 T CA 1.082 63.231 62.100 0.081 0.000 1.146 506 T CB -0.374 68.517 68.868 0.038 0.000 0.865 506 T HN 0.281 nan 8.240 nan 0.000 0.435 507 Q N 0.492 120.346 119.800 0.089 0.000 2.142 507 Q HA -0.180 4.160 4.340 0.001 0.000 0.213 507 Q C 2.366 178.421 176.000 0.091 0.000 1.004 507 Q CA 1.491 57.341 55.803 0.079 0.000 0.883 507 Q CB -0.386 28.384 28.738 0.054 0.000 0.939 507 Q HN 0.447 nan 8.270 nan 0.000 0.413 508 M N -0.973 118.688 119.600 0.101 0.000 2.374 508 M HA -0.153 4.328 4.480 0.001 0.000 0.264 508 M C 1.873 178.250 176.300 0.128 0.000 1.067 508 M CA 1.172 56.530 55.300 0.095 0.000 1.103 508 M CB -0.396 32.260 32.600 0.094 0.000 1.402 508 M HN 0.289 nan 8.290 nan 0.000 0.444 509 Y N 1.530 121.844 120.300 0.023 0.000 2.177 509 Y HA -0.088 4.463 4.550 0.001 0.000 0.291 509 Y C 2.060 177.972 175.900 0.021 0.000 1.117 509 Y CA 1.484 59.598 58.100 0.022 0.000 1.114 509 Y CB -0.304 38.171 38.460 0.024 0.000 1.017 509 Y HN 0.234 nan 8.280 nan 0.000 0.505 510 E N 0.414 120.649 120.200 0.057 0.000 2.187 510 E HA -0.278 4.073 4.350 0.001 0.000 0.199 510 E C 2.043 178.613 176.600 -0.050 0.000 1.004 510 E CA 1.066 57.450 56.400 -0.028 0.000 0.813 510 E CB -0.416 29.320 29.700 0.060 0.000 0.736 510 E HN 0.556 nan 8.360 nan 0.000 0.468 511 A N 0.809 123.619 122.820 -0.016 0.000 2.248 511 A HA -0.033 4.288 4.320 0.001 0.000 0.210 511 A C 2.071 179.624 177.584 -0.050 0.000 1.174 511 A CA 0.847 52.873 52.037 -0.018 0.000 0.750 511 A CB -0.054 18.952 19.000 0.010 0.000 0.780 511 A HN 0.158 nan 8.150 nan 0.000 0.478 512 V N -2.569 117.277 119.914 -0.113 0.000 3.484 512 V HA 0.050 4.171 4.120 0.001 0.000 0.252 512 V C 1.786 177.774 176.094 -0.177 0.000 1.282 512 V CA 0.506 62.726 62.300 -0.133 0.000 1.104 512 V CB -0.446 31.290 31.823 -0.145 0.000 0.868 512 V HN 0.453 nan 8.190 nan 0.000 0.457 513 E N 1.082 121.129 120.200 -0.255 0.000 2.160 513 E HA -0.225 4.126 4.350 0.001 0.000 0.195 513 E C 2.276 178.817 176.600 -0.099 0.000 0.991 513 E CA 1.376 57.659 56.400 -0.194 0.000 0.810 513 E CB 0.005 29.583 29.700 -0.204 0.000 0.742 513 E HN 0.480 nan 8.360 nan 0.000 0.466 514 R N -0.096 120.358 120.500 -0.077 0.000 2.254 514 R HA 0.104 4.444 4.340 0.001 0.000 0.195 514 R C 1.927 178.207 176.300 -0.034 0.000 0.957 514 R CA 0.702 56.778 56.100 -0.041 0.000 1.024 514 R CB 0.167 30.453 30.300 -0.024 0.000 0.952 514 R HN 0.043 nan 8.270 nan 0.000 0.484 515 A N 0.575 123.369 122.820 -0.043 0.000 2.014 515 A HA -0.061 4.260 4.320 0.001 0.000 0.218 515 A C 1.879 179.444 177.584 -0.032 0.000 1.163 515 A CA 0.851 52.868 52.037 -0.032 0.000 0.652 515 A CB -0.170 18.811 19.000 -0.033 0.000 0.808 515 A HN 0.353 nan 8.150 nan 0.000 0.449 516 M N -1.135 118.440 119.600 -0.043 0.000 2.441 516 M HA 0.218 4.698 4.480 0.001 0.000 0.244 516 M C 1.295 177.579 176.300 -0.028 0.000 1.122 516 M CA 0.449 55.728 55.300 -0.036 0.000 1.041 516 M CB 0.374 32.945 32.600 -0.048 0.000 1.438 516 M HN 0.361 nan 8.290 nan 0.000 0.484 517 A N -0.383 122.421 122.820 -0.026 0.000 2.640 517 A HA 0.142 4.463 4.320 0.001 0.000 0.282 517 A C 1.471 179.047 177.584 -0.012 0.000 1.357 517 A CA 0.102 52.129 52.037 -0.017 0.000 0.946 517 A CB -0.295 18.695 19.000 -0.016 0.000 1.065 517 A HN 0.359 nan 8.150 nan 0.000 0.541 518 K N -0.880 119.512 120.400 -0.012 0.000 2.350 518 K HA 0.169 4.490 4.320 0.001 0.000 0.196 518 K C 1.954 178.550 176.600 -0.007 0.000 1.084 518 K CA 0.069 56.351 56.287 -0.008 0.000 0.967 518 K CB 0.213 32.708 32.500 -0.008 0.000 0.950 518 K HN 0.439 nan 8.250 nan 0.000 0.512 519 R N 1.014 121.509 120.500 -0.009 0.000 2.124 519 R HA -0.017 4.324 4.340 0.001 0.000 0.215 519 R C 0.700 176.996 176.300 -0.006 0.000 1.145 519 R CA 1.457 57.553 56.100 -0.007 0.000 0.898 519 R CB -0.331 29.964 30.300 -0.008 0.000 0.790 519 R HN 0.083 nan 8.270 nan 0.000 0.458 520 N N 0.000 118.696 118.700 -0.007 0.000 1.763 520 N HA 0.000 4.741 4.740 0.001 0.000 0.220 520 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 520 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 520 N HN 0.000 nan 8.380 nan 0.000 0.667