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 3gd3_1_D DATA FIRST_RESID 128 DATA SEQUENCE PSHVPFLLIG GGTAAFAAAR SIRARDPGAR VLIVSEDPEL PYMRPPLSKE DATA SEQUENCE LWFSDDPNVT KTLQFRQWNG KERSIYFQPP SFYVSAQDLP NIENGGVAVL DATA SEQUENCE TGKKVVHLDV RGNMVKLNDG SQITFEKCLI ATGGTPRSLS AIDRAGAEVK DATA SEQUENCE SRTTLFRKIG DFRALEKISR EVKSITVIGG GFLGSELACA LGRKSQASGI DATA SEQUENCE EVIQLFPEKG NMGKILPQYL SNWTMEKVKR EGVKVMPNAI VQSVGVSGGR DATA SEQUENCE LLIKLKDGRK VETDHIVTAV GLEPNVELAK TGGLEIDSDF GGFRVNAELQ DATA SEQUENCE ARSNIWVAGD AACFYDIKLG RRRVEHHDHA VVSGRLAGEN MTGAAKPYWH DATA SEQUENCE QSMFWSDLGP DVGYEAIGLV DSSLPTVGVF AKATAQDNPK SATEQSGTGI DATA SEQUENCE RSESETESEA SXXXXXXXXX XXXXXXXXXE DYGKGVIFYL RDKVVVGIVL DATA SEQUENCE WNVFNRMPIA RKIIKDGEQH EDLNEVAKLF NIH 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 128 P HA 0.000 nan 4.420 nan 0.000 0.216 128 P C 0.000 177.336 177.300 0.060 0.000 1.155 128 P CA 0.000 63.130 63.100 0.049 0.000 0.800 128 P CB 0.000 31.725 31.700 0.041 0.000 0.726 129 S N -1.153 114.593 115.700 0.077 0.000 2.540 129 S HA 0.257 4.727 4.470 0.000 0.000 0.222 129 S C 0.348 175.043 174.600 0.158 0.000 1.008 129 S CA 0.263 58.518 58.200 0.092 0.000 0.939 129 S CB 0.412 63.654 63.200 0.071 0.000 0.865 129 S HN 0.422 nan 8.310 nan 0.000 0.499 130 H N -0.619 118.476 119.070 0.041 0.000 3.046 130 H HA 0.693 5.249 4.556 0.000 0.000 0.361 130 H C -1.839 173.527 175.328 0.063 0.000 1.235 130 H CA -0.201 55.876 56.048 0.048 0.000 1.146 130 H CB 2.110 31.887 29.762 0.024 0.000 1.859 130 H HN 0.225 nan 8.280 nan 0.000 0.548 131 V N 5.725 125.235 119.914 -0.672 0.000 2.882 131 V HA 0.342 4.462 4.120 0.000 0.000 0.295 131 V C -2.412 173.431 176.094 -0.418 0.000 1.273 131 V CA -1.511 60.588 62.300 -0.335 0.000 0.949 131 V CB 2.599 34.370 31.823 -0.086 0.000 1.071 131 V HN 0.797 nan 8.190 nan 0.000 0.432 132 P HA 0.053 nan 4.420 nan 0.000 0.223 132 P C 0.054 177.057 177.300 -0.495 0.000 1.151 132 P CA 0.991 63.944 63.100 -0.244 0.000 0.787 132 P CB 0.027 31.658 31.700 -0.115 0.000 0.788 133 F N 0.265 120.198 119.950 -0.029 0.000 2.676 133 F HA 0.325 4.852 4.527 0.000 0.000 0.371 133 F C 0.037 175.789 175.800 -0.079 0.000 1.141 133 F CA -1.116 56.856 58.000 -0.046 0.000 1.133 133 F CB 1.161 40.124 39.000 -0.062 0.000 1.376 133 F HN -0.277 nan 8.300 nan 0.000 0.491 134 L N 4.978 126.186 121.223 -0.026 0.000 2.275 134 L HA 0.591 4.931 4.340 0.000 0.000 0.288 134 L C -1.136 175.669 176.870 -0.109 0.000 1.046 134 L CA -0.297 54.482 54.840 -0.102 0.000 0.805 134 L CB 0.705 42.619 42.059 -0.242 0.000 1.193 134 L HN 0.407 nan 8.230 nan 0.000 0.426 135 L N 6.989 128.183 121.223 -0.049 0.000 2.298 135 L HA 0.478 4.818 4.340 0.000 0.000 0.284 135 L C -0.437 176.409 176.870 -0.040 0.000 1.013 135 L CA -0.540 54.275 54.840 -0.042 0.000 0.824 135 L CB 1.437 43.493 42.059 -0.004 0.000 1.221 135 L HN 0.581 nan 8.230 nan 0.000 0.418 136 I N 2.894 123.425 120.570 -0.065 0.000 2.365 136 I HA 0.539 4.709 4.170 0.000 0.000 0.291 136 I C 0.820 176.930 176.117 -0.011 0.000 1.004 136 I CA -0.105 61.167 61.300 -0.047 0.000 1.311 136 I CB 1.357 39.307 38.000 -0.083 0.000 1.401 136 I HN 0.804 nan 8.210 nan 0.000 0.491 137 G N 3.874 112.684 108.800 0.017 0.000 2.767 137 G HA2 -0.012 3.948 3.960 0.000 0.000 0.686 137 G HA3 -0.012 3.948 3.960 0.000 0.000 0.686 137 G C -0.123 174.810 174.900 0.054 0.000 1.213 137 G CA -0.450 44.672 45.100 0.038 0.000 0.803 137 G HN 1.109 nan 8.290 nan 0.000 0.603 138 G N 0.980 109.823 108.800 0.071 0.000 4.373 138 G HA2 0.775 4.735 3.960 0.000 0.000 0.337 138 G HA3 0.775 4.735 3.960 0.000 0.000 0.337 138 G C 0.588 175.548 174.900 0.100 0.000 1.442 138 G CA 0.729 45.894 45.100 0.107 0.000 1.150 138 G HN 1.500 nan 8.290 nan 0.000 0.517 139 G N 0.146 109.002 108.800 0.093 0.000 3.264 139 G HA2 0.462 4.422 3.960 0.000 0.000 0.168 139 G HA3 0.462 4.422 3.960 0.000 0.000 0.168 139 G C 0.877 175.871 174.900 0.157 0.000 1.145 139 G CA 0.365 45.499 45.100 0.056 0.000 0.855 139 G HN 0.124 nan 8.290 nan 0.000 0.629 140 T N 0.902 115.516 114.554 0.100 0.000 2.976 140 T HA 0.197 4.547 4.350 0.000 0.000 0.257 140 T C 2.590 177.254 174.700 -0.060 0.000 1.051 140 T CA 1.431 63.572 62.100 0.069 0.000 1.141 140 T CB -0.169 68.748 68.868 0.081 0.000 0.881 140 T HN 0.526 nan 8.240 nan 0.000 0.461 141 A N 1.876 124.674 122.820 -0.038 0.000 1.898 141 A HA 0.267 4.587 4.320 0.000 0.000 0.216 141 A C 2.682 180.247 177.584 -0.032 0.000 1.181 141 A CA 1.669 53.666 52.037 -0.066 0.000 0.620 141 A CB -1.277 17.687 19.000 -0.060 0.000 0.819 141 A HN 0.473 nan 8.150 nan 0.000 0.442 142 A N -0.739 122.094 122.820 0.023 0.000 1.881 142 A HA -0.249 4.071 4.320 0.000 0.000 0.219 142 A C 2.112 179.739 177.584 0.072 0.000 1.215 142 A CA 2.068 54.140 52.037 0.058 0.000 0.648 142 A CB -0.970 18.099 19.000 0.114 0.000 0.832 142 A HN 0.767 nan 8.150 nan 0.000 0.455 143 F N 0.430 120.349 119.950 -0.051 0.000 2.084 143 F HA 0.011 4.538 4.527 0.000 0.000 0.296 143 F C 2.637 178.344 175.800 -0.154 0.000 1.111 143 F CA 1.495 59.444 58.000 -0.084 0.000 1.224 143 F CB -0.475 38.375 39.000 -0.250 0.000 0.991 143 F HN 0.271 nan 8.300 nan 0.000 0.471 144 A N 0.564 123.384 122.820 -0.000 0.000 1.917 144 A HA -0.193 4.127 4.320 0.000 0.000 0.219 144 A C 2.393 179.877 177.584 -0.166 0.000 1.182 144 A CA 2.138 54.122 52.037 -0.088 0.000 0.633 144 A CB -1.659 17.273 19.000 -0.113 0.000 0.819 144 A HN 0.555 nan 8.150 nan 0.000 0.448 145 A N -0.113 122.618 122.820 -0.148 0.000 1.851 145 A HA 0.077 4.397 4.320 0.000 0.000 0.216 145 A C 2.590 180.051 177.584 -0.205 0.000 1.195 145 A CA 2.690 54.632 52.037 -0.158 0.000 0.622 145 A CB -1.351 17.581 19.000 -0.114 0.000 0.831 145 A HN 1.260 nan 8.150 nan 0.000 0.444 146 A N -0.411 122.277 122.820 -0.220 0.000 1.869 146 A HA -0.265 4.055 4.320 0.000 0.000 0.218 146 A C 2.225 179.619 177.584 -0.317 0.000 1.203 146 A CA 1.969 53.847 52.037 -0.265 0.000 0.638 146 A CB -0.623 18.222 19.000 -0.259 0.000 0.831 146 A HN 0.466 nan 8.150 nan 0.000 0.450 147 R N -0.464 119.807 120.500 -0.382 0.000 2.105 147 R HA -0.110 4.230 4.340 0.000 0.000 0.239 147 R C 2.591 178.756 176.300 -0.225 0.000 1.135 147 R CA 1.464 57.377 56.100 -0.312 0.000 0.967 147 R CB -1.099 29.006 30.300 -0.325 0.000 0.861 147 R HN 0.617 nan 8.270 nan 0.000 0.442 148 S N 0.714 116.284 115.700 -0.217 0.000 2.355 148 S HA -0.054 4.416 4.470 0.000 0.000 0.222 148 S C 2.087 176.550 174.600 -0.228 0.000 1.031 148 S CA 0.735 58.821 58.200 -0.190 0.000 0.993 148 S CB -0.090 63.005 63.200 -0.175 0.000 0.859 148 S HN 0.190 nan 8.310 nan 0.000 0.453 149 I N 1.612 122.005 120.570 -0.294 0.000 2.151 149 I HA -0.226 3.944 4.170 0.000 0.000 0.243 149 I C 2.863 178.748 176.117 -0.386 0.000 1.080 149 I CA 1.312 62.359 61.300 -0.421 0.000 1.339 149 I CB -0.379 37.252 38.000 -0.614 0.000 1.039 149 I HN 0.226 nan 8.210 nan 0.000 0.409 150 R N 0.752 121.059 120.500 -0.323 0.000 2.103 150 R HA -0.184 4.156 4.340 0.000 0.000 0.242 150 R C 2.342 178.528 176.300 -0.190 0.000 1.142 150 R CA 1.777 57.726 56.100 -0.252 0.000 0.960 150 R CB -0.825 29.342 30.300 -0.220 0.000 0.858 150 R HN 0.449 nan 8.270 nan 0.000 0.439 151 A N 0.665 123.382 122.820 -0.171 0.000 1.897 151 A HA -0.129 4.191 4.320 0.000 0.000 0.215 151 A C 2.249 179.761 177.584 -0.119 0.000 1.181 151 A CA 1.194 53.155 52.037 -0.127 0.000 0.620 151 A CB -0.239 18.694 19.000 -0.112 0.000 0.821 151 A HN 0.082 nan 8.150 nan 0.000 0.443 152 R N -0.114 120.300 120.500 -0.143 0.000 2.075 152 R HA 0.072 4.412 4.340 0.000 0.000 0.226 152 R C -0.295 175.944 176.300 -0.103 0.000 1.114 152 R CA 1.080 57.110 56.100 -0.117 0.000 0.972 152 R CB 0.040 30.265 30.300 -0.125 0.000 0.869 152 R HN 0.408 nan 8.270 nan 0.000 0.437 153 D N -0.258 120.060 120.400 -0.138 0.000 2.492 153 D HA 0.268 4.908 4.640 0.000 0.000 0.248 153 D C -2.408 173.821 176.300 -0.117 0.000 1.101 153 D CA -2.223 51.717 54.000 -0.099 0.000 0.840 153 D CB 1.918 42.678 40.800 -0.067 0.000 1.209 153 D HN -0.116 nan 8.370 nan 0.000 0.524 154 P HA 0.126 nan 4.420 nan 0.000 0.300 154 P C 0.260 177.519 177.300 -0.068 0.000 1.294 154 P CA -0.221 62.834 63.100 -0.075 0.000 0.757 154 P CB 0.203 31.873 31.700 -0.049 0.000 1.377 155 G N -0.923 107.845 108.800 -0.055 0.000 2.121 155 G HA2 0.009 3.969 3.960 0.000 0.000 0.254 155 G HA3 0.009 3.969 3.960 0.000 0.000 0.254 155 G C 0.182 175.068 174.900 -0.023 0.000 0.763 155 G CA 0.598 45.675 45.100 -0.038 0.000 1.006 155 G HN 0.673 nan 8.290 nan 0.000 0.415 156 A N 1.079 123.865 122.820 -0.057 0.000 2.350 156 A HA 0.858 5.178 4.320 0.000 0.000 0.324 156 A C 0.311 177.876 177.584 -0.032 0.000 1.118 156 A CA -0.941 51.078 52.037 -0.031 0.000 0.783 156 A CB 1.206 20.103 19.000 -0.172 0.000 1.236 156 A HN 0.509 nan 8.150 nan 0.000 0.457 157 R N 1.023 121.575 120.500 0.087 0.000 2.229 157 R HA 0.527 4.867 4.340 0.000 0.000 0.332 157 R C -1.185 175.190 176.300 0.125 0.000 0.989 157 R CA -0.341 55.803 56.100 0.073 0.000 0.842 157 R CB 1.432 31.784 30.300 0.087 0.000 1.119 157 R HN 0.435 nan 8.270 nan 0.000 0.456 158 V N 4.405 124.333 119.914 0.023 0.000 2.495 158 V HA 0.417 4.537 4.120 0.000 0.000 0.298 158 V C -0.803 175.310 176.094 0.032 0.000 1.031 158 V CA -0.996 61.323 62.300 0.031 0.000 0.871 158 V CB 1.674 33.443 31.823 -0.089 0.000 0.988 158 V HN 0.495 nan 8.190 nan 0.000 0.432 159 L N 6.313 127.567 121.223 0.053 0.000 2.377 159 L HA 0.639 4.979 4.340 0.000 0.000 0.270 159 L C -0.631 176.265 176.870 0.043 0.000 0.991 159 L CA 0.049 54.917 54.840 0.047 0.000 0.851 159 L CB 1.032 43.113 42.059 0.036 0.000 1.218 159 L HN 0.578 nan 8.230 nan 0.000 0.420 160 I N 5.178 125.789 120.570 0.068 0.000 2.441 160 I HA 0.314 4.484 4.170 0.000 0.000 0.287 160 I C -0.416 175.736 176.117 0.058 0.000 1.049 160 I CA -0.354 60.989 61.300 0.072 0.000 1.381 160 I CB 1.354 39.435 38.000 0.135 0.000 1.409 160 I HN 0.308 nan 8.210 nan 0.000 0.523 161 V N 5.732 125.670 119.914 0.041 0.000 2.378 161 V HA 0.344 4.464 4.120 0.000 0.000 0.288 161 V C -0.108 176.013 176.094 0.045 0.000 1.016 161 V CA -0.356 61.967 62.300 0.038 0.000 0.840 161 V CB 1.536 33.375 31.823 0.026 0.000 0.994 161 V HN 0.769 nan 8.190 nan 0.000 0.431 162 S N 2.581 118.313 115.700 0.053 0.000 2.503 162 S HA 0.413 4.883 4.470 0.000 0.000 0.301 162 S C 0.733 175.370 174.600 0.061 0.000 1.087 162 S CA -0.467 57.772 58.200 0.064 0.000 1.042 162 S CB 2.113 65.364 63.200 0.085 0.000 1.043 162 S HN 0.893 nan 8.310 nan 0.000 0.489 163 E N 2.421 122.660 120.200 0.065 0.000 2.051 163 E HA -0.048 4.302 4.350 0.000 0.000 0.189 163 E C -0.381 176.260 176.600 0.068 0.000 0.979 163 E CA 0.646 57.083 56.400 0.062 0.000 0.803 163 E CB -0.065 29.671 29.700 0.061 0.000 0.761 163 E HN 0.713 nan 8.360 nan 0.000 0.451 164 D N 1.246 121.699 120.400 0.089 0.000 2.419 164 D HA -0.016 4.625 4.640 0.000 0.000 0.236 164 D C -2.124 174.230 176.300 0.089 0.000 1.165 164 D CA -1.076 52.986 54.000 0.104 0.000 0.882 164 D CB 0.865 41.767 40.800 0.172 0.000 1.201 164 D HN 0.109 nan 8.370 nan 0.000 0.443 165 P HA 0.179 nan 4.420 nan 0.000 0.220 165 P C -0.991 176.343 177.300 0.057 0.000 1.793 165 P CA -0.013 63.117 63.100 0.050 0.000 0.917 165 P CB 0.289 32.008 31.700 0.031 0.000 1.755 166 E N 0.367 120.632 120.200 0.108 0.000 2.331 166 E HA 0.319 4.669 4.350 0.000 0.000 0.275 166 E C -0.232 176.518 176.600 0.251 0.000 0.895 166 E CA -0.944 55.549 56.400 0.155 0.000 0.753 166 E CB 2.184 31.936 29.700 0.087 0.000 1.216 166 E HN 0.084 nan 8.360 nan 0.000 0.434 167 L N 2.239 123.612 121.223 0.249 0.000 2.439 167 L HA 0.259 4.599 4.340 0.000 0.000 0.269 167 L C -2.099 175.101 176.870 0.549 0.000 1.179 167 L CA -1.727 53.255 54.840 0.236 0.000 0.828 167 L CB -0.401 41.669 42.059 0.018 0.000 1.106 167 L HN 0.136 nan 8.230 nan 0.000 0.467 168 P HA -0.106 nan 4.420 nan 0.000 0.261 168 P C -1.530 175.881 177.300 0.185 0.000 1.158 168 P CA 0.754 64.120 63.100 0.444 0.000 0.758 168 P CB -0.118 32.008 31.700 0.710 0.000 0.763 169 Y N 1.396 121.529 120.300 -0.278 0.000 2.358 169 Y HA 0.433 4.983 4.550 0.000 0.000 0.324 169 Y C 0.013 175.582 175.900 -0.550 0.000 1.123 169 Y CA -1.679 55.983 58.100 -0.730 0.000 1.067 169 Y CB 0.723 38.770 38.460 -0.689 0.000 1.230 169 Y HN 0.244 nan 8.280 nan 0.000 0.429 170 M N 3.124 122.312 119.600 -0.688 0.000 2.248 170 M HA 0.348 4.828 4.480 0.000 0.000 0.345 170 M C -0.086 176.152 176.300 -0.103 0.000 1.243 170 M CA 0.292 55.531 55.300 -0.102 0.000 1.090 170 M CB 1.189 33.829 32.600 0.065 0.000 1.683 170 M HN 0.940 nan 8.290 nan 0.000 0.450 171 R N 2.344 122.820 120.500 -0.040 0.000 2.100 171 R HA 0.090 4.430 4.340 0.000 0.000 0.220 171 R C -0.771 175.441 176.300 -0.147 0.000 1.091 171 R CA 0.818 56.871 56.100 -0.079 0.000 0.986 171 R CB -1.656 28.620 30.300 -0.040 0.000 0.888 171 R HN 0.615 nan 8.270 nan 0.000 0.444 172 P HA -0.073 nan 4.420 nan 0.000 0.218 172 P C -1.670 175.463 177.300 -0.278 0.000 1.146 172 P CA 1.352 64.267 63.100 -0.308 0.000 0.813 172 P CB -0.873 30.589 31.700 -0.397 0.000 0.778 173 P HA -0.119 nan 4.420 nan 0.000 0.216 173 P C 1.440 178.471 177.300 -0.448 0.000 1.150 173 P CA 1.133 63.838 63.100 -0.659 0.000 0.837 173 P CB -0.543 30.564 31.700 -0.988 0.000 0.786 174 L N -0.692 120.350 121.223 -0.302 0.000 2.187 174 L HA -0.138 4.202 4.340 0.000 0.000 0.213 174 L C 1.835 178.805 176.870 0.166 0.000 1.100 174 L CA 1.848 56.566 54.840 -0.203 0.000 0.765 174 L CB -0.878 41.126 42.059 -0.092 0.000 0.904 174 L HN 0.124 nan 8.230 nan 0.000 0.437 175 S N -2.968 112.836 115.700 0.173 0.000 2.578 175 S HA 0.245 4.715 4.470 0.000 0.000 0.231 175 S C 0.841 175.574 174.600 0.222 0.000 0.994 175 S CA -0.626 57.729 58.200 0.258 0.000 0.956 175 S CB 0.522 63.830 63.200 0.180 0.000 0.870 175 S HN 0.320 nan 8.310 nan 0.000 0.494 176 K N 1.456 121.990 120.400 0.224 0.000 3.654 176 K HA 0.323 4.643 4.320 0.000 0.000 0.263 176 K C 0.980 177.913 176.600 0.556 0.000 1.476 176 K CA -0.168 56.349 56.287 0.383 0.000 1.369 176 K CB -0.033 32.557 32.500 0.151 0.000 2.428 176 K HN 0.035 nan 8.250 nan 0.000 0.520 177 E N 1.773 122.082 120.200 0.182 0.000 2.265 177 E HA -0.132 4.218 4.350 0.000 0.000 0.196 177 E C 2.001 178.787 176.600 0.310 0.000 0.996 177 E CA 0.787 57.363 56.400 0.293 0.000 0.832 177 E CB -0.079 29.479 29.700 -0.237 0.000 0.756 177 E HN 0.234 nan 8.360 nan 0.000 0.491 178 L N -0.539 120.689 121.223 0.008 0.000 2.046 178 L HA -0.155 4.185 4.340 0.000 0.000 0.208 178 L C 2.088 178.994 176.870 0.060 0.000 1.077 178 L CA 1.324 56.122 54.840 -0.070 0.000 0.747 178 L CB -0.336 41.394 42.059 -0.547 0.000 0.896 178 L HN 0.224 nan 8.230 nan 0.000 0.432 179 W N -1.178 120.154 121.300 0.053 0.000 2.525 179 W HA -0.119 4.541 4.660 0.000 0.000 0.259 179 W C 1.860 178.291 176.519 -0.147 0.000 1.253 179 W CA 0.391 57.690 57.345 -0.077 0.000 1.262 179 W CB -0.355 28.928 29.460 -0.295 0.000 1.122 179 W HN 0.010 nan 8.180 nan 0.000 0.607 180 F N 0.210 120.379 119.950 0.365 0.000 2.797 180 F HA 0.079 4.606 4.527 0.000 0.000 0.302 180 F C 1.693 177.620 175.800 0.210 0.000 1.130 180 F CA 0.144 58.311 58.000 0.277 0.000 1.387 180 F CB -0.611 38.575 39.000 0.310 0.000 1.107 180 F HN -0.322 nan 8.300 nan 0.000 0.577 181 S N -0.756 115.134 115.700 0.317 0.000 2.669 181 S HA 0.201 4.671 4.470 0.000 0.000 0.270 181 S C 0.574 175.267 174.600 0.155 0.000 1.225 181 S CA -0.649 57.686 58.200 0.224 0.000 0.991 181 S CB 1.383 64.701 63.200 0.197 0.000 0.987 181 S HN 0.117 nan 8.310 nan 0.000 0.552 182 D N -0.471 120.001 120.400 0.119 0.000 2.431 182 D HA 0.141 4.781 4.640 0.000 0.000 0.227 182 D C -0.553 175.785 176.300 0.062 0.000 1.030 182 D CA 0.160 54.211 54.000 0.085 0.000 0.897 182 D CB -0.639 40.205 40.800 0.074 0.000 1.058 182 D HN 0.547 nan 8.370 nan 0.000 0.500 183 D N 2.493 122.931 120.400 0.064 0.000 2.662 183 D HA -0.035 4.606 4.640 0.000 0.000 0.237 183 D C -1.423 174.897 176.300 0.035 0.000 1.154 183 D CA -0.462 53.566 54.000 0.047 0.000 0.861 183 D CB 1.177 42.008 40.800 0.052 0.000 1.146 183 D HN 0.054 nan 8.370 nan 0.000 0.518 184 P HA -0.048 nan 4.420 nan 0.000 0.225 184 P C 0.621 177.919 177.300 -0.003 0.000 1.156 184 P CA 0.673 63.774 63.100 0.002 0.000 0.787 184 P CB 0.344 32.043 31.700 -0.001 0.000 0.802 185 N N -0.762 117.943 118.700 0.009 0.000 2.463 185 N HA -0.016 4.724 4.740 0.000 0.000 0.181 185 N C 1.493 177.017 175.510 0.022 0.000 1.078 185 N CA 0.305 53.360 53.050 0.009 0.000 0.902 185 N CB -0.127 38.366 38.487 0.010 0.000 0.970 185 N HN 0.010 nan 8.380 nan 0.000 0.451 186 V N 1.235 121.171 119.914 0.037 0.000 2.392 186 V HA -0.240 3.880 4.120 0.000 0.000 0.249 186 V C 2.658 178.805 176.094 0.088 0.000 1.059 186 V CA 1.919 64.260 62.300 0.067 0.000 1.051 186 V CB -0.692 31.186 31.823 0.091 0.000 0.658 186 V HN 0.365 nan 8.190 nan 0.000 0.455 187 T N -1.197 113.389 114.554 0.054 0.000 2.881 187 T HA -0.202 4.148 4.350 0.000 0.000 0.270 187 T C 1.890 176.610 174.700 0.034 0.000 1.068 187 T CA 1.625 63.747 62.100 0.036 0.000 1.131 187 T CB -0.109 68.681 68.868 -0.130 0.000 0.871 187 T HN 0.537 nan 8.240 nan 0.000 0.479 188 K N 0.154 120.566 120.400 0.019 0.000 2.021 188 K HA -0.025 4.295 4.320 0.000 0.000 0.205 188 K C 2.664 179.286 176.600 0.037 0.000 1.047 188 K CA 1.809 58.106 56.287 0.017 0.000 0.943 188 K CB -0.312 32.191 32.500 0.005 0.000 0.725 188 K HN 0.510 nan 8.250 nan 0.000 0.439 189 T N -1.111 113.470 114.554 0.046 0.000 2.976 189 T HA 0.094 4.445 4.350 0.000 0.000 0.257 189 T C 1.061 175.816 174.700 0.091 0.000 1.051 189 T CA 0.232 62.365 62.100 0.055 0.000 1.141 189 T CB -0.196 68.694 68.868 0.036 0.000 0.881 189 T HN 0.262 nan 8.240 nan 0.000 0.461 190 L N 0.085 121.363 121.223 0.090 0.000 3.938 190 L HA -0.119 4.221 4.340 0.000 0.000 0.405 190 L C -0.662 176.264 176.870 0.092 0.000 1.202 190 L CA -0.154 54.740 54.840 0.090 0.000 0.920 190 L CB -1.878 40.208 42.059 0.045 0.000 2.054 190 L HN 0.389 nan 8.230 nan 0.000 0.815 191 Q N 1.373 121.209 119.800 0.059 0.000 2.406 191 Q HA 0.437 4.777 4.340 0.000 0.000 0.242 191 Q C -0.102 175.900 176.000 0.002 0.000 1.036 191 Q CA -0.005 55.782 55.803 -0.027 0.000 0.904 191 Q CB 0.694 29.408 28.738 -0.039 0.000 1.244 191 Q HN 0.346 nan 8.270 nan 0.000 0.478 192 F N 0.142 120.075 119.950 -0.030 0.000 2.397 192 F HA 0.584 5.111 4.527 0.000 0.000 0.331 192 F C 0.255 176.065 175.800 0.016 0.000 1.090 192 F CA -1.260 56.734 58.000 -0.010 0.000 1.065 192 F CB 0.870 39.840 39.000 -0.049 0.000 1.184 192 F HN 0.135 nan 8.300 nan 0.000 0.499 193 R N 2.820 123.478 120.500 0.264 0.000 2.390 193 R HA 0.262 4.602 4.340 0.000 0.000 0.291 193 R C -0.478 176.025 176.300 0.337 0.000 1.070 193 R CA -0.688 55.531 56.100 0.199 0.000 1.014 193 R CB 0.872 31.293 30.300 0.201 0.000 1.007 193 R HN 0.769 nan 8.270 nan 0.000 0.466 194 Q N 0.726 120.654 119.800 0.212 0.000 2.199 194 Q HA 0.080 4.420 4.340 0.000 0.000 0.232 194 Q C 0.845 177.098 176.000 0.422 0.000 0.969 194 Q CA -0.437 55.513 55.803 0.243 0.000 0.925 194 Q CB 1.055 29.845 28.738 0.085 0.000 1.198 194 Q HN 0.657 nan 8.270 nan 0.000 0.494 195 W N 0.880 122.190 121.300 0.016 0.000 2.335 195 W HA -0.217 4.443 4.660 0.000 0.000 0.311 195 W C 1.816 178.308 176.519 -0.045 0.000 1.213 195 W CA 0.864 58.182 57.345 -0.044 0.000 1.274 195 W CB -0.095 29.317 29.460 -0.080 0.000 1.148 195 W HN 0.739 nan 8.180 nan 0.000 0.498 196 N N -0.039 118.791 118.700 0.217 0.000 2.467 196 N HA 0.104 4.844 4.740 0.000 0.000 0.184 196 N C 1.103 176.652 175.510 0.065 0.000 1.106 196 N CA 1.602 54.707 53.050 0.092 0.000 0.892 196 N CB 0.060 38.575 38.487 0.046 0.000 0.969 196 N HN 0.287 nan 8.380 nan 0.000 0.454 197 G N 0.367 109.222 108.800 0.091 0.000 2.134 197 G HA2 -0.219 3.741 3.960 0.000 0.000 0.225 197 G HA3 -0.219 3.741 3.960 0.000 0.000 0.225 197 G C -0.659 174.269 174.900 0.048 0.000 1.944 197 G CA -0.231 44.907 45.100 0.064 0.000 1.512 197 G HN 0.403 nan 8.290 nan 0.000 0.493 198 K N 2.222 122.631 120.400 0.014 0.000 2.559 198 K HA 0.185 4.505 4.320 0.000 0.000 0.279 198 K C 0.407 176.976 176.600 -0.051 0.000 0.967 198 K CA 0.807 57.084 56.287 -0.017 0.000 1.000 198 K CB 0.107 32.591 32.500 -0.027 0.000 0.890 198 K HN 0.566 nan 8.250 nan 0.000 0.501 199 E N 1.541 121.686 120.200 -0.092 0.000 2.292 199 E HA 0.285 4.636 4.350 0.000 0.000 0.258 199 E C -0.376 176.059 176.600 -0.276 0.000 1.115 199 E CA -0.724 55.558 56.400 -0.197 0.000 0.929 199 E CB 1.109 30.701 29.700 -0.179 0.000 1.161 199 E HN 0.535 nan 8.360 nan 0.000 0.453 200 R N -1.256 118.940 120.500 -0.506 0.000 2.795 200 R HA 0.500 4.840 4.340 0.000 0.000 0.268 200 R C -1.282 174.681 176.300 -0.562 0.000 1.041 200 R CA -0.897 54.934 56.100 -0.449 0.000 0.927 200 R CB 1.136 31.226 30.300 -0.349 0.000 1.235 200 R HN 0.349 nan 8.270 nan 0.000 0.463 201 S N 0.180 115.701 115.700 -0.298 0.000 2.480 201 S HA 0.272 4.742 4.470 0.000 0.000 0.286 201 S C 0.914 175.468 174.600 -0.076 0.000 1.180 201 S CA -1.062 57.049 58.200 -0.148 0.000 1.075 201 S CB 0.606 63.798 63.200 -0.014 0.000 0.996 201 S HN 0.701 nan 8.310 nan 0.000 0.487 202 I N 4.397 124.964 120.570 -0.005 0.000 2.657 202 I HA -0.071 4.099 4.170 0.000 0.000 0.261 202 I C -0.521 175.364 176.117 -0.387 0.000 1.212 202 I CA 0.948 62.196 61.300 -0.085 0.000 1.453 202 I CB -0.044 37.827 38.000 -0.214 0.000 1.092 202 I HN 0.656 nan 8.210 nan 0.000 0.452 203 Y N -1.003 119.183 120.300 -0.191 0.000 2.354 203 Y HA 0.172 4.722 4.550 0.000 0.000 0.322 203 Y C 0.819 176.496 175.900 -0.371 0.000 1.253 203 Y CA -0.680 57.248 58.100 -0.287 0.000 1.272 203 Y CB 0.325 38.729 38.460 -0.093 0.000 1.255 203 Y HN -0.130 nan 8.280 nan 0.000 0.500 204 F N -0.753 119.173 119.950 -0.040 0.000 2.367 204 F HA 0.036 4.563 4.527 0.000 0.000 0.298 204 F C 0.581 176.170 175.800 -0.352 0.000 1.094 204 F CA 0.632 58.389 58.000 -0.406 0.000 1.409 204 F CB 0.019 38.332 39.000 -1.145 0.000 1.064 204 F HN 0.346 nan 8.300 nan 0.000 0.528 205 Q N -0.386 119.418 119.800 0.007 0.000 2.435 205 Q HA 0.317 4.657 4.340 0.000 0.000 0.282 205 Q C -2.709 173.360 176.000 0.116 0.000 1.020 205 Q CA -1.878 53.874 55.803 -0.084 0.000 0.820 205 Q CB 2.081 30.482 28.738 -0.562 0.000 1.436 205 Q HN -0.135 nan 8.270 nan 0.000 0.395 206 P HA 0.191 nan 4.420 nan 0.000 0.274 206 P C -2.113 175.358 177.300 0.285 0.000 1.237 206 P CA -1.164 62.004 63.100 0.114 0.000 0.793 206 P CB 0.348 32.097 31.700 0.082 0.000 0.977 207 P HA -0.165 nan 4.420 nan 0.000 0.220 207 P C 1.577 179.049 177.300 0.286 0.000 1.144 207 P CA 1.620 64.876 63.100 0.260 0.000 0.800 207 P CB -0.350 31.388 31.700 0.064 0.000 0.772 208 S N -1.680 114.143 115.700 0.205 0.000 2.507 208 S HA -0.134 4.336 4.470 0.000 0.000 0.235 208 S C 1.643 176.353 174.600 0.183 0.000 0.988 208 S CA 0.345 58.638 58.200 0.155 0.000 0.944 208 S CB -1.548 61.714 63.200 0.104 0.000 0.762 208 S HN 0.243 nan 8.310 nan 0.000 0.526 209 F N 1.016 121.004 119.950 0.064 0.000 2.569 209 F HA 0.403 4.930 4.527 0.000 0.000 0.295 209 F C 0.253 175.975 175.800 -0.131 0.000 1.115 209 F CA -0.867 57.104 58.000 -0.048 0.000 1.450 209 F CB 0.062 39.009 39.000 -0.089 0.000 1.107 209 F HN 0.051 nan 8.300 nan 0.000 0.563 210 Y N 0.819 121.110 120.300 -0.015 0.000 2.326 210 Y HA 0.417 4.967 4.550 0.000 0.000 0.324 210 Y C 0.454 176.289 175.900 -0.110 0.000 1.291 210 Y CA -0.725 57.297 58.100 -0.131 0.000 1.348 210 Y CB 0.918 39.420 38.460 0.070 0.000 1.294 210 Y HN -0.100 nan 8.280 nan 0.000 0.525 211 V N -0.654 119.294 119.914 0.057 0.000 2.975 211 V HA 0.623 4.744 4.120 0.000 0.000 0.318 211 V C 0.098 176.230 176.094 0.062 0.000 1.077 211 V CA -0.913 61.404 62.300 0.029 0.000 1.000 211 V CB 1.591 33.399 31.823 -0.025 0.000 1.066 211 V HN 0.782 nan 8.190 nan 0.000 0.452 212 S N 2.145 117.868 115.700 0.039 0.000 2.584 212 S HA 0.494 4.964 4.470 0.000 0.000 0.270 212 S C 1.430 176.048 174.600 0.030 0.000 1.346 212 S CA 0.219 58.439 58.200 0.033 0.000 1.018 212 S CB 1.000 64.214 63.200 0.023 0.000 0.899 212 S HN 1.776 nan 8.310 nan 0.000 0.542 213 A N 2.704 125.542 122.820 0.029 0.000 1.877 213 A HA -0.096 4.224 4.320 0.000 0.000 0.216 213 A C 2.168 179.768 177.584 0.027 0.000 1.186 213 A CA 1.989 54.043 52.037 0.029 0.000 0.620 213 A CB -1.307 17.709 19.000 0.027 0.000 0.822 213 A HN 0.883 nan 8.150 nan 0.000 0.443 214 Q N -0.021 119.793 119.800 0.024 0.000 2.050 214 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 214 Q C 1.357 177.370 176.000 0.021 0.000 0.980 214 Q CA 2.046 57.863 55.803 0.022 0.000 0.840 214 Q CB -0.349 28.401 28.738 0.019 0.000 0.898 214 Q HN 0.581 nan 8.270 nan 0.000 0.424 215 D N -0.455 119.956 120.400 0.018 0.000 2.263 215 D HA -0.130 4.510 4.640 0.000 0.000 0.208 215 D C 1.652 177.961 176.300 0.014 0.000 0.971 215 D CA 0.384 54.392 54.000 0.014 0.000 0.867 215 D CB -0.139 40.667 40.800 0.010 0.000 0.929 215 D HN 0.227 nan 8.370 nan 0.000 0.492 216 L N 1.197 122.431 121.223 0.018 0.000 1.990 216 L HA -0.133 4.207 4.340 0.000 0.000 0.213 216 L C -0.901 175.984 176.870 0.024 0.000 1.072 216 L CA 2.149 57.000 54.840 0.018 0.000 0.755 216 L CB -1.515 40.559 42.059 0.025 0.000 0.889 216 L HN 0.004 nan 8.230 nan 0.000 0.432 217 P HA -0.097 nan 4.420 nan 0.000 0.215 217 P C 1.039 178.356 177.300 0.029 0.000 1.157 217 P CA 1.596 64.720 63.100 0.041 0.000 0.863 217 P CB -0.258 31.471 31.700 0.049 0.000 0.787 218 N N -0.003 118.710 118.700 0.022 0.000 2.188 218 N HA -0.088 4.652 4.740 0.000 0.000 0.184 218 N C 1.088 176.604 175.510 0.009 0.000 1.018 218 N CA 0.343 53.402 53.050 0.015 0.000 0.858 218 N CB -0.912 37.583 38.487 0.013 0.000 0.989 218 N HN 0.227 nan 8.380 nan 0.000 0.426 219 I N 2.226 122.800 120.570 0.006 0.000 2.741 219 I HA -0.115 4.055 4.170 0.000 0.000 0.288 219 I C 0.558 176.673 176.117 -0.004 0.000 1.192 219 I CA -0.067 61.232 61.300 -0.003 0.000 1.426 219 I CB 0.490 38.484 38.000 -0.011 0.000 1.367 219 I HN 0.107 nan 8.210 nan 0.000 0.563 220 E N 7.148 127.344 120.200 -0.007 0.000 2.351 220 E HA -0.039 4.311 4.350 0.000 0.000 0.266 220 E C 0.316 176.907 176.600 -0.016 0.000 1.031 220 E CA 0.123 56.519 56.400 -0.008 0.000 0.911 220 E CB 0.278 29.973 29.700 -0.007 0.000 0.986 220 E HN 0.768 nan 8.360 nan 0.000 0.446 221 N N 2.506 121.198 118.700 -0.014 0.000 2.984 221 N HA -0.180 4.560 4.740 0.000 0.000 0.227 221 N C 0.364 175.854 175.510 -0.034 0.000 0.903 221 N CA 0.957 53.992 53.050 -0.024 0.000 0.995 221 N CB -1.615 36.852 38.487 -0.032 0.000 1.065 221 N HN 0.867 nan 8.380 nan 0.000 0.585 222 G N -0.790 107.995 108.800 -0.025 0.000 2.594 222 G HA2 0.227 4.187 3.960 0.000 0.000 0.297 222 G HA3 0.227 4.187 3.960 0.000 0.000 0.297 222 G C 0.587 175.447 174.900 -0.067 0.000 1.273 222 G CA 1.240 46.322 45.100 -0.030 0.000 0.974 222 G HN 1.560 nan 8.290 nan 0.000 0.552 223 G N -3.909 104.838 108.800 -0.089 0.000 2.302 223 G HA2 0.475 4.435 3.960 0.000 0.000 0.276 223 G HA3 0.475 4.435 3.960 0.000 0.000 0.276 223 G C -1.078 173.733 174.900 -0.148 0.000 1.316 223 G CA 0.396 45.405 45.100 -0.152 0.000 0.988 223 G HN 1.849 nan 8.290 nan 0.000 0.479 224 V N 0.810 120.590 119.914 -0.223 0.000 2.459 224 V HA 0.803 4.923 4.120 0.000 0.000 0.295 224 V C 0.773 176.861 176.094 -0.010 0.000 1.029 224 V CA 0.295 62.503 62.300 -0.152 0.000 0.874 224 V CB 0.904 32.571 31.823 -0.259 0.000 0.985 224 V HN 1.865 nan 8.190 nan 0.000 0.438 225 A N 4.031 126.905 122.820 0.089 0.000 2.387 225 A HA 0.974 5.295 4.320 0.000 0.000 0.303 225 A C -0.891 176.796 177.584 0.173 0.000 1.145 225 A CA -0.674 51.450 52.037 0.146 0.000 0.801 225 A CB 2.167 21.208 19.000 0.069 0.000 1.342 225 A HN 1.133 nan 8.150 nan 0.000 0.440 226 V N 0.332 120.296 119.914 0.083 0.000 3.007 226 V HA 0.715 4.835 4.120 0.000 0.000 0.311 226 V C -1.628 174.467 176.094 0.002 0.000 1.120 226 V CA -0.677 61.634 62.300 0.018 0.000 0.980 226 V CB 1.940 33.687 31.823 -0.127 0.000 1.033 226 V HN 0.854 nan 8.190 nan 0.000 0.429 227 L N 5.635 126.867 121.223 0.015 0.000 2.470 227 L HA 0.428 4.768 4.340 0.000 0.000 0.253 227 L C 0.437 177.320 176.870 0.021 0.000 1.163 227 L CA -0.269 54.581 54.840 0.016 0.000 0.932 227 L CB 1.510 43.585 42.059 0.027 0.000 1.213 227 L HN 1.038 nan 8.230 nan 0.000 0.485 228 T N -1.118 113.442 114.554 0.011 0.000 2.855 228 T HA 0.256 4.606 4.350 0.000 0.000 0.322 228 T C 1.230 175.948 174.700 0.030 0.000 1.088 228 T CA 0.503 62.618 62.100 0.025 0.000 1.104 228 T CB 1.209 70.085 68.868 0.015 0.000 0.996 228 T HN 0.865 nan 8.240 nan 0.000 0.549 229 G N 1.426 110.250 108.800 0.040 0.000 2.249 229 G HA2 -0.192 3.768 3.960 0.000 0.000 0.273 229 G HA3 -0.192 3.768 3.960 0.000 0.000 0.273 229 G C -0.132 174.790 174.900 0.037 0.000 1.036 229 G CA 0.148 45.270 45.100 0.038 0.000 0.824 229 G HN 0.870 nan 8.290 nan 0.000 0.504 230 K N -0.002 120.423 120.400 0.041 0.000 2.578 230 K HA 0.397 4.717 4.320 0.000 0.000 0.250 230 K C -0.336 176.292 176.600 0.045 0.000 0.955 230 K CA -0.739 55.572 56.287 0.041 0.000 0.825 230 K CB 2.181 34.703 32.500 0.037 0.000 1.151 230 K HN 0.301 nan 8.250 nan 0.000 0.432 231 K N 2.232 122.660 120.400 0.047 0.000 2.138 231 K HA 0.360 4.681 4.320 0.000 0.000 0.263 231 K C -0.353 176.280 176.600 0.055 0.000 0.965 231 K CA -0.680 55.638 56.287 0.051 0.000 0.868 231 K CB 1.316 33.847 32.500 0.052 0.000 1.083 231 K HN 0.258 nan 8.250 nan 0.000 0.443 232 V N 4.500 124.448 119.914 0.057 0.000 2.530 232 V HA 0.060 4.180 4.120 0.000 0.000 0.282 232 V C 0.981 177.121 176.094 0.077 0.000 1.048 232 V CA -0.361 61.979 62.300 0.066 0.000 0.997 232 V CB 1.022 32.878 31.823 0.055 0.000 0.987 232 V HN 0.744 nan 8.190 nan 0.000 0.477 233 V N 0.556 120.529 119.914 0.098 0.000 3.477 233 V HA 0.440 4.560 4.120 0.000 0.000 0.297 233 V C 0.226 176.416 176.094 0.160 0.000 1.433 233 V CA 0.225 62.589 62.300 0.107 0.000 1.052 233 V CB -0.804 31.077 31.823 0.095 0.000 0.895 233 V HN 0.968 nan 8.190 nan 0.000 0.438 234 H N -0.012 119.089 119.070 0.052 0.000 3.029 234 H HA 0.712 5.268 4.556 0.000 0.000 0.358 234 H C -1.834 173.533 175.328 0.065 0.000 1.129 234 H CA -0.598 55.483 56.048 0.055 0.000 1.230 234 H CB 2.163 31.954 29.762 0.048 0.000 1.827 234 H HN 0.235 nan 8.280 nan 0.000 0.530 235 L N 3.802 124.864 121.223 -0.270 0.000 2.385 235 L HA 0.453 4.794 4.340 0.000 0.000 0.273 235 L C -1.412 175.367 176.870 -0.152 0.000 0.990 235 L CA -0.467 54.333 54.840 -0.066 0.000 0.821 235 L CB 1.777 43.814 42.059 -0.037 0.000 1.279 235 L HN 0.789 nan 8.230 nan 0.000 0.412 236 D N 3.602 124.075 120.400 0.121 0.000 2.454 236 D HA 0.248 4.888 4.640 0.000 0.000 0.247 236 D C 0.659 177.015 176.300 0.093 0.000 1.129 236 D CA -0.361 53.716 54.000 0.128 0.000 0.877 236 D CB 1.422 42.358 40.800 0.227 0.000 1.082 236 D HN 0.322 nan 8.370 nan 0.000 0.537 237 V N 4.757 124.707 119.914 0.060 0.000 2.295 237 V HA -0.197 3.923 4.120 0.000 0.000 0.246 237 V C 2.420 178.521 176.094 0.012 0.000 1.049 237 V CA 1.684 64.020 62.300 0.060 0.000 1.024 237 V CB -0.322 31.518 31.823 0.029 0.000 0.648 237 V HN 0.571 nan 8.190 nan 0.000 0.447 238 R N -0.210 120.291 120.500 0.001 0.000 2.115 238 R HA -0.039 4.301 4.340 0.000 0.000 0.226 238 R C 2.312 178.582 176.300 -0.050 0.000 1.100 238 R CA 1.203 57.291 56.100 -0.021 0.000 0.980 238 R CB -0.585 29.710 30.300 -0.008 0.000 0.875 238 R HN 0.577 nan 8.270 nan 0.000 0.445 239 G N 0.496 109.270 108.800 -0.043 0.000 2.572 239 G HA2 -0.159 3.801 3.960 0.000 0.000 0.216 239 G HA3 -0.159 3.801 3.960 0.000 0.000 0.216 239 G C 0.197 174.985 174.900 -0.188 0.000 1.133 239 G CA -0.180 44.876 45.100 -0.074 0.000 0.791 239 G HN 0.308 nan 8.290 nan 0.000 0.538 240 N N -0.684 117.847 118.700 -0.281 0.000 2.727 240 N HA -0.147 4.593 4.740 0.000 0.000 0.251 240 N C -0.078 174.876 175.510 -0.927 0.000 1.040 240 N CA 1.535 54.088 53.050 -0.828 0.000 0.712 240 N CB -1.087 36.872 38.487 -0.880 0.000 0.912 240 N HN 0.687 nan 8.380 nan 0.000 0.545 241 M N -2.446 117.039 119.600 -0.191 0.000 2.622 241 M HA 0.723 5.203 4.480 0.000 0.000 0.276 241 M C -1.124 175.360 176.300 0.306 0.000 1.265 241 M CA -0.920 54.437 55.300 0.094 0.000 0.850 241 M CB 2.398 35.015 32.600 0.029 0.000 1.720 241 M HN -0.075 nan 8.290 nan 0.000 0.465 242 V N -0.978 119.098 119.914 0.269 0.000 2.760 242 V HA 0.709 4.829 4.120 0.000 0.000 0.309 242 V C -0.929 175.261 176.094 0.159 0.000 1.077 242 V CA -0.730 61.704 62.300 0.223 0.000 0.910 242 V CB 1.790 33.715 31.823 0.171 0.000 1.008 242 V HN 1.048 nan 8.190 nan 0.000 0.424 243 K N 3.313 123.811 120.400 0.163 0.000 2.118 243 K HA 0.703 5.023 4.320 0.000 0.000 0.267 243 K C -0.798 175.860 176.600 0.097 0.000 0.991 243 K CA -0.635 55.712 56.287 0.099 0.000 0.916 243 K CB 1.495 34.029 32.500 0.056 0.000 1.041 243 K HN 0.728 nan 8.250 nan 0.000 0.455 244 L N 2.071 123.336 121.223 0.069 0.000 2.376 244 L HA 0.202 4.542 4.340 0.000 0.000 0.267 244 L C 1.447 178.349 176.870 0.053 0.000 1.035 244 L CA -0.740 54.136 54.840 0.061 0.000 0.800 244 L CB 1.114 43.203 42.059 0.051 0.000 1.290 244 L HN 0.783 nan 8.230 nan 0.000 0.462 245 N N 0.121 118.851 118.700 0.049 0.000 2.120 245 N HA -0.246 4.494 4.740 0.000 0.000 0.188 245 N C 0.902 176.433 175.510 0.035 0.000 1.024 245 N CA 1.784 54.860 53.050 0.044 0.000 0.852 245 N CB -0.634 37.878 38.487 0.042 0.000 1.003 245 N HN 0.680 nan 8.380 nan 0.000 0.424 246 D N -2.150 118.269 120.400 0.032 0.000 2.310 246 D HA 0.109 4.749 4.640 0.000 0.000 0.212 246 D C 1.461 177.775 176.300 0.023 0.000 0.965 246 D CA 1.180 55.195 54.000 0.026 0.000 0.879 246 D CB -0.454 40.360 40.800 0.025 0.000 0.921 246 D HN 0.501 nan 8.370 nan 0.000 0.510 247 G N -0.276 108.539 108.800 0.025 0.000 2.253 247 G HA2 -0.257 3.703 3.960 0.000 0.000 0.209 247 G HA3 -0.257 3.703 3.960 0.000 0.000 0.209 247 G C 0.449 175.360 174.900 0.018 0.000 0.997 247 G CA 0.106 45.216 45.100 0.017 0.000 0.640 247 G HN 0.832 nan 8.290 nan 0.000 0.496 248 S N 0.412 116.127 115.700 0.025 0.000 2.560 248 S HA 0.549 5.019 4.470 0.000 0.000 0.284 248 S C -0.005 174.618 174.600 0.038 0.000 1.327 248 S CA 0.302 58.519 58.200 0.029 0.000 1.055 248 S CB 1.511 64.729 63.200 0.031 0.000 0.868 248 S HN 0.578 nan 8.310 nan 0.000 0.506 249 Q N 1.280 121.104 119.800 0.039 0.000 2.309 249 Q HA 0.642 4.982 4.340 0.000 0.000 0.264 249 Q C -0.931 175.110 176.000 0.069 0.000 1.008 249 Q CA -0.502 55.332 55.803 0.053 0.000 0.853 249 Q CB 1.958 30.719 28.738 0.038 0.000 1.314 249 Q HN 0.722 nan 8.270 nan 0.000 0.448 250 I N 1.697 122.324 120.570 0.094 0.000 2.436 250 I HA 0.324 4.494 4.170 0.000 0.000 0.289 250 I C -0.086 176.125 176.117 0.156 0.000 1.010 250 I CA -0.539 60.828 61.300 0.111 0.000 1.098 250 I CB 2.150 40.212 38.000 0.103 0.000 1.266 250 I HN 0.643 nan 8.210 nan 0.000 0.434 251 T N 2.754 117.396 114.554 0.147 0.000 2.952 251 T HA 0.805 5.155 4.350 0.000 0.000 0.286 251 T C -0.514 174.238 174.700 0.088 0.000 1.024 251 T CA -0.545 61.629 62.100 0.123 0.000 1.029 251 T CB 1.809 70.773 68.868 0.159 0.000 1.094 251 T HN 0.421 nan 8.240 nan 0.000 0.515 252 F N -1.350 118.582 119.950 -0.030 0.000 2.754 252 F HA 0.768 5.295 4.527 0.000 0.000 0.320 252 F C 0.465 176.238 175.800 -0.045 0.000 1.156 252 F CA -1.247 56.643 58.000 -0.185 0.000 0.950 252 F CB 1.183 40.102 39.000 -0.135 0.000 1.388 252 F HN 0.585 nan 8.300 nan 0.000 0.485 253 E N -0.433 119.882 120.200 0.192 0.000 2.279 253 E HA 0.243 4.593 4.350 0.000 0.000 0.199 253 E C -0.631 176.098 176.600 0.214 0.000 0.893 253 E CA -0.012 56.439 56.400 0.084 0.000 0.978 253 E CB 0.430 30.084 29.700 -0.076 0.000 0.964 253 E HN 0.233 nan 8.360 nan 0.000 0.486 254 K N 0.788 121.226 120.400 0.063 0.000 2.345 254 K HA 0.396 4.716 4.320 0.000 0.000 0.255 254 K C -0.976 175.630 176.600 0.011 0.000 0.934 254 K CA -0.555 55.808 56.287 0.126 0.000 0.801 254 K CB 2.013 34.485 32.500 -0.046 0.000 1.137 254 K HN 0.093 nan 8.250 nan 0.000 0.424 255 C N 3.691 122.974 119.300 -0.028 0.000 2.561 255 C HA 0.754 5.214 4.460 0.000 0.000 0.319 255 C C -1.070 173.894 174.990 -0.044 0.000 1.198 255 C CA -0.823 57.972 59.018 -0.371 0.000 1.665 255 C CB 0.481 27.607 27.740 -1.022 0.000 2.258 255 C HN 0.814 nan 8.230 nan 0.000 0.493 256 L N 6.213 127.379 121.223 -0.095 0.000 2.386 256 L HA 0.750 5.090 4.340 0.000 0.000 0.271 256 L C -1.002 175.803 176.870 -0.108 0.000 0.993 256 L CA -0.337 54.490 54.840 -0.021 0.000 0.819 256 L CB 1.623 43.687 42.059 0.010 0.000 1.294 256 L HN 0.674 nan 8.230 nan 0.000 0.414 257 I N 5.129 125.615 120.570 -0.139 0.000 2.330 257 I HA 0.608 4.778 4.170 0.000 0.000 0.289 257 I C 0.099 176.145 176.117 -0.120 0.000 1.001 257 I CA -0.442 60.733 61.300 -0.208 0.000 1.193 257 I CB 1.655 39.370 38.000 -0.475 0.000 1.345 257 I HN 0.815 nan 8.210 nan 0.000 0.461 258 A N 3.397 126.185 122.820 -0.053 0.000 3.045 258 A HA 0.213 4.533 4.320 0.000 0.000 0.244 258 A C 1.119 178.725 177.584 0.036 0.000 0.917 258 A CA -0.188 51.852 52.037 0.005 0.000 1.075 258 A CB -0.303 18.697 19.000 -0.001 0.000 1.202 258 A HN 0.759 nan 8.150 nan 0.000 0.486 259 T N -3.112 111.477 114.554 0.058 0.000 3.051 259 T HA 0.309 4.659 4.350 0.000 0.000 0.269 259 T C 1.644 176.405 174.700 0.101 0.000 1.127 259 T CA 1.526 63.678 62.100 0.086 0.000 1.107 259 T CB -0.460 68.484 68.868 0.128 0.000 0.898 259 T HN 2.024 nan 8.240 nan 0.000 0.517 260 G N 0.965 109.835 108.800 0.116 0.000 2.622 260 G HA2 0.099 4.059 3.960 0.000 0.000 0.307 260 G HA3 0.099 4.059 3.960 0.000 0.000 0.307 260 G C 0.236 175.205 174.900 0.116 0.000 1.226 260 G CA 0.052 45.219 45.100 0.112 0.000 0.997 260 G HN 1.446 nan 8.290 nan 0.000 0.551 261 G N -2.378 106.476 108.800 0.090 0.000 2.680 261 G HA2 0.729 4.689 3.960 0.000 0.000 0.290 261 G HA3 0.729 4.689 3.960 0.000 0.000 0.290 261 G C -1.042 173.898 174.900 0.066 0.000 1.355 261 G CA 0.779 45.927 45.100 0.079 0.000 0.903 261 G HN 1.080 nan 8.290 nan 0.000 0.474 262 T N 1.985 116.575 114.554 0.060 0.000 2.861 262 T HA 0.603 4.953 4.350 0.000 0.000 0.287 262 T C -2.622 172.113 174.700 0.057 0.000 1.003 262 T CA -0.784 61.349 62.100 0.055 0.000 0.977 262 T CB 2.225 71.123 68.868 0.050 0.000 0.996 262 T HN 0.244 nan 8.240 nan 0.000 0.448 263 P HA 0.164 nan 4.420 nan 0.000 0.267 263 P C -0.150 177.186 177.300 0.059 0.000 1.200 263 P CA -0.213 62.931 63.100 0.072 0.000 0.772 263 P CB 0.538 32.293 31.700 0.091 0.000 0.855 264 R N 1.190 121.722 120.500 0.054 0.000 2.500 264 R HA 0.497 4.837 4.340 0.000 0.000 0.275 264 R C 0.333 176.658 176.300 0.041 0.000 1.051 264 R CA -0.306 55.818 56.100 0.041 0.000 1.088 264 R CB 0.852 31.172 30.300 0.033 0.000 1.063 264 R HN 0.582 nan 8.270 nan 0.000 0.511 265 S N 1.639 117.358 115.700 0.032 0.000 2.566 265 S HA 0.420 4.890 4.470 0.000 0.000 0.298 265 S C -0.687 173.923 174.600 0.018 0.000 1.083 265 S CA -1.000 57.215 58.200 0.027 0.000 0.978 265 S CB 1.571 64.785 63.200 0.025 0.000 1.073 265 S HN 0.359 nan 8.310 nan 0.000 0.491 266 L N 2.446 123.677 121.223 0.013 0.000 2.371 266 L HA 0.447 4.787 4.340 0.000 0.000 0.272 266 L C 1.406 178.278 176.870 0.004 0.000 1.124 266 L CA 0.567 55.412 54.840 0.008 0.000 0.816 266 L CB 0.752 42.814 42.059 0.006 0.000 1.129 266 L HN 0.952 nan 8.230 nan 0.000 0.448 267 S N 2.898 118.600 115.700 0.002 0.000 2.400 267 S HA -0.302 4.168 4.470 0.000 0.000 0.234 267 S C 1.840 176.439 174.600 -0.002 0.000 1.049 267 S CA 1.607 59.807 58.200 -0.000 0.000 1.039 267 S CB -0.684 62.515 63.200 -0.002 0.000 0.856 267 S HN 0.840 nan 8.310 nan 0.000 0.465 268 A N 1.600 124.418 122.820 -0.004 0.000 1.845 268 A HA -0.033 4.287 4.320 0.000 0.000 0.215 268 A C 2.156 179.736 177.584 -0.006 0.000 1.195 268 A CA 1.560 53.593 52.037 -0.006 0.000 0.616 268 A CB -0.714 18.281 19.000 -0.009 0.000 0.832 268 A HN 0.522 nan 8.150 nan 0.000 0.443 269 I N -0.680 119.887 120.570 -0.006 0.000 2.500 269 I HA -0.131 4.040 4.170 0.000 0.000 0.252 269 I C 2.133 178.248 176.117 -0.004 0.000 1.142 269 I CA 1.310 62.605 61.300 -0.008 0.000 1.451 269 I CB -0.426 37.567 38.000 -0.011 0.000 1.093 269 I HN 0.260 nan 8.210 nan 0.000 0.430 270 D N 1.588 121.988 120.400 0.000 0.000 2.097 270 D HA -0.164 4.476 4.640 0.000 0.000 0.195 270 D C 2.275 178.576 176.300 0.002 0.000 0.989 270 D CA 1.519 55.521 54.000 0.004 0.000 0.827 270 D CB 0.038 40.841 40.800 0.006 0.000 0.966 270 D HN 0.149 nan 8.370 nan 0.000 0.456 271 R N -0.059 120.441 120.500 0.000 0.000 2.299 271 R HA 0.302 4.642 4.340 0.000 0.000 0.197 271 R C 0.847 177.146 176.300 -0.002 0.000 0.971 271 R CA 0.119 56.218 56.100 -0.000 0.000 1.030 271 R CB 0.174 30.474 30.300 -0.001 0.000 0.932 271 R HN 0.081 nan 8.270 nan 0.000 0.477 272 A N 0.786 123.604 122.820 -0.003 0.000 2.346 272 A HA 0.411 4.731 4.320 0.000 0.000 0.255 272 A C 0.666 178.248 177.584 -0.003 0.000 1.113 272 A CA 0.032 52.066 52.037 -0.005 0.000 0.798 272 A CB -0.120 18.875 19.000 -0.009 0.000 1.073 272 A HN 0.284 nan 8.150 nan 0.000 0.502 273 G N -1.888 106.910 108.800 -0.004 0.000 2.630 273 G HA2 0.429 4.389 3.960 0.000 0.000 0.236 273 G HA3 0.429 4.389 3.960 0.000 0.000 0.236 273 G C 1.060 175.960 174.900 -0.000 0.000 1.248 273 G CA 0.273 45.373 45.100 -0.001 0.000 0.844 273 G HN 1.473 nan 8.290 nan 0.000 0.588 274 A N 0.029 122.851 122.820 0.003 0.000 2.015 274 A HA 0.023 4.343 4.320 0.000 0.000 0.219 274 A C 2.054 179.642 177.584 0.007 0.000 1.163 274 A CA 1.668 53.709 52.037 0.006 0.000 0.646 274 A CB -0.197 18.808 19.000 0.009 0.000 0.806 274 A HN 0.755 nan 8.150 nan 0.000 0.448 275 E N -0.276 119.927 120.200 0.005 0.000 2.107 275 E HA -0.109 4.241 4.350 0.000 0.000 0.191 275 E C 2.050 178.652 176.600 0.002 0.000 0.982 275 E CA 1.444 57.848 56.400 0.007 0.000 0.809 275 E CB -0.168 29.536 29.700 0.007 0.000 0.756 275 E HN 0.628 nan 8.360 nan 0.000 0.459 276 V N -0.656 119.254 119.914 -0.006 0.000 2.951 276 V HA -0.017 4.103 4.120 0.000 0.000 0.255 276 V C 2.065 178.141 176.094 -0.029 0.000 1.088 276 V CA 1.179 63.468 62.300 -0.019 0.000 1.109 276 V CB -0.238 31.573 31.823 -0.020 0.000 0.724 276 V HN 0.036 nan 8.190 nan 0.000 0.471 277 K N 1.784 122.176 120.400 -0.014 0.000 2.211 277 K HA -0.078 4.242 4.320 0.000 0.000 0.203 277 K C 1.879 178.477 176.600 -0.004 0.000 1.050 277 K CA 1.554 57.835 56.287 -0.010 0.000 0.945 277 K CB -0.166 32.336 32.500 0.003 0.000 0.732 277 K HN 0.739 nan 8.250 nan 0.000 0.451 278 S N -0.040 115.664 115.700 0.006 0.000 2.743 278 S HA 0.157 4.627 4.470 0.000 0.000 0.230 278 S C 0.805 175.430 174.600 0.041 0.000 0.950 278 S CA -0.420 57.798 58.200 0.030 0.000 0.976 278 S CB 0.110 63.331 63.200 0.035 0.000 0.779 278 S HN 0.249 nan 8.310 nan 0.000 0.487 279 R N 0.028 120.506 120.500 -0.036 0.000 2.549 279 R HA 0.205 4.546 4.340 0.000 0.000 0.361 279 R C -0.737 175.216 176.300 -0.579 0.000 0.969 279 R CA -0.054 55.958 56.100 -0.147 0.000 1.158 279 R CB 1.104 31.361 30.300 -0.072 0.000 1.456 279 R HN 0.230 nan 8.270 nan 0.000 0.540 280 T N 1.677 116.042 114.554 -0.314 0.000 2.847 280 T HA 0.225 4.575 4.350 0.000 0.000 0.291 280 T C -0.178 174.483 174.700 -0.065 0.000 0.998 280 T CA -0.526 61.417 62.100 -0.261 0.000 0.967 280 T CB 1.991 70.788 68.868 -0.118 0.000 0.954 280 T HN 0.086 nan 8.240 nan 0.000 0.441 281 T N 2.131 116.708 114.554 0.038 0.000 2.824 281 T HA 0.739 5.089 4.350 0.000 0.000 0.280 281 T C -0.049 174.755 174.700 0.173 0.000 0.995 281 T CA -0.930 61.276 62.100 0.178 0.000 1.009 281 T CB 0.492 69.552 68.868 0.320 0.000 0.955 281 T HN 0.343 nan 8.240 nan 0.000 0.452 282 L N 2.488 123.809 121.223 0.163 0.000 2.357 282 L HA 0.631 4.971 4.340 0.000 0.000 0.273 282 L C -0.454 176.569 176.870 0.254 0.000 1.080 282 L CA -1.045 53.899 54.840 0.174 0.000 0.803 282 L CB 0.749 42.875 42.059 0.113 0.000 1.174 282 L HN 0.610 nan 8.230 nan 0.000 0.443 283 F N 2.169 122.176 119.950 0.095 0.000 2.449 283 F HA 0.526 5.053 4.527 0.000 0.000 0.342 283 F C 0.621 176.488 175.800 0.111 0.000 1.127 283 F CA -0.096 57.974 58.000 0.118 0.000 0.975 283 F CB 0.878 39.955 39.000 0.128 0.000 1.146 283 F HN 0.425 nan 8.300 nan 0.000 0.444 284 R N 2.627 122.904 120.500 -0.371 0.000 2.944 284 R HA 0.094 4.434 4.340 0.000 0.000 0.086 284 R C -0.409 175.751 176.300 -0.234 0.000 0.817 284 R CA 0.136 56.114 56.100 -0.203 0.000 2.369 284 R CB 0.587 30.867 30.300 -0.034 0.000 1.534 284 R HN 0.502 nan 8.270 nan 0.000 0.491 285 K N 0.297 120.557 120.400 -0.232 0.000 2.288 285 K HA 0.439 4.759 4.320 0.000 0.000 0.234 285 K C 1.243 177.782 176.600 -0.101 0.000 1.037 285 K CA -0.652 55.609 56.287 -0.042 0.000 0.914 285 K CB 1.378 33.899 32.500 0.035 0.000 1.197 285 K HN -0.162 nan 8.250 nan 0.000 0.471 286 I N 1.215 121.752 120.570 -0.056 0.000 2.439 286 I HA -0.162 4.008 4.170 0.000 0.000 0.251 286 I C 2.215 178.339 176.117 0.011 0.000 1.139 286 I CA 1.384 62.641 61.300 -0.072 0.000 1.438 286 I CB -0.554 37.276 38.000 -0.284 0.000 1.085 286 I HN 0.963 nan 8.210 nan 0.000 0.427 287 G N 0.489 109.279 108.800 -0.016 0.000 2.442 287 G HA2 -0.236 3.724 3.960 0.000 0.000 0.219 287 G HA3 -0.236 3.724 3.960 0.000 0.000 0.219 287 G C 1.317 176.230 174.900 0.021 0.000 1.141 287 G CA 0.986 46.088 45.100 0.002 0.000 0.763 287 G HN 0.339 nan 8.290 nan 0.000 0.554 288 D N -0.337 120.072 120.400 0.015 0.000 2.183 288 D HA -0.040 4.600 4.640 0.000 0.000 0.205 288 D C 2.001 178.445 176.300 0.240 0.000 0.962 288 D CA 0.256 54.305 54.000 0.082 0.000 0.849 288 D CB -0.150 40.641 40.800 -0.016 0.000 0.978 288 D HN 0.378 nan 8.370 nan 0.000 0.488 289 F N 2.484 122.466 119.950 0.053 0.000 2.095 289 F HA -0.202 4.325 4.527 0.000 0.000 0.298 289 F C 2.456 178.276 175.800 0.033 0.000 1.104 289 F CA 1.456 59.568 58.000 0.185 0.000 1.232 289 F CB 0.103 39.117 39.000 0.023 0.000 0.987 289 F HN -0.247 nan 8.300 nan 0.000 0.475 290 R N 0.405 120.732 120.500 -0.289 0.000 2.073 290 R HA -0.122 4.218 4.340 0.000 0.000 0.234 290 R C 2.582 178.747 176.300 -0.226 0.000 1.134 290 R CA 1.342 57.215 56.100 -0.380 0.000 0.952 290 R CB -0.949 29.250 30.300 -0.169 0.000 0.850 290 R HN 0.437 nan 8.270 nan 0.000 0.433 291 A N 1.059 123.832 122.820 -0.078 0.000 1.892 291 A HA -0.207 4.113 4.320 0.000 0.000 0.218 291 A C 2.095 179.663 177.584 -0.027 0.000 1.188 291 A CA 1.457 53.477 52.037 -0.028 0.000 0.631 291 A CB -0.601 18.422 19.000 0.038 0.000 0.822 291 A HN 0.268 nan 8.150 nan 0.000 0.447 292 L N -0.648 120.608 121.223 0.056 0.000 2.072 292 L HA -0.089 4.251 4.340 0.000 0.000 0.205 292 L C 2.362 179.267 176.870 0.059 0.000 1.079 292 L CA 2.271 57.176 54.840 0.109 0.000 0.752 292 L CB -0.529 41.717 42.059 0.313 0.000 0.906 292 L HN 0.439 nan 8.230 nan 0.000 0.436 293 E N 0.394 120.517 120.200 -0.128 0.000 2.086 293 E HA -0.336 4.014 4.350 0.000 0.000 0.200 293 E C 2.210 178.713 176.600 -0.162 0.000 1.012 293 E CA 1.821 58.032 56.400 -0.316 0.000 0.812 293 E CB -0.113 29.076 29.700 -0.852 0.000 0.743 293 E HN 0.520 nan 8.360 nan 0.000 0.453 294 K N -0.163 120.138 120.400 -0.166 0.000 2.155 294 K HA -0.027 4.293 4.320 0.000 0.000 0.203 294 K C 2.403 178.954 176.600 -0.081 0.000 1.052 294 K CA 0.792 57.012 56.287 -0.112 0.000 0.948 294 K CB -0.065 32.370 32.500 -0.109 0.000 0.728 294 K HN 0.121 nan 8.250 nan 0.000 0.448 295 I N 1.052 121.569 120.570 -0.089 0.000 2.439 295 I HA -0.229 3.941 4.170 0.000 0.000 0.251 295 I C 2.144 178.220 176.117 -0.069 0.000 1.139 295 I CA 1.070 62.294 61.300 -0.126 0.000 1.438 295 I CB -0.160 37.680 38.000 -0.267 0.000 1.085 295 I HN 0.222 nan 8.210 nan 0.000 0.427 296 S N 0.485 116.186 115.700 0.001 0.000 2.500 296 S HA -0.186 4.284 4.470 0.000 0.000 0.239 296 S C 1.862 176.477 174.600 0.026 0.000 0.989 296 S CA 0.845 59.074 58.200 0.049 0.000 0.951 296 S CB -0.299 63.016 63.200 0.191 0.000 0.759 296 S HN 0.450 nan 8.310 nan 0.000 0.523 297 R N -0.279 120.221 120.500 0.001 0.000 2.629 297 R HA 0.365 4.705 4.340 0.000 0.000 0.386 297 R C 0.825 177.116 176.300 -0.016 0.000 1.071 297 R CA 0.075 56.173 56.100 -0.004 0.000 1.104 297 R CB 0.365 30.662 30.300 -0.005 0.000 1.370 297 R HN 0.469 nan 8.270 nan 0.000 0.574 298 E N -0.957 119.228 120.200 -0.025 0.000 2.505 298 E HA 0.059 4.409 4.350 0.000 0.000 0.212 298 E C -0.238 176.349 176.600 -0.022 0.000 0.825 298 E CA 0.112 56.496 56.400 -0.028 0.000 1.333 298 E CB 1.391 31.067 29.700 -0.041 0.000 1.319 298 E HN 0.103 nan 8.360 nan 0.000 0.658 299 V N -0.634 119.266 119.914 -0.024 0.000 2.769 299 V HA 0.396 4.516 4.120 0.000 0.000 0.312 299 V C 0.798 176.894 176.094 0.003 0.000 1.058 299 V CA -0.923 61.374 62.300 -0.006 0.000 0.952 299 V CB 2.062 33.888 31.823 0.004 0.000 1.019 299 V HN -0.116 nan 8.190 nan 0.000 0.445 300 K N 0.883 121.288 120.400 0.009 0.000 2.365 300 K HA 0.165 4.485 4.320 0.000 0.000 0.199 300 K C 0.663 177.268 176.600 0.008 0.000 1.045 300 K CA 0.973 57.264 56.287 0.007 0.000 0.962 300 K CB 0.387 32.891 32.500 0.006 0.000 0.759 300 K HN 0.800 nan 8.250 nan 0.000 0.469 301 S N -0.048 115.662 115.700 0.016 0.000 2.543 301 S HA 0.589 5.059 4.470 0.000 0.000 0.271 301 S C -1.393 173.228 174.600 0.035 0.000 1.148 301 S CA -0.813 57.396 58.200 0.016 0.000 0.914 301 S CB 0.885 64.091 63.200 0.011 0.000 1.096 301 S HN 0.060 nan 8.310 nan 0.000 0.471 302 I N 2.862 123.446 120.570 0.023 0.000 2.686 302 I HA 0.465 4.635 4.170 0.000 0.000 0.295 302 I C -0.732 175.390 176.117 0.008 0.000 1.114 302 I CA -0.629 60.695 61.300 0.040 0.000 1.038 302 I CB 2.851 40.874 38.000 0.038 0.000 1.238 302 I HN 0.520 nan 8.210 nan 0.000 0.420 303 T N 4.140 118.700 114.554 0.010 0.000 2.848 303 T HA 0.482 4.832 4.350 0.000 0.000 0.285 303 T C -0.488 174.205 174.700 -0.011 0.000 0.995 303 T CA -0.600 61.495 62.100 -0.009 0.000 0.970 303 T CB 1.899 70.759 68.868 -0.012 0.000 0.976 303 T HN 0.230 nan 8.240 nan 0.000 0.441 304 V N 4.033 123.934 119.914 -0.021 0.000 2.294 304 V HA 0.398 4.518 4.120 0.000 0.000 0.272 304 V C 0.340 176.440 176.094 0.010 0.000 1.027 304 V CA -0.916 61.370 62.300 -0.023 0.000 0.823 304 V CB -0.097 31.687 31.823 -0.065 0.000 1.030 304 V HN 0.827 nan 8.190 nan 0.000 0.457 305 I N 4.128 124.709 120.570 0.018 0.000 2.754 305 I HA 0.574 4.745 4.170 0.000 0.000 0.285 305 I C 1.047 177.198 176.117 0.057 0.000 1.166 305 I CA 1.161 62.485 61.300 0.040 0.000 1.417 305 I CB 0.701 38.717 38.000 0.027 0.000 1.382 305 I HN 0.913 nan 8.210 nan 0.000 0.588 306 G N 3.452 112.311 108.800 0.099 0.000 2.697 306 G HA2 0.093 4.053 3.960 0.000 0.000 0.684 306 G HA3 0.093 4.053 3.960 0.000 0.000 0.684 306 G C 0.156 175.075 174.900 0.032 0.000 1.274 306 G CA -0.448 44.692 45.100 0.066 0.000 0.806 306 G HN 0.961 nan 8.290 nan 0.000 0.644 307 G N 0.253 108.986 108.800 -0.112 0.000 2.673 307 G HA2 0.567 4.527 3.960 0.000 0.000 0.208 307 G HA3 0.567 4.527 3.960 0.000 0.000 0.208 307 G C 1.286 175.875 174.900 -0.518 0.000 1.128 307 G CA 1.103 45.867 45.100 -0.559 0.000 0.805 307 G HN 1.685 nan 8.290 nan 0.000 0.526 308 G N -0.188 108.400 108.800 -0.353 0.000 2.750 308 G HA2 0.254 4.214 3.960 0.000 0.000 0.250 308 G HA3 0.254 4.214 3.960 0.000 0.000 0.250 308 G C 0.724 175.437 174.900 -0.312 0.000 1.230 308 G CA -0.435 44.416 45.100 -0.414 0.000 0.883 308 G HN 0.107 nan 8.290 nan 0.000 0.573 309 F N -0.518 119.365 119.950 -0.112 0.000 2.115 309 F HA -0.151 4.376 4.527 0.000 0.000 0.300 309 F C 2.494 178.307 175.800 0.022 0.000 1.092 309 F CA 1.161 59.147 58.000 -0.022 0.000 1.245 309 F CB -0.368 38.696 39.000 0.106 0.000 0.995 309 F HN 0.276 nan 8.300 nan 0.000 0.481 310 L N 0.600 121.947 121.223 0.206 0.000 2.027 310 L HA 0.004 4.344 4.340 0.000 0.000 0.206 310 L C 2.469 179.367 176.870 0.047 0.000 1.074 310 L CA 2.069 56.990 54.840 0.136 0.000 0.745 310 L CB -1.393 40.757 42.059 0.151 0.000 0.898 310 L HN 0.093 nan 8.230 nan 0.000 0.433 311 G N -1.976 106.829 108.800 0.008 0.000 2.470 311 G HA2 -0.192 3.768 3.960 0.000 0.000 0.220 311 G HA3 -0.192 3.768 3.960 0.000 0.000 0.220 311 G C 1.484 176.361 174.900 -0.038 0.000 1.121 311 G CA 0.923 46.008 45.100 -0.026 0.000 0.766 311 G HN 0.484 nan 8.290 nan 0.000 0.553 312 S N -0.241 115.443 115.700 -0.027 0.000 2.492 312 S HA 0.093 4.563 4.470 0.000 0.000 0.218 312 S C 1.948 176.570 174.600 0.037 0.000 1.016 312 S CA 0.297 58.495 58.200 -0.004 0.000 0.916 312 S CB 0.248 63.441 63.200 -0.012 0.000 0.791 312 S HN 0.524 nan 8.310 nan 0.000 0.513 313 E N 1.244 121.476 120.200 0.054 0.000 2.112 313 E HA 0.074 4.424 4.350 0.000 0.000 0.190 313 E C 1.608 178.154 176.600 -0.090 0.000 0.979 313 E CA 0.642 57.078 56.400 0.059 0.000 0.814 313 E CB -0.096 29.666 29.700 0.105 0.000 0.762 313 E HN 0.364 nan 8.360 nan 0.000 0.460 314 L N 0.275 121.393 121.223 -0.175 0.000 2.240 314 L HA -0.017 4.323 4.340 0.000 0.000 0.211 314 L C 2.330 178.990 176.870 -0.350 0.000 1.106 314 L CA 0.549 55.161 54.840 -0.379 0.000 0.793 314 L CB -0.134 41.676 42.059 -0.415 0.000 0.927 314 L HN 0.121 nan 8.230 nan 0.000 0.446 315 A N -1.444 121.261 122.820 -0.191 0.000 2.067 315 A HA -0.178 4.143 4.320 0.000 0.000 0.217 315 A C 2.373 179.882 177.584 -0.125 0.000 1.156 315 A CA 1.101 53.054 52.037 -0.140 0.000 0.683 315 A CB -0.864 18.101 19.000 -0.059 0.000 0.808 315 A HN 0.514 nan 8.150 nan 0.000 0.455 316 C N -0.996 118.243 119.300 -0.102 0.000 2.486 316 C HA 0.223 4.683 4.460 0.000 0.000 0.279 316 C C 3.162 178.065 174.990 -0.144 0.000 1.302 316 C CA 0.946 59.943 59.018 -0.035 0.000 1.720 316 C CB -1.100 26.698 27.740 0.097 0.000 2.030 316 C HN 0.671 nan 8.230 nan 0.000 0.490 317 A N 0.118 122.722 122.820 -0.359 0.000 1.933 317 A HA -0.034 4.286 4.320 0.000 0.000 0.218 317 A C 1.809 179.086 177.584 -0.511 0.000 1.175 317 A CA 1.361 53.007 52.037 -0.652 0.000 0.628 317 A CB -0.621 17.556 19.000 -1.373 0.000 0.814 317 A HN 0.647 nan 8.150 nan 0.000 0.444 318 L N -0.373 120.589 121.223 -0.434 0.000 2.660 318 L HA 0.138 4.478 4.340 0.000 0.000 0.238 318 L C 1.977 178.761 176.870 -0.144 0.000 1.161 318 L CA 0.253 54.930 54.840 -0.271 0.000 0.937 318 L CB 0.008 41.914 42.059 -0.255 0.000 1.122 318 L HN 0.446 nan 8.230 nan 0.000 0.435 319 G N -1.236 107.491 108.800 -0.121 0.000 2.709 319 G HA2 -0.036 3.924 3.960 0.000 0.000 0.208 319 G HA3 -0.036 3.924 3.960 0.000 0.000 0.208 319 G C 1.740 176.628 174.900 -0.019 0.000 1.129 319 G CA -0.187 44.883 45.100 -0.050 0.000 0.793 319 G HN 0.057 nan 8.290 nan 0.000 0.524 320 R N 0.599 121.078 120.500 -0.035 0.000 2.075 320 R HA 0.159 4.499 4.340 0.000 0.000 0.226 320 R C 2.276 178.586 176.300 0.016 0.000 1.114 320 R CA 0.468 56.574 56.100 0.010 0.000 0.972 320 R CB -0.296 29.992 30.300 -0.019 0.000 0.869 320 R HN 0.120 nan 8.270 nan 0.000 0.437 321 K N 1.002 121.400 120.400 -0.004 0.000 2.148 321 K HA -0.062 4.258 4.320 0.000 0.000 0.204 321 K C 1.865 178.474 176.600 0.015 0.000 1.050 321 K CA 1.523 57.830 56.287 0.033 0.000 0.942 321 K CB 0.038 32.569 32.500 0.052 0.000 0.724 321 K HN 0.181 nan 8.250 nan 0.000 0.446 322 S N 0.032 115.727 115.700 -0.008 0.000 2.453 322 S HA -0.080 4.390 4.470 0.000 0.000 0.231 322 S C 1.531 176.133 174.600 0.003 0.000 1.005 322 S CA 0.503 58.699 58.200 -0.007 0.000 0.949 322 S CB -0.053 63.135 63.200 -0.020 0.000 0.774 322 S HN 0.299 nan 8.310 nan 0.000 0.510 323 Q N 0.224 120.031 119.800 0.011 0.000 2.466 323 Q HA 0.371 4.711 4.340 0.000 0.000 0.210 323 Q C 1.495 177.507 176.000 0.020 0.000 0.961 323 Q CA 0.581 56.394 55.803 0.017 0.000 0.953 323 Q CB 0.055 28.807 28.738 0.024 0.000 1.011 323 Q HN 0.815 nan 8.270 nan 0.000 0.516 324 A N -1.096 121.736 122.820 0.021 0.000 1.786 324 A HA 0.104 4.424 4.320 0.000 0.000 0.208 324 A C 1.726 179.320 177.584 0.016 0.000 1.787 324 A CA -0.055 51.995 52.037 0.021 0.000 1.125 324 A CB -0.060 18.957 19.000 0.029 0.000 1.082 324 A HN 0.109 nan 8.150 nan 0.000 0.534 325 S N -0.270 115.440 115.700 0.017 0.000 2.547 325 S HA 0.254 4.724 4.470 0.000 0.000 0.235 325 S C 1.687 176.291 174.600 0.007 0.000 0.980 325 S CA 1.356 59.564 58.200 0.012 0.000 0.941 325 S CB -0.150 63.059 63.200 0.016 0.000 0.763 325 S HN 1.775 nan 8.310 nan 0.000 0.532 326 G N 1.316 110.119 108.800 0.005 0.000 2.353 326 G HA2 -0.318 3.642 3.960 0.000 0.000 0.258 326 G HA3 -0.318 3.642 3.960 0.000 0.000 0.258 326 G C 0.271 175.170 174.900 -0.002 0.000 1.013 326 G CA 0.379 45.480 45.100 0.002 0.000 0.622 326 G HN 0.535 nan 8.290 nan 0.000 0.535 327 I N 1.871 122.440 120.570 -0.002 0.000 2.741 327 I HA 0.117 4.287 4.170 0.000 0.000 0.288 327 I C 1.013 177.123 176.117 -0.011 0.000 1.192 327 I CA 0.307 61.604 61.300 -0.005 0.000 1.426 327 I CB 0.607 38.605 38.000 -0.004 0.000 1.367 327 I HN 0.235 nan 8.210 nan 0.000 0.563 328 E N 5.848 126.042 120.200 -0.010 0.000 2.331 328 E HA 0.406 4.756 4.350 0.000 0.000 0.272 328 E C -1.286 175.302 176.600 -0.020 0.000 1.036 328 E CA -0.422 55.969 56.400 -0.015 0.000 0.864 328 E CB 1.282 30.975 29.700 -0.012 0.000 1.035 328 E HN 0.343 nan 8.360 nan 0.000 0.408 329 V N 5.371 125.269 119.914 -0.027 0.000 2.789 329 V HA 0.483 4.603 4.120 0.000 0.000 0.311 329 V C -0.219 175.855 176.094 -0.032 0.000 1.073 329 V CA -0.687 61.591 62.300 -0.035 0.000 0.921 329 V CB 1.741 33.529 31.823 -0.058 0.000 1.009 329 V HN 0.546 nan 8.190 nan 0.000 0.426 330 I N 2.165 122.717 120.570 -0.030 0.000 3.002 330 I HA 0.719 4.889 4.170 0.000 0.000 0.310 330 I C -0.732 175.372 176.117 -0.021 0.000 1.087 330 I CA -0.756 60.527 61.300 -0.028 0.000 1.017 330 I CB 2.171 40.153 38.000 -0.030 0.000 1.226 330 I HN 0.626 nan 8.210 nan 0.000 0.443 331 Q N 3.829 123.620 119.800 -0.015 0.000 2.268 331 Q HA 0.611 4.951 4.340 0.000 0.000 0.266 331 Q C -2.105 173.884 176.000 -0.018 0.000 1.006 331 Q CA -0.798 55.018 55.803 0.022 0.000 0.824 331 Q CB 2.771 31.559 28.738 0.084 0.000 1.306 331 Q HN 0.681 nan 8.270 nan 0.000 0.424 332 L N 1.773 122.991 121.223 -0.009 0.000 2.365 332 L HA 0.910 5.250 4.340 0.000 0.000 0.273 332 L C -1.406 175.469 176.870 0.009 0.000 1.000 332 L CA -0.572 54.196 54.840 -0.120 0.000 0.819 332 L CB 1.365 43.362 42.059 -0.103 0.000 1.284 332 L HN 0.506 nan 8.230 nan 0.000 0.418 333 F N 0.329 120.254 119.950 -0.042 0.000 2.641 333 F HA 0.738 5.265 4.527 0.000 0.000 0.308 333 F C -2.549 173.224 175.800 -0.044 0.000 1.105 333 F CA -2.065 55.907 58.000 -0.047 0.000 0.964 333 F CB 0.858 39.822 39.000 -0.061 0.000 1.294 333 F HN 0.224 nan 8.300 nan 0.000 0.442 334 P HA -0.024 nan 4.420 nan 0.000 0.225 334 P C -0.334 177.038 177.300 0.121 0.000 1.148 334 P CA 1.257 64.400 63.100 0.072 0.000 0.779 334 P CB 0.198 31.929 31.700 0.052 0.000 0.780 335 E N -0.524 119.864 120.200 0.315 0.000 2.391 335 E HA 0.099 4.449 4.350 0.000 0.000 0.255 335 E C 1.128 177.911 176.600 0.306 0.000 1.187 335 E CA 0.085 56.651 56.400 0.276 0.000 0.941 335 E CB 0.358 30.158 29.700 0.168 0.000 1.010 335 E HN -0.001 nan 8.360 nan 0.000 0.458 336 K N -0.002 120.509 120.400 0.185 0.000 2.361 336 K HA 0.166 4.486 4.320 0.000 0.000 0.196 336 K C 0.358 177.088 176.600 0.215 0.000 1.039 336 K CA 0.410 56.779 56.287 0.136 0.000 1.001 336 K CB 0.513 33.049 32.500 0.060 0.000 0.795 336 K HN 0.497 nan 8.250 nan 0.000 0.495 337 G N 0.187 109.150 108.800 0.273 0.000 2.692 337 G HA2 0.159 4.119 3.960 0.000 0.000 0.291 337 G HA3 0.159 4.119 3.960 0.000 0.000 0.291 337 G C -1.374 173.446 174.900 -0.132 0.000 1.423 337 G CA -0.809 44.400 45.100 0.183 0.000 0.843 337 G HN -0.028 nan 8.290 nan 0.000 0.486 338 N N 0.714 119.268 118.700 -0.243 0.000 2.411 338 N HA 0.104 4.844 4.740 0.000 0.000 0.265 338 N C 0.212 175.416 175.510 -0.511 0.000 1.266 338 N CA 0.547 53.246 53.050 -0.585 0.000 0.889 338 N CB 0.257 38.576 38.487 -0.281 0.000 1.069 338 N HN 0.522 nan 8.380 nan 0.000 0.476 339 M N 0.479 119.677 119.600 -0.671 0.000 2.503 339 M HA -0.170 4.310 4.480 0.000 0.000 0.208 339 M C 1.156 177.193 176.300 -0.439 0.000 0.434 339 M CA 0.496 55.413 55.300 -0.637 0.000 0.551 339 M CB -1.834 30.244 32.600 -0.870 0.000 2.025 339 M HN 0.668 nan 8.290 nan 0.000 0.827 340 G N 0.115 108.706 108.800 -0.350 0.000 2.443 340 G HA2 -0.144 3.816 3.960 0.000 0.000 0.219 340 G HA3 -0.144 3.816 3.960 0.000 0.000 0.219 340 G C 1.255 176.063 174.900 -0.153 0.000 1.131 340 G CA 0.634 45.616 45.100 -0.196 0.000 0.775 340 G HN 0.576 nan 8.290 nan 0.000 0.547 341 K N -0.470 119.826 120.400 -0.172 0.000 2.522 341 K HA 0.372 4.692 4.320 0.000 0.000 0.194 341 K C 0.997 177.518 176.600 -0.131 0.000 1.026 341 K CA -0.007 56.206 56.287 -0.124 0.000 1.119 341 K CB 0.188 32.623 32.500 -0.109 0.000 0.856 341 K HN 0.380 nan 8.250 nan 0.000 0.513 342 I N -0.933 119.536 120.570 -0.169 0.000 3.685 342 I HA 0.032 4.202 4.170 0.000 0.000 0.258 342 I C 0.225 176.328 176.117 -0.023 0.000 1.135 342 I CA -0.276 60.945 61.300 -0.131 0.000 1.436 342 I CB 0.350 38.203 38.000 -0.246 0.000 1.670 342 I HN -0.092 nan 8.210 nan 0.000 0.424 343 L N 2.627 123.779 121.223 -0.118 0.000 2.464 343 L HA 0.254 4.594 4.340 0.000 0.000 0.264 343 L C -2.260 174.508 176.870 -0.170 0.000 1.199 343 L CA -1.600 53.184 54.840 -0.093 0.000 0.818 343 L CB -0.353 41.604 42.059 -0.171 0.000 1.102 343 L HN -0.117 nan 8.230 nan 0.000 0.473 344 P HA 0.019 nan 4.420 nan 0.000 0.274 344 P C 0.034 177.042 177.300 -0.487 0.000 1.237 344 P CA -0.433 62.369 63.100 -0.496 0.000 0.793 344 P CB 0.544 31.635 31.700 -1.015 0.000 0.977 345 Q N 1.199 120.816 119.800 -0.305 0.000 2.133 345 Q HA -0.222 4.118 4.340 0.000 0.000 0.208 345 Q C 1.857 177.789 176.000 -0.112 0.000 0.991 345 Q CA 2.306 58.026 55.803 -0.137 0.000 0.867 345 Q CB -0.596 28.131 28.738 -0.020 0.000 0.911 345 Q HN 0.666 nan 8.270 nan 0.000 0.417 346 Y N -1.808 118.479 120.300 -0.021 0.000 2.373 346 Y HA -0.066 4.484 4.550 0.000 0.000 0.293 346 Y C 1.911 177.792 175.900 -0.032 0.000 1.129 346 Y CA 0.447 58.531 58.100 -0.028 0.000 1.226 346 Y CB -0.499 37.925 38.460 -0.060 0.000 1.000 346 Y HN 0.029 nan 8.280 nan 0.000 0.549 347 L N 0.731 121.793 121.223 -0.269 0.000 2.253 347 L HA 0.021 4.361 4.340 0.000 0.000 0.205 347 L C 2.469 179.320 176.870 -0.032 0.000 1.078 347 L CA 1.448 56.200 54.840 -0.147 0.000 0.805 347 L CB -0.699 41.194 42.059 -0.277 0.000 0.963 347 L HN 0.386 nan 8.230 nan 0.000 0.459 348 S N -1.707 113.928 115.700 -0.109 0.000 2.474 348 S HA -0.169 4.301 4.470 0.000 0.000 0.235 348 S C 1.752 176.359 174.600 0.013 0.000 0.997 348 S CA 1.412 59.567 58.200 -0.074 0.000 0.949 348 S CB -0.925 62.185 63.200 -0.150 0.000 0.766 348 S HN 0.573 nan 8.310 nan 0.000 0.517 349 N N 0.027 118.757 118.700 0.051 0.000 2.171 349 N HA -0.043 4.697 4.740 0.000 0.000 0.184 349 N C 1.401 176.997 175.510 0.144 0.000 1.021 349 N CA 1.111 54.220 53.050 0.097 0.000 0.854 349 N CB -0.244 38.309 38.487 0.110 0.000 0.994 349 N HN 0.605 nan 8.380 nan 0.000 0.426 350 W N 1.552 122.864 121.300 0.020 0.000 2.363 350 W HA -0.108 4.552 4.660 0.000 0.000 0.296 350 W C 2.006 178.589 176.519 0.107 0.000 1.212 350 W CA 1.433 58.813 57.345 0.058 0.000 1.260 350 W CB -0.550 28.931 29.460 0.035 0.000 1.131 350 W HN -0.048 nan 8.180 nan 0.000 0.530 351 T N 0.880 115.580 114.554 0.243 0.000 2.720 351 T HA -0.336 4.014 4.350 0.000 0.000 0.268 351 T C 1.788 176.467 174.700 -0.035 0.000 1.037 351 T CA 1.845 64.025 62.100 0.132 0.000 1.144 351 T CB -0.624 68.366 68.868 0.203 0.000 0.864 351 T HN 0.283 nan 8.240 nan 0.000 0.444 352 M N 0.861 120.459 119.600 -0.003 0.000 2.213 352 M HA -0.072 4.408 4.480 0.000 0.000 0.263 352 M C 1.869 178.136 176.300 -0.055 0.000 1.062 352 M CA 1.515 56.825 55.300 0.016 0.000 1.105 352 M CB 0.018 32.669 32.600 0.084 0.000 1.385 352 M HN -0.007 nan 8.290 nan 0.000 0.417 353 E N -0.289 119.824 120.200 -0.145 0.000 2.465 353 E HA -0.046 4.304 4.350 0.000 0.000 0.191 353 E C 1.153 177.579 176.600 -0.290 0.000 1.053 353 E CA 0.492 56.782 56.400 -0.184 0.000 0.869 353 E CB 0.188 29.792 29.700 -0.160 0.000 0.977 353 E HN 0.162 nan 8.360 nan 0.000 0.483 354 K N -1.345 118.853 120.400 -0.337 0.000 2.387 354 K HA 0.195 4.516 4.320 0.000 0.000 0.197 354 K C 1.441 177.965 176.600 -0.128 0.000 1.127 354 K CA 0.434 56.539 56.287 -0.302 0.000 0.950 354 K CB -0.008 32.203 32.500 -0.480 0.000 1.017 354 K HN 0.028 nan 8.250 nan 0.000 0.519 355 V N 1.423 121.288 119.914 -0.082 0.000 2.515 355 V HA -0.166 3.954 4.120 0.000 0.000 0.250 355 V C 1.893 177.968 176.094 -0.032 0.000 1.058 355 V CA 1.610 63.894 62.300 -0.027 0.000 1.064 355 V CB -0.308 31.520 31.823 0.008 0.000 0.675 355 V HN 0.246 nan 8.190 nan 0.000 0.461 356 K N -0.358 120.013 120.400 -0.047 0.000 2.217 356 K HA -0.126 4.194 4.320 0.000 0.000 0.202 356 K C 2.387 178.960 176.600 -0.045 0.000 1.051 356 K CA 0.968 57.230 56.287 -0.042 0.000 0.952 356 K CB -0.076 32.398 32.500 -0.044 0.000 0.736 356 K HN 0.197 nan 8.250 nan 0.000 0.453 357 R N 1.028 121.489 120.500 -0.064 0.000 2.093 357 R HA -0.024 4.316 4.340 0.000 0.000 0.224 357 R C 1.668 177.951 176.300 -0.029 0.000 1.101 357 R CA 1.058 57.126 56.100 -0.053 0.000 0.979 357 R CB 0.200 30.453 30.300 -0.078 0.000 0.877 357 R HN 0.090 nan 8.270 nan 0.000 0.441 358 E N -0.955 119.230 120.200 -0.025 0.000 2.347 358 E HA 0.041 4.391 4.350 0.000 0.000 0.196 358 E C 0.488 177.083 176.600 -0.009 0.000 1.008 358 E CA 1.060 57.457 56.400 -0.005 0.000 0.852 358 E CB 0.384 30.090 29.700 0.010 0.000 0.783 358 E HN 0.498 nan 8.360 nan 0.000 0.505 359 G N 0.351 109.141 108.800 -0.017 0.000 2.245 359 G HA2 -0.161 3.799 3.960 0.000 0.000 0.130 359 G HA3 -0.161 3.799 3.960 0.000 0.000 0.130 359 G C -0.310 174.576 174.900 -0.024 0.000 1.040 359 G CA -0.096 44.993 45.100 -0.018 0.000 0.713 359 G HN 0.079 nan 8.290 nan 0.000 0.488 360 V N 0.562 120.461 119.914 -0.026 0.000 2.525 360 V HA 0.460 4.580 4.120 0.000 0.000 0.299 360 V C 0.559 176.640 176.094 -0.022 0.000 1.034 360 V CA -1.151 61.133 62.300 -0.028 0.000 0.863 360 V CB 1.836 33.639 31.823 -0.034 0.000 0.999 360 V HN 0.400 nan 8.190 nan 0.000 0.423 361 K N 3.259 123.645 120.400 -0.024 0.000 2.451 361 K HA 0.415 4.735 4.320 0.000 0.000 0.280 361 K C -0.807 175.777 176.600 -0.027 0.000 1.020 361 K CA -0.068 56.203 56.287 -0.026 0.000 1.008 361 K CB 0.806 33.288 32.500 -0.029 0.000 0.917 361 K HN 0.507 nan 8.250 nan 0.000 0.478 362 V N 6.123 126.019 119.914 -0.031 0.000 2.448 362 V HA 0.360 4.480 4.120 0.000 0.000 0.295 362 V C -0.238 175.792 176.094 -0.106 0.000 1.025 362 V CA -0.704 61.574 62.300 -0.038 0.000 0.859 362 V CB 1.486 33.319 31.823 0.016 0.000 0.988 362 V HN 0.796 nan 8.190 nan 0.000 0.431 363 M N 7.124 126.612 119.600 -0.187 0.000 2.018 363 M HA 0.420 4.900 4.480 0.000 0.000 0.311 363 M C -2.784 173.255 176.300 -0.435 0.000 0.928 363 M CA -1.475 53.686 55.300 -0.232 0.000 0.911 363 M CB 2.070 34.575 32.600 -0.160 0.000 1.447 363 M HN 0.390 nan 8.290 nan 0.000 0.407 364 P HA 0.225 nan 4.420 nan 0.000 0.278 364 P C -1.028 176.048 177.300 -0.373 0.000 1.266 364 P CA -0.510 62.222 63.100 -0.615 0.000 0.807 364 P CB 0.199 31.706 31.700 -0.321 0.000 1.094 365 N N -1.424 117.099 118.700 -0.295 0.000 2.777 365 N HA -0.016 4.724 4.740 0.000 0.000 0.301 365 N C -0.974 174.466 175.510 -0.118 0.000 1.107 365 N CA 0.814 53.784 53.050 -0.133 0.000 0.790 365 N CB -2.002 36.447 38.487 -0.062 0.000 0.980 365 N HN 0.591 nan 8.380 nan 0.000 0.584 366 A N 2.188 124.940 122.820 -0.113 0.000 2.599 366 A HA 0.550 4.870 4.320 0.000 0.000 0.281 366 A C -0.138 177.414 177.584 -0.055 0.000 1.137 366 A CA -0.769 51.217 52.037 -0.085 0.000 0.767 366 A CB 0.762 19.698 19.000 -0.107 0.000 1.266 366 A HN 0.520 nan 8.150 nan 0.000 0.420 367 I N 2.500 123.049 120.570 -0.037 0.000 2.496 367 I HA 0.117 4.287 4.170 0.000 0.000 0.285 367 I C 0.251 176.353 176.117 -0.025 0.000 1.080 367 I CA -0.193 61.093 61.300 -0.023 0.000 1.404 367 I CB 1.429 39.419 38.000 -0.017 0.000 1.403 367 I HN 0.373 nan 8.210 nan 0.000 0.539 368 V N 7.240 127.142 119.914 -0.020 0.000 2.637 368 V HA -0.027 4.093 4.120 0.000 0.000 0.296 368 V C 0.849 176.933 176.094 -0.016 0.000 1.046 368 V CA 0.191 62.480 62.300 -0.019 0.000 1.066 368 V CB 1.141 32.954 31.823 -0.016 0.000 0.968 368 V HN 0.854 nan 8.190 nan 0.000 0.483 369 Q N 2.756 122.545 119.800 -0.017 0.000 2.123 369 Q HA 0.113 4.453 4.340 0.000 0.000 0.193 369 Q C 0.572 176.565 176.000 -0.013 0.000 0.981 369 Q CA 0.990 56.784 55.803 -0.014 0.000 0.833 369 Q CB 0.679 29.408 28.738 -0.015 0.000 0.914 369 Q HN 0.957 nan 8.270 nan 0.000 0.484 370 S N -1.146 114.546 115.700 -0.013 0.000 2.607 370 S HA 0.696 5.166 4.470 0.000 0.000 0.273 370 S C -1.021 173.570 174.600 -0.014 0.000 1.148 370 S CA -1.000 57.192 58.200 -0.012 0.000 0.833 370 S CB 2.102 65.296 63.200 -0.011 0.000 1.130 370 S HN 0.074 nan 8.310 nan 0.000 0.470 371 V N 0.126 120.032 119.914 -0.013 0.000 2.735 371 V HA 0.969 5.089 4.120 0.000 0.000 0.310 371 V C 0.481 176.568 176.094 -0.013 0.000 1.061 371 V CA -0.036 62.255 62.300 -0.015 0.000 0.913 371 V CB 1.287 33.098 31.823 -0.019 0.000 1.005 371 V HN 1.413 nan 8.190 nan 0.000 0.428 372 G N 1.509 110.301 108.800 -0.013 0.000 2.645 372 G HA2 0.619 4.579 3.960 0.000 0.000 0.292 372 G HA3 0.619 4.579 3.960 0.000 0.000 0.292 372 G C -1.737 173.158 174.900 -0.008 0.000 1.415 372 G CA -0.624 44.471 45.100 -0.009 0.000 0.785 372 G HN 0.567 nan 8.290 nan 0.000 0.483 373 V N 0.634 120.545 119.914 -0.005 0.000 2.407 373 V HA 0.684 4.804 4.120 0.000 0.000 0.278 373 V C 0.207 176.301 176.094 -0.001 0.000 1.037 373 V CA -0.420 61.879 62.300 -0.002 0.000 0.900 373 V CB 1.151 32.975 31.823 0.001 0.000 0.983 373 V HN 0.747 nan 8.190 nan 0.000 0.459 374 S N 3.373 119.073 115.700 -0.000 0.000 2.736 374 S HA 0.605 5.076 4.470 0.000 0.000 0.285 374 S C 0.390 174.990 174.600 0.001 0.000 1.163 374 S CA 0.245 58.444 58.200 -0.001 0.000 1.025 374 S CB 0.976 64.174 63.200 -0.003 0.000 1.030 374 S HN 1.884 nan 8.310 nan 0.000 0.486 375 G N 3.013 111.814 108.800 0.002 0.000 2.338 375 G HA2 0.010 3.970 3.960 0.000 0.000 0.296 375 G HA3 0.010 3.970 3.960 0.000 0.000 0.296 375 G C 1.332 176.235 174.900 0.005 0.000 1.040 375 G CA 0.861 45.962 45.100 0.003 0.000 1.004 375 G HN 2.221 nan 8.290 nan 0.000 0.509 376 G N -1.594 107.210 108.800 0.006 0.000 2.257 376 G HA2 -0.339 3.621 3.960 0.000 0.000 0.267 376 G HA3 -0.339 3.621 3.960 0.000 0.000 0.267 376 G C 0.903 175.811 174.900 0.013 0.000 0.984 376 G CA 1.647 46.753 45.100 0.010 0.000 0.626 376 G HN 1.047 nan 8.290 nan 0.000 0.540 377 R N -1.113 119.394 120.500 0.011 0.000 2.745 377 R HA 0.864 5.204 4.340 0.000 0.000 0.214 377 R C -0.109 176.196 176.300 0.009 0.000 1.456 377 R CA -0.788 55.320 56.100 0.014 0.000 0.974 377 R CB 0.383 30.690 30.300 0.011 0.000 2.210 377 R HN 0.174 nan 8.270 nan 0.000 0.520 378 L N 1.153 122.379 121.223 0.005 0.000 2.385 378 L HA 0.503 4.843 4.340 0.000 0.000 0.273 378 L C -1.254 175.612 176.870 -0.007 0.000 0.990 378 L CA -0.624 54.214 54.840 -0.004 0.000 0.821 378 L CB 2.140 44.192 42.059 -0.012 0.000 1.279 378 L HN 0.295 nan 8.230 nan 0.000 0.412 379 L N 4.557 125.774 121.223 -0.009 0.000 2.313 379 L HA 0.631 4.971 4.340 0.000 0.000 0.283 379 L C -1.027 175.835 176.870 -0.015 0.000 1.013 379 L CA -0.172 54.661 54.840 -0.011 0.000 0.816 379 L CB 1.327 43.380 42.059 -0.009 0.000 1.236 379 L HN 0.491 nan 8.230 nan 0.000 0.419 380 I N 4.911 125.470 120.570 -0.017 0.000 2.406 380 I HA 0.382 4.552 4.170 0.000 0.000 0.290 380 I C -0.526 175.579 176.117 -0.021 0.000 0.999 380 I CA -0.713 60.575 61.300 -0.020 0.000 1.124 380 I CB 1.730 39.716 38.000 -0.023 0.000 1.289 380 I HN 0.520 nan 8.210 nan 0.000 0.441 381 K N 6.387 126.776 120.400 -0.020 0.000 2.138 381 K HA 0.688 5.008 4.320 0.000 0.000 0.263 381 K C -0.746 175.841 176.600 -0.023 0.000 0.965 381 K CA -0.551 55.724 56.287 -0.020 0.000 0.868 381 K CB 1.997 34.487 32.500 -0.017 0.000 1.083 381 K HN 0.424 nan 8.250 nan 0.000 0.443 382 L N 1.286 122.493 121.223 -0.026 0.000 2.585 382 L HA 0.361 4.701 4.340 0.000 0.000 0.260 382 L C 1.602 178.456 176.870 -0.026 0.000 1.085 382 L CA -0.767 54.056 54.840 -0.030 0.000 0.913 382 L CB 0.376 42.411 42.059 -0.039 0.000 1.638 382 L HN 0.576 nan 8.230 nan 0.000 0.531 383 K N 0.067 120.450 120.400 -0.029 0.000 2.186 383 K HA -0.105 4.215 4.320 0.000 0.000 0.202 383 K C 1.333 177.917 176.600 -0.026 0.000 1.052 383 K CA 1.601 57.873 56.287 -0.025 0.000 0.965 383 K CB 0.086 32.571 32.500 -0.025 0.000 0.746 383 K HN 0.760 nan 8.250 nan 0.000 0.457 384 D N -1.847 118.534 120.400 -0.032 0.000 2.234 384 D HA -0.019 4.621 4.640 0.000 0.000 0.205 384 D C 1.147 177.430 176.300 -0.027 0.000 0.962 384 D CA 1.117 55.098 54.000 -0.031 0.000 0.855 384 D CB 0.080 40.857 40.800 -0.039 0.000 0.951 384 D HN 0.288 nan 8.370 nan 0.000 0.500 385 G N -0.272 108.512 108.800 -0.027 0.000 2.184 385 G HA2 -0.262 3.698 3.960 0.000 0.000 0.206 385 G HA3 -0.262 3.698 3.960 0.000 0.000 0.206 385 G C 0.179 175.065 174.900 -0.024 0.000 0.995 385 G CA -0.264 44.822 45.100 -0.023 0.000 0.651 385 G HN 0.346 nan 8.290 nan 0.000 0.511 386 R N 0.719 121.202 120.500 -0.028 0.000 2.694 386 R HA 0.384 4.724 4.340 0.000 0.000 0.268 386 R C 0.722 177.006 176.300 -0.026 0.000 1.061 386 R CA 0.472 56.555 56.100 -0.028 0.000 1.133 386 R CB 0.330 30.609 30.300 -0.035 0.000 1.020 386 R HN 0.459 nan 8.270 nan 0.000 0.475 387 K N 0.847 121.233 120.400 -0.023 0.000 2.184 387 K HA 0.174 4.494 4.320 0.000 0.000 0.259 387 K C -0.697 175.890 176.600 -0.022 0.000 1.119 387 K CA -0.451 55.824 56.287 -0.020 0.000 0.991 387 K CB 0.697 33.188 32.500 -0.016 0.000 1.522 387 K HN 0.164 nan 8.250 nan 0.000 0.405 388 V N 3.276 123.176 119.914 -0.024 0.000 2.364 388 V HA 0.014 4.135 4.120 0.000 0.000 0.252 388 V C 0.304 176.387 176.094 -0.019 0.000 1.075 388 V CA 0.009 62.294 62.300 -0.025 0.000 1.033 388 V CB -0.285 31.519 31.823 -0.030 0.000 1.116 388 V HN 0.747 nan 8.190 nan 0.000 0.488 389 E N 3.224 123.415 120.200 -0.015 0.000 2.174 389 E HA 0.573 4.923 4.350 0.000 0.000 0.282 389 E C -0.203 176.393 176.600 -0.006 0.000 0.992 389 E CA -0.127 56.267 56.400 -0.010 0.000 0.803 389 E CB 1.428 31.124 29.700 -0.008 0.000 1.090 389 E HN 0.694 nan 8.360 nan 0.000 0.396 390 T N 1.983 116.537 114.554 -0.001 0.000 2.769 390 T HA 0.173 4.523 4.350 0.000 0.000 0.306 390 T C -0.567 174.146 174.700 0.021 0.000 1.400 390 T CA -0.606 61.499 62.100 0.008 0.000 1.007 390 T CB 1.327 70.199 68.868 0.006 0.000 1.392 390 T HN 0.451 nan 8.240 nan 0.000 0.500 391 D N -0.217 120.209 120.400 0.044 0.000 2.380 391 D HA 0.155 4.795 4.640 0.000 0.000 0.212 391 D C 0.165 176.540 176.300 0.126 0.000 1.021 391 D CA 0.599 54.640 54.000 0.068 0.000 0.884 391 D CB 0.547 41.384 40.800 0.063 0.000 1.001 391 D HN 0.533 nan 8.370 nan 0.000 0.506 392 H N -0.922 118.150 119.070 0.004 0.000 3.016 392 H HA 0.522 5.078 4.556 0.000 0.000 0.362 392 H C -1.433 173.900 175.328 0.008 0.000 1.233 392 H CA -0.554 55.499 56.048 0.010 0.000 1.124 392 H CB 1.846 31.617 29.762 0.015 0.000 1.850 392 H HN -0.261 nan 8.280 nan 0.000 0.549 393 I N 3.144 123.518 120.570 -0.327 0.000 2.545 393 I HA 0.451 4.621 4.170 0.000 0.000 0.292 393 I C -0.952 175.130 176.117 -0.058 0.000 1.040 393 I CA -1.029 60.188 61.300 -0.139 0.000 1.068 393 I CB 2.111 40.029 38.000 -0.137 0.000 1.251 393 I HN 0.186 nan 8.210 nan 0.000 0.424 394 V N 3.652 123.577 119.914 0.018 0.000 2.577 394 V HA 0.468 4.588 4.120 0.000 0.000 0.303 394 V C -0.130 175.986 176.094 0.037 0.000 1.042 394 V CA -0.555 61.778 62.300 0.055 0.000 0.872 394 V CB 2.086 33.933 31.823 0.040 0.000 0.998 394 V HN 0.859 nan 8.190 nan 0.000 0.423 395 T N 1.327 115.922 114.554 0.067 0.000 2.824 395 T HA 0.836 5.186 4.350 0.000 0.000 0.280 395 T C -0.175 174.579 174.700 0.089 0.000 0.995 395 T CA -0.539 61.599 62.100 0.063 0.000 1.009 395 T CB 1.947 70.849 68.868 0.056 0.000 0.955 395 T HN 1.117 nan 8.240 nan 0.000 0.452 396 A N 2.314 125.173 122.820 0.066 0.000 3.007 396 A HA 0.570 4.890 4.320 0.000 0.000 0.314 396 A C 0.235 177.849 177.584 0.051 0.000 1.153 396 A CA -0.767 51.315 52.037 0.076 0.000 0.780 396 A CB 0.318 19.357 19.000 0.064 0.000 1.258 396 A HN 1.435 nan 8.150 nan 0.000 0.460 397 V N -0.817 119.128 119.914 0.051 0.000 2.909 397 V HA 0.696 4.816 4.120 0.000 0.000 0.362 397 V C 0.694 176.806 176.094 0.030 0.000 1.356 397 V CA 0.094 62.413 62.300 0.031 0.000 1.195 397 V CB -0.822 31.018 31.823 0.029 0.000 1.256 397 V HN 2.213 nan 8.190 nan 0.000 0.567 398 G N 0.749 109.575 108.800 0.044 0.000 2.627 398 G HA2 0.059 4.019 3.960 0.000 0.000 0.214 398 G HA3 0.059 4.019 3.960 0.000 0.000 0.214 398 G C -1.350 173.586 174.900 0.059 0.000 1.331 398 G CA -0.133 44.995 45.100 0.047 0.000 0.891 398 G HN 0.998 nan 8.290 nan 0.000 0.539 399 L N -0.128 121.128 121.223 0.056 0.000 2.441 399 L HA 0.738 5.078 4.340 0.000 0.000 0.270 399 L C -0.307 176.592 176.870 0.048 0.000 0.973 399 L CA -0.554 54.322 54.840 0.061 0.000 0.842 399 L CB 1.926 44.032 42.059 0.078 0.000 1.239 399 L HN 0.818 nan 8.230 nan 0.000 0.406 400 E N 6.430 126.654 120.200 0.040 0.000 2.044 400 E HA 0.396 4.746 4.350 0.000 0.000 0.282 400 E C -2.352 174.263 176.600 0.024 0.000 1.031 400 E CA -1.946 54.469 56.400 0.025 0.000 0.824 400 E CB 0.838 30.548 29.700 0.018 0.000 1.076 400 E HN 0.307 nan 8.360 nan 0.000 0.395 401 P HA -0.055 nan 4.420 nan 0.000 0.264 401 P C -1.141 176.160 177.300 0.000 0.000 1.183 401 P CA 0.234 63.344 63.100 0.018 0.000 0.763 401 P CB 0.382 32.072 31.700 -0.016 0.000 0.807 402 N N 1.422 120.154 118.700 0.053 0.000 2.431 402 N HA 0.192 4.932 4.740 0.000 0.000 0.265 402 N C 0.551 176.110 175.510 0.081 0.000 1.184 402 N CA -0.320 52.774 53.050 0.072 0.000 0.943 402 N CB 0.378 38.932 38.487 0.112 0.000 1.080 402 N HN 0.200 nan 8.380 nan 0.000 0.477 403 V N -1.288 118.623 119.914 -0.004 0.000 3.329 403 V HA 0.188 4.309 4.120 0.000 0.000 0.317 403 V C 1.065 177.185 176.094 0.043 0.000 1.495 403 V CA -0.279 61.950 62.300 -0.119 0.000 1.105 403 V CB -0.130 31.415 31.823 -0.464 0.000 0.985 403 V HN 0.493 nan 8.190 nan 0.000 0.475 404 E N 1.370 121.616 120.200 0.078 0.000 2.130 404 E HA -0.174 4.176 4.350 0.000 0.000 0.196 404 E C 1.938 178.591 176.600 0.088 0.000 0.998 404 E CA 2.121 58.560 56.400 0.066 0.000 0.806 404 E CB -0.197 29.540 29.700 0.062 0.000 0.738 404 E HN 0.654 nan 8.360 nan 0.000 0.459 405 L N 0.201 121.514 121.223 0.149 0.000 2.131 405 L HA -0.181 4.159 4.340 0.000 0.000 0.210 405 L C 2.573 179.524 176.870 0.134 0.000 1.092 405 L CA 0.732 55.642 54.840 0.118 0.000 0.759 405 L CB -0.569 41.557 42.059 0.111 0.000 0.903 405 L HN 0.169 nan 8.230 nan 0.000 0.435 406 A N 0.461 123.438 122.820 0.262 0.000 1.958 406 A HA -0.326 3.994 4.320 0.000 0.000 0.221 406 A C 2.283 179.914 177.584 0.078 0.000 1.178 406 A CA 2.339 54.512 52.037 0.226 0.000 0.642 406 A CB -0.458 18.609 19.000 0.110 0.000 0.816 406 A HN 0.297 nan 8.150 nan 0.000 0.453 407 K N -0.325 120.099 120.400 0.040 0.000 1.969 407 K HA -0.159 4.161 4.320 0.000 0.000 0.216 407 K C 2.249 178.843 176.600 -0.011 0.000 1.048 407 K CA 2.632 58.926 56.287 0.011 0.000 0.948 407 K CB -0.767 31.739 32.500 0.010 0.000 0.726 407 K HN 0.592 nan 8.250 nan 0.000 0.442 408 T N -2.411 112.113 114.554 -0.050 0.000 2.821 408 T HA -0.039 4.311 4.350 0.000 0.000 0.267 408 T C 2.078 176.693 174.700 -0.143 0.000 1.046 408 T CA 1.125 63.137 62.100 -0.147 0.000 1.139 408 T CB -0.995 67.644 68.868 -0.380 0.000 0.871 408 T HN 0.318 nan 8.240 nan 0.000 0.454 409 G N 1.196 109.947 108.800 -0.083 0.000 2.432 409 G HA2 0.262 4.222 3.960 0.000 0.000 0.219 409 G HA3 0.262 4.222 3.960 0.000 0.000 0.219 409 G C 1.418 176.313 174.900 -0.008 0.000 1.135 409 G CA 0.436 45.513 45.100 -0.039 0.000 0.767 409 G HN 1.396 nan 8.290 nan 0.000 0.550 410 G N -0.936 107.867 108.800 0.006 0.000 2.143 410 G HA2 -0.242 3.718 3.960 0.000 0.000 0.249 410 G HA3 -0.242 3.718 3.960 0.000 0.000 0.249 410 G C 0.348 175.265 174.900 0.028 0.000 0.981 410 G CA 0.293 45.400 45.100 0.012 0.000 0.665 410 G HN 0.562 nan 8.290 nan 0.000 0.528 411 L N 0.261 121.521 121.223 0.061 0.000 2.395 411 L HA 0.556 4.896 4.340 0.000 0.000 0.269 411 L C 0.845 177.770 176.870 0.092 0.000 1.133 411 L CA -0.654 54.245 54.840 0.098 0.000 0.812 411 L CB 0.974 43.145 42.059 0.187 0.000 1.125 411 L HN 0.259 nan 8.230 nan 0.000 0.452 412 E N 2.275 122.521 120.200 0.076 0.000 2.301 412 E HA 0.450 4.800 4.350 0.000 0.000 0.275 412 E C -0.998 175.608 176.600 0.011 0.000 1.030 412 E CA -0.595 55.822 56.400 0.029 0.000 0.852 412 E CB 1.254 30.963 29.700 0.015 0.000 1.060 412 E HN 0.410 nan 8.360 nan 0.000 0.401 413 I N 1.670 122.207 120.570 -0.056 0.000 2.793 413 I HA 0.244 4.414 4.170 0.000 0.000 0.313 413 I C 0.279 176.347 176.117 -0.082 0.000 0.998 413 I CA -0.900 60.327 61.300 -0.121 0.000 1.140 413 I CB 1.216 39.114 38.000 -0.171 0.000 1.327 413 I HN 0.394 nan 8.210 nan 0.000 0.491 414 D N 2.046 122.397 120.400 -0.082 0.000 2.317 414 D HA 0.096 4.736 4.640 0.000 0.000 0.234 414 D C 0.957 177.179 176.300 -0.130 0.000 1.112 414 D CA -0.059 53.887 54.000 -0.090 0.000 0.840 414 D CB 1.519 42.296 40.800 -0.039 0.000 1.078 414 D HN 0.678 nan 8.370 nan 0.000 0.486 415 S N 2.579 118.186 115.700 -0.154 0.000 2.481 415 S HA -0.091 4.379 4.470 0.000 0.000 0.231 415 S C 0.965 175.447 174.600 -0.197 0.000 0.996 415 S CA 0.605 58.717 58.200 -0.147 0.000 0.942 415 S CB 0.320 63.446 63.200 -0.124 0.000 0.768 415 S HN 0.432 nan 8.310 nan 0.000 0.520 416 D N 0.134 120.323 120.400 -0.351 0.000 2.262 416 D HA 0.197 4.837 4.640 0.000 0.000 0.212 416 D C 0.801 176.826 176.300 -0.459 0.000 0.964 416 D CA 0.813 54.497 54.000 -0.526 0.000 0.875 416 D CB 0.040 40.300 40.800 -0.899 0.000 0.996 416 D HN 0.518 nan 8.370 nan 0.000 0.497 417 F N 0.120 120.035 119.950 -0.059 0.000 2.711 417 F HA 0.349 4.876 4.527 0.000 0.000 0.296 417 F C 1.238 177.002 175.800 -0.060 0.000 1.096 417 F CA 0.024 57.986 58.000 -0.064 0.000 1.280 417 F CB -0.077 38.874 39.000 -0.082 0.000 1.060 417 F HN -0.158 nan 8.300 nan 0.000 0.608 418 G N 0.291 109.121 108.800 0.049 0.000 2.850 418 G HA2 0.425 4.385 3.960 0.000 0.000 0.686 418 G HA3 0.425 4.385 3.960 0.000 0.000 0.686 418 G C 0.022 174.912 174.900 -0.017 0.000 1.164 418 G CA -0.239 44.851 45.100 -0.017 0.000 0.826 418 G HN 1.251 nan 8.290 nan 0.000 0.586 419 G N 0.231 108.955 108.800 -0.127 0.000 2.270 419 G HA2 0.461 4.421 3.960 0.000 0.000 0.268 419 G HA3 0.461 4.421 3.960 0.000 0.000 0.268 419 G C -0.629 174.094 174.900 -0.295 0.000 1.312 419 G CA -0.191 44.797 45.100 -0.187 0.000 1.050 419 G HN 1.492 nan 8.290 nan 0.000 0.474 420 F N 1.681 121.666 119.950 0.057 0.000 2.371 420 F HA 0.585 5.112 4.527 0.000 0.000 0.363 420 F C 1.217 177.052 175.800 0.058 0.000 1.122 420 F CA -0.435 57.592 58.000 0.045 0.000 1.129 420 F CB 1.516 40.539 39.000 0.039 0.000 1.173 420 F HN 0.393 nan 8.300 nan 0.000 0.489 421 R N 3.963 124.571 120.500 0.180 0.000 2.351 421 R HA 0.446 4.786 4.340 0.000 0.000 0.318 421 R C -0.882 175.499 176.300 0.136 0.000 1.055 421 R CA -0.180 55.999 56.100 0.133 0.000 0.968 421 R CB 0.313 30.656 30.300 0.071 0.000 0.974 421 R HN 0.613 nan 8.270 nan 0.000 0.439 422 V N 1.674 121.679 119.914 0.153 0.000 3.102 422 V HA 0.510 4.630 4.120 0.000 0.000 0.312 422 V C -0.429 175.762 176.094 0.160 0.000 1.135 422 V CA -1.390 60.986 62.300 0.126 0.000 1.022 422 V CB 1.886 33.786 31.823 0.130 0.000 1.056 422 V HN 0.880 nan 8.190 nan 0.000 0.436 423 N N 1.800 120.576 118.700 0.126 0.000 2.332 423 N HA 0.375 5.115 4.740 0.000 0.000 0.282 423 N C 1.101 176.774 175.510 0.270 0.000 1.288 423 N CA 0.203 53.351 53.050 0.163 0.000 0.949 423 N CB 0.158 38.701 38.487 0.094 0.000 1.108 423 N HN 1.122 nan 8.380 nan 0.000 0.542 424 A N -1.200 121.806 122.820 0.308 0.000 2.121 424 A HA -0.094 4.226 4.320 0.000 0.000 0.218 424 A C 1.403 179.147 177.584 0.266 0.000 1.154 424 A CA 0.955 53.196 52.037 0.340 0.000 0.679 424 A CB -0.655 18.556 19.000 0.352 0.000 0.795 424 A HN 0.759 nan 8.150 nan 0.000 0.458 425 E N -0.553 119.792 120.200 0.241 0.000 2.474 425 E HA 0.302 4.652 4.350 0.000 0.000 0.195 425 E C -0.018 176.761 176.600 0.299 0.000 1.039 425 E CA 0.061 56.618 56.400 0.262 0.000 0.881 425 E CB 0.007 29.878 29.700 0.285 0.000 0.970 425 E HN 0.537 nan 8.360 nan 0.000 0.486 426 L N 0.219 121.577 121.223 0.225 0.000 4.696 426 L HA -0.278 4.062 4.340 0.000 0.000 0.425 426 L C 0.481 177.479 176.870 0.213 0.000 1.115 426 L CA 0.411 55.377 54.840 0.210 0.000 0.996 426 L CB -1.979 40.173 42.059 0.155 0.000 2.077 426 L HN 0.247 nan 8.230 nan 0.000 0.792 427 Q N 0.452 120.294 119.800 0.069 0.000 2.256 427 Q HA 0.588 4.928 4.340 0.000 0.000 0.254 427 Q C 0.923 176.764 176.000 -0.264 0.000 0.916 427 Q CA 0.541 56.095 55.803 -0.415 0.000 0.932 427 Q CB 1.835 30.238 28.738 -0.558 0.000 1.207 427 Q HN 0.281 nan 8.270 nan 0.000 0.426 428 A N 5.153 127.779 122.820 -0.324 0.000 1.881 428 A HA 0.231 4.551 4.320 0.000 0.000 0.210 428 A C 0.606 178.078 177.584 -0.187 0.000 1.239 428 A CA 0.573 52.507 52.037 -0.171 0.000 0.629 428 A CB 0.361 19.289 19.000 -0.119 0.000 0.906 428 A HN 0.704 nan 8.150 nan 0.000 0.460 429 R N -0.514 119.827 120.500 -0.265 0.000 2.905 429 R HA 0.410 4.751 4.340 0.000 0.000 0.260 429 R C -0.630 175.473 176.300 -0.328 0.000 1.086 429 R CA -0.053 55.919 56.100 -0.214 0.000 0.978 429 R CB 1.379 31.606 30.300 -0.123 0.000 1.215 429 R HN 0.456 nan 8.270 nan 0.000 0.480 430 S N 1.624 117.197 115.700 -0.213 0.000 2.546 430 S HA 0.016 4.486 4.470 0.000 0.000 0.290 430 S C 0.323 174.821 174.600 -0.169 0.000 1.290 430 S CA -0.212 57.872 58.200 -0.194 0.000 1.069 430 S CB 0.195 63.353 63.200 -0.070 0.000 0.846 430 S HN 0.698 nan 8.310 nan 0.000 0.495 431 N N -0.240 118.347 118.700 -0.188 0.000 2.878 431 N HA -0.127 4.613 4.740 0.000 0.000 0.247 431 N C -0.782 174.739 175.510 0.018 0.000 1.021 431 N CA 1.400 54.504 53.050 0.090 0.000 0.873 431 N CB -1.361 37.243 38.487 0.194 0.000 1.128 431 N HN 0.780 nan 8.380 nan 0.000 0.571 432 I N -0.949 119.321 120.570 -0.500 0.000 2.512 432 I HA 0.354 4.524 4.170 0.000 0.000 0.287 432 I C -0.022 175.773 176.117 -0.536 0.000 1.069 432 I CA -0.443 60.688 61.300 -0.282 0.000 1.056 432 I CB 1.358 39.250 38.000 -0.181 0.000 1.229 432 I HN -0.080 nan 8.210 nan 0.000 0.429 433 W N 4.551 125.815 121.300 -0.059 0.000 2.736 433 W HA 0.730 5.390 4.660 0.000 0.000 0.355 433 W C -0.830 175.633 176.519 -0.094 0.000 1.102 433 W CA -0.816 56.499 57.345 -0.051 0.000 1.164 433 W CB 2.478 31.918 29.460 -0.033 0.000 1.422 433 W HN 0.090 nan 8.180 nan 0.000 0.572 434 V N 0.978 120.969 119.914 0.128 0.000 2.709 434 V HA 0.791 4.911 4.120 0.000 0.000 0.308 434 V C -0.065 176.067 176.094 0.063 0.000 1.062 434 V CA -0.764 61.559 62.300 0.039 0.000 0.901 434 V CB 1.076 32.915 31.823 0.027 0.000 1.003 434 V HN 0.678 nan 8.190 nan 0.000 0.425 435 A N 2.323 125.155 122.820 0.019 0.000 2.486 435 A HA 1.036 5.356 4.320 0.000 0.000 0.277 435 A C 0.702 178.272 177.584 -0.023 0.000 1.282 435 A CA 0.031 52.040 52.037 -0.046 0.000 0.784 435 A CB 0.961 19.901 19.000 -0.100 0.000 1.350 435 A HN 2.247 nan 8.150 nan 0.000 0.454 436 G N -0.120 108.607 108.800 -0.122 0.000 2.591 436 G HA2 -0.302 3.658 3.960 0.000 0.000 0.298 436 G HA3 -0.302 3.658 3.960 0.000 0.000 0.298 436 G C 0.251 175.236 174.900 0.142 0.000 1.195 436 G CA 1.243 46.320 45.100 -0.038 0.000 0.989 436 G HN 0.797 nan 8.290 nan 0.000 0.551 437 D N 0.920 121.414 120.400 0.157 0.000 2.355 437 D HA 0.458 5.098 4.640 0.000 0.000 0.206 437 D C 2.126 178.536 176.300 0.183 0.000 1.010 437 D CA 1.206 55.320 54.000 0.190 0.000 0.875 437 D CB -0.013 40.882 40.800 0.158 0.000 0.966 437 D HN 0.787 nan 8.370 nan 0.000 0.512 438 A N 0.165 123.108 122.820 0.205 0.000 2.415 438 A HA 0.553 4.873 4.320 0.000 0.000 0.248 438 A C 0.837 178.609 177.584 0.314 0.000 1.299 438 A CA -0.095 52.094 52.037 0.254 0.000 0.899 438 A CB -0.132 19.093 19.000 0.374 0.000 0.997 438 A HN 0.079 nan 8.150 nan 0.000 0.506 439 A N -0.070 122.912 122.820 0.270 0.000 2.880 439 A HA 0.426 4.746 4.320 0.000 0.000 0.328 439 A C 0.140 177.910 177.584 0.310 0.000 1.440 439 A CA -0.345 51.867 52.037 0.291 0.000 1.068 439 A CB -1.041 18.111 19.000 0.252 0.000 1.163 439 A HN 0.650 nan 8.150 nan 0.000 0.510 440 C N 4.949 124.387 119.300 0.230 0.000 2.595 440 C HA 0.576 5.036 4.460 0.000 0.000 0.374 440 C C 0.406 175.501 174.990 0.175 0.000 1.250 440 C CA -0.694 58.409 59.018 0.142 0.000 1.595 440 C CB -2.641 25.187 27.740 0.147 0.000 2.257 440 C HN 0.649 nan 8.230 nan 0.000 0.568 441 F N 4.794 124.799 119.950 0.091 0.000 2.561 441 F HA 0.732 5.259 4.527 0.000 0.000 0.384 441 F C -0.856 175.050 175.800 0.177 0.000 1.131 441 F CA -1.578 56.487 58.000 0.109 0.000 1.133 441 F CB 0.512 39.536 39.000 0.039 0.000 1.506 441 F HN 0.467 nan 8.300 nan 0.000 0.499 442 Y N 0.693 121.219 120.300 0.377 0.000 2.386 442 Y HA 0.393 4.943 4.550 0.000 0.000 0.334 442 Y C -1.703 174.440 175.900 0.406 0.000 1.002 442 Y CA -1.214 57.020 58.100 0.225 0.000 1.068 442 Y CB 1.424 39.964 38.460 0.133 0.000 1.203 442 Y HN 0.843 nan 8.280 nan 0.000 0.443 443 D N 4.944 125.247 120.400 -0.162 0.000 2.278 443 D HA 0.306 4.946 4.640 0.000 0.000 0.245 443 D C 0.757 176.677 176.300 -0.634 0.000 1.052 443 D CA -0.475 53.433 54.000 -0.153 0.000 0.834 443 D CB 1.170 42.028 40.800 0.095 0.000 1.194 443 D HN 0.617 nan 8.370 nan 0.000 0.481 444 I N 2.239 122.519 120.570 -0.483 0.000 2.335 444 I HA -0.211 3.959 4.170 0.000 0.000 0.251 444 I C 2.105 177.996 176.117 -0.377 0.000 1.129 444 I CA 0.700 61.765 61.300 -0.390 0.000 1.402 444 I CB -0.333 37.486 38.000 -0.302 0.000 1.069 444 I HN 0.441 nan 8.210 nan 0.000 0.424 445 K N 0.932 121.072 120.400 -0.434 0.000 2.044 445 K HA 0.075 4.395 4.320 0.000 0.000 0.204 445 K C 1.955 178.435 176.600 -0.201 0.000 1.045 445 K CA 1.251 57.370 56.287 -0.280 0.000 0.951 445 K CB -0.068 32.267 32.500 -0.276 0.000 0.738 445 K HN 0.301 nan 8.250 nan 0.000 0.443 446 L N -0.640 120.450 121.223 -0.221 0.000 2.664 446 L HA 0.239 4.579 4.340 0.000 0.000 0.233 446 L C 0.863 177.618 176.870 -0.192 0.000 1.113 446 L CA 0.133 54.876 54.840 -0.162 0.000 0.896 446 L CB 0.489 42.475 42.059 -0.122 0.000 1.163 446 L HN 0.273 nan 8.230 nan 0.000 0.497 447 G N 0.912 109.519 108.800 -0.320 0.000 2.685 447 G HA2 -0.257 3.703 3.960 0.000 0.000 0.387 447 G HA3 -0.257 3.703 3.960 0.000 0.000 0.387 447 G C -0.420 174.314 174.900 -0.277 0.000 1.324 447 G CA -0.571 44.344 45.100 -0.308 0.000 0.878 447 G HN 0.248 nan 8.290 nan 0.000 0.527 448 R N 0.496 120.981 120.500 -0.025 0.000 2.458 448 R HA 0.493 4.833 4.340 0.000 0.000 0.303 448 R C 0.756 176.911 176.300 -0.242 0.000 1.013 448 R CA 0.736 56.848 56.100 0.019 0.000 1.026 448 R CB 0.096 30.552 30.300 0.260 0.000 0.948 448 R HN 0.625 nan 8.270 nan 0.000 0.417 449 R N 2.276 122.381 120.500 -0.659 0.000 2.987 449 R HA 0.582 4.922 4.340 0.000 0.000 0.248 449 R C -0.969 174.779 176.300 -0.921 0.000 1.264 449 R CA -1.099 54.433 56.100 -0.947 0.000 1.026 449 R CB 1.720 31.458 30.300 -0.937 0.000 1.286 449 R HN 0.531 nan 8.270 nan 0.000 0.483 450 R N 0.275 120.327 120.500 -0.746 0.000 2.604 450 R HA 0.536 4.876 4.340 0.000 0.000 0.270 450 R C -1.989 174.133 176.300 -0.296 0.000 1.052 450 R CA -0.562 55.309 56.100 -0.382 0.000 0.902 450 R CB 2.143 32.337 30.300 -0.176 0.000 1.233 450 R HN 0.345 nan 8.270 nan 0.000 0.455 451 V N 3.004 122.805 119.914 -0.190 0.000 2.524 451 V HA 0.309 4.429 4.120 0.000 0.000 0.297 451 V C -0.770 175.297 176.094 -0.045 0.000 1.035 451 V CA -0.731 61.383 62.300 -0.310 0.000 0.867 451 V CB 1.754 33.157 31.823 -0.700 0.000 1.004 451 V HN 0.818 nan 8.190 nan 0.000 0.426 452 E N 3.979 124.229 120.200 0.082 0.000 2.206 452 E HA 0.419 4.769 4.350 0.000 0.000 0.244 452 E C -0.939 176.040 176.600 0.633 0.000 1.055 452 E CA -0.334 56.241 56.400 0.292 0.000 0.970 452 E CB 0.313 30.149 29.700 0.226 0.000 1.256 452 E HN 0.678 nan 8.360 nan 0.000 0.456 453 H N -0.980 118.271 119.070 0.301 0.000 2.797 453 H HA 0.161 4.717 4.556 0.000 0.000 0.372 453 H C 0.425 175.894 175.328 0.235 0.000 1.168 453 H CA -0.954 55.284 56.048 0.315 0.000 1.163 453 H CB 1.210 31.186 29.762 0.357 0.000 1.778 453 H HN 0.327 nan 8.280 nan 0.000 0.551 454 H N 0.700 119.885 119.070 0.192 0.000 2.284 454 H HA -0.115 4.441 4.556 0.000 0.000 0.304 454 H C 1.529 177.004 175.328 0.245 0.000 1.069 454 H CA 2.348 58.498 56.048 0.169 0.000 1.327 454 H CB 0.185 30.023 29.762 0.126 0.000 1.387 454 H HN 0.739 nan 8.280 nan 0.000 0.498 455 D N -0.726 119.917 120.400 0.405 0.000 2.157 455 D HA -0.294 4.346 4.640 0.000 0.000 0.191 455 D C 2.279 178.727 176.300 0.247 0.000 1.004 455 D CA 1.879 56.072 54.000 0.321 0.000 0.854 455 D CB -0.495 40.557 40.800 0.421 0.000 0.936 455 D HN 0.606 nan 8.370 nan 0.000 0.446 456 H N -0.378 118.842 119.070 0.250 0.000 2.321 456 H HA -0.111 4.445 4.556 0.000 0.000 0.300 456 H C 1.915 177.270 175.328 0.044 0.000 1.087 456 H CA 1.637 57.787 56.048 0.169 0.000 1.319 456 H CB -0.223 29.619 29.762 0.133 0.000 1.379 456 H HN 0.237 nan 8.280 nan 0.000 0.501 457 A N 0.590 123.372 122.820 -0.063 0.000 2.032 457 A HA -0.121 4.199 4.320 0.000 0.000 0.221 457 A C 2.719 180.168 177.584 -0.225 0.000 1.165 457 A CA 1.637 53.572 52.037 -0.170 0.000 0.645 457 A CB -0.709 18.247 19.000 -0.074 0.000 0.807 457 A HN 0.326 nan 8.150 nan 0.000 0.453 458 V N -0.795 118.982 119.914 -0.227 0.000 2.273 458 V HA -0.158 3.962 4.120 0.000 0.000 0.242 458 V C 2.481 178.474 176.094 -0.168 0.000 1.035 458 V CA 1.838 64.013 62.300 -0.210 0.000 1.013 458 V CB -0.733 30.971 31.823 -0.198 0.000 0.652 458 V HN 0.351 nan 8.190 nan 0.000 0.452 459 V N 1.198 121.029 119.914 -0.139 0.000 2.667 459 V HA -0.160 3.960 4.120 0.000 0.000 0.252 459 V C 2.649 178.673 176.094 -0.116 0.000 1.065 459 V CA 1.813 64.035 62.300 -0.129 0.000 1.083 459 V CB -0.776 30.939 31.823 -0.179 0.000 0.692 459 V HN 0.718 nan 8.190 nan 0.000 0.468 460 S N 1.410 116.943 115.700 -0.278 0.000 2.357 460 S HA -0.062 4.408 4.470 0.000 0.000 0.221 460 S C 2.172 176.627 174.600 -0.241 0.000 1.031 460 S CA 1.241 59.201 58.200 -0.401 0.000 0.982 460 S CB -1.057 61.688 63.200 -0.758 0.000 0.853 460 S HN 0.483 nan 8.310 nan 0.000 0.458 461 G N 2.306 110.977 108.800 -0.215 0.000 2.514 461 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 461 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 461 G C 1.557 176.369 174.900 -0.146 0.000 1.198 461 G CA 0.937 45.944 45.100 -0.155 0.000 0.780 461 G HN 0.530 nan 8.290 nan 0.000 0.565 462 R N -0.322 120.093 120.500 -0.142 0.000 2.103 462 R HA -0.098 4.242 4.340 0.000 0.000 0.242 462 R C 2.535 178.762 176.300 -0.122 0.000 1.142 462 R CA 1.671 57.692 56.100 -0.131 0.000 0.960 462 R CB -0.410 29.820 30.300 -0.117 0.000 0.858 462 R HN 0.383 nan 8.270 nan 0.000 0.439 463 L N 0.583 121.747 121.223 -0.099 0.000 2.056 463 L HA -0.041 4.299 4.340 0.000 0.000 0.207 463 L C 2.270 179.065 176.870 -0.125 0.000 1.078 463 L CA 2.067 56.866 54.840 -0.068 0.000 0.749 463 L CB -0.678 41.389 42.059 0.012 0.000 0.901 463 L HN 0.217 nan 8.230 nan 0.000 0.433 464 A N -0.366 122.368 122.820 -0.143 0.000 1.883 464 A HA -0.117 4.203 4.320 0.000 0.000 0.217 464 A C 2.355 179.752 177.584 -0.311 0.000 1.186 464 A CA 1.775 53.693 52.037 -0.197 0.000 0.624 464 A CB -1.667 17.273 19.000 -0.100 0.000 0.822 464 A HN 0.528 nan 8.150 nan 0.000 0.444 465 G N -0.830 107.832 108.800 -0.230 0.000 2.459 465 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 465 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 465 G C 1.466 176.212 174.900 -0.257 0.000 1.183 465 G CA 1.090 46.043 45.100 -0.245 0.000 0.776 465 G HN 0.630 nan 8.290 nan 0.000 0.552 466 E N 0.245 120.322 120.200 -0.205 0.000 2.070 466 E HA -0.176 4.174 4.350 0.000 0.000 0.197 466 E C 2.354 178.844 176.600 -0.184 0.000 1.004 466 E CA 1.280 57.583 56.400 -0.161 0.000 0.805 466 E CB -0.151 29.485 29.700 -0.107 0.000 0.744 466 E HN 0.557 nan 8.360 nan 0.000 0.451 467 N N -0.705 117.839 118.700 -0.259 0.000 2.409 467 N HA -0.033 4.707 4.740 0.000 0.000 0.179 467 N C 1.643 176.797 175.510 -0.595 0.000 1.032 467 N CA 0.357 53.217 53.050 -0.317 0.000 0.898 467 N CB 0.080 38.402 38.487 -0.276 0.000 0.971 467 N HN 0.115 nan 8.380 nan 0.000 0.441 468 M N -0.040 119.118 119.600 -0.735 0.000 2.374 468 M HA -0.067 4.413 4.480 0.000 0.000 0.264 468 M C 1.380 177.572 176.300 -0.181 0.000 1.067 468 M CA 1.074 55.934 55.300 -0.733 0.000 1.103 468 M CB -0.035 32.304 32.600 -0.433 0.000 1.402 468 M HN 0.205 nan 8.290 nan 0.000 0.444 469 T N -3.275 111.217 114.554 -0.104 0.000 3.188 469 T HA 0.380 4.730 4.350 0.000 0.000 0.250 469 T C 1.111 175.806 174.700 -0.008 0.000 1.077 469 T CA 0.310 62.417 62.100 0.013 0.000 0.967 469 T CB -0.043 68.810 68.868 -0.024 0.000 1.006 469 T HN 0.559 nan 8.240 nan 0.000 0.552 470 G N 0.539 109.314 108.800 -0.042 0.000 2.132 470 G HA2 -0.116 3.844 3.960 0.000 0.000 0.228 470 G HA3 -0.116 3.844 3.960 0.000 0.000 0.228 470 G C 1.003 175.917 174.900 0.022 0.000 1.000 470 G CA -0.046 45.067 45.100 0.022 0.000 0.693 470 G HN 0.909 nan 8.290 nan 0.000 0.515 471 A N 0.071 122.885 122.820 -0.010 0.000 1.883 471 A HA 0.502 4.822 4.320 0.000 0.000 0.217 471 A C 2.476 180.085 177.584 0.041 0.000 1.186 471 A CA 2.751 54.790 52.037 0.004 0.000 0.624 471 A CB -0.593 18.396 19.000 -0.019 0.000 0.822 471 A HN 2.638 nan 8.150 nan 0.000 0.444 472 A N -1.859 121.003 122.820 0.071 0.000 2.971 472 A HA -0.131 4.189 4.320 0.000 0.000 0.280 472 A C 0.125 177.777 177.584 0.113 0.000 1.430 472 A CA 0.994 53.097 52.037 0.109 0.000 0.749 472 A CB -2.213 16.846 19.000 0.099 0.000 1.038 472 A HN 0.475 nan 8.150 nan 0.000 0.510 473 K N -0.012 120.455 120.400 0.112 0.000 2.211 473 K HA 0.501 4.821 4.320 0.000 0.000 0.275 473 K C -2.399 174.317 176.600 0.193 0.000 1.024 473 K CA -1.865 54.502 56.287 0.134 0.000 0.887 473 K CB 1.430 33.987 32.500 0.095 0.000 1.084 473 K HN 0.287 nan 8.250 nan 0.000 0.463 474 P HA -0.006 nan 4.420 nan 0.000 0.302 474 P C -1.108 176.386 177.300 0.322 0.000 1.301 474 P CA -0.197 63.077 63.100 0.290 0.000 0.745 474 P CB 0.293 32.200 31.700 0.345 0.000 1.331 475 Y N -0.907 119.462 120.300 0.115 0.000 2.712 475 Y HA 0.362 4.912 4.550 0.000 0.000 0.328 475 Y C -0.485 175.434 175.900 0.032 0.000 0.995 475 Y CA -0.562 57.569 58.100 0.052 0.000 1.283 475 Y CB -0.073 38.336 38.460 -0.086 0.000 1.092 475 Y HN 0.308 nan 8.280 nan 0.000 0.519 476 W N 3.038 124.209 121.300 -0.215 0.000 3.316 476 W HA 0.147 4.807 4.660 0.000 0.000 0.327 476 W C 0.399 176.747 176.519 -0.285 0.000 1.232 476 W CA 0.085 57.313 57.345 -0.195 0.000 1.805 476 W CB -0.055 29.363 29.460 -0.068 0.000 1.090 476 W HN 0.594 nan 8.180 nan 0.000 0.654 477 H N 0.353 119.112 119.070 -0.518 0.000 2.482 477 H HA 0.328 4.884 4.556 0.000 0.000 0.344 477 H C -0.201 174.899 175.328 -0.381 0.000 1.151 477 H CA 0.116 55.933 56.048 -0.384 0.000 1.300 477 H CB 0.947 30.524 29.762 -0.308 0.000 1.494 477 H HN -0.072 nan 8.280 nan 0.000 0.542 478 Q N 2.454 121.667 119.800 -0.980 0.000 2.333 478 Q HA 0.276 4.616 4.340 0.000 0.000 0.268 478 Q C -0.837 174.785 176.000 -0.631 0.000 1.007 478 Q CA -0.896 54.558 55.803 -0.582 0.000 0.810 478 Q CB 2.116 30.694 28.738 -0.267 0.000 1.264 478 Q HN 0.662 nan 8.270 nan 0.000 0.452 479 S N 3.019 118.650 115.700 -0.115 0.000 2.687 479 S HA 0.768 5.238 4.470 0.000 0.000 0.283 479 S C -0.468 174.328 174.600 0.327 0.000 1.170 479 S CA -0.617 57.719 58.200 0.226 0.000 1.008 479 S CB 0.703 64.120 63.200 0.361 0.000 1.026 479 S HN 0.616 nan 8.310 nan 0.000 0.541 480 M N 2.729 122.621 119.600 0.486 0.000 2.386 480 M HA 0.665 5.145 4.480 0.000 0.000 0.293 480 M C -1.706 174.786 176.300 0.319 0.000 1.120 480 M CA -0.724 54.826 55.300 0.417 0.000 0.909 480 M CB 1.677 34.433 32.600 0.260 0.000 1.661 480 M HN 0.559 nan 8.290 nan 0.000 0.452 481 F N 3.857 123.710 119.950 -0.162 0.000 2.450 481 F HA 0.882 5.409 4.527 0.000 0.000 0.332 481 F C -1.310 174.468 175.800 -0.036 0.000 1.093 481 F CA -0.057 57.666 58.000 -0.463 0.000 1.003 481 F CB 1.126 39.598 39.000 -0.880 0.000 1.151 481 F HN 0.905 nan 8.300 nan 0.000 0.474 482 W N 4.142 125.027 121.300 -0.691 0.000 2.975 482 W HA 0.764 5.425 4.660 0.000 0.000 0.342 482 W C -1.924 174.263 176.519 -0.554 0.000 1.168 482 W CA -1.244 55.883 57.345 -0.363 0.000 1.141 482 W CB 1.290 30.666 29.460 -0.141 0.000 1.445 482 W HN 0.603 nan 8.180 nan 0.000 0.560 483 S N 1.582 117.220 115.700 -0.103 0.000 2.566 483 S HA 0.371 4.841 4.470 0.000 0.000 0.273 483 S C -2.147 172.676 174.600 0.372 0.000 1.157 483 S CA -0.613 57.554 58.200 -0.054 0.000 0.938 483 S CB 1.039 64.236 63.200 -0.006 0.000 1.087 483 S HN 0.465 nan 8.310 nan 0.000 0.474 484 D N 3.532 124.132 120.400 0.332 0.000 2.425 484 D HA 0.342 4.982 4.640 0.000 0.000 0.240 484 D C -0.513 176.035 176.300 0.412 0.000 1.080 484 D CA -0.212 54.044 54.000 0.425 0.000 0.836 484 D CB 1.508 42.594 40.800 0.477 0.000 1.125 484 D HN 0.497 nan 8.370 nan 0.000 0.525 485 L N 2.660 124.128 121.223 0.408 0.000 2.449 485 L HA 0.465 4.805 4.340 0.000 0.000 0.255 485 L C 1.158 178.197 176.870 0.282 0.000 1.167 485 L CA -0.282 54.776 54.840 0.364 0.000 1.090 485 L CB -0.197 42.091 42.059 0.383 0.000 1.385 485 L HN 0.572 nan 8.230 nan 0.000 0.411 486 G N 3.041 112.019 108.800 0.296 0.000 2.796 486 G HA2 -0.193 3.767 3.960 0.000 0.000 0.571 486 G HA3 -0.193 3.767 3.960 0.000 0.000 0.571 486 G C -2.438 172.337 174.900 -0.209 0.000 1.370 486 G CA -0.770 44.290 45.100 -0.067 0.000 0.856 486 G HN 0.381 nan 8.290 nan 0.000 0.538 487 P HA 0.161 nan 4.420 nan 0.000 0.237 487 P C 0.729 177.826 177.300 -0.338 0.000 1.178 487 P CA 1.179 63.727 63.100 -0.921 0.000 0.766 487 P CB 0.243 31.143 31.700 -1.333 0.000 0.876 488 D N -1.403 118.887 120.400 -0.183 0.000 2.389 488 D HA 0.080 4.720 4.640 0.000 0.000 0.206 488 D C -0.029 176.277 176.300 0.010 0.000 1.055 488 D CA 0.520 54.479 54.000 -0.068 0.000 0.856 488 D CB 0.608 41.386 40.800 -0.036 0.000 0.957 488 D HN -0.054 nan 8.370 nan 0.000 0.509 489 V N 0.205 120.165 119.914 0.078 0.000 2.483 489 V HA 0.779 4.899 4.120 0.000 0.000 0.297 489 V C 0.332 176.504 176.094 0.130 0.000 1.027 489 V CA -0.904 61.461 62.300 0.109 0.000 0.855 489 V CB 1.883 33.872 31.823 0.276 0.000 0.995 489 V HN 0.019 nan 8.190 nan 0.000 0.424 490 G N 2.967 111.764 108.800 -0.006 0.000 2.638 490 G HA2 0.736 4.696 3.960 0.000 0.000 0.302 490 G HA3 0.736 4.696 3.960 0.000 0.000 0.302 490 G C -1.945 172.897 174.900 -0.096 0.000 1.365 490 G CA -0.456 44.737 45.100 0.154 0.000 0.987 490 G HN 0.430 nan 8.290 nan 0.000 0.495 491 Y N -0.250 120.266 120.300 0.359 0.000 2.598 491 Y HA 0.646 5.196 4.550 0.000 0.000 0.340 491 Y C 0.369 176.408 175.900 0.232 0.000 1.038 491 Y CA -0.855 57.415 58.100 0.284 0.000 1.100 491 Y CB 2.824 41.434 38.460 0.250 0.000 1.281 491 Y HN 0.318 nan 8.280 nan 0.000 0.488 492 E N 1.155 121.564 120.200 0.348 0.000 3.428 492 E HA 0.320 4.670 4.350 0.000 0.000 0.286 492 E C -1.262 175.462 176.600 0.206 0.000 1.204 492 E CA -0.348 56.200 56.400 0.245 0.000 1.015 492 E CB 1.088 30.870 29.700 0.136 0.000 1.370 492 E HN 0.682 nan 8.360 nan 0.000 0.391 493 A N 2.248 125.192 122.820 0.207 0.000 2.440 493 A HA 0.522 4.843 4.320 0.000 0.000 0.251 493 A C 0.123 177.805 177.584 0.164 0.000 1.089 493 A CA 0.023 52.144 52.037 0.139 0.000 0.779 493 A CB 0.544 19.584 19.000 0.067 0.000 1.022 493 A HN 0.457 nan 8.150 nan 0.000 0.492 494 I N 1.128 121.765 120.570 0.112 0.000 2.787 494 I HA 0.558 4.728 4.170 0.000 0.000 0.294 494 I C 0.426 176.578 176.117 0.058 0.000 1.365 494 I CA 1.204 62.580 61.300 0.128 0.000 1.029 494 I CB 1.453 39.528 38.000 0.126 0.000 1.313 494 I HN 1.603 nan 8.210 nan 0.000 0.431 495 G N 5.868 114.699 108.800 0.051 0.000 2.553 495 G HA2 -0.230 3.730 3.960 0.000 0.000 0.242 495 G HA3 -0.230 3.730 3.960 0.000 0.000 0.242 495 G C -1.144 173.731 174.900 -0.043 0.000 1.277 495 G CA -0.069 45.033 45.100 0.004 0.000 0.910 495 G HN 0.720 nan 8.290 nan 0.000 0.576 496 L N 1.070 122.258 121.223 -0.058 0.000 2.268 496 L HA 0.609 4.949 4.340 0.000 0.000 0.289 496 L C 0.439 177.219 176.870 -0.149 0.000 1.064 496 L CA -0.318 54.468 54.840 -0.091 0.000 0.824 496 L CB 1.005 43.028 42.059 -0.060 0.000 1.202 496 L HN 1.111 nan 8.230 nan 0.000 0.433 497 V N 1.467 121.240 119.914 -0.235 0.000 2.483 497 V HA 0.753 4.873 4.120 0.000 0.000 0.297 497 V C -0.833 175.059 176.094 -0.337 0.000 1.027 497 V CA -0.652 61.347 62.300 -0.503 0.000 0.855 497 V CB 1.656 33.094 31.823 -0.641 0.000 0.995 497 V HN 0.683 nan 8.190 nan 0.000 0.424 498 D N 2.627 122.901 120.400 -0.210 0.000 2.769 498 D HA 0.224 4.864 4.640 0.000 0.000 0.219 498 D C 0.923 177.364 176.300 0.235 0.000 1.245 498 D CA 0.312 54.313 54.000 0.001 0.000 0.801 498 D CB 2.845 43.638 40.800 -0.012 0.000 1.598 498 D HN 0.618 nan 8.370 nan 0.000 0.485 499 S N 1.007 116.804 115.700 0.162 0.000 2.419 499 S HA -0.202 4.268 4.470 0.000 0.000 0.233 499 S C 1.873 176.506 174.600 0.056 0.000 1.016 499 S CA 1.661 59.927 58.200 0.110 0.000 0.974 499 S CB -0.357 62.844 63.200 0.002 0.000 0.786 499 S HN 0.488 nan 8.310 nan 0.000 0.492 500 S N 2.379 118.109 115.700 0.049 0.000 2.382 500 S HA 0.028 4.498 4.470 0.000 0.000 0.228 500 S C 0.836 175.461 174.600 0.042 0.000 1.027 500 S CA 0.267 58.486 58.200 0.031 0.000 0.991 500 S CB -1.075 62.138 63.200 0.021 0.000 0.823 500 S HN 0.530 nan 8.310 nan 0.000 0.469 501 L N 2.735 124.006 121.223 0.080 0.000 2.456 501 L HA 0.289 4.629 4.340 0.000 0.000 0.272 501 L C -2.315 174.580 176.870 0.041 0.000 1.189 501 L CA -1.959 52.932 54.840 0.084 0.000 0.846 501 L CB -0.373 41.779 42.059 0.154 0.000 1.111 501 L HN 0.051 nan 8.230 nan 0.000 0.475 502 P HA 0.034 nan 4.420 nan 0.000 0.266 502 P C -0.778 176.474 177.300 -0.079 0.000 1.193 502 P CA 0.152 63.239 63.100 -0.022 0.000 0.770 502 P CB 0.537 32.231 31.700 -0.010 0.000 0.836 503 T N 1.902 116.392 114.554 -0.107 0.000 2.848 503 T HA 0.458 4.808 4.350 0.000 0.000 0.285 503 T C -0.830 173.819 174.700 -0.084 0.000 0.995 503 T CA -0.379 61.597 62.100 -0.206 0.000 0.970 503 T CB 1.002 69.698 68.868 -0.285 0.000 0.976 503 T HN -0.020 nan 8.240 nan 0.000 0.441 504 V N 2.584 122.453 119.914 -0.075 0.000 2.483 504 V HA 0.801 4.921 4.120 0.000 0.000 0.297 504 V C 0.425 176.517 176.094 -0.004 0.000 1.027 504 V CA -0.568 61.732 62.300 0.000 0.000 0.855 504 V CB 1.877 33.708 31.823 0.013 0.000 0.995 504 V HN 1.029 nan 8.190 nan 0.000 0.424 505 G N 3.207 111.993 108.800 -0.023 0.000 2.453 505 G HA2 0.735 4.695 3.960 0.000 0.000 0.323 505 G HA3 0.735 4.695 3.960 0.000 0.000 0.323 505 G C -1.388 173.269 174.900 -0.405 0.000 1.198 505 G CA -0.628 44.322 45.100 -0.250 0.000 0.959 505 G HN 0.605 nan 8.290 nan 0.000 0.482 506 V N 0.498 119.906 119.914 -0.843 0.000 2.686 506 V HA 0.643 4.763 4.120 0.000 0.000 0.306 506 V C -1.277 174.311 176.094 -0.844 0.000 1.065 506 V CA -0.705 61.247 62.300 -0.580 0.000 0.894 506 V CB 1.288 32.962 31.823 -0.249 0.000 1.004 506 V HN 0.626 nan 8.190 nan 0.000 0.424 507 F N 2.194 122.062 119.950 -0.137 0.000 2.569 507 F HA 0.930 5.457 4.527 0.000 0.000 0.312 507 F C 0.335 176.177 175.800 0.070 0.000 1.109 507 F CA -0.416 57.544 58.000 -0.066 0.000 0.919 507 F CB 2.245 41.140 39.000 -0.176 0.000 1.211 507 F HN 0.723 nan 8.300 nan 0.000 0.446 508 A N 1.991 125.025 122.820 0.355 0.000 2.548 508 A HA 0.753 5.073 4.320 0.000 0.000 0.282 508 A C -1.083 176.659 177.584 0.263 0.000 1.288 508 A CA -1.067 51.167 52.037 0.328 0.000 0.748 508 A CB 1.241 20.345 19.000 0.173 0.000 1.339 508 A HN 0.663 nan 8.150 nan 0.000 0.475 509 K N -0.073 120.425 120.400 0.162 0.000 2.202 509 K HA 0.517 4.837 4.320 0.000 0.000 0.264 509 K C -0.276 176.357 176.600 0.054 0.000 1.010 509 K CA 0.274 56.610 56.287 0.082 0.000 0.940 509 K CB 1.113 33.646 32.500 0.055 0.000 0.983 509 K HN 0.730 nan 8.250 nan 0.000 0.475 510 A N 2.193 125.019 122.820 0.009 0.000 2.256 510 A HA 0.221 4.541 4.320 0.000 0.000 0.317 510 A C 0.069 177.646 177.584 -0.012 0.000 1.318 510 A CA -0.504 51.519 52.037 -0.024 0.000 0.894 510 A CB 0.922 19.866 19.000 -0.094 0.000 1.165 510 A HN 0.699 nan 8.150 nan 0.000 0.525 511 T N 1.228 115.785 114.554 0.006 0.000 2.771 511 T HA 0.417 4.767 4.350 0.000 0.000 0.290 511 T C 1.343 176.044 174.700 0.003 0.000 1.005 511 T CA 0.350 62.456 62.100 0.011 0.000 0.944 511 T CB 0.548 69.432 68.868 0.027 0.000 1.147 511 T HN 1.166 nan 8.240 nan 0.000 0.534 512 A N 0.561 123.383 122.820 0.003 0.000 2.250 512 A HA 0.152 4.472 4.320 0.000 0.000 0.208 512 A C 1.576 179.162 177.584 0.003 0.000 1.254 512 A CA 0.479 52.514 52.037 -0.003 0.000 0.858 512 A CB -0.574 18.422 19.000 -0.006 0.000 0.820 512 A HN 0.745 nan 8.150 nan 0.000 0.484 513 Q N -0.307 119.506 119.800 0.021 0.000 2.246 513 Q HA 0.104 4.444 4.340 0.000 0.000 0.222 513 Q C -0.651 175.405 176.000 0.092 0.000 0.851 513 Q CA 0.259 56.087 55.803 0.042 0.000 0.945 513 Q CB 0.670 29.439 28.738 0.052 0.000 1.122 513 Q HN 0.425 nan 8.270 nan 0.000 0.508 514 D N 1.838 122.276 120.400 0.065 0.000 3.179 514 D HA 0.156 4.796 4.640 0.000 0.000 0.267 514 D C -0.668 175.672 176.300 0.067 0.000 1.348 514 D CA -0.106 53.939 54.000 0.076 0.000 0.897 514 D CB -0.207 40.581 40.800 -0.021 0.000 1.062 514 D HN 0.189 nan 8.370 nan 0.000 0.494 515 N N -1.698 117.094 118.700 0.153 0.000 2.710 515 N HA 0.104 4.844 4.740 0.000 0.000 0.257 515 N C -2.686 172.850 175.510 0.043 0.000 1.140 515 N CA -1.170 51.943 53.050 0.105 0.000 0.953 515 N CB 1.812 40.285 38.487 -0.023 0.000 1.664 515 N HN -0.326 nan 8.380 nan 0.000 0.497 516 P HA -0.317 nan 4.420 nan 0.000 0.226 516 P C 1.244 178.640 177.300 0.160 0.000 1.154 516 P CA 2.366 65.510 63.100 0.073 0.000 0.901 516 P CB 0.299 32.240 31.700 0.401 0.000 0.788 517 K N -0.865 119.567 120.400 0.055 0.000 2.057 517 K HA -0.080 4.240 4.320 0.000 0.000 0.207 517 K C 2.013 178.609 176.600 -0.006 0.000 1.049 517 K CA 1.783 58.086 56.287 0.027 0.000 0.931 517 K CB -0.370 32.017 32.500 -0.190 0.000 0.714 517 K HN -0.005 nan 8.250 nan 0.000 0.440 518 S N 0.170 115.833 115.700 -0.063 0.000 2.436 518 S HA 0.053 4.523 4.470 0.000 0.000 0.228 518 S C 1.844 176.378 174.600 -0.109 0.000 1.014 518 S CA 0.718 58.880 58.200 -0.064 0.000 0.950 518 S CB 0.087 63.266 63.200 -0.036 0.000 0.784 518 S HN 0.518 nan 8.310 nan 0.000 0.504 519 A N 1.253 123.929 122.820 -0.241 0.000 1.897 519 A HA -0.061 4.259 4.320 0.000 0.000 0.215 519 A C 2.260 179.690 177.584 -0.257 0.000 1.181 519 A CA 1.852 53.676 52.037 -0.356 0.000 0.620 519 A CB -1.257 17.183 19.000 -0.934 0.000 0.821 519 A HN 0.439 nan 8.150 nan 0.000 0.443 520 T N -0.065 114.363 114.554 -0.209 0.000 2.684 520 T HA -0.172 4.178 4.350 0.000 0.000 0.267 520 T C 1.789 176.446 174.700 -0.072 0.000 1.036 520 T CA 1.807 63.834 62.100 -0.122 0.000 1.148 520 T CB -0.259 68.601 68.868 -0.013 0.000 0.863 520 T HN 0.645 nan 8.240 nan 0.000 0.436 521 E N 0.713 120.885 120.200 -0.046 0.000 2.058 521 E HA -0.179 4.171 4.350 0.000 0.000 0.194 521 E C 2.558 179.130 176.600 -0.047 0.000 0.997 521 E CA 1.241 57.621 56.400 -0.034 0.000 0.801 521 E CB -0.065 29.619 29.700 -0.026 0.000 0.746 521 E HN 0.548 nan 8.360 nan 0.000 0.450 522 Q N -0.341 119.422 119.800 -0.062 0.000 2.046 522 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 522 Q C 2.331 178.293 176.000 -0.064 0.000 0.975 522 Q CA 1.684 57.453 55.803 -0.056 0.000 0.836 522 Q CB -0.010 28.696 28.738 -0.053 0.000 0.896 522 Q HN 0.242 nan 8.270 nan 0.000 0.428 523 S N -1.547 114.099 115.700 -0.091 0.000 2.528 523 S HA 0.167 4.637 4.470 0.000 0.000 0.219 523 S C 1.518 176.067 174.600 -0.085 0.000 0.985 523 S CA 0.632 58.776 58.200 -0.094 0.000 0.914 523 S CB 0.600 63.723 63.200 -0.128 0.000 0.776 523 S HN 0.565 nan 8.310 nan 0.000 0.526 524 G N 0.597 109.350 108.800 -0.078 0.000 2.417 524 G HA2 -0.286 3.674 3.960 0.000 0.000 0.233 524 G HA3 -0.286 3.674 3.960 0.000 0.000 0.233 524 G C 0.352 175.204 174.900 -0.078 0.000 1.103 524 G CA 0.462 45.522 45.100 -0.066 0.000 0.647 524 G HN 1.015 nan 8.290 nan 0.000 0.512 525 T N 0.053 114.543 114.554 -0.107 0.000 2.934 525 T HA 0.602 4.952 4.350 0.000 0.000 0.283 525 T C 1.624 176.220 174.700 -0.173 0.000 1.005 525 T CA 0.637 62.663 62.100 -0.123 0.000 1.041 525 T CB 1.343 70.135 68.868 -0.126 0.000 1.042 525 T HN 0.990 nan 8.240 nan 0.000 0.505 526 G N 3.261 111.960 108.800 -0.168 0.000 2.411 526 G HA2 0.132 4.092 3.960 0.000 0.000 0.213 526 G HA3 0.132 4.092 3.960 0.000 0.000 0.213 526 G C 0.668 175.387 174.900 -0.302 0.000 1.166 526 G CA -0.072 44.863 45.100 -0.276 0.000 0.802 526 G HN 0.643 nan 8.290 nan 0.000 0.533 527 I N 0.725 121.166 120.570 -0.215 0.000 2.880 527 I HA 0.069 4.239 4.170 0.000 0.000 0.296 527 I C 1.433 177.128 176.117 -0.704 0.000 1.220 527 I CA 0.465 61.572 61.300 -0.321 0.000 1.435 527 I CB 0.979 38.875 38.000 -0.173 0.000 1.339 527 I HN 0.146 nan 8.210 nan 0.000 0.583 528 R N 2.576 122.130 120.500 -1.576 0.000 2.250 528 R HA -0.014 4.326 4.340 0.000 0.000 0.194 528 R C 2.182 177.974 176.300 -0.847 0.000 0.927 528 R CA 0.846 56.142 56.100 -1.340 0.000 1.052 528 R CB 0.175 29.402 30.300 -1.789 0.000 1.055 528 R HN 0.827 nan 8.270 nan 0.000 0.537 529 S N 1.034 116.222 115.700 -0.854 0.000 2.400 529 S HA -0.226 4.244 4.470 0.000 0.000 0.232 529 S C 1.597 176.154 174.600 -0.072 0.000 1.025 529 S CA 1.581 59.685 58.200 -0.160 0.000 0.993 529 S CB -0.258 63.087 63.200 0.242 0.000 0.808 529 S HN 0.601 nan 8.310 nan 0.000 0.478 530 E N 1.655 121.777 120.200 -0.131 0.000 2.140 530 E HA -0.036 4.314 4.350 0.000 0.000 0.191 530 E C 2.215 178.760 176.600 -0.093 0.000 0.973 530 E CA 0.976 57.334 56.400 -0.070 0.000 0.829 530 E CB -0.570 29.099 29.700 -0.052 0.000 0.781 530 E HN 0.686 nan 8.360 nan 0.000 0.466 531 S N 1.513 117.119 115.700 -0.158 0.000 2.368 531 S HA -0.143 4.327 4.470 0.000 0.000 0.225 531 S C 1.817 176.365 174.600 -0.086 0.000 1.030 531 S CA 0.955 59.073 58.200 -0.137 0.000 0.999 531 S CB -0.207 62.873 63.200 -0.200 0.000 0.844 531 S HN 0.144 nan 8.310 nan 0.000 0.459 532 E N 2.011 122.164 120.200 -0.079 0.000 2.482 532 E HA 0.066 4.416 4.350 0.000 0.000 0.196 532 E C 1.292 177.889 176.600 -0.006 0.000 1.047 532 E CA 0.893 57.276 56.400 -0.027 0.000 0.869 532 E CB -0.802 28.896 29.700 -0.004 0.000 0.836 532 E HN 0.913 nan 8.360 nan 0.000 0.520 533 T N 0.046 114.595 114.554 -0.008 0.000 0.541 533 T HA -0.292 4.058 4.350 0.000 0.000 0.774 533 T C 0.708 175.448 174.700 0.067 0.000 0.992 533 T CA 1.478 63.588 62.100 0.016 0.000 4.077 533 T CB -0.666 68.205 68.868 0.006 0.000 2.303 533 T HN 0.438 nan 8.240 nan 0.000 0.398 534 E N -0.427 119.822 120.200 0.081 0.000 2.572 534 E HA 0.375 4.725 4.350 0.000 0.000 0.220 534 E C 0.980 177.669 176.600 0.147 0.000 0.945 534 E CA -0.030 56.475 56.400 0.175 0.000 1.070 534 E CB 0.374 30.148 29.700 0.124 0.000 1.090 534 E HN 1.005 nan 8.360 nan 0.000 0.506 535 S N 0.724 116.469 115.700 0.074 0.000 2.608 535 S HA 0.128 4.598 4.470 0.000 0.000 0.261 535 S C 0.121 174.750 174.600 0.047 0.000 1.314 535 S CA -0.618 57.614 58.200 0.052 0.000 0.992 535 S CB 1.096 64.310 63.200 0.023 0.000 0.935 535 S HN 0.296 nan 8.310 nan 0.000 0.564 536 E N 0.105 120.326 120.200 0.035 0.000 2.279 536 E HA 0.501 4.851 4.350 0.000 0.000 0.252 536 E C -0.673 175.938 176.600 0.018 0.000 0.894 536 E CA -0.794 55.624 56.400 0.030 0.000 0.785 536 E CB 1.207 30.930 29.700 0.039 0.000 1.237 536 E HN 0.910 nan 8.360 nan 0.000 0.418 537 A N 3.129 125.956 122.820 0.011 0.000 2.520 537 A HA 0.421 4.741 4.320 0.000 0.000 0.245 537 A C -0.020 177.573 177.584 0.015 0.000 1.072 537 A CA 0.418 52.459 52.037 0.007 0.000 0.761 537 A CB 0.200 19.199 19.000 -0.003 0.000 1.004 537 A HN 0.641 nan 8.150 nan 0.000 0.499 558 D N 0.412 120.509 120.400 -0.505 0.000 2.384 558 D HA -0.115 4.525 4.640 0.000 0.000 0.222 558 D C -0.087 176.111 176.300 -0.170 0.000 0.976 558 D CA 0.589 54.431 54.000 -0.263 0.000 0.915 558 D CB -0.420 40.261 40.800 -0.198 0.000 0.896 558 D HN 0.361 nan 8.370 nan 0.000 0.523 559 Y N 0.689 121.007 120.300 0.031 0.000 2.833 559 Y HA 0.041 4.591 4.550 0.000 0.000 0.391 559 Y C 1.906 177.868 175.900 0.103 0.000 1.389 559 Y CA -0.214 57.933 58.100 0.078 0.000 1.817 559 Y CB -0.300 38.192 38.460 0.052 0.000 1.258 559 Y HN -0.088 nan 8.280 nan 0.000 0.488 560 G N 2.897 111.788 108.800 0.151 0.000 2.921 560 G HA2 0.100 4.060 3.960 0.000 0.000 0.213 560 G HA3 0.100 4.060 3.960 0.000 0.000 0.213 560 G C 0.173 174.844 174.900 -0.381 0.000 1.143 560 G CA -0.275 44.757 45.100 -0.114 0.000 0.764 560 G HN 0.543 nan 8.290 nan 0.000 0.542 561 K N -1.396 119.009 120.400 0.009 0.000 2.480 561 K HA 0.809 5.129 4.320 0.000 0.000 0.258 561 K C -0.556 176.255 176.600 0.352 0.000 0.990 561 K CA -0.636 55.669 56.287 0.031 0.000 0.857 561 K CB 2.183 34.628 32.500 -0.093 0.000 1.384 561 K HN 0.178 nan 8.250 nan 0.000 0.446 562 G N -0.208 108.753 108.800 0.268 0.000 2.349 562 G HA2 0.421 4.381 3.960 0.000 0.000 0.294 562 G HA3 0.421 4.381 3.960 0.000 0.000 0.294 562 G C -2.102 172.717 174.900 -0.135 0.000 1.380 562 G CA -0.425 44.669 45.100 -0.010 0.000 0.811 562 G HN 0.625 nan 8.290 nan 0.000 0.519 563 V N 0.398 120.077 119.914 -0.392 0.000 2.588 563 V HA 0.781 4.901 4.120 0.000 0.000 0.304 563 V C -0.670 175.003 176.094 -0.703 0.000 1.042 563 V CA -0.870 61.148 62.300 -0.470 0.000 0.877 563 V CB 1.266 32.753 31.823 -0.560 0.000 0.996 563 V HN 0.676 nan 8.190 nan 0.000 0.425 564 I N 6.321 126.547 120.570 -0.574 0.000 2.525 564 I HA 0.542 4.712 4.170 0.000 0.000 0.301 564 I C -1.099 174.645 176.117 -0.620 0.000 0.992 564 I CA -0.465 60.541 61.300 -0.489 0.000 1.162 564 I CB 1.841 39.735 38.000 -0.177 0.000 1.332 564 I HN 0.466 nan 8.210 nan 0.000 0.458 565 F N 3.813 123.671 119.950 -0.153 0.000 2.467 565 F HA 0.394 4.921 4.527 0.000 0.000 0.336 565 F C -0.650 175.091 175.800 -0.098 0.000 1.123 565 F CA -0.609 57.341 58.000 -0.084 0.000 0.964 565 F CB 1.024 39.912 39.000 -0.187 0.000 1.136 565 F HN 0.235 nan 8.300 nan 0.000 0.447 566 Y N 4.414 124.767 120.300 0.089 0.000 2.880 566 Y HA 0.373 4.923 4.550 0.000 0.000 0.329 566 Y C 0.143 176.068 175.900 0.040 0.000 1.156 566 Y CA -1.177 56.950 58.100 0.045 0.000 1.348 566 Y CB 0.136 38.607 38.460 0.019 0.000 1.280 566 Y HN 0.408 nan 8.280 nan 0.000 0.516 567 L N 0.841 122.124 121.223 0.101 0.000 2.417 567 L HA 0.675 5.015 4.340 0.000 0.000 0.268 567 L C 0.001 176.901 176.870 0.049 0.000 1.158 567 L CA -0.646 54.226 54.840 0.053 0.000 0.819 567 L CB 1.129 43.184 42.059 -0.007 0.000 1.112 567 L HN 0.452 nan 8.230 nan 0.000 0.458 568 R N 1.550 122.073 120.500 0.039 0.000 2.508 568 R HA 0.227 4.567 4.340 0.000 0.000 0.283 568 R C -1.079 175.234 176.300 0.021 0.000 1.120 568 R CA -0.305 55.813 56.100 0.030 0.000 0.958 568 R CB 1.093 31.416 30.300 0.037 0.000 1.215 568 R HN 0.981 nan 8.270 nan 0.000 0.427 569 D N 2.777 123.185 120.400 0.014 0.000 3.077 569 D HA -0.182 4.458 4.640 0.000 0.000 0.212 569 D C -0.343 175.961 176.300 0.006 0.000 1.125 569 D CA 1.634 55.640 54.000 0.010 0.000 0.970 569 D CB -0.479 40.329 40.800 0.014 0.000 1.110 569 D HN 0.855 nan 8.370 nan 0.000 0.419 570 K N -2.866 117.534 120.400 -0.000 0.000 3.553 570 K HA -0.214 4.106 4.320 0.000 0.000 0.303 570 K C -0.268 176.328 176.600 -0.008 0.000 1.327 570 K CA 1.127 57.407 56.287 -0.013 0.000 0.983 570 K CB -1.267 31.226 32.500 -0.012 0.000 1.275 570 K HN 0.289 nan 8.250 nan 0.000 0.453 571 V N 1.312 121.232 119.914 0.010 0.000 2.644 571 V HA 0.249 4.369 4.120 0.000 0.000 0.295 571 V C 0.830 176.941 176.094 0.028 0.000 1.053 571 V CA -0.873 61.444 62.300 0.028 0.000 0.987 571 V CB 1.769 33.613 31.823 0.035 0.000 1.006 571 V HN -0.004 nan 8.190 nan 0.000 0.472 572 V N 4.861 124.801 119.914 0.044 0.000 2.427 572 V HA 0.158 4.278 4.120 0.000 0.000 0.268 572 V C 0.709 176.858 176.094 0.091 0.000 1.046 572 V CA 0.315 62.657 62.300 0.071 0.000 0.970 572 V CB 1.007 32.886 31.823 0.094 0.000 1.001 572 V HN 0.819 nan 8.190 nan 0.000 0.476 573 V N 1.638 121.611 119.914 0.100 0.000 3.382 573 V HA 0.685 4.805 4.120 0.000 0.000 0.296 573 V C 0.571 176.710 176.094 0.075 0.000 1.529 573 V CA 0.342 62.686 62.300 0.074 0.000 1.048 573 V CB 0.317 32.169 31.823 0.049 0.000 0.878 573 V HN 0.843 nan 8.190 nan 0.000 0.442 574 G N 0.242 109.121 108.800 0.131 0.000 2.759 574 G HA2 0.769 4.729 3.960 0.000 0.000 0.297 574 G HA3 0.769 4.729 3.960 0.000 0.000 0.297 574 G C -1.702 173.316 174.900 0.197 0.000 1.434 574 G CA -0.539 44.623 45.100 0.103 0.000 0.980 574 G HN 0.140 nan 8.290 nan 0.000 0.531 575 I N 0.853 121.488 120.570 0.108 0.000 2.722 575 I HA 0.530 4.700 4.170 0.000 0.000 0.295 575 I C -0.844 175.318 176.117 0.074 0.000 1.161 575 I CA -1.120 60.231 61.300 0.085 0.000 1.032 575 I CB 2.784 40.832 38.000 0.079 0.000 1.244 575 I HN 0.268 nan 8.210 nan 0.000 0.421 576 V N 6.406 126.372 119.914 0.086 0.000 2.638 576 V HA 0.491 4.611 4.120 0.000 0.000 0.306 576 V C -0.575 175.577 176.094 0.096 0.000 1.052 576 V CA -0.533 61.852 62.300 0.141 0.000 0.885 576 V CB 2.379 34.360 31.823 0.264 0.000 0.999 576 V HN 0.425 nan 8.190 nan 0.000 0.424 577 L N 3.746 125.049 121.223 0.132 0.000 2.313 577 L HA 0.480 4.820 4.340 0.000 0.000 0.283 577 L C -1.233 175.712 176.870 0.124 0.000 1.013 577 L CA -0.270 54.611 54.840 0.068 0.000 0.816 577 L CB 1.692 43.732 42.059 -0.031 0.000 1.236 577 L HN 0.684 nan 8.230 nan 0.000 0.419 578 W N 5.302 126.530 121.300 -0.120 0.000 2.298 578 W HA 0.326 4.986 4.660 0.000 0.000 0.327 578 W C 0.596 176.980 176.519 -0.226 0.000 0.988 578 W CA -0.914 56.343 57.345 -0.147 0.000 1.448 578 W CB 0.257 29.703 29.460 -0.024 0.000 1.243 578 W HN 0.662 nan 8.180 nan 0.000 0.388 579 N N 2.361 120.771 118.700 -0.483 0.000 2.725 579 N HA -0.210 4.530 4.740 0.000 0.000 0.249 579 N C -1.021 174.128 175.510 -0.602 0.000 1.103 579 N CA 0.334 53.065 53.050 -0.532 0.000 0.707 579 N CB -1.019 37.200 38.487 -0.447 0.000 1.043 579 N HN 0.077 nan 8.380 nan 0.000 0.553 580 V N 1.392 120.818 119.914 -0.812 0.000 2.409 580 V HA 0.620 4.740 4.120 0.000 0.000 0.291 580 V C -0.141 175.488 176.094 -0.776 0.000 1.020 580 V CA -0.326 61.648 62.300 -0.542 0.000 0.848 580 V CB 1.099 32.807 31.823 -0.191 0.000 0.990 580 V HN 0.126 nan 8.190 nan 0.000 0.430 581 F N 2.257 122.186 119.950 -0.035 0.000 2.782 581 F HA 0.543 5.070 4.527 0.000 0.000 0.366 581 F C 1.236 176.990 175.800 -0.077 0.000 1.171 581 F CA -0.881 57.084 58.000 -0.057 0.000 1.064 581 F CB 0.909 39.872 39.000 -0.062 0.000 1.449 581 F HN 0.435 nan 8.300 nan 0.000 0.520 582 N N -0.589 118.198 118.700 0.146 0.000 2.889 582 N HA -0.211 4.529 4.740 0.000 0.000 0.234 582 N C -0.287 175.197 175.510 -0.043 0.000 0.915 582 N CA 1.123 54.190 53.050 0.029 0.000 1.025 582 N CB -0.781 37.720 38.487 0.024 0.000 1.073 582 N HN 0.380 nan 8.380 nan 0.000 0.613 583 R N 0.177 120.616 120.500 -0.101 0.000 2.664 583 R HA 0.341 4.681 4.340 0.000 0.000 0.281 583 R C 0.921 177.062 176.300 -0.265 0.000 1.383 583 R CA -0.255 55.701 56.100 -0.240 0.000 1.563 583 R CB 0.543 30.595 30.300 -0.414 0.000 1.131 583 R HN 0.251 nan 8.270 nan 0.000 0.599 584 M N 1.291 120.810 119.600 -0.134 0.000 2.279 584 M HA 0.278 4.758 4.480 0.000 0.000 0.278 584 M C -1.488 174.792 176.300 -0.034 0.000 1.142 584 M CA 0.298 55.559 55.300 -0.066 0.000 1.119 584 M CB 0.455 33.057 32.600 0.003 0.000 1.741 584 M HN -0.028 nan 8.290 nan 0.000 0.601 585 P HA 0.046 nan 4.420 nan 0.000 0.231 585 P C 0.894 178.186 177.300 -0.013 0.000 1.158 585 P CA 1.341 64.435 63.100 -0.011 0.000 0.763 585 P CB -0.114 31.578 31.700 -0.013 0.000 0.805 586 I N -1.477 119.058 120.570 -0.058 0.000 2.810 586 I HA 0.037 4.207 4.170 0.000 0.000 0.262 586 I C 2.268 178.426 176.117 0.069 0.000 1.131 586 I CA 0.600 61.884 61.300 -0.027 0.000 1.453 586 I CB -0.914 37.019 38.000 -0.111 0.000 1.161 586 I HN -0.184 nan 8.210 nan 0.000 0.444 587 A N 1.369 124.211 122.820 0.036 0.000 2.032 587 A HA -0.211 4.109 4.320 0.000 0.000 0.221 587 A C 2.372 180.071 177.584 0.191 0.000 1.165 587 A CA 1.666 53.860 52.037 0.262 0.000 0.645 587 A CB -0.599 18.535 19.000 0.223 0.000 0.807 587 A HN 0.331 nan 8.150 nan 0.000 0.453 588 R N -0.644 119.920 120.500 0.107 0.000 2.062 588 R HA -0.068 4.272 4.340 0.000 0.000 0.229 588 R C 2.348 178.705 176.300 0.095 0.000 1.128 588 R CA 1.374 57.522 56.100 0.081 0.000 0.960 588 R CB -0.303 30.023 30.300 0.043 0.000 0.855 588 R HN 0.563 nan 8.270 nan 0.000 0.432 589 K N 1.064 121.520 120.400 0.094 0.000 2.127 589 K HA -0.217 4.103 4.320 0.000 0.000 0.208 589 K C 1.798 178.467 176.600 0.115 0.000 1.047 589 K CA 1.642 57.984 56.287 0.092 0.000 0.927 589 K CB -0.106 32.443 32.500 0.082 0.000 0.716 589 K HN 0.149 nan 8.250 nan 0.000 0.450 590 I N 0.338 121.007 120.570 0.164 0.000 2.188 590 I HA -0.225 3.945 4.170 0.000 0.000 0.237 590 I C 2.303 178.513 176.117 0.155 0.000 1.073 590 I CA 0.890 62.303 61.300 0.188 0.000 1.359 590 I CB -0.267 37.905 38.000 0.287 0.000 1.083 590 I HN 0.051 nan 8.210 nan 0.000 0.412 591 I N 0.830 121.490 120.570 0.151 0.000 2.264 591 I HA -0.297 3.873 4.170 0.000 0.000 0.248 591 I C 2.550 178.715 176.117 0.080 0.000 1.111 591 I CA 1.383 62.751 61.300 0.112 0.000 1.382 591 I CB -0.333 37.728 38.000 0.101 0.000 1.060 591 I HN 0.170 nan 8.210 nan 0.000 0.418 592 K N 1.179 121.625 120.400 0.078 0.000 2.057 592 K HA -0.177 4.143 4.320 0.000 0.000 0.206 592 K C 1.518 178.168 176.600 0.083 0.000 1.050 592 K CA 1.650 57.981 56.287 0.074 0.000 0.935 592 K CB -0.158 32.393 32.500 0.084 0.000 0.715 592 K HN 0.182 nan 8.250 nan 0.000 0.439 593 D N -0.868 119.582 120.400 0.083 0.000 2.144 593 D HA 0.023 4.663 4.640 0.000 0.000 0.200 593 D C 0.773 177.112 176.300 0.066 0.000 0.978 593 D CA 1.630 55.674 54.000 0.073 0.000 0.833 593 D CB -0.046 40.792 40.800 0.063 0.000 0.961 593 D HN 0.422 nan 8.370 nan 0.000 0.470 594 G N 0.586 109.429 108.800 0.071 0.000 2.171 594 G HA2 -0.260 3.700 3.960 0.000 0.000 0.238 594 G HA3 -0.260 3.700 3.960 0.000 0.000 0.238 594 G C -0.093 174.846 174.900 0.066 0.000 1.039 594 G CA -0.172 44.967 45.100 0.064 0.000 0.759 594 G HN 0.149 nan 8.290 nan 0.000 0.501 595 E N 0.102 120.351 120.200 0.082 0.000 2.437 595 E HA 0.167 4.517 4.350 0.000 0.000 0.263 595 E C 0.704 177.372 176.600 0.113 0.000 1.030 595 E CA 0.518 56.956 56.400 0.064 0.000 0.934 595 E CB 0.487 30.209 29.700 0.037 0.000 0.943 595 E HN 0.622 nan 8.360 nan 0.000 0.444 596 Q N 1.708 121.543 119.800 0.057 0.000 2.337 596 Q HA 0.283 4.623 4.340 0.000 0.000 0.266 596 Q C -1.005 175.023 176.000 0.046 0.000 1.023 596 Q CA -0.764 55.098 55.803 0.098 0.000 0.829 596 Q CB 1.376 30.137 28.738 0.037 0.000 1.306 596 Q HN 0.375 nan 8.270 nan 0.000 0.449 597 H N 1.121 120.136 119.070 -0.091 0.000 2.519 597 H HA 0.116 4.673 4.556 0.000 0.000 0.316 597 H C 0.201 175.475 175.328 -0.089 0.000 1.065 597 H CA -0.242 55.740 56.048 -0.110 0.000 1.264 597 H CB 1.140 30.787 29.762 -0.192 0.000 1.413 597 H HN 0.655 nan 8.280 nan 0.000 0.465 598 E N 1.531 121.726 120.200 -0.008 0.000 2.152 598 E HA -0.075 4.276 4.350 0.000 0.000 0.192 598 E C -0.034 176.562 176.600 -0.007 0.000 0.983 598 E CA 0.912 57.305 56.400 -0.013 0.000 0.818 598 E CB 0.501 30.184 29.700 -0.028 0.000 0.758 598 E HN 0.503 nan 8.360 nan 0.000 0.467 599 D N -0.790 119.610 120.400 0.002 0.000 2.879 599 D HA 0.192 4.832 4.640 0.000 0.000 0.236 599 D C -0.329 175.975 176.300 0.006 0.000 1.171 599 D CA -0.345 53.652 54.000 -0.006 0.000 0.868 599 D CB 2.005 42.801 40.800 -0.008 0.000 1.598 599 D HN -0.038 nan 8.370 nan 0.000 0.497 600 L N 2.870 124.053 121.223 -0.068 0.000 2.640 600 L HA 0.127 4.467 4.340 0.000 0.000 0.230 600 L C 1.191 177.996 176.870 -0.109 0.000 1.123 600 L CA 0.104 54.835 54.840 -0.182 0.000 0.900 600 L CB 0.189 42.036 42.059 -0.354 0.000 1.146 600 L HN 0.189 nan 8.230 nan 0.000 0.484 601 N N -0.213 118.462 118.700 -0.041 0.000 2.424 601 N HA -0.049 4.691 4.740 0.000 0.000 0.178 601 N C 1.022 176.544 175.510 0.019 0.000 1.060 601 N CA 0.630 53.675 53.050 -0.009 0.000 0.901 601 N CB 0.318 38.805 38.487 0.001 0.000 0.979 601 N HN 0.170 nan 8.380 nan 0.000 0.451 602 E N -0.175 120.039 120.200 0.024 0.000 2.444 602 E HA 0.155 4.505 4.350 0.000 0.000 0.191 602 E C 0.526 177.167 176.600 0.068 0.000 1.041 602 E CA 0.084 56.510 56.400 0.044 0.000 0.883 602 E CB 0.697 30.413 29.700 0.028 0.000 1.024 602 E HN 0.089 nan 8.360 nan 0.000 0.470 603 V N 0.042 120.001 119.914 0.075 0.000 3.562 603 V HA 0.144 4.264 4.120 0.000 0.000 0.270 603 V C 1.890 178.049 176.094 0.108 0.000 1.418 603 V CA 0.911 63.286 62.300 0.127 0.000 1.033 603 V CB 0.687 32.618 31.823 0.179 0.000 0.820 603 V HN 0.213 nan 8.190 nan 0.000 0.441 604 A N 0.077 122.929 122.820 0.053 0.000 1.969 604 A HA -0.154 4.166 4.320 0.000 0.000 0.218 604 A C 2.148 179.759 177.584 0.046 0.000 1.169 604 A CA 1.595 53.635 52.037 0.004 0.000 0.635 604 A CB -0.281 18.702 19.000 -0.029 0.000 0.810 604 A HN 0.446 nan 8.150 nan 0.000 0.445 605 K N -0.778 119.666 120.400 0.073 0.000 2.097 605 K HA -0.094 4.226 4.320 0.000 0.000 0.206 605 K C 1.489 178.188 176.600 0.166 0.000 1.049 605 K CA 1.180 57.529 56.287 0.104 0.000 0.933 605 K CB -0.306 32.296 32.500 0.169 0.000 0.717 605 K HN 0.353 nan 8.250 nan 0.000 0.442 606 L N -0.465 120.901 121.223 0.239 0.000 2.362 606 L HA -0.115 4.225 4.340 0.000 0.000 0.219 606 L C 1.261 178.291 176.870 0.266 0.000 1.134 606 L CA 1.360 56.358 54.840 0.265 0.000 0.807 606 L CB -0.131 42.123 42.059 0.325 0.000 0.927 606 L HN 0.057 nan 8.230 nan 0.000 0.447 607 F N -1.204 118.745 119.950 -0.001 0.000 2.641 607 F HA 0.223 4.750 4.527 0.000 0.000 0.302 607 F C 1.137 176.887 175.800 -0.082 0.000 1.098 607 F CA -0.837 57.142 58.000 -0.035 0.000 1.318 607 F CB -0.864 38.105 39.000 -0.051 0.000 1.035 607 F HN 0.070 nan 8.300 nan 0.000 0.551 608 N N 1.364 120.093 118.700 0.049 0.000 2.740 608 N HA -0.183 4.557 4.740 0.000 0.000 0.248 608 N C -1.302 173.946 175.510 -0.437 0.000 1.062 608 N CA 0.289 53.286 53.050 -0.089 0.000 0.704 608 N CB -0.937 37.598 38.487 0.080 0.000 0.968 608 N HN -0.003 nan 8.380 nan 0.000 0.547 609 I N 1.374 121.604 120.570 -0.566 0.000 2.410 609 I HA 0.341 4.511 4.170 0.000 0.000 0.286 609 I C 0.494 176.291 176.117 -0.532 0.000 1.009 609 I CA -0.345 60.687 61.300 -0.447 0.000 1.111 609 I CB 1.072 38.974 38.000 -0.164 0.000 1.262 609 I HN 0.208 nan 8.210 nan 0.000 0.443 610 H N 0.000 119.114 119.070 0.074 0.000 2.539 610 H HA 0.000 4.556 4.556 0.000 0.000 0.296 610 H CA 0.000 56.088 56.048 0.066 0.000 1.023 610 H CB 0.000 29.797 29.762 0.059 0.000 1.292 610 H HN 0.000 nan 8.280 nan 0.000 0.496