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 1dde_1_A DATA FIRST_RESID 115 DATA SEQUENCE TLYQLMDGLN TFYQQSLQQP VATSARQYLE KRGLSHEVIA RFAIGFAPPG DATA SEQUENCE WDNVLKRFGG NPENRQSLID AGMLVTNXXX RSYDRFRERV MFPIRDKRGR DATA SEQUENCE VIGFGGRVLG NDTPKYLNSP ETDIFHKGRQ LYGLYEAQQD NAEPNRLLVV DATA SEQUENCE EGYMDVVALA QYGINYAVAS LGTSTTADHI QLLFRATNNV ICCYDGDRAG DATA SEQUENCE RDAAWRALET ALPYMTDGRQ LRFMFLPDGE DPDTLVRKEG KEAFEARMEQ DATA SEQUENCE AMPLSAFLFN SLMPQVDLST PDGRARLSTL ALPLISQVPG ETLRIYLRQE DATA SEQUENCE LGNKLGILDD SQL 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 115 T HA 0.000 nan 4.350 nan 0.000 0.228 115 T C 0.000 174.709 174.700 0.014 0.000 1.109 115 T CA 0.000 62.125 62.100 0.042 0.000 1.349 115 T CB 0.000 68.925 68.868 0.095 0.000 0.612 116 L N 0.102 121.301 121.223 -0.040 0.000 2.109 116 L HA 0.271 4.606 4.340 -0.008 0.000 0.207 116 L C 2.252 179.049 176.870 -0.121 0.000 1.086 116 L CA 1.314 56.087 54.840 -0.112 0.000 0.760 116 L CB -1.252 40.696 42.059 -0.186 0.000 0.910 116 L HN 0.807 nan 8.230 nan 0.000 0.437 117 Y N -0.147 120.126 120.300 -0.046 0.000 2.128 117 Y HA -0.317 4.228 4.550 -0.007 0.000 0.284 117 Y C 2.692 178.554 175.900 -0.063 0.000 1.154 117 Y CA 1.908 59.969 58.100 -0.065 0.000 1.149 117 Y CB -0.330 38.097 38.460 -0.055 0.000 0.976 117 Y HN 0.296 nan 8.280 nan 0.000 0.505 118 Q N -0.090 119.784 119.800 0.124 0.000 2.084 118 Q HA -0.197 4.139 4.340 -0.008 0.000 0.202 118 Q C 2.289 178.297 176.000 0.014 0.000 0.978 118 Q CA 1.639 57.479 55.803 0.060 0.000 0.844 118 Q CB -0.320 28.453 28.738 0.058 0.000 0.898 118 Q HN 0.532 nan 8.270 nan 0.000 0.426 119 L N -0.215 120.998 121.223 -0.016 0.000 2.056 119 L HA -0.156 4.180 4.340 -0.008 0.000 0.207 119 L C 2.424 179.192 176.870 -0.170 0.000 1.078 119 L CA 0.644 55.429 54.840 -0.091 0.000 0.749 119 L CB -0.301 41.716 42.059 -0.070 0.000 0.901 119 L HN 0.332 nan 8.230 nan 0.000 0.433 120 M N -0.739 118.804 119.600 -0.095 0.000 2.229 120 M HA -0.192 4.283 4.480 -0.008 0.000 0.264 120 M C 1.829 178.106 176.300 -0.038 0.000 1.063 120 M CA 1.506 56.772 55.300 -0.058 0.000 1.114 120 M CB -1.135 31.391 32.600 -0.123 0.000 1.387 120 M HN 0.226 nan 8.290 nan 0.000 0.420 121 D N 0.060 120.434 120.400 -0.045 0.000 2.144 121 D HA -0.086 4.549 4.640 -0.008 0.000 0.200 121 D C 2.038 178.324 176.300 -0.024 0.000 0.978 121 D CA 1.604 55.590 54.000 -0.022 0.000 0.833 121 D CB -0.125 40.671 40.800 -0.007 0.000 0.961 121 D HN 0.325 nan 8.370 nan 0.000 0.470 122 G N 0.045 108.803 108.800 -0.070 0.000 2.418 122 G HA2 -0.197 3.758 3.960 -0.008 0.000 0.217 122 G HA3 -0.197 3.758 3.960 -0.008 0.000 0.217 122 G C 1.524 176.268 174.900 -0.261 0.000 1.158 122 G CA 0.630 45.703 45.100 -0.044 0.000 0.771 122 G HN 0.257 nan 8.290 nan 0.000 0.545 123 L N 1.049 121.901 121.223 -0.618 0.000 2.012 123 L HA -0.099 4.236 4.340 -0.008 0.000 0.210 123 L C 2.547 179.149 176.870 -0.445 0.000 1.073 123 L CA 1.680 56.058 54.840 -0.770 0.000 0.748 123 L CB -0.738 40.909 42.059 -0.687 0.000 0.891 123 L HN 0.323 nan 8.230 nan 0.000 0.431 124 N N -1.080 117.638 118.700 0.029 0.000 2.061 124 N HA -0.222 4.513 4.740 -0.008 0.000 0.193 124 N C 1.611 177.187 175.510 0.111 0.000 1.030 124 N CA 2.043 55.239 53.050 0.242 0.000 0.856 124 N CB 0.096 38.731 38.487 0.247 0.000 1.023 124 N HN 0.357 nan 8.380 nan 0.000 0.424 125 T N 0.473 115.070 114.554 0.071 0.000 2.746 125 T HA -0.141 4.205 4.350 -0.008 0.000 0.267 125 T C 1.479 176.251 174.700 0.119 0.000 1.039 125 T CA 1.071 63.228 62.100 0.095 0.000 1.142 125 T CB -0.484 68.445 68.868 0.103 0.000 0.866 125 T HN 0.315 nan 8.240 nan 0.000 0.444 126 F N 1.034 120.965 119.950 -0.032 0.000 2.102 126 F HA -0.112 4.411 4.527 -0.006 0.000 0.298 126 F C 1.914 177.712 175.800 -0.003 0.000 1.105 126 F CA 1.025 59.011 58.000 -0.024 0.000 1.239 126 F CB -0.703 38.278 39.000 -0.032 0.000 0.991 126 F HN 0.293 nan 8.300 nan 0.000 0.474 127 Y N 0.227 120.442 120.300 -0.142 0.000 2.200 127 Y HA -0.233 4.312 4.550 -0.009 0.000 0.290 127 Y C 2.665 178.470 175.900 -0.157 0.000 1.137 127 Y CA 1.090 59.024 58.100 -0.276 0.000 1.163 127 Y CB -0.557 37.788 38.460 -0.191 0.000 0.988 127 Y HN 0.149 nan 8.280 nan 0.000 0.518 128 Q N 0.193 120.046 119.800 0.089 0.000 2.079 128 Q HA -0.230 4.105 4.340 -0.008 0.000 0.200 128 Q C 2.114 178.129 176.000 0.025 0.000 0.974 128 Q CA 1.409 57.249 55.803 0.061 0.000 0.840 128 Q CB -0.214 28.565 28.738 0.068 0.000 0.898 128 Q HN 0.627 nan 8.270 nan 0.000 0.430 129 Q N -0.118 119.682 119.800 0.001 0.000 2.167 129 Q HA -0.081 4.255 4.340 -0.008 0.000 0.202 129 Q C 2.187 178.164 176.000 -0.039 0.000 0.970 129 Q CA 1.163 56.964 55.803 -0.003 0.000 0.855 129 Q CB 0.111 28.865 28.738 0.027 0.000 0.911 129 Q HN 0.196 nan 8.270 nan 0.000 0.438 130 S N 1.115 116.731 115.700 -0.140 0.000 2.382 130 S HA -0.125 4.340 4.470 -0.008 0.000 0.228 130 S C 1.742 176.380 174.600 0.063 0.000 1.027 130 S CA 0.740 58.875 58.200 -0.110 0.000 0.991 130 S CB -0.186 62.822 63.200 -0.321 0.000 0.823 130 S HN 0.255 nan 8.310 nan 0.000 0.469 131 L N 1.595 122.859 121.223 0.068 0.000 2.265 131 L HA -0.029 4.306 4.340 -0.008 0.000 0.215 131 L C 1.645 178.510 176.870 -0.008 0.000 1.117 131 L CA 1.546 56.410 54.840 0.041 0.000 0.782 131 L CB -0.382 41.700 42.059 0.039 0.000 0.914 131 L HN 0.146 nan 8.230 nan 0.000 0.441 132 Q N -0.666 119.138 119.800 0.008 0.000 2.319 132 Q HA 0.163 4.499 4.340 -0.008 0.000 0.202 132 Q C 0.187 176.187 176.000 -0.001 0.000 0.896 132 Q CA 0.186 55.991 55.803 0.003 0.000 0.942 132 Q CB 0.179 28.928 28.738 0.018 0.000 1.083 132 Q HN 0.575 nan 8.270 nan 0.000 0.510 133 Q N 0.298 120.101 119.800 0.005 0.000 2.199 133 Q HA 0.201 4.536 4.340 -0.008 0.000 0.232 133 Q C -1.627 174.372 176.000 -0.001 0.000 0.969 133 Q CA -1.793 54.018 55.803 0.013 0.000 0.925 133 Q CB 0.426 29.186 28.738 0.037 0.000 1.198 133 Q HN -0.117 nan 8.270 nan 0.000 0.494 134 P HA -0.140 nan 4.420 nan 0.000 0.218 134 P C 1.434 178.734 177.300 0.000 0.000 1.148 134 P CA 0.755 63.855 63.100 -0.002 0.000 0.822 134 P CB 0.180 31.886 31.700 0.009 0.000 0.784 135 V N -0.112 119.826 119.914 0.039 0.000 2.688 135 V HA -0.160 3.955 4.120 -0.008 0.000 0.256 135 V C 1.698 177.812 176.094 0.034 0.000 1.084 135 V CA 2.063 64.415 62.300 0.087 0.000 1.103 135 V CB -1.232 30.691 31.823 0.166 0.000 0.688 135 V HN 0.086 nan 8.190 nan 0.000 0.480 136 A N -1.386 121.370 122.820 -0.108 0.000 2.462 136 A HA 0.174 4.489 4.320 -0.008 0.000 0.261 136 A C 1.817 179.175 177.584 -0.378 0.000 1.323 136 A CA 0.736 52.464 52.037 -0.516 0.000 0.913 136 A CB -0.509 18.220 19.000 -0.451 0.000 1.028 136 A HN 0.487 nan 8.150 nan 0.000 0.511 137 T N 0.695 115.128 114.554 -0.202 0.000 2.720 137 T HA -0.194 4.151 4.350 -0.008 0.000 0.268 137 T C 2.406 177.014 174.700 -0.153 0.000 1.037 137 T CA 2.205 64.222 62.100 -0.139 0.000 1.144 137 T CB -0.241 68.582 68.868 -0.076 0.000 0.864 137 T HN 0.835 nan 8.240 nan 0.000 0.444 138 S N 1.682 117.276 115.700 -0.177 0.000 2.406 138 S HA 0.109 4.574 4.470 -0.008 0.000 0.228 138 S C 2.405 176.911 174.600 -0.157 0.000 1.020 138 S CA 0.805 58.929 58.200 -0.128 0.000 0.965 138 S CB -0.506 62.644 63.200 -0.083 0.000 0.798 138 S HN 0.492 nan 8.310 nan 0.000 0.488 139 A N 2.559 125.149 122.820 -0.383 0.000 1.898 139 A HA 0.009 4.324 4.320 -0.008 0.000 0.216 139 A C 2.426 179.939 177.584 -0.119 0.000 1.181 139 A CA 1.203 53.040 52.037 -0.333 0.000 0.620 139 A CB -0.586 17.900 19.000 -0.857 0.000 0.819 139 A HN 0.558 nan 8.150 nan 0.000 0.442 140 R N -0.900 119.496 120.500 -0.172 0.000 2.081 140 R HA -0.157 4.179 4.340 -0.008 0.000 0.235 140 R C 2.517 178.793 176.300 -0.040 0.000 1.131 140 R CA 1.552 57.602 56.100 -0.083 0.000 0.960 140 R CB -0.328 29.919 30.300 -0.089 0.000 0.856 140 R HN 0.768 nan 8.270 nan 0.000 0.436 141 Q N -0.021 119.757 119.800 -0.036 0.000 2.124 141 Q HA -0.225 4.110 4.340 -0.008 0.000 0.202 141 Q C 1.891 177.902 176.000 0.017 0.000 0.977 141 Q CA 1.522 57.317 55.803 -0.013 0.000 0.850 141 Q CB -0.148 28.584 28.738 -0.011 0.000 0.901 141 Q HN 0.363 nan 8.270 nan 0.000 0.429 142 Y N 0.888 121.158 120.300 -0.050 0.000 2.097 142 Y HA -0.262 4.284 4.550 -0.007 0.000 0.282 142 Y C 1.697 177.598 175.900 0.002 0.000 1.152 142 Y CA 1.883 59.971 58.100 -0.020 0.000 1.136 142 Y CB -0.385 38.065 38.460 -0.017 0.000 0.975 142 Y HN 0.107 nan 8.280 nan 0.000 0.498 143 L N 0.210 121.358 121.223 -0.125 0.000 2.079 143 L HA -0.223 4.112 4.340 -0.008 0.000 0.210 143 L C 2.559 179.326 176.870 -0.172 0.000 1.081 143 L CA 1.988 56.714 54.840 -0.190 0.000 0.752 143 L CB -0.635 41.413 42.059 -0.019 0.000 0.896 143 L HN 0.337 nan 8.230 nan 0.000 0.433 144 E N 0.580 120.713 120.200 -0.111 0.000 2.107 144 E HA -0.202 4.143 4.350 -0.008 0.000 0.191 144 E C 2.114 178.655 176.600 -0.097 0.000 0.982 144 E CA 0.922 57.274 56.400 -0.080 0.000 0.809 144 E CB 0.182 29.853 29.700 -0.050 0.000 0.756 144 E HN 0.371 nan 8.360 nan 0.000 0.459 145 K N -0.105 120.217 120.400 -0.129 0.000 2.148 145 K HA -0.042 4.273 4.320 -0.008 0.000 0.204 145 K C 1.783 178.296 176.600 -0.146 0.000 1.050 145 K CA 0.691 56.909 56.287 -0.114 0.000 0.942 145 K CB 0.126 32.572 32.500 -0.089 0.000 0.724 145 K HN -0.032 nan 8.250 nan 0.000 0.446 146 R N -0.049 120.296 120.500 -0.258 0.000 2.313 146 R HA 0.048 4.383 4.340 -0.008 0.000 0.199 146 R C 0.842 177.092 176.300 -0.084 0.000 0.958 146 R CA 0.576 56.555 56.100 -0.202 0.000 1.047 146 R CB -0.362 29.736 30.300 -0.336 0.000 0.955 146 R HN 0.422 nan 8.270 nan 0.000 0.481 147 G N 1.507 110.262 108.800 -0.075 0.000 2.225 147 G HA2 -0.273 3.682 3.960 -0.008 0.000 0.267 147 G HA3 -0.273 3.682 3.960 -0.008 0.000 0.267 147 G C -0.044 174.828 174.900 -0.047 0.000 1.024 147 G CA 0.109 45.181 45.100 -0.047 0.000 0.784 147 G HN 0.275 nan 8.290 nan 0.000 0.507 148 L N 1.786 122.984 121.223 -0.042 0.000 2.260 148 L HA 0.474 4.809 4.340 -0.008 0.000 0.289 148 L C 1.300 178.172 176.870 0.003 0.000 1.057 148 L CA -0.244 54.593 54.840 -0.006 0.000 0.811 148 L CB 1.217 43.288 42.059 0.020 0.000 1.184 148 L HN 0.396 nan 8.230 nan 0.000 0.429 149 S N 0.942 116.647 115.700 0.008 0.000 2.608 149 S HA 0.021 4.487 4.470 -0.008 0.000 0.261 149 S C 1.219 175.858 174.600 0.065 0.000 1.314 149 S CA -0.450 57.767 58.200 0.029 0.000 0.992 149 S CB 0.741 63.948 63.200 0.012 0.000 0.935 149 S HN 0.749 nan 8.310 nan 0.000 0.564 150 H N 1.080 120.147 119.070 -0.006 0.000 2.353 150 H HA -0.144 4.407 4.556 -0.008 0.000 0.298 150 H C 1.449 176.783 175.328 0.010 0.000 1.103 150 H CA 2.416 58.464 56.048 0.001 0.000 1.293 150 H CB -0.127 29.630 29.762 -0.008 0.000 1.372 150 H HN 0.792 nan 8.280 nan 0.000 0.501 151 E N 0.215 120.384 120.200 -0.051 0.000 2.077 151 E HA -0.108 4.237 4.350 -0.008 0.000 0.193 151 E C 2.571 179.117 176.600 -0.090 0.000 0.989 151 E CA 1.150 57.487 56.400 -0.104 0.000 0.800 151 E CB -0.268 29.418 29.700 -0.024 0.000 0.746 151 E HN 0.277 nan 8.360 nan 0.000 0.452 152 V N 0.711 120.624 119.914 -0.002 0.000 2.453 152 V HA -0.154 3.961 4.120 -0.008 0.000 0.247 152 V C 2.135 178.335 176.094 0.176 0.000 1.048 152 V CA 1.190 63.560 62.300 0.116 0.000 1.049 152 V CB -0.394 31.529 31.823 0.167 0.000 0.672 152 V HN 0.227 nan 8.190 nan 0.000 0.457 153 I N 0.731 121.342 120.570 0.069 0.000 2.226 153 I HA -0.240 3.925 4.170 -0.008 0.000 0.245 153 I C 2.649 178.762 176.117 -0.007 0.000 1.100 153 I CA 1.574 62.906 61.300 0.054 0.000 1.374 153 I CB -0.511 37.496 38.000 0.012 0.000 1.057 153 I HN 0.291 nan 8.210 nan 0.000 0.413 154 A N 0.631 123.357 122.820 -0.156 0.000 1.898 154 A HA -0.220 4.095 4.320 -0.008 0.000 0.216 154 A C 2.418 179.929 177.584 -0.122 0.000 1.181 154 A CA 1.518 53.451 52.037 -0.173 0.000 0.620 154 A CB -0.614 18.196 19.000 -0.316 0.000 0.819 154 A HN 0.342 nan 8.150 nan 0.000 0.442 155 R N -1.323 119.077 120.500 -0.167 0.000 2.096 155 R HA -0.164 4.171 4.340 -0.008 0.000 0.240 155 R C 1.050 177.085 176.300 -0.441 0.000 1.139 155 R CA 2.164 58.055 56.100 -0.349 0.000 0.952 155 R CB -0.356 29.632 30.300 -0.519 0.000 0.854 155 R HN 0.504 nan 8.270 nan 0.000 0.436 156 F N -0.104 119.863 119.950 0.029 0.000 2.693 156 F HA 0.365 4.887 4.527 -0.008 0.000 0.303 156 F C 0.935 176.773 175.800 0.063 0.000 1.097 156 F CA 0.196 58.241 58.000 0.075 0.000 1.330 156 F CB 0.639 39.758 39.000 0.198 0.000 1.067 156 F HN 0.160 nan 8.300 nan 0.000 0.565 157 A N 1.092 123.990 122.820 0.130 0.000 2.745 157 A HA -0.270 4.045 4.320 -0.008 0.000 0.296 157 A C 0.381 178.022 177.584 0.094 0.000 1.500 157 A CA 0.224 52.313 52.037 0.085 0.000 0.766 157 A CB -2.725 16.317 19.000 0.071 0.000 1.030 157 A HN 0.412 nan 8.150 nan 0.000 0.489 158 I N -0.520 120.090 120.570 0.068 0.000 2.634 158 I HA 0.445 4.611 4.170 -0.008 0.000 0.284 158 I C 1.297 177.393 176.117 -0.036 0.000 1.124 158 I CA 1.084 62.349 61.300 -0.059 0.000 1.417 158 I CB 1.169 39.082 38.000 -0.145 0.000 1.396 158 I HN 0.564 nan 8.210 nan 0.000 0.571 159 G N 4.690 113.450 108.800 -0.067 0.000 2.975 159 G HA2 0.634 4.589 3.960 -0.008 0.000 0.291 159 G HA3 0.634 4.589 3.960 -0.008 0.000 0.291 159 G C -1.948 172.968 174.900 0.026 0.000 1.334 159 G CA -0.338 44.773 45.100 0.018 0.000 0.843 159 G HN 0.345 nan 8.290 nan 0.000 0.548 160 F N 0.536 120.401 119.950 -0.142 0.000 2.561 160 F HA 0.721 5.244 4.527 -0.006 0.000 0.313 160 F C -0.187 175.498 175.800 -0.193 0.000 1.126 160 F CA -1.315 56.575 58.000 -0.183 0.000 0.918 160 F CB 1.955 40.883 39.000 -0.120 0.000 1.199 160 F HN 0.690 nan 8.300 nan 0.000 0.444 161 A N 7.662 129.996 122.820 -0.811 0.000 2.260 161 A HA 0.685 5.000 4.320 -0.008 0.000 0.312 161 A C -2.760 174.166 177.584 -1.097 0.000 1.321 161 A CA -1.643 49.990 52.037 -0.674 0.000 0.928 161 A CB -0.316 18.352 19.000 -0.553 0.000 1.158 161 A HN 0.482 nan 8.150 nan 0.000 0.542 162 P HA 0.270 nan 4.420 nan 0.000 0.272 162 P C -2.568 174.539 177.300 -0.321 0.000 1.240 162 P CA -1.134 61.559 63.100 -0.678 0.000 0.791 162 P CB -0.141 31.475 31.700 -0.140 0.000 0.978 163 P HA 0.322 nan 4.420 nan 0.000 0.270 163 P C 0.052 177.273 177.300 -0.131 0.000 1.223 163 P CA 0.668 63.681 63.100 -0.144 0.000 0.785 163 P CB 0.194 31.851 31.700 -0.071 0.000 0.923 164 G N -0.108 108.545 108.800 -0.245 0.000 2.525 164 G HA2 -0.073 3.882 3.960 -0.008 0.000 0.685 164 G HA3 -0.073 3.882 3.960 -0.008 0.000 0.685 164 G C -0.500 174.277 174.900 -0.205 0.000 1.285 164 G CA -0.810 44.170 45.100 -0.200 0.000 0.849 164 G HN 0.415 nan 8.290 nan 0.000 0.653 165 W N 0.047 121.383 121.300 0.060 0.000 2.863 165 W HA 0.249 4.912 4.660 0.004 0.000 0.258 165 W C 1.637 178.244 176.519 0.146 0.000 1.298 165 W CA 0.913 58.319 57.345 0.102 0.000 1.451 165 W CB 0.534 30.009 29.460 0.025 0.000 1.107 165 W HN 0.683 nan 8.180 nan 0.000 0.641 166 D N -2.190 118.384 120.400 0.290 0.000 2.692 166 D HA 0.017 4.652 4.640 -0.008 0.000 0.290 166 D C 0.809 177.177 176.300 0.114 0.000 1.455 166 D CA -0.061 54.064 54.000 0.208 0.000 0.796 166 D CB -1.192 39.717 40.800 0.181 0.000 1.131 166 D HN -0.032 nan 8.370 nan 0.000 0.467 167 N N 0.718 119.485 118.700 0.111 0.000 2.069 167 N HA -0.103 4.632 4.740 -0.008 0.000 0.191 167 N C 1.861 177.315 175.510 -0.093 0.000 1.031 167 N CA 1.213 54.291 53.050 0.048 0.000 0.852 167 N CB 0.114 38.722 38.487 0.202 0.000 1.018 167 N HN 0.102 nan 8.380 nan 0.000 0.423 168 V N 1.637 121.554 119.914 0.005 0.000 2.453 168 V HA -0.126 3.989 4.120 -0.008 0.000 0.247 168 V C 2.399 178.541 176.094 0.080 0.000 1.048 168 V CA 0.678 63.001 62.300 0.038 0.000 1.049 168 V CB -0.475 31.395 31.823 0.078 0.000 0.672 168 V HN 0.149 nan 8.190 nan 0.000 0.457 169 L N 0.490 121.756 121.223 0.071 0.000 1.990 169 L HA -0.216 4.120 4.340 -0.008 0.000 0.213 169 L C 2.419 179.295 176.870 0.011 0.000 1.072 169 L CA 2.101 56.979 54.840 0.063 0.000 0.755 169 L CB -0.688 41.426 42.059 0.092 0.000 0.889 169 L HN 0.220 nan 8.230 nan 0.000 0.432 170 K N -0.912 119.473 120.400 -0.025 0.000 2.026 170 K HA -0.142 4.173 4.320 -0.008 0.000 0.208 170 K C 2.176 178.671 176.600 -0.175 0.000 1.048 170 K CA 1.784 58.026 56.287 -0.075 0.000 0.929 170 K CB -0.237 32.221 32.500 -0.070 0.000 0.713 170 K HN 0.334 nan 8.250 nan 0.000 0.439 171 R N -0.573 119.741 120.500 -0.310 0.000 2.115 171 R HA -0.035 4.300 4.340 -0.008 0.000 0.226 171 R C 1.433 177.248 176.300 -0.808 0.000 1.100 171 R CA 1.215 56.931 56.100 -0.641 0.000 0.980 171 R CB 0.051 29.747 30.300 -1.006 0.000 0.875 171 R HN 0.202 nan 8.270 nan 0.000 0.445 172 F N -2.542 117.310 119.950 -0.163 0.000 2.831 172 F HA 0.296 4.817 4.527 -0.009 0.000 0.334 172 F C 1.694 177.449 175.800 -0.074 0.000 1.071 172 F CA -0.294 57.635 58.000 -0.119 0.000 1.172 172 F CB 0.834 39.751 39.000 -0.138 0.000 1.054 172 F HN -0.057 nan 8.300 nan 0.000 0.572 173 G N -0.015 108.832 108.800 0.078 0.000 3.523 173 G HA2 0.272 4.227 3.960 -0.008 0.000 0.270 173 G HA3 0.272 4.227 3.960 -0.008 0.000 0.270 173 G C 1.529 176.440 174.900 0.018 0.000 1.134 173 G CA 0.463 45.594 45.100 0.052 0.000 0.825 173 G HN 0.385 nan 8.290 nan 0.000 0.534 174 G N 0.739 109.537 108.800 -0.004 0.000 2.414 174 G HA2 -0.190 3.766 3.960 -0.008 0.000 0.215 174 G HA3 -0.190 3.766 3.960 -0.008 0.000 0.215 174 G C 0.893 175.792 174.900 -0.001 0.000 1.188 174 G CA -0.083 45.008 45.100 -0.013 0.000 0.783 174 G HN 0.479 nan 8.290 nan 0.000 0.537 175 N N 1.150 119.853 118.700 0.005 0.000 2.470 175 N HA 0.111 4.846 4.740 -0.008 0.000 0.268 175 N C -1.605 173.913 175.510 0.014 0.000 1.136 175 N CA -1.364 51.691 53.050 0.009 0.000 0.961 175 N CB 1.936 40.430 38.487 0.012 0.000 1.067 175 N HN -0.128 nan 8.380 nan 0.000 0.468 176 P HA -0.141 nan 4.420 nan 0.000 0.216 176 P C 0.387 177.694 177.300 0.013 0.000 1.154 176 P CA 1.533 64.639 63.100 0.011 0.000 0.865 176 P CB 0.304 32.009 31.700 0.009 0.000 0.789 177 E N -1.503 118.705 120.200 0.013 0.000 2.285 177 E HA -0.049 4.296 4.350 -0.008 0.000 0.194 177 E C 1.589 178.198 176.600 0.015 0.000 0.997 177 E CA 0.611 57.018 56.400 0.012 0.000 0.845 177 E CB -0.451 29.256 29.700 0.011 0.000 0.782 177 E HN 0.385 nan 8.360 nan 0.000 0.491 178 N N -0.031 118.681 118.700 0.021 0.000 2.376 178 N HA -0.054 4.681 4.740 -0.008 0.000 0.177 178 N C 1.756 177.283 175.510 0.028 0.000 1.024 178 N CA 0.187 53.254 53.050 0.028 0.000 0.893 178 N CB 0.105 38.619 38.487 0.045 0.000 0.980 178 N HN -0.041 nan 8.380 nan 0.000 0.439 179 R N 1.159 121.675 120.500 0.027 0.000 2.075 179 R HA -0.126 4.209 4.340 -0.008 0.000 0.232 179 R C 2.229 178.539 176.300 0.017 0.000 1.126 179 R CA 1.269 57.385 56.100 0.026 0.000 0.963 179 R CB 0.043 30.357 30.300 0.024 0.000 0.858 179 R HN 0.087 nan 8.270 nan 0.000 0.435 180 Q N 0.032 119.840 119.800 0.013 0.000 2.079 180 Q HA -0.063 4.273 4.340 -0.008 0.000 0.200 180 Q C 1.892 177.896 176.000 0.006 0.000 0.974 180 Q CA 2.314 58.123 55.803 0.009 0.000 0.840 180 Q CB -0.120 28.623 28.738 0.008 0.000 0.898 180 Q HN 0.228 nan 8.270 nan 0.000 0.430 181 S N -0.001 115.702 115.700 0.004 0.000 2.383 181 S HA -0.109 4.356 4.470 -0.008 0.000 0.229 181 S C 1.748 176.346 174.600 -0.003 0.000 1.030 181 S CA 1.256 59.453 58.200 -0.004 0.000 1.002 181 S CB -0.303 62.892 63.200 -0.009 0.000 0.829 181 S HN 0.389 nan 8.310 nan 0.000 0.467 182 L N 0.572 121.797 121.223 0.004 0.000 2.217 182 L HA 0.006 4.341 4.340 -0.008 0.000 0.211 182 L C 2.038 178.920 176.870 0.019 0.000 1.107 182 L CA 0.812 55.657 54.840 0.008 0.000 0.783 182 L CB -0.433 41.632 42.059 0.010 0.000 0.919 182 L HN 0.302 nan 8.230 nan 0.000 0.442 183 I N -0.384 120.194 120.570 0.012 0.000 2.286 183 I HA -0.238 3.927 4.170 -0.008 0.000 0.245 183 I C 1.990 178.117 176.117 0.017 0.000 1.104 183 I CA 0.955 62.260 61.300 0.008 0.000 1.397 183 I CB -0.269 37.732 38.000 0.001 0.000 1.072 183 I HN 0.215 nan 8.210 nan 0.000 0.417 184 D N 1.289 121.697 120.400 0.013 0.000 2.144 184 D HA -0.138 4.497 4.640 -0.008 0.000 0.199 184 D C 2.074 178.389 176.300 0.024 0.000 0.984 184 D CA 1.524 55.531 54.000 0.012 0.000 0.834 184 D CB -0.120 40.680 40.800 0.000 0.000 0.955 184 D HN 0.335 nan 8.370 nan 0.000 0.465 185 A N -0.396 122.442 122.820 0.030 0.000 2.238 185 A HA 0.395 4.710 4.320 -0.008 0.000 0.208 185 A C 1.767 179.420 177.584 0.116 0.000 1.177 185 A CA 1.063 53.135 52.037 0.058 0.000 0.804 185 A CB -0.273 18.745 19.000 0.031 0.000 0.823 185 A HN 0.255 nan 8.150 nan 0.000 0.482 186 G N -1.521 107.342 108.800 0.106 0.000 2.148 186 G HA2 -0.287 3.668 3.960 -0.008 0.000 0.254 186 G HA3 -0.287 3.668 3.960 -0.008 0.000 0.254 186 G C 0.738 175.770 174.900 0.221 0.000 0.981 186 G CA 0.703 45.893 45.100 0.149 0.000 0.670 186 G HN 0.284 nan 8.290 nan 0.000 0.528 187 M N -0.809 118.891 119.600 0.167 0.000 2.476 187 M HA 0.415 4.890 4.480 -0.008 0.000 0.262 187 M C 1.176 177.545 176.300 0.116 0.000 1.111 187 M CA 0.783 56.196 55.300 0.187 0.000 1.127 187 M CB -0.370 32.281 32.600 0.084 0.000 1.376 187 M HN 0.285 nan 8.290 nan 0.000 0.465 188 L N 0.485 121.731 121.223 0.039 0.000 2.362 188 L HA 0.652 4.988 4.340 -0.008 0.000 0.271 188 L C -0.371 176.426 176.870 -0.121 0.000 1.002 188 L CA -0.944 53.870 54.840 -0.044 0.000 0.818 188 L CB 2.274 44.322 42.059 -0.019 0.000 1.298 188 L HN -0.116 nan 8.230 nan 0.000 0.420 189 V N -1.646 118.078 119.914 -0.318 0.000 3.155 189 V HA 0.769 4.885 4.120 -0.008 0.000 0.313 189 V C -0.124 175.789 176.094 -0.302 0.000 1.162 189 V CA -0.748 61.361 62.300 -0.320 0.000 1.048 189 V CB 1.785 33.388 31.823 -0.366 0.000 1.092 189 V HN 0.792 nan 8.190 nan 0.000 0.447 190 T N 0.727 115.224 114.554 -0.095 0.000 2.829 190 T HA 0.518 4.863 4.350 -0.008 0.000 0.282 190 T C -0.136 174.681 174.700 0.194 0.000 0.990 190 T CA -0.587 61.542 62.100 0.049 0.000 1.028 190 T CB 1.170 70.058 68.868 0.034 0.000 0.951 190 T HN 1.147 nan 8.240 nan 0.000 0.460 196 S N 1.442 117.205 115.700 0.105 0.000 2.601 196 S HA 0.519 4.984 4.470 -0.008 0.000 0.271 196 S C -0.792 173.940 174.600 0.222 0.000 1.305 196 S CA -0.312 57.952 58.200 0.106 0.000 1.022 196 S CB 0.561 63.789 63.200 0.046 0.000 0.940 196 S HN 0.276 nan 8.310 nan 0.000 0.525 197 Y N -1.588 118.756 120.300 0.073 0.000 2.689 197 Y HA 0.540 5.083 4.550 -0.012 0.000 0.333 197 Y C -1.576 174.424 175.900 0.166 0.000 1.208 197 Y CA -1.578 56.602 58.100 0.133 0.000 1.055 197 Y CB 0.173 38.728 38.460 0.157 0.000 1.304 197 Y HN 0.343 nan 8.280 nan 0.000 0.455 198 D N 1.371 121.945 120.400 0.291 0.000 2.390 198 D HA 0.190 4.825 4.640 -0.008 0.000 0.249 198 D C 0.755 177.132 176.300 0.130 0.000 1.144 198 D CA -0.051 54.056 54.000 0.177 0.000 0.880 198 D CB 1.585 42.520 40.800 0.225 0.000 1.182 198 D HN 0.667 nan 8.370 nan 0.000 0.451 199 R N 1.888 122.420 120.500 0.052 0.000 2.100 199 R HA 0.072 4.407 4.340 -0.008 0.000 0.220 199 R C -0.039 176.227 176.300 -0.057 0.000 1.091 199 R CA 0.806 56.896 56.100 -0.017 0.000 0.986 199 R CB -0.013 30.258 30.300 -0.049 0.000 0.888 199 R HN 0.312 nan 8.270 nan 0.000 0.444 200 F N 1.750 121.689 119.950 -0.017 0.000 2.350 200 F HA 0.461 4.983 4.527 -0.009 0.000 0.365 200 F C -0.178 175.548 175.800 -0.122 0.000 1.122 200 F CA -0.388 57.559 58.000 -0.088 0.000 1.139 200 F CB 1.070 39.967 39.000 -0.172 0.000 1.220 200 F HN -0.177 nan 8.300 nan 0.000 0.499 201 R N 1.762 122.238 120.500 -0.040 0.000 2.574 201 R HA 0.303 4.638 4.340 -0.008 0.000 0.288 201 R C -0.531 175.657 176.300 -0.188 0.000 1.004 201 R CA -1.168 54.853 56.100 -0.132 0.000 0.895 201 R CB 1.920 32.111 30.300 -0.181 0.000 1.191 201 R HN 0.668 nan 8.270 nan 0.000 0.444 202 E N 2.102 122.139 120.200 -0.270 0.000 2.210 202 E HA -0.279 4.066 4.350 -0.008 0.000 0.201 202 E C -1.161 175.389 176.600 -0.083 0.000 1.339 202 E CA 0.738 57.028 56.400 -0.184 0.000 0.699 202 E CB -0.231 29.428 29.700 -0.069 0.000 1.126 202 E HN 0.423 nan 8.360 nan 0.000 0.355 203 R N -0.030 120.376 120.500 -0.157 0.000 2.673 203 R HA 0.433 4.768 4.340 -0.008 0.000 0.281 203 R C -0.801 175.518 176.300 0.032 0.000 0.991 203 R CA -0.926 55.152 56.100 -0.037 0.000 0.896 203 R CB 2.085 32.376 30.300 -0.015 0.000 1.201 203 R HN -0.003 nan 8.270 nan 0.000 0.457 204 V N 4.463 124.438 119.914 0.102 0.000 2.508 204 V HA 0.174 4.290 4.120 -0.008 0.000 0.281 204 V C 0.272 176.345 176.094 -0.036 0.000 1.041 204 V CA 0.166 62.506 62.300 0.067 0.000 1.016 204 V CB 0.976 32.856 31.823 0.096 0.000 0.984 204 V HN 0.561 nan 8.190 nan 0.000 0.478 205 M N 5.967 125.424 119.600 -0.238 0.000 2.238 205 M HA 0.505 4.980 4.480 -0.008 0.000 0.350 205 M C -0.963 175.175 176.300 -0.269 0.000 1.138 205 M CA -0.219 54.939 55.300 -0.236 0.000 1.040 205 M CB 1.086 33.364 32.600 -0.537 0.000 1.639 205 M HN 0.410 nan 8.290 nan 0.000 0.451 206 F N 4.618 124.613 119.950 0.075 0.000 2.443 206 F HA 0.388 4.910 4.527 -0.009 0.000 0.369 206 F C -1.879 173.985 175.800 0.107 0.000 1.090 206 F CA -2.119 55.931 58.000 0.083 0.000 1.129 206 F CB 0.740 39.643 39.000 -0.163 0.000 1.367 206 F HN 0.291 nan 8.300 nan 0.000 0.465 207 P HA 0.122 nan 4.420 nan 0.000 0.268 207 P C -0.280 176.984 177.300 -0.061 0.000 1.204 207 P CA 0.206 63.267 63.100 -0.065 0.000 0.768 207 P CB 1.372 33.045 31.700 -0.046 0.000 0.842 208 I N 4.078 124.461 120.570 -0.311 0.000 2.321 208 I HA 0.343 4.509 4.170 -0.008 0.000 0.291 208 I C 1.045 176.965 176.117 -0.329 0.000 0.998 208 I CA -0.482 60.681 61.300 -0.229 0.000 1.227 208 I CB 0.962 38.760 38.000 -0.338 0.000 1.368 208 I HN 0.144 nan 8.210 nan 0.000 0.466 209 R N 3.953 124.300 120.500 -0.255 0.000 2.664 209 R HA 0.347 4.682 4.340 -0.008 0.000 0.286 209 R C -0.692 175.463 176.300 -0.241 0.000 0.967 209 R CA -0.914 54.990 56.100 -0.326 0.000 0.933 209 R CB 1.743 31.736 30.300 -0.511 0.000 1.146 209 R HN 0.631 nan 8.270 nan 0.000 0.468 210 D N 1.175 121.446 120.400 -0.214 0.000 2.440 210 D HA -0.030 4.605 4.640 -0.008 0.000 0.269 210 D C 0.621 176.871 176.300 -0.084 0.000 1.249 210 D CA -0.386 53.565 54.000 -0.083 0.000 1.055 210 D CB 0.493 41.287 40.800 -0.011 0.000 1.104 210 D HN 0.520 nan 8.370 nan 0.000 0.561 211 K N -0.789 119.623 120.400 0.019 0.000 2.365 211 K HA -0.039 4.276 4.320 -0.008 0.000 0.199 211 K C 1.492 178.153 176.600 0.102 0.000 1.045 211 K CA 0.650 56.998 56.287 0.102 0.000 0.962 211 K CB -0.066 32.480 32.500 0.077 0.000 0.759 211 K HN 0.200 nan 8.250 nan 0.000 0.469 212 R N 0.114 120.600 120.500 -0.023 0.000 2.334 212 R HA 0.092 4.427 4.340 -0.008 0.000 0.216 212 R C 0.550 176.758 176.300 -0.153 0.000 0.905 212 R CA 0.437 56.511 56.100 -0.042 0.000 1.064 212 R CB 0.560 30.810 30.300 -0.084 0.000 1.046 212 R HN 0.534 nan 8.270 nan 0.000 0.508 213 G N 1.681 110.187 108.800 -0.489 0.000 2.143 213 G HA2 -0.317 3.639 3.960 -0.008 0.000 0.249 213 G HA3 -0.317 3.639 3.960 -0.008 0.000 0.249 213 G C -0.085 174.508 174.900 -0.512 0.000 0.981 213 G CA -0.246 44.285 45.100 -0.949 0.000 0.665 213 G HN 0.253 nan 8.290 nan 0.000 0.528 214 R N 0.002 120.306 120.500 -0.328 0.000 2.340 214 R HA 0.440 4.775 4.340 -0.008 0.000 0.300 214 R C 0.515 176.701 176.300 -0.190 0.000 1.069 214 R CA -0.566 55.416 56.100 -0.195 0.000 0.984 214 R CB 1.484 31.702 30.300 -0.136 0.000 1.003 214 R HN 0.078 nan 8.270 nan 0.000 0.459 215 V N 5.741 125.546 119.914 -0.182 0.000 2.485 215 V HA -0.019 4.096 4.120 -0.008 0.000 0.287 215 V C 1.484 177.405 176.094 -0.288 0.000 1.022 215 V CA 0.570 62.694 62.300 -0.292 0.000 1.067 215 V CB 0.331 31.968 31.823 -0.311 0.000 0.967 215 V HN 0.781 nan 8.190 nan 0.000 0.479 216 I N 1.738 122.057 120.570 -0.418 0.000 4.288 216 I HA 0.710 4.875 4.170 -0.008 0.000 0.331 216 I C 0.717 176.423 176.117 -0.684 0.000 1.322 216 I CA 0.249 61.304 61.300 -0.408 0.000 1.149 216 I CB 0.780 38.637 38.000 -0.238 0.000 1.112 216 I HN 0.646 nan 8.210 nan 0.000 0.403 217 G N 0.796 109.007 108.800 -0.982 0.000 2.441 217 G HA2 0.555 4.510 3.960 -0.008 0.000 0.294 217 G HA3 0.555 4.510 3.960 -0.008 0.000 0.294 217 G C -2.007 172.260 174.900 -1.055 0.000 1.393 217 G CA -0.559 43.902 45.100 -1.066 0.000 0.796 217 G HN 0.035 nan 8.290 nan 0.000 0.494 218 F N -0.715 119.014 119.950 -0.368 0.000 2.599 218 F HA 0.745 5.267 4.527 -0.008 0.000 0.311 218 F C 0.667 176.366 175.800 -0.170 0.000 1.076 218 F CA -0.388 57.435 58.000 -0.295 0.000 0.937 218 F CB 2.777 41.498 39.000 -0.465 0.000 1.282 218 F HN 0.761 nan 8.300 nan 0.000 0.460 219 G N -0.287 108.523 108.800 0.017 0.000 2.453 219 G HA2 0.646 4.601 3.960 -0.008 0.000 0.323 219 G HA3 0.646 4.601 3.960 -0.008 0.000 0.323 219 G C -1.161 173.942 174.900 0.339 0.000 1.198 219 G CA -1.028 44.067 45.100 -0.008 0.000 0.959 219 G HN 0.932 nan 8.290 nan 0.000 0.482 220 G N 0.163 109.303 108.800 0.567 0.000 2.731 220 G HA2 0.568 4.523 3.960 -0.008 0.000 0.298 220 G HA3 0.568 4.523 3.960 -0.008 0.000 0.298 220 G C -1.121 174.014 174.900 0.392 0.000 1.424 220 G CA -0.759 44.651 45.100 0.517 0.000 1.029 220 G HN 0.620 nan 8.290 nan 0.000 0.518 221 R N 2.033 122.710 120.500 0.295 0.000 2.445 221 R HA 0.564 4.899 4.340 -0.008 0.000 0.308 221 R C 0.566 176.772 176.300 -0.155 0.000 0.961 221 R CA -0.533 55.510 56.100 -0.096 0.000 0.862 221 R CB 1.606 31.840 30.300 -0.110 0.000 1.144 221 R HN 0.613 nan 8.270 nan 0.000 0.447 222 V N 3.030 122.797 119.914 -0.245 0.000 3.139 222 V HA 0.104 4.220 4.120 -0.008 0.000 0.307 222 V C 0.665 176.622 176.094 -0.228 0.000 1.095 222 V CA 0.092 62.279 62.300 -0.189 0.000 1.160 222 V CB 0.647 32.364 31.823 -0.177 0.000 1.003 222 V HN 0.884 nan 8.190 nan 0.000 0.489 223 L N 2.390 123.527 121.223 -0.142 0.000 2.817 223 L HA 0.482 4.817 4.340 -0.008 0.000 0.248 223 L C 1.362 178.180 176.870 -0.087 0.000 1.133 223 L CA 0.693 55.450 54.840 -0.139 0.000 0.935 223 L CB 0.393 42.428 42.059 -0.040 0.000 1.266 223 L HN 0.988 nan 8.230 nan 0.000 0.535 224 G N 0.001 108.752 108.800 -0.081 0.000 3.341 224 G HA2 0.067 4.023 3.960 -0.008 0.000 0.177 224 G HA3 0.067 4.023 3.960 -0.008 0.000 0.177 224 G C 0.401 175.260 174.900 -0.068 0.000 1.236 224 G CA 0.218 45.280 45.100 -0.062 0.000 0.888 224 G HN 0.188 nan 8.290 nan 0.000 0.644 225 N N 0.056 118.722 118.700 -0.058 0.000 2.236 225 N HA 0.108 4.844 4.740 -0.008 0.000 0.196 225 N C -0.044 175.435 175.510 -0.052 0.000 1.114 225 N CA -0.119 52.901 53.050 -0.049 0.000 0.859 225 N CB 0.270 38.737 38.487 -0.032 0.000 0.982 225 N HN 0.250 nan 8.380 nan 0.000 0.493 226 D N 0.590 120.950 120.400 -0.065 0.000 2.384 226 D HA 0.220 4.855 4.640 -0.008 0.000 0.244 226 D C 0.309 176.569 176.300 -0.066 0.000 1.251 226 D CA 0.267 54.230 54.000 -0.061 0.000 0.961 226 D CB 1.078 41.832 40.800 -0.077 0.000 1.116 226 D HN 0.351 nan 8.370 nan 0.000 0.484 227 T N -2.445 112.077 114.554 -0.053 0.000 2.807 227 T HA 0.629 4.974 4.350 -0.008 0.000 0.277 227 T C -2.413 172.252 174.700 -0.058 0.000 1.006 227 T CA -1.353 60.717 62.100 -0.050 0.000 1.006 227 T CB 0.627 69.479 68.868 -0.026 0.000 1.274 227 T HN 0.345 nan 8.240 nan 0.000 0.569 228 P HA -0.032 nan 4.420 nan 0.000 0.264 228 P C 0.559 177.821 177.300 -0.063 0.000 1.156 228 P CA 0.149 63.233 63.100 -0.026 0.000 0.756 228 P CB 0.787 32.494 31.700 0.011 0.000 0.764 229 K N 3.632 123.985 120.400 -0.079 0.000 2.020 229 K HA -0.183 4.133 4.320 -0.008 0.000 0.212 229 K C 0.069 176.459 176.600 -0.349 0.000 1.050 229 K CA 1.444 57.604 56.287 -0.211 0.000 0.929 229 K CB -0.565 31.823 32.500 -0.186 0.000 0.714 229 K HN 0.526 nan 8.250 nan 0.000 0.443 230 Y N 0.244 120.533 120.300 -0.018 0.000 2.331 230 Y HA 0.408 4.954 4.550 -0.008 0.000 0.338 230 Y C -0.849 175.096 175.900 0.075 0.000 0.976 230 Y CA -1.315 56.802 58.100 0.027 0.000 1.137 230 Y CB 1.593 40.005 38.460 -0.080 0.000 1.172 230 Y HN 0.028 nan 8.280 nan 0.000 0.478 231 L N 4.987 126.377 121.223 0.277 0.000 2.333 231 L HA 0.512 4.847 4.340 -0.008 0.000 0.280 231 L C -1.179 175.940 176.870 0.415 0.000 1.004 231 L CA -0.660 54.298 54.840 0.197 0.000 0.820 231 L CB 1.242 43.237 42.059 -0.106 0.000 1.247 231 L HN 0.606 nan 8.230 nan 0.000 0.416 232 N N 2.169 121.087 118.700 0.364 0.000 2.399 232 N HA 0.505 5.241 4.740 -0.008 0.000 0.295 232 N C -0.699 175.104 175.510 0.490 0.000 1.048 232 N CA -0.686 52.622 53.050 0.430 0.000 0.886 232 N CB 1.402 40.095 38.487 0.344 0.000 1.185 232 N HN 0.736 nan 8.380 nan 0.000 0.487 233 S N 1.968 118.016 115.700 0.579 0.000 2.572 233 S HA 0.255 4.721 4.470 -0.008 0.000 0.279 233 S C -2.230 172.620 174.600 0.417 0.000 1.341 233 S CA -1.040 57.471 58.200 0.518 0.000 1.043 233 S CB 0.582 64.011 63.200 0.382 0.000 0.887 233 S HN 0.351 nan 8.310 nan 0.000 0.516 234 P HA 0.202 nan 4.420 nan 0.000 0.274 234 P C -0.356 176.986 177.300 0.069 0.000 1.256 234 P CA -0.502 62.681 63.100 0.138 0.000 0.795 234 P CB 0.381 32.141 31.700 0.100 0.000 1.038 235 E N -0.242 119.905 120.200 -0.088 0.000 2.384 235 E HA 0.182 4.528 4.350 -0.008 0.000 0.266 235 E C 0.380 176.908 176.600 -0.121 0.000 1.012 235 E CA 0.554 56.826 56.400 -0.213 0.000 0.901 235 E CB 0.448 30.035 29.700 -0.189 0.000 0.967 235 E HN 0.528 nan 8.360 nan 0.000 0.435 236 T N -0.801 113.640 114.554 -0.189 0.000 2.716 236 T HA 0.181 4.526 4.350 -0.008 0.000 0.286 236 T C 0.462 174.989 174.700 -0.288 0.000 1.052 236 T CA -0.832 61.180 62.100 -0.147 0.000 1.024 236 T CB 0.920 69.749 68.868 -0.066 0.000 1.349 236 T HN 0.181 nan 8.240 nan 0.000 0.525 237 D N 0.255 120.560 120.400 -0.159 0.000 2.264 237 D HA 0.000 4.635 4.640 -0.008 0.000 0.208 237 D C 1.704 177.928 176.300 -0.126 0.000 0.966 237 D CA 1.279 55.220 54.000 -0.099 0.000 0.864 237 D CB -0.110 40.665 40.800 -0.041 0.000 0.933 237 D HN 0.703 nan 8.370 nan 0.000 0.499 238 I N -4.118 116.332 120.570 -0.201 0.000 4.057 238 I HA 0.224 4.390 4.170 -0.008 0.000 0.334 238 I C -0.220 175.872 176.117 -0.041 0.000 1.308 238 I CA -0.303 60.887 61.300 -0.184 0.000 1.125 238 I CB 0.486 38.166 38.000 -0.533 0.000 1.034 238 I HN -0.298 nan 8.210 nan 0.000 0.401 239 F N 3.060 122.809 119.950 -0.336 0.000 2.610 239 F HA 0.539 5.060 4.527 -0.009 0.000 0.355 239 F C -1.350 174.243 175.800 -0.346 0.000 1.140 239 F CA -1.335 56.518 58.000 -0.245 0.000 1.037 239 F CB 0.555 39.448 39.000 -0.178 0.000 1.287 239 F HN 0.013 nan 8.300 nan 0.000 0.457 240 H N 5.141 124.177 119.070 -0.057 0.000 2.587 240 H HA 0.337 4.888 4.556 -0.008 0.000 0.325 240 H C 0.784 175.975 175.328 -0.228 0.000 1.012 240 H CA -0.532 55.393 56.048 -0.204 0.000 1.213 240 H CB 1.741 31.457 29.762 -0.076 0.000 1.431 240 H HN 0.536 nan 8.280 nan 0.000 0.492 241 K N 2.152 122.377 120.400 -0.292 0.000 2.283 241 K HA -0.068 4.247 4.320 -0.008 0.000 0.202 241 K C 1.978 178.637 176.600 0.097 0.000 1.048 241 K CA 1.000 57.214 56.287 -0.121 0.000 0.948 241 K CB 0.263 32.661 32.500 -0.170 0.000 0.742 241 K HN 0.750 nan 8.250 nan 0.000 0.458 242 G N 1.549 110.346 108.800 -0.004 0.000 2.650 242 G HA2 -0.184 3.771 3.960 -0.008 0.000 0.214 242 G HA3 -0.184 3.771 3.960 -0.008 0.000 0.214 242 G C 1.110 175.820 174.900 -0.316 0.000 1.136 242 G CA 0.001 44.991 45.100 -0.183 0.000 0.789 242 G HN 0.323 nan 8.290 nan 0.000 0.536 243 R N -0.806 119.682 120.500 -0.021 0.000 2.565 243 R HA 0.334 4.669 4.340 -0.008 0.000 0.347 243 R C -0.366 176.052 176.300 0.197 0.000 1.010 243 R CA -0.327 55.791 56.100 0.031 0.000 1.126 243 R CB 0.347 30.655 30.300 0.015 0.000 1.331 243 R HN 0.123 nan 8.270 nan 0.000 0.552 244 Q N 1.209 121.195 119.800 0.310 0.000 2.413 244 Q HA 0.512 4.847 4.340 -0.008 0.000 0.276 244 Q C -1.070 175.083 176.000 0.256 0.000 1.099 244 Q CA -0.739 55.233 55.803 0.282 0.000 0.814 244 Q CB 3.149 32.080 28.738 0.321 0.000 1.379 244 Q HN 0.124 nan 8.270 nan 0.000 0.436 245 L N 1.823 123.135 121.223 0.148 0.000 2.376 245 L HA 0.380 4.715 4.340 -0.008 0.000 0.275 245 L C -0.783 176.161 176.870 0.122 0.000 0.987 245 L CA -1.006 53.866 54.840 0.054 0.000 0.828 245 L CB 1.451 43.490 42.059 -0.034 0.000 1.249 245 L HN 0.593 nan 8.230 nan 0.000 0.409 246 Y N 2.888 123.217 120.300 0.048 0.000 2.620 246 Y HA 0.310 4.855 4.550 -0.008 0.000 0.330 246 Y C 1.272 177.232 175.900 0.099 0.000 1.186 246 Y CA 1.675 59.820 58.100 0.076 0.000 1.467 246 Y CB 0.958 39.462 38.460 0.072 0.000 1.262 246 Y HN 0.811 nan 8.280 nan 0.000 0.550 247 G N 3.938 112.548 108.800 -0.316 0.000 2.234 247 G HA2 -0.351 3.605 3.960 -0.008 0.000 0.235 247 G HA3 -0.351 3.605 3.960 -0.008 0.000 0.235 247 G C 0.627 175.530 174.900 0.004 0.000 0.997 247 G CA 0.363 45.431 45.100 -0.054 0.000 0.623 247 G HN 0.744 nan 8.290 nan 0.000 0.514 248 L N 0.211 121.441 121.223 0.011 0.000 2.056 248 L HA 0.198 4.533 4.340 -0.008 0.000 0.207 248 L C 2.343 179.224 176.870 0.018 0.000 1.078 248 L CA 2.781 57.633 54.840 0.020 0.000 0.749 248 L CB -0.849 41.229 42.059 0.032 0.000 0.901 248 L HN 0.456 nan 8.230 nan 0.000 0.433 249 Y N 0.775 121.027 120.300 -0.080 0.000 2.097 249 Y HA -0.301 4.245 4.550 -0.007 0.000 0.282 249 Y C 2.336 178.170 175.900 -0.110 0.000 1.152 249 Y CA 2.292 60.338 58.100 -0.090 0.000 1.136 249 Y CB -0.319 38.075 38.460 -0.109 0.000 0.975 249 Y HN 0.329 nan 8.280 nan 0.000 0.498 250 E N 0.361 120.417 120.200 -0.240 0.000 2.077 250 E HA -0.161 4.184 4.350 -0.008 0.000 0.193 250 E C 2.368 178.790 176.600 -0.297 0.000 0.989 250 E CA 1.464 57.631 56.400 -0.388 0.000 0.800 250 E CB -0.550 28.930 29.700 -0.367 0.000 0.746 250 E HN 0.576 nan 8.360 nan 0.000 0.452 251 A N 0.664 123.391 122.820 -0.156 0.000 1.898 251 A HA -0.214 4.101 4.320 -0.008 0.000 0.216 251 A C 2.008 179.523 177.584 -0.116 0.000 1.181 251 A CA 1.319 53.305 52.037 -0.084 0.000 0.620 251 A CB -0.370 18.629 19.000 -0.001 0.000 0.819 251 A HN 0.180 nan 8.150 nan 0.000 0.442 252 Q N -0.837 118.876 119.800 -0.145 0.000 2.369 252 Q HA -0.107 4.228 4.340 -0.008 0.000 0.206 252 Q C 1.822 177.700 176.000 -0.203 0.000 0.963 252 Q CA 0.710 56.430 55.803 -0.137 0.000 0.894 252 Q CB -0.018 28.666 28.738 -0.089 0.000 0.965 252 Q HN 0.594 nan 8.270 nan 0.000 0.475 253 Q N 0.385 119.985 119.800 -0.333 0.000 2.230 253 Q HA -0.106 4.229 4.340 -0.008 0.000 0.202 253 Q C 1.123 177.002 176.000 -0.201 0.000 0.963 253 Q CA 0.954 56.561 55.803 -0.328 0.000 0.866 253 Q CB 0.146 28.583 28.738 -0.501 0.000 0.931 253 Q HN 0.401 nan 8.270 nan 0.000 0.452 254 D N 0.483 120.781 120.400 -0.169 0.000 2.123 254 D HA -0.035 4.600 4.640 -0.008 0.000 0.200 254 D C 0.466 176.719 176.300 -0.079 0.000 0.976 254 D CA 0.904 54.839 54.000 -0.108 0.000 0.831 254 D CB 0.214 40.966 40.800 -0.080 0.000 0.974 254 D HN 0.098 nan 8.370 nan 0.000 0.469 255 N N -1.493 117.162 118.700 -0.076 0.000 2.635 255 N HA 0.199 4.934 4.740 -0.008 0.000 0.260 255 N C -0.435 175.042 175.510 -0.055 0.000 1.078 255 N CA -0.181 52.835 53.050 -0.057 0.000 1.012 255 N CB 1.420 39.882 38.487 -0.042 0.000 1.677 255 N HN -0.149 nan 8.380 nan 0.000 0.514 256 A N 2.621 125.413 122.820 -0.048 0.000 2.168 256 A HA 0.057 4.373 4.320 -0.008 0.000 0.215 256 A C 0.205 177.773 177.584 -0.027 0.000 1.152 256 A CA 1.017 53.031 52.037 -0.038 0.000 0.716 256 A CB -0.110 18.872 19.000 -0.030 0.000 0.794 256 A HN 0.674 nan 8.150 nan 0.000 0.465 257 E N 0.901 121.084 120.200 -0.027 0.000 3.303 257 E HA 0.222 4.567 4.350 -0.008 0.000 0.215 257 E C -2.735 173.844 176.600 -0.034 0.000 1.181 257 E CA -2.140 54.246 56.400 -0.023 0.000 0.998 257 E CB 0.808 30.497 29.700 -0.018 0.000 1.312 257 E HN 0.307 nan 8.360 nan 0.000 0.412 258 P HA -0.085 nan 4.420 nan 0.000 0.267 258 P C 0.465 177.713 177.300 -0.087 0.000 1.200 258 P CA 0.030 63.093 63.100 -0.061 0.000 0.772 258 P CB 0.720 32.394 31.700 -0.045 0.000 0.855 259 N N 2.935 121.556 118.700 -0.133 0.000 2.309 259 N HA -0.136 4.599 4.740 -0.008 0.000 0.182 259 N C 0.523 175.935 175.510 -0.163 0.000 1.018 259 N CA 0.903 53.872 53.050 -0.136 0.000 0.876 259 N CB 0.169 38.567 38.487 -0.149 0.000 0.972 259 N HN 0.594 nan 8.380 nan 0.000 0.434 260 R N -1.338 119.015 120.500 -0.245 0.000 2.712 260 R HA 0.555 4.891 4.340 -0.008 0.000 0.272 260 R C -1.833 174.370 176.300 -0.162 0.000 1.032 260 R CA -0.843 55.132 56.100 -0.209 0.000 0.874 260 R CB 0.873 31.031 30.300 -0.237 0.000 1.256 260 R HN -0.028 nan 8.270 nan 0.000 0.468 261 L N 1.528 122.715 121.223 -0.059 0.000 2.386 261 L HA 0.545 4.881 4.340 -0.008 0.000 0.271 261 L C -1.273 175.633 176.870 0.060 0.000 0.993 261 L CA -1.298 53.573 54.840 0.051 0.000 0.819 261 L CB 2.267 44.301 42.059 -0.041 0.000 1.294 261 L HN 0.539 nan 8.230 nan 0.000 0.414 262 L N 3.799 125.112 121.223 0.150 0.000 2.298 262 L HA 0.506 4.841 4.340 -0.008 0.000 0.284 262 L C -0.716 176.115 176.870 -0.064 0.000 1.013 262 L CA -0.292 54.572 54.840 0.041 0.000 0.824 262 L CB 1.658 43.787 42.059 0.115 0.000 1.221 262 L HN 0.258 nan 8.230 nan 0.000 0.418 263 V N 6.374 126.197 119.914 -0.153 0.000 2.408 263 V HA 0.404 4.519 4.120 -0.008 0.000 0.267 263 V C 0.286 176.232 176.094 -0.248 0.000 1.047 263 V CA -0.269 61.915 62.300 -0.193 0.000 0.937 263 V CB 0.960 32.644 31.823 -0.231 0.000 0.999 263 V HN 0.637 nan 8.190 nan 0.000 0.472 264 V N 2.044 121.842 119.914 -0.193 0.000 3.096 264 V HA 0.563 4.678 4.120 -0.008 0.000 0.319 264 V C 0.881 176.854 176.094 -0.201 0.000 1.103 264 V CA -0.591 61.584 62.300 -0.207 0.000 1.016 264 V CB 1.811 33.544 31.823 -0.150 0.000 1.090 264 V HN 0.693 nan 8.190 nan 0.000 0.449 265 E N 1.560 121.643 120.200 -0.195 0.000 2.107 265 E HA 0.182 4.528 4.350 -0.008 0.000 0.191 265 E C 0.910 177.389 176.600 -0.201 0.000 0.982 265 E CA 1.280 57.584 56.400 -0.160 0.000 0.809 265 E CB 0.124 29.758 29.700 -0.110 0.000 0.756 265 E HN 0.940 nan 8.360 nan 0.000 0.459 266 G N -0.685 107.944 108.800 -0.285 0.000 2.605 266 G HA2 0.297 4.252 3.960 -0.008 0.000 0.296 266 G HA3 0.297 4.252 3.960 -0.008 0.000 0.296 266 G C 0.005 174.621 174.900 -0.473 0.000 1.304 266 G CA -0.613 44.214 45.100 -0.455 0.000 0.941 266 G HN 0.149 nan 8.290 nan 0.000 0.475 267 Y N -0.829 119.118 120.300 -0.587 0.000 2.333 267 Y HA -0.045 4.500 4.550 -0.008 0.000 0.290 267 Y C 2.510 177.976 175.900 -0.722 0.000 1.144 267 Y CA 1.032 58.617 58.100 -0.858 0.000 1.228 267 Y CB -0.461 37.035 38.460 -1.608 0.000 0.985 267 Y HN 0.207 nan 8.280 nan 0.000 0.542 268 M N 0.899 120.009 119.600 -0.816 0.000 2.229 268 M HA -0.167 4.309 4.480 -0.008 0.000 0.264 268 M C 1.291 177.403 176.300 -0.314 0.000 1.063 268 M CA 1.388 56.383 55.300 -0.508 0.000 1.114 268 M CB -0.834 31.456 32.600 -0.517 0.000 1.387 268 M HN 0.406 nan 8.290 nan 0.000 0.420 269 D N 0.414 120.616 120.400 -0.330 0.000 2.117 269 D HA -0.097 4.538 4.640 -0.008 0.000 0.197 269 D C 2.262 178.449 176.300 -0.188 0.000 0.987 269 D CA 1.096 54.955 54.000 -0.235 0.000 0.829 269 D CB -0.247 40.420 40.800 -0.222 0.000 0.961 269 D HN 0.173 nan 8.370 nan 0.000 0.460 270 V N 1.221 121.040 119.914 -0.158 0.000 2.287 270 V HA -0.230 3.885 4.120 -0.008 0.000 0.248 270 V C 2.751 178.771 176.094 -0.123 0.000 1.053 270 V CA 1.217 63.476 62.300 -0.069 0.000 1.027 270 V CB -0.553 31.335 31.823 0.108 0.000 0.646 270 V HN 0.047 nan 8.190 nan 0.000 0.447 271 V N 0.190 119.940 119.914 -0.273 0.000 2.295 271 V HA -0.234 3.881 4.120 -0.008 0.000 0.246 271 V C 2.698 178.765 176.094 -0.046 0.000 1.049 271 V CA 2.004 64.110 62.300 -0.322 0.000 1.024 271 V CB -1.186 30.482 31.823 -0.258 0.000 0.648 271 V HN 0.558 nan 8.190 nan 0.000 0.447 272 A N -0.270 122.518 122.820 -0.053 0.000 1.902 272 A HA -0.151 4.165 4.320 -0.008 0.000 0.217 272 A C 2.223 179.825 177.584 0.031 0.000 1.181 272 A CA 1.744 53.786 52.037 0.008 0.000 0.623 272 A CB -0.561 18.404 19.000 -0.057 0.000 0.818 272 A HN 0.502 nan 8.150 nan 0.000 0.443 273 L N -0.835 120.340 121.223 -0.081 0.000 2.083 273 L HA -0.198 4.137 4.340 -0.008 0.000 0.209 273 L C 3.065 179.928 176.870 -0.012 0.000 1.083 273 L CA 0.978 55.746 54.840 -0.120 0.000 0.752 273 L CB -0.484 41.436 42.059 -0.232 0.000 0.899 273 L HN 0.448 nan 8.230 nan 0.000 0.433 274 A N -0.471 122.387 122.820 0.062 0.000 1.933 274 A HA -0.273 4.042 4.320 -0.008 0.000 0.218 274 A C 2.206 179.846 177.584 0.094 0.000 1.175 274 A CA 1.740 53.855 52.037 0.131 0.000 0.628 274 A CB -0.467 18.760 19.000 0.377 0.000 0.814 274 A HN 0.396 nan 8.150 nan 0.000 0.444 275 Q N -0.952 118.905 119.800 0.096 0.000 2.124 275 Q HA -0.152 4.183 4.340 -0.008 0.000 0.202 275 Q C 0.839 176.752 176.000 -0.144 0.000 0.977 275 Q CA 1.751 57.551 55.803 -0.005 0.000 0.850 275 Q CB -0.554 28.189 28.738 0.009 0.000 0.901 275 Q HN 0.715 nan 8.270 nan 0.000 0.429 276 Y N -0.734 119.530 120.300 -0.059 0.000 2.495 276 Y HA 0.314 4.859 4.550 -0.008 0.000 0.293 276 Y C 1.292 177.157 175.900 -0.058 0.000 1.186 276 Y CA 0.409 58.466 58.100 -0.072 0.000 1.266 276 Y CB 0.292 38.677 38.460 -0.126 0.000 1.101 276 Y HN 0.285 nan 8.280 nan 0.000 0.517 277 G N 0.642 109.459 108.800 0.029 0.000 2.148 277 G HA2 -0.308 3.647 3.960 -0.008 0.000 0.254 277 G HA3 -0.308 3.647 3.960 -0.008 0.000 0.254 277 G C 0.062 174.977 174.900 0.025 0.000 0.981 277 G CA -0.009 45.107 45.100 0.025 0.000 0.670 277 G HN 0.359 nan 8.290 nan 0.000 0.528 278 I N 1.500 122.043 120.570 -0.044 0.000 2.307 278 I HA 0.255 4.420 4.170 -0.008 0.000 0.287 278 I C 0.333 176.291 176.117 -0.265 0.000 1.054 278 I CA -0.589 60.573 61.300 -0.231 0.000 1.218 278 I CB 0.824 38.611 38.000 -0.354 0.000 1.398 278 I HN -0.008 nan 8.210 nan 0.000 0.475 279 N N 5.634 124.267 118.700 -0.112 0.000 2.320 279 N HA 0.071 4.806 4.740 -0.008 0.000 0.237 279 N C -0.128 175.418 175.510 0.060 0.000 1.129 279 N CA 0.163 53.212 53.050 -0.002 0.000 0.854 279 N CB 0.415 38.927 38.487 0.042 0.000 1.083 279 N HN 0.648 nan 8.380 nan 0.000 0.504 280 Y N -2.225 118.093 120.300 0.030 0.000 2.738 280 Y HA 0.634 5.179 4.550 -0.008 0.000 0.249 280 Y C 0.232 176.138 175.900 0.009 0.000 1.153 280 Y CA -1.279 56.826 58.100 0.007 0.000 1.165 280 Y CB -0.355 38.100 38.460 -0.008 0.000 1.235 280 Y HN -0.118 nan 8.280 nan 0.000 0.559 281 A N 1.575 124.329 122.820 -0.110 0.000 2.316 281 A HA 0.799 5.114 4.320 -0.008 0.000 0.284 281 A C -0.075 177.524 177.584 0.024 0.000 1.115 281 A CA 0.018 52.019 52.037 -0.061 0.000 0.812 281 A CB 0.714 19.646 19.000 -0.113 0.000 1.064 281 A HN 0.749 nan 8.150 nan 0.000 0.489 282 V N -2.258 117.661 119.914 0.008 0.000 3.159 282 V HA 0.997 5.112 4.120 -0.008 0.000 0.308 282 V C -0.315 175.777 176.094 -0.002 0.000 1.190 282 V CA -0.344 61.977 62.300 0.035 0.000 1.037 282 V CB 1.278 33.102 31.823 0.001 0.000 1.060 282 V HN 2.096 nan 8.190 nan 0.000 0.437 283 A N 1.433 124.279 122.820 0.044 0.000 2.520 283 A HA 0.900 5.216 4.320 -0.008 0.000 0.298 283 A C -0.235 177.328 177.584 -0.034 0.000 1.051 283 A CA -0.037 51.985 52.037 -0.026 0.000 0.690 283 A CB 1.642 20.627 19.000 -0.025 0.000 1.281 283 A HN 2.172 nan 8.150 nan 0.000 0.402 284 S N 1.502 117.126 115.700 -0.128 0.000 2.592 284 S HA 0.432 4.897 4.470 -0.008 0.000 0.271 284 S C 0.510 175.136 174.600 0.042 0.000 1.326 284 S CA -0.567 57.566 58.200 -0.112 0.000 1.024 284 S CB 0.525 63.638 63.200 -0.146 0.000 0.921 284 S HN 0.611 nan 8.310 nan 0.000 0.527 285 L N 1.777 123.077 121.223 0.129 0.000 2.599 285 L HA 0.247 4.582 4.340 -0.008 0.000 0.230 285 L C 1.364 178.304 176.870 0.116 0.000 1.141 285 L CA 0.758 55.697 54.840 0.166 0.000 0.877 285 L CB -1.894 40.320 42.059 0.259 0.000 1.009 285 L HN 0.973 nan 8.230 nan 0.000 0.447 286 G N -1.307 107.553 108.800 0.100 0.000 2.753 286 G HA2 0.344 4.299 3.960 -0.008 0.000 0.285 286 G HA3 0.344 4.299 3.960 -0.008 0.000 0.285 286 G C 0.447 175.390 174.900 0.072 0.000 1.344 286 G CA -0.067 45.084 45.100 0.085 0.000 1.050 286 G HN 0.015 nan 8.290 nan 0.000 0.532 287 T N -0.081 114.520 114.554 0.078 0.000 3.107 287 T HA 0.285 4.631 4.350 -0.008 0.000 0.249 287 T C 0.943 175.716 174.700 0.123 0.000 1.096 287 T CA 0.668 62.819 62.100 0.086 0.000 1.012 287 T CB -0.268 68.648 68.868 0.079 0.000 0.977 287 T HN 0.717 nan 8.240 nan 0.000 0.527 288 S N 0.235 116.016 115.700 0.135 0.000 2.661 288 S HA 0.583 5.049 4.470 -0.008 0.000 0.285 288 S C -0.829 173.897 174.600 0.210 0.000 1.138 288 S CA -0.724 57.576 58.200 0.167 0.000 0.855 288 S CB 2.023 65.308 63.200 0.141 0.000 1.136 288 S HN -0.047 nan 8.310 nan 0.000 0.484 289 T N 2.744 117.437 114.554 0.231 0.000 2.756 289 T HA 0.582 4.927 4.350 -0.008 0.000 0.290 289 T C 0.392 175.245 174.700 0.255 0.000 0.985 289 T CA -0.399 61.887 62.100 0.311 0.000 0.955 289 T CB 0.831 69.819 68.868 0.199 0.000 0.930 289 T HN 0.915 nan 8.240 nan 0.000 0.451 290 T N 0.449 115.129 114.554 0.211 0.000 2.824 290 T HA 0.593 4.939 4.350 -0.008 0.000 0.277 290 T C 1.806 176.477 174.700 -0.047 0.000 0.975 290 T CA -0.390 61.683 62.100 -0.046 0.000 0.966 290 T CB 0.867 69.554 68.868 -0.302 0.000 1.054 290 T HN 0.433 nan 8.240 nan 0.000 0.533 291 A N 0.347 123.127 122.820 -0.067 0.000 1.933 291 A HA -0.049 4.266 4.320 -0.008 0.000 0.218 291 A C 2.013 179.430 177.584 -0.278 0.000 1.175 291 A CA 1.524 53.468 52.037 -0.154 0.000 0.628 291 A CB -1.026 17.947 19.000 -0.045 0.000 0.814 291 A HN 0.884 nan 8.150 nan 0.000 0.444 292 D N -0.773 119.491 120.400 -0.227 0.000 2.144 292 D HA -0.119 4.516 4.640 -0.008 0.000 0.199 292 D C 1.644 177.874 176.300 -0.116 0.000 0.984 292 D CA 1.423 55.304 54.000 -0.198 0.000 0.834 292 D CB -0.514 40.167 40.800 -0.198 0.000 0.955 292 D HN 0.751 nan 8.370 nan 0.000 0.465 293 H N 0.019 119.051 119.070 -0.063 0.000 2.353 293 H HA -0.067 4.484 4.556 -0.008 0.000 0.300 293 H C 2.127 177.401 175.328 -0.089 0.000 1.090 293 H CA 0.371 56.388 56.048 -0.053 0.000 1.327 293 H CB 0.241 29.986 29.762 -0.027 0.000 1.383 293 H HN 0.066 nan 8.280 nan 0.000 0.508 294 I N 1.208 121.794 120.570 0.027 0.000 2.208 294 I HA -0.275 3.890 4.170 -0.008 0.000 0.245 294 I C 2.117 178.227 176.117 -0.010 0.000 1.097 294 I CA 1.527 62.821 61.300 -0.011 0.000 1.363 294 I CB -1.025 36.997 38.000 0.037 0.000 1.051 294 I HN 0.441 nan 8.210 nan 0.000 0.413 295 Q N -0.131 119.600 119.800 -0.115 0.000 2.119 295 Q HA -0.200 4.135 4.340 -0.008 0.000 0.201 295 Q C 2.278 178.282 176.000 0.007 0.000 0.972 295 Q CA 1.059 56.824 55.803 -0.063 0.000 0.847 295 Q CB -0.202 28.442 28.738 -0.156 0.000 0.903 295 Q HN 0.293 nan 8.270 nan 0.000 0.433 296 L N 0.647 121.867 121.223 -0.005 0.000 2.017 296 L HA -0.178 4.157 4.340 -0.008 0.000 0.208 296 L C 1.959 178.820 176.870 -0.015 0.000 1.073 296 L CA 1.634 56.481 54.840 0.012 0.000 0.745 296 L CB -0.527 41.559 42.059 0.045 0.000 0.894 296 L HN 0.205 nan 8.230 nan 0.000 0.432 297 L N -1.966 119.209 121.223 -0.080 0.000 1.994 297 L HA -0.242 4.093 4.340 -0.008 0.000 0.208 297 L C 2.305 179.054 176.870 -0.201 0.000 1.071 297 L CA 1.545 56.262 54.840 -0.205 0.000 0.745 297 L CB -0.591 41.235 42.059 -0.388 0.000 0.892 297 L HN 0.158 nan 8.230 nan 0.000 0.431 298 F N -0.587 119.358 119.950 -0.008 0.000 2.661 298 F HA -0.026 4.496 4.527 -0.008 0.000 0.298 298 F C 2.485 178.283 175.800 -0.003 0.000 1.137 298 F CA 0.215 58.212 58.000 -0.005 0.000 1.454 298 F CB -0.082 38.923 39.000 0.008 0.000 1.103 298 F HN -0.053 nan 8.300 nan 0.000 0.577 299 R N -0.150 120.431 120.500 0.136 0.000 2.119 299 R HA -0.002 4.333 4.340 -0.008 0.000 0.222 299 R C 2.288 178.621 176.300 0.054 0.000 1.088 299 R CA 1.053 57.203 56.100 0.082 0.000 0.984 299 R CB -0.363 29.967 30.300 0.051 0.000 0.884 299 R HN 0.234 nan 8.270 nan 0.000 0.447 300 A N 0.086 122.925 122.820 0.033 0.000 1.984 300 A HA 0.028 4.343 4.320 -0.008 0.000 0.214 300 A C 1.153 178.743 177.584 0.011 0.000 1.173 300 A CA 0.986 53.029 52.037 0.009 0.000 0.673 300 A CB 0.390 19.382 19.000 -0.014 0.000 0.830 300 A HN 0.231 nan 8.150 nan 0.000 0.453 301 T N -2.379 112.191 114.554 0.027 0.000 2.816 301 T HA 0.375 4.720 4.350 -0.008 0.000 0.299 301 T C -0.700 174.088 174.700 0.147 0.000 1.230 301 T CA -0.633 61.488 62.100 0.035 0.000 1.007 301 T CB 1.087 69.938 68.868 -0.028 0.000 1.289 301 T HN 0.102 nan 8.240 nan 0.000 0.508 302 N N 2.061 120.839 118.700 0.130 0.000 2.205 302 N HA 0.149 4.884 4.740 -0.008 0.000 0.201 302 N C -0.432 175.220 175.510 0.236 0.000 1.128 302 N CA 0.021 53.197 53.050 0.210 0.000 0.867 302 N CB 0.243 38.781 38.487 0.084 0.000 0.996 302 N HN 0.448 nan 8.380 nan 0.000 0.503 303 N N 0.832 119.610 118.700 0.130 0.000 2.576 303 N HA 0.196 4.931 4.740 -0.008 0.000 0.269 303 N C -1.738 173.755 175.510 -0.027 0.000 1.058 303 N CA -0.200 52.888 53.050 0.063 0.000 0.860 303 N CB 1.093 39.575 38.487 -0.009 0.000 1.249 303 N HN -0.334 nan 8.380 nan 0.000 0.525 304 V N 4.671 124.556 119.914 -0.048 0.000 2.448 304 V HA 0.556 4.671 4.120 -0.008 0.000 0.295 304 V C 0.108 176.088 176.094 -0.190 0.000 1.025 304 V CA -0.650 61.523 62.300 -0.210 0.000 0.859 304 V CB 1.539 33.060 31.823 -0.504 0.000 0.988 304 V HN 0.491 nan 8.190 nan 0.000 0.431 305 I N 3.786 124.243 120.570 -0.187 0.000 2.389 305 I HA 0.384 4.549 4.170 -0.008 0.000 0.288 305 I C -0.406 175.539 176.117 -0.287 0.000 0.999 305 I CA -0.247 60.916 61.300 -0.227 0.000 1.129 305 I CB 1.654 39.569 38.000 -0.140 0.000 1.288 305 I HN 0.513 nan 8.210 nan 0.000 0.444 306 C N 5.351 124.404 119.300 -0.413 0.000 2.347 306 C HA 0.336 4.791 4.460 -0.008 0.000 0.353 306 C C 0.441 175.108 174.990 -0.538 0.000 1.273 306 C CA -0.650 58.098 59.018 -0.449 0.000 1.861 306 C CB 0.229 27.773 27.740 -0.326 0.000 2.420 306 C HN 0.837 nan 8.230 nan 0.000 0.542 307 C N 5.874 124.793 119.300 -0.636 0.000 2.281 307 C HA 0.674 5.130 4.460 -0.008 0.000 0.323 307 C C -0.902 173.693 174.990 -0.657 0.000 1.270 307 C CA -0.512 58.211 59.018 -0.492 0.000 1.559 307 C CB -1.156 26.440 27.740 -0.240 0.000 2.239 307 C HN 0.854 nan 8.230 nan 0.000 0.488 308 Y N 4.220 124.408 120.300 -0.188 0.000 2.341 308 Y HA 0.372 4.918 4.550 -0.008 0.000 0.337 308 Y C 0.852 176.777 175.900 0.041 0.000 1.014 308 Y CA -0.413 57.658 58.100 -0.048 0.000 1.111 308 Y CB 0.830 39.300 38.460 0.015 0.000 1.194 308 Y HN 0.625 nan 8.280 nan 0.000 0.462 309 D N 1.206 121.708 120.400 0.169 0.000 2.362 309 D HA 0.054 4.690 4.640 -0.008 0.000 0.238 309 D C 0.643 177.050 176.300 0.178 0.000 1.212 309 D CA 0.177 54.252 54.000 0.125 0.000 0.902 309 D CB 0.814 41.659 40.800 0.074 0.000 1.180 309 D HN 0.857 nan 8.370 nan 0.000 0.445 310 G N 0.764 109.643 108.800 0.130 0.000 3.213 310 G HA2 0.316 4.271 3.960 -0.008 0.000 0.263 310 G HA3 0.316 4.271 3.960 -0.008 0.000 0.263 310 G C -0.583 174.374 174.900 0.095 0.000 0.829 310 G CA -0.321 44.854 45.100 0.125 0.000 1.983 310 G HN 0.459 nan 8.290 nan 0.000 0.616 311 D N -1.392 119.074 120.400 0.110 0.000 2.609 311 D HA 0.163 4.798 4.640 -0.008 0.000 0.239 311 D C 0.894 177.241 176.300 0.079 0.000 1.229 311 D CA -1.140 52.906 54.000 0.077 0.000 0.808 311 D CB 0.925 41.764 40.800 0.066 0.000 1.448 311 D HN -0.022 nan 8.370 nan 0.000 0.433 312 R N 0.299 120.827 120.500 0.048 0.000 2.127 312 R HA -0.054 4.281 4.340 -0.008 0.000 0.238 312 R C 1.942 178.273 176.300 0.052 0.000 1.134 312 R CA 1.786 57.906 56.100 0.033 0.000 0.975 312 R CB -0.404 29.904 30.300 0.013 0.000 0.865 312 R HN 0.577 nan 8.270 nan 0.000 0.447 313 A N -0.009 122.851 122.820 0.066 0.000 1.940 313 A HA -0.108 4.207 4.320 -0.008 0.000 0.219 313 A C 2.273 179.924 177.584 0.112 0.000 1.176 313 A CA 1.767 53.852 52.037 0.080 0.000 0.631 313 A CB -1.144 17.903 19.000 0.078 0.000 0.814 313 A HN 0.549 nan 8.150 nan 0.000 0.446 314 G N -0.450 108.442 108.800 0.155 0.000 2.446 314 G HA2 -0.243 3.712 3.960 -0.008 0.000 0.217 314 G HA3 -0.243 3.712 3.960 -0.008 0.000 0.217 314 G C 1.764 176.741 174.900 0.129 0.000 1.168 314 G CA 0.894 46.140 45.100 0.243 0.000 0.771 314 G HN 0.587 nan 8.290 nan 0.000 0.551 315 R N 0.282 120.871 120.500 0.147 0.000 2.092 315 R HA -0.025 4.310 4.340 -0.008 0.000 0.231 315 R C 2.149 178.522 176.300 0.122 0.000 1.119 315 R CA 1.261 57.432 56.100 0.119 0.000 0.970 315 R CB -0.269 30.004 30.300 -0.046 0.000 0.864 315 R HN 0.251 nan 8.270 nan 0.000 0.440 316 D N 0.915 121.366 120.400 0.084 0.000 2.097 316 D HA -0.115 4.520 4.640 -0.008 0.000 0.195 316 D C 1.857 178.233 176.300 0.127 0.000 0.989 316 D CA 1.548 55.613 54.000 0.109 0.000 0.827 316 D CB -0.239 40.609 40.800 0.080 0.000 0.966 316 D HN 0.215 nan 8.370 nan 0.000 0.456 317 A N 1.053 123.901 122.820 0.047 0.000 1.933 317 A HA -0.024 4.292 4.320 -0.008 0.000 0.218 317 A C 2.310 179.817 177.584 -0.129 0.000 1.175 317 A CA 2.091 54.149 52.037 0.035 0.000 0.628 317 A CB -0.645 18.443 19.000 0.147 0.000 0.814 317 A HN 0.230 nan 8.150 nan 0.000 0.444 318 A N -1.006 121.490 122.820 -0.541 0.000 1.883 318 A HA -0.211 4.104 4.320 -0.008 0.000 0.217 318 A C 2.131 179.845 177.584 0.216 0.000 1.186 318 A CA 1.416 53.159 52.037 -0.490 0.000 0.624 318 A CB -1.008 17.646 19.000 -0.577 0.000 0.822 318 A HN 0.861 nan 8.150 nan 0.000 0.444 319 W N 0.872 122.301 121.300 0.216 0.000 2.335 319 W HA -0.203 4.452 4.660 -0.008 0.000 0.311 319 W C 2.292 178.874 176.519 0.105 0.000 1.213 319 W CA 1.924 59.354 57.345 0.142 0.000 1.274 319 W CB -0.284 29.173 29.460 -0.005 0.000 1.148 319 W HN 0.335 nan 8.180 nan 0.000 0.498 320 R N 0.178 120.750 120.500 0.119 0.000 2.091 320 R HA -0.168 4.167 4.340 -0.008 0.000 0.238 320 R C 2.497 178.804 176.300 0.012 0.000 1.136 320 R CA 1.810 57.928 56.100 0.030 0.000 0.959 320 R CB -0.953 29.420 30.300 0.122 0.000 0.856 320 R HN 0.172 nan 8.270 nan 0.000 0.437 321 A N 1.732 124.631 122.820 0.131 0.000 1.902 321 A HA -0.152 4.163 4.320 -0.008 0.000 0.217 321 A C 2.117 179.828 177.584 0.211 0.000 1.181 321 A CA 1.000 53.172 52.037 0.224 0.000 0.623 321 A CB -0.601 18.634 19.000 0.392 0.000 0.818 321 A HN 0.263 nan 8.150 nan 0.000 0.443 322 L N 0.116 121.445 121.223 0.177 0.000 1.989 322 L HA -0.194 4.141 4.340 -0.008 0.000 0.211 322 L C 2.187 178.952 176.870 -0.176 0.000 1.071 322 L CA 2.635 57.516 54.840 0.068 0.000 0.749 322 L CB -1.280 40.638 42.059 -0.234 0.000 0.890 322 L HN 0.538 nan 8.230 nan 0.000 0.431 323 E N -0.689 119.236 120.200 -0.458 0.000 2.085 323 E HA -0.259 4.086 4.350 -0.008 0.000 0.194 323 E C 1.968 178.506 176.600 -0.104 0.000 0.994 323 E CA 2.036 58.220 56.400 -0.360 0.000 0.801 323 E CB -0.102 29.358 29.700 -0.400 0.000 0.743 323 E HN 0.643 nan 8.360 nan 0.000 0.453 324 T N -0.778 113.769 114.554 -0.012 0.000 2.951 324 T HA 0.033 4.378 4.350 -0.008 0.000 0.268 324 T C 1.814 176.642 174.700 0.214 0.000 1.073 324 T CA 1.054 63.215 62.100 0.101 0.000 1.134 324 T CB 0.044 68.980 68.868 0.114 0.000 0.884 324 T HN 0.139 nan 8.240 nan 0.000 0.479 325 A N 0.811 123.754 122.820 0.204 0.000 2.072 325 A HA 0.341 4.657 4.320 -0.008 0.000 0.216 325 A C 2.290 180.004 177.584 0.215 0.000 1.156 325 A CA 0.519 52.742 52.037 0.311 0.000 0.701 325 A CB -0.623 18.559 19.000 0.303 0.000 0.816 325 A HN 0.570 nan 8.150 nan 0.000 0.458 326 L N -0.286 120.975 121.223 0.063 0.000 2.021 326 L HA -0.172 4.163 4.340 -0.008 0.000 0.215 326 L C -0.644 176.154 176.870 -0.120 0.000 1.074 326 L CA 1.659 56.483 54.840 -0.025 0.000 0.760 326 L CB -1.451 40.564 42.059 -0.073 0.000 0.889 326 L HN 0.237 nan 8.230 nan 0.000 0.433 327 P HA -0.141 nan 4.420 nan 0.000 0.230 327 P C 0.444 177.332 177.300 -0.687 0.000 1.158 327 P CA 1.336 64.107 63.100 -0.548 0.000 0.769 327 P CB -0.037 31.192 31.700 -0.784 0.000 0.807 328 Y N -2.827 117.477 120.300 0.007 0.000 2.531 328 Y HA 0.265 4.810 4.550 -0.008 0.000 0.249 328 Y C 1.058 176.907 175.900 -0.084 0.000 1.168 328 Y CA -0.393 57.705 58.100 -0.004 0.000 1.226 328 Y CB -0.001 38.500 38.460 0.067 0.000 1.177 328 Y HN -0.186 nan 8.280 nan 0.000 0.527 329 M N 2.513 122.099 119.600 -0.022 0.000 3.213 329 M HA 0.145 4.620 4.480 -0.008 0.000 0.275 329 M C 0.251 176.486 176.300 -0.109 0.000 1.424 329 M CA -0.084 55.156 55.300 -0.100 0.000 1.561 329 M CB -1.339 31.238 32.600 -0.038 0.000 1.109 329 M HN 0.167 nan 8.290 nan 0.000 0.552 330 T N -1.810 112.662 114.554 -0.136 0.000 2.828 330 T HA 0.271 4.616 4.350 -0.008 0.000 0.290 330 T C 0.206 174.835 174.700 -0.118 0.000 1.019 330 T CA -0.889 61.149 62.100 -0.102 0.000 1.031 330 T CB 1.171 69.990 68.868 -0.081 0.000 1.001 330 T HN 0.375 nan 8.240 nan 0.000 0.531 331 D N 0.649 121.003 120.400 -0.076 0.000 2.455 331 D HA 0.392 5.027 4.640 -0.008 0.000 0.241 331 D C 1.488 177.741 176.300 -0.079 0.000 1.138 331 D CA 1.509 55.468 54.000 -0.067 0.000 0.877 331 D CB 0.599 41.375 40.800 -0.040 0.000 1.187 331 D HN 1.021 nan 8.370 nan 0.000 0.451 332 G N 2.511 111.264 108.800 -0.079 0.000 2.232 332 G HA2 -0.261 3.694 3.960 -0.008 0.000 0.226 332 G HA3 -0.261 3.694 3.960 -0.008 0.000 0.226 332 G C 0.399 175.245 174.900 -0.090 0.000 0.996 332 G CA -0.426 44.633 45.100 -0.068 0.000 0.626 332 G HN 0.501 nan 8.290 nan 0.000 0.509 333 R N 0.852 121.244 120.500 -0.180 0.000 2.254 333 R HA 0.547 4.882 4.340 -0.008 0.000 0.318 333 R C -0.044 176.168 176.300 -0.147 0.000 1.031 333 R CA -0.261 55.650 56.100 -0.315 0.000 0.905 333 R CB 1.123 30.895 30.300 -0.880 0.000 1.050 333 R HN 0.351 nan 8.270 nan 0.000 0.456 334 Q N 3.417 123.256 119.800 0.065 0.000 2.333 334 Q HA 0.343 4.678 4.340 -0.008 0.000 0.268 334 Q C -1.639 174.495 176.000 0.223 0.000 1.007 334 Q CA -0.899 54.964 55.803 0.099 0.000 0.810 334 Q CB 1.401 30.175 28.738 0.061 0.000 1.264 334 Q HN 0.337 nan 8.270 nan 0.000 0.452 335 L N 4.407 125.732 121.223 0.169 0.000 2.349 335 L HA 0.587 4.923 4.340 -0.008 0.000 0.278 335 L C -1.381 175.437 176.870 -0.087 0.000 0.996 335 L CA -0.022 54.867 54.840 0.081 0.000 0.825 335 L CB 1.552 43.720 42.059 0.182 0.000 1.243 335 L HN 0.652 nan 8.230 nan 0.000 0.412 336 R N 3.825 124.161 120.500 -0.273 0.000 2.854 336 R HA 0.643 4.978 4.340 -0.008 0.000 0.271 336 R C -1.590 174.363 176.300 -0.579 0.000 0.994 336 R CA -0.644 55.323 56.100 -0.222 0.000 0.945 336 R CB 2.017 32.280 30.300 -0.061 0.000 1.194 336 R HN 0.429 nan 8.270 nan 0.000 0.476 337 F N 1.728 121.612 119.950 -0.110 0.000 2.460 337 F HA 0.427 4.950 4.527 -0.008 0.000 0.341 337 F C 0.133 175.688 175.800 -0.408 0.000 1.130 337 F CA -0.607 57.193 58.000 -0.332 0.000 0.962 337 F CB 1.717 40.379 39.000 -0.565 0.000 1.171 337 F HN 0.150 nan 8.300 nan 0.000 0.436 338 M N 5.127 124.512 119.600 -0.359 0.000 2.149 338 M HA 0.544 5.019 4.480 -0.008 0.000 0.342 338 M C -1.894 174.151 176.300 -0.424 0.000 1.068 338 M CA -0.356 54.771 55.300 -0.288 0.000 0.991 338 M CB 0.827 33.288 32.600 -0.231 0.000 1.596 338 M HN 0.497 nan 8.290 nan 0.000 0.439 339 F N 5.590 125.574 119.950 0.056 0.000 2.402 339 F HA 0.445 4.967 4.527 -0.008 0.000 0.355 339 F C -0.242 175.579 175.800 0.035 0.000 1.123 339 F CA -0.674 57.371 58.000 0.075 0.000 1.021 339 F CB 1.067 40.108 39.000 0.068 0.000 1.160 339 F HN 0.436 nan 8.300 nan 0.000 0.451 340 L N 4.359 125.688 121.223 0.177 0.000 2.472 340 L HA 0.312 4.647 4.340 -0.008 0.000 0.260 340 L C -1.989 174.954 176.870 0.122 0.000 1.209 340 L CA -1.929 52.976 54.840 0.109 0.000 0.817 340 L CB 0.194 42.311 42.059 0.097 0.000 1.106 340 L HN 0.316 nan 8.230 nan 0.000 0.479 341 P HA -0.038 nan 4.420 nan 0.000 0.267 341 P C -1.145 176.196 177.300 0.068 0.000 1.200 341 P CA -0.300 62.840 63.100 0.068 0.000 0.772 341 P CB 0.168 31.898 31.700 0.051 0.000 0.855 342 D N 1.449 121.882 120.400 0.055 0.000 2.493 342 D HA 0.076 4.711 4.640 -0.008 0.000 0.240 342 D C 1.137 177.462 176.300 0.041 0.000 1.142 342 D CA 0.541 54.571 54.000 0.049 0.000 0.872 342 D CB -0.052 40.769 40.800 0.035 0.000 1.173 342 D HN 0.720 nan 8.370 nan 0.000 0.467 343 G N 2.003 110.828 108.800 0.042 0.000 2.176 343 G HA2 -0.232 3.723 3.960 -0.008 0.000 0.253 343 G HA3 -0.232 3.723 3.960 -0.008 0.000 0.253 343 G C 0.048 174.966 174.900 0.030 0.000 0.979 343 G CA 0.084 45.203 45.100 0.033 0.000 0.641 343 G HN 0.636 nan 8.290 nan 0.000 0.530 344 E N 1.238 121.461 120.200 0.039 0.000 2.222 344 E HA 0.553 4.898 4.350 -0.008 0.000 0.272 344 E C -0.297 176.323 176.600 0.033 0.000 0.982 344 E CA -0.042 56.379 56.400 0.033 0.000 0.842 344 E CB 1.748 31.477 29.700 0.048 0.000 1.144 344 E HN 0.566 nan 8.360 nan 0.000 0.397 345 D N -0.413 119.992 120.400 0.008 0.000 2.533 345 D HA 0.331 4.966 4.640 -0.008 0.000 0.247 345 D C -2.316 173.971 176.300 -0.022 0.000 1.056 345 D CA -1.901 52.092 54.000 -0.011 0.000 1.054 345 D CB 0.806 41.575 40.800 -0.052 0.000 1.400 345 D HN -0.085 nan 8.370 nan 0.000 0.533 346 P HA -0.136 nan 4.420 nan 0.000 0.215 346 P C 0.815 177.957 177.300 -0.264 0.000 1.153 346 P CA 1.233 64.261 63.100 -0.119 0.000 0.853 346 P CB 0.126 31.748 31.700 -0.129 0.000 0.788 347 D N -0.724 119.553 120.400 -0.206 0.000 2.106 347 D HA -0.167 4.468 4.640 -0.008 0.000 0.191 347 D C 1.857 178.038 176.300 -0.199 0.000 0.997 347 D CA 2.476 56.356 54.000 -0.201 0.000 0.834 347 D CB -0.806 39.910 40.800 -0.139 0.000 0.956 347 D HN 0.167 nan 8.370 nan 0.000 0.448 348 T N -1.134 113.342 114.554 -0.130 0.000 2.857 348 T HA -0.086 4.260 4.350 -0.008 0.000 0.266 348 T C 2.366 176.994 174.700 -0.119 0.000 1.048 348 T CA 0.728 62.767 62.100 -0.102 0.000 1.139 348 T CB -0.625 68.215 68.868 -0.048 0.000 0.874 348 T HN 0.178 nan 8.240 nan 0.000 0.455 349 L N 0.474 121.641 121.223 -0.094 0.000 2.072 349 L HA 0.081 4.417 4.340 -0.008 0.000 0.205 349 L C 2.780 179.577 176.870 -0.121 0.000 1.079 349 L CA 1.081 55.902 54.840 -0.031 0.000 0.752 349 L CB -0.465 41.667 42.059 0.123 0.000 0.906 349 L HN 0.248 nan 8.230 nan 0.000 0.436 350 V N 0.288 119.982 119.914 -0.366 0.000 2.626 350 V HA -0.254 3.861 4.120 -0.008 0.000 0.252 350 V C 2.535 178.216 176.094 -0.689 0.000 1.067 350 V CA 1.540 63.491 62.300 -0.581 0.000 1.081 350 V CB -0.418 30.857 31.823 -0.912 0.000 0.686 350 V HN 0.473 nan 8.190 nan 0.000 0.468 351 R N -0.201 119.898 120.500 -0.668 0.000 2.148 351 R HA -0.083 4.252 4.340 -0.008 0.000 0.227 351 R C 2.180 178.363 176.300 -0.194 0.000 1.103 351 R CA 1.311 57.087 56.100 -0.539 0.000 0.983 351 R CB -0.209 29.923 30.300 -0.280 0.000 0.874 351 R HN 0.482 nan 8.270 nan 0.000 0.451 352 K N 0.383 120.702 120.400 -0.135 0.000 2.365 352 K HA -0.075 4.240 4.320 -0.008 0.000 0.197 352 K C 1.281 177.876 176.600 -0.009 0.000 1.042 352 K CA 1.131 57.392 56.287 -0.043 0.000 0.987 352 K CB 0.361 32.849 32.500 -0.021 0.000 0.779 352 K HN 0.391 nan 8.250 nan 0.000 0.484 353 E N -0.655 119.538 120.200 -0.011 0.000 2.603 353 E HA 0.187 4.532 4.350 -0.008 0.000 0.224 353 E C 0.450 177.088 176.600 0.063 0.000 0.896 353 E CA -0.096 56.328 56.400 0.041 0.000 1.224 353 E CB 0.760 30.503 29.700 0.071 0.000 1.206 353 E HN 0.079 nan 8.360 nan 0.000 0.576 354 G N 2.371 111.195 108.800 0.041 0.000 2.746 354 G HA2 -0.329 3.626 3.960 -0.008 0.000 0.685 354 G HA3 -0.329 3.626 3.960 -0.008 0.000 0.685 354 G C 0.176 175.155 174.900 0.133 0.000 1.350 354 G CA -0.029 45.142 45.100 0.119 0.000 0.837 354 G HN 0.172 nan 8.290 nan 0.000 0.564 355 K N -0.007 120.488 120.400 0.158 0.000 2.032 355 K HA -0.144 4.171 4.320 -0.008 0.000 0.209 355 K C 2.251 178.956 176.600 0.177 0.000 1.048 355 K CA 2.165 58.549 56.287 0.162 0.000 0.927 355 K CB -0.233 32.350 32.500 0.138 0.000 0.712 355 K HN 0.638 nan 8.250 nan 0.000 0.441 356 E N -0.241 120.038 120.200 0.131 0.000 2.051 356 E HA -0.210 4.135 4.350 -0.008 0.000 0.192 356 E C 1.798 178.461 176.600 0.104 0.000 0.991 356 E CA 1.169 57.633 56.400 0.107 0.000 0.799 356 E CB -0.160 29.587 29.700 0.077 0.000 0.748 356 E HN 0.458 nan 8.360 nan 0.000 0.449 357 A N 0.407 123.292 122.820 0.109 0.000 1.898 357 A HA -0.156 4.159 4.320 -0.008 0.000 0.216 357 A C 1.994 179.640 177.584 0.104 0.000 1.181 357 A CA 1.158 53.249 52.037 0.090 0.000 0.620 357 A CB -0.868 18.183 19.000 0.084 0.000 0.819 357 A HN 0.479 nan 8.150 nan 0.000 0.442 358 F N 0.914 120.868 119.950 0.008 0.000 2.134 358 F HA -0.149 4.373 4.527 -0.008 0.000 0.299 358 F C 2.257 178.067 175.800 0.018 0.000 1.097 358 F CA 2.154 60.152 58.000 -0.003 0.000 1.264 358 F CB -0.143 38.841 39.000 -0.026 0.000 1.001 358 F HN 0.356 nan 8.300 nan 0.000 0.479 359 E N -0.264 120.037 120.200 0.168 0.000 2.150 359 E HA -0.150 4.195 4.350 -0.008 0.000 0.193 359 E C 2.291 178.896 176.600 0.008 0.000 0.985 359 E CA 0.780 57.241 56.400 0.100 0.000 0.814 359 E CB -0.312 29.486 29.700 0.164 0.000 0.752 359 E HN 0.476 nan 8.360 nan 0.000 0.466 360 A N 1.581 124.404 122.820 0.006 0.000 1.930 360 A HA -0.166 4.150 4.320 -0.008 0.000 0.217 360 A C 2.092 179.644 177.584 -0.054 0.000 1.175 360 A CA 1.161 53.192 52.037 -0.011 0.000 0.627 360 A CB -0.360 18.645 19.000 0.008 0.000 0.815 360 A HN 0.071 nan 8.150 nan 0.000 0.443 361 R N -0.854 119.578 120.500 -0.113 0.000 2.096 361 R HA -0.085 4.251 4.340 -0.008 0.000 0.235 361 R C 2.139 178.319 176.300 -0.199 0.000 1.127 361 R CA 1.670 57.668 56.100 -0.170 0.000 0.968 361 R CB -0.322 29.811 30.300 -0.277 0.000 0.861 361 R HN 0.564 nan 8.270 nan 0.000 0.440 362 M N 0.669 120.123 119.600 -0.242 0.000 2.159 362 M HA -0.130 4.345 4.480 -0.008 0.000 0.263 362 M C 0.983 177.232 176.300 -0.085 0.000 1.063 362 M CA 1.654 56.846 55.300 -0.179 0.000 1.110 362 M CB 0.183 32.715 32.600 -0.114 0.000 1.374 362 M HN 0.027 nan 8.290 nan 0.000 0.411 363 E N -0.040 120.128 120.200 -0.054 0.000 2.502 363 E HA -0.051 4.294 4.350 -0.008 0.000 0.194 363 E C 1.140 177.733 176.600 -0.011 0.000 1.062 363 E CA 0.459 56.844 56.400 -0.025 0.000 0.867 363 E CB 0.027 29.720 29.700 -0.012 0.000 0.888 363 E HN 0.586 nan 8.360 nan 0.000 0.510 364 Q N -0.375 119.414 119.800 -0.018 0.000 2.247 364 Q HA 0.248 4.583 4.340 -0.008 0.000 0.204 364 Q C 0.326 176.342 176.000 0.026 0.000 0.872 364 Q CA -0.243 55.565 55.803 0.008 0.000 0.951 364 Q CB 0.553 29.294 28.738 0.005 0.000 1.099 364 Q HN 0.080 nan 8.270 nan 0.000 0.501 365 A N 1.043 123.864 122.820 0.002 0.000 2.507 365 A HA 0.142 4.458 4.320 -0.008 0.000 0.235 365 A C 0.281 177.920 177.584 0.092 0.000 1.070 365 A CA -0.085 51.962 52.037 0.016 0.000 0.768 365 A CB 0.104 19.076 19.000 -0.047 0.000 1.011 365 A HN 0.401 nan 8.150 nan 0.000 0.502 366 M N 2.600 122.300 119.600 0.167 0.000 2.200 366 M HA 0.253 4.729 4.480 -0.008 0.000 0.355 366 M C -2.189 174.290 176.300 0.298 0.000 1.283 366 M CA -1.713 53.742 55.300 0.258 0.000 1.124 366 M CB 0.734 33.555 32.600 0.368 0.000 1.625 366 M HN 0.349 nan 8.290 nan 0.000 0.463 367 P HA -0.047 nan 4.420 nan 0.000 0.268 367 P C 0.453 177.993 177.300 0.401 0.000 1.208 367 P CA -0.033 63.228 63.100 0.268 0.000 0.777 367 P CB 0.499 32.329 31.700 0.218 0.000 0.875 368 L N 1.991 123.454 121.223 0.400 0.000 2.013 368 L HA -0.252 4.083 4.340 -0.008 0.000 0.212 368 L C 2.338 179.411 176.870 0.338 0.000 1.073 368 L CA 2.281 57.407 54.840 0.475 0.000 0.753 368 L CB -0.760 41.519 42.059 0.367 0.000 0.890 368 L HN 0.370 nan 8.230 nan 0.000 0.432 369 S N -0.659 115.235 115.700 0.324 0.000 2.370 369 S HA -0.214 4.251 4.470 -0.008 0.000 0.226 369 S C 2.091 176.920 174.600 0.381 0.000 1.033 369 S CA 1.330 59.743 58.200 0.354 0.000 1.011 369 S CB -0.360 63.177 63.200 0.562 0.000 0.852 369 S HN 0.652 nan 8.310 nan 0.000 0.457 370 A N 0.526 123.571 122.820 0.376 0.000 1.902 370 A HA 0.003 4.318 4.320 -0.008 0.000 0.217 370 A C 1.987 179.769 177.584 0.331 0.000 1.181 370 A CA 1.612 53.857 52.037 0.347 0.000 0.623 370 A CB -1.047 18.134 19.000 0.301 0.000 0.818 370 A HN 0.660 nan 8.150 nan 0.000 0.443 371 F N 0.316 120.366 119.950 0.166 0.000 2.146 371 F HA -0.099 4.423 4.527 -0.008 0.000 0.298 371 F C 1.807 177.637 175.800 0.051 0.000 1.096 371 F CA 1.316 59.359 58.000 0.070 0.000 1.275 371 F CB -0.520 38.412 39.000 -0.112 0.000 1.008 371 F HN 0.206 nan 8.300 nan 0.000 0.480 372 L N -0.110 121.027 121.223 -0.143 0.000 1.970 372 L HA -0.218 4.117 4.340 -0.008 0.000 0.212 372 L C 2.230 178.917 176.870 -0.305 0.000 1.071 372 L CA 2.160 56.832 54.840 -0.280 0.000 0.751 372 L CB -1.313 40.480 42.059 -0.442 0.000 0.889 372 L HN 0.146 nan 8.230 nan 0.000 0.432 373 F N -0.130 119.826 119.950 0.009 0.000 2.186 373 F HA -0.135 4.388 4.527 -0.008 0.000 0.299 373 F C 2.282 178.050 175.800 -0.052 0.000 1.090 373 F CA 1.508 59.499 58.000 -0.015 0.000 1.307 373 F CB -0.607 38.398 39.000 0.009 0.000 1.019 373 F HN 0.259 nan 8.300 nan 0.000 0.489 374 N N -0.395 118.371 118.700 0.110 0.000 2.223 374 N HA -0.162 4.573 4.740 -0.008 0.000 0.185 374 N C 1.717 177.169 175.510 -0.097 0.000 1.016 374 N CA 1.284 54.356 53.050 0.037 0.000 0.863 374 N CB -0.156 38.392 38.487 0.101 0.000 0.983 374 N HN 0.118 nan 8.380 nan 0.000 0.429 375 S N 0.414 115.963 115.700 -0.251 0.000 2.436 375 S HA 0.107 4.572 4.470 -0.008 0.000 0.228 375 S C 1.844 176.196 174.600 -0.412 0.000 1.014 375 S CA 0.502 58.442 58.200 -0.434 0.000 0.950 375 S CB 0.146 62.887 63.200 -0.766 0.000 0.784 375 S HN 0.242 nan 8.310 nan 0.000 0.504 376 L N 0.327 121.388 121.223 -0.270 0.000 2.253 376 L HA 0.133 4.468 4.340 -0.008 0.000 0.205 376 L C 2.367 179.181 176.870 -0.093 0.000 1.078 376 L CA 0.389 55.111 54.840 -0.197 0.000 0.805 376 L CB -0.413 41.583 42.059 -0.104 0.000 0.963 376 L HN 0.258 nan 8.230 nan 0.000 0.459 377 M N 0.393 119.980 119.600 -0.022 0.000 2.082 377 M HA -0.141 4.334 4.480 -0.008 0.000 0.258 377 M C -0.164 176.112 176.300 -0.039 0.000 1.069 377 M CA 2.148 57.447 55.300 -0.003 0.000 1.102 377 M CB -2.133 30.484 32.600 0.029 0.000 1.336 377 M HN 0.064 nan 8.290 nan 0.000 0.404 378 P HA -0.138 nan 4.420 nan 0.000 0.222 378 P C 1.378 178.632 177.300 -0.076 0.000 1.147 378 P CA 1.105 64.164 63.100 -0.068 0.000 0.790 378 P CB -0.266 31.385 31.700 -0.082 0.000 0.780 379 Q N 0.177 119.920 119.800 -0.095 0.000 2.451 379 Q HA 0.059 4.394 4.340 -0.008 0.000 0.206 379 Q C 0.117 176.076 176.000 -0.067 0.000 0.947 379 Q CA 0.220 55.967 55.803 -0.095 0.000 0.937 379 Q CB 0.160 28.818 28.738 -0.132 0.000 1.025 379 Q HN 0.124 nan 8.270 nan 0.000 0.511 380 V N -2.038 117.845 119.914 -0.052 0.000 2.823 380 V HA 0.443 4.558 4.120 -0.008 0.000 0.312 380 V C -0.956 175.119 176.094 -0.031 0.000 1.072 380 V CA -1.283 60.995 62.300 -0.038 0.000 0.937 380 V CB 1.911 33.717 31.823 -0.028 0.000 1.013 380 V HN -0.074 nan 8.190 nan 0.000 0.430 381 D N 2.681 123.065 120.400 -0.027 0.000 2.428 381 D HA 0.322 4.957 4.640 -0.008 0.000 0.221 381 D C 0.463 176.750 176.300 -0.021 0.000 1.123 381 D CA -0.333 53.653 54.000 -0.024 0.000 0.869 381 D CB 1.457 42.243 40.800 -0.022 0.000 1.032 381 D HN 0.487 nan 8.370 nan 0.000 0.506 382 L N 3.115 124.326 121.223 -0.021 0.000 2.622 382 L HA -0.033 4.302 4.340 -0.008 0.000 0.233 382 L C 2.226 179.084 176.870 -0.020 0.000 1.156 382 L CA 0.841 55.669 54.840 -0.021 0.000 0.866 382 L CB -0.618 41.426 42.059 -0.025 0.000 0.980 382 L HN 0.471 nan 8.230 nan 0.000 0.448 383 S N -2.989 112.700 115.700 -0.019 0.000 2.527 383 S HA 0.015 4.480 4.470 -0.008 0.000 0.222 383 S C 1.013 175.604 174.600 -0.016 0.000 0.985 383 S CA 0.283 58.472 58.200 -0.017 0.000 0.921 383 S CB -0.776 62.414 63.200 -0.016 0.000 0.772 383 S HN 0.491 nan 8.310 nan 0.000 0.529 384 T N -1.153 113.391 114.554 -0.016 0.000 2.925 384 T HA 0.532 4.877 4.350 -0.008 0.000 0.285 384 T C -2.008 172.683 174.700 -0.014 0.000 1.021 384 T CA -2.030 60.062 62.100 -0.014 0.000 1.042 384 T CB 1.725 70.585 68.868 -0.014 0.000 1.037 384 T HN -0.116 nan 8.240 nan 0.000 0.481 385 P HA -0.045 nan 4.420 nan 0.000 0.217 385 P C 0.665 177.959 177.300 -0.010 0.000 1.150 385 P CA 1.104 64.198 63.100 -0.011 0.000 0.832 385 P CB 0.101 31.795 31.700 -0.010 0.000 0.787 386 D N -0.432 119.961 120.400 -0.011 0.000 2.277 386 D HA -0.033 4.602 4.640 -0.008 0.000 0.208 386 D C 2.262 178.554 176.300 -0.012 0.000 0.962 386 D CA 1.266 55.259 54.000 -0.011 0.000 0.865 386 D CB -0.902 39.891 40.800 -0.011 0.000 0.939 386 D HN 0.223 nan 8.370 nan 0.000 0.510 387 G N 0.821 109.612 108.800 -0.014 0.000 2.396 387 G HA2 -0.211 3.745 3.960 -0.008 0.000 0.214 387 G HA3 -0.211 3.745 3.960 -0.008 0.000 0.214 387 G C 1.729 176.622 174.900 -0.012 0.000 1.166 387 G CA 0.046 45.137 45.100 -0.016 0.000 0.793 387 G HN 0.175 nan 8.290 nan 0.000 0.533 388 R N 0.579 121.072 120.500 -0.012 0.000 2.073 388 R HA -0.017 4.318 4.340 -0.008 0.000 0.234 388 R C 2.997 179.295 176.300 -0.004 0.000 1.134 388 R CA 1.299 57.394 56.100 -0.009 0.000 0.952 388 R CB -0.423 29.870 30.300 -0.012 0.000 0.850 388 R HN 0.337 nan 8.270 nan 0.000 0.433 389 A N 1.208 124.025 122.820 -0.005 0.000 1.930 389 A HA -0.189 4.126 4.320 -0.008 0.000 0.217 389 A C 2.132 179.716 177.584 -0.000 0.000 1.175 389 A CA 1.509 53.544 52.037 -0.002 0.000 0.627 389 A CB -0.355 18.642 19.000 -0.004 0.000 0.815 389 A HN 0.153 nan 8.150 nan 0.000 0.443 390 R N -0.411 120.086 120.500 -0.005 0.000 2.092 390 R HA -0.059 4.276 4.340 -0.008 0.000 0.231 390 R C 1.804 178.102 176.300 -0.003 0.000 1.119 390 R CA 1.576 57.671 56.100 -0.008 0.000 0.970 390 R CB -0.779 29.512 30.300 -0.016 0.000 0.864 390 R HN 0.404 nan 8.270 nan 0.000 0.440 391 L N 0.012 121.238 121.223 0.005 0.000 2.056 391 L HA -0.025 4.310 4.340 -0.008 0.000 0.207 391 L C 2.165 179.060 176.870 0.041 0.000 1.078 391 L CA 2.018 56.872 54.840 0.024 0.000 0.749 391 L CB -1.046 41.034 42.059 0.036 0.000 0.901 391 L HN 0.248 nan 8.230 nan 0.000 0.433 392 S N -1.326 114.393 115.700 0.032 0.000 2.359 392 S HA -0.212 4.254 4.470 -0.008 0.000 0.224 392 S C 1.850 176.467 174.600 0.029 0.000 1.035 392 S CA 1.901 60.122 58.200 0.035 0.000 1.018 392 S CB -0.393 62.819 63.200 0.020 0.000 0.876 392 S HN 0.671 nan 8.310 nan 0.000 0.448 393 T N 2.291 116.855 114.554 0.017 0.000 2.833 393 T HA 0.038 4.383 4.350 -0.008 0.000 0.269 393 T C 1.674 176.383 174.700 0.015 0.000 1.054 393 T CA 1.027 63.135 62.100 0.012 0.000 1.135 393 T CB -0.225 68.646 68.868 0.005 0.000 0.869 393 T HN 0.287 nan 8.240 nan 0.000 0.466 394 L N 0.238 121.469 121.223 0.014 0.000 2.095 394 L HA 0.111 4.447 4.340 -0.008 0.000 0.204 394 L C 2.911 179.800 176.870 0.032 0.000 1.080 394 L CA 1.047 55.896 54.840 0.015 0.000 0.759 394 L CB -0.440 41.612 42.059 -0.012 0.000 0.914 394 L HN 0.218 nan 8.230 nan 0.000 0.439 395 A N -0.402 122.440 122.820 0.037 0.000 1.943 395 A HA 0.032 4.348 4.320 -0.008 0.000 0.213 395 A C 2.195 179.796 177.584 0.029 0.000 1.181 395 A CA 0.445 52.501 52.037 0.031 0.000 0.653 395 A CB -0.398 18.652 19.000 0.084 0.000 0.833 395 A HN 0.256 nan 8.150 nan 0.000 0.451 396 L N -0.171 121.074 121.223 0.037 0.000 2.042 396 L HA -0.126 4.209 4.340 -0.008 0.000 0.210 396 L C -0.579 176.300 176.870 0.015 0.000 1.076 396 L CA 1.523 56.380 54.840 0.029 0.000 0.749 396 L CB -1.340 40.735 42.059 0.027 0.000 0.893 396 L HN 0.245 nan 8.230 nan 0.000 0.432 397 P HA -0.153 nan 4.420 nan 0.000 0.220 397 P C 1.759 179.057 177.300 -0.004 0.000 1.148 397 P CA 1.316 64.420 63.100 0.006 0.000 0.803 397 P CB 0.100 31.808 31.700 0.013 0.000 0.782 398 L N -1.654 119.567 121.223 -0.004 0.000 2.102 398 L HA -0.034 4.301 4.340 -0.008 0.000 0.202 398 L C 2.417 179.264 176.870 -0.038 0.000 1.076 398 L CA 1.029 55.850 54.840 -0.031 0.000 0.761 398 L CB -0.761 41.276 42.059 -0.037 0.000 0.921 398 L HN -0.129 nan 8.230 nan 0.000 0.444 399 I N 0.196 120.753 120.570 -0.022 0.000 2.286 399 I HA -0.274 3.891 4.170 -0.008 0.000 0.248 399 I C 2.718 178.833 176.117 -0.003 0.000 1.115 399 I CA 1.577 62.874 61.300 -0.004 0.000 1.392 399 I CB -0.280 37.736 38.000 0.027 0.000 1.065 399 I HN 0.340 nan 8.210 nan 0.000 0.418 400 S N 0.146 115.842 115.700 -0.006 0.000 2.474 400 S HA -0.173 4.292 4.470 -0.008 0.000 0.235 400 S C 1.783 176.367 174.600 -0.028 0.000 0.997 400 S CA 0.647 58.840 58.200 -0.010 0.000 0.949 400 S CB -0.358 62.838 63.200 -0.007 0.000 0.766 400 S HN 0.525 nan 8.310 nan 0.000 0.517 401 Q N 0.681 120.456 119.800 -0.042 0.000 2.369 401 Q HA 0.151 4.486 4.340 -0.008 0.000 0.206 401 Q C -0.014 175.937 176.000 -0.082 0.000 0.963 401 Q CA 0.353 56.114 55.803 -0.070 0.000 0.894 401 Q CB -0.136 28.551 28.738 -0.086 0.000 0.965 401 Q HN 0.416 nan 8.270 nan 0.000 0.475 402 V N 3.812 123.693 119.914 -0.055 0.000 2.521 402 V HA -0.017 4.098 4.120 -0.008 0.000 0.286 402 V C -1.292 174.774 176.094 -0.046 0.000 1.034 402 V CA -0.546 61.725 62.300 -0.049 0.000 1.045 402 V CB 0.889 32.704 31.823 -0.014 0.000 0.974 402 V HN 0.201 nan 8.190 nan 0.000 0.480 403 P HA 0.072 nan 4.420 nan 0.000 0.230 403 P C 0.764 178.044 177.300 -0.033 0.000 1.168 403 P CA 0.416 63.486 63.100 -0.050 0.000 0.793 403 P CB 0.403 32.064 31.700 -0.064 0.000 0.851 404 G N 2.375 111.155 108.800 -0.033 0.000 2.360 404 G HA2 0.070 4.025 3.960 -0.008 0.000 0.279 404 G HA3 0.070 4.025 3.960 -0.008 0.000 0.279 404 G C 1.074 175.972 174.900 -0.003 0.000 1.189 404 G CA -0.197 44.889 45.100 -0.024 0.000 0.941 404 G HN 0.089 nan 8.290 nan 0.000 0.445 405 E N 2.142 122.342 120.200 0.000 0.000 2.150 405 E HA -0.128 4.217 4.350 -0.008 0.000 0.193 405 E C 1.615 178.233 176.600 0.030 0.000 0.985 405 E CA 1.519 57.927 56.400 0.014 0.000 0.814 405 E CB -0.666 29.040 29.700 0.009 0.000 0.752 405 E HN 0.343 nan 8.360 nan 0.000 0.466 406 T N 1.661 116.230 114.554 0.025 0.000 2.857 406 T HA -0.061 4.284 4.350 -0.008 0.000 0.266 406 T C 1.799 176.544 174.700 0.075 0.000 1.048 406 T CA 1.231 63.355 62.100 0.041 0.000 1.139 406 T CB -0.243 68.633 68.868 0.014 0.000 0.874 406 T HN 0.133 nan 8.240 nan 0.000 0.455 407 L N 1.232 122.488 121.223 0.055 0.000 2.109 407 L HA 0.159 4.494 4.340 -0.008 0.000 0.207 407 L C 2.443 179.404 176.870 0.150 0.000 1.086 407 L CA 1.613 56.511 54.840 0.098 0.000 0.760 407 L CB -0.490 41.597 42.059 0.046 0.000 0.910 407 L HN 0.015 nan 8.230 nan 0.000 0.437 408 R N -0.318 120.236 120.500 0.091 0.000 2.081 408 R HA -0.126 4.209 4.340 -0.008 0.000 0.235 408 R C 2.279 178.637 176.300 0.095 0.000 1.131 408 R CA 1.968 58.116 56.100 0.080 0.000 0.960 408 R CB -0.353 29.971 30.300 0.041 0.000 0.856 408 R HN 0.467 nan 8.270 nan 0.000 0.436 409 I N -0.182 120.446 120.570 0.096 0.000 2.315 409 I HA -0.285 3.881 4.170 -0.008 0.000 0.248 409 I C 2.172 178.360 176.117 0.118 0.000 1.117 409 I CA 1.088 62.441 61.300 0.088 0.000 1.404 409 I CB -0.387 37.659 38.000 0.077 0.000 1.071 409 I HN 0.225 nan 8.210 nan 0.000 0.419 410 Y N 1.662 121.991 120.300 0.049 0.000 2.145 410 Y HA -0.231 4.314 4.550 -0.008 0.000 0.286 410 Y C 2.261 178.221 175.900 0.099 0.000 1.145 410 Y CA 1.666 59.804 58.100 0.063 0.000 1.148 410 Y CB -0.249 38.250 38.460 0.065 0.000 0.981 410 Y HN 0.007 nan 8.280 nan 0.000 0.507 411 L N -0.205 121.118 121.223 0.166 0.000 2.093 411 L HA -0.192 4.143 4.340 -0.008 0.000 0.208 411 L C 2.750 179.696 176.870 0.128 0.000 1.085 411 L CA 1.511 56.453 54.840 0.172 0.000 0.755 411 L CB -0.563 41.617 42.059 0.201 0.000 0.904 411 L HN 0.144 nan 8.230 nan 0.000 0.435 412 R N 0.100 120.645 120.500 0.074 0.000 2.081 412 R HA -0.190 4.146 4.340 -0.008 0.000 0.235 412 R C 2.326 178.618 176.300 -0.013 0.000 1.131 412 R CA 1.616 57.743 56.100 0.046 0.000 0.960 412 R CB -0.073 30.248 30.300 0.035 0.000 0.856 412 R HN 0.457 nan 8.270 nan 0.000 0.436 413 Q N -0.305 119.458 119.800 -0.063 0.000 2.079 413 Q HA -0.151 4.185 4.340 -0.008 0.000 0.200 413 Q C 1.948 177.830 176.000 -0.197 0.000 0.974 413 Q CA 1.189 56.924 55.803 -0.114 0.000 0.840 413 Q CB 0.045 28.713 28.738 -0.116 0.000 0.898 413 Q HN 0.355 nan 8.270 nan 0.000 0.430 414 E N 0.899 120.917 120.200 -0.303 0.000 2.051 414 E HA -0.191 4.154 4.350 -0.008 0.000 0.192 414 E C 2.105 178.424 176.600 -0.469 0.000 0.991 414 E CA 0.752 56.895 56.400 -0.428 0.000 0.799 414 E CB -0.333 29.073 29.700 -0.490 0.000 0.748 414 E HN 0.213 nan 8.360 nan 0.000 0.449 415 L N 1.150 122.224 121.223 -0.249 0.000 2.012 415 L HA -0.072 4.263 4.340 -0.008 0.000 0.210 415 L C 2.228 179.024 176.870 -0.122 0.000 1.073 415 L CA 2.463 57.227 54.840 -0.126 0.000 0.748 415 L CB -1.069 41.087 42.059 0.163 0.000 0.891 415 L HN 0.132 nan 8.230 nan 0.000 0.431 416 G N -0.787 107.959 108.800 -0.091 0.000 2.446 416 G HA2 -0.338 3.618 3.960 -0.008 0.000 0.217 416 G HA3 -0.338 3.618 3.960 -0.008 0.000 0.217 416 G C 1.411 176.251 174.900 -0.101 0.000 1.168 416 G CA 1.040 46.096 45.100 -0.074 0.000 0.771 416 G HN 0.626 nan 8.290 nan 0.000 0.551 417 N N 0.255 118.870 118.700 -0.141 0.000 2.205 417 N HA -0.091 4.644 4.740 -0.008 0.000 0.186 417 N C 2.003 177.425 175.510 -0.146 0.000 1.015 417 N CA 0.967 53.933 53.050 -0.140 0.000 0.862 417 N CB -0.089 38.299 38.487 -0.165 0.000 0.986 417 N HN 0.330 nan 8.380 nan 0.000 0.429 418 K N 0.361 120.645 120.400 -0.192 0.000 2.314 418 K HA 0.111 4.426 4.320 -0.008 0.000 0.198 418 K C 1.467 178.007 176.600 -0.100 0.000 1.045 418 K CA 0.356 56.543 56.287 -0.167 0.000 0.988 418 K CB 0.296 32.643 32.500 -0.254 0.000 0.783 418 K HN 0.155 nan 8.250 nan 0.000 0.484 419 L N -0.175 120.998 121.223 -0.082 0.000 2.509 419 L HA 0.126 4.461 4.340 -0.008 0.000 0.222 419 L C 0.934 177.779 176.870 -0.042 0.000 1.123 419 L CA 0.330 55.141 54.840 -0.048 0.000 0.856 419 L CB 0.034 42.074 42.059 -0.032 0.000 0.985 419 L HN 0.398 nan 8.230 nan 0.000 0.456 420 G N 1.339 110.109 108.800 -0.050 0.000 2.182 420 G HA2 -0.271 3.684 3.960 -0.008 0.000 0.248 420 G HA3 -0.271 3.684 3.960 -0.008 0.000 0.248 420 G C 0.025 174.905 174.900 -0.033 0.000 1.042 420 G CA -0.197 44.879 45.100 -0.040 0.000 0.775 420 G HN 0.285 nan 8.290 nan 0.000 0.501 421 I N 0.582 121.131 120.570 -0.036 0.000 2.321 421 I HA 0.311 4.476 4.170 -0.008 0.000 0.291 421 I C 1.726 177.825 176.117 -0.030 0.000 0.998 421 I CA -0.909 60.374 61.300 -0.028 0.000 1.227 421 I CB 1.237 39.223 38.000 -0.024 0.000 1.368 421 I HN 0.005 nan 8.210 nan 0.000 0.466 422 L N 3.659 124.867 121.223 -0.024 0.000 2.131 422 L HA 0.003 4.339 4.340 -0.008 0.000 0.206 422 L C 0.855 177.713 176.870 -0.020 0.000 1.087 422 L CA 0.958 55.784 54.840 -0.023 0.000 0.767 422 L CB -0.177 41.871 42.059 -0.018 0.000 0.917 422 L HN 0.601 nan 8.230 nan 0.000 0.441 423 D N 0.594 120.984 120.400 -0.016 0.000 2.499 423 D HA -0.010 4.626 4.640 -0.008 0.000 0.225 423 D C 0.703 176.995 176.300 -0.012 0.000 1.124 423 D CA -0.293 53.699 54.000 -0.012 0.000 0.938 423 D CB 0.513 41.308 40.800 -0.008 0.000 1.014 423 D HN 0.252 nan 8.370 nan 0.000 0.517 424 D N 1.195 121.586 120.400 -0.016 0.000 2.310 424 D HA -0.190 4.445 4.640 -0.008 0.000 0.212 424 D C 1.263 177.560 176.300 -0.004 0.000 0.965 424 D CA 0.449 54.441 54.000 -0.014 0.000 0.879 424 D CB 0.078 40.863 40.800 -0.024 0.000 0.921 424 D HN 0.321 nan 8.370 nan 0.000 0.510 425 S N 0.085 115.783 115.700 -0.002 0.000 2.442 425 S HA -0.194 4.272 4.470 -0.008 0.000 0.236 425 S C 1.913 176.514 174.600 0.002 0.000 1.007 425 S CA 0.549 58.751 58.200 0.002 0.000 0.965 425 S CB -0.095 63.106 63.200 0.002 0.000 0.773 425 S HN 0.068 nan 8.310 nan 0.000 0.504 426 Q N 1.014 120.814 119.800 -0.001 0.000 2.167 426 Q HA 0.198 4.533 4.340 -0.008 0.000 0.202 426 Q C 1.163 177.164 176.000 0.002 0.000 0.970 426 Q CA 0.483 56.286 55.803 -0.000 0.000 0.855 426 Q CB -0.630 28.106 28.738 -0.002 0.000 0.911 426 Q HN 0.609 nan 8.270 nan 0.000 0.438 427 L N 0.000 121.225 121.223 0.003 0.000 2.949 427 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 427 L CA 0.000 54.845 54.840 0.008 0.000 0.813 427 L CB 0.000 42.066 42.059 0.012 0.000 0.961 427 L HN 0.000 nan 8.230 nan 0.000 0.502