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 3b39_1_B DATA FIRST_RESID 109 DATA SEQUENCE NAHQRQTLYQ LMDGLNTFYQ QSLQQPVATS ARQYLEKRGL SHEVIARFAI DATA SEQUENCE GFAPPGWDNV LKRFGGNPEN RQSLIDAGML VTNDQGRSYD RFRERVMFPI DATA SEQUENCE RDKRGRVIGF GGRVLGNDTP KYLNSPETDI FHKGRQLYGL YEAQQDNAEP DATA SEQUENCE NRLLVVEGYM DVVALAQYGI NYAVASLGTS TTADHIQLLF RATNNVICCY DATA SEQUENCE DGDRAGRDAA WCALETALPY MTDGRQLRFM FLPDGEDPDT LVRKEGKEAF DATA SEQUENCE EARMEQAMPL SAFLFNSLMP QVDLSTPDGR ARLSTLALPL ISQVPGETLR DATA SEQUENCE IYLRQELGNK 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 109 N HA 0.000 nan 4.740 nan 0.000 0.220 109 N C 0.000 175.555 175.510 0.076 0.000 1.280 109 N CA 0.000 53.088 53.050 0.064 0.000 0.885 109 N CB 0.000 38.527 38.487 0.067 0.000 1.341 110 A N 0.272 123.144 122.820 0.087 0.000 1.969 110 A HA -0.164 4.153 4.320 -0.004 0.000 0.218 110 A C 1.777 179.422 177.584 0.102 0.000 1.169 110 A CA 1.624 53.718 52.037 0.093 0.000 0.635 110 A CB -0.910 18.142 19.000 0.087 0.000 0.810 110 A HN 0.782 nan 8.150 nan 0.000 0.445 111 H N -0.431 118.659 119.070 0.033 0.000 2.326 111 H HA -0.147 4.406 4.556 -0.005 0.000 0.301 111 H C 2.189 177.529 175.328 0.019 0.000 1.081 111 H CA 2.030 58.094 56.048 0.028 0.000 1.334 111 H CB -0.180 29.594 29.762 0.020 0.000 1.385 111 H HN 0.671 nan 8.280 nan 0.000 0.504 112 Q N 0.576 120.429 119.800 0.088 0.000 2.096 112 Q HA -0.151 4.186 4.340 -0.004 0.000 0.204 112 Q C 2.582 178.527 176.000 -0.091 0.000 0.982 112 Q CA 1.308 57.113 55.803 0.004 0.000 0.850 112 Q CB 0.074 28.838 28.738 0.044 0.000 0.901 112 Q HN 0.411 nan 8.270 nan 0.000 0.422 113 R N -0.182 120.277 120.500 -0.068 0.000 2.080 113 R HA -0.204 4.133 4.340 -0.004 0.000 0.236 113 R C 2.445 178.659 176.300 -0.143 0.000 1.137 113 R CA 1.722 57.729 56.100 -0.155 0.000 0.943 113 R CB -0.299 29.984 30.300 -0.029 0.000 0.846 113 R HN 0.251 nan 8.270 nan 0.000 0.431 114 Q N 0.384 120.204 119.800 0.034 0.000 2.096 114 Q HA -0.127 4.211 4.340 -0.004 0.000 0.204 114 Q C 1.782 177.765 176.000 -0.028 0.000 0.982 114 Q CA 2.260 58.130 55.803 0.111 0.000 0.850 114 Q CB -0.432 28.324 28.738 0.030 0.000 0.901 114 Q HN 0.223 nan 8.270 nan 0.000 0.422 115 T N 0.814 115.261 114.554 -0.179 0.000 2.720 115 T HA -0.133 4.214 4.350 -0.004 0.000 0.268 115 T C 1.707 176.337 174.700 -0.117 0.000 1.037 115 T CA 1.506 63.500 62.100 -0.176 0.000 1.144 115 T CB -0.281 68.449 68.868 -0.230 0.000 0.864 115 T HN 0.242 nan 8.240 nan 0.000 0.444 116 L N -0.646 120.479 121.223 -0.163 0.000 2.093 116 L HA -0.075 4.262 4.340 -0.004 0.000 0.208 116 L C 2.411 179.173 176.870 -0.180 0.000 1.085 116 L CA 1.304 56.026 54.840 -0.197 0.000 0.755 116 L CB -0.610 41.285 42.059 -0.273 0.000 0.904 116 L HN 0.242 nan 8.230 nan 0.000 0.435 117 Y N 0.394 120.638 120.300 -0.094 0.000 2.145 117 Y HA -0.293 4.254 4.550 -0.004 0.000 0.286 117 Y C 2.796 178.637 175.900 -0.099 0.000 1.145 117 Y CA 1.318 59.358 58.100 -0.100 0.000 1.148 117 Y CB -0.702 37.707 38.460 -0.086 0.000 0.981 117 Y HN 0.204 nan 8.280 nan 0.000 0.507 118 Q N -0.278 119.567 119.800 0.074 0.000 2.061 118 Q HA -0.200 4.138 4.340 -0.004 0.000 0.204 118 Q C 2.342 178.322 176.000 -0.033 0.000 0.984 118 Q CA 1.792 57.604 55.803 0.014 0.000 0.846 118 Q CB -0.451 28.288 28.738 0.001 0.000 0.902 118 Q HN 0.476 nan 8.270 nan 0.000 0.421 119 L N -0.295 120.884 121.223 -0.072 0.000 2.027 119 L HA -0.184 4.153 4.340 -0.004 0.000 0.206 119 L C 2.441 179.182 176.870 -0.214 0.000 1.074 119 L CA 0.725 55.470 54.840 -0.159 0.000 0.745 119 L CB -0.262 41.709 42.059 -0.146 0.000 0.898 119 L HN 0.357 nan 8.230 nan 0.000 0.433 120 M N -0.820 118.706 119.600 -0.122 0.000 2.175 120 M HA -0.215 4.262 4.480 -0.004 0.000 0.264 120 M C 1.881 178.154 176.300 -0.045 0.000 1.063 120 M CA 1.566 56.824 55.300 -0.070 0.000 1.119 120 M CB -1.207 31.317 32.600 -0.126 0.000 1.377 120 M HN 0.225 nan 8.290 nan 0.000 0.415 121 D N 0.021 120.387 120.400 -0.057 0.000 2.092 121 D HA -0.124 4.513 4.640 -0.004 0.000 0.193 121 D C 2.027 178.309 176.300 -0.029 0.000 0.994 121 D CA 1.920 55.902 54.000 -0.031 0.000 0.828 121 D CB -0.309 40.480 40.800 -0.018 0.000 0.963 121 D HN 0.351 nan 8.370 nan 0.000 0.450 122 G N 0.259 109.013 108.800 -0.076 0.000 2.440 122 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.218 122 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.218 122 G C 1.758 176.536 174.900 -0.203 0.000 1.154 122 G CA 0.838 45.912 45.100 -0.043 0.000 0.767 122 G HN 0.344 nan 8.290 nan 0.000 0.552 123 L N 0.319 121.213 121.223 -0.547 0.000 2.046 123 L HA -0.107 4.230 4.340 -0.004 0.000 0.208 123 L C 2.694 179.383 176.870 -0.301 0.000 1.077 123 L CA 1.378 55.832 54.840 -0.644 0.000 0.747 123 L CB -0.523 41.178 42.059 -0.597 0.000 0.896 123 L HN 0.240 nan 8.230 nan 0.000 0.432 124 N N -0.271 118.495 118.700 0.110 0.000 2.104 124 N HA -0.183 4.555 4.740 -0.004 0.000 0.190 124 N C 1.701 177.303 175.510 0.154 0.000 1.024 124 N CA 2.030 55.251 53.050 0.285 0.000 0.853 124 N CB -0.116 38.520 38.487 0.249 0.000 1.008 124 N HN 0.134 nan 8.380 nan 0.000 0.424 125 T N -0.338 114.280 114.554 0.106 0.000 2.720 125 T HA -0.134 4.213 4.350 -0.004 0.000 0.268 125 T C 1.495 176.281 174.700 0.144 0.000 1.037 125 T CA 1.260 63.429 62.100 0.116 0.000 1.144 125 T CB -0.557 68.380 68.868 0.115 0.000 0.864 125 T HN 0.367 nan 8.240 nan 0.000 0.444 126 F N 1.009 120.952 119.950 -0.011 0.000 2.134 126 F HA -0.119 4.407 4.527 -0.003 0.000 0.299 126 F C 1.895 177.696 175.800 0.000 0.000 1.097 126 F CA 0.985 58.973 58.000 -0.021 0.000 1.264 126 F CB -0.473 38.522 39.000 -0.009 0.000 1.001 126 F HN 0.123 nan 8.300 nan 0.000 0.479 127 Y N 1.009 121.232 120.300 -0.128 0.000 2.181 127 Y HA -0.188 4.359 4.550 -0.005 0.000 0.288 127 Y C 2.648 178.453 175.900 -0.157 0.000 1.146 127 Y CA 1.475 59.415 58.100 -0.267 0.000 1.164 127 Y CB -1.386 36.975 38.460 -0.165 0.000 0.982 127 Y HN 0.229 nan 8.280 nan 0.000 0.515 128 Q N -0.276 119.583 119.800 0.100 0.000 2.124 128 Q HA -0.252 4.086 4.340 -0.004 0.000 0.202 128 Q C 2.319 178.327 176.000 0.014 0.000 0.977 128 Q CA 1.536 57.375 55.803 0.061 0.000 0.850 128 Q CB -0.241 28.541 28.738 0.074 0.000 0.901 128 Q HN 0.581 nan 8.270 nan 0.000 0.429 129 Q N 0.232 120.023 119.800 -0.014 0.000 2.079 129 Q HA -0.140 4.198 4.340 -0.004 0.000 0.200 129 Q C 1.857 177.811 176.000 -0.075 0.000 0.974 129 Q CA 1.544 57.329 55.803 -0.030 0.000 0.840 129 Q CB 0.108 28.844 28.738 -0.003 0.000 0.898 129 Q HN 0.234 nan 8.270 nan 0.000 0.430 130 S N 1.048 116.636 115.700 -0.187 0.000 2.423 130 S HA -0.112 4.355 4.470 -0.004 0.000 0.231 130 S C 1.722 176.342 174.600 0.034 0.000 1.014 130 S CA 0.667 58.772 58.200 -0.159 0.000 0.965 130 S CB -0.215 62.742 63.200 -0.405 0.000 0.785 130 S HN 0.358 nan 8.310 nan 0.000 0.495 131 L N 1.704 122.954 121.223 0.045 0.000 2.187 131 L HA -0.052 4.286 4.340 -0.004 0.000 0.213 131 L C 1.605 178.452 176.870 -0.037 0.000 1.100 131 L CA 1.695 56.547 54.840 0.020 0.000 0.765 131 L CB -0.428 41.639 42.059 0.013 0.000 0.904 131 L HN 0.162 nan 8.230 nan 0.000 0.437 132 Q N -0.435 119.353 119.800 -0.020 0.000 2.247 132 Q HA 0.184 4.521 4.340 -0.004 0.000 0.204 132 Q C -0.034 175.954 176.000 -0.020 0.000 0.872 132 Q CA 0.129 55.917 55.803 -0.024 0.000 0.951 132 Q CB 0.261 28.990 28.738 -0.014 0.000 1.099 132 Q HN 0.610 nan 8.270 nan 0.000 0.501 133 Q N 0.685 120.478 119.800 -0.013 0.000 2.214 133 Q HA 0.181 4.518 4.340 -0.004 0.000 0.251 133 Q C -1.600 174.395 176.000 -0.008 0.000 0.936 133 Q CA -2.013 53.789 55.803 -0.001 0.000 0.894 133 Q CB 0.927 29.675 28.738 0.016 0.000 1.252 133 Q HN -0.149 nan 8.270 nan 0.000 0.448 134 P HA -0.277 nan 4.420 nan 0.000 0.220 134 P C 1.299 178.598 177.300 -0.003 0.000 1.155 134 P CA 1.178 64.273 63.100 -0.007 0.000 0.880 134 P CB 0.102 31.804 31.700 0.004 0.000 0.790 135 V N -0.706 119.225 119.914 0.029 0.000 2.720 135 V HA -0.152 3.966 4.120 -0.004 0.000 0.256 135 V C 1.794 177.925 176.094 0.061 0.000 1.082 135 V CA 1.980 64.320 62.300 0.067 0.000 1.101 135 V CB -1.194 30.696 31.823 0.111 0.000 0.693 135 V HN 0.098 nan 8.190 nan 0.000 0.479 136 A N -1.534 121.263 122.820 -0.038 0.000 2.462 136 A HA 0.157 4.475 4.320 -0.004 0.000 0.261 136 A C 1.854 179.246 177.584 -0.320 0.000 1.323 136 A CA 0.749 52.569 52.037 -0.361 0.000 0.913 136 A CB -0.441 18.343 19.000 -0.360 0.000 1.028 136 A HN 0.461 nan 8.150 nan 0.000 0.511 137 T N 0.192 114.649 114.554 -0.163 0.000 2.684 137 T HA -0.159 4.188 4.350 -0.004 0.000 0.267 137 T C 2.271 176.891 174.700 -0.133 0.000 1.036 137 T CA 2.246 64.276 62.100 -0.117 0.000 1.148 137 T CB -0.152 68.678 68.868 -0.062 0.000 0.863 137 T HN 0.548 nan 8.240 nan 0.000 0.436 138 S N 1.372 116.988 115.700 -0.140 0.000 2.356 138 S HA -0.048 4.420 4.470 -0.004 0.000 0.223 138 S C 2.606 177.111 174.600 -0.159 0.000 1.032 138 S CA 0.958 59.091 58.200 -0.110 0.000 1.005 138 S CB -0.727 62.427 63.200 -0.076 0.000 0.867 138 S HN 0.597 nan 8.310 nan 0.000 0.449 139 A N 2.252 124.833 122.820 -0.398 0.000 1.884 139 A HA -0.234 4.083 4.320 -0.004 0.000 0.219 139 A C 2.179 179.648 177.584 -0.192 0.000 1.197 139 A CA 1.822 53.574 52.037 -0.475 0.000 0.637 139 A CB -0.642 17.600 19.000 -1.264 0.000 0.827 139 A HN 0.429 nan 8.150 nan 0.000 0.450 140 R N -0.941 119.434 120.500 -0.209 0.000 2.096 140 R HA -0.150 4.187 4.340 -0.004 0.000 0.235 140 R C 2.560 178.832 176.300 -0.047 0.000 1.127 140 R CA 1.618 57.656 56.100 -0.104 0.000 0.968 140 R CB -0.350 29.889 30.300 -0.101 0.000 0.861 140 R HN 0.725 nan 8.270 nan 0.000 0.440 141 Q N -0.566 119.211 119.800 -0.038 0.000 2.050 141 Q HA -0.234 4.103 4.340 -0.004 0.000 0.202 141 Q C 1.912 177.927 176.000 0.024 0.000 0.980 141 Q CA 1.808 57.607 55.803 -0.007 0.000 0.840 141 Q CB -0.277 28.461 28.738 -0.001 0.000 0.898 141 Q HN 0.384 nan 8.270 nan 0.000 0.424 142 Y N 1.311 121.573 120.300 -0.064 0.000 2.165 142 Y HA -0.235 4.313 4.550 -0.003 0.000 0.286 142 Y C 1.825 177.716 175.900 -0.015 0.000 1.155 142 Y CA 1.422 59.500 58.100 -0.036 0.000 1.164 142 Y CB -0.212 38.224 38.460 -0.039 0.000 0.978 142 Y HN 0.009 nan 8.280 nan 0.000 0.513 143 L N 0.151 121.337 121.223 -0.062 0.000 2.027 143 L HA -0.200 4.137 4.340 -0.004 0.000 0.206 143 L C 2.608 179.403 176.870 -0.124 0.000 1.074 143 L CA 1.910 56.681 54.840 -0.115 0.000 0.745 143 L CB -0.747 41.309 42.059 -0.004 0.000 0.898 143 L HN 0.303 nan 8.230 nan 0.000 0.433 144 E N 0.872 121.026 120.200 -0.076 0.000 2.118 144 E HA -0.263 4.084 4.350 -0.004 0.000 0.195 144 E C 1.998 178.549 176.600 -0.081 0.000 0.992 144 E CA 1.404 57.769 56.400 -0.059 0.000 0.804 144 E CB 0.121 29.800 29.700 -0.036 0.000 0.741 144 E HN 0.420 nan 8.360 nan 0.000 0.458 145 K N -0.325 120.006 120.400 -0.115 0.000 2.366 145 K HA 0.034 4.352 4.320 -0.004 0.000 0.198 145 K C 1.727 178.237 176.600 -0.151 0.000 1.044 145 K CA 0.196 56.416 56.287 -0.112 0.000 0.973 145 K CB 0.230 32.678 32.500 -0.088 0.000 0.767 145 K HN -0.013 nan 8.250 nan 0.000 0.475 146 R N -0.013 120.346 120.500 -0.236 0.000 2.319 146 R HA 0.046 4.383 4.340 -0.004 0.000 0.204 146 R C 0.918 177.167 176.300 -0.086 0.000 0.954 146 R CA 0.618 56.603 56.100 -0.192 0.000 1.066 146 R CB -0.021 30.104 30.300 -0.290 0.000 0.991 146 R HN 0.383 nan 8.270 nan 0.000 0.486 147 G N 1.409 110.163 108.800 -0.077 0.000 2.168 147 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.257 147 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.257 147 G C 0.125 174.989 174.900 -0.060 0.000 0.997 147 G CA 0.030 45.096 45.100 -0.058 0.000 0.708 147 G HN 0.295 nan 8.290 nan 0.000 0.520 148 L N 2.424 123.617 121.223 -0.049 0.000 2.363 148 L HA 0.384 4.721 4.340 -0.004 0.000 0.286 148 L C 1.485 178.335 176.870 -0.034 0.000 1.106 148 L CA 0.059 54.884 54.840 -0.024 0.000 0.859 148 L CB 0.528 42.594 42.059 0.012 0.000 1.223 148 L HN 0.442 nan 8.230 nan 0.000 0.446 149 S N 1.595 117.249 115.700 -0.077 0.000 2.606 149 S HA 0.014 4.481 4.470 -0.004 0.000 0.257 149 S C 1.524 176.052 174.600 -0.120 0.000 1.327 149 S CA -0.278 57.845 58.200 -0.129 0.000 0.984 149 S CB 0.523 63.556 63.200 -0.279 0.000 0.941 149 S HN 0.749 nan 8.310 nan 0.000 0.576 150 H N 0.030 119.096 119.070 -0.007 0.000 2.387 150 H HA -0.050 4.503 4.556 -0.005 0.000 0.299 150 H C 1.520 176.853 175.328 0.008 0.000 1.090 150 H CA 1.728 57.775 56.048 -0.001 0.000 1.332 150 H CB -0.714 29.041 29.762 -0.011 0.000 1.386 150 H HN 0.808 nan 8.280 nan 0.000 0.516 151 E N 0.618 120.566 120.200 -0.420 0.000 2.077 151 E HA -0.092 4.256 4.350 -0.004 0.000 0.193 151 E C 2.458 179.018 176.600 -0.068 0.000 0.989 151 E CA 1.140 57.430 56.400 -0.183 0.000 0.800 151 E CB 0.068 29.616 29.700 -0.253 0.000 0.746 151 E HN 0.215 nan 8.360 nan 0.000 0.452 152 V N 1.007 120.896 119.914 -0.040 0.000 2.548 152 V HA -0.173 3.945 4.120 -0.004 0.000 0.249 152 V C 2.018 178.241 176.094 0.215 0.000 1.055 152 V CA 1.086 63.455 62.300 0.114 0.000 1.065 152 V CB -0.140 31.765 31.823 0.135 0.000 0.681 152 V HN 0.229 nan 8.190 nan 0.000 0.462 153 I N 0.208 120.853 120.570 0.125 0.000 2.179 153 I HA -0.225 3.942 4.170 -0.004 0.000 0.242 153 I C 2.628 178.816 176.117 0.117 0.000 1.088 153 I CA 1.594 62.971 61.300 0.129 0.000 1.357 153 I CB -0.541 37.505 38.000 0.077 0.000 1.051 153 I HN 0.333 nan 8.210 nan 0.000 0.409 154 A N 0.630 123.495 122.820 0.074 0.000 1.902 154 A HA -0.243 4.074 4.320 -0.004 0.000 0.217 154 A C 2.437 180.017 177.584 -0.007 0.000 1.181 154 A CA 1.732 53.795 52.037 0.042 0.000 0.623 154 A CB -0.653 18.370 19.000 0.037 0.000 0.818 154 A HN 0.384 nan 8.150 nan 0.000 0.443 155 R N -1.598 118.860 120.500 -0.069 0.000 2.096 155 R HA -0.092 4.245 4.340 -0.004 0.000 0.235 155 R C 0.779 176.829 176.300 -0.416 0.000 1.127 155 R CA 1.698 57.626 56.100 -0.287 0.000 0.968 155 R CB -0.278 29.769 30.300 -0.423 0.000 0.861 155 R HN 0.484 nan 8.270 nan 0.000 0.440 156 F N 0.176 120.160 119.950 0.056 0.000 2.641 156 F HA 0.383 4.907 4.527 -0.005 0.000 0.302 156 F C 0.936 176.794 175.800 0.097 0.000 1.098 156 F CA 0.219 58.277 58.000 0.096 0.000 1.318 156 F CB 0.727 39.840 39.000 0.189 0.000 1.035 156 F HN 0.117 nan 8.300 nan 0.000 0.551 157 A N 0.988 123.906 122.820 0.162 0.000 2.748 157 A HA -0.279 4.038 4.320 -0.004 0.000 0.297 157 A C 0.493 178.154 177.584 0.129 0.000 1.508 157 A CA 0.280 52.393 52.037 0.127 0.000 0.799 157 A CB -2.708 16.358 19.000 0.110 0.000 1.011 157 A HN 0.422 nan 8.150 nan 0.000 0.500 158 I N -0.493 120.142 120.570 0.109 0.000 2.648 158 I HA 0.374 4.542 4.170 -0.004 0.000 0.284 158 I C 1.311 177.412 176.117 -0.027 0.000 1.153 158 I CA 1.125 62.405 61.300 -0.033 0.000 1.426 158 I CB 0.912 38.848 38.000 -0.107 0.000 1.381 158 I HN 0.526 nan 8.210 nan 0.000 0.571 159 G N 5.106 113.863 108.800 -0.072 0.000 3.086 159 G HA2 0.668 4.625 3.960 -0.004 0.000 0.282 159 G HA3 0.668 4.625 3.960 -0.004 0.000 0.282 159 G C -1.893 173.012 174.900 0.008 0.000 1.343 159 G CA -0.332 44.776 45.100 0.013 0.000 0.895 159 G HN 0.346 nan 8.290 nan 0.000 0.557 160 F N 0.577 120.423 119.950 -0.173 0.000 2.573 160 F HA 0.676 5.201 4.527 -0.003 0.000 0.316 160 F C -0.032 175.630 175.800 -0.229 0.000 1.148 160 F CA -1.269 56.600 58.000 -0.218 0.000 0.940 160 F CB 1.754 40.667 39.000 -0.144 0.000 1.214 160 F HN 0.687 nan 8.300 nan 0.000 0.448 161 A N 8.114 130.398 122.820 -0.893 0.000 2.350 161 A HA 0.620 4.937 4.320 -0.004 0.000 0.293 161 A C -2.633 174.296 177.584 -1.090 0.000 1.231 161 A CA -1.332 50.275 52.037 -0.717 0.000 0.883 161 A CB -0.619 18.052 19.000 -0.548 0.000 1.133 161 A HN 0.433 nan 8.150 nan 0.000 0.533 162 P HA 0.317 nan 4.420 nan 0.000 0.276 162 P C -2.732 174.401 177.300 -0.279 0.000 1.261 162 P CA -1.718 61.087 63.100 -0.492 0.000 0.800 162 P CB -0.239 31.415 31.700 -0.076 0.000 1.066 163 P HA 0.252 nan 4.420 nan 0.000 0.267 163 P C 0.237 177.483 177.300 -0.091 0.000 1.200 163 P CA 0.926 63.955 63.100 -0.119 0.000 0.772 163 P CB -0.002 31.682 31.700 -0.027 0.000 0.855 164 G N 1.007 109.702 108.800 -0.176 0.000 2.362 164 G HA2 -0.008 3.950 3.960 -0.004 0.000 0.656 164 G HA3 -0.008 3.950 3.960 -0.004 0.000 0.656 164 G C -0.895 173.898 174.900 -0.177 0.000 1.376 164 G CA -0.843 44.210 45.100 -0.079 0.000 0.971 164 G HN 0.408 nan 8.290 nan 0.000 0.636 165 W N 0.049 121.382 121.300 0.056 0.000 3.103 165 W HA 0.334 4.998 4.660 0.006 0.000 0.325 165 W C 1.374 177.966 176.519 0.121 0.000 1.170 165 W CA 0.777 58.171 57.345 0.082 0.000 1.712 165 W CB 0.831 30.314 29.460 0.039 0.000 1.068 165 W HN 0.703 nan 8.180 nan 0.000 0.592 166 D N -2.605 117.951 120.400 0.260 0.000 2.615 166 D HA 0.021 4.659 4.640 -0.004 0.000 0.274 166 D C 0.478 176.835 176.300 0.096 0.000 1.512 166 D CA -0.120 53.988 54.000 0.181 0.000 0.803 166 D CB -1.345 39.555 40.800 0.166 0.000 1.182 166 D HN 0.006 nan 8.370 nan 0.000 0.473 167 N N 0.241 118.998 118.700 0.095 0.000 2.069 167 N HA -0.129 4.609 4.740 -0.004 0.000 0.191 167 N C 1.674 177.125 175.510 -0.097 0.000 1.031 167 N CA 1.835 54.912 53.050 0.045 0.000 0.852 167 N CB 0.172 38.774 38.487 0.192 0.000 1.018 167 N HN -0.015 nan 8.380 nan 0.000 0.423 168 V N 0.537 120.433 119.914 -0.029 0.000 2.535 168 V HA -0.059 4.058 4.120 -0.004 0.000 0.246 168 V C 2.043 178.158 176.094 0.035 0.000 1.045 168 V CA 0.676 62.965 62.300 -0.019 0.000 1.058 168 V CB -0.388 31.466 31.823 0.052 0.000 0.689 168 V HN 0.257 nan 8.190 nan 0.000 0.461 169 L N 0.467 121.715 121.223 0.043 0.000 2.013 169 L HA -0.223 4.114 4.340 -0.004 0.000 0.212 169 L C 2.364 179.229 176.870 -0.007 0.000 1.073 169 L CA 2.127 56.990 54.840 0.038 0.000 0.753 169 L CB -0.630 41.470 42.059 0.067 0.000 0.890 169 L HN 0.217 nan 8.230 nan 0.000 0.432 170 K N -1.101 119.277 120.400 -0.037 0.000 2.031 170 K HA -0.156 4.161 4.320 -0.004 0.000 0.205 170 K C 2.347 178.844 176.600 -0.173 0.000 1.049 170 K CA 1.495 57.736 56.287 -0.077 0.000 0.939 170 K CB -0.229 32.237 32.500 -0.057 0.000 0.717 170 K HN 0.268 nan 8.250 nan 0.000 0.438 171 R N -0.176 120.142 120.500 -0.303 0.000 2.090 171 R HA -0.058 4.280 4.340 -0.004 0.000 0.228 171 R C 1.264 177.129 176.300 -0.725 0.000 1.110 171 R CA 1.449 57.189 56.100 -0.600 0.000 0.973 171 R CB 0.105 29.833 30.300 -0.954 0.000 0.869 171 R HN 0.130 nan 8.270 nan 0.000 0.440 172 F N -2.119 117.718 119.950 -0.188 0.000 2.746 172 F HA 0.349 4.873 4.527 -0.006 0.000 0.313 172 F C 1.254 177.000 175.800 -0.091 0.000 1.095 172 F CA -0.092 57.821 58.000 -0.145 0.000 1.224 172 F CB 1.352 40.248 39.000 -0.174 0.000 1.060 172 F HN 0.043 nan 8.300 nan 0.000 0.584 173 G N 0.029 108.860 108.800 0.052 0.000 4.637 173 G HA2 0.368 4.325 3.960 -0.004 0.000 0.308 173 G HA3 0.368 4.325 3.960 -0.004 0.000 0.308 173 G C 1.156 176.060 174.900 0.006 0.000 1.377 173 G CA 0.242 45.364 45.100 0.036 0.000 1.176 173 G HN 0.347 nan 8.290 nan 0.000 0.601 174 G N 1.301 110.097 108.800 -0.007 0.000 2.404 174 G HA2 -0.086 3.871 3.960 -0.004 0.000 0.214 174 G HA3 -0.086 3.871 3.960 -0.004 0.000 0.214 174 G C 0.901 175.800 174.900 -0.002 0.000 1.189 174 G CA 0.204 45.295 45.100 -0.016 0.000 0.789 174 G HN 0.597 nan 8.290 nan 0.000 0.533 175 N N 0.966 119.671 118.700 0.007 0.000 2.487 175 N HA 0.265 5.003 4.740 -0.004 0.000 0.292 175 N C -2.034 173.486 175.510 0.017 0.000 1.108 175 N CA -1.896 51.161 53.050 0.012 0.000 0.956 175 N CB 2.337 40.834 38.487 0.016 0.000 1.176 175 N HN -0.078 nan 8.380 nan 0.000 0.484 176 P HA -0.144 nan 4.420 nan 0.000 0.218 176 P C 0.682 177.995 177.300 0.022 0.000 1.148 176 P CA 1.433 64.543 63.100 0.017 0.000 0.822 176 P CB 0.366 32.074 31.700 0.014 0.000 0.784 177 E N -0.265 119.952 120.200 0.028 0.000 2.110 177 E HA -0.151 4.196 4.350 -0.004 0.000 0.193 177 E C 1.821 178.444 176.600 0.037 0.000 0.988 177 E CA 1.058 57.482 56.400 0.039 0.000 0.804 177 E CB -0.471 29.262 29.700 0.055 0.000 0.745 177 E HN 0.472 nan 8.360 nan 0.000 0.458 178 N N 0.056 118.776 118.700 0.033 0.000 2.368 178 N HA 0.009 4.747 4.740 -0.004 0.000 0.176 178 N C 1.723 177.248 175.510 0.026 0.000 1.021 178 N CA -0.026 53.042 53.050 0.030 0.000 0.888 178 N CB 0.199 38.711 38.487 0.043 0.000 0.995 178 N HN -0.003 nan 8.380 nan 0.000 0.437 179 R N 0.747 121.261 120.500 0.024 0.000 2.091 179 R HA -0.162 4.176 4.340 -0.004 0.000 0.238 179 R C 2.077 178.383 176.300 0.011 0.000 1.136 179 R CA 1.197 57.308 56.100 0.018 0.000 0.959 179 R CB -0.230 30.079 30.300 0.015 0.000 0.856 179 R HN 0.184 nan 8.270 nan 0.000 0.437 180 Q N 0.683 120.491 119.800 0.014 0.000 2.084 180 Q HA -0.086 4.252 4.340 -0.004 0.000 0.202 180 Q C 1.953 177.958 176.000 0.009 0.000 0.978 180 Q CA 2.104 57.914 55.803 0.012 0.000 0.844 180 Q CB -0.053 28.695 28.738 0.018 0.000 0.898 180 Q HN 0.189 nan 8.270 nan 0.000 0.426 181 S N 0.096 115.800 115.700 0.008 0.000 2.382 181 S HA -0.103 4.364 4.470 -0.004 0.000 0.228 181 S C 1.869 176.461 174.600 -0.012 0.000 1.027 181 S CA 1.181 59.377 58.200 -0.006 0.000 0.991 181 S CB -0.339 62.851 63.200 -0.016 0.000 0.823 181 S HN 0.358 nan 8.310 nan 0.000 0.469 182 L N 0.937 122.155 121.223 -0.008 0.000 2.083 182 L HA -0.076 4.262 4.340 -0.004 0.000 0.209 182 L C 2.219 179.093 176.870 0.006 0.000 1.083 182 L CA 1.073 55.909 54.840 -0.007 0.000 0.752 182 L CB -0.585 41.473 42.059 -0.002 0.000 0.899 182 L HN 0.286 nan 8.230 nan 0.000 0.433 183 I N -0.354 120.217 120.570 0.001 0.000 2.202 183 I HA -0.265 3.902 4.170 -0.004 0.000 0.242 183 I C 2.105 178.229 176.117 0.011 0.000 1.091 183 I CA 1.157 62.456 61.300 -0.003 0.000 1.368 183 I CB -0.390 37.605 38.000 -0.009 0.000 1.058 183 I HN 0.261 nan 8.210 nan 0.000 0.410 184 D N 1.301 121.708 120.400 0.012 0.000 2.117 184 D HA -0.151 4.486 4.640 -0.004 0.000 0.197 184 D C 2.105 178.422 176.300 0.028 0.000 0.987 184 D CA 1.561 55.571 54.000 0.017 0.000 0.829 184 D CB -0.180 40.625 40.800 0.009 0.000 0.961 184 D HN 0.342 nan 8.370 nan 0.000 0.460 185 A N -0.021 122.811 122.820 0.020 0.000 2.239 185 A HA 0.297 4.614 4.320 -0.004 0.000 0.209 185 A C 1.786 179.421 177.584 0.086 0.000 1.171 185 A CA 1.199 53.255 52.037 0.032 0.000 0.768 185 A CB -0.486 18.514 19.000 -0.001 0.000 0.790 185 A HN 0.278 nan 8.150 nan 0.000 0.478 186 G N -1.603 107.247 108.800 0.084 0.000 2.179 186 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.257 186 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.257 186 G C 0.619 175.629 174.900 0.183 0.000 1.010 186 G CA 0.755 45.926 45.100 0.119 0.000 0.736 186 G HN 0.306 nan 8.290 nan 0.000 0.513 187 M N -1.199 118.487 119.600 0.142 0.000 2.461 187 M HA 0.444 4.922 4.480 -0.004 0.000 0.255 187 M C 1.170 177.533 176.300 0.104 0.000 1.137 187 M CA 0.562 55.974 55.300 0.185 0.000 1.086 187 M CB -0.049 32.605 32.600 0.090 0.000 1.356 187 M HN 0.270 nan 8.290 nan 0.000 0.487 188 L N 0.377 121.613 121.223 0.022 0.000 2.354 188 L HA 0.672 5.009 4.340 -0.004 0.000 0.269 188 L C -0.952 175.828 176.870 -0.149 0.000 1.005 188 L CA -0.760 54.044 54.840 -0.060 0.000 0.819 188 L CB 2.724 44.760 42.059 -0.037 0.000 1.311 188 L HN -0.241 nan 8.230 nan 0.000 0.423 189 V N 0.504 120.201 119.914 -0.363 0.000 2.962 189 V HA 0.556 4.674 4.120 -0.004 0.000 0.313 189 V C -0.419 175.423 176.094 -0.421 0.000 1.099 189 V CA -0.568 61.481 62.300 -0.419 0.000 0.971 189 V CB 2.347 33.824 31.823 -0.576 0.000 1.028 189 V HN 0.728 nan 8.190 nan 0.000 0.430 190 T N 2.455 116.901 114.554 -0.180 0.000 2.812 190 T HA 0.363 4.710 4.350 -0.004 0.000 0.282 190 T C -0.014 174.713 174.700 0.045 0.000 0.990 190 T CA -0.419 61.652 62.100 -0.048 0.000 0.960 190 T CB 0.745 69.603 68.868 -0.017 0.000 0.948 190 T HN 0.727 nan 8.240 nan 0.000 0.438 191 N N 1.691 120.476 118.700 0.140 0.000 2.265 191 N HA -0.072 4.666 4.740 -0.004 0.000 0.231 191 N C 0.414 175.962 175.510 0.063 0.000 1.266 191 N CA -0.312 52.814 53.050 0.127 0.000 0.862 191 N CB 0.439 38.986 38.487 0.100 0.000 1.100 191 N HN 0.558 nan 8.380 nan 0.000 0.439 192 D N 0.921 121.351 120.400 0.049 0.000 2.312 192 D HA -0.090 4.548 4.640 -0.004 0.000 0.211 192 D C 0.827 177.139 176.300 0.020 0.000 0.964 192 D CA 1.190 55.208 54.000 0.029 0.000 0.877 192 D CB 0.043 40.857 40.800 0.024 0.000 0.924 192 D HN 0.459 nan 8.370 nan 0.000 0.515 193 Q N -0.654 119.158 119.800 0.019 0.000 2.322 193 Q HA 0.324 4.661 4.340 -0.004 0.000 0.203 193 Q C 1.317 177.326 176.000 0.015 0.000 0.923 193 Q CA 0.439 56.248 55.803 0.009 0.000 0.949 193 Q CB 0.353 29.089 28.738 -0.005 0.000 1.039 193 Q HN 0.219 nan 8.270 nan 0.000 0.496 194 G N 0.715 109.531 108.800 0.026 0.000 2.162 194 G HA2 -0.385 3.572 3.960 -0.004 0.000 0.260 194 G HA3 -0.385 3.572 3.960 -0.004 0.000 0.260 194 G C 0.186 175.107 174.900 0.035 0.000 0.976 194 G CA 0.311 45.426 45.100 0.026 0.000 0.655 194 G HN 0.339 nan 8.290 nan 0.000 0.533 195 R N 0.529 121.060 120.500 0.051 0.000 2.410 195 R HA 0.599 4.937 4.340 -0.004 0.000 0.288 195 R C 0.040 176.422 176.300 0.137 0.000 1.051 195 R CA 0.050 56.193 56.100 0.072 0.000 1.021 195 R CB 0.575 30.903 30.300 0.046 0.000 1.032 195 R HN 0.136 nan 8.270 nan 0.000 0.481 196 S N 2.579 118.352 115.700 0.121 0.000 2.549 196 S HA 0.567 5.034 4.470 -0.004 0.000 0.297 196 S C -1.592 173.140 174.600 0.221 0.000 1.115 196 S CA -0.502 57.752 58.200 0.089 0.000 1.059 196 S CB 1.021 64.239 63.200 0.030 0.000 1.046 196 S HN 0.535 nan 8.310 nan 0.000 0.506 197 Y N -1.172 119.199 120.300 0.118 0.000 2.641 197 Y HA 0.489 5.033 4.550 -0.010 0.000 0.333 197 Y C -1.472 174.539 175.900 0.184 0.000 1.174 197 Y CA -1.499 56.723 58.100 0.203 0.000 1.057 197 Y CB 0.128 38.794 38.460 0.344 0.000 1.322 197 Y HN 0.332 nan 8.280 nan 0.000 0.457 198 D N 2.014 122.614 120.400 0.334 0.000 2.417 198 D HA 0.115 4.752 4.640 -0.004 0.000 0.250 198 D C 0.881 177.295 176.300 0.191 0.000 1.166 198 D CA 0.126 54.242 54.000 0.194 0.000 0.881 198 D CB 1.559 42.460 40.800 0.168 0.000 1.164 198 D HN 0.776 nan 8.370 nan 0.000 0.467 199 R N 1.979 122.534 120.500 0.092 0.000 2.090 199 R HA -0.025 4.312 4.340 -0.004 0.000 0.228 199 R C 0.125 176.333 176.300 -0.153 0.000 1.110 199 R CA 0.845 56.941 56.100 -0.006 0.000 0.973 199 R CB 0.117 30.386 30.300 -0.052 0.000 0.869 199 R HN 0.271 nan 8.270 nan 0.000 0.440 200 F N 1.128 121.051 119.950 -0.045 0.000 2.385 200 F HA 0.455 4.980 4.527 -0.005 0.000 0.360 200 F C -0.235 175.450 175.800 -0.193 0.000 1.122 200 F CA -0.492 57.427 58.000 -0.136 0.000 1.090 200 F CB 1.464 40.333 39.000 -0.218 0.000 1.150 200 F HN -0.177 nan 8.300 nan 0.000 0.472 201 R N 2.114 122.528 120.500 -0.143 0.000 2.574 201 R HA 0.314 4.651 4.340 -0.004 0.000 0.288 201 R C -0.586 175.544 176.300 -0.282 0.000 1.004 201 R CA -1.030 54.914 56.100 -0.261 0.000 0.895 201 R CB 1.898 31.958 30.300 -0.400 0.000 1.191 201 R HN 0.675 nan 8.270 nan 0.000 0.444 202 E N 1.617 121.594 120.200 -0.371 0.000 2.269 202 E HA -0.282 4.065 4.350 -0.004 0.000 0.223 202 E C -0.826 175.685 176.600 -0.148 0.000 1.244 202 E CA 0.885 57.120 56.400 -0.276 0.000 0.713 202 E CB -0.807 28.836 29.700 -0.095 0.000 1.178 202 E HN 0.414 nan 8.360 nan 0.000 0.370 203 R N -0.183 120.146 120.500 -0.283 0.000 2.670 203 R HA 0.452 4.790 4.340 -0.004 0.000 0.289 203 R C -0.303 176.000 176.300 0.006 0.000 0.965 203 R CA -0.919 55.139 56.100 -0.071 0.000 0.899 203 R CB 1.976 32.269 30.300 -0.012 0.000 1.173 203 R HN -0.106 nan 8.270 nan 0.000 0.456 204 V N 4.728 124.727 119.914 0.141 0.000 2.479 204 V HA 0.071 4.189 4.120 -0.004 0.000 0.281 204 V C 0.378 176.392 176.094 -0.133 0.000 1.031 204 V CA 0.386 62.721 62.300 0.060 0.000 1.038 204 V CB 0.659 32.521 31.823 0.064 0.000 0.981 204 V HN 0.579 nan 8.190 nan 0.000 0.478 205 M N 6.196 125.608 119.600 -0.314 0.000 2.209 205 M HA 0.478 4.956 4.480 -0.004 0.000 0.355 205 M C -0.860 175.213 176.300 -0.379 0.000 1.171 205 M CA -0.168 54.933 55.300 -0.331 0.000 1.069 205 M CB 0.915 33.164 32.600 -0.585 0.000 1.622 205 M HN 0.394 nan 8.290 nan 0.000 0.459 206 F N 4.890 124.825 119.950 -0.025 0.000 2.359 206 F HA 0.387 4.911 4.527 -0.005 0.000 0.369 206 F C -1.820 173.992 175.800 0.020 0.000 1.084 206 F CA -2.101 55.884 58.000 -0.026 0.000 1.096 206 F CB 0.659 39.438 39.000 -0.369 0.000 1.335 206 F HN 0.305 nan 8.300 nan 0.000 0.457 207 P HA 0.115 nan 4.420 nan 0.000 0.268 207 P C -0.267 177.033 177.300 0.001 0.000 1.204 207 P CA 0.158 63.175 63.100 -0.139 0.000 0.768 207 P CB 1.333 32.962 31.700 -0.118 0.000 0.842 208 I N 4.103 124.553 120.570 -0.201 0.000 2.315 208 I HA 0.324 4.492 4.170 -0.004 0.000 0.291 208 I C 1.070 177.101 176.117 -0.143 0.000 1.006 208 I CA -0.330 60.964 61.300 -0.011 0.000 1.265 208 I CB 0.753 38.727 38.000 -0.043 0.000 1.387 208 I HN 0.132 nan 8.210 nan 0.000 0.475 209 R N 4.144 124.600 120.500 -0.075 0.000 2.670 209 R HA 0.366 4.703 4.340 -0.004 0.000 0.289 209 R C -0.949 175.281 176.300 -0.117 0.000 0.965 209 R CA -0.960 55.033 56.100 -0.179 0.000 0.899 209 R CB 1.834 31.938 30.300 -0.326 0.000 1.173 209 R HN 0.632 nan 8.270 nan 0.000 0.456 210 D N 1.189 121.513 120.400 -0.125 0.000 2.478 210 D HA -0.002 4.635 4.640 -0.004 0.000 0.269 210 D C 0.799 177.054 176.300 -0.075 0.000 1.232 210 D CA -0.618 53.363 54.000 -0.032 0.000 1.059 210 D CB 0.568 41.384 40.800 0.026 0.000 1.104 210 D HN 0.497 nan 8.370 nan 0.000 0.566 211 K N -0.455 119.957 120.400 0.020 0.000 2.211 211 K HA -0.155 4.163 4.320 -0.004 0.000 0.204 211 K C 1.496 178.136 176.600 0.068 0.000 1.047 211 K CA 0.975 57.312 56.287 0.083 0.000 0.935 211 K CB -0.137 32.404 32.500 0.068 0.000 0.728 211 K HN 0.231 nan 8.250 nan 0.000 0.452 212 R N -0.061 120.407 120.500 -0.054 0.000 2.317 212 R HA 0.089 4.426 4.340 -0.004 0.000 0.208 212 R C 0.573 176.725 176.300 -0.248 0.000 0.914 212 R CA 0.444 56.493 56.100 -0.086 0.000 1.060 212 R CB 0.497 30.735 30.300 -0.102 0.000 1.015 212 R HN 0.578 nan 8.270 nan 0.000 0.498 213 G N 1.788 110.230 108.800 -0.597 0.000 2.132 213 G HA2 -0.310 3.647 3.960 -0.004 0.000 0.234 213 G HA3 -0.310 3.647 3.960 -0.004 0.000 0.234 213 G C -0.218 174.350 174.900 -0.554 0.000 0.989 213 G CA -0.302 44.115 45.100 -1.139 0.000 0.676 213 G HN 0.266 nan 8.290 nan 0.000 0.522 214 R N 0.075 120.362 120.500 -0.354 0.000 2.340 214 R HA 0.457 4.794 4.340 -0.004 0.000 0.300 214 R C 0.536 176.725 176.300 -0.185 0.000 1.069 214 R CA -0.644 55.326 56.100 -0.215 0.000 0.984 214 R CB 1.551 31.749 30.300 -0.170 0.000 1.003 214 R HN 0.084 nan 8.270 nan 0.000 0.459 215 V N 5.542 125.347 119.914 -0.182 0.000 2.540 215 V HA -0.034 4.083 4.120 -0.004 0.000 0.297 215 V C 1.489 177.444 176.094 -0.232 0.000 1.024 215 V CA 0.628 62.767 62.300 -0.267 0.000 1.105 215 V CB 0.091 31.729 31.823 -0.309 0.000 0.938 215 V HN 0.826 nan 8.190 nan 0.000 0.482 216 I N 1.496 121.864 120.570 -0.337 0.000 4.338 216 I HA 0.728 4.895 4.170 -0.004 0.000 0.329 216 I C 0.620 176.322 176.117 -0.692 0.000 1.378 216 I CA 0.146 61.242 61.300 -0.339 0.000 1.170 216 I CB 0.844 38.771 38.000 -0.122 0.000 1.206 216 I HN 0.658 nan 8.210 nan 0.000 0.432 217 G N 0.852 109.127 108.800 -0.875 0.000 2.451 217 G HA2 0.553 4.511 3.960 -0.004 0.000 0.292 217 G HA3 0.553 4.511 3.960 -0.004 0.000 0.292 217 G C -2.014 172.319 174.900 -0.945 0.000 1.427 217 G CA -0.541 43.957 45.100 -1.002 0.000 0.792 217 G HN 0.038 nan 8.290 nan 0.000 0.498 218 F N -0.642 119.078 119.950 -0.383 0.000 2.599 218 F HA 0.754 5.278 4.527 -0.004 0.000 0.311 218 F C 0.687 176.348 175.800 -0.232 0.000 1.076 218 F CA -0.394 57.405 58.000 -0.335 0.000 0.937 218 F CB 2.787 41.463 39.000 -0.540 0.000 1.282 218 F HN 0.759 nan 8.300 nan 0.000 0.460 219 G N -0.313 108.451 108.800 -0.059 0.000 2.432 219 G HA2 0.618 4.575 3.960 -0.004 0.000 0.331 219 G HA3 0.618 4.575 3.960 -0.004 0.000 0.331 219 G C -1.160 173.875 174.900 0.226 0.000 1.170 219 G CA -1.052 44.027 45.100 -0.034 0.000 0.943 219 G HN 0.924 nan 8.290 nan 0.000 0.483 220 G N 0.318 109.416 108.800 0.497 0.000 2.707 220 G HA2 0.556 4.513 3.960 -0.004 0.000 0.299 220 G HA3 0.556 4.513 3.960 -0.004 0.000 0.299 220 G C -0.895 174.253 174.900 0.414 0.000 1.442 220 G CA -0.713 44.663 45.100 0.460 0.000 1.009 220 G HN 0.602 nan 8.290 nan 0.000 0.515 221 R N 2.389 123.113 120.500 0.373 0.000 2.338 221 R HA 0.540 4.878 4.340 -0.004 0.000 0.317 221 R C 0.682 176.953 176.300 -0.049 0.000 0.968 221 R CA -0.552 55.592 56.100 0.074 0.000 0.849 221 R CB 1.566 31.923 30.300 0.095 0.000 1.128 221 R HN 0.573 nan 8.270 nan 0.000 0.448 222 V N 3.174 122.995 119.914 -0.155 0.000 3.139 222 V HA 0.034 4.151 4.120 -0.004 0.000 0.307 222 V C 1.345 177.268 176.094 -0.284 0.000 1.095 222 V CA -0.009 62.192 62.300 -0.166 0.000 1.160 222 V CB 0.471 32.202 31.823 -0.154 0.000 1.003 222 V HN 0.867 nan 8.190 nan 0.000 0.489 223 L N 2.462 123.521 121.223 -0.273 0.000 2.376 223 L HA 0.423 4.760 4.340 -0.004 0.000 0.219 223 L C 1.185 177.828 176.870 -0.378 0.000 1.133 223 L CA 1.063 55.616 54.840 -0.477 0.000 0.816 223 L CB -0.712 41.183 42.059 -0.273 0.000 0.933 223 L HN 1.171 nan 8.230 nan 0.000 0.449 224 G N -1.730 106.938 108.800 -0.219 0.000 2.350 224 G HA2 0.061 4.018 3.960 -0.004 0.000 0.305 224 G HA3 0.061 4.018 3.960 -0.004 0.000 0.305 224 G C -0.610 174.237 174.900 -0.089 0.000 1.479 224 G CA -0.616 44.407 45.100 -0.129 0.000 0.949 224 G HN -0.015 nan 8.290 nan 0.000 0.651 225 N N -0.657 118.007 118.700 -0.061 0.000 2.776 225 N HA -0.132 4.605 4.740 -0.004 0.000 0.250 225 N C -0.557 174.926 175.510 -0.045 0.000 1.112 225 N CA 2.052 55.077 53.050 -0.042 0.000 0.733 225 N CB -0.858 37.611 38.487 -0.031 0.000 1.097 225 N HN 0.826 nan 8.380 nan 0.000 0.558 226 D N -1.404 118.959 120.400 -0.061 0.000 2.602 226 D HA 0.618 5.256 4.640 -0.004 0.000 0.236 226 D C -0.591 175.673 176.300 -0.061 0.000 1.209 226 D CA 0.067 54.032 54.000 -0.058 0.000 0.831 226 D CB 1.477 42.233 40.800 -0.073 0.000 1.478 226 D HN -0.046 nan 8.370 nan 0.000 0.438 227 T N 0.988 115.515 114.554 -0.046 0.000 2.912 227 T HA 0.640 4.987 4.350 -0.004 0.000 0.299 227 T C -2.415 172.266 174.700 -0.031 0.000 1.052 227 T CA -1.098 60.982 62.100 -0.033 0.000 0.996 227 T CB 1.670 70.529 68.868 -0.014 0.000 1.070 227 T HN 0.205 nan 8.240 nan 0.000 0.465 228 P HA 0.210 nan 4.420 nan 0.000 0.271 228 P C 0.847 178.124 177.300 -0.038 0.000 1.218 228 P CA -0.562 62.534 63.100 -0.006 0.000 0.780 228 P CB 1.087 32.803 31.700 0.026 0.000 0.901 229 K N 1.591 121.956 120.400 -0.060 0.000 2.097 229 K HA -0.152 4.165 4.320 -0.004 0.000 0.206 229 K C -0.359 176.060 176.600 -0.302 0.000 1.049 229 K CA 1.144 57.312 56.287 -0.198 0.000 0.933 229 K CB -0.289 32.069 32.500 -0.235 0.000 0.717 229 K HN 0.423 nan 8.250 nan 0.000 0.442 230 Y N 0.905 121.223 120.300 0.030 0.000 2.328 230 Y HA 0.376 4.924 4.550 -0.005 0.000 0.333 230 Y C -0.583 175.372 175.900 0.091 0.000 0.958 230 Y CA -1.333 56.819 58.100 0.087 0.000 1.167 230 Y CB 1.648 40.130 38.460 0.037 0.000 1.151 230 Y HN -0.015 nan 8.280 nan 0.000 0.470 231 L N 5.006 126.387 121.223 0.263 0.000 2.317 231 L HA 0.576 4.913 4.340 -0.004 0.000 0.281 231 L C -1.121 175.962 176.870 0.355 0.000 1.024 231 L CA -0.500 54.430 54.840 0.151 0.000 0.810 231 L CB 0.898 42.852 42.059 -0.175 0.000 1.240 231 L HN 0.556 nan 8.230 nan 0.000 0.427 232 N N 2.629 121.513 118.700 0.306 0.000 2.354 232 N HA 0.292 5.030 4.740 -0.004 0.000 0.287 232 N C -0.805 174.945 175.510 0.399 0.000 1.016 232 N CA -0.523 52.756 53.050 0.381 0.000 0.871 232 N CB 1.885 40.554 38.487 0.303 0.000 1.299 232 N HN 0.543 nan 8.380 nan 0.000 0.482 233 S N 2.748 118.735 115.700 0.478 0.000 2.558 233 S HA 0.074 4.542 4.470 -0.004 0.000 0.293 233 S C -1.822 172.987 174.600 0.349 0.000 1.292 233 S CA -0.436 57.992 58.200 0.380 0.000 1.063 233 S CB 0.129 63.444 63.200 0.192 0.000 0.831 233 S HN 0.426 nan 8.310 nan 0.000 0.499 234 P HA 0.150 nan 4.420 nan 0.000 0.274 234 P C -0.494 177.002 177.300 0.326 0.000 1.256 234 P CA -0.472 62.774 63.100 0.244 0.000 0.795 234 P CB 0.481 32.275 31.700 0.157 0.000 1.038 235 E N -0.318 119.996 120.200 0.189 0.000 2.392 235 E HA 0.230 4.577 4.350 -0.004 0.000 0.264 235 E C 0.494 177.156 176.600 0.103 0.000 1.024 235 E CA 0.372 56.830 56.400 0.097 0.000 0.903 235 E CB 0.406 30.084 29.700 -0.037 0.000 0.963 235 E HN 0.541 nan 8.360 nan 0.000 0.432 236 T N -1.392 113.201 114.554 0.065 0.000 2.669 236 T HA 0.184 4.531 4.350 -0.004 0.000 0.283 236 T C 0.314 174.930 174.700 -0.140 0.000 1.019 236 T CA -0.834 61.263 62.100 -0.006 0.000 1.039 236 T CB 1.018 69.885 68.868 -0.002 0.000 1.374 236 T HN 0.180 nan 8.240 nan 0.000 0.523 237 D N 0.200 120.533 120.400 -0.111 0.000 2.348 237 D HA 0.055 4.693 4.640 -0.004 0.000 0.216 237 D C 1.668 177.831 176.300 -0.229 0.000 0.970 237 D CA 0.881 54.818 54.000 -0.105 0.000 0.889 237 D CB -0.066 40.723 40.800 -0.018 0.000 0.912 237 D HN 0.683 nan 8.370 nan 0.000 0.524 238 I N -3.606 116.793 120.570 -0.284 0.000 3.956 238 I HA 0.251 4.418 4.170 -0.004 0.000 0.333 238 I C -0.346 175.679 176.117 -0.155 0.000 1.302 238 I CA -0.267 60.857 61.300 -0.294 0.000 1.122 238 I CB 0.278 37.893 38.000 -0.641 0.000 1.013 238 I HN -0.294 nan 8.210 nan 0.000 0.405 239 F N 3.248 122.896 119.950 -0.502 0.000 2.653 239 F HA 0.533 5.057 4.527 -0.005 0.000 0.327 239 F C -1.522 174.002 175.800 -0.460 0.000 1.195 239 F CA -0.710 57.093 58.000 -0.329 0.000 0.993 239 F CB 1.093 39.983 39.000 -0.185 0.000 1.259 239 F HN 0.004 nan 8.300 nan 0.000 0.478 240 H N 6.185 125.101 119.070 -0.257 0.000 2.800 240 H HA 0.288 4.842 4.556 -0.004 0.000 0.322 240 H C 0.400 175.479 175.328 -0.414 0.000 0.979 240 H CA -0.618 55.246 56.048 -0.306 0.000 1.277 240 H CB 2.070 31.751 29.762 -0.134 0.000 1.484 240 H HN 0.666 nan 8.280 nan 0.000 0.512 241 K N 1.828 121.965 120.400 -0.439 0.000 2.209 241 K HA -0.073 4.244 4.320 -0.004 0.000 0.204 241 K C 1.944 178.544 176.600 0.000 0.000 1.048 241 K CA 1.126 57.240 56.287 -0.288 0.000 0.940 241 K CB 0.169 32.530 32.500 -0.232 0.000 0.729 241 K HN 0.627 nan 8.250 nan 0.000 0.451 242 G N 0.566 109.311 108.800 -0.091 0.000 2.744 242 G HA2 -0.160 3.797 3.960 -0.004 0.000 0.211 242 G HA3 -0.160 3.797 3.960 -0.004 0.000 0.211 242 G C 1.063 175.660 174.900 -0.506 0.000 1.143 242 G CA 0.047 44.967 45.100 -0.301 0.000 0.788 242 G HN 0.221 nan 8.290 nan 0.000 0.534 243 R N -0.658 119.759 120.500 -0.140 0.000 2.600 243 R HA 0.262 4.599 4.340 -0.004 0.000 0.392 243 R C -0.408 175.963 176.300 0.118 0.000 1.032 243 R CA -0.161 55.912 56.100 -0.044 0.000 1.139 243 R CB 0.678 30.976 30.300 -0.003 0.000 1.400 243 R HN 0.155 nan 8.270 nan 0.000 0.566 244 Q N 0.847 120.782 119.800 0.225 0.000 2.389 244 Q HA 0.465 4.802 4.340 -0.004 0.000 0.277 244 Q C -1.170 174.962 176.000 0.220 0.000 1.082 244 Q CA -0.590 55.345 55.803 0.221 0.000 0.810 244 Q CB 3.177 32.052 28.738 0.228 0.000 1.374 244 Q HN 0.090 nan 8.270 nan 0.000 0.422 245 L N 1.849 123.162 121.223 0.150 0.000 2.381 245 L HA 0.417 4.754 4.340 -0.004 0.000 0.274 245 L C -0.803 176.156 176.870 0.147 0.000 0.988 245 L CA -1.049 53.838 54.840 0.080 0.000 0.824 245 L CB 1.555 43.613 42.059 -0.002 0.000 1.263 245 L HN 0.588 nan 8.230 nan 0.000 0.410 246 Y N 2.729 123.071 120.300 0.069 0.000 2.442 246 Y HA 0.396 4.943 4.550 -0.004 0.000 0.330 246 Y C 1.191 177.159 175.900 0.114 0.000 1.129 246 Y CA 1.275 59.441 58.100 0.109 0.000 1.365 246 Y CB 1.066 39.596 38.460 0.117 0.000 1.233 246 Y HN 0.799 nan 8.280 nan 0.000 0.529 247 G N 4.208 112.785 108.800 -0.371 0.000 2.195 247 G HA2 -0.345 3.613 3.960 -0.004 0.000 0.246 247 G HA3 -0.345 3.613 3.960 -0.004 0.000 0.246 247 G C 0.583 175.465 174.900 -0.030 0.000 0.984 247 G CA 0.357 45.358 45.100 -0.164 0.000 0.633 247 G HN 0.746 nan 8.290 nan 0.000 0.525 248 L N 0.095 121.319 121.223 0.002 0.000 2.056 248 L HA 0.187 4.524 4.340 -0.004 0.000 0.207 248 L C 2.364 179.255 176.870 0.035 0.000 1.078 248 L CA 2.778 57.632 54.840 0.022 0.000 0.749 248 L CB -0.823 41.258 42.059 0.037 0.000 0.901 248 L HN 0.436 nan 8.230 nan 0.000 0.433 249 Y N 0.828 121.088 120.300 -0.067 0.000 2.081 249 Y HA -0.316 4.232 4.550 -0.004 0.000 0.280 249 Y C 2.332 178.170 175.900 -0.104 0.000 1.163 249 Y CA 2.348 60.402 58.100 -0.076 0.000 1.135 249 Y CB -0.348 38.062 38.460 -0.083 0.000 0.970 249 Y HN 0.340 nan 8.280 nan 0.000 0.498 250 E N 0.238 120.271 120.200 -0.279 0.000 2.110 250 E HA -0.118 4.229 4.350 -0.004 0.000 0.193 250 E C 2.362 178.783 176.600 -0.298 0.000 0.988 250 E CA 1.280 57.420 56.400 -0.432 0.000 0.804 250 E CB -0.514 28.920 29.700 -0.443 0.000 0.745 250 E HN 0.569 nan 8.360 nan 0.000 0.458 251 A N 0.724 123.450 122.820 -0.155 0.000 1.902 251 A HA -0.232 4.085 4.320 -0.004 0.000 0.217 251 A C 2.010 179.536 177.584 -0.097 0.000 1.181 251 A CA 1.417 53.409 52.037 -0.075 0.000 0.623 251 A CB -0.339 18.659 19.000 -0.003 0.000 0.818 251 A HN 0.190 nan 8.150 nan 0.000 0.443 252 Q N -1.033 118.691 119.800 -0.126 0.000 2.331 252 Q HA -0.092 4.246 4.340 -0.004 0.000 0.203 252 Q C 2.058 177.957 176.000 -0.167 0.000 0.944 252 Q CA 0.619 56.356 55.803 -0.110 0.000 0.892 252 Q CB -0.076 28.626 28.738 -0.061 0.000 0.983 252 Q HN 0.597 nan 8.270 nan 0.000 0.482 253 Q N 0.950 120.570 119.800 -0.301 0.000 2.096 253 Q HA -0.187 4.151 4.340 -0.004 0.000 0.204 253 Q C 1.362 177.252 176.000 -0.185 0.000 0.982 253 Q CA 1.366 56.986 55.803 -0.305 0.000 0.850 253 Q CB -0.114 28.352 28.738 -0.453 0.000 0.901 253 Q HN 0.419 nan 8.270 nan 0.000 0.422 254 D N 0.289 120.594 120.400 -0.159 0.000 2.091 254 D HA -0.058 4.579 4.640 -0.004 0.000 0.199 254 D C 0.581 176.841 176.300 -0.067 0.000 0.980 254 D CA 0.909 54.849 54.000 -0.099 0.000 0.831 254 D CB 0.010 40.765 40.800 -0.075 0.000 0.987 254 D HN 0.083 nan 8.370 nan 0.000 0.460 255 N N -0.793 117.872 118.700 -0.058 0.000 2.519 255 N HA 0.282 5.020 4.740 -0.004 0.000 0.286 255 N C 0.267 175.751 175.510 -0.042 0.000 1.079 255 N CA -0.157 52.868 53.050 -0.042 0.000 0.878 255 N CB 1.683 40.153 38.487 -0.028 0.000 1.375 255 N HN -0.114 nan 8.380 nan 0.000 0.514 256 A N 3.543 126.338 122.820 -0.040 0.000 1.954 256 A HA -0.185 4.132 4.320 -0.004 0.000 0.222 256 A C 0.297 177.870 177.584 -0.019 0.000 1.199 256 A CA 1.645 53.664 52.037 -0.030 0.000 0.657 256 A CB -0.254 18.733 19.000 -0.022 0.000 0.823 256 A HN 0.761 nan 8.150 nan 0.000 0.463 257 E N -0.402 119.787 120.200 -0.018 0.000 2.795 257 E HA 0.323 4.670 4.350 -0.004 0.000 0.226 257 E C -2.843 173.744 176.600 -0.021 0.000 1.088 257 E CA -2.115 54.278 56.400 -0.013 0.000 0.812 257 E CB 1.204 30.899 29.700 -0.008 0.000 1.328 257 E HN 0.245 nan 8.360 nan 0.000 0.410 258 P HA 0.003 nan 4.420 nan 0.000 0.268 258 P C 0.441 177.701 177.300 -0.066 0.000 1.204 258 P CA -0.150 62.925 63.100 -0.043 0.000 0.768 258 P CB 0.700 32.384 31.700 -0.027 0.000 0.842 259 N N 2.426 121.066 118.700 -0.100 0.000 2.137 259 N HA -0.150 4.588 4.740 -0.004 0.000 0.190 259 N C 0.809 176.238 175.510 -0.134 0.000 1.017 259 N CA 1.380 54.363 53.050 -0.112 0.000 0.859 259 N CB -0.005 38.401 38.487 -0.135 0.000 1.002 259 N HN 0.593 nan 8.380 nan 0.000 0.428 260 R N -1.022 119.353 120.500 -0.209 0.000 2.716 260 R HA 0.533 4.870 4.340 -0.004 0.000 0.271 260 R C -1.684 174.519 176.300 -0.162 0.000 1.028 260 R CA -0.672 55.313 56.100 -0.191 0.000 0.883 260 R CB 1.057 31.212 30.300 -0.241 0.000 1.250 260 R HN -0.137 nan 8.270 nan 0.000 0.465 261 L N 1.770 122.950 121.223 -0.073 0.000 2.408 261 L HA 0.519 4.856 4.340 -0.004 0.000 0.268 261 L C -1.268 175.614 176.870 0.021 0.000 0.986 261 L CA -1.369 53.482 54.840 0.019 0.000 0.820 261 L CB 2.247 44.280 42.059 -0.044 0.000 1.303 261 L HN 0.516 nan 8.230 nan 0.000 0.411 262 L N 3.891 125.183 121.223 0.115 0.000 2.287 262 L HA 0.519 4.856 4.340 -0.004 0.000 0.287 262 L C -0.683 176.151 176.870 -0.060 0.000 1.022 262 L CA -0.278 54.582 54.840 0.034 0.000 0.814 262 L CB 1.727 43.866 42.059 0.132 0.000 1.217 262 L HN 0.247 nan 8.230 nan 0.000 0.420 263 V N 6.493 126.314 119.914 -0.154 0.000 2.348 263 V HA 0.500 4.617 4.120 -0.004 0.000 0.270 263 V C 0.293 176.231 176.094 -0.260 0.000 1.037 263 V CA -0.350 61.826 62.300 -0.207 0.000 0.872 263 V CB 0.993 32.661 31.823 -0.257 0.000 1.002 263 V HN 0.664 nan 8.190 nan 0.000 0.464 264 V N 2.024 121.818 119.914 -0.200 0.000 3.229 264 V HA 0.568 4.686 4.120 -0.004 0.000 0.310 264 V C 0.981 176.948 176.094 -0.211 0.000 1.206 264 V CA -0.418 61.760 62.300 -0.204 0.000 1.051 264 V CB 1.884 33.627 31.823 -0.134 0.000 1.183 264 V HN 0.664 nan 8.190 nan 0.000 0.466 265 E N 0.325 120.404 120.200 -0.200 0.000 2.060 265 E HA 0.264 4.612 4.350 -0.004 0.000 0.189 265 E C 0.846 177.302 176.600 -0.240 0.000 0.974 265 E CA 1.009 57.292 56.400 -0.195 0.000 0.808 265 E CB 0.265 29.868 29.700 -0.161 0.000 0.768 265 E HN 0.998 nan 8.360 nan 0.000 0.453 266 G N -1.447 107.163 108.800 -0.317 0.000 2.733 266 G HA2 0.271 4.228 3.960 -0.004 0.000 0.288 266 G HA3 0.271 4.228 3.960 -0.004 0.000 0.288 266 G C -0.164 174.429 174.900 -0.512 0.000 1.373 266 G CA -0.225 44.564 45.100 -0.519 0.000 0.895 266 G HN 0.247 nan 8.290 nan 0.000 0.479 267 Y N -1.191 118.742 120.300 -0.610 0.000 2.333 267 Y HA 0.015 4.562 4.550 -0.004 0.000 0.290 267 Y C 2.591 178.153 175.900 -0.563 0.000 1.144 267 Y CA 1.489 59.106 58.100 -0.804 0.000 1.228 267 Y CB -0.446 37.062 38.460 -1.587 0.000 0.985 267 Y HN 0.356 nan 8.280 nan 0.000 0.542 268 M N 1.317 120.564 119.600 -0.587 0.000 2.254 268 M HA -0.104 4.374 4.480 -0.004 0.000 0.265 268 M C 1.178 177.348 176.300 -0.217 0.000 1.066 268 M CA 1.491 56.592 55.300 -0.332 0.000 1.123 268 M CB -0.456 31.989 32.600 -0.258 0.000 1.388 268 M HN 0.164 nan 8.290 nan 0.000 0.425 269 D N -0.508 119.744 120.400 -0.247 0.000 2.097 269 D HA -0.141 4.497 4.640 -0.004 0.000 0.195 269 D C 2.139 178.345 176.300 -0.158 0.000 0.989 269 D CA 1.532 55.422 54.000 -0.184 0.000 0.827 269 D CB -0.568 40.126 40.800 -0.177 0.000 0.966 269 D HN 0.274 nan 8.370 nan 0.000 0.456 270 V N 1.059 120.898 119.914 -0.125 0.000 2.287 270 V HA -0.229 3.889 4.120 -0.004 0.000 0.248 270 V C 2.700 178.711 176.094 -0.139 0.000 1.053 270 V CA 1.208 63.464 62.300 -0.074 0.000 1.027 270 V CB -0.473 31.396 31.823 0.077 0.000 0.646 270 V HN 0.052 nan 8.190 nan 0.000 0.447 271 V N -0.040 119.724 119.914 -0.251 0.000 2.270 271 V HA -0.217 3.901 4.120 -0.004 0.000 0.245 271 V C 2.699 178.760 176.094 -0.056 0.000 1.043 271 V CA 1.893 64.017 62.300 -0.295 0.000 1.014 271 V CB -1.143 30.537 31.823 -0.239 0.000 0.645 271 V HN 0.556 nan 8.190 nan 0.000 0.447 272 A N -0.153 122.634 122.820 -0.055 0.000 1.892 272 A HA -0.238 4.079 4.320 -0.004 0.000 0.218 272 A C 2.244 179.819 177.584 -0.013 0.000 1.188 272 A CA 2.212 54.239 52.037 -0.017 0.000 0.631 272 A CB -0.689 18.267 19.000 -0.073 0.000 0.822 272 A HN 0.491 nan 8.150 nan 0.000 0.447 273 L N -0.990 120.158 121.223 -0.126 0.000 2.017 273 L HA -0.216 4.121 4.340 -0.004 0.000 0.208 273 L C 3.158 179.980 176.870 -0.081 0.000 1.073 273 L CA 1.065 55.786 54.840 -0.199 0.000 0.745 273 L CB -0.629 41.247 42.059 -0.306 0.000 0.894 273 L HN 0.470 nan 8.230 nan 0.000 0.432 274 A N -0.282 122.530 122.820 -0.013 0.000 1.903 274 A HA -0.354 3.963 4.320 -0.004 0.000 0.219 274 A C 2.184 179.800 177.584 0.053 0.000 1.191 274 A CA 2.263 54.341 52.037 0.068 0.000 0.638 274 A CB -0.696 18.485 19.000 0.301 0.000 0.823 274 A HN 0.445 nan 8.150 nan 0.000 0.451 275 Q N -1.438 118.404 119.800 0.070 0.000 2.234 275 Q HA -0.164 4.173 4.340 -0.004 0.000 0.206 275 Q C 0.888 176.830 176.000 -0.096 0.000 0.980 275 Q CA 1.732 57.534 55.803 -0.003 0.000 0.869 275 Q CB -0.512 28.235 28.738 0.015 0.000 0.912 275 Q HN 0.748 nan 8.270 nan 0.000 0.436 276 Y N -1.175 119.065 120.300 -0.100 0.000 2.532 276 Y HA 0.330 4.877 4.550 -0.005 0.000 0.283 276 Y C 1.369 177.212 175.900 -0.094 0.000 1.181 276 Y CA 0.357 58.395 58.100 -0.103 0.000 1.256 276 Y CB 0.495 38.869 38.460 -0.144 0.000 1.112 276 Y HN 0.238 nan 8.280 nan 0.000 0.521 277 G N 0.528 109.330 108.800 0.003 0.000 2.179 277 G HA2 -0.308 3.649 3.960 -0.004 0.000 0.260 277 G HA3 -0.308 3.649 3.960 -0.004 0.000 0.260 277 G C 0.216 175.093 174.900 -0.038 0.000 0.977 277 G CA -0.006 45.086 45.100 -0.014 0.000 0.641 277 G HN 0.335 nan 8.290 nan 0.000 0.533 278 I N 2.517 123.015 120.570 -0.119 0.000 2.260 278 I HA 0.159 4.326 4.170 -0.004 0.000 0.297 278 I C 0.909 176.757 176.117 -0.447 0.000 1.143 278 I CA -0.390 60.696 61.300 -0.356 0.000 1.271 278 I CB 0.357 38.103 38.000 -0.422 0.000 1.461 278 I HN 0.299 nan 8.210 nan 0.000 0.530 279 N N 5.842 124.348 118.700 -0.322 0.000 2.327 279 N HA -0.073 4.664 4.740 -0.004 0.000 0.231 279 N C -0.094 175.382 175.510 -0.057 0.000 1.130 279 N CA -0.242 52.733 53.050 -0.124 0.000 0.845 279 N CB -0.022 38.452 38.487 -0.021 0.000 1.073 279 N HN 0.642 nan 8.380 nan 0.000 0.496 280 Y N -3.025 117.276 120.300 0.002 0.000 2.777 280 Y HA 0.699 5.247 4.550 -0.004 0.000 0.248 280 Y C -0.158 175.734 175.900 -0.013 0.000 1.127 280 Y CA -1.813 56.279 58.100 -0.014 0.000 1.149 280 Y CB -0.380 38.067 38.460 -0.021 0.000 1.230 280 Y HN 0.179 nan 8.280 nan 0.000 0.586 281 A N 1.521 124.280 122.820 -0.102 0.000 2.306 281 A HA 0.850 5.167 4.320 -0.004 0.000 0.314 281 A C -0.066 177.521 177.584 0.005 0.000 1.164 281 A CA -0.009 51.999 52.037 -0.048 0.000 0.822 281 A CB 0.850 19.781 19.000 -0.116 0.000 1.130 281 A HN 0.832 nan 8.150 nan 0.000 0.496 282 V N -1.898 118.014 119.914 -0.004 0.000 3.167 282 V HA 1.005 5.122 4.120 -0.004 0.000 0.310 282 V C -0.288 175.797 176.094 -0.015 0.000 1.207 282 V CA -0.458 61.851 62.300 0.015 0.000 1.059 282 V CB 1.500 33.318 31.823 -0.009 0.000 1.079 282 V HN 2.014 nan 8.190 nan 0.000 0.446 283 A N 1.063 123.897 122.820 0.024 0.000 2.437 283 A HA 0.789 5.106 4.320 -0.004 0.000 0.293 283 A C -0.223 177.321 177.584 -0.066 0.000 1.038 283 A CA 0.109 52.126 52.037 -0.032 0.000 0.708 283 A CB 1.380 20.385 19.000 0.008 0.000 1.251 283 A HN 1.990 nan 8.150 nan 0.000 0.409 284 S N 2.138 117.725 115.700 -0.188 0.000 2.549 284 S HA 0.317 4.785 4.470 -0.004 0.000 0.283 284 S C 0.697 175.240 174.600 -0.094 0.000 1.320 284 S CA -0.194 57.830 58.200 -0.294 0.000 1.058 284 S CB 0.068 63.050 63.200 -0.364 0.000 0.882 284 S HN 0.626 nan 8.310 nan 0.000 0.498 285 L N 3.990 125.209 121.223 -0.007 0.000 2.408 285 L HA 0.317 4.655 4.340 -0.004 0.000 0.215 285 L C 1.809 178.726 176.870 0.079 0.000 1.081 285 L CA 0.354 55.245 54.840 0.086 0.000 0.840 285 L CB -0.676 41.488 42.059 0.175 0.000 1.002 285 L HN 0.845 nan 8.230 nan 0.000 0.468 286 G N -0.414 108.442 108.800 0.093 0.000 2.582 286 G HA2 0.164 4.122 3.960 -0.004 0.000 0.232 286 G HA3 0.164 4.122 3.960 -0.004 0.000 0.232 286 G C 0.962 175.907 174.900 0.074 0.000 1.458 286 G CA 0.629 45.776 45.100 0.079 0.000 1.062 286 G HN 0.166 nan 8.290 nan 0.000 0.566 287 T N -2.949 111.649 114.554 0.073 0.000 3.044 287 T HA 0.356 4.703 4.350 -0.004 0.000 0.250 287 T C 0.735 175.486 174.700 0.085 0.000 1.081 287 T CA 0.845 62.986 62.100 0.067 0.000 1.040 287 T CB -0.221 68.680 68.868 0.056 0.000 0.962 287 T HN 1.061 nan 8.240 nan 0.000 0.506 288 S N -0.530 115.236 115.700 0.111 0.000 2.611 288 S HA 0.472 4.939 4.470 -0.004 0.000 0.268 288 S C -0.896 173.823 174.600 0.198 0.000 1.156 288 S CA -0.974 57.307 58.200 0.135 0.000 0.817 288 S CB 1.118 64.385 63.200 0.112 0.000 1.122 288 S HN 0.039 nan 8.310 nan 0.000 0.466 289 T N 2.890 117.571 114.554 0.212 0.000 2.851 289 T HA 0.582 4.929 4.350 -0.004 0.000 0.298 289 T C 0.518 175.352 174.700 0.224 0.000 0.977 289 T CA 0.245 62.527 62.100 0.303 0.000 1.126 289 T CB 0.383 69.374 68.868 0.206 0.000 0.916 289 T HN 0.907 nan 8.240 nan 0.000 0.529 290 T N 0.018 114.689 114.554 0.196 0.000 2.938 290 T HA 0.689 5.036 4.350 -0.004 0.000 0.285 290 T C 1.621 176.295 174.700 -0.044 0.000 1.028 290 T CA -0.441 61.633 62.100 -0.043 0.000 1.005 290 T CB 1.305 70.005 68.868 -0.279 0.000 1.157 290 T HN 0.393 nan 8.240 nan 0.000 0.550 291 A N 0.611 123.400 122.820 -0.052 0.000 1.902 291 A HA -0.053 4.264 4.320 -0.004 0.000 0.217 291 A C 1.969 179.413 177.584 -0.232 0.000 1.181 291 A CA 1.690 53.669 52.037 -0.097 0.000 0.623 291 A CB -1.125 17.914 19.000 0.064 0.000 0.818 291 A HN 0.934 nan 8.150 nan 0.000 0.443 292 D N -0.665 119.623 120.400 -0.185 0.000 2.123 292 D HA -0.189 4.449 4.640 -0.004 0.000 0.196 292 D C 1.635 177.856 176.300 -0.133 0.000 0.992 292 D CA 1.818 55.710 54.000 -0.180 0.000 0.833 292 D CB -0.541 40.134 40.800 -0.208 0.000 0.954 292 D HN 0.766 nan 8.370 nan 0.000 0.455 293 H N 0.272 119.285 119.070 -0.095 0.000 2.321 293 H HA -0.067 4.486 4.556 -0.005 0.000 0.300 293 H C 2.279 177.512 175.328 -0.158 0.000 1.087 293 H CA 0.363 56.353 56.048 -0.096 0.000 1.319 293 H CB 0.194 29.916 29.762 -0.066 0.000 1.379 293 H HN 0.052 nan 8.280 nan 0.000 0.501 294 I N 1.229 121.759 120.570 -0.066 0.000 2.208 294 I HA -0.265 3.902 4.170 -0.004 0.000 0.245 294 I C 2.127 178.123 176.117 -0.202 0.000 1.097 294 I CA 1.470 62.663 61.300 -0.178 0.000 1.363 294 I CB -1.068 36.837 38.000 -0.158 0.000 1.051 294 I HN 0.432 nan 8.210 nan 0.000 0.413 295 Q N -0.266 119.374 119.800 -0.266 0.000 2.079 295 Q HA -0.190 4.147 4.340 -0.004 0.000 0.200 295 Q C 2.274 178.246 176.000 -0.047 0.000 0.974 295 Q CA 1.033 56.741 55.803 -0.157 0.000 0.840 295 Q CB -0.133 28.490 28.738 -0.191 0.000 0.898 295 Q HN 0.281 nan 8.270 nan 0.000 0.430 296 L N 0.628 121.819 121.223 -0.053 0.000 1.989 296 L HA -0.200 4.138 4.340 -0.004 0.000 0.211 296 L C 2.114 178.956 176.870 -0.046 0.000 1.071 296 L CA 1.652 56.481 54.840 -0.018 0.000 0.749 296 L CB -1.004 41.067 42.059 0.019 0.000 0.890 296 L HN 0.255 nan 8.230 nan 0.000 0.431 297 L N -2.061 119.083 121.223 -0.131 0.000 1.990 297 L HA -0.284 4.054 4.340 -0.004 0.000 0.213 297 L C 2.315 179.066 176.870 -0.199 0.000 1.072 297 L CA 1.403 56.096 54.840 -0.245 0.000 0.755 297 L CB -0.653 41.119 42.059 -0.479 0.000 0.889 297 L HN 0.148 nan 8.230 nan 0.000 0.432 298 F N -0.521 119.409 119.950 -0.034 0.000 2.661 298 F HA -0.032 4.493 4.527 -0.004 0.000 0.298 298 F C 2.536 178.329 175.800 -0.013 0.000 1.137 298 F CA 0.554 58.541 58.000 -0.022 0.000 1.454 298 F CB -0.523 38.471 39.000 -0.011 0.000 1.103 298 F HN -0.045 nan 8.300 nan 0.000 0.577 299 R N -0.050 120.530 120.500 0.134 0.000 2.153 299 R HA 0.056 4.394 4.340 -0.004 0.000 0.218 299 R C 2.108 178.442 176.300 0.057 0.000 1.072 299 R CA 1.089 57.238 56.100 0.082 0.000 0.990 299 R CB -0.107 30.224 30.300 0.050 0.000 0.889 299 R HN 0.155 nan 8.270 nan 0.000 0.452 300 A N -1.085 121.759 122.820 0.040 0.000 1.956 300 A HA 0.126 4.444 4.320 -0.004 0.000 0.212 300 A C 1.007 178.607 177.584 0.026 0.000 1.188 300 A CA 1.067 53.116 52.037 0.020 0.000 0.675 300 A CB 0.251 19.250 19.000 -0.003 0.000 0.845 300 A HN 0.311 nan 8.150 nan 0.000 0.455 301 T N -2.402 112.181 114.554 0.048 0.000 2.841 301 T HA 0.377 4.724 4.350 -0.004 0.000 0.296 301 T C -0.467 174.341 174.700 0.180 0.000 1.166 301 T CA -0.590 61.547 62.100 0.061 0.000 1.007 301 T CB 1.131 70.001 68.868 0.004 0.000 1.253 301 T HN 0.109 nan 8.240 nan 0.000 0.511 302 N N 1.857 120.644 118.700 0.145 0.000 2.254 302 N HA 0.119 4.856 4.740 -0.004 0.000 0.190 302 N C -0.272 175.374 175.510 0.227 0.000 1.107 302 N CA 0.094 53.258 53.050 0.190 0.000 0.869 302 N CB 0.175 38.696 38.487 0.057 0.000 0.983 302 N HN 0.447 nan 8.380 nan 0.000 0.487 303 N N 1.050 119.834 118.700 0.139 0.000 2.682 303 N HA 0.170 4.907 4.740 -0.004 0.000 0.252 303 N C -1.612 173.898 175.510 0.001 0.000 1.081 303 N CA -0.163 52.924 53.050 0.061 0.000 0.844 303 N CB 0.842 39.322 38.487 -0.011 0.000 1.167 303 N HN -0.325 nan 8.380 nan 0.000 0.523 304 V N 4.328 124.242 119.914 -0.001 0.000 2.435 304 V HA 0.553 4.670 4.120 -0.004 0.000 0.290 304 V C 0.318 176.307 176.094 -0.175 0.000 1.030 304 V CA -0.656 61.554 62.300 -0.150 0.000 0.881 304 V CB 1.555 33.171 31.823 -0.344 0.000 0.983 304 V HN 0.421 nan 8.190 nan 0.000 0.445 305 I N 3.647 124.103 120.570 -0.189 0.000 2.389 305 I HA 0.385 4.553 4.170 -0.004 0.000 0.288 305 I C -0.557 175.387 176.117 -0.288 0.000 0.999 305 I CA -0.214 60.946 61.300 -0.232 0.000 1.129 305 I CB 1.636 39.551 38.000 -0.141 0.000 1.288 305 I HN 0.506 nan 8.210 nan 0.000 0.444 306 C N 5.254 124.304 119.300 -0.417 0.000 2.285 306 C HA 0.314 4.771 4.460 -0.004 0.000 0.335 306 C C 0.516 175.223 174.990 -0.472 0.000 1.267 306 C CA -0.712 58.045 59.018 -0.435 0.000 1.762 306 C CB 0.372 27.904 27.740 -0.347 0.000 2.365 306 C HN 0.848 nan 8.230 nan 0.000 0.527 307 C N 6.217 125.198 119.300 -0.533 0.000 2.239 307 C HA 0.662 5.119 4.460 -0.004 0.000 0.323 307 C C -0.636 174.021 174.990 -0.555 0.000 1.205 307 C CA -0.359 58.402 59.018 -0.428 0.000 1.584 307 C CB -1.770 25.829 27.740 -0.234 0.000 2.201 307 C HN 0.843 nan 8.230 nan 0.000 0.475 308 Y N 2.781 122.941 120.300 -0.234 0.000 2.528 308 Y HA 0.401 4.948 4.550 -0.005 0.000 0.335 308 Y C 0.896 176.827 175.900 0.052 0.000 1.093 308 Y CA -0.476 57.587 58.100 -0.062 0.000 1.134 308 Y CB 0.659 39.138 38.460 0.032 0.000 1.253 308 Y HN 0.559 nan 8.280 nan 0.000 0.478 309 D N 0.313 120.876 120.400 0.272 0.000 2.382 309 D HA 0.032 4.669 4.640 -0.004 0.000 0.240 309 D C 0.762 177.252 176.300 0.317 0.000 1.146 309 D CA 0.533 54.668 54.000 0.224 0.000 0.897 309 D CB 1.535 42.422 40.800 0.146 0.000 1.197 309 D HN 0.971 nan 8.370 nan 0.000 0.432 310 G N 1.259 110.197 108.800 0.229 0.000 2.777 310 G HA2 -0.092 3.865 3.960 -0.004 0.000 0.211 310 G HA3 -0.092 3.865 3.960 -0.004 0.000 0.211 310 G C 0.403 175.346 174.900 0.072 0.000 1.149 310 G CA -0.033 45.177 45.100 0.184 0.000 0.785 310 G HN 0.565 nan 8.290 nan 0.000 0.536 311 D N -0.607 119.839 120.400 0.077 0.000 2.354 311 D HA 0.024 4.662 4.640 -0.004 0.000 0.238 311 D C 1.456 177.774 176.300 0.030 0.000 1.250 311 D CA -0.548 53.476 54.000 0.041 0.000 0.911 311 D CB 0.643 41.470 40.800 0.045 0.000 1.163 311 D HN 0.032 nan 8.370 nan 0.000 0.456 312 R N 0.029 120.534 120.500 0.008 0.000 2.120 312 R HA -0.128 4.209 4.340 -0.004 0.000 0.234 312 R C 2.033 178.347 176.300 0.022 0.000 1.123 312 R CA 1.422 57.520 56.100 -0.004 0.000 0.975 312 R CB -0.460 29.829 30.300 -0.018 0.000 0.866 312 R HN 0.600 nan 8.270 nan 0.000 0.446 313 A N -0.186 122.658 122.820 0.040 0.000 1.930 313 A HA -0.050 4.267 4.320 -0.004 0.000 0.217 313 A C 2.263 179.896 177.584 0.082 0.000 1.175 313 A CA 1.592 53.662 52.037 0.055 0.000 0.627 313 A CB -0.990 18.044 19.000 0.055 0.000 0.815 313 A HN 0.538 nan 8.150 nan 0.000 0.443 314 G N -0.680 108.190 108.800 0.117 0.000 2.408 314 G HA2 -0.175 3.783 3.960 -0.004 0.000 0.217 314 G HA3 -0.175 3.783 3.960 -0.004 0.000 0.217 314 G C 1.721 176.693 174.900 0.120 0.000 1.150 314 G CA 0.679 45.890 45.100 0.184 0.000 0.776 314 G HN 0.549 nan 8.290 nan 0.000 0.542 315 R N 0.226 120.800 120.500 0.123 0.000 2.148 315 R HA -0.002 4.335 4.340 -0.004 0.000 0.223 315 R C 1.852 178.245 176.300 0.155 0.000 1.088 315 R CA 1.069 57.248 56.100 0.132 0.000 0.985 315 R CB -0.093 30.205 30.300 -0.003 0.000 0.880 315 R HN 0.237 nan 8.270 nan 0.000 0.451 316 D N 0.840 121.291 120.400 0.085 0.000 2.103 316 D HA -0.070 4.567 4.640 -0.004 0.000 0.199 316 D C 1.866 178.232 176.300 0.110 0.000 0.978 316 D CA 1.435 55.496 54.000 0.102 0.000 0.829 316 D CB -0.234 40.603 40.800 0.062 0.000 0.981 316 D HN 0.157 nan 8.370 nan 0.000 0.464 317 A N 1.105 123.936 122.820 0.018 0.000 1.940 317 A HA -0.090 4.227 4.320 -0.004 0.000 0.219 317 A C 2.291 179.720 177.584 -0.258 0.000 1.176 317 A CA 2.278 54.289 52.037 -0.043 0.000 0.631 317 A CB -0.701 18.319 19.000 0.034 0.000 0.814 317 A HN 0.235 nan 8.150 nan 0.000 0.446 318 A N -1.364 121.111 122.820 -0.575 0.000 1.933 318 A HA -0.186 4.131 4.320 -0.004 0.000 0.218 318 A C 2.098 179.778 177.584 0.160 0.000 1.175 318 A CA 1.333 53.050 52.037 -0.534 0.000 0.628 318 A CB -0.837 17.862 19.000 -0.502 0.000 0.814 318 A HN 0.865 nan 8.150 nan 0.000 0.444 319 W N 0.302 121.705 121.300 0.172 0.000 2.381 319 W HA -0.206 4.451 4.660 -0.005 0.000 0.301 319 W C 2.033 178.603 176.519 0.085 0.000 1.205 319 W CA 1.692 59.115 57.345 0.130 0.000 1.285 319 W CB -0.479 28.973 29.460 -0.015 0.000 1.133 319 W HN 0.414 nan 8.180 nan 0.000 0.521 320 C N 0.771 120.136 119.300 0.109 0.000 2.429 320 C HA -0.140 4.317 4.460 -0.004 0.000 0.277 320 C C 3.172 178.175 174.990 0.021 0.000 1.262 320 C CA 1.751 60.791 59.018 0.037 0.000 1.733 320 C CB -1.580 26.227 27.740 0.111 0.000 2.010 320 C HN 0.462 nan 8.230 nan 0.000 0.483 321 A N 0.416 123.297 122.820 0.102 0.000 1.883 321 A HA -0.179 4.138 4.320 -0.004 0.000 0.217 321 A C 2.059 179.742 177.584 0.165 0.000 1.186 321 A CA 1.945 54.092 52.037 0.183 0.000 0.624 321 A CB -0.782 18.419 19.000 0.335 0.000 0.822 321 A HN 0.496 nan 8.150 nan 0.000 0.444 322 L N 0.058 121.366 121.223 0.142 0.000 2.012 322 L HA -0.176 4.162 4.340 -0.004 0.000 0.210 322 L C 2.151 178.926 176.870 -0.159 0.000 1.073 322 L CA 2.721 57.601 54.840 0.067 0.000 0.748 322 L CB -0.985 40.998 42.059 -0.127 0.000 0.891 322 L HN 0.584 nan 8.230 nan 0.000 0.431 323 E N -1.301 118.670 120.200 -0.382 0.000 2.085 323 E HA -0.226 4.121 4.350 -0.004 0.000 0.194 323 E C 1.890 178.442 176.600 -0.081 0.000 0.994 323 E CA 1.906 58.118 56.400 -0.315 0.000 0.801 323 E CB -0.077 29.424 29.700 -0.333 0.000 0.743 323 E HN 0.580 nan 8.360 nan 0.000 0.453 324 T N -0.156 114.398 114.554 0.001 0.000 2.833 324 T HA -0.098 4.249 4.350 -0.004 0.000 0.269 324 T C 1.613 176.440 174.700 0.211 0.000 1.054 324 T CA 1.118 63.279 62.100 0.101 0.000 1.135 324 T CB -0.037 68.895 68.868 0.108 0.000 0.869 324 T HN 0.254 nan 8.240 nan 0.000 0.466 325 A N 0.510 123.448 122.820 0.196 0.000 2.044 325 A HA 0.276 4.593 4.320 -0.004 0.000 0.213 325 A C 2.000 179.744 177.584 0.268 0.000 1.169 325 A CA 0.168 52.391 52.037 0.310 0.000 0.724 325 A CB -0.414 18.751 19.000 0.275 0.000 0.840 325 A HN 0.288 nan 8.150 nan 0.000 0.463 326 L N 0.445 121.737 121.223 0.115 0.000 2.021 326 L HA -0.139 4.198 4.340 -0.004 0.000 0.215 326 L C -0.739 176.121 176.870 -0.017 0.000 1.074 326 L CA 2.374 57.235 54.840 0.035 0.000 0.760 326 L CB -1.568 40.468 42.059 -0.038 0.000 0.889 326 L HN 0.197 nan 8.230 nan 0.000 0.433 327 P HA -0.163 nan 4.420 nan 0.000 0.223 327 P C 0.672 177.695 177.300 -0.461 0.000 1.144 327 P CA 1.393 64.291 63.100 -0.337 0.000 0.783 327 P CB -0.091 31.291 31.700 -0.530 0.000 0.771 328 Y N -2.773 117.538 120.300 0.019 0.000 2.485 328 Y HA 0.226 4.774 4.550 -0.004 0.000 0.260 328 Y C 1.117 176.947 175.900 -0.117 0.000 1.173 328 Y CA -0.115 57.984 58.100 -0.001 0.000 1.252 328 Y CB -0.282 38.245 38.460 0.111 0.000 1.123 328 Y HN -0.151 nan 8.280 nan 0.000 0.524 329 M N 2.169 121.765 119.600 -0.006 0.000 3.586 329 M HA 0.124 4.601 4.480 -0.004 0.000 0.225 329 M C 0.345 176.585 176.300 -0.099 0.000 1.428 329 M CA -0.140 55.110 55.300 -0.084 0.000 1.613 329 M CB -1.614 30.985 32.600 -0.003 0.000 1.063 329 M HN 0.170 nan 8.290 nan 0.000 0.593 330 T N -2.063 112.408 114.554 -0.139 0.000 2.898 330 T HA 0.209 4.556 4.350 -0.004 0.000 0.301 330 T C 0.265 174.899 174.700 -0.110 0.000 1.049 330 T CA -0.814 61.222 62.100 -0.106 0.000 1.095 330 T CB 1.119 69.928 68.868 -0.097 0.000 0.976 330 T HN 0.346 nan 8.240 nan 0.000 0.539 331 D N 1.174 121.534 120.400 -0.068 0.000 2.533 331 D HA 0.332 4.970 4.640 -0.004 0.000 0.236 331 D C 1.526 177.785 176.300 -0.068 0.000 1.137 331 D CA 1.890 55.858 54.000 -0.054 0.000 0.867 331 D CB 0.378 41.160 40.800 -0.031 0.000 1.170 331 D HN 1.044 nan 8.370 nan 0.000 0.474 332 G N 2.727 111.489 108.800 -0.064 0.000 2.194 332 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.236 332 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.236 332 G C 0.445 175.294 174.900 -0.086 0.000 0.987 332 G CA -0.223 44.841 45.100 -0.061 0.000 0.635 332 G HN 0.524 nan 8.290 nan 0.000 0.520 333 R N 0.339 120.747 120.500 -0.154 0.000 2.474 333 R HA 0.655 4.993 4.340 -0.004 0.000 0.295 333 R C -0.112 176.123 176.300 -0.107 0.000 0.980 333 R CA -0.435 55.525 56.100 -0.233 0.000 0.934 333 R CB 1.314 31.200 30.300 -0.690 0.000 1.101 333 R HN 0.317 nan 8.270 nan 0.000 0.469 334 Q N 2.779 122.594 119.800 0.024 0.000 2.321 334 Q HA 0.399 4.736 4.340 -0.004 0.000 0.270 334 Q C -1.816 174.276 176.000 0.154 0.000 1.032 334 Q CA -0.917 54.923 55.803 0.062 0.000 0.784 334 Q CB 1.657 30.411 28.738 0.027 0.000 1.264 334 Q HN 0.359 nan 8.270 nan 0.000 0.448 335 L N 4.024 125.318 121.223 0.118 0.000 2.349 335 L HA 0.610 4.947 4.340 -0.004 0.000 0.278 335 L C -1.402 175.403 176.870 -0.109 0.000 0.996 335 L CA 0.012 54.867 54.840 0.027 0.000 0.825 335 L CB 1.571 43.702 42.059 0.121 0.000 1.243 335 L HN 0.675 nan 8.230 nan 0.000 0.412 336 R N 3.707 124.035 120.500 -0.288 0.000 2.888 336 R HA 0.666 5.003 4.340 -0.004 0.000 0.266 336 R C -1.616 174.339 176.300 -0.576 0.000 1.020 336 R CA -0.701 55.262 56.100 -0.228 0.000 0.963 336 R CB 2.068 32.317 30.300 -0.084 0.000 1.197 336 R HN 0.448 nan 8.270 nan 0.000 0.481 337 F N 1.378 121.252 119.950 -0.127 0.000 2.539 337 F HA 0.417 4.941 4.527 -0.005 0.000 0.328 337 F C -0.022 175.497 175.800 -0.468 0.000 1.148 337 F CA -0.528 57.260 58.000 -0.354 0.000 0.940 337 F CB 1.815 40.525 39.000 -0.484 0.000 1.194 337 F HN 0.125 nan 8.300 nan 0.000 0.438 338 M N 5.006 124.346 119.600 -0.433 0.000 2.149 338 M HA 0.534 5.012 4.480 -0.004 0.000 0.342 338 M C -1.786 174.182 176.300 -0.553 0.000 1.068 338 M CA -0.417 54.672 55.300 -0.352 0.000 0.991 338 M CB 0.824 33.271 32.600 -0.255 0.000 1.596 338 M HN 0.486 nan 8.290 nan 0.000 0.439 339 F N 5.077 125.045 119.950 0.030 0.000 2.427 339 F HA 0.444 4.968 4.527 -0.005 0.000 0.346 339 F C -0.264 175.537 175.800 0.001 0.000 1.120 339 F CA -0.642 57.384 58.000 0.044 0.000 1.033 339 F CB 1.056 40.088 39.000 0.053 0.000 1.126 339 F HN 0.425 nan 8.300 nan 0.000 0.462 340 L N 5.549 126.853 121.223 0.135 0.000 2.426 340 L HA 0.249 4.587 4.340 -0.004 0.000 0.271 340 L C -1.899 175.022 176.870 0.086 0.000 1.169 340 L CA -1.870 53.006 54.840 0.060 0.000 0.836 340 L CB 0.206 42.298 42.059 0.055 0.000 1.112 340 L HN 0.362 nan 8.230 nan 0.000 0.465 341 P HA -0.052 nan 4.420 nan 0.000 0.265 341 P C -0.779 176.551 177.300 0.049 0.000 1.193 341 P CA -0.238 62.888 63.100 0.044 0.000 0.765 341 P CB 0.351 32.065 31.700 0.023 0.000 0.823 342 D N 2.360 122.788 120.400 0.048 0.000 2.648 342 D HA 0.121 4.758 4.640 -0.004 0.000 0.229 342 D C 1.555 177.876 176.300 0.035 0.000 1.119 342 D CA 2.251 56.277 54.000 0.043 0.000 0.850 342 D CB -0.299 40.521 40.800 0.032 0.000 1.169 342 D HN 0.704 nan 8.370 nan 0.000 0.489 343 G N 2.695 111.517 108.800 0.036 0.000 2.176 343 G HA2 -0.215 3.742 3.960 -0.004 0.000 0.253 343 G HA3 -0.215 3.742 3.960 -0.004 0.000 0.253 343 G C -0.034 174.884 174.900 0.029 0.000 0.979 343 G CA 0.185 45.303 45.100 0.030 0.000 0.641 343 G HN 0.553 nan 8.290 nan 0.000 0.530 344 E N 1.090 121.311 120.200 0.035 0.000 2.212 344 E HA 0.535 4.882 4.350 -0.004 0.000 0.268 344 E C -0.522 176.100 176.600 0.037 0.000 0.902 344 E CA -0.286 56.135 56.400 0.035 0.000 0.779 344 E CB 1.978 31.701 29.700 0.038 0.000 1.172 344 E HN 0.537 nan 8.360 nan 0.000 0.409 345 D N 0.406 120.823 120.400 0.029 0.000 2.414 345 D HA 0.371 5.009 4.640 -0.004 0.000 0.241 345 D C -2.160 174.167 176.300 0.045 0.000 1.008 345 D CA -1.959 52.053 54.000 0.021 0.000 1.001 345 D CB 1.155 41.946 40.800 -0.014 0.000 1.277 345 D HN -0.084 nan 8.370 nan 0.000 0.538 346 P HA -0.159 nan 4.420 nan 0.000 0.215 346 P C 0.811 178.040 177.300 -0.118 0.000 1.157 346 P CA 1.436 64.582 63.100 0.077 0.000 0.874 346 P CB 0.066 31.765 31.700 -0.003 0.000 0.790 347 D N -0.722 119.601 120.400 -0.129 0.000 2.103 347 D HA -0.182 4.455 4.640 -0.004 0.000 0.190 347 D C 1.856 178.070 176.300 -0.143 0.000 0.997 347 D CA 2.637 56.546 54.000 -0.152 0.000 0.833 347 D CB -0.924 39.820 40.800 -0.093 0.000 0.961 347 D HN 0.176 nan 8.370 nan 0.000 0.447 348 T N -1.705 112.806 114.554 -0.071 0.000 2.904 348 T HA -0.115 4.232 4.350 -0.004 0.000 0.267 348 T C 2.093 176.763 174.700 -0.049 0.000 1.059 348 T CA 1.039 63.108 62.100 -0.050 0.000 1.137 348 T CB -0.541 68.319 68.868 -0.013 0.000 0.879 348 T HN 0.156 nan 8.240 nan 0.000 0.467 349 L N 0.955 122.175 121.223 -0.005 0.000 2.072 349 L HA 0.246 4.583 4.340 -0.004 0.000 0.205 349 L C 2.650 179.539 176.870 0.030 0.000 1.079 349 L CA 1.181 56.061 54.840 0.065 0.000 0.752 349 L CB -0.811 41.361 42.059 0.188 0.000 0.906 349 L HN 0.216 nan 8.230 nan 0.000 0.436 350 V N -0.387 119.432 119.914 -0.158 0.000 2.515 350 V HA -0.232 3.885 4.120 -0.004 0.000 0.250 350 V C 2.694 178.386 176.094 -0.670 0.000 1.058 350 V CA 1.581 63.601 62.300 -0.467 0.000 1.064 350 V CB -0.362 30.913 31.823 -0.913 0.000 0.675 350 V HN 0.521 nan 8.190 nan 0.000 0.461 351 R N -0.218 119.954 120.500 -0.546 0.000 2.081 351 R HA -0.131 4.207 4.340 -0.004 0.000 0.235 351 R C 2.439 178.678 176.300 -0.100 0.000 1.131 351 R CA 1.737 57.649 56.100 -0.312 0.000 0.960 351 R CB -0.326 29.907 30.300 -0.112 0.000 0.856 351 R HN 0.458 nan 8.270 nan 0.000 0.436 352 K N 0.446 120.803 120.400 -0.072 0.000 2.057 352 K HA -0.183 4.134 4.320 -0.004 0.000 0.206 352 K C 1.968 178.572 176.600 0.007 0.000 1.050 352 K CA 1.858 58.138 56.287 -0.012 0.000 0.935 352 K CB 0.109 32.610 32.500 0.002 0.000 0.715 352 K HN 0.413 nan 8.250 nan 0.000 0.439 353 E N -1.020 119.182 120.200 0.004 0.000 2.453 353 E HA 0.179 4.527 4.350 -0.004 0.000 0.211 353 E C 0.586 177.217 176.600 0.053 0.000 0.897 353 E CA 0.222 56.645 56.400 0.039 0.000 1.063 353 E CB 0.801 30.535 29.700 0.057 0.000 1.080 353 E HN 0.155 nan 8.360 nan 0.000 0.512 354 G N 1.969 110.776 108.800 0.012 0.000 2.655 354 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.680 354 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.680 354 G C 0.083 175.036 174.900 0.088 0.000 1.302 354 G CA -0.074 45.067 45.100 0.068 0.000 0.872 354 G HN 0.154 nan 8.290 nan 0.000 0.540 355 K N 0.043 120.526 120.400 0.138 0.000 2.025 355 K HA -0.026 4.291 4.320 -0.004 0.000 0.207 355 K C 2.241 178.930 176.600 0.148 0.000 1.049 355 K CA 2.027 58.387 56.287 0.122 0.000 0.933 355 K CB -0.211 32.364 32.500 0.126 0.000 0.714 355 K HN 0.645 nan 8.250 nan 0.000 0.438 356 E N 0.210 120.482 120.200 0.121 0.000 2.028 356 E HA -0.175 4.172 4.350 -0.004 0.000 0.191 356 E C 2.058 178.721 176.600 0.106 0.000 0.988 356 E CA 1.137 57.599 56.400 0.103 0.000 0.799 356 E CB -0.149 29.596 29.700 0.076 0.000 0.755 356 E HN 0.430 nan 8.360 nan 0.000 0.447 357 A N 1.147 124.029 122.820 0.103 0.000 1.858 357 A HA -0.191 4.126 4.320 -0.004 0.000 0.216 357 A C 2.030 179.674 177.584 0.100 0.000 1.190 357 A CA 1.165 53.252 52.037 0.083 0.000 0.617 357 A CB -0.933 18.109 19.000 0.070 0.000 0.827 357 A HN 0.320 nan 8.150 nan 0.000 0.443 358 F N 0.782 120.727 119.950 -0.009 0.000 2.154 358 F HA -0.226 4.299 4.527 -0.004 0.000 0.301 358 F C 2.312 178.115 175.800 0.005 0.000 1.087 358 F CA 2.294 60.282 58.000 -0.020 0.000 1.274 358 F CB -0.050 38.917 39.000 -0.055 0.000 1.009 358 F HN 0.366 nan 8.300 nan 0.000 0.485 359 E N -0.222 120.140 120.200 0.271 0.000 2.107 359 E HA -0.160 4.188 4.350 -0.004 0.000 0.191 359 E C 2.346 178.990 176.600 0.073 0.000 0.982 359 E CA 0.752 57.269 56.400 0.195 0.000 0.809 359 E CB -0.307 29.512 29.700 0.198 0.000 0.756 359 E HN 0.504 nan 8.360 nan 0.000 0.459 360 A N 1.759 124.608 122.820 0.049 0.000 1.902 360 A HA -0.214 4.104 4.320 -0.004 0.000 0.217 360 A C 2.112 179.681 177.584 -0.026 0.000 1.181 360 A CA 1.538 53.584 52.037 0.015 0.000 0.623 360 A CB -0.476 18.536 19.000 0.020 0.000 0.818 360 A HN 0.106 nan 8.150 nan 0.000 0.443 361 R N -0.927 119.530 120.500 -0.071 0.000 2.096 361 R HA -0.091 4.246 4.340 -0.004 0.000 0.235 361 R C 2.155 178.357 176.300 -0.164 0.000 1.127 361 R CA 1.701 57.720 56.100 -0.136 0.000 0.968 361 R CB -0.355 29.808 30.300 -0.228 0.000 0.861 361 R HN 0.542 nan 8.270 nan 0.000 0.440 362 M N 0.673 120.164 119.600 -0.182 0.000 2.108 362 M HA -0.155 4.322 4.480 -0.004 0.000 0.261 362 M C 1.153 177.416 176.300 -0.061 0.000 1.066 362 M CA 1.666 56.892 55.300 -0.123 0.000 1.107 362 M CB 0.082 32.672 32.600 -0.017 0.000 1.356 362 M HN 0.082 nan 8.290 nan 0.000 0.406 363 E N -0.124 120.056 120.200 -0.034 0.000 2.511 363 E HA -0.069 4.279 4.350 -0.004 0.000 0.196 363 E C 1.307 177.900 176.600 -0.012 0.000 1.066 363 E CA 0.545 56.934 56.400 -0.018 0.000 0.871 363 E CB -0.060 29.636 29.700 -0.007 0.000 0.863 363 E HN 0.546 nan 8.360 nan 0.000 0.520 364 Q N -0.224 119.566 119.800 -0.017 0.000 2.280 364 Q HA 0.230 4.568 4.340 -0.004 0.000 0.202 364 Q C 0.235 176.246 176.000 0.018 0.000 0.903 364 Q CA -0.215 55.590 55.803 0.004 0.000 0.948 364 Q CB 0.249 28.987 28.738 0.000 0.000 1.058 364 Q HN 0.080 nan 8.270 nan 0.000 0.493 365 A N 1.192 124.009 122.820 -0.005 0.000 2.561 365 A HA 0.017 4.334 4.320 -0.004 0.000 0.234 365 A C 0.379 178.010 177.584 0.079 0.000 1.055 365 A CA 0.017 52.057 52.037 0.005 0.000 0.756 365 A CB -0.049 18.920 19.000 -0.052 0.000 0.986 365 A HN 0.439 nan 8.150 nan 0.000 0.505 366 M N 3.848 123.542 119.600 0.157 0.000 2.246 366 M HA 0.184 4.661 4.480 -0.004 0.000 0.350 366 M C -2.105 174.363 176.300 0.279 0.000 1.406 366 M CA -1.500 53.950 55.300 0.251 0.000 1.089 366 M CB 0.473 33.304 32.600 0.385 0.000 1.782 366 M HN 0.359 nan 8.290 nan 0.000 0.457 367 P HA -0.056 nan 4.420 nan 0.000 0.268 367 P C 0.479 177.997 177.300 0.365 0.000 1.208 367 P CA 0.039 63.280 63.100 0.235 0.000 0.777 367 P CB 0.505 32.307 31.700 0.170 0.000 0.875 368 L N 2.194 123.633 121.223 0.360 0.000 1.990 368 L HA -0.269 4.068 4.340 -0.004 0.000 0.213 368 L C 2.116 179.176 176.870 0.317 0.000 1.072 368 L CA 2.133 57.232 54.840 0.431 0.000 0.755 368 L CB -0.670 41.589 42.059 0.334 0.000 0.889 368 L HN 0.312 nan 8.230 nan 0.000 0.432 369 S N -0.044 115.835 115.700 0.298 0.000 2.359 369 S HA -0.226 4.242 4.470 -0.004 0.000 0.224 369 S C 2.087 176.922 174.600 0.392 0.000 1.035 369 S CA 1.246 59.656 58.200 0.350 0.000 1.018 369 S CB -0.605 62.951 63.200 0.594 0.000 0.876 369 S HN 0.684 nan 8.310 nan 0.000 0.448 370 A N 0.963 124.013 122.820 0.384 0.000 1.908 370 A HA -0.123 4.194 4.320 -0.004 0.000 0.218 370 A C 1.938 179.720 177.584 0.329 0.000 1.181 370 A CA 1.672 53.919 52.037 0.350 0.000 0.627 370 A CB -0.820 18.362 19.000 0.302 0.000 0.818 370 A HN 0.502 nan 8.150 nan 0.000 0.445 371 F N -0.029 120.020 119.950 0.165 0.000 2.163 371 F HA -0.025 4.499 4.527 -0.004 0.000 0.297 371 F C 1.801 177.644 175.800 0.071 0.000 1.094 371 F CA 1.166 59.212 58.000 0.076 0.000 1.290 371 F CB -0.573 38.376 39.000 -0.085 0.000 1.017 371 F HN 0.184 nan 8.300 nan 0.000 0.483 372 L N -0.014 121.148 121.223 -0.101 0.000 1.963 372 L HA -0.269 4.068 4.340 -0.004 0.000 0.220 372 L C 2.274 179.000 176.870 -0.239 0.000 1.076 372 L CA 2.309 57.029 54.840 -0.200 0.000 0.772 372 L CB -1.173 40.667 42.059 -0.366 0.000 0.892 372 L HN 0.168 nan 8.230 nan 0.000 0.435 373 F N -0.715 119.250 119.950 0.025 0.000 2.259 373 F HA -0.139 4.385 4.527 -0.004 0.000 0.298 373 F C 2.248 178.007 175.800 -0.069 0.000 1.088 373 F CA 0.851 58.842 58.000 -0.014 0.000 1.358 373 F CB -0.592 38.418 39.000 0.016 0.000 1.040 373 F HN 0.214 nan 8.300 nan 0.000 0.505 374 N N 0.135 118.894 118.700 0.099 0.000 2.149 374 N HA -0.157 4.580 4.740 -0.004 0.000 0.188 374 N C 1.819 177.243 175.510 -0.144 0.000 1.019 374 N CA 1.592 54.646 53.050 0.006 0.000 0.857 374 N CB -0.622 37.899 38.487 0.057 0.000 0.997 374 N HN 0.076 nan 8.380 nan 0.000 0.426 375 S N 0.207 115.713 115.700 -0.323 0.000 2.453 375 S HA 0.120 4.588 4.470 -0.004 0.000 0.231 375 S C 1.896 176.201 174.600 -0.492 0.000 1.005 375 S CA 0.369 58.253 58.200 -0.527 0.000 0.949 375 S CB 0.078 62.737 63.200 -0.902 0.000 0.774 375 S HN 0.260 nan 8.310 nan 0.000 0.510 376 L N 0.421 121.465 121.223 -0.298 0.000 2.168 376 L HA 0.035 4.373 4.340 -0.004 0.000 0.203 376 L C 2.320 179.121 176.870 -0.116 0.000 1.078 376 L CA 0.572 55.291 54.840 -0.202 0.000 0.780 376 L CB -0.450 41.586 42.059 -0.038 0.000 0.939 376 L HN 0.302 nan 8.230 nan 0.000 0.451 377 M N 0.141 119.705 119.600 -0.060 0.000 2.082 377 M HA -0.133 4.344 4.480 -0.004 0.000 0.258 377 M C -0.105 176.152 176.300 -0.071 0.000 1.069 377 M CA 1.977 57.252 55.300 -0.043 0.000 1.102 377 M CB -2.562 30.024 32.600 -0.024 0.000 1.336 377 M HN 0.023 nan 8.290 nan 0.000 0.404 378 P HA -0.169 nan 4.420 nan 0.000 0.218 378 P C 1.455 178.694 177.300 -0.101 0.000 1.146 378 P CA 1.323 64.363 63.100 -0.100 0.000 0.813 378 P CB -0.220 31.405 31.700 -0.126 0.000 0.778 379 Q N -0.897 118.829 119.800 -0.122 0.000 2.269 379 Q HA 0.023 4.360 4.340 -0.004 0.000 0.201 379 Q C 1.038 176.992 176.000 -0.076 0.000 0.946 379 Q CA 0.490 56.226 55.803 -0.111 0.000 0.877 379 Q CB -0.093 28.558 28.738 -0.146 0.000 0.963 379 Q HN 0.235 nan 8.270 nan 0.000 0.472 380 V N -2.015 117.861 119.914 -0.064 0.000 3.211 380 V HA 0.522 4.640 4.120 -0.004 0.000 0.319 380 V C -0.841 175.230 176.094 -0.039 0.000 1.096 380 V CA -0.979 61.295 62.300 -0.043 0.000 1.029 380 V CB 1.878 33.683 31.823 -0.030 0.000 1.137 380 V HN -0.069 nan 8.190 nan 0.000 0.453 381 D N 0.063 120.444 120.400 -0.031 0.000 2.381 381 D HA 0.385 5.023 4.640 -0.004 0.000 0.245 381 D C 0.654 176.939 176.300 -0.025 0.000 1.297 381 D CA -0.333 53.650 54.000 -0.028 0.000 0.931 381 D CB 0.694 41.478 40.800 -0.027 0.000 1.334 381 D HN 0.548 nan 8.370 nan 0.000 0.535 382 L N 1.111 122.319 121.223 -0.025 0.000 2.349 382 L HA -0.114 4.223 4.340 -0.004 0.000 0.220 382 L C 2.157 179.013 176.870 -0.023 0.000 1.130 382 L CA 0.539 55.364 54.840 -0.025 0.000 0.791 382 L CB -0.374 41.667 42.059 -0.029 0.000 0.918 382 L HN 0.297 nan 8.230 nan 0.000 0.444 383 S N -0.466 115.220 115.700 -0.022 0.000 2.399 383 S HA -0.180 4.288 4.470 -0.004 0.000 0.235 383 S C 1.079 175.668 174.600 -0.018 0.000 1.063 383 S CA 1.912 60.100 58.200 -0.020 0.000 1.070 383 S CB -0.495 62.693 63.200 -0.019 0.000 0.904 383 S HN 0.685 nan 8.310 nan 0.000 0.456 384 T N -1.046 113.497 114.554 -0.018 0.000 2.855 384 T HA 0.434 4.782 4.350 -0.004 0.000 0.281 384 T C -2.391 172.299 174.700 -0.016 0.000 1.007 384 T CA -2.143 59.947 62.100 -0.016 0.000 1.009 384 T CB 1.612 70.471 68.868 -0.015 0.000 0.983 384 T HN -0.179 nan 8.240 nan 0.000 0.455 385 P HA -0.146 nan 4.420 nan 0.000 0.218 385 P C 0.849 178.142 177.300 -0.013 0.000 1.146 385 P CA 1.119 64.210 63.100 -0.014 0.000 0.820 385 P CB 0.071 31.764 31.700 -0.012 0.000 0.778 386 D N -1.307 119.085 120.400 -0.012 0.000 2.149 386 D HA -0.045 4.593 4.640 -0.004 0.000 0.201 386 D C 2.249 178.542 176.300 -0.012 0.000 0.972 386 D CA 1.478 55.471 54.000 -0.011 0.000 0.835 386 D CB -1.112 39.681 40.800 -0.011 0.000 0.966 386 D HN 0.183 nan 8.370 nan 0.000 0.476 387 G N 0.796 109.587 108.800 -0.015 0.000 2.443 387 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.219 387 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.219 387 G C 1.733 176.624 174.900 -0.014 0.000 1.131 387 G CA 0.144 45.234 45.100 -0.017 0.000 0.775 387 G HN 0.209 nan 8.290 nan 0.000 0.547 388 R N 0.447 120.939 120.500 -0.014 0.000 2.092 388 R HA 0.111 4.448 4.340 -0.004 0.000 0.231 388 R C 2.962 179.257 176.300 -0.007 0.000 1.119 388 R CA 1.033 57.125 56.100 -0.013 0.000 0.970 388 R CB -0.272 30.018 30.300 -0.017 0.000 0.864 388 R HN 0.316 nan 8.270 nan 0.000 0.440 389 A N 1.128 123.944 122.820 -0.007 0.000 1.933 389 A HA -0.185 4.132 4.320 -0.004 0.000 0.218 389 A C 2.111 179.695 177.584 0.001 0.000 1.175 389 A CA 1.464 53.499 52.037 -0.003 0.000 0.628 389 A CB -0.314 18.683 19.000 -0.004 0.000 0.814 389 A HN 0.127 nan 8.150 nan 0.000 0.444 390 R N -0.365 120.134 120.500 -0.003 0.000 2.062 390 R HA -0.050 4.288 4.340 -0.004 0.000 0.229 390 R C 1.915 178.218 176.300 0.004 0.000 1.128 390 R CA 1.630 57.727 56.100 -0.003 0.000 0.960 390 R CB -0.922 29.371 30.300 -0.012 0.000 0.855 390 R HN 0.385 nan 8.270 nan 0.000 0.432 391 L N 0.324 121.551 121.223 0.007 0.000 2.043 391 L HA -0.159 4.178 4.340 -0.004 0.000 0.212 391 L C 2.237 179.136 176.870 0.049 0.000 1.075 391 L CA 2.409 57.265 54.840 0.027 0.000 0.752 391 L CB -1.191 40.883 42.059 0.026 0.000 0.891 391 L HN 0.334 nan 8.230 nan 0.000 0.432 392 S N -1.348 114.373 115.700 0.035 0.000 2.356 392 S HA -0.207 4.260 4.470 -0.004 0.000 0.223 392 S C 2.011 176.635 174.600 0.040 0.000 1.032 392 S CA 1.907 60.131 58.200 0.041 0.000 1.005 392 S CB -0.636 62.577 63.200 0.022 0.000 0.867 392 S HN 0.814 nan 8.310 nan 0.000 0.449 393 T N 0.150 114.720 114.554 0.026 0.000 2.962 393 T HA 0.084 4.432 4.350 -0.004 0.000 0.270 393 T C 1.783 176.500 174.700 0.028 0.000 1.088 393 T CA 0.874 62.988 62.100 0.023 0.000 1.127 393 T CB -0.393 68.483 68.868 0.013 0.000 0.883 393 T HN 0.343 nan 8.240 nan 0.000 0.493 394 L N 0.159 121.401 121.223 0.032 0.000 2.131 394 L HA 0.218 4.556 4.340 -0.004 0.000 0.206 394 L C 3.195 180.100 176.870 0.059 0.000 1.087 394 L CA 1.050 55.913 54.840 0.037 0.000 0.767 394 L CB -0.546 41.524 42.059 0.017 0.000 0.917 394 L HN 0.397 nan 8.230 nan 0.000 0.441 395 A N -0.072 122.792 122.820 0.074 0.000 1.903 395 A HA -0.051 4.267 4.320 -0.004 0.000 0.213 395 A C 2.147 179.770 177.584 0.065 0.000 1.185 395 A CA 0.776 52.867 52.037 0.090 0.000 0.628 395 A CB -0.463 18.659 19.000 0.202 0.000 0.830 395 A HN 0.285 nan 8.150 nan 0.000 0.446 396 L N -0.276 120.984 121.223 0.061 0.000 2.046 396 L HA -0.095 4.242 4.340 -0.004 0.000 0.208 396 L C -0.520 176.367 176.870 0.029 0.000 1.077 396 L CA 1.325 56.193 54.840 0.047 0.000 0.747 396 L CB -1.438 40.644 42.059 0.039 0.000 0.896 396 L HN 0.217 nan 8.230 nan 0.000 0.432 397 P HA -0.202 nan 4.420 nan 0.000 0.215 397 P C 1.927 179.231 177.300 0.007 0.000 1.157 397 P CA 1.481 64.591 63.100 0.017 0.000 0.874 397 P CB 0.005 31.719 31.700 0.023 0.000 0.790 398 L N -1.457 119.772 121.223 0.009 0.000 2.042 398 L HA -0.189 4.149 4.340 -0.004 0.000 0.210 398 L C 2.496 179.351 176.870 -0.024 0.000 1.076 398 L CA 1.504 56.334 54.840 -0.018 0.000 0.749 398 L CB -0.856 41.189 42.059 -0.023 0.000 0.893 398 L HN -0.061 nan 8.230 nan 0.000 0.432 399 I N -0.387 120.182 120.570 -0.003 0.000 2.353 399 I HA -0.226 3.941 4.170 -0.004 0.000 0.248 399 I C 2.634 178.755 176.117 0.007 0.000 1.119 399 I CA 1.377 62.684 61.300 0.011 0.000 1.417 399 I CB -0.247 37.779 38.000 0.044 0.000 1.078 399 I HN 0.323 nan 8.210 nan 0.000 0.421 400 S N 0.156 115.858 115.700 0.004 0.000 2.474 400 S HA -0.172 4.296 4.470 -0.004 0.000 0.235 400 S C 1.766 176.354 174.600 -0.019 0.000 0.997 400 S CA 0.652 58.850 58.200 -0.004 0.000 0.949 400 S CB -0.395 62.804 63.200 -0.001 0.000 0.766 400 S HN 0.517 nan 8.310 nan 0.000 0.517 401 Q N 0.720 120.503 119.800 -0.028 0.000 2.297 401 Q HA 0.126 4.463 4.340 -0.004 0.000 0.204 401 Q C 0.008 175.972 176.000 -0.059 0.000 0.962 401 Q CA 0.447 56.221 55.803 -0.049 0.000 0.879 401 Q CB -0.152 28.554 28.738 -0.054 0.000 0.947 401 Q HN 0.404 nan 8.270 nan 0.000 0.462 402 V N 3.563 123.455 119.914 -0.037 0.000 2.508 402 V HA 0.007 4.125 4.120 -0.004 0.000 0.281 402 V C -1.386 174.687 176.094 -0.034 0.000 1.041 402 V CA -0.642 61.639 62.300 -0.031 0.000 1.016 402 V CB 0.979 32.801 31.823 -0.002 0.000 0.984 402 V HN 0.204 nan 8.190 nan 0.000 0.478 403 P HA 0.103 nan 4.420 nan 0.000 0.239 403 P C 0.758 178.039 177.300 -0.032 0.000 1.188 403 P CA 0.347 63.418 63.100 -0.047 0.000 0.794 403 P CB 0.432 32.091 31.700 -0.069 0.000 0.937 404 G N 1.133 109.915 108.800 -0.030 0.000 2.372 404 G HA2 0.035 3.992 3.960 -0.004 0.000 0.286 404 G HA3 0.035 3.992 3.960 -0.004 0.000 0.286 404 G C 0.685 175.587 174.900 0.002 0.000 1.153 404 G CA -0.212 44.876 45.100 -0.021 0.000 0.985 404 G HN 0.079 nan 8.290 nan 0.000 0.429 405 E N 1.817 122.019 120.200 0.004 0.000 2.058 405 E HA -0.176 4.171 4.350 -0.004 0.000 0.194 405 E C 2.544 179.166 176.600 0.036 0.000 0.997 405 E CA 1.831 58.241 56.400 0.017 0.000 0.801 405 E CB -0.046 29.661 29.700 0.012 0.000 0.746 405 E HN 0.543 nan 8.360 nan 0.000 0.450 406 T N 1.910 116.484 114.554 0.033 0.000 2.597 406 T HA -0.224 4.124 4.350 -0.004 0.000 0.267 406 T C 1.908 176.663 174.700 0.091 0.000 1.053 406 T CA 1.517 63.648 62.100 0.052 0.000 1.165 406 T CB -0.416 68.468 68.868 0.028 0.000 0.863 406 T HN 0.062 nan 8.240 nan 0.000 0.427 407 L N 1.069 122.337 121.223 0.076 0.000 2.056 407 L HA 0.082 4.419 4.340 -0.004 0.000 0.207 407 L C 2.583 179.543 176.870 0.150 0.000 1.078 407 L CA 1.758 56.669 54.840 0.117 0.000 0.749 407 L CB -0.576 41.526 42.059 0.072 0.000 0.901 407 L HN 0.093 nan 8.230 nan 0.000 0.433 408 R N -0.190 120.366 120.500 0.094 0.000 2.113 408 R HA -0.222 4.115 4.340 -0.004 0.000 0.244 408 R C 2.298 178.659 176.300 0.103 0.000 1.142 408 R CA 2.503 58.653 56.100 0.084 0.000 0.953 408 R CB -0.535 29.794 30.300 0.048 0.000 0.860 408 R HN 0.499 nan 8.270 nan 0.000 0.438 409 I N -0.387 120.243 120.570 0.100 0.000 2.179 409 I HA -0.308 3.859 4.170 -0.004 0.000 0.242 409 I C 2.151 178.339 176.117 0.118 0.000 1.088 409 I CA 1.392 62.747 61.300 0.093 0.000 1.357 409 I CB -0.403 37.647 38.000 0.084 0.000 1.051 409 I HN 0.274 nan 8.210 nan 0.000 0.409 410 Y N 1.535 121.875 120.300 0.066 0.000 2.097 410 Y HA -0.261 4.287 4.550 -0.004 0.000 0.282 410 Y C 2.371 178.352 175.900 0.135 0.000 1.152 410 Y CA 1.685 59.837 58.100 0.085 0.000 1.136 410 Y CB -0.345 38.168 38.460 0.088 0.000 0.975 410 Y HN -0.000 nan 8.280 nan 0.000 0.498 411 L N -0.268 121.119 121.223 0.273 0.000 2.043 411 L HA -0.317 4.021 4.340 -0.004 0.000 0.212 411 L C 2.675 179.679 176.870 0.224 0.000 1.075 411 L CA 1.676 56.700 54.840 0.307 0.000 0.752 411 L CB -0.625 41.569 42.059 0.225 0.000 0.891 411 L HN 0.195 nan 8.230 nan 0.000 0.432 412 R N -0.305 120.263 120.500 0.113 0.000 2.081 412 R HA -0.188 4.149 4.340 -0.004 0.000 0.235 412 R C 2.318 178.602 176.300 -0.027 0.000 1.131 412 R CA 1.535 57.670 56.100 0.059 0.000 0.960 412 R CB -0.319 30.006 30.300 0.041 0.000 0.856 412 R HN 0.518 nan 8.270 nan 0.000 0.436 413 Q N 0.129 119.870 119.800 -0.099 0.000 2.020 413 Q HA -0.154 4.183 4.340 -0.004 0.000 0.202 413 Q C 2.023 177.865 176.000 -0.263 0.000 0.982 413 Q CA 1.177 56.872 55.803 -0.181 0.000 0.838 413 Q CB 0.057 28.649 28.738 -0.243 0.000 0.899 413 Q HN 0.203 nan 8.270 nan 0.000 0.423 414 E N 0.531 120.511 120.200 -0.367 0.000 2.130 414 E HA -0.208 4.140 4.350 -0.004 0.000 0.196 414 E C 1.979 178.191 176.600 -0.646 0.000 0.998 414 E CA 0.786 56.890 56.400 -0.494 0.000 0.806 414 E CB -0.213 29.227 29.700 -0.433 0.000 0.738 414 E HN 0.216 nan 8.360 nan 0.000 0.459 415 L N 0.472 121.428 121.223 -0.445 0.000 2.056 415 L HA -0.023 4.315 4.340 -0.004 0.000 0.207 415 L C 2.197 178.947 176.870 -0.201 0.000 1.078 415 L CA 2.291 56.947 54.840 -0.306 0.000 0.749 415 L CB -0.960 41.118 42.059 0.032 0.000 0.901 415 L HN 0.112 nan 8.230 nan 0.000 0.433 416 G N -0.784 107.927 108.800 -0.148 0.000 2.432 416 G HA2 -0.290 3.667 3.960 -0.004 0.000 0.219 416 G HA3 -0.290 3.667 3.960 -0.004 0.000 0.219 416 G C 1.337 176.162 174.900 -0.124 0.000 1.135 416 G CA 0.915 45.950 45.100 -0.107 0.000 0.767 416 G HN 0.487 nan 8.290 nan 0.000 0.550 417 N N 0.201 118.799 118.700 -0.170 0.000 2.333 417 N HA 0.042 4.779 4.740 -0.004 0.000 0.178 417 N C 1.282 176.697 175.510 -0.158 0.000 1.018 417 N CA 0.391 53.349 53.050 -0.153 0.000 0.882 417 N CB -0.002 38.385 38.487 -0.167 0.000 0.984 417 N HN 0.134 nan 8.380 nan 0.000 0.434 418 K N 0.000 120.267 120.400 -0.221 0.000 2.780 418 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 418 K CA 0.000 56.171 56.287 -0.194 0.000 0.838 418 K CB 0.000 32.333 32.500 -0.278 0.000 1.064 418 K HN 0.000 nan 8.250 nan 0.000 0.543