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 3e8k_1_E DATA FIRST_RESID 120 DATA SEQUENCE QIPGIIMPGL RRLTIRDLLA QGRTSSNALE YVREEVFTNA PGDXXXXXXX DATA SEQUENCE XXSDITFSKQ TANVKTIAHW VQASRQVMDD APMLQSYINN RLMYGLALKE DATA SEQUENCE EGQLLNGDGT GDNLEGLNKV ATAYDTSLNA TGDTRADIIA HAIYQVTESE DATA SEQUENCE FSASGIVLNP RDWHNIALLK DNEGRYIFGG PQAFTSNIMW GLPVVPTKAQ DATA SEQUENCE AAGTFTVGGF DMASQVFDRM DATVEVSRED RDNFVKNMLT ILCEERLALA DATA SEQUENCE HYRPTAIIKG TFSS 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 120 Q HA 0.000 nan 4.340 nan 0.000 0.214 120 Q C 0.000 176.006 176.000 0.010 0.000 1.003 120 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 120 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 121 I N 2.396 122.972 120.570 0.011 0.000 2.304 121 I HA 0.529 4.699 4.170 0.000 0.000 0.291 121 I C -2.270 173.855 176.117 0.013 0.000 1.018 121 I CA -1.296 60.011 61.300 0.012 0.000 1.260 121 I CB 0.847 38.854 38.000 0.011 0.000 1.390 121 I HN 0.482 nan 8.210 nan 0.000 0.475 122 P HA 0.607 nan 4.420 nan 0.000 0.312 122 P C 0.184 177.493 177.300 0.015 0.000 1.308 122 P CA -0.415 62.694 63.100 0.016 0.000 0.743 122 P CB 0.765 32.476 31.700 0.018 0.000 1.364 123 G N -1.452 107.358 108.800 0.016 0.000 2.682 123 G HA2 0.431 4.391 3.960 0.000 0.000 0.200 123 G HA3 0.431 4.391 3.960 0.000 0.000 0.200 123 G C -0.234 174.675 174.900 0.014 0.000 1.179 123 G CA 0.014 45.123 45.100 0.014 0.000 0.718 123 G HN 0.384 nan 8.290 nan 0.000 0.685 124 I N 0.371 120.951 120.570 0.016 0.000 2.787 124 I HA 0.323 4.493 4.170 0.000 0.000 0.294 124 I C 0.704 176.833 176.117 0.021 0.000 1.365 124 I CA -0.785 60.525 61.300 0.017 0.000 1.029 124 I CB 2.781 40.788 38.000 0.013 0.000 1.313 124 I HN 0.204 nan 8.210 nan 0.000 0.431 125 I N 4.773 125.358 120.570 0.025 0.000 2.087 125 I HA -0.094 4.076 4.170 0.000 0.000 0.231 125 I C 0.531 176.668 176.117 0.035 0.000 1.058 125 I CA 1.501 62.822 61.300 0.036 0.000 1.328 125 I CB 0.126 38.151 38.000 0.043 0.000 1.079 125 I HN 0.782 nan 8.210 nan 0.000 0.397 126 M N 1.185 120.803 119.600 0.030 0.000 3.459 126 M HA -0.075 4.405 4.480 0.000 0.000 0.169 126 M C -2.278 174.012 176.300 -0.016 0.000 1.383 126 M CA -0.229 55.075 55.300 0.008 0.000 0.906 126 M CB -2.516 30.080 32.600 -0.006 0.000 1.292 126 M HN 0.324 nan 8.290 nan 0.000 0.585 127 P HA 0.356 nan 4.420 nan 0.000 0.289 127 P C 1.220 178.191 177.300 -0.547 0.000 1.299 127 P CA 0.503 63.551 63.100 -0.086 0.000 0.766 127 P CB 0.346 32.476 31.700 0.716 0.000 1.226 128 G N -0.293 107.513 108.800 -1.658 0.000 2.529 128 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 128 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 128 G C 0.532 175.242 174.900 -0.316 0.000 1.177 128 G CA 1.256 45.795 45.100 -0.935 0.000 0.773 128 G HN 0.523 nan 8.290 nan 0.000 0.573 129 L N -1.729 119.435 121.223 -0.099 0.000 4.406 129 L HA -0.123 4.217 4.340 0.000 0.000 0.406 129 L C 1.443 178.330 176.870 0.028 0.000 1.133 129 L CA 0.959 55.808 54.840 0.016 0.000 0.974 129 L CB -2.046 40.000 42.059 -0.022 0.000 2.152 129 L HN 0.420 nan 8.230 nan 0.000 0.736 130 R N 0.362 120.895 120.500 0.055 0.000 2.310 130 R HA 0.237 4.577 4.340 0.000 0.000 0.202 130 R C 0.834 177.181 176.300 0.078 0.000 0.933 130 R CA 0.627 56.763 56.100 0.060 0.000 1.054 130 R CB 0.241 30.583 30.300 0.071 0.000 0.985 130 R HN 0.453 nan 8.270 nan 0.000 0.489 131 R N 0.015 120.566 120.500 0.086 0.000 2.644 131 R HA 0.161 4.501 4.340 0.000 0.000 0.257 131 R C -1.639 174.687 176.300 0.044 0.000 1.082 131 R CA -0.728 55.406 56.100 0.057 0.000 0.927 131 R CB 0.703 31.038 30.300 0.059 0.000 1.258 131 R HN 0.152 nan 8.270 nan 0.000 0.459 132 L N 1.933 123.159 121.223 0.005 0.000 2.261 132 L HA 0.506 4.846 4.340 0.000 0.000 0.289 132 L C 0.494 177.341 176.870 -0.039 0.000 1.059 132 L CA -0.672 54.162 54.840 -0.009 0.000 0.816 132 L CB 1.156 43.202 42.059 -0.022 0.000 1.191 132 L HN 0.716 nan 8.230 nan 0.000 0.431 133 T N -0.218 114.317 114.554 -0.031 0.000 2.734 133 T HA 0.164 4.514 4.350 0.000 0.000 0.314 133 T C 1.297 175.951 174.700 -0.077 0.000 1.057 133 T CA -0.373 61.690 62.100 -0.061 0.000 1.047 133 T CB 0.914 69.748 68.868 -0.056 0.000 0.991 133 T HN 0.519 nan 8.240 nan 0.000 0.540 134 I N 0.418 120.931 120.570 -0.096 0.000 2.248 134 I HA -0.105 4.065 4.170 0.000 0.000 0.248 134 I C 2.804 178.888 176.117 -0.055 0.000 1.107 134 I CA 1.445 62.679 61.300 -0.111 0.000 1.373 134 I CB -0.950 36.992 38.000 -0.098 0.000 1.055 134 I HN 0.763 nan 8.210 nan 0.000 0.418 135 R N 0.905 121.383 120.500 -0.036 0.000 2.096 135 R HA -0.246 4.094 4.340 0.000 0.000 0.240 135 R C 1.719 178.009 176.300 -0.017 0.000 1.139 135 R CA 2.389 58.478 56.100 -0.017 0.000 0.952 135 R CB -0.366 29.924 30.300 -0.017 0.000 0.854 135 R HN 0.348 nan 8.270 nan 0.000 0.436 136 D N 0.330 120.715 120.400 -0.023 0.000 2.219 136 D HA -0.131 4.509 4.640 0.000 0.000 0.205 136 D C 1.787 178.074 176.300 -0.023 0.000 0.970 136 D CA 0.757 54.746 54.000 -0.020 0.000 0.851 136 D CB 0.003 40.793 40.800 -0.018 0.000 0.943 136 D HN 0.241 nan 8.370 nan 0.000 0.488 137 L N 0.079 121.278 121.223 -0.041 0.000 2.044 137 L HA 0.030 4.370 4.340 0.000 0.000 0.205 137 L C 0.628 177.514 176.870 0.027 0.000 1.075 137 L CA 0.581 55.394 54.840 -0.045 0.000 0.747 137 L CB 0.016 41.985 42.059 -0.151 0.000 0.903 137 L HN -0.007 nan 8.230 nan 0.000 0.435 138 L N 0.050 121.301 121.223 0.047 0.000 2.476 138 L HA 0.188 4.528 4.340 0.000 0.000 0.255 138 L C 0.601 177.497 176.870 0.044 0.000 1.218 138 L CA -0.368 54.533 54.840 0.102 0.000 0.819 138 L CB 0.177 42.298 42.059 0.104 0.000 1.119 138 L HN 0.080 nan 8.230 nan 0.000 0.485 139 A N 1.221 124.062 122.820 0.036 0.000 2.401 139 A HA 0.302 4.622 4.320 0.000 0.000 0.259 139 A C -0.225 177.310 177.584 -0.081 0.000 1.103 139 A CA -0.278 51.745 52.037 -0.024 0.000 0.789 139 A CB 0.523 19.503 19.000 -0.034 0.000 1.035 139 A HN 0.639 nan 8.150 nan 0.000 0.491 140 Q N 0.217 119.959 119.800 -0.097 0.000 2.340 140 Q HA 0.580 4.920 4.340 0.000 0.000 0.249 140 Q C 0.261 176.117 176.000 -0.241 0.000 0.957 140 Q CA 1.236 56.962 55.803 -0.129 0.000 0.882 140 Q CB 1.436 30.125 28.738 -0.083 0.000 1.235 140 Q HN 1.056 nan 8.270 nan 0.000 0.439 141 G N 1.460 110.077 108.800 -0.304 0.000 2.677 141 G HA2 0.626 4.586 3.960 0.000 0.000 0.291 141 G HA3 0.626 4.586 3.960 0.000 0.000 0.291 141 G C -1.812 172.943 174.900 -0.242 0.000 1.435 141 G CA -0.789 44.002 45.100 -0.515 0.000 0.826 141 G HN 0.511 nan 8.290 nan 0.000 0.491 142 R N 0.127 120.586 120.500 -0.067 0.000 2.512 142 R HA 0.578 4.918 4.340 0.000 0.000 0.291 142 R C -1.231 175.247 176.300 0.297 0.000 1.097 142 R CA -0.440 55.742 56.100 0.136 0.000 0.940 142 R CB 1.998 32.334 30.300 0.059 0.000 1.198 142 R HN 0.692 nan 8.270 nan 0.000 0.429 143 T N 0.304 115.052 114.554 0.324 0.000 2.952 143 T HA 0.339 4.689 4.350 0.000 0.000 0.286 143 T C 0.839 175.602 174.700 0.104 0.000 1.024 143 T CA -0.084 62.139 62.100 0.206 0.000 1.029 143 T CB 1.416 70.328 68.868 0.074 0.000 1.094 143 T HN 0.668 nan 8.240 nan 0.000 0.515 144 S N 0.630 116.367 115.700 0.062 0.000 2.559 144 S HA 0.285 4.755 4.470 0.000 0.000 0.226 144 S C 0.769 175.382 174.600 0.022 0.000 1.030 144 S CA -0.302 57.923 58.200 0.042 0.000 0.956 144 S CB 0.167 63.390 63.200 0.039 0.000 0.900 144 S HN 0.545 nan 8.310 nan 0.000 0.510 145 S N 1.635 117.339 115.700 0.008 0.000 2.616 145 S HA 0.390 4.860 4.470 0.000 0.000 0.277 145 S C 0.559 175.152 174.600 -0.012 0.000 1.234 145 S CA -0.714 57.483 58.200 -0.006 0.000 1.028 145 S CB 0.447 63.636 63.200 -0.019 0.000 0.988 145 S HN 0.360 nan 8.310 nan 0.000 0.522 146 N N 2.084 120.778 118.700 -0.010 0.000 2.567 146 N HA 0.209 4.949 4.740 0.000 0.000 0.195 146 N C -0.029 175.468 175.510 -0.021 0.000 1.242 146 N CA 0.419 53.463 53.050 -0.010 0.000 0.884 146 N CB -0.043 38.441 38.487 -0.005 0.000 1.007 146 N HN 0.618 nan 8.380 nan 0.000 0.450 147 A N 0.288 123.086 122.820 -0.036 0.000 2.567 147 A HA 0.674 4.994 4.320 0.000 0.000 0.291 147 A C -1.685 175.854 177.584 -0.076 0.000 1.048 147 A CA -0.902 51.104 52.037 -0.052 0.000 0.661 147 A CB 0.858 19.832 19.000 -0.043 0.000 1.288 147 A HN 0.135 nan 8.150 nan 0.000 0.424 148 L N -2.019 119.147 121.223 -0.095 0.000 2.591 148 L HA 0.800 5.140 4.340 0.000 0.000 0.257 148 L C -0.939 175.871 176.870 -0.100 0.000 0.935 148 L CA -0.776 53.996 54.840 -0.114 0.000 0.873 148 L CB 1.779 43.708 42.059 -0.216 0.000 1.397 148 L HN 0.734 nan 8.230 nan 0.000 0.414 149 E N 1.645 121.792 120.200 -0.087 0.000 2.232 149 E HA 0.738 5.088 4.350 0.000 0.000 0.265 149 E C -1.675 174.911 176.600 -0.023 0.000 1.001 149 E CA -0.656 55.659 56.400 -0.142 0.000 0.870 149 E CB 2.149 31.781 29.700 -0.114 0.000 1.175 149 E HN 0.621 nan 8.360 nan 0.000 0.407 150 Y N -2.666 117.608 120.300 -0.045 0.000 2.750 150 Y HA 0.463 5.013 4.550 0.000 0.000 0.335 150 Y C -1.433 174.494 175.900 0.045 0.000 1.252 150 Y CA -1.514 56.593 58.100 0.011 0.000 1.064 150 Y CB 0.433 38.875 38.460 -0.029 0.000 1.321 150 Y HN 0.223 nan 8.280 nan 0.000 0.451 151 V N 0.489 120.668 119.914 0.443 0.000 2.334 151 V HA 0.640 4.760 4.120 0.000 0.000 0.281 151 V C -0.123 176.251 176.094 0.467 0.000 1.016 151 V CA -0.827 61.687 62.300 0.356 0.000 0.832 151 V CB 1.080 33.090 31.823 0.311 0.000 0.999 151 V HN 0.984 nan 8.190 nan 0.000 0.439 152 R N 3.394 124.113 120.500 0.364 0.000 2.298 152 R HA 0.299 4.639 4.340 0.000 0.000 0.310 152 R C -0.117 176.283 176.300 0.165 0.000 1.068 152 R CA -0.220 56.053 56.100 0.288 0.000 0.957 152 R CB 0.740 31.177 30.300 0.228 0.000 1.003 152 R HN 0.861 nan 8.270 nan 0.000 0.454 153 E N 3.251 123.517 120.200 0.111 0.000 1.814 153 E HA -0.023 4.327 4.350 0.000 0.000 0.264 153 E C -0.895 175.622 176.600 -0.138 0.000 1.179 153 E CA 0.015 56.368 56.400 -0.078 0.000 0.972 153 E CB 0.562 30.216 29.700 -0.077 0.000 1.077 153 E HN 0.409 nan 8.360 nan 0.000 0.417 154 E N 2.138 122.259 120.200 -0.132 0.000 1.909 154 E HA -0.013 4.337 4.350 0.000 0.000 0.253 154 E C -0.865 175.658 176.600 -0.129 0.000 1.268 154 E CA -0.027 56.312 56.400 -0.101 0.000 0.999 154 E CB 0.194 29.863 29.700 -0.051 0.000 1.072 154 E HN 0.182 nan 8.360 nan 0.000 0.428 155 V N 6.307 126.133 119.914 -0.147 0.000 2.427 155 V HA 0.205 4.325 4.120 0.000 0.000 0.268 155 V C -0.428 175.624 176.094 -0.070 0.000 1.046 155 V CA -0.358 61.867 62.300 -0.126 0.000 0.970 155 V CB 0.023 31.738 31.823 -0.179 0.000 1.001 155 V HN 0.533 nan 8.190 nan 0.000 0.476 156 F N 5.276 125.154 119.950 -0.119 0.000 2.389 156 F HA 0.406 4.933 4.527 0.000 0.000 0.337 156 F C 1.390 177.138 175.800 -0.086 0.000 1.112 156 F CA -0.077 57.868 58.000 -0.092 0.000 1.192 156 F CB 1.520 40.475 39.000 -0.074 0.000 1.185 156 F HN 0.636 nan 8.300 nan 0.000 0.552 157 T N 1.793 116.118 114.554 -0.383 0.000 4.099 157 T HA 0.146 4.496 4.350 0.000 0.000 0.223 157 T C -0.162 174.702 174.700 0.274 0.000 0.968 157 T CA -0.776 61.242 62.100 -0.136 0.000 0.966 157 T CB -1.642 67.050 68.868 -0.294 0.000 1.328 157 T HN 0.612 nan 8.240 nan 0.000 0.783 158 N N 0.979 120.038 118.700 0.599 0.000 2.520 158 N HA 0.442 5.182 4.740 0.000 0.000 0.273 158 N C 0.464 176.064 175.510 0.149 0.000 1.155 158 N CA -1.010 52.290 53.050 0.417 0.000 0.967 158 N CB 0.862 39.421 38.487 0.121 0.000 1.092 158 N HN 0.413 nan 8.380 nan 0.000 0.457 159 A N 3.119 125.992 122.820 0.089 0.000 2.567 159 A HA 0.034 4.354 4.320 0.000 0.000 0.236 159 A C -0.484 177.113 177.584 0.021 0.000 1.088 159 A CA -0.882 51.180 52.037 0.042 0.000 0.776 159 A CB -0.352 18.659 19.000 0.017 0.000 1.033 159 A HN 0.733 nan 8.150 nan 0.000 0.513 160 P HA -0.289 nan 4.420 nan 0.000 0.226 160 P C 1.388 178.691 177.300 0.005 0.000 1.154 160 P CA 2.295 65.402 63.100 0.011 0.000 0.901 160 P CB -0.333 31.372 31.700 0.009 0.000 0.788 161 G N -0.265 108.532 108.800 -0.005 0.000 2.632 161 G HA2 -0.108 3.852 3.960 0.000 0.000 0.183 161 G HA3 -0.108 3.852 3.960 0.000 0.000 0.183 161 G C 0.321 175.213 174.900 -0.013 0.000 1.592 161 G CA 0.616 45.710 45.100 -0.011 0.000 0.880 161 G HN 0.293 nan 8.290 nan 0.000 0.399 173 D N 2.859 123.260 120.400 0.001 0.000 2.400 173 D HA 0.186 4.826 4.640 0.000 0.000 0.238 173 D C 0.469 176.745 176.300 -0.041 0.000 1.157 173 D CA 0.091 54.088 54.000 -0.005 0.000 0.889 173 D CB 0.422 41.230 40.800 0.013 0.000 1.199 173 D HN 0.340 nan 8.370 nan 0.000 0.436 174 I N -0.933 119.565 120.570 -0.120 0.000 2.315 174 I HA 0.328 4.498 4.170 0.000 0.000 0.291 174 I C -0.074 175.760 176.117 -0.471 0.000 1.006 174 I CA -0.472 60.677 61.300 -0.253 0.000 1.265 174 I CB 0.336 38.147 38.000 -0.315 0.000 1.387 174 I HN 0.046 nan 8.210 nan 0.000 0.475 175 T N 6.836 121.217 114.554 -0.288 0.000 2.918 175 T HA 0.399 4.749 4.350 0.000 0.000 0.302 175 T C -0.326 174.148 174.700 -0.377 0.000 1.045 175 T CA 0.383 62.355 62.100 -0.213 0.000 1.114 175 T CB 0.187 69.033 68.868 -0.037 0.000 0.965 175 T HN 0.368 nan 8.240 nan 0.000 0.540 176 F N 2.324 122.299 119.950 0.042 0.000 2.332 176 F HA 0.368 4.895 4.527 0.000 0.000 0.368 176 F C 0.913 176.737 175.800 0.040 0.000 1.110 176 F CA -0.966 57.064 58.000 0.051 0.000 1.087 176 F CB 0.695 39.726 39.000 0.051 0.000 1.235 176 F HN 0.445 nan 8.300 nan 0.000 0.470 177 S N 2.799 118.588 115.700 0.149 0.000 2.442 177 S HA 0.443 4.913 4.470 0.000 0.000 0.297 177 S C -0.449 174.196 174.600 0.076 0.000 1.131 177 S CA -1.066 57.188 58.200 0.090 0.000 1.092 177 S CB 1.309 64.535 63.200 0.045 0.000 0.998 177 S HN 0.610 nan 8.310 nan 0.000 0.478 178 K N 2.013 122.431 120.400 0.031 0.000 2.382 178 K HA 0.222 4.542 4.320 0.000 0.000 0.275 178 K C -0.068 176.447 176.600 -0.141 0.000 1.009 178 K CA 0.007 56.271 56.287 -0.038 0.000 0.970 178 K CB 0.366 32.843 32.500 -0.038 0.000 0.934 178 K HN 0.664 nan 8.250 nan 0.000 0.479 179 Q N 0.773 120.368 119.800 -0.341 0.000 2.857 179 Q HA 0.470 4.810 4.340 0.000 0.000 0.319 179 Q C -1.202 174.391 176.000 -0.678 0.000 0.963 179 Q CA -0.731 54.754 55.803 -0.531 0.000 0.770 179 Q CB 2.472 30.779 28.738 -0.717 0.000 1.492 179 Q HN 0.688 nan 8.270 nan 0.000 0.493 180 T N 0.299 114.510 114.554 -0.571 0.000 2.993 180 T HA 0.719 5.069 4.350 0.000 0.000 0.312 180 T C -1.443 173.136 174.700 -0.202 0.000 1.115 180 T CA -0.575 61.302 62.100 -0.373 0.000 1.027 180 T CB 1.674 70.423 68.868 -0.199 0.000 1.116 180 T HN 0.610 nan 8.240 nan 0.000 0.464 181 A N 3.224 125.990 122.820 -0.089 0.000 2.331 181 A HA 0.786 5.106 4.320 0.000 0.000 0.320 181 A C -0.332 177.233 177.584 -0.031 0.000 1.138 181 A CA -0.871 51.172 52.037 0.011 0.000 0.790 181 A CB 0.657 19.707 19.000 0.083 0.000 1.206 181 A HN 0.722 nan 8.150 nan 0.000 0.470 182 N N 1.009 119.700 118.700 -0.015 0.000 2.473 182 N HA 0.350 5.090 4.740 0.000 0.000 0.291 182 N C -0.775 174.730 175.510 -0.009 0.000 1.083 182 N CA -0.351 52.690 53.050 -0.016 0.000 0.951 182 N CB 1.977 40.459 38.487 -0.008 0.000 1.164 182 N HN 0.291 nan 8.380 nan 0.000 0.480 183 V N 3.409 123.318 119.914 -0.009 0.000 2.322 183 V HA 0.103 4.223 4.120 0.000 0.000 0.258 183 V C 0.790 176.890 176.094 0.010 0.000 1.074 183 V CA -0.349 61.953 62.300 0.002 0.000 0.909 183 V CB -0.244 31.580 31.823 0.001 0.000 1.090 183 V HN 0.402 nan 8.190 nan 0.000 0.486 184 K N 2.691 123.100 120.400 0.015 0.000 2.440 184 K HA 0.607 4.927 4.320 0.000 0.000 0.252 184 K C 0.509 177.121 176.600 0.021 0.000 1.044 184 K CA -0.236 56.062 56.287 0.018 0.000 0.962 184 K CB 1.007 33.518 32.500 0.019 0.000 1.269 184 K HN 0.709 nan 8.250 nan 0.000 0.505 185 T N -2.330 112.238 114.554 0.023 0.000 2.906 185 T HA 0.730 5.080 4.350 0.000 0.000 0.295 185 T C -0.361 174.352 174.700 0.023 0.000 1.075 185 T CA -0.864 61.251 62.100 0.025 0.000 1.005 185 T CB 1.125 70.010 68.868 0.029 0.000 1.136 185 T HN 0.212 nan 8.240 nan 0.000 0.498 186 I N 0.624 121.207 120.570 0.021 0.000 2.752 186 I HA 0.814 4.984 4.170 0.000 0.000 0.295 186 I C -0.389 175.736 176.117 0.014 0.000 1.219 186 I CA -0.762 60.544 61.300 0.011 0.000 1.030 186 I CB 1.382 39.382 38.000 -0.000 0.000 1.259 186 I HN 1.267 nan 8.210 nan 0.000 0.423 187 A N 3.550 126.373 122.820 0.005 0.000 2.586 187 A HA 0.713 5.033 4.320 0.000 0.000 0.291 187 A C -2.102 175.467 177.584 -0.024 0.000 1.062 187 A CA -0.448 51.599 52.037 0.016 0.000 0.666 187 A CB 1.764 20.796 19.000 0.052 0.000 1.281 187 A HN 0.810 nan 8.150 nan 0.000 0.421 188 H N 0.382 119.362 119.070 -0.150 0.000 2.637 188 H HA 0.691 5.247 4.556 0.000 0.000 0.363 188 H C -0.971 174.276 175.328 -0.135 0.000 1.131 188 H CA -0.692 55.181 56.048 -0.292 0.000 1.183 188 H CB 1.067 30.706 29.762 -0.206 0.000 1.637 188 H HN 0.771 nan 8.280 nan 0.000 0.531 189 W N 5.369 126.380 121.300 -0.483 0.000 1.506 189 W HA 0.380 5.040 4.660 0.000 0.000 0.296 189 W C -1.108 175.187 176.519 -0.372 0.000 0.847 189 W CA -1.194 55.946 57.345 -0.342 0.000 2.203 189 W CB -0.415 28.946 29.460 -0.166 0.000 2.219 189 W HN 0.441 nan 8.180 nan 0.000 0.464 190 V N 1.789 121.599 119.914 -0.173 0.000 2.357 190 V HA -0.010 4.110 4.120 0.000 0.000 0.239 190 V C 0.538 176.681 176.094 0.083 0.000 1.168 190 V CA 0.149 62.460 62.300 0.019 0.000 1.262 190 V CB -1.090 30.744 31.823 0.019 0.000 1.314 190 V HN 0.430 nan 8.190 nan 0.000 0.486 191 Q N 3.856 123.732 119.800 0.127 0.000 2.421 191 Q HA 0.769 5.109 4.340 0.000 0.000 0.255 191 Q C -0.074 175.966 176.000 0.068 0.000 1.013 191 Q CA 0.394 56.224 55.803 0.045 0.000 0.895 191 Q CB 1.088 29.804 28.738 -0.037 0.000 1.271 191 Q HN 1.134 nan 8.270 nan 0.000 0.460 192 A N 0.603 123.459 122.820 0.061 0.000 2.588 192 A HA 0.632 4.952 4.320 0.000 0.000 0.309 192 A C -0.927 176.697 177.584 0.066 0.000 1.173 192 A CA -0.353 51.734 52.037 0.084 0.000 0.631 192 A CB 0.569 19.657 19.000 0.146 0.000 1.364 192 A HN 0.867 nan 8.150 nan 0.000 0.526 193 S N -0.359 115.384 115.700 0.071 0.000 2.515 193 S HA 0.101 4.571 4.470 0.000 0.000 0.285 193 S C 1.153 175.786 174.600 0.055 0.000 1.265 193 S CA 0.312 58.546 58.200 0.057 0.000 1.079 193 S CB -0.044 63.186 63.200 0.051 0.000 0.877 193 S HN 0.740 nan 8.310 nan 0.000 0.493 194 R N 2.889 123.416 120.500 0.046 0.000 2.371 194 R HA -0.103 4.237 4.340 0.000 0.000 0.226 194 R C 1.257 177.582 176.300 0.042 0.000 1.132 194 R CA 1.273 57.398 56.100 0.042 0.000 1.027 194 R CB -0.036 30.290 30.300 0.044 0.000 0.848 194 R HN 0.665 nan 8.270 nan 0.000 0.479 195 Q N -0.798 119.028 119.800 0.043 0.000 2.339 195 Q HA 0.010 4.350 4.340 0.000 0.000 0.205 195 Q C 1.800 177.828 176.000 0.047 0.000 0.925 195 Q CA 0.632 56.458 55.803 0.039 0.000 0.898 195 Q CB 0.376 29.134 28.738 0.033 0.000 1.013 195 Q HN 0.221 nan 8.270 nan 0.000 0.504 196 V N 0.893 120.845 119.914 0.062 0.000 3.330 196 V HA -0.078 4.042 4.120 0.000 0.000 0.273 196 V C 1.494 177.641 176.094 0.088 0.000 1.179 196 V CA 0.975 63.327 62.300 0.086 0.000 1.174 196 V CB -0.630 31.274 31.823 0.134 0.000 0.794 196 V HN 0.266 nan 8.190 nan 0.000 0.527 197 M N -0.147 119.491 119.600 0.063 0.000 3.043 197 M HA 0.247 4.727 4.480 0.000 0.000 0.309 197 M C 0.236 176.560 176.300 0.040 0.000 1.202 197 M CA -0.071 55.261 55.300 0.053 0.000 0.869 197 M CB 0.238 32.862 32.600 0.042 0.000 1.327 197 M HN 0.171 nan 8.290 nan 0.000 0.524 198 D N -0.031 120.393 120.400 0.039 0.000 2.527 198 D HA 0.048 4.688 4.640 0.000 0.000 0.249 198 D C -0.227 176.090 176.300 0.028 0.000 1.029 198 D CA 0.816 54.833 54.000 0.029 0.000 0.951 198 D CB 0.414 41.229 40.800 0.026 0.000 1.093 198 D HN 0.291 nan 8.370 nan 0.000 0.464 199 D N -0.083 120.336 120.400 0.031 0.000 2.343 199 D HA 0.401 5.041 4.640 0.000 0.000 0.255 199 D C 0.438 176.759 176.300 0.035 0.000 1.187 199 D CA -0.100 53.917 54.000 0.029 0.000 0.875 199 D CB 1.544 42.359 40.800 0.027 0.000 1.136 199 D HN 0.096 nan 8.370 nan 0.000 0.469 200 A N 6.900 129.738 122.820 0.029 0.000 1.909 200 A HA 0.070 4.390 4.320 0.000 0.000 0.215 200 A C -0.617 176.987 177.584 0.034 0.000 1.392 200 A CA 0.466 52.521 52.037 0.031 0.000 0.599 200 A CB -1.365 17.650 19.000 0.024 0.000 1.029 200 A HN 0.580 nan 8.150 nan 0.000 0.480 201 P HA -0.340 nan 4.420 nan 0.000 0.230 201 P C 1.743 179.063 177.300 0.033 0.000 1.150 201 P CA 2.480 65.596 63.100 0.026 0.000 0.933 201 P CB -0.363 31.349 31.700 0.019 0.000 0.785 202 M N -0.826 118.794 119.600 0.033 0.000 2.084 202 M HA -0.160 4.320 4.480 0.000 0.000 0.259 202 M C 2.265 178.605 176.300 0.067 0.000 1.072 202 M CA 1.914 57.238 55.300 0.039 0.000 1.107 202 M CB -1.290 31.329 32.600 0.031 0.000 1.299 202 M HN -0.071 nan 8.290 nan 0.000 0.413 203 L N 1.375 122.648 121.223 0.084 0.000 1.976 203 L HA -0.238 4.102 4.340 0.000 0.000 0.209 203 L C 2.568 179.527 176.870 0.148 0.000 1.071 203 L CA 2.696 57.623 54.840 0.145 0.000 0.746 203 L CB -1.547 40.579 42.059 0.112 0.000 0.890 203 L HN 0.644 nan 8.230 nan 0.000 0.432 204 Q N -0.704 119.150 119.800 0.090 0.000 2.268 204 Q HA -0.321 4.019 4.340 0.000 0.000 0.213 204 Q C 2.207 178.264 176.000 0.094 0.000 0.995 204 Q CA 2.525 58.372 55.803 0.073 0.000 0.901 204 Q CB -0.469 28.298 28.738 0.049 0.000 0.921 204 Q HN 0.702 nan 8.270 nan 0.000 0.421 205 S N -0.955 114.804 115.700 0.099 0.000 2.399 205 S HA -0.233 4.237 4.470 0.000 0.000 0.231 205 S C 1.655 176.356 174.600 0.168 0.000 1.022 205 S CA 0.979 59.237 58.200 0.097 0.000 0.983 205 S CB -0.625 62.615 63.200 0.067 0.000 0.803 205 S HN 0.697 nan 8.310 nan 0.000 0.480 206 Y N 2.577 122.894 120.300 0.029 0.000 2.036 206 Y HA -0.207 4.343 4.550 0.000 0.000 0.273 206 Y C 2.250 178.179 175.900 0.048 0.000 1.135 206 Y CA 2.032 60.155 58.100 0.038 0.000 1.106 206 Y CB -0.369 38.115 38.460 0.040 0.000 0.976 206 Y HN 0.434 nan 8.280 nan 0.000 0.483 207 I N -0.517 120.154 120.570 0.168 0.000 2.090 207 I HA -0.297 3.873 4.170 0.000 0.000 0.236 207 I C 2.132 178.299 176.117 0.083 0.000 1.064 207 I CA 2.146 63.448 61.300 0.003 0.000 1.324 207 I CB -1.224 36.738 38.000 -0.063 0.000 1.044 207 I HN 0.265 nan 8.210 nan 0.000 0.399 208 N N 2.157 120.903 118.700 0.076 0.000 2.122 208 N HA -0.323 4.417 4.740 0.000 0.000 0.199 208 N C 1.381 176.932 175.510 0.068 0.000 1.007 208 N CA 2.791 55.879 53.050 0.063 0.000 0.892 208 N CB -0.337 38.183 38.487 0.055 0.000 1.050 208 N HN 0.809 nan 8.380 nan 0.000 0.468 209 N N -1.944 116.808 118.700 0.087 0.000 2.197 209 N HA 0.147 4.887 4.740 0.000 0.000 0.201 209 N C 1.059 176.632 175.510 0.104 0.000 1.148 209 N CA -0.080 53.009 53.050 0.064 0.000 0.883 209 N CB 0.470 38.975 38.487 0.030 0.000 1.012 209 N HN 0.023 nan 8.380 nan 0.000 0.507 210 R N -0.339 120.269 120.500 0.181 0.000 2.164 210 R HA 0.272 4.612 4.340 0.000 0.000 0.198 210 R C 1.197 177.631 176.300 0.224 0.000 1.028 210 R CA 0.140 56.396 56.100 0.259 0.000 1.083 210 R CB -0.652 29.949 30.300 0.501 0.000 1.026 210 R HN 0.187 nan 8.270 nan 0.000 0.514 211 L N 0.730 122.037 121.223 0.139 0.000 2.156 211 L HA 0.011 4.351 4.340 0.000 0.000 0.208 211 L C 1.935 178.860 176.870 0.091 0.000 1.095 211 L CA 1.444 56.337 54.840 0.088 0.000 0.770 211 L CB -0.385 41.666 42.059 -0.015 0.000 0.914 211 L HN 0.011 nan 8.230 nan 0.000 0.439 212 M N -2.007 117.648 119.600 0.091 0.000 2.074 212 M HA -0.196 4.284 4.480 0.000 0.000 0.259 212 M C 2.114 178.456 176.300 0.069 0.000 1.079 212 M CA 1.595 56.940 55.300 0.074 0.000 1.119 212 M CB -1.319 31.332 32.600 0.085 0.000 1.297 212 M HN 0.189 nan 8.290 nan 0.000 0.416 213 Y N 0.808 121.097 120.300 -0.019 0.000 2.332 213 Y HA -0.239 4.311 4.550 0.000 0.000 0.283 213 Y C 1.985 177.842 175.900 -0.072 0.000 1.186 213 Y CA 1.554 59.635 58.100 -0.032 0.000 1.266 213 Y CB -0.877 37.580 38.460 -0.006 0.000 0.973 213 Y HN 0.271 nan 8.280 nan 0.000 0.548 214 G N -0.190 108.594 108.800 -0.027 0.000 2.454 214 G HA2 -0.252 3.708 3.960 0.000 0.000 0.214 214 G HA3 -0.252 3.708 3.960 0.000 0.000 0.214 214 G C 1.715 176.371 174.900 -0.406 0.000 1.217 214 G CA 0.722 45.665 45.100 -0.262 0.000 0.799 214 G HN 0.480 nan 8.290 nan 0.000 0.538 215 L N 0.823 121.886 121.223 -0.266 0.000 1.963 215 L HA -0.171 4.169 4.340 0.000 0.000 0.220 215 L C 3.223 179.986 176.870 -0.179 0.000 1.076 215 L CA 2.287 57.009 54.840 -0.197 0.000 0.772 215 L CB -0.411 41.615 42.059 -0.055 0.000 0.892 215 L HN 0.290 nan 8.230 nan 0.000 0.435 216 A N -0.301 122.439 122.820 -0.133 0.000 1.948 216 A HA -0.257 4.063 4.320 0.000 0.000 0.220 216 A C 2.243 179.708 177.584 -0.197 0.000 1.177 216 A CA 1.821 53.783 52.037 -0.124 0.000 0.636 216 A CB -1.072 17.884 19.000 -0.073 0.000 0.815 216 A HN 0.586 nan 8.150 nan 0.000 0.449 217 L N -0.739 120.301 121.223 -0.306 0.000 2.270 217 L HA -0.219 4.121 4.340 0.000 0.000 0.217 217 L C 2.167 178.891 176.870 -0.244 0.000 1.107 217 L CA 2.625 57.253 54.840 -0.353 0.000 0.772 217 L CB -0.471 41.331 42.059 -0.429 0.000 0.902 217 L HN 0.663 nan 8.230 nan 0.000 0.439 218 K N -0.381 119.887 120.400 -0.221 0.000 2.287 218 K HA -0.115 4.205 4.320 0.000 0.000 0.199 218 K C 1.807 178.341 176.600 -0.111 0.000 1.061 218 K CA 0.440 56.625 56.287 -0.171 0.000 0.976 218 K CB 0.116 32.506 32.500 -0.184 0.000 0.898 218 K HN 0.076 nan 8.250 nan 0.000 0.492 219 E N 1.167 121.311 120.200 -0.095 0.000 2.169 219 E HA -0.294 4.056 4.350 0.000 0.000 0.202 219 E C 1.422 177.995 176.600 -0.046 0.000 1.016 219 E CA 1.917 58.284 56.400 -0.056 0.000 0.817 219 E CB 0.051 29.723 29.700 -0.047 0.000 0.736 219 E HN 0.320 nan 8.360 nan 0.000 0.462 220 E N -0.931 119.232 120.200 -0.063 0.000 2.095 220 E HA -0.253 4.097 4.350 0.000 0.000 0.212 220 E C 1.964 178.544 176.600 -0.032 0.000 1.044 220 E CA 1.701 58.071 56.400 -0.051 0.000 0.857 220 E CB -0.603 29.053 29.700 -0.073 0.000 0.764 220 E HN 0.443 nan 8.360 nan 0.000 0.462 221 G N -0.421 108.352 108.800 -0.044 0.000 2.485 221 G HA2 -0.296 3.664 3.960 0.000 0.000 0.221 221 G HA3 -0.296 3.664 3.960 0.000 0.000 0.221 221 G C 1.373 176.266 174.900 -0.011 0.000 1.115 221 G CA 0.911 45.992 45.100 -0.031 0.000 0.751 221 G HN 0.154 nan 8.290 nan 0.000 0.567 222 Q N -0.486 119.309 119.800 -0.007 0.000 2.304 222 Q HA 0.250 4.590 4.340 0.000 0.000 0.204 222 Q C 2.818 178.838 176.000 0.033 0.000 0.936 222 Q CA 0.165 55.975 55.803 0.012 0.000 0.878 222 Q CB -0.264 28.479 28.738 0.009 0.000 0.983 222 Q HN 0.478 nan 8.270 nan 0.000 0.516 223 L N 0.636 121.876 121.223 0.029 0.000 1.988 223 L HA -0.137 4.203 4.340 0.000 0.000 0.207 223 L C 2.389 179.306 176.870 0.078 0.000 1.071 223 L CA 0.769 55.643 54.840 0.056 0.000 0.744 223 L CB -0.673 41.407 42.059 0.035 0.000 0.893 223 L HN 0.204 nan 8.230 nan 0.000 0.433 224 L N 0.660 121.908 121.223 0.041 0.000 1.956 224 L HA -0.132 4.208 4.340 0.000 0.000 0.216 224 L C 0.567 177.466 176.870 0.048 0.000 1.073 224 L CA 1.993 56.856 54.840 0.040 0.000 0.762 224 L CB -0.821 41.238 42.059 0.000 0.000 0.889 224 L HN 0.629 nan 8.230 nan 0.000 0.433 225 N N -0.797 117.921 118.700 0.030 0.000 2.406 225 N HA 0.429 5.170 4.740 0.000 0.000 0.283 225 N C -0.775 174.748 175.510 0.021 0.000 1.074 225 N CA -0.026 53.037 53.050 0.023 0.000 0.916 225 N CB 1.840 40.332 38.487 0.009 0.000 1.639 225 N HN 0.164 nan 8.380 nan 0.000 0.485 226 G N 0.387 109.203 108.800 0.026 0.000 2.746 226 G HA2 0.298 4.258 3.960 0.000 0.000 0.297 226 G HA3 0.298 4.258 3.960 0.000 0.000 0.297 226 G C -0.262 174.651 174.900 0.021 0.000 1.426 226 G CA -0.566 44.548 45.100 0.024 0.000 0.989 226 G HN 0.348 nan 8.290 nan 0.000 0.520 227 D N 0.966 121.376 120.400 0.016 0.000 2.280 227 D HA -0.027 4.613 4.640 0.000 0.000 0.206 227 D C 2.103 178.414 176.300 0.019 0.000 0.988 227 D CA 1.936 55.945 54.000 0.014 0.000 0.886 227 D CB -0.114 40.694 40.800 0.013 0.000 0.914 227 D HN 1.263 nan 8.370 nan 0.000 0.473 228 G N 0.987 109.803 108.800 0.026 0.000 2.372 228 G HA2 -0.227 3.733 3.960 0.000 0.000 0.297 228 G HA3 -0.227 3.733 3.960 0.000 0.000 0.297 228 G C 0.292 175.205 174.900 0.021 0.000 1.005 228 G CA 0.992 46.110 45.100 0.030 0.000 1.173 228 G HN 0.613 nan 8.290 nan 0.000 0.511 229 T N -3.041 111.524 114.554 0.018 0.000 2.843 229 T HA 0.879 5.229 4.350 0.000 0.000 0.302 229 T C 1.418 176.127 174.700 0.016 0.000 1.232 229 T CA 0.788 62.897 62.100 0.014 0.000 1.009 229 T CB 1.753 70.629 68.868 0.013 0.000 1.254 229 T HN 2.210 nan 8.240 nan 0.000 0.504 230 G N 2.386 111.195 108.800 0.014 0.000 2.665 230 G HA2 -0.292 3.668 3.960 0.000 0.000 0.326 230 G HA3 -0.292 3.668 3.960 0.000 0.000 0.326 230 G C 0.193 175.103 174.900 0.017 0.000 1.231 230 G CA 0.946 46.056 45.100 0.016 0.000 0.992 230 G HN 0.887 nan 8.290 nan 0.000 0.549 231 D N 2.046 122.458 120.400 0.021 0.000 2.402 231 D HA 0.202 4.842 4.640 0.000 0.000 0.216 231 D C 1.128 177.441 176.300 0.021 0.000 1.128 231 D CA -0.051 53.962 54.000 0.022 0.000 0.833 231 D CB -0.251 40.565 40.800 0.026 0.000 0.971 231 D HN 0.542 nan 8.370 nan 0.000 0.503 232 N N 0.155 118.867 118.700 0.021 0.000 2.294 232 N HA 0.357 5.097 4.740 0.000 0.000 0.248 232 N C -0.113 175.413 175.510 0.026 0.000 1.300 232 N CA -0.257 52.806 53.050 0.022 0.000 0.925 232 N CB 1.142 39.642 38.487 0.021 0.000 1.188 232 N HN -0.105 nan 8.380 nan 0.000 0.512 233 L N 0.089 121.332 121.223 0.033 0.000 2.279 233 L HA 0.309 4.649 4.340 0.000 0.000 0.262 233 L C -0.093 176.818 176.870 0.069 0.000 1.019 233 L CA -0.809 54.058 54.840 0.046 0.000 0.823 233 L CB 1.484 43.570 42.059 0.045 0.000 1.358 233 L HN 0.461 nan 8.230 nan 0.000 0.432 234 E N 1.141 121.402 120.200 0.101 0.000 1.795 234 E HA 0.177 4.527 4.350 0.000 0.000 0.261 234 E C 0.190 176.926 176.600 0.227 0.000 1.238 234 E CA -0.101 56.393 56.400 0.157 0.000 1.001 234 E CB 0.092 29.933 29.700 0.236 0.000 1.065 234 E HN 0.578 nan 8.360 nan 0.000 0.418 235 G N 3.557 112.425 108.800 0.113 0.000 2.484 235 G HA2 -0.035 3.925 3.960 0.000 0.000 0.235 235 G HA3 -0.035 3.925 3.960 0.000 0.000 0.235 235 G C 0.957 175.875 174.900 0.030 0.000 1.282 235 G CA -0.419 44.734 45.100 0.090 0.000 0.857 235 G HN 0.654 nan 8.290 nan 0.000 0.571 236 L N 1.607 122.862 121.223 0.053 0.000 2.012 236 L HA -0.208 4.132 4.340 0.000 0.000 0.210 236 L C 2.716 179.525 176.870 -0.102 0.000 1.073 236 L CA 1.817 56.631 54.840 -0.042 0.000 0.748 236 L CB -0.431 41.722 42.059 0.156 0.000 0.891 236 L HN 0.673 nan 8.230 nan 0.000 0.431 237 N N -0.170 118.507 118.700 -0.039 0.000 2.223 237 N HA -0.212 4.528 4.740 0.000 0.000 0.185 237 N C 1.795 177.260 175.510 -0.076 0.000 1.016 237 N CA 0.621 53.636 53.050 -0.058 0.000 0.863 237 N CB -0.037 38.430 38.487 -0.033 0.000 0.983 237 N HN 0.176 nan 8.380 nan 0.000 0.429 238 K N 1.694 122.054 120.400 -0.067 0.000 2.026 238 K HA -0.106 4.214 4.320 0.000 0.000 0.208 238 K C 1.672 178.215 176.600 -0.095 0.000 1.048 238 K CA 1.363 57.613 56.287 -0.061 0.000 0.929 238 K CB -0.326 32.156 32.500 -0.031 0.000 0.713 238 K HN 0.180 nan 8.250 nan 0.000 0.439 239 V N -2.121 117.694 119.914 -0.164 0.000 3.647 239 V HA 0.472 4.592 4.120 0.000 0.000 0.279 239 V C 0.762 176.736 176.094 -0.200 0.000 1.314 239 V CA -0.093 62.091 62.300 -0.193 0.000 1.125 239 V CB -0.833 30.816 31.823 -0.291 0.000 0.907 239 V HN 0.267 nan 8.190 nan 0.000 0.434 240 A N 1.175 123.884 122.820 -0.185 0.000 2.520 240 A HA 0.415 4.735 4.320 0.000 0.000 0.235 240 A C 0.643 178.143 177.584 -0.141 0.000 1.065 240 A CA 0.701 52.638 52.037 -0.168 0.000 0.764 240 A CB -0.315 18.603 19.000 -0.136 0.000 1.002 240 A HN 0.505 nan 8.150 nan 0.000 0.502 241 T N 2.371 116.841 114.554 -0.141 0.000 2.743 241 T HA 0.497 4.847 4.350 0.000 0.000 0.293 241 T C 0.667 175.311 174.700 -0.092 0.000 0.945 241 T CA 0.453 62.479 62.100 -0.124 0.000 1.030 241 T CB 0.831 69.616 68.868 -0.139 0.000 0.912 241 T HN 1.122 nan 8.240 nan 0.000 0.483 242 A N 3.651 126.424 122.820 -0.078 0.000 2.587 242 A HA 0.165 4.485 4.320 0.000 0.000 0.233 242 A C 0.021 177.605 177.584 -0.000 0.000 1.049 242 A CA -0.130 51.883 52.037 -0.040 0.000 0.754 242 A CB -0.318 18.657 19.000 -0.041 0.000 0.977 242 A HN 0.817 nan 8.150 nan 0.000 0.509 243 Y N 1.744 122.001 120.300 -0.073 0.000 2.480 243 Y HA 0.146 4.696 4.550 0.000 0.000 0.338 243 Y C 0.631 176.527 175.900 -0.006 0.000 1.220 243 Y CA -0.094 57.996 58.100 -0.017 0.000 1.430 243 Y CB 0.610 39.102 38.460 0.054 0.000 1.311 243 Y HN 0.716 nan 8.280 nan 0.000 0.575 244 D N 4.262 124.138 120.400 -0.874 0.000 2.402 244 D HA 0.031 4.671 4.640 0.000 0.000 0.235 244 D C 0.376 176.056 176.300 -1.034 0.000 1.226 244 D CA 0.173 53.738 54.000 -0.726 0.000 0.918 244 D CB 0.835 41.364 40.800 -0.450 0.000 1.043 244 D HN 0.833 nan 8.370 nan 0.000 0.506 245 T N 1.215 115.447 114.554 -0.537 0.000 2.929 245 T HA -0.148 4.202 4.350 0.000 0.000 0.271 245 T C 1.682 176.266 174.700 -0.194 0.000 1.085 245 T CA 1.216 63.169 62.100 -0.246 0.000 1.125 245 T CB -0.025 68.818 68.868 -0.043 0.000 0.874 245 T HN 0.482 nan 8.240 nan 0.000 0.494 246 S N 0.735 116.308 115.700 -0.212 0.000 2.851 246 S HA 0.223 4.693 4.470 0.000 0.000 0.227 246 S C 1.311 175.811 174.600 -0.165 0.000 0.958 246 S CA 0.049 58.163 58.200 -0.144 0.000 0.990 246 S CB -0.665 62.468 63.200 -0.111 0.000 0.790 246 S HN 0.438 nan 8.310 nan 0.000 0.509 247 L N -0.515 120.561 121.223 -0.244 0.000 2.642 247 L HA 0.305 4.645 4.340 0.000 0.000 0.233 247 L C 0.295 176.926 176.870 -0.397 0.000 1.077 247 L CA -0.350 54.308 54.840 -0.303 0.000 0.879 247 L CB -0.322 41.526 42.059 -0.350 0.000 1.151 247 L HN 0.204 nan 8.230 nan 0.000 0.495 248 N N 0.763 119.333 118.700 -0.217 0.000 2.267 248 N HA 0.302 5.042 4.740 0.000 0.000 0.226 248 N C -0.023 175.454 175.510 -0.054 0.000 1.314 248 N CA 0.623 53.616 53.050 -0.095 0.000 0.887 248 N CB 0.469 38.974 38.487 0.029 0.000 1.120 248 N HN 0.195 nan 8.380 nan 0.000 0.440 249 A N -0.918 121.915 122.820 0.023 0.000 2.539 249 A HA 0.523 4.843 4.320 0.000 0.000 0.272 249 A C 1.307 178.913 177.584 0.037 0.000 1.286 249 A CA -0.149 51.907 52.037 0.031 0.000 0.792 249 A CB 0.078 19.115 19.000 0.061 0.000 1.355 249 A HN 0.566 nan 8.150 nan 0.000 0.472 250 T N -0.778 113.797 114.554 0.034 0.000 2.594 250 T HA -0.002 4.348 4.350 0.000 0.000 0.266 250 T C 0.862 175.586 174.700 0.040 0.000 1.070 250 T CA 2.746 64.866 62.100 0.032 0.000 1.166 250 T CB -0.462 68.423 68.868 0.028 0.000 0.862 250 T HN 2.073 nan 8.240 nan 0.000 0.436 251 G N 2.241 111.071 108.800 0.051 0.000 2.532 251 G HA2 0.385 4.345 3.960 0.000 0.000 0.300 251 G HA3 0.385 4.345 3.960 0.000 0.000 0.300 251 G C -1.504 173.439 174.900 0.072 0.000 1.911 251 G CA -0.652 44.483 45.100 0.058 0.000 0.948 251 G HN 0.290 nan 8.290 nan 0.000 0.453 252 D N 1.510 121.966 120.400 0.093 0.000 2.339 252 D HA 0.308 4.948 4.640 0.000 0.000 0.245 252 D C 0.879 177.235 176.300 0.093 0.000 1.115 252 D CA 0.445 54.512 54.000 0.112 0.000 0.917 252 D CB 1.409 42.326 40.800 0.194 0.000 1.192 252 D HN 0.192 nan 8.370 nan 0.000 0.428 253 T N 1.021 115.632 114.554 0.096 0.000 2.903 253 T HA -0.024 4.327 4.350 0.000 0.000 0.314 253 T C 1.587 176.355 174.700 0.114 0.000 1.078 253 T CA -0.200 61.966 62.100 0.110 0.000 1.114 253 T CB 0.805 69.758 68.868 0.141 0.000 0.987 253 T HN 0.362 nan 8.240 nan 0.000 0.548 254 R N 1.225 121.809 120.500 0.140 0.000 2.211 254 R HA -0.180 4.161 4.340 0.000 0.000 0.240 254 R C 2.119 178.537 176.300 0.197 0.000 1.144 254 R CA 1.511 57.727 56.100 0.193 0.000 0.992 254 R CB -0.388 30.076 30.300 0.273 0.000 0.869 254 R HN 0.734 nan 8.270 nan 0.000 0.462 255 A N 0.455 123.400 122.820 0.208 0.000 1.903 255 A HA -0.072 4.248 4.320 0.000 0.000 0.213 255 A C 1.457 179.109 177.584 0.114 0.000 1.185 255 A CA 1.331 53.507 52.037 0.231 0.000 0.628 255 A CB -0.213 19.039 19.000 0.419 0.000 0.830 255 A HN 0.345 nan 8.150 nan 0.000 0.446 256 D N 0.420 120.871 120.400 0.085 0.000 2.221 256 D HA -0.143 4.497 4.640 0.000 0.000 0.204 256 D C 1.614 177.829 176.300 -0.140 0.000 0.982 256 D CA 1.005 54.979 54.000 -0.043 0.000 0.857 256 D CB -0.341 40.444 40.800 -0.025 0.000 0.934 256 D HN 0.551 nan 8.370 nan 0.000 0.475 257 I N 0.114 120.634 120.570 -0.084 0.000 2.151 257 I HA -0.284 3.886 4.170 0.000 0.000 0.243 257 I C 1.739 177.695 176.117 -0.268 0.000 1.080 257 I CA 0.894 62.082 61.300 -0.187 0.000 1.339 257 I CB -0.259 37.402 38.000 -0.565 0.000 1.039 257 I HN 0.019 nan 8.210 nan 0.000 0.409 258 I N 1.091 121.510 120.570 -0.252 0.000 2.315 258 I HA -0.184 3.986 4.170 0.000 0.000 0.248 258 I C 2.731 178.867 176.117 0.032 0.000 1.117 258 I CA 1.396 62.620 61.300 -0.127 0.000 1.404 258 I CB -0.901 37.078 38.000 -0.035 0.000 1.071 258 I HN 0.117 nan 8.210 nan 0.000 0.419 259 A N 0.305 123.130 122.820 0.008 0.000 1.903 259 A HA -0.288 4.032 4.320 0.000 0.000 0.219 259 A C 2.267 179.847 177.584 -0.008 0.000 1.191 259 A CA 2.071 54.095 52.037 -0.022 0.000 0.638 259 A CB -1.067 17.829 19.000 -0.174 0.000 0.823 259 A HN 0.495 nan 8.150 nan 0.000 0.451 260 H N -0.442 118.712 119.070 0.140 0.000 2.387 260 H HA -0.046 4.510 4.556 0.000 0.000 0.299 260 H C 2.570 178.106 175.328 0.347 0.000 1.090 260 H CA 1.345 57.550 56.048 0.261 0.000 1.332 260 H CB -0.728 29.248 29.762 0.357 0.000 1.386 260 H HN 0.557 nan 8.280 nan 0.000 0.516 261 A N 1.243 124.288 122.820 0.375 0.000 1.865 261 A HA -0.173 4.147 4.320 0.000 0.000 0.217 261 A C 2.501 180.242 177.584 0.262 0.000 1.191 261 A CA 1.813 54.052 52.037 0.337 0.000 0.623 261 A CB -0.752 18.424 19.000 0.293 0.000 0.826 261 A HN 0.202 nan 8.150 nan 0.000 0.444 262 I N -1.754 118.950 120.570 0.223 0.000 2.208 262 I HA -0.251 3.919 4.170 0.000 0.000 0.245 262 I C 2.332 178.562 176.117 0.188 0.000 1.097 262 I CA 1.524 62.932 61.300 0.181 0.000 1.363 262 I CB -0.872 37.219 38.000 0.151 0.000 1.051 262 I HN 0.527 nan 8.210 nan 0.000 0.413 263 Y N 1.221 121.578 120.300 0.094 0.000 2.145 263 Y HA -0.308 4.242 4.550 0.000 0.000 0.286 263 Y C 2.713 178.664 175.900 0.084 0.000 1.145 263 Y CA 2.155 60.303 58.100 0.080 0.000 1.148 263 Y CB -0.612 37.909 38.460 0.102 0.000 0.981 263 Y HN 0.266 nan 8.280 nan 0.000 0.507 264 Q N -0.463 119.385 119.800 0.080 0.000 2.291 264 Q HA -0.135 4.205 4.340 0.000 0.000 0.206 264 Q C 1.982 177.943 176.000 -0.065 0.000 0.976 264 Q CA 1.493 57.271 55.803 -0.041 0.000 0.875 264 Q CB -0.101 28.695 28.738 0.097 0.000 0.927 264 Q HN 0.447 nan 8.270 nan 0.000 0.450 265 V N 0.486 120.399 119.914 -0.000 0.000 2.568 265 V HA -0.236 3.884 4.120 0.000 0.000 0.253 265 V C 1.960 178.039 176.094 -0.024 0.000 1.072 265 V CA 2.052 64.353 62.300 0.001 0.000 1.084 265 V CB -0.735 31.123 31.823 0.058 0.000 0.676 265 V HN 0.424 nan 8.190 nan 0.000 0.469 266 T N -0.714 113.788 114.554 -0.085 0.000 3.072 266 T HA -0.129 4.221 4.350 0.000 0.000 0.266 266 T C 1.773 176.406 174.700 -0.112 0.000 1.127 266 T CA 1.039 63.082 62.100 -0.096 0.000 1.107 266 T CB -0.183 68.571 68.868 -0.190 0.000 0.910 266 T HN 0.480 nan 8.240 nan 0.000 0.513 267 E N 2.267 122.381 120.200 -0.144 0.000 2.219 267 E HA -0.120 4.230 4.350 0.000 0.000 0.198 267 E C 1.516 178.056 176.600 -0.100 0.000 0.998 267 E CA 1.200 57.520 56.400 -0.134 0.000 0.818 267 E CB -0.103 29.512 29.700 -0.142 0.000 0.741 267 E HN 0.569 nan 8.360 nan 0.000 0.477 268 S N -0.287 115.361 115.700 -0.087 0.000 2.581 268 S HA 0.108 4.578 4.470 0.000 0.000 0.245 268 S C -0.424 174.215 174.600 0.065 0.000 1.115 268 S CA 0.024 58.165 58.200 -0.098 0.000 1.093 268 S CB -0.560 62.481 63.200 -0.265 0.000 0.853 268 S HN 0.349 nan 8.310 nan 0.000 0.479 269 E N 0.149 120.402 120.200 0.088 0.000 2.162 269 E HA -0.268 4.082 4.350 0.000 0.000 0.209 269 E C -1.148 175.652 176.600 0.333 0.000 1.328 269 E CA 0.582 57.072 56.400 0.151 0.000 0.712 269 E CB -2.158 27.615 29.700 0.120 0.000 1.107 269 E HN 0.529 nan 8.360 nan 0.000 0.347 270 F N 0.544 120.465 119.950 -0.047 0.000 2.540 270 F HA 0.347 4.874 4.527 0.000 0.000 0.317 270 F C 0.271 176.055 175.800 -0.027 0.000 1.104 270 F CA -1.312 56.665 58.000 -0.038 0.000 0.913 270 F CB 2.269 41.239 39.000 -0.050 0.000 1.170 270 F HN -0.060 nan 8.300 nan 0.000 0.450 271 S N 2.754 118.460 115.700 0.011 0.000 2.448 271 S HA 0.555 5.025 4.470 0.000 0.000 0.279 271 S C 0.185 174.826 174.600 0.067 0.000 1.195 271 S CA -0.693 57.519 58.200 0.020 0.000 1.051 271 S CB 0.642 63.821 63.200 -0.035 0.000 0.948 271 S HN 0.773 nan 8.310 nan 0.000 0.493 272 A N 3.124 125.999 122.820 0.093 0.000 2.561 272 A HA 0.235 4.555 4.320 0.000 0.000 0.234 272 A C 1.332 178.992 177.584 0.128 0.000 1.055 272 A CA 0.057 52.170 52.037 0.127 0.000 0.756 272 A CB 0.150 19.230 19.000 0.134 0.000 0.986 272 A HN 0.765 nan 8.150 nan 0.000 0.505 273 S N 1.351 117.163 115.700 0.188 0.000 2.612 273 S HA 0.508 4.978 4.470 0.000 0.000 0.193 273 S C 0.919 175.597 174.600 0.131 0.000 0.898 273 S CA 0.867 59.166 58.200 0.165 0.000 0.872 273 S CB -0.241 63.095 63.200 0.226 0.000 0.843 273 S HN 1.487 nan 8.310 nan 0.000 0.611 274 G N 0.608 109.499 108.800 0.151 0.000 2.818 274 G HA2 0.663 4.623 3.960 0.000 0.000 0.286 274 G HA3 0.663 4.623 3.960 0.000 0.000 0.286 274 G C -1.318 173.558 174.900 -0.039 0.000 1.364 274 G CA -0.776 44.322 45.100 -0.005 0.000 0.938 274 G HN 0.754 nan 8.290 nan 0.000 0.490 275 I N -1.915 118.569 120.570 -0.144 0.000 2.499 275 I HA 0.739 4.909 4.170 0.000 0.000 0.288 275 I C -1.219 174.749 176.117 -0.248 0.000 1.048 275 I CA -1.175 60.044 61.300 -0.135 0.000 1.062 275 I CB 2.222 40.169 38.000 -0.089 0.000 1.238 275 I HN 0.169 nan 8.210 nan 0.000 0.426 276 V N 7.091 126.872 119.914 -0.223 0.000 2.409 276 V HA 0.660 4.780 4.120 0.000 0.000 0.291 276 V C 0.100 176.143 176.094 -0.085 0.000 1.020 276 V CA -0.424 61.748 62.300 -0.214 0.000 0.848 276 V CB 1.428 33.093 31.823 -0.264 0.000 0.990 276 V HN 0.809 nan 8.190 nan 0.000 0.430 277 L N 1.603 122.764 121.223 -0.105 0.000 2.654 277 L HA 0.737 5.077 4.340 0.000 0.000 0.257 277 L C -0.466 176.382 176.870 -0.036 0.000 1.093 277 L CA -0.961 53.872 54.840 -0.012 0.000 0.903 277 L CB 2.038 44.110 42.059 0.022 0.000 1.520 277 L HN 0.448 nan 8.230 nan 0.000 0.402 278 N N 0.656 119.358 118.700 0.004 0.000 2.492 278 N HA 0.184 4.924 4.740 0.000 0.000 0.262 278 N C -2.012 173.521 175.510 0.038 0.000 1.202 278 N CA -1.095 51.960 53.050 0.009 0.000 0.926 278 N CB 1.602 40.093 38.487 0.006 0.000 1.078 278 N HN 0.440 nan 8.380 nan 0.000 0.454 279 P HA -0.149 nan 4.420 nan 0.000 0.215 279 P C 1.310 178.756 177.300 0.243 0.000 1.157 279 P CA 1.424 64.625 63.100 0.168 0.000 0.874 279 P CB 0.156 31.945 31.700 0.149 0.000 0.790 280 R N -0.028 120.557 120.500 0.142 0.000 2.083 280 R HA -0.168 4.172 4.340 0.000 0.000 0.237 280 R C 1.839 178.213 176.300 0.123 0.000 1.137 280 R CA 2.027 58.193 56.100 0.110 0.000 0.951 280 R CB -0.805 29.502 30.300 0.012 0.000 0.851 280 R HN 0.133 nan 8.270 nan 0.000 0.434 281 D N -0.340 120.083 120.400 0.039 0.000 2.133 281 D HA -0.280 4.360 4.640 0.000 0.000 0.195 281 D C 1.584 177.982 176.300 0.164 0.000 0.997 281 D CA 1.311 55.279 54.000 -0.052 0.000 0.840 281 D CB -0.518 40.120 40.800 -0.269 0.000 0.947 281 D HN 0.493 nan 8.370 nan 0.000 0.452 282 W N 1.443 122.722 121.300 -0.036 0.000 2.318 282 W HA -0.288 4.372 4.660 0.000 0.000 0.313 282 W C 2.485 179.083 176.519 0.132 0.000 1.221 282 W CA 1.176 58.490 57.345 -0.052 0.000 1.266 282 W CB -0.176 29.153 29.460 -0.218 0.000 1.150 282 W HN 0.126 nan 8.180 nan 0.000 0.496 283 H N 1.128 120.383 119.070 0.308 0.000 2.252 283 H HA -0.230 4.326 4.556 0.000 0.000 0.292 283 H C 1.836 177.193 175.328 0.048 0.000 1.082 283 H CA 2.462 58.662 56.048 0.254 0.000 1.229 283 H CB -0.852 29.006 29.762 0.160 0.000 1.353 283 H HN 0.162 nan 8.280 nan 0.000 0.488 284 N N 0.734 119.660 118.700 0.377 0.000 2.149 284 N HA -0.135 4.605 4.740 0.000 0.000 0.188 284 N C 2.405 177.971 175.510 0.094 0.000 1.019 284 N CA 1.439 54.623 53.050 0.222 0.000 0.857 284 N CB -0.218 38.335 38.487 0.110 0.000 0.997 284 N HN 0.474 nan 8.380 nan 0.000 0.426 285 I N 1.153 121.795 120.570 0.120 0.000 2.252 285 I HA -0.200 3.970 4.170 0.000 0.000 0.245 285 I C 2.464 178.536 176.117 -0.075 0.000 1.102 285 I CA 0.844 62.235 61.300 0.153 0.000 1.385 285 I CB -0.346 37.914 38.000 0.433 0.000 1.064 285 I HN 0.053 nan 8.210 nan 0.000 0.414 286 A N 1.180 123.808 122.820 -0.321 0.000 1.832 286 A HA -0.056 4.264 4.320 0.000 0.000 0.214 286 A C 1.337 178.737 177.584 -0.306 0.000 1.200 286 A CA 0.890 52.630 52.037 -0.495 0.000 0.610 286 A CB -0.788 17.827 19.000 -0.641 0.000 0.842 286 A HN 0.237 nan 8.150 nan 0.000 0.444 287 L N 1.442 122.534 121.223 -0.219 0.000 2.451 287 L HA 0.276 4.616 4.340 0.000 0.000 0.272 287 L C -0.609 176.222 176.870 -0.066 0.000 1.258 287 L CA 0.854 55.668 54.840 -0.044 0.000 1.132 287 L CB -1.468 40.518 42.059 -0.121 0.000 1.361 287 L HN 0.314 nan 8.230 nan 0.000 0.438 288 L N 3.282 124.436 121.223 -0.116 0.000 2.386 288 L HA 0.560 4.900 4.340 0.000 0.000 0.271 288 L C -0.084 176.653 176.870 -0.222 0.000 0.993 288 L CA -0.625 54.112 54.840 -0.171 0.000 0.819 288 L CB 2.534 44.460 42.059 -0.221 0.000 1.294 288 L HN 0.448 nan 8.230 nan 0.000 0.414 289 K N 1.279 121.557 120.400 -0.204 0.000 2.477 289 K HA 0.436 4.756 4.320 0.000 0.000 0.255 289 K C -1.320 175.208 176.600 -0.120 0.000 0.952 289 K CA -1.004 55.156 56.287 -0.213 0.000 0.826 289 K CB 2.459 34.769 32.500 -0.317 0.000 1.331 289 K HN 0.420 nan 8.250 nan 0.000 0.437 290 D N 0.631 120.977 120.400 -0.090 0.000 2.403 290 D HA -0.069 4.571 4.640 0.000 0.000 0.278 290 D C 0.803 177.071 176.300 -0.054 0.000 1.230 290 D CA -0.135 53.836 54.000 -0.048 0.000 1.062 290 D CB 0.323 41.107 40.800 -0.027 0.000 1.119 290 D HN 0.592 nan 8.370 nan 0.000 0.557 291 N N 0.424 119.104 118.700 -0.034 0.000 2.635 291 N HA -0.134 4.606 4.740 0.000 0.000 0.191 291 N C -0.177 175.307 175.510 -0.043 0.000 1.155 291 N CA 0.893 53.923 53.050 -0.033 0.000 0.927 291 N CB 0.386 38.861 38.487 -0.019 0.000 0.976 291 N HN 0.343 nan 8.380 nan 0.000 0.448 292 E N -1.702 118.465 120.200 -0.054 0.000 2.378 292 E HA 0.367 4.717 4.350 0.000 0.000 0.265 292 E C -0.425 176.115 176.600 -0.100 0.000 0.932 292 E CA -0.929 55.434 56.400 -0.061 0.000 0.795 292 E CB 1.374 31.049 29.700 -0.042 0.000 1.296 292 E HN 0.144 nan 8.360 nan 0.000 0.438 293 G N 1.509 110.245 108.800 -0.106 0.000 2.924 293 G HA2 0.021 3.981 3.960 0.000 0.000 0.273 293 G HA3 0.021 3.981 3.960 0.000 0.000 0.273 293 G C -0.115 174.692 174.900 -0.154 0.000 0.734 293 G CA 0.128 45.127 45.100 -0.168 0.000 2.065 293 G HN 0.153 nan 8.290 nan 0.000 0.580 294 R N 1.624 122.024 120.500 -0.167 0.000 2.396 294 R HA 0.132 4.472 4.340 0.000 0.000 0.292 294 R C -0.959 175.268 176.300 -0.122 0.000 1.240 294 R CA -0.790 55.253 56.100 -0.095 0.000 1.270 294 R CB 0.827 31.096 30.300 -0.051 0.000 1.108 294 R HN 0.402 nan 8.270 nan 0.000 0.573 295 Y N 2.841 123.087 120.300 -0.091 0.000 2.834 295 Y HA -0.162 4.388 4.550 0.000 0.000 0.355 295 Y C 1.567 177.370 175.900 -0.161 0.000 1.287 295 Y CA 0.547 58.562 58.100 -0.141 0.000 1.647 295 Y CB -0.120 38.257 38.460 -0.138 0.000 1.221 295 Y HN 0.377 nan 8.280 nan 0.000 0.519 296 I N 4.071 124.578 120.570 -0.106 0.000 3.520 296 I HA -0.332 3.838 4.170 0.000 0.000 0.204 296 I C 2.073 178.050 176.117 -0.233 0.000 1.391 296 I CA 0.377 61.567 61.300 -0.184 0.000 0.970 296 I CB -0.348 37.453 38.000 -0.332 0.000 1.599 296 I HN 0.751 nan 8.210 nan 0.000 0.908 297 F N 0.982 120.968 119.950 0.061 0.000 2.135 297 F HA -0.155 4.372 4.527 0.000 0.000 0.300 297 F C 1.446 177.233 175.800 -0.023 0.000 1.074 297 F CA 0.767 58.793 58.000 0.043 0.000 1.262 297 F CB -1.768 37.251 39.000 0.032 0.000 1.013 297 F HN 0.352 nan 8.300 nan 0.000 0.489 298 G N -0.272 107.981 108.800 -0.912 0.000 2.525 298 G HA2 0.465 4.425 3.960 0.000 0.000 0.276 298 G HA3 0.465 4.425 3.960 0.000 0.000 0.276 298 G C -0.013 174.731 174.900 -0.261 0.000 1.388 298 G CA -0.047 44.748 45.100 -0.509 0.000 1.050 298 G HN 0.979 nan 8.290 nan 0.000 0.520 299 G N -2.387 106.245 108.800 -0.281 0.000 2.320 299 G HA2 0.429 4.389 3.960 0.000 0.000 0.297 299 G HA3 0.429 4.389 3.960 0.000 0.000 0.297 299 G C -2.150 172.482 174.900 -0.447 0.000 1.344 299 G CA 0.267 45.120 45.100 -0.412 0.000 0.851 299 G HN 0.446 nan 8.290 nan 0.000 0.567 300 P HA -0.117 nan 4.420 nan 0.000 0.215 300 P C 1.389 178.549 177.300 -0.233 0.000 1.157 300 P CA 1.238 64.084 63.100 -0.425 0.000 0.863 300 P CB 0.201 31.626 31.700 -0.458 0.000 0.787 301 Q N 0.630 120.309 119.800 -0.201 0.000 1.993 301 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 301 Q C 2.343 178.318 176.000 -0.041 0.000 0.984 301 Q CA 2.297 58.041 55.803 -0.098 0.000 0.837 301 Q CB -1.338 27.348 28.738 -0.086 0.000 0.902 301 Q HN 0.128 nan 8.270 nan 0.000 0.423 302 A N 0.608 123.390 122.820 -0.062 0.000 1.915 302 A HA -0.262 4.058 4.320 0.000 0.000 0.220 302 A C 2.068 179.653 177.584 0.000 0.000 1.198 302 A CA 1.990 54.019 52.037 -0.014 0.000 0.647 302 A CB -1.366 17.610 19.000 -0.040 0.000 0.825 302 A HN 0.521 nan 8.150 nan 0.000 0.456 303 F N 1.412 121.182 119.950 -0.300 0.000 2.091 303 F HA -0.219 4.308 4.527 0.000 0.000 0.299 303 F C 2.546 178.293 175.800 -0.088 0.000 1.103 303 F CA 2.412 60.167 58.000 -0.408 0.000 1.228 303 F CB -0.826 37.853 39.000 -0.535 0.000 0.984 303 F HN 0.252 nan 8.300 nan 0.000 0.477 304 T N -0.463 114.236 114.554 0.242 0.000 2.788 304 T HA -0.175 4.175 4.350 0.000 0.000 0.268 304 T C 2.074 176.854 174.700 0.133 0.000 1.044 304 T CA 1.648 63.861 62.100 0.190 0.000 1.139 304 T CB -0.587 68.330 68.868 0.081 0.000 0.867 304 T HN 0.411 nan 8.240 nan 0.000 0.454 305 S N 1.418 117.182 115.700 0.106 0.000 2.489 305 S HA -0.016 4.454 4.470 0.000 0.000 0.228 305 S C 0.816 175.486 174.600 0.117 0.000 0.995 305 S CA 0.231 58.487 58.200 0.093 0.000 0.934 305 S CB -0.471 62.775 63.200 0.076 0.000 0.771 305 S HN 0.528 nan 8.310 nan 0.000 0.522 306 N N 1.477 120.296 118.700 0.199 0.000 2.716 306 N HA -0.167 4.573 4.740 0.000 0.000 0.250 306 N C -0.722 174.826 175.510 0.064 0.000 1.033 306 N CA 1.246 54.427 53.050 0.217 0.000 0.727 306 N CB -1.704 36.829 38.487 0.077 0.000 0.950 306 N HN 0.871 nan 8.380 nan 0.000 0.541 307 I N -3.611 117.036 120.570 0.130 0.000 2.560 307 I HA 0.400 4.570 4.170 0.000 0.000 0.283 307 I C -0.291 175.868 176.117 0.071 0.000 1.115 307 I CA -1.038 60.287 61.300 0.042 0.000 1.066 307 I CB 1.301 39.326 38.000 0.042 0.000 1.221 307 I HN -0.018 nan 8.210 nan 0.000 0.450 308 M N 3.543 123.137 119.600 -0.011 0.000 2.578 308 M HA 0.609 5.089 4.480 0.000 0.000 0.321 308 M C -0.458 175.839 176.300 -0.006 0.000 1.182 308 M CA -0.214 55.019 55.300 -0.113 0.000 0.965 308 M CB 1.419 33.828 32.600 -0.318 0.000 1.694 308 M HN 0.819 nan 8.290 nan 0.000 0.461 309 W N 1.026 122.299 121.300 -0.044 0.000 4.650 309 W HA -0.220 4.440 4.660 0.000 0.000 0.335 309 W C 1.044 177.549 176.519 -0.023 0.000 1.222 309 W CA 0.238 57.546 57.345 -0.061 0.000 0.807 309 W CB -1.867 27.538 29.460 -0.091 0.000 2.290 309 W HN 1.344 nan 8.180 nan 0.000 1.514 310 G N 0.247 109.180 108.800 0.221 0.000 2.176 310 G HA2 -0.260 3.700 3.960 0.000 0.000 0.252 310 G HA3 -0.260 3.700 3.960 0.000 0.000 0.252 310 G C -0.361 174.597 174.900 0.096 0.000 1.024 310 G CA 0.199 45.378 45.100 0.131 0.000 0.755 310 G HN 0.356 nan 8.290 nan 0.000 0.507 311 L N -0.334 120.941 121.223 0.086 0.000 2.385 311 L HA 0.450 4.790 4.340 0.000 0.000 0.273 311 L C -2.211 174.648 176.870 -0.019 0.000 0.990 311 L CA -2.503 52.364 54.840 0.045 0.000 0.821 311 L CB 2.364 44.467 42.059 0.072 0.000 1.279 311 L HN -0.171 nan 8.230 nan 0.000 0.412 312 P HA 0.036 nan 4.420 nan 0.000 0.266 312 P C -1.049 176.155 177.300 -0.160 0.000 1.193 312 P CA -0.029 63.025 63.100 -0.077 0.000 0.770 312 P CB 0.710 32.373 31.700 -0.062 0.000 0.836 313 V N 3.510 123.297 119.914 -0.211 0.000 2.638 313 V HA 0.274 4.394 4.120 0.000 0.000 0.306 313 V C -0.151 175.764 176.094 -0.298 0.000 1.052 313 V CA -0.568 61.515 62.300 -0.361 0.000 0.885 313 V CB 2.393 33.834 31.823 -0.637 0.000 0.999 313 V HN 0.149 nan 8.190 nan 0.000 0.424 314 V N 6.091 125.825 119.914 -0.301 0.000 2.250 314 V HA 0.297 4.417 4.120 0.000 0.000 0.268 314 V C -2.421 173.548 176.094 -0.209 0.000 1.043 314 V CA -1.559 60.611 62.300 -0.217 0.000 0.814 314 V CB 1.323 33.027 31.823 -0.198 0.000 1.072 314 V HN 0.746 nan 8.190 nan 0.000 0.451 315 P HA 0.132 nan 4.420 nan 0.000 0.235 315 P C 0.259 177.530 177.300 -0.048 0.000 1.765 315 P CA 0.423 63.450 63.100 -0.120 0.000 1.034 315 P CB -0.275 31.400 31.700 -0.040 0.000 1.984 316 T N 1.166 115.677 114.554 -0.071 0.000 2.889 316 T HA 0.121 4.471 4.350 0.000 0.000 0.291 316 T C 1.354 176.033 174.700 -0.035 0.000 0.995 316 T CA -0.400 61.666 62.100 -0.057 0.000 1.092 316 T CB 1.394 70.215 68.868 -0.078 0.000 0.954 316 T HN 0.191 nan 8.240 nan 0.000 0.506 317 K N 1.745 122.128 120.400 -0.028 0.000 2.365 317 K HA 0.023 4.344 4.320 0.000 0.000 0.199 317 K C 2.241 178.829 176.600 -0.019 0.000 1.045 317 K CA 0.502 56.781 56.287 -0.013 0.000 0.962 317 K CB -0.243 32.250 32.500 -0.011 0.000 0.759 317 K HN 0.689 nan 8.250 nan 0.000 0.469 318 A N 0.987 123.787 122.820 -0.034 0.000 2.042 318 A HA -0.156 4.164 4.320 0.000 0.000 0.222 318 A C 0.811 178.387 177.584 -0.013 0.000 1.167 318 A CA 1.231 53.250 52.037 -0.030 0.000 0.649 318 A CB -0.140 18.836 19.000 -0.040 0.000 0.809 318 A HN 0.305 nan 8.150 nan 0.000 0.457 319 Q N -0.333 119.462 119.800 -0.009 0.000 2.256 319 Q HA 0.584 4.924 4.340 0.000 0.000 0.254 319 Q C -0.050 175.960 176.000 0.018 0.000 0.916 319 Q CA 0.207 56.016 55.803 0.010 0.000 0.932 319 Q CB 1.376 30.123 28.738 0.015 0.000 1.207 319 Q HN 0.394 nan 8.270 nan 0.000 0.426 320 A N 1.818 124.654 122.820 0.028 0.000 2.271 320 A HA 0.672 4.992 4.320 0.000 0.000 0.288 320 A C -0.068 177.538 177.584 0.035 0.000 1.094 320 A CA -0.148 51.905 52.037 0.028 0.000 0.828 320 A CB 0.426 19.444 19.000 0.030 0.000 1.091 320 A HN 0.797 nan 8.150 nan 0.000 0.493 321 A N -0.349 122.482 122.820 0.018 0.000 2.561 321 A HA 0.443 4.763 4.320 0.000 0.000 0.234 321 A C 1.666 179.273 177.584 0.038 0.000 1.055 321 A CA 0.968 53.003 52.037 -0.003 0.000 0.756 321 A CB -0.908 18.083 19.000 -0.015 0.000 0.986 321 A HN 2.756 nan 8.150 nan 0.000 0.505 322 G N 1.608 110.413 108.800 0.009 0.000 2.212 322 G HA2 -0.230 3.730 3.960 0.000 0.000 0.266 322 G HA3 -0.230 3.730 3.960 0.000 0.000 0.266 322 G C 0.439 175.573 174.900 0.389 0.000 0.978 322 G CA 0.834 46.048 45.100 0.190 0.000 0.632 322 G HN 1.350 nan 8.290 nan 0.000 0.537 323 T N 1.747 116.466 114.554 0.275 0.000 2.749 323 T HA 0.629 4.979 4.350 0.000 0.000 0.287 323 T C -0.344 174.578 174.700 0.370 0.000 0.970 323 T CA 0.251 62.522 62.100 0.286 0.000 0.980 323 T CB 0.910 69.853 68.868 0.126 0.000 0.924 323 T HN 0.898 nan 8.240 nan 0.000 0.456 324 F N -0.223 119.800 119.950 0.121 0.000 2.650 324 F HA 0.893 5.420 4.527 0.000 0.000 0.320 324 F C -0.676 175.171 175.800 0.078 0.000 1.091 324 F CA -1.330 56.730 58.000 0.100 0.000 0.962 324 F CB 1.149 40.256 39.000 0.178 0.000 1.363 324 F HN 0.300 nan 8.300 nan 0.000 0.482 325 T N 1.599 116.201 114.554 0.080 0.000 3.071 325 T HA 0.651 5.001 4.350 0.000 0.000 0.311 325 T C -1.397 173.443 174.700 0.233 0.000 1.042 325 T CA -0.590 61.540 62.100 0.049 0.000 1.028 325 T CB 1.637 70.580 68.868 0.125 0.000 1.068 325 T HN 0.656 nan 8.240 nan 0.000 0.451 326 V N 1.482 121.547 119.914 0.251 0.000 2.914 326 V HA 1.048 5.168 4.120 0.000 0.000 0.314 326 V C 0.418 176.687 176.094 0.291 0.000 1.084 326 V CA -0.369 62.133 62.300 0.336 0.000 0.963 326 V CB 1.948 33.928 31.823 0.261 0.000 1.025 326 V HN 1.313 nan 8.190 nan 0.000 0.432 327 G N 1.393 110.420 108.800 0.378 0.000 2.337 327 G HA2 0.459 4.419 3.960 0.000 0.000 0.298 327 G HA3 0.459 4.419 3.960 0.000 0.000 0.298 327 G C -0.265 174.719 174.900 0.140 0.000 1.335 327 G CA -0.161 44.945 45.100 0.011 0.000 0.875 327 G HN 1.164 nan 8.290 nan 0.000 0.579 328 G N -0.329 108.480 108.800 0.014 0.000 3.860 328 G HA2 0.471 4.431 3.960 0.000 0.000 0.269 328 G HA3 0.471 4.431 3.960 0.000 0.000 0.269 328 G C 0.627 175.610 174.900 0.139 0.000 1.112 328 G CA -0.278 44.916 45.100 0.156 0.000 1.674 328 G HN 0.438 nan 8.290 nan 0.000 0.628 329 F N 1.006 121.005 119.950 0.082 0.000 2.529 329 F HA -0.124 4.403 4.527 0.000 0.000 0.297 329 F C 2.378 178.214 175.800 0.061 0.000 1.114 329 F CA 0.650 58.695 58.000 0.075 0.000 1.467 329 F CB -0.022 39.007 39.000 0.048 0.000 1.096 329 F HN 0.469 nan 8.300 nan 0.000 0.586 330 D N 1.030 121.567 120.400 0.228 0.000 2.117 330 D HA -0.224 4.416 4.640 0.000 0.000 0.198 330 D C 1.683 178.030 176.300 0.077 0.000 0.982 330 D CA 1.976 56.047 54.000 0.118 0.000 0.828 330 D CB -0.504 40.339 40.800 0.072 0.000 0.967 330 D HN 0.507 nan 8.370 nan 0.000 0.464 331 M N -3.024 116.636 119.600 0.099 0.000 2.231 331 M HA 0.570 5.050 4.480 0.000 0.000 0.347 331 M C 1.796 178.208 176.300 0.187 0.000 0.901 331 M CA -0.013 55.336 55.300 0.082 0.000 1.064 331 M CB 1.075 33.681 32.600 0.011 0.000 1.861 331 M HN -0.078 nan 8.290 nan 0.000 0.638 332 A N 1.880 124.826 122.820 0.209 0.000 2.070 332 A HA 0.139 4.459 4.320 0.000 0.000 0.220 332 A C 0.978 178.685 177.584 0.204 0.000 1.159 332 A CA 1.375 53.496 52.037 0.141 0.000 0.656 332 A CB -0.390 18.573 19.000 -0.062 0.000 0.800 332 A HN 0.788 nan 8.150 nan 0.000 0.453 333 S N -1.816 114.026 115.700 0.237 0.000 2.678 333 S HA 0.453 4.923 4.470 0.000 0.000 0.290 333 S C -1.134 173.600 174.600 0.223 0.000 1.047 333 S CA -0.551 57.863 58.200 0.356 0.000 0.851 333 S CB 0.354 63.697 63.200 0.239 0.000 1.058 333 S HN 0.796 nan 8.310 nan 0.000 0.451 334 Q N 0.869 120.831 119.800 0.271 0.000 2.387 334 Q HA 0.844 5.184 4.340 0.000 0.000 0.273 334 Q C -1.379 174.607 176.000 -0.023 0.000 1.089 334 Q CA -1.213 54.611 55.803 0.035 0.000 0.824 334 Q CB 2.048 30.715 28.738 -0.117 0.000 1.367 334 Q HN 0.564 nan 8.270 nan 0.000 0.443 335 V N 2.475 122.329 119.914 -0.099 0.000 2.472 335 V HA 0.460 4.580 4.120 0.000 0.000 0.290 335 V C -0.801 175.226 176.094 -0.111 0.000 1.037 335 V CA -0.545 61.752 62.300 -0.004 0.000 0.908 335 V CB 0.689 32.518 31.823 0.009 0.000 0.985 335 V HN 0.629 nan 8.190 nan 0.000 0.454 336 F N 1.612 121.556 119.950 -0.010 0.000 2.432 336 F HA 0.593 5.120 4.527 0.000 0.000 0.329 336 F C 0.237 176.040 175.800 0.004 0.000 1.076 336 F CA -0.969 57.034 58.000 0.005 0.000 1.018 336 F CB 1.148 40.155 39.000 0.011 0.000 1.201 336 F HN 0.365 nan 8.300 nan 0.000 0.489 337 D N 0.397 120.901 120.400 0.174 0.000 2.375 337 D HA 0.356 4.996 4.640 0.000 0.000 0.247 337 D C 0.621 176.982 176.300 0.102 0.000 1.061 337 D CA -0.417 53.645 54.000 0.103 0.000 0.834 337 D CB 2.180 43.013 40.800 0.055 0.000 1.247 337 D HN 0.359 nan 8.370 nan 0.000 0.489 338 R N 2.141 122.687 120.500 0.076 0.000 2.167 338 R HA 0.371 4.711 4.340 0.000 0.000 0.201 338 R C -0.205 176.121 176.300 0.044 0.000 1.024 338 R CA 0.721 56.856 56.100 0.059 0.000 1.053 338 R CB 0.384 30.712 30.300 0.047 0.000 0.987 338 R HN 0.490 nan 8.270 nan 0.000 0.493 339 M N 1.217 120.840 119.600 0.039 0.000 2.255 339 M HA 0.262 4.742 4.480 0.000 0.000 0.275 339 M C -1.565 174.752 176.300 0.028 0.000 1.050 339 M CA -0.745 54.574 55.300 0.031 0.000 0.978 339 M CB 1.872 34.488 32.600 0.027 0.000 1.761 339 M HN 0.021 nan 8.290 nan 0.000 0.479 340 D N 2.411 122.826 120.400 0.026 0.000 2.370 340 D HA 0.097 4.737 4.640 0.000 0.000 0.235 340 D C 0.014 176.327 176.300 0.023 0.000 1.228 340 D CA 0.523 54.537 54.000 0.023 0.000 0.884 340 D CB 0.763 41.575 40.800 0.021 0.000 1.201 340 D HN 0.734 nan 8.370 nan 0.000 0.456 341 A N 1.450 124.283 122.820 0.022 0.000 2.476 341 A HA 0.320 4.640 4.320 0.000 0.000 0.275 341 A C 0.835 178.432 177.584 0.022 0.000 1.133 341 A CA -0.198 51.852 52.037 0.023 0.000 0.797 341 A CB -0.299 18.714 19.000 0.023 0.000 1.081 341 A HN 0.505 nan 8.150 nan 0.000 0.510 342 T N -0.407 114.161 114.554 0.023 0.000 2.884 342 T HA 0.689 5.039 4.350 0.000 0.000 0.277 342 T C -0.180 174.532 174.700 0.021 0.000 0.976 342 T CA -0.690 61.422 62.100 0.020 0.000 0.956 342 T CB 1.186 70.066 68.868 0.020 0.000 1.113 342 T HN 0.636 nan 8.240 nan 0.000 0.554 343 V N 0.958 120.882 119.914 0.016 0.000 2.686 343 V HA 0.590 4.710 4.120 0.000 0.000 0.306 343 V C -0.714 175.387 176.094 0.011 0.000 1.065 343 V CA -0.793 61.515 62.300 0.013 0.000 0.894 343 V CB 1.670 33.497 31.823 0.006 0.000 1.004 343 V HN 1.027 nan 8.190 nan 0.000 0.424 344 E N 2.712 122.919 120.200 0.013 0.000 2.331 344 E HA 0.806 5.156 4.350 0.000 0.000 0.275 344 E C -1.771 174.830 176.600 0.002 0.000 0.895 344 E CA -0.689 55.716 56.400 0.008 0.000 0.753 344 E CB 3.100 32.808 29.700 0.012 0.000 1.216 344 E HN 0.411 nan 8.360 nan 0.000 0.434 345 V N 1.113 121.022 119.914 -0.008 0.000 2.888 345 V HA 0.661 4.781 4.120 0.000 0.000 0.309 345 V C -0.652 175.427 176.094 -0.025 0.000 1.114 345 V CA -0.627 61.663 62.300 -0.015 0.000 0.940 345 V CB 2.099 33.913 31.823 -0.015 0.000 1.021 345 V HN 0.671 nan 8.190 nan 0.000 0.426 346 S N 2.116 117.794 115.700 -0.036 0.000 2.656 346 S HA 0.636 5.106 4.470 0.000 0.000 0.273 346 S C 0.090 174.654 174.600 -0.059 0.000 1.168 346 S CA -0.581 57.588 58.200 -0.051 0.000 0.817 346 S CB 2.349 65.515 63.200 -0.056 0.000 1.146 346 S HN 0.701 nan 8.310 nan 0.000 0.475 347 R N 0.452 120.903 120.500 -0.081 0.000 2.140 347 R HA 0.256 4.596 4.340 0.000 0.000 0.200 347 R C 1.108 177.346 176.300 -0.103 0.000 1.069 347 R CA 0.342 56.390 56.100 -0.087 0.000 1.088 347 R CB -0.326 29.901 30.300 -0.122 0.000 1.012 347 R HN 0.616 nan 8.270 nan 0.000 0.500 348 E N 1.587 121.699 120.200 -0.147 0.000 2.501 348 E HA -0.158 4.192 4.350 0.000 0.000 0.203 348 E C -0.398 176.159 176.600 -0.071 0.000 1.072 348 E CA 0.562 56.883 56.400 -0.131 0.000 0.885 348 E CB -0.214 29.402 29.700 -0.140 0.000 0.813 348 E HN 0.167 nan 8.360 nan 0.000 0.556 349 D N 1.062 121.419 120.400 -0.072 0.000 2.349 349 D HA -0.053 4.587 4.640 0.000 0.000 0.266 349 D C 0.485 176.744 176.300 -0.068 0.000 1.293 349 D CA 0.165 54.117 54.000 -0.080 0.000 0.926 349 D CB 0.178 40.913 40.800 -0.108 0.000 1.090 349 D HN 0.163 nan 8.370 nan 0.000 0.502 350 R N 2.595 123.061 120.500 -0.058 0.000 3.630 350 R HA -0.329 4.011 4.340 0.000 0.000 0.547 350 R C 0.359 176.654 176.300 -0.008 0.000 0.241 350 R CA 1.586 57.660 56.100 -0.042 0.000 1.698 350 R CB -1.614 28.640 30.300 -0.077 0.000 0.916 350 R HN 0.505 nan 8.270 nan 0.000 0.601 351 D N 0.990 121.381 120.400 -0.015 0.000 2.358 351 D HA -0.005 4.635 4.640 0.000 0.000 0.241 351 D C 0.559 176.877 176.300 0.030 0.000 1.094 351 D CA 0.813 54.819 54.000 0.011 0.000 0.907 351 D CB -0.453 40.342 40.800 -0.007 0.000 0.893 351 D HN 0.438 nan 8.370 nan 0.000 0.528 352 N N 0.492 119.210 118.700 0.031 0.000 2.084 352 N HA -0.104 4.636 4.740 0.000 0.000 0.190 352 N C 1.368 176.960 175.510 0.137 0.000 1.030 352 N CA 0.692 53.771 53.050 0.047 0.000 0.849 352 N CB -0.602 37.891 38.487 0.010 0.000 1.012 352 N HN 0.304 nan 8.380 nan 0.000 0.423 353 F N 1.419 121.352 119.950 -0.029 0.000 2.024 353 F HA -0.363 4.164 4.527 0.000 0.000 0.296 353 F C 1.881 177.671 175.800 -0.017 0.000 1.137 353 F CA 1.235 59.223 58.000 -0.021 0.000 1.200 353 F CB -0.253 38.735 39.000 -0.020 0.000 0.954 353 F HN -0.137 nan 8.300 nan 0.000 0.497 354 V N 0.345 120.282 119.914 0.040 0.000 2.221 354 V HA -0.338 3.782 4.120 0.000 0.000 0.244 354 V C 0.854 176.931 176.094 -0.027 0.000 1.043 354 V CA 2.034 64.276 62.300 -0.096 0.000 0.996 354 V CB -0.773 31.007 31.823 -0.072 0.000 0.636 354 V HN 0.204 nan 8.190 nan 0.000 0.454 355 K N 2.455 122.856 120.400 0.002 0.000 2.034 355 K HA 0.031 4.351 4.320 0.000 0.000 0.225 355 K C 0.154 176.774 176.600 0.034 0.000 1.190 355 K CA -0.172 56.120 56.287 0.009 0.000 1.152 355 K CB -0.897 31.606 32.500 0.006 0.000 1.300 355 K HN 0.356 nan 8.250 nan 0.000 0.268 356 N N 4.361 123.084 118.700 0.039 0.000 2.142 356 N HA -0.142 4.598 4.740 0.000 0.000 0.282 356 N C -0.400 175.142 175.510 0.054 0.000 1.342 356 N CA 1.004 54.095 53.050 0.068 0.000 0.831 356 N CB 0.091 38.612 38.487 0.056 0.000 1.083 356 N HN 0.577 nan 8.380 nan 0.000 0.492 357 M N 0.047 119.683 119.600 0.059 0.000 3.306 357 M HA 0.243 4.723 4.480 0.000 0.000 0.270 357 M C -1.894 174.422 176.300 0.027 0.000 0.870 357 M CA -0.914 54.410 55.300 0.040 0.000 0.838 357 M CB 0.429 33.048 32.600 0.031 0.000 1.575 357 M HN 0.062 nan 8.290 nan 0.000 0.573 358 L N -0.329 120.904 121.223 0.017 0.000 2.558 358 L HA 0.995 5.335 4.340 0.000 0.000 0.260 358 L C -0.204 176.653 176.870 -0.022 0.000 1.130 358 L CA -0.395 54.444 54.840 -0.003 0.000 1.049 358 L CB 1.745 43.806 42.059 0.003 0.000 1.758 358 L HN 0.866 nan 8.230 nan 0.000 0.555 359 T N 1.060 115.595 114.554 -0.032 0.000 3.578 359 T HA 0.515 4.865 4.350 0.000 0.000 0.329 359 T C -0.888 173.798 174.700 -0.022 0.000 0.913 359 T CA -0.424 61.648 62.100 -0.046 0.000 1.029 359 T CB 0.584 69.389 68.868 -0.105 0.000 1.045 359 T HN 0.355 nan 8.240 nan 0.000 0.460 360 I N 2.171 122.736 120.570 -0.008 0.000 2.834 360 I HA 0.940 5.110 4.170 0.000 0.000 0.305 360 I C -0.532 175.609 176.117 0.039 0.000 1.008 360 I CA -0.858 60.433 61.300 -0.015 0.000 1.273 360 I CB 0.532 38.483 38.000 -0.082 0.000 1.432 360 I HN 0.466 nan 8.210 nan 0.000 0.557 361 L N 2.915 124.156 121.223 0.031 0.000 2.568 361 L HA 0.714 5.054 4.340 0.000 0.000 0.257 361 L C -1.703 175.193 176.870 0.044 0.000 1.024 361 L CA -0.118 54.766 54.840 0.073 0.000 0.854 361 L CB 2.248 44.361 42.059 0.090 0.000 1.460 361 L HN 0.911 nan 8.230 nan 0.000 0.409 362 C N 1.892 121.226 119.300 0.057 0.000 3.233 362 C HA 0.417 4.877 4.460 0.000 0.000 0.299 362 C C -0.553 174.463 174.990 0.043 0.000 1.060 362 C CA -0.968 58.076 59.018 0.043 0.000 1.382 362 C CB 0.257 28.024 27.740 0.045 0.000 1.828 362 C HN 0.762 nan 8.230 nan 0.000 0.530 363 E N 1.893 122.117 120.200 0.040 0.000 2.360 363 E HA 0.359 4.709 4.350 0.000 0.000 0.269 363 E C -0.062 176.556 176.600 0.029 0.000 1.022 363 E CA 0.367 56.789 56.400 0.037 0.000 0.887 363 E CB 1.184 30.906 29.700 0.036 0.000 0.990 363 E HN 0.733 nan 8.360 nan 0.000 0.426 364 E N 2.937 123.153 120.200 0.027 0.000 2.321 364 E HA 0.264 4.614 4.350 0.000 0.000 0.278 364 E C -1.274 175.341 176.600 0.025 0.000 0.902 364 E CA -0.751 55.664 56.400 0.024 0.000 0.758 364 E CB 1.289 31.000 29.700 0.019 0.000 1.213 364 E HN 0.351 nan 8.360 nan 0.000 0.426 365 R N 3.266 123.783 120.500 0.028 0.000 2.437 365 R HA 0.495 4.835 4.340 0.000 0.000 0.310 365 R C -0.592 175.731 176.300 0.039 0.000 0.955 365 R CA -0.681 55.437 56.100 0.031 0.000 0.851 365 R CB 0.992 31.310 30.300 0.030 0.000 1.161 365 R HN 0.423 nan 8.270 nan 0.000 0.446 366 L N -0.673 120.574 121.223 0.040 0.000 2.301 366 L HA 1.032 5.372 4.340 0.000 0.000 0.249 366 L C -1.190 175.715 176.870 0.059 0.000 1.069 366 L CA -1.097 53.776 54.840 0.055 0.000 0.865 366 L CB 1.928 44.013 42.059 0.043 0.000 1.467 366 L HN 0.590 nan 8.230 nan 0.000 0.419 367 A N 1.383 124.255 122.820 0.088 0.000 2.509 367 A HA 0.645 4.965 4.320 0.000 0.000 0.282 367 A C -1.694 175.949 177.584 0.098 0.000 1.054 367 A CA -0.256 51.825 52.037 0.073 0.000 0.820 367 A CB 0.864 19.892 19.000 0.047 0.000 1.333 367 A HN 0.930 nan 8.150 nan 0.000 0.409 368 L N 2.704 123.937 121.223 0.017 0.000 2.312 368 L HA 0.852 5.192 4.340 0.000 0.000 0.281 368 L C 0.297 177.023 176.870 -0.241 0.000 1.070 368 L CA 0.257 55.054 54.840 -0.071 0.000 0.805 368 L CB 1.152 43.168 42.059 -0.071 0.000 1.174 368 L HN 1.017 nan 8.230 nan 0.000 0.434 369 A N 3.942 126.539 122.820 -0.372 0.000 2.313 369 A HA 0.826 5.146 4.320 0.000 0.000 0.323 369 A C -1.204 175.772 177.584 -1.013 0.000 1.133 369 A CA -0.484 51.161 52.037 -0.652 0.000 0.847 369 A CB 0.880 19.529 19.000 -0.586 0.000 1.308 369 A HN 0.822 nan 8.150 nan 0.000 0.475 370 H N 0.331 119.034 119.070 -0.612 0.000 3.224 370 H HA 0.264 4.820 4.556 0.000 0.000 0.331 370 H C -1.103 173.960 175.328 -0.442 0.000 1.002 370 H CA -0.196 55.643 56.048 -0.348 0.000 1.473 370 H CB 0.745 30.428 29.762 -0.132 0.000 1.830 370 H HN 0.707 nan 8.280 nan 0.000 0.485 371 Y N 1.197 121.470 120.300 -0.044 0.000 2.436 371 Y HA 0.162 4.712 4.550 0.000 0.000 0.288 371 Y C 1.465 177.344 175.900 -0.035 0.000 1.112 371 Y CA 0.246 58.336 58.100 -0.017 0.000 1.220 371 Y CB 0.974 39.425 38.460 -0.015 0.000 1.073 371 Y HN 0.150 nan 8.280 nan 0.000 0.552 372 R N 0.603 121.132 120.500 0.049 0.000 2.855 372 R HA 0.253 4.593 4.340 0.000 0.000 0.261 372 R C -2.730 173.465 176.300 -0.176 0.000 1.826 372 R CA -1.500 54.522 56.100 -0.129 0.000 1.435 372 R CB 0.780 30.878 30.300 -0.337 0.000 1.383 372 R HN -0.085 nan 8.270 nan 0.000 0.583 373 P HA -0.136 nan 4.420 nan 0.000 0.218 373 P C 0.758 177.928 177.300 -0.217 0.000 1.146 373 P CA 1.398 64.383 63.100 -0.192 0.000 0.813 373 P CB 0.363 31.966 31.700 -0.163 0.000 0.778 374 T N -0.981 113.440 114.554 -0.221 0.000 2.929 374 T HA -0.113 4.237 4.350 0.000 0.000 0.271 374 T C 1.703 176.259 174.700 -0.241 0.000 1.085 374 T CA 1.368 63.333 62.100 -0.226 0.000 1.125 374 T CB -0.641 68.086 68.868 -0.236 0.000 0.874 374 T HN 0.116 nan 8.240 nan 0.000 0.494 375 A N 0.443 123.085 122.820 -0.297 0.000 2.235 375 A HA 0.329 4.649 4.320 0.000 0.000 0.208 375 A C 0.787 178.194 177.584 -0.296 0.000 1.172 375 A CA 0.277 52.140 52.037 -0.290 0.000 0.786 375 A CB -0.288 18.499 19.000 -0.355 0.000 0.804 375 A HN 0.518 nan 8.150 nan 0.000 0.479 376 I N 0.380 120.772 120.570 -0.297 0.000 2.465 376 I HA 0.428 4.598 4.170 0.000 0.000 0.291 376 I C -0.933 175.075 176.117 -0.182 0.000 1.014 376 I CA -0.534 60.573 61.300 -0.322 0.000 1.093 376 I CB 1.952 39.726 38.000 -0.375 0.000 1.267 376 I HN -0.006 nan 8.210 nan 0.000 0.431 377 I N 5.803 126.306 120.570 -0.111 0.000 2.474 377 I HA 0.362 4.532 4.170 0.000 0.000 0.294 377 I C 0.430 176.445 176.117 -0.171 0.000 1.005 377 I CA -0.462 60.785 61.300 -0.087 0.000 1.113 377 I CB 2.435 40.441 38.000 0.009 0.000 1.289 377 I HN 0.662 nan 8.210 nan 0.000 0.436 378 K N 3.755 124.014 120.400 -0.235 0.000 2.629 378 K HA 0.476 4.796 4.320 0.000 0.000 0.239 378 K C 0.726 176.872 176.600 -0.758 0.000 1.102 378 K CA 0.666 56.724 56.287 -0.382 0.000 1.019 378 K CB 0.057 32.434 32.500 -0.206 0.000 1.481 378 K HN 0.853 nan 8.250 nan 0.000 0.455 379 G N 0.160 108.743 108.800 -0.361 0.000 2.915 379 G HA2 -0.229 3.731 3.960 0.000 0.000 0.337 379 G HA3 -0.229 3.731 3.960 0.000 0.000 0.337 379 G C -0.471 174.375 174.900 -0.090 0.000 1.477 379 G CA 0.087 45.075 45.100 -0.186 0.000 0.916 379 G HN 0.525 nan 8.290 nan 0.000 0.550 380 T N -0.734 114.044 114.554 0.374 0.000 2.956 380 T HA 0.567 4.917 4.350 0.000 0.000 0.312 380 T C -0.601 174.350 174.700 0.418 0.000 1.151 380 T CA -0.484 61.915 62.100 0.499 0.000 1.024 380 T CB 0.722 69.746 68.868 0.260 0.000 1.140 380 T HN 0.830 nan 8.240 nan 0.000 0.473 381 F N 3.354 123.432 119.950 0.213 0.000 2.502 381 F HA 0.444 4.971 4.527 0.000 0.000 0.371 381 F C 1.173 177.016 175.800 0.072 0.000 1.083 381 F CA 0.588 58.603 58.000 0.027 0.000 1.174 381 F CB 0.771 39.753 39.000 -0.030 0.000 1.096 381 F HN 0.394 nan 8.300 nan 0.000 0.545 382 S N 2.215 118.032 115.700 0.195 0.000 2.648 382 S HA 0.830 5.300 4.470 0.000 0.000 0.305 382 S C -0.563 174.120 174.600 0.138 0.000 1.094 382 S CA -0.495 57.799 58.200 0.157 0.000 0.983 382 S CB 1.950 65.222 63.200 0.120 0.000 1.101 382 S HN 0.714 nan 8.310 nan 0.000 0.514 383 S N 0.000 115.767 115.700 0.111 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.256 58.200 0.093 0.000 1.107 383 S CB 0.000 63.269 63.200 0.115 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517