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 2vcw_1_B DATA FIRST_RESID 2 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSC DATA SEQUENCE FPWAEKKQDV KEQMFNELLT YNAPHLMQDL DTYLGGREWL IGNSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAVANWI KRRPQTKL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.083 177.300 -0.362 0.000 1.155 2 P CA 0.000 62.935 63.100 -0.275 0.000 0.800 2 P CB 0.000 31.442 31.700 -0.430 0.000 0.726 3 N N 0.025 118.537 118.700 -0.313 0.000 2.472 3 N HA 0.424 5.178 4.740 0.023 0.000 0.277 3 N C -1.461 173.870 175.510 -0.299 0.000 1.081 3 N CA 0.103 53.025 53.050 -0.214 0.000 0.973 3 N CB 0.202 38.625 38.487 -0.107 0.000 1.105 3 N HN 0.259 nan 8.380 nan 0.000 0.470 4 Y N 1.259 121.552 120.300 -0.012 0.000 2.376 4 Y HA 0.368 4.932 4.550 0.024 0.000 0.340 4 Y C 0.133 176.059 175.900 0.045 0.000 0.965 4 Y CA -0.765 57.341 58.100 0.011 0.000 1.078 4 Y CB 1.733 40.128 38.460 -0.110 0.000 1.193 4 Y HN 0.334 nan 8.280 nan 0.000 0.452 5 K N 4.306 124.860 120.400 0.256 0.000 2.535 5 K HA 0.484 4.818 4.320 0.023 0.000 0.253 5 K C -1.938 174.820 176.600 0.264 0.000 0.953 5 K CA -0.818 55.598 56.287 0.214 0.000 0.863 5 K CB 1.006 33.573 32.500 0.111 0.000 1.111 5 K HN 0.648 nan 8.250 nan 0.000 0.431 6 L N 3.554 124.979 121.223 0.337 0.000 2.276 6 L HA 0.430 4.784 4.340 0.023 0.000 0.286 6 L C -0.984 176.064 176.870 0.296 0.000 1.061 6 L CA 0.549 55.574 54.840 0.308 0.000 0.807 6 L CB 1.645 43.918 42.059 0.356 0.000 1.177 6 L HN 0.587 nan 8.230 nan 0.000 0.429 7 T N 5.283 119.983 114.554 0.244 0.000 2.792 7 T HA 0.578 4.942 4.350 0.023 0.000 0.280 7 T C -1.502 173.307 174.700 0.181 0.000 0.990 7 T CA -0.166 62.077 62.100 0.238 0.000 0.960 7 T CB 0.880 69.907 68.868 0.266 0.000 0.939 7 T HN 0.546 nan 8.240 nan 0.000 0.439 8 Y N 1.897 122.130 120.300 -0.111 0.000 2.788 8 Y HA 0.563 5.126 4.550 0.022 0.000 0.335 8 Y C -1.595 174.119 175.900 -0.311 0.000 1.287 8 Y CA -2.061 55.880 58.100 -0.264 0.000 1.068 8 Y CB 0.651 39.053 38.460 -0.095 0.000 1.340 8 Y HN 0.549 nan 8.280 nan 0.000 0.449 9 F N 1.437 120.878 119.950 -0.848 0.000 2.426 9 F HA 0.176 4.723 4.527 0.032 0.000 0.309 9 F C 0.981 176.619 175.800 -0.270 0.000 1.246 9 F CA -0.008 57.644 58.000 -0.581 0.000 1.229 9 F CB 0.160 38.715 39.000 -0.741 0.000 1.255 9 F HN 0.445 nan 8.300 nan 0.000 0.558 10 N N 2.325 121.060 118.700 0.058 0.000 2.895 10 N HA 0.261 5.015 4.740 0.023 0.000 0.277 10 N C -1.312 174.232 175.510 0.057 0.000 1.185 10 N CA -0.019 53.066 53.050 0.057 0.000 1.106 10 N CB -0.552 37.954 38.487 0.031 0.000 1.422 10 N HN 0.556 nan 8.380 nan 0.000 0.521 11 M N -1.030 118.644 119.600 0.125 0.000 2.833 11 M HA 0.390 4.884 4.480 0.023 0.000 0.270 11 M C 0.048 176.500 176.300 0.254 0.000 1.209 11 M CA -0.960 54.418 55.300 0.131 0.000 0.826 11 M CB 1.598 34.228 32.600 0.051 0.000 1.657 11 M HN -0.161 nan 8.290 nan 0.000 0.492 12 R N 0.908 121.514 120.500 0.177 0.000 2.070 12 R HA 0.204 4.558 4.340 0.023 0.000 0.227 12 R C 1.406 177.808 176.300 0.170 0.000 1.147 12 R CA 1.963 58.168 56.100 0.176 0.000 0.924 12 R CB -0.924 29.434 30.300 0.096 0.000 0.827 12 R HN 1.032 nan 8.270 nan 0.000 0.431 13 G N 0.889 109.743 108.800 0.091 0.000 2.632 13 G HA2 -0.410 3.564 3.960 0.023 0.000 0.322 13 G HA3 -0.410 3.564 3.960 0.023 0.000 0.322 13 G C 0.589 175.425 174.900 -0.107 0.000 1.326 13 G CA 0.996 46.113 45.100 0.028 0.000 0.986 13 G HN 0.424 nan 8.290 nan 0.000 0.541 14 R N 0.725 121.092 120.500 -0.222 0.000 2.275 14 R HA 0.321 4.675 4.340 0.023 0.000 0.199 14 R C 2.852 178.851 176.300 -0.502 0.000 0.989 14 R CA 1.021 56.933 56.100 -0.312 0.000 1.016 14 R CB -0.191 29.989 30.300 -0.201 0.000 0.918 14 R HN 0.526 nan 8.270 nan 0.000 0.473 15 A N 0.717 123.025 122.820 -0.855 0.000 2.072 15 A HA -0.092 4.242 4.320 0.023 0.000 0.216 15 A C 1.852 179.313 177.584 -0.205 0.000 1.156 15 A CA 0.709 52.417 52.037 -0.548 0.000 0.701 15 A CB -0.010 18.669 19.000 -0.534 0.000 0.816 15 A HN 0.128 nan 8.150 nan 0.000 0.458 16 E N 0.170 120.303 120.200 -0.112 0.000 2.085 16 E HA -0.208 4.156 4.350 0.023 0.000 0.194 16 E C 1.594 178.131 176.600 -0.106 0.000 0.994 16 E CA 1.374 57.771 56.400 -0.004 0.000 0.801 16 E CB -0.355 29.345 29.700 0.001 0.000 0.743 16 E HN 0.507 nan 8.360 nan 0.000 0.453 17 I N 0.236 120.741 120.570 -0.107 0.000 2.264 17 I HA -0.227 3.957 4.170 0.023 0.000 0.248 17 I C 1.884 177.933 176.117 -0.113 0.000 1.111 17 I CA 1.287 62.561 61.300 -0.044 0.000 1.382 17 I CB -0.165 37.917 38.000 0.138 0.000 1.060 17 I HN 0.213 nan 8.210 nan 0.000 0.418 18 I N 0.014 120.443 120.570 -0.236 0.000 2.252 18 I HA -0.275 3.909 4.170 0.023 0.000 0.245 18 I C 2.575 178.398 176.117 -0.490 0.000 1.102 18 I CA 1.187 62.213 61.300 -0.457 0.000 1.385 18 I CB -0.528 37.203 38.000 -0.447 0.000 1.064 18 I HN 0.152 nan 8.210 nan 0.000 0.414 19 R N -0.214 120.124 120.500 -0.269 0.000 2.096 19 R HA -0.186 4.168 4.340 0.023 0.000 0.235 19 R C 2.356 178.463 176.300 -0.322 0.000 1.127 19 R CA 1.492 57.404 56.100 -0.313 0.000 0.968 19 R CB -0.506 29.694 30.300 -0.166 0.000 0.861 19 R HN 0.295 nan 8.270 nan 0.000 0.440 20 Y N 0.938 121.043 120.300 -0.325 0.000 2.200 20 Y HA -0.107 4.457 4.550 0.023 0.000 0.290 20 Y C 2.190 178.037 175.900 -0.090 0.000 1.137 20 Y CA 0.556 58.496 58.100 -0.265 0.000 1.163 20 Y CB -0.425 37.864 38.460 -0.284 0.000 0.988 20 Y HN -0.026 nan 8.280 nan 0.000 0.518 21 I N -1.603 119.028 120.570 0.102 0.000 2.179 21 I HA -0.325 3.859 4.170 0.023 0.000 0.242 21 I C 1.961 178.057 176.117 -0.036 0.000 1.088 21 I CA 1.192 62.516 61.300 0.040 0.000 1.357 21 I CB -0.489 37.356 38.000 -0.258 0.000 1.051 21 I HN 0.023 nan 8.210 nan 0.000 0.409 22 F N 1.061 120.877 119.950 -0.223 0.000 2.134 22 F HA -0.214 4.327 4.527 0.023 0.000 0.299 22 F C 2.588 178.321 175.800 -0.112 0.000 1.097 22 F CA 1.142 58.980 58.000 -0.272 0.000 1.264 22 F CB -1.238 37.411 39.000 -0.584 0.000 1.001 22 F HN 0.019 nan 8.300 nan 0.000 0.479 23 A N -0.816 122.036 122.820 0.053 0.000 1.858 23 A HA -0.282 4.052 4.320 0.023 0.000 0.216 23 A C 2.164 179.809 177.584 0.102 0.000 1.190 23 A CA 1.731 53.785 52.037 0.027 0.000 0.617 23 A CB -1.624 17.311 19.000 -0.109 0.000 0.827 23 A HN 0.449 nan 8.150 nan 0.000 0.443 24 Y N 0.415 120.749 120.300 0.056 0.000 2.181 24 Y HA -0.108 4.456 4.550 0.023 0.000 0.288 24 Y C 1.788 177.742 175.900 0.090 0.000 1.146 24 Y CA 1.909 60.085 58.100 0.127 0.000 1.164 24 Y CB -0.143 38.513 38.460 0.326 0.000 0.982 24 Y HN 0.201 nan 8.280 nan 0.000 0.515 25 L N 0.154 121.481 121.223 0.173 0.000 2.599 25 L HA -0.008 4.346 4.340 0.023 0.000 0.230 25 L C 0.443 177.331 176.870 0.030 0.000 1.141 25 L CA 0.892 55.778 54.840 0.076 0.000 0.877 25 L CB -0.444 41.679 42.059 0.107 0.000 1.009 25 L HN 0.188 nan 8.230 nan 0.000 0.447 26 D N 1.235 121.654 120.400 0.032 0.000 2.699 26 D HA -0.222 4.432 4.640 0.023 0.000 0.239 26 D C -0.317 176.015 176.300 0.054 0.000 1.136 26 D CA 0.583 54.600 54.000 0.029 0.000 0.668 26 D CB -1.058 39.736 40.800 -0.011 0.000 1.060 26 D HN 0.261 nan 8.370 nan 0.000 0.429 27 I N 1.344 121.969 120.570 0.091 0.000 2.354 27 I HA 0.172 4.356 4.170 0.023 0.000 0.292 27 I C 0.821 176.949 176.117 0.018 0.000 0.989 27 I CA -0.939 60.405 61.300 0.073 0.000 1.188 27 I CB 1.406 39.479 38.000 0.121 0.000 1.342 27 I HN -0.079 nan 8.210 nan 0.000 0.457 28 Q N 6.096 125.908 119.800 0.019 0.000 2.340 28 Q HA 0.334 4.688 4.340 0.023 0.000 0.249 28 Q C -1.038 174.950 176.000 -0.019 0.000 0.957 28 Q CA -0.017 55.783 55.803 -0.005 0.000 0.882 28 Q CB 1.526 30.257 28.738 -0.012 0.000 1.235 28 Q HN 0.598 nan 8.270 nan 0.000 0.439 29 Y N -2.729 117.409 120.300 -0.270 0.000 2.624 29 Y HA 0.397 4.960 4.550 0.022 0.000 0.334 29 Y C -0.969 174.856 175.900 -0.124 0.000 1.155 29 Y CA -1.404 56.525 58.100 -0.285 0.000 1.046 29 Y CB 1.030 39.043 38.460 -0.745 0.000 1.316 29 Y HN 0.573 nan 8.280 nan 0.000 0.457 30 E N 1.624 121.789 120.200 -0.058 0.000 2.194 30 E HA 0.130 4.494 4.350 0.023 0.000 0.284 30 E C -1.205 175.409 176.600 0.023 0.000 1.035 30 E CA -0.450 55.906 56.400 -0.074 0.000 0.836 30 E CB 0.597 30.311 29.700 0.024 0.000 1.070 30 E HN 0.652 nan 8.360 nan 0.000 0.401 31 D N 3.887 124.222 120.400 -0.108 0.000 2.522 31 D HA 0.052 4.706 4.640 0.023 0.000 0.218 31 D C -1.050 175.373 176.300 0.205 0.000 1.149 31 D CA -0.385 53.685 54.000 0.117 0.000 0.981 31 D CB -0.206 40.617 40.800 0.038 0.000 1.041 31 D HN 0.437 nan 8.370 nan 0.000 0.518 32 H N 2.619 121.773 119.070 0.140 0.000 2.800 32 H HA 0.342 4.913 4.556 0.025 0.000 0.291 32 H C -0.383 175.018 175.328 0.121 0.000 1.076 32 H CA -0.111 56.003 56.048 0.110 0.000 1.452 32 H CB 0.208 30.028 29.762 0.097 0.000 1.461 32 H HN 0.129 nan 8.280 nan 0.000 0.488 33 R N 5.815 126.170 120.500 -0.242 0.000 2.387 33 R HA 0.359 4.714 4.340 0.023 0.000 0.314 33 R C -0.296 175.808 176.300 -0.328 0.000 0.958 33 R CA -0.828 55.155 56.100 -0.194 0.000 0.846 33 R CB 1.308 31.599 30.300 -0.015 0.000 1.147 33 R HN 0.681 nan 8.270 nan 0.000 0.447 34 I N -1.701 118.707 120.570 -0.270 0.000 2.607 34 I HA 0.485 4.669 4.170 0.023 0.000 0.305 34 I C -0.051 176.084 176.117 0.030 0.000 0.995 34 I CA -1.012 60.197 61.300 -0.152 0.000 1.148 34 I CB 1.685 39.614 38.000 -0.119 0.000 1.323 34 I HN 0.280 nan 8.210 nan 0.000 0.461 35 E N 3.014 123.258 120.200 0.073 0.000 2.349 35 E HA 0.078 4.442 4.350 0.023 0.000 0.265 35 E C 0.415 177.141 176.600 0.210 0.000 1.064 35 E CA -0.399 56.070 56.400 0.115 0.000 0.886 35 E CB 1.162 30.909 29.700 0.079 0.000 1.036 35 E HN 0.635 nan 8.360 nan 0.000 0.413 36 Q N 1.784 121.700 119.800 0.192 0.000 2.135 36 Q HA -0.146 4.208 4.340 0.023 0.000 0.204 36 Q C 1.738 177.898 176.000 0.267 0.000 0.981 36 Q CA 1.710 57.668 55.803 0.258 0.000 0.856 36 Q CB -0.273 28.503 28.738 0.062 0.000 0.902 36 Q HN 0.641 nan 8.270 nan 0.000 0.425 37 A N 0.903 123.821 122.820 0.163 0.000 1.986 37 A HA -0.181 4.153 4.320 0.023 0.000 0.220 37 A C 1.472 179.142 177.584 0.143 0.000 1.171 37 A CA 1.870 53.985 52.037 0.131 0.000 0.640 37 A CB -0.289 18.762 19.000 0.084 0.000 0.811 37 A HN 0.293 nan 8.150 nan 0.000 0.451 38 D N -2.095 118.409 120.400 0.174 0.000 2.339 38 D HA -0.034 4.620 4.640 0.023 0.000 0.217 38 D C 1.384 177.819 176.300 0.224 0.000 1.050 38 D CA -0.162 53.934 54.000 0.159 0.000 0.856 38 D CB -0.300 40.583 40.800 0.138 0.000 0.922 38 D HN 0.796 nan 8.370 nan 0.000 0.518 39 W N 2.256 123.608 121.300 0.086 0.000 2.353 39 W HA -0.111 4.565 4.660 0.026 0.000 0.319 39 W C -1.272 175.287 176.519 0.066 0.000 1.207 39 W CA 0.758 58.153 57.345 0.085 0.000 1.291 39 W CB -1.099 28.489 29.460 0.213 0.000 1.159 39 W HN -0.047 nan 8.180 nan 0.000 0.478 40 P HA -0.263 nan 4.420 nan 0.000 0.218 40 P C 1.591 178.708 177.300 -0.305 0.000 1.152 40 P CA 2.322 65.197 63.100 -0.375 0.000 0.857 40 P CB -0.424 31.197 31.700 -0.132 0.000 0.787 41 E N -0.516 119.592 120.200 -0.153 0.000 2.047 41 E HA -0.143 4.221 4.350 0.023 0.000 0.191 41 E C 1.913 178.439 176.600 -0.123 0.000 0.987 41 E CA 1.152 57.491 56.400 -0.101 0.000 0.799 41 E CB -0.418 29.267 29.700 -0.026 0.000 0.752 41 E HN 0.090 nan 8.360 nan 0.000 0.449 42 I N 1.461 121.971 120.570 -0.100 0.000 2.315 42 I HA -0.221 3.963 4.170 0.023 0.000 0.248 42 I C 2.571 178.560 176.117 -0.213 0.000 1.117 42 I CA 0.981 62.248 61.300 -0.056 0.000 1.404 42 I CB -1.056 37.025 38.000 0.135 0.000 1.071 42 I HN 0.155 nan 8.210 nan 0.000 0.419 43 K N 1.448 121.470 120.400 -0.631 0.000 2.074 43 K HA -0.214 4.120 4.320 0.023 0.000 0.209 43 K C 2.241 178.618 176.600 -0.371 0.000 1.048 43 K CA 2.137 57.925 56.287 -0.832 0.000 0.926 43 K CB 0.004 31.610 32.500 -1.490 0.000 0.713 43 K HN 0.391 nan 8.250 nan 0.000 0.444 44 S N -0.380 115.141 115.700 -0.298 0.000 2.442 44 S HA -0.118 4.366 4.470 0.023 0.000 0.236 44 S C 1.793 176.314 174.600 -0.130 0.000 1.007 44 S CA 1.532 59.624 58.200 -0.181 0.000 0.965 44 S CB -0.551 62.561 63.200 -0.147 0.000 0.773 44 S HN 0.537 nan 8.310 nan 0.000 0.504 45 T N -0.818 113.667 114.554 -0.116 0.000 3.060 45 T HA 0.402 4.766 4.350 0.023 0.000 0.249 45 T C 0.411 175.067 174.700 -0.073 0.000 1.079 45 T CA -0.474 61.579 62.100 -0.079 0.000 1.013 45 T CB -0.445 68.394 68.868 -0.050 0.000 0.975 45 T HN 0.331 nan 8.240 nan 0.000 0.518 46 L N 2.058 123.234 121.223 -0.078 0.000 2.305 46 L HA 0.341 4.695 4.340 0.023 0.000 0.281 46 L C -1.202 175.585 176.870 -0.138 0.000 1.085 46 L CA -2.264 52.542 54.840 -0.057 0.000 0.813 46 L CB 1.247 43.319 42.059 0.022 0.000 1.157 46 L HN -0.065 nan 8.230 nan 0.000 0.436 47 P HA -0.194 nan 4.420 nan 0.000 0.216 47 P C 0.668 177.524 177.300 -0.739 0.000 1.154 47 P CA 1.841 64.660 63.100 -0.468 0.000 0.865 47 P CB 0.123 31.547 31.700 -0.460 0.000 0.789 48 F N -3.707 116.151 119.950 -0.154 0.000 2.729 48 F HA 0.404 4.944 4.527 0.023 0.000 0.315 48 F C 1.492 177.295 175.800 0.004 0.000 1.102 48 F CA 0.126 58.067 58.000 -0.100 0.000 1.204 48 F CB 0.001 38.889 39.000 -0.186 0.000 1.052 48 F HN -0.107 nan 8.300 nan 0.000 0.551 49 G N 1.418 110.296 108.800 0.130 0.000 2.258 49 G HA2 -0.275 3.699 3.960 0.023 0.000 0.274 49 G HA3 -0.275 3.699 3.960 0.023 0.000 0.274 49 G C 0.073 175.214 174.900 0.402 0.000 1.021 49 G CA 0.236 45.433 45.100 0.161 0.000 0.798 49 G HN 0.215 nan 8.290 nan 0.000 0.507 50 K N -0.347 120.304 120.400 0.418 0.000 2.435 50 K HA 0.740 5.074 4.320 0.023 0.000 0.251 50 K C 0.398 177.194 176.600 0.327 0.000 0.954 50 K CA -0.821 55.718 56.287 0.420 0.000 0.820 50 K CB 2.445 35.124 32.500 0.298 0.000 1.292 50 K HN 0.480 nan 8.250 nan 0.000 0.436 51 I N -1.363 119.289 120.570 0.138 0.000 2.846 51 I HA 0.574 4.758 4.170 0.023 0.000 0.307 51 I C -2.466 173.749 176.117 0.164 0.000 1.053 51 I CA -2.638 58.709 61.300 0.079 0.000 1.050 51 I CB 1.996 39.890 38.000 -0.177 0.000 1.239 51 I HN 0.288 nan 8.210 nan 0.000 0.439 52 P HA 0.354 nan 4.420 nan 0.000 0.274 52 P C -0.871 176.480 177.300 0.084 0.000 1.237 52 P CA -0.051 63.078 63.100 0.048 0.000 0.793 52 P CB 1.234 32.817 31.700 -0.195 0.000 0.977 53 I N -1.257 119.383 120.570 0.116 0.000 2.785 53 I HA 0.645 4.829 4.170 0.023 0.000 0.302 53 I C -1.210 174.984 176.117 0.129 0.000 1.069 53 I CA -1.559 59.825 61.300 0.139 0.000 1.045 53 I CB 2.206 40.309 38.000 0.171 0.000 1.236 53 I HN 0.070 nan 8.210 nan 0.000 0.429 54 L N 3.610 124.908 121.223 0.124 0.000 2.372 54 L HA 0.500 4.854 4.340 0.023 0.000 0.274 54 L C -0.725 176.242 176.870 0.161 0.000 0.988 54 L CA 0.072 55.009 54.840 0.161 0.000 0.833 54 L CB 1.603 43.752 42.059 0.150 0.000 1.236 54 L HN 0.650 nan 8.230 nan 0.000 0.410 55 E N 4.181 124.483 120.200 0.169 0.000 2.167 55 E HA 0.502 4.867 4.350 0.023 0.000 0.284 55 E C -1.137 175.539 176.600 0.126 0.000 1.016 55 E CA -0.483 55.988 56.400 0.118 0.000 0.817 55 E CB 1.759 31.509 29.700 0.084 0.000 1.080 55 E HN 0.393 nan 8.360 nan 0.000 0.397 56 V N 4.545 124.500 119.914 0.069 0.000 2.483 56 V HA 0.130 4.264 4.120 0.023 0.000 0.297 56 V C 0.337 176.398 176.094 -0.054 0.000 1.027 56 V CA -0.716 61.575 62.300 -0.015 0.000 0.855 56 V CB 1.298 33.149 31.823 0.048 0.000 0.995 56 V HN 0.795 nan 8.190 nan 0.000 0.424 57 D N 4.381 124.721 120.400 -0.101 0.000 3.927 57 D HA -0.240 4.414 4.640 0.023 0.000 0.142 57 D C 1.389 177.668 176.300 -0.036 0.000 0.830 57 D CA 2.168 56.127 54.000 -0.070 0.000 1.091 57 D CB -0.820 39.945 40.800 -0.059 0.000 0.495 57 D HN 0.901 nan 8.370 nan 0.000 0.489 58 G N 0.220 109.005 108.800 -0.025 0.000 3.502 58 G HA2 0.442 4.416 3.960 0.023 0.000 0.267 58 G HA3 0.442 4.416 3.960 0.023 0.000 0.267 58 G C 0.237 175.134 174.900 -0.005 0.000 1.090 58 G CA 0.371 45.462 45.100 -0.014 0.000 0.795 58 G HN 0.340 nan 8.290 nan 0.000 0.535 59 L N -2.502 118.720 121.223 -0.002 0.000 2.319 59 L HA 0.880 5.234 4.340 0.023 0.000 0.267 59 L C -0.419 176.467 176.870 0.027 0.000 1.011 59 L CA -1.266 53.578 54.840 0.008 0.000 0.818 59 L CB 1.000 43.057 42.059 -0.004 0.000 1.316 59 L HN -0.222 nan 8.230 nan 0.000 0.432 60 T N 2.415 116.996 114.554 0.045 0.000 2.824 60 T HA 0.754 5.118 4.350 0.023 0.000 0.280 60 T C -0.196 174.563 174.700 0.098 0.000 0.995 60 T CA -0.306 61.840 62.100 0.076 0.000 1.009 60 T CB 1.060 69.977 68.868 0.081 0.000 0.955 60 T HN 0.510 nan 8.240 nan 0.000 0.452 61 L N 3.219 124.502 121.223 0.101 0.000 2.342 61 L HA 0.696 5.051 4.340 0.023 0.000 0.271 61 L C -0.056 176.912 176.870 0.164 0.000 1.008 61 L CA -1.084 53.805 54.840 0.081 0.000 0.818 61 L CB 1.739 43.774 42.059 -0.040 0.000 1.296 61 L HN 0.895 nan 8.230 nan 0.000 0.427 62 H N -0.244 118.834 119.070 0.014 0.000 2.941 62 H HA 0.593 5.162 4.556 0.023 0.000 0.344 62 H C -1.527 173.788 175.328 -0.022 0.000 1.235 62 H CA -0.901 55.165 56.048 0.030 0.000 1.149 62 H CB 1.394 31.217 29.762 0.102 0.000 1.885 62 H HN 0.369 nan 8.280 nan 0.000 0.558 63 Q N 0.513 120.283 119.800 -0.050 0.000 2.418 63 Q HA -0.154 4.200 4.340 0.023 0.000 0.290 63 Q C 1.024 176.943 176.000 -0.134 0.000 1.266 63 Q CA 0.694 56.425 55.803 -0.121 0.000 0.732 63 Q CB -1.146 27.436 28.738 -0.260 0.000 0.850 63 Q HN 1.112 nan 8.270 nan 0.000 0.314 64 S N 1.560 117.196 115.700 -0.105 0.000 2.374 64 S HA -0.188 4.296 4.470 0.023 0.000 0.227 64 S C 1.657 176.147 174.600 -0.183 0.000 1.037 64 S CA 1.708 59.817 58.200 -0.152 0.000 1.024 64 S CB -0.086 63.026 63.200 -0.148 0.000 0.861 64 S HN 0.618 nan 8.310 nan 0.000 0.456 65 L N 1.066 122.203 121.223 -0.143 0.000 2.240 65 L HA 0.128 4.482 4.340 0.023 0.000 0.211 65 L C 3.161 179.928 176.870 -0.170 0.000 1.106 65 L CA 0.811 55.572 54.840 -0.131 0.000 0.793 65 L CB -0.846 41.191 42.059 -0.037 0.000 0.927 65 L HN 0.466 nan 8.230 nan 0.000 0.446 66 A N 0.738 123.459 122.820 -0.165 0.000 1.902 66 A HA -0.156 4.178 4.320 0.023 0.000 0.217 66 A C 2.212 179.684 177.584 -0.186 0.000 1.181 66 A CA 1.401 53.336 52.037 -0.170 0.000 0.623 66 A CB -0.539 18.334 19.000 -0.213 0.000 0.818 66 A HN 0.318 nan 8.150 nan 0.000 0.443 67 I N -0.270 120.175 120.570 -0.209 0.000 2.202 67 I HA -0.260 3.924 4.170 0.023 0.000 0.242 67 I C 2.981 178.916 176.117 -0.303 0.000 1.091 67 I CA 1.019 62.204 61.300 -0.192 0.000 1.368 67 I CB -0.362 37.522 38.000 -0.195 0.000 1.058 67 I HN 0.350 nan 8.210 nan 0.000 0.410 68 A N 0.948 123.490 122.820 -0.463 0.000 1.908 68 A HA -0.217 4.117 4.320 0.023 0.000 0.218 68 A C 2.399 179.384 177.584 -0.999 0.000 1.181 68 A CA 1.566 53.133 52.037 -0.783 0.000 0.627 68 A CB -0.595 17.846 19.000 -0.931 0.000 0.818 68 A HN 0.322 nan 8.150 nan 0.000 0.445 69 R N -2.224 117.813 120.500 -0.771 0.000 2.081 69 R HA -0.158 4.196 4.340 0.023 0.000 0.235 69 R C 2.186 178.297 176.300 -0.314 0.000 1.131 69 R CA 1.695 57.486 56.100 -0.515 0.000 0.960 69 R CB -0.551 29.639 30.300 -0.184 0.000 0.856 69 R HN 0.717 nan 8.270 nan 0.000 0.436 70 Y N 1.627 121.728 120.300 -0.332 0.000 2.114 70 Y HA -0.162 4.401 4.550 0.023 0.000 0.284 70 Y C 1.908 177.662 175.900 -0.243 0.000 1.143 70 Y CA 1.464 59.429 58.100 -0.226 0.000 1.135 70 Y CB -0.340 38.017 38.460 -0.172 0.000 0.980 70 Y HN -0.080 nan 8.280 nan 0.000 0.499 71 L N -0.261 120.711 121.223 -0.418 0.000 2.201 71 L HA -0.164 4.190 4.340 0.023 0.000 0.212 71 L C 2.289 178.888 176.870 -0.452 0.000 1.105 71 L CA 1.802 56.340 54.840 -0.505 0.000 0.775 71 L CB -0.869 40.866 42.059 -0.539 0.000 0.913 71 L HN 0.402 nan 8.230 nan 0.000 0.440 72 T N -3.801 110.457 114.554 -0.493 0.000 3.081 72 T HA -0.017 4.347 4.350 0.023 0.000 0.250 72 T C 0.863 175.401 174.700 -0.270 0.000 1.100 72 T CA -0.253 61.603 62.100 -0.406 0.000 1.038 72 T CB -0.043 68.459 68.868 -0.611 0.000 0.962 72 T HN 0.040 nan 8.240 nan 0.000 0.516 73 K N 2.252 122.485 120.400 -0.278 0.000 2.447 73 K HA 0.034 4.368 4.320 0.023 0.000 0.281 73 K C -0.030 176.482 176.600 -0.148 0.000 1.031 73 K CA 0.092 56.270 56.287 -0.181 0.000 1.019 73 K CB -0.026 32.370 32.500 -0.174 0.000 0.918 73 K HN 0.156 nan 8.250 nan 0.000 0.476 74 N N 1.564 120.209 118.700 -0.092 0.000 2.747 74 N HA -0.176 4.578 4.740 0.023 0.000 0.249 74 N C -0.699 174.773 175.510 -0.064 0.000 1.107 74 N CA 1.597 54.607 53.050 -0.067 0.000 0.707 74 N CB -1.527 36.923 38.487 -0.062 0.000 1.054 74 N HN 0.847 nan 8.380 nan 0.000 0.555 75 T N -3.641 110.871 114.554 -0.069 0.000 2.910 75 T HA 0.396 4.760 4.350 0.023 0.000 0.287 75 T C 1.022 175.703 174.700 -0.033 0.000 1.050 75 T CA -0.353 61.721 62.100 -0.044 0.000 1.011 75 T CB 1.963 70.800 68.868 -0.052 0.000 1.195 75 T HN 0.039 nan 8.240 nan 0.000 0.540 76 D N 0.194 120.595 120.400 0.001 0.000 2.371 76 D HA -0.055 4.599 4.640 0.023 0.000 0.221 76 D C 1.523 177.762 176.300 -0.100 0.000 0.986 76 D CA 0.352 54.340 54.000 -0.019 0.000 0.899 76 D CB -0.158 40.662 40.800 0.034 0.000 0.902 76 D HN 0.507 nan 8.370 nan 0.000 0.530 77 L N 0.147 121.291 121.223 -0.131 0.000 2.492 77 L HA 0.200 4.555 4.340 0.023 0.000 0.223 77 L C 1.441 178.284 176.870 -0.046 0.000 1.132 77 L CA -0.121 54.579 54.840 -0.233 0.000 0.850 77 L CB -0.078 41.785 42.059 -0.327 0.000 0.966 77 L HN 0.003 nan 8.230 nan 0.000 0.454 78 A N -0.060 122.748 122.820 -0.020 0.000 2.286 78 A HA 0.565 4.899 4.320 0.023 0.000 0.286 78 A C 0.660 178.246 177.584 0.002 0.000 1.097 78 A CA 0.040 52.108 52.037 0.053 0.000 0.821 78 A CB 0.227 19.234 19.000 0.012 0.000 1.076 78 A HN 0.187 nan 8.150 nan 0.000 0.490 79 G N -0.008 108.802 108.800 0.017 0.000 2.630 79 G HA2 0.196 4.170 3.960 0.023 0.000 0.236 79 G HA3 0.196 4.170 3.960 0.023 0.000 0.236 79 G C 0.337 175.233 174.900 -0.006 0.000 1.248 79 G CA -0.294 44.805 45.100 -0.003 0.000 0.844 79 G HN 0.707 nan 8.290 nan 0.000 0.588 80 N N -0.826 117.870 118.700 -0.007 0.000 2.463 80 N HA 0.027 4.781 4.740 0.023 0.000 0.181 80 N C 1.081 176.594 175.510 0.004 0.000 1.078 80 N CA 1.112 54.158 53.050 -0.006 0.000 0.902 80 N CB 0.269 38.752 38.487 -0.008 0.000 0.970 80 N HN 0.733 nan 8.380 nan 0.000 0.451 81 T N -3.752 110.809 114.554 0.012 0.000 2.841 81 T HA 0.356 4.720 4.350 0.023 0.000 0.296 81 T C 0.796 175.503 174.700 0.011 0.000 1.166 81 T CA -0.756 61.352 62.100 0.013 0.000 1.007 81 T CB 2.063 70.944 68.868 0.021 0.000 1.253 81 T HN -0.167 nan 8.240 nan 0.000 0.511 82 E N 0.031 120.233 120.200 0.004 0.000 2.097 82 E HA -0.193 4.171 4.350 0.023 0.000 0.196 82 E C 1.857 178.447 176.600 -0.017 0.000 1.000 82 E CA 1.490 57.886 56.400 -0.006 0.000 0.804 82 E CB -0.191 29.504 29.700 -0.010 0.000 0.740 82 E HN 0.649 nan 8.360 nan 0.000 0.454 83 M N 0.738 120.333 119.600 -0.008 0.000 2.175 83 M HA -0.173 4.321 4.480 0.023 0.000 0.264 83 M C 1.873 178.180 176.300 0.013 0.000 1.063 83 M CA 1.503 56.786 55.300 -0.028 0.000 1.119 83 M CB 0.158 32.770 32.600 0.021 0.000 1.377 83 M HN -0.000 nan 8.290 nan 0.000 0.415 84 E N -0.131 120.121 120.200 0.087 0.000 2.110 84 E HA -0.250 4.114 4.350 0.023 0.000 0.193 84 E C 1.993 178.632 176.600 0.066 0.000 0.988 84 E CA 1.453 57.931 56.400 0.130 0.000 0.804 84 E CB -0.149 29.596 29.700 0.076 0.000 0.745 84 E HN 0.684 nan 8.360 nan 0.000 0.458 85 Q N -0.036 119.777 119.800 0.021 0.000 2.124 85 Q HA -0.180 4.174 4.340 0.023 0.000 0.202 85 Q C 2.411 178.400 176.000 -0.018 0.000 0.977 85 Q CA 1.296 57.107 55.803 0.013 0.000 0.850 85 Q CB -0.300 28.447 28.738 0.016 0.000 0.901 85 Q HN 0.323 nan 8.270 nan 0.000 0.429 86 C N 0.411 119.668 119.300 -0.073 0.000 2.446 86 C HA -0.138 4.336 4.460 0.023 0.000 0.277 86 C C 2.476 177.370 174.990 -0.160 0.000 1.275 86 C CA 0.619 59.552 59.018 -0.143 0.000 1.727 86 C CB -0.884 26.722 27.740 -0.224 0.000 2.010 86 C HN 0.532 nan 8.230 nan 0.000 0.486 87 H N -0.187 118.870 119.070 -0.022 0.000 2.389 87 H HA -0.054 4.516 4.556 0.023 0.000 0.299 87 H C 2.381 177.656 175.328 -0.088 0.000 1.081 87 H CA 1.868 57.900 56.048 -0.027 0.000 1.345 87 H CB -0.614 29.181 29.762 0.056 0.000 1.393 87 H HN 0.414 nan 8.280 nan 0.000 0.520 88 V N 1.436 121.350 119.914 0.001 0.000 2.261 88 V HA -0.232 3.902 4.120 0.023 0.000 0.246 88 V C 2.104 178.026 176.094 -0.287 0.000 1.047 88 V CA 2.034 64.226 62.300 -0.181 0.000 1.015 88 V CB -0.335 31.364 31.823 -0.206 0.000 0.642 88 V HN 0.325 nan 8.190 nan 0.000 0.446 89 D N 0.186 120.488 120.400 -0.164 0.000 2.123 89 D HA -0.131 4.523 4.640 0.023 0.000 0.196 89 D C 2.191 178.410 176.300 -0.135 0.000 0.992 89 D CA 1.674 55.594 54.000 -0.134 0.000 0.833 89 D CB -0.310 40.474 40.800 -0.027 0.000 0.954 89 D HN 0.445 nan 8.370 nan 0.000 0.455 90 A N 0.852 123.607 122.820 -0.108 0.000 1.898 90 A HA -0.127 4.207 4.320 0.023 0.000 0.216 90 A C 2.186 179.697 177.584 -0.123 0.000 1.181 90 A CA 0.755 52.736 52.037 -0.094 0.000 0.620 90 A CB -0.404 18.553 19.000 -0.071 0.000 0.819 90 A HN 0.117 nan 8.150 nan 0.000 0.442 91 I N -0.076 120.395 120.570 -0.165 0.000 2.252 91 I HA -0.163 4.021 4.170 0.023 0.000 0.245 91 I C 2.530 178.588 176.117 -0.098 0.000 1.102 91 I CA 1.074 62.263 61.300 -0.185 0.000 1.385 91 I CB -1.302 36.571 38.000 -0.212 0.000 1.064 91 I HN 0.127 nan 8.210 nan 0.000 0.414 92 V N 1.311 121.117 119.914 -0.181 0.000 2.287 92 V HA -0.297 3.837 4.120 0.023 0.000 0.248 92 V C 2.194 178.295 176.094 0.012 0.000 1.053 92 V CA 2.068 64.278 62.300 -0.149 0.000 1.027 92 V CB -0.683 30.782 31.823 -0.595 0.000 0.646 92 V HN 0.331 nan 8.190 nan 0.000 0.447 93 D N -0.429 119.950 120.400 -0.036 0.000 2.144 93 D HA -0.123 4.531 4.640 0.023 0.000 0.199 93 D C 2.282 178.621 176.300 0.065 0.000 0.984 93 D CA 1.681 55.694 54.000 0.022 0.000 0.834 93 D CB -0.423 40.373 40.800 -0.007 0.000 0.955 93 D HN 0.400 nan 8.370 nan 0.000 0.465 94 T N 0.949 115.523 114.554 0.034 0.000 2.708 94 T HA -0.069 4.295 4.350 0.023 0.000 0.266 94 T C 2.211 176.992 174.700 0.135 0.000 1.037 94 T CA 0.618 62.746 62.100 0.047 0.000 1.146 94 T CB -0.250 68.598 68.868 -0.033 0.000 0.865 94 T HN 0.115 nan 8.240 nan 0.000 0.435 95 L N 0.619 121.945 121.223 0.171 0.000 2.056 95 L HA -0.092 4.262 4.340 0.023 0.000 0.207 95 L C 2.534 179.584 176.870 0.301 0.000 1.078 95 L CA 1.402 56.392 54.840 0.248 0.000 0.749 95 L CB -0.497 41.710 42.059 0.247 0.000 0.901 95 L HN 0.210 nan 8.230 nan 0.000 0.433 96 D N -0.113 120.496 120.400 0.348 0.000 2.117 96 D HA -0.208 4.446 4.640 0.023 0.000 0.197 96 D C 1.731 178.172 176.300 0.235 0.000 0.987 96 D CA 1.131 55.331 54.000 0.333 0.000 0.829 96 D CB 0.093 41.065 40.800 0.287 0.000 0.961 96 D HN 0.182 nan 8.370 nan 0.000 0.460 97 D N -0.743 119.774 120.400 0.195 0.000 2.133 97 D HA -0.186 4.468 4.640 0.023 0.000 0.195 97 D C 1.680 178.102 176.300 0.204 0.000 0.997 97 D CA 0.667 54.764 54.000 0.162 0.000 0.840 97 D CB -0.398 40.480 40.800 0.131 0.000 0.947 97 D HN 0.283 nan 8.370 nan 0.000 0.452 98 F N 0.891 120.911 119.950 0.116 0.000 2.128 98 F HA -0.095 4.446 4.527 0.023 0.000 0.295 98 F C 2.139 178.089 175.800 0.249 0.000 1.100 98 F CA 0.934 59.011 58.000 0.130 0.000 1.260 98 F CB -0.192 38.889 39.000 0.135 0.000 1.009 98 F HN -0.200 nan 8.300 nan 0.000 0.476 99 M N -0.160 119.547 119.600 0.178 0.000 2.267 99 M HA -0.155 4.339 4.480 0.023 0.000 0.263 99 M C 2.119 178.630 176.300 0.353 0.000 1.063 99 M CA 1.178 56.613 55.300 0.225 0.000 1.090 99 M CB -1.800 30.932 32.600 0.219 0.000 1.392 99 M HN 0.095 nan 8.290 nan 0.000 0.422 100 S N -0.294 115.539 115.700 0.222 0.000 2.515 100 S HA -0.066 4.418 4.470 0.023 0.000 0.231 100 S C 1.995 176.622 174.600 0.045 0.000 0.987 100 S CA 0.517 58.838 58.200 0.201 0.000 0.936 100 S CB -0.406 62.885 63.200 0.151 0.000 0.766 100 S HN 0.524 nan 8.310 nan 0.000 0.528 101 C N 0.862 120.080 119.300 -0.135 0.000 2.448 101 C HA 0.184 4.658 4.460 0.023 0.000 0.280 101 C C 0.853 175.496 174.990 -0.579 0.000 1.398 101 C CA -0.563 58.243 59.018 -0.352 0.000 1.774 101 C CB -1.455 25.978 27.740 -0.513 0.000 1.888 101 C HN 0.421 nan 8.230 nan 0.000 0.519 102 F N 2.882 122.400 119.950 -0.721 0.000 2.504 102 F HA 0.219 4.751 4.527 0.009 0.000 0.369 102 F C -1.479 173.776 175.800 -0.909 0.000 1.082 102 F CA -1.926 55.332 58.000 -1.237 0.000 1.216 102 F CB 0.156 37.830 39.000 -2.211 0.000 1.108 102 F HN 0.049 nan 8.300 nan 0.000 0.554 103 P HA 0.005 nan 4.420 nan 0.000 0.225 103 P C 0.136 177.491 177.300 0.093 0.000 1.813 103 P CA -0.058 62.987 63.100 -0.091 0.000 1.013 103 P CB -0.366 31.316 31.700 -0.030 0.000 1.961 104 W N 2.124 123.554 121.300 0.217 0.000 2.350 104 W HA -0.097 4.574 4.660 0.017 0.000 0.289 104 W C 2.081 178.667 176.519 0.112 0.000 1.215 104 W CA 1.013 58.489 57.345 0.218 0.000 1.236 104 W CB -0.815 28.731 29.460 0.144 0.000 1.130 104 W HN 0.253 nan 8.180 nan 0.000 0.541 105 A N -0.173 122.823 122.820 0.293 0.000 2.387 105 A HA 0.138 4.472 4.320 0.023 0.000 0.234 105 A C 0.378 178.031 177.584 0.115 0.000 1.253 105 A CA -0.179 51.962 52.037 0.172 0.000 0.894 105 A CB -0.468 18.633 19.000 0.168 0.000 0.963 105 A HN 0.018 nan 8.150 nan 0.000 0.508 106 E N 1.046 121.309 120.200 0.106 0.000 2.480 106 E HA 0.046 4.410 4.350 0.023 0.000 0.258 106 E C 0.830 177.455 176.600 0.040 0.000 0.984 106 E CA 0.262 56.700 56.400 0.063 0.000 0.930 106 E CB 0.520 30.251 29.700 0.052 0.000 0.936 106 E HN 0.152 nan 8.360 nan 0.000 0.466 107 K N 3.520 123.941 120.400 0.034 0.000 2.167 107 K HA 0.018 4.352 4.320 0.023 0.000 0.203 107 K C 0.014 176.620 176.600 0.010 0.000 1.052 107 K CA 0.786 57.087 56.287 0.023 0.000 0.956 107 K CB 0.009 32.526 32.500 0.028 0.000 0.735 107 K HN 0.416 nan 8.250 nan 0.000 0.451 108 K N 2.109 122.515 120.400 0.009 0.000 2.338 108 K HA 0.017 4.351 4.320 0.023 0.000 0.290 108 K C 0.980 177.574 176.600 -0.010 0.000 1.069 108 K CA -0.097 56.191 56.287 0.001 0.000 0.941 108 K CB 1.088 33.590 32.500 0.004 0.000 1.023 108 K HN -0.104 nan 8.250 nan 0.000 0.477 109 Q N 3.018 122.808 119.800 -0.018 0.000 2.096 109 Q HA -0.234 4.120 4.340 0.023 0.000 0.204 109 Q C 1.406 177.385 176.000 -0.035 0.000 0.982 109 Q CA 2.384 58.166 55.803 -0.035 0.000 0.850 109 Q CB 0.023 28.742 28.738 -0.032 0.000 0.901 109 Q HN 0.749 nan 8.270 nan 0.000 0.422 110 D N -0.939 119.450 120.400 -0.019 0.000 2.104 110 D HA -0.153 4.501 4.640 0.023 0.000 0.194 110 D C 1.812 178.107 176.300 -0.009 0.000 0.994 110 D CA 1.673 55.665 54.000 -0.013 0.000 0.830 110 D CB -0.772 40.025 40.800 -0.005 0.000 0.959 110 D HN 0.255 nan 8.370 nan 0.000 0.452 111 V N 0.895 120.806 119.914 -0.006 0.000 2.343 111 V HA -0.231 3.903 4.120 0.023 0.000 0.247 111 V C 2.776 178.872 176.094 0.003 0.000 1.051 111 V CA 1.984 64.284 62.300 -0.001 0.000 1.036 111 V CB -0.748 31.076 31.823 0.002 0.000 0.654 111 V HN 0.249 nan 8.190 nan 0.000 0.451 112 K N 0.176 120.575 120.400 -0.003 0.000 1.985 112 K HA -0.233 4.101 4.320 0.023 0.000 0.210 112 K C 2.189 178.794 176.600 0.009 0.000 1.047 112 K CA 2.030 58.324 56.287 0.011 0.000 0.932 112 K CB -0.205 32.257 32.500 -0.064 0.000 0.716 112 K HN 0.541 nan 8.250 nan 0.000 0.439 113 E N 0.414 120.572 120.200 -0.069 0.000 2.097 113 E HA -0.289 4.075 4.350 0.023 0.000 0.196 113 E C 2.241 178.849 176.600 0.013 0.000 1.000 113 E CA 1.555 57.918 56.400 -0.062 0.000 0.804 113 E CB -0.062 29.606 29.700 -0.054 0.000 0.740 113 E HN 0.418 nan 8.360 nan 0.000 0.454 114 Q N 0.615 120.419 119.800 0.007 0.000 2.002 114 Q HA -0.229 4.126 4.340 0.023 0.000 0.204 114 Q C 2.257 178.247 176.000 -0.017 0.000 0.988 114 Q CA 1.660 57.464 55.803 0.001 0.000 0.843 114 Q CB -0.124 28.616 28.738 0.004 0.000 0.908 114 Q HN 0.284 nan 8.270 nan 0.000 0.420 115 M N -0.486 119.105 119.600 -0.016 0.000 2.117 115 M HA -0.166 4.328 4.480 0.023 0.000 0.262 115 M C 1.682 177.874 176.300 -0.180 0.000 1.065 115 M CA 1.388 56.626 55.300 -0.102 0.000 1.114 115 M CB -0.069 32.457 32.600 -0.124 0.000 1.361 115 M HN 0.252 nan 8.290 nan 0.000 0.408 116 F N 1.090 120.884 119.950 -0.261 0.000 2.069 116 F HA -0.287 4.301 4.527 0.103 0.000 0.298 116 F C 2.231 177.917 175.800 -0.189 0.000 1.113 116 F CA 1.790 59.646 58.000 -0.240 0.000 1.214 116 F CB -0.938 37.907 39.000 -0.260 0.000 0.978 116 F HN 0.268 nan 8.300 nan 0.000 0.474 117 N N 0.322 119.041 118.700 0.031 0.000 2.104 117 N HA -0.177 4.577 4.740 0.023 0.000 0.190 117 N C 1.764 177.101 175.510 -0.288 0.000 1.024 117 N CA 1.581 54.590 53.050 -0.068 0.000 0.853 117 N CB -0.548 37.911 38.487 -0.048 0.000 1.008 117 N HN 0.431 nan 8.380 nan 0.000 0.424 118 E N 0.589 120.571 120.200 -0.362 0.000 2.031 118 E HA -0.106 4.258 4.350 0.023 0.000 0.193 118 E C 2.147 178.422 176.600 -0.541 0.000 0.994 118 E CA 0.757 56.749 56.400 -0.680 0.000 0.800 118 E CB -0.237 29.325 29.700 -0.229 0.000 0.752 118 E HN 0.258 nan 8.360 nan 0.000 0.447 119 L N 0.664 121.672 121.223 -0.359 0.000 2.042 119 L HA -0.234 4.120 4.340 0.023 0.000 0.210 119 L C 2.504 179.376 176.870 0.003 0.000 1.076 119 L CA 1.032 55.702 54.840 -0.282 0.000 0.749 119 L CB -0.372 41.139 42.059 -0.913 0.000 0.893 119 L HN 0.160 nan 8.230 nan 0.000 0.432 120 L N -1.269 119.957 121.223 0.006 0.000 2.093 120 L HA -0.152 4.202 4.340 0.023 0.000 0.208 120 L C 2.505 179.397 176.870 0.036 0.000 1.085 120 L CA 1.346 56.277 54.840 0.151 0.000 0.755 120 L CB -0.662 41.502 42.059 0.176 0.000 0.904 120 L HN 0.233 nan 8.230 nan 0.000 0.435 121 T N -1.740 112.733 114.554 -0.136 0.000 2.894 121 T HA -0.074 4.290 4.350 0.023 0.000 0.258 121 T C 1.532 176.249 174.700 0.027 0.000 1.043 121 T CA 1.140 63.167 62.100 -0.122 0.000 1.141 121 T CB -0.140 68.565 68.868 -0.271 0.000 0.873 121 T HN 0.325 nan 8.240 nan 0.000 0.449 122 Y N 0.592 120.922 120.300 0.049 0.000 2.503 122 Y HA 0.278 4.849 4.550 0.036 0.000 0.277 122 Y C 2.155 178.119 175.900 0.108 0.000 1.102 122 Y CA -0.303 57.834 58.100 0.061 0.000 1.261 122 Y CB 0.097 38.592 38.460 0.059 0.000 1.096 122 Y HN 0.113 nan 8.280 nan 0.000 0.546 123 N N 0.380 119.208 118.700 0.213 0.000 2.571 123 N HA 0.070 4.824 4.740 0.023 0.000 0.195 123 N C 1.891 177.353 175.510 -0.079 0.000 1.040 123 N CA 1.008 54.159 53.050 0.168 0.000 0.890 123 N CB -0.574 38.056 38.487 0.240 0.000 1.233 123 N HN 0.185 nan 8.380 nan 0.000 0.435 124 A N 1.706 124.460 122.820 -0.111 0.000 1.917 124 A HA -0.092 4.242 4.320 0.023 0.000 0.219 124 A C -0.374 177.093 177.584 -0.194 0.000 1.182 124 A CA 1.696 53.559 52.037 -0.289 0.000 0.633 124 A CB -1.597 17.463 19.000 0.099 0.000 0.819 124 A HN 0.221 nan 8.150 nan 0.000 0.448 125 P HA -0.142 nan 4.420 nan 0.000 0.218 125 P C 1.054 178.234 177.300 -0.199 0.000 1.149 125 P CA 1.301 64.311 63.100 -0.151 0.000 0.817 125 P CB -0.213 31.374 31.700 -0.189 0.000 0.785 126 H N -1.167 117.863 119.070 -0.067 0.000 2.389 126 H HA -0.045 4.525 4.556 0.024 0.000 0.299 126 H C 1.921 177.170 175.328 -0.132 0.000 1.081 126 H CA 0.981 56.984 56.048 -0.074 0.000 1.345 126 H CB -0.889 28.837 29.762 -0.060 0.000 1.393 126 H HN 0.071 nan 8.280 nan 0.000 0.520 127 L N 0.582 121.735 121.223 -0.116 0.000 2.046 127 L HA -0.156 4.198 4.340 0.023 0.000 0.208 127 L C 2.142 178.905 176.870 -0.178 0.000 1.077 127 L CA 1.345 56.072 54.840 -0.187 0.000 0.747 127 L CB -0.463 41.376 42.059 -0.368 0.000 0.896 127 L HN 0.040 nan 8.230 nan 0.000 0.432 128 M N -0.987 118.490 119.600 -0.205 0.000 2.117 128 M HA -0.172 4.322 4.480 0.023 0.000 0.262 128 M C 2.230 178.274 176.300 -0.427 0.000 1.065 128 M CA 1.452 56.543 55.300 -0.348 0.000 1.114 128 M CB -1.480 30.874 32.600 -0.410 0.000 1.361 128 M HN 0.343 nan 8.290 nan 0.000 0.408 129 Q N 0.620 120.301 119.800 -0.199 0.000 2.061 129 Q HA -0.174 4.180 4.340 0.023 0.000 0.204 129 Q C 1.743 177.719 176.000 -0.041 0.000 0.984 129 Q CA 1.539 57.330 55.803 -0.021 0.000 0.846 129 Q CB -0.640 28.148 28.738 0.082 0.000 0.902 129 Q HN 0.515 nan 8.270 nan 0.000 0.421 130 D N 0.457 120.825 120.400 -0.054 0.000 2.117 130 D HA -0.111 4.543 4.640 0.023 0.000 0.197 130 D C 2.179 178.442 176.300 -0.062 0.000 0.987 130 D CA 0.755 54.727 54.000 -0.045 0.000 0.829 130 D CB -0.252 40.515 40.800 -0.055 0.000 0.961 130 D HN 0.188 nan 8.370 nan 0.000 0.460 131 L N 0.580 121.714 121.223 -0.149 0.000 2.093 131 L HA -0.156 4.199 4.340 0.023 0.000 0.208 131 L C 2.216 178.990 176.870 -0.159 0.000 1.085 131 L CA 0.970 55.691 54.840 -0.197 0.000 0.755 131 L CB -0.259 41.555 42.059 -0.407 0.000 0.904 131 L HN -0.041 nan 8.230 nan 0.000 0.435 132 D N -0.332 119.962 120.400 -0.176 0.000 2.097 132 D HA -0.162 4.492 4.640 0.023 0.000 0.195 132 D C 2.033 178.313 176.300 -0.034 0.000 0.989 132 D CA 1.734 55.679 54.000 -0.091 0.000 0.827 132 D CB 0.103 40.924 40.800 0.035 0.000 0.966 132 D HN 0.150 nan 8.370 nan 0.000 0.456 133 T N -0.490 114.061 114.554 -0.005 0.000 2.746 133 T HA -0.196 4.168 4.350 0.023 0.000 0.267 133 T C 1.726 176.423 174.700 -0.004 0.000 1.039 133 T CA 1.302 63.404 62.100 0.003 0.000 1.142 133 T CB -0.605 68.274 68.868 0.019 0.000 0.866 133 T HN 0.275 nan 8.240 nan 0.000 0.444 134 Y N 1.593 121.832 120.300 -0.102 0.000 2.145 134 Y HA -0.109 4.456 4.550 0.024 0.000 0.286 134 Y C 2.153 177.981 175.900 -0.120 0.000 1.145 134 Y CA 1.005 59.038 58.100 -0.111 0.000 1.148 134 Y CB -0.567 37.818 38.460 -0.124 0.000 0.981 134 Y HN 0.102 nan 8.280 nan 0.000 0.507 135 L N 0.229 121.365 121.223 -0.144 0.000 2.017 135 L HA 0.078 4.432 4.340 0.023 0.000 0.208 135 L C 1.879 178.620 176.870 -0.215 0.000 1.073 135 L CA 1.922 56.632 54.840 -0.218 0.000 0.745 135 L CB -1.220 40.750 42.059 -0.148 0.000 0.894 135 L HN 0.615 nan 8.230 nan 0.000 0.432 136 G N -1.217 107.495 108.800 -0.146 0.000 2.561 136 G HA2 -0.355 3.619 3.960 0.023 0.000 0.289 136 G HA3 -0.355 3.619 3.960 0.023 0.000 0.289 136 G C 0.780 175.621 174.900 -0.099 0.000 1.169 136 G CA 0.197 45.229 45.100 -0.114 0.000 0.980 136 G HN 0.999 nan 8.290 nan 0.000 0.550 137 G N 0.369 109.111 108.800 -0.098 0.000 3.393 137 G HA2 0.493 4.467 3.960 0.023 0.000 0.255 137 G HA3 0.493 4.467 3.960 0.023 0.000 0.255 137 G C 0.721 175.562 174.900 -0.098 0.000 1.097 137 G CA 0.536 45.586 45.100 -0.085 0.000 0.780 137 G HN 0.682 nan 8.290 nan 0.000 0.540 138 R N 0.083 120.512 120.500 -0.118 0.000 2.637 138 R HA 0.291 4.645 4.340 0.023 0.000 0.269 138 R C 0.666 176.878 176.300 -0.147 0.000 1.089 138 R CA -0.240 55.791 56.100 -0.115 0.000 1.177 138 R CB 1.136 31.361 30.300 -0.125 0.000 1.091 138 R HN 0.168 nan 8.270 nan 0.000 0.540 139 E N 0.463 120.563 120.200 -0.168 0.000 2.076 139 E HA -0.088 4.277 4.350 0.023 0.000 0.190 139 E C -0.257 175.995 176.600 -0.580 0.000 0.979 139 E CA 1.142 57.298 56.400 -0.407 0.000 0.807 139 E CB 0.207 29.631 29.700 -0.460 0.000 0.761 139 E HN 0.373 nan 8.360 nan 0.000 0.454 140 W N -0.807 120.481 121.300 -0.020 0.000 2.902 140 W HA 0.352 5.025 4.660 0.022 0.000 0.346 140 W C 0.739 177.233 176.519 -0.043 0.000 1.139 140 W CA -0.803 56.537 57.345 -0.009 0.000 1.139 140 W CB 0.505 29.966 29.460 0.001 0.000 1.439 140 W HN -0.195 nan 8.180 nan 0.000 0.558 141 L N 1.156 122.524 121.223 0.242 0.000 2.079 141 L HA -0.084 4.270 4.340 0.023 0.000 0.210 141 L C 0.247 177.207 176.870 0.149 0.000 1.081 141 L CA 1.421 56.360 54.840 0.165 0.000 0.752 141 L CB -0.399 41.763 42.059 0.173 0.000 0.896 141 L HN 0.251 nan 8.230 nan 0.000 0.433 142 I N -1.010 119.637 120.570 0.129 0.000 2.466 142 I HA 0.548 4.732 4.170 0.023 0.000 0.289 142 I C 0.622 176.771 176.117 0.053 0.000 1.026 142 I CA -0.168 61.175 61.300 0.071 0.000 1.078 142 I CB 1.285 39.325 38.000 0.067 0.000 1.249 142 I HN 0.156 nan 8.210 nan 0.000 0.429 143 G N 5.349 114.164 108.800 0.025 0.000 2.569 143 G HA2 -0.276 3.698 3.960 0.023 0.000 0.259 143 G HA3 -0.276 3.698 3.960 0.023 0.000 0.259 143 G C 0.478 175.434 174.900 0.093 0.000 1.263 143 G CA 0.170 45.290 45.100 0.033 0.000 0.928 143 G HN 0.557 nan 8.290 nan 0.000 0.572 144 N N 0.674 119.427 118.700 0.089 0.000 2.299 144 N HA 0.224 4.978 4.740 0.023 0.000 0.187 144 N C 0.921 176.560 175.510 0.215 0.000 1.099 144 N CA 1.212 54.359 53.050 0.161 0.000 0.867 144 N CB 0.473 39.015 38.487 0.092 0.000 0.974 144 N HN 1.055 nan 8.380 nan 0.000 0.477 145 S N -1.413 114.263 115.700 -0.040 0.000 2.667 145 S HA 0.422 4.906 4.470 0.023 0.000 0.292 145 S C -0.262 173.716 174.600 -1.037 0.000 1.126 145 S CA -0.810 57.101 58.200 -0.481 0.000 0.881 145 S CB 2.047 65.086 63.200 -0.268 0.000 1.132 145 S HN -0.149 nan 8.310 nan 0.000 0.492 146 V N 2.371 121.299 119.914 -1.643 0.000 2.763 146 V HA 0.508 4.642 4.120 0.023 0.000 0.306 146 V C 0.326 175.988 176.094 -0.721 0.000 1.059 146 V CA 1.239 62.679 62.300 -1.434 0.000 1.138 146 V CB 0.583 31.571 31.823 -1.391 0.000 0.940 146 V HN 1.333 nan 8.190 nan 0.000 0.489 147 T N 4.077 118.315 114.554 -0.527 0.000 2.838 147 T HA 0.376 4.740 4.350 0.023 0.000 0.292 147 T C 0.663 175.064 174.700 -0.499 0.000 1.113 147 T CA -0.175 61.675 62.100 -0.416 0.000 1.008 147 T CB 1.327 70.050 68.868 -0.242 0.000 1.259 147 T HN 0.890 nan 8.240 nan 0.000 0.520 148 W N 0.363 121.327 121.300 -0.560 0.000 2.611 148 W HA 0.196 4.869 4.660 0.022 0.000 0.251 148 W C 1.430 177.872 176.519 -0.129 0.000 1.265 148 W CA 0.550 57.591 57.345 -0.506 0.000 1.295 148 W CB -1.609 27.642 29.460 -0.349 0.000 1.129 148 W HN 0.809 nan 8.180 nan 0.000 0.630 149 A N 1.802 124.311 122.820 -0.518 0.000 1.933 149 A HA -0.214 4.120 4.320 0.023 0.000 0.218 149 A C 1.854 179.485 177.584 0.077 0.000 1.175 149 A CA 1.928 53.776 52.037 -0.316 0.000 0.628 149 A CB -0.833 17.981 19.000 -0.309 0.000 0.814 149 A HN 0.191 nan 8.150 nan 0.000 0.444 150 D N -0.635 119.839 120.400 0.123 0.000 2.117 150 D HA -0.129 4.525 4.640 0.023 0.000 0.197 150 D C 1.634 178.269 176.300 0.559 0.000 0.987 150 D CA 1.058 55.293 54.000 0.392 0.000 0.829 150 D CB -0.356 40.713 40.800 0.448 0.000 0.961 150 D HN 0.390 nan 8.370 nan 0.000 0.460 151 F N 0.634 120.734 119.950 0.250 0.000 2.095 151 F HA -0.199 4.343 4.527 0.024 0.000 0.298 151 F C 2.419 178.319 175.800 0.168 0.000 1.104 151 F CA 0.419 58.575 58.000 0.259 0.000 1.232 151 F CB -1.352 37.810 39.000 0.271 0.000 0.987 151 F HN 0.005 nan 8.300 nan 0.000 0.475 152 Y N -0.321 120.127 120.300 0.246 0.000 2.224 152 Y HA -0.263 4.303 4.550 0.027 0.000 0.289 152 Y C 2.539 178.516 175.900 0.129 0.000 1.146 152 Y CA 1.414 59.578 58.100 0.107 0.000 1.182 152 Y CB -0.866 37.618 38.460 0.040 0.000 0.983 152 Y HN 0.287 nan 8.280 nan 0.000 0.524 153 W N 1.124 122.480 121.300 0.093 0.000 2.335 153 W HA -0.238 4.438 4.660 0.027 0.000 0.311 153 W C 2.014 178.547 176.519 0.025 0.000 1.213 153 W CA 2.035 59.398 57.345 0.031 0.000 1.274 153 W CB -0.369 29.140 29.460 0.082 0.000 1.148 153 W HN 0.137 nan 8.180 nan 0.000 0.498 154 E N 1.209 121.260 120.200 -0.247 0.000 2.051 154 E HA -0.237 4.127 4.350 0.023 0.000 0.192 154 E C 2.152 178.563 176.600 -0.315 0.000 0.991 154 E CA 2.004 58.201 56.400 -0.338 0.000 0.799 154 E CB -0.730 29.013 29.700 0.072 0.000 0.748 154 E HN 0.451 nan 8.360 nan 0.000 0.449 155 I N 0.278 120.691 120.570 -0.261 0.000 2.142 155 I HA -0.350 3.834 4.170 0.023 0.000 0.240 155 I C 2.819 178.743 176.117 -0.322 0.000 1.078 155 I CA 1.078 62.195 61.300 -0.306 0.000 1.343 155 I CB -0.402 37.369 38.000 -0.382 0.000 1.046 155 I HN 0.197 nan 8.210 nan 0.000 0.405 156 C N 0.564 119.616 119.300 -0.413 0.000 2.432 156 C HA -0.152 4.322 4.460 0.023 0.000 0.277 156 C C 3.347 178.174 174.990 -0.271 0.000 1.249 156 C CA 1.433 60.250 59.018 -0.335 0.000 1.725 156 C CB -1.153 26.395 27.740 -0.319 0.000 2.028 156 C HN 0.665 nan 8.230 nan 0.000 0.477 157 S N 0.224 115.625 115.700 -0.497 0.000 2.382 157 S HA -0.184 4.300 4.470 0.023 0.000 0.228 157 S C 1.574 175.997 174.600 -0.296 0.000 1.027 157 S CA 2.149 60.023 58.200 -0.544 0.000 0.991 157 S CB -1.036 61.416 63.200 -1.245 0.000 0.823 157 S HN 0.613 nan 8.310 nan 0.000 0.469 158 T N 2.289 116.682 114.554 -0.269 0.000 2.652 158 T HA -0.105 4.259 4.350 0.023 0.000 0.267 158 T C 1.996 176.643 174.700 -0.089 0.000 1.039 158 T CA 2.122 64.133 62.100 -0.148 0.000 1.153 158 T CB -1.058 67.744 68.868 -0.109 0.000 0.863 158 T HN 0.592 nan 8.240 nan 0.000 0.428 159 T N 2.299 116.811 114.554 -0.070 0.000 2.746 159 T HA 0.049 4.413 4.350 0.023 0.000 0.267 159 T C 1.995 176.779 174.700 0.140 0.000 1.039 159 T CA 0.841 62.959 62.100 0.030 0.000 1.142 159 T CB -0.442 68.454 68.868 0.047 0.000 0.866 159 T HN 0.245 nan 8.240 nan 0.000 0.444 160 L N 0.445 121.721 121.223 0.088 0.000 2.079 160 L HA -0.059 4.295 4.340 0.023 0.000 0.210 160 L C 2.415 179.385 176.870 0.167 0.000 1.081 160 L CA 1.133 56.069 54.840 0.161 0.000 0.752 160 L CB -0.597 41.543 42.059 0.135 0.000 0.896 160 L HN 0.266 nan 8.230 nan 0.000 0.433 161 L N -1.112 120.145 121.223 0.056 0.000 2.201 161 L HA -0.160 4.194 4.340 0.023 0.000 0.212 161 L C 2.473 179.338 176.870 -0.008 0.000 1.105 161 L CA 0.416 55.273 54.840 0.029 0.000 0.775 161 L CB -0.363 41.686 42.059 -0.016 0.000 0.913 161 L HN 0.062 nan 8.230 nan 0.000 0.440 162 V N -0.477 119.392 119.914 -0.075 0.000 2.332 162 V HA -0.297 3.837 4.120 0.023 0.000 0.248 162 V C 2.016 177.923 176.094 -0.311 0.000 1.055 162 V CA 2.063 64.206 62.300 -0.263 0.000 1.038 162 V CB -0.500 31.039 31.823 -0.473 0.000 0.651 162 V HN 0.310 nan 8.190 nan 0.000 0.450 163 F N -0.498 119.485 119.950 0.055 0.000 2.530 163 F HA 0.223 4.701 4.527 -0.082 0.000 0.292 163 F C 1.442 177.286 175.800 0.073 0.000 1.109 163 F CA 0.549 58.596 58.000 0.079 0.000 1.450 163 F CB 0.332 39.422 39.000 0.150 0.000 1.114 163 F HN -0.025 nan 8.300 nan 0.000 0.560 164 K N 0.562 121.098 120.400 0.227 0.000 2.827 164 K HA 0.266 4.600 4.320 0.023 0.000 0.186 164 K C -2.456 174.205 176.600 0.101 0.000 1.093 164 K CA -1.567 54.814 56.287 0.157 0.000 0.993 164 K CB 0.943 33.548 32.500 0.175 0.000 1.199 164 K HN -0.205 nan 8.250 nan 0.000 0.598 165 P HA -0.184 nan 4.420 nan 0.000 0.218 165 P C 0.364 177.695 177.300 0.051 0.000 1.146 165 P CA 1.199 64.324 63.100 0.041 0.000 0.813 165 P CB 0.160 31.874 31.700 0.022 0.000 0.778 166 D N -1.349 119.088 120.400 0.060 0.000 2.340 166 D HA -0.046 4.608 4.640 0.023 0.000 0.220 166 D C 1.637 177.987 176.300 0.083 0.000 1.039 166 D CA -0.043 53.994 54.000 0.061 0.000 0.866 166 D CB -0.978 39.852 40.800 0.050 0.000 0.913 166 D HN 0.020 nan 8.370 nan 0.000 0.523 167 L N 0.037 121.320 121.223 0.100 0.000 2.129 167 L HA -0.067 4.287 4.340 0.023 0.000 0.212 167 L C 1.699 178.679 176.870 0.183 0.000 1.087 167 L CA 1.636 56.553 54.840 0.128 0.000 0.757 167 L CB -0.180 41.957 42.059 0.130 0.000 0.896 167 L HN 0.158 nan 8.230 nan 0.000 0.434 168 L N -1.464 119.863 121.223 0.174 0.000 2.769 168 L HA 0.127 4.481 4.340 0.023 0.000 0.240 168 L C 1.210 178.177 176.870 0.160 0.000 1.163 168 L CA -0.303 54.678 54.840 0.235 0.000 0.962 168 L CB -0.271 41.922 42.059 0.223 0.000 1.258 168 L HN 0.056 nan 8.230 nan 0.000 0.513 169 D N 0.902 121.361 120.400 0.098 0.000 2.221 169 D HA -0.151 4.503 4.640 0.023 0.000 0.204 169 D C 1.299 177.590 176.300 -0.015 0.000 0.982 169 D CA 1.194 55.218 54.000 0.040 0.000 0.857 169 D CB 0.047 40.863 40.800 0.028 0.000 0.934 169 D HN 0.295 nan 8.370 nan 0.000 0.475 170 N N -0.034 118.617 118.700 -0.081 0.000 2.214 170 N HA -0.013 4.741 4.740 0.023 0.000 0.214 170 N C -0.273 174.915 175.510 -0.537 0.000 1.132 170 N CA 0.053 52.934 53.050 -0.281 0.000 0.856 170 N CB 0.576 38.874 38.487 -0.315 0.000 1.020 170 N HN 0.313 nan 8.380 nan 0.000 0.509 171 H N 0.343 119.432 119.070 0.032 0.000 2.379 171 H HA 0.200 4.769 4.556 0.022 0.000 0.229 171 H C -1.586 173.767 175.328 0.043 0.000 1.423 171 H CA -1.213 54.855 56.048 0.033 0.000 1.375 171 H CB 1.505 31.296 29.762 0.048 0.000 1.592 171 H HN 0.062 nan 8.280 nan 0.000 0.507 172 P HA -0.151 nan 4.420 nan 0.000 0.216 172 P C 1.425 178.766 177.300 0.068 0.000 1.150 172 P CA 0.957 64.094 63.100 0.062 0.000 0.837 172 P CB 0.453 32.165 31.700 0.021 0.000 0.786 173 R N -0.481 120.053 120.500 0.056 0.000 2.120 173 R HA 0.005 4.359 4.340 0.023 0.000 0.234 173 R C 2.588 178.913 176.300 0.042 0.000 1.123 173 R CA 0.934 57.049 56.100 0.024 0.000 0.975 173 R CB -0.755 29.542 30.300 -0.005 0.000 0.866 173 R HN 0.261 nan 8.270 nan 0.000 0.446 174 L N -0.047 121.233 121.223 0.096 0.000 2.179 174 L HA -0.085 4.269 4.340 0.023 0.000 0.208 174 L C 2.206 179.278 176.870 0.337 0.000 1.096 174 L CA 0.579 55.519 54.840 0.167 0.000 0.779 174 L CB -0.194 41.961 42.059 0.160 0.000 0.922 174 L HN 0.017 nan 8.230 nan 0.000 0.443 175 V N -0.565 119.488 119.914 0.232 0.000 2.358 175 V HA -0.243 3.891 4.120 0.023 0.000 0.246 175 V C 2.536 178.715 176.094 0.141 0.000 1.047 175 V CA 2.214 64.624 62.300 0.183 0.000 1.035 175 V CB -0.652 31.245 31.823 0.123 0.000 0.658 175 V HN 0.447 nan 8.190 nan 0.000 0.452 176 T N 0.634 115.246 114.554 0.097 0.000 2.746 176 T HA -0.187 4.178 4.350 0.023 0.000 0.267 176 T C 1.889 176.621 174.700 0.052 0.000 1.039 176 T CA 1.769 63.897 62.100 0.046 0.000 1.142 176 T CB -0.328 68.539 68.868 -0.003 0.000 0.866 176 T HN 0.290 nan 8.240 nan 0.000 0.444 177 L N 1.314 122.599 121.223 0.103 0.000 2.017 177 L HA 0.004 4.358 4.340 0.023 0.000 0.208 177 L C 2.444 179.483 176.870 0.282 0.000 1.073 177 L CA 1.679 56.605 54.840 0.145 0.000 0.745 177 L CB -0.530 41.629 42.059 0.167 0.000 0.894 177 L HN 0.063 nan 8.230 nan 0.000 0.432 178 R N -0.317 120.398 120.500 0.357 0.000 2.096 178 R HA -0.206 4.148 4.340 0.023 0.000 0.240 178 R C 2.296 178.690 176.300 0.156 0.000 1.139 178 R CA 2.087 58.319 56.100 0.221 0.000 0.952 178 R CB -0.376 29.989 30.300 0.109 0.000 0.854 178 R HN 0.394 nan 8.270 nan 0.000 0.436 179 K N 0.612 121.084 120.400 0.120 0.000 2.063 179 K HA -0.168 4.166 4.320 0.023 0.000 0.208 179 K C 2.079 178.738 176.600 0.099 0.000 1.048 179 K CA 1.482 57.820 56.287 0.086 0.000 0.928 179 K CB -0.069 32.465 32.500 0.057 0.000 0.713 179 K HN 0.136 nan 8.250 nan 0.000 0.442 180 K N 0.538 120.988 120.400 0.083 0.000 2.032 180 K HA -0.136 4.198 4.320 0.023 0.000 0.209 180 K C 2.108 178.873 176.600 0.274 0.000 1.048 180 K CA 1.409 57.746 56.287 0.084 0.000 0.927 180 K CB -0.183 32.211 32.500 -0.177 0.000 0.712 180 K HN -0.049 nan 8.250 nan 0.000 0.441 181 V N 1.683 121.807 119.914 0.349 0.000 2.295 181 V HA -0.271 3.864 4.120 0.023 0.000 0.246 181 V C 2.082 178.328 176.094 0.253 0.000 1.049 181 V CA 1.762 64.323 62.300 0.434 0.000 1.024 181 V CB -0.493 31.610 31.823 0.467 0.000 0.648 181 V HN 0.365 nan 8.190 nan 0.000 0.447 182 Q N -0.237 119.667 119.800 0.172 0.000 2.364 182 Q HA -0.038 4.316 4.340 0.023 0.000 0.207 182 Q C 2.136 178.187 176.000 0.084 0.000 0.970 182 Q CA 1.338 57.196 55.803 0.091 0.000 0.888 182 Q CB -0.295 28.482 28.738 0.066 0.000 0.951 182 Q HN 0.685 nan 8.270 nan 0.000 0.469 183 A N 0.491 123.387 122.820 0.126 0.000 2.132 183 A HA 0.088 4.422 4.320 0.023 0.000 0.213 183 A C 0.864 178.535 177.584 0.146 0.000 1.154 183 A CA -0.196 51.911 52.037 0.116 0.000 0.753 183 A CB -0.021 19.046 19.000 0.112 0.000 0.826 183 A HN 0.224 nan 8.150 nan 0.000 0.469 184 I N 1.136 121.828 120.570 0.204 0.000 2.741 184 I HA -0.019 4.165 4.170 0.023 0.000 0.288 184 I C -1.388 174.819 176.117 0.151 0.000 1.192 184 I CA -1.142 60.299 61.300 0.236 0.000 1.426 184 I CB 0.815 39.021 38.000 0.343 0.000 1.367 184 I HN 0.106 nan 8.210 nan 0.000 0.563 185 P HA -0.276 nan 4.420 nan 0.000 0.215 185 P C 1.416 178.753 177.300 0.062 0.000 1.163 185 P CA 1.782 64.927 63.100 0.075 0.000 0.894 185 P CB 0.173 31.907 31.700 0.057 0.000 0.791 186 A N -0.922 121.937 122.820 0.066 0.000 1.940 186 A HA -0.172 4.162 4.320 0.023 0.000 0.219 186 A C 2.344 179.957 177.584 0.048 0.000 1.176 186 A CA 1.977 54.049 52.037 0.057 0.000 0.631 186 A CB -1.703 17.321 19.000 0.040 0.000 0.814 186 A HN 0.059 nan 8.150 nan 0.000 0.446 187 V N -0.307 119.611 119.914 0.006 0.000 2.323 187 V HA -0.193 3.941 4.120 0.023 0.000 0.244 187 V C 3.057 179.096 176.094 -0.092 0.000 1.041 187 V CA 1.761 63.959 62.300 -0.171 0.000 1.025 187 V CB -1.301 30.364 31.823 -0.263 0.000 0.656 187 V HN 0.613 nan 8.190 nan 0.000 0.451 188 A N 0.845 123.654 122.820 -0.019 0.000 1.892 188 A HA -0.281 4.053 4.320 0.023 0.000 0.218 188 A C 2.048 179.625 177.584 -0.011 0.000 1.188 188 A CA 2.373 54.404 52.037 -0.010 0.000 0.631 188 A CB -0.797 18.215 19.000 0.020 0.000 0.822 188 A HN 0.603 nan 8.150 nan 0.000 0.447 189 N N -1.075 117.640 118.700 0.025 0.000 2.120 189 N HA -0.177 4.577 4.740 0.023 0.000 0.188 189 N C 1.560 177.112 175.510 0.070 0.000 1.024 189 N CA 1.424 54.500 53.050 0.044 0.000 0.852 189 N CB -0.561 37.967 38.487 0.069 0.000 1.003 189 N HN 0.845 nan 8.380 nan 0.000 0.424 190 W N 1.707 122.951 121.300 -0.093 0.000 2.381 190 W HA -0.006 4.668 4.660 0.023 0.000 0.301 190 W C 1.587 178.050 176.519 -0.093 0.000 1.205 190 W CA 0.603 57.892 57.345 -0.093 0.000 1.285 190 W CB -0.236 29.134 29.460 -0.150 0.000 1.133 190 W HN -0.030 nan 8.180 nan 0.000 0.521 191 I N 1.239 121.647 120.570 -0.270 0.000 2.286 191 I HA -0.342 3.842 4.170 0.023 0.000 0.248 191 I C 2.436 178.386 176.117 -0.279 0.000 1.115 191 I CA 1.657 62.770 61.300 -0.311 0.000 1.392 191 I CB -0.560 37.351 38.000 -0.150 0.000 1.065 191 I HN -0.096 nan 8.210 nan 0.000 0.418 192 K N 1.819 122.104 120.400 -0.191 0.000 2.025 192 K HA -0.176 4.158 4.320 0.023 0.000 0.207 192 K C 2.147 178.632 176.600 -0.191 0.000 1.049 192 K CA 1.523 57.722 56.287 -0.146 0.000 0.933 192 K CB -0.113 32.339 32.500 -0.081 0.000 0.714 192 K HN 0.355 nan 8.250 nan 0.000 0.438 193 R N 0.854 121.212 120.500 -0.236 0.000 2.246 193 R HA 0.068 4.422 4.340 0.023 0.000 0.199 193 R C 0.378 176.434 176.300 -0.407 0.000 0.984 193 R CA -0.151 55.808 56.100 -0.235 0.000 1.015 193 R CB -0.467 29.772 30.300 -0.102 0.000 0.930 193 R HN 0.066 nan 8.270 nan 0.000 0.475 194 R N 1.783 121.815 120.500 -0.780 0.000 2.734 194 R HA 0.228 4.582 4.340 0.023 0.000 0.266 194 R C -2.302 173.755 176.300 -0.404 0.000 1.044 194 R CA -1.659 53.873 56.100 -0.946 0.000 1.128 194 R CB -0.458 28.994 30.300 -1.413 0.000 1.010 194 R HN -0.103 nan 8.270 nan 0.000 0.461 195 P HA -0.054 nan 4.420 nan 0.000 0.264 195 P C -0.950 176.288 177.300 -0.104 0.000 1.193 195 P CA 0.355 63.392 63.100 -0.105 0.000 0.763 195 P CB 0.526 32.214 31.700 -0.019 0.000 0.810 196 Q N 2.236 121.983 119.800 -0.088 0.000 2.377 196 Q HA 0.281 4.635 4.340 0.023 0.000 0.249 196 Q C 0.404 176.373 176.000 -0.051 0.000 1.005 196 Q CA 0.094 55.850 55.803 -0.078 0.000 0.912 196 Q CB 0.520 29.209 28.738 -0.081 0.000 1.223 196 Q HN 0.487 nan 8.270 nan 0.000 0.459 197 T N -2.070 112.460 114.554 -0.040 0.000 2.916 197 T HA 0.390 4.754 4.350 0.023 0.000 0.292 197 T C 0.892 175.567 174.700 -0.042 0.000 1.064 197 T CA -0.918 61.163 62.100 -0.031 0.000 1.011 197 T CB 2.320 71.183 68.868 -0.007 0.000 1.152 197 T HN 0.436 nan 8.240 nan 0.000 0.510 198 K N -0.088 120.283 120.400 -0.049 0.000 2.025 198 K HA 0.127 4.462 4.320 0.023 0.000 0.207 198 K C 0.436 176.999 176.600 -0.062 0.000 1.049 198 K CA 0.858 57.100 56.287 -0.074 0.000 0.933 198 K CB -0.148 32.303 32.500 -0.080 0.000 0.714 198 K HN 0.598 nan 8.250 nan 0.000 0.438 199 L N 0.000 121.210 121.223 -0.022 0.000 2.949 199 L HA 0.000 4.354 4.340 0.023 0.000 0.249 199 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 199 L CB 0.000 42.079 42.059 0.033 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502