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 1fio_1_A DATA FIRST_RESID 30 DATA SEQUENCE MHDFVGFMNK ISQINRDLDK YDHTINQVDS LHKRLLTEVN EEQASHLRHS DATA SEQUENCE LDNFVAQATD LQFKLKNEIK SAQRDGIHDT NKQAQAENSR QRFLKLIQDY DATA SEQUENCE RIVDSNYKEE NKEQAKRQYM IIQPEATEDE VEAAISDVGG QQIFSQALLX DATA SEQUENCE XXXXXEAKTA LAEVQARHQE LLKLEKSMAE LTQLFNDMEE LVIEQQ 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 30 M HA 0.000 nan 4.480 nan 0.000 0.227 30 M C 0.000 176.394 176.300 0.157 0.000 1.140 30 M CA 0.000 55.384 55.300 0.140 0.000 0.988 30 M CB 0.000 32.678 32.600 0.130 0.000 1.302 31 H N -0.551 118.563 119.070 0.074 0.000 2.489 31 H HA -0.035 4.520 4.556 -0.001 0.000 0.295 31 H C 0.451 175.832 175.328 0.088 0.000 1.082 31 H CA 1.618 57.707 56.048 0.069 0.000 1.295 31 H CB -0.529 29.260 29.762 0.045 0.000 1.380 31 H HN 0.401 nan 8.280 nan 0.000 0.548 32 D N -0.460 119.703 120.400 -0.395 0.000 2.355 32 D HA -0.010 4.630 4.640 -0.001 0.000 0.218 32 D C 1.062 177.413 176.300 0.086 0.000 1.004 32 D CA 0.289 54.161 54.000 -0.214 0.000 0.880 32 D CB -0.143 40.491 40.800 -0.276 0.000 0.911 32 D HN 0.344 nan 8.370 nan 0.000 0.528 33 F N -0.221 119.695 119.950 -0.057 0.000 2.778 33 F HA 0.114 4.640 4.527 -0.000 0.000 0.314 33 F C 1.768 177.618 175.800 0.084 0.000 1.073 33 F CA -0.046 57.966 58.000 0.020 0.000 1.218 33 F CB -0.016 38.988 39.000 0.006 0.000 1.037 33 F HN -0.278 nan 8.300 nan 0.000 0.594 34 V N 0.224 120.217 119.914 0.131 0.000 2.332 34 V HA -0.177 3.943 4.120 -0.001 0.000 0.248 34 V C 2.398 178.478 176.094 -0.022 0.000 1.055 34 V CA 2.535 64.864 62.300 0.047 0.000 1.038 34 V CB -1.003 30.866 31.823 0.078 0.000 0.651 34 V HN 0.423 nan 8.190 nan 0.000 0.450 35 G N -1.224 107.580 108.800 0.007 0.000 2.446 35 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.217 35 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.217 35 G C 1.549 176.417 174.900 -0.053 0.000 1.168 35 G CA 1.150 46.244 45.100 -0.010 0.000 0.771 35 G HN 0.561 nan 8.290 nan 0.000 0.551 36 F N 0.880 120.696 119.950 -0.223 0.000 2.102 36 F HA -0.024 4.503 4.527 -0.000 0.000 0.298 36 F C 2.640 178.244 175.800 -0.328 0.000 1.105 36 F CA 1.463 59.290 58.000 -0.289 0.000 1.239 36 F CB 0.009 38.765 39.000 -0.406 0.000 0.991 36 F HN -0.008 nan 8.300 nan 0.000 0.474 37 M N 0.299 119.677 119.600 -0.369 0.000 2.213 37 M HA -0.199 4.280 4.480 -0.001 0.000 0.263 37 M C 1.788 177.926 176.300 -0.270 0.000 1.062 37 M CA 1.402 56.494 55.300 -0.346 0.000 1.105 37 M CB -1.827 30.640 32.600 -0.223 0.000 1.385 37 M HN 0.307 nan 8.290 nan 0.000 0.417 38 N N -0.066 118.509 118.700 -0.207 0.000 2.188 38 N HA -0.132 4.608 4.740 -0.001 0.000 0.184 38 N C 1.610 176.998 175.510 -0.204 0.000 1.018 38 N CA 0.812 53.768 53.050 -0.156 0.000 0.858 38 N CB 0.109 38.536 38.487 -0.100 0.000 0.989 38 N HN 0.389 nan 8.380 nan 0.000 0.426 39 K N 0.778 121.008 120.400 -0.284 0.000 2.025 39 K HA -0.065 4.255 4.320 -0.001 0.000 0.207 39 K C 1.848 178.235 176.600 -0.355 0.000 1.049 39 K CA 0.823 56.924 56.287 -0.310 0.000 0.933 39 K CB -0.086 32.192 32.500 -0.371 0.000 0.714 39 K HN 0.171 nan 8.250 nan 0.000 0.438 40 I N 1.660 121.932 120.570 -0.496 0.000 2.226 40 I HA -0.223 3.946 4.170 -0.001 0.000 0.245 40 I C 2.264 178.240 176.117 -0.235 0.000 1.100 40 I CA 1.355 62.415 61.300 -0.400 0.000 1.374 40 I CB -1.169 36.565 38.000 -0.444 0.000 1.057 40 I HN 0.061 nan 8.210 nan 0.000 0.413 41 S N 0.322 115.902 115.700 -0.200 0.000 2.368 41 S HA -0.250 4.220 4.470 -0.001 0.000 0.225 41 S C 1.898 176.427 174.600 -0.118 0.000 1.030 41 S CA 1.468 59.590 58.200 -0.129 0.000 0.999 41 S CB -0.253 62.885 63.200 -0.104 0.000 0.844 41 S HN 0.418 nan 8.310 nan 0.000 0.459 42 Q N 1.338 121.056 119.800 -0.136 0.000 2.084 42 Q HA 0.026 4.366 4.340 -0.001 0.000 0.202 42 Q C 1.869 177.791 176.000 -0.129 0.000 0.978 42 Q CA 1.476 57.209 55.803 -0.118 0.000 0.844 42 Q CB -0.559 28.106 28.738 -0.121 0.000 0.898 42 Q HN 0.571 nan 8.270 nan 0.000 0.426 43 I N 0.372 120.843 120.570 -0.164 0.000 2.163 43 I HA -0.340 3.830 4.170 -0.001 0.000 0.243 43 I C 1.784 177.816 176.117 -0.141 0.000 1.085 43 I CA 1.753 62.945 61.300 -0.181 0.000 1.347 43 I CB -0.363 37.511 38.000 -0.209 0.000 1.044 43 I HN 0.354 nan 8.210 nan 0.000 0.408 44 N N -0.126 118.507 118.700 -0.112 0.000 2.309 44 N HA -0.169 4.571 4.740 -0.001 0.000 0.182 44 N C 1.957 177.440 175.510 -0.045 0.000 1.018 44 N CA 0.449 53.459 53.050 -0.067 0.000 0.876 44 N CB -0.058 38.395 38.487 -0.056 0.000 0.972 44 N HN 0.263 nan 8.380 nan 0.000 0.434 45 R N 1.031 121.497 120.500 -0.057 0.000 2.073 45 R HA -0.083 4.257 4.340 -0.001 0.000 0.229 45 R C 0.974 177.258 176.300 -0.027 0.000 1.120 45 R CA 1.307 57.383 56.100 -0.039 0.000 0.967 45 R CB 0.129 30.400 30.300 -0.048 0.000 0.862 45 R HN 0.165 nan 8.270 nan 0.000 0.436 46 D N 0.560 120.929 120.400 -0.052 0.000 2.178 46 D HA -0.143 4.497 4.640 -0.001 0.000 0.202 46 D C 1.929 178.229 176.300 -0.001 0.000 0.974 46 D CA 0.919 54.891 54.000 -0.047 0.000 0.841 46 D CB -0.047 40.683 40.800 -0.116 0.000 0.953 46 D HN 0.271 nan 8.370 nan 0.000 0.478 47 L N 0.892 122.108 121.223 -0.013 0.000 2.056 47 L HA -0.159 4.181 4.340 -0.001 0.000 0.207 47 L C 1.981 178.931 176.870 0.133 0.000 1.078 47 L CA 0.983 55.873 54.840 0.082 0.000 0.749 47 L CB -0.298 41.792 42.059 0.053 0.000 0.901 47 L HN -0.086 nan 8.230 nan 0.000 0.433 48 D N 0.154 120.596 120.400 0.071 0.000 2.123 48 D HA -0.217 4.423 4.640 -0.001 0.000 0.196 48 D C 2.096 178.456 176.300 0.099 0.000 0.992 48 D CA 1.248 55.288 54.000 0.066 0.000 0.833 48 D CB -0.047 40.768 40.800 0.026 0.000 0.954 48 D HN 0.084 nan 8.370 nan 0.000 0.455 49 K N 0.079 120.539 120.400 0.100 0.000 2.057 49 K HA -0.171 4.149 4.320 -0.001 0.000 0.207 49 K C 2.104 178.835 176.600 0.218 0.000 1.049 49 K CA 0.783 57.152 56.287 0.137 0.000 0.931 49 K CB -0.695 31.864 32.500 0.098 0.000 0.714 49 K HN 0.081 nan 8.250 nan 0.000 0.440 50 Y N 1.530 121.863 120.300 0.056 0.000 2.145 50 Y HA -0.207 4.342 4.550 -0.001 0.000 0.286 50 Y C 1.982 177.893 175.900 0.019 0.000 1.145 50 Y CA 2.163 60.295 58.100 0.053 0.000 1.148 50 Y CB -0.844 37.668 38.460 0.087 0.000 0.981 50 Y HN 0.290 nan 8.280 nan 0.000 0.507 51 D N -1.116 119.313 120.400 0.048 0.000 2.116 51 D HA -0.272 4.367 4.640 -0.001 0.000 0.193 51 D C 2.161 178.398 176.300 -0.104 0.000 0.998 51 D CA 2.011 55.967 54.000 -0.074 0.000 0.836 51 D CB -0.528 40.285 40.800 0.022 0.000 0.951 51 D HN 0.590 nan 8.370 nan 0.000 0.449 52 H N -0.798 118.219 119.070 -0.089 0.000 2.353 52 H HA -0.047 4.509 4.556 -0.000 0.000 0.300 52 H C 1.828 177.048 175.328 -0.179 0.000 1.090 52 H CA 2.490 58.475 56.048 -0.105 0.000 1.327 52 H CB -0.343 29.398 29.762 -0.035 0.000 1.383 52 H HN 0.045 nan 8.280 nan 0.000 0.508 53 T N 0.730 115.193 114.554 -0.152 0.000 2.746 53 T HA -0.118 4.231 4.350 -0.001 0.000 0.267 53 T C 2.172 176.575 174.700 -0.495 0.000 1.039 53 T CA 1.629 63.597 62.100 -0.220 0.000 1.142 53 T CB -0.250 68.639 68.868 0.036 0.000 0.866 53 T HN 0.319 nan 8.240 nan 0.000 0.444 54 I N 1.401 121.633 120.570 -0.563 0.000 2.286 54 I HA -0.188 3.982 4.170 -0.001 0.000 0.248 54 I C 2.297 178.105 176.117 -0.515 0.000 1.115 54 I CA 1.094 61.989 61.300 -0.674 0.000 1.392 54 I CB -0.434 37.167 38.000 -0.665 0.000 1.065 54 I HN 0.180 nan 8.210 nan 0.000 0.418 55 N N 0.327 118.753 118.700 -0.457 0.000 2.142 55 N HA -0.173 4.567 4.740 -0.001 0.000 0.186 55 N C 1.875 177.080 175.510 -0.509 0.000 1.023 55 N CA 0.966 53.776 53.050 -0.400 0.000 0.852 55 N CB -0.145 38.145 38.487 -0.328 0.000 0.998 55 N HN 0.265 nan 8.380 nan 0.000 0.424 56 Q N 0.240 119.593 119.800 -0.745 0.000 2.084 56 Q HA -0.038 4.302 4.340 -0.001 0.000 0.202 56 Q C 2.168 177.712 176.000 -0.760 0.000 0.978 56 Q CA 0.753 55.999 55.803 -0.928 0.000 0.844 56 Q CB -0.695 26.964 28.738 -1.799 0.000 0.898 56 Q HN 0.245 nan 8.270 nan 0.000 0.426 57 V N 1.642 121.132 119.914 -0.706 0.000 2.255 57 V HA -0.268 3.852 4.120 -0.001 0.000 0.247 57 V C 2.106 177.742 176.094 -0.764 0.000 1.051 57 V CA 2.199 64.113 62.300 -0.644 0.000 1.018 57 V CB -0.639 30.861 31.823 -0.540 0.000 0.641 57 V HN 0.323 nan 8.190 nan 0.000 0.445 58 D N -0.483 119.595 120.400 -0.537 0.000 2.123 58 D HA -0.182 4.458 4.640 -0.001 0.000 0.196 58 D C 2.409 178.557 176.300 -0.254 0.000 0.992 58 D CA 1.691 55.488 54.000 -0.339 0.000 0.833 58 D CB -0.187 40.496 40.800 -0.196 0.000 0.954 58 D HN 0.349 nan 8.370 nan 0.000 0.455 59 S N -1.093 114.438 115.700 -0.281 0.000 2.356 59 S HA -0.094 4.375 4.470 -0.001 0.000 0.223 59 S C 2.146 176.649 174.600 -0.162 0.000 1.032 59 S CA 0.956 59.037 58.200 -0.199 0.000 1.005 59 S CB -0.410 62.653 63.200 -0.229 0.000 0.867 59 S HN 0.343 nan 8.310 nan 0.000 0.449 60 L N 0.321 121.407 121.223 -0.229 0.000 2.093 60 L HA -0.083 4.257 4.340 -0.001 0.000 0.208 60 L C 2.469 179.296 176.870 -0.071 0.000 1.085 60 L CA 1.579 56.337 54.840 -0.135 0.000 0.755 60 L CB -0.722 41.255 42.059 -0.138 0.000 0.904 60 L HN 0.489 nan 8.230 nan 0.000 0.435 61 H N 0.010 118.926 119.070 -0.257 0.000 2.319 61 H HA -0.186 4.370 4.556 -0.000 0.000 0.299 61 H C 2.282 177.574 175.328 -0.059 0.000 1.092 61 H CA 1.300 57.117 56.048 -0.385 0.000 1.302 61 H CB 0.144 29.578 29.762 -0.547 0.000 1.373 61 H HN 0.253 nan 8.280 nan 0.000 0.497 62 K N 0.532 120.987 120.400 0.091 0.000 2.057 62 K HA -0.131 4.188 4.320 -0.001 0.000 0.207 62 K C 2.348 178.986 176.600 0.062 0.000 1.049 62 K CA 1.049 57.383 56.287 0.078 0.000 0.931 62 K CB -0.049 32.469 32.500 0.030 0.000 0.714 62 K HN 0.227 nan 8.250 nan 0.000 0.440 63 R N 0.696 121.217 120.500 0.035 0.000 2.092 63 R HA -0.029 4.311 4.340 -0.001 0.000 0.231 63 R C 2.319 178.652 176.300 0.056 0.000 1.119 63 R CA 0.940 57.060 56.100 0.033 0.000 0.970 63 R CB -0.258 30.051 30.300 0.015 0.000 0.864 63 R HN 0.149 nan 8.270 nan 0.000 0.440 64 L N 0.602 121.874 121.223 0.082 0.000 2.131 64 L HA -0.166 4.174 4.340 -0.001 0.000 0.210 64 L C 2.033 178.974 176.870 0.119 0.000 1.092 64 L CA 0.995 55.901 54.840 0.109 0.000 0.759 64 L CB -0.211 41.945 42.059 0.162 0.000 0.903 64 L HN 0.236 nan 8.230 nan 0.000 0.435 65 L N -1.161 120.144 121.223 0.138 0.000 2.465 65 L HA -0.104 4.236 4.340 -0.001 0.000 0.224 65 L C 1.884 178.788 176.870 0.057 0.000 1.145 65 L CA 0.802 55.703 54.840 0.102 0.000 0.834 65 L CB -0.422 41.706 42.059 0.114 0.000 0.944 65 L HN 0.262 nan 8.230 nan 0.000 0.451 66 T N -2.927 111.658 114.554 0.052 0.000 2.999 66 T HA 0.023 4.372 4.350 -0.001 0.000 0.247 66 T C 0.544 175.261 174.700 0.028 0.000 1.012 66 T CA -0.297 61.824 62.100 0.034 0.000 1.048 66 T CB 0.290 69.176 68.868 0.029 0.000 1.020 66 T HN -0.010 nan 8.240 nan 0.000 0.478 67 E N 2.791 123.010 120.200 0.032 0.000 2.558 67 E HA 0.044 4.393 4.350 -0.001 0.000 0.255 67 E C 1.035 177.646 176.600 0.019 0.000 0.968 67 E CA -0.024 56.392 56.400 0.026 0.000 0.939 67 E CB 0.719 30.435 29.700 0.028 0.000 0.921 67 E HN 0.232 nan 8.360 nan 0.000 0.477 68 V N 1.754 121.677 119.914 0.015 0.000 3.379 68 V HA 0.209 4.328 4.120 -0.001 0.000 0.249 68 V C 0.844 176.942 176.094 0.007 0.000 1.184 68 V CA 0.127 62.433 62.300 0.010 0.000 1.106 68 V CB -0.176 31.652 31.823 0.009 0.000 0.826 68 V HN 0.581 nan 8.190 nan 0.000 0.465 69 N N 2.071 120.776 118.700 0.009 0.000 2.405 69 N HA 0.017 4.756 4.740 -0.001 0.000 0.260 69 N C 0.975 176.484 175.510 -0.002 0.000 1.152 69 N CA 0.381 53.436 53.050 0.008 0.000 0.948 69 N CB 1.667 40.164 38.487 0.016 0.000 1.111 69 N HN 0.482 nan 8.380 nan 0.000 0.485 70 E N 3.123 123.316 120.200 -0.010 0.000 2.118 70 E HA -0.208 4.141 4.350 -0.001 0.000 0.195 70 E C 1.207 177.774 176.600 -0.054 0.000 0.992 70 E CA 1.374 57.757 56.400 -0.029 0.000 0.804 70 E CB 0.019 29.704 29.700 -0.025 0.000 0.741 70 E HN 0.612 nan 8.360 nan 0.000 0.458 71 E N 0.180 120.361 120.200 -0.032 0.000 2.058 71 E HA -0.243 4.106 4.350 -0.001 0.000 0.194 71 E C 1.966 178.547 176.600 -0.031 0.000 0.997 71 E CA 1.652 58.031 56.400 -0.036 0.000 0.801 71 E CB -0.173 29.540 29.700 0.022 0.000 0.746 71 E HN 0.291 nan 8.360 nan 0.000 0.450 72 Q N 0.166 119.983 119.800 0.030 0.000 2.123 72 Q HA 0.052 4.391 4.340 -0.001 0.000 0.199 72 Q C 1.864 177.873 176.000 0.015 0.000 0.966 72 Q CA 1.763 57.615 55.803 0.081 0.000 0.845 72 Q CB -0.461 28.317 28.738 0.067 0.000 0.907 72 Q HN 0.245 nan 8.270 nan 0.000 0.439 73 A N 0.016 122.818 122.820 -0.030 0.000 1.933 73 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 73 A C 2.242 179.751 177.584 -0.125 0.000 1.175 73 A CA 2.000 54.011 52.037 -0.043 0.000 0.628 73 A CB -1.004 17.979 19.000 -0.029 0.000 0.814 73 A HN 0.592 nan 8.150 nan 0.000 0.444 74 S N -0.793 114.759 115.700 -0.248 0.000 2.399 74 S HA -0.219 4.251 4.470 -0.001 0.000 0.231 74 S C 1.796 175.917 174.600 -0.799 0.000 1.022 74 S CA 1.377 59.294 58.200 -0.471 0.000 0.983 74 S CB -0.784 62.109 63.200 -0.512 0.000 0.803 74 S HN 0.702 nan 8.310 nan 0.000 0.480 75 H N 1.205 120.065 119.070 -0.350 0.000 2.448 75 H HA 0.280 4.836 4.556 -0.000 0.000 0.292 75 H C 2.128 177.410 175.328 -0.076 0.000 1.035 75 H CA 0.988 56.895 56.048 -0.235 0.000 1.349 75 H CB -0.286 29.456 29.762 -0.033 0.000 1.425 75 H HN 0.370 nan 8.280 nan 0.000 0.539 76 L N 0.425 121.673 121.223 0.041 0.000 2.046 76 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 76 L C 2.670 179.581 176.870 0.069 0.000 1.077 76 L CA 1.138 56.018 54.840 0.067 0.000 0.747 76 L CB -0.228 41.859 42.059 0.047 0.000 0.896 76 L HN 0.158 nan 8.230 nan 0.000 0.432 77 R N -1.089 119.416 120.500 0.009 0.000 2.115 77 R HA -0.131 4.208 4.340 -0.001 0.000 0.230 77 R C 2.099 178.488 176.300 0.149 0.000 1.111 77 R CA 1.129 57.264 56.100 0.059 0.000 0.976 77 R CB -0.511 29.800 30.300 0.018 0.000 0.870 77 R HN 0.562 nan 8.270 nan 0.000 0.445 78 H N -0.304 118.811 119.070 0.074 0.000 2.321 78 H HA -0.030 4.526 4.556 -0.001 0.000 0.300 78 H C 2.246 177.613 175.328 0.065 0.000 1.087 78 H CA 1.215 57.305 56.048 0.070 0.000 1.319 78 H CB 0.221 30.045 29.762 0.103 0.000 1.379 78 H HN 0.116 nan 8.280 nan 0.000 0.501 79 S N 0.782 116.620 115.700 0.229 0.000 2.368 79 S HA -0.131 4.339 4.470 -0.001 0.000 0.224 79 S C 2.120 176.871 174.600 0.253 0.000 1.029 79 S CA 0.846 59.160 58.200 0.189 0.000 0.988 79 S CB -0.277 63.075 63.200 0.254 0.000 0.838 79 S HN 0.179 nan 8.310 nan 0.000 0.462 80 L N 2.701 124.055 121.223 0.218 0.000 1.989 80 L HA -0.167 4.173 4.340 -0.001 0.000 0.211 80 L C 1.612 178.587 176.870 0.175 0.000 1.071 80 L CA 2.004 56.956 54.840 0.186 0.000 0.749 80 L CB -0.983 41.143 42.059 0.113 0.000 0.890 80 L HN 0.101 nan 8.230 nan 0.000 0.431 81 D N -0.305 120.181 120.400 0.143 0.000 2.133 81 D HA -0.196 4.443 4.640 -0.001 0.000 0.195 81 D C 1.943 178.290 176.300 0.078 0.000 0.997 81 D CA 1.351 55.419 54.000 0.114 0.000 0.840 81 D CB -0.360 40.502 40.800 0.103 0.000 0.947 81 D HN 0.454 nan 8.370 nan 0.000 0.452 82 N N 0.112 118.830 118.700 0.030 0.000 2.084 82 N HA -0.126 4.614 4.740 -0.001 0.000 0.190 82 N C 1.966 177.417 175.510 -0.098 0.000 1.030 82 N CA 0.666 53.666 53.050 -0.083 0.000 0.849 82 N CB -0.646 37.716 38.487 -0.208 0.000 1.012 82 N HN 0.252 nan 8.380 nan 0.000 0.423 83 F N 1.030 120.986 119.950 0.009 0.000 2.171 83 F HA -0.102 4.424 4.527 -0.001 0.000 0.300 83 F C 2.403 178.206 175.800 0.006 0.000 1.090 83 F CA 0.488 58.477 58.000 -0.017 0.000 1.293 83 F CB -0.292 38.657 39.000 -0.085 0.000 1.013 83 F HN -0.170 nan 8.300 nan 0.000 0.486 84 V N -0.232 119.811 119.914 0.215 0.000 2.427 84 V HA -0.303 3.817 4.120 -0.001 0.000 0.248 84 V C 2.501 178.709 176.094 0.190 0.000 1.051 84 V CA 1.749 64.180 62.300 0.218 0.000 1.048 84 V CB -1.182 30.765 31.823 0.206 0.000 0.666 84 V HN 0.365 nan 8.190 nan 0.000 0.456 85 A N -0.376 122.517 122.820 0.123 0.000 1.930 85 A HA -0.280 4.040 4.320 -0.001 0.000 0.217 85 A C 2.184 179.827 177.584 0.098 0.000 1.175 85 A CA 2.032 54.122 52.037 0.089 0.000 0.627 85 A CB -0.503 18.520 19.000 0.039 0.000 0.815 85 A HN 0.553 nan 8.150 nan 0.000 0.443 86 Q N 0.039 119.894 119.800 0.092 0.000 2.084 86 Q HA -0.074 4.265 4.340 -0.001 0.000 0.202 86 Q C 2.015 178.124 176.000 0.181 0.000 0.978 86 Q CA 2.316 58.182 55.803 0.105 0.000 0.844 86 Q CB -0.565 28.228 28.738 0.092 0.000 0.898 86 Q HN 0.544 nan 8.270 nan 0.000 0.426 87 A N -0.714 122.245 122.820 0.231 0.000 1.902 87 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 87 A C 2.314 180.120 177.584 0.370 0.000 1.181 87 A CA 1.889 54.138 52.037 0.354 0.000 0.623 87 A CB -1.070 18.096 19.000 0.278 0.000 0.818 87 A HN 0.503 nan 8.150 nan 0.000 0.443 88 T N 0.341 115.066 114.554 0.286 0.000 2.720 88 T HA -0.132 4.218 4.350 -0.001 0.000 0.268 88 T C 1.482 176.292 174.700 0.183 0.000 1.037 88 T CA 1.608 63.844 62.100 0.228 0.000 1.144 88 T CB -0.393 68.566 68.868 0.152 0.000 0.864 88 T HN 0.480 nan 8.240 nan 0.000 0.444 89 D N 1.045 121.532 120.400 0.146 0.000 2.097 89 D HA 0.016 4.656 4.640 -0.001 0.000 0.197 89 D C 2.222 178.607 176.300 0.141 0.000 0.984 89 D CA 0.714 54.790 54.000 0.127 0.000 0.826 89 D CB -0.428 40.422 40.800 0.083 0.000 0.973 89 D HN 0.307 nan 8.370 nan 0.000 0.460 90 L N 0.628 121.917 121.223 0.110 0.000 2.012 90 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 90 L C 2.624 179.434 176.870 -0.099 0.000 1.073 90 L CA 1.277 56.122 54.840 0.008 0.000 0.748 90 L CB -0.485 41.606 42.059 0.054 0.000 0.891 90 L HN 0.021 nan 8.230 nan 0.000 0.431 91 Q N -0.838 118.942 119.800 -0.034 0.000 2.077 91 Q HA -0.282 4.057 4.340 -0.001 0.000 0.206 91 Q C 2.123 178.215 176.000 0.153 0.000 0.989 91 Q CA 2.252 58.098 55.803 0.072 0.000 0.853 91 Q CB -0.332 28.550 28.738 0.239 0.000 0.907 91 Q HN 0.387 nan 8.270 nan 0.000 0.418 92 F N 1.406 121.372 119.950 0.026 0.000 2.102 92 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 92 F C 2.260 178.039 175.800 -0.035 0.000 1.105 92 F CA 1.761 59.771 58.000 0.017 0.000 1.239 92 F CB -0.099 38.912 39.000 0.019 0.000 0.991 92 F HN -0.129 nan 8.300 nan 0.000 0.474 93 K N 0.341 120.724 120.400 -0.029 0.000 2.026 93 K HA -0.155 4.165 4.320 -0.001 0.000 0.208 93 K C 2.200 178.632 176.600 -0.280 0.000 1.048 93 K CA 1.767 57.953 56.287 -0.168 0.000 0.929 93 K CB -0.419 32.047 32.500 -0.057 0.000 0.713 93 K HN 0.387 nan 8.250 nan 0.000 0.439 94 L N 1.282 122.291 121.223 -0.357 0.000 2.083 94 L HA -0.205 4.135 4.340 -0.001 0.000 0.209 94 L C 2.742 179.316 176.870 -0.494 0.000 1.083 94 L CA 1.503 55.990 54.840 -0.588 0.000 0.752 94 L CB -0.434 40.931 42.059 -1.156 0.000 0.899 94 L HN 0.303 nan 8.230 nan 0.000 0.433 95 K N 0.242 120.473 120.400 -0.280 0.000 2.009 95 K HA -0.213 4.106 4.320 -0.001 0.000 0.210 95 K C 1.883 178.380 176.600 -0.172 0.000 1.049 95 K CA 1.857 58.103 56.287 -0.069 0.000 0.929 95 K CB -0.048 32.457 32.500 0.008 0.000 0.714 95 K HN 0.319 nan 8.250 nan 0.000 0.440 96 N N 1.014 119.539 118.700 -0.292 0.000 2.188 96 N HA -0.137 4.603 4.740 -0.001 0.000 0.184 96 N C 1.598 176.989 175.510 -0.198 0.000 1.018 96 N CA 1.337 54.224 53.050 -0.270 0.000 0.858 96 N CB -0.118 38.137 38.487 -0.387 0.000 0.989 96 N HN 0.411 nan 8.380 nan 0.000 0.426 97 E N 0.718 120.787 120.200 -0.218 0.000 2.072 97 E HA -0.019 4.331 4.350 -0.001 0.000 0.191 97 E C 2.047 178.547 176.600 -0.166 0.000 0.985 97 E CA 0.561 56.849 56.400 -0.188 0.000 0.801 97 E CB -0.007 29.565 29.700 -0.212 0.000 0.750 97 E HN 0.317 nan 8.360 nan 0.000 0.452 98 I N 1.217 121.680 120.570 -0.179 0.000 2.202 98 I HA -0.259 3.910 4.170 -0.001 0.000 0.242 98 I C 2.291 178.369 176.117 -0.065 0.000 1.091 98 I CA 1.165 62.391 61.300 -0.124 0.000 1.368 98 I CB -0.179 37.754 38.000 -0.112 0.000 1.058 98 I HN 0.013 nan 8.210 nan 0.000 0.410 99 K N 0.116 120.478 120.400 -0.063 0.000 2.147 99 K HA -0.162 4.157 4.320 -0.001 0.000 0.205 99 K C 2.344 178.923 176.600 -0.035 0.000 1.049 99 K CA 1.484 57.747 56.287 -0.040 0.000 0.936 99 K CB -0.191 32.282 32.500 -0.046 0.000 0.722 99 K HN 0.157 nan 8.250 nan 0.000 0.446 100 S N 0.611 116.279 115.700 -0.054 0.000 2.368 100 S HA -0.115 4.355 4.470 -0.001 0.000 0.224 100 S C 2.049 176.651 174.600 0.004 0.000 1.029 100 S CA 1.165 59.343 58.200 -0.036 0.000 0.988 100 S CB -0.126 63.038 63.200 -0.061 0.000 0.838 100 S HN 0.373 nan 8.310 nan 0.000 0.462 101 A N 0.783 123.597 122.820 -0.010 0.000 1.933 101 A HA -0.108 4.212 4.320 -0.001 0.000 0.218 101 A C 2.115 179.791 177.584 0.153 0.000 1.175 101 A CA 1.547 53.624 52.037 0.067 0.000 0.628 101 A CB -0.734 18.224 19.000 -0.071 0.000 0.814 101 A HN 0.691 nan 8.150 nan 0.000 0.444 102 Q N -0.729 119.109 119.800 0.063 0.000 2.124 102 Q HA -0.160 4.179 4.340 -0.001 0.000 0.202 102 Q C 2.364 178.383 176.000 0.031 0.000 0.977 102 Q CA 1.424 57.256 55.803 0.048 0.000 0.850 102 Q CB -0.164 28.581 28.738 0.012 0.000 0.901 102 Q HN 0.608 nan 8.270 nan 0.000 0.429 103 R N 0.531 121.045 120.500 0.024 0.000 2.081 103 R HA -0.126 4.214 4.340 -0.001 0.000 0.235 103 R C 1.646 177.956 176.300 0.016 0.000 1.131 103 R CA 1.343 57.447 56.100 0.008 0.000 0.960 103 R CB -0.182 30.121 30.300 0.006 0.000 0.856 103 R HN 0.302 nan 8.270 nan 0.000 0.436 104 D N -0.323 120.113 120.400 0.061 0.000 2.265 104 D HA -0.107 4.533 4.640 -0.001 0.000 0.208 104 D C 1.431 177.692 176.300 -0.066 0.000 0.977 104 D CA 1.313 55.338 54.000 0.042 0.000 0.871 104 D CB -0.219 40.692 40.800 0.185 0.000 0.925 104 D HN 0.399 nan 8.370 nan 0.000 0.485 105 G N -0.068 108.704 108.800 -0.047 0.000 3.605 105 G HA2 0.081 4.041 3.960 -0.001 0.000 0.277 105 G HA3 0.081 4.041 3.960 -0.001 0.000 0.277 105 G C 1.405 176.257 174.900 -0.080 0.000 1.093 105 G CA -0.319 44.721 45.100 -0.101 0.000 0.821 105 G HN 0.047 nan 8.290 nan 0.000 0.532 106 I N 0.992 121.508 120.570 -0.089 0.000 2.113 106 I HA -0.174 3.996 4.170 -0.001 0.000 0.242 106 I C 1.327 177.258 176.117 -0.310 0.000 1.064 106 I CA 1.415 62.601 61.300 -0.190 0.000 1.320 106 I CB -0.479 37.405 38.000 -0.194 0.000 1.028 106 I HN 0.274 nan 8.210 nan 0.000 0.406 107 H N -0.407 118.643 119.070 -0.033 0.000 2.475 107 H HA 0.248 4.804 4.556 -0.000 0.000 0.276 107 H C -0.383 174.919 175.328 -0.045 0.000 1.126 107 H CA -0.113 55.916 56.048 -0.032 0.000 1.023 107 H CB 0.497 30.242 29.762 -0.028 0.000 1.669 107 H HN 0.220 nan 8.280 nan 0.000 0.573 108 D N 0.599 121.007 120.400 0.014 0.000 2.420 108 D HA 0.096 4.735 4.640 -0.001 0.000 0.255 108 D C 0.870 177.148 176.300 -0.037 0.000 1.185 108 D CA -0.244 53.740 54.000 -0.027 0.000 0.904 108 D CB 1.124 41.873 40.800 -0.086 0.000 1.102 108 D HN 0.011 nan 8.370 nan 0.000 0.534 109 T N 2.541 117.087 114.554 -0.013 0.000 2.649 109 T HA -0.193 4.157 4.350 -0.001 0.000 0.268 109 T C 1.647 176.348 174.700 0.002 0.000 1.036 109 T CA 1.193 63.290 62.100 -0.005 0.000 1.157 109 T CB 0.004 68.872 68.868 0.000 0.000 0.861 109 T HN 0.465 nan 8.240 nan 0.000 0.445 110 N N 1.028 119.730 118.700 0.002 0.000 2.043 110 N HA -0.088 4.652 4.740 -0.001 0.000 0.193 110 N C 1.943 177.489 175.510 0.060 0.000 1.037 110 N CA 1.261 54.340 53.050 0.049 0.000 0.851 110 N CB -0.239 38.288 38.487 0.066 0.000 1.027 110 N HN 0.477 nan 8.380 nan 0.000 0.422 111 K N 1.140 121.489 120.400 -0.085 0.000 2.057 111 K HA -0.158 4.161 4.320 -0.001 0.000 0.207 111 K C 2.144 178.758 176.600 0.023 0.000 1.049 111 K CA 0.895 56.994 56.287 -0.312 0.000 0.931 111 K CB -0.156 31.815 32.500 -0.881 0.000 0.714 111 K HN 0.293 nan 8.250 nan 0.000 0.440 112 Q N 0.685 120.481 119.800 -0.007 0.000 2.061 112 Q HA -0.200 4.139 4.340 -0.001 0.000 0.204 112 Q C 2.077 178.117 176.000 0.066 0.000 0.984 112 Q CA 1.735 57.555 55.803 0.030 0.000 0.846 112 Q CB -0.132 28.603 28.738 -0.005 0.000 0.902 112 Q HN 0.351 nan 8.270 nan 0.000 0.421 113 A N 0.525 123.385 122.820 0.066 0.000 1.902 113 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 113 A C 2.024 179.667 177.584 0.098 0.000 1.181 113 A CA 1.423 53.502 52.037 0.071 0.000 0.623 113 A CB -0.469 18.569 19.000 0.064 0.000 0.818 113 A HN 0.415 nan 8.150 nan 0.000 0.443 114 Q N -0.464 119.430 119.800 0.156 0.000 2.079 114 Q HA -0.083 4.256 4.340 -0.001 0.000 0.200 114 Q C 2.453 178.518 176.000 0.109 0.000 0.974 114 Q CA 1.674 57.571 55.803 0.157 0.000 0.840 114 Q CB -0.823 28.075 28.738 0.266 0.000 0.898 114 Q HN 0.646 nan 8.270 nan 0.000 0.430 115 A N 1.014 123.932 122.820 0.163 0.000 1.898 115 A HA -0.211 4.108 4.320 -0.001 0.000 0.216 115 A C 2.095 179.710 177.584 0.052 0.000 1.181 115 A CA 1.823 53.913 52.037 0.089 0.000 0.620 115 A CB -0.446 18.639 19.000 0.142 0.000 0.819 115 A HN 0.333 nan 8.150 nan 0.000 0.442 116 E N 0.951 121.187 120.200 0.059 0.000 2.077 116 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 116 E C 1.920 178.546 176.600 0.043 0.000 0.989 116 E CA 1.615 58.040 56.400 0.041 0.000 0.800 116 E CB -0.435 29.287 29.700 0.035 0.000 0.746 116 E HN 0.629 nan 8.360 nan 0.000 0.452 117 N N -0.187 118.542 118.700 0.048 0.000 2.069 117 N HA -0.147 4.593 4.740 -0.001 0.000 0.191 117 N C 1.648 177.185 175.510 0.044 0.000 1.031 117 N CA 1.834 54.911 53.050 0.045 0.000 0.852 117 N CB -0.220 38.294 38.487 0.045 0.000 1.018 117 N HN 0.137 nan 8.380 nan 0.000 0.423 118 S N 0.598 116.315 115.700 0.028 0.000 2.383 118 S HA -0.041 4.428 4.470 -0.001 0.000 0.227 118 S C 1.916 176.555 174.600 0.064 0.000 1.026 118 S CA 0.477 58.687 58.200 0.017 0.000 0.981 118 S CB -0.113 63.061 63.200 -0.044 0.000 0.818 118 S HN 0.407 nan 8.310 nan 0.000 0.472 119 R N 1.016 121.555 120.500 0.066 0.000 2.081 119 R HA -0.072 4.268 4.340 -0.001 0.000 0.235 119 R C 2.185 178.558 176.300 0.121 0.000 1.131 119 R CA 1.120 57.286 56.100 0.110 0.000 0.960 119 R CB -0.124 30.210 30.300 0.057 0.000 0.856 119 R HN 0.292 nan 8.270 nan 0.000 0.436 120 Q N 0.116 119.965 119.800 0.083 0.000 2.119 120 Q HA -0.175 4.165 4.340 -0.001 0.000 0.201 120 Q C 2.023 178.092 176.000 0.115 0.000 0.972 120 Q CA 1.290 57.140 55.803 0.078 0.000 0.847 120 Q CB -0.237 28.536 28.738 0.060 0.000 0.903 120 Q HN 0.359 nan 8.270 nan 0.000 0.433 121 R N -0.394 120.184 120.500 0.130 0.000 2.092 121 R HA -0.117 4.222 4.340 -0.001 0.000 0.231 121 R C 2.117 178.573 176.300 0.259 0.000 1.119 121 R CA 0.787 56.979 56.100 0.154 0.000 0.970 121 R CB -0.229 30.144 30.300 0.120 0.000 0.864 121 R HN 0.131 nan 8.270 nan 0.000 0.440 122 F N 1.546 121.541 119.950 0.075 0.000 2.102 122 F HA -0.135 4.392 4.527 -0.001 0.000 0.298 122 F C 1.752 177.647 175.800 0.159 0.000 1.105 122 F CA 1.312 59.375 58.000 0.105 0.000 1.239 122 F CB -0.601 38.410 39.000 0.018 0.000 0.991 122 F HN -0.012 nan 8.300 nan 0.000 0.474 123 L N 0.159 121.442 121.223 0.100 0.000 2.042 123 L HA -0.271 4.069 4.340 -0.001 0.000 0.210 123 L C 2.643 179.624 176.870 0.185 0.000 1.076 123 L CA 1.975 56.840 54.840 0.043 0.000 0.749 123 L CB -0.747 41.319 42.059 0.012 0.000 0.893 123 L HN 0.120 nan 8.230 nan 0.000 0.432 124 K N 0.589 121.089 120.400 0.167 0.000 2.057 124 K HA -0.168 4.152 4.320 -0.001 0.000 0.206 124 K C 2.142 178.826 176.600 0.140 0.000 1.050 124 K CA 1.237 57.610 56.287 0.144 0.000 0.935 124 K CB -0.054 32.515 32.500 0.114 0.000 0.715 124 K HN 0.237 nan 8.250 nan 0.000 0.439 125 L N 0.865 122.204 121.223 0.192 0.000 2.093 125 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 125 L C 2.388 179.376 176.870 0.196 0.000 1.085 125 L CA 0.901 55.848 54.840 0.178 0.000 0.755 125 L CB -0.319 41.926 42.059 0.310 0.000 0.904 125 L HN 0.231 nan 8.230 nan 0.000 0.435 126 I N -0.521 120.202 120.570 0.254 0.000 2.226 126 I HA -0.306 3.864 4.170 -0.001 0.000 0.245 126 I C 2.651 178.855 176.117 0.146 0.000 1.100 126 I CA 1.108 62.547 61.300 0.232 0.000 1.374 126 I CB -0.137 37.909 38.000 0.077 0.000 1.057 126 I HN 0.294 nan 8.210 nan 0.000 0.413 127 Q N 0.944 120.804 119.800 0.100 0.000 2.079 127 Q HA -0.205 4.135 4.340 -0.001 0.000 0.200 127 Q C 1.700 177.711 176.000 0.018 0.000 0.974 127 Q CA 1.675 57.471 55.803 -0.011 0.000 0.840 127 Q CB -0.082 28.645 28.738 -0.018 0.000 0.898 127 Q HN 0.401 nan 8.270 nan 0.000 0.430 128 D N -0.995 119.436 120.400 0.051 0.000 2.123 128 D HA -0.187 4.453 4.640 -0.001 0.000 0.196 128 D C 1.517 177.869 176.300 0.086 0.000 0.992 128 D CA 0.971 54.994 54.000 0.037 0.000 0.833 128 D CB -0.376 40.428 40.800 0.006 0.000 0.954 128 D HN 0.290 nan 8.370 nan 0.000 0.455 129 Y N 2.149 122.406 120.300 -0.070 0.000 2.181 129 Y HA -0.110 4.440 4.550 -0.001 0.000 0.288 129 Y C 2.176 178.063 175.900 -0.022 0.000 1.146 129 Y CA 1.243 59.301 58.100 -0.070 0.000 1.164 129 Y CB -0.319 38.098 38.460 -0.072 0.000 0.982 129 Y HN -0.101 nan 8.280 nan 0.000 0.515 130 R N -0.241 120.271 120.500 0.020 0.000 2.105 130 R HA -0.164 4.176 4.340 -0.001 0.000 0.239 130 R C 2.357 178.639 176.300 -0.030 0.000 1.135 130 R CA 1.884 57.932 56.100 -0.086 0.000 0.967 130 R CB -0.451 29.779 30.300 -0.117 0.000 0.861 130 R HN 0.356 nan 8.270 nan 0.000 0.442 131 I N 0.106 120.678 120.570 0.004 0.000 2.252 131 I HA -0.228 3.942 4.170 -0.001 0.000 0.245 131 I C 2.266 178.417 176.117 0.057 0.000 1.102 131 I CA 0.949 62.257 61.300 0.013 0.000 1.385 131 I CB -0.228 37.775 38.000 0.006 0.000 1.064 131 I HN -0.027 nan 8.210 nan 0.000 0.414 132 V N 1.033 121.007 119.914 0.100 0.000 2.287 132 V HA -0.332 3.787 4.120 -0.001 0.000 0.248 132 V C 2.026 178.251 176.094 0.220 0.000 1.053 132 V CA 2.179 64.571 62.300 0.153 0.000 1.027 132 V CB -0.599 31.320 31.823 0.161 0.000 0.646 132 V HN 0.406 nan 8.190 nan 0.000 0.447 133 D N -0.830 119.683 120.400 0.189 0.000 2.149 133 D HA -0.108 4.532 4.640 -0.001 0.000 0.201 133 D C 2.388 178.741 176.300 0.088 0.000 0.972 133 D CA 1.521 55.620 54.000 0.166 0.000 0.835 133 D CB -0.265 40.558 40.800 0.037 0.000 0.966 133 D HN 0.405 nan 8.370 nan 0.000 0.476 134 S N 0.265 115.988 115.700 0.039 0.000 2.368 134 S HA -0.152 4.318 4.470 -0.001 0.000 0.225 134 S C 1.766 176.379 174.600 0.021 0.000 1.030 134 S CA 1.050 59.254 58.200 0.007 0.000 0.999 134 S CB -0.127 63.065 63.200 -0.014 0.000 0.844 134 S HN 0.101 nan 8.310 nan 0.000 0.459 135 N N 0.220 118.951 118.700 0.053 0.000 2.104 135 N HA -0.109 4.631 4.740 -0.001 0.000 0.190 135 N C 1.473 177.026 175.510 0.070 0.000 1.024 135 N CA 1.523 54.608 53.050 0.058 0.000 0.853 135 N CB -0.803 37.732 38.487 0.081 0.000 1.008 135 N HN 0.573 nan 8.380 nan 0.000 0.424 136 Y N 2.002 122.255 120.300 -0.079 0.000 2.242 136 Y HA -0.112 4.438 4.550 -0.000 0.000 0.291 136 Y C 2.393 178.198 175.900 -0.159 0.000 1.137 136 Y CA 1.440 59.421 58.100 -0.198 0.000 1.181 136 Y CB -0.200 37.931 38.460 -0.548 0.000 0.989 136 Y HN -0.006 nan 8.280 nan 0.000 0.527 137 K N 0.007 120.356 120.400 -0.086 0.000 2.063 137 K HA -0.206 4.114 4.320 -0.001 0.000 0.208 137 K C 1.827 178.336 176.600 -0.152 0.000 1.048 137 K CA 1.876 58.078 56.287 -0.143 0.000 0.928 137 K CB -0.080 32.378 32.500 -0.071 0.000 0.713 137 K HN 0.210 nan 8.250 nan 0.000 0.442 138 E N 0.732 120.873 120.200 -0.098 0.000 2.106 138 E HA -0.193 4.157 4.350 -0.001 0.000 0.192 138 E C 1.940 178.479 176.600 -0.103 0.000 0.984 138 E CA 1.120 57.471 56.400 -0.081 0.000 0.806 138 E CB -0.093 29.580 29.700 -0.044 0.000 0.750 138 E HN 0.382 nan 8.360 nan 0.000 0.458 139 E N 1.213 121.334 120.200 -0.132 0.000 2.106 139 E HA -0.142 4.207 4.350 -0.001 0.000 0.192 139 E C 1.839 178.319 176.600 -0.200 0.000 0.984 139 E CA 0.894 57.210 56.400 -0.140 0.000 0.806 139 E CB -0.190 29.433 29.700 -0.128 0.000 0.750 139 E HN 0.137 nan 8.360 nan 0.000 0.458 140 N N 0.792 119.304 118.700 -0.315 0.000 2.043 140 N HA -0.205 4.534 4.740 -0.001 0.000 0.193 140 N C 1.486 176.896 175.510 -0.166 0.000 1.037 140 N CA 1.561 54.430 53.050 -0.302 0.000 0.851 140 N CB -0.024 38.236 38.487 -0.379 0.000 1.027 140 N HN 0.118 nan 8.380 nan 0.000 0.422 141 K N 0.279 120.599 120.400 -0.134 0.000 2.063 141 K HA -0.178 4.142 4.320 -0.001 0.000 0.208 141 K C 1.908 178.473 176.600 -0.058 0.000 1.048 141 K CA 1.295 57.532 56.287 -0.082 0.000 0.928 141 K CB -0.162 32.296 32.500 -0.069 0.000 0.713 141 K HN 0.182 nan 8.250 nan 0.000 0.442 142 E N 1.620 121.782 120.200 -0.062 0.000 2.085 142 E HA -0.202 4.148 4.350 -0.001 0.000 0.194 142 E C 1.891 178.472 176.600 -0.031 0.000 0.994 142 E CA 1.554 57.931 56.400 -0.038 0.000 0.801 142 E CB -0.016 29.661 29.700 -0.038 0.000 0.743 142 E HN 0.255 nan 8.360 nan 0.000 0.453 143 Q N -0.546 119.223 119.800 -0.051 0.000 2.124 143 Q HA -0.112 4.227 4.340 -0.001 0.000 0.202 143 Q C 2.163 178.153 176.000 -0.016 0.000 0.977 143 Q CA 1.377 57.158 55.803 -0.037 0.000 0.850 143 Q CB -0.220 28.482 28.738 -0.060 0.000 0.901 143 Q HN 0.400 nan 8.270 nan 0.000 0.429 144 A N 1.572 124.378 122.820 -0.023 0.000 1.877 144 A HA -0.233 4.086 4.320 -0.001 0.000 0.216 144 A C 1.920 179.526 177.584 0.036 0.000 1.186 144 A CA 1.617 53.654 52.037 0.000 0.000 0.620 144 A CB -0.324 18.667 19.000 -0.016 0.000 0.822 144 A HN 0.189 nan 8.150 nan 0.000 0.443 145 K N -0.629 119.788 120.400 0.029 0.000 2.057 145 K HA -0.124 4.196 4.320 -0.001 0.000 0.207 145 K C 2.266 178.917 176.600 0.085 0.000 1.049 145 K CA 1.349 57.676 56.287 0.067 0.000 0.931 145 K CB -0.196 32.327 32.500 0.039 0.000 0.714 145 K HN 0.348 nan 8.250 nan 0.000 0.440 146 R N 1.042 121.567 120.500 0.042 0.000 2.096 146 R HA -0.164 4.176 4.340 -0.001 0.000 0.235 146 R C 2.342 178.661 176.300 0.033 0.000 1.127 146 R CA 1.235 57.352 56.100 0.027 0.000 0.968 146 R CB -0.504 29.800 30.300 0.007 0.000 0.861 146 R HN 0.438 nan 8.270 nan 0.000 0.440 147 Q N 0.160 119.988 119.800 0.047 0.000 2.096 147 Q HA -0.231 4.108 4.340 -0.001 0.000 0.204 147 Q C 1.906 177.956 176.000 0.084 0.000 0.982 147 Q CA 1.671 57.506 55.803 0.052 0.000 0.850 147 Q CB -0.177 28.595 28.738 0.056 0.000 0.901 147 Q HN 0.335 nan 8.270 nan 0.000 0.422 148 Y N 0.434 120.731 120.300 -0.006 0.000 2.200 148 Y HA -0.125 4.425 4.550 -0.001 0.000 0.290 148 Y C 2.041 177.940 175.900 -0.002 0.000 1.137 148 Y CA 1.682 59.781 58.100 -0.002 0.000 1.163 148 Y CB -0.206 38.253 38.460 -0.001 0.000 0.988 148 Y HN 0.108 nan 8.280 nan 0.000 0.518 149 M N -0.639 118.912 119.600 -0.082 0.000 2.202 149 M HA -0.232 4.248 4.480 -0.001 0.000 0.262 149 M C 2.099 178.298 176.300 -0.167 0.000 1.063 149 M CA 1.646 56.852 55.300 -0.157 0.000 1.097 149 M CB -0.411 32.165 32.600 -0.038 0.000 1.382 149 M HN 0.285 nan 8.290 nan 0.000 0.413 150 I N 0.022 120.527 120.570 -0.108 0.000 2.361 150 I HA -0.281 3.889 4.170 -0.001 0.000 0.251 150 I C 2.111 178.157 176.117 -0.118 0.000 1.133 150 I CA 1.244 62.494 61.300 -0.083 0.000 1.413 150 I CB -0.119 37.856 38.000 -0.041 0.000 1.073 150 I HN 0.281 nan 8.210 nan 0.000 0.424 151 I N -0.580 119.880 120.570 -0.183 0.000 2.400 151 I HA -0.150 4.020 4.170 -0.001 0.000 0.248 151 I C 1.010 176.958 176.117 -0.282 0.000 1.109 151 I CA 0.747 61.930 61.300 -0.195 0.000 1.425 151 I CB 0.161 38.062 38.000 -0.165 0.000 1.094 151 I HN 0.109 nan 8.210 nan 0.000 0.425 152 Q N 1.006 120.512 119.800 -0.490 0.000 2.851 152 Q HA 0.202 4.542 4.340 -0.001 0.000 0.331 152 Q C -1.815 174.024 176.000 -0.268 0.000 0.979 152 Q CA -1.895 53.657 55.803 -0.419 0.000 0.955 152 Q CB 0.640 28.971 28.738 -0.678 0.000 1.298 152 Q HN 0.081 nan 8.270 nan 0.000 0.432 153 P HA -0.168 nan 4.420 nan 0.000 0.227 153 P C 0.032 177.289 177.300 -0.072 0.000 1.145 153 P CA 1.067 64.106 63.100 -0.102 0.000 0.769 153 P CB 0.625 32.281 31.700 -0.075 0.000 0.769 154 E N -0.993 119.163 120.200 -0.074 0.000 2.498 154 E HA 0.225 4.574 4.350 -0.001 0.000 0.203 154 E C 0.797 177.383 176.600 -0.023 0.000 1.013 154 E CA -0.325 56.051 56.400 -0.040 0.000 0.927 154 E CB 0.446 30.127 29.700 -0.032 0.000 1.012 154 E HN 0.153 nan 8.360 nan 0.000 0.482 155 A N 1.895 124.694 122.820 -0.035 0.000 2.498 155 A HA 0.205 4.525 4.320 -0.001 0.000 0.239 155 A C 0.908 178.518 177.584 0.043 0.000 1.068 155 A CA 0.124 52.178 52.037 0.028 0.000 0.766 155 A CB -0.059 18.984 19.000 0.071 0.000 1.003 155 A HN 0.135 nan 8.150 nan 0.000 0.497 156 T N 0.039 114.627 114.554 0.057 0.000 2.847 156 T HA 0.345 4.694 4.350 -0.001 0.000 0.279 156 T C 0.871 175.603 174.700 0.052 0.000 0.984 156 T CA 0.061 62.185 62.100 0.041 0.000 0.988 156 T CB 0.732 69.619 68.868 0.032 0.000 1.040 156 T HN 0.682 nan 8.240 nan 0.000 0.528 157 E N 0.627 120.848 120.200 0.035 0.000 2.033 157 E HA -0.224 4.126 4.350 -0.001 0.000 0.199 157 E C 1.803 178.422 176.600 0.032 0.000 1.011 157 E CA 1.824 58.243 56.400 0.032 0.000 0.815 157 E CB -0.207 29.504 29.700 0.018 0.000 0.755 157 E HN 0.665 nan 8.360 nan 0.000 0.451 158 D N 0.610 121.024 120.400 0.023 0.000 2.133 158 D HA -0.189 4.450 4.640 -0.001 0.000 0.195 158 D C 1.843 178.153 176.300 0.017 0.000 0.997 158 D CA 1.245 55.254 54.000 0.014 0.000 0.840 158 D CB -0.242 40.565 40.800 0.011 0.000 0.947 158 D HN 0.323 nan 8.370 nan 0.000 0.452 159 E N 0.211 120.438 120.200 0.044 0.000 2.072 159 E HA -0.105 4.244 4.350 -0.001 0.000 0.191 159 E C 2.389 179.024 176.600 0.058 0.000 0.985 159 E CA 0.559 56.999 56.400 0.066 0.000 0.801 159 E CB 0.096 29.874 29.700 0.130 0.000 0.750 159 E HN 0.090 nan 8.360 nan 0.000 0.452 160 V N 1.855 121.840 119.914 0.117 0.000 2.295 160 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 160 V C 2.240 178.324 176.094 -0.016 0.000 1.049 160 V CA 1.672 64.049 62.300 0.128 0.000 1.024 160 V CB -0.456 31.458 31.823 0.152 0.000 0.648 160 V HN 0.196 nan 8.190 nan 0.000 0.447 161 E N 0.404 120.599 120.200 -0.008 0.000 2.085 161 E HA -0.232 4.118 4.350 -0.001 0.000 0.194 161 E C 2.358 178.921 176.600 -0.063 0.000 0.994 161 E CA 1.669 58.052 56.400 -0.029 0.000 0.801 161 E CB -0.516 29.175 29.700 -0.015 0.000 0.743 161 E HN 0.585 nan 8.360 nan 0.000 0.453 162 A N 1.383 124.159 122.820 -0.072 0.000 1.898 162 A HA -0.055 4.264 4.320 -0.001 0.000 0.216 162 A C 2.434 179.920 177.584 -0.163 0.000 1.181 162 A CA 1.957 53.939 52.037 -0.092 0.000 0.620 162 A CB -0.574 18.385 19.000 -0.070 0.000 0.819 162 A HN 0.267 nan 8.150 nan 0.000 0.442 163 A N 0.516 123.158 122.820 -0.298 0.000 1.978 163 A HA -0.106 4.213 4.320 -0.001 0.000 0.220 163 A C 2.012 179.404 177.584 -0.321 0.000 1.170 163 A CA 1.577 53.302 52.037 -0.520 0.000 0.636 163 A CB -0.800 17.371 19.000 -1.382 0.000 0.810 163 A HN 1.047 nan 8.150 nan 0.000 0.448 164 I N -1.923 118.529 120.570 -0.198 0.000 3.728 164 I HA 0.121 4.291 4.170 -0.001 0.000 0.307 164 I C 0.971 177.051 176.117 -0.061 0.000 1.276 164 I CA 0.333 61.570 61.300 -0.104 0.000 1.285 164 I CB -0.278 37.686 38.000 -0.060 0.000 1.038 164 I HN 0.234 nan 8.210 nan 0.000 0.445 165 S N 1.060 116.718 115.700 -0.069 0.000 2.600 165 S HA 0.110 4.580 4.470 -0.001 0.000 0.265 165 S C 0.717 175.296 174.600 -0.035 0.000 1.325 165 S CA -0.293 57.885 58.200 -0.038 0.000 1.002 165 S CB 1.023 64.198 63.200 -0.040 0.000 0.921 165 S HN 0.243 nan 8.310 nan 0.000 0.554 166 D N 0.756 121.148 120.400 -0.013 0.000 2.092 166 D HA -0.113 4.527 4.640 -0.001 0.000 0.193 166 D C 2.130 178.405 176.300 -0.043 0.000 0.994 166 D CA 1.315 55.296 54.000 -0.031 0.000 0.828 166 D CB -0.567 40.231 40.800 -0.003 0.000 0.963 166 D HN 0.373 nan 8.370 nan 0.000 0.450 167 V N 1.294 121.190 119.914 -0.030 0.000 2.295 167 V HA -0.179 3.941 4.120 -0.001 0.000 0.246 167 V C 2.636 178.709 176.094 -0.034 0.000 1.049 167 V CA 2.077 64.361 62.300 -0.026 0.000 1.024 167 V CB -1.143 30.667 31.823 -0.020 0.000 0.648 167 V HN 0.234 nan 8.190 nan 0.000 0.447 168 G N 0.152 108.921 108.800 -0.052 0.000 2.476 168 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.218 168 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.218 168 G C 1.626 176.478 174.900 -0.081 0.000 1.164 168 G CA 1.104 46.157 45.100 -0.079 0.000 0.768 168 G HN 0.602 nan 8.290 nan 0.000 0.560 169 G N -0.195 108.558 108.800 -0.078 0.000 2.418 169 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.217 169 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.217 169 G C 1.849 176.754 174.900 0.009 0.000 1.158 169 G CA 1.113 46.178 45.100 -0.059 0.000 0.771 169 G HN 0.366 nan 8.290 nan 0.000 0.545 170 Q N 0.364 120.169 119.800 0.008 0.000 2.084 170 Q HA -0.107 4.233 4.340 -0.001 0.000 0.202 170 Q C 2.705 178.759 176.000 0.089 0.000 0.978 170 Q CA 1.352 57.200 55.803 0.075 0.000 0.844 170 Q CB -0.509 28.249 28.738 0.035 0.000 0.898 170 Q HN 0.653 nan 8.270 nan 0.000 0.426 171 Q N 0.020 119.838 119.800 0.031 0.000 2.084 171 Q HA -0.094 4.246 4.340 -0.001 0.000 0.202 171 Q C 2.247 178.261 176.000 0.024 0.000 0.978 171 Q CA 0.987 56.799 55.803 0.015 0.000 0.844 171 Q CB -0.135 28.600 28.738 -0.006 0.000 0.898 171 Q HN 0.369 nan 8.270 nan 0.000 0.426 172 I N 0.026 120.619 120.570 0.038 0.000 2.179 172 I HA -0.262 3.908 4.170 -0.001 0.000 0.242 172 I C 2.212 178.392 176.117 0.104 0.000 1.088 172 I CA 0.991 62.329 61.300 0.063 0.000 1.357 172 I CB -0.275 37.761 38.000 0.060 0.000 1.051 172 I HN 0.163 nan 8.210 nan 0.000 0.409 173 F N 1.663 121.603 119.950 -0.016 0.000 2.095 173 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 173 F C 2.665 178.459 175.800 -0.010 0.000 1.104 173 F CA 1.843 59.835 58.000 -0.012 0.000 1.232 173 F CB -0.616 38.369 39.000 -0.025 0.000 0.987 173 F HN -0.063 nan 8.300 nan 0.000 0.475 174 S N -0.027 115.565 115.700 -0.180 0.000 2.348 174 S HA -0.305 4.165 4.470 -0.001 0.000 0.221 174 S C 1.998 176.475 174.600 -0.205 0.000 1.033 174 S CA 1.425 59.462 58.200 -0.273 0.000 1.010 174 S CB -0.693 62.447 63.200 -0.099 0.000 0.891 174 S HN 0.582 nan 8.310 nan 0.000 0.442 175 Q N 0.626 120.366 119.800 -0.099 0.000 2.217 175 Q HA -0.190 4.150 4.340 -0.001 0.000 0.209 175 Q C 2.081 178.033 176.000 -0.079 0.000 0.988 175 Q CA 1.451 57.215 55.803 -0.065 0.000 0.878 175 Q CB -0.291 28.436 28.738 -0.019 0.000 0.909 175 Q HN 0.587 nan 8.270 nan 0.000 0.424 176 A N 0.370 123.128 122.820 -0.102 0.000 1.968 176 A HA -0.055 4.264 4.320 -0.001 0.000 0.217 176 A C 1.642 179.141 177.584 -0.142 0.000 1.169 176 A CA 0.581 52.565 52.037 -0.089 0.000 0.638 176 A CB -0.389 18.585 19.000 -0.044 0.000 0.812 176 A HN 0.428 nan 8.150 nan 0.000 0.446 177 L N 0.289 121.360 121.223 -0.254 0.000 2.869 177 L HA 0.083 4.423 4.340 -0.001 0.000 0.259 177 L C -0.189 176.599 176.870 -0.136 0.000 1.162 177 L CA 0.075 54.773 54.840 -0.236 0.000 0.975 177 L CB -1.092 40.760 42.059 -0.345 0.000 1.217 177 L HN 0.339 nan 8.230 nan 0.000 0.418 186 A N 1.242 124.106 122.820 0.073 0.000 2.169 186 A HA -0.010 4.309 4.320 -0.001 0.000 0.212 186 A C 1.885 179.541 177.584 0.119 0.000 1.153 186 A CA 0.718 52.825 52.037 0.118 0.000 0.756 186 A CB -0.086 19.014 19.000 0.166 0.000 0.813 186 A HN -0.019 nan 8.150 nan 0.000 0.471 187 K N -0.542 119.910 120.400 0.088 0.000 1.984 187 K HA -0.092 4.228 4.320 -0.001 0.000 0.209 187 K C 2.016 178.633 176.600 0.027 0.000 1.046 187 K CA 1.825 58.149 56.287 0.061 0.000 0.934 187 K CB -0.515 32.014 32.500 0.048 0.000 0.717 187 K HN 0.415 nan 8.250 nan 0.000 0.438 188 T N 1.427 115.996 114.554 0.026 0.000 2.720 188 T HA -0.161 4.188 4.350 -0.001 0.000 0.268 188 T C 2.019 176.726 174.700 0.012 0.000 1.037 188 T CA 1.468 63.576 62.100 0.014 0.000 1.144 188 T CB -0.274 68.603 68.868 0.016 0.000 0.864 188 T HN 0.333 nan 8.240 nan 0.000 0.444 189 A N 1.697 124.533 122.820 0.027 0.000 1.877 189 A HA 0.019 4.339 4.320 -0.001 0.000 0.216 189 A C 2.289 179.876 177.584 0.006 0.000 1.186 189 A CA 1.047 53.102 52.037 0.030 0.000 0.620 189 A CB -0.796 18.239 19.000 0.059 0.000 0.822 189 A HN 0.425 nan 8.150 nan 0.000 0.443 190 L N -0.503 120.713 121.223 -0.011 0.000 2.093 190 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 190 L C 2.638 179.443 176.870 -0.107 0.000 1.085 190 L CA 2.223 56.999 54.840 -0.106 0.000 0.755 190 L CB -1.186 40.745 42.059 -0.212 0.000 0.904 190 L HN 0.406 nan 8.230 nan 0.000 0.435 191 A N 0.049 122.831 122.820 -0.063 0.000 1.877 191 A HA -0.281 4.039 4.320 -0.001 0.000 0.216 191 A C 2.222 179.786 177.584 -0.034 0.000 1.186 191 A CA 1.747 53.755 52.037 -0.049 0.000 0.620 191 A CB -0.635 18.349 19.000 -0.027 0.000 0.822 191 A HN 0.623 nan 8.150 nan 0.000 0.443 192 E N -0.144 120.044 120.200 -0.021 0.000 2.058 192 E HA -0.158 4.191 4.350 -0.001 0.000 0.194 192 E C 1.871 178.463 176.600 -0.013 0.000 0.997 192 E CA 1.675 58.068 56.400 -0.012 0.000 0.801 192 E CB -0.218 29.480 29.700 -0.003 0.000 0.746 192 E HN 0.279 nan 8.360 nan 0.000 0.450 193 V N 1.320 121.221 119.914 -0.022 0.000 2.255 193 V HA -0.325 3.795 4.120 -0.001 0.000 0.247 193 V C 2.506 178.593 176.094 -0.012 0.000 1.051 193 V CA 2.366 64.653 62.300 -0.022 0.000 1.018 193 V CB -0.711 31.083 31.823 -0.050 0.000 0.641 193 V HN 0.382 nan 8.190 nan 0.000 0.445 194 Q N -0.179 119.592 119.800 -0.048 0.000 2.061 194 Q HA -0.216 4.124 4.340 -0.001 0.000 0.204 194 Q C 2.435 178.452 176.000 0.028 0.000 0.984 194 Q CA 1.865 57.651 55.803 -0.029 0.000 0.846 194 Q CB -0.497 28.197 28.738 -0.074 0.000 0.902 194 Q HN 0.677 nan 8.270 nan 0.000 0.421 195 A N 1.465 124.289 122.820 0.008 0.000 1.883 195 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 195 A C 2.082 179.678 177.584 0.020 0.000 1.186 195 A CA 1.724 53.770 52.037 0.015 0.000 0.624 195 A CB -0.578 18.425 19.000 0.004 0.000 0.822 195 A HN 0.265 nan 8.150 nan 0.000 0.444 196 R N -1.550 118.959 120.500 0.014 0.000 2.075 196 R HA -0.181 4.159 4.340 -0.001 0.000 0.232 196 R C 2.285 178.588 176.300 0.004 0.000 1.126 196 R CA 1.555 57.650 56.100 -0.007 0.000 0.963 196 R CB -0.519 29.770 30.300 -0.019 0.000 0.858 196 R HN 0.777 nan 8.270 nan 0.000 0.435 197 H N -0.006 119.034 119.070 -0.049 0.000 2.352 197 H HA -0.170 4.386 4.556 -0.000 0.000 0.299 197 H C 1.902 177.211 175.328 -0.032 0.000 1.097 197 H CA 2.146 58.166 56.048 -0.046 0.000 1.311 197 H CB 0.274 30.005 29.762 -0.051 0.000 1.377 197 H HN 0.250 nan 8.280 nan 0.000 0.504 198 Q N 0.713 120.542 119.800 0.047 0.000 2.084 198 Q HA -0.128 4.212 4.340 -0.001 0.000 0.202 198 Q C 2.204 178.187 176.000 -0.028 0.000 0.978 198 Q CA 1.625 57.434 55.803 0.010 0.000 0.844 198 Q CB -0.061 28.703 28.738 0.043 0.000 0.898 198 Q HN 0.390 nan 8.270 nan 0.000 0.426 199 E N 0.277 120.469 120.200 -0.013 0.000 2.085 199 E HA -0.182 4.167 4.350 -0.001 0.000 0.194 199 E C 2.057 178.637 176.600 -0.034 0.000 0.994 199 E CA 0.971 57.376 56.400 0.009 0.000 0.801 199 E CB -0.474 29.238 29.700 0.020 0.000 0.743 199 E HN 0.429 nan 8.360 nan 0.000 0.453 200 L N 0.496 121.652 121.223 -0.112 0.000 2.012 200 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 200 L C 2.491 179.272 176.870 -0.147 0.000 1.073 200 L CA 1.032 55.781 54.840 -0.151 0.000 0.748 200 L CB -0.271 41.659 42.059 -0.214 0.000 0.891 200 L HN 0.159 nan 8.230 nan 0.000 0.431 201 L N -0.528 120.573 121.223 -0.203 0.000 2.079 201 L HA -0.274 4.066 4.340 -0.001 0.000 0.210 201 L C 2.603 179.435 176.870 -0.063 0.000 1.081 201 L CA 1.358 56.108 54.840 -0.150 0.000 0.752 201 L CB -0.548 41.420 42.059 -0.152 0.000 0.896 201 L HN 0.268 nan 8.230 nan 0.000 0.433 202 K N 0.204 120.586 120.400 -0.030 0.000 2.026 202 K HA -0.156 4.164 4.320 -0.001 0.000 0.208 202 K C 2.132 178.745 176.600 0.021 0.000 1.048 202 K CA 1.187 57.482 56.287 0.015 0.000 0.929 202 K CB -0.213 32.318 32.500 0.051 0.000 0.713 202 K HN 0.237 nan 8.250 nan 0.000 0.439 203 L N 0.789 122.025 121.223 0.023 0.000 2.046 203 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 203 L C 2.441 179.300 176.870 -0.019 0.000 1.077 203 L CA 1.120 55.976 54.840 0.026 0.000 0.747 203 L CB -0.297 41.783 42.059 0.034 0.000 0.896 203 L HN 0.150 nan 8.230 nan 0.000 0.432 204 E N 0.291 120.467 120.200 -0.039 0.000 2.118 204 E HA -0.250 4.100 4.350 -0.001 0.000 0.195 204 E C 1.981 178.559 176.600 -0.037 0.000 0.992 204 E CA 1.222 57.594 56.400 -0.047 0.000 0.804 204 E CB 0.021 29.685 29.700 -0.060 0.000 0.741 204 E HN 0.105 nan 8.360 nan 0.000 0.458 205 K N -0.304 120.080 120.400 -0.026 0.000 2.025 205 K HA 0.026 4.345 4.320 -0.001 0.000 0.207 205 K C 2.166 178.757 176.600 -0.017 0.000 1.049 205 K CA 1.720 57.998 56.287 -0.014 0.000 0.933 205 K CB -0.597 31.902 32.500 -0.002 0.000 0.714 205 K HN 0.004 nan 8.250 nan 0.000 0.438 206 S N 0.406 116.094 115.700 -0.021 0.000 2.356 206 S HA -0.119 4.351 4.470 -0.001 0.000 0.223 206 S C 1.928 176.462 174.600 -0.110 0.000 1.032 206 S CA 1.701 59.869 58.200 -0.053 0.000 1.005 206 S CB -0.263 62.899 63.200 -0.064 0.000 0.867 206 S HN 0.302 nan 8.310 nan 0.000 0.449 207 M N 1.046 120.580 119.600 -0.109 0.000 2.149 207 M HA -0.124 4.356 4.480 -0.001 0.000 0.261 207 M C 2.445 178.700 176.300 -0.073 0.000 1.064 207 M CA 1.464 56.695 55.300 -0.116 0.000 1.102 207 M CB -0.558 31.988 32.600 -0.089 0.000 1.369 207 M HN 0.399 nan 8.290 nan 0.000 0.408 208 A N 0.366 123.159 122.820 -0.046 0.000 1.969 208 A HA -0.156 4.164 4.320 -0.001 0.000 0.218 208 A C 1.900 179.480 177.584 -0.007 0.000 1.169 208 A CA 1.553 53.577 52.037 -0.023 0.000 0.635 208 A CB -0.565 18.427 19.000 -0.015 0.000 0.810 208 A HN 0.561 nan 8.150 nan 0.000 0.445 209 E N -0.052 120.143 120.200 -0.007 0.000 2.072 209 E HA -0.095 4.255 4.350 -0.001 0.000 0.190 209 E C 1.896 178.513 176.600 0.028 0.000 0.982 209 E CA 0.987 57.400 56.400 0.021 0.000 0.803 209 E CB -0.297 29.423 29.700 0.034 0.000 0.755 209 E HN 0.608 nan 8.360 nan 0.000 0.453 210 L N 0.827 122.041 121.223 -0.015 0.000 2.083 210 L HA -0.158 4.182 4.340 -0.001 0.000 0.209 210 L C 2.566 179.459 176.870 0.038 0.000 1.083 210 L CA 1.161 55.999 54.840 -0.003 0.000 0.752 210 L CB -0.508 41.487 42.059 -0.106 0.000 0.899 210 L HN 0.151 nan 8.230 nan 0.000 0.433 211 T N -1.207 113.352 114.554 0.009 0.000 2.777 211 T HA -0.265 4.085 4.350 -0.001 0.000 0.266 211 T C 1.847 176.603 174.700 0.094 0.000 1.040 211 T CA 1.408 63.531 62.100 0.038 0.000 1.141 211 T CB -0.098 68.767 68.868 -0.004 0.000 0.868 211 T HN 0.346 nan 8.240 nan 0.000 0.444 212 Q N 0.117 119.955 119.800 0.063 0.000 2.084 212 Q HA -0.103 4.237 4.340 -0.001 0.000 0.202 212 Q C 2.303 178.347 176.000 0.074 0.000 0.978 212 Q CA 1.168 57.010 55.803 0.065 0.000 0.844 212 Q CB -0.233 28.537 28.738 0.053 0.000 0.898 212 Q HN 0.412 nan 8.270 nan 0.000 0.426 213 L N 0.057 121.328 121.223 0.080 0.000 2.017 213 L HA -0.108 4.232 4.340 -0.001 0.000 0.208 213 L C 2.055 178.935 176.870 0.018 0.000 1.073 213 L CA 1.723 56.599 54.840 0.060 0.000 0.745 213 L CB -0.830 41.270 42.059 0.069 0.000 0.894 213 L HN 0.340 nan 8.230 nan 0.000 0.432 214 F N 0.847 120.744 119.950 -0.088 0.000 2.065 214 F HA -0.297 4.230 4.527 -0.000 0.000 0.298 214 F C 2.344 178.108 175.800 -0.061 0.000 1.112 214 F CA 2.194 60.130 58.000 -0.106 0.000 1.212 214 F CB -0.502 38.449 39.000 -0.081 0.000 0.975 214 F HN 0.265 nan 8.300 nan 0.000 0.476 215 N N 0.589 119.360 118.700 0.118 0.000 2.149 215 N HA -0.185 4.554 4.740 -0.001 0.000 0.188 215 N C 1.450 176.929 175.510 -0.052 0.000 1.019 215 N CA 1.577 54.645 53.050 0.031 0.000 0.857 215 N CB -0.702 37.836 38.487 0.085 0.000 0.997 215 N HN 0.374 nan 8.380 nan 0.000 0.426 216 D N 0.527 120.909 120.400 -0.031 0.000 2.117 216 D HA -0.074 4.566 4.640 -0.001 0.000 0.197 216 D C 1.860 178.119 176.300 -0.069 0.000 0.987 216 D CA 0.794 54.778 54.000 -0.028 0.000 0.829 216 D CB -0.054 40.752 40.800 0.010 0.000 0.961 216 D HN 0.151 nan 8.370 nan 0.000 0.460 217 M N 0.480 120.001 119.600 -0.132 0.000 2.394 217 M HA -0.022 4.458 4.480 -0.001 0.000 0.264 217 M C 1.672 177.854 176.300 -0.198 0.000 1.073 217 M CA 0.833 56.045 55.300 -0.146 0.000 1.111 217 M CB -0.592 31.888 32.600 -0.200 0.000 1.401 217 M HN 0.019 nan 8.290 nan 0.000 0.448 218 E N 0.717 120.750 120.200 -0.278 0.000 2.274 218 E HA -0.033 4.317 4.350 -0.001 0.000 0.194 218 E C 0.164 176.695 176.600 -0.115 0.000 0.996 218 E CA 0.247 56.506 56.400 -0.235 0.000 0.840 218 E CB 0.056 29.602 29.700 -0.257 0.000 0.772 218 E HN 0.613 nan 8.360 nan 0.000 0.491 219 E N 1.277 121.426 120.200 -0.086 0.000 2.392 219 E HA 0.115 4.464 4.350 -0.001 0.000 0.264 219 E C 0.113 176.688 176.600 -0.043 0.000 1.024 219 E CA -0.126 56.245 56.400 -0.048 0.000 0.903 219 E CB 0.879 30.559 29.700 -0.032 0.000 0.963 219 E HN 0.060 nan 8.360 nan 0.000 0.432 220 L N 1.674 122.877 121.223 -0.032 0.000 2.452 220 L HA 0.164 4.503 4.340 -0.001 0.000 0.267 220 L C -0.018 176.837 176.870 -0.026 0.000 1.188 220 L CA -0.612 54.211 54.840 -0.029 0.000 0.821 220 L CB 0.315 42.359 42.059 -0.025 0.000 1.102 220 L HN 0.254 nan 8.230 nan 0.000 0.470 221 V N 4.019 123.917 119.914 -0.027 0.000 2.311 221 V HA 0.331 4.451 4.120 -0.001 0.000 0.275 221 V C 0.230 176.305 176.094 -0.031 0.000 1.022 221 V CA -0.356 61.929 62.300 -0.025 0.000 0.830 221 V CB 1.160 32.970 31.823 -0.023 0.000 1.012 221 V HN 0.380 nan 8.190 nan 0.000 0.452 222 I N 2.929 123.483 120.570 -0.027 0.000 2.607 222 I HA 0.422 4.592 4.170 -0.001 0.000 0.305 222 I C 0.616 176.716 176.117 -0.029 0.000 0.995 222 I CA -0.987 60.294 61.300 -0.031 0.000 1.148 222 I CB 1.547 39.534 38.000 -0.021 0.000 1.323 222 I HN 0.621 nan 8.210 nan 0.000 0.461 223 E N 3.011 123.188 120.200 -0.038 0.000 2.459 223 E HA -0.027 4.322 4.350 -0.001 0.000 0.264 223 E C -0.802 175.798 176.600 0.001 0.000 1.055 223 E CA 0.398 56.786 56.400 -0.021 0.000 0.957 223 E CB 0.577 30.270 29.700 -0.011 0.000 0.952 223 E HN 0.433 nan 8.360 nan 0.000 0.448 224 Q N 2.318 122.125 119.800 0.012 0.000 2.275 224 Q HA 0.304 4.644 4.340 -0.001 0.000 0.266 224 Q C -1.093 174.919 176.000 0.020 0.000 1.002 224 Q CA -0.399 55.412 55.803 0.013 0.000 0.761 224 Q CB 2.016 30.759 28.738 0.008 0.000 1.255 224 Q HN 0.482 nan 8.270 nan 0.000 0.446 225 Q N 0.000 119.811 119.800 0.019 0.000 2.315 225 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 225 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 225 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 225 Q HN 0.000 nan 8.270 nan 0.000 0.481