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 2qeo_1_A DATA FIRST_RESID 1 DATA SEQUENCE ETVQDcENKL PPSLKSRLcE IRRYEIIEGP EMDKHIHcVM RALDFVYEDG DATA SEQUENCE RGDYHKLYDP LNIIELDKRH DVNLEKcIGE CVQVPTSERA HVFYKcLLKS DATA SEQUENCE TTGRTFKKVF DLMELKKAGK VPQHQRYTAE FVQIMKDYDK ALNc 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.591 176.600 -0.014 0.000 1.382 1 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 1 E CB 0.000 29.704 29.700 0.006 0.000 0.812 2 T N -0.584 113.969 114.554 -0.001 0.000 2.897 2 T HA 0.356 4.704 4.350 -0.002 0.000 0.278 2 T C 1.317 176.027 174.700 0.017 0.000 0.981 2 T CA -0.349 61.749 62.100 -0.003 0.000 0.973 2 T CB 1.339 70.216 68.868 0.014 0.000 1.092 2 T HN 0.190 nan 8.240 nan 0.000 0.543 3 V N 1.048 120.977 119.914 0.025 0.000 2.407 3 V HA -0.170 3.949 4.120 -0.002 0.000 0.248 3 V C 3.013 179.174 176.094 0.112 0.000 1.055 3 V CA 2.313 64.655 62.300 0.071 0.000 1.049 3 V CB -1.107 30.782 31.823 0.108 0.000 0.662 3 V HN 1.010 nan 8.190 nan 0.000 0.455 4 Q N -0.156 119.706 119.800 0.104 0.000 2.084 4 Q HA -0.241 4.097 4.340 -0.002 0.000 0.202 4 Q C 1.943 177.986 176.000 0.071 0.000 0.978 4 Q CA 2.077 57.937 55.803 0.094 0.000 0.844 4 Q CB -0.137 28.654 28.738 0.088 0.000 0.898 4 Q HN 0.650 nan 8.270 nan 0.000 0.426 5 D N -0.136 120.299 120.400 0.059 0.000 2.097 5 D HA -0.163 4.475 4.640 -0.002 0.000 0.195 5 D C 2.031 178.372 176.300 0.068 0.000 0.989 5 D CA 1.413 55.442 54.000 0.049 0.000 0.827 5 D CB -0.411 40.410 40.800 0.036 0.000 0.966 5 D HN 0.393 nan 8.370 nan 0.000 0.456 6 c N 1.229 119.884 118.600 0.092 0.000 2.413 6 c HA -0.118 4.450 4.570 -0.002 0.000 0.276 6 c C 2.608 176.818 174.090 0.199 0.000 1.248 6 c CA 0.548 56.966 56.329 0.149 0.000 1.742 6 c CB -0.936 41.654 42.510 0.134 0.000 2.017 6 c HN 0.420 nan 8.230 nan 0.000 0.481 7 E N 0.847 121.157 120.200 0.183 0.000 2.150 7 E HA -0.135 4.214 4.350 -0.002 0.000 0.193 7 E C 1.690 178.300 176.600 0.017 0.000 0.985 7 E CA 0.751 57.203 56.400 0.085 0.000 0.814 7 E CB -0.241 29.512 29.700 0.089 0.000 0.752 7 E HN 0.604 nan 8.360 nan 0.000 0.466 8 N N 1.430 120.150 118.700 0.034 0.000 2.309 8 N HA -0.143 4.595 4.740 -0.002 0.000 0.182 8 N C 1.336 176.852 175.510 0.009 0.000 1.018 8 N CA 1.068 54.126 53.050 0.014 0.000 0.876 8 N CB -0.027 38.471 38.487 0.019 0.000 0.972 8 N HN 0.298 nan 8.380 nan 0.000 0.434 9 K N 0.113 120.528 120.400 0.024 0.000 2.397 9 K HA 0.181 4.499 4.320 -0.002 0.000 0.202 9 K C 0.028 176.633 176.600 0.008 0.000 1.022 9 K CA -0.185 56.114 56.287 0.020 0.000 1.141 9 K CB 0.054 32.575 32.500 0.035 0.000 0.857 9 K HN -0.014 nan 8.250 nan 0.000 0.514 10 L N 3.575 124.784 121.223 -0.024 0.000 2.485 10 L HA 0.148 4.486 4.340 -0.002 0.000 0.275 10 L C -1.863 174.977 176.870 -0.049 0.000 1.207 10 L CA -1.784 53.011 54.840 -0.074 0.000 0.855 10 L CB 0.180 42.140 42.059 -0.165 0.000 1.114 10 L HN 0.150 nan 8.230 nan 0.000 0.485 11 P HA 0.140 nan 4.420 nan 0.000 0.275 11 P C -2.280 174.999 177.300 -0.035 0.000 1.228 11 P CA -1.582 61.501 63.100 -0.029 0.000 0.786 11 P CB 0.258 31.946 31.700 -0.020 0.000 0.927 12 P HA -0.227 nan 4.420 nan 0.000 0.218 12 P C 1.638 178.922 177.300 -0.027 0.000 1.152 12 P CA 2.103 65.188 63.100 -0.025 0.000 0.857 12 P CB -0.427 31.263 31.700 -0.016 0.000 0.787 13 S N -1.929 113.757 115.700 -0.024 0.000 2.474 13 S HA -0.060 4.409 4.470 -0.002 0.000 0.235 13 S C 1.723 176.305 174.600 -0.030 0.000 0.997 13 S CA 0.963 59.151 58.200 -0.020 0.000 0.949 13 S CB -1.098 62.095 63.200 -0.012 0.000 0.766 13 S HN 0.134 nan 8.310 nan 0.000 0.517 14 L N -0.419 120.774 121.223 -0.049 0.000 2.577 14 L HA 0.309 4.648 4.340 -0.002 0.000 0.225 14 L C 2.480 179.294 176.870 -0.093 0.000 1.053 14 L CA 0.138 54.933 54.840 -0.075 0.000 0.866 14 L CB -0.156 41.838 42.059 -0.108 0.000 1.132 14 L HN 0.139 nan 8.230 nan 0.000 0.486 15 K N 0.667 121.017 120.400 -0.084 0.000 2.103 15 K HA -0.173 4.145 4.320 -0.002 0.000 0.207 15 K C 2.178 178.746 176.600 -0.054 0.000 1.048 15 K CA 1.830 58.073 56.287 -0.074 0.000 0.930 15 K CB -0.069 32.398 32.500 -0.056 0.000 0.716 15 K HN 0.312 nan 8.250 nan 0.000 0.444 16 S N 0.351 116.026 115.700 -0.042 0.000 2.507 16 S HA -0.066 4.402 4.470 -0.002 0.000 0.235 16 S C 1.300 175.882 174.600 -0.030 0.000 0.988 16 S CA 0.526 58.707 58.200 -0.031 0.000 0.944 16 S CB -0.026 63.161 63.200 -0.023 0.000 0.762 16 S HN 0.252 nan 8.310 nan 0.000 0.526 17 R N -0.215 120.262 120.500 -0.038 0.000 2.577 17 R HA 0.384 4.723 4.340 -0.002 0.000 0.344 17 R C 1.059 177.333 176.300 -0.043 0.000 1.037 17 R CA -0.275 55.806 56.100 -0.032 0.000 1.102 17 R CB -0.070 30.216 30.300 -0.023 0.000 1.313 17 R HN 0.195 nan 8.270 nan 0.000 0.561 18 L N 0.873 122.063 121.223 -0.055 0.000 2.064 18 L HA -0.320 4.018 4.340 -0.002 0.000 0.216 18 L C 1.663 178.509 176.870 -0.040 0.000 1.077 18 L CA 1.928 56.733 54.840 -0.058 0.000 0.766 18 L CB -0.454 41.575 42.059 -0.050 0.000 0.890 18 L HN 0.297 nan 8.230 nan 0.000 0.435 19 c N -0.934 117.648 118.600 -0.031 0.000 2.450 19 c HA -0.078 4.490 4.570 -0.002 0.000 0.279 19 c C 2.465 176.540 174.090 -0.024 0.000 1.335 19 c CA 0.566 56.880 56.329 -0.025 0.000 1.749 19 c CB -0.891 41.608 42.510 -0.018 0.000 1.963 19 c HN 0.589 nan 8.230 nan 0.000 0.501 20 E N 1.205 121.396 120.200 -0.016 0.000 2.031 20 E HA -0.152 4.196 4.350 -0.002 0.000 0.193 20 E C 1.973 178.569 176.600 -0.008 0.000 0.994 20 E CA 1.219 57.618 56.400 -0.001 0.000 0.800 20 E CB -0.191 29.515 29.700 0.010 0.000 0.752 20 E HN 0.591 nan 8.360 nan 0.000 0.447 21 I N 0.849 121.410 120.570 -0.015 0.000 2.145 21 I HA -0.338 3.831 4.170 -0.002 0.000 0.244 21 I C 2.415 178.467 176.117 -0.109 0.000 1.075 21 I CA 1.425 62.717 61.300 -0.014 0.000 1.332 21 I CB -0.347 37.642 38.000 -0.019 0.000 1.033 21 I HN 0.061 nan 8.210 nan 0.000 0.410 22 R N 0.388 120.811 120.500 -0.128 0.000 2.236 22 R HA 0.022 4.361 4.340 -0.002 0.000 0.208 22 R C 1.826 177.916 176.300 -0.351 0.000 1.036 22 R CA 0.361 56.319 56.100 -0.237 0.000 1.001 22 R CB -0.008 30.239 30.300 -0.088 0.000 0.896 22 R HN 0.398 nan 8.270 nan 0.000 0.464 23 R N -0.294 120.099 120.500 -0.178 0.000 2.320 23 R HA 0.038 4.377 4.340 -0.002 0.000 0.211 23 R C -0.450 175.901 176.300 0.085 0.000 0.931 23 R CA 0.078 56.154 56.100 -0.039 0.000 1.071 23 R CB 0.119 30.439 30.300 0.035 0.000 1.025 23 R HN 0.184 nan 8.270 nan 0.000 0.495 24 Y N 0.012 120.309 120.300 -0.004 0.000 4.366 24 Y HA -0.246 4.303 4.550 -0.002 0.000 0.236 24 Y C -0.428 175.491 175.900 0.032 0.000 1.142 24 Y CA 0.055 58.155 58.100 -0.000 0.000 2.024 24 Y CB -2.494 35.885 38.460 -0.135 0.000 1.621 24 Y HN 0.234 nan 8.280 nan 0.000 0.694 25 E N 1.234 121.519 120.200 0.141 0.000 2.360 25 E HA 0.251 4.600 4.350 -0.002 0.000 0.269 25 E C 0.352 177.057 176.600 0.174 0.000 1.022 25 E CA -0.589 55.884 56.400 0.123 0.000 0.887 25 E CB 0.983 30.729 29.700 0.077 0.000 0.990 25 E HN 0.068 nan 8.360 nan 0.000 0.426 26 I N 3.961 124.631 120.570 0.166 0.000 2.471 26 I HA 0.184 4.352 4.170 -0.002 0.000 0.286 26 I C 0.326 176.552 176.117 0.181 0.000 1.079 26 I CA 0.044 61.478 61.300 0.223 0.000 1.398 26 I CB -0.150 37.944 38.000 0.158 0.000 1.403 26 I HN 0.424 nan 8.210 nan 0.000 0.530 27 I N 5.710 126.420 120.570 0.232 0.000 2.478 27 I HA 0.241 4.410 4.170 -0.002 0.000 0.287 27 I C 0.183 176.437 176.117 0.229 0.000 1.042 27 I CA -0.815 60.587 61.300 0.169 0.000 1.067 27 I CB 2.044 40.115 38.000 0.117 0.000 1.233 27 I HN 0.426 nan 8.210 nan 0.000 0.431 28 E N 3.840 124.135 120.200 0.158 0.000 2.349 28 E HA 0.729 5.077 4.350 -0.002 0.000 0.262 28 E C 0.260 176.948 176.600 0.146 0.000 1.088 28 E CA -0.072 56.422 56.400 0.157 0.000 0.899 28 E CB 1.636 31.383 29.700 0.079 0.000 1.044 28 E HN 0.876 nan 8.360 nan 0.000 0.420 29 G N 1.187 110.078 108.800 0.151 0.000 2.326 29 G HA2 -0.031 3.927 3.960 -0.002 0.000 0.413 29 G HA3 -0.031 3.927 3.960 -0.002 0.000 0.413 29 G C -2.540 172.434 174.900 0.123 0.000 1.444 29 G CA -0.602 44.563 45.100 0.108 0.000 1.002 29 G HN 0.278 nan 8.290 nan 0.000 0.649 30 P HA 0.070 nan 4.420 nan 0.000 0.222 30 P C 1.302 178.641 177.300 0.065 0.000 1.153 30 P CA 0.998 64.144 63.100 0.076 0.000 0.798 30 P CB 0.308 32.038 31.700 0.051 0.000 0.796 31 E N -0.605 119.627 120.200 0.053 0.000 2.106 31 E HA -0.055 4.294 4.350 -0.002 0.000 0.192 31 E C 1.959 178.585 176.600 0.043 0.000 0.984 31 E CA 1.037 57.461 56.400 0.039 0.000 0.806 31 E CB -0.513 29.199 29.700 0.020 0.000 0.750 31 E HN 0.242 nan 8.360 nan 0.000 0.458 32 M N 0.782 120.409 119.600 0.045 0.000 2.236 32 M HA -0.075 4.404 4.480 -0.002 0.000 0.266 32 M C 1.375 177.573 176.300 -0.171 0.000 1.070 32 M CA 0.923 56.205 55.300 -0.030 0.000 1.137 32 M CB -0.721 31.892 32.600 0.023 0.000 1.378 32 M HN -0.053 nan 8.290 nan 0.000 0.426 33 D N 0.862 121.305 120.400 0.071 0.000 2.133 33 D HA -0.185 4.453 4.640 -0.002 0.000 0.192 33 D C 2.005 178.344 176.300 0.065 0.000 1.001 33 D CA 1.350 55.440 54.000 0.150 0.000 0.844 33 D CB -0.191 40.725 40.800 0.194 0.000 0.944 33 D HN 0.362 nan 8.370 nan 0.000 0.447 34 K N -0.562 119.873 120.400 0.057 0.000 2.001 34 K HA -0.168 4.150 4.320 -0.002 0.000 0.208 34 K C 2.205 178.859 176.600 0.090 0.000 1.048 34 K CA 1.144 57.468 56.287 0.062 0.000 0.932 34 K CB -0.270 32.260 32.500 0.051 0.000 0.715 34 K HN 0.223 nan 8.250 nan 0.000 0.437 35 H N 1.057 120.105 119.070 -0.038 0.000 2.353 35 H HA -0.066 4.489 4.556 -0.003 0.000 0.300 35 H C 1.757 177.044 175.328 -0.069 0.000 1.090 35 H CA 1.583 57.603 56.048 -0.048 0.000 1.327 35 H CB 0.039 29.754 29.762 -0.078 0.000 1.383 35 H HN 0.040 nan 8.280 nan 0.000 0.508 36 I N 0.279 120.676 120.570 -0.288 0.000 2.394 36 I HA -0.190 3.978 4.170 -0.002 0.000 0.251 36 I C 2.290 178.315 176.117 -0.153 0.000 1.136 36 I CA 1.537 62.590 61.300 -0.412 0.000 1.425 36 I CB -1.526 36.091 38.000 -0.639 0.000 1.079 36 I HN 0.460 nan 8.210 nan 0.000 0.425 37 H N 0.196 119.207 119.070 -0.099 0.000 2.352 37 H HA -0.228 4.327 4.556 -0.003 0.000 0.299 37 H C 2.578 177.889 175.328 -0.029 0.000 1.097 37 H CA 2.506 58.549 56.048 -0.009 0.000 1.311 37 H CB -0.064 29.710 29.762 0.021 0.000 1.377 37 H HN 0.350 nan 8.280 nan 0.000 0.504 38 c N 0.073 118.713 118.600 0.066 0.000 2.413 38 c HA -0.136 4.432 4.570 -0.002 0.000 0.276 38 c C 2.954 176.991 174.090 -0.088 0.000 1.236 38 c CA 1.571 57.904 56.329 0.007 0.000 1.735 38 c CB -1.318 41.201 42.510 0.016 0.000 2.031 38 c HN 0.675 nan 8.230 nan 0.000 0.474 39 V N -0.644 119.171 119.914 -0.165 0.000 2.488 39 V HA -0.081 4.038 4.120 -0.002 0.000 0.246 39 V C 2.231 178.317 176.094 -0.014 0.000 1.046 39 V CA 1.837 64.089 62.300 -0.080 0.000 1.053 39 V CB -0.859 30.957 31.823 -0.013 0.000 0.679 39 V HN 0.435 nan 8.190 nan 0.000 0.458 40 M N 0.043 119.665 119.600 0.037 0.000 2.175 40 M HA 0.004 4.482 4.480 -0.002 0.000 0.264 40 M C 2.446 178.719 176.300 -0.045 0.000 1.063 40 M CA 1.528 56.920 55.300 0.153 0.000 1.119 40 M CB -1.223 31.508 32.600 0.219 0.000 1.377 40 M HN 0.359 nan 8.290 nan 0.000 0.415 41 R N 0.160 120.560 120.500 -0.167 0.000 2.075 41 R HA 0.010 4.349 4.340 -0.002 0.000 0.232 41 R C 2.182 178.376 176.300 -0.176 0.000 1.126 41 R CA 1.560 57.548 56.100 -0.187 0.000 0.963 41 R CB -1.148 29.041 30.300 -0.185 0.000 0.858 41 R HN 0.406 nan 8.270 nan 0.000 0.435 42 A N 0.848 123.575 122.820 -0.155 0.000 2.024 42 A HA -0.086 4.232 4.320 -0.002 0.000 0.220 42 A C 2.044 179.468 177.584 -0.267 0.000 1.164 42 A CA 1.162 53.101 52.037 -0.164 0.000 0.643 42 A CB -0.313 18.620 19.000 -0.111 0.000 0.806 42 A HN 0.230 nan 8.150 nan 0.000 0.451 43 L N -1.935 119.039 121.223 -0.415 0.000 2.640 43 L HA 0.171 4.509 4.340 -0.002 0.000 0.230 43 L C 0.063 176.348 176.870 -0.975 0.000 1.123 43 L CA 0.176 54.579 54.840 -0.729 0.000 0.900 43 L CB 0.110 41.565 42.059 -1.007 0.000 1.146 43 L HN 0.263 nan 8.230 nan 0.000 0.484 44 D N -1.363 118.685 120.400 -0.587 0.000 3.102 44 D HA -0.168 4.470 4.640 -0.002 0.000 0.210 44 D C 0.582 176.713 176.300 -0.282 0.000 1.077 44 D CA 0.575 54.335 54.000 -0.399 0.000 0.969 44 D CB -1.089 39.497 40.800 -0.357 0.000 1.084 44 D HN 0.178 nan 8.370 nan 0.000 0.432 45 F N 0.067 119.983 119.950 -0.056 0.000 2.743 45 F HA 0.163 4.689 4.527 -0.001 0.000 0.297 45 F C 1.366 177.135 175.800 -0.051 0.000 1.131 45 F CA 0.284 58.301 58.000 0.028 0.000 1.426 45 F CB 0.403 39.533 39.000 0.216 0.000 1.116 45 F HN -0.004 nan 8.300 nan 0.000 0.583 46 V N -4.259 115.659 119.914 0.006 0.000 3.049 46 V HA 0.514 4.632 4.120 -0.002 0.000 0.309 46 V C -0.637 175.342 176.094 -0.192 0.000 1.148 46 V CA -1.681 60.562 62.300 -0.096 0.000 0.990 46 V CB 1.352 33.155 31.823 -0.035 0.000 1.039 46 V HN -0.046 nan 8.190 nan 0.000 0.430 47 Y N 0.780 121.055 120.300 -0.042 0.000 2.220 47 Y HA 0.302 4.851 4.550 -0.003 0.000 0.347 47 Y C 1.955 177.861 175.900 0.010 0.000 1.311 47 Y CA 0.626 58.718 58.100 -0.013 0.000 1.593 47 Y CB 0.439 38.896 38.460 -0.005 0.000 1.419 47 Y HN 0.798 nan 8.280 nan 0.000 0.614 48 E N 0.175 120.519 120.200 0.240 0.000 2.153 48 E HA -0.207 4.142 4.350 -0.002 0.000 0.194 48 E C 1.237 177.990 176.600 0.255 0.000 0.988 48 E CA 1.347 57.865 56.400 0.198 0.000 0.811 48 E CB -0.092 29.698 29.700 0.151 0.000 0.746 48 E HN 0.671 nan 8.360 nan 0.000 0.466 49 D N -0.861 119.664 120.400 0.210 0.000 2.355 49 D HA -0.027 4.612 4.640 -0.002 0.000 0.218 49 D C 1.304 177.744 176.300 0.233 0.000 1.004 49 D CA 0.943 55.048 54.000 0.176 0.000 0.880 49 D CB 0.392 41.247 40.800 0.092 0.000 0.911 49 D HN 0.247 nan 8.370 nan 0.000 0.528 50 G N 0.658 109.616 108.800 0.263 0.000 2.179 50 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.220 50 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.220 50 G C 0.265 175.230 174.900 0.109 0.000 0.990 50 G CA -0.031 45.202 45.100 0.222 0.000 0.646 50 G HN 0.582 nan 8.290 nan 0.000 0.517 51 R N 1.245 121.801 120.500 0.093 0.000 2.449 51 R HA 0.450 4.789 4.340 -0.002 0.000 0.296 51 R C 1.238 177.447 176.300 -0.153 0.000 1.047 51 R CA 0.393 56.488 56.100 -0.008 0.000 1.018 51 R CB 0.010 30.323 30.300 0.020 0.000 0.962 51 R HN 0.449 nan 8.270 nan 0.000 0.428 52 G N 2.785 111.165 108.800 -0.700 0.000 2.391 52 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.234 52 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.234 52 G C -0.529 174.112 174.900 -0.432 0.000 1.284 52 G CA -0.227 44.034 45.100 -1.397 0.000 0.873 52 G HN 0.721 nan 8.290 nan 0.000 0.549 53 D N 1.482 121.767 120.400 -0.192 0.000 2.454 53 D HA 0.086 4.725 4.640 -0.002 0.000 0.225 53 D C 0.953 177.321 176.300 0.112 0.000 1.081 53 D CA -0.775 53.255 54.000 0.049 0.000 0.864 53 D CB 0.426 41.161 40.800 -0.109 0.000 1.040 53 D HN 0.415 nan 8.370 nan 0.000 0.517 54 Y N 3.994 124.265 120.300 -0.048 0.000 2.132 54 Y HA -0.324 4.224 4.550 -0.003 0.000 0.280 54 Y C 1.627 177.477 175.900 -0.082 0.000 1.193 54 Y CA 1.961 59.993 58.100 -0.113 0.000 1.157 54 Y CB 0.143 38.401 38.460 -0.335 0.000 0.966 54 Y HN 0.585 nan 8.280 nan 0.000 0.511 55 H N -0.745 118.512 119.070 0.312 0.000 2.551 55 H HA 0.057 4.612 4.556 -0.002 0.000 0.266 55 H C 1.414 176.836 175.328 0.157 0.000 0.977 55 H CA 0.721 56.913 56.048 0.241 0.000 1.163 55 H CB 0.293 30.176 29.762 0.201 0.000 1.381 55 H HN 0.296 nan 8.280 nan 0.000 0.581 56 K N 0.361 120.897 120.400 0.226 0.000 2.393 56 K HA 0.181 4.500 4.320 -0.002 0.000 0.193 56 K C 1.488 178.221 176.600 0.222 0.000 1.026 56 K CA 0.107 56.526 56.287 0.221 0.000 1.064 56 K CB 0.960 33.607 32.500 0.244 0.000 0.833 56 K HN 0.291 nan 8.250 nan 0.000 0.521 57 L N -1.805 119.485 121.223 0.112 0.000 2.953 57 L HA 0.118 4.456 4.340 -0.002 0.000 0.258 57 L C 1.888 178.703 176.870 -0.091 0.000 1.100 57 L CA -0.005 54.832 54.840 -0.004 0.000 0.971 57 L CB 0.003 42.027 42.059 -0.058 0.000 1.474 57 L HN -0.034 nan 8.230 nan 0.000 0.540 58 Y N 1.546 121.710 120.300 -0.226 0.000 2.089 58 Y HA -0.301 4.247 4.550 -0.003 0.000 0.282 58 Y C 2.185 178.003 175.900 -0.136 0.000 1.139 58 Y CA 2.226 60.156 58.100 -0.284 0.000 1.123 58 Y CB 0.141 38.398 38.460 -0.340 0.000 0.980 58 Y HN 0.154 nan 8.280 nan 0.000 0.493 59 D N -0.146 120.250 120.400 -0.006 0.000 2.091 59 D HA -0.089 4.549 4.640 -0.002 0.000 0.199 59 D C -0.373 175.854 176.300 -0.120 0.000 0.980 59 D CA 1.646 55.605 54.000 -0.067 0.000 0.831 59 D CB -1.784 39.076 40.800 0.099 0.000 0.987 59 D HN 0.275 nan 8.370 nan 0.000 0.460 60 P HA -0.132 nan 4.420 nan 0.000 0.216 60 P C 1.806 179.004 177.300 -0.170 0.000 1.154 60 P CA 0.934 63.989 63.100 -0.075 0.000 0.865 60 P CB -0.028 31.666 31.700 -0.010 0.000 0.789 61 L N -1.022 120.031 121.223 -0.285 0.000 2.005 61 L HA -0.143 4.196 4.340 -0.002 0.000 0.207 61 L C 2.222 178.815 176.870 -0.461 0.000 1.072 61 L CA 1.457 55.992 54.840 -0.509 0.000 0.744 61 L CB -0.863 40.695 42.059 -0.834 0.000 0.895 61 L HN 0.013 nan 8.230 nan 0.000 0.433 62 N N 0.140 118.615 118.700 -0.375 0.000 2.289 62 N HA -0.128 4.611 4.740 -0.002 0.000 0.184 62 N C 1.863 177.305 175.510 -0.112 0.000 1.016 62 N CA 1.283 54.225 53.050 -0.180 0.000 0.872 62 N CB -0.017 38.294 38.487 -0.294 0.000 0.973 62 N HN 0.385 nan 8.380 nan 0.000 0.433 63 I N 0.844 121.342 120.570 -0.120 0.000 2.353 63 I HA -0.165 4.004 4.170 -0.002 0.000 0.248 63 I C 1.952 178.034 176.117 -0.059 0.000 1.119 63 I CA 0.555 61.814 61.300 -0.068 0.000 1.417 63 I CB -0.001 37.968 38.000 -0.053 0.000 1.078 63 I HN 0.001 nan 8.210 nan 0.000 0.421 64 I N 0.114 120.633 120.570 -0.086 0.000 2.202 64 I HA -0.115 4.054 4.170 -0.002 0.000 0.242 64 I C 1.037 177.124 176.117 -0.051 0.000 1.091 64 I CA 1.358 62.612 61.300 -0.078 0.000 1.368 64 I CB -0.759 37.162 38.000 -0.132 0.000 1.058 64 I HN 0.280 nan 8.210 nan 0.000 0.410 65 E N 0.375 120.557 120.200 -0.030 0.000 2.311 65 E HA 0.248 4.596 4.350 -0.002 0.000 0.281 65 E C -1.528 175.121 176.600 0.082 0.000 0.905 65 E CA -0.615 55.799 56.400 0.023 0.000 0.778 65 E CB 2.025 31.744 29.700 0.030 0.000 1.240 65 E HN -0.053 nan 8.360 nan 0.000 0.410 66 L N 4.275 125.510 121.223 0.020 0.000 2.313 66 L HA 0.449 4.788 4.340 -0.002 0.000 0.282 66 L C -1.167 175.677 176.870 -0.044 0.000 1.092 66 L CA 0.647 55.489 54.840 0.003 0.000 0.831 66 L CB 0.815 42.865 42.059 -0.015 0.000 1.159 66 L HN 0.471 nan 8.230 nan 0.000 0.442 67 D N 3.011 123.356 120.400 -0.091 0.000 2.688 67 D HA 0.111 4.749 4.640 -0.002 0.000 0.210 67 D C 0.253 176.403 176.300 -0.249 0.000 1.333 67 D CA -0.337 53.498 54.000 -0.276 0.000 0.920 67 D CB 1.243 41.661 40.800 -0.636 0.000 1.554 67 D HN 0.663 nan 8.370 nan 0.000 0.579 68 K N 2.050 122.374 120.400 -0.125 0.000 2.519 68 K HA -0.005 4.314 4.320 -0.002 0.000 0.196 68 K C 1.155 177.726 176.600 -0.049 0.000 1.041 68 K CA 0.554 56.819 56.287 -0.037 0.000 0.954 68 K CB 0.377 32.874 32.500 -0.004 0.000 0.774 68 K HN 0.178 nan 8.250 nan 0.000 0.480 69 R N 0.091 120.491 120.500 -0.168 0.000 2.236 69 R HA 0.019 4.358 4.340 -0.002 0.000 0.208 69 R C 1.696 177.941 176.300 -0.090 0.000 1.036 69 R CA 0.508 56.527 56.100 -0.135 0.000 1.001 69 R CB -0.189 30.005 30.300 -0.177 0.000 0.896 69 R HN 0.366 nan 8.270 nan 0.000 0.464 70 H N 0.903 119.945 119.070 -0.047 0.000 2.290 70 H HA -0.167 4.389 4.556 -0.001 0.000 0.298 70 H C 1.662 176.992 175.328 0.003 0.000 1.087 70 H CA 1.840 57.843 56.048 -0.075 0.000 1.291 70 H CB -0.510 29.154 29.762 -0.163 0.000 1.369 70 H HN 0.243 nan 8.280 nan 0.000 0.492 71 D N 0.644 121.193 120.400 0.248 0.000 2.127 71 D HA -0.152 4.487 4.640 -0.002 0.000 0.190 71 D C 2.299 178.743 176.300 0.241 0.000 1.000 71 D CA 1.999 56.199 54.000 0.332 0.000 0.839 71 D CB -0.245 40.771 40.800 0.360 0.000 0.955 71 D HN 0.089 nan 8.370 nan 0.000 0.446 72 V N 0.589 120.587 119.914 0.141 0.000 2.332 72 V HA -0.255 3.863 4.120 -0.002 0.000 0.248 72 V C 2.244 178.384 176.094 0.075 0.000 1.055 72 V CA 2.035 64.389 62.300 0.090 0.000 1.038 72 V CB -0.741 31.106 31.823 0.040 0.000 0.651 72 V HN 0.310 nan 8.190 nan 0.000 0.450 73 N N -0.007 118.724 118.700 0.052 0.000 2.171 73 N HA -0.022 4.717 4.740 -0.002 0.000 0.184 73 N C 1.827 177.350 175.510 0.023 0.000 1.021 73 N CA 1.108 54.163 53.050 0.009 0.000 0.854 73 N CB -0.367 38.103 38.487 -0.028 0.000 0.994 73 N HN 0.385 nan 8.380 nan 0.000 0.426 74 L N 1.369 122.633 121.223 0.068 0.000 2.042 74 L HA -0.158 4.180 4.340 -0.002 0.000 0.210 74 L C 2.242 179.271 176.870 0.265 0.000 1.076 74 L CA 1.192 56.123 54.840 0.152 0.000 0.749 74 L CB -0.248 41.842 42.059 0.051 0.000 0.893 74 L HN 0.127 nan 8.230 nan 0.000 0.432 75 E N -0.000 120.346 120.200 0.243 0.000 2.072 75 E HA -0.227 4.122 4.350 -0.002 0.000 0.190 75 E C 2.035 178.707 176.600 0.120 0.000 0.982 75 E CA 0.890 57.396 56.400 0.177 0.000 0.803 75 E CB -0.108 29.666 29.700 0.122 0.000 0.755 75 E HN 0.387 nan 8.360 nan 0.000 0.453 76 K N 0.638 121.093 120.400 0.092 0.000 2.001 76 K HA -0.176 4.143 4.320 -0.002 0.000 0.214 76 K C 2.203 178.853 176.600 0.083 0.000 1.050 76 K CA 2.076 58.400 56.287 0.061 0.000 0.934 76 K CB -0.171 32.346 32.500 0.028 0.000 0.718 76 K HN 0.121 nan 8.250 nan 0.000 0.443 77 c N 0.353 119.013 118.600 0.099 0.000 2.446 77 c HA 0.058 4.626 4.570 -0.002 0.000 0.279 77 c C 2.455 176.761 174.090 0.359 0.000 1.366 77 c CA 0.094 56.506 56.329 0.138 0.000 1.763 77 c CB -0.726 41.741 42.510 -0.073 0.000 1.929 77 c HN 0.487 nan 8.230 nan 0.000 0.509 78 I N 1.469 122.251 120.570 0.353 0.000 2.202 78 I HA -0.062 4.106 4.170 -0.002 0.000 0.242 78 I C 2.814 179.003 176.117 0.120 0.000 1.091 78 I CA 1.624 63.047 61.300 0.206 0.000 1.368 78 I CB -1.105 36.972 38.000 0.128 0.000 1.058 78 I HN 0.402 nan 8.210 nan 0.000 0.410 79 G N 1.059 109.920 108.800 0.101 0.000 2.574 79 G HA2 -0.300 3.658 3.960 -0.002 0.000 0.220 79 G HA3 -0.300 3.658 3.960 -0.002 0.000 0.220 79 G C 1.491 176.431 174.900 0.067 0.000 1.173 79 G CA 1.159 46.298 45.100 0.064 0.000 0.772 79 G HN 0.463 nan 8.290 nan 0.000 0.585 80 E N -0.136 120.116 120.200 0.086 0.000 2.047 80 E HA -0.149 4.200 4.350 -0.002 0.000 0.191 80 E C 2.821 179.476 176.600 0.092 0.000 0.987 80 E CA 1.389 57.835 56.400 0.077 0.000 0.799 80 E CB -0.415 29.327 29.700 0.070 0.000 0.752 80 E HN 0.664 nan 8.360 nan 0.000 0.449 81 C N -0.014 119.368 119.300 0.135 0.000 2.446 81 C HA 0.070 4.529 4.460 -0.002 0.000 0.279 81 C C 2.531 177.574 174.990 0.087 0.000 1.366 81 C CA -0.222 58.880 59.018 0.139 0.000 1.763 81 C CB -0.878 26.987 27.740 0.208 0.000 1.929 81 C HN 0.070 nan 8.230 nan 0.000 0.509 82 V N 0.998 120.950 119.914 0.063 0.000 3.141 82 V HA -0.125 3.994 4.120 -0.002 0.000 0.265 82 V C 2.481 178.595 176.094 0.033 0.000 1.126 82 V CA 1.864 64.185 62.300 0.036 0.000 1.141 82 V CB -0.815 31.019 31.823 0.018 0.000 0.743 82 V HN 0.689 nan 8.190 nan 0.000 0.492 83 Q N -0.576 119.249 119.800 0.041 0.000 2.282 83 Q HA 0.194 4.533 4.340 -0.002 0.000 0.206 83 Q C 0.318 176.340 176.000 0.036 0.000 0.878 83 Q CA -0.019 55.803 55.803 0.032 0.000 0.944 83 Q CB 1.298 30.053 28.738 0.030 0.000 1.100 83 Q HN 0.655 nan 8.270 nan 0.000 0.509 84 V N -2.600 117.342 119.914 0.047 0.000 2.881 84 V HA 0.627 4.745 4.120 -0.002 0.000 0.316 84 V C -2.716 173.408 176.094 0.050 0.000 1.070 84 V CA -3.010 59.319 62.300 0.049 0.000 0.976 84 V CB 1.208 33.067 31.823 0.059 0.000 1.038 84 V HN -0.149 nan 8.190 nan 0.000 0.446 85 P HA 0.046 nan 4.420 nan 0.000 0.266 85 P C 1.008 178.341 177.300 0.055 0.000 1.186 85 P CA 0.592 63.717 63.100 0.042 0.000 0.767 85 P CB 0.362 32.085 31.700 0.038 0.000 0.820 86 T N 0.771 115.353 114.554 0.046 0.000 2.881 86 T HA -0.147 4.201 4.350 -0.002 0.000 0.270 86 T C 1.733 176.463 174.700 0.050 0.000 1.068 86 T CA 1.946 64.080 62.100 0.056 0.000 1.131 86 T CB -0.608 68.281 68.868 0.035 0.000 0.871 86 T HN 0.524 nan 8.240 nan 0.000 0.479 87 S N -0.553 115.166 115.700 0.030 0.000 2.547 87 S HA 0.038 4.507 4.470 -0.002 0.000 0.235 87 S C 1.617 176.258 174.600 0.067 0.000 0.980 87 S CA 1.225 59.433 58.200 0.013 0.000 0.941 87 S CB -0.186 63.022 63.200 0.013 0.000 0.763 87 S HN 0.739 nan 8.310 nan 0.000 0.532 88 E N -0.372 119.891 120.200 0.106 0.000 2.639 88 E HA 0.244 4.593 4.350 -0.002 0.000 0.225 88 E C 1.856 178.569 176.600 0.188 0.000 0.921 88 E CA -0.292 56.195 56.400 0.145 0.000 1.184 88 E CB 0.239 30.000 29.700 0.101 0.000 1.160 88 E HN 0.494 nan 8.360 nan 0.000 0.547 89 R N 0.533 121.144 120.500 0.186 0.000 2.066 89 R HA -0.010 4.329 4.340 -0.002 0.000 0.232 89 R C 2.132 178.589 176.300 0.261 0.000 1.131 89 R CA 1.569 57.784 56.100 0.193 0.000 0.955 89 R CB -0.105 30.290 30.300 0.159 0.000 0.851 89 R HN 0.117 nan 8.270 nan 0.000 0.432 90 A N -0.143 122.859 122.820 0.304 0.000 1.902 90 A HA -0.233 4.085 4.320 -0.002 0.000 0.217 90 A C 2.055 179.881 177.584 0.402 0.000 1.181 90 A CA 1.758 53.989 52.037 0.322 0.000 0.623 90 A CB -0.990 18.148 19.000 0.230 0.000 0.818 90 A HN 0.646 nan 8.150 nan 0.000 0.443 91 H N -0.906 118.293 119.070 0.215 0.000 2.353 91 H HA -0.087 4.468 4.556 -0.002 0.000 0.300 91 H C 1.993 177.475 175.328 0.256 0.000 1.090 91 H CA 1.294 57.456 56.048 0.191 0.000 1.327 91 H CB 0.173 30.013 29.762 0.129 0.000 1.383 91 H HN 0.248 nan 8.280 nan 0.000 0.508 92 V N 0.759 120.824 119.914 0.251 0.000 2.343 92 V HA -0.250 3.869 4.120 -0.002 0.000 0.247 92 V C 2.219 178.436 176.094 0.205 0.000 1.051 92 V CA 1.775 64.165 62.300 0.148 0.000 1.036 92 V CB -0.775 31.121 31.823 0.121 0.000 0.654 92 V HN 0.390 nan 8.190 nan 0.000 0.451 93 F N 0.363 120.393 119.950 0.134 0.000 2.095 93 F HA -0.257 4.269 4.527 -0.002 0.000 0.298 93 F C 2.325 178.170 175.800 0.074 0.000 1.104 93 F CA 2.057 60.109 58.000 0.086 0.000 1.232 93 F CB -0.657 38.402 39.000 0.099 0.000 0.987 93 F HN 0.301 nan 8.300 nan 0.000 0.475 94 Y N 0.844 121.139 120.300 -0.009 0.000 2.200 94 Y HA -0.120 4.429 4.550 -0.002 0.000 0.290 94 Y C 2.370 178.238 175.900 -0.053 0.000 1.137 94 Y CA 1.948 60.015 58.100 -0.055 0.000 1.163 94 Y CB -0.439 38.188 38.460 0.278 0.000 0.988 94 Y HN -0.023 nan 8.280 nan 0.000 0.518 95 K N -0.536 119.989 120.400 0.209 0.000 2.057 95 K HA -0.211 4.107 4.320 -0.002 0.000 0.207 95 K C 2.408 178.947 176.600 -0.103 0.000 1.049 95 K CA 1.341 57.653 56.287 0.042 0.000 0.931 95 K CB -0.692 31.827 32.500 0.031 0.000 0.714 95 K HN 0.476 nan 8.250 nan 0.000 0.440 96 c N 1.199 119.726 118.600 -0.122 0.000 2.446 96 c HA -0.038 4.531 4.570 -0.002 0.000 0.277 96 c C 2.442 176.372 174.090 -0.267 0.000 1.275 96 c CA 0.420 56.656 56.329 -0.155 0.000 1.727 96 c CB -0.910 41.539 42.510 -0.101 0.000 2.010 96 c HN 0.420 nan 8.230 nan 0.000 0.486 97 L N 0.278 121.220 121.223 -0.469 0.000 2.046 97 L HA -0.121 4.217 4.340 -0.002 0.000 0.208 97 L C 2.617 179.255 176.870 -0.387 0.000 1.077 97 L CA 1.605 56.090 54.840 -0.593 0.000 0.747 97 L CB -0.517 40.854 42.059 -1.147 0.000 0.896 97 L HN 0.428 nan 8.230 nan 0.000 0.432 98 L N -0.516 120.503 121.223 -0.341 0.000 2.083 98 L HA -0.232 4.107 4.340 -0.002 0.000 0.209 98 L C 2.405 179.179 176.870 -0.160 0.000 1.083 98 L CA 1.347 56.048 54.840 -0.231 0.000 0.752 98 L CB -0.386 41.511 42.059 -0.271 0.000 0.899 98 L HN 0.203 nan 8.230 nan 0.000 0.433 99 K N -0.254 120.060 120.400 -0.143 0.000 2.366 99 K HA -0.002 4.317 4.320 -0.002 0.000 0.198 99 K C 1.160 177.703 176.600 -0.094 0.000 1.044 99 K CA 0.407 56.635 56.287 -0.098 0.000 0.973 99 K CB 0.058 32.512 32.500 -0.077 0.000 0.767 99 K HN 0.359 nan 8.250 nan 0.000 0.475 100 S N 0.127 115.756 115.700 -0.118 0.000 2.645 100 S HA 0.014 4.483 4.470 -0.002 0.000 0.266 100 S C 1.408 175.956 174.600 -0.088 0.000 1.258 100 S CA -0.224 57.917 58.200 -0.099 0.000 0.990 100 S CB 1.225 64.356 63.200 -0.115 0.000 0.967 100 S HN 0.255 nan 8.310 nan 0.000 0.556 101 T N -2.474 112.035 114.554 -0.074 0.000 3.051 101 T HA -0.054 4.294 4.350 -0.002 0.000 0.269 101 T C 1.410 176.076 174.700 -0.056 0.000 1.127 101 T CA 1.454 63.512 62.100 -0.071 0.000 1.107 101 T CB -1.060 67.760 68.868 -0.079 0.000 0.898 101 T HN 0.618 nan 8.240 nan 0.000 0.517 102 T N 1.001 115.532 114.554 -0.038 0.000 3.067 102 T HA 0.212 4.561 4.350 -0.002 0.000 0.261 102 T C 2.186 176.873 174.700 -0.022 0.000 1.110 102 T CA 0.644 62.772 62.100 0.047 0.000 1.113 102 T CB -0.671 68.251 68.868 0.091 0.000 0.917 102 T HN 0.624 nan 8.240 nan 0.000 0.499 103 G N 2.828 111.579 108.800 -0.082 0.000 2.476 103 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.218 103 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.218 103 G C 1.615 176.447 174.900 -0.115 0.000 1.164 103 G CA 1.087 46.129 45.100 -0.097 0.000 0.768 103 G HN 0.618 nan 8.290 nan 0.000 0.560 104 R N -0.570 119.860 120.500 -0.118 0.000 2.115 104 R HA 0.019 4.358 4.340 -0.002 0.000 0.230 104 R C 2.179 178.363 176.300 -0.194 0.000 1.111 104 R CA 1.832 57.837 56.100 -0.158 0.000 0.976 104 R CB -1.005 29.226 30.300 -0.115 0.000 0.870 104 R HN 0.219 nan 8.270 nan 0.000 0.445 105 T N 0.934 115.410 114.554 -0.130 0.000 2.896 105 T HA -0.056 4.293 4.350 -0.002 0.000 0.263 105 T C 1.217 175.803 174.700 -0.189 0.000 1.050 105 T CA 0.887 62.885 62.100 -0.170 0.000 1.140 105 T CB -0.294 68.518 68.868 -0.093 0.000 0.877 105 T HN 0.215 nan 8.240 nan 0.000 0.457 106 F N 2.814 122.580 119.950 -0.307 0.000 2.091 106 F HA -0.138 4.387 4.527 -0.002 0.000 0.299 106 F C 2.038 177.656 175.800 -0.303 0.000 1.103 106 F CA 1.330 59.132 58.000 -0.330 0.000 1.228 106 F CB -0.362 38.418 39.000 -0.366 0.000 0.984 106 F HN -0.024 nan 8.300 nan 0.000 0.477 107 K N 0.213 120.183 120.400 -0.717 0.000 2.113 107 K HA -0.226 4.093 4.320 -0.002 0.000 0.208 107 K C 2.042 178.432 176.600 -0.350 0.000 1.047 107 K CA 2.032 57.790 56.287 -0.883 0.000 0.928 107 K CB -0.245 31.731 32.500 -0.873 0.000 0.716 107 K HN 0.364 nan 8.250 nan 0.000 0.446 108 K N 0.409 120.621 120.400 -0.314 0.000 2.057 108 K HA -0.069 4.249 4.320 -0.002 0.000 0.206 108 K C 2.120 178.684 176.600 -0.059 0.000 1.050 108 K CA 1.025 57.175 56.287 -0.229 0.000 0.935 108 K CB -0.080 32.023 32.500 -0.660 0.000 0.715 108 K HN -0.076 nan 8.250 nan 0.000 0.439 109 V N 1.184 121.019 119.914 -0.131 0.000 2.358 109 V HA -0.230 3.889 4.120 -0.002 0.000 0.246 109 V C 1.985 178.132 176.094 0.089 0.000 1.047 109 V CA 1.574 63.846 62.300 -0.046 0.000 1.035 109 V CB -0.480 31.293 31.823 -0.083 0.000 0.658 109 V HN 0.195 nan 8.190 nan 0.000 0.452 110 F N 1.550 121.397 119.950 -0.171 0.000 2.075 110 F HA -0.193 4.333 4.527 -0.002 0.000 0.297 110 F C 2.209 178.097 175.800 0.147 0.000 1.113 110 F CA 2.086 60.096 58.000 0.017 0.000 1.218 110 F CB -0.495 38.318 39.000 -0.312 0.000 0.984 110 F HN 0.209 nan 8.300 nan 0.000 0.472 111 D N 0.432 121.142 120.400 0.516 0.000 2.104 111 D HA -0.198 4.441 4.640 -0.002 0.000 0.194 111 D C 2.434 178.982 176.300 0.414 0.000 0.994 111 D CA 1.601 55.909 54.000 0.512 0.000 0.830 111 D CB -0.608 40.550 40.800 0.596 0.000 0.959 111 D HN 0.317 nan 8.370 nan 0.000 0.452 112 L N -0.297 121.069 121.223 0.238 0.000 2.201 112 L HA -0.120 4.218 4.340 -0.002 0.000 0.212 112 L C 2.137 179.006 176.870 -0.001 0.000 1.105 112 L CA 0.645 55.460 54.840 -0.042 0.000 0.775 112 L CB -0.090 41.815 42.059 -0.257 0.000 0.913 112 L HN 0.063 nan 8.230 nan 0.000 0.440 113 M N -0.965 118.654 119.600 0.031 0.000 2.486 113 M HA -0.057 4.422 4.480 -0.002 0.000 0.264 113 M C 1.937 178.178 176.300 -0.099 0.000 1.125 113 M CA 1.339 56.615 55.300 -0.041 0.000 1.144 113 M CB -0.129 32.456 32.600 -0.026 0.000 1.353 113 M HN 0.101 nan 8.290 nan 0.000 0.466 114 E N -0.045 120.112 120.200 -0.072 0.000 2.051 114 E HA -0.194 4.154 4.350 -0.002 0.000 0.192 114 E C 1.556 178.106 176.600 -0.084 0.000 0.991 114 E CA 1.404 57.761 56.400 -0.072 0.000 0.799 114 E CB -0.047 29.672 29.700 0.033 0.000 0.748 114 E HN 0.455 nan 8.360 nan 0.000 0.449 115 L N 0.871 122.064 121.223 -0.051 0.000 2.240 115 L HA -0.052 4.286 4.340 -0.002 0.000 0.211 115 L C 2.139 178.986 176.870 -0.037 0.000 1.106 115 L CA 1.331 56.115 54.840 -0.094 0.000 0.793 115 L CB -0.157 41.914 42.059 0.020 0.000 0.927 115 L HN -0.025 nan 8.230 nan 0.000 0.446 116 K N -0.433 119.952 120.400 -0.024 0.000 2.025 116 K HA -0.150 4.168 4.320 -0.002 0.000 0.207 116 K C 2.025 178.604 176.600 -0.035 0.000 1.049 116 K CA 1.267 57.537 56.287 -0.029 0.000 0.933 116 K CB -0.081 32.395 32.500 -0.041 0.000 0.714 116 K HN 0.189 nan 8.250 nan 0.000 0.438 117 K N 0.309 120.676 120.400 -0.055 0.000 2.147 117 K HA -0.078 4.241 4.320 -0.002 0.000 0.205 117 K C 1.906 178.490 176.600 -0.028 0.000 1.049 117 K CA 1.157 57.412 56.287 -0.052 0.000 0.936 117 K CB -0.021 32.430 32.500 -0.083 0.000 0.722 117 K HN 0.117 nan 8.250 nan 0.000 0.446 118 A N 0.385 123.190 122.820 -0.026 0.000 2.206 118 A HA 0.152 4.471 4.320 -0.002 0.000 0.211 118 A C 1.472 179.069 177.584 0.021 0.000 1.158 118 A CA 0.874 52.917 52.037 0.011 0.000 0.761 118 A CB -0.362 18.648 19.000 0.017 0.000 0.801 118 A HN 0.415 nan 8.150 nan 0.000 0.473 119 G N -0.538 108.264 108.800 0.005 0.000 2.148 119 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.254 119 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.254 119 G C 0.935 175.849 174.900 0.022 0.000 0.981 119 G CA 0.687 45.796 45.100 0.015 0.000 0.670 119 G HN 0.442 nan 8.290 nan 0.000 0.528 120 K N -0.376 120.034 120.400 0.016 0.000 2.305 120 K HA 0.279 4.598 4.320 -0.002 0.000 0.199 120 K C 1.312 177.931 176.600 0.032 0.000 1.047 120 K CA 1.392 57.695 56.287 0.027 0.000 0.976 120 K CB 0.298 32.802 32.500 0.008 0.000 0.765 120 K HN 1.107 nan 8.250 nan 0.000 0.474 121 V N -0.915 119.018 119.914 0.032 0.000 3.040 121 V HA 0.536 4.655 4.120 -0.002 0.000 0.312 121 V C -2.833 173.264 176.094 0.004 0.000 1.115 121 V CA -2.650 59.668 62.300 0.030 0.000 0.998 121 V CB 2.140 34.007 31.823 0.072 0.000 1.042 121 V HN -0.148 nan 8.190 nan 0.000 0.433 122 P HA 0.225 nan 4.420 nan 0.000 0.272 122 P C 0.197 177.505 177.300 0.013 0.000 1.230 122 P CA -0.054 63.064 63.100 0.030 0.000 0.788 122 P CB 0.853 32.596 31.700 0.073 0.000 0.949 123 Q N 0.809 120.668 119.800 0.099 0.000 2.181 123 Q HA -0.170 4.169 4.340 -0.002 0.000 0.205 123 Q C 1.722 177.762 176.000 0.067 0.000 0.980 123 Q CA 1.707 57.548 55.803 0.065 0.000 0.862 123 Q CB -0.627 28.152 28.738 0.069 0.000 0.905 123 Q HN 0.690 nan 8.270 nan 0.000 0.429 124 H N -0.793 118.258 119.070 -0.032 0.000 2.526 124 H HA 0.165 4.720 4.556 -0.002 0.000 0.274 124 H C 0.139 175.436 175.328 -0.051 0.000 0.999 124 H CA -0.260 55.767 56.048 -0.035 0.000 1.157 124 H CB -0.147 29.602 29.762 -0.022 0.000 1.407 124 H HN -0.015 nan 8.280 nan 0.000 0.568 125 Q N 2.365 121.922 119.800 -0.406 0.000 2.304 125 Q HA 0.010 4.348 4.340 -0.002 0.000 0.315 125 Q C -0.256 175.567 176.000 -0.295 0.000 1.075 125 Q CA 0.407 55.978 55.803 -0.386 0.000 0.988 125 Q CB 0.421 28.987 28.738 -0.286 0.000 1.146 125 Q HN 0.463 nan 8.270 nan 0.000 0.383 126 R N 2.797 123.149 120.500 -0.246 0.000 2.700 126 R HA 0.251 4.589 4.340 -0.002 0.000 0.253 126 R C -0.787 175.392 176.300 -0.202 0.000 1.091 126 R CA -0.911 55.088 56.100 -0.168 0.000 1.104 126 R CB 0.689 30.945 30.300 -0.073 0.000 1.202 126 R HN 0.676 nan 8.270 nan 0.000 0.532 127 Y N 2.026 122.203 120.300 -0.205 0.000 2.632 127 Y HA 0.072 4.621 4.550 -0.002 0.000 0.336 127 Y C -0.098 175.815 175.900 0.021 0.000 1.237 127 Y CA -0.035 57.986 58.100 -0.132 0.000 1.595 127 Y CB -0.222 38.183 38.460 -0.091 0.000 1.508 127 Y HN 0.516 nan 8.280 nan 0.000 0.480 128 T N -0.892 113.603 114.554 -0.097 0.000 2.937 128 T HA 0.613 4.962 4.350 -0.002 0.000 0.283 128 T C 1.341 176.002 174.700 -0.065 0.000 1.012 128 T CA -0.368 61.715 62.100 -0.028 0.000 0.997 128 T CB 1.483 70.343 68.868 -0.013 0.000 1.136 128 T HN 0.400 nan 8.240 nan 0.000 0.551 129 A N -0.234 122.571 122.820 -0.025 0.000 1.933 129 A HA -0.076 4.243 4.320 -0.002 0.000 0.218 129 A C 2.239 179.791 177.584 -0.054 0.000 1.175 129 A CA 1.887 53.903 52.037 -0.035 0.000 0.628 129 A CB -1.169 17.826 19.000 -0.009 0.000 0.814 129 A HN 1.018 nan 8.150 nan 0.000 0.444 130 E N -1.172 119.009 120.200 -0.032 0.000 2.058 130 E HA -0.234 4.114 4.350 -0.002 0.000 0.194 130 E C 1.788 178.353 176.600 -0.059 0.000 0.997 130 E CA 1.511 57.891 56.400 -0.032 0.000 0.801 130 E CB -0.287 29.408 29.700 -0.008 0.000 0.746 130 E HN 0.592 nan 8.360 nan 0.000 0.450 131 F N 1.029 120.864 119.950 -0.191 0.000 2.126 131 F HA -0.202 4.324 4.527 -0.003 0.000 0.299 131 F C 2.072 177.716 175.800 -0.261 0.000 1.096 131 F CA 1.220 59.074 58.000 -0.244 0.000 1.255 131 F CB -0.352 38.437 39.000 -0.350 0.000 0.997 131 F HN -0.120 nan 8.300 nan 0.000 0.479 132 V N 0.136 119.813 119.914 -0.394 0.000 2.407 132 V HA -0.315 3.804 4.120 -0.002 0.000 0.248 132 V C 2.333 178.267 176.094 -0.267 0.000 1.055 132 V CA 2.137 64.227 62.300 -0.350 0.000 1.049 132 V CB -0.772 30.950 31.823 -0.167 0.000 0.662 132 V HN 0.367 nan 8.190 nan 0.000 0.455 133 Q N -0.050 119.631 119.800 -0.198 0.000 2.123 133 Q HA -0.064 4.275 4.340 -0.002 0.000 0.199 133 Q C 1.927 177.833 176.000 -0.157 0.000 0.966 133 Q CA 1.648 57.370 55.803 -0.135 0.000 0.845 133 Q CB -0.345 28.343 28.738 -0.084 0.000 0.907 133 Q HN 0.642 nan 8.270 nan 0.000 0.439 134 I N -0.365 120.068 120.570 -0.228 0.000 2.226 134 I HA -0.268 3.901 4.170 -0.002 0.000 0.245 134 I C 2.150 178.133 176.117 -0.223 0.000 1.100 134 I CA 1.212 62.389 61.300 -0.204 0.000 1.374 134 I CB -0.182 37.688 38.000 -0.216 0.000 1.057 134 I HN 0.325 nan 8.210 nan 0.000 0.413 135 M N 0.791 120.130 119.600 -0.435 0.000 2.200 135 M HA -0.153 4.325 4.480 -0.002 0.000 0.265 135 M C 2.076 178.328 176.300 -0.079 0.000 1.066 135 M CA 1.819 56.934 55.300 -0.309 0.000 1.127 135 M CB -0.277 32.013 32.600 -0.517 0.000 1.379 135 M HN -0.080 nan 8.290 nan 0.000 0.420 136 K N 0.043 120.381 120.400 -0.103 0.000 2.020 136 K HA -0.198 4.121 4.320 -0.002 0.000 0.212 136 K C 1.573 178.164 176.600 -0.015 0.000 1.050 136 K CA 1.799 58.062 56.287 -0.041 0.000 0.929 136 K CB -0.462 32.008 32.500 -0.050 0.000 0.714 136 K HN 0.374 nan 8.250 nan 0.000 0.443 137 D N -0.402 119.986 120.400 -0.020 0.000 2.219 137 D HA -0.151 4.488 4.640 -0.002 0.000 0.205 137 D C 1.638 177.952 176.300 0.023 0.000 0.970 137 D CA 0.873 54.869 54.000 -0.005 0.000 0.851 137 D CB -0.174 40.620 40.800 -0.009 0.000 0.943 137 D HN 0.242 nan 8.370 nan 0.000 0.488 138 Y N 1.485 121.741 120.300 -0.073 0.000 2.200 138 Y HA -0.159 4.389 4.550 -0.002 0.000 0.290 138 Y C 1.717 177.597 175.900 -0.035 0.000 1.137 138 Y CA 1.383 59.453 58.100 -0.051 0.000 1.163 138 Y CB 0.209 38.634 38.460 -0.058 0.000 0.988 138 Y HN -0.183 nan 8.280 nan 0.000 0.518 139 D N 0.074 120.513 120.400 0.064 0.000 2.149 139 D HA -0.163 4.476 4.640 -0.002 0.000 0.201 139 D C 2.006 178.272 176.300 -0.057 0.000 0.972 139 D CA 1.204 55.205 54.000 0.001 0.000 0.835 139 D CB -0.264 40.562 40.800 0.043 0.000 0.966 139 D HN 0.328 nan 8.370 nan 0.000 0.476 140 K N 0.821 121.194 120.400 -0.045 0.000 2.103 140 K HA -0.122 4.197 4.320 -0.002 0.000 0.207 140 K C 1.858 178.413 176.600 -0.075 0.000 1.048 140 K CA 1.384 57.642 56.287 -0.049 0.000 0.930 140 K CB -0.031 32.447 32.500 -0.037 0.000 0.716 140 K HN 0.014 nan 8.250 nan 0.000 0.444 141 A N 0.583 123.335 122.820 -0.114 0.000 2.121 141 A HA -0.007 4.312 4.320 -0.002 0.000 0.218 141 A C 1.668 179.164 177.584 -0.147 0.000 1.154 141 A CA 0.842 52.798 52.037 -0.135 0.000 0.679 141 A CB -0.243 18.652 19.000 -0.175 0.000 0.795 141 A HN 0.333 nan 8.150 nan 0.000 0.458 142 L N -1.302 119.825 121.223 -0.161 0.000 2.653 142 L HA 0.157 4.496 4.340 -0.002 0.000 0.231 142 L C 0.765 177.589 176.870 -0.076 0.000 1.153 142 L CA 0.140 54.904 54.840 -0.126 0.000 0.933 142 L CB -0.275 41.703 42.059 -0.134 0.000 1.175 142 L HN 0.450 nan 8.230 nan 0.000 0.473 143 N N -1.262 117.399 118.700 -0.066 0.000 2.829 143 N HA -0.165 4.574 4.740 -0.002 0.000 0.250 143 N C -0.476 175.013 175.510 -0.037 0.000 1.090 143 N CA 0.559 53.582 53.050 -0.046 0.000 0.781 143 N CB -1.396 37.067 38.487 -0.041 0.000 1.124 143 N HN 0.314 nan 8.380 nan 0.000 0.559 144 c N 0.000 118.578 118.600 -0.037 0.000 2.653 144 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 144 c CA 0.000 56.315 56.329 -0.024 0.000 1.963 144 c CB 0.000 42.498 42.510 -0.020 0.000 2.134 144 c HN 0.000 nan 8.230 nan 0.000 0.568