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 3ef8_1_B DATA FIRST_RESID 2 DATA SEQUENCE TDTNLVEXRA IERXXFDYSY HLDXNHPEEL AALFVEDCEV SYAPNFGATG DATA SEQUENCE RDAYKKTLEG IGTFFRGTSH HNSNICIDFV SETEANVRSV VLAIHRYTKE DATA SEQUENCE RPDGILYGQY FDTVVKVDGQ WKFKRRELRT TXTTDYHVRA ANPIGRAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.673 174.700 -0.045 0.000 1.109 2 T CA 0.000 62.074 62.100 -0.043 0.000 1.349 2 T CB 0.000 68.853 68.868 -0.024 0.000 0.612 3 D N 1.867 122.245 120.400 -0.037 0.000 2.149 3 D HA -0.166 4.491 4.640 0.028 0.000 0.198 3 D C 2.196 178.472 176.300 -0.040 0.000 0.990 3 D CA 2.536 56.518 54.000 -0.030 0.000 0.839 3 D CB -1.252 39.534 40.800 -0.023 0.000 0.948 3 D HN 0.678 nan 8.370 nan 0.000 0.460 4 T N -2.149 112.369 114.554 -0.061 0.000 2.857 4 T HA -0.157 4.210 4.350 0.028 0.000 0.266 4 T C 1.921 176.549 174.700 -0.121 0.000 1.048 4 T CA 1.329 63.386 62.100 -0.072 0.000 1.139 4 T CB -0.371 68.448 68.868 -0.082 0.000 0.874 4 T HN 0.402 nan 8.240 nan 0.000 0.455 5 N N 1.618 120.208 118.700 -0.183 0.000 2.036 5 N HA -0.099 4.658 4.740 0.028 0.000 0.195 5 N C 1.993 177.463 175.510 -0.067 0.000 1.037 5 N CA 1.722 54.611 53.050 -0.268 0.000 0.855 5 N CB -0.386 37.993 38.487 -0.180 0.000 1.033 5 N HN 0.448 nan 8.380 nan 0.000 0.423 6 L N 0.596 121.802 121.223 -0.028 0.000 2.042 6 L HA -0.161 4.196 4.340 0.028 0.000 0.210 6 L C 2.579 179.454 176.870 0.008 0.000 1.076 6 L CA 0.840 55.684 54.840 0.006 0.000 0.749 6 L CB -0.527 41.531 42.059 -0.001 0.000 0.893 6 L HN 0.010 nan 8.230 nan 0.000 0.432 7 V N -0.950 118.964 119.914 0.001 0.000 2.343 7 V HA -0.181 3.956 4.120 0.028 0.000 0.247 7 V C 1.585 177.702 176.094 0.038 0.000 1.051 7 V CA 1.292 63.602 62.300 0.016 0.000 1.036 7 V CB -0.422 31.412 31.823 0.018 0.000 0.654 7 V HN 0.361 nan 8.190 nan 0.000 0.451 11 A N 1.494 124.254 122.820 -0.099 0.000 1.930 11 A HA 0.015 4.352 4.320 0.028 0.000 0.217 11 A C 2.106 179.548 177.584 -0.236 0.000 1.175 11 A CA 1.385 53.382 52.037 -0.067 0.000 0.627 11 A CB -0.464 18.620 19.000 0.141 0.000 0.815 11 A HN 0.190 nan 8.150 nan 0.000 0.443 12 I N -0.478 119.789 120.570 -0.505 0.000 2.202 12 I HA -0.254 3.932 4.170 0.028 0.000 0.242 12 I C 2.508 178.310 176.117 -0.526 0.000 1.091 12 I CA 1.598 62.513 61.300 -0.641 0.000 1.368 12 I CB -0.430 37.056 38.000 -0.855 0.000 1.058 12 I HN 0.411 nan 8.210 nan 0.000 0.410 13 E N 0.285 120.177 120.200 -0.513 0.000 2.085 13 E HA -0.221 4.146 4.350 0.028 0.000 0.194 13 E C 1.357 177.388 176.600 -0.950 0.000 0.994 13 E CA 0.586 56.528 56.400 -0.763 0.000 0.801 13 E CB -0.083 29.279 29.700 -0.562 0.000 0.743 13 E HN 0.195 nan 8.360 nan 0.000 0.453 18 D N 0.495 121.043 120.400 0.247 0.000 2.117 18 D HA -0.176 4.481 4.640 0.028 0.000 0.197 18 D C 1.977 178.450 176.300 0.288 0.000 0.987 18 D CA 1.660 55.778 54.000 0.197 0.000 0.829 18 D CB -0.486 40.436 40.800 0.203 0.000 0.961 18 D HN 0.362 nan 8.370 nan 0.000 0.460 19 Y N 1.682 122.103 120.300 0.201 0.000 2.097 19 Y HA -0.273 4.291 4.550 0.023 0.000 0.282 19 Y C 2.488 178.471 175.900 0.137 0.000 1.152 19 Y CA 2.003 60.231 58.100 0.213 0.000 1.136 19 Y CB -0.241 38.346 38.460 0.211 0.000 0.975 19 Y HN -0.143 nan 8.280 nan 0.000 0.498 20 S N -0.707 115.158 115.700 0.275 0.000 2.402 20 S HA -0.203 4.284 4.470 0.028 0.000 0.229 20 S C 1.655 176.244 174.600 -0.019 0.000 1.021 20 S CA 1.139 59.384 58.200 0.075 0.000 0.974 20 S CB -0.743 62.569 63.200 0.187 0.000 0.800 20 S HN 0.667 nan 8.310 nan 0.000 0.484 21 Y N 2.419 122.662 120.300 -0.095 0.000 2.114 21 Y HA -0.221 4.345 4.550 0.027 0.000 0.284 21 Y C 2.425 178.164 175.900 -0.268 0.000 1.143 21 Y CA 1.903 59.882 58.100 -0.203 0.000 1.135 21 Y CB -0.608 37.699 38.460 -0.255 0.000 0.980 21 Y HN 0.345 nan 8.280 nan 0.000 0.499 22 H N -0.687 118.322 119.070 -0.102 0.000 2.456 22 H HA -0.136 4.439 4.556 0.032 0.000 0.296 22 H C 2.187 177.312 175.328 -0.338 0.000 1.079 22 H CA 1.534 57.442 56.048 -0.233 0.000 1.322 22 H CB -0.416 29.366 29.762 0.033 0.000 1.388 22 H HN 0.400 nan 8.280 nan 0.000 0.538 23 L N 1.026 122.097 121.223 -0.254 0.000 2.044 23 L HA -0.022 4.335 4.340 0.028 0.000 0.205 23 L C 0.572 177.291 176.870 -0.250 0.000 1.075 23 L CA 1.270 55.936 54.840 -0.291 0.000 0.747 23 L CB -0.341 41.441 42.059 -0.462 0.000 0.903 23 L HN -0.019 nan 8.230 nan 0.000 0.435 27 H N 0.564 119.629 119.070 -0.008 0.000 2.410 27 H HA 0.289 4.861 4.556 0.027 0.000 0.232 27 H C -1.605 173.719 175.328 -0.007 0.000 1.535 27 H CA -2.015 54.034 56.048 0.001 0.000 1.310 27 H CB 1.070 30.855 29.762 0.038 0.000 1.518 27 H HN 0.245 nan 8.280 nan 0.000 0.545 28 P HA -0.184 nan 4.420 nan 0.000 0.220 28 P C 1.232 178.599 177.300 0.111 0.000 1.148 28 P CA 1.082 64.237 63.100 0.091 0.000 0.803 28 P CB 0.572 32.303 31.700 0.052 0.000 0.782 29 E N -0.100 120.141 120.200 0.068 0.000 2.158 29 E HA -0.100 4.267 4.350 0.028 0.000 0.191 29 E C 1.899 178.520 176.600 0.036 0.000 0.982 29 E CA 0.714 57.148 56.400 0.056 0.000 0.823 29 E CB -0.384 29.326 29.700 0.018 0.000 0.766 29 E HN 0.378 nan 8.360 nan 0.000 0.468 30 E N 0.764 120.939 120.200 -0.043 0.000 2.150 30 E HA -0.066 4.300 4.350 0.028 0.000 0.193 30 E C 2.367 178.967 176.600 0.001 0.000 0.985 30 E CA 0.343 56.638 56.400 -0.174 0.000 0.814 30 E CB -0.099 29.194 29.700 -0.678 0.000 0.752 30 E HN 0.280 nan 8.360 nan 0.000 0.466 31 L N 0.518 121.810 121.223 0.115 0.000 2.017 31 L HA -0.146 4.211 4.340 0.028 0.000 0.208 31 L C 2.578 179.752 176.870 0.506 0.000 1.073 31 L CA 1.276 56.291 54.840 0.292 0.000 0.745 31 L CB -0.541 41.694 42.059 0.294 0.000 0.894 31 L HN 0.053 nan 8.230 nan 0.000 0.432 32 A N -0.082 123.010 122.820 0.453 0.000 1.969 32 A HA -0.093 4.244 4.320 0.028 0.000 0.218 32 A C 2.443 180.242 177.584 0.359 0.000 1.169 32 A CA 1.433 53.746 52.037 0.460 0.000 0.635 32 A CB -0.619 18.579 19.000 0.330 0.000 0.810 32 A HN 0.399 nan 8.150 nan 0.000 0.445 33 A N -0.591 122.371 122.820 0.236 0.000 2.121 33 A HA 0.119 4.455 4.320 0.028 0.000 0.218 33 A C 1.741 179.412 177.584 0.144 0.000 1.154 33 A CA 0.983 53.112 52.037 0.153 0.000 0.679 33 A CB -0.439 18.610 19.000 0.080 0.000 0.795 33 A HN 0.467 nan 8.150 nan 0.000 0.458 34 L N -1.313 120.024 121.223 0.191 0.000 2.611 34 L HA 0.253 4.610 4.340 0.028 0.000 0.229 34 L C -0.523 176.263 176.870 -0.139 0.000 1.137 34 L CA -0.256 54.612 54.840 0.047 0.000 0.901 34 L CB -0.093 42.038 42.059 0.121 0.000 1.098 34 L HN 0.258 nan 8.230 nan 0.000 0.456 35 F N -0.666 119.336 119.950 0.086 0.000 2.492 35 F HA 0.405 4.948 4.527 0.027 0.000 0.327 35 F C 0.524 176.342 175.800 0.030 0.000 1.079 35 F CA -1.205 56.825 58.000 0.049 0.000 0.967 35 F CB 1.433 40.402 39.000 -0.052 0.000 1.169 35 F HN -0.326 nan 8.300 nan 0.000 0.472 36 V N -0.147 119.888 119.914 0.203 0.000 3.185 36 V HA 0.244 4.381 4.120 0.028 0.000 0.305 36 V C 0.939 177.112 176.094 0.132 0.000 1.090 36 V CA -0.466 61.907 62.300 0.122 0.000 1.107 36 V CB 0.765 32.633 31.823 0.075 0.000 1.061 36 V HN 0.919 nan 8.190 nan 0.000 0.480 37 E N 1.278 121.528 120.200 0.084 0.000 2.085 37 E HA -0.166 4.201 4.350 0.028 0.000 0.194 37 E C 0.548 177.185 176.600 0.062 0.000 0.994 37 E CA 1.668 58.110 56.400 0.069 0.000 0.801 37 E CB -0.130 29.598 29.700 0.048 0.000 0.743 37 E HN 1.031 nan 8.360 nan 0.000 0.453 38 D N 0.810 121.245 120.400 0.059 0.000 3.179 38 D HA 0.030 4.687 4.640 0.028 0.000 0.267 38 D C 0.068 176.405 176.300 0.062 0.000 1.348 38 D CA -0.444 53.586 54.000 0.049 0.000 0.897 38 D CB -0.936 39.887 40.800 0.038 0.000 1.062 38 D HN 0.100 nan 8.370 nan 0.000 0.494 39 C N -0.598 118.747 119.300 0.076 0.000 2.422 39 C HA 0.777 5.254 4.460 0.028 0.000 0.364 39 C C 0.013 175.025 174.990 0.037 0.000 1.251 39 C CA -0.797 58.281 59.018 0.101 0.000 2.441 39 C CB 0.747 28.604 27.740 0.194 0.000 2.393 39 C HN 0.389 nan 8.230 nan 0.000 0.606 40 E N 0.340 120.563 120.200 0.039 0.000 2.272 40 E HA 0.603 4.970 4.350 0.028 0.000 0.269 40 E C -1.116 175.449 176.600 -0.058 0.000 0.877 40 E CA -0.689 55.700 56.400 -0.017 0.000 0.755 40 E CB 2.248 31.945 29.700 -0.005 0.000 1.192 40 E HN 0.842 nan 8.360 nan 0.000 0.422 41 V N -0.596 119.225 119.914 -0.155 0.000 2.588 41 V HA 0.783 4.920 4.120 0.028 0.000 0.304 41 V C -0.687 175.130 176.094 -0.462 0.000 1.042 41 V CA -0.567 61.541 62.300 -0.319 0.000 0.877 41 V CB 1.841 33.436 31.823 -0.380 0.000 0.996 41 V HN 0.552 nan 8.190 nan 0.000 0.425 42 S N 3.237 118.633 115.700 -0.505 0.000 2.659 42 S HA 0.683 5.170 4.470 0.028 0.000 0.312 42 S C -0.548 173.781 174.600 -0.452 0.000 1.114 42 S CA -0.422 57.538 58.200 -0.400 0.000 1.063 42 S CB 1.023 64.131 63.200 -0.154 0.000 0.996 42 S HN 0.742 nan 8.310 nan 0.000 0.478 43 Y N 2.822 123.017 120.300 -0.174 0.000 2.462 43 Y HA 0.660 5.227 4.550 0.027 0.000 0.253 43 Y C 0.999 176.898 175.900 -0.002 0.000 1.095 43 Y CA 0.198 58.192 58.100 -0.177 0.000 1.283 43 Y CB 0.468 38.605 38.460 -0.539 0.000 1.138 43 Y HN 0.807 nan 8.280 nan 0.000 0.522 44 A N -1.049 121.874 122.820 0.172 0.000 2.566 44 A HA 0.501 4.838 4.320 0.028 0.000 0.290 44 A C -2.282 175.383 177.584 0.135 0.000 1.071 44 A CA -1.059 51.090 52.037 0.187 0.000 0.658 44 A CB 0.249 19.418 19.000 0.283 0.000 1.285 44 A HN -0.171 nan 8.150 nan 0.000 0.427 45 P HA 0.010 nan 4.420 nan 0.000 0.219 45 P C 0.996 178.351 177.300 0.093 0.000 1.146 45 P CA 2.276 65.419 63.100 0.072 0.000 0.808 45 P CB 0.100 31.832 31.700 0.053 0.000 0.779 46 N N -1.706 117.076 118.700 0.137 0.000 2.282 46 N HA 0.186 4.943 4.740 0.028 0.000 0.240 46 N C -0.555 175.106 175.510 0.251 0.000 1.182 46 N CA -0.402 52.732 53.050 0.141 0.000 0.874 46 N CB -0.352 38.190 38.487 0.091 0.000 1.126 46 N HN -0.048 nan 8.380 nan 0.000 0.516 47 F N 0.338 120.330 119.950 0.071 0.000 2.941 47 F HA 0.698 5.241 4.527 0.027 0.000 0.359 47 F C 0.106 175.971 175.800 0.108 0.000 1.231 47 F CA -1.364 56.705 58.000 0.115 0.000 1.089 47 F CB 1.254 40.351 39.000 0.163 0.000 1.407 47 F HN 0.236 nan 8.300 nan 0.000 0.538 48 G N 2.224 111.130 108.800 0.177 0.000 2.554 48 G HA2 0.863 4.840 3.960 0.028 0.000 0.306 48 G HA3 0.863 4.840 3.960 0.028 0.000 0.306 48 G C -2.308 172.596 174.900 0.007 0.000 1.320 48 G CA -0.238 44.804 45.100 -0.097 0.000 0.800 48 G HN 1.215 nan 8.290 nan 0.000 0.481 49 A N -1.021 121.764 122.820 -0.058 0.000 2.589 49 A HA 0.844 5.181 4.320 0.028 0.000 0.296 49 A C -0.819 176.751 177.584 -0.023 0.000 1.062 49 A CA -0.355 51.681 52.037 -0.000 0.000 0.686 49 A CB 1.635 20.660 19.000 0.042 0.000 1.282 49 A HN 1.132 nan 8.150 nan 0.000 0.404 50 T N 0.932 115.488 114.554 0.002 0.000 2.841 50 T HA 0.749 5.116 4.350 0.028 0.000 0.285 50 T C 0.186 174.893 174.700 0.012 0.000 0.991 50 T CA 0.587 62.687 62.100 0.001 0.000 0.966 50 T CB 1.246 70.119 68.868 0.009 0.000 0.962 50 T HN 2.519 nan 8.240 nan 0.000 0.438 51 G N 2.344 111.149 108.800 0.008 0.000 2.712 51 G HA2 -0.181 3.796 3.960 0.028 0.000 0.686 51 G HA3 -0.181 3.796 3.960 0.028 0.000 0.686 51 G C 0.467 175.381 174.900 0.023 0.000 1.321 51 G CA -0.625 44.488 45.100 0.022 0.000 0.813 51 G HN 0.722 nan 8.290 nan 0.000 0.599 52 R N 0.014 120.541 120.500 0.045 0.000 2.096 52 R HA -0.072 4.284 4.340 0.028 0.000 0.235 52 R C 1.975 178.342 176.300 0.112 0.000 1.127 52 R CA 1.794 57.944 56.100 0.083 0.000 0.968 52 R CB -0.200 30.164 30.300 0.107 0.000 0.861 52 R HN 0.660 nan 8.270 nan 0.000 0.440 53 D N 0.576 121.019 120.400 0.072 0.000 2.117 53 D HA -0.105 4.552 4.640 0.028 0.000 0.198 53 D C 1.838 178.164 176.300 0.045 0.000 0.982 53 D CA 1.385 55.419 54.000 0.056 0.000 0.828 53 D CB -0.089 40.736 40.800 0.042 0.000 0.967 53 D HN 0.221 nan 8.370 nan 0.000 0.464 54 A N 0.556 123.406 122.820 0.049 0.000 1.902 54 A HA -0.218 4.118 4.320 0.028 0.000 0.217 54 A C 2.157 179.769 177.584 0.046 0.000 1.181 54 A CA 1.209 53.275 52.037 0.048 0.000 0.623 54 A CB -1.018 18.011 19.000 0.047 0.000 0.818 54 A HN 0.333 nan 8.150 nan 0.000 0.443 55 Y N 0.908 121.167 120.300 -0.067 0.000 2.128 55 Y HA -0.235 4.325 4.550 0.017 0.000 0.284 55 Y C 2.130 178.021 175.900 -0.016 0.000 1.154 55 Y CA 2.349 60.379 58.100 -0.116 0.000 1.149 55 Y CB -0.380 37.860 38.460 -0.366 0.000 0.976 55 Y HN 0.278 nan 8.280 nan 0.000 0.505 56 K N -0.121 120.154 120.400 -0.209 0.000 2.097 56 K HA -0.158 4.179 4.320 0.028 0.000 0.206 56 K C 2.144 178.655 176.600 -0.149 0.000 1.049 56 K CA 1.837 57.996 56.287 -0.214 0.000 0.933 56 K CB -0.095 32.391 32.500 -0.024 0.000 0.717 56 K HN 0.038 nan 8.250 nan 0.000 0.442 57 K N -0.010 120.349 120.400 -0.067 0.000 2.209 57 K HA -0.095 4.242 4.320 0.028 0.000 0.204 57 K C 2.268 178.876 176.600 0.013 0.000 1.048 57 K CA 1.693 57.972 56.287 -0.013 0.000 0.940 57 K CB -0.948 31.565 32.500 0.022 0.000 0.729 57 K HN 0.621 nan 8.250 nan 0.000 0.451 58 T N -0.859 113.692 114.554 -0.006 0.000 3.035 58 T HA 0.070 4.437 4.350 0.028 0.000 0.268 58 T C 1.702 176.451 174.700 0.082 0.000 1.109 58 T CA 0.746 62.932 62.100 0.144 0.000 1.119 58 T CB -0.318 68.683 68.868 0.221 0.000 0.900 58 T HN 0.261 nan 8.240 nan 0.000 0.503 59 L N 0.728 121.911 121.223 -0.066 0.000 2.446 59 L HA 0.279 4.636 4.340 0.028 0.000 0.219 59 L C 1.839 178.729 176.870 0.034 0.000 1.116 59 L CA 0.275 55.096 54.840 -0.032 0.000 0.844 59 L CB -0.996 40.988 42.059 -0.125 0.000 0.970 59 L HN 0.478 nan 8.230 nan 0.000 0.457 60 E N 0.813 121.024 120.200 0.019 0.000 2.652 60 E HA 0.277 4.644 4.350 0.028 0.000 0.255 60 E C 1.241 177.849 176.600 0.012 0.000 0.952 60 E CA 0.619 57.026 56.400 0.012 0.000 0.947 60 E CB -0.352 29.350 29.700 0.003 0.000 0.912 60 E HN 0.499 nan 8.360 nan 0.000 0.489 61 G N 1.579 110.373 108.800 -0.010 0.000 2.218 61 G HA2 -0.286 3.690 3.960 0.028 0.000 0.216 61 G HA3 -0.286 3.690 3.960 0.028 0.000 0.216 61 G C 1.326 176.192 174.900 -0.057 0.000 0.994 61 G CA 0.609 45.665 45.100 -0.074 0.000 0.637 61 G HN 1.227 nan 8.290 nan 0.000 0.505 62 I N 1.268 121.894 120.570 0.093 0.000 2.151 62 I HA -0.020 4.167 4.170 0.028 0.000 0.243 62 I C 2.433 178.671 176.117 0.203 0.000 1.080 62 I CA 2.700 64.159 61.300 0.265 0.000 1.339 62 I CB -0.251 37.859 38.000 0.184 0.000 1.039 62 I HN 0.244 nan 8.210 nan 0.000 0.409 63 G N -1.154 107.697 108.800 0.085 0.000 2.551 63 G HA2 -0.158 3.819 3.960 0.028 0.000 0.216 63 G HA3 -0.158 3.819 3.960 0.028 0.000 0.216 63 G C 1.512 176.425 174.900 0.022 0.000 1.137 63 G CA 0.934 46.069 45.100 0.059 0.000 0.798 63 G HN 0.517 nan 8.290 nan 0.000 0.536 64 T N -4.459 110.078 114.554 -0.028 0.000 3.042 64 T HA 0.067 4.434 4.350 0.028 0.000 0.245 64 T C 1.863 176.483 174.700 -0.134 0.000 1.029 64 T CA 0.627 62.688 62.100 -0.065 0.000 1.120 64 T CB -0.327 68.502 68.868 -0.066 0.000 0.917 64 T HN 0.076 nan 8.240 nan 0.000 0.467 65 F N 0.918 120.697 119.950 -0.285 0.000 2.569 65 F HA 0.506 5.049 4.527 0.028 0.000 0.295 65 F C -0.186 175.290 175.800 -0.539 0.000 1.115 65 F CA -1.225 56.480 58.000 -0.492 0.000 1.450 65 F CB -0.523 37.997 39.000 -0.801 0.000 1.107 65 F HN 0.191 nan 8.300 nan 0.000 0.563 66 F N -0.211 119.735 119.950 -0.007 0.000 2.532 66 F HA 0.561 5.104 4.527 0.026 0.000 0.321 66 F C 0.997 176.780 175.800 -0.028 0.000 1.089 66 F CA -1.284 56.694 58.000 -0.037 0.000 0.926 66 F CB 1.102 40.064 39.000 -0.064 0.000 1.168 66 F HN -0.369 nan 8.300 nan 0.000 0.459 67 R N 1.149 121.740 120.500 0.152 0.000 2.246 67 R HA 0.366 4.723 4.340 0.028 0.000 0.199 67 R C 0.355 176.686 176.300 0.052 0.000 0.984 67 R CA 0.399 56.545 56.100 0.078 0.000 1.015 67 R CB 0.272 30.604 30.300 0.053 0.000 0.930 67 R HN 0.859 nan 8.270 nan 0.000 0.475 68 G N 0.101 108.931 108.800 0.050 0.000 2.411 68 G HA2 0.229 4.206 3.960 0.028 0.000 0.295 68 G HA3 0.229 4.206 3.960 0.028 0.000 0.295 68 G C -1.120 173.700 174.900 -0.133 0.000 1.542 68 G CA -0.584 44.497 45.100 -0.032 0.000 0.814 68 G HN 0.014 nan 8.290 nan 0.000 0.557 69 T N -2.260 112.178 114.554 -0.194 0.000 2.896 69 T HA 0.826 5.193 4.350 0.028 0.000 0.297 69 T C -0.685 173.889 174.700 -0.211 0.000 1.108 69 T CA -0.705 61.193 62.100 -0.337 0.000 1.004 69 T CB 2.095 70.707 68.868 -0.427 0.000 1.159 69 T HN 1.394 nan 8.240 nan 0.000 0.499 70 S N 0.269 115.800 115.700 -0.282 0.000 2.614 70 S HA 0.562 5.048 4.470 0.028 0.000 0.288 70 S C -1.810 172.638 174.600 -0.255 0.000 1.137 70 S CA -0.639 57.466 58.200 -0.159 0.000 0.992 70 S CB 0.363 63.559 63.200 -0.006 0.000 1.026 70 S HN 0.802 nan 8.310 nan 0.000 0.486 71 H N 2.981 121.923 119.070 -0.213 0.000 2.489 71 H HA 0.483 5.057 4.556 0.030 0.000 0.343 71 H C -0.549 174.615 175.328 -0.274 0.000 1.086 71 H CA -0.489 55.499 56.048 -0.101 0.000 1.198 71 H CB 0.924 30.674 29.762 -0.021 0.000 1.490 71 H HN 0.555 nan 8.280 nan 0.000 0.504 72 H N 3.024 122.132 119.070 0.064 0.000 2.708 72 H HA 0.274 4.848 4.556 0.029 0.000 0.320 72 H C -0.652 174.727 175.328 0.086 0.000 0.991 72 H CA -0.786 55.281 56.048 0.031 0.000 1.243 72 H CB 0.996 30.744 29.762 -0.022 0.000 1.446 72 H HN 0.664 nan 8.280 nan 0.000 0.502 73 N N 1.613 120.419 118.700 0.177 0.000 2.392 73 N HA 0.325 5.081 4.740 0.028 0.000 0.283 73 N C -0.524 175.116 175.510 0.216 0.000 1.003 73 N CA -0.424 52.772 53.050 0.243 0.000 0.892 73 N CB 1.921 40.624 38.487 0.360 0.000 1.193 73 N HN 0.614 nan 8.380 nan 0.000 0.487 74 S N 1.218 117.023 115.700 0.175 0.000 2.705 74 S HA 0.573 5.059 4.470 0.028 0.000 0.280 74 S C -0.521 174.134 174.600 0.092 0.000 1.174 74 S CA -0.953 57.324 58.200 0.128 0.000 0.823 74 S CB 1.040 64.293 63.200 0.089 0.000 1.162 74 S HN 0.548 nan 8.310 nan 0.000 0.487 75 N N -0.473 118.264 118.700 0.060 0.000 2.754 75 N HA -0.119 4.638 4.740 0.028 0.000 0.248 75 N C -1.013 174.495 175.510 -0.004 0.000 1.093 75 N CA 0.925 53.989 53.050 0.024 0.000 0.699 75 N CB -1.722 36.776 38.487 0.020 0.000 1.016 75 N HN 0.691 nan 8.380 nan 0.000 0.552 76 I N 0.193 120.764 120.570 0.002 0.000 2.396 76 I HA 0.147 4.334 4.170 0.028 0.000 0.289 76 I C 0.192 176.258 176.117 -0.085 0.000 1.056 76 I CA -0.256 61.014 61.300 -0.051 0.000 1.365 76 I CB 0.591 38.558 38.000 -0.054 0.000 1.407 76 I HN 0.173 nan 8.210 nan 0.000 0.509 77 C N 7.693 126.919 119.300 -0.123 0.000 2.322 77 C HA 0.584 5.061 4.460 0.028 0.000 0.324 77 C C 0.087 174.968 174.990 -0.182 0.000 1.249 77 C CA -0.711 58.231 59.018 -0.127 0.000 1.453 77 C CB -0.025 27.649 27.740 -0.109 0.000 2.145 77 C HN 0.553 nan 8.230 nan 0.000 0.466 78 I N 3.443 123.889 120.570 -0.207 0.000 2.406 78 I HA 0.365 4.552 4.170 0.028 0.000 0.290 78 I C -0.888 175.040 176.117 -0.315 0.000 0.999 78 I CA 0.071 61.166 61.300 -0.342 0.000 1.124 78 I CB 1.436 39.152 38.000 -0.473 0.000 1.289 78 I HN 0.542 nan 8.210 nan 0.000 0.441 79 D N 6.599 126.800 120.400 -0.330 0.000 2.492 79 D HA 0.338 4.995 4.640 0.028 0.000 0.248 79 D C -0.707 175.429 176.300 -0.274 0.000 1.101 79 D CA -0.268 53.614 54.000 -0.197 0.000 0.840 79 D CB 1.753 42.504 40.800 -0.081 0.000 1.209 79 D HN 0.102 nan 8.370 nan 0.000 0.524 80 F N 1.230 121.160 119.950 -0.034 0.000 2.456 80 F HA 0.034 4.577 4.527 0.027 0.000 0.358 80 F C 1.797 177.608 175.800 0.018 0.000 1.095 80 F CA -0.436 57.560 58.000 -0.006 0.000 1.216 80 F CB 1.019 40.023 39.000 0.007 0.000 1.125 80 F HN 0.140 nan 8.300 nan 0.000 0.549 81 V N 1.386 121.410 119.914 0.184 0.000 2.346 81 V HA -0.066 4.071 4.120 0.028 0.000 0.244 81 V C 0.878 177.064 176.094 0.153 0.000 1.037 81 V CA 1.671 64.052 62.300 0.134 0.000 1.029 81 V CB -0.199 31.684 31.823 0.100 0.000 0.663 81 V HN 0.833 nan 8.190 nan 0.000 0.454 82 S N -0.905 114.917 115.700 0.204 0.000 2.880 82 S HA 0.244 4.731 4.470 0.028 0.000 0.308 82 S C 0.767 175.490 174.600 0.205 0.000 1.195 82 S CA 0.080 58.375 58.200 0.157 0.000 0.866 82 S CB 1.333 64.594 63.200 0.102 0.000 1.254 82 S HN 0.316 nan 8.310 nan 0.000 0.571 83 E N 0.679 120.940 120.200 0.103 0.000 2.347 83 E HA -0.059 4.308 4.350 0.028 0.000 0.196 83 E C 0.992 177.685 176.600 0.154 0.000 1.008 83 E CA 1.681 58.124 56.400 0.072 0.000 0.852 83 E CB -0.638 29.056 29.700 -0.009 0.000 0.783 83 E HN 0.815 nan 8.360 nan 0.000 0.505 84 T N -2.476 112.158 114.554 0.135 0.000 3.170 84 T HA 0.318 4.685 4.350 0.028 0.000 0.288 84 T C 0.015 174.791 174.700 0.126 0.000 0.992 84 T CA -0.581 61.506 62.100 -0.021 0.000 0.909 84 T CB 0.306 69.085 68.868 -0.148 0.000 1.133 84 T HN 0.139 nan 8.240 nan 0.000 0.530 85 E N 0.378 120.800 120.200 0.370 0.000 2.304 85 E HA 0.654 5.021 4.350 0.028 0.000 0.277 85 E C -1.832 174.955 176.600 0.312 0.000 0.898 85 E CA -0.834 55.764 56.400 0.331 0.000 0.764 85 E CB 1.980 31.779 29.700 0.166 0.000 1.216 85 E HN 0.365 nan 8.360 nan 0.000 0.419 86 A N 3.853 126.761 122.820 0.146 0.000 2.515 86 A HA 0.609 4.946 4.320 0.028 0.000 0.298 86 A C -1.338 176.156 177.584 -0.150 0.000 1.059 86 A CA -0.940 50.996 52.037 -0.169 0.000 0.698 86 A CB 1.522 20.098 19.000 -0.706 0.000 1.289 86 A HN 0.621 nan 8.150 nan 0.000 0.404 87 N N 0.265 118.865 118.700 -0.166 0.000 2.430 87 N HA 0.602 5.359 4.740 0.028 0.000 0.292 87 N C -1.041 174.359 175.510 -0.183 0.000 1.051 87 N CA -0.170 52.816 53.050 -0.107 0.000 0.917 87 N CB 1.846 40.312 38.487 -0.035 0.000 1.164 87 N HN 0.375 nan 8.380 nan 0.000 0.484 88 V N 1.429 121.253 119.914 -0.150 0.000 2.709 88 V HA 0.497 4.634 4.120 0.028 0.000 0.308 88 V C 0.003 175.963 176.094 -0.224 0.000 1.062 88 V CA -0.916 61.263 62.300 -0.202 0.000 0.901 88 V CB 2.449 34.142 31.823 -0.216 0.000 1.003 88 V HN 0.559 nan 8.190 nan 0.000 0.425 89 R N 2.591 122.914 120.500 -0.295 0.000 2.562 89 R HA 0.836 5.192 4.340 0.028 0.000 0.298 89 R C -0.550 175.576 176.300 -0.291 0.000 0.961 89 R CA -0.019 55.778 56.100 -0.504 0.000 0.881 89 R CB 2.005 31.943 30.300 -0.604 0.000 1.159 89 R HN 1.020 nan 8.270 nan 0.000 0.450 90 S N 1.254 116.811 115.700 -0.239 0.000 2.656 90 S HA 0.508 4.995 4.470 0.028 0.000 0.273 90 S C -1.291 173.309 174.600 -0.001 0.000 1.168 90 S CA -0.848 57.310 58.200 -0.070 0.000 0.817 90 S CB 1.799 65.003 63.200 0.006 0.000 1.146 90 S HN 0.252 nan 8.310 nan 0.000 0.475 91 V N 0.939 120.887 119.914 0.057 0.000 2.581 91 V HA 0.840 4.977 4.120 0.028 0.000 0.303 91 V C -0.569 175.611 176.094 0.144 0.000 1.041 91 V CA -0.634 61.716 62.300 0.083 0.000 0.907 91 V CB 1.554 33.417 31.823 0.067 0.000 0.994 91 V HN 0.859 nan 8.190 nan 0.000 0.442 92 V N 5.984 125.982 119.914 0.140 0.000 2.789 92 V HA 0.699 4.836 4.120 0.028 0.000 0.311 92 V C -1.378 174.768 176.094 0.088 0.000 1.073 92 V CA -0.679 61.724 62.300 0.171 0.000 0.921 92 V CB 1.953 33.937 31.823 0.268 0.000 1.009 92 V HN 0.746 nan 8.190 nan 0.000 0.426 93 L N 6.541 127.808 121.223 0.073 0.000 2.325 93 L HA 0.955 5.312 4.340 0.028 0.000 0.281 93 L C -0.232 176.570 176.870 -0.112 0.000 1.004 93 L CA -0.000 54.796 54.840 -0.072 0.000 0.823 93 L CB 1.315 43.329 42.059 -0.075 0.000 1.236 93 L HN 0.863 nan 8.230 nan 0.000 0.415 94 A N 5.977 128.630 122.820 -0.279 0.000 2.353 94 A HA 0.803 5.140 4.320 0.028 0.000 0.299 94 A C -1.178 176.132 177.584 -0.456 0.000 1.089 94 A CA -0.363 51.375 52.037 -0.498 0.000 0.736 94 A CB 0.622 19.339 19.000 -0.472 0.000 1.195 94 A HN 0.577 nan 8.150 nan 0.000 0.447 95 I N 2.023 122.271 120.570 -0.536 0.000 2.412 95 I HA 0.452 4.639 4.170 0.028 0.000 0.296 95 I C -0.497 175.254 176.117 -0.611 0.000 0.987 95 I CA -0.196 60.881 61.300 -0.373 0.000 1.180 95 I CB 1.617 39.485 38.000 -0.221 0.000 1.340 95 I HN 0.627 nan 8.210 nan 0.000 0.455 96 H N 3.773 122.694 119.070 -0.248 0.000 2.589 96 H HA 0.589 5.161 4.556 0.027 0.000 0.335 96 H C -0.663 174.405 175.328 -0.433 0.000 1.019 96 H CA -0.808 54.984 56.048 -0.427 0.000 1.213 96 H CB 1.281 30.747 29.762 -0.495 0.000 1.472 96 H HN 0.330 nan 8.280 nan 0.000 0.508 97 R N 3.226 123.599 120.500 -0.212 0.000 2.215 97 R HA 0.274 4.631 4.340 0.028 0.000 0.336 97 R C -1.373 174.916 176.300 -0.017 0.000 0.996 97 R CA -0.562 55.484 56.100 -0.090 0.000 0.847 97 R CB -0.187 30.098 30.300 -0.024 0.000 1.127 97 R HN 0.478 nan 8.270 nan 0.000 0.465 98 Y N 1.896 122.306 120.300 0.183 0.000 2.301 98 Y HA 0.130 4.696 4.550 0.027 0.000 0.328 98 Y C 1.823 177.748 175.900 0.041 0.000 1.242 98 Y CA 0.042 58.212 58.100 0.117 0.000 1.323 98 Y CB 1.159 39.647 38.460 0.047 0.000 1.266 98 Y HN 0.624 nan 8.280 nan 0.000 0.527 99 T N 0.542 115.185 114.554 0.148 0.000 2.737 99 T HA -0.065 4.302 4.350 0.028 0.000 0.265 99 T C 0.601 175.333 174.700 0.053 0.000 1.038 99 T CA 0.876 63.013 62.100 0.061 0.000 1.144 99 T CB -0.058 68.810 68.868 -0.000 0.000 0.866 99 T HN 0.226 nan 8.240 nan 0.000 0.434 100 K N 2.657 123.081 120.400 0.041 0.000 2.295 100 K HA 0.397 4.734 4.320 0.028 0.000 0.270 100 K C 0.226 176.851 176.600 0.041 0.000 1.011 100 K CA -0.049 56.242 56.287 0.007 0.000 0.953 100 K CB 0.105 32.573 32.500 -0.054 0.000 0.956 100 K HN 0.426 nan 8.250 nan 0.000 0.477 101 E N 4.011 124.223 120.200 0.021 0.000 2.081 101 E HA 0.138 4.505 4.350 0.028 0.000 0.270 101 E C 0.187 176.801 176.600 0.022 0.000 1.180 101 E CA -0.261 56.159 56.400 0.034 0.000 0.926 101 E CB -0.510 29.202 29.700 0.020 0.000 1.035 101 E HN 0.526 nan 8.360 nan 0.000 0.418 102 R N 1.023 121.559 120.500 0.060 0.000 2.712 102 R HA 0.641 4.997 4.340 0.028 0.000 0.272 102 R C -2.973 173.412 176.300 0.141 0.000 1.032 102 R CA -1.846 54.280 56.100 0.044 0.000 0.874 102 R CB 0.161 30.418 30.300 -0.072 0.000 1.256 102 R HN 0.290 nan 8.270 nan 0.000 0.468 103 P HA 0.064 nan 4.420 nan 0.000 0.269 103 P C -0.849 176.629 177.300 0.296 0.000 1.217 103 P CA -0.076 63.124 63.100 0.168 0.000 0.783 103 P CB 0.323 32.099 31.700 0.127 0.000 0.898 104 D N 0.059 120.594 120.400 0.226 0.000 2.472 104 D HA 0.226 4.883 4.640 0.028 0.000 0.237 104 D C 0.815 177.306 176.300 0.318 0.000 1.141 104 D CA 0.732 54.865 54.000 0.221 0.000 0.875 104 D CB 0.248 41.102 40.800 0.091 0.000 1.192 104 D HN 0.379 nan 8.370 nan 0.000 0.450 105 G N 1.521 110.568 108.800 0.412 0.000 2.322 105 G HA2 0.485 4.462 3.960 0.028 0.000 0.309 105 G HA3 0.485 4.462 3.960 0.028 0.000 0.309 105 G C -0.325 174.820 174.900 0.409 0.000 1.121 105 G CA -0.507 44.938 45.100 0.574 0.000 0.886 105 G HN 0.303 nan 8.290 nan 0.000 0.447 106 I N 2.614 123.297 120.570 0.189 0.000 2.404 106 I HA 0.384 4.571 4.170 0.028 0.000 0.293 106 I C -0.527 175.322 176.117 -0.446 0.000 0.992 106 I CA -1.441 59.768 61.300 -0.151 0.000 1.149 106 I CB 1.369 39.205 38.000 -0.273 0.000 1.315 106 I HN 0.276 nan 8.210 nan 0.000 0.446 107 L N 7.859 128.755 121.223 -0.545 0.000 2.313 107 L HA 0.524 4.881 4.340 0.028 0.000 0.283 107 L C -1.596 174.975 176.870 -0.499 0.000 1.013 107 L CA -0.228 54.267 54.840 -0.574 0.000 0.816 107 L CB 1.104 42.898 42.059 -0.441 0.000 1.236 107 L HN 0.313 nan 8.230 nan 0.000 0.419 108 Y N 4.340 124.546 120.300 -0.155 0.000 2.334 108 Y HA 0.793 5.360 4.550 0.028 0.000 0.336 108 Y C 0.725 176.576 175.900 -0.082 0.000 0.960 108 Y CA -0.345 57.703 58.100 -0.088 0.000 1.164 108 Y CB 1.883 40.304 38.460 -0.066 0.000 1.155 108 Y HN 0.770 nan 8.280 nan 0.000 0.478 109 G N 1.983 110.815 108.800 0.054 0.000 2.725 109 G HA2 0.680 4.657 3.960 0.028 0.000 0.288 109 G HA3 0.680 4.657 3.960 0.028 0.000 0.288 109 G C -1.752 173.146 174.900 -0.002 0.000 1.399 109 G CA -1.060 44.031 45.100 -0.015 0.000 0.859 109 G HN 0.449 nan 8.290 nan 0.000 0.479 110 Q N -0.548 119.241 119.800 -0.018 0.000 2.356 110 Q HA 0.474 4.831 4.340 0.028 0.000 0.270 110 Q C -1.845 174.148 176.000 -0.012 0.000 1.058 110 Q CA -0.650 55.171 55.803 0.030 0.000 0.802 110 Q CB 3.014 31.859 28.738 0.178 0.000 1.303 110 Q HN 0.522 nan 8.270 nan 0.000 0.444 111 Y N 1.025 121.323 120.300 -0.002 0.000 2.341 111 Y HA 0.416 4.983 4.550 0.028 0.000 0.337 111 Y C -0.843 174.953 175.900 -0.173 0.000 1.014 111 Y CA -0.676 57.428 58.100 0.006 0.000 1.111 111 Y CB 0.948 39.393 38.460 -0.026 0.000 1.194 111 Y HN 0.519 nan 8.280 nan 0.000 0.462 112 F N 3.503 123.561 119.950 0.180 0.000 2.347 112 F HA 0.354 4.897 4.527 0.026 0.000 0.366 112 F C -0.381 175.470 175.800 0.085 0.000 1.107 112 F CA -0.878 57.178 58.000 0.092 0.000 1.058 112 F CB 0.795 39.826 39.000 0.051 0.000 1.236 112 F HN 0.397 nan 8.300 nan 0.000 0.456 113 D N 1.518 121.992 120.400 0.124 0.000 2.342 113 D HA 0.416 5.073 4.640 0.028 0.000 0.243 113 D C -0.555 175.791 176.300 0.077 0.000 1.019 113 D CA -0.419 53.642 54.000 0.102 0.000 0.864 113 D CB 2.298 43.158 40.800 0.099 0.000 1.315 113 D HN 0.220 nan 8.370 nan 0.000 0.468 114 T N 0.557 115.170 114.554 0.099 0.000 2.786 114 T HA 0.478 4.845 4.350 0.028 0.000 0.283 114 T C 0.027 174.776 174.700 0.081 0.000 0.992 114 T CA -0.693 61.448 62.100 0.069 0.000 0.954 114 T CB 1.162 70.075 68.868 0.075 0.000 0.934 114 T HN 0.242 nan 8.240 nan 0.000 0.440 115 V N 1.822 121.756 119.914 0.034 0.000 2.581 115 V HA 0.983 5.120 4.120 0.028 0.000 0.303 115 V C -0.149 176.102 176.094 0.262 0.000 1.041 115 V CA -0.999 61.332 62.300 0.052 0.000 0.907 115 V CB 1.377 33.124 31.823 -0.128 0.000 0.994 115 V HN 0.745 nan 8.190 nan 0.000 0.442 116 V N 0.778 120.828 119.914 0.226 0.000 2.962 116 V HA 0.685 4.822 4.120 0.028 0.000 0.313 116 V C -0.511 175.468 176.094 -0.192 0.000 1.099 116 V CA -0.998 61.364 62.300 0.103 0.000 0.971 116 V CB 1.851 33.684 31.823 0.017 0.000 1.028 116 V HN 1.094 nan 8.190 nan 0.000 0.430 117 K N 2.493 122.498 120.400 -0.658 0.000 2.263 117 K HA 0.720 5.057 4.320 0.028 0.000 0.272 117 K C -0.944 175.369 176.600 -0.479 0.000 1.033 117 K CA -0.557 55.144 56.287 -0.977 0.000 0.884 117 K CB 1.621 33.129 32.500 -1.653 0.000 1.107 117 K HN 1.083 nan 8.250 nan 0.000 0.460 118 V N 0.905 120.610 119.914 -0.348 0.000 2.483 118 V HA 0.350 4.487 4.120 0.028 0.000 0.297 118 V C -0.661 175.328 176.094 -0.175 0.000 1.027 118 V CA -0.836 61.341 62.300 -0.205 0.000 0.855 118 V CB 1.523 33.269 31.823 -0.129 0.000 0.995 118 V HN 0.890 nan 8.190 nan 0.000 0.424 119 D N 3.756 124.069 120.400 -0.145 0.000 2.708 119 D HA -0.168 4.489 4.640 0.028 0.000 0.236 119 D C 1.366 177.594 176.300 -0.120 0.000 1.146 119 D CA 2.162 56.097 54.000 -0.109 0.000 0.662 119 D CB -1.250 39.505 40.800 -0.075 0.000 1.059 119 D HN 2.034 nan 8.370 nan 0.000 0.428 120 G N -0.592 108.105 108.800 -0.171 0.000 2.179 120 G HA2 -0.332 3.645 3.960 0.028 0.000 0.260 120 G HA3 -0.332 3.645 3.960 0.028 0.000 0.260 120 G C 0.149 174.940 174.900 -0.181 0.000 0.977 120 G CA 0.731 45.733 45.100 -0.164 0.000 0.641 120 G HN 0.658 nan 8.290 nan 0.000 0.533 121 Q N -0.570 119.098 119.800 -0.220 0.000 2.340 121 Q HA 0.613 4.969 4.340 0.028 0.000 0.268 121 Q C -0.611 175.229 176.000 -0.267 0.000 1.031 121 Q CA -1.005 54.698 55.803 -0.167 0.000 0.804 121 Q CB 0.774 29.463 28.738 -0.081 0.000 1.286 121 Q HN 0.291 nan 8.270 nan 0.000 0.448 122 W N 3.568 124.795 121.300 -0.121 0.000 2.238 122 W HA 0.433 5.110 4.660 0.028 0.000 0.321 122 W C 0.109 176.468 176.519 -0.267 0.000 1.293 122 W CA -0.079 57.155 57.345 -0.186 0.000 1.204 122 W CB 0.842 30.171 29.460 -0.219 0.000 1.167 122 W HN 0.403 nan 8.180 nan 0.000 0.553 123 K N 2.143 122.502 120.400 -0.069 0.000 2.482 123 K HA 0.463 4.800 4.320 0.028 0.000 0.257 123 K C -1.262 175.156 176.600 -0.305 0.000 0.969 123 K CA -1.295 54.857 56.287 -0.224 0.000 0.842 123 K CB 1.772 34.210 32.500 -0.103 0.000 1.359 123 K HN 0.062 nan 8.250 nan 0.000 0.441 124 F N 2.068 121.826 119.950 -0.320 0.000 2.456 124 F HA 0.140 4.680 4.527 0.022 0.000 0.358 124 F C 1.712 177.461 175.800 -0.085 0.000 1.095 124 F CA 0.114 57.918 58.000 -0.326 0.000 1.216 124 F CB 0.821 39.372 39.000 -0.747 0.000 1.125 124 F HN 0.527 nan 8.300 nan 0.000 0.549 125 K N 2.355 122.855 120.400 0.167 0.000 2.214 125 K HA 0.177 4.514 4.320 0.028 0.000 0.201 125 K C 0.366 177.064 176.600 0.164 0.000 1.049 125 K CA 0.330 56.707 56.287 0.151 0.000 0.978 125 K CB 0.475 33.034 32.500 0.098 0.000 0.842 125 K HN 0.658 nan 8.250 nan 0.000 0.474 126 R N 0.393 120.987 120.500 0.157 0.000 2.604 126 R HA 0.302 4.659 4.340 0.028 0.000 0.281 126 R C -1.586 174.767 176.300 0.088 0.000 1.020 126 R CA -0.681 55.485 56.100 0.110 0.000 0.899 126 R CB 1.593 31.938 30.300 0.075 0.000 1.205 126 R HN -0.024 nan 8.270 nan 0.000 0.450 127 R N 2.556 123.068 120.500 0.020 0.000 2.513 127 R HA 0.231 4.588 4.340 0.028 0.000 0.301 127 R C -1.168 175.159 176.300 0.045 0.000 0.968 127 R CA -0.779 55.309 56.100 -0.020 0.000 0.872 127 R CB 2.347 32.516 30.300 -0.218 0.000 1.177 127 R HN 0.589 nan 8.270 nan 0.000 0.444 128 E N 3.913 124.213 120.200 0.166 0.000 2.182 128 E HA 0.169 4.536 4.350 0.028 0.000 0.258 128 E C -1.301 175.431 176.600 0.220 0.000 0.879 128 E CA -0.855 55.626 56.400 0.134 0.000 0.754 128 E CB 1.275 31.038 29.700 0.103 0.000 1.162 128 E HN 0.290 nan 8.360 nan 0.000 0.419 129 L N 4.993 126.293 121.223 0.129 0.000 2.290 129 L HA 0.374 4.731 4.340 0.028 0.000 0.284 129 L C -0.715 176.166 176.870 0.019 0.000 1.078 129 L CA 0.077 54.886 54.840 -0.051 0.000 0.815 129 L CB 0.574 42.614 42.059 -0.033 0.000 1.162 129 L HN 0.501 nan 8.230 nan 0.000 0.435 130 R N 3.347 123.863 120.500 0.027 0.000 2.393 130 R HA 0.475 4.832 4.340 0.028 0.000 0.310 130 R C -0.672 175.637 176.300 0.016 0.000 0.968 130 R CA -0.652 55.474 56.100 0.043 0.000 0.867 130 R CB 1.353 31.702 30.300 0.081 0.000 1.124 130 R HN 0.567 nan 8.270 nan 0.000 0.450 131 T N 2.829 117.394 114.554 0.019 0.000 2.738 131 T HA 0.155 4.522 4.350 0.028 0.000 0.298 131 T C 0.430 175.145 174.700 0.025 0.000 0.962 131 T CA -0.261 61.845 62.100 0.009 0.000 0.972 131 T CB 1.051 69.928 68.868 0.015 0.000 0.928 131 T HN 0.454 nan 8.240 nan 0.000 0.474 135 T N 2.005 116.646 114.554 0.144 0.000 2.881 135 T HA 0.577 4.944 4.350 0.028 0.000 0.291 135 T C -0.811 174.016 174.700 0.212 0.000 0.990 135 T CA -0.480 61.723 62.100 0.173 0.000 0.976 135 T CB 1.077 70.060 68.868 0.191 0.000 0.970 135 T HN 0.878 nan 8.240 nan 0.000 0.438 136 D N 1.013 121.527 120.400 0.190 0.000 2.811 136 D HA -0.176 4.480 4.640 0.028 0.000 0.231 136 D C -0.323 176.151 176.300 0.289 0.000 1.157 136 D CA 1.007 55.124 54.000 0.195 0.000 0.716 136 D CB -0.931 39.979 40.800 0.184 0.000 1.077 136 D HN 0.538 nan 8.370 nan 0.000 0.428 137 Y N 0.753 121.122 120.300 0.115 0.000 2.392 137 Y HA 0.242 4.808 4.550 0.027 0.000 0.323 137 Y C 1.844 177.794 175.900 0.084 0.000 1.291 137 Y CA -0.422 57.761 58.100 0.137 0.000 1.345 137 Y CB 0.697 39.171 38.460 0.023 0.000 1.320 137 Y HN 0.125 nan 8.280 nan 0.000 0.518 138 H N 0.374 119.118 119.070 -0.543 0.000 2.586 138 H HA 0.364 4.936 4.556 0.027 0.000 0.273 138 H C -1.131 174.003 175.328 -0.322 0.000 0.997 138 H CA 0.120 55.935 56.048 -0.389 0.000 1.177 138 H CB -0.597 28.971 29.762 -0.323 0.000 1.471 138 H HN 0.160 nan 8.280 nan 0.000 0.538 139 V N 1.897 121.430 119.914 -0.635 0.000 2.531 139 V HA 0.248 4.385 4.120 0.028 0.000 0.301 139 V C 0.787 176.892 176.094 0.018 0.000 1.034 139 V CA -0.774 61.385 62.300 -0.235 0.000 0.865 139 V CB 2.445 34.176 31.823 -0.153 0.000 0.995 139 V HN 0.149 nan 8.190 nan 0.000 0.424 140 R N 3.967 124.478 120.500 0.019 0.000 2.105 140 R HA 0.425 4.782 4.340 0.028 0.000 0.214 140 R C 1.119 177.462 176.300 0.073 0.000 1.091 140 R CA 1.063 57.195 56.100 0.054 0.000 1.007 140 R CB -0.168 30.146 30.300 0.024 0.000 0.912 140 R HN 0.848 nan 8.270 nan 0.000 0.450 141 A N 0.365 123.228 122.820 0.072 0.000 2.520 141 A HA 0.484 4.821 4.320 0.028 0.000 0.235 141 A C -0.312 177.355 177.584 0.138 0.000 1.065 141 A CA 0.593 52.690 52.037 0.100 0.000 0.764 141 A CB -0.134 18.936 19.000 0.117 0.000 1.002 141 A HN 0.543 nan 8.150 nan 0.000 0.502 142 A N 2.403 125.292 122.820 0.116 0.000 2.605 142 A HA 0.593 4.930 4.320 0.028 0.000 0.294 142 A C -0.849 176.783 177.584 0.081 0.000 1.062 142 A CA -0.904 51.199 52.037 0.110 0.000 0.682 142 A CB 0.849 19.898 19.000 0.082 0.000 1.278 142 A HN 0.761 nan 8.150 nan 0.000 0.410 143 N N 2.277 121.021 118.700 0.073 0.000 2.430 143 N HA 0.435 5.192 4.740 0.028 0.000 0.265 143 N C -2.665 172.858 175.510 0.022 0.000 1.100 143 N CA -0.863 52.209 53.050 0.036 0.000 0.961 143 N CB 0.855 39.356 38.487 0.023 0.000 1.075 143 N HN 0.356 nan 8.380 nan 0.000 0.478 144 P HA 0.154 nan 4.420 nan 0.000 0.274 144 P C 1.208 178.501 177.300 -0.010 0.000 1.237 144 P CA -0.397 62.705 63.100 0.004 0.000 0.793 144 P CB 0.757 32.456 31.700 -0.001 0.000 0.977 145 I N -2.408 118.165 120.570 0.004 0.000 2.676 145 I HA 0.166 4.353 4.170 0.028 0.000 0.259 145 I C 1.121 177.227 176.117 -0.019 0.000 1.194 145 I CA 0.829 62.134 61.300 0.009 0.000 1.473 145 I CB -1.041 36.988 38.000 0.049 0.000 1.096 145 I HN 0.544 nan 8.210 nan 0.000 0.443 146 G N 2.315 111.104 108.800 -0.019 0.000 2.204 146 G HA2 -0.309 3.668 3.960 0.028 0.000 0.244 146 G HA3 -0.309 3.668 3.960 0.028 0.000 0.244 146 G C 0.282 175.176 174.900 -0.009 0.000 1.062 146 G CA 0.189 45.275 45.100 -0.023 0.000 0.798 146 G HN 0.677 nan 8.290 nan 0.000 0.496 147 R N 0.326 120.825 120.500 -0.001 0.000 2.538 147 R HA 0.463 4.820 4.340 0.028 0.000 0.282 147 R C 1.122 177.421 176.300 -0.002 0.000 1.009 147 R CA 0.409 56.510 56.100 0.002 0.000 1.063 147 R CB 0.163 30.463 30.300 0.001 0.000 0.945 147 R HN 0.874 nan 8.270 nan 0.000 0.414 148 A N 3.573 126.393 122.820 -0.000 0.000 2.445 148 A HA 0.102 4.439 4.320 0.028 0.000 0.242 148 A C 0.029 177.611 177.584 -0.002 0.000 1.075 148 A CA -0.449 51.587 52.037 -0.002 0.000 0.777 148 A CB 0.506 19.506 19.000 -0.000 0.000 1.013 148 A HN 0.823 nan 8.150 nan 0.000 0.493 149 E N 0.000 120.198 120.200 -0.003 0.000 2.725 149 E HA 0.000 4.367 4.350 0.028 0.000 0.291 149 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 149 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440