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 2x2d_1_E DATA FIRST_RESID 11 DATA SEQUENCE VHQAISPRTL NAWVKVVEEK AFSPEVIPMF SALSEGATPQ DLNTMLNTVG DATA SEQUENCE GHQAAMQMLK ETINEEAAEW DRLHPVHAGP IAPGQMREPR GSDIAGTTST DATA SEQUENCE LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMYS 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 176.124 176.094 0.050 0.000 1.182 11 V CA 0.000 62.319 62.300 0.031 0.000 1.235 11 V CB 0.000 31.831 31.823 0.013 0.000 1.184 12 H N 4.115 123.178 119.070 -0.012 0.000 2.548 12 H HA 0.745 5.345 4.556 0.074 0.000 0.331 12 H C -0.519 174.801 175.328 -0.013 0.000 1.093 12 H CA 0.583 56.624 56.048 -0.013 0.000 1.367 12 H CB 1.643 31.398 29.762 -0.011 0.000 1.455 12 H HN 0.905 nan 8.280 nan 0.000 0.519 13 Q N 3.512 122.906 119.800 -0.675 0.000 2.397 13 Q HA 0.676 5.059 4.340 0.071 0.000 0.275 13 Q C -1.176 174.412 176.000 -0.687 0.000 1.090 13 Q CA -1.316 54.163 55.803 -0.541 0.000 0.809 13 Q CB 2.084 30.686 28.738 -0.227 0.000 1.362 13 Q HN 0.658 nan 8.270 nan 0.000 0.431 14 A N 2.104 124.714 122.820 -0.350 0.000 2.448 14 A HA 0.247 4.610 4.320 0.071 0.000 0.239 14 A C -0.096 177.417 177.584 -0.118 0.000 1.080 14 A CA -0.438 51.515 52.037 -0.140 0.000 0.779 14 A CB 0.061 19.057 19.000 -0.007 0.000 1.026 14 A HN 0.768 nan 8.150 nan 0.000 0.499 15 I N 1.290 121.826 120.570 -0.056 0.000 2.618 15 I HA 0.106 4.319 4.170 0.071 0.000 0.284 15 I C 0.758 176.853 176.117 -0.036 0.000 1.146 15 I CA 0.675 61.944 61.300 -0.053 0.000 1.425 15 I CB 0.711 38.694 38.000 -0.029 0.000 1.383 15 I HN 0.595 nan 8.210 nan 0.000 0.562 16 S N 8.309 123.983 115.700 -0.042 0.000 2.525 16 S HA 0.148 4.661 4.470 0.071 0.000 0.285 16 S C -1.762 172.836 174.600 -0.004 0.000 1.283 16 S CA -0.881 57.304 58.200 -0.025 0.000 1.072 16 S CB 0.288 63.470 63.200 -0.029 0.000 0.867 16 S HN 0.542 nan 8.310 nan 0.000 0.492 17 P HA -0.118 nan 4.420 nan 0.000 0.221 17 P C 1.351 178.665 177.300 0.023 0.000 1.145 17 P CA 0.852 63.964 63.100 0.020 0.000 0.795 17 P CB 0.136 31.845 31.700 0.015 0.000 0.775 18 R N -1.025 119.484 120.500 0.014 0.000 2.062 18 R HA 0.017 4.400 4.340 0.071 0.000 0.229 18 R C 2.098 178.413 176.300 0.026 0.000 1.128 18 R CA 1.465 57.574 56.100 0.015 0.000 0.960 18 R CB -2.292 28.011 30.300 0.005 0.000 0.855 18 R HN 0.197 nan 8.270 nan 0.000 0.432 19 T N 2.531 117.095 114.554 0.017 0.000 2.746 19 T HA -0.020 4.373 4.350 0.071 0.000 0.267 19 T C 2.097 176.843 174.700 0.076 0.000 1.039 19 T CA 1.033 63.146 62.100 0.021 0.000 1.142 19 T CB -0.202 68.652 68.868 -0.023 0.000 0.866 19 T HN 0.080 nan 8.240 nan 0.000 0.444 20 L N 1.117 122.389 121.223 0.080 0.000 2.141 20 L HA -0.065 4.317 4.340 0.071 0.000 0.209 20 L C 2.565 179.521 176.870 0.143 0.000 1.094 20 L CA 0.958 55.891 54.840 0.155 0.000 0.763 20 L CB -0.697 41.434 42.059 0.120 0.000 0.908 20 L HN 0.379 nan 8.230 nan 0.000 0.437 21 N N 0.279 119.027 118.700 0.081 0.000 2.011 21 N HA -0.301 4.482 4.740 0.071 0.000 0.199 21 N C 1.923 177.467 175.510 0.056 0.000 1.047 21 N CA 1.678 54.759 53.050 0.051 0.000 0.863 21 N CB -0.043 38.463 38.487 0.031 0.000 1.056 21 N HN 0.334 nan 8.380 nan 0.000 0.427 22 A N 1.184 124.047 122.820 0.072 0.000 1.917 22 A HA -0.219 4.144 4.320 0.071 0.000 0.219 22 A C 2.001 179.659 177.584 0.123 0.000 1.182 22 A CA 1.506 53.588 52.037 0.076 0.000 0.633 22 A CB -1.362 17.684 19.000 0.077 0.000 0.819 22 A HN 0.825 nan 8.150 nan 0.000 0.448 23 W N 0.283 121.570 121.300 -0.022 0.000 2.418 23 W HA -0.086 4.618 4.660 0.073 0.000 0.292 23 W C 1.653 178.155 176.519 -0.029 0.000 1.213 23 W CA 1.546 58.883 57.345 -0.014 0.000 1.283 23 W CB -0.116 29.347 29.460 0.006 0.000 1.119 23 W HN 0.186 nan 8.180 nan 0.000 0.542 24 V N 2.193 122.021 119.914 -0.144 0.000 2.261 24 V HA -0.330 3.833 4.120 0.071 0.000 0.246 24 V C 2.679 178.619 176.094 -0.258 0.000 1.047 24 V CA 2.067 64.218 62.300 -0.248 0.000 1.015 24 V CB -0.757 31.017 31.823 -0.082 0.000 0.642 24 V HN 0.010 nan 8.190 nan 0.000 0.446 25 K N -0.215 120.095 120.400 -0.151 0.000 2.020 25 K HA -0.183 4.180 4.320 0.071 0.000 0.212 25 K C 2.089 178.574 176.600 -0.191 0.000 1.050 25 K CA 1.647 57.856 56.287 -0.130 0.000 0.929 25 K CB -0.919 31.541 32.500 -0.068 0.000 0.714 25 K HN 0.408 nan 8.250 nan 0.000 0.443 26 V N 1.375 121.156 119.914 -0.223 0.000 2.255 26 V HA -0.211 3.952 4.120 0.071 0.000 0.247 26 V C 2.379 178.218 176.094 -0.425 0.000 1.051 26 V CA 1.750 63.897 62.300 -0.255 0.000 1.018 26 V CB -0.494 31.228 31.823 -0.168 0.000 0.641 26 V HN 0.028 nan 8.190 nan 0.000 0.445 27 V N -0.591 118.909 119.914 -0.690 0.000 3.444 27 V HA -0.091 4.072 4.120 0.071 0.000 0.271 27 V C 2.019 177.685 176.094 -0.713 0.000 1.188 27 V CA 1.530 63.289 62.300 -0.901 0.000 1.168 27 V CB -0.488 30.613 31.823 -1.204 0.000 0.810 27 V HN 0.630 nan 8.190 nan 0.000 0.500 28 E N 0.210 120.174 120.200 -0.393 0.000 2.306 28 E HA -0.048 4.345 4.350 0.071 0.000 0.201 28 E C 1.941 178.462 176.600 -0.132 0.000 0.874 28 E CA 0.161 56.458 56.400 -0.171 0.000 0.972 28 E CB 0.384 30.038 29.700 -0.076 0.000 0.957 28 E HN 0.450 nan 8.360 nan 0.000 0.492 29 E N 1.037 121.151 120.200 -0.144 0.000 2.478 29 E HA -0.071 4.322 4.350 0.071 0.000 0.198 29 E C 0.808 177.348 176.600 -0.100 0.000 1.046 29 E CA 0.916 57.256 56.400 -0.100 0.000 0.870 29 E CB 0.204 29.853 29.700 -0.085 0.000 0.818 29 E HN -0.041 nan 8.360 nan 0.000 0.527 30 K N -1.394 118.915 120.400 -0.151 0.000 2.520 30 K HA 0.436 4.799 4.320 0.071 0.000 0.206 30 K C 0.532 177.029 176.600 -0.172 0.000 1.122 30 K CA 0.347 56.557 56.287 -0.129 0.000 1.045 30 K CB 0.831 33.262 32.500 -0.115 0.000 0.932 30 K HN 0.138 nan 8.250 nan 0.000 0.571 31 A N 1.087 123.763 122.820 -0.241 0.000 5.138 31 A HA -0.309 4.053 4.320 0.071 0.000 0.356 31 A C 0.196 177.372 177.584 -0.680 0.000 1.635 31 A CA 2.098 53.942 52.037 -0.322 0.000 0.691 31 A CB -1.101 17.887 19.000 -0.020 0.000 1.508 31 A HN 0.286 nan 8.150 nan 0.000 0.410 32 F N 0.654 120.545 119.950 -0.099 0.000 2.566 32 F HA 0.443 5.013 4.527 0.071 0.000 0.347 32 F C 0.802 176.605 175.800 0.006 0.000 1.515 32 F CA 0.270 58.221 58.000 -0.081 0.000 1.103 32 F CB 0.889 39.810 39.000 -0.132 0.000 1.385 32 F HN 0.663 nan 8.300 nan 0.000 0.560 33 S N -0.853 114.913 115.700 0.109 0.000 2.632 33 S HA 0.407 4.920 4.470 0.071 0.000 0.267 33 S C -1.756 172.905 174.600 0.101 0.000 1.276 33 S CA -1.157 57.103 58.200 0.099 0.000 0.998 33 S CB 1.468 64.700 63.200 0.052 0.000 0.953 33 S HN 0.030 nan 8.310 nan 0.000 0.547 34 P HA -0.170 nan 4.420 nan 0.000 0.218 34 P C 0.908 178.259 177.300 0.084 0.000 1.152 34 P CA 1.537 64.689 63.100 0.086 0.000 0.857 34 P CB -0.122 31.618 31.700 0.066 0.000 0.787 35 E N -0.662 119.577 120.200 0.066 0.000 2.267 35 E HA -0.143 4.250 4.350 0.071 0.000 0.197 35 E C 1.881 178.534 176.600 0.088 0.000 0.998 35 E CA 1.129 57.566 56.400 0.062 0.000 0.830 35 E CB -0.827 28.895 29.700 0.037 0.000 0.751 35 E HN 0.255 nan 8.360 nan 0.000 0.491 36 V N -0.861 119.110 119.914 0.096 0.000 2.594 36 V HA -0.233 3.929 4.120 0.071 0.000 0.253 36 V C 1.877 178.129 176.094 0.263 0.000 1.069 36 V CA 1.363 63.757 62.300 0.157 0.000 1.082 36 V CB -0.437 31.441 31.823 0.092 0.000 0.680 36 V HN 0.181 nan 8.190 nan 0.000 0.469 37 I N 0.489 121.178 120.570 0.198 0.000 2.133 37 I HA -0.054 4.159 4.170 0.071 0.000 0.238 37 I C 0.207 176.441 176.117 0.195 0.000 1.074 37 I CA 1.746 63.165 61.300 0.198 0.000 1.342 37 I CB -1.610 36.470 38.000 0.133 0.000 1.053 37 I HN 0.313 nan 8.210 nan 0.000 0.404 38 P HA -0.193 nan 4.420 nan 0.000 0.216 38 P C 1.899 179.260 177.300 0.102 0.000 1.150 38 P CA 1.540 64.699 63.100 0.098 0.000 0.843 38 P CB -0.101 31.642 31.700 0.072 0.000 0.787 39 M N -2.372 117.317 119.600 0.148 0.000 2.117 39 M HA -0.155 4.368 4.480 0.071 0.000 0.262 39 M C 2.087 178.481 176.300 0.156 0.000 1.065 39 M CA 1.704 57.103 55.300 0.165 0.000 1.114 39 M CB -1.436 31.299 32.600 0.225 0.000 1.361 39 M HN -0.051 nan 8.290 nan 0.000 0.408 40 F N 1.173 121.167 119.950 0.073 0.000 2.069 40 F HA -0.230 4.338 4.527 0.069 0.000 0.298 40 F C 2.468 178.158 175.800 -0.183 0.000 1.113 40 F CA 2.064 59.953 58.000 -0.184 0.000 1.214 40 F CB -0.427 38.462 39.000 -0.185 0.000 0.978 40 F HN 0.119 nan 8.300 nan 0.000 0.474 41 S N 0.662 116.324 115.700 -0.063 0.000 2.368 41 S HA -0.178 4.335 4.470 0.071 0.000 0.225 41 S C 2.325 176.818 174.600 -0.179 0.000 1.030 41 S CA 1.006 59.122 58.200 -0.140 0.000 0.999 41 S CB -1.038 62.160 63.200 -0.003 0.000 0.844 41 S HN 0.545 nan 8.310 nan 0.000 0.459 42 A N 1.884 124.639 122.820 -0.108 0.000 1.865 42 A HA -0.019 4.343 4.320 0.071 0.000 0.217 42 A C 2.122 179.612 177.584 -0.157 0.000 1.191 42 A CA 1.306 53.286 52.037 -0.096 0.000 0.623 42 A CB -0.838 18.138 19.000 -0.039 0.000 0.826 42 A HN 0.463 nan 8.150 nan 0.000 0.444 43 L N 0.422 121.520 121.223 -0.208 0.000 2.275 43 L HA -0.082 4.301 4.340 0.071 0.000 0.215 43 L C 1.992 178.643 176.870 -0.366 0.000 1.119 43 L CA 1.291 55.982 54.840 -0.247 0.000 0.790 43 L CB -0.272 41.654 42.059 -0.223 0.000 0.919 43 L HN 0.552 nan 8.230 nan 0.000 0.443 44 S N -2.194 113.192 115.700 -0.523 0.000 2.575 44 S HA 0.144 4.657 4.470 0.071 0.000 0.237 44 S C 0.346 174.746 174.600 -0.332 0.000 0.975 44 S CA -0.598 57.279 58.200 -0.538 0.000 0.960 44 S CB -0.231 62.396 63.200 -0.955 0.000 0.822 44 S HN 0.233 nan 8.310 nan 0.000 0.472 45 E N 1.494 121.550 120.200 -0.239 0.000 2.415 45 E HA 0.390 4.783 4.350 0.071 0.000 0.260 45 E C 1.098 177.619 176.600 -0.130 0.000 1.016 45 E CA 0.857 57.162 56.400 -0.159 0.000 0.924 45 E CB 0.039 29.669 29.700 -0.118 0.000 0.961 45 E HN 0.580 nan 8.360 nan 0.000 0.459 46 G N 2.409 111.145 108.800 -0.106 0.000 2.143 46 G HA2 -0.300 3.703 3.960 0.071 0.000 0.249 46 G HA3 -0.300 3.703 3.960 0.071 0.000 0.249 46 G C 0.319 175.176 174.900 -0.071 0.000 0.981 46 G CA -0.109 44.946 45.100 -0.075 0.000 0.665 46 G HN 0.770 nan 8.290 nan 0.000 0.528 47 A N 0.534 123.294 122.820 -0.101 0.000 2.425 47 A HA 0.697 5.060 4.320 0.071 0.000 0.249 47 A C 1.078 178.643 177.584 -0.031 0.000 1.084 47 A CA 1.113 53.099 52.037 -0.085 0.000 0.781 47 A CB 0.229 19.139 19.000 -0.150 0.000 1.019 47 A HN 1.817 nan 8.150 nan 0.000 0.490 48 T N 0.221 114.786 114.554 0.018 0.000 2.849 48 T HA 0.414 4.807 4.350 0.071 0.000 0.284 48 T C -1.998 172.741 174.700 0.065 0.000 1.004 48 T CA -1.376 60.754 62.100 0.049 0.000 1.021 48 T CB 0.837 69.760 68.868 0.091 0.000 1.013 48 T HN 0.302 nan 8.240 nan 0.000 0.527 49 P HA -0.110 nan 4.420 nan 0.000 0.216 49 P C 1.755 179.151 177.300 0.161 0.000 1.150 49 P CA 1.055 64.267 63.100 0.187 0.000 0.837 49 P CB 0.030 31.727 31.700 -0.004 0.000 0.786 50 Q N -0.009 119.845 119.800 0.089 0.000 2.096 50 Q HA -0.215 4.168 4.340 0.071 0.000 0.204 50 Q C 1.583 177.637 176.000 0.090 0.000 0.982 50 Q CA 1.965 57.818 55.803 0.084 0.000 0.850 50 Q CB -0.612 28.161 28.738 0.058 0.000 0.901 50 Q HN 0.162 nan 8.270 nan 0.000 0.422 51 D N 0.177 120.622 120.400 0.076 0.000 2.117 51 D HA -0.146 4.537 4.640 0.071 0.000 0.197 51 D C 1.987 178.293 176.300 0.011 0.000 0.987 51 D CA 1.150 55.170 54.000 0.034 0.000 0.829 51 D CB -0.149 40.645 40.800 -0.010 0.000 0.961 51 D HN 0.356 nan 8.370 nan 0.000 0.460 52 L N 0.872 122.112 121.223 0.027 0.000 2.083 52 L HA -0.143 4.240 4.340 0.071 0.000 0.209 52 L C 2.116 179.036 176.870 0.082 0.000 1.083 52 L CA 0.801 55.648 54.840 0.011 0.000 0.752 52 L CB -0.426 41.616 42.059 -0.029 0.000 0.899 52 L HN -0.032 nan 8.230 nan 0.000 0.433 53 N N -0.292 118.505 118.700 0.161 0.000 2.188 53 N HA -0.141 4.642 4.740 0.071 0.000 0.184 53 N C 2.019 177.605 175.510 0.126 0.000 1.018 53 N CA 1.958 55.109 53.050 0.169 0.000 0.858 53 N CB -0.422 38.177 38.487 0.187 0.000 0.989 53 N HN 0.468 nan 8.380 nan 0.000 0.426 54 T N -0.798 113.815 114.554 0.099 0.000 2.746 54 T HA -0.101 4.292 4.350 0.071 0.000 0.267 54 T C 2.089 176.862 174.700 0.121 0.000 1.039 54 T CA 0.957 63.114 62.100 0.094 0.000 1.142 54 T CB -0.313 68.597 68.868 0.071 0.000 0.866 54 T HN 0.072 nan 8.240 nan 0.000 0.444 55 M N 0.720 120.371 119.600 0.085 0.000 2.082 55 M HA -0.001 4.522 4.480 0.071 0.000 0.258 55 M C 2.453 178.954 176.300 0.334 0.000 1.069 55 M CA 1.787 57.146 55.300 0.098 0.000 1.102 55 M CB -0.620 31.860 32.600 -0.200 0.000 1.336 55 M HN 0.256 nan 8.290 nan 0.000 0.404 56 L N -0.461 120.906 121.223 0.241 0.000 2.141 56 L HA -0.196 4.187 4.340 0.071 0.000 0.209 56 L C 1.961 178.961 176.870 0.217 0.000 1.094 56 L CA 0.792 55.786 54.840 0.257 0.000 0.763 56 L CB -0.961 41.189 42.059 0.151 0.000 0.908 56 L HN 0.357 nan 8.230 nan 0.000 0.437 57 N N -0.548 118.258 118.700 0.176 0.000 2.309 57 N HA -0.133 4.650 4.740 0.071 0.000 0.182 57 N C 1.823 177.411 175.510 0.131 0.000 1.018 57 N CA 1.277 54.407 53.050 0.134 0.000 0.876 57 N CB -0.220 38.334 38.487 0.112 0.000 0.972 57 N HN 0.155 nan 8.380 nan 0.000 0.434 58 T N 0.591 115.245 114.554 0.166 0.000 2.951 58 T HA 0.062 4.455 4.350 0.071 0.000 0.268 58 T C 0.652 175.410 174.700 0.096 0.000 1.073 58 T CA 0.098 62.281 62.100 0.139 0.000 1.134 58 T CB 0.121 69.104 68.868 0.191 0.000 0.884 58 T HN -0.114 nan 8.240 nan 0.000 0.479 59 V N 2.016 121.998 119.914 0.113 0.000 2.540 59 V HA 0.363 4.526 4.120 0.071 0.000 0.297 59 V C 0.928 177.070 176.094 0.080 0.000 1.024 59 V CA -0.145 62.173 62.300 0.030 0.000 1.105 59 V CB 0.465 32.312 31.823 0.040 0.000 0.938 59 V HN 0.382 nan 8.190 nan 0.000 0.482 60 G N 3.315 112.168 108.800 0.089 0.000 2.372 60 G HA2 0.603 4.606 3.960 0.071 0.000 0.323 60 G HA3 0.603 4.606 3.960 0.071 0.000 0.323 60 G C 0.426 175.405 174.900 0.133 0.000 1.152 60 G CA 0.380 45.536 45.100 0.093 0.000 0.906 60 G HN 1.362 nan 8.290 nan 0.000 0.460 61 G N 2.148 110.991 108.800 0.071 0.000 2.550 61 G HA2 -0.281 3.721 3.960 0.071 0.000 0.277 61 G HA3 -0.281 3.721 3.960 0.071 0.000 0.277 61 G C 0.588 175.556 174.900 0.113 0.000 1.190 61 G CA 0.251 45.359 45.100 0.013 0.000 0.971 61 G HN 1.695 nan 8.290 nan 0.000 0.559 62 H N -0.100 118.978 119.070 0.014 0.000 2.458 62 H HA -0.221 4.377 4.556 0.071 0.000 0.322 62 H C 1.940 177.288 175.328 0.033 0.000 1.038 62 H CA 1.663 57.731 56.048 0.034 0.000 1.120 62 H CB -0.835 28.998 29.762 0.120 0.000 1.489 62 H HN 0.701 nan 8.280 nan 0.000 0.399 63 Q N 0.839 120.700 119.800 0.101 0.000 2.167 63 Q HA 0.018 4.400 4.340 0.071 0.000 0.202 63 Q C 2.324 178.365 176.000 0.068 0.000 0.970 63 Q CA 1.662 57.513 55.803 0.081 0.000 0.855 63 Q CB -0.082 28.689 28.738 0.055 0.000 0.911 63 Q HN 0.561 nan 8.270 nan 0.000 0.438 64 A N 0.437 123.302 122.820 0.074 0.000 1.873 64 A HA -0.000 4.362 4.320 0.071 0.000 0.215 64 A C 2.333 179.958 177.584 0.069 0.000 1.186 64 A CA 1.794 53.882 52.037 0.084 0.000 0.616 64 A CB -1.286 17.794 19.000 0.133 0.000 0.823 64 A HN 0.529 nan 8.150 nan 0.000 0.442 65 A N -0.629 122.209 122.820 0.031 0.000 1.892 65 A HA -0.199 4.164 4.320 0.071 0.000 0.218 65 A C 2.178 179.692 177.584 -0.117 0.000 1.188 65 A CA 2.239 54.196 52.037 -0.135 0.000 0.631 65 A CB -0.544 18.189 19.000 -0.446 0.000 0.822 65 A HN 0.435 nan 8.150 nan 0.000 0.447 66 M N -1.201 118.386 119.600 -0.022 0.000 2.159 66 M HA -0.152 4.371 4.480 0.071 0.000 0.263 66 M C 2.208 178.516 176.300 0.014 0.000 1.063 66 M CA 1.815 57.123 55.300 0.014 0.000 1.110 66 M CB -1.312 31.331 32.600 0.072 0.000 1.374 66 M HN 0.563 nan 8.290 nan 0.000 0.411 67 Q N 0.371 120.184 119.800 0.022 0.000 2.124 67 Q HA -0.026 4.357 4.340 0.071 0.000 0.202 67 Q C 1.946 177.952 176.000 0.009 0.000 0.977 67 Q CA 1.596 57.412 55.803 0.023 0.000 0.850 67 Q CB -0.223 28.532 28.738 0.029 0.000 0.901 67 Q HN 0.530 nan 8.270 nan 0.000 0.429 68 M N -0.919 118.679 119.600 -0.003 0.000 2.175 68 M HA -0.131 4.392 4.480 0.071 0.000 0.264 68 M C 1.799 178.081 176.300 -0.030 0.000 1.063 68 M CA 0.813 56.104 55.300 -0.015 0.000 1.119 68 M CB -0.310 32.279 32.600 -0.019 0.000 1.377 68 M HN 0.268 nan 8.290 nan 0.000 0.415 69 L N 0.975 122.169 121.223 -0.049 0.000 1.970 69 L HA -0.191 4.192 4.340 0.071 0.000 0.212 69 L C 2.223 179.096 176.870 0.006 0.000 1.071 69 L CA 2.025 56.840 54.840 -0.042 0.000 0.751 69 L CB -0.705 41.319 42.059 -0.059 0.000 0.889 69 L HN 0.154 nan 8.230 nan 0.000 0.432 70 K N -0.565 119.851 120.400 0.026 0.000 2.074 70 K HA -0.223 4.139 4.320 0.071 0.000 0.209 70 K C 1.993 178.614 176.600 0.034 0.000 1.048 70 K CA 1.942 58.260 56.287 0.051 0.000 0.926 70 K CB -0.203 32.328 32.500 0.051 0.000 0.713 70 K HN 0.494 nan 8.250 nan 0.000 0.444 71 E N -0.174 120.034 120.200 0.013 0.000 2.085 71 E HA -0.158 4.234 4.350 0.071 0.000 0.194 71 E C 1.984 178.574 176.600 -0.016 0.000 0.994 71 E CA 1.581 57.980 56.400 -0.002 0.000 0.801 71 E CB -0.040 29.656 29.700 -0.006 0.000 0.743 71 E HN 0.294 nan 8.360 nan 0.000 0.453 72 T N 1.264 115.810 114.554 -0.014 0.000 2.746 72 T HA -0.129 4.264 4.350 0.071 0.000 0.267 72 T C 1.968 176.646 174.700 -0.036 0.000 1.039 72 T CA 0.908 62.992 62.100 -0.027 0.000 1.142 72 T CB -0.178 68.682 68.868 -0.013 0.000 0.866 72 T HN 0.112 nan 8.240 nan 0.000 0.444 73 I N 1.606 122.198 120.570 0.037 0.000 2.179 73 I HA -0.214 3.999 4.170 0.071 0.000 0.242 73 I C 2.296 178.393 176.117 -0.033 0.000 1.088 73 I CA 1.391 62.760 61.300 0.114 0.000 1.357 73 I CB -0.554 37.621 38.000 0.292 0.000 1.051 73 I HN 0.323 nan 8.210 nan 0.000 0.409 74 N N 0.458 119.148 118.700 -0.016 0.000 2.104 74 N HA -0.226 4.557 4.740 0.071 0.000 0.190 74 N C 1.715 177.155 175.510 -0.117 0.000 1.024 74 N CA 1.358 54.380 53.050 -0.046 0.000 0.853 74 N CB -0.124 38.353 38.487 -0.016 0.000 1.008 74 N HN 0.422 nan 8.380 nan 0.000 0.424 75 E N 0.599 120.722 120.200 -0.128 0.000 2.106 75 E HA -0.133 4.260 4.350 0.071 0.000 0.192 75 E C 1.670 178.119 176.600 -0.251 0.000 0.984 75 E CA 0.723 57.036 56.400 -0.146 0.000 0.806 75 E CB 0.114 29.749 29.700 -0.109 0.000 0.750 75 E HN 0.320 nan 8.360 nan 0.000 0.458 76 E N 0.477 120.413 120.200 -0.441 0.000 2.072 76 E HA -0.100 4.293 4.350 0.071 0.000 0.190 76 E C 2.095 178.105 176.600 -0.984 0.000 0.982 76 E CA 0.899 56.808 56.400 -0.819 0.000 0.803 76 E CB -0.186 28.673 29.700 -1.401 0.000 0.755 76 E HN 0.229 nan 8.360 nan 0.000 0.453 77 A N 1.525 123.803 122.820 -0.903 0.000 1.933 77 A HA -0.102 4.261 4.320 0.071 0.000 0.218 77 A C 2.395 179.921 177.584 -0.097 0.000 1.175 77 A CA 2.044 53.820 52.037 -0.435 0.000 0.628 77 A CB -0.492 18.433 19.000 -0.124 0.000 0.814 77 A HN 0.260 nan 8.150 nan 0.000 0.444 78 A N -0.287 122.461 122.820 -0.120 0.000 1.898 78 A HA -0.090 4.273 4.320 0.071 0.000 0.216 78 A C 1.968 179.537 177.584 -0.024 0.000 1.181 78 A CA 1.944 53.955 52.037 -0.043 0.000 0.620 78 A CB -0.466 18.500 19.000 -0.056 0.000 0.819 78 A HN 0.589 nan 8.150 nan 0.000 0.442 79 E N -0.651 119.510 120.200 -0.065 0.000 2.077 79 E HA -0.212 4.181 4.350 0.071 0.000 0.193 79 E C 1.828 178.455 176.600 0.046 0.000 0.989 79 E CA 1.397 57.775 56.400 -0.036 0.000 0.800 79 E CB -0.396 29.264 29.700 -0.067 0.000 0.746 79 E HN 0.699 nan 8.360 nan 0.000 0.452 80 W N 1.498 122.774 121.300 -0.040 0.000 2.317 80 W HA -0.231 4.455 4.660 0.044 0.000 0.318 80 W C 1.165 177.792 176.519 0.179 0.000 1.227 80 W CA 2.147 59.592 57.345 0.166 0.000 1.269 80 W CB -0.487 29.110 29.460 0.229 0.000 1.155 80 W HN 0.157 nan 8.180 nan 0.000 0.484 81 D N -0.361 120.184 120.400 0.242 0.000 2.123 81 D HA -0.202 4.481 4.640 0.071 0.000 0.196 81 D C 2.229 178.524 176.300 -0.008 0.000 0.992 81 D CA 1.594 55.670 54.000 0.126 0.000 0.833 81 D CB -0.562 40.303 40.800 0.108 0.000 0.954 81 D HN 0.196 nan 8.370 nan 0.000 0.455 82 R N 0.107 120.589 120.500 -0.031 0.000 2.081 82 R HA -0.019 4.364 4.340 0.071 0.000 0.235 82 R C 2.329 178.537 176.300 -0.153 0.000 1.131 82 R CA 0.736 56.791 56.100 -0.075 0.000 0.960 82 R CB -0.196 30.066 30.300 -0.064 0.000 0.856 82 R HN 0.195 nan 8.270 nan 0.000 0.436 83 L N -0.506 120.576 121.223 -0.235 0.000 2.376 83 L HA -0.068 4.315 4.340 0.071 0.000 0.219 83 L C 0.518 176.937 176.870 -0.752 0.000 1.133 83 L CA 0.631 55.193 54.840 -0.464 0.000 0.816 83 L CB -0.036 41.705 42.059 -0.530 0.000 0.933 83 L HN 0.273 nan 8.230 nan 0.000 0.449 84 H N 0.000 118.842 119.070 -0.380 0.000 2.336 84 H HA 0.285 4.882 4.556 0.069 0.000 0.230 84 H C -2.237 172.944 175.328 -0.246 0.000 1.426 84 H CA -1.791 54.034 56.048 -0.371 0.000 1.359 84 H CB 0.279 29.668 29.762 -0.622 0.000 1.555 84 H HN 0.049 nan 8.280 nan 0.000 0.512 85 P HA -0.025 nan 4.420 nan 0.000 0.269 85 P C 0.488 177.639 177.300 -0.248 0.000 1.215 85 P CA -0.291 62.734 63.100 -0.126 0.000 0.780 85 P CB 1.392 33.045 31.700 -0.078 0.000 0.898 86 V N 3.552 123.374 119.914 -0.153 0.000 2.521 86 V HA 0.021 4.184 4.120 0.071 0.000 0.286 86 V C 0.970 176.974 176.094 -0.150 0.000 1.034 86 V CA -0.077 62.126 62.300 -0.162 0.000 1.045 86 V CB -1.037 30.762 31.823 -0.040 0.000 0.974 86 V HN 0.512 nan 8.190 nan 0.000 0.480 87 H N 2.778 121.871 119.070 0.038 0.000 2.652 87 H HA 0.451 5.059 4.556 0.087 0.000 0.349 87 H C 0.578 175.922 175.328 0.027 0.000 1.099 87 H CA -0.083 55.982 56.048 0.028 0.000 1.417 87 H CB 1.123 30.903 29.762 0.031 0.000 1.457 87 H HN 0.842 nan 8.280 nan 0.000 0.568 88 A N 2.967 125.875 122.820 0.148 0.000 2.524 88 A HA 0.388 4.751 4.320 0.071 0.000 0.250 88 A C 1.124 178.755 177.584 0.078 0.000 1.078 88 A CA 0.486 52.573 52.037 0.084 0.000 0.761 88 A CB -0.191 18.845 19.000 0.059 0.000 1.012 88 A HN 0.810 nan 8.150 nan 0.000 0.500 89 G N 1.905 110.742 108.800 0.062 0.000 2.671 89 G HA2 0.704 4.707 3.960 0.071 0.000 0.275 89 G HA3 0.704 4.707 3.960 0.071 0.000 0.275 89 G C -2.180 172.748 174.900 0.046 0.000 1.368 89 G CA -0.932 44.204 45.100 0.061 0.000 1.044 89 G HN 0.723 nan 8.290 nan 0.000 0.543 90 P HA 0.397 nan 4.420 nan 0.000 0.282 90 P C -0.725 176.601 177.300 0.043 0.000 1.259 90 P CA -0.715 62.408 63.100 0.038 0.000 0.826 90 P CB 1.765 33.482 31.700 0.028 0.000 1.064 91 I N 1.327 121.922 120.570 0.042 0.000 2.668 91 I HA 0.203 4.415 4.170 0.071 0.000 0.285 91 I C 0.248 176.388 176.117 0.039 0.000 1.168 91 I CA -0.253 61.075 61.300 0.046 0.000 1.424 91 I CB -0.256 37.765 38.000 0.036 0.000 1.377 91 I HN 0.503 nan 8.210 nan 0.000 0.560 92 A N 9.166 132.014 122.820 0.047 0.000 2.511 92 A HA 0.442 4.805 4.320 0.071 0.000 0.242 92 A C -2.289 175.317 177.584 0.036 0.000 1.069 92 A CA -0.907 51.156 52.037 0.042 0.000 0.763 92 A CB -0.906 18.125 19.000 0.052 0.000 1.001 92 A HN 0.681 nan 8.150 nan 0.000 0.498 93 P HA 0.420 nan 4.420 nan 0.000 0.280 93 P C 0.775 178.090 177.300 0.024 0.000 1.244 93 P CA 0.987 64.099 63.100 0.021 0.000 0.784 93 P CB 1.234 32.943 31.700 0.015 0.000 0.913 94 G N 1.227 110.038 108.800 0.019 0.000 2.213 94 G HA2 -0.199 3.804 3.960 0.071 0.000 0.226 94 G HA3 -0.199 3.804 3.960 0.071 0.000 0.226 94 G C 0.159 175.082 174.900 0.038 0.000 0.992 94 G CA -0.150 44.965 45.100 0.025 0.000 0.632 94 G HN 0.603 nan 8.290 nan 0.000 0.511 95 Q N -0.485 119.334 119.800 0.032 0.000 2.333 95 Q HA 0.884 5.266 4.340 0.071 0.000 0.266 95 Q C 0.208 176.187 176.000 -0.035 0.000 1.053 95 Q CA -0.593 55.227 55.803 0.028 0.000 0.890 95 Q CB 1.229 30.001 28.738 0.057 0.000 1.337 95 Q HN 0.360 nan 8.270 nan 0.000 0.474 96 M N 0.412 119.964 119.600 -0.080 0.000 2.598 96 M HA 0.453 4.976 4.480 0.071 0.000 0.317 96 M C -0.625 175.706 176.300 0.052 0.000 1.201 96 M CA -0.652 54.579 55.300 -0.115 0.000 0.971 96 M CB 1.473 33.846 32.600 -0.377 0.000 1.657 96 M HN 0.525 nan 8.290 nan 0.000 0.470 97 R N 0.918 121.477 120.500 0.098 0.000 2.817 97 R HA 0.077 4.460 4.340 0.071 0.000 0.264 97 R C -0.711 175.809 176.300 0.367 0.000 1.009 97 R CA -0.252 55.968 56.100 0.200 0.000 1.133 97 R CB 0.164 30.579 30.300 0.191 0.000 1.013 97 R HN 0.413 nan 8.270 nan 0.000 0.453 98 E N 2.466 122.806 120.200 0.233 0.000 2.360 98 E HA 0.116 4.509 4.350 0.071 0.000 0.269 98 E C -1.952 174.705 176.600 0.095 0.000 1.022 98 E CA -1.891 54.610 56.400 0.168 0.000 0.887 98 E CB 0.663 30.407 29.700 0.073 0.000 0.990 98 E HN 0.517 nan 8.360 nan 0.000 0.426 99 P HA 0.052 nan 4.420 nan 0.000 0.268 99 P C -0.251 176.930 177.300 -0.198 0.000 1.204 99 P CA -0.045 62.652 63.100 -0.672 0.000 0.768 99 P CB 0.613 31.503 31.700 -1.349 0.000 0.842 100 R N 2.046 122.473 120.500 -0.122 0.000 2.596 100 R HA 0.350 4.733 4.340 0.071 0.000 0.267 100 R C 2.023 178.306 176.300 -0.029 0.000 1.026 100 R CA -0.501 55.620 56.100 0.035 0.000 1.087 100 R CB -0.699 29.634 30.300 0.055 0.000 1.132 100 R HN 0.581 nan 8.270 nan 0.000 0.531 101 G N 0.499 109.384 108.800 0.143 0.000 2.574 101 G HA2 -0.363 3.639 3.960 0.071 0.000 0.220 101 G HA3 -0.363 3.639 3.960 0.071 0.000 0.220 101 G C 1.248 176.164 174.900 0.026 0.000 1.173 101 G CA 1.681 46.865 45.100 0.140 0.000 0.772 101 G HN 0.632 nan 8.290 nan 0.000 0.585 102 S N 0.229 115.929 115.700 0.000 0.000 2.453 102 S HA -0.045 4.467 4.470 0.071 0.000 0.231 102 S C 1.711 176.256 174.600 -0.092 0.000 1.005 102 S CA 1.498 59.679 58.200 -0.031 0.000 0.949 102 S CB -0.103 63.096 63.200 -0.001 0.000 0.774 102 S HN 0.371 nan 8.310 nan 0.000 0.510 103 D N 1.762 122.090 120.400 -0.120 0.000 2.149 103 D HA 0.086 4.769 4.640 0.071 0.000 0.201 103 D C 1.867 177.966 176.300 -0.334 0.000 0.972 103 D CA 0.893 54.800 54.000 -0.156 0.000 0.835 103 D CB -0.233 40.457 40.800 -0.182 0.000 0.966 103 D HN 0.438 nan 8.370 nan 0.000 0.476 104 I N 1.309 121.583 120.570 -0.493 0.000 2.315 104 I HA -0.180 4.033 4.170 0.071 0.000 0.248 104 I C 2.234 177.846 176.117 -0.841 0.000 1.117 104 I CA 0.746 61.625 61.300 -0.702 0.000 1.404 104 I CB -0.058 37.347 38.000 -0.992 0.000 1.071 104 I HN -0.113 nan 8.210 nan 0.000 0.419 105 A N 0.382 122.738 122.820 -0.773 0.000 2.235 105 A HA 0.215 4.578 4.320 0.071 0.000 0.208 105 A C 1.890 179.052 177.584 -0.703 0.000 1.172 105 A CA 0.733 52.046 52.037 -1.206 0.000 0.786 105 A CB -0.968 17.763 19.000 -0.449 0.000 0.804 105 A HN 0.565 nan 8.150 nan 0.000 0.479 106 G N -0.643 107.923 108.800 -0.390 0.000 2.203 106 G HA2 -0.375 3.628 3.960 0.071 0.000 0.263 106 G HA3 -0.375 3.628 3.960 0.071 0.000 0.263 106 G C 1.014 175.872 174.900 -0.070 0.000 1.012 106 G CA 1.672 46.685 45.100 -0.145 0.000 0.749 106 G HN 1.302 nan 8.290 nan 0.000 0.512 107 T N -3.793 110.715 114.554 -0.077 0.000 3.035 107 T HA 0.167 4.560 4.350 0.071 0.000 0.259 107 T C 1.963 176.661 174.700 -0.004 0.000 1.078 107 T CA 2.046 64.133 62.100 -0.023 0.000 1.132 107 T CB -0.005 68.855 68.868 -0.014 0.000 0.900 107 T HN 1.109 nan 8.240 nan 0.000 0.480 108 T N -0.159 114.393 114.554 -0.002 0.000 3.231 108 T HA 0.408 4.800 4.350 0.071 0.000 0.292 108 T C 0.318 175.047 174.700 0.048 0.000 1.001 108 T CA -0.133 61.980 62.100 0.022 0.000 0.920 108 T CB -0.050 68.835 68.868 0.028 0.000 1.140 108 T HN 0.482 nan 8.240 nan 0.000 0.525 109 S N 1.318 117.048 115.700 0.050 0.000 2.532 109 S HA 0.707 5.220 4.470 0.071 0.000 0.301 109 S C 0.098 174.719 174.600 0.036 0.000 1.083 109 S CA -0.601 57.653 58.200 0.090 0.000 1.025 109 S CB 1.616 64.945 63.200 0.216 0.000 1.056 109 S HN 0.487 nan 8.310 nan 0.000 0.494 110 T N 0.112 114.669 114.554 0.005 0.000 2.847 110 T HA 0.407 4.800 4.350 0.071 0.000 0.279 110 T C 1.118 175.795 174.700 -0.038 0.000 0.984 110 T CA -0.773 61.313 62.100 -0.024 0.000 0.988 110 T CB 0.524 69.363 68.868 -0.048 0.000 1.040 110 T HN 0.484 nan 8.240 nan 0.000 0.528 111 L N 1.139 122.327 121.223 -0.058 0.000 2.012 111 L HA -0.132 4.251 4.340 0.071 0.000 0.210 111 L C 3.073 179.866 176.870 -0.128 0.000 1.073 111 L CA 2.369 57.151 54.840 -0.097 0.000 0.748 111 L CB -0.994 40.977 42.059 -0.146 0.000 0.891 111 L HN 0.970 nan 8.230 nan 0.000 0.431 112 Q N -1.185 118.536 119.800 -0.131 0.000 2.119 112 Q HA -0.239 4.144 4.340 0.071 0.000 0.201 112 Q C 1.833 177.725 176.000 -0.180 0.000 0.972 112 Q CA 1.826 57.541 55.803 -0.146 0.000 0.847 112 Q CB -0.591 28.072 28.738 -0.126 0.000 0.903 112 Q HN 0.612 nan 8.270 nan 0.000 0.433 113 E N 0.994 121.069 120.200 -0.209 0.000 2.058 113 E HA -0.248 4.145 4.350 0.071 0.000 0.194 113 E C 2.202 178.618 176.600 -0.307 0.000 0.997 113 E CA 1.789 57.953 56.400 -0.394 0.000 0.801 113 E CB -0.072 29.409 29.700 -0.365 0.000 0.746 113 E HN 0.528 nan 8.360 nan 0.000 0.450 114 Q N 0.283 120.073 119.800 -0.016 0.000 2.084 114 Q HA -0.159 4.224 4.340 0.071 0.000 0.202 114 Q C 2.214 178.268 176.000 0.090 0.000 0.978 114 Q CA 1.194 57.097 55.803 0.167 0.000 0.844 114 Q CB -0.149 28.658 28.738 0.115 0.000 0.898 114 Q HN 0.282 nan 8.270 nan 0.000 0.426 115 I N 0.570 121.133 120.570 -0.011 0.000 2.226 115 I HA -0.219 3.993 4.170 0.071 0.000 0.245 115 I C 2.295 178.404 176.117 -0.013 0.000 1.100 115 I CA 1.267 62.564 61.300 -0.005 0.000 1.374 115 I CB -0.853 37.117 38.000 -0.049 0.000 1.057 115 I HN 0.284 nan 8.210 nan 0.000 0.413 116 G N 0.630 109.366 108.800 -0.106 0.000 2.719 116 G HA2 -0.292 3.711 3.960 0.071 0.000 0.219 116 G HA3 -0.292 3.711 3.960 0.071 0.000 0.219 116 G C 1.383 176.247 174.900 -0.060 0.000 1.234 116 G CA 0.995 45.997 45.100 -0.163 0.000 0.788 116 G HN 0.331 nan 8.290 nan 0.000 0.619 117 W N 0.599 121.883 121.300 -0.026 0.000 2.318 117 W HA -0.049 4.613 4.660 0.005 0.000 0.313 117 W C 2.947 179.474 176.519 0.014 0.000 1.221 117 W CA 1.342 58.664 57.345 -0.039 0.000 1.266 117 W CB -0.918 28.494 29.460 -0.080 0.000 1.150 117 W HN 0.260 nan 8.180 nan 0.000 0.496 118 M N -0.291 119.450 119.600 0.235 0.000 2.086 118 M HA -0.189 4.333 4.480 0.071 0.000 0.261 118 M C 2.306 178.681 176.300 0.125 0.000 1.067 118 M CA 2.679 58.064 55.300 0.143 0.000 1.116 118 M CB -1.193 31.463 32.600 0.094 0.000 1.348 118 M HN -0.016 nan 8.290 nan 0.000 0.407 119 T N -1.909 112.711 114.554 0.110 0.000 2.777 119 T HA -0.161 4.232 4.350 0.071 0.000 0.266 119 T C 0.997 175.759 174.700 0.103 0.000 1.040 119 T CA 0.557 62.706 62.100 0.082 0.000 1.141 119 T CB -0.717 68.182 68.868 0.052 0.000 0.868 119 T HN 0.423 nan 8.240 nan 0.000 0.444 120 H N 1.998 121.093 119.070 0.040 0.000 3.190 120 H HA -0.117 4.488 4.556 0.081 0.000 0.330 120 H C -0.615 174.741 175.328 0.048 0.000 1.080 120 H CA 1.372 57.447 56.048 0.046 0.000 1.297 120 H CB -0.052 29.759 29.762 0.082 0.000 1.176 120 H HN 0.465 nan 8.280 nan 0.000 0.604 121 N N 4.787 123.159 118.700 -0.546 0.000 2.443 121 N HA 0.253 5.036 4.740 0.071 0.000 0.269 121 N C -2.306 173.101 175.510 -0.170 0.000 0.985 121 N CA -1.119 51.776 53.050 -0.259 0.000 0.921 121 N CB 1.571 39.926 38.487 -0.219 0.000 1.195 121 N HN 0.454 nan 8.380 nan 0.000 0.492 122 P HA 0.170 nan 4.420 nan 0.000 0.274 122 P C -2.615 174.803 177.300 0.197 0.000 1.264 122 P CA -0.786 62.366 63.100 0.086 0.000 0.795 122 P CB 0.007 31.761 31.700 0.090 0.000 1.064 123 P HA 0.283 nan 4.420 nan 0.000 0.279 123 P C -0.828 176.563 177.300 0.152 0.000 1.252 123 P CA -0.056 63.149 63.100 0.175 0.000 0.811 123 P CB 0.396 32.158 31.700 0.104 0.000 1.035 124 I N 3.148 123.799 120.570 0.136 0.000 2.354 124 I HA 0.275 4.487 4.170 0.071 0.000 0.286 124 I C -2.066 174.042 176.117 -0.015 0.000 1.007 124 I CA -2.683 58.641 61.300 0.040 0.000 1.167 124 I CB 1.425 39.409 38.000 -0.026 0.000 1.320 124 I HN 0.171 nan 8.210 nan 0.000 0.458 125 P HA 0.065 nan 4.420 nan 0.000 0.231 125 P C 1.149 178.350 177.300 -0.164 0.000 1.811 125 P CA -0.139 62.925 63.100 -0.060 0.000 1.051 125 P CB 0.218 31.895 31.700 -0.038 0.000 1.951 126 V N 0.747 120.536 119.914 -0.208 0.000 2.453 126 V HA -0.154 4.009 4.120 0.071 0.000 0.252 126 V C 2.297 178.225 176.094 -0.278 0.000 1.068 126 V CA 2.247 64.331 62.300 -0.359 0.000 1.070 126 V CB -2.067 29.539 31.823 -0.362 0.000 0.664 126 V HN 0.312 nan 8.190 nan 0.000 0.461 127 G N -0.253 108.463 108.800 -0.141 0.000 2.402 127 G HA2 -0.151 3.852 3.960 0.071 0.000 0.216 127 G HA3 -0.151 3.852 3.960 0.071 0.000 0.216 127 G C 1.511 176.334 174.900 -0.127 0.000 1.162 127 G CA 0.729 45.774 45.100 -0.091 0.000 0.777 127 G HN 0.526 nan 8.290 nan 0.000 0.539 128 E N 0.326 120.445 120.200 -0.136 0.000 2.208 128 E HA 0.003 4.396 4.350 0.071 0.000 0.193 128 E C 2.550 179.035 176.600 -0.192 0.000 0.988 128 E CA 0.267 56.590 56.400 -0.128 0.000 0.828 128 E CB -0.034 29.617 29.700 -0.081 0.000 0.763 128 E HN 0.519 nan 8.360 nan 0.000 0.478 129 I N 0.263 120.647 120.570 -0.310 0.000 2.133 129 I HA -0.286 3.927 4.170 0.071 0.000 0.238 129 I C 2.450 178.067 176.117 -0.833 0.000 1.074 129 I CA 0.997 61.984 61.300 -0.521 0.000 1.342 129 I CB -0.400 37.161 38.000 -0.732 0.000 1.053 129 I HN 0.026 nan 8.210 nan 0.000 0.404 130 Y N 2.056 121.780 120.300 -0.960 0.000 2.114 130 Y HA -0.320 4.281 4.550 0.086 0.000 0.282 130 Y C 2.587 178.276 175.900 -0.352 0.000 1.165 130 Y CA 1.654 59.260 58.100 -0.823 0.000 1.148 130 Y CB -0.541 37.612 38.460 -0.512 0.000 0.972 130 Y HN 0.067 nan 8.280 nan 0.000 0.504 131 K N 0.099 120.363 120.400 -0.227 0.000 2.063 131 K HA -0.232 4.131 4.320 0.071 0.000 0.208 131 K C 2.273 178.858 176.600 -0.025 0.000 1.048 131 K CA 1.678 57.909 56.287 -0.094 0.000 0.928 131 K CB -0.164 32.301 32.500 -0.057 0.000 0.713 131 K HN 0.296 nan 8.250 nan 0.000 0.442 132 R N -0.429 120.039 120.500 -0.053 0.000 2.103 132 R HA -0.175 4.208 4.340 0.071 0.000 0.242 132 R C 2.166 178.581 176.300 0.192 0.000 1.142 132 R CA 1.898 58.032 56.100 0.056 0.000 0.960 132 R CB -0.351 29.993 30.300 0.074 0.000 0.858 132 R HN 0.383 nan 8.270 nan 0.000 0.439 133 W N 0.743 122.052 121.300 0.016 0.000 2.363 133 W HA -0.054 4.640 4.660 0.056 0.000 0.296 133 W C 1.998 178.483 176.519 -0.057 0.000 1.212 133 W CA 0.298 57.654 57.345 0.017 0.000 1.260 133 W CB -0.836 28.679 29.460 0.091 0.000 1.131 133 W HN 0.075 nan 8.180 nan 0.000 0.530 134 I N -0.354 120.239 120.570 0.037 0.000 2.286 134 I HA -0.262 3.951 4.170 0.071 0.000 0.245 134 I C 2.196 178.216 176.117 -0.162 0.000 1.104 134 I CA 1.155 62.354 61.300 -0.169 0.000 1.397 134 I CB -0.576 37.166 38.000 -0.430 0.000 1.072 134 I HN -0.201 nan 8.210 nan 0.000 0.417 135 I N 0.461 120.994 120.570 -0.062 0.000 2.286 135 I HA -0.296 3.917 4.170 0.071 0.000 0.248 135 I C 2.376 178.500 176.117 0.011 0.000 1.115 135 I CA 1.454 62.745 61.300 -0.014 0.000 1.392 135 I CB -0.237 37.802 38.000 0.066 0.000 1.065 135 I HN 0.181 nan 8.210 nan 0.000 0.418 136 L N 0.144 121.396 121.223 0.048 0.000 2.056 136 L HA -0.111 4.272 4.340 0.071 0.000 0.207 136 L C 2.682 179.558 176.870 0.009 0.000 1.078 136 L CA 1.578 56.444 54.840 0.044 0.000 0.749 136 L CB -1.107 40.995 42.059 0.071 0.000 0.901 136 L HN 0.302 nan 8.230 nan 0.000 0.433 137 G N 0.059 108.856 108.800 -0.005 0.000 2.446 137 G HA2 -0.240 3.762 3.960 0.071 0.000 0.217 137 G HA3 -0.240 3.762 3.960 0.071 0.000 0.217 137 G C 1.622 176.475 174.900 -0.079 0.000 1.168 137 G CA 0.751 45.826 45.100 -0.042 0.000 0.771 137 G HN 0.235 nan 8.290 nan 0.000 0.551 138 L N 0.383 121.551 121.223 -0.091 0.000 2.042 138 L HA -0.119 4.264 4.340 0.071 0.000 0.210 138 L C 2.799 179.657 176.870 -0.019 0.000 1.076 138 L CA 0.971 55.769 54.840 -0.070 0.000 0.749 138 L CB -0.475 41.563 42.059 -0.035 0.000 0.893 138 L HN 0.199 nan 8.230 nan 0.000 0.432 139 N N 0.410 119.112 118.700 0.002 0.000 2.104 139 N HA -0.250 4.533 4.740 0.071 0.000 0.190 139 N C 1.853 177.369 175.510 0.010 0.000 1.024 139 N CA 1.511 54.574 53.050 0.021 0.000 0.853 139 N CB -0.176 38.327 38.487 0.027 0.000 1.008 139 N HN 0.401 nan 8.380 nan 0.000 0.424 140 K N 1.373 121.767 120.400 -0.010 0.000 2.057 140 K HA -0.093 4.269 4.320 0.071 0.000 0.207 140 K C 2.067 178.660 176.600 -0.012 0.000 1.049 140 K CA 0.978 57.257 56.287 -0.014 0.000 0.931 140 K CB -0.162 32.324 32.500 -0.024 0.000 0.714 140 K HN 0.100 nan 8.250 nan 0.000 0.440 141 I N 1.117 121.652 120.570 -0.059 0.000 2.252 141 I HA -0.239 3.974 4.170 0.071 0.000 0.245 141 I C 2.314 178.475 176.117 0.074 0.000 1.102 141 I CA 0.761 62.018 61.300 -0.072 0.000 1.385 141 I CB -0.112 37.587 38.000 -0.502 0.000 1.064 141 I HN -0.019 nan 8.210 nan 0.000 0.414 142 V N 1.913 121.861 119.914 0.056 0.000 2.343 142 V HA -0.258 3.905 4.120 0.071 0.000 0.247 142 V C 2.633 178.793 176.094 0.110 0.000 1.051 142 V CA 2.044 64.424 62.300 0.133 0.000 1.036 142 V CB -0.910 30.987 31.823 0.123 0.000 0.654 142 V HN 0.488 nan 8.190 nan 0.000 0.451 143 R N 0.246 120.782 120.500 0.060 0.000 2.096 143 R HA -0.190 4.192 4.340 0.071 0.000 0.235 143 R C 2.208 178.510 176.300 0.004 0.000 1.127 143 R CA 1.920 58.038 56.100 0.031 0.000 0.968 143 R CB -0.788 29.519 30.300 0.010 0.000 0.861 143 R HN 0.469 nan 8.270 nan 0.000 0.440 144 M N 0.843 120.434 119.600 -0.015 0.000 2.067 144 M HA -0.133 4.389 4.480 0.071 0.000 0.260 144 M C 1.295 177.457 176.300 -0.230 0.000 1.069 144 M CA 1.750 56.956 55.300 -0.157 0.000 1.117 144 M CB -0.204 32.251 32.600 -0.242 0.000 1.334 144 M HN 0.114 nan 8.290 nan 0.000 0.407 145 Y N -0.421 119.887 120.300 0.013 0.000 2.500 145 Y HA 0.266 4.858 4.550 0.071 0.000 0.270 145 Y C 1.340 177.274 175.900 0.058 0.000 1.134 145 Y CA 0.386 58.516 58.100 0.050 0.000 1.293 145 Y CB 0.041 38.560 38.460 0.099 0.000 1.063 145 Y HN 0.387 nan 8.280 nan 0.000 0.534 146 S N 0.000 115.792 115.700 0.154 0.000 2.498 146 S HA 0.000 4.513 4.470 0.071 0.000 0.327 146 S CA 0.000 58.266 58.200 0.110 0.000 1.107 146 S CB 0.000 63.274 63.200 0.123 0.000 0.593 146 S HN 0.000 nan 8.310 nan 0.000 0.517