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 2pwo_1_C DATA FIRST_RESID 1 DATA SEQUENCE PIVQNLQGQM VHQAISPRTL NAWVKVVEEK AFSPEVIPMF SALSEGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPVHAGP IEPGQMREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.262 177.300 -0.064 0.000 1.155 1 P CA 0.000 63.059 63.100 -0.069 0.000 0.800 1 P CB 0.000 31.644 31.700 -0.093 0.000 0.726 2 I N 0.885 121.438 120.570 -0.029 0.000 2.433 2 I HA 0.597 4.767 4.170 -0.000 0.000 0.292 2 I C 0.249 176.346 176.117 -0.032 0.000 1.001 2 I CA -1.038 60.256 61.300 -0.010 0.000 1.119 2 I CB 2.023 40.033 38.000 0.016 0.000 1.289 2 I HN 0.286 nan 8.210 nan 0.000 0.438 3 V N 2.233 122.126 119.914 -0.034 0.000 3.102 3 V HA 0.545 4.665 4.120 -0.000 0.000 0.312 3 V C -0.818 175.263 176.094 -0.021 0.000 1.135 3 V CA -0.825 61.455 62.300 -0.033 0.000 1.022 3 V CB 1.854 33.649 31.823 -0.047 0.000 1.056 3 V HN 0.826 nan 8.190 nan 0.000 0.436 4 Q N 2.312 122.101 119.800 -0.019 0.000 2.257 4 Q HA 0.399 4.739 4.340 -0.000 0.000 0.255 4 Q C -0.305 175.687 176.000 -0.015 0.000 0.920 4 Q CA -0.602 55.192 55.803 -0.014 0.000 0.927 4 Q CB 1.377 30.108 28.738 -0.012 0.000 1.229 4 Q HN 1.020 nan 8.270 nan 0.000 0.433 5 N N 2.587 121.279 118.700 -0.012 0.000 2.418 5 N HA 0.065 4.805 4.740 -0.000 0.000 0.283 5 N C 0.636 176.140 175.510 -0.010 0.000 1.267 5 N CA -0.280 52.763 53.050 -0.012 0.000 0.975 5 N CB 0.339 38.820 38.487 -0.009 0.000 1.167 5 N HN 0.663 nan 8.380 nan 0.000 0.581 6 L N -1.376 119.841 121.223 -0.010 0.000 2.362 6 L HA -0.075 4.264 4.340 -0.000 0.000 0.219 6 L C 1.388 178.253 176.870 -0.008 0.000 1.134 6 L CA 1.057 55.892 54.840 -0.009 0.000 0.807 6 L CB -0.370 41.685 42.059 -0.008 0.000 0.927 6 L HN 0.515 nan 8.230 nan 0.000 0.447 7 Q N -0.305 119.490 119.800 -0.008 0.000 2.425 7 Q HA 0.125 4.465 4.340 -0.000 0.000 0.204 7 Q C 1.490 177.485 176.000 -0.008 0.000 0.933 7 Q CA 0.774 56.573 55.803 -0.007 0.000 0.939 7 Q CB 0.379 29.113 28.738 -0.007 0.000 1.044 7 Q HN 0.440 nan 8.270 nan 0.000 0.513 8 G N -0.745 108.050 108.800 -0.008 0.000 2.157 8 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.239 8 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.239 8 G C -0.098 174.797 174.900 -0.009 0.000 0.982 8 G CA -0.277 44.818 45.100 -0.009 0.000 0.650 8 G HN 0.185 nan 8.290 nan 0.000 0.527 9 Q N -0.036 119.759 119.800 -0.009 0.000 2.226 9 Q HA 0.623 4.963 4.340 -0.000 0.000 0.256 9 Q C 0.427 176.423 176.000 -0.007 0.000 0.962 9 Q CA -0.577 55.221 55.803 -0.009 0.000 0.887 9 Q CB 1.186 29.918 28.738 -0.009 0.000 1.282 9 Q HN 0.266 nan 8.270 nan 0.000 0.449 10 M N 2.284 121.880 119.600 -0.006 0.000 2.180 10 M HA 0.335 4.815 4.480 -0.000 0.000 0.358 10 M C 0.036 176.337 176.300 0.002 0.000 1.233 10 M CA -0.454 54.845 55.300 -0.002 0.000 1.114 10 M CB 0.287 32.887 32.600 0.001 0.000 1.594 10 M HN 0.469 nan 8.290 nan 0.000 0.467 11 V N 0.328 120.248 119.914 0.009 0.000 3.130 11 V HA 0.591 4.711 4.120 -0.000 0.000 0.310 11 V C -0.813 175.313 176.094 0.054 0.000 1.158 11 V CA -1.074 61.242 62.300 0.027 0.000 1.029 11 V CB 1.904 33.737 31.823 0.017 0.000 1.057 11 V HN 0.903 nan 8.190 nan 0.000 0.436 12 H N 1.406 120.462 119.070 -0.024 0.000 2.652 12 H HA 0.626 5.182 4.556 -0.000 0.000 0.349 12 H C -0.270 175.048 175.328 -0.018 0.000 1.099 12 H CA 0.659 56.694 56.048 -0.021 0.000 1.417 12 H CB 1.333 31.082 29.762 -0.021 0.000 1.457 12 H HN 0.935 nan 8.280 nan 0.000 0.568 13 Q N 3.390 122.831 119.800 -0.599 0.000 2.321 13 Q HA 0.584 4.924 4.340 -0.000 0.000 0.270 13 Q C -1.120 174.410 176.000 -0.784 0.000 1.032 13 Q CA -0.995 54.511 55.803 -0.494 0.000 0.784 13 Q CB 1.531 30.121 28.738 -0.247 0.000 1.264 13 Q HN 0.927 nan 8.270 nan 0.000 0.448 14 A N 4.029 126.576 122.820 -0.456 0.000 2.507 14 A HA 0.208 4.528 4.320 -0.000 0.000 0.235 14 A C -0.013 177.492 177.584 -0.132 0.000 1.070 14 A CA -0.209 51.714 52.037 -0.190 0.000 0.768 14 A CB -0.027 18.974 19.000 0.001 0.000 1.011 14 A HN 0.868 nan 8.150 nan 0.000 0.502 15 I N 1.862 122.404 120.570 -0.048 0.000 2.906 15 I HA -0.063 4.107 4.170 -0.000 0.000 0.302 15 I C 1.323 177.427 176.117 -0.022 0.000 1.220 15 I CA 0.438 61.718 61.300 -0.034 0.000 1.441 15 I CB 0.130 38.129 38.000 -0.002 0.000 1.336 15 I HN 0.790 nan 8.210 nan 0.000 0.565 16 S N 6.425 122.109 115.700 -0.027 0.000 2.593 16 S HA 0.231 4.701 4.470 -0.000 0.000 0.269 16 S C -1.707 172.897 174.600 0.007 0.000 1.334 16 S CA -1.141 57.050 58.200 -0.016 0.000 1.015 16 S CB 1.101 64.288 63.200 -0.021 0.000 0.912 16 S HN 0.398 nan 8.310 nan 0.000 0.541 17 P HA -0.174 nan 4.420 nan 0.000 0.216 17 P C 1.587 178.901 177.300 0.023 0.000 1.157 17 P CA 1.537 64.648 63.100 0.019 0.000 0.880 17 P CB -0.011 31.696 31.700 0.012 0.000 0.791 18 R N -1.170 119.338 120.500 0.014 0.000 2.112 18 R HA -0.136 4.204 4.340 -0.000 0.000 0.242 18 R C 2.237 178.555 176.300 0.030 0.000 1.137 18 R CA 2.200 58.309 56.100 0.016 0.000 0.944 18 R CB -1.606 28.697 30.300 0.004 0.000 0.857 18 R HN 0.252 nan 8.270 nan 0.000 0.435 19 T N 1.196 115.766 114.554 0.026 0.000 2.851 19 T HA -0.046 4.304 4.350 -0.000 0.000 0.262 19 T C 1.724 176.481 174.700 0.094 0.000 1.043 19 T CA 0.653 62.777 62.100 0.039 0.000 1.140 19 T CB -0.125 68.743 68.868 -0.000 0.000 0.872 19 T HN 0.032 nan 8.240 nan 0.000 0.446 20 L N 2.007 123.284 121.223 0.090 0.000 2.056 20 L HA -0.004 4.336 4.340 -0.000 0.000 0.207 20 L C 2.098 179.059 176.870 0.151 0.000 1.078 20 L CA 1.499 56.429 54.840 0.150 0.000 0.749 20 L CB -0.788 41.340 42.059 0.114 0.000 0.901 20 L HN 0.108 nan 8.230 nan 0.000 0.433 21 N N 0.107 118.859 118.700 0.087 0.000 2.037 21 N HA -0.227 4.513 4.740 -0.000 0.000 0.196 21 N C 1.808 177.352 175.510 0.057 0.000 1.034 21 N CA 1.868 54.950 53.050 0.054 0.000 0.861 21 N CB -0.496 38.011 38.487 0.033 0.000 1.039 21 N HN 0.513 nan 8.380 nan 0.000 0.427 22 A N 0.869 123.737 122.820 0.080 0.000 1.902 22 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 22 A C 2.152 179.813 177.584 0.127 0.000 1.181 22 A CA 1.207 53.292 52.037 0.080 0.000 0.623 22 A CB -1.139 17.909 19.000 0.079 0.000 0.818 22 A HN 0.654 nan 8.150 nan 0.000 0.443 23 W N 0.746 122.043 121.300 -0.005 0.000 2.358 23 W HA -0.168 4.492 4.660 -0.000 0.000 0.303 23 W C 1.622 178.141 176.519 0.000 0.000 1.208 23 W CA 1.935 59.285 57.345 0.008 0.000 1.274 23 W CB -0.127 29.349 29.460 0.026 0.000 1.138 23 W HN 0.190 nan 8.180 nan 0.000 0.515 24 V N 1.752 121.567 119.914 -0.166 0.000 2.407 24 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 24 V C 2.318 178.250 176.094 -0.270 0.000 1.055 24 V CA 2.304 64.432 62.300 -0.286 0.000 1.049 24 V CB -0.859 30.907 31.823 -0.096 0.000 0.662 24 V HN 0.128 nan 8.190 nan 0.000 0.455 25 K N -0.428 119.877 120.400 -0.158 0.000 2.097 25 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 25 K C 2.049 178.537 176.600 -0.187 0.000 1.049 25 K CA 1.227 57.434 56.287 -0.133 0.000 0.933 25 K CB -0.342 32.119 32.500 -0.066 0.000 0.717 25 K HN 0.314 nan 8.250 nan 0.000 0.442 26 V N 0.761 120.539 119.914 -0.226 0.000 2.358 26 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 26 V C 2.190 178.029 176.094 -0.425 0.000 1.047 26 V CA 1.426 63.579 62.300 -0.245 0.000 1.035 26 V CB -0.199 31.543 31.823 -0.134 0.000 0.658 26 V HN 0.086 nan 8.190 nan 0.000 0.452 27 V N -0.229 119.273 119.914 -0.686 0.000 2.295 27 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 27 V C 2.597 178.415 176.094 -0.460 0.000 1.049 27 V CA 1.908 63.758 62.300 -0.749 0.000 1.024 27 V CB -0.666 30.635 31.823 -0.869 0.000 0.648 27 V HN 0.560 nan 8.190 nan 0.000 0.447 28 E N -0.119 119.891 120.200 -0.316 0.000 2.097 28 E HA -0.289 4.061 4.350 -0.000 0.000 0.196 28 E C 2.197 178.703 176.600 -0.156 0.000 1.000 28 E CA 1.797 58.087 56.400 -0.184 0.000 0.804 28 E CB -0.123 29.493 29.700 -0.139 0.000 0.740 28 E HN 0.746 nan 8.360 nan 0.000 0.454 29 E N -0.028 120.068 120.200 -0.173 0.000 2.190 29 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 29 E C 1.242 177.756 176.600 -0.143 0.000 0.978 29 E CA 0.533 56.857 56.400 -0.126 0.000 0.839 29 E CB 0.345 29.985 29.700 -0.100 0.000 0.787 29 E HN 0.029 nan 8.360 nan 0.000 0.473 30 K N -0.679 119.585 120.400 -0.227 0.000 2.491 30 K HA 0.298 4.618 4.320 -0.000 0.000 0.211 30 K C -0.082 176.269 176.600 -0.415 0.000 1.210 30 K CA 0.094 56.242 56.287 -0.231 0.000 1.003 30 K CB 1.442 33.842 32.500 -0.167 0.000 1.009 30 K HN -0.058 nan 8.250 nan 0.000 0.577 31 A N 1.150 123.553 122.820 -0.695 0.000 2.520 31 A HA 0.249 4.569 4.320 -0.000 0.000 0.245 31 A C -0.486 176.261 177.584 -1.394 0.000 1.072 31 A CA 0.440 51.640 52.037 -1.396 0.000 0.761 31 A CB -0.283 17.436 19.000 -2.134 0.000 1.004 31 A HN 0.228 nan 8.150 nan 0.000 0.499 32 F N 2.220 121.278 119.950 -1.487 0.000 2.739 32 F HA 0.188 4.715 4.527 -0.000 0.000 0.345 32 F C 1.272 176.806 175.800 -0.442 0.000 1.373 32 F CA -0.010 57.488 58.000 -0.836 0.000 1.160 32 F CB 0.309 38.890 39.000 -0.699 0.000 1.137 32 F HN 0.607 nan 8.300 nan 0.000 0.524 33 S N -0.402 115.195 115.700 -0.172 0.000 2.580 33 S HA 0.143 4.613 4.470 -0.000 0.000 0.266 33 S C -1.637 172.993 174.600 0.051 0.000 1.354 33 S CA -0.900 57.324 58.200 0.040 0.000 1.008 33 S CB 0.864 64.078 63.200 0.024 0.000 0.898 33 S HN 0.085 nan 8.310 nan 0.000 0.555 34 P HA -0.094 nan 4.420 nan 0.000 0.217 34 P C 0.877 178.213 177.300 0.061 0.000 1.148 34 P CA 1.241 64.383 63.100 0.070 0.000 0.828 34 P CB -0.083 31.655 31.700 0.064 0.000 0.783 35 E N -1.047 119.178 120.200 0.042 0.000 2.401 35 E HA -0.088 4.262 4.350 -0.000 0.000 0.199 35 E C 1.845 178.472 176.600 0.046 0.000 1.023 35 E CA 0.330 56.752 56.400 0.036 0.000 0.859 35 E CB -1.062 28.646 29.700 0.014 0.000 0.780 35 E HN 0.056 nan 8.360 nan 0.000 0.523 36 V N 0.161 120.103 119.914 0.047 0.000 2.667 36 V HA -0.154 3.966 4.120 -0.000 0.000 0.252 36 V C 1.649 177.871 176.094 0.213 0.000 1.065 36 V CA 1.087 63.444 62.300 0.095 0.000 1.083 36 V CB -0.103 31.743 31.823 0.038 0.000 0.692 36 V HN 0.280 nan 8.190 nan 0.000 0.468 37 I N 0.708 121.381 120.570 0.171 0.000 2.193 37 I HA -0.074 4.096 4.170 -0.000 0.000 0.240 37 I C -0.188 176.057 176.117 0.213 0.000 1.084 37 I CA 1.266 62.689 61.300 0.205 0.000 1.365 37 I CB -1.582 36.499 38.000 0.135 0.000 1.064 37 I HN 0.343 nan 8.210 nan 0.000 0.410 38 P HA -0.163 nan 4.420 nan 0.000 0.218 38 P C 1.744 179.108 177.300 0.107 0.000 1.148 38 P CA 1.514 64.675 63.100 0.103 0.000 0.822 38 P CB -0.105 31.637 31.700 0.070 0.000 0.784 39 M N -2.204 117.489 119.600 0.155 0.000 2.156 39 M HA -0.048 4.432 4.480 -0.000 0.000 0.264 39 M C 2.094 178.529 176.300 0.224 0.000 1.067 39 M CA 1.342 56.747 55.300 0.175 0.000 1.131 39 M CB -1.799 30.920 32.600 0.199 0.000 1.368 39 M HN -0.059 nan 8.290 nan 0.000 0.416 40 F N 0.992 121.053 119.950 0.185 0.000 2.134 40 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 40 F C 2.750 178.493 175.800 -0.095 0.000 1.097 40 F CA 1.852 59.857 58.000 0.008 0.000 1.264 40 F CB -0.564 38.455 39.000 0.031 0.000 1.001 40 F HN 0.145 nan 8.300 nan 0.000 0.479 41 S N 0.093 115.727 115.700 -0.111 0.000 2.359 41 S HA -0.242 4.228 4.470 -0.000 0.000 0.223 41 S C 2.301 176.735 174.600 -0.277 0.000 1.039 41 S CA 1.617 59.687 58.200 -0.216 0.000 1.042 41 S CB -0.953 62.244 63.200 -0.006 0.000 0.915 41 S HN 0.579 nan 8.310 nan 0.000 0.439 42 A N 1.086 123.814 122.820 -0.153 0.000 1.873 42 A HA 0.115 4.435 4.320 -0.000 0.000 0.215 42 A C 2.198 179.674 177.584 -0.180 0.000 1.186 42 A CA 1.350 53.312 52.037 -0.125 0.000 0.616 42 A CB -0.821 18.148 19.000 -0.051 0.000 0.823 42 A HN 0.562 nan 8.150 nan 0.000 0.442 43 L N 0.713 121.821 121.223 -0.192 0.000 2.275 43 L HA -0.117 4.223 4.340 -0.000 0.000 0.215 43 L C 2.440 179.108 176.870 -0.336 0.000 1.119 43 L CA 1.328 56.055 54.840 -0.189 0.000 0.790 43 L CB -0.260 41.761 42.059 -0.063 0.000 0.919 43 L HN 0.577 nan 8.230 nan 0.000 0.443 44 S N -2.162 113.202 115.700 -0.560 0.000 2.575 44 S HA 0.067 4.537 4.470 -0.000 0.000 0.215 44 S C 0.629 175.003 174.600 -0.378 0.000 0.966 44 S CA -0.408 57.435 58.200 -0.596 0.000 0.911 44 S CB -0.232 62.314 63.200 -1.090 0.000 0.780 44 S HN 0.188 nan 8.310 nan 0.000 0.514 45 E N 1.610 121.642 120.200 -0.280 0.000 2.415 45 E HA 0.287 4.637 4.350 -0.000 0.000 0.263 45 E C 1.243 177.757 176.600 -0.143 0.000 0.995 45 E CA 0.990 57.280 56.400 -0.184 0.000 0.915 45 E CB 0.480 30.100 29.700 -0.134 0.000 0.951 45 E HN 0.537 nan 8.360 nan 0.000 0.449 46 G N 2.263 110.995 108.800 -0.114 0.000 2.179 46 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 46 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 46 G C 0.529 175.386 174.900 -0.072 0.000 0.977 46 G CA 0.228 45.280 45.100 -0.080 0.000 0.641 46 G HN 0.809 nan 8.290 nan 0.000 0.533 47 A N 0.736 123.492 122.820 -0.106 0.000 2.462 47 A HA 0.637 4.957 4.320 -0.000 0.000 0.243 47 A C 1.099 178.667 177.584 -0.027 0.000 1.076 47 A CA 1.224 53.214 52.037 -0.078 0.000 0.773 47 A CB 0.137 19.049 19.000 -0.147 0.000 1.010 47 A HN 1.775 nan 8.150 nan 0.000 0.493 48 T N 0.465 115.038 114.554 0.033 0.000 2.849 48 T HA 0.402 4.751 4.350 -0.000 0.000 0.284 48 T C -1.902 172.834 174.700 0.060 0.000 1.004 48 T CA -1.325 60.805 62.100 0.049 0.000 1.021 48 T CB 0.620 69.527 68.868 0.066 0.000 1.013 48 T HN 0.326 nan 8.240 nan 0.000 0.527 49 P HA -0.184 nan 4.420 nan 0.000 0.216 49 P C 1.759 179.153 177.300 0.156 0.000 1.154 49 P CA 1.280 64.499 63.100 0.199 0.000 0.865 49 P CB 0.016 31.761 31.700 0.074 0.000 0.789 50 Q N -0.285 119.549 119.800 0.057 0.000 2.061 50 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 50 Q C 1.569 177.604 176.000 0.058 0.000 0.984 50 Q CA 1.875 57.694 55.803 0.027 0.000 0.846 50 Q CB -0.479 28.208 28.738 -0.086 0.000 0.902 50 Q HN 0.206 nan 8.270 nan 0.000 0.421 51 D N 0.329 120.770 120.400 0.069 0.000 2.144 51 D HA -0.146 4.494 4.640 -0.000 0.000 0.199 51 D C 2.038 178.337 176.300 -0.001 0.000 0.984 51 D CA 0.922 54.956 54.000 0.056 0.000 0.834 51 D CB -0.136 40.694 40.800 0.050 0.000 0.955 51 D HN 0.338 nan 8.370 nan 0.000 0.465 52 L N 0.688 121.908 121.223 -0.006 0.000 2.046 52 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 52 L C 1.991 178.850 176.870 -0.017 0.000 1.077 52 L CA 1.108 55.900 54.840 -0.080 0.000 0.747 52 L CB -0.454 41.481 42.059 -0.206 0.000 0.896 52 L HN 0.010 nan 8.230 nan 0.000 0.432 53 N N -1.203 117.555 118.700 0.096 0.000 2.188 53 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 53 N C 1.646 177.213 175.510 0.095 0.000 1.018 53 N CA 1.503 54.628 53.050 0.125 0.000 0.858 53 N CB -0.023 38.558 38.487 0.158 0.000 0.989 53 N HN 0.235 nan 8.380 nan 0.000 0.426 54 T N 1.118 115.718 114.554 0.077 0.000 2.746 54 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 54 T C 1.909 176.678 174.700 0.114 0.000 1.039 54 T CA 1.096 63.248 62.100 0.088 0.000 1.142 54 T CB -0.159 68.754 68.868 0.075 0.000 0.866 54 T HN 0.226 nan 8.240 nan 0.000 0.444 55 M N 0.470 120.097 119.600 0.045 0.000 2.080 55 M HA -0.034 4.446 4.480 -0.000 0.000 0.260 55 M C 2.239 178.716 176.300 0.295 0.000 1.068 55 M CA 1.641 56.957 55.300 0.026 0.000 1.109 55 M CB -0.648 31.713 32.600 -0.397 0.000 1.342 55 M HN 0.195 nan 8.290 nan 0.000 0.405 56 L N -0.211 121.115 121.223 0.171 0.000 2.093 56 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 56 L C 1.787 178.791 176.870 0.223 0.000 1.085 56 L CA 0.782 55.747 54.840 0.208 0.000 0.755 56 L CB -0.687 41.430 42.059 0.097 0.000 0.904 56 L HN 0.377 nan 8.230 nan 0.000 0.435 57 N N -0.541 118.268 118.700 0.181 0.000 2.461 57 N HA -0.052 4.688 4.740 -0.000 0.000 0.188 57 N C 1.556 177.162 175.510 0.161 0.000 1.134 57 N CA 1.207 54.349 53.050 0.154 0.000 0.878 57 N CB 0.165 38.723 38.487 0.118 0.000 0.972 57 N HN 0.426 nan 8.380 nan 0.000 0.456 58 T N -2.686 111.997 114.554 0.215 0.000 3.100 58 T HA 0.127 4.477 4.350 -0.000 0.000 0.253 58 T C 0.856 175.644 174.700 0.145 0.000 1.118 58 T CA -0.119 62.091 62.100 0.183 0.000 1.058 58 T CB -0.043 68.963 68.868 0.229 0.000 0.953 58 T HN -0.250 nan 8.240 nan 0.000 0.515 59 V N 2.406 122.434 119.914 0.191 0.000 2.446 59 V HA 0.540 4.660 4.120 -0.000 0.000 0.276 59 V C 1.095 177.268 176.094 0.131 0.000 1.030 59 V CA -0.456 61.929 62.300 0.143 0.000 1.033 59 V CB 0.321 32.303 31.823 0.265 0.000 0.993 59 V HN 0.577 nan 8.190 nan 0.000 0.477 60 G N 3.209 112.057 108.800 0.080 0.000 2.371 60 G HA2 0.629 4.589 3.960 -0.000 0.000 0.326 60 G HA3 0.629 4.589 3.960 -0.000 0.000 0.326 60 G C 0.361 175.304 174.900 0.072 0.000 1.127 60 G CA 0.327 45.465 45.100 0.064 0.000 0.885 60 G HN 1.367 nan 8.290 nan 0.000 0.477 61 G N 1.307 110.121 108.800 0.023 0.000 2.562 61 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.250 61 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.250 61 G C 0.400 175.342 174.900 0.070 0.000 1.269 61 G CA 0.171 45.230 45.100 -0.070 0.000 0.919 61 G HN 1.837 nan 8.290 nan 0.000 0.574 62 H N -0.277 118.877 119.070 0.140 0.000 2.655 62 H HA -0.173 4.383 4.556 -0.000 0.000 0.313 62 H C 1.992 177.440 175.328 0.200 0.000 1.141 62 H CA 1.438 57.635 56.048 0.248 0.000 1.138 62 H CB -1.370 28.622 29.762 0.383 0.000 1.446 62 H HN 0.686 nan 8.280 nan 0.000 0.415 63 Q N -0.106 119.802 119.800 0.180 0.000 2.050 63 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 63 Q C 2.564 178.635 176.000 0.119 0.000 0.980 63 Q CA 1.478 57.359 55.803 0.129 0.000 0.840 63 Q CB 0.048 28.831 28.738 0.075 0.000 0.898 63 Q HN 0.615 nan 8.270 nan 0.000 0.424 64 A N 1.344 124.234 122.820 0.116 0.000 1.883 64 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 64 A C 2.331 179.973 177.584 0.096 0.000 1.186 64 A CA 1.865 53.955 52.037 0.088 0.000 0.624 64 A CB -0.780 18.261 19.000 0.069 0.000 0.822 64 A HN 0.410 nan 8.150 nan 0.000 0.444 65 A N -1.156 121.766 122.820 0.171 0.000 1.898 65 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 65 A C 2.146 179.718 177.584 -0.021 0.000 1.181 65 A CA 1.901 54.000 52.037 0.103 0.000 0.620 65 A CB -0.447 18.701 19.000 0.248 0.000 0.819 65 A HN 0.425 nan 8.150 nan 0.000 0.442 66 M N -0.913 118.723 119.600 0.060 0.000 2.175 66 M HA -0.128 4.352 4.480 -0.000 0.000 0.264 66 M C 2.208 178.518 176.300 0.015 0.000 1.063 66 M CA 1.741 57.057 55.300 0.026 0.000 1.119 66 M CB -1.209 31.459 32.600 0.112 0.000 1.377 66 M HN 0.592 nan 8.290 nan 0.000 0.415 67 Q N 0.638 120.457 119.800 0.033 0.000 2.084 67 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 67 Q C 1.916 177.918 176.000 0.003 0.000 0.978 67 Q CA 1.747 57.564 55.803 0.023 0.000 0.844 67 Q CB -0.244 28.511 28.738 0.028 0.000 0.898 67 Q HN 0.533 nan 8.270 nan 0.000 0.426 68 M N -0.749 118.846 119.600 -0.008 0.000 2.175 68 M HA -0.115 4.365 4.480 -0.000 0.000 0.264 68 M C 1.865 178.139 176.300 -0.043 0.000 1.063 68 M CA 0.965 56.251 55.300 -0.023 0.000 1.119 68 M CB -0.316 32.269 32.600 -0.025 0.000 1.377 68 M HN 0.283 nan 8.290 nan 0.000 0.415 69 L N 1.081 122.260 121.223 -0.074 0.000 2.046 69 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 69 L C 2.431 179.286 176.870 -0.025 0.000 1.077 69 L CA 1.934 56.719 54.840 -0.091 0.000 0.747 69 L CB -0.770 41.185 42.059 -0.174 0.000 0.896 69 L HN 0.257 nan 8.230 nan 0.000 0.432 70 K N -0.306 120.093 120.400 -0.002 0.000 2.032 70 K HA -0.254 4.066 4.320 -0.000 0.000 0.209 70 K C 1.871 178.482 176.600 0.018 0.000 1.048 70 K CA 2.107 58.413 56.287 0.031 0.000 0.927 70 K CB -0.293 32.229 32.500 0.036 0.000 0.712 70 K HN 0.512 nan 8.250 nan 0.000 0.441 71 E N -0.096 120.104 120.200 -0.000 0.000 2.085 71 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 71 E C 2.035 178.618 176.600 -0.028 0.000 0.994 71 E CA 1.951 58.343 56.400 -0.013 0.000 0.801 71 E CB -0.115 29.576 29.700 -0.015 0.000 0.743 71 E HN 0.396 nan 8.360 nan 0.000 0.453 72 T N 1.121 115.659 114.554 -0.026 0.000 2.708 72 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 72 T C 1.946 176.617 174.700 -0.049 0.000 1.037 72 T CA 0.947 63.024 62.100 -0.038 0.000 1.146 72 T CB -0.186 68.668 68.868 -0.025 0.000 0.865 72 T HN 0.104 nan 8.240 nan 0.000 0.435 73 I N 1.539 122.122 120.570 0.022 0.000 2.226 73 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 73 I C 2.343 178.426 176.117 -0.055 0.000 1.100 73 I CA 0.952 62.309 61.300 0.096 0.000 1.374 73 I CB -0.344 37.815 38.000 0.266 0.000 1.057 73 I HN 0.181 nan 8.210 nan 0.000 0.413 74 N N 0.590 119.265 118.700 -0.041 0.000 2.166 74 N HA -0.226 4.514 4.740 -0.000 0.000 0.186 74 N C 1.779 177.206 175.510 -0.139 0.000 1.019 74 N CA 1.242 54.248 53.050 -0.074 0.000 0.856 74 N CB -0.340 38.127 38.487 -0.033 0.000 0.993 74 N HN 0.396 nan 8.380 nan 0.000 0.426 75 E N 1.272 121.387 120.200 -0.142 0.000 2.077 75 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 75 E C 1.482 177.921 176.600 -0.269 0.000 0.989 75 E CA 1.088 57.393 56.400 -0.158 0.000 0.800 75 E CB 0.043 29.673 29.700 -0.116 0.000 0.746 75 E HN 0.178 nan 8.360 nan 0.000 0.452 76 E N 0.167 120.101 120.200 -0.445 0.000 2.110 76 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 76 E C 2.004 177.998 176.600 -1.011 0.000 0.988 76 E CA 1.076 56.978 56.400 -0.830 0.000 0.804 76 E CB -0.410 28.440 29.700 -1.416 0.000 0.745 76 E HN 0.410 nan 8.360 nan 0.000 0.458 77 A N 1.439 123.731 122.820 -0.880 0.000 1.902 77 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 77 A C 2.402 179.896 177.584 -0.150 0.000 1.181 77 A CA 1.991 53.724 52.037 -0.506 0.000 0.623 77 A CB -0.487 18.392 19.000 -0.202 0.000 0.818 77 A HN 0.265 nan 8.150 nan 0.000 0.443 78 A N -0.653 122.080 122.820 -0.145 0.000 1.929 78 A HA -0.075 4.244 4.320 -0.000 0.000 0.216 78 A C 1.932 179.497 177.584 -0.030 0.000 1.176 78 A CA 1.457 53.461 52.037 -0.055 0.000 0.628 78 A CB -0.331 18.634 19.000 -0.060 0.000 0.816 78 A HN 0.444 nan 8.150 nan 0.000 0.444 79 E N -0.874 119.283 120.200 -0.072 0.000 2.150 79 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 79 E C 1.803 178.436 176.600 0.054 0.000 0.985 79 E CA 0.577 56.956 56.400 -0.036 0.000 0.814 79 E CB -0.400 29.257 29.700 -0.072 0.000 0.752 79 E HN 0.872 nan 8.360 nan 0.000 0.466 80 W N 2.451 123.712 121.300 -0.065 0.000 2.318 80 W HA -0.232 4.428 4.660 -0.000 0.000 0.313 80 W C 1.030 177.651 176.519 0.170 0.000 1.221 80 W CA 1.779 59.197 57.345 0.123 0.000 1.266 80 W CB -0.104 29.437 29.460 0.135 0.000 1.150 80 W HN 0.036 nan 8.180 nan 0.000 0.496 81 D N -0.359 120.184 120.400 0.238 0.000 2.144 81 D HA -0.189 4.450 4.640 -0.000 0.000 0.199 81 D C 2.201 178.510 176.300 0.016 0.000 0.984 81 D CA 1.503 55.584 54.000 0.134 0.000 0.834 81 D CB -0.528 40.336 40.800 0.108 0.000 0.955 81 D HN 0.214 nan 8.370 nan 0.000 0.465 82 R N 0.106 120.600 120.500 -0.011 0.000 2.115 82 R HA 0.040 4.380 4.340 -0.000 0.000 0.230 82 R C 1.972 178.199 176.300 -0.122 0.000 1.111 82 R CA 0.607 56.674 56.100 -0.055 0.000 0.976 82 R CB -0.017 30.253 30.300 -0.050 0.000 0.870 82 R HN 0.185 nan 8.270 nan 0.000 0.445 83 L N -0.612 120.504 121.223 -0.179 0.000 2.567 83 L HA 0.065 4.405 4.340 -0.000 0.000 0.225 83 L C 0.030 176.493 176.870 -0.678 0.000 1.119 83 L CA 0.318 54.935 54.840 -0.371 0.000 0.871 83 L CB 0.189 42.010 42.059 -0.397 0.000 1.036 83 L HN 0.211 nan 8.230 nan 0.000 0.459 84 H N -1.057 117.778 119.070 -0.390 0.000 2.336 84 H HA 0.272 4.828 4.556 -0.000 0.000 0.230 84 H C -2.390 172.813 175.328 -0.208 0.000 1.426 84 H CA -1.804 54.021 56.048 -0.372 0.000 1.359 84 H CB 0.162 29.555 29.762 -0.615 0.000 1.555 84 H HN -0.054 nan 8.280 nan 0.000 0.512 85 P HA 0.035 nan 4.420 nan 0.000 0.269 85 P C -0.347 176.891 177.300 -0.104 0.000 1.209 85 P CA -0.251 62.795 63.100 -0.090 0.000 0.776 85 P CB 1.141 32.777 31.700 -0.107 0.000 0.876 86 V N -0.388 119.471 119.914 -0.092 0.000 3.141 86 V HA 0.521 4.640 4.120 -0.000 0.000 0.312 86 V C -0.256 175.758 176.094 -0.132 0.000 1.157 86 V CA -0.962 61.260 62.300 -0.130 0.000 1.041 86 V CB 1.514 33.322 31.823 -0.025 0.000 1.071 86 V HN 0.441 nan 8.190 nan 0.000 0.441 87 H N 1.088 120.171 119.070 0.022 0.000 2.679 87 H HA 0.447 5.003 4.556 -0.000 0.000 0.369 87 H C 1.398 176.741 175.328 0.025 0.000 1.178 87 H CA 0.421 56.482 56.048 0.021 0.000 1.419 87 H CB 1.624 31.399 29.762 0.021 0.000 1.458 87 H HN 0.995 nan 8.280 nan 0.000 0.605 88 A N 3.016 125.933 122.820 0.160 0.000 2.070 88 A HA -0.067 4.253 4.320 -0.000 0.000 0.220 88 A C 1.967 179.605 177.584 0.090 0.000 1.159 88 A CA 1.059 53.153 52.037 0.094 0.000 0.656 88 A CB -1.027 18.012 19.000 0.065 0.000 0.800 88 A HN 0.853 nan 8.150 nan 0.000 0.453 89 G N 0.668 109.535 108.800 0.112 0.000 1.880 89 G HA2 0.062 4.022 3.960 -0.000 0.000 1.006 89 G HA3 0.062 4.022 3.960 -0.000 0.000 1.006 89 G C -1.062 173.887 174.900 0.081 0.000 1.140 89 G CA 0.524 45.677 45.100 0.088 0.000 1.368 89 G HN 0.497 nan 8.290 nan 0.000 0.722 90 P HA 0.286 nan 4.420 nan 0.000 0.275 90 P C 0.774 178.108 177.300 0.056 0.000 1.266 90 P CA -0.416 62.739 63.100 0.091 0.000 0.793 90 P CB 0.794 32.547 31.700 0.088 0.000 1.074 91 I N -1.418 119.181 120.570 0.048 0.000 2.400 91 I HA -0.002 4.167 4.170 -0.000 0.000 0.248 91 I C 1.105 177.230 176.117 0.014 0.000 1.109 91 I CA 0.929 62.233 61.300 0.006 0.000 1.425 91 I CB -0.405 37.580 38.000 -0.025 0.000 1.094 91 I HN 0.210 nan 8.210 nan 0.000 0.425 92 E N 3.291 123.509 120.200 0.029 0.000 2.259 92 E HA 0.239 4.589 4.350 -0.000 0.000 0.281 92 E C -2.201 174.415 176.600 0.028 0.000 1.027 92 E CA -2.020 54.396 56.400 0.026 0.000 0.838 92 E CB 0.458 30.177 29.700 0.033 0.000 1.066 92 E HN 0.045 nan 8.360 nan 0.000 0.401 93 P HA 0.040 nan 4.420 nan 0.000 0.271 93 P C 0.519 177.831 177.300 0.019 0.000 1.216 93 P CA 0.161 63.273 63.100 0.019 0.000 0.771 93 P CB 0.504 32.212 31.700 0.012 0.000 0.864 94 G N 1.625 110.436 108.800 0.018 0.000 2.221 94 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.265 94 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.265 94 G C 0.737 175.650 174.900 0.022 0.000 1.041 94 G CA -0.011 45.097 45.100 0.014 0.000 0.807 94 G HN 0.536 nan 8.290 nan 0.000 0.502 95 Q N -1.143 118.678 119.800 0.036 0.000 1.376 95 Q HA 0.312 4.652 4.340 -0.000 0.000 0.623 95 Q C 1.323 177.358 176.000 0.059 0.000 0.932 95 Q CA 1.421 57.256 55.803 0.054 0.000 0.900 95 Q CB 0.076 28.855 28.738 0.068 0.000 0.934 95 Q HN 1.113 nan 8.270 nan 0.000 0.343 96 M N 0.288 119.932 119.600 0.073 0.000 2.672 96 M HA 0.119 4.599 4.480 -0.000 0.000 0.131 96 M C -1.522 174.868 176.300 0.149 0.000 0.885 96 M CA -0.106 55.238 55.300 0.073 0.000 0.675 96 M CB 0.648 33.286 32.600 0.064 0.000 2.920 96 M HN 0.281 nan 8.290 nan 0.000 0.324 97 R N 2.279 122.886 120.500 0.179 0.000 2.698 97 R HA 0.226 4.566 4.340 -0.000 0.000 0.266 97 R C -0.650 175.848 176.300 0.331 0.000 1.026 97 R CA -0.230 56.002 56.100 0.220 0.000 1.102 97 R CB 0.339 30.763 30.300 0.206 0.000 0.978 97 R HN 0.517 nan 8.270 nan 0.000 0.436 98 E N 2.877 123.173 120.200 0.159 0.000 2.415 98 E HA 0.090 4.440 4.350 -0.000 0.000 0.262 98 E C -1.910 174.626 176.600 -0.107 0.000 1.038 98 E CA -1.690 54.716 56.400 0.010 0.000 0.921 98 E CB 0.332 30.033 29.700 0.002 0.000 0.950 98 E HN 0.531 nan 8.360 nan 0.000 0.438 99 P HA 0.165 nan 4.420 nan 0.000 0.279 99 P C -0.131 176.999 177.300 -0.285 0.000 1.239 99 P CA -0.277 62.315 63.100 -0.847 0.000 0.789 99 P CB 0.925 31.632 31.700 -1.655 0.000 0.933 100 R N 1.286 121.696 120.500 -0.151 0.000 2.608 100 R HA 0.349 4.689 4.340 -0.000 0.000 0.255 100 R C 1.964 178.235 176.300 -0.047 0.000 1.086 100 R CA -0.433 55.673 56.100 0.011 0.000 1.125 100 R CB -0.389 29.939 30.300 0.046 0.000 1.193 100 R HN 0.590 nan 8.270 nan 0.000 0.553 101 G N 0.171 109.031 108.800 0.100 0.000 2.440 101 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 101 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 101 G C 1.279 176.193 174.900 0.025 0.000 1.154 101 G CA 1.281 46.444 45.100 0.105 0.000 0.767 101 G HN 0.611 nan 8.290 nan 0.000 0.552 102 S N 0.474 116.172 115.700 -0.004 0.000 2.474 102 S HA -0.056 4.414 4.470 -0.000 0.000 0.235 102 S C 1.647 176.210 174.600 -0.062 0.000 0.997 102 S CA 1.452 59.635 58.200 -0.029 0.000 0.949 102 S CB -0.095 63.103 63.200 -0.004 0.000 0.766 102 S HN 0.339 nan 8.310 nan 0.000 0.517 103 D N 1.872 122.227 120.400 -0.074 0.000 2.123 103 D HA 0.098 4.738 4.640 -0.000 0.000 0.200 103 D C 1.912 178.110 176.300 -0.170 0.000 0.976 103 D CA 0.930 54.903 54.000 -0.045 0.000 0.831 103 D CB -0.264 40.517 40.800 -0.031 0.000 0.974 103 D HN 0.443 nan 8.370 nan 0.000 0.469 104 I N 1.430 121.781 120.570 -0.364 0.000 2.226 104 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 104 I C 2.270 177.963 176.117 -0.706 0.000 1.100 104 I CA 0.916 61.871 61.300 -0.574 0.000 1.374 104 I CB -0.145 37.316 38.000 -0.898 0.000 1.057 104 I HN -0.105 nan 8.210 nan 0.000 0.413 105 A N 0.298 122.728 122.820 -0.650 0.000 2.235 105 A HA 0.249 4.569 4.320 -0.000 0.000 0.208 105 A C 1.891 179.141 177.584 -0.558 0.000 1.172 105 A CA 0.799 52.194 52.037 -1.071 0.000 0.786 105 A CB -0.799 17.933 19.000 -0.447 0.000 0.804 105 A HN 0.597 nan 8.150 nan 0.000 0.479 106 G N -1.106 107.527 108.800 -0.278 0.000 2.148 106 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.254 106 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.254 106 G C 1.095 175.974 174.900 -0.035 0.000 0.981 106 G CA 1.518 46.568 45.100 -0.085 0.000 0.670 106 G HN 1.327 nan 8.290 nan 0.000 0.528 107 T N -3.026 111.500 114.554 -0.047 0.000 2.978 107 T HA 0.123 4.473 4.350 -0.000 0.000 0.262 107 T C 2.153 176.855 174.700 0.003 0.000 1.063 107 T CA 2.251 64.345 62.100 -0.010 0.000 1.140 107 T CB -0.185 68.679 68.868 -0.007 0.000 0.886 107 T HN 1.061 nan 8.240 nan 0.000 0.470 108 T N -0.159 114.401 114.554 0.009 0.000 3.040 108 T HA 0.363 4.713 4.350 -0.000 0.000 0.266 108 T C 0.602 175.334 174.700 0.053 0.000 1.005 108 T CA -0.053 62.065 62.100 0.030 0.000 0.906 108 T CB -0.019 68.870 68.868 0.035 0.000 1.082 108 T HN 0.505 nan 8.240 nan 0.000 0.531 109 S N 1.906 117.645 115.700 0.064 0.000 2.549 109 S HA 0.630 5.100 4.470 -0.000 0.000 0.297 109 S C 0.229 174.832 174.600 0.005 0.000 1.115 109 S CA -0.621 57.634 58.200 0.091 0.000 1.059 109 S CB 1.326 64.676 63.200 0.250 0.000 1.046 109 S HN 0.492 nan 8.310 nan 0.000 0.506 110 T N 0.195 114.716 114.554 -0.055 0.000 2.828 110 T HA 0.300 4.650 4.350 -0.000 0.000 0.290 110 T C 1.092 175.721 174.700 -0.119 0.000 1.019 110 T CA -0.742 61.305 62.100 -0.087 0.000 1.031 110 T CB 0.427 69.232 68.868 -0.105 0.000 1.001 110 T HN 0.483 nan 8.240 nan 0.000 0.531 111 L N 1.389 122.535 121.223 -0.128 0.000 2.042 111 L HA -0.104 4.235 4.340 -0.000 0.000 0.210 111 L C 2.873 179.650 176.870 -0.155 0.000 1.076 111 L CA 1.829 56.572 54.840 -0.162 0.000 0.749 111 L CB -1.160 40.767 42.059 -0.220 0.000 0.893 111 L HN 0.849 nan 8.230 nan 0.000 0.432 112 Q N -0.755 118.954 119.800 -0.152 0.000 2.112 112 Q HA -0.266 4.074 4.340 -0.000 0.000 0.206 112 Q C 2.095 177.933 176.000 -0.269 0.000 0.987 112 Q CA 2.156 57.861 55.803 -0.163 0.000 0.858 112 Q CB -0.336 28.319 28.738 -0.139 0.000 0.905 112 Q HN 0.638 nan 8.270 nan 0.000 0.420 113 E N 0.758 120.727 120.200 -0.383 0.000 2.072 113 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 113 E C 2.157 178.244 176.600 -0.855 0.000 0.985 113 E CA 0.901 56.828 56.400 -0.787 0.000 0.801 113 E CB 0.012 29.184 29.700 -0.880 0.000 0.750 113 E HN 0.371 nan 8.360 nan 0.000 0.452 114 Q N 0.492 120.088 119.800 -0.340 0.000 2.045 114 Q HA -0.202 4.138 4.340 -0.000 0.000 0.206 114 Q C 2.297 178.296 176.000 -0.001 0.000 0.991 114 Q CA 1.487 57.298 55.803 0.014 0.000 0.851 114 Q CB -0.240 28.518 28.738 0.034 0.000 0.911 114 Q HN 0.325 nan 8.270 nan 0.000 0.418 115 I N 0.342 120.870 120.570 -0.069 0.000 2.226 115 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 115 I C 2.365 178.455 176.117 -0.046 0.000 1.100 115 I CA 1.185 62.467 61.300 -0.030 0.000 1.374 115 I CB -0.680 37.304 38.000 -0.026 0.000 1.057 115 I HN 0.308 nan 8.210 nan 0.000 0.413 116 G N 0.357 109.057 108.800 -0.165 0.000 2.440 116 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 116 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 116 G C 1.342 176.215 174.900 -0.045 0.000 1.154 116 G CA 0.385 45.386 45.100 -0.164 0.000 0.767 116 G HN 0.304 nan 8.290 nan 0.000 0.552 117 W N 0.524 121.820 121.300 -0.007 0.000 2.379 117 W HA 0.134 4.794 4.660 -0.000 0.000 0.307 117 W C 2.748 179.276 176.519 0.015 0.000 1.200 117 W CA 0.592 57.922 57.345 -0.025 0.000 1.297 117 W CB -0.911 28.504 29.460 -0.074 0.000 1.140 117 W HN 0.218 nan 8.180 nan 0.000 0.507 118 M N -0.076 119.657 119.600 0.222 0.000 2.358 118 M HA -0.115 4.365 4.480 -0.000 0.000 0.264 118 M C 1.580 177.945 176.300 0.109 0.000 1.064 118 M CA 2.084 57.463 55.300 0.131 0.000 1.093 118 M CB -0.538 32.111 32.600 0.081 0.000 1.401 118 M HN -0.077 nan 8.290 nan 0.000 0.440 119 T N -4.361 110.260 114.554 0.111 0.000 3.085 119 T HA 0.114 4.464 4.350 -0.000 0.000 0.264 119 T C 0.225 174.990 174.700 0.108 0.000 1.019 119 T CA -0.465 61.683 62.100 0.081 0.000 0.910 119 T CB -0.426 68.467 68.868 0.042 0.000 1.059 119 T HN 0.292 nan 8.240 nan 0.000 0.542 120 H N 2.273 121.380 119.070 0.062 0.000 2.730 120 H HA 0.452 5.008 4.556 -0.000 0.000 0.376 120 H C -0.015 175.345 175.328 0.055 0.000 1.299 120 H CA 0.348 56.436 56.048 0.067 0.000 1.447 120 H CB 0.535 30.369 29.762 0.120 0.000 1.493 120 H HN 0.220 nan 8.280 nan 0.000 0.619 121 N N 2.997 121.412 118.700 -0.475 0.000 2.518 121 N HA 0.268 5.008 4.740 -0.000 0.000 0.254 121 N C -2.823 172.576 175.510 -0.185 0.000 0.979 121 N CA -1.780 51.131 53.050 -0.231 0.000 0.930 121 N CB 0.822 39.194 38.487 -0.192 0.000 1.152 121 N HN 0.432 nan 8.380 nan 0.000 0.505 122 P HA 0.455 nan 4.420 nan 0.000 0.276 122 P C -2.857 174.580 177.300 0.228 0.000 1.252 122 P CA -1.426 61.742 63.100 0.114 0.000 0.802 122 P CB 0.003 31.767 31.700 0.106 0.000 1.035 123 P HA 0.192 nan 4.420 nan 0.000 0.268 123 P C -0.354 177.034 177.300 0.148 0.000 1.205 123 P CA 0.395 63.594 63.100 0.165 0.000 0.771 123 P CB 0.179 31.934 31.700 0.092 0.000 0.858 124 I N 5.394 126.050 120.570 0.142 0.000 2.347 124 I HA 0.210 4.380 4.170 -0.000 0.000 0.283 124 I C -1.878 174.243 176.117 0.006 0.000 1.058 124 I CA -2.100 59.226 61.300 0.043 0.000 1.202 124 I CB 1.276 39.256 38.000 -0.034 0.000 1.386 124 I HN 0.128 nan 8.210 nan 0.000 0.475 125 P HA 0.028 nan 4.420 nan 0.000 0.231 125 P C 1.130 178.342 177.300 -0.146 0.000 1.811 125 P CA -0.112 62.960 63.100 -0.047 0.000 1.051 125 P CB 0.344 32.024 31.700 -0.032 0.000 1.951 126 V N 0.643 120.470 119.914 -0.145 0.000 2.626 126 V HA -0.042 4.077 4.120 -0.000 0.000 0.252 126 V C 2.243 178.200 176.094 -0.228 0.000 1.067 126 V CA 1.984 64.114 62.300 -0.284 0.000 1.081 126 V CB -1.847 29.838 31.823 -0.230 0.000 0.686 126 V HN 0.292 nan 8.190 nan 0.000 0.468 127 G N 0.049 108.784 108.800 -0.108 0.000 2.404 127 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.215 127 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.215 127 G C 1.505 176.326 174.900 -0.131 0.000 1.174 127 G CA 0.776 45.827 45.100 -0.080 0.000 0.780 127 G HN 0.518 nan 8.290 nan 0.000 0.537 128 E N 0.469 120.585 120.200 -0.139 0.000 2.110 128 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 128 E C 2.593 179.066 176.600 -0.211 0.000 0.988 128 E CA 0.532 56.849 56.400 -0.138 0.000 0.804 128 E CB -0.145 29.500 29.700 -0.090 0.000 0.745 128 E HN 0.526 nan 8.360 nan 0.000 0.458 129 I N 0.322 120.686 120.570 -0.344 0.000 2.202 129 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 129 I C 2.507 178.085 176.117 -0.899 0.000 1.091 129 I CA 0.917 61.861 61.300 -0.593 0.000 1.368 129 I CB -0.346 37.131 38.000 -0.871 0.000 1.058 129 I HN 0.040 nan 8.210 nan 0.000 0.410 130 Y N 2.099 121.835 120.300 -0.939 0.000 2.181 130 Y HA -0.254 4.296 4.550 -0.000 0.000 0.288 130 Y C 2.489 178.186 175.900 -0.338 0.000 1.146 130 Y CA 1.397 59.019 58.100 -0.797 0.000 1.164 130 Y CB -0.531 37.652 38.460 -0.461 0.000 0.982 130 Y HN 0.048 nan 8.280 nan 0.000 0.515 131 K N 0.006 120.311 120.400 -0.160 0.000 2.113 131 K HA -0.275 4.045 4.320 -0.000 0.000 0.208 131 K C 2.450 179.069 176.600 0.032 0.000 1.047 131 K CA 1.781 58.043 56.287 -0.042 0.000 0.928 131 K CB -0.181 32.278 32.500 -0.068 0.000 0.716 131 K HN 0.257 nan 8.250 nan 0.000 0.446 132 R N -0.350 120.133 120.500 -0.030 0.000 2.073 132 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 132 R C 1.897 178.339 176.300 0.237 0.000 1.134 132 R CA 1.794 57.944 56.100 0.084 0.000 0.952 132 R CB -0.201 30.146 30.300 0.079 0.000 0.850 132 R HN 0.253 nan 8.270 nan 0.000 0.433 133 W N 0.739 122.079 121.300 0.067 0.000 2.358 133 W HA -0.068 4.592 4.660 -0.000 0.000 0.303 133 W C 1.987 178.509 176.519 0.004 0.000 1.208 133 W CA 0.365 57.750 57.345 0.066 0.000 1.274 133 W CB -0.878 28.659 29.460 0.128 0.000 1.138 133 W HN 0.142 nan 8.180 nan 0.000 0.515 134 I N -0.113 120.551 120.570 0.157 0.000 2.226 134 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 134 I C 2.252 178.292 176.117 -0.128 0.000 1.100 134 I CA 1.327 62.573 61.300 -0.090 0.000 1.374 134 I CB -0.592 37.217 38.000 -0.319 0.000 1.057 134 I HN -0.175 nan 8.210 nan 0.000 0.413 135 I N 0.399 120.953 120.570 -0.026 0.000 2.286 135 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 135 I C 2.432 178.559 176.117 0.017 0.000 1.115 135 I CA 1.329 62.628 61.300 -0.002 0.000 1.392 135 I CB -0.271 37.783 38.000 0.090 0.000 1.065 135 I HN 0.202 nan 8.210 nan 0.000 0.418 136 L N 0.389 121.652 121.223 0.067 0.000 2.042 136 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 136 L C 2.664 179.539 176.870 0.010 0.000 1.076 136 L CA 1.737 56.611 54.840 0.058 0.000 0.749 136 L CB -1.156 40.962 42.059 0.098 0.000 0.893 136 L HN 0.343 nan 8.230 nan 0.000 0.432 137 G N -0.160 108.631 108.800 -0.014 0.000 2.402 137 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 137 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 137 G C 1.616 176.448 174.900 -0.114 0.000 1.162 137 G CA 0.431 45.493 45.100 -0.063 0.000 0.777 137 G HN 0.228 nan 8.290 nan 0.000 0.539 138 L N 0.258 121.392 121.223 -0.150 0.000 2.083 138 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 138 L C 2.601 179.438 176.870 -0.054 0.000 1.083 138 L CA 1.165 55.909 54.840 -0.160 0.000 0.752 138 L CB -0.492 41.473 42.059 -0.157 0.000 0.899 138 L HN 0.203 nan 8.230 nan 0.000 0.433 139 N N -0.277 118.411 118.700 -0.020 0.000 2.364 139 N HA -0.198 4.542 4.740 -0.000 0.000 0.183 139 N C 1.773 177.291 175.510 0.014 0.000 1.022 139 N CA 0.906 53.964 53.050 0.013 0.000 0.883 139 N CB 0.016 38.519 38.487 0.026 0.000 0.965 139 N HN 0.268 nan 8.380 nan 0.000 0.438 140 K N 0.681 121.079 120.400 -0.004 0.000 2.067 140 K HA 0.088 4.408 4.320 -0.000 0.000 0.203 140 K C 1.595 178.203 176.600 0.014 0.000 1.048 140 K CA 0.709 56.996 56.287 0.001 0.000 0.954 140 K CB 0.087 32.579 32.500 -0.013 0.000 0.737 140 K HN 0.068 nan 8.250 nan 0.000 0.444 141 I N 1.615 122.182 120.570 -0.005 0.000 2.493 141 I HA -0.213 3.957 4.170 -0.000 0.000 0.254 141 I C 2.032 178.258 176.117 0.181 0.000 1.160 141 I CA 0.650 61.976 61.300 0.044 0.000 1.445 141 I CB -0.134 37.816 38.000 -0.083 0.000 1.086 141 I HN 0.069 nan 8.210 nan 0.000 0.433 142 V N -0.844 119.155 119.914 0.141 0.000 2.568 142 V HA -0.254 3.866 4.120 -0.000 0.000 0.253 142 V C 2.361 178.571 176.094 0.193 0.000 1.072 142 V CA 1.473 63.897 62.300 0.207 0.000 1.084 142 V CB -1.048 30.852 31.823 0.128 0.000 0.676 142 V HN 0.377 nan 8.190 nan 0.000 0.469 143 R N -0.045 120.523 120.500 0.113 0.000 2.159 143 R HA -0.001 4.339 4.340 -0.000 0.000 0.237 143 R C 2.233 178.551 176.300 0.031 0.000 1.131 143 R CA 1.936 58.075 56.100 0.064 0.000 0.982 143 R CB -0.482 29.838 30.300 0.034 0.000 0.868 143 R HN 0.512 nan 8.270 nan 0.000 0.453 144 M N -0.891 118.720 119.600 0.018 0.000 2.557 144 M HA -0.036 4.444 4.480 -0.000 0.000 0.259 144 M C -0.059 176.000 176.300 -0.402 0.000 1.086 144 M CA 1.219 56.394 55.300 -0.208 0.000 1.096 144 M CB 0.178 32.584 32.600 -0.323 0.000 1.424 144 M HN -0.007 nan 8.290 nan 0.000 0.488 145 Y N 0.000 120.341 120.300 0.069 0.000 2.660 145 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 145 Y CA 0.000 58.142 58.100 0.070 0.000 1.940 145 Y CB 0.000 38.516 38.460 0.093 0.000 1.050 145 Y HN 0.000 nan 8.280 nan 0.000 0.758