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 1rcp_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADTKEVLEAR EAYFKSLGGS MKAMTGVAKA FDAEAAKVEA AKLEKILATD DATA SEQUENCE VAPLFPAGTS STDLPGQTEA KAAIWANMDD FGAKGKAMHE AGGAVIAAAN DATA SEQUENCE AGDGAAFGAA LQKLGGTCKA CHDDYREED 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.578 177.584 -0.010 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 D N 1.175 121.569 120.400 -0.010 0.000 2.368 2 D HA -0.063 nan 4.640 nan 0.000 0.268 2 D C 1.023 177.314 176.300 -0.016 0.000 1.298 2 D CA 0.740 54.733 54.000 -0.013 0.000 0.938 2 D CB 0.863 41.657 40.800 -0.011 0.000 1.101 2 D HN -0.117 8.249 8.370 -0.008 0.000 0.509 3 T N 6.650 121.191 114.554 -0.021 0.000 2.721 3 T HA -0.388 nan 4.350 nan 0.000 0.268 3 T C 1.578 176.267 174.700 -0.019 0.000 1.038 3 T CA 3.207 65.293 62.100 -0.024 0.000 1.145 3 T CB 0.145 68.994 68.868 -0.033 0.000 0.858 3 T HN 0.384 8.610 8.240 -0.023 0.000 0.459 4 K N 0.322 120.713 120.400 -0.015 0.000 2.103 4 K HA -0.260 nan 4.320 nan 0.000 0.204 4 K C 1.950 178.545 176.600 -0.009 0.000 1.052 4 K CA 3.316 59.597 56.287 -0.009 0.000 0.945 4 K CB -0.223 32.273 32.500 -0.007 0.000 0.722 4 K HN -0.544 7.819 8.250 -0.015 -0.122 0.443 5 E N -0.186 120.008 120.200 -0.011 0.000 2.031 5 E HA -0.242 nan 4.350 nan 0.000 0.193 5 E C 2.292 178.881 176.600 -0.018 0.000 0.994 5 E CA 2.798 59.192 56.400 -0.011 0.000 0.800 5 E CB -0.074 29.619 29.700 -0.011 0.000 0.752 5 E HN -0.644 7.952 8.360 -0.011 -0.243 0.447 6 V N -2.047 117.852 119.914 -0.025 0.000 2.392 6 V HA -0.320 nan 4.120 nan 0.000 0.249 6 V C 2.069 178.129 176.094 -0.057 0.000 1.059 6 V CA 3.868 66.141 62.300 -0.045 0.000 1.051 6 V CB -0.962 30.834 31.823 -0.045 0.000 0.658 6 V HN -0.309 7.868 8.190 -0.021 0.000 0.455 7 L N -0.015 121.187 121.223 -0.035 0.000 2.056 7 L HA -0.360 nan 4.340 nan 0.000 0.207 7 L C 2.203 179.075 176.870 0.004 0.000 1.078 7 L CA 3.689 58.518 54.840 -0.019 0.000 0.749 7 L CB -0.478 41.579 42.059 -0.003 0.000 0.901 7 L HN -0.208 7.997 8.230 -0.026 0.009 0.433 8 E N -0.868 119.334 120.200 0.004 0.000 2.072 8 E HA -0.399 nan 4.350 nan 0.000 0.191 8 E C 2.353 178.965 176.600 0.020 0.000 0.985 8 E CA 3.288 59.698 56.400 0.016 0.000 0.801 8 E CB -0.264 29.442 29.700 0.010 0.000 0.750 8 E HN -0.270 8.010 8.360 -0.004 0.078 0.452 9 A N -0.617 122.202 122.820 -0.000 0.000 1.873 9 A HA -0.204 nan 4.320 nan 0.000 0.215 9 A C 1.793 179.378 177.584 0.002 0.000 1.186 9 A CA 3.316 55.349 52.037 -0.006 0.000 0.616 9 A CB -0.583 18.396 19.000 -0.035 0.000 0.823 9 A HN 0.433 8.499 8.150 -0.012 0.076 0.442 10 R N -2.680 117.804 120.500 -0.026 0.000 2.148 10 R HA -0.255 nan 4.340 nan 0.000 0.223 10 R C 2.036 178.435 176.300 0.165 0.000 1.088 10 R CA 3.163 59.258 56.100 -0.008 0.000 0.985 10 R CB -0.395 29.824 30.300 -0.135 0.000 0.880 10 R HN 0.257 8.498 8.270 -0.049 0.000 0.451 11 E N 0.775 121.061 120.200 0.145 0.000 2.072 11 E HA -0.284 nan 4.350 nan 0.000 0.191 11 E C 2.083 178.777 176.600 0.158 0.000 0.985 11 E CA 3.317 59.828 56.400 0.185 0.000 0.801 11 E CB -0.433 29.335 29.700 0.113 0.000 0.750 11 E HN -0.227 8.169 8.360 0.081 0.013 0.452 12 A N -0.209 122.673 122.820 0.105 0.000 1.898 12 A HA -0.216 nan 4.320 nan 0.000 0.216 12 A C 1.825 179.464 177.584 0.092 0.000 1.181 12 A CA 2.976 55.064 52.037 0.084 0.000 0.620 12 A CB -0.790 18.247 19.000 0.062 0.000 0.819 12 A HN -0.202 7.999 8.150 0.084 0.000 0.442 13 Y N 0.023 120.282 120.300 -0.068 0.000 2.097 13 Y HA -0.467 nan 4.550 nan 0.000 0.282 13 Y C 1.800 177.634 175.900 -0.110 0.000 1.152 13 Y CA 3.507 61.511 58.100 -0.159 0.000 1.136 13 Y CB -0.005 38.255 38.460 -0.335 0.000 0.975 13 Y HN -0.086 8.287 8.280 0.154 0.000 0.498 14 F N -3.239 116.706 119.950 -0.009 0.000 2.234 14 F HA -0.356 nan 4.527 nan 0.000 0.299 14 F C 2.216 177.978 175.800 -0.062 0.000 1.087 14 F CA 3.303 61.253 58.000 -0.084 0.000 1.340 14 F CB -0.561 38.500 39.000 0.102 0.000 1.031 14 F HN -0.180 8.166 8.300 0.077 0.000 0.500 15 K N 0.153 120.640 120.400 0.145 0.000 2.097 15 K HA -0.369 nan 4.320 nan 0.000 0.205 15 K C 2.498 179.115 176.600 0.029 0.000 1.050 15 K CA 3.600 59.936 56.287 0.081 0.000 0.938 15 K CB -0.381 32.162 32.500 0.072 0.000 0.718 15 K HN -0.098 8.249 8.250 0.162 0.000 0.442 16 S N 1.251 116.945 115.700 -0.009 0.000 2.356 16 S HA -0.272 nan 4.470 nan 0.000 0.223 16 S C 1.976 176.537 174.600 -0.065 0.000 1.032 16 S CA 4.031 62.209 58.200 -0.037 0.000 1.005 16 S CB -0.316 62.853 63.200 -0.053 0.000 0.867 16 S HN -0.233 8.074 8.310 -0.005 0.000 0.449 17 L N 0.556 121.703 121.223 -0.126 0.000 2.017 17 L HA -0.355 nan 4.340 nan 0.000 0.208 17 L C 1.841 178.699 176.870 -0.020 0.000 1.073 17 L CA 2.992 57.769 54.840 -0.105 0.000 0.745 17 L CB -0.378 41.601 42.059 -0.132 0.000 0.894 17 L HN -0.231 7.814 8.230 -0.192 0.070 0.432 18 G N -2.049 106.764 108.800 0.022 0.000 2.476 18 G HA2 -0.408 nan 3.960 nan 0.000 0.218 18 G HA3 -0.408 nan 3.960 nan 0.000 0.218 18 G C 1.139 176.052 174.900 0.021 0.000 1.164 18 G CA 2.470 47.592 45.100 0.036 0.000 0.768 18 G HN 0.445 8.648 8.290 0.040 0.110 0.560 19 G N -0.343 108.466 108.800 0.016 0.000 2.432 19 G HA2 -0.293 nan 3.960 nan 0.000 0.219 19 G HA3 -0.293 nan 3.960 nan 0.000 0.219 19 G C 1.064 175.972 174.900 0.014 0.000 1.135 19 G CA 1.517 46.626 45.100 0.015 0.000 0.767 19 G HN 0.251 8.550 8.290 0.014 0.000 0.550 20 S N 2.004 117.707 115.700 0.005 0.000 2.355 20 S HA -0.151 nan 4.470 nan 0.000 0.222 20 S C 1.964 176.577 174.600 0.022 0.000 1.031 20 S CA 3.376 61.583 58.200 0.011 0.000 0.993 20 S CB -0.006 63.188 63.200 -0.009 0.000 0.859 20 S HN -0.443 7.743 8.310 -0.005 0.121 0.453 21 M N 1.602 121.208 119.600 0.009 0.000 2.080 21 M HA -0.357 nan 4.480 nan 0.000 0.260 21 M C 2.259 178.576 176.300 0.028 0.000 1.068 21 M CA 2.328 57.634 55.300 0.010 0.000 1.109 21 M CB -1.089 31.512 32.600 0.002 0.000 1.342 21 M HN 0.232 8.522 8.290 0.001 0.000 0.405 22 K N -0.569 119.848 120.400 0.027 0.000 2.020 22 K HA -0.347 nan 4.320 nan 0.000 0.212 22 K C 2.120 178.746 176.600 0.042 0.000 1.050 22 K CA 2.895 59.201 56.287 0.031 0.000 0.929 22 K CB -0.327 32.188 32.500 0.025 0.000 0.714 22 K HN -0.302 7.962 8.250 0.023 0.000 0.443 23 A N -1.673 121.173 122.820 0.043 0.000 1.908 23 A HA -0.259 nan 4.320 nan 0.000 0.218 23 A C 2.553 180.189 177.584 0.087 0.000 1.181 23 A CA 3.018 55.084 52.037 0.049 0.000 0.627 23 A CB -0.741 18.282 19.000 0.038 0.000 0.818 23 A HN -0.356 7.815 8.150 0.035 0.000 0.445 24 M N -2.726 116.948 119.600 0.122 0.000 2.229 24 M HA -0.416 nan 4.480 nan 0.000 0.264 24 M C 2.335 178.782 176.300 0.245 0.000 1.063 24 M CA 4.031 59.476 55.300 0.242 0.000 1.114 24 M CB -0.081 32.657 32.600 0.230 0.000 1.387 24 M HN 0.314 8.586 8.290 0.090 0.073 0.420 25 T N 1.869 116.502 114.554 0.131 0.000 2.746 25 T HA -0.289 nan 4.350 nan 0.000 0.267 25 T C 1.981 176.750 174.700 0.116 0.000 1.039 25 T CA 5.498 67.663 62.100 0.108 0.000 1.142 25 T CB -0.729 68.174 68.868 0.059 0.000 0.866 25 T HN 0.254 8.532 8.240 0.093 0.018 0.444 26 G N 0.957 109.811 108.800 0.091 0.000 2.402 26 G HA2 -0.282 nan 3.960 nan 0.000 0.216 26 G HA3 -0.282 nan 3.960 nan 0.000 0.216 26 G C 0.849 175.794 174.900 0.075 0.000 1.162 26 G CA 1.946 47.086 45.100 0.066 0.000 0.777 26 G HN -0.507 7.831 8.290 0.081 0.000 0.539 27 V N 2.065 122.033 119.914 0.090 0.000 2.407 27 V HA -0.283 nan 4.120 nan 0.000 0.248 27 V C 1.310 177.499 176.094 0.159 0.000 1.055 27 V CA 2.915 65.234 62.300 0.031 0.000 1.049 27 V CB -1.064 30.709 31.823 -0.083 0.000 0.662 27 V HN -0.420 7.770 8.190 0.107 0.065 0.455 28 A N -2.739 120.296 122.820 0.359 0.000 2.015 28 A HA -0.195 nan 4.320 nan 0.000 0.219 28 A C 2.016 179.743 177.584 0.238 0.000 1.163 28 A CA 2.492 54.790 52.037 0.435 0.000 0.646 28 A CB -0.256 18.979 19.000 0.392 0.000 0.806 28 A HN 0.105 8.288 8.150 0.365 0.186 0.448 29 K N -1.951 118.544 120.400 0.158 0.000 2.167 29 K HA -0.139 nan 4.320 nan 0.000 0.203 29 K C 0.379 177.035 176.600 0.092 0.000 1.052 29 K CA 1.889 58.237 56.287 0.103 0.000 0.956 29 K CB 0.639 33.182 32.500 0.071 0.000 0.735 29 K HN -0.460 7.744 8.250 0.153 0.137 0.451 30 A N -1.636 121.237 122.820 0.089 0.000 3.308 30 A HA 0.292 nan 4.320 nan 0.000 0.275 30 A C -1.497 176.119 177.584 0.054 0.000 0.950 30 A CA -1.019 51.055 52.037 0.061 0.000 0.987 30 A CB 0.025 19.037 19.000 0.020 0.000 1.146 30 A HN -0.703 7.398 8.150 0.091 0.103 0.488 31 F N 1.187 121.112 119.950 -0.042 0.000 2.579 31 F HA -0.317 nan 4.527 nan 0.000 0.397 31 F C -0.802 174.935 175.800 -0.105 0.000 1.027 31 F CA 1.764 59.702 58.000 -0.104 0.000 1.217 31 F CB 0.565 39.511 39.000 -0.091 0.000 0.986 31 F HN -0.155 8.296 8.300 0.252 0.000 0.551 32 D N 6.327 126.224 120.400 -0.838 0.000 2.788 32 D HA 0.104 nan 4.640 nan 0.000 0.247 32 D C -0.944 174.738 176.300 -1.030 0.000 1.236 32 D CA -0.755 52.880 54.000 -0.609 0.000 0.898 32 D CB 2.657 43.255 40.800 -0.337 0.000 1.401 32 D HN -0.161 7.514 8.370 -1.159 0.000 0.549 33 A N 6.954 129.320 122.820 -0.757 0.000 1.908 33 A HA -0.303 nan 4.320 nan 0.000 0.218 33 A C 1.664 179.033 177.584 -0.359 0.000 1.181 33 A CA 3.135 54.845 52.037 -0.545 0.000 0.627 33 A CB -0.249 18.698 19.000 -0.088 0.000 0.818 33 A HN 0.563 8.463 8.150 -0.416 0.000 0.445 34 E N -1.193 118.851 120.200 -0.260 0.000 2.031 34 E HA -0.345 nan 4.350 nan 0.000 0.193 34 E C 2.247 178.730 176.600 -0.195 0.000 0.994 34 E CA 2.471 58.767 56.400 -0.174 0.000 0.800 34 E CB -0.706 28.919 29.700 -0.125 0.000 0.752 34 E HN -0.083 8.129 8.360 -0.246 0.000 0.447 35 A N -1.151 121.520 122.820 -0.249 0.000 1.940 35 A HA -0.272 nan 4.320 nan 0.000 0.219 35 A C 2.128 179.561 177.584 -0.253 0.000 1.176 35 A CA 3.019 54.923 52.037 -0.222 0.000 0.631 35 A CB -0.885 17.974 19.000 -0.236 0.000 0.814 35 A HN 0.343 8.711 8.150 -0.278 -0.386 0.446 36 A N -1.964 120.596 122.820 -0.432 0.000 1.898 36 A HA -0.295 nan 4.320 nan 0.000 0.216 36 A C 2.200 179.690 177.584 -0.156 0.000 1.181 36 A CA 3.159 54.928 52.037 -0.448 0.000 0.620 36 A CB -0.742 17.751 19.000 -0.846 0.000 0.819 36 A HN -0.130 7.589 8.150 -0.574 0.087 0.442 37 K N -1.881 118.439 120.400 -0.133 0.000 2.097 37 K HA -0.315 nan 4.320 nan 0.000 0.206 37 K C 2.329 178.916 176.600 -0.021 0.000 1.049 37 K CA 3.355 59.620 56.287 -0.038 0.000 0.933 37 K CB -0.015 32.463 32.500 -0.037 0.000 0.717 37 K HN -0.082 7.868 8.250 -0.199 0.180 0.442 38 V N -2.753 117.133 119.914 -0.048 0.000 2.358 38 V HA -0.273 nan 4.120 nan 0.000 0.246 38 V C 1.804 177.895 176.094 -0.005 0.000 1.047 38 V CA 4.001 66.284 62.300 -0.028 0.000 1.035 38 V CB -0.908 30.890 31.823 -0.042 0.000 0.658 38 V HN 0.201 8.251 8.190 -0.086 0.089 0.452 39 E N 0.067 120.266 120.200 -0.002 0.000 2.106 39 E HA -0.315 nan 4.350 nan 0.000 0.192 39 E C 2.219 178.860 176.600 0.069 0.000 0.984 39 E CA 2.640 59.063 56.400 0.039 0.000 0.806 39 E CB -0.774 28.968 29.700 0.071 0.000 0.750 39 E HN 0.006 8.346 8.360 -0.034 0.000 0.458 40 A N -0.944 121.929 122.820 0.088 0.000 1.930 40 A HA -0.196 nan 4.320 nan 0.000 0.217 40 A C 1.997 179.616 177.584 0.058 0.000 1.175 40 A CA 2.932 55.030 52.037 0.101 0.000 0.627 40 A CB -0.894 18.184 19.000 0.130 0.000 0.815 40 A HN 0.314 8.424 8.150 0.072 0.083 0.443 41 A N -1.368 121.476 122.820 0.040 0.000 1.902 41 A HA -0.345 nan 4.320 nan 0.000 0.217 41 A C 1.785 179.385 177.584 0.026 0.000 1.181 41 A CA 3.232 55.286 52.037 0.028 0.000 0.623 41 A CB -0.876 18.135 19.000 0.017 0.000 0.818 41 A HN 0.031 8.116 8.150 0.034 0.086 0.443 42 K N -1.142 119.272 120.400 0.024 0.000 2.025 42 K HA -0.258 nan 4.320 nan 0.000 0.207 42 K C 1.925 178.537 176.600 0.020 0.000 1.049 42 K CA 2.930 59.230 56.287 0.020 0.000 0.933 42 K CB 0.116 32.626 32.500 0.017 0.000 0.714 42 K HN -0.747 7.518 8.250 0.024 0.000 0.438 43 L N -0.736 120.501 121.223 0.022 0.000 2.079 43 L HA -0.387 nan 4.340 nan 0.000 0.210 43 L C 1.334 178.211 176.870 0.011 0.000 1.081 43 L CA 3.205 58.050 54.840 0.008 0.000 0.752 43 L CB -0.304 41.763 42.059 0.014 0.000 0.896 43 L HN -0.122 8.128 8.230 0.033 0.000 0.433 44 E N -0.855 119.360 120.200 0.026 0.000 2.085 44 E HA -0.441 nan 4.350 nan 0.000 0.194 44 E C 2.303 178.928 176.600 0.041 0.000 0.994 44 E CA 3.340 59.760 56.400 0.033 0.000 0.801 44 E CB -0.170 29.552 29.700 0.037 0.000 0.743 44 E HN 0.223 8.411 8.360 0.032 0.191 0.453 45 K N -2.413 118.010 120.400 0.038 0.000 2.026 45 K HA -0.233 nan 4.320 nan 0.000 0.208 45 K C 3.118 179.757 176.600 0.064 0.000 1.048 45 K CA 2.213 58.527 56.287 0.045 0.000 0.929 45 K CB -0.365 32.156 32.500 0.036 0.000 0.713 45 K HN -0.697 7.572 8.250 0.032 0.000 0.439 46 I N 0.777 121.382 120.570 0.057 0.000 2.151 46 I HA -0.457 nan 4.170 nan 0.000 0.243 46 I C 2.037 178.257 176.117 0.172 0.000 1.080 46 I CA 3.860 65.215 61.300 0.092 0.000 1.339 46 I CB -0.047 37.949 38.000 -0.006 0.000 1.039 46 I HN -0.127 8.104 8.210 0.035 0.000 0.409 47 L N -2.721 118.550 121.223 0.081 0.000 2.549 47 L HA -0.261 nan 4.340 nan 0.000 0.229 47 L C 1.024 178.009 176.870 0.193 0.000 1.158 47 L CA 1.607 56.486 54.840 0.065 0.000 0.842 47 L CB -0.963 41.047 42.059 -0.082 0.000 0.952 47 L HN 0.084 8.336 8.230 0.036 0.000 0.452 48 A N -2.253 120.650 122.820 0.139 0.000 2.208 48 A HA -0.014 nan 4.320 nan 0.000 0.209 48 A C 0.484 178.117 177.584 0.082 0.000 1.161 48 A CA 0.491 52.593 52.037 0.109 0.000 0.782 48 A CB -0.040 19.001 19.000 0.068 0.000 0.816 48 A HN -0.470 7.550 8.150 0.113 0.198 0.477 49 T N 2.463 117.071 114.554 0.090 0.000 2.853 49 T HA -0.135 nan 4.350 nan 0.000 0.298 49 T C -0.670 173.972 174.700 -0.097 0.000 0.978 49 T CA 1.645 63.723 62.100 -0.037 0.000 1.152 49 T CB 0.118 68.898 68.868 -0.148 0.000 0.914 49 T HN -0.526 7.634 8.240 0.158 0.175 0.539 50 D N 6.121 126.460 120.400 -0.102 0.000 2.402 50 D HA 0.018 nan 4.640 nan 0.000 0.235 50 D C 0.585 176.801 176.300 -0.139 0.000 1.226 50 D CA -0.329 53.615 54.000 -0.092 0.000 0.918 50 D CB -0.019 40.746 40.800 -0.057 0.000 1.043 50 D HN 0.153 8.472 8.370 -0.085 0.000 0.506 51 V N 3.579 123.397 119.914 -0.159 0.000 2.667 51 V HA -0.168 nan 4.120 nan 0.000 0.252 51 V C 1.506 177.652 176.094 0.087 0.000 1.065 51 V CA 1.964 64.187 62.300 -0.128 0.000 1.083 51 V CB -0.470 31.286 31.823 -0.110 0.000 0.692 51 V HN -0.002 8.111 8.190 -0.128 0.000 0.468 52 A N 0.405 123.262 122.820 0.063 0.000 1.896 52 A HA -0.249 nan 4.320 nan 0.000 0.220 52 A C -0.884 176.782 177.584 0.137 0.000 1.206 52 A CA 4.627 56.729 52.037 0.109 0.000 0.647 52 A CB -2.660 16.366 19.000 0.044 0.000 0.828 52 A HN 0.086 8.237 8.150 0.002 0.000 0.455 53 P HA -0.157 nan 4.420 nan 0.000 0.228 53 P C -0.238 177.097 177.300 0.059 0.000 1.151 53 P CA 1.931 65.065 63.100 0.058 0.000 0.770 53 P CB -0.336 31.372 31.700 0.013 0.000 0.786 54 L N -5.446 115.818 121.223 0.068 0.000 2.418 54 L HA -0.107 nan 4.340 nan 0.000 0.218 54 L C -0.399 176.382 176.870 -0.148 0.000 1.125 54 L CA 1.294 56.106 54.840 -0.047 0.000 0.835 54 L CB 0.698 42.691 42.059 -0.110 0.000 0.953 54 L HN 0.005 8.080 8.230 0.098 0.214 0.454 55 F N -2.760 117.276 119.950 0.142 0.000 2.530 55 F HA 0.477 nan 4.527 nan 0.000 0.318 55 F C -2.219 173.829 175.800 0.414 0.000 1.356 55 F CA -2.980 55.156 58.000 0.227 0.000 1.135 55 F CB -0.211 38.747 39.000 -0.070 0.000 1.315 55 F HN -0.441 8.055 8.300 0.388 0.036 0.549 56 P HA 0.074 nan 4.420 nan 0.000 0.274 56 P C -1.119 176.333 177.300 0.253 0.000 1.231 56 P CA -0.376 62.914 63.100 0.317 0.000 0.790 56 P CB 0.685 32.459 31.700 0.123 0.000 0.951 57 A N 1.002 123.851 122.820 0.047 0.000 2.507 57 A HA -0.218 nan 4.320 nan 0.000 0.235 57 A C 0.708 178.004 177.584 -0.479 0.000 1.070 57 A CA 1.209 52.932 52.037 -0.523 0.000 0.768 57 A CB -0.073 18.765 19.000 -0.270 0.000 1.011 57 A HN 0.196 8.433 8.150 0.145 0.000 0.502 58 G N -0.756 107.637 108.800 -0.678 0.000 2.159 58 G HA2 -0.301 nan 3.960 nan 0.000 0.256 58 G HA3 -0.301 nan 3.960 nan 0.000 0.256 58 G C -0.094 174.588 174.900 -0.363 0.000 0.977 58 G CA 0.357 45.209 45.100 -0.414 0.000 0.652 58 G HN 0.386 8.088 8.290 -0.979 0.000 0.531 59 T N -2.837 111.425 114.554 -0.486 0.000 3.308 59 T HA 0.319 nan 4.350 nan 0.000 0.270 59 T C -0.254 174.392 174.700 -0.090 0.000 0.992 59 T CA -1.848 60.134 62.100 -0.196 0.000 0.931 59 T CB -0.613 68.244 68.868 -0.019 0.000 1.142 59 T HN -0.312 7.378 8.240 -0.839 0.047 0.525 60 S N 1.583 117.135 115.700 -0.247 0.000 2.681 60 S HA 0.528 nan 4.470 nan 0.000 0.270 60 S C 1.405 176.044 174.600 0.065 0.000 1.209 60 S CA -1.904 56.336 58.200 0.067 0.000 0.988 60 S CB 1.858 65.081 63.200 0.037 0.000 1.006 60 S HN -0.164 8.215 8.310 -0.415 -0.318 0.558 61 S N -0.518 115.255 115.700 0.121 0.000 2.474 61 S HA -0.227 nan 4.470 nan 0.000 0.235 61 S C 1.170 175.793 174.600 0.039 0.000 0.997 61 S CA 2.981 61.226 58.200 0.075 0.000 0.949 61 S CB -0.185 63.067 63.200 0.086 0.000 0.766 61 S HN 0.542 8.965 8.310 0.187 0.000 0.517 62 T N 2.138 116.709 114.554 0.029 0.000 2.896 62 T HA 0.002 nan 4.350 nan 0.000 0.263 62 T C 1.098 175.784 174.700 -0.023 0.000 1.050 62 T CA 2.723 64.826 62.100 0.006 0.000 1.140 62 T CB -0.002 68.870 68.868 0.006 0.000 0.877 62 T HN -0.595 7.628 8.240 0.047 0.045 0.457 63 D N 0.210 120.579 120.400 -0.052 0.000 2.213 63 D HA -0.020 nan 4.640 nan 0.000 0.205 63 D C 0.437 176.709 176.300 -0.047 0.000 0.961 63 D CA 2.236 56.193 54.000 -0.072 0.000 0.853 63 D CB 0.834 41.554 40.800 -0.133 0.000 0.967 63 D HN -0.578 7.655 8.370 -0.058 0.102 0.496 64 L N -0.865 120.341 121.223 -0.028 0.000 2.529 64 L HA 0.529 nan 4.340 nan 0.000 0.246 64 L C -2.320 174.553 176.870 0.004 0.000 1.394 64 L CA -2.651 52.181 54.840 -0.013 0.000 0.906 64 L CB 0.720 42.772 42.059 -0.012 0.000 1.170 64 L HN -0.221 7.995 8.230 -0.022 0.000 0.501 65 P HA -0.136 nan 4.420 nan 0.000 0.261 65 P C 0.686 177.994 177.300 0.013 0.000 1.183 65 P CA 1.147 64.253 63.100 0.011 0.000 0.761 65 P CB -0.327 31.377 31.700 0.006 0.000 0.785 66 G N 4.674 113.485 108.800 0.018 0.000 2.245 66 G HA2 -0.442 nan 3.960 nan 0.000 0.264 66 G HA3 -0.442 nan 3.960 nan 0.000 0.264 66 G C 0.510 175.423 174.900 0.020 0.000 0.985 66 G CA 0.518 45.629 45.100 0.017 0.000 0.625 66 G HN 0.551 8.855 8.290 0.023 0.000 0.536 67 Q N -0.219 119.595 119.800 0.022 0.000 2.302 67 Q HA 0.044 nan 4.340 nan 0.000 0.202 67 Q C -0.248 175.775 176.000 0.037 0.000 0.936 67 Q CA 1.233 57.051 55.803 0.024 0.000 0.886 67 Q CB 1.482 30.230 28.738 0.016 0.000 0.986 67 Q HN -0.269 7.917 8.270 0.021 0.097 0.487 68 T N -1.859 112.725 114.554 0.049 0.000 2.868 68 T HA 0.260 nan 4.350 nan 0.000 0.306 68 T C -2.033 172.717 174.700 0.083 0.000 1.224 68 T CA -0.943 61.201 62.100 0.074 0.000 1.012 68 T CB 1.215 70.139 68.868 0.094 0.000 1.221 68 T HN -0.723 7.544 8.240 0.045 0.000 0.499 69 E N 2.648 122.904 120.200 0.094 0.000 2.501 69 E HA 0.214 nan 4.350 nan 0.000 0.200 69 E C -0.724 175.959 176.600 0.137 0.000 1.016 69 E CA -0.529 55.920 56.400 0.081 0.000 0.921 69 E CB 0.378 30.092 29.700 0.024 0.000 1.034 69 E HN 0.495 8.916 8.360 0.102 0.000 0.468 70 A N 0.905 123.856 122.820 0.220 0.000 2.438 70 A HA 0.027 nan 4.320 nan 0.000 0.280 70 A C -1.212 176.557 177.584 0.308 0.000 1.160 70 A CA -0.321 51.907 52.037 0.319 0.000 0.821 70 A CB 0.035 19.337 19.000 0.503 0.000 1.101 70 A HN -0.631 7.582 8.150 0.213 0.065 0.515 71 K N 6.306 126.856 120.400 0.250 0.000 2.326 71 K HA -0.047 nan 4.320 nan 0.000 0.275 71 K C 1.197 177.999 176.600 0.336 0.000 1.018 71 K CA 0.255 56.688 56.287 0.243 0.000 0.962 71 K CB 0.709 33.329 32.500 0.200 0.000 0.953 71 K HN 0.209 8.597 8.250 0.229 0.000 0.475 72 A N 4.070 127.076 122.820 0.311 0.000 2.084 72 A HA -0.313 nan 4.320 nan 0.000 0.221 72 A C 1.491 179.288 177.584 0.355 0.000 1.161 72 A CA 2.854 55.112 52.037 0.367 0.000 0.653 72 A CB -0.770 18.338 19.000 0.180 0.000 0.802 72 A HN 0.833 9.115 8.150 0.221 0.000 0.457 73 A N -1.617 121.358 122.820 0.259 0.000 1.978 73 A HA -0.286 nan 4.320 nan 0.000 0.220 73 A C 2.363 180.061 177.584 0.190 0.000 1.170 73 A CA 2.391 54.577 52.037 0.248 0.000 0.636 73 A CB -0.819 18.341 19.000 0.267 0.000 0.810 73 A HN -0.172 8.083 8.150 0.236 0.037 0.448 74 I N -1.900 118.637 120.570 -0.055 0.000 2.118 74 I HA -0.509 nan 4.170 nan 0.000 0.241 74 I C 2.037 177.729 176.117 -0.709 0.000 1.070 74 I CA 3.869 64.645 61.300 -0.874 0.000 1.327 74 I CB -0.225 36.792 38.000 -1.637 0.000 1.034 74 I HN -0.130 7.991 8.210 0.078 0.136 0.405 75 W N -3.149 118.026 121.300 -0.208 0.000 2.699 75 W HA -0.179 nan 4.660 nan 0.000 0.249 75 W C 0.769 177.250 176.519 -0.062 0.000 1.280 75 W CA 1.756 59.024 57.345 -0.127 0.000 1.345 75 W CB -0.657 28.758 29.460 -0.075 0.000 1.128 75 W HN -0.574 7.771 8.180 0.275 0.000 0.642 76 A N -3.401 119.500 122.820 0.135 0.000 2.195 76 A HA 0.056 nan 4.320 nan 0.000 0.210 76 A C -0.237 177.388 177.584 0.069 0.000 1.165 76 A CA 0.810 52.912 52.037 0.108 0.000 0.806 76 A CB 0.382 19.453 19.000 0.119 0.000 0.847 76 A HN -0.509 7.546 8.150 0.130 0.173 0.482 77 N N -2.190 116.522 118.700 0.020 0.000 2.610 77 N HA 0.320 nan 4.740 nan 0.000 0.307 77 N C -0.721 174.745 175.510 -0.072 0.000 1.813 77 N CA -0.530 52.540 53.050 0.033 0.000 0.901 77 N CB 0.695 39.301 38.487 0.198 0.000 1.354 77 N HN -0.440 7.723 8.380 -0.053 0.184 0.491 78 M N 2.414 121.956 119.600 -0.097 0.000 2.149 78 M HA -0.319 nan 4.480 nan 0.000 0.261 78 M C 0.616 176.900 176.300 -0.027 0.000 1.064 78 M CA 3.080 58.312 55.300 -0.114 0.000 1.102 78 M CB -0.564 31.986 32.600 -0.083 0.000 1.369 78 M HN 0.350 8.607 8.290 -0.055 0.000 0.408 79 D N -2.787 117.611 120.400 -0.004 0.000 2.097 79 D HA -0.294 nan 4.640 nan 0.000 0.195 79 D C 2.778 179.085 176.300 0.012 0.000 0.989 79 D CA 3.997 58.000 54.000 0.005 0.000 0.827 79 D CB -1.293 39.514 40.800 0.012 0.000 0.966 79 D HN 0.260 8.615 8.370 0.000 0.015 0.456 80 D N -0.088 120.339 120.400 0.045 0.000 2.144 80 D HA -0.220 nan 4.640 nan 0.000 0.200 80 D C 1.736 178.075 176.300 0.066 0.000 0.978 80 D CA 2.517 56.566 54.000 0.082 0.000 0.833 80 D CB 0.088 40.989 40.800 0.168 0.000 0.961 80 D HN -0.194 8.207 8.370 0.053 0.000 0.470 81 F N 0.575 120.398 119.950 -0.212 0.000 2.102 81 F HA -0.305 nan 4.527 nan 0.000 0.298 81 F C 1.784 177.438 175.800 -0.242 0.000 1.105 81 F CA 3.238 60.992 58.000 -0.410 0.000 1.239 81 F CB 0.087 38.647 39.000 -0.734 0.000 0.991 81 F HN 0.102 8.341 8.300 0.038 0.085 0.474 82 G N -2.358 106.371 108.800 -0.119 0.000 2.418 82 G HA2 -0.474 nan 3.960 nan 0.000 0.217 82 G HA3 -0.474 nan 3.960 nan 0.000 0.217 82 G C 0.523 175.333 174.900 -0.149 0.000 1.158 82 G CA 1.882 46.893 45.100 -0.149 0.000 0.771 82 G HN 0.359 8.647 8.290 -0.003 0.000 0.545 83 A N 1.669 124.432 122.820 -0.095 0.000 1.933 83 A HA -0.237 nan 4.320 nan 0.000 0.218 83 A C 2.200 179.736 177.584 -0.081 0.000 1.175 83 A CA 2.986 54.983 52.037 -0.066 0.000 0.628 83 A CB -0.719 18.263 19.000 -0.030 0.000 0.814 83 A HN 0.029 8.139 8.150 -0.067 0.000 0.444 84 K N -2.086 118.242 120.400 -0.119 0.000 2.155 84 K HA -0.251 nan 4.320 nan 0.000 0.203 84 K C 2.671 179.179 176.600 -0.154 0.000 1.052 84 K CA 3.024 59.236 56.287 -0.125 0.000 0.948 84 K CB -0.062 32.371 32.500 -0.112 0.000 0.728 84 K HN -0.115 7.972 8.250 -0.133 0.084 0.448 85 G N -0.773 107.890 108.800 -0.229 0.000 2.394 85 G HA2 -0.235 nan 3.960 nan 0.000 0.215 85 G HA3 -0.235 nan 3.960 nan 0.000 0.215 85 G C 0.920 175.873 174.900 0.088 0.000 1.165 85 G CA 1.692 46.727 45.100 -0.109 0.000 0.784 85 G HN -0.128 7.860 8.290 -0.321 0.110 0.535 86 K N 3.010 123.400 120.400 -0.017 0.000 2.026 86 K HA -0.323 nan 4.320 nan 0.000 0.208 86 K C 1.735 178.365 176.600 0.050 0.000 1.048 86 K CA 3.081 59.365 56.287 -0.004 0.000 0.929 86 K CB -0.033 32.433 32.500 -0.056 0.000 0.713 86 K HN 0.211 8.303 8.250 -0.087 0.105 0.439 87 A N -1.425 121.398 122.820 0.005 0.000 1.948 87 A HA -0.315 nan 4.320 nan 0.000 0.220 87 A C 2.063 179.651 177.584 0.006 0.000 1.177 87 A CA 3.088 55.123 52.037 -0.003 0.000 0.636 87 A CB -1.030 17.952 19.000 -0.029 0.000 0.815 87 A HN 0.133 8.161 8.150 -0.023 0.108 0.449 88 M N -1.352 118.256 119.600 0.014 0.000 2.132 88 M HA -0.457 nan 4.480 nan 0.000 0.263 88 M C 1.920 178.201 176.300 -0.031 0.000 1.065 88 M CA 3.712 58.997 55.300 -0.025 0.000 1.122 88 M CB 0.039 32.611 32.600 -0.047 0.000 1.365 88 M HN -0.543 7.662 8.290 0.018 0.096 0.411 89 H N -0.623 118.437 119.070 -0.017 0.000 2.353 89 H HA -0.369 nan 4.556 nan 0.000 0.300 89 H C 2.399 177.720 175.328 -0.012 0.000 1.090 89 H CA 4.945 60.991 56.048 -0.004 0.000 1.327 89 H CB -0.389 29.371 29.762 -0.002 0.000 1.383 89 H HN -0.234 8.141 8.280 0.294 0.081 0.508 90 E N -0.218 120.041 120.200 0.099 0.000 2.031 90 E HA -0.420 nan 4.350 nan 0.000 0.193 90 E C 2.312 178.917 176.600 0.008 0.000 0.994 90 E CA 2.935 59.360 56.400 0.041 0.000 0.800 90 E CB -0.125 29.587 29.700 0.021 0.000 0.752 90 E HN -0.106 8.320 8.360 0.111 0.000 0.447 91 A N -1.291 121.521 122.820 -0.013 0.000 1.933 91 A HA -0.215 nan 4.320 nan 0.000 0.218 91 A C 2.306 179.859 177.584 -0.051 0.000 1.175 91 A CA 2.827 54.840 52.037 -0.041 0.000 0.628 91 A CB -0.728 18.238 19.000 -0.057 0.000 0.814 91 A HN -0.076 8.070 8.150 -0.007 0.000 0.444 92 G N -2.051 106.718 108.800 -0.052 0.000 2.418 92 G HA2 -0.375 nan 3.960 nan 0.000 0.217 92 G HA3 -0.375 nan 3.960 nan 0.000 0.217 92 G C 1.133 176.021 174.900 -0.020 0.000 1.158 92 G CA 1.813 46.879 45.100 -0.056 0.000 0.771 92 G HN 0.374 8.548 8.290 -0.049 0.087 0.545 93 G N 0.535 109.337 108.800 0.002 0.000 2.432 93 G HA2 -0.349 nan 3.960 nan 0.000 0.219 93 G HA3 -0.349 nan 3.960 nan 0.000 0.219 93 G C 0.604 175.513 174.900 0.016 0.000 1.135 93 G CA 1.563 46.675 45.100 0.020 0.000 0.767 93 G HN -0.073 8.221 8.290 0.008 0.000 0.550 94 A N 1.196 124.015 122.820 -0.002 0.000 1.929 94 A HA -0.093 nan 4.320 nan 0.000 0.216 94 A C 2.165 179.746 177.584 -0.005 0.000 1.176 94 A CA 2.860 54.894 52.037 -0.006 0.000 0.628 94 A CB -0.685 18.300 19.000 -0.026 0.000 0.816 94 A HN -0.492 7.534 8.150 -0.011 0.118 0.444 95 V N 0.323 120.216 119.914 -0.036 0.000 2.307 95 V HA -0.459 nan 4.120 nan 0.000 0.245 95 V C 1.818 177.976 176.094 0.108 0.000 1.045 95 V CA 4.526 66.793 62.300 -0.056 0.000 1.024 95 V CB -0.720 31.010 31.823 -0.156 0.000 0.651 95 V HN -0.507 7.565 8.190 -0.047 0.089 0.449 96 I N -0.977 119.643 120.570 0.085 0.000 2.163 96 I HA -0.605 nan 4.170 nan 0.000 0.243 96 I C 1.592 177.778 176.117 0.115 0.000 1.085 96 I CA 4.643 66.009 61.300 0.110 0.000 1.347 96 I CB -0.513 37.527 38.000 0.067 0.000 1.044 96 I HN 0.011 8.246 8.210 0.040 0.000 0.408 97 A N -1.378 121.492 122.820 0.084 0.000 1.908 97 A HA -0.375 nan 4.320 nan 0.000 0.218 97 A C 1.863 179.508 177.584 0.103 0.000 1.181 97 A CA 3.177 55.259 52.037 0.075 0.000 0.627 97 A CB -0.974 18.055 19.000 0.049 0.000 0.818 97 A HN 0.142 8.224 8.150 0.064 0.107 0.445 98 A N -2.405 120.494 122.820 0.133 0.000 1.930 98 A HA -0.285 nan 4.320 nan 0.000 0.217 98 A C 1.777 179.526 177.584 0.275 0.000 1.175 98 A CA 2.725 54.866 52.037 0.173 0.000 0.627 98 A CB -0.657 18.445 19.000 0.170 0.000 0.815 98 A HN -0.109 8.110 8.150 0.115 0.000 0.443 99 A N -1.841 121.207 122.820 0.380 0.000 1.902 99 A HA -0.284 nan 4.320 nan 0.000 0.217 99 A C 2.357 180.054 177.584 0.189 0.000 1.181 99 A CA 2.840 55.071 52.037 0.324 0.000 0.623 99 A CB -0.652 18.509 19.000 0.268 0.000 0.818 99 A HN 0.122 8.504 8.150 0.386 0.000 0.443 100 N N -2.893 115.891 118.700 0.140 0.000 2.396 100 N HA -0.178 nan 4.740 nan 0.000 0.180 100 N C 0.777 176.338 175.510 0.084 0.000 1.028 100 N CA 2.327 55.430 53.050 0.089 0.000 0.893 100 N CB 0.080 38.608 38.487 0.068 0.000 0.967 100 N HN -0.382 8.082 8.380 0.152 0.007 0.440 101 A N -3.168 119.711 122.820 0.098 0.000 2.067 101 A HA 0.063 nan 4.320 nan 0.000 0.217 101 A C 0.379 178.016 177.584 0.089 0.000 1.156 101 A CA 0.763 52.844 52.037 0.073 0.000 0.683 101 A CB 0.349 19.384 19.000 0.058 0.000 0.808 101 A HN -0.523 7.567 8.150 0.117 0.131 0.455 102 G N -1.412 107.482 108.800 0.157 0.000 2.143 102 G HA2 -0.272 nan 3.960 nan 0.000 0.248 102 G HA3 -0.272 nan 3.960 nan 0.000 0.248 102 G C -0.616 174.361 174.900 0.129 0.000 0.991 102 G CA 0.029 45.274 45.100 0.241 0.000 0.689 102 G HN -0.741 7.497 8.290 0.189 0.166 0.522 103 D N 1.472 121.860 120.400 -0.020 0.000 2.422 103 D HA 0.165 nan 4.640 nan 0.000 0.227 103 D C 0.734 176.671 176.300 -0.605 0.000 1.190 103 D CA -1.113 52.765 54.000 -0.204 0.000 0.905 103 D CB -0.037 40.715 40.800 -0.080 0.000 1.034 103 D HN -0.614 7.761 8.370 0.066 0.034 0.507 104 G N 4.337 112.499 108.800 -1.063 0.000 2.469 104 G HA2 -0.364 nan 3.960 nan 0.000 0.220 104 G HA3 -0.364 nan 3.960 nan 0.000 0.220 104 G C 0.380 174.980 174.900 -0.500 0.000 1.136 104 G CA 2.294 46.520 45.100 -1.457 0.000 0.759 104 G HN 0.051 7.903 8.290 -0.730 0.000 0.562 105 A N 0.559 123.213 122.820 -0.276 0.000 1.898 105 A HA -0.020 nan 4.320 nan 0.000 0.214 105 A C 1.645 179.183 177.584 -0.078 0.000 1.183 105 A CA 2.392 54.354 52.037 -0.124 0.000 0.622 105 A CB -0.547 18.399 19.000 -0.090 0.000 0.824 105 A HN -0.362 7.738 8.150 -0.283 -0.120 0.444 106 A N -0.721 122.052 122.820 -0.078 0.000 1.969 106 A HA -0.203 nan 4.320 nan 0.000 0.218 106 A C 1.584 179.166 177.584 -0.003 0.000 1.169 106 A CA 2.555 54.571 52.037 -0.034 0.000 0.635 106 A CB -0.642 18.346 19.000 -0.019 0.000 0.810 106 A HN -0.585 7.737 8.150 -0.117 -0.242 0.445 107 F N -0.364 119.507 119.950 -0.132 0.000 2.075 107 F HA -0.416 nan 4.527 nan 0.000 0.297 107 F C 1.656 177.443 175.800 -0.022 0.000 1.113 107 F CA 3.404 61.378 58.000 -0.044 0.000 1.218 107 F CB 0.113 39.118 39.000 0.007 0.000 0.984 107 F HN 0.162 8.470 8.300 0.031 0.011 0.472 108 G N -2.237 106.614 108.800 0.084 0.000 2.440 108 G HA2 -0.509 nan 3.960 nan 0.000 0.218 108 G HA3 -0.509 nan 3.960 nan 0.000 0.218 108 G C 0.549 175.401 174.900 -0.080 0.000 1.154 108 G CA 1.995 47.103 45.100 0.012 0.000 0.767 108 G HN -0.065 8.307 8.290 0.138 0.000 0.552 109 A N 1.561 124.340 122.820 -0.069 0.000 1.877 109 A HA -0.222 nan 4.320 nan 0.000 0.216 109 A C 1.922 179.445 177.584 -0.101 0.000 1.186 109 A CA 2.896 54.891 52.037 -0.071 0.000 0.620 109 A CB -0.660 18.308 19.000 -0.052 0.000 0.822 109 A HN -0.142 7.978 8.150 -0.049 0.000 0.443 110 A N -1.422 121.319 122.820 -0.131 0.000 1.933 110 A HA -0.232 nan 4.320 nan 0.000 0.218 110 A C 1.835 179.298 177.584 -0.202 0.000 1.175 110 A CA 2.793 54.741 52.037 -0.149 0.000 0.628 110 A CB -0.633 18.280 19.000 -0.146 0.000 0.814 110 A HN 0.185 8.153 8.150 -0.123 0.108 0.444 111 L N -1.105 119.937 121.223 -0.303 0.000 2.093 111 L HA -0.331 nan 4.340 nan 0.000 0.208 111 L C 1.747 178.519 176.870 -0.163 0.000 1.085 111 L CA 2.941 57.600 54.840 -0.301 0.000 0.755 111 L CB -0.309 41.506 42.059 -0.407 0.000 0.904 111 L HN 0.107 8.113 8.230 -0.352 0.013 0.435 112 Q N -1.007 118.718 119.800 -0.125 0.000 2.079 112 Q HA -0.356 nan 4.340 nan 0.000 0.200 112 Q C 2.492 178.445 176.000 -0.077 0.000 0.974 112 Q CA 3.269 59.023 55.803 -0.080 0.000 0.840 112 Q CB -0.417 28.285 28.738 -0.060 0.000 0.898 112 Q HN -0.264 7.825 8.270 -0.134 0.101 0.430 113 K N -0.160 120.190 120.400 -0.084 0.000 2.057 113 K HA -0.340 nan 4.320 nan 0.000 0.206 113 K C 2.591 179.143 176.600 -0.080 0.000 1.050 113 K CA 3.276 59.520 56.287 -0.073 0.000 0.935 113 K CB -0.081 32.378 32.500 -0.068 0.000 0.715 113 K HN -0.586 7.536 8.250 -0.093 0.072 0.439 114 L N -0.554 120.610 121.223 -0.098 0.000 1.989 114 L HA -0.352 nan 4.340 nan 0.000 0.211 114 L C 1.757 178.571 176.870 -0.094 0.000 1.071 114 L CA 2.971 57.751 54.840 -0.100 0.000 0.749 114 L CB -0.500 41.487 42.059 -0.119 0.000 0.890 114 L HN 0.117 8.209 8.230 -0.115 0.070 0.431 115 G N -3.156 105.591 108.800 -0.089 0.000 2.469 115 G HA2 -0.442 nan 3.960 nan 0.000 0.220 115 G HA3 -0.442 nan 3.960 nan 0.000 0.220 115 G C 1.171 176.024 174.900 -0.079 0.000 1.136 115 G CA 2.393 47.448 45.100 -0.074 0.000 0.759 115 G HN 0.367 8.599 8.290 -0.096 0.000 0.562 116 G N -0.269 108.486 108.800 -0.074 0.000 2.422 116 G HA2 -0.336 nan 3.960 nan 0.000 0.218 116 G HA3 -0.336 nan 3.960 nan 0.000 0.218 116 G C 0.657 175.504 174.900 -0.089 0.000 1.146 116 G CA 1.840 46.898 45.100 -0.071 0.000 0.769 116 G HN -0.104 8.041 8.290 -0.073 0.101 0.547 117 T N -0.703 113.794 114.554 -0.096 0.000 2.995 117 T HA -0.064 nan 4.350 nan 0.000 0.269 117 T C 2.139 176.738 174.700 -0.169 0.000 1.091 117 T CA 2.996 65.032 62.100 -0.108 0.000 1.128 117 T CB -0.822 67.993 68.868 -0.087 0.000 0.891 117 T HN -0.194 7.885 8.240 -0.089 0.107 0.492 118 C N 3.303 122.481 119.300 -0.202 0.000 2.476 118 C HA -0.152 nan 4.460 nan 0.000 0.278 118 C C 1.496 176.188 174.990 -0.496 0.000 1.274 118 C CA 3.062 61.853 59.018 -0.379 0.000 1.713 118 C CB -1.350 26.234 27.740 -0.260 0.000 2.039 118 C HN -0.696 7.320 8.230 -0.152 0.123 0.484 119 K N 0.493 120.756 120.400 -0.228 0.000 2.026 119 K HA -0.424 nan 4.320 nan 0.000 0.208 119 K C 1.774 178.313 176.600 -0.101 0.000 1.048 119 K CA 3.402 59.619 56.287 -0.117 0.000 0.929 119 K CB -0.150 32.316 32.500 -0.056 0.000 0.713 119 K HN -0.333 7.819 8.250 -0.164 0.000 0.439 120 A N -2.283 120.473 122.820 -0.107 0.000 1.908 120 A HA -0.275 nan 4.320 nan 0.000 0.218 120 A C 2.078 179.623 177.584 -0.065 0.000 1.181 120 A CA 3.138 55.129 52.037 -0.077 0.000 0.627 120 A CB -0.891 18.068 19.000 -0.068 0.000 0.818 120 A HN 0.031 8.112 8.150 -0.115 0.000 0.445 121 C N -1.785 117.459 119.300 -0.092 0.000 2.486 121 C HA -0.262 nan 4.460 nan 0.000 0.279 121 C C 1.772 176.834 174.990 0.121 0.000 1.302 121 C CA 2.719 61.749 59.018 0.021 0.000 1.720 121 C CB -1.585 26.110 27.740 -0.075 0.000 2.030 121 C HN -0.547 7.573 8.230 -0.171 0.007 0.490 122 H N 0.234 119.304 119.070 -0.001 0.000 2.352 122 H HA -0.429 nan 4.556 nan 0.000 0.299 122 H C 2.467 177.774 175.328 -0.035 0.000 1.097 122 H CA 3.116 59.157 56.048 -0.012 0.000 1.311 122 H CB -0.194 29.543 29.762 -0.041 0.000 1.377 122 H HN -0.150 8.003 8.280 -0.211 0.000 0.504 123 D N -1.856 118.582 120.400 0.065 0.000 2.133 123 D HA -0.310 nan 4.640 nan 0.000 0.195 123 D C 1.105 177.346 176.300 -0.099 0.000 0.997 123 D CA 3.098 57.087 54.000 -0.019 0.000 0.840 123 D CB -0.409 40.365 40.800 -0.044 0.000 0.947 123 D HN 0.071 8.464 8.370 0.054 0.009 0.452 124 D N -3.258 117.007 120.400 -0.226 0.000 2.262 124 D HA -0.007 nan 4.640 nan 0.000 0.212 124 D C 0.665 176.639 176.300 -0.544 0.000 0.964 124 D CA 1.502 55.193 54.000 -0.515 0.000 0.875 124 D CB 1.240 41.436 40.800 -1.008 0.000 0.996 124 D HN -0.642 7.607 8.370 -0.185 0.009 0.497 125 Y N -4.907 115.441 120.300 0.081 0.000 2.481 125 Y HA 0.159 nan 4.550 nan 0.000 0.247 125 Y C -1.349 174.601 175.900 0.084 0.000 1.151 125 Y CA -0.601 57.549 58.100 0.083 0.000 1.238 125 Y CB 1.644 40.193 38.460 0.149 0.000 1.179 125 Y HN -0.154 8.093 8.280 -0.055 0.000 0.524 126 R N 0.819 121.423 120.500 0.174 0.000 2.562 126 R HA 0.352 nan 4.340 nan 0.000 0.298 126 R C -1.087 175.233 176.300 0.033 0.000 0.961 126 R CA -1.475 54.673 56.100 0.081 0.000 0.881 126 R CB 2.705 32.969 30.300 -0.060 0.000 1.159 126 R HN -0.231 8.024 8.270 0.128 0.092 0.450 127 E N 5.277 125.496 120.200 0.031 0.000 2.731 127 E HA 0.199 nan 4.350 nan 0.000 0.220 127 E C -0.951 175.647 176.600 -0.004 0.000 1.087 127 E CA -1.700 54.711 56.400 0.019 0.000 1.020 127 E CB -0.747 28.978 29.700 0.041 0.000 1.339 127 E HN 0.614 8.892 8.360 0.047 0.110 0.444 128 E N 1.896 122.075 120.200 -0.034 0.000 2.311 128 E HA -0.224 nan 4.350 nan 0.000 0.247 128 E C -0.851 175.738 176.600 -0.019 0.000 1.215 128 E CA 0.488 56.862 56.400 -0.043 0.000 0.957 128 E CB -0.757 28.901 29.700 -0.070 0.000 1.020 128 E HN 0.012 8.345 8.360 -0.044 0.000 0.461 129 D N 0.000 120.395 120.400 -0.009 0.000 6.856 129 D HA 0.000 nan 4.640 nan 0.000 0.175 129 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 129 D CB 0.000 40.803 40.800 0.005 0.000 0.688 129 D HN 0.000 8.366 8.370 -0.007 0.000 0.683