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 1z2u_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSHMALKRIQ KELQDLGRDP PAQCSAGPVG DDLFHWQATI MGPPESPYQG DATA SEQUENCE GVFFLTIHFP TDYPFKPPKV AFTTRIYHPN INSNGSICLD ILRSQWSPAL DATA SEQUENCE TISKVLLSIC SLLCDPNPDD PLVPEIARIY KTDRERYNQL AREWTQKYAM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -2 G C 0.000 174.713 174.900 -0.312 0.000 0.946 -2 G CA 0.000 45.059 45.100 -0.068 0.000 0.502 -1 S N -1.060 114.499 115.700 -0.236 0.000 3.698 -1 S HA -0.195 4.276 4.470 0.000 0.000 0.338 -1 S C 0.275 174.596 174.600 -0.465 0.000 1.089 -1 S CA 1.622 59.650 58.200 -0.285 0.000 0.991 -1 S CB -1.719 61.332 63.200 -0.248 0.000 0.909 -1 S HN 0.975 nan 8.310 nan 0.000 0.485 0 H N -0.980 118.137 119.070 0.079 0.000 2.562 0 H HA 0.411 4.967 4.556 0.000 0.000 0.249 0 H C 1.179 176.561 175.328 0.090 0.000 1.195 0 H CA 0.085 56.188 56.048 0.093 0.000 0.938 0 H CB 0.113 29.917 29.762 0.070 0.000 1.891 0 H HN 0.471 nan 8.280 nan 0.000 0.595 1 M N 0.690 120.385 119.600 0.158 0.000 2.065 1 M HA -0.183 4.297 4.480 0.000 0.000 0.259 1 M C 2.213 178.606 176.300 0.154 0.000 1.071 1 M CA 2.253 57.644 55.300 0.152 0.000 1.109 1 M CB 0.057 32.754 32.600 0.161 0.000 1.313 1 M HN 0.485 nan 8.290 nan 0.000 0.408 2 A N 0.501 123.442 122.820 0.200 0.000 1.877 2 A HA -0.118 4.202 4.320 0.000 0.000 0.216 2 A C 2.070 179.631 177.584 -0.038 0.000 1.186 2 A CA 1.555 53.694 52.037 0.171 0.000 0.620 2 A CB -1.081 18.115 19.000 0.327 0.000 0.822 2 A HN 0.626 nan 8.150 nan 0.000 0.443 3 L N -0.781 120.429 121.223 -0.022 0.000 2.046 3 L HA -0.213 4.127 4.340 0.000 0.000 0.208 3 L C 2.640 179.473 176.870 -0.062 0.000 1.077 3 L CA 1.758 56.522 54.840 -0.126 0.000 0.747 3 L CB -0.415 41.649 42.059 0.008 0.000 0.896 3 L HN 0.402 nan 8.230 nan 0.000 0.432 4 K N -0.471 119.943 120.400 0.023 0.000 2.057 4 K HA -0.229 4.091 4.320 0.000 0.000 0.207 4 K C 2.213 178.810 176.600 -0.006 0.000 1.049 4 K CA 1.230 57.529 56.287 0.019 0.000 0.931 4 K CB -0.116 32.420 32.500 0.059 0.000 0.714 4 K HN 0.035 nan 8.250 nan 0.000 0.440 5 R N 1.693 122.189 120.500 -0.006 0.000 2.075 5 R HA -0.045 4.295 4.340 0.000 0.000 0.232 5 R C 1.861 178.129 176.300 -0.053 0.000 1.126 5 R CA 1.383 57.473 56.100 -0.018 0.000 0.963 5 R CB -0.585 29.706 30.300 -0.015 0.000 0.858 5 R HN 0.152 nan 8.270 nan 0.000 0.435 6 I N 0.236 120.709 120.570 -0.162 0.000 2.226 6 I HA -0.308 3.862 4.170 0.000 0.000 0.245 6 I C 2.608 178.687 176.117 -0.062 0.000 1.100 6 I CA 1.705 62.813 61.300 -0.320 0.000 1.374 6 I CB -0.556 37.070 38.000 -0.624 0.000 1.057 6 I HN 0.304 nan 8.210 nan 0.000 0.413 7 Q N 0.756 120.530 119.800 -0.043 0.000 2.084 7 Q HA -0.255 4.085 4.340 0.000 0.000 0.202 7 Q C 2.562 178.577 176.000 0.026 0.000 0.978 7 Q CA 2.273 58.081 55.803 0.008 0.000 0.844 7 Q CB -0.380 28.349 28.738 -0.015 0.000 0.898 7 Q HN 0.546 nan 8.270 nan 0.000 0.426 8 K N 0.006 120.413 120.400 0.012 0.000 2.057 8 K HA -0.106 4.214 4.320 0.000 0.000 0.206 8 K C 2.079 178.703 176.600 0.041 0.000 1.050 8 K CA 1.825 58.124 56.287 0.019 0.000 0.935 8 K CB -0.647 31.857 32.500 0.007 0.000 0.715 8 K HN 0.801 nan 8.250 nan 0.000 0.439 9 E N -0.015 120.213 120.200 0.047 0.000 2.077 9 E HA -0.171 4.179 4.350 0.000 0.000 0.193 9 E C 2.091 178.797 176.600 0.178 0.000 0.989 9 E CA 1.526 57.977 56.400 0.087 0.000 0.800 9 E CB -0.253 29.473 29.700 0.042 0.000 0.746 9 E HN 0.266 nan 8.360 nan 0.000 0.452 10 L N 1.240 122.609 121.223 0.242 0.000 2.046 10 L HA -0.243 4.097 4.340 0.000 0.000 0.208 10 L C 2.552 179.480 176.870 0.097 0.000 1.077 10 L CA 2.022 57.008 54.840 0.243 0.000 0.747 10 L CB -0.934 41.232 42.059 0.177 0.000 0.896 10 L HN -0.023 nan 8.230 nan 0.000 0.432 11 Q N -0.561 119.277 119.800 0.064 0.000 2.030 11 Q HA -0.246 4.095 4.340 0.000 0.000 0.204 11 Q C 2.016 178.039 176.000 0.038 0.000 0.986 11 Q CA 2.167 57.990 55.803 0.033 0.000 0.843 11 Q CB -0.752 27.999 28.738 0.022 0.000 0.904 11 Q HN 0.754 nan 8.270 nan 0.000 0.420 12 D N 0.022 120.452 120.400 0.050 0.000 2.144 12 D HA -0.093 4.547 4.640 0.000 0.000 0.199 12 D C 1.894 178.227 176.300 0.054 0.000 0.984 12 D CA 1.310 55.337 54.000 0.045 0.000 0.834 12 D CB -0.463 40.363 40.800 0.043 0.000 0.955 12 D HN 0.388 nan 8.370 nan 0.000 0.465 13 L N 0.824 122.096 121.223 0.083 0.000 2.046 13 L HA -0.018 4.322 4.340 0.000 0.000 0.208 13 L C 2.171 179.073 176.870 0.052 0.000 1.077 13 L CA 1.957 56.851 54.840 0.090 0.000 0.747 13 L CB -0.814 41.337 42.059 0.154 0.000 0.896 13 L HN 0.060 nan 8.230 nan 0.000 0.432 14 G N -1.196 107.624 108.800 0.035 0.000 2.443 14 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 14 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 14 G C 1.701 176.608 174.900 0.013 0.000 1.131 14 G CA 0.539 45.646 45.100 0.013 0.000 0.775 14 G HN 0.402 nan 8.290 nan 0.000 0.547 15 R N -0.699 119.811 120.500 0.018 0.000 2.161 15 R HA 0.090 4.430 4.340 0.000 0.000 0.213 15 R C 0.038 176.348 176.300 0.016 0.000 1.055 15 R CA 1.003 57.112 56.100 0.014 0.000 0.996 15 R CB 0.307 30.616 30.300 0.015 0.000 0.901 15 R HN 0.178 nan 8.270 nan 0.000 0.456 16 D N 0.096 120.510 120.400 0.023 0.000 2.934 16 D HA 0.135 4.776 4.640 0.000 0.000 0.249 16 D C -2.616 173.701 176.300 0.030 0.000 1.293 16 D CA -1.537 52.476 54.000 0.022 0.000 0.812 16 D CB 0.831 41.643 40.800 0.020 0.000 1.439 16 D HN -0.092 nan 8.370 nan 0.000 0.555 17 P HA 0.411 nan 4.420 nan 0.000 0.276 17 P C -2.437 174.884 177.300 0.036 0.000 1.252 17 P CA -1.047 62.076 63.100 0.038 0.000 0.802 17 P CB 0.016 31.735 31.700 0.032 0.000 1.035 18 P HA 0.157 nan 4.420 nan 0.000 0.273 18 P C 0.318 177.637 177.300 0.031 0.000 1.250 18 P CA -0.188 62.934 63.100 0.037 0.000 0.793 18 P CB 0.217 31.943 31.700 0.042 0.000 1.011 19 A N 0.204 123.042 122.820 0.030 0.000 1.973 19 A HA -0.041 4.280 4.320 0.000 0.000 0.210 19 A C 1.989 179.591 177.584 0.030 0.000 1.200 19 A CA 0.856 52.910 52.037 0.027 0.000 0.707 19 A CB -0.703 18.313 19.000 0.027 0.000 0.862 19 A HN 0.496 nan 8.150 nan 0.000 0.461 20 Q N -0.869 118.951 119.800 0.034 0.000 2.392 20 Q HA 0.140 4.480 4.340 0.000 0.000 0.203 20 Q C -0.293 175.727 176.000 0.034 0.000 0.917 20 Q CA 0.598 56.424 55.803 0.039 0.000 0.939 20 Q CB -0.135 28.631 28.738 0.047 0.000 1.063 20 Q HN 0.730 nan 8.270 nan 0.000 0.516 21 C N -2.757 116.560 119.300 0.029 0.000 3.291 21 C HA 0.894 5.354 4.460 0.000 0.000 0.316 21 C C -0.507 174.500 174.990 0.029 0.000 1.391 21 C CA -1.282 57.748 59.018 0.021 0.000 1.394 21 C CB 1.444 29.196 27.740 0.020 0.000 1.744 21 C HN 0.095 nan 8.230 nan 0.000 0.461 22 S N -0.322 115.396 115.700 0.030 0.000 2.579 22 S HA 0.941 5.411 4.470 0.000 0.000 0.272 22 S C -1.191 173.451 174.600 0.071 0.000 1.141 22 S CA 0.389 58.616 58.200 0.045 0.000 0.843 22 S CB 1.758 64.974 63.200 0.026 0.000 1.122 22 S HN 2.170 nan 8.310 nan 0.000 0.468 23 A N 0.859 123.734 122.820 0.092 0.000 2.601 23 A HA 0.964 5.284 4.320 0.000 0.000 0.291 23 A C -0.229 177.342 177.584 -0.021 0.000 1.075 23 A CA -0.147 51.975 52.037 0.142 0.000 0.671 23 A CB 0.921 20.137 19.000 0.360 0.000 1.277 23 A HN 1.810 nan 8.150 nan 0.000 0.417 24 G N -0.353 108.321 108.800 -0.209 0.000 2.466 24 G HA2 0.688 4.648 3.960 0.000 0.000 0.291 24 G HA3 0.688 4.648 3.960 0.000 0.000 0.291 24 G C -3.534 170.750 174.900 -1.027 0.000 1.460 24 G CA -0.645 43.965 45.100 -0.817 0.000 0.791 24 G HN 0.632 nan 8.290 nan 0.000 0.505 25 P HA 0.343 nan 4.420 nan 0.000 0.274 25 P C -0.157 176.875 177.300 -0.448 0.000 1.237 25 P CA -0.228 62.320 63.100 -0.920 0.000 0.793 25 P CB 1.510 32.812 31.700 -0.664 0.000 0.977 26 V N 2.576 122.287 119.914 -0.339 0.000 2.339 26 V HA 0.399 4.519 4.120 0.000 0.000 0.261 26 V C 1.446 177.450 176.094 -0.151 0.000 1.058 26 V CA 0.904 63.020 62.300 -0.306 0.000 0.897 26 V CB -0.438 31.035 31.823 -0.583 0.000 1.052 26 V HN 1.097 nan 8.190 nan 0.000 0.480 27 G N 5.379 114.103 108.800 -0.126 0.000 2.611 27 G HA2 -0.314 3.647 3.960 0.000 0.000 0.301 27 G HA3 -0.314 3.647 3.960 0.000 0.000 0.301 27 G C 0.457 175.329 174.900 -0.047 0.000 1.233 27 G CA 0.594 45.653 45.100 -0.069 0.000 0.993 27 G HN 0.608 nan 8.290 nan 0.000 0.553 28 D N 1.288 121.687 120.400 -0.002 0.000 2.349 28 D HA 0.169 4.809 4.640 0.000 0.000 0.224 28 D C 0.676 177.021 176.300 0.075 0.000 1.029 28 D CA 0.742 54.756 54.000 0.024 0.000 0.879 28 D CB 0.078 40.897 40.800 0.033 0.000 0.906 28 D HN 0.347 nan 8.370 nan 0.000 0.528 29 D N 0.567 121.028 120.400 0.102 0.000 2.468 29 D HA 0.056 4.696 4.640 0.000 0.000 0.218 29 D C 0.969 177.416 176.300 0.245 0.000 1.155 29 D CA -0.348 53.778 54.000 0.211 0.000 0.924 29 D CB 0.524 41.477 40.800 0.254 0.000 1.029 29 D HN -0.094 nan 8.370 nan 0.000 0.515 30 L N 2.854 124.215 121.223 0.231 0.000 2.362 30 L HA 0.002 4.342 4.340 0.000 0.000 0.219 30 L C 1.694 178.743 176.870 0.298 0.000 1.134 30 L CA 0.803 55.768 54.840 0.208 0.000 0.807 30 L CB -0.395 41.686 42.059 0.037 0.000 0.927 30 L HN 0.388 nan 8.230 nan 0.000 0.447 31 F N -2.098 118.048 119.950 0.328 0.000 2.661 31 F HA 0.018 4.545 4.527 0.000 0.000 0.298 31 F C 1.082 177.132 175.800 0.416 0.000 1.137 31 F CA 0.264 58.484 58.000 0.366 0.000 1.454 31 F CB -0.208 38.948 39.000 0.260 0.000 1.103 31 F HN 0.044 nan 8.300 nan 0.000 0.577 32 H N -0.628 118.683 119.070 0.401 0.000 2.638 32 H HA 0.277 4.833 4.556 0.000 0.000 0.317 32 H C -1.375 174.125 175.328 0.288 0.000 1.006 32 H CA -1.600 54.482 56.048 0.055 0.000 1.222 32 H CB 0.107 29.869 29.762 0.000 0.000 1.419 32 H HN -0.127 nan 8.280 nan 0.000 0.489 33 W N 3.002 124.267 121.300 -0.057 0.000 2.719 33 W HA 0.500 5.160 4.660 0.000 0.000 0.352 33 W C -0.280 176.147 176.519 -0.154 0.000 1.085 33 W CA -0.711 56.563 57.345 -0.118 0.000 1.187 33 W CB 1.320 30.777 29.460 -0.004 0.000 1.417 33 W HN 0.553 nan 8.180 nan 0.000 0.557 34 Q N 1.198 121.036 119.800 0.063 0.000 2.348 34 Q HA 0.817 5.157 4.340 0.000 0.000 0.271 34 Q C -1.130 174.935 176.000 0.107 0.000 1.067 34 Q CA -0.518 55.319 55.803 0.057 0.000 0.839 34 Q CB 2.135 30.869 28.738 -0.006 0.000 1.354 34 Q HN 0.531 nan 8.270 nan 0.000 0.447 35 A N 1.143 124.025 122.820 0.104 0.000 2.566 35 A HA 0.866 5.186 4.320 0.000 0.000 0.292 35 A C -1.250 176.370 177.584 0.061 0.000 1.112 35 A CA -0.361 51.723 52.037 0.079 0.000 0.707 35 A CB 1.786 20.806 19.000 0.034 0.000 1.302 35 A HN 0.772 nan 8.150 nan 0.000 0.409 36 T N -0.655 113.895 114.554 -0.006 0.000 2.861 36 T HA 0.687 5.037 4.350 0.000 0.000 0.287 36 T C -0.424 174.219 174.700 -0.094 0.000 1.003 36 T CA -0.337 61.680 62.100 -0.138 0.000 0.977 36 T CB 0.870 69.624 68.868 -0.190 0.000 0.996 36 T HN 1.387 nan 8.240 nan 0.000 0.448 37 I N 0.114 120.636 120.570 -0.080 0.000 2.465 37 I HA 0.638 4.808 4.170 0.000 0.000 0.291 37 I C -0.547 175.639 176.117 0.114 0.000 1.014 37 I CA -1.569 59.745 61.300 0.022 0.000 1.093 37 I CB 1.890 39.904 38.000 0.022 0.000 1.267 37 I HN 0.575 nan 8.210 nan 0.000 0.431 38 M N 4.759 124.419 119.600 0.100 0.000 2.216 38 M HA 0.372 4.852 4.480 0.000 0.000 0.356 38 M C 0.780 177.225 176.300 0.243 0.000 1.205 38 M CA -0.223 55.161 55.300 0.140 0.000 1.122 38 M CB 1.238 33.886 32.600 0.079 0.000 1.571 38 M HN 0.861 nan 8.290 nan 0.000 0.464 39 G N 3.840 112.869 108.800 0.383 0.000 2.272 39 G HA2 0.240 4.200 3.960 0.000 0.000 0.247 39 G HA3 0.240 4.200 3.960 0.000 0.000 0.247 39 G C -2.737 172.325 174.900 0.270 0.000 1.272 39 G CA -0.848 44.516 45.100 0.439 0.000 0.921 39 G HN 0.346 nan 8.290 nan 0.000 0.495 40 P HA 0.069 nan 4.420 nan 0.000 0.268 40 P C -1.551 175.843 177.300 0.156 0.000 1.205 40 P CA -1.236 61.966 63.100 0.170 0.000 0.771 40 P CB 0.887 32.684 31.700 0.161 0.000 0.858 41 P HA -0.177 nan 4.420 nan 0.000 0.218 41 P C 0.597 177.945 177.300 0.081 0.000 1.148 41 P CA 1.776 64.931 63.100 0.091 0.000 0.822 41 P CB 0.164 31.905 31.700 0.069 0.000 0.784 42 E N -0.253 119.996 120.200 0.081 0.000 2.476 42 E HA 0.085 4.435 4.350 0.000 0.000 0.196 42 E C 0.937 177.579 176.600 0.071 0.000 1.029 42 E CA 0.079 56.518 56.400 0.065 0.000 0.896 42 E CB 0.046 29.779 29.700 0.056 0.000 1.012 42 E HN 0.315 nan 8.360 nan 0.000 0.475 43 S N 0.973 116.732 115.700 0.099 0.000 2.693 43 S HA 0.324 4.794 4.470 0.000 0.000 0.276 43 S C -1.721 172.879 174.600 -0.001 0.000 1.192 43 S CA -1.170 57.087 58.200 0.094 0.000 0.994 43 S CB 1.944 65.282 63.200 0.232 0.000 1.012 43 S HN -0.209 nan 8.310 nan 0.000 0.550 44 P HA 0.003 nan 4.420 nan 0.000 0.239 44 P C 0.185 177.298 177.300 -0.311 0.000 1.184 44 P CA 0.875 63.806 63.100 -0.281 0.000 0.760 44 P CB -0.373 31.089 31.700 -0.397 0.000 0.884 45 Y N -0.632 119.766 120.300 0.163 0.000 2.466 45 Y HA 0.160 4.710 4.550 0.000 0.000 0.272 45 Y C 1.642 177.693 175.900 0.251 0.000 1.169 45 Y CA -0.546 57.710 58.100 0.260 0.000 1.285 45 Y CB -0.360 38.244 38.460 0.240 0.000 1.078 45 Y HN 0.007 nan 8.280 nan 0.000 0.523 46 Q N 0.983 120.924 119.800 0.235 0.000 2.304 46 Q HA 0.137 4.477 4.340 0.000 0.000 0.301 46 Q C 1.242 177.332 176.000 0.150 0.000 1.063 46 Q CA 1.386 57.295 55.803 0.177 0.000 0.947 46 Q CB 0.419 29.222 28.738 0.107 0.000 1.201 46 Q HN 0.721 nan 8.270 nan 0.000 0.389 47 G N 2.458 111.332 108.800 0.125 0.000 2.241 47 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 47 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 47 G C 0.337 175.267 174.900 0.050 0.000 0.998 47 G CA -0.059 45.086 45.100 0.075 0.000 0.621 47 G HN 0.982 nan 8.290 nan 0.000 0.519 48 G N -0.734 108.124 108.800 0.097 0.000 2.476 48 G HA2 0.617 4.577 3.960 0.000 0.000 0.269 48 G HA3 0.617 4.577 3.960 0.000 0.000 0.269 48 G C -0.463 174.301 174.900 -0.228 0.000 1.195 48 G CA 0.268 45.300 45.100 -0.113 0.000 0.843 48 G HN 1.031 nan 8.290 nan 0.000 0.545 49 V N 1.270 120.880 119.914 -0.508 0.000 2.487 49 V HA 0.500 4.620 4.120 0.000 0.000 0.298 49 V C -1.065 174.595 176.094 -0.723 0.000 1.028 49 V CA -0.547 61.485 62.300 -0.446 0.000 0.860 49 V CB 1.184 32.808 31.823 -0.331 0.000 0.991 49 V HN 0.569 nan 8.190 nan 0.000 0.427 50 F N 4.187 124.003 119.950 -0.223 0.000 2.493 50 F HA 0.677 5.204 4.527 0.000 0.000 0.329 50 F C -0.247 175.361 175.800 -0.320 0.000 1.126 50 F CA -0.608 57.342 58.000 -0.083 0.000 0.937 50 F CB 1.521 40.648 39.000 0.212 0.000 1.146 50 F HN 0.285 nan 8.300 nan 0.000 0.442 51 F N 3.182 123.237 119.950 0.176 0.000 2.397 51 F HA 0.715 5.242 4.527 0.000 0.000 0.331 51 F C -0.437 175.331 175.800 -0.053 0.000 1.090 51 F CA -0.788 57.239 58.000 0.045 0.000 1.065 51 F CB 1.227 40.255 39.000 0.047 0.000 1.184 51 F HN 0.118 nan 8.300 nan 0.000 0.499 52 L N 0.951 122.211 121.223 0.061 0.000 2.393 52 L HA 0.593 4.933 4.340 0.000 0.000 0.260 52 L C -0.249 176.631 176.870 0.017 0.000 1.002 52 L CA -0.534 54.249 54.840 -0.096 0.000 0.818 52 L CB 2.309 44.176 42.059 -0.320 0.000 1.369 52 L HN 0.520 nan 8.230 nan 0.000 0.412 53 T N 2.065 116.629 114.554 0.016 0.000 2.823 53 T HA 0.833 5.183 4.350 0.000 0.000 0.279 53 T C -0.891 173.800 174.700 -0.016 0.000 0.998 53 T CA -0.242 61.894 62.100 0.061 0.000 0.994 53 T CB 0.496 69.443 68.868 0.131 0.000 0.960 53 T HN 0.396 nan 8.240 nan 0.000 0.448 54 I N 4.594 125.125 120.570 -0.066 0.000 2.498 54 I HA 0.429 4.599 4.170 0.000 0.000 0.290 54 I C -0.419 175.460 176.117 -0.397 0.000 1.032 54 I CA -0.887 60.262 61.300 -0.252 0.000 1.073 54 I CB 1.886 39.668 38.000 -0.363 0.000 1.251 54 I HN 0.582 nan 8.210 nan 0.000 0.426 55 H N 5.927 124.828 119.070 -0.281 0.000 2.547 55 H HA 0.401 4.957 4.556 0.000 0.000 0.342 55 H C -1.145 173.979 175.328 -0.340 0.000 1.048 55 H CA -0.518 55.417 56.048 -0.188 0.000 1.204 55 H CB 1.805 31.505 29.762 -0.103 0.000 1.493 55 H HN 0.319 nan 8.280 nan 0.000 0.511 56 F N 4.599 124.534 119.950 -0.026 0.000 2.384 56 F HA 0.218 4.745 4.527 0.000 0.000 0.338 56 F C -1.565 174.323 175.800 0.148 0.000 1.103 56 F CA -1.652 56.255 58.000 -0.154 0.000 1.157 56 F CB 0.783 39.527 39.000 -0.426 0.000 1.167 56 F HN 0.350 nan 8.300 nan 0.000 0.529 57 P HA 0.125 nan 4.420 nan 0.000 0.276 57 P C 0.330 177.841 177.300 0.353 0.000 1.252 57 P CA -0.315 62.921 63.100 0.226 0.000 0.802 57 P CB 0.942 32.717 31.700 0.124 0.000 1.035 58 T N -0.425 114.250 114.554 0.200 0.000 2.699 58 T HA -0.135 4.215 4.350 0.000 0.000 0.268 58 T C 0.731 175.596 174.700 0.275 0.000 1.036 58 T CA 1.783 64.007 62.100 0.206 0.000 1.147 58 T CB -0.630 68.272 68.868 0.058 0.000 0.862 58 T HN 0.488 nan 8.240 nan 0.000 0.446 59 D N -0.051 120.490 120.400 0.234 0.000 2.358 59 D HA 0.151 4.791 4.640 0.000 0.000 0.224 59 D C -0.117 176.383 176.300 0.333 0.000 1.123 59 D CA -0.291 53.858 54.000 0.249 0.000 0.833 59 D CB -0.426 40.483 40.800 0.181 0.000 0.946 59 D HN 0.404 nan 8.370 nan 0.000 0.505 60 Y N 2.452 122.875 120.300 0.206 0.000 2.712 60 Y HA 0.036 4.586 4.550 0.000 0.000 0.333 60 Y C -1.436 174.572 175.900 0.181 0.000 1.225 60 Y CA -1.200 57.001 58.100 0.169 0.000 1.499 60 Y CB 0.966 39.514 38.460 0.146 0.000 1.288 60 Y HN -0.018 nan 8.280 nan 0.000 0.575 61 P HA 0.051 nan 4.420 nan 0.000 0.258 61 P C 0.190 177.338 177.300 -0.253 0.000 1.416 61 P CA 0.527 63.143 63.100 -0.806 0.000 0.927 61 P CB -0.211 30.974 31.700 -0.858 0.000 1.444 62 F N 0.576 120.600 119.950 0.122 0.000 2.789 62 F HA 0.213 4.740 4.527 0.000 0.000 0.300 62 F C 1.209 177.162 175.800 0.254 0.000 1.132 62 F CA 0.568 58.700 58.000 0.219 0.000 1.404 62 F CB 0.226 39.291 39.000 0.107 0.000 1.114 62 F HN -0.214 nan 8.300 nan 0.000 0.584 63 K N 0.411 120.934 120.400 0.206 0.000 2.426 63 K HA 0.358 4.678 4.320 0.000 0.000 0.251 63 K C -2.774 173.474 176.600 -0.587 0.000 0.941 63 K CA -2.086 54.140 56.287 -0.102 0.000 0.808 63 K CB 2.361 34.869 32.500 0.014 0.000 1.265 63 K HN -0.329 nan 8.250 nan 0.000 0.432 64 P HA 0.203 nan 4.420 nan 0.000 0.276 64 P C -2.648 174.260 177.300 -0.653 0.000 1.252 64 P CA -1.645 60.520 63.100 -1.559 0.000 0.802 64 P CB 0.009 31.173 31.700 -0.894 0.000 1.035 65 P HA 0.070 nan 4.420 nan 0.000 0.272 65 P C -0.445 176.642 177.300 -0.354 0.000 1.223 65 P CA -0.039 62.758 63.100 -0.505 0.000 0.784 65 P CB 0.396 31.663 31.700 -0.722 0.000 0.923 66 K N 1.003 121.236 120.400 -0.279 0.000 2.248 66 K HA 0.426 4.746 4.320 0.000 0.000 0.281 66 K C -0.091 176.411 176.600 -0.165 0.000 1.054 66 K CA -0.629 55.559 56.287 -0.166 0.000 0.903 66 K CB 0.796 33.240 32.500 -0.092 0.000 1.077 66 K HN 0.318 nan 8.250 nan 0.000 0.474 67 V N 1.058 120.895 119.914 -0.127 0.000 2.638 67 V HA 0.857 4.977 4.120 0.000 0.000 0.306 67 V C -0.458 175.608 176.094 -0.047 0.000 1.052 67 V CA -0.926 61.303 62.300 -0.118 0.000 0.885 67 V CB 1.827 33.563 31.823 -0.145 0.000 0.999 67 V HN 0.967 nan 8.190 nan 0.000 0.424 68 A N 3.565 126.368 122.820 -0.027 0.000 2.515 68 A HA 0.881 5.201 4.320 0.000 0.000 0.298 68 A C -1.120 176.495 177.584 0.052 0.000 1.059 68 A CA -0.521 51.550 52.037 0.056 0.000 0.698 68 A CB 1.140 20.180 19.000 0.067 0.000 1.289 68 A HN 0.588 nan 8.150 nan 0.000 0.404 69 F N 0.946 120.904 119.950 0.013 0.000 2.459 69 F HA 0.330 4.857 4.527 0.000 0.000 0.346 69 F C 1.908 177.765 175.800 0.095 0.000 1.128 69 F CA 1.352 59.389 58.000 0.061 0.000 1.268 69 F CB 1.556 40.580 39.000 0.040 0.000 1.161 69 F HN 0.654 nan 8.300 nan 0.000 0.583 70 T N -2.785 111.945 114.554 0.292 0.000 3.040 70 T HA 0.176 4.526 4.350 0.000 0.000 0.266 70 T C 0.258 175.125 174.700 0.278 0.000 1.005 70 T CA -0.160 62.080 62.100 0.234 0.000 0.906 70 T CB -0.230 68.737 68.868 0.164 0.000 1.082 70 T HN 0.416 nan 8.240 nan 0.000 0.531 71 T N 3.232 118.033 114.554 0.410 0.000 2.797 71 T HA 0.521 4.872 4.350 0.000 0.000 0.279 71 T C -0.121 174.823 174.700 0.405 0.000 0.991 71 T CA -0.878 61.468 62.100 0.410 0.000 0.979 71 T CB 1.337 70.507 68.868 0.503 0.000 0.943 71 T HN 0.053 nan 8.240 nan 0.000 0.444 72 R N 2.262 122.917 120.500 0.258 0.000 2.570 72 R HA 0.399 4.739 4.340 0.000 0.000 0.277 72 R C -0.290 176.345 176.300 0.560 0.000 1.039 72 R CA -0.069 56.189 56.100 0.264 0.000 1.065 72 R CB -0.028 30.140 30.300 -0.220 0.000 0.964 72 R HN 0.695 nan 8.270 nan 0.000 0.428 73 I N 1.819 122.683 120.570 0.489 0.000 2.775 73 I HA 0.178 4.348 4.170 0.000 0.000 0.295 73 I C -1.558 174.506 176.117 -0.088 0.000 1.287 73 I CA -1.072 60.412 61.300 0.307 0.000 1.029 73 I CB 1.995 39.830 38.000 -0.276 0.000 1.282 73 I HN 0.554 nan 8.210 nan 0.000 0.426 74 Y N 7.666 127.741 120.300 -0.375 0.000 2.454 74 Y HA 0.501 5.051 4.550 0.000 0.000 0.345 74 Y C -0.876 174.867 175.900 -0.260 0.000 0.970 74 Y CA 0.234 57.808 58.100 -0.877 0.000 1.204 74 Y CB 0.098 37.785 38.460 -1.287 0.000 1.122 74 Y HN 0.516 nan 8.280 nan 0.000 0.514 75 H N 7.740 126.447 119.070 -0.604 0.000 3.123 75 H HA 0.192 4.748 4.556 0.000 0.000 0.346 75 H C -2.553 172.577 175.328 -0.330 0.000 1.138 75 H CA -1.639 54.241 56.048 -0.281 0.000 1.273 75 H CB 2.942 32.513 29.762 -0.320 0.000 1.926 75 H HN 0.357 nan 8.280 nan 0.000 0.524 76 P HA -0.031 nan 4.420 nan 0.000 0.226 76 P C 0.046 177.310 177.300 -0.061 0.000 1.153 76 P CA 1.007 63.983 63.100 -0.205 0.000 0.777 76 P CB 0.491 32.001 31.700 -0.317 0.000 0.794 77 N N -0.782 118.022 118.700 0.173 0.000 2.203 77 N HA 0.222 4.962 4.740 0.000 0.000 0.207 77 N C 0.056 175.517 175.510 -0.082 0.000 1.130 77 N CA -0.009 53.066 53.050 0.042 0.000 0.861 77 N CB 0.286 38.806 38.487 0.055 0.000 1.005 77 N HN 0.154 nan 8.380 nan 0.000 0.507 78 I N 1.136 121.626 120.570 -0.133 0.000 2.500 78 I HA 0.223 4.393 4.170 0.000 0.000 0.286 78 I C -0.902 175.109 176.117 -0.177 0.000 1.063 78 I CA -1.128 60.027 61.300 -0.241 0.000 1.062 78 I CB 1.425 39.091 38.000 -0.557 0.000 1.223 78 I HN 0.048 nan 8.210 nan 0.000 0.435 79 N N 3.213 121.854 118.700 -0.099 0.000 2.476 79 N HA 0.196 4.936 4.740 0.000 0.000 0.287 79 N C 0.879 176.386 175.510 -0.005 0.000 1.262 79 N CA -0.494 52.523 53.050 -0.055 0.000 0.980 79 N CB 0.566 39.037 38.487 -0.026 0.000 1.163 79 N HN 0.503 nan 8.380 nan 0.000 0.592 80 S N -1.526 114.203 115.700 0.049 0.000 2.515 80 S HA -0.021 4.449 4.470 0.000 0.000 0.231 80 S C 0.565 175.208 174.600 0.072 0.000 0.987 80 S CA 0.135 58.399 58.200 0.108 0.000 0.936 80 S CB -0.580 62.708 63.200 0.148 0.000 0.766 80 S HN 0.559 nan 8.310 nan 0.000 0.528 81 N N 1.430 120.160 118.700 0.050 0.000 2.398 81 N HA 0.179 4.919 4.740 0.000 0.000 0.188 81 N C 1.340 176.890 175.510 0.067 0.000 1.122 81 N CA 0.786 53.864 53.050 0.048 0.000 0.866 81 N CB 0.180 38.686 38.487 0.031 0.000 0.970 81 N HN 0.676 nan 8.380 nan 0.000 0.462 82 G N 0.053 108.899 108.800 0.075 0.000 2.179 82 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 82 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 82 G C 0.065 175.035 174.900 0.118 0.000 0.977 82 G CA 0.256 45.435 45.100 0.132 0.000 0.641 82 G HN 0.324 nan 8.290 nan 0.000 0.533 83 S N 0.022 115.753 115.700 0.052 0.000 2.572 83 S HA 0.561 5.031 4.470 0.000 0.000 0.279 83 S C 0.485 175.094 174.600 0.016 0.000 1.341 83 S CA 0.228 58.448 58.200 0.034 0.000 1.043 83 S CB 0.978 64.183 63.200 0.009 0.000 0.887 83 S HN 0.425 nan 8.310 nan 0.000 0.516 84 I N 1.604 122.187 120.570 0.022 0.000 2.436 84 I HA 0.290 4.460 4.170 0.000 0.000 0.289 84 I C -0.735 175.374 176.117 -0.013 0.000 1.010 84 I CA -0.450 60.851 61.300 0.002 0.000 1.098 84 I CB 1.590 39.622 38.000 0.053 0.000 1.266 84 I HN 0.493 nan 8.210 nan 0.000 0.434 85 C N 6.974 126.257 119.300 -0.029 0.000 2.223 85 C HA 0.664 5.124 4.460 0.000 0.000 0.324 85 C C -0.383 174.599 174.990 -0.013 0.000 1.196 85 C CA -0.308 58.699 59.018 -0.018 0.000 1.628 85 C CB -0.180 27.547 27.740 -0.021 0.000 2.229 85 C HN 0.500 nan 8.230 nan 0.000 0.486 86 L N 3.302 124.527 121.223 0.002 0.000 2.505 86 L HA 0.478 4.818 4.340 0.000 0.000 0.266 86 L C 0.523 177.413 176.870 0.033 0.000 0.954 86 L CA 0.644 55.492 54.840 0.013 0.000 0.852 86 L CB 1.006 43.074 42.059 0.015 0.000 1.282 86 L HN 0.734 nan 8.230 nan 0.000 0.403 87 D N 4.205 124.625 120.400 0.034 0.000 2.158 87 D HA -0.234 4.406 4.640 0.000 0.000 0.197 87 D C 1.586 177.937 176.300 0.085 0.000 0.995 87 D CA 2.375 56.404 54.000 0.047 0.000 0.846 87 D CB -0.634 40.187 40.800 0.034 0.000 0.941 87 D HN 0.806 nan 8.370 nan 0.000 0.456 88 I N -2.891 117.739 120.570 0.101 0.000 2.756 88 I HA 0.056 4.226 4.170 0.000 0.000 0.262 88 I C 2.039 178.333 176.117 0.295 0.000 1.225 88 I CA 0.718 62.126 61.300 0.180 0.000 1.472 88 I CB -0.110 37.977 38.000 0.145 0.000 1.094 88 I HN 0.155 nan 8.210 nan 0.000 0.454 89 L N 0.475 121.796 121.223 0.163 0.000 2.591 89 L HA 0.226 4.566 4.340 0.000 0.000 0.228 89 L C 2.197 179.098 176.870 0.052 0.000 1.133 89 L CA 0.449 55.340 54.840 0.086 0.000 0.880 89 L CB -0.571 41.499 42.059 0.018 0.000 1.033 89 L HN 0.461 nan 8.230 nan 0.000 0.450 90 R N -0.190 120.369 120.500 0.099 0.000 2.719 90 R HA 0.181 4.521 4.340 0.000 0.000 0.102 90 R C 1.953 178.327 176.300 0.123 0.000 1.083 90 R CA 0.468 56.614 56.100 0.076 0.000 0.894 90 R CB -1.087 29.239 30.300 0.043 0.000 0.769 90 R HN 0.113 nan 8.270 nan 0.000 0.373 91 S N 0.159 115.914 115.700 0.091 0.000 2.447 91 S HA -0.097 4.373 4.470 0.000 0.000 0.233 91 S C 0.935 175.595 174.600 0.101 0.000 1.006 91 S CA 1.337 59.589 58.200 0.088 0.000 0.957 91 S CB 0.253 63.486 63.200 0.055 0.000 0.773 91 S HN 0.546 nan 8.310 nan 0.000 0.507 92 Q N 0.077 119.943 119.800 0.109 0.000 2.204 92 Q HA 0.210 4.551 4.340 0.000 0.000 0.209 92 Q C -0.156 175.903 176.000 0.098 0.000 0.861 92 Q CA -0.371 55.478 55.803 0.077 0.000 0.971 92 Q CB -0.134 28.631 28.738 0.044 0.000 1.095 92 Q HN 0.753 nan 8.270 nan 0.000 0.486 93 W N 1.790 123.091 121.300 0.003 0.000 2.193 93 W HA 0.162 4.822 4.660 0.000 0.000 0.338 93 W C -0.331 176.178 176.519 -0.017 0.000 1.310 93 W CA 0.778 58.122 57.345 -0.001 0.000 1.243 93 W CB 0.817 30.285 29.460 0.014 0.000 1.165 93 W HN -0.034 nan 8.180 nan 0.000 0.566 94 S N 5.738 120.703 115.700 -1.225 0.000 2.541 94 S HA 0.436 4.906 4.470 0.000 0.000 0.280 94 S C -1.960 171.825 174.600 -1.358 0.000 1.112 94 S CA -1.491 56.144 58.200 -0.941 0.000 0.925 94 S CB 2.243 65.125 63.200 -0.530 0.000 1.067 94 S HN 0.290 nan 8.310 nan 0.000 0.479 95 P HA 0.087 nan 4.420 nan 0.000 0.228 95 P C 1.068 178.041 177.300 -0.545 0.000 1.151 95 P CA 0.929 63.629 63.100 -0.667 0.000 0.770 95 P CB -0.029 31.195 31.700 -0.794 0.000 0.786 96 A N -0.933 121.592 122.820 -0.491 0.000 2.067 96 A HA -0.044 4.276 4.320 0.000 0.000 0.219 96 A C 1.094 178.480 177.584 -0.330 0.000 1.158 96 A CA 0.617 52.452 52.037 -0.338 0.000 0.661 96 A CB -1.048 17.794 19.000 -0.263 0.000 0.801 96 A HN 0.155 nan 8.150 nan 0.000 0.452 97 L N 0.976 121.886 121.223 -0.522 0.000 2.417 97 L HA 0.328 4.668 4.340 0.000 0.000 0.268 97 L C 0.785 177.599 176.870 -0.093 0.000 1.158 97 L CA -0.250 54.369 54.840 -0.370 0.000 0.819 97 L CB 1.249 42.946 42.059 -0.604 0.000 1.112 97 L HN 0.383 nan 8.230 nan 0.000 0.458 98 T N -1.451 113.140 114.554 0.062 0.000 2.940 98 T HA 0.324 4.674 4.350 0.000 0.000 0.288 98 T C 0.732 175.571 174.700 0.232 0.000 1.045 98 T CA -0.755 61.455 62.100 0.183 0.000 1.018 98 T CB 1.700 70.623 68.868 0.091 0.000 1.151 98 T HN 0.389 nan 8.240 nan 0.000 0.529 99 I N 1.102 121.802 120.570 0.217 0.000 2.361 99 I HA -0.079 4.091 4.170 0.000 0.000 0.251 99 I C 2.417 178.588 176.117 0.091 0.000 1.133 99 I CA 1.515 62.886 61.300 0.118 0.000 1.413 99 I CB -0.692 37.301 38.000 -0.012 0.000 1.073 99 I HN 0.778 nan 8.210 nan 0.000 0.424 100 S N 0.397 116.158 115.700 0.102 0.000 2.368 100 S HA -0.194 4.276 4.470 0.000 0.000 0.225 100 S C 1.958 176.597 174.600 0.065 0.000 1.030 100 S CA 1.335 59.588 58.200 0.088 0.000 0.999 100 S CB -0.299 62.954 63.200 0.089 0.000 0.844 100 S HN 0.465 nan 8.310 nan 0.000 0.459 101 K N 0.715 121.153 120.400 0.063 0.000 2.097 101 K HA -0.020 4.300 4.320 0.000 0.000 0.206 101 K C 2.053 178.686 176.600 0.056 0.000 1.049 101 K CA 1.020 57.334 56.287 0.045 0.000 0.933 101 K CB -0.379 32.134 32.500 0.020 0.000 0.717 101 K HN 0.163 nan 8.250 nan 0.000 0.442 102 V N 2.004 121.972 119.914 0.090 0.000 2.295 102 V HA -0.251 3.870 4.120 0.000 0.000 0.246 102 V C 2.234 178.350 176.094 0.037 0.000 1.049 102 V CA 1.647 64.001 62.300 0.090 0.000 1.024 102 V CB -0.411 31.485 31.823 0.122 0.000 0.648 102 V HN 0.269 nan 8.190 nan 0.000 0.447 103 L N -0.863 120.375 121.223 0.025 0.000 2.046 103 L HA -0.181 4.159 4.340 0.000 0.000 0.208 103 L C 2.379 179.255 176.870 0.011 0.000 1.077 103 L CA 1.429 56.269 54.840 -0.000 0.000 0.747 103 L CB -0.510 41.553 42.059 0.007 0.000 0.896 103 L HN 0.297 nan 8.230 nan 0.000 0.432 104 L N -1.145 120.094 121.223 0.025 0.000 2.093 104 L HA -0.167 4.173 4.340 0.000 0.000 0.208 104 L C 2.667 179.551 176.870 0.024 0.000 1.085 104 L CA 0.884 55.739 54.840 0.026 0.000 0.755 104 L CB -0.422 41.654 42.059 0.029 0.000 0.904 104 L HN 0.184 nan 8.230 nan 0.000 0.435 105 S N 0.070 115.785 115.700 0.025 0.000 2.383 105 S HA -0.101 4.369 4.470 0.000 0.000 0.227 105 S C 1.954 176.564 174.600 0.016 0.000 1.026 105 S CA 1.129 59.343 58.200 0.023 0.000 0.981 105 S CB -0.214 63.004 63.200 0.030 0.000 0.818 105 S HN 0.295 nan 8.310 nan 0.000 0.472 106 I N 0.644 121.220 120.570 0.009 0.000 2.226 106 I HA -0.220 3.950 4.170 0.000 0.000 0.245 106 I C 2.625 178.737 176.117 -0.007 0.000 1.100 106 I CA 0.662 61.961 61.300 -0.001 0.000 1.374 106 I CB -0.436 37.564 38.000 -0.000 0.000 1.057 106 I HN 0.386 nan 8.210 nan 0.000 0.413 107 C N 0.022 119.327 119.300 0.007 0.000 2.413 107 C HA -0.211 4.249 4.460 0.000 0.000 0.276 107 C C 3.386 178.398 174.990 0.036 0.000 1.248 107 C CA 1.863 60.893 59.018 0.020 0.000 1.742 107 C CB -0.836 26.925 27.740 0.035 0.000 2.017 107 C HN 0.575 nan 8.230 nan 0.000 0.481 108 S N -0.456 115.265 115.700 0.035 0.000 2.382 108 S HA -0.164 4.306 4.470 0.000 0.000 0.228 108 S C 1.738 176.371 174.600 0.055 0.000 1.027 108 S CA 1.572 59.800 58.200 0.046 0.000 0.991 108 S CB -0.436 62.786 63.200 0.035 0.000 0.823 108 S HN 0.580 nan 8.310 nan 0.000 0.469 109 L N 0.937 122.181 121.223 0.035 0.000 2.141 109 L HA 0.132 4.472 4.340 0.000 0.000 0.209 109 L C 1.920 178.878 176.870 0.148 0.000 1.094 109 L CA 1.345 56.216 54.840 0.050 0.000 0.763 109 L CB -0.609 41.439 42.059 -0.019 0.000 0.908 109 L HN 0.285 nan 8.230 nan 0.000 0.437 110 L N -1.204 120.047 121.223 0.047 0.000 2.083 110 L HA -0.229 4.112 4.340 0.000 0.000 0.209 110 L C 2.723 179.777 176.870 0.308 0.000 1.083 110 L CA 1.713 56.611 54.840 0.097 0.000 0.752 110 L CB -1.244 40.723 42.059 -0.153 0.000 0.899 110 L HN 0.462 nan 8.230 nan 0.000 0.433 111 C N -0.790 118.630 119.300 0.200 0.000 2.440 111 C HA -0.087 4.373 4.460 0.000 0.000 0.278 111 C C 1.056 176.149 174.990 0.173 0.000 1.295 111 C CA 0.595 59.728 59.018 0.191 0.000 1.738 111 C CB -0.602 27.215 27.740 0.128 0.000 1.987 111 C HN 0.552 nan 8.230 nan 0.000 0.492 112 D N -0.634 119.847 120.400 0.134 0.000 2.429 112 D HA 0.364 5.004 4.640 0.000 0.000 0.255 112 D C -2.728 173.571 176.300 -0.002 0.000 1.257 112 D CA -1.452 52.599 54.000 0.086 0.000 0.890 112 D CB 0.889 41.732 40.800 0.072 0.000 1.267 112 D HN 0.145 nan 8.370 nan 0.000 0.521 113 P HA 0.155 nan 4.420 nan 0.000 0.270 113 P C -0.429 176.607 177.300 -0.440 0.000 1.223 113 P CA -0.290 62.539 63.100 -0.452 0.000 0.785 113 P CB 0.516 31.510 31.700 -1.177 0.000 0.923 114 N N 2.153 120.676 118.700 -0.295 0.000 2.706 114 N HA 0.189 4.929 4.740 0.000 0.000 0.240 114 N C -1.979 173.417 175.510 -0.191 0.000 1.039 114 N CA -2.484 50.457 53.050 -0.182 0.000 0.888 114 N CB 0.620 39.063 38.487 -0.073 0.000 1.128 114 N HN 0.159 nan 8.380 nan 0.000 0.512 115 P HA 0.050 nan 4.420 nan 0.000 0.237 115 P C -0.116 177.150 177.300 -0.056 0.000 1.178 115 P CA 0.606 63.630 63.100 -0.127 0.000 0.766 115 P CB 0.637 32.327 31.700 -0.018 0.000 0.876 116 D N 0.198 120.573 120.400 -0.041 0.000 2.348 116 D HA -0.007 4.633 4.640 0.000 0.000 0.211 116 D C -0.095 176.191 176.300 -0.024 0.000 0.998 116 D CA 0.868 54.854 54.000 -0.022 0.000 0.873 116 D CB -0.178 40.615 40.800 -0.011 0.000 0.925 116 D HN 0.265 nan 8.370 nan 0.000 0.524 117 D N 0.640 121.020 120.400 -0.034 0.000 2.886 117 D HA 0.152 4.793 4.640 0.000 0.000 0.355 117 D C -2.451 173.828 176.300 -0.035 0.000 1.274 117 D CA -1.146 52.839 54.000 -0.026 0.000 0.836 117 D CB 1.607 42.396 40.800 -0.018 0.000 1.109 117 D HN 0.093 nan 8.370 nan 0.000 0.488 118 P HA 0.155 nan 4.420 nan 0.000 0.281 118 P C -0.018 177.257 177.300 -0.041 0.000 1.264 118 P CA -0.672 62.396 63.100 -0.052 0.000 0.824 118 P CB 2.167 33.833 31.700 -0.057 0.000 1.092 119 L N 1.433 122.628 121.223 -0.048 0.000 2.685 119 L HA 0.251 4.591 4.340 0.000 0.000 0.235 119 L C 0.057 176.898 176.870 -0.047 0.000 1.070 119 L CA 0.907 55.722 54.840 -0.042 0.000 0.888 119 L CB 0.449 42.481 42.059 -0.044 0.000 1.203 119 L HN 0.034 nan 8.230 nan 0.000 0.499 120 V N 1.447 121.320 119.914 -0.068 0.000 2.289 120 V HA 0.342 4.462 4.120 0.000 0.000 0.272 120 V C -1.752 174.302 176.094 -0.067 0.000 1.026 120 V CA -0.927 61.328 62.300 -0.075 0.000 0.807 120 V CB 0.846 32.591 31.823 -0.130 0.000 1.044 120 V HN 0.029 nan 8.190 nan 0.000 0.443 121 P HA -0.108 nan 4.420 nan 0.000 0.218 121 P C 1.319 178.612 177.300 -0.012 0.000 1.148 121 P CA 1.082 64.168 63.100 -0.023 0.000 0.822 121 P CB 0.516 32.210 31.700 -0.010 0.000 0.784 122 E N -0.586 119.611 120.200 -0.004 0.000 2.077 122 E HA -0.138 4.212 4.350 0.000 0.000 0.193 122 E C 1.971 178.589 176.600 0.029 0.000 0.989 122 E CA 1.041 57.456 56.400 0.024 0.000 0.800 122 E CB -0.843 28.885 29.700 0.046 0.000 0.746 122 E HN 0.275 nan 8.360 nan 0.000 0.452 123 I N 0.526 121.072 120.570 -0.040 0.000 2.353 123 I HA -0.202 3.968 4.170 0.000 0.000 0.248 123 I C 2.345 178.465 176.117 0.004 0.000 1.119 123 I CA 0.793 62.053 61.300 -0.067 0.000 1.417 123 I CB -0.380 37.386 38.000 -0.391 0.000 1.078 123 I HN 0.094 nan 8.210 nan 0.000 0.421 124 A N 1.199 123.989 122.820 -0.049 0.000 1.908 124 A HA -0.278 4.042 4.320 0.000 0.000 0.218 124 A C 2.451 180.055 177.584 0.034 0.000 1.181 124 A CA 2.098 54.111 52.037 -0.040 0.000 0.627 124 A CB -0.704 18.263 19.000 -0.055 0.000 0.818 124 A HN 0.375 nan 8.150 nan 0.000 0.445 125 R N -0.738 119.782 120.500 0.033 0.000 2.081 125 R HA -0.103 4.238 4.340 0.000 0.000 0.235 125 R C 1.845 178.180 176.300 0.057 0.000 1.131 125 R CA 1.630 57.753 56.100 0.039 0.000 0.960 125 R CB -0.291 30.029 30.300 0.033 0.000 0.856 125 R HN 0.407 nan 8.270 nan 0.000 0.436 126 I N 0.454 121.086 120.570 0.103 0.000 2.226 126 I HA -0.268 3.902 4.170 0.000 0.000 0.245 126 I C 2.147 178.339 176.117 0.124 0.000 1.100 126 I CA 1.252 62.639 61.300 0.146 0.000 1.374 126 I CB -1.356 36.791 38.000 0.246 0.000 1.057 126 I HN 0.248 nan 8.210 nan 0.000 0.413 127 Y N 1.932 122.198 120.300 -0.057 0.000 2.128 127 Y HA -0.318 4.232 4.550 0.000 0.000 0.284 127 Y C 2.744 178.505 175.900 -0.232 0.000 1.154 127 Y CA 2.478 60.349 58.100 -0.382 0.000 1.149 127 Y CB -0.237 37.783 38.460 -0.734 0.000 0.976 127 Y HN 0.078 nan 8.280 nan 0.000 0.505 128 K N -0.915 119.430 120.400 -0.092 0.000 2.103 128 K HA -0.113 4.207 4.320 0.000 0.000 0.204 128 K C 1.726 178.233 176.600 -0.155 0.000 1.052 128 K CA 1.821 58.030 56.287 -0.130 0.000 0.945 128 K CB -0.139 32.363 32.500 0.005 0.000 0.722 128 K HN 0.527 nan 8.250 nan 0.000 0.443 129 T N -3.516 110.981 114.554 -0.094 0.000 2.975 129 T HA 0.086 4.436 4.350 0.000 0.000 0.257 129 T C 0.142 174.810 174.700 -0.053 0.000 1.003 129 T CA -0.240 61.822 62.100 -0.062 0.000 0.932 129 T CB 0.462 69.316 68.868 -0.024 0.000 1.087 129 T HN -0.013 nan 8.240 nan 0.000 0.512 130 D N 0.520 120.891 120.400 -0.049 0.000 2.846 130 D HA 0.341 4.982 4.640 0.000 0.000 0.279 130 D C 0.998 177.297 176.300 -0.003 0.000 1.222 130 D CA -0.397 53.595 54.000 -0.014 0.000 0.769 130 D CB 0.944 41.759 40.800 0.024 0.000 1.299 130 D HN -0.039 nan 8.370 nan 0.000 0.537 131 R N 0.932 121.389 120.500 -0.072 0.000 2.120 131 R HA -0.085 4.255 4.340 0.000 0.000 0.234 131 R C 1.712 178.034 176.300 0.036 0.000 1.123 131 R CA 1.811 57.868 56.100 -0.072 0.000 0.975 131 R CB -0.029 30.164 30.300 -0.179 0.000 0.866 131 R HN 0.454 nan 8.270 nan 0.000 0.446 132 E N -0.071 120.135 120.200 0.010 0.000 2.058 132 E HA -0.278 4.072 4.350 0.000 0.000 0.194 132 E C 2.034 178.650 176.600 0.027 0.000 0.997 132 E CA 1.457 57.866 56.400 0.014 0.000 0.801 132 E CB -0.141 29.558 29.700 -0.001 0.000 0.746 132 E HN 0.306 nan 8.360 nan 0.000 0.450 133 R N -0.703 119.822 120.500 0.041 0.000 2.081 133 R HA -0.203 4.137 4.340 0.000 0.000 0.235 133 R C 2.386 178.715 176.300 0.048 0.000 1.131 133 R CA 1.609 57.730 56.100 0.035 0.000 0.960 133 R CB -0.513 29.817 30.300 0.050 0.000 0.856 133 R HN 0.325 nan 8.270 nan 0.000 0.436 134 Y N 1.725 122.038 120.300 0.022 0.000 2.114 134 Y HA -0.286 4.264 4.550 0.000 0.000 0.282 134 Y C 1.886 177.797 175.900 0.017 0.000 1.165 134 Y CA 2.202 60.359 58.100 0.095 0.000 1.148 134 Y CB -0.266 38.273 38.460 0.131 0.000 0.972 134 Y HN 0.186 nan 8.280 nan 0.000 0.504 135 N N 0.254 118.994 118.700 0.066 0.000 2.120 135 N HA -0.179 4.561 4.740 0.000 0.000 0.188 135 N C 1.748 177.166 175.510 -0.153 0.000 1.024 135 N CA 1.787 54.802 53.050 -0.058 0.000 0.852 135 N CB -0.471 38.028 38.487 0.020 0.000 1.003 135 N HN 0.584 nan 8.380 nan 0.000 0.424 136 Q N 0.249 119.982 119.800 -0.112 0.000 2.084 136 Q HA 0.003 4.343 4.340 0.000 0.000 0.202 136 Q C 2.157 178.052 176.000 -0.175 0.000 0.978 136 Q CA 0.869 56.604 55.803 -0.113 0.000 0.844 136 Q CB -0.104 28.590 28.738 -0.073 0.000 0.898 136 Q HN 0.340 nan 8.270 nan 0.000 0.426 137 L N -0.015 121.027 121.223 -0.301 0.000 2.056 137 L HA -0.148 4.192 4.340 0.000 0.000 0.207 137 L C 2.486 179.058 176.870 -0.497 0.000 1.078 137 L CA 0.868 55.416 54.840 -0.486 0.000 0.749 137 L CB -0.540 40.943 42.059 -0.961 0.000 0.901 137 L HN 0.220 nan 8.230 nan 0.000 0.433 138 A N 1.064 123.561 122.820 -0.538 0.000 1.933 138 A HA -0.236 4.085 4.320 0.000 0.000 0.218 138 A C 2.340 179.853 177.584 -0.119 0.000 1.175 138 A CA 1.853 53.695 52.037 -0.324 0.000 0.628 138 A CB -0.546 18.100 19.000 -0.591 0.000 0.814 138 A HN 0.532 nan 8.150 nan 0.000 0.444 139 R N 0.069 120.483 120.500 -0.144 0.000 2.081 139 R HA -0.122 4.218 4.340 0.000 0.000 0.235 139 R C 2.017 178.333 176.300 0.026 0.000 1.131 139 R CA 1.801 57.874 56.100 -0.045 0.000 0.960 139 R CB -0.625 29.639 30.300 -0.060 0.000 0.856 139 R HN 0.584 nan 8.270 nan 0.000 0.436 140 E N 0.062 120.270 120.200 0.014 0.000 2.051 140 E HA -0.197 4.153 4.350 0.000 0.000 0.192 140 E C 1.485 178.133 176.600 0.080 0.000 0.991 140 E CA 1.386 57.798 56.400 0.020 0.000 0.799 140 E CB -0.180 29.519 29.700 -0.001 0.000 0.748 140 E HN 0.485 nan 8.360 nan 0.000 0.449 141 W N 0.958 122.227 121.300 -0.051 0.000 2.363 141 W HA -0.122 4.538 4.660 0.000 0.000 0.296 141 W C 2.551 179.165 176.519 0.157 0.000 1.212 141 W CA 1.823 59.228 57.345 0.100 0.000 1.260 141 W CB -0.771 28.882 29.460 0.321 0.000 1.131 141 W HN 0.112 nan 8.180 nan 0.000 0.530 142 T N -0.067 114.740 114.554 0.422 0.000 2.708 142 T HA -0.255 4.095 4.350 0.000 0.000 0.266 142 T C 1.655 176.435 174.700 0.133 0.000 1.037 142 T CA 1.788 64.101 62.100 0.355 0.000 1.146 142 T CB -0.385 68.696 68.868 0.355 0.000 0.865 142 T HN 0.261 nan 8.240 nan 0.000 0.435 143 Q N 0.505 120.335 119.800 0.049 0.000 2.119 143 Q HA -0.040 4.300 4.340 0.000 0.000 0.201 143 Q C 2.404 178.329 176.000 -0.126 0.000 0.972 143 Q CA 1.065 56.849 55.803 -0.033 0.000 0.847 143 Q CB -0.098 28.615 28.738 -0.041 0.000 0.903 143 Q HN 0.464 nan 8.270 nan 0.000 0.433 144 K N -0.483 119.745 120.400 -0.286 0.000 2.103 144 K HA -0.112 4.208 4.320 0.000 0.000 0.204 144 K C 1.195 177.507 176.600 -0.480 0.000 1.052 144 K CA 1.203 57.142 56.287 -0.579 0.000 0.945 144 K CB 0.197 31.955 32.500 -1.237 0.000 0.722 144 K HN 0.232 nan 8.250 nan 0.000 0.443 145 Y N -1.868 118.449 120.300 0.028 0.000 2.467 145 Y HA 0.316 4.866 4.550 0.000 0.000 0.259 145 Y C 1.424 177.336 175.900 0.020 0.000 1.084 145 Y CA -0.220 57.902 58.100 0.038 0.000 1.275 145 Y CB 0.531 39.045 38.460 0.090 0.000 1.208 145 Y HN -0.071 nan 8.280 nan 0.000 0.511 146 A N -0.536 122.338 122.820 0.090 0.000 2.470 146 A HA 0.402 4.722 4.320 0.000 0.000 0.251 146 A C 0.559 178.056 177.584 -0.144 0.000 1.245 146 A CA -0.014 51.930 52.037 -0.154 0.000 0.932 146 A CB -0.029 18.640 19.000 -0.552 0.000 1.037 146 A HN 0.001 nan 8.150 nan 0.000 0.522 147 M N 0.000 119.574 119.600 -0.044 0.000 2.572 147 M HA 0.000 4.480 4.480 0.000 0.000 0.227 147 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 147 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 147 M HN 0.000 nan 8.290 nan 0.000 0.411