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 1mtj_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRVKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.306 176.300 0.011 0.000 1.140 0 M CA 0.000 55.301 55.300 0.002 0.000 0.988 0 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 1 V N 1.922 121.835 119.914 -0.001 0.000 2.711 1 V HA 0.487 4.606 4.120 -0.001 0.000 0.304 1 V C -0.931 175.150 176.094 -0.023 0.000 1.097 1 V CA -0.578 61.734 62.300 0.019 0.000 0.906 1 V CB 2.104 33.940 31.823 0.021 0.000 1.015 1 V HN 0.707 nan 8.190 nan 0.000 0.427 2 L N 3.605 124.799 121.223 -0.049 0.000 2.418 2 L HA 0.550 4.889 4.340 -0.001 0.000 0.265 2 L C 0.980 177.794 176.870 -0.093 0.000 1.143 2 L CA 0.715 55.398 54.840 -0.263 0.000 0.809 2 L CB 1.624 43.124 42.059 -0.931 0.000 1.124 2 L HN 0.902 nan 8.230 nan 0.000 0.456 3 S N 0.243 115.877 115.700 -0.111 0.000 2.624 3 S HA 0.167 4.636 4.470 -0.001 0.000 0.263 3 S C 0.948 175.601 174.600 0.088 0.000 1.287 3 S CA -0.277 57.927 58.200 0.007 0.000 0.990 3 S CB 0.924 64.116 63.200 -0.014 0.000 0.950 3 S HN 0.622 nan 8.310 nan 0.000 0.561 4 E N 1.544 121.840 120.200 0.161 0.000 2.085 4 E HA -0.042 4.307 4.350 -0.001 0.000 0.194 4 E C 2.016 178.708 176.600 0.154 0.000 0.994 4 E CA 1.925 58.458 56.400 0.221 0.000 0.801 4 E CB -1.170 28.617 29.700 0.145 0.000 0.743 4 E HN 0.852 nan 8.360 nan 0.000 0.453 5 G N 0.121 108.962 108.800 0.069 0.000 2.422 5 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.218 5 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.218 5 G C 1.422 176.330 174.900 0.014 0.000 1.146 5 G CA 0.887 46.010 45.100 0.038 0.000 0.769 5 G HN 0.372 nan 8.290 nan 0.000 0.547 6 E N -0.417 119.749 120.200 -0.057 0.000 2.072 6 E HA -0.117 4.232 4.350 -0.001 0.000 0.191 6 E C 2.198 178.713 176.600 -0.140 0.000 0.985 6 E CA 0.674 56.984 56.400 -0.150 0.000 0.801 6 E CB -0.216 29.312 29.700 -0.286 0.000 0.750 6 E HN 0.702 nan 8.360 nan 0.000 0.452 7 W N 1.425 122.743 121.300 0.031 0.000 2.338 7 W HA -0.214 4.446 4.660 -0.001 0.000 0.304 7 W C 2.577 179.129 176.519 0.056 0.000 1.212 7 W CA 0.385 57.751 57.345 0.036 0.000 1.264 7 W CB 0.008 29.485 29.460 0.028 0.000 1.142 7 W HN 0.080 nan 8.180 nan 0.000 0.512 8 Q N 0.209 120.165 119.800 0.260 0.000 2.084 8 Q HA -0.162 4.177 4.340 -0.001 0.000 0.202 8 Q C 2.227 178.340 176.000 0.188 0.000 0.978 8 Q CA 1.391 57.310 55.803 0.193 0.000 0.844 8 Q CB -1.042 27.770 28.738 0.123 0.000 0.898 8 Q HN 0.458 nan 8.270 nan 0.000 0.426 9 L N -0.324 120.982 121.223 0.139 0.000 2.046 9 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 9 L C 2.434 179.437 176.870 0.222 0.000 1.077 9 L CA 0.774 55.706 54.840 0.153 0.000 0.747 9 L CB -0.534 41.569 42.059 0.073 0.000 0.896 9 L HN 0.030 nan 8.230 nan 0.000 0.432 10 V N 0.028 120.062 119.914 0.201 0.000 2.307 10 V HA -0.265 3.854 4.120 -0.001 0.000 0.245 10 V C 2.253 178.524 176.094 0.295 0.000 1.045 10 V CA 1.629 64.074 62.300 0.242 0.000 1.024 10 V CB -0.293 31.655 31.823 0.208 0.000 0.651 10 V HN 0.353 nan 8.190 nan 0.000 0.449 11 L N -0.827 120.573 121.223 0.295 0.000 2.395 11 L HA -0.088 4.251 4.340 -0.001 0.000 0.218 11 L C 2.443 179.457 176.870 0.241 0.000 1.130 11 L CA 1.029 56.034 54.840 0.275 0.000 0.826 11 L CB -0.635 41.558 42.059 0.223 0.000 0.941 11 L HN 0.452 nan 8.230 nan 0.000 0.451 12 H N -0.456 118.700 119.070 0.143 0.000 2.333 12 H HA -0.132 4.423 4.556 -0.002 0.000 0.302 12 H C 2.099 177.457 175.328 0.050 0.000 1.075 12 H CA 1.797 57.898 56.048 0.087 0.000 1.348 12 H CB 0.064 29.873 29.762 0.079 0.000 1.393 12 H HN 0.023 nan 8.280 nan 0.000 0.509 13 V N 0.350 120.260 119.914 -0.006 0.000 2.667 13 V HA -0.134 3.985 4.120 -0.001 0.000 0.252 13 V C 2.042 177.984 176.094 -0.254 0.000 1.065 13 V CA 1.386 63.584 62.300 -0.170 0.000 1.083 13 V CB -0.548 31.317 31.823 0.069 0.000 0.692 13 V HN 0.672 nan 8.190 nan 0.000 0.468 14 W N 0.443 121.634 121.300 -0.182 0.000 2.402 14 W HA -0.161 4.498 4.660 -0.001 0.000 0.286 14 W C 2.264 178.650 176.519 -0.222 0.000 1.221 14 W CA 1.528 58.761 57.345 -0.187 0.000 1.257 14 W CB -0.214 29.199 29.460 -0.079 0.000 1.120 14 W HN 0.408 nan 8.180 nan 0.000 0.551 15 A N 0.741 123.463 122.820 -0.163 0.000 2.019 15 A HA -0.208 4.111 4.320 -0.001 0.000 0.219 15 A C 1.959 179.348 177.584 -0.325 0.000 1.164 15 A CA 1.512 53.430 52.037 -0.198 0.000 0.644 15 A CB -0.502 18.431 19.000 -0.113 0.000 0.805 15 A HN 0.088 nan 8.150 nan 0.000 0.449 16 K N -0.253 119.876 120.400 -0.451 0.000 2.062 16 K HA 0.003 4.322 4.320 -0.001 0.000 0.205 16 K C 1.960 178.223 176.600 -0.562 0.000 1.051 16 K CA 1.174 57.178 56.287 -0.471 0.000 0.941 16 K CB -1.136 30.970 32.500 -0.657 0.000 0.719 16 K HN 0.328 nan 8.250 nan 0.000 0.440 17 V N 2.286 121.653 119.914 -0.912 0.000 2.324 17 V HA -0.235 3.884 4.120 -0.001 0.000 0.250 17 V C 2.031 177.573 176.094 -0.919 0.000 1.060 17 V CA 1.825 63.317 62.300 -1.345 0.000 1.042 17 V CB -0.503 30.306 31.823 -1.690 0.000 0.650 17 V HN 0.395 nan 8.190 nan 0.000 0.450 18 E N -0.081 119.688 120.200 -0.719 0.000 2.409 18 E HA -0.091 4.258 4.350 -0.001 0.000 0.198 18 E C 2.160 178.631 176.600 -0.216 0.000 1.024 18 E CA 0.802 56.964 56.400 -0.397 0.000 0.861 18 E CB -0.220 29.319 29.700 -0.268 0.000 0.788 18 E HN 0.637 nan 8.360 nan 0.000 0.521 19 A N 1.347 124.049 122.820 -0.196 0.000 2.067 19 A HA -0.135 4.184 4.320 -0.001 0.000 0.219 19 A C 1.011 178.575 177.584 -0.035 0.000 1.158 19 A CA 1.098 53.083 52.037 -0.086 0.000 0.661 19 A CB 0.251 19.219 19.000 -0.053 0.000 0.801 19 A HN 0.102 nan 8.150 nan 0.000 0.452 20 D N -1.429 118.962 120.400 -0.014 0.000 2.714 20 D HA 0.316 4.955 4.640 -0.001 0.000 0.264 20 D C 0.620 176.990 176.300 0.116 0.000 1.231 20 D CA -0.258 53.787 54.000 0.075 0.000 0.802 20 D CB 0.383 41.262 40.800 0.131 0.000 1.319 20 D HN -0.125 nan 8.370 nan 0.000 0.528 21 V N 1.533 121.447 119.914 -0.001 0.000 2.358 21 V HA -0.137 3.982 4.120 -0.001 0.000 0.246 21 V C 2.515 178.634 176.094 0.043 0.000 1.047 21 V CA 2.180 64.469 62.300 -0.019 0.000 1.035 21 V CB -0.551 31.257 31.823 -0.025 0.000 0.658 21 V HN 0.560 nan 8.190 nan 0.000 0.452 22 A N 0.406 123.247 122.820 0.035 0.000 1.930 22 A HA -0.020 4.299 4.320 -0.001 0.000 0.217 22 A C 2.395 179.992 177.584 0.021 0.000 1.175 22 A CA 1.746 53.800 52.037 0.027 0.000 0.627 22 A CB -1.075 17.933 19.000 0.013 0.000 0.815 22 A HN 0.513 nan 8.150 nan 0.000 0.443 23 G N -1.080 107.729 108.800 0.015 0.000 2.402 23 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.216 23 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.216 23 G C 1.371 176.222 174.900 -0.081 0.000 1.162 23 G CA 1.247 46.317 45.100 -0.050 0.000 0.777 23 G HN 0.673 nan 8.290 nan 0.000 0.539 24 H N 0.256 119.286 119.070 -0.068 0.000 2.353 24 H HA 0.041 4.596 4.556 -0.002 0.000 0.300 24 H C 2.831 178.129 175.328 -0.050 0.000 1.090 24 H CA 1.273 57.277 56.048 -0.073 0.000 1.327 24 H CB -0.433 29.256 29.762 -0.123 0.000 1.383 24 H HN 0.349 nan 8.280 nan 0.000 0.508 25 G N 0.165 109.021 108.800 0.094 0.000 2.476 25 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.218 25 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.218 25 G C 1.618 176.519 174.900 0.002 0.000 1.164 25 G CA 1.061 46.193 45.100 0.053 0.000 0.768 25 G HN 0.394 nan 8.290 nan 0.000 0.560 26 Q N -0.182 119.612 119.800 -0.011 0.000 2.030 26 Q HA -0.127 4.212 4.340 -0.001 0.000 0.204 26 Q C 2.354 178.318 176.000 -0.060 0.000 0.986 26 Q CA 1.773 57.555 55.803 -0.035 0.000 0.843 26 Q CB -0.083 28.636 28.738 -0.033 0.000 0.904 26 Q HN 0.365 nan 8.270 nan 0.000 0.420 27 D N 0.116 120.478 120.400 -0.063 0.000 2.116 27 D HA -0.187 4.452 4.640 -0.001 0.000 0.193 27 D C 1.816 178.085 176.300 -0.053 0.000 0.998 27 D CA 1.193 55.156 54.000 -0.063 0.000 0.836 27 D CB -0.256 40.491 40.800 -0.088 0.000 0.951 27 D HN 0.304 nan 8.370 nan 0.000 0.449 28 I N 0.315 120.864 120.570 -0.035 0.000 2.226 28 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 28 I C 2.411 178.433 176.117 -0.158 0.000 1.100 28 I CA 0.766 62.046 61.300 -0.034 0.000 1.374 28 I CB -0.100 37.915 38.000 0.024 0.000 1.057 28 I HN 0.000 nan 8.210 nan 0.000 0.413 29 L N 0.009 121.081 121.223 -0.251 0.000 2.131 29 L HA -0.131 4.208 4.340 -0.001 0.000 0.206 29 L C 2.458 178.875 176.870 -0.755 0.000 1.087 29 L CA 1.098 55.571 54.840 -0.611 0.000 0.767 29 L CB -0.235 41.483 42.059 -0.568 0.000 0.917 29 L HN 0.215 nan 8.230 nan 0.000 0.441 30 I N -0.225 120.151 120.570 -0.323 0.000 2.252 30 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 30 I C 2.775 178.814 176.117 -0.129 0.000 1.102 30 I CA 0.815 62.029 61.300 -0.143 0.000 1.385 30 I CB -0.223 37.748 38.000 -0.048 0.000 1.064 30 I HN 0.262 nan 8.210 nan 0.000 0.414 31 R N 1.793 122.209 120.500 -0.139 0.000 2.081 31 R HA -0.204 4.135 4.340 -0.001 0.000 0.235 31 R C 2.115 178.339 176.300 -0.127 0.000 1.131 31 R CA 1.767 57.792 56.100 -0.124 0.000 0.960 31 R CB -1.165 29.090 30.300 -0.076 0.000 0.856 31 R HN 0.288 nan 8.270 nan 0.000 0.436 32 L N -0.209 120.912 121.223 -0.169 0.000 1.989 32 L HA -0.067 4.272 4.340 -0.001 0.000 0.211 32 L C 1.910 178.788 176.870 0.013 0.000 1.071 32 L CA 1.868 56.649 54.840 -0.098 0.000 0.749 32 L CB -0.668 41.252 42.059 -0.231 0.000 0.890 32 L HN 0.164 nan 8.230 nan 0.000 0.431 33 F N 0.100 120.031 119.950 -0.031 0.000 2.259 33 F HA -0.066 4.460 4.527 -0.002 0.000 0.298 33 F C 2.371 178.122 175.800 -0.082 0.000 1.088 33 F CA 0.867 58.834 58.000 -0.054 0.000 1.358 33 F CB -0.993 37.959 39.000 -0.080 0.000 1.040 33 F HN 0.107 nan 8.300 nan 0.000 0.505 34 K N -0.118 120.328 120.400 0.077 0.000 2.025 34 K HA -0.070 4.249 4.320 -0.001 0.000 0.207 34 K C 2.190 178.712 176.600 -0.129 0.000 1.049 34 K CA 1.551 57.821 56.287 -0.029 0.000 0.933 34 K CB -0.505 31.959 32.500 -0.060 0.000 0.714 34 K HN 0.131 nan 8.250 nan 0.000 0.438 35 S N 0.135 115.708 115.700 -0.212 0.000 2.383 35 S HA -0.076 4.393 4.470 -0.001 0.000 0.227 35 S C 0.638 174.781 174.600 -0.763 0.000 1.026 35 S CA 0.881 58.790 58.200 -0.485 0.000 0.981 35 S CB -0.075 62.800 63.200 -0.540 0.000 0.818 35 S HN 0.328 nan 8.310 nan 0.000 0.472 36 H N -0.274 118.681 119.070 -0.192 0.000 2.429 36 H HA 0.256 4.811 4.556 -0.002 0.000 0.231 36 H C -2.386 172.895 175.328 -0.077 0.000 1.416 36 H CA -1.673 54.229 56.048 -0.244 0.000 1.443 36 H CB 0.804 30.271 29.762 -0.491 0.000 1.591 36 H HN 0.171 nan 8.280 nan 0.000 0.507 37 P HA -0.215 nan 4.420 nan 0.000 0.218 37 P C 1.801 179.125 177.300 0.040 0.000 1.146 37 P CA 1.159 64.279 63.100 0.032 0.000 0.813 37 P CB 0.412 32.108 31.700 -0.007 0.000 0.778 38 E N 0.053 120.288 120.200 0.058 0.000 2.160 38 E HA -0.212 4.137 4.350 -0.001 0.000 0.195 38 E C 1.502 178.141 176.600 0.065 0.000 0.991 38 E CA 2.237 58.690 56.400 0.088 0.000 0.810 38 E CB -1.874 27.927 29.700 0.168 0.000 0.742 38 E HN 0.333 nan 8.360 nan 0.000 0.466 39 T N -0.206 114.332 114.554 -0.026 0.000 2.881 39 T HA -0.126 4.223 4.350 -0.001 0.000 0.270 39 T C 1.955 176.809 174.700 0.257 0.000 1.068 39 T CA 1.082 63.183 62.100 0.002 0.000 1.131 39 T CB -0.378 68.525 68.868 0.058 0.000 0.871 39 T HN 0.131 nan 8.240 nan 0.000 0.479 40 L N 1.438 122.687 121.223 0.043 0.000 2.201 40 L HA 0.092 4.431 4.340 -0.001 0.000 0.212 40 L C 2.355 179.215 176.870 -0.017 0.000 1.105 40 L CA 1.538 56.182 54.840 -0.326 0.000 0.775 40 L CB -0.764 40.971 42.059 -0.541 0.000 0.913 40 L HN 0.299 nan 8.230 nan 0.000 0.440 41 E N -0.720 119.514 120.200 0.056 0.000 2.204 41 E HA -0.191 4.158 4.350 -0.001 0.000 0.195 41 E C 1.691 178.349 176.600 0.097 0.000 0.990 41 E CA 0.654 57.099 56.400 0.075 0.000 0.821 41 E CB 0.002 29.755 29.700 0.090 0.000 0.750 41 E HN 0.389 nan 8.360 nan 0.000 0.477 42 K N 0.135 120.614 120.400 0.132 0.000 2.442 42 K HA -0.034 4.285 4.320 -0.001 0.000 0.198 42 K C -0.018 176.435 176.600 -0.244 0.000 1.042 42 K CA 0.533 56.796 56.287 -0.040 0.000 0.958 42 K CB 0.051 32.507 32.500 -0.072 0.000 0.766 42 K HN 0.071 nan 8.250 nan 0.000 0.474 43 F N 1.575 121.495 119.950 -0.050 0.000 2.291 43 F HA 0.152 4.678 4.527 -0.002 0.000 0.368 43 F C 0.945 176.730 175.800 -0.024 0.000 1.085 43 F CA -0.795 57.158 58.000 -0.078 0.000 1.165 43 F CB 0.935 39.869 39.000 -0.110 0.000 1.429 43 F HN -0.150 nan 8.300 nan 0.000 0.503 44 D N 0.986 121.451 120.400 0.107 0.000 2.265 44 D HA -0.167 4.473 4.640 -0.001 0.000 0.208 44 D C 2.272 178.665 176.300 0.156 0.000 0.977 44 D CA 1.039 55.102 54.000 0.105 0.000 0.871 44 D CB 0.081 40.915 40.800 0.058 0.000 0.925 44 D HN 0.440 nan 8.370 nan 0.000 0.485 45 R N 0.310 120.939 120.500 0.215 0.000 2.119 45 R HA -0.059 4.280 4.340 -0.001 0.000 0.222 45 R C 1.919 178.405 176.300 0.310 0.000 1.088 45 R CA 0.865 57.114 56.100 0.249 0.000 0.984 45 R CB 0.311 30.815 30.300 0.340 0.000 0.884 45 R HN 0.206 nan 8.270 nan 0.000 0.447 46 V N -3.612 116.455 119.914 0.255 0.000 3.556 46 V HA 0.247 4.366 4.120 -0.001 0.000 0.287 46 V C 1.612 177.651 176.094 -0.092 0.000 1.422 46 V CA -0.127 62.221 62.300 0.080 0.000 1.038 46 V CB 0.233 32.039 31.823 -0.028 0.000 0.850 46 V HN 0.069 nan 8.190 nan 0.000 0.437 47 K N 1.828 122.266 120.400 0.062 0.000 2.137 47 K HA -0.327 3.992 4.320 -0.001 0.000 0.216 47 K C 2.215 178.790 176.600 -0.043 0.000 1.052 47 K CA 2.806 59.106 56.287 0.021 0.000 0.939 47 K CB -0.386 32.184 32.500 0.116 0.000 0.724 47 K HN 0.933 nan 8.250 nan 0.000 0.465 48 H N -0.198 118.852 119.070 -0.033 0.000 2.529 48 H HA 0.031 4.586 4.556 -0.002 0.000 0.277 48 H C 0.416 175.723 175.328 -0.035 0.000 0.999 48 H CA 0.176 56.208 56.048 -0.026 0.000 1.256 48 H CB -0.876 28.880 29.762 -0.010 0.000 1.402 48 H HN 0.125 nan 8.280 nan 0.000 0.566 49 L N 2.029 122.840 121.223 -0.686 0.000 2.584 49 L HA -0.024 4.316 4.340 -0.001 0.000 0.272 49 L C 1.149 177.892 176.870 -0.211 0.000 1.195 49 L CA 0.357 54.942 54.840 -0.424 0.000 0.920 49 L CB 0.626 42.471 42.059 -0.358 0.000 1.173 49 L HN 0.199 nan 8.230 nan 0.000 0.489 50 K N 0.982 121.303 120.400 -0.132 0.000 2.276 50 K HA 0.075 4.394 4.320 -0.001 0.000 0.198 50 K C 0.684 177.250 176.600 -0.058 0.000 1.052 50 K CA 0.529 56.770 56.287 -0.077 0.000 0.984 50 K CB 0.419 32.892 32.500 -0.045 0.000 0.836 50 K HN 0.792 nan 8.250 nan 0.000 0.490 51 T N -2.429 112.093 114.554 -0.054 0.000 2.907 51 T HA 0.208 4.557 4.350 -0.001 0.000 0.290 51 T C 0.776 175.459 174.700 -0.028 0.000 1.066 51 T CA -0.911 61.168 62.100 -0.035 0.000 1.012 51 T CB 2.255 71.107 68.868 -0.027 0.000 1.184 51 T HN 0.057 nan 8.240 nan 0.000 0.522 52 E N 0.153 120.342 120.200 -0.018 0.000 2.150 52 E HA -0.075 4.274 4.350 -0.001 0.000 0.193 52 E C 2.160 178.753 176.600 -0.012 0.000 0.985 52 E CA 1.080 57.475 56.400 -0.010 0.000 0.814 52 E CB -0.451 29.242 29.700 -0.012 0.000 0.752 52 E HN 0.749 nan 8.360 nan 0.000 0.466 53 A N 1.056 123.866 122.820 -0.016 0.000 1.902 53 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 53 A C 1.922 179.496 177.584 -0.016 0.000 1.181 53 A CA 1.542 53.570 52.037 -0.015 0.000 0.623 53 A CB -0.425 18.566 19.000 -0.014 0.000 0.818 53 A HN 0.302 nan 8.150 nan 0.000 0.443 54 E N -0.769 119.417 120.200 -0.023 0.000 2.110 54 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 54 E C 2.076 178.658 176.600 -0.030 0.000 0.988 54 E CA 1.348 57.730 56.400 -0.031 0.000 0.804 54 E CB -0.226 29.441 29.700 -0.055 0.000 0.745 54 E HN 0.660 nan 8.360 nan 0.000 0.458 55 M N 0.240 119.826 119.600 -0.023 0.000 2.132 55 M HA -0.170 4.309 4.480 -0.001 0.000 0.263 55 M C 2.150 178.454 176.300 0.007 0.000 1.065 55 M CA 1.389 56.691 55.300 0.002 0.000 1.122 55 M CB -0.065 32.560 32.600 0.042 0.000 1.365 55 M HN -0.112 nan 8.290 nan 0.000 0.411 56 K N 0.199 120.598 120.400 -0.002 0.000 2.148 56 K HA -0.047 4.272 4.320 -0.001 0.000 0.204 56 K C 1.781 178.377 176.600 -0.007 0.000 1.050 56 K CA 1.358 57.640 56.287 -0.008 0.000 0.942 56 K CB -0.096 32.396 32.500 -0.014 0.000 0.724 56 K HN 0.296 nan 8.250 nan 0.000 0.446 57 A N 0.210 123.027 122.820 -0.006 0.000 2.178 57 A HA 0.037 4.356 4.320 -0.001 0.000 0.211 57 A C 0.884 178.470 177.584 0.003 0.000 1.157 57 A CA 0.087 52.122 52.037 -0.003 0.000 0.780 57 A CB 0.099 19.098 19.000 -0.001 0.000 0.828 57 A HN 0.157 nan 8.150 nan 0.000 0.476 58 S N 0.072 115.774 115.700 0.004 0.000 2.455 58 S HA 0.216 4.685 4.470 -0.001 0.000 0.278 58 S C 0.896 175.498 174.600 0.004 0.000 1.216 58 S CA -0.286 57.921 58.200 0.012 0.000 1.055 58 S CB 0.594 63.802 63.200 0.014 0.000 0.939 58 S HN 0.373 nan 8.310 nan 0.000 0.494 59 E N 3.652 123.853 120.200 0.001 0.000 2.110 59 E HA -0.093 4.256 4.350 -0.001 0.000 0.193 59 E C 1.194 177.768 176.600 -0.044 0.000 0.988 59 E CA 1.466 57.857 56.400 -0.015 0.000 0.804 59 E CB -0.042 29.652 29.700 -0.010 0.000 0.745 59 E HN 0.724 nan 8.360 nan 0.000 0.458 60 D N -0.291 120.083 120.400 -0.045 0.000 2.144 60 D HA -0.135 4.504 4.640 -0.001 0.000 0.200 60 D C 2.014 178.199 176.300 -0.191 0.000 0.978 60 D CA 0.487 54.407 54.000 -0.134 0.000 0.833 60 D CB -0.203 40.573 40.800 -0.040 0.000 0.961 60 D HN 0.192 nan 8.370 nan 0.000 0.470 61 L N 0.740 121.953 121.223 -0.016 0.000 2.046 61 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 61 L C 2.239 179.125 176.870 0.026 0.000 1.077 61 L CA 1.473 56.353 54.840 0.067 0.000 0.747 61 L CB -0.060 42.049 42.059 0.084 0.000 0.896 61 L HN -0.097 nan 8.230 nan 0.000 0.432 62 K N -0.339 120.055 120.400 -0.010 0.000 2.097 62 K HA -0.163 4.156 4.320 -0.001 0.000 0.205 62 K C 2.032 178.625 176.600 -0.011 0.000 1.050 62 K CA 1.118 57.402 56.287 -0.005 0.000 0.938 62 K CB 0.061 32.556 32.500 -0.009 0.000 0.718 62 K HN 0.251 nan 8.250 nan 0.000 0.442 63 K N 0.022 120.382 120.400 -0.067 0.000 2.026 63 K HA -0.178 4.141 4.320 -0.001 0.000 0.208 63 K C 2.090 178.679 176.600 -0.019 0.000 1.048 63 K CA 1.326 57.568 56.287 -0.074 0.000 0.929 63 K CB -0.657 31.755 32.500 -0.148 0.000 0.713 63 K HN 0.342 nan 8.250 nan 0.000 0.439 64 H N 0.672 119.795 119.070 0.088 0.000 2.319 64 H HA -0.090 4.465 4.556 -0.001 0.000 0.297 64 H C 2.408 177.797 175.328 0.102 0.000 1.097 64 H CA 1.675 57.798 56.048 0.124 0.000 1.285 64 H CB -0.845 29.004 29.762 0.145 0.000 1.368 64 H HN 0.444 nan 8.280 nan 0.000 0.495 65 G N 0.226 109.128 108.800 0.170 0.000 2.440 65 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.218 65 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.218 65 G C 2.017 176.984 174.900 0.111 0.000 1.154 65 G CA 1.306 46.471 45.100 0.109 0.000 0.767 65 G HN 0.334 nan 8.290 nan 0.000 0.552 66 V N 0.855 120.825 119.914 0.092 0.000 2.358 66 V HA -0.170 3.949 4.120 -0.001 0.000 0.246 66 V C 3.161 179.320 176.094 0.107 0.000 1.047 66 V CA 2.315 64.665 62.300 0.083 0.000 1.035 66 V CB -0.832 31.024 31.823 0.055 0.000 0.658 66 V HN 0.396 nan 8.190 nan 0.000 0.452 67 T N -0.001 114.631 114.554 0.130 0.000 2.684 67 T HA -0.181 4.168 4.350 -0.001 0.000 0.267 67 T C 1.951 176.742 174.700 0.152 0.000 1.036 67 T CA 1.751 63.941 62.100 0.149 0.000 1.148 67 T CB -0.262 68.725 68.868 0.199 0.000 0.863 67 T HN 0.280 nan 8.240 nan 0.000 0.436 68 V N 1.453 121.471 119.914 0.172 0.000 2.295 68 V HA -0.101 4.018 4.120 -0.001 0.000 0.246 68 V C 2.486 178.656 176.094 0.125 0.000 1.049 68 V CA 1.484 63.876 62.300 0.153 0.000 1.024 68 V CB -0.608 31.319 31.823 0.172 0.000 0.648 68 V HN 0.445 nan 8.190 nan 0.000 0.447 69 L N -0.561 120.756 121.223 0.157 0.000 2.156 69 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 69 L C 2.572 179.590 176.870 0.246 0.000 1.095 69 L CA 1.596 56.580 54.840 0.239 0.000 0.770 69 L CB -0.907 41.288 42.059 0.228 0.000 0.914 69 L HN 0.379 nan 8.230 nan 0.000 0.439 70 T N 0.110 114.760 114.554 0.160 0.000 2.777 70 T HA -0.115 4.234 4.350 -0.001 0.000 0.266 70 T C 2.046 176.795 174.700 0.082 0.000 1.040 70 T CA 1.278 63.457 62.100 0.132 0.000 1.141 70 T CB -0.137 68.789 68.868 0.097 0.000 0.868 70 T HN 0.418 nan 8.240 nan 0.000 0.444 71 A N 1.224 124.079 122.820 0.058 0.000 1.933 71 A HA 0.007 4.326 4.320 -0.001 0.000 0.218 71 A C 2.231 179.764 177.584 -0.085 0.000 1.175 71 A CA 1.203 53.245 52.037 0.008 0.000 0.628 71 A CB -0.729 18.288 19.000 0.028 0.000 0.814 71 A HN 0.404 nan 8.150 nan 0.000 0.444 72 L N 0.020 121.170 121.223 -0.121 0.000 2.109 72 L HA 0.063 4.402 4.340 -0.001 0.000 0.207 72 L C 2.361 178.973 176.870 -0.429 0.000 1.086 72 L CA 2.166 56.807 54.840 -0.330 0.000 0.760 72 L CB -1.051 40.809 42.059 -0.331 0.000 0.910 72 L HN 0.281 nan 8.230 nan 0.000 0.437 73 G N -0.853 107.798 108.800 -0.249 0.000 2.440 73 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.218 73 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.218 73 G C 1.578 176.352 174.900 -0.209 0.000 1.154 73 G CA 0.787 45.711 45.100 -0.293 0.000 0.767 73 G HN 0.619 nan 8.290 nan 0.000 0.552 74 A N 0.318 123.077 122.820 -0.101 0.000 1.969 74 A HA 0.164 4.483 4.320 -0.001 0.000 0.218 74 A C 2.370 179.894 177.584 -0.100 0.000 1.169 74 A CA 1.001 52.999 52.037 -0.066 0.000 0.635 74 A CB -0.243 18.744 19.000 -0.021 0.000 0.810 74 A HN 0.386 nan 8.150 nan 0.000 0.445 75 I N -0.423 120.058 120.570 -0.148 0.000 2.233 75 I HA -0.211 3.958 4.170 -0.001 0.000 0.243 75 I C 2.263 178.303 176.117 -0.129 0.000 1.093 75 I CA 0.959 62.190 61.300 -0.115 0.000 1.380 75 I CB -0.226 37.651 38.000 -0.204 0.000 1.067 75 I HN 0.274 nan 8.210 nan 0.000 0.413 76 L N 0.360 121.432 121.223 -0.252 0.000 2.083 76 L HA -0.203 4.137 4.340 -0.001 0.000 0.209 76 L C 2.282 179.004 176.870 -0.247 0.000 1.083 76 L CA 1.394 56.109 54.840 -0.207 0.000 0.752 76 L CB -0.550 41.281 42.059 -0.380 0.000 0.899 76 L HN 0.168 nan 8.230 nan 0.000 0.433 77 K N -0.293 119.978 120.400 -0.216 0.000 2.442 77 K HA -0.094 4.225 4.320 -0.001 0.000 0.198 77 K C 1.788 178.259 176.600 -0.215 0.000 1.042 77 K CA 0.475 56.659 56.287 -0.172 0.000 0.958 77 K CB 0.113 32.560 32.500 -0.089 0.000 0.766 77 K HN 0.062 nan 8.250 nan 0.000 0.474 78 K N 0.917 121.186 120.400 -0.218 0.000 2.365 78 K HA -0.011 4.308 4.320 -0.001 0.000 0.199 78 K C 0.095 176.476 176.600 -0.366 0.000 1.045 78 K CA 0.527 56.696 56.287 -0.198 0.000 0.962 78 K CB -0.005 32.447 32.500 -0.080 0.000 0.759 78 K HN 0.066 nan 8.250 nan 0.000 0.469 79 K N -0.318 119.602 120.400 -0.801 0.000 3.150 79 K HA -0.243 4.076 4.320 -0.001 0.000 0.267 79 K C 0.650 176.656 176.600 -0.990 0.000 1.028 79 K CA 0.270 55.515 56.287 -1.737 0.000 0.753 79 K CB -1.890 29.790 32.500 -1.368 0.000 1.288 79 K HN 0.474 nan 8.250 nan 0.000 0.473 80 G N -0.523 107.943 108.800 -0.557 0.000 2.258 80 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.233 80 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.233 80 G C -0.098 174.322 174.900 -0.801 0.000 1.006 80 G CA 0.299 45.140 45.100 -0.431 0.000 0.620 80 G HN 0.566 nan 8.290 nan 0.000 0.511 81 H N 1.237 120.046 119.070 -0.434 0.000 2.640 81 H HA 0.447 5.002 4.556 -0.001 0.000 0.220 81 H C 1.340 176.519 175.328 -0.247 0.000 1.852 81 H CA 0.409 56.268 56.048 -0.314 0.000 1.275 81 H CB -0.464 29.178 29.762 -0.199 0.000 1.675 81 H HN 0.767 nan 8.280 nan 0.000 0.523 82 H N -0.163 118.926 119.070 0.031 0.000 2.674 82 H HA 0.067 4.622 4.556 -0.002 0.000 0.274 82 H C 0.853 176.201 175.328 0.032 0.000 1.121 82 H CA -0.116 55.944 56.048 0.020 0.000 1.132 82 H CB 0.623 30.392 29.762 0.011 0.000 1.606 82 H HN 0.446 nan 8.280 nan 0.000 0.558 83 E N 1.934 122.250 120.200 0.193 0.000 2.097 83 E HA -0.227 4.122 4.350 -0.001 0.000 0.196 83 E C 1.974 178.645 176.600 0.118 0.000 1.000 83 E CA 1.402 57.904 56.400 0.170 0.000 0.804 83 E CB -0.488 29.266 29.700 0.089 0.000 0.740 83 E HN 0.511 nan 8.360 nan 0.000 0.454 84 A N 1.320 124.193 122.820 0.089 0.000 1.930 84 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 84 A C 1.995 179.620 177.584 0.069 0.000 1.175 84 A CA 1.623 53.699 52.037 0.065 0.000 0.627 84 A CB -0.360 18.667 19.000 0.045 0.000 0.815 84 A HN 0.204 nan 8.150 nan 0.000 0.443 85 E N -0.639 119.611 120.200 0.084 0.000 2.208 85 E HA -0.029 4.320 4.350 -0.001 0.000 0.193 85 E C 1.685 178.326 176.600 0.068 0.000 0.988 85 E CA 0.454 56.896 56.400 0.069 0.000 0.828 85 E CB -0.193 29.546 29.700 0.064 0.000 0.763 85 E HN 0.439 nan 8.360 nan 0.000 0.478 86 L N 0.675 121.946 121.223 0.080 0.000 2.156 86 L HA -0.065 4.274 4.340 -0.001 0.000 0.208 86 L C 1.758 178.659 176.870 0.052 0.000 1.095 86 L CA 1.503 56.374 54.840 0.051 0.000 0.770 86 L CB -0.178 41.898 42.059 0.030 0.000 0.914 86 L HN -0.036 nan 8.230 nan 0.000 0.439 87 K N -0.149 120.288 120.400 0.061 0.000 1.991 87 K HA -0.160 4.160 4.320 -0.001 0.000 0.212 87 K C -0.442 176.196 176.600 0.063 0.000 1.049 87 K CA 2.018 58.339 56.287 0.058 0.000 0.932 87 K CB -1.313 31.218 32.500 0.051 0.000 0.717 87 K HN 0.308 nan 8.250 nan 0.000 0.441 88 P HA -0.175 nan 4.420 nan 0.000 0.218 88 P C 1.394 178.756 177.300 0.103 0.000 1.149 88 P CA 1.102 64.244 63.100 0.070 0.000 0.817 88 P CB 0.120 31.859 31.700 0.066 0.000 0.785 89 L N 0.148 121.431 121.223 0.100 0.000 2.072 89 L HA 0.042 4.381 4.340 -0.001 0.000 0.205 89 L C 2.578 179.543 176.870 0.159 0.000 1.079 89 L CA 1.829 56.735 54.840 0.110 0.000 0.752 89 L CB -1.391 40.684 42.059 0.026 0.000 0.906 89 L HN -0.112 nan 8.230 nan 0.000 0.436 90 A N -1.086 121.809 122.820 0.126 0.000 1.933 90 A HA -0.273 4.046 4.320 -0.001 0.000 0.218 90 A C 2.304 180.024 177.584 0.226 0.000 1.175 90 A CA 1.823 53.995 52.037 0.225 0.000 0.628 90 A CB -0.663 18.431 19.000 0.156 0.000 0.814 90 A HN 0.643 nan 8.150 nan 0.000 0.444 91 Q N 0.312 120.184 119.800 0.119 0.000 2.046 91 Q HA -0.165 4.174 4.340 -0.001 0.000 0.200 91 Q C 2.275 178.255 176.000 -0.033 0.000 0.975 91 Q CA 2.257 58.078 55.803 0.029 0.000 0.836 91 Q CB -0.188 28.558 28.738 0.013 0.000 0.896 91 Q HN 0.774 nan 8.270 nan 0.000 0.428 92 S N -0.797 114.918 115.700 0.025 0.000 2.387 92 S HA -0.157 4.312 4.470 -0.001 0.000 0.226 92 S C 1.514 175.929 174.600 -0.309 0.000 1.026 92 S CA 1.215 59.312 58.200 -0.172 0.000 0.972 92 S CB -0.504 62.636 63.200 -0.100 0.000 0.814 92 S HN 0.501 nan 8.310 nan 0.000 0.477 93 H N 1.849 120.893 119.070 -0.042 0.000 2.436 93 H HA 0.431 4.985 4.556 -0.002 0.000 0.294 93 H C 2.431 177.607 175.328 -0.252 0.000 1.048 93 H CA 0.931 57.014 56.048 0.058 0.000 1.353 93 H CB -0.605 29.332 29.762 0.291 0.000 1.414 93 H HN 0.564 nan 8.280 nan 0.000 0.536 94 A N -0.363 122.259 122.820 -0.329 0.000 1.897 94 A HA -0.109 4.210 4.320 -0.001 0.000 0.215 94 A C 2.128 179.180 177.584 -0.887 0.000 1.181 94 A CA 2.057 53.502 52.037 -0.988 0.000 0.620 94 A CB -0.412 18.190 19.000 -0.665 0.000 0.821 94 A HN 0.423 nan 8.150 nan 0.000 0.443 95 T N -1.842 112.410 114.554 -0.504 0.000 3.038 95 T HA 0.117 4.466 4.350 -0.001 0.000 0.244 95 T C 1.887 176.375 174.700 -0.353 0.000 1.016 95 T CA 0.996 62.870 62.100 -0.378 0.000 1.098 95 T CB 0.216 68.938 68.868 -0.244 0.000 0.954 95 T HN 0.432 nan 8.240 nan 0.000 0.469 96 K N 0.108 120.250 120.400 -0.430 0.000 2.157 96 K HA 0.021 4.340 4.320 -0.001 0.000 0.207 96 K C 2.177 178.535 176.600 -0.402 0.000 1.030 96 K CA 0.416 56.437 56.287 -0.443 0.000 0.965 96 K CB 0.066 32.206 32.500 -0.600 0.000 0.877 96 K HN 0.229 nan 8.250 nan 0.000 0.460 97 H N 0.824 119.715 119.070 -0.299 0.000 2.363 97 H HA 0.080 4.635 4.556 -0.002 0.000 0.301 97 H C 0.183 175.346 175.328 -0.276 0.000 1.074 97 H CA 0.882 56.737 56.048 -0.323 0.000 1.354 97 H CB 0.003 29.476 29.762 -0.482 0.000 1.397 97 H HN 0.123 nan 8.280 nan 0.000 0.516 98 K N 0.342 120.592 120.400 -0.250 0.000 3.851 98 K HA -0.105 4.214 4.320 -0.001 0.000 0.284 98 K C -1.310 175.244 176.600 -0.078 0.000 1.048 98 K CA -0.024 56.076 56.287 -0.312 0.000 0.862 98 K CB -0.979 31.385 32.500 -0.227 0.000 1.439 98 K HN 0.114 nan 8.250 nan 0.000 0.446 99 I N 2.663 123.250 120.570 0.028 0.000 2.328 99 I HA 0.241 4.410 4.170 -0.001 0.000 0.287 99 I C -1.813 174.461 176.117 0.262 0.000 1.012 99 I CA -2.787 58.606 61.300 0.157 0.000 1.195 99 I CB 0.464 38.658 38.000 0.323 0.000 1.350 99 I HN 0.079 nan 8.210 nan 0.000 0.464 100 P HA 0.136 nan 4.420 nan 0.000 0.269 100 P C 1.264 178.557 177.300 -0.012 0.000 1.209 100 P CA -0.338 62.725 63.100 -0.061 0.000 0.776 100 P CB 1.325 32.806 31.700 -0.365 0.000 0.876 101 I N 1.624 122.209 120.570 0.026 0.000 2.300 101 I HA -0.257 3.912 4.170 -0.001 0.000 0.252 101 I C 2.149 178.182 176.117 -0.140 0.000 1.119 101 I CA 1.849 63.106 61.300 -0.072 0.000 1.384 101 I CB -1.324 36.608 38.000 -0.114 0.000 1.062 101 I HN 0.465 nan 8.210 nan 0.000 0.426 102 K N 0.744 121.018 120.400 -0.209 0.000 2.103 102 K HA -0.212 4.107 4.320 -0.001 0.000 0.207 102 K C 2.064 178.326 176.600 -0.563 0.000 1.048 102 K CA 1.535 57.598 56.287 -0.374 0.000 0.930 102 K CB -0.341 31.957 32.500 -0.337 0.000 0.716 102 K HN 0.166 nan 8.250 nan 0.000 0.444 103 Y N 0.498 120.532 120.300 -0.443 0.000 2.373 103 Y HA 0.002 4.551 4.550 -0.002 0.000 0.293 103 Y C 1.777 177.626 175.900 -0.084 0.000 1.129 103 Y CA 0.578 58.521 58.100 -0.262 0.000 1.226 103 Y CB -0.315 38.166 38.460 0.034 0.000 1.000 103 Y HN 0.002 nan 8.280 nan 0.000 0.549 104 L N -0.706 120.575 121.223 0.097 0.000 2.217 104 L HA -0.140 4.199 4.340 -0.001 0.000 0.211 104 L C 2.110 179.022 176.870 0.070 0.000 1.107 104 L CA 1.072 55.977 54.840 0.108 0.000 0.783 104 L CB -0.423 41.654 42.059 0.030 0.000 0.919 104 L HN 0.162 nan 8.230 nan 0.000 0.442 105 E N -0.040 120.135 120.200 -0.041 0.000 2.047 105 E HA -0.182 4.167 4.350 -0.001 0.000 0.191 105 E C 2.161 178.833 176.600 0.120 0.000 0.987 105 E CA 1.159 57.555 56.400 -0.007 0.000 0.799 105 E CB -0.031 29.612 29.700 -0.096 0.000 0.752 105 E HN 0.286 nan 8.360 nan 0.000 0.449 106 F N 0.700 120.630 119.950 -0.033 0.000 2.102 106 F HA -0.150 4.375 4.527 -0.002 0.000 0.298 106 F C 2.302 178.099 175.800 -0.005 0.000 1.105 106 F CA 0.665 58.568 58.000 -0.162 0.000 1.239 106 F CB -0.802 37.910 39.000 -0.480 0.000 0.991 106 F HN 0.045 nan 8.300 nan 0.000 0.474 107 I N -0.895 119.815 120.570 0.233 0.000 2.493 107 I HA -0.252 3.917 4.170 -0.001 0.000 0.254 107 I C 2.193 178.409 176.117 0.165 0.000 1.160 107 I CA 0.841 62.247 61.300 0.176 0.000 1.445 107 I CB -0.186 37.916 38.000 0.171 0.000 1.086 107 I HN 0.003 nan 8.210 nan 0.000 0.433 108 S N 0.296 116.098 115.700 0.171 0.000 2.382 108 S HA -0.245 4.224 4.470 -0.001 0.000 0.228 108 S C 1.842 176.545 174.600 0.171 0.000 1.027 108 S CA 1.514 59.811 58.200 0.161 0.000 0.991 108 S CB -0.254 63.037 63.200 0.150 0.000 0.823 108 S HN 0.549 nan 8.310 nan 0.000 0.469 109 E N 1.272 121.583 120.200 0.185 0.000 2.106 109 E HA -0.127 4.222 4.350 -0.001 0.000 0.192 109 E C 2.079 178.792 176.600 0.189 0.000 0.984 109 E CA 0.994 57.508 56.400 0.190 0.000 0.806 109 E CB -0.213 29.615 29.700 0.214 0.000 0.750 109 E HN 0.479 nan 8.360 nan 0.000 0.458 110 A N 0.875 123.794 122.820 0.166 0.000 1.969 110 A HA -0.096 4.223 4.320 -0.001 0.000 0.218 110 A C 2.108 179.788 177.584 0.160 0.000 1.169 110 A CA 0.898 53.016 52.037 0.135 0.000 0.635 110 A CB -0.417 18.626 19.000 0.072 0.000 0.810 110 A HN 0.305 nan 8.150 nan 0.000 0.445 111 I N -0.547 120.116 120.570 0.155 0.000 2.202 111 I HA -0.217 3.952 4.170 -0.001 0.000 0.242 111 I C 2.249 178.452 176.117 0.144 0.000 1.091 111 I CA 1.205 62.596 61.300 0.153 0.000 1.368 111 I CB -0.239 37.861 38.000 0.168 0.000 1.058 111 I HN 0.266 nan 8.210 nan 0.000 0.410 112 I N 0.054 120.741 120.570 0.195 0.000 2.264 112 I HA -0.361 3.808 4.170 -0.001 0.000 0.248 112 I C 2.606 178.864 176.117 0.236 0.000 1.111 112 I CA 1.576 63.034 61.300 0.263 0.000 1.382 112 I CB -0.450 37.733 38.000 0.305 0.000 1.060 112 I HN 0.312 nan 8.210 nan 0.000 0.418 113 H N 0.132 119.277 119.070 0.126 0.000 2.357 113 H HA -0.117 4.438 4.556 -0.002 0.000 0.301 113 H C 2.130 177.520 175.328 0.103 0.000 1.082 113 H CA 1.859 57.971 56.048 0.106 0.000 1.342 113 H CB 0.037 29.837 29.762 0.062 0.000 1.389 113 H HN 0.046 nan 8.280 nan 0.000 0.511 114 V N 0.634 120.601 119.914 0.087 0.000 2.453 114 V HA -0.189 3.930 4.120 -0.001 0.000 0.247 114 V C 2.556 178.610 176.094 -0.068 0.000 1.048 114 V CA 1.455 63.760 62.300 0.009 0.000 1.049 114 V CB -0.458 31.410 31.823 0.075 0.000 0.672 114 V HN 0.428 nan 8.190 nan 0.000 0.457 115 L N -0.392 120.764 121.223 -0.113 0.000 2.046 115 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 115 L C 2.564 179.270 176.870 -0.274 0.000 1.077 115 L CA 2.282 56.946 54.840 -0.294 0.000 0.747 115 L CB -0.952 40.538 42.059 -0.949 0.000 0.896 115 L HN 0.467 nan 8.230 nan 0.000 0.432 116 H N 0.118 119.061 119.070 -0.211 0.000 2.319 116 H HA -0.149 4.407 4.556 -0.001 0.000 0.299 116 H C 2.421 177.712 175.328 -0.061 0.000 1.092 116 H CA 2.078 58.185 56.048 0.099 0.000 1.302 116 H CB 0.174 30.039 29.762 0.171 0.000 1.373 116 H HN 0.167 nan 8.280 nan 0.000 0.497 117 S N -0.026 115.594 115.700 -0.133 0.000 2.355 117 S HA -0.083 4.386 4.470 -0.001 0.000 0.222 117 S C 2.078 176.526 174.600 -0.253 0.000 1.031 117 S CA 1.369 59.445 58.200 -0.208 0.000 0.993 117 S CB -0.089 62.988 63.200 -0.205 0.000 0.859 117 S HN 0.446 nan 8.310 nan 0.000 0.453 118 R N 0.034 120.341 120.500 -0.322 0.000 2.161 118 R HA 0.108 4.447 4.340 -0.001 0.000 0.213 118 R C 0.244 176.099 176.300 -0.741 0.000 1.055 118 R CA 0.743 56.518 56.100 -0.542 0.000 0.996 118 R CB 0.094 29.983 30.300 -0.685 0.000 0.901 118 R HN 0.426 nan 8.270 nan 0.000 0.456 119 H N -0.194 118.821 119.070 -0.092 0.000 2.551 119 H HA 0.185 4.739 4.556 -0.002 0.000 0.238 119 H C -1.924 173.408 175.328 0.007 0.000 1.345 119 H CA -1.805 54.215 56.048 -0.046 0.000 1.105 119 H CB 0.970 30.697 29.762 -0.058 0.000 1.805 119 H HN 0.096 nan 8.280 nan 0.000 0.553 120 P HA -0.103 nan 4.420 nan 0.000 0.218 120 P C 1.740 179.079 177.300 0.065 0.000 1.149 120 P CA 1.113 64.199 63.100 -0.024 0.000 0.817 120 P CB 0.093 31.717 31.700 -0.127 0.000 0.785 121 G N -0.352 108.496 108.800 0.079 0.000 2.464 121 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.217 121 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.217 121 G C 1.215 176.201 174.900 0.143 0.000 1.138 121 G CA 0.322 45.476 45.100 0.090 0.000 0.793 121 G HN 0.334 nan 8.290 nan 0.000 0.539 122 N N -1.091 117.733 118.700 0.207 0.000 2.214 122 N HA 0.240 4.979 4.740 -0.001 0.000 0.214 122 N C -0.627 175.096 175.510 0.354 0.000 1.132 122 N CA -0.297 52.911 53.050 0.264 0.000 0.856 122 N CB 0.416 39.031 38.487 0.213 0.000 1.020 122 N HN 0.174 nan 8.380 nan 0.000 0.509 123 F N 0.804 120.816 119.950 0.103 0.000 2.576 123 F HA 0.459 4.985 4.527 -0.002 0.000 0.365 123 F C 0.724 176.585 175.800 0.101 0.000 1.506 123 F CA -0.948 57.118 58.000 0.111 0.000 1.113 123 F CB -0.091 38.990 39.000 0.135 0.000 1.293 123 F HN -0.152 nan 8.300 nan 0.000 0.540 124 G N 0.454 109.265 108.800 0.019 0.000 2.570 124 G HA2 0.367 4.326 3.960 -0.001 0.000 0.276 124 G HA3 0.367 4.326 3.960 -0.001 0.000 0.276 124 G C 1.089 175.898 174.900 -0.151 0.000 1.346 124 G CA 0.019 45.098 45.100 -0.035 0.000 1.034 124 G HN 0.490 nan 8.290 nan 0.000 0.512 125 A N -0.622 122.142 122.820 -0.094 0.000 1.883 125 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 125 A C 2.015 179.514 177.584 -0.143 0.000 1.186 125 A CA 2.286 54.255 52.037 -0.114 0.000 0.624 125 A CB -0.527 18.437 19.000 -0.059 0.000 0.822 125 A HN 0.523 nan 8.150 nan 0.000 0.444 126 D N -0.052 120.285 120.400 -0.104 0.000 2.144 126 D HA -0.021 4.619 4.640 -0.001 0.000 0.200 126 D C 2.200 178.428 176.300 -0.120 0.000 0.978 126 D CA 1.453 55.397 54.000 -0.093 0.000 0.833 126 D CB -0.419 40.346 40.800 -0.058 0.000 0.961 126 D HN 0.435 nan 8.370 nan 0.000 0.470 127 A N 0.688 123.423 122.820 -0.143 0.000 1.930 127 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 127 A C 2.136 179.528 177.584 -0.321 0.000 1.175 127 A CA 1.569 53.529 52.037 -0.128 0.000 0.627 127 A CB -0.613 18.386 19.000 -0.002 0.000 0.815 127 A HN 0.226 nan 8.150 nan 0.000 0.443 128 Q N -0.573 118.827 119.800 -0.667 0.000 2.119 128 Q HA -0.080 4.259 4.340 -0.001 0.000 0.201 128 Q C 2.012 177.871 176.000 -0.235 0.000 0.972 128 Q CA 1.466 56.831 55.803 -0.731 0.000 0.847 128 Q CB -0.481 27.842 28.738 -0.691 0.000 0.903 128 Q HN 0.573 nan 8.270 nan 0.000 0.433 129 G N 0.293 108.983 108.800 -0.183 0.000 2.421 129 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.216 129 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.216 129 G C 1.442 176.285 174.900 -0.095 0.000 1.171 129 G CA 0.833 45.869 45.100 -0.107 0.000 0.775 129 G HN 0.487 nan 8.290 nan 0.000 0.543 130 A N 0.220 122.977 122.820 -0.105 0.000 1.902 130 A HA 0.009 4.328 4.320 -0.001 0.000 0.217 130 A C 2.323 179.850 177.584 -0.095 0.000 1.181 130 A CA 2.276 54.237 52.037 -0.126 0.000 0.623 130 A CB -0.372 18.561 19.000 -0.111 0.000 0.818 130 A HN 0.395 nan 8.150 nan 0.000 0.443 131 M N 0.568 120.177 119.600 0.016 0.000 2.117 131 M HA -0.127 4.352 4.480 -0.001 0.000 0.262 131 M C 1.708 178.051 176.300 0.071 0.000 1.065 131 M CA 2.256 57.623 55.300 0.112 0.000 1.114 131 M CB -0.855 31.960 32.600 0.358 0.000 1.361 131 M HN 0.508 nan 8.290 nan 0.000 0.408 132 N N -0.063 118.672 118.700 0.058 0.000 2.104 132 N HA -0.215 4.524 4.740 -0.001 0.000 0.190 132 N C 1.723 177.235 175.510 0.003 0.000 1.024 132 N CA 1.791 54.869 53.050 0.046 0.000 0.853 132 N CB -0.193 38.312 38.487 0.030 0.000 1.008 132 N HN 0.471 nan 8.380 nan 0.000 0.424 133 K N -0.496 119.874 120.400 -0.050 0.000 2.057 133 K HA -0.049 4.270 4.320 -0.001 0.000 0.207 133 K C 1.876 178.423 176.600 -0.089 0.000 1.049 133 K CA 1.224 57.460 56.287 -0.085 0.000 0.931 133 K CB -0.248 32.162 32.500 -0.150 0.000 0.714 133 K HN 0.291 nan 8.250 nan 0.000 0.440 134 A N 0.928 123.669 122.820 -0.131 0.000 1.898 134 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 134 A C 2.037 179.663 177.584 0.070 0.000 1.181 134 A CA 1.210 53.196 52.037 -0.086 0.000 0.620 134 A CB -0.524 18.410 19.000 -0.110 0.000 0.819 134 A HN 0.273 nan 8.150 nan 0.000 0.442 135 L N -0.813 120.449 121.223 0.065 0.000 2.156 135 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 135 L C 2.509 179.471 176.870 0.154 0.000 1.095 135 L CA 1.126 56.047 54.840 0.135 0.000 0.770 135 L CB -0.560 41.569 42.059 0.116 0.000 0.914 135 L HN 0.464 nan 8.230 nan 0.000 0.439 136 E N 0.211 120.457 120.200 0.078 0.000 2.077 136 E HA -0.259 4.090 4.350 -0.001 0.000 0.193 136 E C 2.118 178.743 176.600 0.041 0.000 0.989 136 E CA 1.134 57.560 56.400 0.042 0.000 0.800 136 E CB -0.147 29.561 29.700 0.014 0.000 0.746 136 E HN 0.257 nan 8.360 nan 0.000 0.452 137 L N 0.844 122.111 121.223 0.074 0.000 2.012 137 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 137 L C 2.183 179.132 176.870 0.131 0.000 1.073 137 L CA 1.616 56.523 54.840 0.112 0.000 0.748 137 L CB -0.684 41.480 42.059 0.175 0.000 0.891 137 L HN 0.085 nan 8.230 nan 0.000 0.431 138 F N 0.752 120.693 119.950 -0.015 0.000 2.065 138 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 138 F C 2.551 178.262 175.800 -0.149 0.000 1.112 138 F CA 2.057 59.973 58.000 -0.140 0.000 1.212 138 F CB -0.460 38.457 39.000 -0.137 0.000 0.975 138 F HN 0.050 nan 8.300 nan 0.000 0.476 139 R N 0.266 120.589 120.500 -0.296 0.000 2.120 139 R HA -0.184 4.155 4.340 -0.001 0.000 0.234 139 R C 2.348 178.445 176.300 -0.338 0.000 1.123 139 R CA 1.640 57.480 56.100 -0.432 0.000 0.975 139 R CB -0.487 29.698 30.300 -0.191 0.000 0.866 139 R HN 0.378 nan 8.270 nan 0.000 0.446 140 K N 0.898 121.184 120.400 -0.189 0.000 2.062 140 K HA -0.138 4.182 4.320 -0.001 0.000 0.205 140 K C 1.138 177.650 176.600 -0.146 0.000 1.051 140 K CA 1.784 57.992 56.287 -0.133 0.000 0.941 140 K CB 0.129 32.595 32.500 -0.056 0.000 0.719 140 K HN -0.042 nan 8.250 nan 0.000 0.440 141 D N 0.853 121.166 120.400 -0.145 0.000 2.149 141 D HA -0.095 4.545 4.640 -0.001 0.000 0.201 141 D C 1.914 178.080 176.300 -0.223 0.000 0.972 141 D CA 0.673 54.607 54.000 -0.110 0.000 0.835 141 D CB 0.026 40.835 40.800 0.015 0.000 0.966 141 D HN 0.172 nan 8.370 nan 0.000 0.476 142 I N 1.233 121.540 120.570 -0.439 0.000 2.179 142 I HA -0.225 3.944 4.170 -0.001 0.000 0.242 142 I C 2.370 178.171 176.117 -0.528 0.000 1.088 142 I CA 0.859 61.822 61.300 -0.562 0.000 1.357 142 I CB -1.006 36.443 38.000 -0.918 0.000 1.051 142 I HN -0.094 nan 8.210 nan 0.000 0.409 143 A N 0.756 123.298 122.820 -0.463 0.000 1.940 143 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 143 A C 2.542 180.070 177.584 -0.093 0.000 1.176 143 A CA 2.054 53.914 52.037 -0.295 0.000 0.631 143 A CB -0.722 18.155 19.000 -0.206 0.000 0.814 143 A HN 0.451 nan 8.150 nan 0.000 0.446 144 A N -0.597 122.169 122.820 -0.090 0.000 1.930 144 A HA -0.092 4.227 4.320 -0.001 0.000 0.217 144 A C 2.017 179.615 177.584 0.023 0.000 1.175 144 A CA 2.002 54.025 52.037 -0.024 0.000 0.627 144 A CB -0.297 18.687 19.000 -0.026 0.000 0.815 144 A HN 0.350 nan 8.150 nan 0.000 0.443 145 K N -0.812 119.598 120.400 0.017 0.000 2.103 145 K HA -0.018 4.301 4.320 -0.001 0.000 0.204 145 K C 1.694 178.414 176.600 0.200 0.000 1.052 145 K CA 0.941 57.276 56.287 0.080 0.000 0.945 145 K CB -0.712 31.823 32.500 0.058 0.000 0.722 145 K HN 0.536 nan 8.250 nan 0.000 0.443 146 Y N 1.511 121.820 120.300 0.016 0.000 2.128 146 Y HA -0.198 4.350 4.550 -0.003 0.000 0.284 146 Y C 2.234 178.168 175.900 0.058 0.000 1.154 146 Y CA 0.985 59.133 58.100 0.080 0.000 1.149 146 Y CB -0.655 37.863 38.460 0.097 0.000 0.976 146 Y HN 0.091 nan 8.280 nan 0.000 0.505 147 K N 0.453 120.963 120.400 0.183 0.000 2.032 147 K HA -0.228 4.091 4.320 -0.001 0.000 0.209 147 K C 1.854 178.491 176.600 0.061 0.000 1.048 147 K CA 1.963 58.299 56.287 0.082 0.000 0.927 147 K CB -0.133 32.394 32.500 0.045 0.000 0.712 147 K HN 0.399 nan 8.250 nan 0.000 0.441 148 E N 0.200 120.439 120.200 0.064 0.000 2.204 148 E HA -0.165 4.185 4.350 -0.001 0.000 0.195 148 E C 1.730 178.356 176.600 0.044 0.000 0.990 148 E CA 0.875 57.302 56.400 0.045 0.000 0.821 148 E CB 0.043 29.769 29.700 0.043 0.000 0.750 148 E HN 0.338 nan 8.360 nan 0.000 0.477 149 L N -0.830 120.430 121.223 0.061 0.000 2.567 149 L HA 0.179 4.518 4.340 -0.001 0.000 0.225 149 L C 1.288 178.172 176.870 0.023 0.000 1.119 149 L CA 0.348 55.210 54.840 0.036 0.000 0.871 149 L CB 0.324 42.404 42.059 0.036 0.000 1.036 149 L HN 0.283 nan 8.230 nan 0.000 0.459 150 G N -0.793 108.032 108.800 0.041 0.000 2.144 150 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.218 150 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.218 150 G C 0.293 175.232 174.900 0.065 0.000 0.988 150 G CA 0.315 45.434 45.100 0.033 0.000 0.659 150 G HN 0.300 nan 8.290 nan 0.000 0.522 151 Y N 0.142 120.375 120.300 -0.111 0.000 2.472 151 Y HA 0.386 4.937 4.550 0.002 0.000 0.288 151 Y C 1.498 177.327 175.900 -0.119 0.000 1.154 151 Y CA 1.183 59.174 58.100 -0.181 0.000 1.238 151 Y CB 0.094 38.321 38.460 -0.389 0.000 1.287 151 Y HN 0.162 nan 8.280 nan 0.000 0.524 152 Q N 2.400 122.157 119.800 -0.073 0.000 2.365 152 Q HA -0.151 4.189 4.340 -0.001 0.000 0.371 152 Q C 0.068 175.787 176.000 -0.467 0.000 1.294 152 Q CA 0.877 56.608 55.803 -0.120 0.000 1.182 152 Q CB -1.437 27.270 28.738 -0.050 0.000 1.382 152 Q HN 0.665 nan 8.270 nan 0.000 0.339 153 G N 0.000 108.106 108.800 -1.157 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.184 45.100 -1.527 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925