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 1is7_1_H DATA FIRST_RESID 48 DATA SEQUENCE RPRSEEDNEL NLPNLAAAYS SILRSLGEDP QRQGLLKTPW RAATAMQFFT DATA SEQUENCE KGYQETISDV LNDAIFDEDH DEMVIVKDID MFSMCEHHLV PFVGRVHIGY DATA SEQUENCE LPNKQVLGLS KLARIVEIYS RRLQVQERLT KQIAVAITEA LQPAGVGVVI DATA SEQUENCE EATHMCMVMR GVQKMNSKTV TSTMLGVFRE DPKTREEFLT LIRS 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 48 R HA 0.000 nan 4.340 nan 0.000 0.208 48 R C 0.000 176.301 176.300 0.002 0.000 0.893 48 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 48 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 49 P HA 0.180 nan 4.420 nan 0.000 0.276 49 P C -0.546 176.764 177.300 0.017 0.000 1.235 49 P CA -0.445 62.665 63.100 0.017 0.000 0.772 49 P CB 0.837 32.542 31.700 0.008 0.000 0.871 50 R N 1.812 122.331 120.500 0.031 0.000 2.758 50 R HA 0.222 4.562 4.340 -0.001 0.000 0.263 50 R C 0.199 176.514 176.300 0.025 0.000 1.010 50 R CA 0.538 56.654 56.100 0.026 0.000 1.114 50 R CB 0.269 30.601 30.300 0.053 0.000 0.985 50 R HN 0.787 nan 8.270 nan 0.000 0.439 51 S N 0.835 116.546 115.700 0.020 0.000 2.627 51 S HA 0.221 4.690 4.470 -0.001 0.000 0.283 51 S C 0.289 174.902 174.600 0.022 0.000 1.127 51 S CA -1.096 57.115 58.200 0.018 0.000 0.863 51 S CB 1.753 64.960 63.200 0.012 0.000 1.121 51 S HN 0.621 nan 8.310 nan 0.000 0.479 52 E N 1.093 121.306 120.200 0.022 0.000 2.233 52 E HA -0.226 4.124 4.350 -0.001 0.000 0.199 52 E C 1.543 178.157 176.600 0.024 0.000 1.004 52 E CA 1.603 58.018 56.400 0.026 0.000 0.819 52 E CB -0.174 29.540 29.700 0.023 0.000 0.738 52 E HN 0.863 nan 8.360 nan 0.000 0.478 53 E N 0.685 120.896 120.200 0.019 0.000 2.028 53 E HA -0.170 4.180 4.350 -0.001 0.000 0.190 53 E C 1.368 177.979 176.600 0.018 0.000 0.984 53 E CA 1.066 57.476 56.400 0.017 0.000 0.800 53 E CB 0.144 29.851 29.700 0.012 0.000 0.758 53 E HN 0.084 nan 8.360 nan 0.000 0.448 54 D N 0.869 121.278 120.400 0.015 0.000 2.133 54 D HA -0.209 4.431 4.640 -0.001 0.000 0.192 54 D C 1.693 178.004 176.300 0.018 0.000 1.001 54 D CA 1.006 55.013 54.000 0.012 0.000 0.844 54 D CB -0.592 40.213 40.800 0.008 0.000 0.944 54 D HN 0.212 nan 8.370 nan 0.000 0.447 55 N N 0.966 119.682 118.700 0.027 0.000 2.025 55 N HA -0.148 4.591 4.740 -0.001 0.000 0.194 55 N C 1.712 177.247 175.510 0.042 0.000 1.044 55 N CA 0.957 54.029 53.050 0.037 0.000 0.851 55 N CB -0.381 38.134 38.487 0.046 0.000 1.036 55 N HN 0.437 nan 8.380 nan 0.000 0.422 56 E N 0.733 120.959 120.200 0.043 0.000 2.118 56 E HA -0.111 4.239 4.350 -0.001 0.000 0.195 56 E C 1.866 178.495 176.600 0.048 0.000 0.992 56 E CA 0.634 57.065 56.400 0.051 0.000 0.804 56 E CB -0.155 29.571 29.700 0.043 0.000 0.741 56 E HN 0.361 nan 8.360 nan 0.000 0.458 57 L N 0.744 121.987 121.223 0.032 0.000 2.478 57 L HA -0.028 4.311 4.340 -0.001 0.000 0.223 57 L C 1.746 178.627 176.870 0.019 0.000 1.140 57 L CA 0.333 55.188 54.840 0.025 0.000 0.842 57 L CB -0.159 41.909 42.059 0.015 0.000 0.953 57 L HN 0.118 nan 8.230 nan 0.000 0.452 58 N N -0.666 118.045 118.700 0.018 0.000 2.397 58 N HA 0.011 4.751 4.740 -0.001 0.000 0.190 58 N C 1.705 177.215 175.510 0.001 0.000 1.099 58 N CA 0.097 53.149 53.050 0.002 0.000 0.876 58 N CB 0.491 38.976 38.487 -0.004 0.000 1.143 58 N HN 0.091 nan 8.380 nan 0.000 0.468 59 L N 2.999 124.241 121.223 0.031 0.000 2.011 59 L HA -0.139 4.201 4.340 -0.001 0.000 0.225 59 L C -0.988 175.872 176.870 -0.018 0.000 1.084 59 L CA 2.442 57.306 54.840 0.040 0.000 0.791 59 L CB -1.539 40.592 42.059 0.119 0.000 0.898 59 L HN 0.031 nan 8.230 nan 0.000 0.440 60 P HA -0.148 nan 4.420 nan 0.000 0.216 60 P C 1.271 178.508 177.300 -0.105 0.000 1.153 60 P CA 1.710 64.807 63.100 -0.005 0.000 0.858 60 P CB -0.210 31.539 31.700 0.081 0.000 0.789 61 N N -0.780 117.876 118.700 -0.073 0.000 2.120 61 N HA -0.106 4.634 4.740 -0.001 0.000 0.188 61 N C 1.761 177.181 175.510 -0.150 0.000 1.024 61 N CA 1.144 54.137 53.050 -0.095 0.000 0.852 61 N CB -0.670 37.776 38.487 -0.068 0.000 1.003 61 N HN 0.189 nan 8.380 nan 0.000 0.424 62 L N 0.986 122.119 121.223 -0.150 0.000 2.005 62 L HA -0.115 4.224 4.340 -0.001 0.000 0.207 62 L C 2.609 179.338 176.870 -0.234 0.000 1.072 62 L CA 1.145 55.868 54.840 -0.195 0.000 0.744 62 L CB -0.641 41.367 42.059 -0.085 0.000 0.895 62 L HN 0.086 nan 8.230 nan 0.000 0.433 63 A N 0.171 122.810 122.820 -0.301 0.000 1.927 63 A HA -0.281 4.039 4.320 -0.001 0.000 0.220 63 A C 2.502 179.840 177.584 -0.411 0.000 1.185 63 A CA 2.160 53.874 52.037 -0.538 0.000 0.639 63 A CB -0.816 17.401 19.000 -1.306 0.000 0.820 63 A HN 0.456 nan 8.150 nan 0.000 0.451 64 A N -0.417 122.210 122.820 -0.322 0.000 1.898 64 A HA 0.191 4.510 4.320 -0.001 0.000 0.216 64 A C 2.522 180.008 177.584 -0.164 0.000 1.181 64 A CA 2.068 53.980 52.037 -0.208 0.000 0.620 64 A CB -1.021 17.892 19.000 -0.144 0.000 0.819 64 A HN 1.111 nan 8.150 nan 0.000 0.442 65 A N -1.342 121.352 122.820 -0.210 0.000 1.877 65 A HA -0.121 4.199 4.320 -0.001 0.000 0.216 65 A C 2.128 179.588 177.584 -0.207 0.000 1.186 65 A CA 1.541 53.436 52.037 -0.236 0.000 0.620 65 A CB -0.860 17.928 19.000 -0.352 0.000 0.822 65 A HN 0.639 nan 8.150 nan 0.000 0.443 66 Y N -0.614 119.620 120.300 -0.110 0.000 2.242 66 Y HA -0.150 4.399 4.550 -0.000 0.000 0.291 66 Y C 3.163 179.014 175.900 -0.083 0.000 1.137 66 Y CA 1.116 59.163 58.100 -0.088 0.000 1.181 66 Y CB -0.068 38.328 38.460 -0.107 0.000 0.989 66 Y HN 0.386 nan 8.280 nan 0.000 0.527 67 S N -0.858 114.858 115.700 0.028 0.000 2.419 67 S HA -0.214 4.256 4.470 -0.001 0.000 0.233 67 S C 2.285 176.890 174.600 0.008 0.000 1.016 67 S CA 1.312 59.511 58.200 -0.001 0.000 0.974 67 S CB -0.487 62.677 63.200 -0.059 0.000 0.786 67 S HN 0.457 nan 8.310 nan 0.000 0.492 68 S N 0.982 116.676 115.700 -0.009 0.000 2.345 68 S HA 0.002 4.472 4.470 -0.001 0.000 0.219 68 S C 1.797 176.405 174.600 0.014 0.000 1.031 68 S CA 1.258 59.452 58.200 -0.009 0.000 0.984 68 S CB -0.599 62.580 63.200 -0.036 0.000 0.874 68 S HN 0.612 nan 8.310 nan 0.000 0.451 69 I N 1.315 121.904 120.570 0.032 0.000 2.194 69 I HA -0.206 3.964 4.170 -0.001 0.000 0.246 69 I C 2.325 178.478 176.117 0.060 0.000 1.093 69 I CA 0.893 62.229 61.300 0.060 0.000 1.355 69 I CB -0.505 37.570 38.000 0.124 0.000 1.046 69 I HN 0.303 nan 8.210 nan 0.000 0.413 70 L N 0.644 121.906 121.223 0.064 0.000 2.013 70 L HA -0.241 4.099 4.340 -0.001 0.000 0.212 70 L C 2.679 179.571 176.870 0.035 0.000 1.073 70 L CA 1.943 56.812 54.840 0.048 0.000 0.753 70 L CB -0.748 41.338 42.059 0.045 0.000 0.890 70 L HN 0.148 nan 8.230 nan 0.000 0.432 71 R N -1.459 119.059 120.500 0.029 0.000 2.062 71 R HA -0.067 4.273 4.340 -0.001 0.000 0.229 71 R C 2.151 178.464 176.300 0.021 0.000 1.128 71 R CA 1.417 57.531 56.100 0.023 0.000 0.960 71 R CB -0.569 29.741 30.300 0.018 0.000 0.855 71 R HN 0.311 nan 8.270 nan 0.000 0.432 72 S N 1.204 116.917 115.700 0.021 0.000 2.462 72 S HA -0.112 4.358 4.470 -0.001 0.000 0.243 72 S C 1.798 176.412 174.600 0.024 0.000 1.003 72 S CA 0.990 59.202 58.200 0.020 0.000 0.970 72 S CB -0.145 63.066 63.200 0.019 0.000 0.762 72 S HN 0.252 nan 8.310 nan 0.000 0.510 73 L N -0.688 120.552 121.223 0.029 0.000 2.357 73 L HA 0.281 4.621 4.340 -0.001 0.000 0.211 73 L C 1.924 178.809 176.870 0.024 0.000 1.075 73 L CA 0.766 55.623 54.840 0.029 0.000 0.830 73 L CB 0.044 42.124 42.059 0.036 0.000 0.996 73 L HN 0.527 nan 8.230 nan 0.000 0.467 74 G N -1.186 107.627 108.800 0.023 0.000 2.613 74 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.199 74 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.199 74 G C 0.086 174.998 174.900 0.020 0.000 0.991 74 G CA -0.584 44.528 45.100 0.020 0.000 0.756 74 G HN 0.058 nan 8.290 nan 0.000 0.515 75 E N 0.734 120.948 120.200 0.023 0.000 2.314 75 E HA 0.435 4.785 4.350 -0.001 0.000 0.262 75 E C -0.990 175.624 176.600 0.023 0.000 1.093 75 E CA -0.420 55.994 56.400 0.023 0.000 0.908 75 E CB 1.370 31.084 29.700 0.025 0.000 1.091 75 E HN 0.158 nan 8.360 nan 0.000 0.425 76 D N 1.556 121.970 120.400 0.023 0.000 2.473 76 D HA 0.222 4.862 4.640 -0.001 0.000 0.226 76 D C -2.060 174.258 176.300 0.030 0.000 1.089 76 D CA -2.359 51.656 54.000 0.025 0.000 0.883 76 D CB 1.021 41.834 40.800 0.022 0.000 1.029 76 D HN -0.088 nan 8.370 nan 0.000 0.517 77 P HA -0.126 nan 4.420 nan 0.000 0.231 77 P C 0.809 178.141 177.300 0.054 0.000 1.154 77 P CA 0.811 63.938 63.100 0.046 0.000 0.762 77 P CB 0.295 32.023 31.700 0.047 0.000 0.790 78 Q N -1.459 118.367 119.800 0.043 0.000 2.402 78 Q HA 0.092 4.432 4.340 -0.001 0.000 0.206 78 Q C 0.757 176.778 176.000 0.034 0.000 0.919 78 Q CA 0.305 56.133 55.803 0.042 0.000 0.923 78 Q CB -0.111 28.648 28.738 0.034 0.000 1.048 78 Q HN 0.392 nan 8.270 nan 0.000 0.515 79 R N 1.049 121.567 120.500 0.030 0.000 2.678 79 R HA -0.057 4.282 4.340 -0.001 0.000 0.264 79 R C 1.753 178.067 176.300 0.023 0.000 0.995 79 R CA 0.785 56.899 56.100 0.023 0.000 1.098 79 R CB 0.089 30.402 30.300 0.021 0.000 0.949 79 R HN 0.306 nan 8.270 nan 0.000 0.422 80 Q N 2.153 121.963 119.800 0.017 0.000 2.197 80 Q HA -0.137 4.203 4.340 -0.001 0.000 0.207 80 Q C 2.017 178.026 176.000 0.014 0.000 0.984 80 Q CA 2.112 57.923 55.803 0.013 0.000 0.869 80 Q CB -0.594 28.149 28.738 0.008 0.000 0.906 80 Q HN 0.923 nan 8.270 nan 0.000 0.426 81 G N -1.426 107.383 108.800 0.015 0.000 2.744 81 G HA2 0.274 4.234 3.960 -0.001 0.000 0.211 81 G HA3 0.274 4.234 3.960 -0.001 0.000 0.211 81 G C 1.210 176.123 174.900 0.021 0.000 1.146 81 G CA 0.554 45.662 45.100 0.014 0.000 0.787 81 G HN 0.413 nan 8.290 nan 0.000 0.534 82 L N 0.502 121.742 121.223 0.028 0.000 2.585 82 L HA 0.458 4.798 4.340 -0.001 0.000 0.226 82 L C 2.383 179.291 176.870 0.063 0.000 1.113 82 L CA 0.381 55.243 54.840 0.037 0.000 0.876 82 L CB -0.107 41.972 42.059 0.033 0.000 1.072 82 L HN 0.103 nan 8.230 nan 0.000 0.468 83 L N -0.529 120.733 121.223 0.066 0.000 1.955 83 L HA -0.270 4.069 4.340 -0.001 0.000 0.213 83 L C 1.902 178.868 176.870 0.160 0.000 1.072 83 L CA 1.617 56.515 54.840 0.098 0.000 0.755 83 L CB -0.423 41.673 42.059 0.062 0.000 0.888 83 L HN 0.153 nan 8.230 nan 0.000 0.432 84 K N -0.896 119.577 120.400 0.122 0.000 2.525 84 K HA -0.014 4.306 4.320 -0.001 0.000 0.192 84 K C 1.787 178.508 176.600 0.202 0.000 1.029 84 K CA 0.407 56.798 56.287 0.173 0.000 1.029 84 K CB -0.010 32.530 32.500 0.066 0.000 0.814 84 K HN 0.279 nan 8.250 nan 0.000 0.503 85 T N 1.519 116.152 114.554 0.131 0.000 2.674 85 T HA -0.091 4.259 4.350 -0.001 0.000 0.265 85 T C -1.034 173.690 174.700 0.040 0.000 1.039 85 T CA 1.093 63.228 62.100 0.059 0.000 1.150 85 T CB -0.773 68.105 68.868 0.018 0.000 0.864 85 T HN 0.119 nan 8.240 nan 0.000 0.427 86 P HA -0.122 nan 4.420 nan 0.000 0.217 86 P C 1.126 178.352 177.300 -0.123 0.000 1.148 86 P CA 0.995 64.061 63.100 -0.056 0.000 0.828 86 P CB -0.084 31.509 31.700 -0.177 0.000 0.783 87 W N -0.558 120.756 121.300 0.022 0.000 2.481 87 W HA 0.067 4.727 4.660 -0.001 0.000 0.293 87 W C 2.356 178.862 176.519 -0.022 0.000 1.201 87 W CA 0.863 58.217 57.345 0.015 0.000 1.328 87 W CB -0.707 28.754 29.460 0.002 0.000 1.112 87 W HN -0.042 nan 8.180 nan 0.000 0.546 88 R N 0.329 120.919 120.500 0.151 0.000 2.081 88 R HA -0.112 4.228 4.340 -0.001 0.000 0.235 88 R C 2.414 178.659 176.300 -0.092 0.000 1.131 88 R CA 1.686 57.798 56.100 0.019 0.000 0.960 88 R CB -0.850 29.447 30.300 -0.005 0.000 0.856 88 R HN -0.004 nan 8.270 nan 0.000 0.436 89 A N 1.306 124.018 122.820 -0.180 0.000 1.908 89 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 89 A C 2.377 179.777 177.584 -0.306 0.000 1.181 89 A CA 1.860 53.631 52.037 -0.444 0.000 0.627 89 A CB -0.702 17.764 19.000 -0.890 0.000 0.818 89 A HN 0.421 nan 8.150 nan 0.000 0.445 90 A N -1.043 121.761 122.820 -0.027 0.000 1.902 90 A HA -0.068 4.251 4.320 -0.001 0.000 0.217 90 A C 2.312 179.929 177.584 0.055 0.000 1.181 90 A CA 2.277 54.416 52.037 0.171 0.000 0.623 90 A CB -1.296 17.755 19.000 0.084 0.000 0.818 90 A HN 0.449 nan 8.150 nan 0.000 0.443 91 T N 0.502 115.063 114.554 0.012 0.000 2.746 91 T HA -0.047 4.302 4.350 -0.001 0.000 0.267 91 T C 2.223 176.865 174.700 -0.097 0.000 1.039 91 T CA 1.654 63.750 62.100 -0.007 0.000 1.142 91 T CB -0.510 68.358 68.868 -0.001 0.000 0.866 91 T HN 0.599 nan 8.240 nan 0.000 0.444 92 A N 1.603 124.294 122.820 -0.216 0.000 1.877 92 A HA -0.089 4.230 4.320 -0.001 0.000 0.216 92 A C 2.243 179.415 177.584 -0.687 0.000 1.186 92 A CA 1.968 53.703 52.037 -0.503 0.000 0.620 92 A CB -0.731 17.965 19.000 -0.507 0.000 0.822 92 A HN 0.415 nan 8.150 nan 0.000 0.443 93 M N -0.108 119.308 119.600 -0.306 0.000 2.358 93 M HA -0.136 4.344 4.480 -0.001 0.000 0.264 93 M C 1.810 178.126 176.300 0.027 0.000 1.064 93 M CA 1.576 56.844 55.300 -0.053 0.000 1.093 93 M CB -0.578 32.146 32.600 0.207 0.000 1.401 93 M HN 0.533 nan 8.290 nan 0.000 0.440 94 Q N -2.002 117.800 119.800 0.004 0.000 2.302 94 Q HA -0.026 4.314 4.340 -0.001 0.000 0.202 94 Q C 1.797 177.840 176.000 0.072 0.000 0.936 94 Q CA 0.926 56.767 55.803 0.064 0.000 0.886 94 Q CB -0.149 28.630 28.738 0.067 0.000 0.986 94 Q HN 0.594 nan 8.270 nan 0.000 0.487 95 F N 0.304 120.176 119.950 -0.129 0.000 2.206 95 F HA -0.081 4.446 4.527 -0.001 0.000 0.298 95 F C 1.445 177.295 175.800 0.084 0.000 1.090 95 F CA 1.193 59.148 58.000 -0.076 0.000 1.323 95 F CB -0.086 38.813 39.000 -0.169 0.000 1.028 95 F HN -0.035 nan 8.300 nan 0.000 0.492 96 F N -0.111 119.860 119.950 0.036 0.000 2.502 96 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 96 F C 1.734 177.467 175.800 -0.112 0.000 1.111 96 F CA 0.792 58.758 58.000 -0.058 0.000 1.445 96 F CB -0.343 38.694 39.000 0.061 0.000 1.081 96 F HN 0.059 nan 8.300 nan 0.000 0.558 97 T N -2.984 111.632 114.554 0.103 0.000 3.200 97 T HA 0.082 4.432 4.350 -0.001 0.000 0.284 97 T C 1.132 175.828 174.700 -0.006 0.000 1.009 97 T CA -0.535 61.595 62.100 0.049 0.000 0.907 97 T CB -0.204 68.820 68.868 0.259 0.000 1.120 97 T HN 0.305 nan 8.240 nan 0.000 0.534 98 K N 1.228 121.575 120.400 -0.090 0.000 2.574 98 K HA 0.123 4.443 4.320 -0.001 0.000 0.193 98 K C 2.054 178.581 176.600 -0.122 0.000 1.035 98 K CA 0.946 57.183 56.287 -0.084 0.000 0.982 98 K CB -0.604 31.810 32.500 -0.142 0.000 0.795 98 K HN 0.306 nan 8.250 nan 0.000 0.491 99 G N 0.372 109.038 108.800 -0.222 0.000 2.448 99 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.218 99 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.218 99 G C 0.911 175.668 174.900 -0.240 0.000 1.135 99 G CA 0.219 45.153 45.100 -0.276 0.000 0.784 99 G HN 0.381 nan 8.290 nan 0.000 0.543 100 Y N 1.208 121.462 120.300 -0.076 0.000 2.274 100 Y HA -0.135 4.415 4.550 -0.000 0.000 0.290 100 Y C 2.819 178.681 175.900 -0.062 0.000 1.145 100 Y CA 1.233 59.297 58.100 -0.061 0.000 1.203 100 Y CB 0.079 38.522 38.460 -0.028 0.000 0.984 100 Y HN 0.350 nan 8.280 nan 0.000 0.533 101 Q N 1.074 120.928 119.800 0.092 0.000 2.259 101 Q HA 0.148 4.488 4.340 -0.001 0.000 0.228 101 Q C -0.698 175.298 176.000 -0.007 0.000 0.909 101 Q CA 0.355 56.181 55.803 0.039 0.000 0.948 101 Q CB -0.220 28.539 28.738 0.035 0.000 1.041 101 Q HN 0.474 nan 8.270 nan 0.000 0.445 102 E N 0.357 120.535 120.200 -0.036 0.000 2.454 102 E HA 0.465 4.814 4.350 -0.001 0.000 0.279 102 E C -1.177 175.366 176.600 -0.095 0.000 1.029 102 E CA -0.716 55.642 56.400 -0.069 0.000 0.831 102 E CB 2.124 31.764 29.700 -0.101 0.000 1.405 102 E HN 0.349 nan 8.360 nan 0.000 0.463 103 T N -2.387 112.109 114.554 -0.096 0.000 2.889 103 T HA 0.325 4.675 4.350 -0.001 0.000 0.315 103 T C 0.692 175.345 174.700 -0.079 0.000 1.291 103 T CA -0.797 61.246 62.100 -0.094 0.000 1.028 103 T CB 0.935 69.779 68.868 -0.040 0.000 1.235 103 T HN 0.634 nan 8.240 nan 0.000 0.491 104 I N 1.263 121.802 120.570 -0.052 0.000 2.399 104 I HA -0.222 3.947 4.170 -0.001 0.000 0.254 104 I C 2.041 178.154 176.117 -0.006 0.000 1.146 104 I CA 1.723 63.023 61.300 0.000 0.000 1.412 104 I CB -0.217 37.828 38.000 0.075 0.000 1.076 104 I HN 0.780 nan 8.210 nan 0.000 0.432 105 S N 1.071 116.764 115.700 -0.010 0.000 2.359 105 S HA -0.221 4.249 4.470 -0.001 0.000 0.224 105 S C 1.510 176.099 174.600 -0.018 0.000 1.035 105 S CA 1.702 59.894 58.200 -0.012 0.000 1.018 105 S CB -0.527 62.667 63.200 -0.011 0.000 0.876 105 S HN 0.572 nan 8.310 nan 0.000 0.448 106 D N 1.108 121.495 120.400 -0.022 0.000 2.158 106 D HA -0.098 4.541 4.640 -0.001 0.000 0.197 106 D C 2.006 178.295 176.300 -0.019 0.000 0.995 106 D CA 1.087 55.074 54.000 -0.022 0.000 0.846 106 D CB -0.378 40.406 40.800 -0.027 0.000 0.941 106 D HN 0.320 nan 8.370 nan 0.000 0.456 107 V N 0.719 120.622 119.914 -0.019 0.000 2.326 107 V HA -0.086 4.033 4.120 -0.001 0.000 0.238 107 V C 1.936 178.019 176.094 -0.018 0.000 1.038 107 V CA 0.210 62.502 62.300 -0.013 0.000 1.032 107 V CB -0.614 31.205 31.823 -0.007 0.000 0.675 107 V HN 0.065 nan 8.190 nan 0.000 0.467 108 L N 1.717 122.929 121.223 -0.019 0.000 4.555 108 L HA -0.427 3.913 4.340 -0.001 0.000 0.054 108 L C 2.447 179.290 176.870 -0.046 0.000 2.553 108 L CA 2.647 57.471 54.840 -0.028 0.000 1.897 108 L CB -1.007 41.037 42.059 -0.025 0.000 2.513 108 L HN 0.746 nan 8.230 nan 0.000 0.740 109 N N -0.446 118.221 118.700 -0.055 0.000 2.182 109 N HA -0.265 4.474 4.740 -0.001 0.000 0.192 109 N C 1.229 176.671 175.510 -0.114 0.000 1.007 109 N CA 2.163 55.164 53.050 -0.082 0.000 0.873 109 N CB -1.229 37.216 38.487 -0.069 0.000 0.998 109 N HN 0.692 nan 8.380 nan 0.000 0.436 110 D N 1.183 121.534 120.400 -0.082 0.000 2.244 110 D HA -0.128 4.512 4.640 -0.001 0.000 0.197 110 D C 0.329 176.549 176.300 -0.133 0.000 1.006 110 D CA 1.749 55.699 54.000 -0.083 0.000 0.888 110 D CB -0.076 40.701 40.800 -0.038 0.000 0.912 110 D HN 0.631 nan 8.370 nan 0.000 0.452 111 A N 0.326 123.056 122.820 -0.150 0.000 3.158 111 A HA 0.488 4.808 4.320 -0.001 0.000 0.302 111 A C -0.662 176.794 177.584 -0.213 0.000 1.162 111 A CA -0.500 51.403 52.037 -0.223 0.000 0.824 111 A CB 0.463 19.523 19.000 0.100 0.000 1.322 111 A HN 0.144 nan 8.150 nan 0.000 0.510 112 I N 1.648 121.928 120.570 -0.483 0.000 2.497 112 I HA 0.731 4.901 4.170 -0.001 0.000 0.284 112 I C -1.870 174.044 176.117 -0.339 0.000 1.060 112 I CA -0.813 60.370 61.300 -0.196 0.000 1.071 112 I CB 0.882 38.816 38.000 -0.109 0.000 1.216 112 I HN 0.325 nan 8.210 nan 0.000 0.442 113 F N 4.644 124.607 119.950 0.022 0.000 2.470 113 F HA 0.498 5.025 4.527 -0.000 0.000 0.329 113 F C 0.209 176.031 175.800 0.036 0.000 1.072 113 F CA -0.852 57.164 58.000 0.025 0.000 0.989 113 F CB 0.861 39.875 39.000 0.024 0.000 1.193 113 F HN 0.297 nan 8.300 nan 0.000 0.481 114 D N 1.568 122.093 120.400 0.209 0.000 2.359 114 D HA 0.158 4.798 4.640 -0.001 0.000 0.230 114 D C 0.240 176.623 176.300 0.140 0.000 1.118 114 D CA 0.259 54.343 54.000 0.140 0.000 0.844 114 D CB 1.631 42.485 40.800 0.090 0.000 1.059 114 D HN 0.593 nan 8.370 nan 0.000 0.493 115 E N 1.238 121.520 120.200 0.135 0.000 2.660 115 E HA 0.010 4.360 4.350 -0.001 0.000 0.216 115 E C -0.636 176.038 176.600 0.123 0.000 0.986 115 E CA -0.378 56.087 56.400 0.109 0.000 1.037 115 E CB 0.031 29.778 29.700 0.078 0.000 1.041 115 E HN 0.423 nan 8.360 nan 0.000 0.480 116 D N 0.555 121.027 120.400 0.121 0.000 2.802 116 D HA -0.283 4.357 4.640 -0.001 0.000 0.229 116 D C -1.268 175.123 176.300 0.152 0.000 1.203 116 D CA 0.869 54.934 54.000 0.107 0.000 0.712 116 D CB -1.031 39.815 40.800 0.077 0.000 0.973 116 D HN 0.367 nan 8.370 nan 0.000 0.407 117 H N 0.475 119.574 119.070 0.048 0.000 2.529 117 H HA 0.524 5.080 4.556 -0.001 0.000 0.348 117 H C -0.358 174.995 175.328 0.043 0.000 1.079 117 H CA -0.567 55.505 56.048 0.039 0.000 1.198 117 H CB 1.236 31.021 29.762 0.039 0.000 1.521 117 H HN 0.201 nan 8.280 nan 0.000 0.514 118 D N 1.911 122.080 120.400 -0.385 0.000 2.819 118 D HA 0.186 4.826 4.640 -0.001 0.000 0.326 118 D C -0.476 175.651 176.300 -0.288 0.000 1.408 118 D CA -0.414 53.452 54.000 -0.224 0.000 0.811 118 D CB 0.365 41.103 40.800 -0.103 0.000 1.148 118 D HN 0.406 nan 8.370 nan 0.000 0.457 119 E N 0.077 119.969 120.200 -0.514 0.000 2.336 119 E HA 0.307 4.656 4.350 -0.001 0.000 0.267 119 E C -0.523 176.013 176.600 -0.107 0.000 0.906 119 E CA -1.341 54.894 56.400 -0.275 0.000 0.781 119 E CB 2.301 31.840 29.700 -0.270 0.000 1.261 119 E HN 0.158 nan 8.360 nan 0.000 0.436 120 M N 2.163 121.738 119.600 -0.042 0.000 2.261 120 M HA 0.016 4.495 4.480 -0.001 0.000 0.350 120 M C -1.200 175.081 176.300 -0.032 0.000 1.343 120 M CA 0.378 55.668 55.300 -0.017 0.000 1.003 120 M CB 0.226 32.837 32.600 0.019 0.000 1.848 120 M HN 0.190 nan 8.290 nan 0.000 0.456 121 V N 7.325 127.109 119.914 -0.218 0.000 2.495 121 V HA 0.569 4.688 4.120 -0.001 0.000 0.298 121 V C -0.288 175.682 176.094 -0.207 0.000 1.031 121 V CA -0.642 61.492 62.300 -0.277 0.000 0.871 121 V CB 1.908 33.380 31.823 -0.585 0.000 0.988 121 V HN 0.766 nan 8.190 nan 0.000 0.432 122 I N 4.188 124.749 120.570 -0.015 0.000 2.533 122 I HA 0.551 4.721 4.170 -0.001 0.000 0.290 122 I C -1.092 175.101 176.117 0.127 0.000 1.056 122 I CA -0.846 60.528 61.300 0.124 0.000 1.057 122 I CB 2.475 40.605 38.000 0.216 0.000 1.240 122 I HN 0.267 nan 8.210 nan 0.000 0.423 123 V N 6.486 126.505 119.914 0.176 0.000 2.409 123 V HA 0.397 4.517 4.120 -0.001 0.000 0.290 123 V C -0.214 175.990 176.094 0.183 0.000 1.017 123 V CA -0.662 61.727 62.300 0.147 0.000 0.841 123 V CB 1.573 33.476 31.823 0.134 0.000 1.003 123 V HN 0.767 nan 8.190 nan 0.000 0.426 124 K N 1.945 122.449 120.400 0.173 0.000 2.313 124 K HA 0.656 4.976 4.320 -0.001 0.000 0.235 124 K C -0.528 176.191 176.600 0.198 0.000 1.035 124 K CA -0.744 55.705 56.287 0.270 0.000 0.868 124 K CB 1.477 34.122 32.500 0.242 0.000 1.232 124 K HN 0.345 nan 8.250 nan 0.000 0.459 125 D N 0.315 120.879 120.400 0.275 0.000 2.723 125 D HA -0.164 4.476 4.640 -0.001 0.000 0.236 125 D C -0.694 175.596 176.300 -0.018 0.000 1.138 125 D CA 0.897 54.959 54.000 0.104 0.000 0.676 125 D CB -1.195 39.676 40.800 0.118 0.000 1.069 125 D HN 0.498 nan 8.370 nan 0.000 0.430 126 I N 1.306 121.825 120.570 -0.086 0.000 2.379 126 I HA 0.015 4.185 4.170 -0.001 0.000 0.290 126 I C 0.992 177.002 176.117 -0.178 0.000 1.063 126 I CA -0.246 61.000 61.300 -0.091 0.000 1.351 126 I CB 0.596 38.551 38.000 -0.075 0.000 1.410 126 I HN -0.179 nan 8.210 nan 0.000 0.505 127 D N 7.795 128.091 120.400 -0.174 0.000 2.443 127 D HA 0.319 4.958 4.640 -0.001 0.000 0.239 127 D C -0.175 175.764 176.300 -0.601 0.000 1.136 127 D CA 0.358 54.154 54.000 -0.341 0.000 0.879 127 D CB 1.213 41.880 40.800 -0.223 0.000 1.195 127 D HN 0.357 nan 8.370 nan 0.000 0.443 128 M N 0.456 119.522 119.600 -0.891 0.000 2.421 128 M HA 0.612 5.092 4.480 -0.001 0.000 0.287 128 M C -2.052 173.566 176.300 -1.137 0.000 1.183 128 M CA -0.754 53.993 55.300 -0.921 0.000 0.916 128 M CB 1.612 33.948 32.600 -0.441 0.000 1.701 128 M HN 0.022 nan 8.290 nan 0.000 0.470 129 F N 0.334 120.141 119.950 -0.238 0.000 2.546 129 F HA 0.945 5.472 4.527 -0.001 0.000 0.320 129 F C 0.323 175.843 175.800 -0.466 0.000 1.076 129 F CA -0.740 57.060 58.000 -0.334 0.000 0.928 129 F CB 2.118 40.971 39.000 -0.244 0.000 1.189 129 F HN 0.909 nan 8.300 nan 0.000 0.465 130 S N 1.486 116.857 115.700 -0.548 0.000 2.672 130 S HA 0.743 5.213 4.470 -0.001 0.000 0.271 130 S C -1.738 172.555 174.600 -0.510 0.000 1.171 130 S CA -0.769 57.042 58.200 -0.649 0.000 0.817 130 S CB 1.439 64.010 63.200 -1.048 0.000 1.150 130 S HN 0.502 nan 8.310 nan 0.000 0.478 131 M N 2.119 121.604 119.600 -0.193 0.000 2.243 131 M HA 0.347 4.827 4.480 -0.001 0.000 0.324 131 M C -0.536 175.963 176.300 0.332 0.000 1.031 131 M CA -0.413 54.936 55.300 0.082 0.000 0.949 131 M CB 0.784 33.455 32.600 0.118 0.000 1.615 131 M HN 0.813 nan 8.290 nan 0.000 0.430 132 C N 5.428 124.973 119.300 0.408 0.000 2.610 132 C HA 0.103 4.563 4.460 -0.001 0.000 0.382 132 C C 1.712 176.849 174.990 0.245 0.000 1.287 132 C CA -0.162 59.064 59.018 0.347 0.000 1.640 132 C CB -1.083 26.855 27.740 0.330 0.000 2.335 132 C HN 1.018 nan 8.230 nan 0.000 0.577 133 E N 2.343 122.654 120.200 0.185 0.000 2.401 133 E HA -0.228 4.122 4.350 -0.001 0.000 0.199 133 E C 1.009 177.767 176.600 0.264 0.000 1.023 133 E CA 1.548 58.069 56.400 0.201 0.000 0.859 133 E CB -0.235 29.577 29.700 0.187 0.000 0.780 133 E HN 0.958 nan 8.360 nan 0.000 0.523 134 H N -1.032 118.080 119.070 0.071 0.000 2.431 134 H HA 0.079 4.634 4.556 -0.001 0.000 0.295 134 H C 0.835 176.026 175.328 -0.229 0.000 1.038 134 H CA 1.091 57.089 56.048 -0.083 0.000 1.360 134 H CB 0.318 30.013 29.762 -0.111 0.000 1.433 134 H HN 0.347 nan 8.280 nan 0.000 0.536 135 H N -0.782 118.409 119.070 0.201 0.000 3.233 135 H HA 0.245 4.801 4.556 -0.000 0.000 0.263 135 H C 0.332 175.745 175.328 0.143 0.000 1.168 135 H CA -0.103 56.031 56.048 0.143 0.000 1.159 135 H CB 0.842 30.678 29.762 0.123 0.000 1.593 135 H HN 0.027 nan 8.280 nan 0.000 0.580 136 L N 0.709 122.090 121.223 0.263 0.000 3.843 136 L HA -0.195 4.144 4.340 -0.001 0.000 0.411 136 L C -0.974 176.032 176.870 0.226 0.000 1.205 136 L CA 0.058 55.035 54.840 0.230 0.000 0.945 136 L CB -1.570 40.609 42.059 0.200 0.000 1.929 136 L HN 0.078 nan 8.230 nan 0.000 0.934 137 V N -0.030 120.024 119.914 0.234 0.000 2.581 137 V HA 0.545 4.664 4.120 -0.001 0.000 0.303 137 V C -1.634 174.564 176.094 0.175 0.000 1.041 137 V CA -1.213 61.193 62.300 0.176 0.000 0.907 137 V CB 2.005 33.915 31.823 0.145 0.000 0.994 137 V HN -0.031 nan 8.190 nan 0.000 0.442 138 P HA 0.355 nan 4.420 nan 0.000 0.276 138 P C -1.278 176.093 177.300 0.118 0.000 1.244 138 P CA -0.221 62.887 63.100 0.014 0.000 0.801 138 P CB 0.895 32.472 31.700 -0.205 0.000 1.006 139 F N -0.376 119.508 119.950 -0.110 0.000 2.529 139 F HA 0.643 5.169 4.527 -0.001 0.000 0.320 139 F C -1.085 174.594 175.800 -0.201 0.000 1.118 139 F CA -1.527 56.334 58.000 -0.231 0.000 0.915 139 F CB 0.922 39.614 39.000 -0.513 0.000 1.161 139 F HN -0.042 nan 8.300 nan 0.000 0.445 140 V N 3.106 122.970 119.914 -0.083 0.000 2.667 140 V HA 1.002 5.121 4.120 -0.001 0.000 0.308 140 V C 0.242 176.258 176.094 -0.130 0.000 1.048 140 V CA 0.037 62.261 62.300 -0.126 0.000 0.928 140 V CB 0.957 32.777 31.823 -0.006 0.000 1.004 140 V HN 1.315 nan 8.190 nan 0.000 0.444 141 G N 3.640 112.309 108.800 -0.218 0.000 2.510 141 G HA2 0.581 4.541 3.960 -0.001 0.000 0.277 141 G HA3 0.581 4.541 3.960 -0.001 0.000 0.277 141 G C -1.545 173.213 174.900 -0.237 0.000 1.223 141 G CA -0.848 44.153 45.100 -0.166 0.000 0.887 141 G HN 0.521 nan 8.290 nan 0.000 0.485 142 R N -1.148 119.230 120.500 -0.204 0.000 2.725 142 R HA 0.675 5.015 4.340 -0.001 0.000 0.277 142 R C -1.430 174.632 176.300 -0.396 0.000 0.987 142 R CA -0.664 55.264 56.100 -0.286 0.000 0.901 142 R CB 2.771 32.937 30.300 -0.223 0.000 1.207 142 R HN 0.360 nan 8.270 nan 0.000 0.463 143 V N 2.834 122.485 119.914 -0.440 0.000 2.555 143 V HA 0.426 4.545 4.120 -0.001 0.000 0.302 143 V C -0.597 175.205 176.094 -0.486 0.000 1.038 143 V CA -0.828 61.251 62.300 -0.368 0.000 0.887 143 V CB 1.793 33.512 31.823 -0.174 0.000 0.991 143 V HN 0.679 nan 8.190 nan 0.000 0.434 144 H N 4.672 123.788 119.070 0.078 0.000 2.609 144 H HA 0.657 5.213 4.556 -0.000 0.000 0.344 144 H C -0.870 174.616 175.328 0.265 0.000 1.040 144 H CA -0.447 55.686 56.048 0.143 0.000 1.216 144 H CB 2.213 32.031 29.762 0.092 0.000 1.529 144 H HN 0.462 nan 8.280 nan 0.000 0.519 145 I N 1.261 122.050 120.570 0.366 0.000 2.689 145 I HA 0.587 4.757 4.170 -0.001 0.000 0.299 145 I C 0.255 176.525 176.117 0.256 0.000 1.059 145 I CA -0.748 60.699 61.300 0.244 0.000 1.055 145 I CB 2.708 40.787 38.000 0.131 0.000 1.243 145 I HN 0.640 nan 8.210 nan 0.000 0.425 146 G N 3.798 112.543 108.800 -0.093 0.000 2.718 146 G HA2 0.732 4.692 3.960 -0.001 0.000 0.295 146 G HA3 0.732 4.692 3.960 -0.001 0.000 0.295 146 G C -2.061 172.664 174.900 -0.291 0.000 1.421 146 G CA -0.472 44.542 45.100 -0.143 0.000 0.902 146 G HN 0.634 nan 8.290 nan 0.000 0.501 147 Y N -1.060 119.162 120.300 -0.128 0.000 2.565 147 Y HA 0.674 5.224 4.550 -0.000 0.000 0.330 147 Y C -1.656 174.322 175.900 0.129 0.000 1.150 147 Y CA -1.633 56.374 58.100 -0.155 0.000 1.055 147 Y CB 1.363 39.719 38.460 -0.172 0.000 1.337 147 Y HN 0.481 nan 8.280 nan 0.000 0.457 148 L N 5.697 127.116 121.223 0.326 0.000 2.270 148 L HA 0.440 4.779 4.340 -0.001 0.000 0.286 148 L C -2.238 174.774 176.870 0.237 0.000 1.059 148 L CA -1.967 52.999 54.840 0.210 0.000 0.839 148 L CB 1.447 43.630 42.059 0.206 0.000 1.221 148 L HN 0.480 nan 8.230 nan 0.000 0.431 149 P HA -0.033 nan 4.420 nan 0.000 0.269 149 P C -0.884 176.501 177.300 0.142 0.000 1.215 149 P CA -0.159 63.110 63.100 0.281 0.000 0.780 149 P CB 0.832 32.733 31.700 0.336 0.000 0.898 150 N N 1.673 120.443 118.700 0.117 0.000 2.990 150 N HA 0.090 4.830 4.740 -0.001 0.000 0.288 150 N C 0.107 175.661 175.510 0.073 0.000 1.624 150 N CA -0.442 52.651 53.050 0.072 0.000 0.961 150 N CB -0.076 38.442 38.487 0.053 0.000 1.259 150 N HN 0.223 nan 8.380 nan 0.000 0.489 151 K N -0.817 119.635 120.400 0.087 0.000 4.018 151 K HA -0.248 4.072 4.320 -0.001 0.000 0.416 151 K C -0.474 176.199 176.600 0.123 0.000 0.464 151 K CA 1.531 57.875 56.287 0.095 0.000 1.816 151 K CB -0.802 31.738 32.500 0.066 0.000 0.928 151 K HN 0.491 nan 8.250 nan 0.000 0.497 152 Q N 0.906 120.773 119.800 0.112 0.000 2.267 152 Q HA 0.452 4.791 4.340 -0.001 0.000 0.255 152 Q C -0.494 175.609 176.000 0.172 0.000 0.923 152 Q CA -0.384 55.489 55.803 0.117 0.000 0.925 152 Q CB 1.801 30.576 28.738 0.061 0.000 1.195 152 Q HN 0.044 nan 8.270 nan 0.000 0.417 153 V N 3.065 123.102 119.914 0.204 0.000 2.994 153 V HA 0.491 4.611 4.120 -0.001 0.000 0.318 153 V C -0.298 175.924 176.094 0.213 0.000 1.085 153 V CA -0.914 61.549 62.300 0.272 0.000 0.998 153 V CB 2.029 34.005 31.823 0.255 0.000 1.063 153 V HN 0.642 nan 8.190 nan 0.000 0.447 154 L N 1.076 122.416 121.223 0.195 0.000 2.334 154 L HA 0.773 5.112 4.340 -0.001 0.000 0.273 154 L C 0.607 177.595 176.870 0.197 0.000 1.013 154 L CA -0.395 54.522 54.840 0.127 0.000 0.816 154 L CB 1.770 43.795 42.059 -0.057 0.000 1.278 154 L HN 0.826 nan 8.230 nan 0.000 0.431 155 G N 2.380 111.323 108.800 0.237 0.000 2.503 155 G HA2 0.276 4.236 3.960 -0.001 0.000 0.257 155 G HA3 0.276 4.236 3.960 -0.001 0.000 0.257 155 G C 0.818 175.788 174.900 0.117 0.000 1.214 155 G CA -0.534 44.685 45.100 0.198 0.000 0.839 155 G HN 0.717 nan 8.290 nan 0.000 0.559 156 L N 1.156 122.424 121.223 0.075 0.000 1.989 156 L HA -0.170 4.170 4.340 -0.001 0.000 0.211 156 L C 3.173 180.079 176.870 0.061 0.000 1.071 156 L CA 1.715 56.593 54.840 0.064 0.000 0.749 156 L CB -0.554 41.531 42.059 0.042 0.000 0.890 156 L HN 0.548 nan 8.230 nan 0.000 0.431 157 S N -0.227 115.510 115.700 0.063 0.000 2.365 157 S HA -0.216 4.254 4.470 -0.001 0.000 0.225 157 S C 1.950 176.582 174.600 0.055 0.000 1.039 157 S CA 1.441 59.675 58.200 0.057 0.000 1.033 157 S CB -0.188 63.049 63.200 0.062 0.000 0.887 157 S HN 0.233 nan 8.310 nan 0.000 0.447 158 K N 1.206 121.647 120.400 0.067 0.000 2.057 158 K HA 0.046 4.366 4.320 -0.001 0.000 0.207 158 K C 1.962 178.584 176.600 0.036 0.000 1.049 158 K CA 0.715 57.032 56.287 0.049 0.000 0.931 158 K CB -0.919 31.615 32.500 0.057 0.000 0.714 158 K HN 0.226 nan 8.250 nan 0.000 0.440 159 L N 0.449 121.697 121.223 0.042 0.000 2.042 159 L HA -0.124 4.215 4.340 -0.001 0.000 0.210 159 L C 1.953 178.841 176.870 0.031 0.000 1.076 159 L CA 2.136 56.995 54.840 0.031 0.000 0.749 159 L CB -0.900 41.190 42.059 0.052 0.000 0.893 159 L HN 0.188 nan 8.230 nan 0.000 0.432 160 A N -0.797 122.044 122.820 0.035 0.000 1.969 160 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 160 A C 2.526 180.124 177.584 0.024 0.000 1.169 160 A CA 1.645 53.699 52.037 0.029 0.000 0.635 160 A CB -0.603 18.418 19.000 0.035 0.000 0.810 160 A HN 0.490 nan 8.150 nan 0.000 0.445 161 R N -0.349 120.165 120.500 0.024 0.000 2.092 161 R HA -0.001 4.338 4.340 -0.001 0.000 0.231 161 R C 1.854 178.159 176.300 0.009 0.000 1.119 161 R CA 1.289 57.396 56.100 0.010 0.000 0.970 161 R CB -0.319 29.986 30.300 0.008 0.000 0.864 161 R HN 0.581 nan 8.270 nan 0.000 0.440 162 I N 0.075 120.666 120.570 0.035 0.000 2.226 162 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 162 I C 2.142 178.339 176.117 0.134 0.000 1.100 162 I CA 1.036 62.391 61.300 0.091 0.000 1.374 162 I CB -0.193 37.860 38.000 0.088 0.000 1.057 162 I HN 0.032 nan 8.210 nan 0.000 0.413 163 V N 0.741 120.695 119.914 0.066 0.000 2.295 163 V HA -0.284 3.835 4.120 -0.001 0.000 0.246 163 V C 2.510 178.616 176.094 0.021 0.000 1.049 163 V CA 2.146 64.472 62.300 0.044 0.000 1.024 163 V CB -0.610 31.206 31.823 -0.011 0.000 0.648 163 V HN 0.411 nan 8.190 nan 0.000 0.447 164 E N 0.492 120.689 120.200 -0.005 0.000 2.058 164 E HA -0.222 4.128 4.350 -0.001 0.000 0.194 164 E C 1.991 178.536 176.600 -0.092 0.000 0.997 164 E CA 1.784 58.160 56.400 -0.040 0.000 0.801 164 E CB -0.380 29.302 29.700 -0.029 0.000 0.746 164 E HN 0.575 nan 8.360 nan 0.000 0.450 165 I N -0.400 120.101 120.570 -0.115 0.000 2.113 165 I HA -0.337 3.833 4.170 -0.001 0.000 0.242 165 I C 1.783 177.694 176.117 -0.343 0.000 1.064 165 I CA 1.653 62.796 61.300 -0.261 0.000 1.320 165 I CB -0.330 37.453 38.000 -0.361 0.000 1.028 165 I HN 0.252 nan 8.210 nan 0.000 0.406 166 Y N 0.115 120.350 120.300 -0.108 0.000 2.519 166 Y HA -0.090 4.459 4.550 -0.001 0.000 0.287 166 Y C 2.764 178.584 175.900 -0.134 0.000 1.128 166 Y CA 0.848 58.880 58.100 -0.113 0.000 1.282 166 Y CB -0.230 38.189 38.460 -0.069 0.000 1.027 166 Y HN 0.218 nan 8.280 nan 0.000 0.551 167 S N -0.096 115.598 115.700 -0.010 0.000 2.439 167 S HA 0.024 4.493 4.470 -0.001 0.000 0.224 167 S C 1.048 175.553 174.600 -0.158 0.000 1.029 167 S CA -0.011 58.132 58.200 -0.095 0.000 0.946 167 S CB -0.130 62.993 63.200 -0.128 0.000 0.797 167 S HN 0.190 nan 8.310 nan 0.000 0.504 168 R N 3.017 123.411 120.500 -0.177 0.000 3.710 168 R HA 0.380 4.720 4.340 -0.001 0.000 0.201 168 R C -0.069 176.053 176.300 -0.296 0.000 1.641 168 R CA 0.018 55.993 56.100 -0.207 0.000 1.390 168 R CB -0.712 29.441 30.300 -0.246 0.000 1.341 168 R HN 0.691 nan 8.270 nan 0.000 0.728 169 R N -0.849 119.487 120.500 -0.273 0.000 2.825 169 R HA 0.183 4.523 4.340 -0.001 0.000 0.274 169 R C -1.235 175.010 176.300 -0.092 0.000 1.026 169 R CA -0.976 54.861 56.100 -0.438 0.000 0.867 169 R CB 0.384 30.020 30.300 -1.105 0.000 1.268 169 R HN 0.084 nan 8.270 nan 0.000 0.491 170 L N 2.252 123.549 121.223 0.123 0.000 2.540 170 L HA 0.108 4.447 4.340 -0.001 0.000 0.276 170 L C 0.133 177.108 176.870 0.175 0.000 1.212 170 L CA 0.452 55.413 54.840 0.201 0.000 0.893 170 L CB 0.089 42.308 42.059 0.266 0.000 1.138 170 L HN 0.569 nan 8.230 nan 0.000 0.491 171 Q N 2.370 122.292 119.800 0.204 0.000 2.615 171 Q HA 0.619 4.959 4.340 -0.001 0.000 0.298 171 Q C -1.372 174.737 176.000 0.182 0.000 1.023 171 Q CA -0.701 55.229 55.803 0.212 0.000 0.768 171 Q CB 3.088 31.976 28.738 0.251 0.000 1.500 171 Q HN 0.339 nan 8.270 nan 0.000 0.441 172 V N 1.541 121.518 119.914 0.104 0.000 2.577 172 V HA 0.132 4.252 4.120 -0.001 0.000 0.303 172 V C 1.045 177.137 176.094 -0.003 0.000 1.042 172 V CA -0.222 62.038 62.300 -0.067 0.000 0.872 172 V CB 1.847 33.610 31.823 -0.099 0.000 0.998 172 V HN 0.769 nan 8.190 nan 0.000 0.423 173 Q N 2.292 122.018 119.800 -0.122 0.000 2.096 173 Q HA -0.282 4.058 4.340 -0.001 0.000 0.208 173 Q C 1.569 177.584 176.000 0.025 0.000 0.993 173 Q CA 2.690 58.495 55.803 0.003 0.000 0.862 173 Q CB 0.273 28.971 28.738 -0.066 0.000 0.915 173 Q HN 0.887 nan 8.270 nan 0.000 0.416 174 E N -0.124 120.064 120.200 -0.021 0.000 2.097 174 E HA -0.215 4.134 4.350 -0.001 0.000 0.196 174 E C 1.843 178.443 176.600 -0.000 0.000 1.000 174 E CA 1.368 57.763 56.400 -0.009 0.000 0.804 174 E CB -0.216 29.472 29.700 -0.020 0.000 0.740 174 E HN 0.256 nan 8.360 nan 0.000 0.454 175 R N 0.209 120.713 120.500 0.007 0.000 2.073 175 R HA -0.082 4.258 4.340 -0.001 0.000 0.229 175 R C 2.214 178.513 176.300 -0.002 0.000 1.120 175 R CA 0.878 56.983 56.100 0.009 0.000 0.967 175 R CB -0.308 30.011 30.300 0.032 0.000 0.862 175 R HN 0.225 nan 8.270 nan 0.000 0.436 176 L N 1.127 122.373 121.223 0.040 0.000 2.042 176 L HA -0.146 4.193 4.340 -0.001 0.000 0.210 176 L C 1.876 178.724 176.870 -0.036 0.000 1.076 176 L CA 2.107 56.965 54.840 0.030 0.000 0.749 176 L CB -0.806 41.325 42.059 0.119 0.000 0.893 176 L HN 0.164 nan 8.230 nan 0.000 0.432 177 T N -0.666 113.882 114.554 -0.010 0.000 2.708 177 T HA -0.251 4.099 4.350 -0.001 0.000 0.266 177 T C 1.940 176.596 174.700 -0.073 0.000 1.037 177 T CA 1.897 63.981 62.100 -0.025 0.000 1.146 177 T CB -0.220 68.652 68.868 0.007 0.000 0.865 177 T HN 0.302 nan 8.240 nan 0.000 0.435 178 K N 0.663 121.019 120.400 -0.073 0.000 2.057 178 K HA -0.084 4.236 4.320 -0.001 0.000 0.207 178 K C 2.550 179.046 176.600 -0.175 0.000 1.049 178 K CA 1.157 57.386 56.287 -0.096 0.000 0.931 178 K CB -0.024 32.438 32.500 -0.063 0.000 0.714 178 K HN 0.400 nan 8.250 nan 0.000 0.440 179 Q N 0.067 119.715 119.800 -0.254 0.000 2.119 179 Q HA -0.111 4.229 4.340 -0.001 0.000 0.201 179 Q C 2.067 177.665 176.000 -0.670 0.000 0.972 179 Q CA 1.325 56.823 55.803 -0.507 0.000 0.847 179 Q CB -0.013 28.304 28.738 -0.702 0.000 0.903 179 Q HN 0.373 nan 8.270 nan 0.000 0.433 180 I N 0.573 120.862 120.570 -0.468 0.000 2.252 180 I HA -0.235 3.935 4.170 -0.001 0.000 0.245 180 I C 2.419 178.408 176.117 -0.214 0.000 1.102 180 I CA 0.819 61.936 61.300 -0.305 0.000 1.385 180 I CB -0.399 37.509 38.000 -0.153 0.000 1.064 180 I HN 0.148 nan 8.210 nan 0.000 0.414 181 A N 0.590 123.297 122.820 -0.188 0.000 1.877 181 A HA -0.142 4.178 4.320 -0.001 0.000 0.216 181 A C 2.418 179.905 177.584 -0.162 0.000 1.186 181 A CA 1.717 53.655 52.037 -0.164 0.000 0.620 181 A CB -0.931 17.987 19.000 -0.138 0.000 0.822 181 A HN 0.231 nan 8.150 nan 0.000 0.443 182 V N -0.159 119.656 119.914 -0.165 0.000 2.427 182 V HA -0.199 3.921 4.120 -0.001 0.000 0.248 182 V C 3.032 179.054 176.094 -0.120 0.000 1.051 182 V CA 1.725 63.947 62.300 -0.130 0.000 1.048 182 V CB -1.197 30.555 31.823 -0.118 0.000 0.666 182 V HN 0.613 nan 8.190 nan 0.000 0.456 183 A N 0.143 122.871 122.820 -0.153 0.000 1.908 183 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 183 A C 2.159 179.697 177.584 -0.076 0.000 1.181 183 A CA 2.013 54.007 52.037 -0.072 0.000 0.627 183 A CB -0.534 18.448 19.000 -0.029 0.000 0.818 183 A HN 0.531 nan 8.150 nan 0.000 0.445 184 I N -0.544 119.953 120.570 -0.122 0.000 2.439 184 I HA -0.168 4.002 4.170 -0.001 0.000 0.251 184 I C 2.387 178.403 176.117 -0.169 0.000 1.139 184 I CA 1.534 62.734 61.300 -0.167 0.000 1.438 184 I CB -0.531 37.340 38.000 -0.216 0.000 1.085 184 I HN 0.244 nan 8.210 nan 0.000 0.427 185 T N 0.221 114.693 114.554 -0.137 0.000 2.821 185 T HA -0.135 4.215 4.350 -0.001 0.000 0.267 185 T C 1.706 176.359 174.700 -0.079 0.000 1.046 185 T CA 1.223 63.258 62.100 -0.108 0.000 1.139 185 T CB -0.201 68.614 68.868 -0.090 0.000 0.871 185 T HN 0.427 nan 8.240 nan 0.000 0.454 186 E N 1.321 121.481 120.200 -0.066 0.000 2.107 186 E HA 0.065 4.415 4.350 -0.001 0.000 0.191 186 E C 2.322 178.894 176.600 -0.046 0.000 0.982 186 E CA 0.820 57.194 56.400 -0.044 0.000 0.809 186 E CB -0.133 29.551 29.700 -0.026 0.000 0.756 186 E HN 0.452 nan 8.360 nan 0.000 0.459 187 A N 0.274 123.058 122.820 -0.059 0.000 2.235 187 A HA 0.056 4.376 4.320 -0.001 0.000 0.208 187 A C 1.691 179.229 177.584 -0.077 0.000 1.172 187 A CA 0.666 52.666 52.037 -0.062 0.000 0.786 187 A CB 0.042 19.004 19.000 -0.064 0.000 0.804 187 A HN 0.159 nan 8.150 nan 0.000 0.479 188 L N -3.754 117.417 121.223 -0.087 0.000 3.406 188 L HA 0.131 4.470 4.340 -0.001 0.000 0.309 188 L C 0.010 176.854 176.870 -0.043 0.000 1.159 188 L CA -0.185 54.607 54.840 -0.081 0.000 1.122 188 L CB 0.335 42.299 42.059 -0.158 0.000 1.633 188 L HN 0.219 nan 8.230 nan 0.000 0.607 189 Q N 1.055 120.830 119.800 -0.042 0.000 2.443 189 Q HA -0.149 4.191 4.340 -0.001 0.000 0.337 189 Q C -2.299 173.701 176.000 -0.001 0.000 1.401 189 Q CA 0.349 56.141 55.803 -0.019 0.000 0.943 189 Q CB -1.315 27.418 28.738 -0.009 0.000 1.177 189 Q HN 0.300 nan 8.270 nan 0.000 0.394 190 P HA 0.246 nan 4.420 nan 0.000 0.279 190 P C -0.097 177.235 177.300 0.053 0.000 1.276 190 P CA 0.048 63.176 63.100 0.047 0.000 0.801 190 P CB 1.101 32.836 31.700 0.058 0.000 1.127 191 A N -0.118 122.753 122.820 0.085 0.000 2.206 191 A HA 0.440 4.760 4.320 -0.001 0.000 0.211 191 A C 1.000 178.652 177.584 0.113 0.000 1.158 191 A CA 1.110 53.195 52.037 0.080 0.000 0.761 191 A CB -1.044 18.001 19.000 0.075 0.000 0.801 191 A HN 0.822 nan 8.150 nan 0.000 0.473 192 G N -2.450 106.429 108.800 0.131 0.000 2.355 192 G HA2 0.493 4.453 3.960 -0.001 0.000 0.296 192 G HA3 0.493 4.453 3.960 -0.001 0.000 0.296 192 G C -1.555 173.298 174.900 -0.080 0.000 1.507 192 G CA 0.188 45.383 45.100 0.158 0.000 0.823 192 G HN 1.254 nan 8.290 nan 0.000 0.569 193 V N -0.483 119.145 119.914 -0.476 0.000 3.048 193 V HA 0.967 5.087 4.120 -0.001 0.000 0.303 193 V C -0.284 175.077 176.094 -1.221 0.000 1.214 193 V CA 0.487 62.255 62.300 -0.885 0.000 0.984 193 V CB 2.071 33.666 31.823 -0.379 0.000 1.054 193 V HN 2.162 nan 8.190 nan 0.000 0.430 194 G N 3.652 111.593 108.800 -1.432 0.000 2.617 194 G HA2 0.700 4.660 3.960 -0.001 0.000 0.306 194 G HA3 0.700 4.660 3.960 -0.001 0.000 0.306 194 G C -1.777 172.874 174.900 -0.415 0.000 1.360 194 G CA -0.592 43.977 45.100 -0.884 0.000 0.983 194 G HN 1.151 nan 8.290 nan 0.000 0.496 195 V N 1.484 121.364 119.914 -0.057 0.000 2.623 195 V HA 0.622 4.741 4.120 -0.001 0.000 0.304 195 V C -0.588 175.623 176.094 0.195 0.000 1.054 195 V CA -0.726 61.625 62.300 0.084 0.000 0.882 195 V CB 1.761 33.575 31.823 -0.015 0.000 1.002 195 V HN 0.639 nan 8.190 nan 0.000 0.424 196 V N 5.762 125.837 119.914 0.268 0.000 2.656 196 V HA 0.604 4.723 4.120 -0.001 0.000 0.307 196 V C -0.582 175.596 176.094 0.139 0.000 1.051 196 V CA -0.429 62.007 62.300 0.227 0.000 0.893 196 V CB 2.211 34.203 31.823 0.281 0.000 0.999 196 V HN 0.728 nan 8.190 nan 0.000 0.426 197 I N 4.178 124.802 120.570 0.091 0.000 2.498 197 I HA 0.525 4.694 4.170 -0.001 0.000 0.290 197 I C -0.550 175.601 176.117 0.057 0.000 1.032 197 I CA -0.529 60.790 61.300 0.031 0.000 1.073 197 I CB 2.275 40.296 38.000 0.036 0.000 1.251 197 I HN 0.779 nan 8.210 nan 0.000 0.426 198 E N 5.874 126.092 120.200 0.030 0.000 2.199 198 E HA 0.849 5.199 4.350 -0.001 0.000 0.265 198 E C -1.345 175.265 176.600 0.017 0.000 0.882 198 E CA -0.938 55.492 56.400 0.050 0.000 0.759 198 E CB 2.535 32.283 29.700 0.081 0.000 1.148 198 E HN 0.608 nan 8.360 nan 0.000 0.412 199 A N 2.479 125.316 122.820 0.029 0.000 2.572 199 A HA 0.650 4.969 4.320 -0.001 0.000 0.295 199 A C -0.762 176.793 177.584 -0.049 0.000 1.072 199 A CA -0.836 51.190 52.037 -0.018 0.000 0.691 199 A CB 2.152 21.171 19.000 0.032 0.000 1.291 199 A HN 0.490 nan 8.150 nan 0.000 0.404 200 T N 2.302 116.810 114.554 -0.077 0.000 2.767 200 T HA 0.435 4.784 4.350 -0.001 0.000 0.284 200 T C -0.681 173.948 174.700 -0.119 0.000 0.973 200 T CA -0.036 62.041 62.100 -0.038 0.000 0.996 200 T CB 0.067 68.933 68.868 -0.004 0.000 0.927 200 T HN 0.500 nan 8.240 nan 0.000 0.456 201 H N 4.148 123.241 119.070 0.038 0.000 2.640 201 H HA 0.211 4.766 4.556 -0.001 0.000 0.297 201 H C 0.785 176.120 175.328 0.013 0.000 1.073 201 H CA -0.394 55.672 56.048 0.029 0.000 1.305 201 H CB 1.219 30.942 29.762 -0.064 0.000 1.404 201 H HN 0.567 nan 8.280 nan 0.000 0.459 202 M N 2.405 122.066 119.600 0.102 0.000 2.623 202 M HA -0.124 4.355 4.480 -0.001 0.000 0.258 202 M C 1.752 178.065 176.300 0.022 0.000 1.067 202 M CA 0.954 56.288 55.300 0.056 0.000 1.068 202 M CB -0.045 32.586 32.600 0.052 0.000 1.409 202 M HN 0.632 nan 8.290 nan 0.000 0.504 203 C N -1.785 117.512 119.300 -0.006 0.000 2.559 203 C HA 0.380 4.840 4.460 -0.001 0.000 0.300 203 C C 1.481 176.400 174.990 -0.117 0.000 1.288 203 C CA -0.496 58.437 59.018 -0.142 0.000 1.699 203 C CB -1.305 26.190 27.740 -0.410 0.000 1.819 203 C HN 0.684 nan 8.230 nan 0.000 0.600 204 M N -1.054 118.527 119.600 -0.032 0.000 2.109 204 M HA 0.169 4.649 4.480 -0.001 0.000 0.372 204 M C 1.082 177.383 176.300 0.002 0.000 0.840 204 M CA 0.425 55.714 55.300 -0.018 0.000 1.128 204 M CB 0.587 33.185 32.600 -0.003 0.000 2.136 204 M HN 0.214 nan 8.290 nan 0.000 0.723 205 V N 1.141 121.062 119.914 0.012 0.000 2.251 205 V HA -0.164 3.956 4.120 -0.001 0.000 0.237 205 V C 2.125 178.224 176.094 0.009 0.000 1.040 205 V CA 1.863 64.172 62.300 0.015 0.000 1.005 205 V CB -0.535 31.301 31.823 0.021 0.000 0.645 205 V HN 0.429 nan 8.190 nan 0.000 0.458 206 M N -0.667 118.938 119.600 0.008 0.000 2.064 206 M HA -0.033 4.447 4.480 -0.001 0.000 0.260 206 M C 1.517 177.819 176.300 0.003 0.000 1.073 206 M CA 1.531 56.837 55.300 0.009 0.000 1.124 206 M CB -0.376 32.232 32.600 0.014 0.000 1.326 206 M HN 0.185 nan 8.290 nan 0.000 0.410 207 R N -0.467 120.027 120.500 -0.010 0.000 2.697 207 R HA 0.250 4.590 4.340 -0.001 0.000 0.262 207 R C 1.310 177.600 176.300 -0.017 0.000 1.255 207 R CA 0.396 56.485 56.100 -0.017 0.000 1.136 207 R CB -0.376 29.894 30.300 -0.049 0.000 1.169 207 R HN 0.509 nan 8.270 nan 0.000 0.594 208 G N -1.126 107.664 108.800 -0.017 0.000 2.623 208 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.241 208 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.241 208 G C 0.650 175.549 174.900 -0.001 0.000 1.114 208 G CA 1.176 46.270 45.100 -0.010 0.000 0.682 208 G HN 0.726 nan 8.290 nan 0.000 0.524 209 V N -3.537 116.377 119.914 0.000 0.000 4.992 209 V HA 0.272 4.391 4.120 -0.001 0.000 0.076 209 V C -0.698 175.399 176.094 0.005 0.000 1.650 209 V CA 1.859 64.161 62.300 0.004 0.000 2.487 209 V CB -0.402 31.424 31.823 0.004 0.000 0.716 209 V HN 1.487 nan 8.190 nan 0.000 0.819 210 Q N 1.243 121.046 119.800 0.005 0.000 4.263 210 Q HA 0.279 4.619 4.340 -0.001 0.000 0.137 210 Q C -1.278 174.727 176.000 0.008 0.000 0.848 210 Q CA 0.058 55.866 55.803 0.008 0.000 0.805 210 Q CB 0.499 29.241 28.738 0.008 0.000 1.527 210 Q HN 0.836 nan 8.270 nan 0.000 0.464 211 K N 2.291 122.697 120.400 0.009 0.000 3.122 211 K HA 0.312 4.632 4.320 -0.001 0.000 0.193 211 K C 0.997 177.608 176.600 0.019 0.000 1.141 211 K CA -0.156 56.138 56.287 0.012 0.000 0.975 211 K CB 0.522 33.028 32.500 0.009 0.000 1.173 211 K HN 0.325 nan 8.250 nan 0.000 0.546 212 M N 0.264 119.875 119.600 0.018 0.000 2.562 212 M HA -0.049 4.431 4.480 -0.001 0.000 0.257 212 M C 0.930 177.243 176.300 0.022 0.000 1.099 212 M CA 1.379 56.692 55.300 0.022 0.000 1.099 212 M CB -0.041 32.571 32.600 0.019 0.000 1.427 212 M HN 0.405 nan 8.290 nan 0.000 0.489 213 N N -0.257 118.454 118.700 0.018 0.000 2.142 213 N HA -0.097 4.643 4.740 -0.001 0.000 0.186 213 N C 0.577 176.100 175.510 0.021 0.000 1.023 213 N CA 0.535 53.595 53.050 0.017 0.000 0.852 213 N CB 0.044 38.538 38.487 0.013 0.000 0.998 213 N HN 0.261 nan 8.380 nan 0.000 0.424 214 S N 0.758 116.473 115.700 0.024 0.000 2.558 214 S HA 0.038 4.508 4.470 -0.001 0.000 0.291 214 S C -0.328 174.299 174.600 0.044 0.000 1.306 214 S CA 0.321 58.539 58.200 0.030 0.000 1.056 214 S CB 0.425 63.642 63.200 0.029 0.000 0.836 214 S HN 0.072 nan 8.310 nan 0.000 0.504 215 K N 2.145 122.572 120.400 0.045 0.000 2.422 215 K HA 0.501 4.821 4.320 -0.001 0.000 0.251 215 K C -1.086 175.554 176.600 0.067 0.000 0.933 215 K CA -0.444 55.877 56.287 0.056 0.000 0.798 215 K CB 2.210 34.734 32.500 0.039 0.000 1.238 215 K HN 0.550 nan 8.250 nan 0.000 0.428 216 T N 1.578 116.193 114.554 0.100 0.000 2.779 216 T HA 0.490 4.840 4.350 -0.001 0.000 0.280 216 T C -0.957 173.788 174.700 0.076 0.000 0.987 216 T CA -0.656 61.498 62.100 0.090 0.000 0.966 216 T CB 0.979 69.935 68.868 0.145 0.000 0.933 216 T HN 0.157 nan 8.240 nan 0.000 0.442 217 V N 4.326 124.272 119.914 0.053 0.000 2.448 217 V HA 0.698 4.818 4.120 -0.001 0.000 0.295 217 V C 0.297 176.420 176.094 0.050 0.000 1.025 217 V CA -0.822 61.512 62.300 0.056 0.000 0.859 217 V CB 1.689 33.542 31.823 0.050 0.000 0.988 217 V HN 1.102 nan 8.190 nan 0.000 0.431 218 T N 0.898 115.487 114.554 0.059 0.000 2.907 218 T HA 0.882 5.232 4.350 -0.001 0.000 0.292 218 T C -0.403 174.339 174.700 0.070 0.000 1.043 218 T CA -0.666 61.464 62.100 0.051 0.000 1.003 218 T CB 2.033 70.924 68.868 0.038 0.000 1.084 218 T HN 0.879 nan 8.240 nan 0.000 0.483 219 S N 0.207 115.947 115.700 0.067 0.000 2.579 219 S HA 0.793 5.263 4.470 -0.001 0.000 0.272 219 S C -1.187 173.451 174.600 0.063 0.000 1.141 219 S CA -0.864 57.391 58.200 0.092 0.000 0.843 219 S CB 1.870 65.150 63.200 0.133 0.000 1.122 219 S HN 0.880 nan 8.310 nan 0.000 0.468 220 T N 3.123 117.711 114.554 0.056 0.000 2.937 220 T HA 0.542 4.892 4.350 -0.001 0.000 0.297 220 T C -1.079 173.624 174.700 0.006 0.000 0.991 220 T CA -0.586 61.524 62.100 0.016 0.000 0.990 220 T CB 1.139 69.992 68.868 -0.026 0.000 0.991 220 T HN 0.648 nan 8.240 nan 0.000 0.440 221 M N 4.772 124.390 119.600 0.029 0.000 2.134 221 M HA 0.503 4.982 4.480 -0.001 0.000 0.310 221 M C -1.136 175.184 176.300 0.033 0.000 0.966 221 M CA -0.456 54.876 55.300 0.053 0.000 0.922 221 M CB 1.300 33.990 32.600 0.150 0.000 1.537 221 M HN 0.420 nan 8.290 nan 0.000 0.424 222 L N 1.536 122.750 121.223 -0.015 0.000 2.342 222 L HA 0.951 5.291 4.340 -0.001 0.000 0.271 222 L C 0.981 177.879 176.870 0.047 0.000 1.008 222 L CA -0.561 54.276 54.840 -0.004 0.000 0.818 222 L CB 1.842 43.868 42.059 -0.056 0.000 1.296 222 L HN 0.939 nan 8.230 nan 0.000 0.427 223 G N 1.006 109.839 108.800 0.054 0.000 2.528 223 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.262 223 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.262 223 G C 0.808 175.777 174.900 0.115 0.000 1.200 223 G CA 0.400 45.547 45.100 0.078 0.000 0.951 223 G HN 0.978 nan 8.290 nan 0.000 0.566 224 V N -2.319 117.676 119.914 0.134 0.000 2.469 224 V HA -0.045 4.075 4.120 -0.001 0.000 0.251 224 V C 2.523 178.672 176.094 0.092 0.000 1.064 224 V CA 2.975 65.327 62.300 0.087 0.000 1.066 224 V CB -1.085 30.766 31.823 0.047 0.000 0.667 224 V HN 0.696 nan 8.190 nan 0.000 0.461 225 F N 0.680 120.616 119.950 -0.024 0.000 2.250 225 F HA -0.084 4.442 4.527 -0.000 0.000 0.301 225 F C 2.826 178.625 175.800 -0.000 0.000 1.077 225 F CA 2.256 60.240 58.000 -0.026 0.000 1.348 225 F CB -0.188 38.765 39.000 -0.077 0.000 1.040 225 F HN 0.097 nan 8.300 nan 0.000 0.509 226 R N 0.352 120.956 120.500 0.173 0.000 2.075 226 R HA -0.070 4.269 4.340 -0.001 0.000 0.220 226 R C 1.987 178.324 176.300 0.060 0.000 1.118 226 R CA 1.146 57.307 56.100 0.102 0.000 0.986 226 R CB -0.056 30.288 30.300 0.074 0.000 0.884 226 R HN 0.098 nan 8.270 nan 0.000 0.439 227 E N 0.675 120.904 120.200 0.048 0.000 2.158 227 E HA -0.091 4.258 4.350 -0.001 0.000 0.191 227 E C -0.134 176.472 176.600 0.009 0.000 0.982 227 E CA 0.634 57.049 56.400 0.025 0.000 0.823 227 E CB -0.168 29.545 29.700 0.022 0.000 0.766 227 E HN 0.256 nan 8.360 nan 0.000 0.468 228 D N 1.475 121.872 120.400 -0.005 0.000 2.412 228 D HA 0.072 4.711 4.640 -0.001 0.000 0.224 228 D C -1.583 174.694 176.300 -0.039 0.000 1.093 228 D CA -2.481 51.502 54.000 -0.028 0.000 0.850 228 D CB 1.482 42.252 40.800 -0.050 0.000 1.046 228 D HN -0.207 nan 8.370 nan 0.000 0.507 229 P HA -0.190 nan 4.420 nan 0.000 0.218 229 P C 0.988 178.267 177.300 -0.034 0.000 1.148 229 P CA 0.784 63.873 63.100 -0.017 0.000 0.822 229 P CB 0.479 32.173 31.700 -0.009 0.000 0.784 230 K N -0.256 120.116 120.400 -0.047 0.000 2.057 230 K HA -0.034 4.286 4.320 -0.001 0.000 0.206 230 K C 2.245 178.792 176.600 -0.089 0.000 1.050 230 K CA 1.402 57.655 56.287 -0.056 0.000 0.935 230 K CB -1.503 30.966 32.500 -0.052 0.000 0.715 230 K HN 0.165 nan 8.250 nan 0.000 0.439 231 T N 1.058 115.524 114.554 -0.146 0.000 2.708 231 T HA -0.119 4.231 4.350 -0.001 0.000 0.266 231 T C 1.980 176.511 174.700 -0.282 0.000 1.037 231 T CA 1.136 63.069 62.100 -0.277 0.000 1.146 231 T CB -0.060 68.542 68.868 -0.443 0.000 0.865 231 T HN 0.260 nan 8.240 nan 0.000 0.435 232 R N 0.866 121.257 120.500 -0.181 0.000 2.083 232 R HA -0.148 4.192 4.340 -0.001 0.000 0.237 232 R C 2.323 178.658 176.300 0.059 0.000 1.137 232 R CA 1.807 57.904 56.100 -0.005 0.000 0.951 232 R CB -0.143 30.182 30.300 0.042 0.000 0.851 232 R HN 0.490 nan 8.270 nan 0.000 0.434 233 E N -0.104 120.096 120.200 0.000 0.000 2.051 233 E HA -0.243 4.106 4.350 -0.001 0.000 0.192 233 E C 1.920 178.512 176.600 -0.013 0.000 0.991 233 E CA 1.623 58.019 56.400 -0.007 0.000 0.799 233 E CB -0.041 29.647 29.700 -0.020 0.000 0.748 233 E HN 0.423 nan 8.360 nan 0.000 0.449 234 E N 0.044 120.233 120.200 -0.019 0.000 2.085 234 E HA -0.234 4.116 4.350 -0.001 0.000 0.194 234 E C 1.878 178.501 176.600 0.039 0.000 0.994 234 E CA 1.052 57.445 56.400 -0.011 0.000 0.801 234 E CB -0.169 29.512 29.700 -0.032 0.000 0.743 234 E HN 0.224 nan 8.360 nan 0.000 0.453 235 F N 1.335 121.237 119.950 -0.080 0.000 2.102 235 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 235 F C 1.800 177.611 175.800 0.018 0.000 1.105 235 F CA 1.389 59.393 58.000 0.008 0.000 1.239 235 F CB -0.320 38.745 39.000 0.108 0.000 0.991 235 F HN 0.024 nan 8.300 nan 0.000 0.474 236 L N -0.768 120.329 121.223 -0.209 0.000 2.275 236 L HA -0.164 4.175 4.340 -0.001 0.000 0.215 236 L C 2.261 178.989 176.870 -0.237 0.000 1.119 236 L CA 1.376 56.025 54.840 -0.318 0.000 0.790 236 L CB -0.954 41.024 42.059 -0.136 0.000 0.919 236 L HN 0.168 nan 8.230 nan 0.000 0.443 237 T N -0.250 114.217 114.554 -0.145 0.000 2.809 237 T HA -0.045 4.305 4.350 -0.001 0.000 0.260 237 T C 1.735 176.363 174.700 -0.119 0.000 1.039 237 T CA 0.646 62.681 62.100 -0.108 0.000 1.141 237 T CB 0.047 68.877 68.868 -0.062 0.000 0.869 237 T HN 0.013 nan 8.240 nan 0.000 0.437 238 L N 1.664 122.824 121.223 -0.106 0.000 2.456 238 L HA 0.137 4.477 4.340 -0.001 0.000 0.224 238 L C 1.982 178.772 176.870 -0.132 0.000 1.148 238 L CA 1.244 56.037 54.840 -0.078 0.000 0.825 238 L CB -0.905 41.153 42.059 -0.001 0.000 0.937 238 L HN 0.489 nan 8.230 nan 0.000 0.450 239 I N -5.018 115.394 120.570 -0.265 0.000 4.139 239 I HA 0.074 4.244 4.170 -0.001 0.000 0.320 239 I C 2.453 178.366 176.117 -0.340 0.000 1.290 239 I CA -0.020 61.070 61.300 -0.350 0.000 1.253 239 I CB -0.137 37.504 38.000 -0.597 0.000 1.122 239 I HN -0.031 nan 8.210 nan 0.000 0.421 240 R N 1.924 122.260 120.500 -0.272 0.000 2.196 240 R HA -0.200 4.140 4.340 -0.001 0.000 0.234 240 R C 1.649 177.857 176.300 -0.154 0.000 1.113 240 R CA 2.302 58.283 56.100 -0.198 0.000 0.899 240 R CB -0.552 29.664 30.300 -0.140 0.000 0.863 240 R HN 0.519 nan 8.270 nan 0.000 0.430 241 S N 0.000 115.632 115.700 -0.113 0.000 2.498 241 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 241 S CA 0.000 58.153 58.200 -0.079 0.000 1.107 241 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517