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 2etc_1_B DATA FIRST_RESID 70 DATA SEQUENCE QEPDRFDRDR LFSVVSRGVP EELTGLLEYL RWNSKYLTDS AYTEGSTGKT DATA SEQUENCE CLMKAVLNLQ DGVNACIMPL LQIDKDSGNP KPLVNAQCTD EFYQGHSALH DATA SEQUENCE IAIEKRSLQC VKLLVENGAD VHLRAcGRFF QKXXGTcFYF GELPLSLAAC DATA SEQUENCE TKQWDVVTYL LENPHQPASL EATDSLGNTV LHALVMIADN SPENSALVIH DATA SEQUENCE MYDGLLQMGA RLCPTVQLEE ISNHQGLTPL KLAAKEGKIE IFRHILQREF 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 70 Q HA 0.000 nan 4.340 nan 0.000 0.214 70 Q C 0.000 175.882 176.000 -0.197 0.000 1.003 70 Q CA 0.000 55.723 55.803 -0.133 0.000 1.022 70 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 71 E N 1.545 121.530 120.200 -0.359 0.000 2.406 71 E HA 0.454 4.802 4.350 -0.003 0.000 0.200 71 E C -1.849 174.017 176.600 -1.223 0.000 1.034 71 E CA 0.064 56.127 56.400 -0.561 0.000 1.057 71 E CB 0.037 29.566 29.700 -0.284 0.000 1.751 71 E HN 0.522 nan 8.360 nan 0.000 0.525 72 P HA 0.271 nan 4.420 nan 0.000 0.289 72 P C -0.815 176.437 177.300 -0.080 0.000 1.300 72 P CA -0.470 62.483 63.100 -0.245 0.000 0.828 72 P CB 0.495 32.148 31.700 -0.079 0.000 1.235 73 D N -0.177 120.205 120.400 -0.030 0.000 2.419 73 D HA 0.049 4.687 4.640 -0.003 0.000 0.236 73 D C 0.658 176.891 176.300 -0.111 0.000 1.165 73 D CA 0.357 54.328 54.000 -0.049 0.000 0.882 73 D CB 0.176 40.942 40.800 -0.057 0.000 1.201 73 D HN 0.243 nan 8.370 nan 0.000 0.443 74 R N 1.209 121.572 120.500 -0.229 0.000 2.489 74 R HA 0.176 4.514 4.340 -0.003 0.000 0.287 74 R C -0.954 174.996 176.300 -0.583 0.000 1.053 74 R CA 0.021 55.783 56.100 -0.564 0.000 1.036 74 R CB 0.141 30.280 30.300 -0.268 0.000 0.966 74 R HN 0.378 nan 8.270 nan 0.000 0.432 75 F N 5.821 125.137 119.950 -1.056 0.000 2.676 75 F HA 0.201 4.722 4.527 -0.011 0.000 0.371 75 F C -0.631 175.076 175.800 -0.155 0.000 1.141 75 F CA -0.937 56.819 58.000 -0.408 0.000 1.133 75 F CB 0.618 39.502 39.000 -0.192 0.000 1.376 75 F HN 0.683 nan 8.300 nan 0.000 0.491 76 D N 3.010 123.439 120.400 0.049 0.000 2.432 76 D HA 0.200 4.838 4.640 -0.003 0.000 0.258 76 D C 1.256 177.643 176.300 0.145 0.000 1.146 76 D CA -0.670 53.349 54.000 0.030 0.000 1.015 76 D CB 0.814 41.564 40.800 -0.083 0.000 1.107 76 D HN 0.475 nan 8.370 nan 0.000 0.529 77 R N -0.212 120.260 120.500 -0.046 0.000 2.080 77 R HA -0.186 4.152 4.340 -0.003 0.000 0.236 77 R C 1.097 177.456 176.300 0.098 0.000 1.137 77 R CA 1.892 58.026 56.100 0.057 0.000 0.943 77 R CB -0.306 29.873 30.300 -0.201 0.000 0.846 77 R HN 0.452 nan 8.270 nan 0.000 0.431 78 D N -0.151 120.234 120.400 -0.026 0.000 2.133 78 D HA -0.248 4.390 4.640 -0.003 0.000 0.192 78 D C 1.926 178.278 176.300 0.088 0.000 1.001 78 D CA 1.497 55.491 54.000 -0.008 0.000 0.844 78 D CB -0.290 40.482 40.800 -0.046 0.000 0.944 78 D HN 0.348 nan 8.370 nan 0.000 0.447 79 R N 0.171 120.713 120.500 0.070 0.000 2.062 79 R HA -0.088 4.250 4.340 -0.003 0.000 0.229 79 R C 2.412 178.842 176.300 0.217 0.000 1.128 79 R CA 0.647 56.768 56.100 0.035 0.000 0.960 79 R CB -0.386 29.790 30.300 -0.206 0.000 0.855 79 R HN 0.155 nan 8.270 nan 0.000 0.432 80 L N 0.337 121.824 121.223 0.439 0.000 2.083 80 L HA -0.095 4.243 4.340 -0.003 0.000 0.209 80 L C 1.725 178.811 176.870 0.361 0.000 1.083 80 L CA 1.739 56.894 54.840 0.525 0.000 0.752 80 L CB -0.511 41.896 42.059 0.581 0.000 0.899 80 L HN 0.104 nan 8.230 nan 0.000 0.433 81 F N -0.699 119.340 119.950 0.148 0.000 2.259 81 F HA -0.095 4.439 4.527 0.011 0.000 0.298 81 F C 2.927 178.769 175.800 0.071 0.000 1.088 81 F CA 1.406 59.465 58.000 0.097 0.000 1.358 81 F CB -1.014 38.035 39.000 0.082 0.000 1.040 81 F HN 0.219 nan 8.300 nan 0.000 0.505 82 S N -0.364 115.481 115.700 0.242 0.000 2.383 82 S HA -0.115 4.353 4.470 -0.003 0.000 0.227 82 S C 2.233 176.890 174.600 0.096 0.000 1.026 82 S CA 1.269 59.548 58.200 0.132 0.000 0.981 82 S CB -0.486 62.766 63.200 0.087 0.000 0.818 82 S HN 0.081 nan 8.310 nan 0.000 0.472 83 V N 2.321 122.305 119.914 0.118 0.000 2.270 83 V HA -0.131 3.987 4.120 -0.003 0.000 0.245 83 V C 2.621 178.749 176.094 0.055 0.000 1.043 83 V CA 1.826 64.184 62.300 0.098 0.000 1.014 83 V CB -0.865 31.057 31.823 0.165 0.000 0.645 83 V HN 0.667 nan 8.190 nan 0.000 0.447 84 V N -2.016 117.917 119.914 0.031 0.000 2.759 84 V HA -0.143 3.975 4.120 -0.003 0.000 0.256 84 V C 2.151 178.233 176.094 -0.021 0.000 1.080 84 V CA 1.971 64.256 62.300 -0.025 0.000 1.101 84 V CB -0.674 31.086 31.823 -0.105 0.000 0.698 84 V HN 0.467 nan 8.190 nan 0.000 0.477 85 S N 2.099 117.803 115.700 0.007 0.000 2.380 85 S HA -0.086 4.382 4.470 -0.003 0.000 0.213 85 S C 1.278 175.886 174.600 0.014 0.000 1.037 85 S CA 1.554 59.765 58.200 0.017 0.000 1.034 85 S CB -0.444 62.783 63.200 0.046 0.000 1.022 85 S HN 0.877 nan 8.310 nan 0.000 0.418 86 R N 2.367 122.880 120.500 0.021 0.000 3.247 86 R HA 0.354 4.692 4.340 -0.003 0.000 0.212 86 R C 0.268 176.577 176.300 0.014 0.000 1.604 86 R CA -0.030 56.080 56.100 0.015 0.000 1.279 86 R CB -0.824 29.486 30.300 0.017 0.000 1.277 86 R HN 0.226 nan 8.270 nan 0.000 0.669 87 G N 2.452 111.255 108.800 0.006 0.000 2.734 87 G HA2 0.235 4.193 3.960 -0.003 0.000 0.287 87 G HA3 0.235 4.193 3.960 -0.003 0.000 0.287 87 G C 0.150 175.053 174.900 0.005 0.000 0.728 87 G CA -0.500 44.601 45.100 0.002 0.000 1.999 87 G HN 0.501 nan 8.290 nan 0.000 0.535 88 V N 1.361 121.283 119.914 0.014 0.000 2.334 88 V HA 0.433 4.551 4.120 -0.003 0.000 0.281 88 V C -1.341 174.766 176.094 0.022 0.000 1.016 88 V CA -2.307 60.002 62.300 0.015 0.000 0.832 88 V CB 2.006 33.839 31.823 0.017 0.000 0.999 88 V HN 0.263 nan 8.190 nan 0.000 0.439 89 P HA -0.004 nan 4.420 nan 0.000 0.230 89 P C 0.900 178.213 177.300 0.022 0.000 1.158 89 P CA 0.773 63.880 63.100 0.011 0.000 0.769 89 P CB 0.588 32.286 31.700 -0.003 0.000 0.807 90 E N 0.316 120.532 120.200 0.027 0.000 2.358 90 E HA -0.080 4.268 4.350 -0.003 0.000 0.195 90 E C 1.502 178.136 176.600 0.058 0.000 1.010 90 E CA 0.640 57.060 56.400 0.033 0.000 0.856 90 E CB -0.417 29.297 29.700 0.025 0.000 0.795 90 E HN 0.438 nan 8.360 nan 0.000 0.504 91 E N -0.155 120.090 120.200 0.074 0.000 2.476 91 E HA 0.041 4.389 4.350 -0.003 0.000 0.191 91 E C 1.029 177.767 176.600 0.230 0.000 1.064 91 E CA -0.006 56.465 56.400 0.119 0.000 0.866 91 E CB 0.222 29.977 29.700 0.090 0.000 0.952 91 E HN 0.291 nan 8.360 nan 0.000 0.492 92 L N 1.050 122.365 121.223 0.153 0.000 2.509 92 L HA 0.020 4.358 4.340 -0.003 0.000 0.222 92 L C 1.227 178.116 176.870 0.032 0.000 1.123 92 L CA 0.095 54.988 54.840 0.088 0.000 0.856 92 L CB -0.222 41.825 42.059 -0.020 0.000 0.985 92 L HN 0.094 nan 8.230 nan 0.000 0.456 93 T N -1.950 112.667 114.554 0.105 0.000 2.946 93 T HA 0.307 4.655 4.350 -0.003 0.000 0.311 93 T C 1.312 176.107 174.700 0.160 0.000 1.063 93 T CA 0.317 62.469 62.100 0.087 0.000 1.139 93 T CB 1.343 70.257 68.868 0.078 0.000 0.994 93 T HN 0.458 nan 8.240 nan 0.000 0.547 94 G N 1.826 110.684 108.800 0.097 0.000 2.317 94 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.227 94 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.227 94 G C 0.644 175.603 174.900 0.099 0.000 1.042 94 G CA 0.440 45.630 45.100 0.152 0.000 0.623 94 G HN 1.050 nan 8.290 nan 0.000 0.509 95 L N 0.901 121.999 121.223 -0.208 0.000 1.990 95 L HA 0.135 4.474 4.340 -0.003 0.000 0.213 95 L C 2.603 179.394 176.870 -0.131 0.000 1.072 95 L CA 3.140 57.669 54.840 -0.518 0.000 0.755 95 L CB -0.642 40.784 42.059 -1.055 0.000 0.889 95 L HN 0.538 nan 8.230 nan 0.000 0.432 96 L N -0.254 120.906 121.223 -0.106 0.000 2.043 96 L HA -0.249 4.089 4.340 -0.003 0.000 0.212 96 L C 2.343 179.246 176.870 0.053 0.000 1.075 96 L CA 1.965 56.788 54.840 -0.029 0.000 0.752 96 L CB -0.768 41.276 42.059 -0.025 0.000 0.891 96 L HN 0.369 nan 8.230 nan 0.000 0.432 97 E N -1.508 118.748 120.200 0.092 0.000 2.077 97 E HA -0.271 4.077 4.350 -0.003 0.000 0.193 97 E C 2.029 178.764 176.600 0.227 0.000 0.989 97 E CA 1.883 58.378 56.400 0.157 0.000 0.800 97 E CB -0.556 29.232 29.700 0.145 0.000 0.746 97 E HN 0.697 nan 8.360 nan 0.000 0.452 98 Y N 0.521 120.879 120.300 0.096 0.000 2.200 98 Y HA -0.136 4.412 4.550 -0.003 0.000 0.290 98 Y C 1.762 177.756 175.900 0.157 0.000 1.137 98 Y CA 1.179 59.358 58.100 0.132 0.000 1.163 98 Y CB 0.040 38.597 38.460 0.161 0.000 0.988 98 Y HN -0.029 nan 8.280 nan 0.000 0.518 99 L N -0.025 121.261 121.223 0.105 0.000 1.994 99 L HA -0.242 4.096 4.340 -0.003 0.000 0.208 99 L C 2.578 179.437 176.870 -0.018 0.000 1.071 99 L CA 1.556 56.392 54.840 -0.006 0.000 0.745 99 L CB -0.539 41.502 42.059 -0.030 0.000 0.892 99 L HN 0.156 nan 8.230 nan 0.000 0.431 100 R N -0.937 119.588 120.500 0.043 0.000 2.115 100 R HA -0.189 4.149 4.340 -0.003 0.000 0.230 100 R C 2.114 178.438 176.300 0.039 0.000 1.111 100 R CA 1.261 57.384 56.100 0.039 0.000 0.976 100 R CB -0.599 29.737 30.300 0.059 0.000 0.870 100 R HN 0.547 nan 8.270 nan 0.000 0.445 101 W N 2.607 123.854 121.300 -0.088 0.000 2.355 101 W HA -0.144 4.514 4.660 -0.004 0.000 0.309 101 W C 0.319 176.754 176.519 -0.140 0.000 1.206 101 W CA 1.525 58.814 57.345 -0.094 0.000 1.284 101 W CB -0.148 29.265 29.460 -0.078 0.000 1.145 101 W HN 0.110 nan 8.180 nan 0.000 0.502 102 N N -0.357 118.371 118.700 0.046 0.000 2.235 102 N HA 0.000 4.738 4.740 -0.003 0.000 0.209 102 N C 0.153 175.592 175.510 -0.118 0.000 1.122 102 N CA 0.479 53.495 53.050 -0.057 0.000 0.845 102 N CB 0.209 38.582 38.487 -0.190 0.000 1.004 102 N HN -0.234 nan 8.380 nan 0.000 0.499 103 S N 0.743 116.362 115.700 -0.135 0.000 3.631 103 S HA -0.171 4.297 4.470 -0.003 0.000 0.366 103 S C -0.294 174.104 174.600 -0.338 0.000 0.993 103 S CA 0.881 58.953 58.200 -0.214 0.000 1.167 103 S CB -1.076 62.008 63.200 -0.193 0.000 0.909 103 S HN 0.343 nan 8.310 nan 0.000 0.478 104 K N 0.589 120.839 120.400 -0.250 0.000 2.123 104 K HA 0.559 4.877 4.320 -0.003 0.000 0.259 104 K C -0.141 176.333 176.600 -0.210 0.000 0.960 104 K CA -0.370 55.798 56.287 -0.197 0.000 0.872 104 K CB 1.145 33.689 32.500 0.072 0.000 1.079 104 K HN 0.358 nan 8.250 nan 0.000 0.440 105 Y N 0.650 120.962 120.300 0.020 0.000 2.567 105 Y HA 0.233 4.780 4.550 -0.005 0.000 0.333 105 Y C 1.655 177.519 175.900 -0.060 0.000 1.106 105 Y CA -1.026 57.055 58.100 -0.033 0.000 1.157 105 Y CB 1.357 39.815 38.460 -0.003 0.000 1.277 105 Y HN 0.308 nan 8.280 nan 0.000 0.490 106 L N 0.365 121.623 121.223 0.057 0.000 2.376 106 L HA -0.096 4.242 4.340 -0.003 0.000 0.219 106 L C 1.894 178.845 176.870 0.135 0.000 1.133 106 L CA 1.266 56.091 54.840 -0.026 0.000 0.816 106 L CB -0.423 41.588 42.059 -0.079 0.000 0.933 106 L HN 0.796 nan 8.230 nan 0.000 0.449 107 T N -4.803 109.842 114.554 0.152 0.000 3.148 107 T HA 0.039 4.387 4.350 -0.003 0.000 0.253 107 T C 0.470 175.279 174.700 0.182 0.000 1.134 107 T CA -0.353 61.836 62.100 0.147 0.000 1.051 107 T CB -0.390 68.536 68.868 0.097 0.000 0.959 107 T HN 0.043 nan 8.240 nan 0.000 0.525 108 D N 2.369 122.910 120.400 0.235 0.000 2.362 108 D HA 0.212 4.850 4.640 -0.003 0.000 0.242 108 D C 1.468 177.883 176.300 0.191 0.000 1.132 108 D CA 0.024 54.149 54.000 0.209 0.000 0.907 108 D CB 1.402 42.337 40.800 0.226 0.000 1.195 108 D HN 0.302 nan 8.370 nan 0.000 0.429 109 S N 0.490 116.263 115.700 0.121 0.000 2.442 109 S HA -0.189 4.279 4.470 -0.003 0.000 0.236 109 S C 1.855 176.487 174.600 0.052 0.000 1.007 109 S CA 0.816 59.065 58.200 0.081 0.000 0.965 109 S CB -0.310 62.918 63.200 0.047 0.000 0.773 109 S HN 0.517 nan 8.310 nan 0.000 0.504 110 A N 0.699 123.548 122.820 0.048 0.000 1.940 110 A HA -0.015 4.303 4.320 -0.003 0.000 0.219 110 A C 1.612 179.076 177.584 -0.200 0.000 1.176 110 A CA 1.288 53.274 52.037 -0.085 0.000 0.631 110 A CB -0.836 18.107 19.000 -0.096 0.000 0.814 110 A HN 0.684 nan 8.150 nan 0.000 0.446 111 Y N 0.121 120.486 120.300 0.109 0.000 2.607 111 Y HA 0.238 4.783 4.550 -0.008 0.000 0.266 111 Y C 0.822 176.857 175.900 0.225 0.000 1.178 111 Y CA 0.338 58.542 58.100 0.174 0.000 1.226 111 Y CB 0.330 38.912 38.460 0.203 0.000 1.144 111 Y HN 0.321 nan 8.280 nan 0.000 0.528 112 T N -2.586 112.095 114.554 0.213 0.000 2.900 112 T HA 0.301 4.649 4.350 -0.003 0.000 0.295 112 T C -0.554 174.163 174.700 0.028 0.000 1.044 112 T CA -1.145 61.070 62.100 0.193 0.000 0.995 112 T CB 1.790 70.767 68.868 0.181 0.000 1.072 112 T HN 0.260 nan 8.240 nan 0.000 0.473 113 E N 1.875 122.075 120.200 -0.001 0.000 1.858 113 E HA 0.460 4.808 4.350 -0.003 0.000 0.267 113 E C 0.737 177.342 176.600 0.008 0.000 1.215 113 E CA -0.570 55.805 56.400 -0.042 0.000 0.952 113 E CB -0.772 28.904 29.700 -0.039 0.000 1.058 113 E HN 1.375 nan 8.360 nan 0.000 0.407 114 G N 2.781 111.580 108.800 -0.002 0.000 2.705 114 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.686 114 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.686 114 G C -0.133 174.781 174.900 0.024 0.000 1.285 114 G CA -0.415 44.689 45.100 0.006 0.000 0.800 114 G HN 0.777 nan 8.290 nan 0.000 0.611 115 S N -0.017 115.697 115.700 0.023 0.000 2.528 115 S HA 0.623 5.091 4.470 -0.003 0.000 0.277 115 S C 1.324 175.942 174.600 0.030 0.000 1.297 115 S CA 1.086 59.307 58.200 0.036 0.000 1.052 115 S CB 1.385 64.606 63.200 0.034 0.000 0.917 115 S HN 2.767 nan 8.310 nan 0.000 0.492 116 T N -0.912 113.666 114.554 0.040 0.000 4.458 116 T HA -0.109 4.239 4.350 -0.003 0.000 0.317 116 T C 0.510 175.226 174.700 0.025 0.000 0.916 116 T CA 0.749 62.869 62.100 0.033 0.000 2.068 116 T CB -2.304 66.578 68.868 0.024 0.000 1.908 116 T HN 1.650 nan 8.240 nan 0.000 0.934 117 G N -0.191 108.631 108.800 0.036 0.000 2.887 117 G HA2 0.622 4.580 3.960 -0.003 0.000 0.277 117 G HA3 0.622 4.580 3.960 -0.003 0.000 0.277 117 G C -0.631 174.307 174.900 0.064 0.000 1.346 117 G CA -1.031 44.089 45.100 0.033 0.000 1.058 117 G HN 0.579 nan 8.290 nan 0.000 0.535 118 K N 0.712 121.163 120.400 0.084 0.000 2.430 118 K HA 0.134 4.452 4.320 -0.003 0.000 0.280 118 K C 0.928 177.667 176.600 0.231 0.000 1.063 118 K CA 0.147 56.500 56.287 0.110 0.000 1.071 118 K CB -0.090 32.511 32.500 0.170 0.000 0.899 118 K HN 0.622 nan 8.250 nan 0.000 0.473 119 T N 0.279 114.914 114.554 0.136 0.000 2.788 119 T HA 0.052 4.400 4.350 -0.003 0.000 0.280 119 T C 1.760 176.454 174.700 -0.009 0.000 0.984 119 T CA -0.407 61.785 62.100 0.154 0.000 0.972 119 T CB 0.947 69.857 68.868 0.071 0.000 1.039 119 T HN 0.822 nan 8.240 nan 0.000 0.530 120 C N 0.872 120.102 119.300 -0.116 0.000 2.448 120 C HA 0.091 4.549 4.460 -0.003 0.000 0.280 120 C C 2.416 177.210 174.990 -0.326 0.000 1.398 120 C CA 0.307 59.009 59.018 -0.526 0.000 1.774 120 C CB -2.019 25.549 27.740 -0.287 0.000 1.888 120 C HN 0.825 nan 8.230 nan 0.000 0.519 121 L N 1.190 122.315 121.223 -0.163 0.000 2.072 121 L HA 0.107 4.445 4.340 -0.003 0.000 0.205 121 L C 2.605 179.408 176.870 -0.111 0.000 1.079 121 L CA 1.941 56.710 54.840 -0.118 0.000 0.752 121 L CB -0.730 41.287 42.059 -0.070 0.000 0.906 121 L HN 0.275 nan 8.230 nan 0.000 0.436 122 M N -0.695 118.844 119.600 -0.102 0.000 2.108 122 M HA -0.234 4.244 4.480 -0.003 0.000 0.261 122 M C 2.268 178.507 176.300 -0.102 0.000 1.066 122 M CA 1.823 57.069 55.300 -0.089 0.000 1.107 122 M CB -0.353 32.187 32.600 -0.099 0.000 1.356 122 M HN 0.084 nan 8.290 nan 0.000 0.406 123 K N 0.718 121.021 120.400 -0.162 0.000 2.063 123 K HA -0.104 4.214 4.320 -0.003 0.000 0.208 123 K C 1.889 178.416 176.600 -0.121 0.000 1.048 123 K CA 1.728 57.919 56.287 -0.159 0.000 0.928 123 K CB -0.410 31.869 32.500 -0.369 0.000 0.713 123 K HN 0.308 nan 8.250 nan 0.000 0.442 124 A N -0.140 122.594 122.820 -0.143 0.000 1.908 124 A HA -0.129 4.189 4.320 -0.003 0.000 0.218 124 A C 2.237 179.786 177.584 -0.058 0.000 1.181 124 A CA 1.916 53.897 52.037 -0.094 0.000 0.627 124 A CB -0.694 18.248 19.000 -0.096 0.000 0.818 124 A HN 0.130 nan 8.150 nan 0.000 0.445 125 V N -0.238 119.645 119.914 -0.053 0.000 2.667 125 V HA -0.148 3.970 4.120 -0.003 0.000 0.252 125 V C 2.321 178.408 176.094 -0.011 0.000 1.065 125 V CA 1.478 63.761 62.300 -0.029 0.000 1.083 125 V CB -0.608 31.202 31.823 -0.021 0.000 0.692 125 V HN 0.534 nan 8.190 nan 0.000 0.468 126 L N -0.160 121.056 121.223 -0.011 0.000 2.313 126 L HA 0.079 4.417 4.340 -0.003 0.000 0.214 126 L C 0.493 177.368 176.870 0.008 0.000 1.119 126 L CA 0.650 55.498 54.840 0.013 0.000 0.809 126 L CB -0.133 41.942 42.059 0.026 0.000 0.933 126 L HN 0.372 nan 8.230 nan 0.000 0.449 127 N N 0.943 119.639 118.700 -0.007 0.000 2.816 127 N HA 0.373 5.111 4.740 -0.003 0.000 0.236 127 N C -0.780 174.724 175.510 -0.011 0.000 1.076 127 N CA 0.010 53.056 53.050 -0.006 0.000 0.902 127 N CB 1.129 39.612 38.487 -0.007 0.000 1.149 127 N HN 0.085 nan 8.380 nan 0.000 0.506 128 L N 0.628 121.847 121.223 -0.008 0.000 2.375 128 L HA 0.490 4.828 4.340 -0.003 0.000 0.268 128 L C 0.326 177.190 176.870 -0.010 0.000 1.058 128 L CA -0.588 54.245 54.840 -0.011 0.000 0.803 128 L CB 1.401 43.454 42.059 -0.011 0.000 1.212 128 L HN 0.230 nan 8.230 nan 0.000 0.451 129 Q N 1.605 121.397 119.800 -0.013 0.000 2.309 129 Q HA 0.138 4.477 4.340 -0.003 0.000 0.254 129 Q C -1.244 174.748 176.000 -0.013 0.000 0.938 129 Q CA -0.366 55.431 55.803 -0.011 0.000 0.789 129 Q CB 1.165 29.897 28.738 -0.010 0.000 1.313 129 Q HN 0.617 nan 8.270 nan 0.000 0.438 130 D N 3.077 123.470 120.400 -0.012 0.000 2.772 130 D HA -0.218 4.420 4.640 -0.003 0.000 0.233 130 D C 0.565 176.853 176.300 -0.019 0.000 1.143 130 D CA 1.735 55.727 54.000 -0.014 0.000 0.700 130 D CB -0.717 40.075 40.800 -0.014 0.000 1.076 130 D HN 1.123 nan 8.370 nan 0.000 0.430 131 G N -1.880 106.908 108.800 -0.019 0.000 2.179 131 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.260 131 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.260 131 G C 0.446 175.328 174.900 -0.030 0.000 0.977 131 G CA 1.074 46.160 45.100 -0.024 0.000 0.641 131 G HN 1.109 nan 8.290 nan 0.000 0.533 132 V N -3.454 116.444 119.914 -0.027 0.000 3.167 132 V HA 0.892 5.010 4.120 -0.003 0.000 0.310 132 V C -0.483 175.595 176.094 -0.027 0.000 1.207 132 V CA -1.233 61.048 62.300 -0.031 0.000 1.059 132 V CB 2.171 33.974 31.823 -0.035 0.000 1.079 132 V HN 0.381 nan 8.190 nan 0.000 0.446 133 N N 0.089 118.770 118.700 -0.031 0.000 2.430 133 N HA 0.536 5.274 4.740 -0.003 0.000 0.290 133 N C 0.523 176.015 175.510 -0.030 0.000 1.063 133 N CA 0.152 53.185 53.050 -0.029 0.000 0.883 133 N CB 2.358 40.824 38.487 -0.034 0.000 1.465 133 N HN 1.084 nan 8.380 nan 0.000 0.493 134 A N 2.372 125.178 122.820 -0.024 0.000 2.125 134 A HA -0.077 4.241 4.320 -0.003 0.000 0.219 134 A C 1.750 179.319 177.584 -0.025 0.000 1.156 134 A CA 1.057 53.081 52.037 -0.022 0.000 0.671 134 A CB -0.420 18.572 19.000 -0.014 0.000 0.794 134 A HN 0.780 nan 8.150 nan 0.000 0.459 135 C N -1.091 118.192 119.300 -0.029 0.000 2.563 135 C HA 0.214 4.672 4.460 -0.003 0.000 0.268 135 C C 2.343 177.305 174.990 -0.046 0.000 1.365 135 C CA -0.073 58.925 59.018 -0.034 0.000 1.754 135 C CB -1.291 26.429 27.740 -0.034 0.000 1.932 135 C HN 0.642 nan 8.230 nan 0.000 0.536 136 I N 0.753 121.294 120.570 -0.048 0.000 2.076 136 I HA -0.295 3.873 4.170 -0.003 0.000 0.237 136 I C 2.706 178.791 176.117 -0.052 0.000 1.059 136 I CA 1.771 63.039 61.300 -0.053 0.000 1.317 136 I CB -0.479 37.490 38.000 -0.051 0.000 1.037 136 I HN 0.219 nan 8.210 nan 0.000 0.398 137 M N 1.166 120.738 119.600 -0.047 0.000 2.073 137 M HA -0.134 4.344 4.480 -0.003 0.000 0.258 137 M C -0.720 175.553 176.300 -0.046 0.000 1.070 137 M CA 2.362 57.635 55.300 -0.046 0.000 1.103 137 M CB -1.518 31.057 32.600 -0.041 0.000 1.321 137 M HN -0.075 nan 8.290 nan 0.000 0.405 138 P HA -0.147 nan 4.420 nan 0.000 0.217 138 P C 1.708 178.974 177.300 -0.057 0.000 1.148 138 P CA 1.341 64.415 63.100 -0.044 0.000 0.828 138 P CB -0.222 31.456 31.700 -0.037 0.000 0.783 139 L N -1.618 119.567 121.223 -0.063 0.000 2.027 139 L HA -0.137 4.202 4.340 -0.003 0.000 0.206 139 L C 2.379 179.207 176.870 -0.070 0.000 1.074 139 L CA 1.289 56.084 54.840 -0.076 0.000 0.745 139 L CB -0.953 41.058 42.059 -0.079 0.000 0.898 139 L HN -0.064 nan 8.230 nan 0.000 0.433 140 L N -0.738 120.448 121.223 -0.062 0.000 2.191 140 L HA -0.232 4.106 4.340 -0.003 0.000 0.212 140 L C 2.576 179.412 176.870 -0.056 0.000 1.103 140 L CA 0.822 55.626 54.840 -0.059 0.000 0.769 140 L CB -0.442 41.583 42.059 -0.057 0.000 0.908 140 L HN 0.304 nan 8.230 nan 0.000 0.438 141 Q N 0.672 120.441 119.800 -0.053 0.000 2.016 141 Q HA -0.135 4.203 4.340 -0.003 0.000 0.200 141 Q C 2.169 178.140 176.000 -0.049 0.000 0.978 141 Q CA 1.661 57.436 55.803 -0.046 0.000 0.833 141 Q CB -0.136 28.578 28.738 -0.040 0.000 0.895 141 Q HN 0.428 nan 8.270 nan 0.000 0.427 142 I N 0.469 121.003 120.570 -0.059 0.000 2.163 142 I HA -0.285 3.883 4.170 -0.003 0.000 0.243 142 I C 1.958 178.038 176.117 -0.062 0.000 1.085 142 I CA 1.642 62.902 61.300 -0.067 0.000 1.347 142 I CB -0.341 37.600 38.000 -0.099 0.000 1.044 142 I HN 0.335 nan 8.210 nan 0.000 0.408 143 D N 0.900 121.259 120.400 -0.069 0.000 2.104 143 D HA -0.241 4.397 4.640 -0.003 0.000 0.194 143 D C 2.209 178.467 176.300 -0.071 0.000 0.994 143 D CA 1.480 55.439 54.000 -0.068 0.000 0.830 143 D CB 0.053 40.809 40.800 -0.073 0.000 0.959 143 D HN -0.080 nan 8.370 nan 0.000 0.452 144 K N 0.401 120.762 120.400 -0.064 0.000 2.009 144 K HA -0.127 4.191 4.320 -0.003 0.000 0.210 144 K C 1.634 178.207 176.600 -0.045 0.000 1.049 144 K CA 1.411 57.661 56.287 -0.060 0.000 0.929 144 K CB -0.593 31.877 32.500 -0.050 0.000 0.714 144 K HN 0.279 nan 8.250 nan 0.000 0.440 145 D N -0.021 120.360 120.400 -0.032 0.000 2.219 145 D HA -0.096 4.542 4.640 -0.003 0.000 0.205 145 D C 1.708 178.010 176.300 0.004 0.000 0.970 145 D CA 1.180 55.171 54.000 -0.015 0.000 0.851 145 D CB -0.091 40.701 40.800 -0.013 0.000 0.943 145 D HN 0.280 nan 8.370 nan 0.000 0.488 146 S N -0.513 115.193 115.700 0.010 0.000 2.515 146 S HA 0.121 4.589 4.470 -0.003 0.000 0.231 146 S C 1.698 176.369 174.600 0.119 0.000 0.987 146 S CA 0.822 59.063 58.200 0.069 0.000 0.936 146 S CB -0.070 63.187 63.200 0.094 0.000 0.766 146 S HN 0.297 nan 8.310 nan 0.000 0.528 147 G N 1.419 110.229 108.800 0.016 0.000 2.149 147 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.235 147 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.235 147 G C -0.216 174.554 174.900 -0.217 0.000 1.018 147 G CA -0.035 45.054 45.100 -0.019 0.000 0.728 147 G HN 0.656 nan 8.290 nan 0.000 0.508 148 N N 1.083 119.514 118.700 -0.448 0.000 2.431 148 N HA 0.312 5.051 4.740 -0.003 0.000 0.265 148 N C 0.033 175.249 175.510 -0.489 0.000 1.184 148 N CA -1.448 51.050 53.050 -0.919 0.000 0.943 148 N CB 1.166 39.271 38.487 -0.636 0.000 1.080 148 N HN 0.185 nan 8.380 nan 0.000 0.477 149 P HA -0.046 nan 4.420 nan 0.000 0.225 149 P C -0.725 176.486 177.300 -0.149 0.000 1.156 149 P CA 1.009 63.989 63.100 -0.200 0.000 0.787 149 P CB 0.337 31.965 31.700 -0.119 0.000 0.802 150 K N 1.056 121.351 120.400 -0.174 0.000 2.478 150 K HA 0.384 4.702 4.320 -0.003 0.000 0.236 150 K C -2.652 173.887 176.600 -0.102 0.000 1.021 150 K CA -2.194 54.035 56.287 -0.097 0.000 1.010 150 K CB 0.928 33.399 32.500 -0.050 0.000 1.331 150 K HN -0.009 nan 8.250 nan 0.000 0.470 151 P HA -0.118 nan 4.420 nan 0.000 0.264 151 P C 0.642 177.911 177.300 -0.052 0.000 1.183 151 P CA -0.170 62.882 63.100 -0.079 0.000 0.763 151 P CB 0.539 32.203 31.700 -0.059 0.000 0.807 152 L N 5.705 126.896 121.223 -0.052 0.000 2.127 152 L HA -0.160 4.178 4.340 -0.003 0.000 0.211 152 L C 2.072 178.930 176.870 -0.020 0.000 1.089 152 L CA 1.711 56.534 54.840 -0.029 0.000 0.757 152 L CB -0.894 41.143 42.059 -0.036 0.000 0.899 152 L HN 0.223 nan 8.230 nan 0.000 0.434 153 V N 0.171 120.068 119.914 -0.028 0.000 2.568 153 V HA -0.239 3.879 4.120 -0.003 0.000 0.253 153 V C 1.721 177.812 176.094 -0.005 0.000 1.072 153 V CA 2.174 64.461 62.300 -0.022 0.000 1.084 153 V CB -0.622 31.181 31.823 -0.032 0.000 0.676 153 V HN 0.665 nan 8.190 nan 0.000 0.469 154 N N 0.311 119.010 118.700 -0.002 0.000 2.236 154 N HA 0.270 5.008 4.740 -0.003 0.000 0.196 154 N C 0.470 175.998 175.510 0.029 0.000 1.114 154 N CA 0.670 53.729 53.050 0.015 0.000 0.859 154 N CB 0.263 38.755 38.487 0.009 0.000 0.982 154 N HN 0.516 nan 8.380 nan 0.000 0.493 155 A N 0.813 123.647 122.820 0.025 0.000 2.498 155 A HA 0.155 4.473 4.320 -0.003 0.000 0.239 155 A C 0.325 177.939 177.584 0.050 0.000 1.068 155 A CA 0.326 52.384 52.037 0.036 0.000 0.766 155 A CB 0.347 19.368 19.000 0.035 0.000 1.003 155 A HN 0.223 nan 8.150 nan 0.000 0.497 156 Q N -0.070 119.763 119.800 0.054 0.000 2.387 156 Q HA 0.520 4.858 4.340 -0.003 0.000 0.273 156 Q C -1.198 174.836 176.000 0.056 0.000 1.089 156 Q CA -0.627 55.215 55.803 0.065 0.000 0.824 156 Q CB 2.461 31.235 28.738 0.061 0.000 1.367 156 Q HN 0.806 nan 8.270 nan 0.000 0.443 157 C N 1.535 120.877 119.300 0.070 0.000 2.319 157 C HA 0.711 5.169 4.460 -0.003 0.000 0.323 157 C C -0.753 174.294 174.990 0.095 0.000 1.277 157 C CA 0.030 59.079 59.018 0.052 0.000 1.517 157 C CB 0.069 27.791 27.740 -0.029 0.000 2.206 157 C HN 0.767 nan 8.230 nan 0.000 0.486 158 T N 5.517 120.101 114.554 0.050 0.000 2.847 158 T HA 0.666 5.014 4.350 -0.003 0.000 0.291 158 T C -1.038 173.645 174.700 -0.028 0.000 0.998 158 T CA -0.295 61.828 62.100 0.038 0.000 0.967 158 T CB 1.165 70.051 68.868 0.029 0.000 0.954 158 T HN 0.920 nan 8.240 nan 0.000 0.441 159 D N 1.017 121.368 120.400 -0.082 0.000 2.738 159 D HA 0.238 4.876 4.640 -0.003 0.000 0.308 159 D C 0.658 176.758 176.300 -0.333 0.000 1.311 159 D CA -0.695 53.158 54.000 -0.246 0.000 0.799 159 D CB 0.412 40.999 40.800 -0.355 0.000 1.332 159 D HN 0.119 nan 8.370 nan 0.000 0.441 160 E N -0.818 119.097 120.200 -0.474 0.000 2.130 160 E HA -0.044 4.304 4.350 -0.003 0.000 0.196 160 E C 1.236 177.768 176.600 -0.112 0.000 0.998 160 E CA 2.224 58.493 56.400 -0.220 0.000 0.806 160 E CB -0.370 29.298 29.700 -0.054 0.000 0.738 160 E HN 0.553 nan 8.360 nan 0.000 0.459 161 F N -3.378 116.597 119.950 0.041 0.000 2.678 161 F HA 0.297 4.822 4.527 -0.003 0.000 0.291 161 F C 0.260 175.900 175.800 -0.267 0.000 1.123 161 F CA -0.534 57.406 58.000 -0.100 0.000 1.395 161 F CB 0.006 38.922 39.000 -0.140 0.000 1.121 161 F HN -0.205 nan 8.300 nan 0.000 0.592 162 Y N 1.055 121.330 120.300 -0.041 0.000 2.468 162 Y HA 0.606 5.152 4.550 -0.007 0.000 0.342 162 Y C -0.231 175.723 175.900 0.090 0.000 1.021 162 Y CA -1.165 56.941 58.100 0.011 0.000 1.079 162 Y CB 1.506 39.948 38.460 -0.030 0.000 1.226 162 Y HN -0.169 nan 8.280 nan 0.000 0.460 163 Q N 1.561 121.623 119.800 0.437 0.000 2.589 163 Q HA 0.329 4.667 4.340 -0.003 0.000 0.245 163 Q C 0.167 176.249 176.000 0.138 0.000 0.931 163 Q CA 0.172 56.103 55.803 0.213 0.000 0.730 163 Q CB 1.230 30.035 28.738 0.112 0.000 1.315 163 Q HN 1.042 nan 8.270 nan 0.000 0.469 164 G N 3.007 111.866 108.800 0.097 0.000 2.153 164 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.252 164 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.252 164 G C -0.257 174.582 174.900 -0.102 0.000 0.994 164 G CA 0.528 45.620 45.100 -0.013 0.000 0.698 164 G HN 0.711 nan 8.290 nan 0.000 0.521 165 H N 1.265 120.330 119.070 -0.008 0.000 2.767 165 H HA 0.496 5.052 4.556 -0.001 0.000 0.316 165 H C 1.107 176.487 175.328 0.087 0.000 1.059 165 H CA 0.788 56.838 56.048 0.003 0.000 1.461 165 H CB 0.923 30.808 29.762 0.206 0.000 1.475 165 H HN 0.456 nan 8.280 nan 0.000 0.531 166 S N 2.060 117.975 115.700 0.357 0.000 2.672 166 S HA 0.455 4.923 4.470 -0.003 0.000 0.276 166 S C 1.637 176.359 174.600 0.203 0.000 1.207 166 S CA -0.467 57.892 58.200 0.265 0.000 1.002 166 S CB 1.626 64.983 63.200 0.260 0.000 0.998 166 S HN 0.728 nan 8.310 nan 0.000 0.542 167 A N 0.832 123.707 122.820 0.092 0.000 1.958 167 A HA -0.116 4.202 4.320 -0.003 0.000 0.221 167 A C 2.021 179.633 177.584 0.048 0.000 1.178 167 A CA 1.869 53.934 52.037 0.047 0.000 0.642 167 A CB -1.118 17.885 19.000 0.005 0.000 0.816 167 A HN 0.941 nan 8.150 nan 0.000 0.453 168 L N -0.774 120.463 121.223 0.023 0.000 2.017 168 L HA -0.157 4.181 4.340 -0.003 0.000 0.208 168 L C 2.251 179.091 176.870 -0.049 0.000 1.073 168 L CA 2.621 57.431 54.840 -0.050 0.000 0.745 168 L CB -0.955 41.026 42.059 -0.130 0.000 0.894 168 L HN 0.564 nan 8.230 nan 0.000 0.432 169 H N -0.805 118.291 119.070 0.043 0.000 2.353 169 H HA -0.159 4.393 4.556 -0.006 0.000 0.298 169 H C 2.203 177.597 175.328 0.109 0.000 1.103 169 H CA 2.417 58.502 56.048 0.061 0.000 1.293 169 H CB -0.246 29.584 29.762 0.114 0.000 1.372 169 H HN 0.362 nan 8.280 nan 0.000 0.501 170 I N 0.003 120.733 120.570 0.267 0.000 2.315 170 I HA -0.208 3.960 4.170 -0.003 0.000 0.248 170 I C 2.614 178.788 176.117 0.096 0.000 1.117 170 I CA 0.781 62.197 61.300 0.194 0.000 1.404 170 I CB -0.270 37.815 38.000 0.142 0.000 1.071 170 I HN 0.316 nan 8.210 nan 0.000 0.419 171 A N 1.114 123.966 122.820 0.053 0.000 1.930 171 A HA -0.135 4.183 4.320 -0.003 0.000 0.217 171 A C 2.275 179.859 177.584 0.001 0.000 1.175 171 A CA 1.436 53.480 52.037 0.011 0.000 0.627 171 A CB -0.699 18.292 19.000 -0.015 0.000 0.815 171 A HN 0.374 nan 8.150 nan 0.000 0.443 172 I N -0.588 119.979 120.570 -0.005 0.000 2.286 172 I HA -0.203 3.965 4.170 -0.003 0.000 0.245 172 I C 2.424 178.540 176.117 -0.001 0.000 1.104 172 I CA 1.264 62.550 61.300 -0.023 0.000 1.397 172 I CB -0.403 37.558 38.000 -0.064 0.000 1.072 172 I HN 0.369 nan 8.210 nan 0.000 0.417 173 E N 1.063 121.281 120.200 0.031 0.000 2.153 173 E HA -0.198 4.150 4.350 -0.003 0.000 0.194 173 E C 1.455 178.082 176.600 0.045 0.000 0.988 173 E CA 0.954 57.386 56.400 0.055 0.000 0.811 173 E CB -0.008 29.764 29.700 0.120 0.000 0.746 173 E HN 0.441 nan 8.360 nan 0.000 0.466 174 K N 0.511 120.935 120.400 0.040 0.000 2.469 174 K HA 0.126 4.444 4.320 -0.003 0.000 0.201 174 K C -0.374 176.232 176.600 0.009 0.000 1.028 174 K CA -0.086 56.217 56.287 0.025 0.000 1.170 174 K CB 0.289 32.805 32.500 0.028 0.000 0.874 174 K HN 0.058 nan 8.250 nan 0.000 0.507 175 R N 0.727 121.231 120.500 0.005 0.000 3.251 175 R HA -0.136 4.202 4.340 -0.003 0.000 0.249 175 R C -0.354 175.938 176.300 -0.013 0.000 0.949 175 R CA 0.567 56.666 56.100 -0.002 0.000 0.645 175 R CB -2.416 27.886 30.300 0.003 0.000 1.065 175 R HN 0.056 nan 8.270 nan 0.000 0.452 176 S N 0.586 116.272 115.700 -0.023 0.000 2.622 176 S HA 0.317 4.785 4.470 -0.003 0.000 0.283 176 S C 0.773 175.335 174.600 -0.063 0.000 1.197 176 S CA -0.887 57.290 58.200 -0.038 0.000 1.146 176 S CB 1.255 64.435 63.200 -0.033 0.000 1.007 176 S HN 0.369 nan 8.310 nan 0.000 0.478 177 L N 5.935 127.109 121.223 -0.080 0.000 2.093 177 L HA -0.009 4.329 4.340 -0.003 0.000 0.208 177 L C 2.255 179.015 176.870 -0.183 0.000 1.085 177 L CA 1.918 56.677 54.840 -0.136 0.000 0.755 177 L CB -0.606 41.371 42.059 -0.137 0.000 0.904 177 L HN 0.800 nan 8.230 nan 0.000 0.435 178 Q N -1.688 118.032 119.800 -0.134 0.000 2.170 178 Q HA -0.219 4.119 4.340 -0.003 0.000 0.203 178 Q C 2.384 178.314 176.000 -0.116 0.000 0.976 178 Q CA 1.827 57.553 55.803 -0.129 0.000 0.858 178 Q CB -0.510 28.176 28.738 -0.086 0.000 0.907 178 Q HN 0.573 nan 8.270 nan 0.000 0.433 179 C N -0.364 118.881 119.300 -0.092 0.000 2.486 179 C HA -0.038 4.420 4.460 -0.003 0.000 0.279 179 C C 2.702 177.644 174.990 -0.080 0.000 1.302 179 C CA 0.163 59.136 59.018 -0.074 0.000 1.720 179 C CB -0.578 27.131 27.740 -0.051 0.000 2.030 179 C HN 0.351 nan 8.230 nan 0.000 0.490 180 V N 1.318 121.176 119.914 -0.093 0.000 2.255 180 V HA -0.289 3.829 4.120 -0.003 0.000 0.247 180 V C 2.437 178.488 176.094 -0.070 0.000 1.051 180 V CA 2.010 64.268 62.300 -0.070 0.000 1.018 180 V CB -0.675 31.107 31.823 -0.067 0.000 0.641 180 V HN 0.561 nan 8.190 nan 0.000 0.445 181 K N -0.671 119.570 120.400 -0.264 0.000 2.074 181 K HA -0.229 4.089 4.320 -0.003 0.000 0.209 181 K C 2.079 178.629 176.600 -0.084 0.000 1.048 181 K CA 1.567 57.664 56.287 -0.317 0.000 0.926 181 K CB -0.390 31.817 32.500 -0.489 0.000 0.713 181 K HN 0.222 nan 8.250 nan 0.000 0.444 182 L N 0.932 122.097 121.223 -0.097 0.000 2.093 182 L HA -0.110 4.228 4.340 -0.003 0.000 0.208 182 L C 1.919 178.750 176.870 -0.065 0.000 1.085 182 L CA 1.434 56.228 54.840 -0.076 0.000 0.755 182 L CB -0.181 41.835 42.059 -0.072 0.000 0.904 182 L HN 0.132 nan 8.230 nan 0.000 0.435 183 L N -2.524 118.670 121.223 -0.049 0.000 2.095 183 L HA -0.116 4.222 4.340 -0.003 0.000 0.204 183 L C 2.337 179.184 176.870 -0.038 0.000 1.080 183 L CA 0.413 55.227 54.840 -0.043 0.000 0.759 183 L CB -0.575 41.463 42.059 -0.035 0.000 0.914 183 L HN -0.004 nan 8.230 nan 0.000 0.439 184 V N -0.030 119.885 119.914 0.003 0.000 2.427 184 V HA -0.249 3.869 4.120 -0.003 0.000 0.248 184 V C 2.289 178.324 176.094 -0.100 0.000 1.051 184 V CA 1.647 63.961 62.300 0.023 0.000 1.048 184 V CB -0.401 31.528 31.823 0.176 0.000 0.666 184 V HN 0.431 nan 8.190 nan 0.000 0.456 185 E N 0.279 120.367 120.200 -0.187 0.000 2.265 185 E HA -0.135 4.213 4.350 -0.003 0.000 0.196 185 E C 0.770 177.189 176.600 -0.302 0.000 0.996 185 E CA 0.800 56.914 56.400 -0.477 0.000 0.832 185 E CB -0.033 29.487 29.700 -0.301 0.000 0.756 185 E HN 0.551 nan 8.360 nan 0.000 0.491 186 N N -0.433 118.172 118.700 -0.159 0.000 2.535 186 N HA 0.123 4.861 4.740 -0.003 0.000 0.294 186 N C -0.052 175.415 175.510 -0.072 0.000 1.408 186 N CA 0.522 53.510 53.050 -0.104 0.000 0.927 186 N CB 1.456 39.893 38.487 -0.082 0.000 1.276 186 N HN 0.179 nan 8.380 nan 0.000 0.505 187 G N 0.210 108.971 108.800 -0.065 0.000 2.137 187 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.237 187 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.237 187 G C 0.241 175.126 174.900 -0.025 0.000 1.002 187 G CA 0.016 45.094 45.100 -0.035 0.000 0.702 187 G HN 0.586 nan 8.290 nan 0.000 0.515 188 A N 0.274 123.076 122.820 -0.029 0.000 2.454 188 A HA 0.495 4.813 4.320 -0.003 0.000 0.260 188 A C 0.485 178.056 177.584 -0.021 0.000 1.106 188 A CA 0.434 52.456 52.037 -0.025 0.000 0.780 188 A CB 0.421 19.401 19.000 -0.032 0.000 1.044 188 A HN 0.443 nan 8.150 nan 0.000 0.498 189 D N 2.677 123.071 120.400 -0.010 0.000 2.339 189 D HA 0.153 4.792 4.640 -0.003 0.000 0.256 189 D C 1.147 177.418 176.300 -0.048 0.000 1.214 189 D CA 0.058 54.060 54.000 0.005 0.000 0.877 189 D CB 1.057 41.879 40.800 0.037 0.000 1.111 189 D HN 0.391 nan 8.370 nan 0.000 0.478 190 V N 2.470 122.308 119.914 -0.127 0.000 3.646 190 V HA 0.114 4.232 4.120 -0.003 0.000 0.277 190 V C 0.767 176.582 176.094 -0.466 0.000 1.274 190 V CA 0.599 62.715 62.300 -0.307 0.000 1.164 190 V CB -0.630 30.968 31.823 -0.375 0.000 0.926 190 V HN 0.548 nan 8.190 nan 0.000 0.442 191 H N -0.067 118.994 119.070 -0.014 0.000 2.581 191 H HA 0.468 5.023 4.556 -0.002 0.000 0.275 191 H C 0.520 175.870 175.328 0.037 0.000 1.126 191 H CA -0.474 55.578 56.048 0.006 0.000 1.097 191 H CB 0.649 30.413 29.762 0.003 0.000 1.626 191 H HN 0.385 nan 8.280 nan 0.000 0.565 192 L N 1.931 123.227 121.223 0.122 0.000 2.483 192 L HA 0.137 4.475 4.340 -0.003 0.000 0.275 192 L C 0.584 177.597 176.870 0.239 0.000 1.220 192 L CA 0.372 55.310 54.840 0.165 0.000 0.833 192 L CB 0.463 42.630 42.059 0.179 0.000 1.102 192 L HN 0.041 nan 8.230 nan 0.000 0.490 193 R N 2.148 122.734 120.500 0.145 0.000 2.409 193 R HA 0.685 5.024 4.340 -0.003 0.000 0.313 193 R C -0.933 175.288 176.300 -0.132 0.000 0.953 193 R CA -0.614 55.516 56.100 0.050 0.000 0.849 193 R CB 1.574 31.879 30.300 0.009 0.000 1.171 193 R HN 0.651 nan 8.270 nan 0.000 0.458 194 A N 0.826 123.443 122.820 -0.338 0.000 2.320 194 A HA 0.513 4.831 4.320 -0.003 0.000 0.334 194 A C 0.486 177.812 177.584 -0.431 0.000 1.147 194 A CA -0.524 51.175 52.037 -0.563 0.000 0.820 194 A CB 0.700 18.978 19.000 -1.204 0.000 1.218 194 A HN 1.005 nan 8.150 nan 0.000 0.482 195 c N 0.383 118.795 118.600 -0.314 0.000 4.358 195 c HA -0.178 4.390 4.570 -0.003 0.000 0.287 195 c C 1.738 175.701 174.090 -0.212 0.000 1.414 195 c CA 0.566 56.750 56.329 -0.240 0.000 1.949 195 c CB -2.206 40.079 42.510 -0.374 0.000 1.274 195 c HN 1.383 nan 8.230 nan 0.000 0.793 196 G N -0.529 108.172 108.800 -0.166 0.000 2.776 196 G HA2 -0.035 3.923 3.960 -0.003 0.000 0.209 196 G HA3 -0.035 3.923 3.960 -0.003 0.000 0.209 196 G C 1.416 176.283 174.900 -0.054 0.000 1.145 196 G CA 0.608 45.646 45.100 -0.103 0.000 0.791 196 G HN 0.756 nan 8.290 nan 0.000 0.530 197 R N -1.450 119.024 120.500 -0.044 0.000 2.365 197 R HA 0.234 4.572 4.340 -0.003 0.000 0.223 197 R C 2.312 178.606 176.300 -0.010 0.000 0.899 197 R CA 0.379 56.467 56.100 -0.019 0.000 1.059 197 R CB -0.178 30.117 30.300 -0.009 0.000 1.086 197 R HN 0.343 nan 8.270 nan 0.000 0.522 198 F N 0.581 120.524 119.950 -0.011 0.000 2.009 198 F HA 0.070 4.595 4.527 -0.003 0.000 0.293 198 F C 1.861 177.664 175.800 0.005 0.000 1.156 198 F CA 1.241 59.247 58.000 0.010 0.000 1.168 198 F CB -1.217 37.796 39.000 0.022 0.000 0.981 198 F HN 0.160 nan 8.300 nan 0.000 0.475 199 F N -1.507 118.439 119.950 -0.007 0.000 2.807 199 F HA 0.388 4.913 4.527 -0.003 0.000 0.297 199 F C 1.102 176.887 175.800 -0.026 0.000 1.024 199 F CA 1.445 59.420 58.000 -0.042 0.000 1.008 199 F CB -2.702 36.273 39.000 -0.042 0.000 1.142 199 F HN 2.560 nan 8.300 nan 0.000 0.829 200 Q N -2.181 117.614 119.800 -0.007 0.000 2.451 200 Q HA 0.483 4.821 4.340 -0.003 0.000 0.292 200 Q C 0.228 176.246 176.000 0.030 0.000 1.390 200 Q CA 2.306 58.117 55.803 0.013 0.000 0.753 200 Q CB -2.816 25.917 28.738 -0.008 0.000 1.128 200 Q HN 3.667 nan 8.270 nan 0.000 0.402 205 T N -0.055 114.501 114.554 0.003 0.000 3.107 205 T HA 0.183 4.531 4.350 -0.003 0.000 0.249 205 T C 0.318 175.150 174.700 0.221 0.000 1.096 205 T CA 0.223 62.335 62.100 0.019 0.000 1.012 205 T CB -0.727 68.017 68.868 -0.208 0.000 0.977 205 T HN 0.428 nan 8.240 nan 0.000 0.527 206 c N 4.077 122.810 118.600 0.222 0.000 2.311 206 c HA 0.475 5.043 4.570 -0.003 0.000 0.357 206 c C 0.381 174.636 174.090 0.274 0.000 1.086 206 c CA -1.582 54.911 56.329 0.273 0.000 1.486 206 c CB -2.630 39.985 42.510 0.176 0.000 1.974 206 c HN 0.617 nan 8.230 nan 0.000 0.508 207 F N 2.050 122.135 119.950 0.225 0.000 2.380 207 F HA 0.548 5.071 4.527 -0.007 0.000 0.321 207 F C -0.246 175.664 175.800 0.183 0.000 1.103 207 F CA -1.381 56.744 58.000 0.208 0.000 1.067 207 F CB 0.397 39.528 39.000 0.219 0.000 1.265 207 F HN 0.469 nan 8.300 nan 0.000 0.517 208 Y N 3.487 123.771 120.300 -0.025 0.000 2.393 208 Y HA 0.281 4.830 4.550 -0.002 0.000 0.338 208 Y C -0.316 175.467 175.900 -0.194 0.000 1.029 208 Y CA -1.165 56.780 58.100 -0.258 0.000 1.239 208 Y CB 0.488 38.896 38.460 -0.086 0.000 1.170 208 Y HN 0.627 nan 8.280 nan 0.000 0.515 209 F N 2.027 121.409 119.950 -0.947 0.000 2.960 209 F HA 0.496 5.023 4.527 0.000 0.000 0.345 209 F C 0.939 176.346 175.800 -0.656 0.000 1.147 209 F CA -0.192 57.426 58.000 -0.637 0.000 1.099 209 F CB 0.469 39.153 39.000 -0.527 0.000 1.219 209 F HN 0.581 nan 8.300 nan 0.000 0.525 210 G N 0.554 108.592 108.800 -1.270 0.000 2.184 210 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.206 210 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.206 210 G C 0.341 174.996 174.900 -0.409 0.000 0.995 210 G CA 0.100 44.807 45.100 -0.655 0.000 0.651 210 G HN 0.376 nan 8.290 nan 0.000 0.511 211 E N -1.927 117.872 120.200 -0.669 0.000 3.916 211 E HA -0.204 4.144 4.350 -0.003 0.000 0.331 211 E C 0.148 176.782 176.600 0.057 0.000 0.729 211 E CA 1.459 57.649 56.400 -0.351 0.000 1.222 211 E CB -0.906 28.666 29.700 -0.212 0.000 1.633 211 E HN 0.746 nan 8.360 nan 0.000 0.437 212 L N -1.206 120.145 121.223 0.214 0.000 2.505 212 L HA 0.308 4.646 4.340 -0.003 0.000 0.266 212 L C -2.034 174.928 176.870 0.153 0.000 0.954 212 L CA -2.067 52.871 54.840 0.165 0.000 0.852 212 L CB 1.717 43.831 42.059 0.093 0.000 1.282 212 L HN -0.237 nan 8.230 nan 0.000 0.403 213 P HA -0.190 nan 4.420 nan 0.000 0.215 213 P C 1.593 178.838 177.300 -0.092 0.000 1.157 213 P CA 0.859 63.849 63.100 -0.184 0.000 0.874 213 P CB 0.361 31.861 31.700 -0.333 0.000 0.790 214 L N -0.437 120.738 121.223 -0.080 0.000 2.012 214 L HA -0.180 4.158 4.340 -0.003 0.000 0.210 214 L C 2.102 178.976 176.870 0.008 0.000 1.073 214 L CA 2.131 56.941 54.840 -0.050 0.000 0.748 214 L CB -1.417 40.611 42.059 -0.050 0.000 0.891 214 L HN -0.127 nan 8.230 nan 0.000 0.431 215 S N -0.480 115.250 115.700 0.050 0.000 2.382 215 S HA -0.156 4.312 4.470 -0.003 0.000 0.228 215 S C 1.807 176.478 174.600 0.118 0.000 1.027 215 S CA 1.426 59.682 58.200 0.093 0.000 0.991 215 S CB -0.611 62.645 63.200 0.093 0.000 0.823 215 S HN 0.488 nan 8.310 nan 0.000 0.469 216 L N 2.053 123.333 121.223 0.096 0.000 2.046 216 L HA 0.032 4.370 4.340 -0.003 0.000 0.208 216 L C 2.328 179.169 176.870 -0.049 0.000 1.077 216 L CA 1.810 56.592 54.840 -0.097 0.000 0.747 216 L CB -1.010 40.800 42.059 -0.415 0.000 0.896 216 L HN 0.233 nan 8.230 nan 0.000 0.432 217 A N -0.459 122.345 122.820 -0.026 0.000 1.902 217 A HA -0.084 4.234 4.320 -0.003 0.000 0.217 217 A C 2.430 180.050 177.584 0.059 0.000 1.181 217 A CA 1.817 53.853 52.037 -0.000 0.000 0.623 217 A CB -1.113 17.872 19.000 -0.025 0.000 0.818 217 A HN 0.587 nan 8.150 nan 0.000 0.443 218 A N -1.333 121.536 122.820 0.082 0.000 1.897 218 A HA -0.102 4.216 4.320 -0.003 0.000 0.215 218 A C 2.131 179.807 177.584 0.153 0.000 1.181 218 A CA 1.489 53.608 52.037 0.138 0.000 0.620 218 A CB -1.092 17.991 19.000 0.139 0.000 0.821 218 A HN 0.580 nan 8.150 nan 0.000 0.443 219 C N -1.187 118.204 119.300 0.152 0.000 2.491 219 C HA 0.111 4.569 4.460 -0.003 0.000 0.277 219 C C 2.223 177.319 174.990 0.178 0.000 1.455 219 C CA 1.408 60.539 59.018 0.189 0.000 1.758 219 C CB -1.212 26.676 27.740 0.246 0.000 1.745 219 C HN 0.611 nan 8.230 nan 0.000 0.558 220 T N -0.821 113.812 114.554 0.132 0.000 3.132 220 T HA 0.142 4.490 4.350 -0.003 0.000 0.274 220 T C 0.290 175.040 174.700 0.083 0.000 1.011 220 T CA -0.021 62.140 62.100 0.102 0.000 0.899 220 T CB -0.404 68.512 68.868 0.079 0.000 1.089 220 T HN 0.411 nan 8.240 nan 0.000 0.543 221 K N 1.607 122.070 120.400 0.106 0.000 3.096 221 K HA -0.146 4.172 4.320 -0.003 0.000 0.266 221 K C -0.340 176.334 176.600 0.122 0.000 1.043 221 K CA 0.531 56.886 56.287 0.112 0.000 0.758 221 K CB -1.415 31.129 32.500 0.073 0.000 1.260 221 K HN 0.527 nan 8.250 nan 0.000 0.481 222 Q N -0.390 119.488 119.800 0.131 0.000 2.560 222 Q HA 0.104 4.442 4.340 -0.003 0.000 0.238 222 Q C 0.332 176.429 176.000 0.161 0.000 1.079 222 Q CA -0.455 55.418 55.803 0.117 0.000 0.866 222 Q CB 0.516 29.287 28.738 0.054 0.000 1.153 222 Q HN 0.479 nan 8.270 nan 0.000 0.530 223 W N 3.931 125.248 121.300 0.028 0.000 2.436 223 W HA -0.153 4.505 4.660 -0.003 0.000 0.284 223 W C 0.882 177.423 176.519 0.036 0.000 1.225 223 W CA 1.908 59.274 57.345 0.035 0.000 1.271 223 W CB 0.412 29.895 29.460 0.039 0.000 1.114 223 W HN 0.681 nan 8.180 nan 0.000 0.559 224 D N 0.661 121.075 120.400 0.024 0.000 2.123 224 D HA -0.212 4.426 4.640 -0.003 0.000 0.196 224 D C 2.039 178.268 176.300 -0.117 0.000 0.992 224 D CA 1.704 55.665 54.000 -0.066 0.000 0.833 224 D CB -1.059 39.748 40.800 0.012 0.000 0.954 224 D HN 0.141 nan 8.370 nan 0.000 0.455 225 V N 0.785 120.652 119.914 -0.079 0.000 2.358 225 V HA -0.196 3.922 4.120 -0.003 0.000 0.246 225 V C 2.972 179.008 176.094 -0.097 0.000 1.047 225 V CA 1.209 63.477 62.300 -0.054 0.000 1.035 225 V CB -0.452 31.350 31.823 -0.035 0.000 0.658 225 V HN 0.103 nan 8.190 nan 0.000 0.452 226 V N 1.278 121.077 119.914 -0.192 0.000 2.252 226 V HA -0.333 3.786 4.120 -0.003 0.000 0.249 226 V C 2.862 178.727 176.094 -0.383 0.000 1.056 226 V CA 2.880 65.011 62.300 -0.282 0.000 1.022 226 V CB -1.483 30.130 31.823 -0.351 0.000 0.641 226 V HN 0.832 nan 8.190 nan 0.000 0.445 227 T N -1.728 112.470 114.554 -0.595 0.000 2.720 227 T HA -0.342 4.006 4.350 -0.003 0.000 0.268 227 T C 1.842 176.421 174.700 -0.203 0.000 1.037 227 T CA 2.245 64.064 62.100 -0.467 0.000 1.144 227 T CB -0.722 67.855 68.868 -0.486 0.000 0.864 227 T HN 0.487 nan 8.240 nan 0.000 0.444 228 Y N 2.149 122.313 120.300 -0.226 0.000 2.145 228 Y HA 0.073 4.623 4.550 -0.000 0.000 0.286 228 Y C 2.216 178.043 175.900 -0.122 0.000 1.145 228 Y CA 0.942 58.959 58.100 -0.138 0.000 1.148 228 Y CB -0.527 37.870 38.460 -0.105 0.000 0.981 228 Y HN 0.143 nan 8.280 nan 0.000 0.507 229 L N -0.541 120.619 121.223 -0.104 0.000 2.127 229 L HA -0.261 4.077 4.340 -0.003 0.000 0.211 229 L C 2.317 179.060 176.870 -0.212 0.000 1.089 229 L CA 1.205 55.943 54.840 -0.169 0.000 0.757 229 L CB -0.520 41.470 42.059 -0.115 0.000 0.899 229 L HN 0.306 nan 8.230 nan 0.000 0.434 230 L N -1.153 119.951 121.223 -0.199 0.000 2.270 230 L HA -0.096 4.242 4.340 -0.003 0.000 0.210 230 L C 1.905 178.672 176.870 -0.171 0.000 1.104 230 L CA 1.006 55.747 54.840 -0.165 0.000 0.804 230 L CB -0.043 41.920 42.059 -0.159 0.000 0.937 230 L HN 0.274 nan 8.230 nan 0.000 0.450 231 E N -0.771 119.296 120.200 -0.222 0.000 2.485 231 E HA 0.014 4.362 4.350 -0.003 0.000 0.213 231 E C 0.228 176.665 176.600 -0.272 0.000 0.923 231 E CA -0.303 55.978 56.400 -0.199 0.000 1.054 231 E CB 0.368 29.983 29.700 -0.142 0.000 1.077 231 E HN 0.496 nan 8.360 nan 0.000 0.509 232 N N 1.831 120.251 118.700 -0.466 0.000 2.345 232 N HA -0.053 4.685 4.740 -0.003 0.000 0.243 232 N C -2.050 173.239 175.510 -0.369 0.000 1.246 232 N CA -0.603 52.113 53.050 -0.557 0.000 0.863 232 N CB 0.470 38.372 38.487 -0.975 0.000 1.096 232 N HN -0.240 nan 8.380 nan 0.000 0.446 233 P HA -0.048 nan 4.420 nan 0.000 0.236 233 P C 0.206 177.260 177.300 -0.410 0.000 1.177 233 P CA 1.001 63.847 63.100 -0.425 0.000 0.773 233 P CB 0.069 31.480 31.700 -0.481 0.000 0.878 234 H N -0.237 118.769 119.070 -0.107 0.000 2.273 234 H HA 0.212 4.767 4.556 -0.001 0.000 0.317 234 H C 0.385 175.672 175.328 -0.069 0.000 1.062 234 H CA 0.902 56.907 56.048 -0.070 0.000 1.419 234 H CB -0.390 29.342 29.762 -0.050 0.000 1.442 234 H HN 0.089 nan 8.280 nan 0.000 0.542 235 Q N 1.492 121.319 119.800 0.045 0.000 2.558 235 Q HA 0.306 4.644 4.340 -0.003 0.000 0.252 235 Q C -2.663 173.295 176.000 -0.070 0.000 1.015 235 Q CA -1.924 53.875 55.803 -0.006 0.000 0.720 235 Q CB 2.259 30.997 28.738 0.001 0.000 1.215 235 Q HN 0.215 nan 8.270 nan 0.000 0.500 236 P HA 0.166 nan 4.420 nan 0.000 0.276 236 P C -0.966 176.314 177.300 -0.032 0.000 1.235 236 P CA -0.234 62.810 63.100 -0.093 0.000 0.772 236 P CB 1.037 32.689 31.700 -0.079 0.000 0.871 237 A N 3.026 125.790 122.820 -0.093 0.000 2.362 237 A HA 0.366 4.684 4.320 -0.003 0.000 0.276 237 A C 0.643 178.270 177.584 0.072 0.000 1.153 237 A CA -0.147 51.840 52.037 -0.083 0.000 0.813 237 A CB -0.145 18.733 19.000 -0.202 0.000 1.081 237 A HN 0.466 nan 8.150 nan 0.000 0.507 238 S N 2.051 117.918 115.700 0.278 0.000 2.548 238 S HA 0.269 4.737 4.470 -0.003 0.000 0.277 238 S C 1.147 175.810 174.600 0.105 0.000 1.315 238 S CA -0.572 57.714 58.200 0.144 0.000 1.050 238 S CB 0.008 63.259 63.200 0.085 0.000 0.918 238 S HN 0.580 nan 8.310 nan 0.000 0.497 239 L N 4.155 125.407 121.223 0.048 0.000 2.156 239 L HA -0.008 4.330 4.340 -0.003 0.000 0.208 239 L C 2.269 179.168 176.870 0.048 0.000 1.095 239 L CA 1.123 55.986 54.840 0.038 0.000 0.770 239 L CB -0.296 41.773 42.059 0.016 0.000 0.914 239 L HN 0.740 nan 8.230 nan 0.000 0.439 240 E N 0.591 120.815 120.200 0.040 0.000 2.409 240 E HA -0.010 4.338 4.350 -0.003 0.000 0.198 240 E C 0.896 177.520 176.600 0.039 0.000 1.024 240 E CA 0.174 56.596 56.400 0.037 0.000 0.861 240 E CB -0.069 29.642 29.700 0.019 0.000 0.788 240 E HN 0.414 nan 8.360 nan 0.000 0.521 241 A N 2.203 125.053 122.820 0.050 0.000 2.546 241 A HA 0.128 4.446 4.320 -0.003 0.000 0.243 241 A C 0.576 178.192 177.584 0.053 0.000 1.063 241 A CA 0.176 52.243 52.037 0.051 0.000 0.757 241 A CB -0.014 19.065 19.000 0.132 0.000 0.991 241 A HN 0.155 nan 8.150 nan 0.000 0.503 242 T N 0.276 114.848 114.554 0.030 0.000 2.912 242 T HA 0.621 4.969 4.350 -0.003 0.000 0.288 242 T C -0.293 174.404 174.700 -0.004 0.000 1.030 242 T CA -0.356 61.749 62.100 0.007 0.000 1.020 242 T CB 1.464 70.328 68.868 -0.007 0.000 1.056 242 T HN 0.719 nan 8.240 nan 0.000 0.480 243 D N 0.218 120.596 120.400 -0.038 0.000 2.478 243 D HA 0.263 4.901 4.640 -0.003 0.000 0.274 243 D C 1.645 177.886 176.300 -0.099 0.000 1.234 243 D CA -0.214 53.757 54.000 -0.050 0.000 1.069 243 D CB 0.065 40.834 40.800 -0.051 0.000 1.113 243 D HN 0.527 nan 8.370 nan 0.000 0.571 244 S N -1.272 114.375 115.700 -0.087 0.000 2.507 244 S HA -0.080 4.388 4.470 -0.003 0.000 0.235 244 S C 1.593 176.016 174.600 -0.295 0.000 0.988 244 S CA 0.364 58.509 58.200 -0.092 0.000 0.944 244 S CB -0.756 62.425 63.200 -0.032 0.000 0.762 244 S HN 0.501 nan 8.310 nan 0.000 0.526 245 L N 0.404 121.395 121.223 -0.386 0.000 2.607 245 L HA 0.404 4.742 4.340 -0.003 0.000 0.228 245 L C 1.840 178.138 176.870 -0.953 0.000 1.123 245 L CA 0.269 54.771 54.840 -0.563 0.000 0.890 245 L CB -0.565 41.339 42.059 -0.258 0.000 1.103 245 L HN 0.532 nan 8.230 nan 0.000 0.468 246 G N 0.130 108.411 108.800 -0.866 0.000 2.159 246 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.256 246 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.256 246 G C 0.036 174.743 174.900 -0.322 0.000 0.977 246 G CA -0.243 44.604 45.100 -0.421 0.000 0.652 246 G HN 0.351 nan 8.290 nan 0.000 0.531 247 N N 1.508 120.025 118.700 -0.306 0.000 2.488 247 N HA 0.490 5.228 4.740 -0.003 0.000 0.274 247 N C 1.037 176.500 175.510 -0.079 0.000 1.111 247 N CA 0.726 53.590 53.050 -0.309 0.000 0.974 247 N CB 1.296 39.784 38.487 0.002 0.000 1.089 247 N HN 0.624 nan 8.380 nan 0.000 0.465 248 T N -2.222 112.377 114.554 0.075 0.000 2.833 248 T HA 0.131 4.479 4.350 -0.003 0.000 0.292 248 T C 1.391 176.211 174.700 0.200 0.000 1.031 248 T CA -0.585 61.626 62.100 0.185 0.000 0.937 248 T CB 0.234 69.252 68.868 0.251 0.000 1.256 248 T HN 0.101 nan 8.240 nan 0.000 0.551 249 V N 0.339 120.340 119.914 0.146 0.000 2.490 249 V HA -0.029 4.089 4.120 -0.003 0.000 0.250 249 V C 2.299 178.489 176.094 0.160 0.000 1.061 249 V CA 1.626 64.002 62.300 0.127 0.000 1.064 249 V CB -1.133 30.741 31.823 0.085 0.000 0.670 249 V HN 0.749 nan 8.190 nan 0.000 0.461 250 L N -0.926 120.388 121.223 0.151 0.000 2.044 250 L HA -0.087 4.251 4.340 -0.003 0.000 0.205 250 L C 2.656 179.671 176.870 0.241 0.000 1.075 250 L CA 1.712 56.649 54.840 0.161 0.000 0.747 250 L CB -1.108 40.961 42.059 0.017 0.000 0.903 250 L HN 0.385 nan 8.230 nan 0.000 0.435 251 H N 0.233 119.417 119.070 0.191 0.000 2.319 251 H HA -0.170 4.384 4.556 -0.004 0.000 0.299 251 H C 2.332 177.787 175.328 0.211 0.000 1.092 251 H CA 1.609 57.768 56.048 0.185 0.000 1.302 251 H CB -0.032 29.816 29.762 0.144 0.000 1.373 251 H HN 0.390 nan 8.280 nan 0.000 0.497 252 A N 1.259 124.285 122.820 0.344 0.000 1.908 252 A HA -0.146 4.172 4.320 -0.003 0.000 0.218 252 A C 2.701 180.447 177.584 0.270 0.000 1.181 252 A CA 1.190 53.403 52.037 0.293 0.000 0.627 252 A CB -0.920 18.161 19.000 0.134 0.000 0.818 252 A HN 0.274 nan 8.150 nan 0.000 0.445 253 L N -0.632 120.742 121.223 0.251 0.000 2.083 253 L HA -0.160 4.178 4.340 -0.003 0.000 0.209 253 L C 2.533 179.530 176.870 0.211 0.000 1.083 253 L CA 0.939 55.925 54.840 0.242 0.000 0.752 253 L CB -0.441 41.794 42.059 0.293 0.000 0.899 253 L HN 0.266 nan 8.230 nan 0.000 0.433 254 V N -0.485 119.553 119.914 0.206 0.000 2.287 254 V HA -0.329 3.789 4.120 -0.003 0.000 0.248 254 V C 2.584 178.770 176.094 0.153 0.000 1.053 254 V CA 1.651 64.040 62.300 0.147 0.000 1.027 254 V CB -0.415 31.488 31.823 0.133 0.000 0.646 254 V HN 0.376 nan 8.190 nan 0.000 0.447 255 M N 0.067 119.788 119.600 0.201 0.000 2.117 255 M HA -0.103 4.375 4.480 -0.003 0.000 0.262 255 M C 2.328 178.752 176.300 0.206 0.000 1.065 255 M CA 1.993 57.414 55.300 0.202 0.000 1.114 255 M CB -1.084 31.687 32.600 0.285 0.000 1.361 255 M HN 0.578 nan 8.290 nan 0.000 0.408 256 I N -1.374 119.336 120.570 0.234 0.000 3.001 256 I HA 0.155 4.324 4.170 -0.003 0.000 0.268 256 I C 1.092 177.300 176.117 0.151 0.000 1.267 256 I CA -0.085 61.346 61.300 0.218 0.000 1.472 256 I CB -0.643 37.504 38.000 0.245 0.000 1.089 256 I HN 0.002 nan 8.210 nan 0.000 0.468 257 A N 2.370 125.267 122.820 0.128 0.000 2.450 257 A HA 0.220 4.538 4.320 -0.003 0.000 0.255 257 A C 0.523 178.151 177.584 0.073 0.000 1.096 257 A CA 0.185 52.276 52.037 0.090 0.000 0.778 257 A CB -0.066 18.980 19.000 0.077 0.000 1.031 257 A HN 0.625 nan 8.150 nan 0.000 0.494 258 D N 0.484 120.918 120.400 0.056 0.000 2.417 258 D HA 0.054 4.692 4.640 -0.003 0.000 0.207 258 D C 0.385 176.704 176.300 0.033 0.000 1.075 258 D CA 0.264 54.290 54.000 0.044 0.000 0.851 258 D CB 0.098 40.921 40.800 0.038 0.000 0.976 258 D HN 0.447 nan 8.370 nan 0.000 0.505 259 N N -0.749 117.971 118.700 0.032 0.000 3.002 259 N HA -0.148 4.590 4.740 -0.003 0.000 0.229 259 N C -0.696 174.826 175.510 0.020 0.000 0.927 259 N CA 1.023 54.089 53.050 0.027 0.000 0.980 259 N CB -1.785 36.718 38.487 0.026 0.000 1.077 259 N HN 0.497 nan 8.380 nan 0.000 0.572 260 S N 0.169 115.879 115.700 0.016 0.000 2.565 260 S HA 0.441 4.909 4.470 -0.003 0.000 0.276 260 S C -0.882 173.722 174.600 0.006 0.000 1.326 260 S CA -0.857 57.349 58.200 0.010 0.000 1.045 260 S CB 2.113 65.317 63.200 0.007 0.000 0.918 260 S HN -0.074 nan 8.310 nan 0.000 0.505 261 P HA -0.224 nan 4.420 nan 0.000 0.215 261 P C 1.255 178.550 177.300 -0.009 0.000 1.163 261 P CA 1.518 64.618 63.100 0.000 0.000 0.894 261 P CB 0.108 31.808 31.700 -0.000 0.000 0.791 262 E N -0.831 119.360 120.200 -0.014 0.000 2.107 262 E HA -0.165 4.183 4.350 -0.003 0.000 0.191 262 E C 2.222 178.804 176.600 -0.031 0.000 0.982 262 E CA 0.545 56.928 56.400 -0.029 0.000 0.809 262 E CB -0.332 29.352 29.700 -0.027 0.000 0.756 262 E HN 0.084 nan 8.360 nan 0.000 0.459 263 N N 0.140 118.832 118.700 -0.013 0.000 2.142 263 N HA -0.121 4.617 4.740 -0.003 0.000 0.186 263 N C 1.783 177.293 175.510 0.001 0.000 1.023 263 N CA 1.429 54.477 53.050 -0.003 0.000 0.852 263 N CB -0.042 38.452 38.487 0.011 0.000 0.998 263 N HN 0.006 nan 8.380 nan 0.000 0.424 264 S N 0.761 116.462 115.700 0.002 0.000 2.359 264 S HA -0.075 4.393 4.470 -0.003 0.000 0.224 264 S C 2.142 176.736 174.600 -0.011 0.000 1.035 264 S CA 1.241 59.442 58.200 0.002 0.000 1.018 264 S CB -0.466 62.737 63.200 0.005 0.000 0.876 264 S HN 0.601 nan 8.310 nan 0.000 0.448 265 A N 1.458 124.265 122.820 -0.022 0.000 1.908 265 A HA -0.064 4.254 4.320 -0.003 0.000 0.218 265 A C 2.125 179.670 177.584 -0.065 0.000 1.181 265 A CA 1.285 53.306 52.037 -0.028 0.000 0.627 265 A CB -0.785 18.170 19.000 -0.075 0.000 0.818 265 A HN 0.464 nan 8.150 nan 0.000 0.445 266 L N -0.587 120.577 121.223 -0.097 0.000 2.046 266 L HA -0.164 4.174 4.340 -0.003 0.000 0.208 266 L C 2.543 179.427 176.870 0.024 0.000 1.077 266 L CA 1.143 55.931 54.840 -0.086 0.000 0.747 266 L CB -0.594 41.433 42.059 -0.053 0.000 0.896 266 L HN 0.272 nan 8.230 nan 0.000 0.432 267 V N 0.131 120.071 119.914 0.043 0.000 2.270 267 V HA -0.279 3.839 4.120 -0.003 0.000 0.245 267 V C 2.334 178.489 176.094 0.101 0.000 1.043 267 V CA 1.743 64.096 62.300 0.088 0.000 1.014 267 V CB -0.316 31.553 31.823 0.077 0.000 0.645 267 V HN 0.278 nan 8.190 nan 0.000 0.447 268 I N -0.430 120.152 120.570 0.019 0.000 2.151 268 I HA -0.325 3.843 4.170 -0.003 0.000 0.243 268 I C 2.551 178.665 176.117 -0.005 0.000 1.080 268 I CA 1.958 63.191 61.300 -0.112 0.000 1.339 268 I CB -0.580 37.217 38.000 -0.338 0.000 1.039 268 I HN 0.353 nan 8.210 nan 0.000 0.409 269 H N -0.558 118.449 119.070 -0.104 0.000 2.319 269 H HA -0.251 4.303 4.556 -0.003 0.000 0.297 269 H C 2.000 177.273 175.328 -0.091 0.000 1.097 269 H CA 2.162 58.145 56.048 -0.108 0.000 1.285 269 H CB -0.290 29.397 29.762 -0.125 0.000 1.368 269 H HN 0.234 nan 8.280 nan 0.000 0.495 270 M N -0.689 118.983 119.600 0.120 0.000 2.132 270 M HA -0.144 4.335 4.480 -0.003 0.000 0.263 270 M C 1.909 178.320 176.300 0.184 0.000 1.065 270 M CA 1.467 56.852 55.300 0.141 0.000 1.122 270 M CB -0.572 32.147 32.600 0.199 0.000 1.365 270 M HN 0.313 nan 8.290 nan 0.000 0.411 271 Y N 0.792 121.138 120.300 0.076 0.000 2.097 271 Y HA -0.307 4.241 4.550 -0.004 0.000 0.282 271 Y C 1.846 177.797 175.900 0.086 0.000 1.152 271 Y CA 2.440 60.594 58.100 0.090 0.000 1.136 271 Y CB -0.433 38.079 38.460 0.086 0.000 0.975 271 Y HN 0.313 nan 8.280 nan 0.000 0.498 272 D N -0.552 119.985 120.400 0.229 0.000 2.097 272 D HA -0.151 4.487 4.640 -0.003 0.000 0.195 272 D C 2.398 178.709 176.300 0.019 0.000 0.989 272 D CA 1.578 55.653 54.000 0.126 0.000 0.827 272 D CB -1.050 39.799 40.800 0.082 0.000 0.966 272 D HN 0.518 nan 8.370 nan 0.000 0.456 273 G N 0.780 109.554 108.800 -0.043 0.000 2.505 273 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.220 273 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.220 273 G C 1.762 176.812 174.900 0.251 0.000 1.145 273 G CA 0.673 45.738 45.100 -0.058 0.000 0.761 273 G HN 0.275 nan 8.290 nan 0.000 0.571 274 L N -0.268 121.086 121.223 0.219 0.000 2.083 274 L HA 0.004 4.342 4.340 -0.003 0.000 0.209 274 L C 2.905 179.794 176.870 0.032 0.000 1.083 274 L CA 0.512 55.440 54.840 0.146 0.000 0.752 274 L CB -0.284 41.803 42.059 0.046 0.000 0.899 274 L HN 0.196 nan 8.230 nan 0.000 0.433 275 L N -0.532 120.669 121.223 -0.037 0.000 2.056 275 L HA -0.214 4.124 4.340 -0.003 0.000 0.207 275 L C 2.736 179.608 176.870 0.003 0.000 1.078 275 L CA 1.284 56.093 54.840 -0.051 0.000 0.749 275 L CB -0.454 41.559 42.059 -0.078 0.000 0.901 275 L HN 0.425 nan 8.230 nan 0.000 0.433 276 Q N -1.414 118.406 119.800 0.033 0.000 2.369 276 Q HA -0.145 4.193 4.340 -0.003 0.000 0.206 276 Q C 2.033 178.075 176.000 0.070 0.000 0.963 276 Q CA 0.914 56.744 55.803 0.045 0.000 0.894 276 Q CB -0.137 28.626 28.738 0.043 0.000 0.965 276 Q HN 0.372 nan 8.270 nan 0.000 0.475 277 M N 0.876 120.538 119.600 0.103 0.000 2.156 277 M HA 0.038 4.516 4.480 -0.003 0.000 0.264 277 M C 2.218 178.538 176.300 0.033 0.000 1.067 277 M CA 1.567 56.918 55.300 0.085 0.000 1.131 277 M CB -1.204 31.459 32.600 0.106 0.000 1.368 277 M HN 0.469 nan 8.290 nan 0.000 0.416 278 G N -0.089 108.723 108.800 0.021 0.000 2.432 278 G HA2 -0.073 3.885 3.960 -0.003 0.000 0.219 278 G HA3 -0.073 3.885 3.960 -0.003 0.000 0.219 278 G C 1.641 176.542 174.900 0.001 0.000 1.135 278 G CA 1.116 46.217 45.100 0.002 0.000 0.767 278 G HN 0.531 nan 8.290 nan 0.000 0.550 279 A N 0.726 123.549 122.820 0.006 0.000 1.933 279 A HA -0.018 4.300 4.320 -0.003 0.000 0.218 279 A C 2.474 180.061 177.584 0.004 0.000 1.175 279 A CA 1.702 53.741 52.037 0.004 0.000 0.628 279 A CB -0.287 18.717 19.000 0.007 0.000 0.814 279 A HN 0.393 nan 8.150 nan 0.000 0.444 280 R N -0.884 119.621 120.500 0.009 0.000 2.066 280 R HA 0.202 4.541 4.340 -0.003 0.000 0.224 280 R C 2.033 178.331 176.300 -0.003 0.000 1.122 280 R CA 1.121 57.224 56.100 0.005 0.000 0.974 280 R CB -0.320 29.988 30.300 0.012 0.000 0.871 280 R HN 0.470 nan 8.270 nan 0.000 0.435 281 L N 0.105 121.325 121.223 -0.005 0.000 2.084 281 L HA 0.046 4.384 4.340 -0.003 0.000 0.202 281 L C 1.041 177.905 176.870 -0.011 0.000 1.074 281 L CA 0.386 55.218 54.840 -0.013 0.000 0.757 281 L CB -0.033 42.014 42.059 -0.019 0.000 0.918 281 L HN 0.305 nan 8.230 nan 0.000 0.444 282 C N -2.055 117.241 119.300 -0.007 0.000 2.787 282 C HA 0.430 4.888 4.460 -0.003 0.000 0.265 282 C C -1.123 173.864 174.990 -0.005 0.000 1.190 282 C CA -1.874 57.140 59.018 -0.006 0.000 1.616 282 C CB -0.219 27.519 27.740 -0.004 0.000 1.732 282 C HN 0.149 nan 8.230 nan 0.000 0.433 283 P HA -0.092 nan 4.420 nan 0.000 0.223 283 P C 1.543 178.839 177.300 -0.006 0.000 1.151 283 P CA 1.510 64.606 63.100 -0.006 0.000 0.787 283 P CB 0.153 31.849 31.700 -0.006 0.000 0.788 284 T N -0.291 114.259 114.554 -0.006 0.000 2.985 284 T HA 0.043 4.391 4.350 -0.003 0.000 0.266 284 T C 0.814 175.511 174.700 -0.004 0.000 1.076 284 T CA 0.310 62.407 62.100 -0.006 0.000 1.135 284 T CB -0.587 68.278 68.868 -0.006 0.000 0.890 284 T HN -0.075 nan 8.240 nan 0.000 0.480 285 V N 1.175 121.088 119.914 -0.003 0.000 2.439 285 V HA 0.551 4.669 4.120 -0.003 0.000 0.282 285 V C -0.406 175.687 176.094 -0.001 0.000 1.039 285 V CA -1.070 61.230 62.300 0.001 0.000 0.913 285 V CB 1.303 33.129 31.823 0.005 0.000 0.983 285 V HN 0.182 nan 8.190 nan 0.000 0.460 286 Q N 3.535 123.336 119.800 0.001 0.000 2.389 286 Q HA 0.413 4.751 4.340 -0.003 0.000 0.244 286 Q C 0.686 176.691 176.000 0.007 0.000 1.056 286 Q CA -0.255 55.547 55.803 -0.002 0.000 0.908 286 Q CB 1.374 30.109 28.738 -0.005 0.000 1.273 286 Q HN 0.808 nan 8.270 nan 0.000 0.471 287 L N 1.670 122.893 121.223 0.000 0.000 2.201 287 L HA -0.170 4.168 4.340 -0.003 0.000 0.212 287 L C 1.928 178.807 176.870 0.015 0.000 1.105 287 L CA 1.105 55.949 54.840 0.008 0.000 0.775 287 L CB -0.068 41.978 42.059 -0.020 0.000 0.913 287 L HN 0.634 nan 8.230 nan 0.000 0.440 288 E N -0.227 119.976 120.200 0.004 0.000 2.418 288 E HA -0.142 4.206 4.350 -0.003 0.000 0.197 288 E C 1.598 178.217 176.600 0.031 0.000 1.026 288 E CA 0.406 56.820 56.400 0.025 0.000 0.862 288 E CB 0.340 30.059 29.700 0.033 0.000 0.799 288 E HN 0.354 nan 8.360 nan 0.000 0.518 289 E N -0.034 120.188 120.200 0.036 0.000 2.460 289 E HA 0.034 4.382 4.350 -0.003 0.000 0.200 289 E C 0.244 176.893 176.600 0.081 0.000 1.011 289 E CA -0.088 56.339 56.400 0.046 0.000 0.912 289 E CB 0.509 30.225 29.700 0.027 0.000 0.953 289 E HN 0.233 nan 8.360 nan 0.000 0.494 290 I N 3.172 123.807 120.570 0.110 0.000 2.668 290 I HA -0.055 4.113 4.170 -0.003 0.000 0.285 290 I C 0.772 177.053 176.117 0.272 0.000 1.168 290 I CA 0.480 61.879 61.300 0.165 0.000 1.424 290 I CB -0.230 37.880 38.000 0.184 0.000 1.377 290 I HN -0.133 nan 8.210 nan 0.000 0.560 291 S N 5.654 121.472 115.700 0.196 0.000 2.537 291 S HA 0.570 5.038 4.470 -0.003 0.000 0.301 291 S C -0.161 174.498 174.600 0.097 0.000 1.092 291 S CA -1.065 57.261 58.200 0.208 0.000 1.048 291 S CB 2.132 65.416 63.200 0.140 0.000 1.053 291 S HN 0.662 nan 8.310 nan 0.000 0.501 292 N N 0.252 118.972 118.700 0.034 0.000 2.374 292 N HA 0.164 4.902 4.740 -0.003 0.000 0.284 292 N C 0.623 176.200 175.510 0.112 0.000 1.280 292 N CA -0.475 52.535 53.050 -0.067 0.000 0.963 292 N CB -0.774 37.575 38.487 -0.230 0.000 1.141 292 N HN 0.791 nan 8.380 nan 0.000 0.565 293 H N -1.812 117.225 119.070 -0.055 0.000 2.489 293 H HA -0.088 4.466 4.556 -0.003 0.000 0.295 293 H C 0.807 176.126 175.328 -0.014 0.000 1.082 293 H CA 0.809 56.839 56.048 -0.030 0.000 1.295 293 H CB 0.352 30.094 29.762 -0.033 0.000 1.380 293 H HN 0.595 nan 8.280 nan 0.000 0.548 294 Q N -0.298 119.571 119.800 0.115 0.000 2.319 294 Q HA 0.114 4.452 4.340 -0.003 0.000 0.202 294 Q C 0.691 176.730 176.000 0.065 0.000 0.896 294 Q CA 0.235 56.080 55.803 0.070 0.000 0.942 294 Q CB 0.925 29.694 28.738 0.051 0.000 1.083 294 Q HN 0.573 nan 8.270 nan 0.000 0.510 295 G N 1.055 109.900 108.800 0.076 0.000 2.212 295 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.255 295 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.255 295 G C -0.434 174.522 174.900 0.093 0.000 1.062 295 G CA 0.023 45.167 45.100 0.074 0.000 0.815 295 G HN 0.269 nan 8.290 nan 0.000 0.497 296 L N 1.297 122.597 121.223 0.128 0.000 2.333 296 L HA 0.561 4.899 4.340 -0.003 0.000 0.280 296 L C 1.100 178.122 176.870 0.253 0.000 1.004 296 L CA -0.642 54.293 54.840 0.158 0.000 0.820 296 L CB 1.893 44.038 42.059 0.145 0.000 1.247 296 L HN 0.348 nan 8.230 nan 0.000 0.416 297 T N -0.692 113.966 114.554 0.174 0.000 2.860 297 T HA 0.183 4.531 4.350 -0.003 0.000 0.299 297 T C -1.909 172.801 174.700 0.017 0.000 1.045 297 T CA -1.533 60.641 62.100 0.124 0.000 1.071 297 T CB 0.940 69.854 68.868 0.078 0.000 0.985 297 T HN 0.326 nan 8.240 nan 0.000 0.537 298 P HA -0.104 nan 4.420 nan 0.000 0.218 298 P C 1.537 178.846 177.300 0.015 0.000 1.146 298 P CA 0.415 63.394 63.100 -0.202 0.000 0.820 298 P CB -0.052 31.565 31.700 -0.138 0.000 0.778 299 L N -0.117 121.137 121.223 0.052 0.000 2.005 299 L HA -0.116 4.222 4.340 -0.003 0.000 0.207 299 L C 2.024 179.036 176.870 0.237 0.000 1.072 299 L CA 2.037 56.948 54.840 0.118 0.000 0.744 299 L CB -0.930 41.165 42.059 0.060 0.000 0.895 299 L HN -0.218 nan 8.230 nan 0.000 0.433 300 K N -0.722 119.779 120.400 0.169 0.000 2.148 300 K HA -0.143 4.175 4.320 -0.003 0.000 0.204 300 K C 2.070 178.738 176.600 0.114 0.000 1.050 300 K CA 1.449 57.828 56.287 0.154 0.000 0.942 300 K CB -0.371 32.200 32.500 0.118 0.000 0.724 300 K HN 0.257 nan 8.250 nan 0.000 0.446 301 L N 1.069 122.362 121.223 0.117 0.000 2.093 301 L HA -0.104 4.234 4.340 -0.003 0.000 0.208 301 L C 2.184 179.103 176.870 0.082 0.000 1.085 301 L CA 1.460 56.363 54.840 0.105 0.000 0.755 301 L CB -0.441 41.709 42.059 0.152 0.000 0.904 301 L HN 0.089 nan 8.230 nan 0.000 0.435 302 A N -0.725 122.165 122.820 0.115 0.000 1.972 302 A HA -0.083 4.235 4.320 -0.003 0.000 0.219 302 A C 2.398 179.976 177.584 -0.009 0.000 1.169 302 A CA 1.622 53.729 52.037 0.117 0.000 0.635 302 A CB -0.919 18.223 19.000 0.236 0.000 0.810 302 A HN 0.533 nan 8.150 nan 0.000 0.446 303 A N -0.283 122.470 122.820 -0.112 0.000 1.930 303 A HA -0.011 4.307 4.320 -0.003 0.000 0.215 303 A C 2.033 179.509 177.584 -0.179 0.000 1.176 303 A CA 1.924 53.734 52.037 -0.379 0.000 0.632 303 A CB -0.339 18.364 19.000 -0.496 0.000 0.819 303 A HN 0.457 nan 8.150 nan 0.000 0.445 304 K N 0.399 120.754 120.400 -0.075 0.000 2.057 304 K HA -0.123 4.195 4.320 -0.003 0.000 0.207 304 K C 1.226 177.806 176.600 -0.034 0.000 1.049 304 K CA 1.690 57.954 56.287 -0.039 0.000 0.931 304 K CB -0.044 32.456 32.500 0.000 0.000 0.714 304 K HN 0.365 nan 8.250 nan 0.000 0.440 305 E N -0.545 119.642 120.200 -0.022 0.000 2.465 305 E HA 0.101 4.449 4.350 -0.003 0.000 0.191 305 E C 0.415 177.004 176.600 -0.018 0.000 1.053 305 E CA 0.621 57.016 56.400 -0.008 0.000 0.869 305 E CB 0.345 30.057 29.700 0.020 0.000 0.977 305 E HN 0.522 nan 8.360 nan 0.000 0.483 306 G N 2.895 111.664 108.800 -0.053 0.000 2.305 306 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.287 306 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.287 306 G C 0.012 174.892 174.900 -0.032 0.000 1.036 306 G CA 0.199 45.262 45.100 -0.061 0.000 0.887 306 G HN 0.042 nan 8.290 nan 0.000 0.505 307 K N 1.327 121.716 120.400 -0.017 0.000 2.231 307 K HA 0.285 4.603 4.320 -0.003 0.000 0.255 307 K C 1.985 178.623 176.600 0.063 0.000 1.108 307 K CA -0.660 55.645 56.287 0.030 0.000 0.997 307 K CB 0.367 32.900 32.500 0.054 0.000 1.549 307 K HN 0.377 nan 8.250 nan 0.000 0.419 308 I N -0.584 120.017 120.570 0.050 0.000 2.091 308 I HA -0.272 3.896 4.170 -0.003 0.000 0.239 308 I C 1.693 177.900 176.117 0.149 0.000 1.061 308 I CA 1.345 62.702 61.300 0.095 0.000 1.317 308 I CB -0.620 37.416 38.000 0.060 0.000 1.031 308 I HN 0.374 nan 8.210 nan 0.000 0.401 309 E N 0.993 121.250 120.200 0.094 0.000 2.051 309 E HA -0.199 4.149 4.350 -0.003 0.000 0.192 309 E C 2.223 178.873 176.600 0.083 0.000 0.991 309 E CA 1.371 57.818 56.400 0.079 0.000 0.799 309 E CB -0.388 29.339 29.700 0.045 0.000 0.748 309 E HN 0.596 nan 8.360 nan 0.000 0.449 310 I N 0.241 120.851 120.570 0.068 0.000 2.315 310 I HA -0.219 3.949 4.170 -0.003 0.000 0.248 310 I C 2.194 178.338 176.117 0.046 0.000 1.117 310 I CA 0.954 62.264 61.300 0.017 0.000 1.404 310 I CB -0.276 37.708 38.000 -0.027 0.000 1.071 310 I HN -0.005 nan 8.210 nan 0.000 0.419 311 F N 1.756 121.688 119.950 -0.030 0.000 2.102 311 F HA -0.212 4.313 4.527 -0.004 0.000 0.298 311 F C 2.685 178.487 175.800 0.002 0.000 1.105 311 F CA 2.127 60.116 58.000 -0.018 0.000 1.239 311 F CB -0.530 38.469 39.000 -0.003 0.000 0.991 311 F HN 0.014 nan 8.300 nan 0.000 0.474 312 R N -0.999 119.558 120.500 0.096 0.000 2.117 312 R HA -0.280 4.058 4.340 -0.003 0.000 0.243 312 R C 2.261 178.536 176.300 -0.043 0.000 1.143 312 R CA 2.161 58.269 56.100 0.012 0.000 0.968 312 R CB -0.748 29.609 30.300 0.095 0.000 0.863 312 R HN 0.520 nan 8.270 nan 0.000 0.444 313 H N -0.054 118.953 119.070 -0.106 0.000 2.372 313 H HA 0.070 4.624 4.556 -0.003 0.000 0.301 313 H C 1.935 177.175 175.328 -0.145 0.000 1.065 313 H CA 1.820 57.803 56.048 -0.109 0.000 1.364 313 H CB -0.042 29.656 29.762 -0.107 0.000 1.406 313 H HN 0.170 nan 8.280 nan 0.000 0.521 314 I N -0.067 120.350 120.570 -0.256 0.000 2.394 314 I HA -0.196 3.972 4.170 -0.003 0.000 0.251 314 I C 2.367 178.318 176.117 -0.277 0.000 1.136 314 I CA 0.808 61.941 61.300 -0.279 0.000 1.425 314 I CB -0.128 37.735 38.000 -0.228 0.000 1.079 314 I HN 0.292 nan 8.210 nan 0.000 0.425 315 L N 0.183 121.195 121.223 -0.352 0.000 2.056 315 L HA -0.246 4.092 4.340 -0.003 0.000 0.207 315 L C 2.642 179.482 176.870 -0.049 0.000 1.078 315 L CA 1.412 56.097 54.840 -0.258 0.000 0.749 315 L CB -0.143 41.649 42.059 -0.444 0.000 0.901 315 L HN 0.207 nan 8.230 nan 0.000 0.433 316 Q N -0.182 119.555 119.800 -0.106 0.000 2.084 316 Q HA -0.239 4.099 4.340 -0.003 0.000 0.202 316 Q C 2.261 178.211 176.000 -0.083 0.000 0.978 316 Q CA 1.598 57.376 55.803 -0.042 0.000 0.844 316 Q CB -0.114 28.576 28.738 -0.080 0.000 0.898 316 Q HN 0.236 nan 8.270 nan 0.000 0.426 317 R N -0.103 120.256 120.500 -0.234 0.000 2.237 317 R HA -0.114 4.224 4.340 -0.003 0.000 0.219 317 R C 1.714 177.911 176.300 -0.171 0.000 1.080 317 R CA 1.162 57.127 56.100 -0.225 0.000 0.995 317 R CB 0.037 30.151 30.300 -0.310 0.000 0.875 317 R HN 0.389 nan 8.270 nan 0.000 0.462 318 E N -0.860 119.214 120.200 -0.210 0.000 2.299 318 E HA -0.031 4.317 4.350 -0.003 0.000 0.193 318 E C -0.418 175.828 176.600 -0.591 0.000 0.998 318 E CA 0.414 56.581 56.400 -0.388 0.000 0.851 318 E CB 0.321 29.737 29.700 -0.472 0.000 0.795 318 E HN 0.053 nan 8.360 nan 0.000 0.492 319 F N 0.000 119.898 119.950 -0.086 0.000 2.286 319 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 319 F CA 0.000 57.962 58.000 -0.064 0.000 1.383 319 F CB 0.000 38.962 39.000 -0.062 0.000 1.145 319 F HN 0.000 nan 8.300 nan 0.000 0.574