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 1xk2_1_B DATA FIRST_RESID 10 DATA SEQUENCE PQDLSEALKE ATKEVHTQAE NAEFMRNFQK GQVTRDGFKL VMASLYHIYV DATA SEQUENCE ALEEEIERNK ESPVFAPVYF PEELHRKAAL EQDLAFWYGP RWQEVIPYTP DATA SEQUENCE AMQRYVKRLH EVGRTEPELL VAHAYTRYLG DLSGGQVLKK IAQKALDLPS DATA SEQUENCE SGEGLAFFTF PNIASATKFK QLYESRMNSL EMTPAVRQRV IEEAKTAFLL DATA SEQUENCE NIQLFEELQE LLTH 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.288 177.300 -0.019 0.000 1.155 10 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 10 P CB 0.000 31.691 31.700 -0.015 0.000 0.726 11 Q N -0.514 119.275 119.800 -0.019 0.000 2.442 11 Q HA 0.118 4.461 4.340 0.005 0.000 0.228 11 Q C -0.503 175.482 176.000 -0.025 0.000 0.902 11 Q CA 0.258 56.049 55.803 -0.020 0.000 0.933 11 Q CB 0.496 29.224 28.738 -0.016 0.000 1.071 11 Q HN 0.341 nan 8.270 nan 0.000 0.562 12 D N 1.476 121.861 120.400 -0.025 0.000 2.390 12 D HA -0.033 4.610 4.640 0.005 0.000 0.249 12 D C 1.066 177.341 176.300 -0.042 0.000 1.144 12 D CA -0.021 53.961 54.000 -0.030 0.000 0.880 12 D CB 1.759 42.544 40.800 -0.024 0.000 1.182 12 D HN 0.156 nan 8.370 nan 0.000 0.451 13 L N 3.761 124.952 121.223 -0.053 0.000 2.042 13 L HA -0.263 4.080 4.340 0.005 0.000 0.210 13 L C 2.231 179.037 176.870 -0.106 0.000 1.076 13 L CA 2.087 56.881 54.840 -0.077 0.000 0.749 13 L CB -0.937 41.074 42.059 -0.080 0.000 0.893 13 L HN 0.480 nan 8.230 nan 0.000 0.432 14 S N -1.415 114.237 115.700 -0.081 0.000 2.382 14 S HA -0.150 4.323 4.470 0.005 0.000 0.228 14 S C 1.734 176.317 174.600 -0.029 0.000 1.027 14 S CA 1.126 59.290 58.200 -0.059 0.000 0.991 14 S CB -0.621 62.591 63.200 0.021 0.000 0.823 14 S HN 0.562 nan 8.310 nan 0.000 0.469 15 E N 1.696 121.883 120.200 -0.021 0.000 2.299 15 E HA 0.257 4.610 4.350 0.005 0.000 0.193 15 E C 2.244 178.829 176.600 -0.025 0.000 0.998 15 E CA 0.907 57.303 56.400 -0.007 0.000 0.851 15 E CB -0.642 29.055 29.700 -0.006 0.000 0.795 15 E HN 0.667 nan 8.360 nan 0.000 0.492 16 A N 1.022 123.813 122.820 -0.049 0.000 1.897 16 A HA -0.046 4.277 4.320 0.005 0.000 0.215 16 A C 2.310 179.854 177.584 -0.067 0.000 1.181 16 A CA 0.698 52.704 52.037 -0.052 0.000 0.620 16 A CB -0.542 18.425 19.000 -0.056 0.000 0.821 16 A HN 0.163 nan 8.150 nan 0.000 0.443 17 L N -0.455 120.696 121.223 -0.120 0.000 2.027 17 L HA -0.181 4.162 4.340 0.005 0.000 0.206 17 L C 2.631 179.486 176.870 -0.025 0.000 1.074 17 L CA 1.887 56.632 54.840 -0.160 0.000 0.745 17 L CB -0.435 41.316 42.059 -0.513 0.000 0.898 17 L HN 0.451 nan 8.230 nan 0.000 0.433 18 K N 0.478 120.900 120.400 0.036 0.000 2.103 18 K HA -0.265 4.058 4.320 0.005 0.000 0.207 18 K C 2.038 178.648 176.600 0.018 0.000 1.048 18 K CA 1.880 58.232 56.287 0.109 0.000 0.930 18 K CB 0.025 32.591 32.500 0.110 0.000 0.716 18 K HN 0.308 nan 8.250 nan 0.000 0.444 19 E N -0.612 119.582 120.200 -0.009 0.000 2.230 19 E HA -0.053 4.301 4.350 0.005 0.000 0.192 19 E C 1.516 178.091 176.600 -0.041 0.000 0.987 19 E CA 0.618 57.002 56.400 -0.027 0.000 0.841 19 E CB 0.045 29.732 29.700 -0.023 0.000 0.783 19 E HN 0.411 nan 8.360 nan 0.000 0.481 20 A N 0.389 123.183 122.820 -0.043 0.000 2.119 20 A HA -0.053 4.271 4.320 0.005 0.000 0.216 20 A C 2.052 179.587 177.584 -0.082 0.000 1.152 20 A CA 1.401 53.408 52.037 -0.050 0.000 0.708 20 A CB -0.272 18.703 19.000 -0.041 0.000 0.805 20 A HN 0.359 nan 8.150 nan 0.000 0.460 21 T N -3.881 110.601 114.554 -0.119 0.000 3.129 21 T HA 0.246 4.599 4.350 0.005 0.000 0.267 21 T C 1.216 175.731 174.700 -0.308 0.000 1.018 21 T CA 0.098 62.023 62.100 -0.292 0.000 0.903 21 T CB 0.062 68.651 68.868 -0.466 0.000 1.067 21 T HN 0.382 nan 8.240 nan 0.000 0.549 22 K N 1.729 122.034 120.400 -0.158 0.000 2.044 22 K HA -0.166 4.157 4.320 0.005 0.000 0.210 22 K C 2.520 179.070 176.600 -0.083 0.000 1.049 22 K CA 1.925 58.142 56.287 -0.117 0.000 0.927 22 K CB -0.046 32.409 32.500 -0.076 0.000 0.713 22 K HN 0.578 nan 8.250 nan 0.000 0.443 23 E N 1.463 121.616 120.200 -0.079 0.000 2.028 23 E HA -0.142 4.211 4.350 0.005 0.000 0.190 23 E C 2.131 178.706 176.600 -0.041 0.000 0.984 23 E CA 1.826 58.201 56.400 -0.042 0.000 0.800 23 E CB -0.932 28.748 29.700 -0.034 0.000 0.758 23 E HN 0.248 nan 8.360 nan 0.000 0.448 24 V N 0.031 119.878 119.914 -0.111 0.000 2.490 24 V HA -0.227 3.897 4.120 0.005 0.000 0.250 24 V C 2.735 178.788 176.094 -0.068 0.000 1.061 24 V CA 2.140 64.383 62.300 -0.094 0.000 1.064 24 V CB -1.232 30.509 31.823 -0.138 0.000 0.670 24 V HN 0.307 nan 8.190 nan 0.000 0.461 25 H N 1.150 120.020 119.070 -0.334 0.000 2.423 25 H HA -0.079 4.480 4.556 0.005 0.000 0.297 25 H C 2.130 177.491 175.328 0.055 0.000 1.075 25 H CA 2.126 58.107 56.048 -0.112 0.000 1.342 25 H CB -0.223 29.424 29.762 -0.192 0.000 1.395 25 H HN 0.510 nan 8.280 nan 0.000 0.530 26 T N 0.756 115.431 114.554 0.203 0.000 2.904 26 T HA -0.075 4.278 4.350 0.005 0.000 0.267 26 T C 2.039 176.811 174.700 0.120 0.000 1.059 26 T CA 1.019 63.222 62.100 0.171 0.000 1.137 26 T CB 0.053 68.978 68.868 0.096 0.000 0.879 26 T HN 0.476 nan 8.240 nan 0.000 0.467 27 Q N 0.722 120.580 119.800 0.097 0.000 2.123 27 Q HA 0.087 4.431 4.340 0.005 0.000 0.199 27 Q C 2.724 178.808 176.000 0.138 0.000 0.966 27 Q CA 1.173 57.035 55.803 0.098 0.000 0.845 27 Q CB -0.282 28.503 28.738 0.079 0.000 0.907 27 Q HN 0.523 nan 8.270 nan 0.000 0.439 28 A N 2.303 125.219 122.820 0.161 0.000 1.865 28 A HA -0.261 4.062 4.320 0.005 0.000 0.217 28 A C 1.956 179.659 177.584 0.198 0.000 1.191 28 A CA 1.851 54.032 52.037 0.240 0.000 0.623 28 A CB -0.616 18.518 19.000 0.224 0.000 0.826 28 A HN 0.556 nan 8.150 nan 0.000 0.444 29 E N -0.472 119.792 120.200 0.107 0.000 2.418 29 E HA -0.088 4.266 4.350 0.005 0.000 0.197 29 E C 1.187 177.834 176.600 0.079 0.000 1.026 29 E CA 1.079 57.527 56.400 0.080 0.000 0.862 29 E CB -0.469 29.296 29.700 0.109 0.000 0.799 29 E HN 0.783 nan 8.360 nan 0.000 0.518 30 N N 0.863 119.621 118.700 0.097 0.000 2.392 30 N HA 0.112 4.855 4.740 0.005 0.000 0.177 30 N C 0.186 175.750 175.510 0.090 0.000 1.066 30 N CA 0.009 53.109 53.050 0.083 0.000 0.895 30 N CB 0.341 38.876 38.487 0.079 0.000 0.988 30 N HN 0.107 nan 8.380 nan 0.000 0.457 31 A N 1.577 124.473 122.820 0.128 0.000 2.567 31 A HA -0.092 4.232 4.320 0.005 0.000 0.240 31 A C 1.244 178.896 177.584 0.114 0.000 1.053 31 A CA 0.089 52.222 52.037 0.161 0.000 0.755 31 A CB 0.146 19.328 19.000 0.302 0.000 0.978 31 A HN 0.364 nan 8.150 nan 0.000 0.507 32 E N 2.111 122.380 120.200 0.115 0.000 2.068 32 E HA -0.285 4.069 4.350 0.005 0.000 0.207 32 E C 1.386 178.035 176.600 0.082 0.000 1.032 32 E CA 2.273 58.726 56.400 0.088 0.000 0.839 32 E CB -0.262 29.493 29.700 0.092 0.000 0.758 32 E HN 0.839 nan 8.360 nan 0.000 0.457 33 F N 0.397 120.337 119.950 -0.015 0.000 2.091 33 F HA -0.237 4.294 4.527 0.005 0.000 0.299 33 F C 2.319 178.046 175.800 -0.122 0.000 1.103 33 F CA 2.108 60.078 58.000 -0.050 0.000 1.228 33 F CB -0.335 38.644 39.000 -0.035 0.000 0.984 33 F HN 0.170 nan 8.300 nan 0.000 0.477 34 M N 0.300 119.884 119.600 -0.027 0.000 2.319 34 M HA -0.071 4.412 4.480 0.005 0.000 0.265 34 M C 2.252 178.521 176.300 -0.052 0.000 1.068 34 M CA 1.372 56.561 55.300 -0.185 0.000 1.118 34 M CB -0.651 31.660 32.600 -0.482 0.000 1.395 34 M HN 0.129 nan 8.290 nan 0.000 0.435 35 R N -0.227 120.258 120.500 -0.024 0.000 2.066 35 R HA -0.104 4.239 4.340 0.005 0.000 0.232 35 R C 1.749 178.043 176.300 -0.009 0.000 1.131 35 R CA 1.986 58.089 56.100 0.004 0.000 0.955 35 R CB -0.519 29.791 30.300 0.016 0.000 0.851 35 R HN 0.568 nan 8.270 nan 0.000 0.432 36 N N -0.516 118.146 118.700 -0.064 0.000 2.289 36 N HA -0.175 4.569 4.740 0.005 0.000 0.184 36 N C 1.451 176.894 175.510 -0.113 0.000 1.016 36 N CA 0.774 53.758 53.050 -0.110 0.000 0.872 36 N CB -0.107 38.269 38.487 -0.185 0.000 0.973 36 N HN 0.123 nan 8.380 nan 0.000 0.433 37 F N 2.062 121.858 119.950 -0.256 0.000 2.206 37 F HA -0.018 4.512 4.527 0.005 0.000 0.298 37 F C 2.285 178.028 175.800 -0.095 0.000 1.090 37 F CA 1.110 58.994 58.000 -0.194 0.000 1.323 37 F CB -0.103 38.791 39.000 -0.176 0.000 1.028 37 F HN -0.008 nan 8.300 nan 0.000 0.492 38 Q N 0.185 120.111 119.800 0.212 0.000 2.016 38 Q HA -0.206 4.137 4.340 0.005 0.000 0.200 38 Q C 2.080 178.124 176.000 0.072 0.000 0.978 38 Q CA 1.717 57.604 55.803 0.140 0.000 0.833 38 Q CB -0.267 28.519 28.738 0.079 0.000 0.895 38 Q HN 0.348 nan 8.270 nan 0.000 0.427 39 K N -0.667 119.748 120.400 0.024 0.000 2.286 39 K HA -0.145 4.179 4.320 0.005 0.000 0.203 39 K C 1.116 177.697 176.600 -0.031 0.000 1.045 39 K CA 0.846 57.127 56.287 -0.009 0.000 0.935 39 K CB -0.106 32.376 32.500 -0.030 0.000 0.737 39 K HN 0.476 nan 8.250 nan 0.000 0.460 40 G N 1.565 110.336 108.800 -0.048 0.000 2.159 40 G HA2 -0.261 3.702 3.960 0.005 0.000 0.227 40 G HA3 -0.261 3.702 3.960 0.005 0.000 0.227 40 G C -0.302 174.483 174.900 -0.191 0.000 0.986 40 G CA 0.128 45.165 45.100 -0.106 0.000 0.651 40 G HN 0.475 nan 8.290 nan 0.000 0.523 41 Q N -0.390 119.294 119.800 -0.193 0.000 2.465 41 Q HA 0.713 5.056 4.340 0.005 0.000 0.237 41 Q C -0.807 175.008 176.000 -0.308 0.000 1.051 41 Q CA -0.797 54.880 55.803 -0.209 0.000 0.874 41 Q CB 2.433 31.086 28.738 -0.141 0.000 1.207 41 Q HN 0.705 nan 8.270 nan 0.000 0.508 42 V N 2.184 121.879 119.914 -0.365 0.000 2.711 42 V HA 0.421 4.545 4.120 0.005 0.000 0.304 42 V C -0.322 175.618 176.094 -0.257 0.000 1.097 42 V CA -0.231 61.824 62.300 -0.407 0.000 0.906 42 V CB 2.377 33.748 31.823 -0.754 0.000 1.015 42 V HN 0.943 nan 8.190 nan 0.000 0.427 43 T N 3.361 117.829 114.554 -0.144 0.000 2.847 43 T HA 0.425 4.779 4.350 0.005 0.000 0.279 43 T C 1.149 175.832 174.700 -0.028 0.000 0.984 43 T CA -0.250 61.808 62.100 -0.071 0.000 0.988 43 T CB 1.032 69.885 68.868 -0.026 0.000 1.040 43 T HN 0.724 nan 8.240 nan 0.000 0.528 44 R N 0.212 120.712 120.500 0.000 0.000 2.096 44 R HA -0.077 4.267 4.340 0.005 0.000 0.235 44 R C 1.869 178.170 176.300 0.001 0.000 1.127 44 R CA 1.640 57.753 56.100 0.021 0.000 0.968 44 R CB -0.325 30.061 30.300 0.143 0.000 0.861 44 R HN 0.676 nan 8.270 nan 0.000 0.440 45 D N -0.334 120.083 120.400 0.029 0.000 2.117 45 D HA -0.098 4.545 4.640 0.005 0.000 0.197 45 D C 1.891 178.244 176.300 0.088 0.000 0.987 45 D CA 1.557 55.583 54.000 0.043 0.000 0.829 45 D CB -0.390 40.445 40.800 0.059 0.000 0.961 45 D HN 0.382 nan 8.370 nan 0.000 0.460 46 G N -0.058 108.819 108.800 0.128 0.000 2.394 46 G HA2 -0.237 3.726 3.960 0.005 0.000 0.215 46 G HA3 -0.237 3.726 3.960 0.005 0.000 0.215 46 G C 1.490 176.565 174.900 0.292 0.000 1.165 46 G CA 0.045 45.306 45.100 0.267 0.000 0.784 46 G HN 0.197 nan 8.290 nan 0.000 0.535 47 F N 1.661 121.615 119.950 0.007 0.000 2.134 47 F HA 0.040 4.570 4.527 0.005 0.000 0.299 47 F C 2.701 178.381 175.800 -0.200 0.000 1.097 47 F CA 1.616 59.577 58.000 -0.065 0.000 1.264 47 F CB 0.006 38.831 39.000 -0.293 0.000 1.001 47 F HN -0.005 nan 8.300 nan 0.000 0.479 48 K N 0.130 120.420 120.400 -0.184 0.000 2.063 48 K HA -0.200 4.123 4.320 0.005 0.000 0.208 48 K C 2.171 178.775 176.600 0.007 0.000 1.048 48 K CA 1.749 57.919 56.287 -0.196 0.000 0.928 48 K CB -0.604 31.786 32.500 -0.183 0.000 0.713 48 K HN 0.358 nan 8.250 nan 0.000 0.442 49 L N 0.646 121.900 121.223 0.050 0.000 2.046 49 L HA -0.185 4.158 4.340 0.005 0.000 0.208 49 L C 2.401 179.261 176.870 -0.017 0.000 1.077 49 L CA 0.790 55.674 54.840 0.073 0.000 0.747 49 L CB -0.309 41.798 42.059 0.080 0.000 0.896 49 L HN -0.007 nan 8.230 nan 0.000 0.432 50 V N -0.397 119.474 119.914 -0.071 0.000 2.343 50 V HA -0.320 3.804 4.120 0.005 0.000 0.247 50 V C 2.534 178.479 176.094 -0.248 0.000 1.051 50 V CA 1.581 63.803 62.300 -0.130 0.000 1.036 50 V CB -0.306 31.484 31.823 -0.055 0.000 0.654 50 V HN 0.372 nan 8.190 nan 0.000 0.451 51 M N -0.527 118.853 119.600 -0.366 0.000 2.175 51 M HA -0.057 4.427 4.480 0.005 0.000 0.264 51 M C 2.414 178.607 176.300 -0.178 0.000 1.063 51 M CA 2.033 57.116 55.300 -0.361 0.000 1.119 51 M CB -1.521 30.854 32.600 -0.374 0.000 1.377 51 M HN 0.392 nan 8.290 nan 0.000 0.415 52 A N 0.063 122.847 122.820 -0.059 0.000 1.902 52 A HA -0.122 4.201 4.320 0.005 0.000 0.217 52 A C 2.507 180.119 177.584 0.048 0.000 1.181 52 A CA 2.142 54.173 52.037 -0.010 0.000 0.623 52 A CB -0.809 18.230 19.000 0.065 0.000 0.818 52 A HN 0.486 nan 8.150 nan 0.000 0.443 53 S N 0.030 115.750 115.700 0.033 0.000 2.359 53 S HA -0.137 4.336 4.470 0.005 0.000 0.224 53 S C 1.831 176.385 174.600 -0.077 0.000 1.035 53 S CA 1.595 59.816 58.200 0.035 0.000 1.018 53 S CB -0.520 62.659 63.200 -0.035 0.000 0.876 53 S HN 0.502 nan 8.310 nan 0.000 0.448 54 L N -0.020 121.100 121.223 -0.172 0.000 2.083 54 L HA -0.148 4.195 4.340 0.005 0.000 0.209 54 L C 2.375 179.183 176.870 -0.103 0.000 1.083 54 L CA 1.526 56.236 54.840 -0.216 0.000 0.752 54 L CB -0.632 41.145 42.059 -0.470 0.000 0.899 54 L HN 0.330 nan 8.230 nan 0.000 0.433 55 Y N 0.532 120.694 120.300 -0.230 0.000 2.097 55 Y HA -0.341 4.212 4.550 0.004 0.000 0.282 55 Y C 2.595 178.387 175.900 -0.180 0.000 1.152 55 Y CA 1.996 59.966 58.100 -0.218 0.000 1.136 55 Y CB -0.566 37.704 38.460 -0.316 0.000 0.975 55 Y HN 0.210 nan 8.280 nan 0.000 0.498 56 H N -0.618 118.312 119.070 -0.233 0.000 2.353 56 H HA -0.129 4.430 4.556 0.006 0.000 0.300 56 H C 2.298 177.412 175.328 -0.356 0.000 1.090 56 H CA 1.978 57.831 56.048 -0.325 0.000 1.327 56 H CB -0.178 29.514 29.762 -0.117 0.000 1.383 56 H HN 0.345 nan 8.280 nan 0.000 0.508 57 I N -0.373 120.028 120.570 -0.281 0.000 2.142 57 I HA -0.299 3.874 4.170 0.005 0.000 0.240 57 I C 1.638 177.464 176.117 -0.486 0.000 1.078 57 I CA 1.275 62.245 61.300 -0.550 0.000 1.343 57 I CB -0.284 37.183 38.000 -0.888 0.000 1.046 57 I HN 0.248 nan 8.210 nan 0.000 0.405 58 Y N 0.283 120.381 120.300 -0.338 0.000 2.293 58 Y HA -0.169 4.385 4.550 0.006 0.000 0.291 58 Y C 2.490 178.265 175.900 -0.209 0.000 1.137 58 Y CA 1.076 59.032 58.100 -0.239 0.000 1.202 58 Y CB -0.556 37.807 38.460 -0.161 0.000 0.990 58 Y HN -0.085 nan 8.280 nan 0.000 0.537 59 V N -0.657 119.149 119.914 -0.180 0.000 2.358 59 V HA -0.322 3.802 4.120 0.005 0.000 0.246 59 V C 2.425 178.451 176.094 -0.113 0.000 1.047 59 V CA 1.742 63.926 62.300 -0.193 0.000 1.035 59 V CB -1.197 30.382 31.823 -0.407 0.000 0.658 59 V HN 0.444 nan 8.190 nan 0.000 0.452 60 A N -0.219 122.481 122.820 -0.200 0.000 1.873 60 A HA -0.154 4.169 4.320 0.005 0.000 0.215 60 A C 2.133 179.544 177.584 -0.289 0.000 1.186 60 A CA 1.902 53.747 52.037 -0.321 0.000 0.616 60 A CB -0.616 18.038 19.000 -0.576 0.000 0.823 60 A HN 0.440 nan 8.150 nan 0.000 0.442 61 L N 0.164 121.225 121.223 -0.271 0.000 2.046 61 L HA -0.142 4.201 4.340 0.005 0.000 0.208 61 L C 2.006 178.856 176.870 -0.033 0.000 1.077 61 L CA 2.483 57.207 54.840 -0.193 0.000 0.747 61 L CB -0.671 41.228 42.059 -0.266 0.000 0.896 61 L HN 0.522 nan 8.230 nan 0.000 0.432 62 E N -0.692 119.538 120.200 0.051 0.000 2.216 62 E HA -0.191 4.162 4.350 0.005 0.000 0.192 62 E C 1.894 178.554 176.600 0.100 0.000 0.988 62 E CA 0.991 57.483 56.400 0.153 0.000 0.834 62 E CB 0.045 29.884 29.700 0.232 0.000 0.772 62 E HN 0.782 nan 8.360 nan 0.000 0.479 63 E N 0.603 120.838 120.200 0.058 0.000 2.216 63 E HA -0.112 4.241 4.350 0.005 0.000 0.192 63 E C 1.531 178.155 176.600 0.040 0.000 0.988 63 E CA 0.540 56.978 56.400 0.065 0.000 0.834 63 E CB 0.080 29.831 29.700 0.086 0.000 0.772 63 E HN 0.047 nan 8.360 nan 0.000 0.479 64 E N 1.117 121.323 120.200 0.009 0.000 2.158 64 E HA -0.005 4.349 4.350 0.005 0.000 0.191 64 E C 2.131 178.655 176.600 -0.126 0.000 0.982 64 E CA 0.480 56.857 56.400 -0.039 0.000 0.823 64 E CB -0.038 29.618 29.700 -0.074 0.000 0.766 64 E HN 0.413 nan 8.360 nan 0.000 0.468 65 I N 1.281 121.773 120.570 -0.130 0.000 2.315 65 I HA -0.213 3.961 4.170 0.005 0.000 0.248 65 I C 2.174 178.243 176.117 -0.080 0.000 1.117 65 I CA 0.947 62.107 61.300 -0.233 0.000 1.404 65 I CB -0.040 37.974 38.000 0.023 0.000 1.071 65 I HN -0.002 nan 8.210 nan 0.000 0.419 66 E N 0.474 120.688 120.200 0.023 0.000 2.106 66 E HA -0.213 4.140 4.350 0.005 0.000 0.192 66 E C 2.144 178.717 176.600 -0.045 0.000 0.984 66 E CA 0.756 57.172 56.400 0.026 0.000 0.806 66 E CB -0.290 29.453 29.700 0.071 0.000 0.750 66 E HN 0.424 nan 8.360 nan 0.000 0.458 67 R N 0.978 121.451 120.500 -0.045 0.000 2.081 67 R HA -0.094 4.250 4.340 0.005 0.000 0.235 67 R C 0.526 176.785 176.300 -0.068 0.000 1.131 67 R CA 1.546 57.618 56.100 -0.046 0.000 0.960 67 R CB 0.001 30.282 30.300 -0.032 0.000 0.856 67 R HN 0.064 nan 8.270 nan 0.000 0.436 68 N N 0.334 118.973 118.700 -0.101 0.000 2.238 68 N HA 0.012 4.755 4.740 0.005 0.000 0.222 68 N C 0.581 176.043 175.510 -0.080 0.000 1.133 68 N CA -0.127 52.873 53.050 -0.083 0.000 0.854 68 N CB 0.813 39.252 38.487 -0.079 0.000 1.041 68 N HN 0.325 nan 8.380 nan 0.000 0.510 69 K N 0.793 121.090 120.400 -0.172 0.000 2.097 69 K HA -0.075 4.248 4.320 0.005 0.000 0.206 69 K C 0.926 177.378 176.600 -0.247 0.000 1.049 69 K CA 1.084 57.171 56.287 -0.335 0.000 0.933 69 K CB 0.028 32.008 32.500 -0.866 0.000 0.717 69 K HN 0.145 nan 8.250 nan 0.000 0.442 70 E N 1.419 121.520 120.200 -0.164 0.000 2.216 70 E HA -0.040 4.313 4.350 0.005 0.000 0.192 70 E C 0.635 177.212 176.600 -0.037 0.000 0.988 70 E CA 0.295 56.637 56.400 -0.096 0.000 0.834 70 E CB 0.015 29.672 29.700 -0.071 0.000 0.772 70 E HN 0.284 nan 8.360 nan 0.000 0.479 71 S N 2.459 118.152 115.700 -0.011 0.000 2.549 71 S HA 0.015 4.488 4.470 0.005 0.000 0.286 71 S C -1.444 173.181 174.600 0.042 0.000 1.314 71 S CA -1.243 56.969 58.200 0.020 0.000 1.062 71 S CB 0.907 64.129 63.200 0.035 0.000 0.865 71 S HN -0.107 nan 8.310 nan 0.000 0.498 72 P HA -0.068 nan 4.420 nan 0.000 0.229 72 P C 1.230 178.553 177.300 0.038 0.000 1.150 72 P CA 0.892 64.005 63.100 0.021 0.000 0.765 72 P CB -0.376 31.331 31.700 0.011 0.000 0.783 73 V N -6.912 113.047 119.914 0.076 0.000 3.406 73 V HA 0.149 4.273 4.120 0.005 0.000 0.263 73 V C 1.672 177.879 176.094 0.188 0.000 1.172 73 V CA 0.771 63.135 62.300 0.106 0.000 1.140 73 V CB -1.190 30.703 31.823 0.117 0.000 0.784 73 V HN -0.081 nan 8.190 nan 0.000 0.467 74 F N 0.318 120.281 119.950 0.022 0.000 2.570 74 F HA 0.620 5.150 4.527 0.005 0.000 0.290 74 F C 2.356 178.187 175.800 0.051 0.000 0.910 74 F CA 0.486 58.520 58.000 0.056 0.000 1.119 74 F CB 0.054 39.098 39.000 0.073 0.000 0.922 74 F HN 0.077 nan 8.300 nan 0.000 0.703 75 A N 1.633 124.516 122.820 0.104 0.000 1.923 75 A HA -0.280 4.044 4.320 0.005 0.000 0.222 75 A C -0.394 177.152 177.584 -0.065 0.000 1.258 75 A CA 2.791 54.842 52.037 0.022 0.000 0.670 75 A CB -2.303 16.691 19.000 -0.009 0.000 0.834 75 A HN 0.362 nan 8.150 nan 0.000 0.470 76 P HA -0.110 nan 4.420 nan 0.000 0.218 76 P C 0.964 178.134 177.300 -0.216 0.000 1.146 76 P CA 1.877 64.888 63.100 -0.148 0.000 0.813 76 P CB -0.156 31.470 31.700 -0.124 0.000 0.778 77 V N -6.243 113.478 119.914 -0.322 0.000 3.043 77 V HA 0.254 4.377 4.120 0.005 0.000 0.357 77 V C -0.066 175.968 176.094 -0.100 0.000 1.372 77 V CA -0.847 61.281 62.300 -0.287 0.000 1.214 77 V CB -1.449 30.016 31.823 -0.598 0.000 1.224 77 V HN -0.069 nan 8.190 nan 0.000 0.507 78 Y N 1.753 121.862 120.300 -0.318 0.000 2.504 78 Y HA 0.655 5.208 4.550 0.004 0.000 0.351 78 Y C -0.690 175.044 175.900 -0.277 0.000 0.988 78 Y CA -1.932 56.133 58.100 -0.058 0.000 1.239 78 Y CB 0.713 39.191 38.460 0.029 0.000 1.128 78 Y HN 0.283 nan 8.280 nan 0.000 0.525 79 F N 8.960 128.833 119.950 -0.129 0.000 2.584 79 F HA 0.313 4.843 4.527 0.005 0.000 0.328 79 F C -1.622 174.020 175.800 -0.264 0.000 1.407 79 F CA -1.896 56.023 58.000 -0.135 0.000 1.145 79 F CB 0.732 39.838 39.000 0.176 0.000 1.440 79 F HN 0.406 nan 8.300 nan 0.000 0.580 80 P HA -0.232 nan 4.420 nan 0.000 0.213 80 P C 1.227 178.516 177.300 -0.018 0.000 1.170 80 P CA 1.845 64.787 63.100 -0.263 0.000 0.902 80 P CB 0.519 31.973 31.700 -0.410 0.000 0.789 81 E N 0.275 120.467 120.200 -0.012 0.000 2.077 81 E HA -0.176 4.177 4.350 0.005 0.000 0.193 81 E C 2.038 178.737 176.600 0.164 0.000 0.989 81 E CA 1.279 57.739 56.400 0.100 0.000 0.800 81 E CB -0.596 29.135 29.700 0.051 0.000 0.746 81 E HN 0.418 nan 8.360 nan 0.000 0.452 82 E N 0.110 120.353 120.200 0.071 0.000 2.208 82 E HA -0.024 4.329 4.350 0.005 0.000 0.193 82 E C 1.926 178.428 176.600 -0.163 0.000 0.988 82 E CA 0.627 56.962 56.400 -0.108 0.000 0.828 82 E CB 0.087 29.621 29.700 -0.277 0.000 0.763 82 E HN 0.182 nan 8.360 nan 0.000 0.478 83 L N 0.149 121.316 121.223 -0.092 0.000 2.717 83 L HA 0.122 4.465 4.340 0.005 0.000 0.239 83 L C 0.633 177.543 176.870 0.067 0.000 1.086 83 L CA -0.357 54.422 54.840 -0.101 0.000 0.897 83 L CB -0.128 41.526 42.059 -0.675 0.000 1.214 83 L HN 0.275 nan 8.230 nan 0.000 0.508 84 H N 1.161 120.235 119.070 0.005 0.000 3.140 84 H HA 0.005 4.564 4.556 0.006 0.000 0.316 84 H C 0.103 175.400 175.328 -0.051 0.000 0.986 84 H CA 0.296 56.388 56.048 0.073 0.000 1.397 84 H CB 0.765 30.557 29.762 0.050 0.000 1.377 84 H HN 0.122 nan 8.280 nan 0.000 0.585 85 R N 3.164 123.576 120.500 -0.146 0.000 2.394 85 R HA 0.026 4.369 4.340 0.005 0.000 0.220 85 R C 2.137 178.301 176.300 -0.227 0.000 0.887 85 R CA 0.082 55.922 56.100 -0.433 0.000 1.034 85 R CB -0.080 29.685 30.300 -0.891 0.000 1.179 85 R HN 0.688 nan 8.270 nan 0.000 0.561 86 K N 1.497 121.879 120.400 -0.030 0.000 2.015 86 K HA -0.171 4.152 4.320 0.005 0.000 0.216 86 K C 1.889 178.538 176.600 0.082 0.000 1.052 86 K CA 2.038 58.365 56.287 0.067 0.000 0.937 86 K CB -0.086 32.493 32.500 0.131 0.000 0.719 86 K HN 0.077 nan 8.250 nan 0.000 0.446 87 A N 0.847 123.728 122.820 0.102 0.000 1.917 87 A HA -0.182 4.141 4.320 0.005 0.000 0.219 87 A C 2.335 179.908 177.584 -0.019 0.000 1.182 87 A CA 2.265 54.350 52.037 0.080 0.000 0.633 87 A CB -0.920 18.168 19.000 0.147 0.000 0.819 87 A HN 0.566 nan 8.150 nan 0.000 0.448 88 A N -0.658 122.099 122.820 -0.106 0.000 1.933 88 A HA 0.010 4.333 4.320 0.005 0.000 0.218 88 A C 2.147 179.683 177.584 -0.081 0.000 1.175 88 A CA 1.462 53.420 52.037 -0.131 0.000 0.628 88 A CB -0.506 18.344 19.000 -0.251 0.000 0.814 88 A HN 0.478 nan 8.150 nan 0.000 0.444 89 L N -0.783 120.400 121.223 -0.067 0.000 2.156 89 L HA -0.138 4.205 4.340 0.005 0.000 0.208 89 L C 2.491 179.216 176.870 -0.241 0.000 1.095 89 L CA 1.162 55.953 54.840 -0.082 0.000 0.770 89 L CB -0.432 41.612 42.059 -0.024 0.000 0.914 89 L HN 0.471 nan 8.230 nan 0.000 0.439 90 E N -0.487 119.576 120.200 -0.230 0.000 2.072 90 E HA -0.221 4.133 4.350 0.005 0.000 0.191 90 E C 2.211 178.508 176.600 -0.504 0.000 0.985 90 E CA 0.773 56.852 56.400 -0.535 0.000 0.801 90 E CB -0.031 29.629 29.700 -0.067 0.000 0.750 90 E HN 0.436 nan 8.360 nan 0.000 0.452 91 Q N 0.945 120.617 119.800 -0.213 0.000 2.061 91 Q HA -0.182 4.162 4.340 0.005 0.000 0.204 91 Q C 1.785 177.716 176.000 -0.115 0.000 0.984 91 Q CA 1.291 57.016 55.803 -0.130 0.000 0.846 91 Q CB -0.275 28.423 28.738 -0.065 0.000 0.902 91 Q HN 0.347 nan 8.270 nan 0.000 0.421 92 D N 0.366 120.731 120.400 -0.058 0.000 2.144 92 D HA -0.072 4.572 4.640 0.005 0.000 0.200 92 D C 2.108 178.540 176.300 0.219 0.000 0.978 92 D CA 0.598 54.691 54.000 0.155 0.000 0.833 92 D CB -0.076 40.912 40.800 0.314 0.000 0.961 92 D HN 0.206 nan 8.370 nan 0.000 0.470 93 L N 0.644 121.767 121.223 -0.167 0.000 2.217 93 L HA -0.049 4.294 4.340 0.005 0.000 0.211 93 L C 2.423 179.128 176.870 -0.275 0.000 1.107 93 L CA 0.607 55.316 54.840 -0.219 0.000 0.783 93 L CB -0.264 41.316 42.059 -0.799 0.000 0.919 93 L HN -0.036 nan 8.230 nan 0.000 0.442 94 A N -0.345 122.156 122.820 -0.533 0.000 2.014 94 A HA -0.214 4.109 4.320 0.005 0.000 0.218 94 A C 2.072 179.696 177.584 0.067 0.000 1.163 94 A CA 1.100 53.039 52.037 -0.165 0.000 0.652 94 A CB -0.487 18.469 19.000 -0.074 0.000 0.808 94 A HN 0.426 nan 8.150 nan 0.000 0.449 95 F N -1.303 118.597 119.950 -0.083 0.000 2.179 95 F HA 0.015 4.545 4.527 0.005 0.000 0.292 95 F C 1.810 177.536 175.800 -0.124 0.000 1.089 95 F CA 1.053 58.966 58.000 -0.145 0.000 1.295 95 F CB -0.437 38.388 39.000 -0.291 0.000 1.041 95 F HN 0.309 nan 8.300 nan 0.000 0.487 96 W N -1.382 119.883 121.300 -0.058 0.000 2.519 96 W HA -0.099 4.564 4.660 0.005 0.000 0.266 96 W C 1.239 177.587 176.519 -0.286 0.000 1.253 96 W CA 0.894 58.117 57.345 -0.202 0.000 1.274 96 W CB -0.240 29.269 29.460 0.081 0.000 1.114 96 W HN 0.093 nan 8.180 nan 0.000 0.596 97 Y N -0.988 119.387 120.300 0.126 0.000 2.432 97 Y HA 0.406 4.960 4.550 0.005 0.000 0.252 97 Y C 1.281 177.245 175.900 0.106 0.000 1.097 97 Y CA 0.356 58.538 58.100 0.135 0.000 1.250 97 Y CB 0.537 39.128 38.460 0.218 0.000 1.245 97 Y HN -0.146 nan 8.280 nan 0.000 0.522 98 G N 1.093 110.018 108.800 0.208 0.000 2.661 98 G HA2 -0.181 3.782 3.960 0.005 0.000 0.685 98 G HA3 -0.181 3.782 3.960 0.005 0.000 0.685 98 G C -1.979 173.087 174.900 0.276 0.000 1.298 98 G CA -0.519 44.677 45.100 0.160 0.000 0.855 98 G HN -0.041 nan 8.290 nan 0.000 0.560 99 P HA -0.138 nan 4.420 nan 0.000 0.218 99 P C 1.135 178.512 177.300 0.127 0.000 1.146 99 P CA 1.220 64.439 63.100 0.198 0.000 0.813 99 P CB 0.074 31.836 31.700 0.103 0.000 0.778 100 R N -0.422 120.128 120.500 0.082 0.000 2.426 100 R HA 0.057 4.400 4.340 0.005 0.000 0.263 100 R C 2.044 178.288 176.300 -0.093 0.000 0.961 100 R CA -0.162 55.907 56.100 -0.053 0.000 1.086 100 R CB -0.948 29.343 30.300 -0.015 0.000 1.186 100 R HN 0.499 nan 8.270 nan 0.000 0.537 101 W N 1.129 122.425 121.300 -0.008 0.000 2.290 101 W HA -0.308 4.354 4.660 0.003 0.000 0.318 101 W C 1.106 177.505 176.519 -0.200 0.000 1.248 101 W CA 1.003 58.302 57.345 -0.078 0.000 1.263 101 W CB -1.006 28.409 29.460 -0.075 0.000 1.147 101 W HN 0.197 nan 8.180 nan 0.000 0.494 102 Q N 0.935 120.023 119.800 -1.186 0.000 2.234 102 Q HA -0.206 4.137 4.340 0.005 0.000 0.206 102 Q C 2.072 177.809 176.000 -0.439 0.000 0.980 102 Q CA 2.329 57.483 55.803 -1.080 0.000 0.869 102 Q CB -0.122 27.763 28.738 -1.422 0.000 0.912 102 Q HN 0.514 nan 8.270 nan 0.000 0.436 103 E N -1.057 118.952 120.200 -0.318 0.000 2.385 103 E HA -0.072 4.281 4.350 0.005 0.000 0.194 103 E C 1.575 178.132 176.600 -0.071 0.000 1.013 103 E CA 0.925 57.231 56.400 -0.157 0.000 0.866 103 E CB 0.643 30.269 29.700 -0.123 0.000 0.832 103 E HN 0.338 nan 8.360 nan 0.000 0.500 104 V N -0.851 119.030 119.914 -0.056 0.000 3.604 104 V HA 0.225 4.348 4.120 0.005 0.000 0.277 104 V C 0.870 176.959 176.094 -0.008 0.000 1.399 104 V CA -0.511 61.801 62.300 0.021 0.000 1.034 104 V CB -0.572 31.317 31.823 0.109 0.000 0.824 104 V HN 0.108 nan 8.190 nan 0.000 0.439 105 I N 0.917 121.379 120.570 -0.180 0.000 2.813 105 I HA 0.426 4.599 4.170 0.005 0.000 0.287 105 I C -1.604 174.523 176.117 0.017 0.000 1.196 105 I CA -1.529 59.575 61.300 -0.326 0.000 1.421 105 I CB -0.103 37.638 38.000 -0.432 0.000 1.365 105 I HN 0.063 nan 8.210 nan 0.000 0.591 106 P HA 0.139 nan 4.420 nan 0.000 0.276 106 P C -1.513 175.971 177.300 0.306 0.000 1.252 106 P CA -0.001 63.210 63.100 0.185 0.000 0.802 106 P CB 0.819 32.620 31.700 0.168 0.000 1.035 107 Y N 1.099 121.416 120.300 0.027 0.000 2.475 107 Y HA 0.268 4.822 4.550 0.007 0.000 0.343 107 Y C -0.263 175.583 175.900 -0.089 0.000 1.068 107 Y CA -0.802 57.217 58.100 -0.136 0.000 1.307 107 Y CB 0.284 38.605 38.460 -0.231 0.000 1.097 107 Y HN 0.414 nan 8.280 nan 0.000 0.530 108 T N 2.413 116.885 114.554 -0.137 0.000 2.881 108 T HA 0.414 4.768 4.350 0.005 0.000 0.278 108 T C -2.040 172.461 174.700 -0.332 0.000 0.982 108 T CA -2.035 59.953 62.100 -0.186 0.000 0.989 108 T CB 1.913 70.738 68.868 -0.073 0.000 1.058 108 T HN 0.265 nan 8.240 nan 0.000 0.529 109 P HA -0.041 nan 4.420 nan 0.000 0.215 109 P C 1.609 178.801 177.300 -0.179 0.000 1.153 109 P CA 1.590 64.557 63.100 -0.221 0.000 0.853 109 P CB -0.287 31.331 31.700 -0.136 0.000 0.788 110 A N -1.261 121.482 122.820 -0.128 0.000 1.969 110 A HA -0.157 4.166 4.320 0.005 0.000 0.218 110 A C 2.125 179.674 177.584 -0.058 0.000 1.169 110 A CA 1.588 53.572 52.037 -0.088 0.000 0.635 110 A CB -1.318 17.636 19.000 -0.077 0.000 0.810 110 A HN 0.118 nan 8.150 nan 0.000 0.445 111 M N -1.293 118.257 119.600 -0.083 0.000 2.175 111 M HA -0.166 4.318 4.480 0.005 0.000 0.264 111 M C 2.463 178.754 176.300 -0.015 0.000 1.063 111 M CA 1.716 57.010 55.300 -0.010 0.000 1.119 111 M CB -0.336 32.291 32.600 0.045 0.000 1.377 111 M HN 0.572 nan 8.290 nan 0.000 0.415 112 Q N 0.673 120.318 119.800 -0.259 0.000 2.119 112 Q HA -0.144 4.199 4.340 0.005 0.000 0.201 112 Q C 2.063 178.033 176.000 -0.051 0.000 0.972 112 Q CA 1.350 57.004 55.803 -0.248 0.000 0.847 112 Q CB 0.130 28.555 28.738 -0.522 0.000 0.903 112 Q HN 0.470 nan 8.270 nan 0.000 0.433 113 R N -0.761 119.706 120.500 -0.056 0.000 2.081 113 R HA -0.170 4.173 4.340 0.005 0.000 0.235 113 R C 2.204 178.525 176.300 0.035 0.000 1.131 113 R CA 1.342 57.428 56.100 -0.024 0.000 0.960 113 R CB -0.453 29.815 30.300 -0.053 0.000 0.856 113 R HN 0.315 nan 8.270 nan 0.000 0.436 114 Y N 1.410 121.652 120.300 -0.096 0.000 2.145 114 Y HA -0.192 4.362 4.550 0.006 0.000 0.286 114 Y C 2.269 178.088 175.900 -0.136 0.000 1.145 114 Y CA 0.817 58.849 58.100 -0.112 0.000 1.148 114 Y CB -0.516 37.867 38.460 -0.129 0.000 0.981 114 Y HN -0.248 nan 8.280 nan 0.000 0.507 115 V N 0.550 120.522 119.914 0.097 0.000 2.407 115 V HA -0.314 3.809 4.120 0.005 0.000 0.248 115 V C 2.431 178.512 176.094 -0.021 0.000 1.055 115 V CA 2.285 64.566 62.300 -0.031 0.000 1.049 115 V CB -0.641 31.237 31.823 0.091 0.000 0.662 115 V HN 0.334 nan 8.190 nan 0.000 0.455 116 K N 0.297 120.736 120.400 0.065 0.000 2.026 116 K HA -0.254 4.069 4.320 0.005 0.000 0.208 116 K C 2.337 178.954 176.600 0.028 0.000 1.048 116 K CA 1.772 58.106 56.287 0.078 0.000 0.929 116 K CB -0.177 32.352 32.500 0.048 0.000 0.713 116 K HN 0.212 nan 8.250 nan 0.000 0.439 117 R N 1.091 121.586 120.500 -0.009 0.000 2.096 117 R HA -0.019 4.325 4.340 0.005 0.000 0.235 117 R C 2.084 178.304 176.300 -0.133 0.000 1.127 117 R CA 1.352 57.427 56.100 -0.042 0.000 0.968 117 R CB -0.638 29.641 30.300 -0.034 0.000 0.861 117 R HN 0.316 nan 8.270 nan 0.000 0.440 118 L N -0.554 120.537 121.223 -0.221 0.000 2.017 118 L HA -0.223 4.121 4.340 0.005 0.000 0.208 118 L C 2.408 179.127 176.870 -0.251 0.000 1.073 118 L CA 1.534 56.150 54.840 -0.373 0.000 0.745 118 L CB -0.664 41.132 42.059 -0.439 0.000 0.894 118 L HN 0.350 nan 8.230 nan 0.000 0.432 119 H N -0.675 118.339 119.070 -0.093 0.000 2.423 119 H HA -0.144 4.415 4.556 0.005 0.000 0.297 119 H C 2.141 177.436 175.328 -0.053 0.000 1.075 119 H CA 1.269 57.277 56.048 -0.067 0.000 1.342 119 H CB 0.045 29.780 29.762 -0.046 0.000 1.395 119 H HN 0.434 nan 8.280 nan 0.000 0.530 120 E N 0.403 120.644 120.200 0.068 0.000 2.031 120 E HA -0.117 4.237 4.350 0.005 0.000 0.193 120 E C 2.311 178.920 176.600 0.016 0.000 0.994 120 E CA 1.121 57.541 56.400 0.034 0.000 0.800 120 E CB 0.218 29.930 29.700 0.020 0.000 0.752 120 E HN 0.080 nan 8.360 nan 0.000 0.447 121 V N 0.246 120.154 119.914 -0.010 0.000 2.358 121 V HA -0.180 3.944 4.120 0.005 0.000 0.246 121 V C 2.301 178.395 176.094 -0.000 0.000 1.047 121 V CA 1.890 64.192 62.300 0.004 0.000 1.035 121 V CB -0.754 31.071 31.823 0.003 0.000 0.658 121 V HN 0.490 nan 8.190 nan 0.000 0.452 122 G N -0.505 108.282 108.800 -0.023 0.000 2.432 122 G HA2 -0.220 3.744 3.960 0.005 0.000 0.219 122 G HA3 -0.220 3.744 3.960 0.005 0.000 0.219 122 G C 1.787 176.687 174.900 0.000 0.000 1.135 122 G CA 0.597 45.684 45.100 -0.023 0.000 0.767 122 G HN 0.446 nan 8.290 nan 0.000 0.550 123 R N -0.639 119.871 120.500 0.017 0.000 2.140 123 R HA 0.092 4.435 4.340 0.005 0.000 0.213 123 R C 2.691 178.996 176.300 0.008 0.000 1.059 123 R CA 1.505 57.612 56.100 0.011 0.000 1.000 123 R CB 0.040 30.347 30.300 0.013 0.000 0.910 123 R HN 0.486 nan 8.270 nan 0.000 0.455 124 T N -2.113 112.449 114.554 0.013 0.000 2.964 124 T HA 0.063 4.417 4.350 0.005 0.000 0.249 124 T C 0.548 175.259 174.700 0.019 0.000 1.000 124 T CA -0.220 61.888 62.100 0.014 0.000 0.992 124 T CB 0.449 69.325 68.868 0.013 0.000 1.087 124 T HN 0.256 nan 8.240 nan 0.000 0.489 125 E N 1.070 121.285 120.200 0.026 0.000 4.129 125 E HA 0.297 4.651 4.350 0.005 0.000 0.222 125 E C -2.478 174.151 176.600 0.049 0.000 1.179 125 E CA -1.760 54.662 56.400 0.036 0.000 1.334 125 E CB 1.242 30.966 29.700 0.041 0.000 1.202 125 E HN 0.211 nan 8.360 nan 0.000 0.428 126 P HA -0.291 nan 4.420 nan 0.000 0.218 126 P C 1.434 178.792 177.300 0.097 0.000 1.150 126 P CA 1.510 64.638 63.100 0.045 0.000 0.841 126 P CB 0.073 31.790 31.700 0.029 0.000 0.784 127 E N -0.062 120.192 120.200 0.091 0.000 2.396 127 E HA -0.163 4.191 4.350 0.005 0.000 0.200 127 E C 1.528 178.205 176.600 0.128 0.000 1.023 127 E CA 1.077 57.542 56.400 0.107 0.000 0.857 127 E CB -1.060 28.682 29.700 0.070 0.000 0.775 127 E HN 0.348 nan 8.360 nan 0.000 0.525 128 L N -0.209 121.093 121.223 0.133 0.000 2.463 128 L HA 0.063 4.407 4.340 0.005 0.000 0.219 128 L C 2.297 179.312 176.870 0.241 0.000 1.088 128 L CA -0.163 54.771 54.840 0.156 0.000 0.849 128 L CB -0.218 41.924 42.059 0.138 0.000 1.012 128 L HN 0.061 nan 8.230 nan 0.000 0.468 129 L N 0.356 121.722 121.223 0.239 0.000 2.103 129 L HA -0.238 4.105 4.340 0.005 0.000 0.215 129 L C 2.465 179.618 176.870 0.472 0.000 1.080 129 L CA 1.646 56.648 54.840 0.269 0.000 0.764 129 L CB -0.516 41.575 42.059 0.053 0.000 0.890 129 L HN 0.105 nan 8.230 nan 0.000 0.435 130 V N -0.722 119.510 119.914 0.531 0.000 2.720 130 V HA -0.223 3.901 4.120 0.005 0.000 0.256 130 V C 2.418 178.738 176.094 0.378 0.000 1.082 130 V CA 1.622 64.229 62.300 0.512 0.000 1.101 130 V CB -0.489 31.489 31.823 0.258 0.000 0.693 130 V HN 0.549 nan 8.190 nan 0.000 0.479 131 A N -1.417 121.565 122.820 0.270 0.000 1.929 131 A HA -0.146 4.178 4.320 0.005 0.000 0.216 131 A C 2.088 179.762 177.584 0.151 0.000 1.176 131 A CA 1.530 53.657 52.037 0.150 0.000 0.628 131 A CB -0.723 18.294 19.000 0.028 0.000 0.816 131 A HN 0.744 nan 8.150 nan 0.000 0.444 132 H N -0.761 118.449 119.070 0.233 0.000 2.372 132 H HA 0.096 4.655 4.556 0.006 0.000 0.301 132 H C 2.588 178.031 175.328 0.192 0.000 1.065 132 H CA 1.170 57.316 56.048 0.164 0.000 1.364 132 H CB -0.215 29.605 29.762 0.095 0.000 1.406 132 H HN 0.520 nan 8.280 nan 0.000 0.521 133 A N 1.115 124.224 122.820 0.481 0.000 1.902 133 A HA -0.241 4.082 4.320 0.005 0.000 0.217 133 A C 2.287 180.218 177.584 0.578 0.000 1.181 133 A CA 1.655 54.058 52.037 0.610 0.000 0.623 133 A CB -1.102 18.495 19.000 0.997 0.000 0.818 133 A HN 0.517 nan 8.150 nan 0.000 0.443 134 Y N 1.274 121.837 120.300 0.437 0.000 2.070 134 Y HA -0.228 4.326 4.550 0.005 0.000 0.280 134 Y C 2.595 178.629 175.900 0.222 0.000 1.148 134 Y CA 2.595 60.922 58.100 0.380 0.000 1.125 134 Y CB -0.910 37.738 38.460 0.313 0.000 0.975 134 Y HN 0.290 nan 8.280 nan 0.000 0.492 135 T N 1.701 116.340 114.554 0.142 0.000 2.607 135 T HA -0.201 4.152 4.350 0.005 0.000 0.267 135 T C 1.944 176.541 174.700 -0.173 0.000 1.049 135 T CA 1.718 63.745 62.100 -0.121 0.000 1.162 135 T CB -0.259 68.513 68.868 -0.161 0.000 0.863 135 T HN 0.257 nan 8.240 nan 0.000 0.424 136 R N -0.079 120.350 120.500 -0.118 0.000 2.092 136 R HA -0.032 4.311 4.340 0.005 0.000 0.226 136 R C 2.376 178.690 176.300 0.022 0.000 1.140 136 R CA 1.540 57.547 56.100 -0.155 0.000 0.910 136 R CB -1.109 28.908 30.300 -0.471 0.000 0.822 136 R HN 0.430 nan 8.270 nan 0.000 0.433 137 Y N 1.549 121.938 120.300 0.148 0.000 1.993 137 Y HA -0.230 4.323 4.550 0.005 0.000 0.267 137 Y C 2.562 178.382 175.900 -0.133 0.000 1.155 137 Y CA 1.507 59.656 58.100 0.082 0.000 1.105 137 Y CB -1.110 37.356 38.460 0.009 0.000 0.960 137 Y HN 0.026 nan 8.280 nan 0.000 0.486 138 L N -0.884 120.315 121.223 -0.040 0.000 2.127 138 L HA -0.181 4.162 4.340 0.005 0.000 0.211 138 L C 2.610 179.415 176.870 -0.108 0.000 1.089 138 L CA 1.244 55.991 54.840 -0.155 0.000 0.757 138 L CB -1.252 40.676 42.059 -0.219 0.000 0.899 138 L HN 0.392 nan 8.230 nan 0.000 0.434 139 G N -0.188 108.560 108.800 -0.086 0.000 2.414 139 G HA2 -0.228 3.735 3.960 0.005 0.000 0.215 139 G HA3 -0.228 3.735 3.960 0.005 0.000 0.215 139 G C 1.144 176.088 174.900 0.074 0.000 1.188 139 G CA 0.750 45.851 45.100 0.002 0.000 0.783 139 G HN 0.288 nan 8.290 nan 0.000 0.537 140 D N -0.022 120.452 120.400 0.123 0.000 2.219 140 D HA -0.049 4.594 4.640 0.005 0.000 0.205 140 D C 2.342 178.722 176.300 0.133 0.000 0.970 140 D CA 0.313 54.433 54.000 0.200 0.000 0.851 140 D CB -0.062 40.952 40.800 0.356 0.000 0.943 140 D HN 0.246 nan 8.370 nan 0.000 0.488 141 L N 1.065 122.265 121.223 -0.038 0.000 2.044 141 L HA -0.130 4.213 4.340 0.005 0.000 0.205 141 L C 2.299 179.124 176.870 -0.075 0.000 1.075 141 L CA 1.729 56.426 54.840 -0.238 0.000 0.747 141 L CB -0.784 40.942 42.059 -0.554 0.000 0.903 141 L HN 0.011 nan 8.230 nan 0.000 0.435 142 S N -1.338 114.343 115.700 -0.032 0.000 2.368 142 S HA -0.028 4.445 4.470 0.005 0.000 0.224 142 S C 1.947 176.585 174.600 0.063 0.000 1.029 142 S CA 0.735 58.944 58.200 0.014 0.000 0.988 142 S CB -1.304 61.910 63.200 0.024 0.000 0.838 142 S HN 0.445 nan 8.310 nan 0.000 0.462 143 G N 0.602 109.462 108.800 0.100 0.000 2.777 143 G HA2 0.359 4.323 3.960 0.005 0.000 0.211 143 G HA3 0.359 4.323 3.960 0.005 0.000 0.211 143 G C 1.291 176.291 174.900 0.167 0.000 1.149 143 G CA 0.300 45.477 45.100 0.129 0.000 0.785 143 G HN 0.620 nan 8.290 nan 0.000 0.536 144 G N 0.998 109.910 108.800 0.187 0.000 2.574 144 G HA2 -0.310 3.653 3.960 0.005 0.000 0.220 144 G HA3 -0.310 3.653 3.960 0.005 0.000 0.220 144 G C 1.759 176.825 174.900 0.277 0.000 1.173 144 G CA 1.144 46.415 45.100 0.285 0.000 0.772 144 G HN 0.373 nan 8.290 nan 0.000 0.585 145 Q N 0.019 119.915 119.800 0.160 0.000 2.167 145 Q HA -0.012 4.331 4.340 0.005 0.000 0.202 145 Q C 2.981 179.027 176.000 0.077 0.000 0.970 145 Q CA 0.909 56.777 55.803 0.109 0.000 0.855 145 Q CB -0.628 28.153 28.738 0.071 0.000 0.911 145 Q HN 0.462 nan 8.270 nan 0.000 0.438 146 V N 0.969 120.935 119.914 0.086 0.000 2.283 146 V HA -0.209 3.914 4.120 0.005 0.000 0.243 146 V C 2.434 178.568 176.094 0.066 0.000 1.039 146 V CA 1.233 63.574 62.300 0.068 0.000 1.016 146 V CB -0.678 31.190 31.823 0.076 0.000 0.650 146 V HN 0.241 nan 8.190 nan 0.000 0.449 147 L N 0.105 121.382 121.223 0.090 0.000 2.079 147 L HA -0.254 4.089 4.340 0.005 0.000 0.210 147 L C 2.596 179.403 176.870 -0.105 0.000 1.081 147 L CA 2.037 56.925 54.840 0.080 0.000 0.752 147 L CB -0.639 41.491 42.059 0.119 0.000 0.896 147 L HN 0.378 nan 8.230 nan 0.000 0.433 148 K N 0.900 121.156 120.400 -0.239 0.000 2.002 148 K HA -0.256 4.067 4.320 0.005 0.000 0.209 148 K C 2.272 178.769 176.600 -0.173 0.000 1.048 148 K CA 1.677 57.731 56.287 -0.389 0.000 0.930 148 K CB -0.081 32.337 32.500 -0.137 0.000 0.714 148 K HN 0.077 nan 8.250 nan 0.000 0.438 149 K N 0.755 121.113 120.400 -0.070 0.000 2.103 149 K HA -0.155 4.169 4.320 0.005 0.000 0.207 149 K C 2.075 178.644 176.600 -0.052 0.000 1.048 149 K CA 1.662 57.921 56.287 -0.046 0.000 0.930 149 K CB -0.137 32.353 32.500 -0.015 0.000 0.716 149 K HN 0.228 nan 8.250 nan 0.000 0.444 150 I N 0.846 121.403 120.570 -0.022 0.000 2.179 150 I HA -0.269 3.905 4.170 0.005 0.000 0.242 150 I C 2.545 178.605 176.117 -0.095 0.000 1.088 150 I CA 1.249 62.543 61.300 -0.010 0.000 1.357 150 I CB -0.488 37.583 38.000 0.118 0.000 1.051 150 I HN 0.255 nan 8.210 nan 0.000 0.409 151 A N 0.291 123.043 122.820 -0.114 0.000 1.908 151 A HA -0.274 4.049 4.320 0.005 0.000 0.218 151 A C 2.258 179.691 177.584 -0.251 0.000 1.181 151 A CA 1.689 53.559 52.037 -0.279 0.000 0.627 151 A CB -0.711 18.074 19.000 -0.359 0.000 0.818 151 A HN 0.490 nan 8.150 nan 0.000 0.445 152 Q N -0.747 118.950 119.800 -0.172 0.000 2.061 152 Q HA -0.237 4.107 4.340 0.005 0.000 0.204 152 Q C 2.236 178.173 176.000 -0.105 0.000 0.984 152 Q CA 1.946 57.677 55.803 -0.120 0.000 0.846 152 Q CB -0.213 28.471 28.738 -0.089 0.000 0.902 152 Q HN 0.733 nan 8.270 nan 0.000 0.421 153 K N 0.200 120.539 120.400 -0.102 0.000 2.026 153 K HA -0.123 4.200 4.320 0.005 0.000 0.208 153 K C 1.954 178.492 176.600 -0.103 0.000 1.048 153 K CA 1.221 57.456 56.287 -0.087 0.000 0.929 153 K CB -0.092 32.364 32.500 -0.074 0.000 0.713 153 K HN 0.171 nan 8.250 nan 0.000 0.439 154 A N 0.428 123.159 122.820 -0.148 0.000 2.016 154 A HA 0.036 4.359 4.320 0.005 0.000 0.217 154 A C 1.871 179.365 177.584 -0.150 0.000 1.162 154 A CA 0.767 52.702 52.037 -0.169 0.000 0.662 154 A CB -0.184 18.662 19.000 -0.256 0.000 0.812 154 A HN 0.283 nan 8.150 nan 0.000 0.450 155 L N -1.337 119.796 121.223 -0.149 0.000 2.416 155 L HA 0.076 4.419 4.340 0.005 0.000 0.216 155 L C -0.321 176.543 176.870 -0.010 0.000 1.098 155 L CA 0.032 54.831 54.840 -0.068 0.000 0.840 155 L CB -0.325 41.709 42.059 -0.041 0.000 0.981 155 L HN 0.183 nan 8.230 nan 0.000 0.462 156 D N 1.642 122.020 120.400 -0.037 0.000 2.812 156 D HA -0.153 4.491 4.640 0.005 0.000 0.237 156 D C -0.235 176.059 176.300 -0.009 0.000 1.162 156 D CA 0.741 54.725 54.000 -0.026 0.000 0.740 156 D CB -1.091 39.697 40.800 -0.020 0.000 1.000 156 D HN 0.147 nan 8.370 nan 0.000 0.416 157 L N 0.713 121.923 121.223 -0.022 0.000 2.439 157 L HA 0.319 4.662 4.340 0.005 0.000 0.269 157 L C -0.787 176.063 176.870 -0.035 0.000 1.179 157 L CA -1.382 53.441 54.840 -0.028 0.000 0.828 157 L CB -0.146 41.852 42.059 -0.102 0.000 1.106 157 L HN 0.043 nan 8.230 nan 0.000 0.467 158 P HA 0.046 nan 4.420 nan 0.000 0.272 158 P C -0.377 176.892 177.300 -0.053 0.000 1.240 158 P CA -0.514 62.581 63.100 -0.009 0.000 0.791 158 P CB 0.629 32.349 31.700 0.033 0.000 0.978 159 S N -1.343 114.329 115.700 -0.047 0.000 3.983 159 S HA 0.139 4.612 4.470 0.005 0.000 0.194 159 S C 0.736 175.294 174.600 -0.070 0.000 1.464 159 S CA -0.274 57.886 58.200 -0.065 0.000 1.021 159 S CB -1.345 61.827 63.200 -0.047 0.000 1.424 159 S HN 0.436 nan 8.310 nan 0.000 0.473 160 S N -0.060 115.579 115.700 -0.102 0.000 2.554 160 S HA 0.489 4.962 4.470 0.005 0.000 0.226 160 S C 1.302 175.807 174.600 -0.159 0.000 0.980 160 S CA -0.145 57.999 58.200 -0.094 0.000 0.939 160 S CB -0.287 62.898 63.200 -0.026 0.000 0.832 160 S HN 1.481 nan 8.310 nan 0.000 0.486 161 G N 1.213 109.895 108.800 -0.197 0.000 2.323 161 G HA2 -0.223 3.740 3.960 0.005 0.000 0.292 161 G HA3 -0.223 3.740 3.960 0.005 0.000 0.292 161 G C -0.330 174.406 174.900 -0.273 0.000 1.040 161 G CA 0.463 45.444 45.100 -0.199 0.000 0.942 161 G HN 0.645 nan 8.290 nan 0.000 0.506 162 E N -2.343 117.551 120.200 -0.509 0.000 2.433 162 E HA 0.616 4.969 4.350 0.005 0.000 0.278 162 E C 0.843 176.830 176.600 -1.023 0.000 0.976 162 E CA -0.623 55.405 56.400 -0.620 0.000 0.793 162 E CB 1.498 30.859 29.700 -0.566 0.000 1.311 162 E HN 1.220 nan 8.360 nan 0.000 0.460 163 G N 0.210 108.673 108.800 -0.561 0.000 2.238 163 G HA2 -0.231 3.733 3.960 0.005 0.000 0.217 163 G HA3 -0.231 3.733 3.960 0.005 0.000 0.217 163 G C 0.428 175.577 174.900 0.416 0.000 0.996 163 G CA 0.117 45.090 45.100 -0.211 0.000 0.632 163 G HN 0.352 nan 8.290 nan 0.000 0.503 164 L N 0.432 121.796 121.223 0.234 0.000 3.229 164 L HA 0.519 4.862 4.340 0.005 0.000 0.286 164 L C 2.413 179.486 176.870 0.337 0.000 1.239 164 L CA 0.510 55.632 54.840 0.471 0.000 1.035 164 L CB 0.422 42.693 42.059 0.352 0.000 1.408 164 L HN 0.255 nan 8.230 nan 0.000 0.593 165 A N 0.673 123.581 122.820 0.146 0.000 1.978 165 A HA -0.273 4.050 4.320 0.005 0.000 0.220 165 A C 1.993 179.527 177.584 -0.083 0.000 1.170 165 A CA 1.571 53.615 52.037 0.011 0.000 0.636 165 A CB -0.566 18.406 19.000 -0.047 0.000 0.810 165 A HN 0.488 nan 8.150 nan 0.000 0.448 166 F N -0.019 119.816 119.950 -0.192 0.000 2.154 166 F HA -0.182 4.348 4.527 0.005 0.000 0.301 166 F C 1.374 176.812 175.800 -0.603 0.000 1.087 166 F CA 1.401 59.110 58.000 -0.484 0.000 1.274 166 F CB -0.416 38.238 39.000 -0.576 0.000 1.009 166 F HN 0.209 nan 8.300 nan 0.000 0.485 167 F N 0.217 120.039 119.950 -0.213 0.000 2.816 167 F HA 0.106 4.636 4.527 0.006 0.000 0.302 167 F C 0.567 176.243 175.800 -0.207 0.000 1.178 167 F CA 0.484 58.355 58.000 -0.216 0.000 1.421 167 F CB -0.738 38.300 39.000 0.062 0.000 1.114 167 F HN -0.267 nan 8.300 nan 0.000 0.573 168 T N -0.156 114.259 114.554 -0.231 0.000 2.841 168 T HA 0.357 4.711 4.350 0.005 0.000 0.285 168 T C -0.845 173.656 174.700 -0.332 0.000 0.991 168 T CA -0.348 61.663 62.100 -0.149 0.000 0.966 168 T CB 0.856 69.680 68.868 -0.074 0.000 0.962 168 T HN -0.222 nan 8.240 nan 0.000 0.438 169 F N 5.221 125.027 119.950 -0.241 0.000 2.329 169 F HA 0.293 4.823 4.527 0.006 0.000 0.362 169 F C -1.065 174.606 175.800 -0.215 0.000 1.113 169 F CA -2.263 55.567 58.000 -0.283 0.000 1.212 169 F CB 1.175 39.969 39.000 -0.343 0.000 1.509 169 F HN 0.406 nan 8.300 nan 0.000 0.546 170 P HA -0.201 nan 4.420 nan 0.000 0.218 170 P C 0.245 177.524 177.300 -0.035 0.000 1.148 170 P CA 1.512 64.581 63.100 -0.051 0.000 0.822 170 P CB 0.202 31.861 31.700 -0.068 0.000 0.784 171 N N -0.535 118.142 118.700 -0.039 0.000 2.421 171 N HA 0.166 4.910 4.740 0.005 0.000 0.201 171 N C 0.180 175.649 175.510 -0.068 0.000 1.198 171 N CA -0.071 52.962 53.050 -0.028 0.000 0.838 171 N CB -0.131 38.357 38.487 0.001 0.000 1.011 171 N HN 0.230 nan 8.380 nan 0.000 0.463 172 I N 0.422 120.935 120.570 -0.094 0.000 2.448 172 I HA 0.250 4.423 4.170 0.005 0.000 0.281 172 I C 0.708 176.783 176.117 -0.070 0.000 1.027 172 I CA -0.458 60.753 61.300 -0.148 0.000 1.111 172 I CB 1.680 39.473 38.000 -0.346 0.000 1.236 172 I HN 0.002 nan 8.210 nan 0.000 0.452 173 A N 4.073 126.875 122.820 -0.030 0.000 1.873 173 A HA -0.037 4.287 4.320 0.005 0.000 0.215 173 A C 1.193 178.771 177.584 -0.011 0.000 1.186 173 A CA 1.190 53.220 52.037 -0.012 0.000 0.616 173 A CB 0.048 19.050 19.000 0.004 0.000 0.823 173 A HN 0.544 nan 8.150 nan 0.000 0.442 174 S N -2.062 113.636 115.700 -0.003 0.000 2.659 174 S HA 0.570 5.043 4.470 0.005 0.000 0.312 174 S C 0.691 175.294 174.600 0.005 0.000 1.114 174 S CA -0.052 58.149 58.200 0.002 0.000 1.063 174 S CB 1.445 64.653 63.200 0.013 0.000 0.996 174 S HN 0.745 nan 8.310 nan 0.000 0.478 175 A N 4.183 126.990 122.820 -0.022 0.000 1.930 175 A HA 0.009 4.332 4.320 0.005 0.000 0.217 175 A C 2.046 179.637 177.584 0.013 0.000 1.175 175 A CA 2.267 54.282 52.037 -0.036 0.000 0.627 175 A CB -1.334 17.625 19.000 -0.068 0.000 0.815 175 A HN 0.784 nan 8.150 nan 0.000 0.443 176 T N 0.391 114.950 114.554 0.007 0.000 2.622 176 T HA -0.162 4.192 4.350 0.005 0.000 0.266 176 T C 1.914 176.619 174.700 0.008 0.000 1.047 176 T CA 1.788 63.892 62.100 0.008 0.000 1.159 176 T CB -0.256 68.615 68.868 0.005 0.000 0.863 176 T HN 0.562 nan 8.240 nan 0.000 0.422 177 K N 0.266 120.675 120.400 0.015 0.000 2.097 177 K HA -0.056 4.267 4.320 0.005 0.000 0.206 177 K C 2.057 178.652 176.600 -0.010 0.000 1.049 177 K CA 1.223 57.514 56.287 0.006 0.000 0.933 177 K CB -0.369 32.141 32.500 0.017 0.000 0.717 177 K HN 0.299 nan 8.250 nan 0.000 0.442 178 F N 2.389 122.268 119.950 -0.118 0.000 2.186 178 F HA -0.127 4.403 4.527 0.006 0.000 0.299 178 F C 2.230 177.928 175.800 -0.170 0.000 1.090 178 F CA 1.375 59.263 58.000 -0.186 0.000 1.307 178 F CB 0.035 38.879 39.000 -0.260 0.000 1.019 178 F HN -0.187 nan 8.300 nan 0.000 0.489 179 K N 0.027 120.389 120.400 -0.063 0.000 2.097 179 K HA -0.223 4.101 4.320 0.005 0.000 0.206 179 K C 2.189 178.727 176.600 -0.104 0.000 1.049 179 K CA 1.760 58.002 56.287 -0.075 0.000 0.933 179 K CB -0.160 32.340 32.500 0.001 0.000 0.717 179 K HN 0.409 nan 8.250 nan 0.000 0.442 180 Q N 0.121 119.862 119.800 -0.097 0.000 2.030 180 Q HA -0.205 4.138 4.340 0.005 0.000 0.204 180 Q C 2.149 178.076 176.000 -0.121 0.000 0.986 180 Q CA 1.555 57.312 55.803 -0.077 0.000 0.843 180 Q CB -0.194 28.511 28.738 -0.055 0.000 0.904 180 Q HN 0.237 nan 8.270 nan 0.000 0.420 181 L N -0.210 120.888 121.223 -0.209 0.000 2.012 181 L HA -0.217 4.126 4.340 0.005 0.000 0.210 181 L C 2.158 178.873 176.870 -0.259 0.000 1.073 181 L CA 1.813 56.514 54.840 -0.230 0.000 0.748 181 L CB -0.821 41.059 42.059 -0.299 0.000 0.891 181 L HN 0.204 nan 8.230 nan 0.000 0.431 182 Y N 0.756 120.687 120.300 -0.614 0.000 2.128 182 Y HA -0.267 4.286 4.550 0.005 0.000 0.284 182 Y C 2.447 178.252 175.900 -0.159 0.000 1.154 182 Y CA 2.304 60.117 58.100 -0.479 0.000 1.149 182 Y CB -0.159 37.939 38.460 -0.603 0.000 0.976 182 Y HN 0.415 nan 8.280 nan 0.000 0.505 183 E N -1.169 119.018 120.200 -0.022 0.000 2.051 183 E HA -0.231 4.122 4.350 0.005 0.000 0.192 183 E C 2.414 178.966 176.600 -0.080 0.000 0.991 183 E CA 1.308 57.700 56.400 -0.013 0.000 0.799 183 E CB -0.437 29.287 29.700 0.041 0.000 0.748 183 E HN 0.360 nan 8.360 nan 0.000 0.449 184 S N 0.656 116.310 115.700 -0.078 0.000 2.365 184 S HA -0.196 4.277 4.470 0.005 0.000 0.225 184 S C 1.987 176.537 174.600 -0.084 0.000 1.039 184 S CA 1.126 59.285 58.200 -0.068 0.000 1.033 184 S CB -0.064 63.102 63.200 -0.057 0.000 0.887 184 S HN 0.093 nan 8.310 nan 0.000 0.447 185 R N 0.439 120.872 120.500 -0.112 0.000 2.152 185 R HA 0.100 4.443 4.340 0.005 0.000 0.232 185 R C 2.318 178.510 176.300 -0.180 0.000 1.117 185 R CA 1.106 57.134 56.100 -0.119 0.000 0.981 185 R CB -0.836 29.419 30.300 -0.076 0.000 0.870 185 R HN 0.548 nan 8.270 nan 0.000 0.451 186 M N 0.588 120.052 119.600 -0.228 0.000 2.156 186 M HA -0.086 4.397 4.480 0.005 0.000 0.264 186 M C 1.076 177.304 176.300 -0.120 0.000 1.067 186 M CA 1.246 56.423 55.300 -0.204 0.000 1.131 186 M CB -0.230 32.257 32.600 -0.187 0.000 1.368 186 M HN 0.023 nan 8.290 nan 0.000 0.416 187 N N 0.273 118.917 118.700 -0.092 0.000 2.550 187 N HA -0.056 4.687 4.740 0.005 0.000 0.186 187 N C 1.477 176.953 175.510 -0.057 0.000 1.110 187 N CA 1.255 54.267 53.050 -0.065 0.000 0.912 187 N CB -0.242 38.215 38.487 -0.049 0.000 0.968 187 N HN 0.378 nan 8.380 nan 0.000 0.448 188 S N -0.707 114.953 115.700 -0.066 0.000 2.535 188 S HA 0.143 4.616 4.470 0.005 0.000 0.214 188 S C 0.637 175.205 174.600 -0.053 0.000 0.980 188 S CA -0.426 57.742 58.200 -0.053 0.000 0.907 188 S CB 0.040 63.208 63.200 -0.053 0.000 0.790 188 S HN -0.011 nan 8.310 nan 0.000 0.510 189 L N 3.398 124.583 121.223 -0.065 0.000 2.499 189 L HA 0.305 4.649 4.340 0.005 0.000 0.273 189 L C 0.106 176.956 176.870 -0.033 0.000 1.195 189 L CA 0.576 55.384 54.840 -0.054 0.000 0.882 189 L CB 0.204 42.224 42.059 -0.065 0.000 1.133 189 L HN 0.226 nan 8.230 nan 0.000 0.483 190 E N 6.557 126.743 120.200 -0.022 0.000 2.216 190 E HA 0.602 4.955 4.350 0.005 0.000 0.279 190 E C -0.520 176.077 176.600 -0.005 0.000 0.997 190 E CA -0.219 56.173 56.400 -0.013 0.000 0.817 190 E CB 1.666 31.360 29.700 -0.011 0.000 1.096 190 E HN 0.618 nan 8.360 nan 0.000 0.393 191 M N -1.082 118.516 119.600 -0.005 0.000 2.605 191 M HA 0.279 4.762 4.480 0.005 0.000 0.281 191 M C -0.347 175.953 176.300 -0.001 0.000 1.166 191 M CA -1.020 54.281 55.300 0.001 0.000 0.875 191 M CB 1.512 34.115 32.600 0.005 0.000 1.732 191 M HN 0.272 nan 8.290 nan 0.000 0.504 192 T N -1.045 113.511 114.554 0.003 0.000 2.856 192 T HA 0.358 4.711 4.350 0.005 0.000 0.306 192 T C -1.624 173.076 174.700 -0.000 0.000 1.062 192 T CA -0.777 61.323 62.100 0.001 0.000 1.083 192 T CB 0.226 69.096 68.868 0.003 0.000 0.984 192 T HN 0.689 nan 8.240 nan 0.000 0.542 193 P HA -0.153 nan 4.420 nan 0.000 0.217 193 P C 1.547 178.846 177.300 -0.002 0.000 1.148 193 P CA 1.560 64.658 63.100 -0.004 0.000 0.828 193 P CB -0.304 31.393 31.700 -0.005 0.000 0.783 194 A N 0.308 123.129 122.820 0.001 0.000 1.845 194 A HA -0.133 4.190 4.320 0.005 0.000 0.215 194 A C 2.551 180.138 177.584 0.006 0.000 1.195 194 A CA 2.171 54.210 52.037 0.003 0.000 0.616 194 A CB -1.664 17.339 19.000 0.005 0.000 0.832 194 A HN 0.053 nan 8.150 nan 0.000 0.443 195 V N 0.466 120.385 119.914 0.009 0.000 2.282 195 V HA -0.281 3.842 4.120 0.005 0.000 0.249 195 V C 2.773 178.874 176.094 0.011 0.000 1.057 195 V CA 2.277 64.585 62.300 0.014 0.000 1.032 195 V CB -0.912 30.922 31.823 0.018 0.000 0.645 195 V HN 0.543 nan 8.190 nan 0.000 0.447 196 R N 0.116 120.618 120.500 0.003 0.000 2.103 196 R HA -0.220 4.123 4.340 0.005 0.000 0.242 196 R C 2.282 178.578 176.300 -0.008 0.000 1.142 196 R CA 2.180 58.276 56.100 -0.006 0.000 0.960 196 R CB -0.639 29.655 30.300 -0.011 0.000 0.858 196 R HN 0.603 nan 8.270 nan 0.000 0.439 197 Q N 0.377 120.175 119.800 -0.004 0.000 2.172 197 Q HA -0.013 4.330 4.340 0.005 0.000 0.200 197 Q C 1.926 177.925 176.000 -0.001 0.000 0.964 197 Q CA 1.468 57.267 55.803 -0.005 0.000 0.855 197 Q CB -0.062 28.673 28.738 -0.004 0.000 0.918 197 Q HN 0.237 nan 8.270 nan 0.000 0.444 198 R N -0.945 119.559 120.500 0.007 0.000 2.115 198 R HA 0.011 4.354 4.340 0.005 0.000 0.226 198 R C 2.136 178.447 176.300 0.019 0.000 1.100 198 R CA 1.062 57.171 56.100 0.015 0.000 0.980 198 R CB -0.074 30.239 30.300 0.023 0.000 0.875 198 R HN 0.156 nan 8.270 nan 0.000 0.445 199 V N 1.536 121.460 119.914 0.016 0.000 2.358 199 V HA -0.240 3.883 4.120 0.005 0.000 0.246 199 V C 2.306 178.395 176.094 -0.007 0.000 1.047 199 V CA 1.405 63.715 62.300 0.017 0.000 1.035 199 V CB -0.324 31.506 31.823 0.012 0.000 0.658 199 V HN 0.224 nan 8.190 nan 0.000 0.452 200 I N -0.075 120.483 120.570 -0.019 0.000 2.208 200 I HA -0.171 4.002 4.170 0.005 0.000 0.245 200 I C 2.608 178.719 176.117 -0.010 0.000 1.097 200 I CA 1.546 62.829 61.300 -0.028 0.000 1.363 200 I CB -1.262 36.720 38.000 -0.029 0.000 1.051 200 I HN 0.369 nan 8.210 nan 0.000 0.413 201 E N 0.505 120.704 120.200 -0.003 0.000 2.072 201 E HA -0.232 4.121 4.350 0.005 0.000 0.191 201 E C 2.053 178.656 176.600 0.005 0.000 0.985 201 E CA 0.930 57.332 56.400 0.003 0.000 0.801 201 E CB -0.200 29.503 29.700 0.005 0.000 0.750 201 E HN 0.398 nan 8.360 nan 0.000 0.452 202 E N 1.034 121.235 120.200 0.002 0.000 2.085 202 E HA -0.131 4.223 4.350 0.005 0.000 0.194 202 E C 1.863 178.411 176.600 -0.088 0.000 0.994 202 E CA 1.375 57.760 56.400 -0.024 0.000 0.801 202 E CB -0.339 29.364 29.700 0.005 0.000 0.743 202 E HN 0.206 nan 8.360 nan 0.000 0.453 203 A N 0.578 123.386 122.820 -0.021 0.000 1.978 203 A HA -0.247 4.076 4.320 0.005 0.000 0.220 203 A C 2.022 179.741 177.584 0.225 0.000 1.170 203 A CA 1.892 53.984 52.037 0.091 0.000 0.636 203 A CB -0.409 18.671 19.000 0.134 0.000 0.810 203 A HN 0.209 nan 8.150 nan 0.000 0.448 204 K N -1.144 119.328 120.400 0.119 0.000 2.103 204 K HA -0.054 4.269 4.320 0.005 0.000 0.204 204 K C 2.101 178.756 176.600 0.092 0.000 1.052 204 K CA 1.534 57.892 56.287 0.119 0.000 0.945 204 K CB -0.339 32.181 32.500 0.034 0.000 0.722 204 K HN 0.453 nan 8.250 nan 0.000 0.443 205 T N 1.389 115.952 114.554 0.015 0.000 2.684 205 T HA -0.186 4.167 4.350 0.005 0.000 0.267 205 T C 2.026 176.664 174.700 -0.104 0.000 1.036 205 T CA 1.502 63.582 62.100 -0.034 0.000 1.148 205 T CB -0.330 68.525 68.868 -0.022 0.000 0.863 205 T HN 0.323 nan 8.240 nan 0.000 0.436 206 A N 0.943 123.661 122.820 -0.170 0.000 1.892 206 A HA -0.100 4.223 4.320 0.005 0.000 0.218 206 A C 2.030 179.418 177.584 -0.326 0.000 1.188 206 A CA 1.661 53.510 52.037 -0.314 0.000 0.631 206 A CB -1.156 17.597 19.000 -0.412 0.000 0.822 206 A HN 0.468 nan 8.150 nan 0.000 0.447 207 F N -0.131 119.726 119.950 -0.155 0.000 2.134 207 F HA -0.127 4.403 4.527 0.006 0.000 0.299 207 F C 2.161 177.857 175.800 -0.173 0.000 1.097 207 F CA 1.600 59.526 58.000 -0.123 0.000 1.264 207 F CB -0.394 38.583 39.000 -0.038 0.000 1.001 207 F HN 0.096 nan 8.300 nan 0.000 0.479 208 L N -0.638 120.597 121.223 0.020 0.000 2.131 208 L HA -0.228 4.115 4.340 0.005 0.000 0.210 208 L C 2.286 179.047 176.870 -0.182 0.000 1.092 208 L CA 0.912 55.718 54.840 -0.056 0.000 0.759 208 L CB -0.696 41.341 42.059 -0.038 0.000 0.903 208 L HN 0.195 nan 8.230 nan 0.000 0.435 209 L N -0.503 120.532 121.223 -0.314 0.000 2.093 209 L HA -0.178 4.166 4.340 0.005 0.000 0.208 209 L C 2.385 178.963 176.870 -0.487 0.000 1.085 209 L CA 0.985 55.537 54.840 -0.480 0.000 0.755 209 L CB -0.531 40.992 42.059 -0.894 0.000 0.904 209 L HN 0.389 nan 8.230 nan 0.000 0.435 210 N N 0.263 118.659 118.700 -0.506 0.000 2.171 210 N HA -0.103 4.640 4.740 0.005 0.000 0.184 210 N C 1.962 176.975 175.510 -0.828 0.000 1.021 210 N CA 1.271 53.955 53.050 -0.611 0.000 0.854 210 N CB 0.007 38.167 38.487 -0.545 0.000 0.994 210 N HN 0.299 nan 8.380 nan 0.000 0.426 211 I N 1.902 122.220 120.570 -0.420 0.000 2.127 211 I HA -0.294 3.879 4.170 0.005 0.000 0.241 211 I C 2.451 178.481 176.117 -0.145 0.000 1.075 211 I CA 1.221 62.413 61.300 -0.179 0.000 1.334 211 I CB -0.282 37.714 38.000 -0.008 0.000 1.040 211 I HN 0.139 nan 8.210 nan 0.000 0.405 212 Q N 0.035 119.740 119.800 -0.157 0.000 2.135 212 Q HA -0.264 4.079 4.340 0.005 0.000 0.204 212 Q C 2.292 178.221 176.000 -0.117 0.000 0.981 212 Q CA 1.570 57.308 55.803 -0.107 0.000 0.856 212 Q CB -0.285 28.385 28.738 -0.114 0.000 0.902 212 Q HN 0.407 nan 8.270 nan 0.000 0.425 213 L N -0.161 120.934 121.223 -0.213 0.000 2.046 213 L HA -0.155 4.188 4.340 0.005 0.000 0.208 213 L C 1.839 178.645 176.870 -0.107 0.000 1.077 213 L CA 1.678 56.405 54.840 -0.188 0.000 0.747 213 L CB -0.429 41.480 42.059 -0.249 0.000 0.896 213 L HN 0.071 nan 8.230 nan 0.000 0.432 214 F N 0.467 120.344 119.950 -0.121 0.000 2.171 214 F HA -0.125 4.406 4.527 0.005 0.000 0.300 214 F C 2.491 178.244 175.800 -0.078 0.000 1.090 214 F CA 1.260 59.165 58.000 -0.158 0.000 1.293 214 F CB -1.088 37.903 39.000 -0.014 0.000 1.013 214 F HN 0.254 nan 8.300 nan 0.000 0.486 215 E N -0.236 120.057 120.200 0.154 0.000 2.150 215 E HA -0.192 4.161 4.350 0.005 0.000 0.193 215 E C 2.117 178.742 176.600 0.042 0.000 0.985 215 E CA 0.968 57.427 56.400 0.100 0.000 0.814 215 E CB -0.229 29.511 29.700 0.066 0.000 0.752 215 E HN 0.481 nan 8.360 nan 0.000 0.466 216 E N 1.130 121.330 120.200 0.001 0.000 2.046 216 E HA -0.163 4.191 4.350 0.005 0.000 0.190 216 E C 2.194 178.774 176.600 -0.034 0.000 0.982 216 E CA 0.572 56.955 56.400 -0.028 0.000 0.800 216 E CB 0.065 29.736 29.700 -0.049 0.000 0.756 216 E HN 0.206 nan 8.360 nan 0.000 0.449 217 L N 0.700 121.880 121.223 -0.071 0.000 1.989 217 L HA -0.235 4.109 4.340 0.005 0.000 0.211 217 L C 2.901 179.788 176.870 0.028 0.000 1.071 217 L CA 1.516 56.289 54.840 -0.110 0.000 0.749 217 L CB -0.700 41.105 42.059 -0.423 0.000 0.890 217 L HN 0.233 nan 8.230 nan 0.000 0.431 218 Q N 0.641 120.513 119.800 0.119 0.000 2.152 218 Q HA -0.280 4.064 4.340 0.005 0.000 0.206 218 Q C 1.941 178.002 176.000 0.102 0.000 0.985 218 Q CA 2.025 57.980 55.803 0.253 0.000 0.863 218 Q CB -0.154 28.739 28.738 0.259 0.000 0.904 218 Q HN 0.352 nan 8.270 nan 0.000 0.422 219 E N -0.569 119.648 120.200 0.028 0.000 2.208 219 E HA -0.071 4.282 4.350 0.005 0.000 0.193 219 E C 1.655 178.156 176.600 -0.165 0.000 0.988 219 E CA 0.885 57.254 56.400 -0.052 0.000 0.828 219 E CB -0.239 29.429 29.700 -0.054 0.000 0.763 219 E HN 0.525 nan 8.360 nan 0.000 0.478 220 L N -0.294 120.861 121.223 -0.112 0.000 2.240 220 L HA 0.001 4.344 4.340 0.005 0.000 0.211 220 L C 1.918 178.750 176.870 -0.064 0.000 1.106 220 L CA 0.542 55.292 54.840 -0.150 0.000 0.793 220 L CB -0.092 41.953 42.059 -0.025 0.000 0.927 220 L HN 0.179 nan 8.230 nan 0.000 0.446 221 L N -1.133 120.108 121.223 0.031 0.000 2.558 221 L HA 0.001 4.344 4.340 0.005 0.000 0.225 221 L C 2.210 179.128 176.870 0.081 0.000 1.128 221 L CA 0.592 55.490 54.840 0.097 0.000 0.868 221 L CB -0.520 41.633 42.059 0.157 0.000 1.006 221 L HN 0.393 nan 8.230 nan 0.000 0.454 222 T N -4.845 109.724 114.554 0.025 0.000 3.395 222 T HA 0.154 4.507 4.350 0.005 0.000 0.230 222 T C 0.518 175.292 174.700 0.123 0.000 0.958 222 T CA -0.134 61.997 62.100 0.051 0.000 1.377 222 T CB 0.163 69.049 68.868 0.029 0.000 1.124 222 T HN 0.135 nan 8.240 nan 0.000 0.425 223 H N 0.000 119.095 119.070 0.041 0.000 2.539 223 H HA 0.000 4.559 4.556 0.005 0.000 0.296 223 H CA 0.000 56.068 56.048 0.032 0.000 1.023 223 H CB 0.000 29.781 29.762 0.031 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496