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 3hok_1_A 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 QLYRSRMNSL 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 0.000 177.284 177.300 -0.027 0.000 1.155 10 P CA 0.000 63.085 63.100 -0.024 0.000 0.800 10 P CB 0.000 31.686 31.700 -0.023 0.000 0.726 11 Q N -0.408 119.377 119.800 -0.025 0.000 2.247 11 Q HA 0.155 4.510 4.340 0.024 0.000 0.211 11 Q C -0.719 175.262 176.000 -0.031 0.000 0.861 11 Q CA 0.223 56.011 55.803 -0.026 0.000 0.949 11 Q CB 0.583 29.308 28.738 -0.021 0.000 1.115 11 Q HN 0.332 nan 8.270 nan 0.000 0.507 12 D N 1.205 121.585 120.400 -0.033 0.000 2.313 12 D HA 0.016 4.670 4.640 0.024 0.000 0.239 12 D C 0.977 177.245 176.300 -0.052 0.000 1.142 12 D CA -0.191 53.786 54.000 -0.039 0.000 0.847 12 D CB 1.767 42.548 40.800 -0.032 0.000 1.082 12 D HN -0.006 nan 8.370 nan 0.000 0.480 13 L N 3.743 124.928 121.223 -0.063 0.000 2.021 13 L HA -0.301 4.053 4.340 0.024 0.000 0.215 13 L C 2.094 178.893 176.870 -0.119 0.000 1.074 13 L CA 2.136 56.925 54.840 -0.086 0.000 0.760 13 L CB -1.030 40.977 42.059 -0.087 0.000 0.889 13 L HN 0.455 nan 8.230 nan 0.000 0.433 14 S N -0.933 114.708 115.700 -0.099 0.000 2.365 14 S HA -0.204 4.281 4.470 0.024 0.000 0.225 14 S C 1.693 176.245 174.600 -0.080 0.000 1.039 14 S CA 1.309 59.451 58.200 -0.096 0.000 1.033 14 S CB -0.782 62.411 63.200 -0.011 0.000 0.887 14 S HN 0.601 nan 8.310 nan 0.000 0.447 15 E N 2.279 122.449 120.200 -0.050 0.000 2.152 15 E HA 0.094 4.459 4.350 0.024 0.000 0.192 15 E C 2.427 178.996 176.600 -0.052 0.000 0.983 15 E CA 1.061 57.441 56.400 -0.034 0.000 0.818 15 E CB -0.922 28.764 29.700 -0.024 0.000 0.758 15 E HN 0.642 nan 8.360 nan 0.000 0.467 16 A N 1.849 124.627 122.820 -0.070 0.000 1.883 16 A HA -0.153 4.182 4.320 0.024 0.000 0.217 16 A C 2.420 179.945 177.584 -0.098 0.000 1.186 16 A CA 1.215 53.208 52.037 -0.074 0.000 0.624 16 A CB -0.815 18.141 19.000 -0.073 0.000 0.822 16 A HN 0.175 nan 8.150 nan 0.000 0.444 17 L N -0.651 120.475 121.223 -0.163 0.000 1.989 17 L HA -0.225 4.129 4.340 0.024 0.000 0.211 17 L C 2.717 179.527 176.870 -0.100 0.000 1.071 17 L CA 2.067 56.768 54.840 -0.233 0.000 0.749 17 L CB -0.499 41.172 42.059 -0.647 0.000 0.890 17 L HN 0.474 nan 8.230 nan 0.000 0.431 18 K N 0.243 120.621 120.400 -0.038 0.000 2.103 18 K HA -0.258 4.077 4.320 0.024 0.000 0.207 18 K C 1.988 178.573 176.600 -0.025 0.000 1.048 18 K CA 1.800 58.114 56.287 0.045 0.000 0.930 18 K CB 0.078 32.614 32.500 0.061 0.000 0.716 18 K HN 0.293 nan 8.250 nan 0.000 0.444 19 E N -0.208 119.968 120.200 -0.041 0.000 2.016 19 E HA -0.125 4.240 4.350 0.024 0.000 0.190 19 E C 1.818 178.382 176.600 -0.060 0.000 0.985 19 E CA 0.997 57.369 56.400 -0.046 0.000 0.802 19 E CB -0.146 29.531 29.700 -0.038 0.000 0.762 19 E HN 0.370 nan 8.360 nan 0.000 0.448 20 A N 0.556 123.337 122.820 -0.065 0.000 1.852 20 A HA -0.259 4.076 4.320 0.024 0.000 0.217 20 A C 2.428 179.947 177.584 -0.108 0.000 1.215 20 A CA 2.936 54.929 52.037 -0.072 0.000 0.641 20 A CB -1.728 17.232 19.000 -0.067 0.000 0.838 20 A HN 0.518 nan 8.150 nan 0.000 0.450 21 T N -2.002 112.456 114.554 -0.160 0.000 3.320 21 T HA -0.005 4.360 4.350 0.024 0.000 0.258 21 T C 1.309 175.813 174.700 -0.327 0.000 1.176 21 T CA 1.373 63.268 62.100 -0.342 0.000 1.037 21 T CB -0.321 68.191 68.868 -0.593 0.000 0.958 21 T HN 0.585 nan 8.240 nan 0.000 0.545 22 K N 1.727 122.030 120.400 -0.163 0.000 2.057 22 K HA -0.164 4.171 4.320 0.024 0.000 0.206 22 K C 2.451 179.031 176.600 -0.034 0.000 1.050 22 K CA 1.642 57.869 56.287 -0.099 0.000 0.935 22 K CB -0.082 32.378 32.500 -0.066 0.000 0.715 22 K HN 0.763 nan 8.250 nan 0.000 0.439 23 E N 0.625 120.800 120.200 -0.041 0.000 2.028 23 E HA -0.160 4.205 4.350 0.024 0.000 0.190 23 E C 1.964 178.569 176.600 0.008 0.000 0.984 23 E CA 1.534 57.932 56.400 -0.004 0.000 0.800 23 E CB -0.628 29.066 29.700 -0.010 0.000 0.758 23 E HN 0.202 nan 8.360 nan 0.000 0.448 24 V N 0.158 120.049 119.914 -0.038 0.000 2.324 24 V HA -0.326 3.809 4.120 0.024 0.000 0.250 24 V C 2.693 178.821 176.094 0.056 0.000 1.060 24 V CA 2.328 64.624 62.300 -0.007 0.000 1.042 24 V CB -1.344 30.452 31.823 -0.044 0.000 0.650 24 V HN 0.406 nan 8.190 nan 0.000 0.450 25 H N 0.812 119.799 119.070 -0.138 0.000 2.387 25 H HA -0.145 4.425 4.556 0.024 0.000 0.299 25 H C 2.243 177.642 175.328 0.118 0.000 1.099 25 H CA 2.288 58.364 56.048 0.047 0.000 1.315 25 H CB -0.304 29.419 29.762 -0.065 0.000 1.380 25 H HN 0.503 nan 8.280 nan 0.000 0.513 26 T N 0.416 115.097 114.554 0.212 0.000 2.995 26 T HA -0.097 4.268 4.350 0.024 0.000 0.269 26 T C 1.964 176.722 174.700 0.098 0.000 1.091 26 T CA 0.927 63.123 62.100 0.160 0.000 1.128 26 T CB 0.023 68.960 68.868 0.115 0.000 0.891 26 T HN 0.458 nan 8.240 nan 0.000 0.492 27 Q N 0.256 120.109 119.800 0.089 0.000 2.119 27 Q HA -0.015 4.340 4.340 0.024 0.000 0.201 27 Q C 2.441 178.503 176.000 0.104 0.000 0.972 27 Q CA 1.231 57.085 55.803 0.085 0.000 0.847 27 Q CB -0.156 28.630 28.738 0.080 0.000 0.903 27 Q HN 0.542 nan 8.270 nan 0.000 0.433 28 A N 0.819 123.711 122.820 0.120 0.000 1.930 28 A HA -0.160 4.175 4.320 0.024 0.000 0.217 28 A C 1.771 179.391 177.584 0.060 0.000 1.175 28 A CA 1.181 53.315 52.037 0.161 0.000 0.627 28 A CB -0.376 18.758 19.000 0.222 0.000 0.815 28 A HN 0.373 nan 8.150 nan 0.000 0.443 29 E N 0.366 120.584 120.200 0.029 0.000 2.209 29 E HA -0.186 4.179 4.350 0.024 0.000 0.196 29 E C 0.798 177.421 176.600 0.038 0.000 0.993 29 E CA 1.278 57.700 56.400 0.037 0.000 0.819 29 E CB -0.233 29.516 29.700 0.081 0.000 0.745 29 E HN 0.616 nan 8.360 nan 0.000 0.477 30 N N -0.056 118.675 118.700 0.050 0.000 2.282 30 N HA 0.095 4.850 4.740 0.024 0.000 0.185 30 N C 0.103 175.642 175.510 0.049 0.000 1.099 30 N CA 0.290 53.368 53.050 0.046 0.000 0.878 30 N CB 0.253 38.770 38.487 0.049 0.000 0.993 30 N HN 0.012 nan 8.380 nan 0.000 0.481 31 A N 1.047 123.906 122.820 0.065 0.000 2.561 31 A HA -0.002 4.333 4.320 0.024 0.000 0.234 31 A C 1.038 178.660 177.584 0.063 0.000 1.055 31 A CA 0.039 52.129 52.037 0.089 0.000 0.756 31 A CB 0.321 19.413 19.000 0.154 0.000 0.986 31 A HN 0.205 nan 8.150 nan 0.000 0.505 32 E N 1.430 121.681 120.200 0.085 0.000 2.118 32 E HA -0.192 4.173 4.350 0.024 0.000 0.195 32 E C 1.337 177.979 176.600 0.070 0.000 0.992 32 E CA 1.797 58.239 56.400 0.070 0.000 0.804 32 E CB -0.351 29.397 29.700 0.080 0.000 0.741 32 E HN 0.780 nan 8.360 nan 0.000 0.458 33 F N 0.443 120.364 119.950 -0.049 0.000 2.206 33 F HA 0.064 4.605 4.527 0.024 0.000 0.298 33 F C 0.922 176.635 175.800 -0.145 0.000 1.090 33 F CA 0.794 58.741 58.000 -0.088 0.000 1.323 33 F CB 0.234 39.169 39.000 -0.108 0.000 1.028 33 F HN -0.122 nan 8.300 nan 0.000 0.492 34 M N 1.456 120.965 119.600 -0.152 0.000 2.589 34 M HA 0.255 4.749 4.480 0.024 0.000 0.340 34 M C 0.275 176.529 176.300 -0.077 0.000 1.308 34 M CA 0.366 55.547 55.300 -0.197 0.000 1.332 34 M CB 0.762 33.150 32.600 -0.354 0.000 1.219 34 M HN 0.304 nan 8.290 nan 0.000 0.467 35 R N 0.142 120.603 120.500 -0.063 0.000 1.660 35 R HA -0.037 4.318 4.340 0.024 0.000 0.029 35 R C 0.910 177.172 176.300 -0.063 0.000 0.821 35 R CA 0.209 56.285 56.100 -0.040 0.000 3.494 35 R CB -0.208 30.077 30.300 -0.025 0.000 0.778 35 R HN 0.474 nan 8.270 nan 0.000 0.576 36 N N 0.621 119.257 118.700 -0.106 0.000 2.376 36 N HA 0.017 4.772 4.740 0.024 0.000 0.177 36 N C 1.055 176.465 175.510 -0.168 0.000 1.024 36 N CA 0.762 53.733 53.050 -0.133 0.000 0.893 36 N CB -0.002 38.393 38.487 -0.153 0.000 0.980 36 N HN 0.069 nan 8.380 nan 0.000 0.439 37 F N 0.603 120.320 119.950 -0.388 0.000 2.802 37 F HA 0.113 4.655 4.527 0.024 0.000 0.300 37 F C 1.980 177.674 175.800 -0.177 0.000 1.168 37 F CA 0.645 58.426 58.000 -0.365 0.000 1.433 37 F CB 0.409 39.089 39.000 -0.534 0.000 1.115 37 F HN 0.008 nan 8.300 nan 0.000 0.582 38 Q N -0.280 119.456 119.800 -0.106 0.000 2.445 38 Q HA 0.001 4.355 4.340 0.024 0.000 0.257 38 Q C 1.771 177.711 176.000 -0.099 0.000 0.806 38 Q CA 0.220 55.964 55.803 -0.098 0.000 0.987 38 Q CB 0.138 28.870 28.738 -0.010 0.000 1.248 38 Q HN 0.238 nan 8.270 nan 0.000 0.542 39 K N 0.991 121.342 120.400 -0.081 0.000 2.589 39 K HA -0.052 4.283 4.320 0.024 0.000 0.195 39 K C 0.425 176.970 176.600 -0.091 0.000 1.040 39 K CA 1.124 57.369 56.287 -0.070 0.000 0.950 39 K CB -0.830 31.635 32.500 -0.058 0.000 0.781 39 K HN 0.392 nan 8.250 nan 0.000 0.486 40 G N 1.347 110.067 108.800 -0.134 0.000 2.370 40 G HA2 -0.285 3.690 3.960 0.024 0.000 0.295 40 G HA3 -0.285 3.690 3.960 0.024 0.000 0.295 40 G C -0.393 174.433 174.900 -0.122 0.000 1.045 40 G CA 0.593 45.602 45.100 -0.151 0.000 1.199 40 G HN 0.615 nan 8.290 nan 0.000 0.513 41 Q N -1.941 117.781 119.800 -0.131 0.000 2.354 41 Q HA 0.400 4.755 4.340 0.024 0.000 0.276 41 Q C -0.476 175.471 176.000 -0.087 0.000 0.774 41 Q CA -0.639 55.109 55.803 -0.091 0.000 1.046 41 Q CB 0.324 29.022 28.738 -0.066 0.000 1.381 41 Q HN 0.809 nan 8.270 nan 0.000 0.378 42 V N 2.495 122.347 119.914 -0.103 0.000 2.406 42 V HA 0.346 4.481 4.120 0.024 0.000 0.272 42 V C 0.553 176.663 176.094 0.027 0.000 1.043 42 V CA 0.347 62.619 62.300 -0.047 0.000 0.915 42 V CB 1.334 33.139 31.823 -0.031 0.000 0.988 42 V HN 0.597 nan 8.190 nan 0.000 0.466 43 T N 3.677 118.261 114.554 0.050 0.000 2.856 43 T HA -0.000 4.364 4.350 0.024 0.000 0.329 43 T C 1.299 176.048 174.700 0.081 0.000 1.094 43 T CA 0.521 62.654 62.100 0.055 0.000 1.112 43 T CB 0.276 69.180 68.868 0.060 0.000 1.009 43 T HN 0.824 nan 8.240 nan 0.000 0.550 44 R N 0.867 121.402 120.500 0.058 0.000 2.127 44 R HA -0.159 4.196 4.340 0.024 0.000 0.238 44 R C 1.315 177.650 176.300 0.057 0.000 1.134 44 R CA 2.064 58.200 56.100 0.060 0.000 0.975 44 R CB -0.543 29.814 30.300 0.095 0.000 0.865 44 R HN 0.774 nan 8.270 nan 0.000 0.447 45 D N -0.280 120.161 120.400 0.068 0.000 2.097 45 D HA -0.119 4.535 4.640 0.024 0.000 0.195 45 D C 1.828 178.194 176.300 0.111 0.000 0.989 45 D CA 1.607 55.650 54.000 0.072 0.000 0.827 45 D CB -0.686 40.162 40.800 0.079 0.000 0.966 45 D HN 0.503 nan 8.370 nan 0.000 0.456 46 G N 0.171 109.065 108.800 0.156 0.000 2.418 46 G HA2 -0.269 3.706 3.960 0.024 0.000 0.217 46 G HA3 -0.269 3.706 3.960 0.024 0.000 0.217 46 G C 1.509 176.570 174.900 0.268 0.000 1.158 46 G CA 0.236 45.486 45.100 0.251 0.000 0.771 46 G HN 0.215 nan 8.290 nan 0.000 0.545 47 F N 1.527 121.510 119.950 0.055 0.000 2.126 47 F HA -0.025 4.517 4.527 0.024 0.000 0.299 47 F C 2.713 178.398 175.800 -0.192 0.000 1.096 47 F CA 1.811 59.790 58.000 -0.034 0.000 1.255 47 F CB 0.066 38.919 39.000 -0.245 0.000 0.997 47 F HN 0.055 nan 8.300 nan 0.000 0.479 48 K N 0.011 120.373 120.400 -0.063 0.000 2.148 48 K HA -0.107 4.228 4.320 0.024 0.000 0.204 48 K C 2.007 178.663 176.600 0.095 0.000 1.050 48 K CA 1.295 57.512 56.287 -0.117 0.000 0.942 48 K CB -0.257 32.121 32.500 -0.202 0.000 0.724 48 K HN 0.336 nan 8.250 nan 0.000 0.446 49 L N 0.371 121.651 121.223 0.097 0.000 2.093 49 L HA -0.160 4.195 4.340 0.024 0.000 0.208 49 L C 2.197 179.070 176.870 0.005 0.000 1.085 49 L CA 0.688 55.588 54.840 0.100 0.000 0.755 49 L CB -0.286 41.827 42.059 0.089 0.000 0.904 49 L HN -0.006 nan 8.230 nan 0.000 0.435 50 V N -0.464 119.414 119.914 -0.061 0.000 2.261 50 V HA -0.320 3.814 4.120 0.024 0.000 0.246 50 V C 2.596 178.549 176.094 -0.235 0.000 1.047 50 V CA 1.621 63.825 62.300 -0.160 0.000 1.015 50 V CB -0.408 31.294 31.823 -0.201 0.000 0.642 50 V HN 0.353 nan 8.190 nan 0.000 0.446 51 M N -0.026 119.392 119.600 -0.303 0.000 2.108 51 M HA -0.166 4.329 4.480 0.024 0.000 0.261 51 M C 2.408 178.638 176.300 -0.118 0.000 1.066 51 M CA 2.340 57.473 55.300 -0.278 0.000 1.107 51 M CB -1.671 30.797 32.600 -0.220 0.000 1.356 51 M HN 0.418 nan 8.290 nan 0.000 0.406 52 A N -0.255 122.565 122.820 -0.000 0.000 1.902 52 A HA -0.126 4.209 4.320 0.024 0.000 0.217 52 A C 2.529 180.148 177.584 0.059 0.000 1.181 52 A CA 2.177 54.227 52.037 0.022 0.000 0.623 52 A CB -0.854 18.197 19.000 0.085 0.000 0.818 52 A HN 0.494 nan 8.150 nan 0.000 0.443 53 S N -0.016 115.711 115.700 0.045 0.000 2.359 53 S HA -0.132 4.352 4.470 0.024 0.000 0.224 53 S C 1.838 176.397 174.600 -0.069 0.000 1.035 53 S CA 1.572 59.791 58.200 0.032 0.000 1.018 53 S CB -0.521 62.645 63.200 -0.058 0.000 0.876 53 S HN 0.517 nan 8.310 nan 0.000 0.448 54 L N -0.107 121.025 121.223 -0.152 0.000 2.042 54 L HA -0.168 4.187 4.340 0.024 0.000 0.210 54 L C 2.360 179.211 176.870 -0.031 0.000 1.076 54 L CA 1.684 56.423 54.840 -0.167 0.000 0.749 54 L CB -0.685 41.128 42.059 -0.409 0.000 0.893 54 L HN 0.350 nan 8.230 nan 0.000 0.432 55 Y N 0.662 120.865 120.300 -0.163 0.000 2.097 55 Y HA -0.335 4.230 4.550 0.024 0.000 0.282 55 Y C 2.644 178.475 175.900 -0.115 0.000 1.152 55 Y CA 2.045 60.061 58.100 -0.140 0.000 1.136 55 Y CB -0.554 37.770 38.460 -0.227 0.000 0.975 55 Y HN 0.178 nan 8.280 nan 0.000 0.498 56 H N -0.539 118.471 119.070 -0.100 0.000 2.353 56 H HA -0.142 4.428 4.556 0.025 0.000 0.300 56 H C 2.263 177.408 175.328 -0.304 0.000 1.090 56 H CA 1.989 57.904 56.048 -0.222 0.000 1.327 56 H CB -0.216 29.523 29.762 -0.038 0.000 1.383 56 H HN 0.344 nan 8.280 nan 0.000 0.508 57 I N -0.244 120.187 120.570 -0.233 0.000 2.099 57 I HA -0.333 3.852 4.170 0.024 0.000 0.239 57 I C 1.752 177.590 176.117 -0.466 0.000 1.066 57 I CA 1.401 62.391 61.300 -0.517 0.000 1.324 57 I CB -0.397 37.099 38.000 -0.839 0.000 1.037 57 I HN 0.227 nan 8.210 nan 0.000 0.401 58 Y N 0.553 120.672 120.300 -0.301 0.000 2.193 58 Y HA -0.239 4.326 4.550 0.024 0.000 0.285 58 Y C 2.537 178.317 175.900 -0.199 0.000 1.166 58 Y CA 1.478 59.453 58.100 -0.209 0.000 1.181 58 Y CB -0.898 37.490 38.460 -0.121 0.000 0.976 58 Y HN -0.044 nan 8.280 nan 0.000 0.520 59 V N -0.438 119.363 119.914 -0.188 0.000 2.332 59 V HA -0.366 3.769 4.120 0.024 0.000 0.248 59 V C 2.478 178.492 176.094 -0.133 0.000 1.055 59 V CA 1.728 63.902 62.300 -0.210 0.000 1.038 59 V CB -1.473 30.101 31.823 -0.416 0.000 0.651 59 V HN 0.466 nan 8.190 nan 0.000 0.450 60 A N 0.049 122.740 122.820 -0.216 0.000 1.845 60 A HA -0.180 4.155 4.320 0.024 0.000 0.215 60 A C 2.173 179.586 177.584 -0.284 0.000 1.195 60 A CA 1.999 53.828 52.037 -0.347 0.000 0.616 60 A CB -0.757 17.947 19.000 -0.493 0.000 0.832 60 A HN 0.415 nan 8.150 nan 0.000 0.443 61 L N 0.231 121.303 121.223 -0.252 0.000 2.043 61 L HA -0.198 4.156 4.340 0.024 0.000 0.212 61 L C 2.040 178.908 176.870 -0.004 0.000 1.075 61 L CA 2.509 57.259 54.840 -0.150 0.000 0.752 61 L CB -0.793 41.149 42.059 -0.195 0.000 0.891 61 L HN 0.568 nan 8.230 nan 0.000 0.432 62 E N -1.235 119.000 120.200 0.058 0.000 2.250 62 E HA -0.120 4.245 4.350 0.024 0.000 0.192 62 E C 1.949 178.603 176.600 0.090 0.000 0.986 62 E CA 0.560 57.050 56.400 0.150 0.000 0.849 62 E CB 0.077 29.913 29.700 0.226 0.000 0.797 62 E HN 0.592 nan 8.360 nan 0.000 0.482 63 E N 0.826 121.053 120.200 0.045 0.000 2.051 63 E HA -0.192 4.172 4.350 0.024 0.000 0.192 63 E C 1.867 178.484 176.600 0.028 0.000 0.991 63 E CA 0.916 57.348 56.400 0.053 0.000 0.799 63 E CB 0.150 29.910 29.700 0.099 0.000 0.748 63 E HN 0.116 nan 8.360 nan 0.000 0.449 64 E N 0.428 120.625 120.200 -0.006 0.000 2.158 64 E HA -0.082 4.283 4.350 0.024 0.000 0.191 64 E C 2.130 178.653 176.600 -0.128 0.000 0.982 64 E CA 0.445 56.819 56.400 -0.043 0.000 0.823 64 E CB -0.107 29.555 29.700 -0.064 0.000 0.766 64 E HN 0.325 nan 8.360 nan 0.000 0.468 65 I N 1.369 121.856 120.570 -0.138 0.000 2.208 65 I HA -0.250 3.935 4.170 0.024 0.000 0.245 65 I C 2.297 178.333 176.117 -0.136 0.000 1.097 65 I CA 1.105 62.254 61.300 -0.253 0.000 1.363 65 I CB -0.042 37.962 38.000 0.006 0.000 1.051 65 I HN -0.001 nan 8.210 nan 0.000 0.413 66 E N 0.391 120.586 120.200 -0.008 0.000 2.110 66 E HA -0.241 4.124 4.350 0.024 0.000 0.193 66 E C 2.163 178.726 176.600 -0.062 0.000 0.988 66 E CA 0.912 57.310 56.400 -0.003 0.000 0.804 66 E CB -0.340 29.393 29.700 0.056 0.000 0.745 66 E HN 0.422 nan 8.360 nan 0.000 0.458 67 R N 0.809 121.277 120.500 -0.054 0.000 2.081 67 R HA -0.094 4.261 4.340 0.024 0.000 0.235 67 R C 1.144 177.397 176.300 -0.079 0.000 1.131 67 R CA 1.739 57.809 56.100 -0.050 0.000 0.960 67 R CB -0.090 30.193 30.300 -0.027 0.000 0.856 67 R HN 0.123 nan 8.270 nan 0.000 0.436 68 N N 0.346 118.970 118.700 -0.126 0.000 2.325 68 N HA -0.027 4.728 4.740 0.024 0.000 0.182 68 N C -0.494 174.947 175.510 -0.115 0.000 1.088 68 N CA -0.128 52.852 53.050 -0.117 0.000 0.879 68 N CB 0.311 38.712 38.487 -0.144 0.000 0.983 68 N HN 0.244 nan 8.380 nan 0.000 0.471 69 K N 1.568 121.832 120.400 -0.228 0.000 2.518 69 K HA -0.038 4.296 4.320 0.024 0.000 0.276 69 K C 0.031 176.505 176.600 -0.209 0.000 0.974 69 K CA 0.503 56.562 56.287 -0.380 0.000 0.986 69 K CB 0.598 32.573 32.500 -0.875 0.000 0.901 69 K HN 0.028 nan 8.250 nan 0.000 0.497 70 E N -1.134 118.974 120.200 -0.153 0.000 4.207 70 E HA -0.184 4.181 4.350 0.024 0.000 0.382 70 E C -0.501 176.083 176.600 -0.026 0.000 0.552 70 E CA 1.259 57.615 56.400 -0.073 0.000 1.616 70 E CB -1.407 28.252 29.700 -0.069 0.000 1.908 70 E HN 0.711 nan 8.360 nan 0.000 0.413 71 S N 1.163 116.862 115.700 -0.001 0.000 2.554 71 S HA 0.365 4.849 4.470 0.024 0.000 0.278 71 S C -1.829 172.799 174.600 0.047 0.000 1.242 71 S CA -1.299 56.918 58.200 0.027 0.000 1.051 71 S CB 1.513 64.737 63.200 0.040 0.000 0.986 71 S HN -0.193 nan 8.310 nan 0.000 0.502 72 P HA -0.109 nan 4.420 nan 0.000 0.219 72 P C 1.412 178.732 177.300 0.034 0.000 1.146 72 P CA 0.949 64.061 63.100 0.020 0.000 0.808 72 P CB -0.178 31.529 31.700 0.012 0.000 0.779 73 V N -5.601 114.355 119.914 0.069 0.000 2.970 73 V HA -0.045 4.090 4.120 0.024 0.000 0.260 73 V C 1.680 177.871 176.094 0.161 0.000 1.100 73 V CA 1.502 63.859 62.300 0.096 0.000 1.122 73 V CB -1.217 30.673 31.823 0.111 0.000 0.721 73 V HN -0.016 nan 8.190 nan 0.000 0.483 74 F N 0.078 120.035 119.950 0.011 0.000 2.784 74 F HA 0.637 5.180 4.527 0.027 0.000 0.316 74 F C 2.330 178.144 175.800 0.023 0.000 1.026 74 F CA 0.355 58.376 58.000 0.034 0.000 1.188 74 F CB 0.126 39.156 39.000 0.051 0.000 0.999 74 F HN 0.112 nan 8.300 nan 0.000 0.605 75 A N 1.623 124.489 122.820 0.076 0.000 1.896 75 A HA -0.228 4.106 4.320 0.024 0.000 0.220 75 A C -0.442 177.098 177.584 -0.074 0.000 1.206 75 A CA 2.517 54.563 52.037 0.016 0.000 0.647 75 A CB -2.194 16.803 19.000 -0.006 0.000 0.828 75 A HN 0.332 nan 8.150 nan 0.000 0.455 76 P HA -0.055 nan 4.420 nan 0.000 0.225 76 P C 0.940 178.071 177.300 -0.282 0.000 1.148 76 P CA 1.550 64.539 63.100 -0.186 0.000 0.779 76 P CB -0.122 31.489 31.700 -0.148 0.000 0.780 77 V N -6.327 113.356 119.914 -0.384 0.000 3.214 77 V HA 0.252 4.387 4.120 0.024 0.000 0.330 77 V C 0.061 176.080 176.094 -0.125 0.000 1.403 77 V CA -0.723 61.351 62.300 -0.377 0.000 1.143 77 V CB -1.482 29.948 31.823 -0.655 0.000 1.098 77 V HN -0.093 nan 8.190 nan 0.000 0.463 78 Y N 2.007 122.111 120.300 -0.327 0.000 2.504 78 Y HA 0.643 5.207 4.550 0.024 0.000 0.351 78 Y C -0.693 175.054 175.900 -0.255 0.000 0.988 78 Y CA -1.965 56.111 58.100 -0.039 0.000 1.239 78 Y CB 0.498 38.995 38.460 0.063 0.000 1.128 78 Y HN 0.285 nan 8.280 nan 0.000 0.525 79 F N 8.824 128.706 119.950 -0.113 0.000 2.550 79 F HA 0.331 4.865 4.527 0.010 0.000 0.348 79 F C -1.688 173.962 175.800 -0.249 0.000 1.219 79 F CA -1.921 56.011 58.000 -0.113 0.000 1.203 79 F CB 0.891 40.023 39.000 0.220 0.000 1.436 79 F HN 0.395 nan 8.300 nan 0.000 0.541 80 P HA -0.189 nan 4.420 nan 0.000 0.215 80 P C 1.234 178.552 177.300 0.030 0.000 1.157 80 P CA 1.666 64.622 63.100 -0.241 0.000 0.868 80 P CB 0.506 32.003 31.700 -0.338 0.000 0.788 81 E N 0.349 120.570 120.200 0.036 0.000 2.072 81 E HA -0.167 4.197 4.350 0.024 0.000 0.191 81 E C 1.987 178.665 176.600 0.130 0.000 0.985 81 E CA 1.181 57.658 56.400 0.129 0.000 0.801 81 E CB -0.525 29.218 29.700 0.072 0.000 0.750 81 E HN 0.377 nan 8.360 nan 0.000 0.452 82 E N 0.256 120.486 120.200 0.050 0.000 2.150 82 E HA -0.039 4.325 4.350 0.024 0.000 0.193 82 E C 1.975 178.446 176.600 -0.214 0.000 0.985 82 E CA 0.672 56.981 56.400 -0.152 0.000 0.814 82 E CB 0.059 29.569 29.700 -0.316 0.000 0.752 82 E HN 0.190 nan 8.360 nan 0.000 0.466 83 L N -0.006 121.145 121.223 -0.120 0.000 2.609 83 L HA 0.117 4.472 4.340 0.024 0.000 0.230 83 L C 0.755 177.606 176.870 -0.032 0.000 1.064 83 L CA -0.304 54.435 54.840 -0.168 0.000 0.873 83 L CB -0.173 41.510 42.059 -0.626 0.000 1.139 83 L HN 0.276 nan 8.230 nan 0.000 0.490 84 H N 1.084 120.136 119.070 -0.030 0.000 3.094 84 H HA 0.024 4.594 4.556 0.023 0.000 0.320 84 H C 0.041 175.325 175.328 -0.075 0.000 1.000 84 H CA 0.222 56.293 56.048 0.038 0.000 1.413 84 H CB 0.803 30.582 29.762 0.030 0.000 1.405 84 H HN 0.108 nan 8.280 nan 0.000 0.586 85 R N 2.934 123.343 120.500 -0.151 0.000 2.446 85 R HA 0.028 4.382 4.340 0.024 0.000 0.254 85 R C 2.012 178.200 176.300 -0.187 0.000 0.918 85 R CA 0.010 55.854 56.100 -0.427 0.000 1.069 85 R CB 0.060 29.810 30.300 -0.917 0.000 1.194 85 R HN 0.706 nan 8.270 nan 0.000 0.534 86 K N 1.362 121.778 120.400 0.027 0.000 2.002 86 K HA -0.065 4.270 4.320 0.024 0.000 0.209 86 K C 1.886 178.558 176.600 0.119 0.000 1.048 86 K CA 1.657 58.002 56.287 0.097 0.000 0.930 86 K CB -0.025 32.554 32.500 0.132 0.000 0.714 86 K HN 0.042 nan 8.250 nan 0.000 0.438 87 A N 1.072 123.980 122.820 0.148 0.000 1.908 87 A HA -0.160 4.175 4.320 0.024 0.000 0.218 87 A C 2.348 179.939 177.584 0.012 0.000 1.181 87 A CA 2.106 54.208 52.037 0.108 0.000 0.627 87 A CB -0.940 18.158 19.000 0.163 0.000 0.818 87 A HN 0.540 nan 8.150 nan 0.000 0.445 88 A N -0.627 122.154 122.820 -0.064 0.000 1.933 88 A HA -0.009 4.326 4.320 0.024 0.000 0.218 88 A C 2.159 179.712 177.584 -0.052 0.000 1.175 88 A CA 1.517 53.490 52.037 -0.108 0.000 0.628 88 A CB -0.502 18.355 19.000 -0.240 0.000 0.814 88 A HN 0.477 nan 8.150 nan 0.000 0.444 89 L N -0.865 120.343 121.223 -0.024 0.000 2.131 89 L HA -0.136 4.219 4.340 0.024 0.000 0.206 89 L C 2.522 179.291 176.870 -0.168 0.000 1.087 89 L CA 1.248 56.075 54.840 -0.022 0.000 0.767 89 L CB -0.486 41.610 42.059 0.061 0.000 0.917 89 L HN 0.445 nan 8.230 nan 0.000 0.441 90 E N -0.332 119.768 120.200 -0.166 0.000 2.058 90 E HA -0.265 4.100 4.350 0.024 0.000 0.194 90 E C 2.236 178.545 176.600 -0.485 0.000 0.997 90 E CA 1.104 57.210 56.400 -0.490 0.000 0.801 90 E CB -0.098 29.557 29.700 -0.075 0.000 0.746 90 E HN 0.460 nan 8.360 nan 0.000 0.450 91 Q N 0.804 120.481 119.800 -0.205 0.000 2.061 91 Q HA -0.191 4.164 4.340 0.024 0.000 0.204 91 Q C 1.846 177.777 176.000 -0.116 0.000 0.984 91 Q CA 1.304 57.024 55.803 -0.137 0.000 0.846 91 Q CB -0.307 28.389 28.738 -0.070 0.000 0.902 91 Q HN 0.309 nan 8.270 nan 0.000 0.421 92 D N 0.559 120.931 120.400 -0.047 0.000 2.117 92 D HA -0.085 4.570 4.640 0.024 0.000 0.197 92 D C 2.104 178.560 176.300 0.260 0.000 0.987 92 D CA 0.709 54.809 54.000 0.166 0.000 0.829 92 D CB -0.180 40.783 40.800 0.273 0.000 0.961 92 D HN 0.165 nan 8.370 nan 0.000 0.460 93 L N 0.388 121.564 121.223 -0.078 0.000 2.201 93 L HA -0.079 4.275 4.340 0.024 0.000 0.212 93 L C 2.367 179.146 176.870 -0.152 0.000 1.105 93 L CA 0.734 55.521 54.840 -0.089 0.000 0.775 93 L CB -0.245 41.462 42.059 -0.586 0.000 0.913 93 L HN -0.022 nan 8.230 nan 0.000 0.440 94 A N -0.336 122.210 122.820 -0.457 0.000 1.969 94 A HA -0.237 4.098 4.320 0.024 0.000 0.218 94 A C 2.096 179.693 177.584 0.023 0.000 1.169 94 A CA 1.183 53.089 52.037 -0.217 0.000 0.635 94 A CB -0.582 18.295 19.000 -0.205 0.000 0.810 94 A HN 0.426 nan 8.150 nan 0.000 0.445 95 F N -1.213 118.662 119.950 -0.126 0.000 2.163 95 F HA -0.041 4.501 4.527 0.025 0.000 0.297 95 F C 1.835 177.504 175.800 -0.218 0.000 1.094 95 F CA 1.273 59.146 58.000 -0.212 0.000 1.290 95 F CB -0.323 38.460 39.000 -0.361 0.000 1.017 95 F HN 0.346 nan 8.300 nan 0.000 0.483 96 W N -1.534 119.743 121.300 -0.039 0.000 2.453 96 W HA -0.067 4.607 4.660 0.024 0.000 0.289 96 W C 1.561 177.915 176.519 -0.276 0.000 1.215 96 W CA 0.942 58.174 57.345 -0.189 0.000 1.297 96 W CB -0.432 29.039 29.460 0.018 0.000 1.113 96 W HN -0.007 nan 8.180 nan 0.000 0.551 97 Y N -0.573 119.840 120.300 0.188 0.000 2.430 97 Y HA 0.402 4.967 4.550 0.024 0.000 0.248 97 Y C 1.391 177.367 175.900 0.128 0.000 1.108 97 Y CA 0.438 58.642 58.100 0.173 0.000 1.264 97 Y CB 0.329 38.938 38.460 0.249 0.000 1.172 97 Y HN -0.082 nan 8.280 nan 0.000 0.520 98 G N 1.014 109.935 108.800 0.202 0.000 2.685 98 G HA2 -0.207 3.768 3.960 0.024 0.000 0.387 98 G HA3 -0.207 3.768 3.960 0.024 0.000 0.387 98 G C -2.113 172.945 174.900 0.263 0.000 1.324 98 G CA -0.442 44.745 45.100 0.145 0.000 0.878 98 G HN -0.019 nan 8.290 nan 0.000 0.527 99 P HA 0.008 nan 4.420 nan 0.000 0.226 99 P C 1.191 178.615 177.300 0.207 0.000 1.153 99 P CA 1.058 64.290 63.100 0.220 0.000 0.777 99 P CB 0.080 31.849 31.700 0.116 0.000 0.794 100 R N -0.471 120.116 120.500 0.144 0.000 2.586 100 R HA 0.110 4.465 4.340 0.024 0.000 0.336 100 R C 1.875 178.142 176.300 -0.055 0.000 1.060 100 R CA -0.323 55.774 56.100 -0.005 0.000 1.079 100 R CB -0.515 29.781 30.300 -0.007 0.000 1.317 100 R HN 0.265 nan 8.270 nan 0.000 0.568 101 W N 0.741 122.045 121.300 0.005 0.000 2.274 101 W HA -0.366 4.309 4.660 0.025 0.000 0.314 101 W C 1.079 177.495 176.519 -0.172 0.000 1.254 101 W CA 1.518 58.836 57.345 -0.044 0.000 1.265 101 W CB -0.919 28.526 29.460 -0.024 0.000 1.141 101 W HN 0.246 nan 8.180 nan 0.000 0.505 102 Q N 0.992 120.077 119.800 -1.191 0.000 2.135 102 Q HA -0.209 4.145 4.340 0.024 0.000 0.204 102 Q C 2.257 177.951 176.000 -0.510 0.000 0.981 102 Q CA 2.753 57.836 55.803 -1.200 0.000 0.856 102 Q CB -0.259 27.690 28.738 -1.315 0.000 0.902 102 Q HN 0.480 nan 8.270 nan 0.000 0.425 103 E N -0.888 119.107 120.200 -0.343 0.000 2.285 103 E HA -0.104 4.260 4.350 0.024 0.000 0.194 103 E C 1.831 178.368 176.600 -0.104 0.000 0.997 103 E CA 1.173 57.467 56.400 -0.178 0.000 0.845 103 E CB 0.346 29.972 29.700 -0.124 0.000 0.782 103 E HN 0.449 nan 8.360 nan 0.000 0.491 104 V N -0.243 119.614 119.914 -0.095 0.000 3.263 104 V HA 0.126 4.261 4.120 0.024 0.000 0.248 104 V C 1.247 177.297 176.094 -0.073 0.000 1.145 104 V CA -0.275 62.013 62.300 -0.019 0.000 1.107 104 V CB -0.733 31.145 31.823 0.091 0.000 0.797 104 V HN 0.135 nan 8.190 nan 0.000 0.467 105 I N 1.017 121.433 120.570 -0.257 0.000 2.880 105 I HA 0.255 4.439 4.170 0.024 0.000 0.296 105 I C -1.611 174.482 176.117 -0.040 0.000 1.220 105 I CA -1.303 59.756 61.300 -0.401 0.000 1.435 105 I CB -0.661 37.083 38.000 -0.427 0.000 1.339 105 I HN 0.100 nan 8.210 nan 0.000 0.583 106 P HA 0.114 nan 4.420 nan 0.000 0.274 106 P C -1.319 176.150 177.300 0.282 0.000 1.246 106 P CA 0.126 63.317 63.100 0.152 0.000 0.795 106 P CB 0.512 32.302 31.700 0.149 0.000 1.006 107 Y N 0.576 120.872 120.300 -0.006 0.000 2.379 107 Y HA 0.254 4.819 4.550 0.025 0.000 0.342 107 Y C -0.380 175.450 175.900 -0.116 0.000 1.126 107 Y CA -0.652 57.343 58.100 -0.174 0.000 1.310 107 Y CB 0.306 38.594 38.460 -0.286 0.000 1.115 107 Y HN 0.428 nan 8.280 nan 0.000 0.505 108 T N 2.205 116.629 114.554 -0.218 0.000 2.897 108 T HA 0.458 4.822 4.350 0.024 0.000 0.278 108 T C -2.050 172.432 174.700 -0.365 0.000 0.981 108 T CA -2.075 59.889 62.100 -0.228 0.000 0.973 108 T CB 1.826 70.630 68.868 -0.107 0.000 1.092 108 T HN 0.238 nan 8.240 nan 0.000 0.543 109 P HA -0.024 nan 4.420 nan 0.000 0.215 109 P C 1.573 178.761 177.300 -0.186 0.000 1.153 109 P CA 1.555 64.525 63.100 -0.217 0.000 0.853 109 P CB -0.332 31.288 31.700 -0.133 0.000 0.788 110 A N -1.370 121.363 122.820 -0.145 0.000 1.968 110 A HA -0.117 4.218 4.320 0.024 0.000 0.217 110 A C 2.150 179.686 177.584 -0.080 0.000 1.169 110 A CA 1.442 53.413 52.037 -0.110 0.000 0.638 110 A CB -1.279 17.657 19.000 -0.106 0.000 0.812 110 A HN 0.105 nan 8.150 nan 0.000 0.446 111 M N -1.129 118.407 119.600 -0.107 0.000 2.175 111 M HA -0.164 4.331 4.480 0.024 0.000 0.264 111 M C 2.483 178.765 176.300 -0.030 0.000 1.063 111 M CA 1.811 57.088 55.300 -0.039 0.000 1.119 111 M CB -0.258 32.346 32.600 0.006 0.000 1.377 111 M HN 0.623 nan 8.290 nan 0.000 0.415 112 Q N 0.404 120.060 119.800 -0.240 0.000 2.083 112 Q HA -0.176 4.179 4.340 0.024 0.000 0.198 112 Q C 2.015 177.984 176.000 -0.051 0.000 0.969 112 Q CA 1.243 56.925 55.803 -0.203 0.000 0.838 112 Q CB 0.115 28.524 28.738 -0.548 0.000 0.900 112 Q HN 0.273 nan 8.270 nan 0.000 0.436 113 R N -0.155 120.299 120.500 -0.077 0.000 2.171 113 R HA -0.264 4.090 4.340 0.024 0.000 0.232 113 R C 2.182 178.496 176.300 0.023 0.000 1.116 113 R CA 2.359 58.436 56.100 -0.039 0.000 0.901 113 R CB -1.144 29.117 30.300 -0.065 0.000 0.850 113 R HN 0.371 nan 8.270 nan 0.000 0.431 114 Y N 0.251 120.481 120.300 -0.118 0.000 2.096 114 Y HA -0.273 4.292 4.550 0.024 0.000 0.278 114 Y C 2.195 178.003 175.900 -0.154 0.000 1.192 114 Y CA 1.832 59.849 58.100 -0.138 0.000 1.143 114 Y CB -0.726 37.638 38.460 -0.160 0.000 0.963 114 Y HN -0.003 nan 8.280 nan 0.000 0.505 115 V N 0.825 120.802 119.914 0.105 0.000 2.515 115 V HA -0.264 3.871 4.120 0.024 0.000 0.250 115 V C 2.484 178.583 176.094 0.008 0.000 1.058 115 V CA 2.055 64.345 62.300 -0.016 0.000 1.064 115 V CB -0.637 31.230 31.823 0.073 0.000 0.675 115 V HN 0.369 nan 8.190 nan 0.000 0.461 116 K N 0.700 121.139 120.400 0.066 0.000 2.009 116 K HA -0.281 4.054 4.320 0.024 0.000 0.210 116 K C 2.347 178.969 176.600 0.037 0.000 1.049 116 K CA 2.055 58.386 56.287 0.075 0.000 0.929 116 K CB -0.243 32.280 32.500 0.039 0.000 0.714 116 K HN 0.222 nan 8.250 nan 0.000 0.440 117 R N 1.239 121.739 120.500 0.001 0.000 2.105 117 R HA -0.045 4.310 4.340 0.024 0.000 0.239 117 R C 2.319 178.566 176.300 -0.089 0.000 1.135 117 R CA 1.422 57.508 56.100 -0.023 0.000 0.967 117 R CB -0.781 29.501 30.300 -0.029 0.000 0.861 117 R HN 0.364 nan 8.270 nan 0.000 0.442 118 L N -0.704 120.408 121.223 -0.186 0.000 2.046 118 L HA -0.207 4.147 4.340 0.024 0.000 0.208 118 L C 2.386 179.126 176.870 -0.218 0.000 1.077 118 L CA 1.427 56.074 54.840 -0.322 0.000 0.747 118 L CB -0.580 41.237 42.059 -0.403 0.000 0.896 118 L HN 0.350 nan 8.230 nan 0.000 0.432 119 H N -0.368 118.665 119.070 -0.063 0.000 2.428 119 H HA -0.100 4.471 4.556 0.024 0.000 0.296 119 H C 2.144 177.457 175.328 -0.025 0.000 1.062 119 H CA 1.118 57.142 56.048 -0.040 0.000 1.350 119 H CB 0.137 29.882 29.762 -0.028 0.000 1.403 119 H HN 0.451 nan 8.280 nan 0.000 0.533 120 E N 0.101 120.357 120.200 0.094 0.000 2.028 120 E HA -0.098 4.267 4.350 0.024 0.000 0.191 120 E C 2.400 179.032 176.600 0.053 0.000 0.988 120 E CA 0.943 57.380 56.400 0.062 0.000 0.799 120 E CB 0.166 29.894 29.700 0.047 0.000 0.755 120 E HN 0.078 nan 8.360 nan 0.000 0.447 121 V N 0.600 120.543 119.914 0.049 0.000 2.343 121 V HA -0.199 3.936 4.120 0.024 0.000 0.247 121 V C 2.270 178.398 176.094 0.055 0.000 1.051 121 V CA 1.989 64.334 62.300 0.075 0.000 1.036 121 V CB -0.788 31.117 31.823 0.136 0.000 0.654 121 V HN 0.434 nan 8.190 nan 0.000 0.451 122 G N -0.649 108.168 108.800 0.028 0.000 2.443 122 G HA2 -0.199 3.776 3.960 0.024 0.000 0.219 122 G HA3 -0.199 3.776 3.960 0.024 0.000 0.219 122 G C 1.768 176.683 174.900 0.026 0.000 1.131 122 G CA 0.501 45.608 45.100 0.012 0.000 0.775 122 G HN 0.459 nan 8.290 nan 0.000 0.547 123 R N -0.837 119.688 120.500 0.041 0.000 2.237 123 R HA 0.140 4.495 4.340 0.024 0.000 0.195 123 R C 2.382 178.698 176.300 0.025 0.000 0.956 123 R CA 1.340 57.459 56.100 0.032 0.000 1.029 123 R CB 0.306 30.627 30.300 0.034 0.000 0.972 123 R HN 0.463 nan 8.270 nan 0.000 0.493 124 T N -3.105 111.468 114.554 0.032 0.000 2.980 124 T HA 0.130 4.495 4.350 0.024 0.000 0.252 124 T C 0.478 175.199 174.700 0.034 0.000 0.962 124 T CA -0.326 61.791 62.100 0.028 0.000 0.932 124 T CB 0.489 69.373 68.868 0.027 0.000 1.188 124 T HN 0.110 nan 8.240 nan 0.000 0.500 125 E N 2.133 122.360 120.200 0.045 0.000 3.858 125 E HA 0.245 4.609 4.350 0.024 0.000 0.208 125 E C -2.178 174.464 176.600 0.069 0.000 1.041 125 E CA -1.817 54.615 56.400 0.054 0.000 1.368 125 E CB 1.282 31.017 29.700 0.058 0.000 1.176 125 E HN 0.298 nan 8.360 nan 0.000 0.448 126 P HA -0.277 nan 4.420 nan 0.000 0.219 126 P C 1.255 178.621 177.300 0.111 0.000 1.144 126 P CA 1.339 64.478 63.100 0.064 0.000 0.806 126 P CB 0.150 31.873 31.700 0.039 0.000 0.771 127 E N 0.388 120.648 120.200 0.099 0.000 2.401 127 E HA -0.126 4.239 4.350 0.024 0.000 0.199 127 E C 1.575 178.251 176.600 0.125 0.000 1.023 127 E CA 0.805 57.270 56.400 0.109 0.000 0.859 127 E CB -0.805 28.937 29.700 0.071 0.000 0.780 127 E HN 0.358 nan 8.360 nan 0.000 0.523 128 L N -0.025 121.278 121.223 0.133 0.000 2.616 128 L HA 0.106 4.461 4.340 0.024 0.000 0.229 128 L C 2.109 179.105 176.870 0.210 0.000 1.110 128 L CA -0.264 54.657 54.840 0.135 0.000 0.884 128 L CB -0.065 42.062 42.059 0.113 0.000 1.115 128 L HN 0.054 nan 8.230 nan 0.000 0.481 129 L N 0.207 121.580 121.223 0.251 0.000 2.079 129 L HA -0.190 4.165 4.340 0.024 0.000 0.210 129 L C 2.426 179.576 176.870 0.468 0.000 1.081 129 L CA 1.494 56.514 54.840 0.300 0.000 0.752 129 L CB -0.420 41.693 42.059 0.090 0.000 0.896 129 L HN 0.066 nan 8.230 nan 0.000 0.433 130 V N -0.556 119.674 119.914 0.526 0.000 2.828 130 V HA -0.274 3.860 4.120 0.024 0.000 0.260 130 V C 2.403 178.711 176.094 0.358 0.000 1.101 130 V CA 1.626 64.218 62.300 0.487 0.000 1.123 130 V CB -0.469 31.495 31.823 0.236 0.000 0.704 130 V HN 0.548 nan 8.190 nan 0.000 0.493 131 A N -1.382 121.575 122.820 0.227 0.000 1.970 131 A HA -0.139 4.196 4.320 0.024 0.000 0.216 131 A C 1.848 179.500 177.584 0.113 0.000 1.170 131 A CA 1.634 53.736 52.037 0.109 0.000 0.645 131 A CB -0.671 18.285 19.000 -0.074 0.000 0.816 131 A HN 0.754 nan 8.150 nan 0.000 0.447 132 H N -0.821 118.406 119.070 0.262 0.000 2.415 132 H HA 0.242 4.813 4.556 0.024 0.000 0.297 132 H C 2.431 177.887 175.328 0.212 0.000 1.048 132 H CA 0.951 57.114 56.048 0.191 0.000 1.365 132 H CB 0.048 29.884 29.762 0.123 0.000 1.421 132 H HN 0.506 nan 8.280 nan 0.000 0.533 133 A N 0.761 123.883 122.820 0.503 0.000 1.883 133 A HA -0.268 4.067 4.320 0.024 0.000 0.217 133 A C 2.121 180.054 177.584 0.582 0.000 1.186 133 A CA 1.842 54.273 52.037 0.657 0.000 0.624 133 A CB -1.093 18.494 19.000 0.978 0.000 0.822 133 A HN 0.607 nan 8.150 nan 0.000 0.444 134 Y N 1.311 121.878 120.300 0.446 0.000 2.097 134 Y HA -0.214 4.350 4.550 0.023 0.000 0.282 134 Y C 2.562 178.606 175.900 0.240 0.000 1.152 134 Y CA 2.540 60.867 58.100 0.378 0.000 1.136 134 Y CB -0.856 37.798 38.460 0.322 0.000 0.975 134 Y HN 0.289 nan 8.280 nan 0.000 0.498 135 T N 1.625 116.226 114.554 0.078 0.000 2.708 135 T HA -0.136 4.229 4.350 0.024 0.000 0.266 135 T C 1.913 176.499 174.700 -0.190 0.000 1.037 135 T CA 1.487 63.491 62.100 -0.160 0.000 1.146 135 T CB -0.167 68.652 68.868 -0.082 0.000 0.865 135 T HN 0.261 nan 8.240 nan 0.000 0.435 136 R N 0.137 120.572 120.500 -0.108 0.000 2.078 136 R HA 0.001 4.356 4.340 0.024 0.000 0.224 136 R C 2.359 178.628 176.300 -0.052 0.000 1.149 136 R CA 1.447 57.443 56.100 -0.173 0.000 0.916 136 R CB -1.102 28.924 30.300 -0.456 0.000 0.821 136 R HN 0.418 nan 8.270 nan 0.000 0.434 137 Y N 1.228 121.608 120.300 0.134 0.000 2.070 137 Y HA -0.223 4.344 4.550 0.030 0.000 0.280 137 Y C 2.448 178.267 175.900 -0.136 0.000 1.148 137 Y CA 1.179 59.310 58.100 0.052 0.000 1.125 137 Y CB -0.917 37.533 38.460 -0.017 0.000 0.975 137 Y HN -0.035 nan 8.280 nan 0.000 0.492 138 L N -0.291 120.912 121.223 -0.034 0.000 2.042 138 L HA -0.141 4.214 4.340 0.024 0.000 0.210 138 L C 2.604 179.418 176.870 -0.094 0.000 1.076 138 L CA 2.066 56.833 54.840 -0.121 0.000 0.749 138 L CB -1.529 40.443 42.059 -0.144 0.000 0.893 138 L HN 0.331 nan 8.230 nan 0.000 0.432 139 G N -1.291 107.453 108.800 -0.093 0.000 2.404 139 G HA2 -0.243 3.732 3.960 0.024 0.000 0.215 139 G HA3 -0.243 3.732 3.960 0.024 0.000 0.215 139 G C 1.303 176.254 174.900 0.085 0.000 1.174 139 G CA 0.729 45.835 45.100 0.010 0.000 0.780 139 G HN 0.322 nan 8.290 nan 0.000 0.537 140 D N 0.155 120.624 120.400 0.116 0.000 2.117 140 D HA -0.088 4.567 4.640 0.024 0.000 0.197 140 D C 2.350 178.733 176.300 0.138 0.000 0.987 140 D CA 0.454 54.583 54.000 0.215 0.000 0.829 140 D CB -0.323 40.680 40.800 0.337 0.000 0.961 140 D HN 0.172 nan 8.370 nan 0.000 0.460 141 L N 0.762 121.935 121.223 -0.082 0.000 2.191 141 L HA -0.062 4.293 4.340 0.024 0.000 0.212 141 L C 1.980 178.798 176.870 -0.087 0.000 1.103 141 L CA 1.418 56.069 54.840 -0.315 0.000 0.769 141 L CB -0.590 41.119 42.059 -0.585 0.000 0.908 141 L HN -0.157 nan 8.230 nan 0.000 0.438 142 S N -1.085 114.612 115.700 -0.005 0.000 2.489 142 S HA 0.069 4.553 4.470 0.024 0.000 0.228 142 S C 1.633 176.292 174.600 0.100 0.000 0.995 142 S CA 0.809 59.036 58.200 0.045 0.000 0.934 142 S CB -0.076 63.164 63.200 0.066 0.000 0.771 142 S HN 0.652 nan 8.310 nan 0.000 0.522 143 G N 0.307 109.198 108.800 0.153 0.000 2.727 143 G HA2 0.273 4.248 3.960 0.024 0.000 0.207 143 G HA3 0.273 4.248 3.960 0.024 0.000 0.207 143 G C 1.242 176.303 174.900 0.268 0.000 1.060 143 G CA 0.347 45.572 45.100 0.208 0.000 0.814 143 G HN 0.464 nan 8.290 nan 0.000 0.576 144 G N 1.125 110.117 108.800 0.320 0.000 2.568 144 G HA2 -0.159 3.816 3.960 0.024 0.000 0.220 144 G HA3 -0.159 3.816 3.960 0.024 0.000 0.220 144 G C 1.562 176.628 174.900 0.277 0.000 1.104 144 G CA 1.457 46.825 45.100 0.446 0.000 0.738 144 G HN 0.594 nan 8.290 nan 0.000 0.574 145 Q N -0.353 119.545 119.800 0.162 0.000 2.205 145 Q HA 0.095 4.450 4.340 0.024 0.000 0.193 145 Q C 2.493 178.521 176.000 0.046 0.000 0.995 145 Q CA 0.838 56.693 55.803 0.086 0.000 0.842 145 Q CB -0.632 28.143 28.738 0.063 0.000 0.941 145 Q HN 0.205 nan 8.270 nan 0.000 0.515 146 V N 1.953 121.897 119.914 0.050 0.000 2.469 146 V HA -0.253 3.881 4.120 0.024 0.000 0.251 146 V C 2.389 178.484 176.094 0.002 0.000 1.064 146 V CA 1.589 63.904 62.300 0.025 0.000 1.066 146 V CB -0.871 30.977 31.823 0.042 0.000 0.667 146 V HN 0.303 nan 8.190 nan 0.000 0.461 147 L N 0.167 121.411 121.223 0.035 0.000 2.023 147 L HA -0.169 4.185 4.340 0.024 0.000 0.205 147 L C 2.733 179.466 176.870 -0.228 0.000 1.073 147 L CA 2.164 56.997 54.840 -0.012 0.000 0.745 147 L CB -0.415 41.755 42.059 0.186 0.000 0.900 147 L HN 0.328 nan 8.230 nan 0.000 0.435 148 K N -0.052 120.166 120.400 -0.303 0.000 2.144 148 K HA -0.298 4.037 4.320 0.024 0.000 0.209 148 K C 2.260 178.704 176.600 -0.260 0.000 1.047 148 K CA 1.658 57.668 56.287 -0.462 0.000 0.927 148 K CB -0.069 32.339 32.500 -0.154 0.000 0.716 148 K HN 0.106 nan 8.250 nan 0.000 0.454 149 K N 1.023 121.331 120.400 -0.153 0.000 1.973 149 K HA -0.122 4.213 4.320 0.024 0.000 0.210 149 K C 2.104 178.619 176.600 -0.141 0.000 1.045 149 K CA 1.401 57.618 56.287 -0.116 0.000 0.937 149 K CB -0.505 31.952 32.500 -0.073 0.000 0.721 149 K HN 0.104 nan 8.250 nan 0.000 0.438 150 I N 1.793 122.277 120.570 -0.144 0.000 2.121 150 I HA -0.362 3.822 4.170 0.024 0.000 0.243 150 I C 2.326 178.310 176.117 -0.221 0.000 1.047 150 I CA 1.790 62.985 61.300 -0.175 0.000 1.308 150 I CB -1.198 36.686 38.000 -0.192 0.000 1.015 150 I HN 0.279 nan 8.210 nan 0.000 0.410 151 A N 0.231 122.898 122.820 -0.256 0.000 2.125 151 A HA -0.334 4.001 4.320 0.024 0.000 0.199 151 A C 2.142 179.588 177.584 -0.230 0.000 1.193 151 A CA 2.470 54.364 52.037 -0.238 0.000 0.747 151 A CB -1.393 17.464 19.000 -0.239 0.000 0.853 151 A HN 0.604 nan 8.150 nan 0.000 0.513 152 Q N -1.024 118.658 119.800 -0.197 0.000 1.968 152 Q HA -0.361 3.994 4.340 0.024 0.000 0.216 152 Q C 2.011 177.937 176.000 -0.122 0.000 1.037 152 Q CA 2.347 58.066 55.803 -0.139 0.000 0.889 152 Q CB -0.631 28.044 28.738 -0.104 0.000 0.998 152 Q HN 0.535 nan 8.270 nan 0.000 0.417 153 K N 1.074 121.408 120.400 -0.110 0.000 2.020 153 K HA -0.140 4.194 4.320 0.024 0.000 0.212 153 K C 1.865 178.407 176.600 -0.097 0.000 1.050 153 K CA 1.864 58.096 56.287 -0.091 0.000 0.929 153 K CB -0.599 31.854 32.500 -0.079 0.000 0.714 153 K HN 0.424 nan 8.250 nan 0.000 0.443 154 A N 1.034 123.781 122.820 -0.122 0.000 2.261 154 A HA 0.161 4.496 4.320 0.024 0.000 0.208 154 A C 1.270 178.771 177.584 -0.138 0.000 1.223 154 A CA 0.120 52.081 52.037 -0.127 0.000 0.833 154 A CB -0.172 18.737 19.000 -0.151 0.000 0.830 154 A HN 0.331 nan 8.150 nan 0.000 0.483 155 L N -1.689 119.449 121.223 -0.141 0.000 2.931 155 L HA 0.333 4.688 4.340 0.024 0.000 0.237 155 L C -0.025 176.799 176.870 -0.076 0.000 1.986 155 L CA -0.847 53.906 54.840 -0.146 0.000 2.186 155 L CB 0.713 42.608 42.059 -0.274 0.000 2.326 155 L HN 0.344 nan 8.230 nan 0.000 0.575 156 D N -0.089 120.291 120.400 -0.034 0.000 2.312 156 D HA 0.383 5.038 4.640 0.024 0.000 0.290 156 D C -0.680 175.594 176.300 -0.043 0.000 1.170 156 D CA -0.093 53.896 54.000 -0.018 0.000 1.085 156 D CB 0.400 41.208 40.800 0.013 0.000 1.154 156 D HN 0.167 nan 8.370 nan 0.000 0.535 157 L N -1.298 119.898 121.223 -0.045 0.000 2.403 157 L HA 0.388 4.742 4.340 0.024 0.000 0.253 157 L C -2.438 174.418 176.870 -0.024 0.000 1.045 157 L CA -1.935 52.888 54.840 -0.028 0.000 0.845 157 L CB 1.552 43.562 42.059 -0.081 0.000 1.447 157 L HN 0.201 nan 8.230 nan 0.000 0.411 158 P HA -0.083 nan 4.420 nan 0.000 0.271 158 P C 0.174 177.458 177.300 -0.026 0.000 1.228 158 P CA -0.138 62.963 63.100 0.002 0.000 0.797 158 P CB 0.400 32.121 31.700 0.036 0.000 0.914 159 S N -0.177 115.505 115.700 -0.029 0.000 3.612 159 S HA 0.002 4.487 4.470 0.024 0.000 0.214 159 S C 1.531 176.094 174.600 -0.062 0.000 1.178 159 S CA 0.337 58.510 58.200 -0.045 0.000 1.121 159 S CB -1.404 61.775 63.200 -0.035 0.000 1.344 159 S HN 0.511 nan 8.310 nan 0.000 0.447 160 S N 1.361 117.001 115.700 -0.099 0.000 2.335 160 S HA 0.148 4.632 4.470 0.024 0.000 0.217 160 S C 1.876 176.362 174.600 -0.190 0.000 1.032 160 S CA 0.758 58.868 58.200 -0.150 0.000 0.985 160 S CB -1.218 61.779 63.200 -0.338 0.000 0.896 160 S HN 1.308 nan 8.310 nan 0.000 0.445 161 G N 1.273 109.941 108.800 -0.221 0.000 2.143 161 G HA2 -0.203 3.772 3.960 0.024 0.000 0.248 161 G HA3 -0.203 3.772 3.960 0.024 0.000 0.248 161 G C -0.218 174.522 174.900 -0.267 0.000 0.991 161 G CA 0.480 45.465 45.100 -0.192 0.000 0.689 161 G HN 0.690 nan 8.290 nan 0.000 0.522 162 E N -2.271 117.632 120.200 -0.494 0.000 2.433 162 E HA 0.569 4.934 4.350 0.024 0.000 0.278 162 E C 0.848 176.814 176.600 -1.058 0.000 0.976 162 E CA -0.634 55.381 56.400 -0.641 0.000 0.793 162 E CB 1.466 30.799 29.700 -0.611 0.000 1.311 162 E HN 1.256 nan 8.360 nan 0.000 0.460 163 G N 0.287 108.691 108.800 -0.661 0.000 2.213 163 G HA2 -0.244 3.731 3.960 0.024 0.000 0.236 163 G HA3 -0.244 3.731 3.960 0.024 0.000 0.236 163 G C 0.403 175.495 174.900 0.320 0.000 0.991 163 G CA 0.181 45.070 45.100 -0.352 0.000 0.629 163 G HN 0.346 nan 8.290 nan 0.000 0.517 164 L N 0.318 121.647 121.223 0.176 0.000 3.289 164 L HA 0.557 4.912 4.340 0.024 0.000 0.291 164 L C 2.210 179.279 176.870 0.332 0.000 1.279 164 L CA 0.397 55.496 54.840 0.432 0.000 1.025 164 L CB 0.460 42.719 42.059 0.333 0.000 1.413 164 L HN 0.246 nan 8.230 nan 0.000 0.593 165 A N 0.491 123.406 122.820 0.158 0.000 1.969 165 A HA -0.214 4.121 4.320 0.024 0.000 0.218 165 A C 1.970 179.519 177.584 -0.058 0.000 1.169 165 A CA 1.117 53.169 52.037 0.024 0.000 0.635 165 A CB -0.434 18.543 19.000 -0.039 0.000 0.810 165 A HN 0.497 nan 8.150 nan 0.000 0.445 166 F N 0.052 119.888 119.950 -0.191 0.000 2.192 166 F HA -0.195 4.348 4.527 0.027 0.000 0.301 166 F C 1.401 176.874 175.800 -0.545 0.000 1.079 166 F CA 1.511 59.232 58.000 -0.465 0.000 1.303 166 F CB -0.349 38.313 39.000 -0.562 0.000 1.024 166 F HN 0.201 nan 8.300 nan 0.000 0.494 167 F N 0.134 120.005 119.950 -0.133 0.000 2.802 167 F HA 0.099 4.641 4.527 0.024 0.000 0.300 167 F C 0.790 176.503 175.800 -0.145 0.000 1.168 167 F CA 0.467 58.384 58.000 -0.138 0.000 1.433 167 F CB -0.696 38.374 39.000 0.118 0.000 1.115 167 F HN -0.275 nan 8.300 nan 0.000 0.582 168 T N 0.739 115.225 114.554 -0.114 0.000 2.786 168 T HA 0.342 4.707 4.350 0.024 0.000 0.283 168 T C -0.747 173.792 174.700 -0.269 0.000 0.992 168 T CA -0.352 61.703 62.100 -0.076 0.000 0.954 168 T CB 0.514 69.359 68.868 -0.038 0.000 0.934 168 T HN -0.251 nan 8.240 nan 0.000 0.440 169 F N 5.561 125.375 119.950 -0.226 0.000 2.368 169 F HA 0.298 4.839 4.527 0.024 0.000 0.362 169 F C -1.083 174.591 175.800 -0.210 0.000 1.137 169 F CA -2.425 55.410 58.000 -0.275 0.000 1.161 169 F CB 1.055 39.853 39.000 -0.336 0.000 1.265 169 F HN 0.399 nan 8.300 nan 0.000 0.530 170 P HA -0.061 nan 4.420 nan 0.000 0.224 170 P C 0.132 177.407 177.300 -0.042 0.000 1.157 170 P CA 1.052 64.120 63.100 -0.054 0.000 0.799 170 P CB 0.262 31.920 31.700 -0.070 0.000 0.809 171 N N -0.248 118.420 118.700 -0.053 0.000 2.362 171 N HA 0.184 4.938 4.740 0.024 0.000 0.204 171 N C 0.040 175.498 175.510 -0.086 0.000 1.166 171 N CA 0.031 53.055 53.050 -0.044 0.000 0.831 171 N CB -0.178 38.298 38.487 -0.018 0.000 1.008 171 N HN 0.200 nan 8.380 nan 0.000 0.472 172 I N 0.388 120.891 120.570 -0.111 0.000 2.448 172 I HA 0.271 4.455 4.170 0.024 0.000 0.281 172 I C 0.710 176.782 176.117 -0.074 0.000 1.027 172 I CA -0.471 60.734 61.300 -0.159 0.000 1.111 172 I CB 1.664 39.452 38.000 -0.353 0.000 1.236 172 I HN 0.023 nan 8.210 nan 0.000 0.452 173 A N 4.306 127.106 122.820 -0.033 0.000 1.898 173 A HA -0.015 4.320 4.320 0.024 0.000 0.216 173 A C 1.050 178.627 177.584 -0.012 0.000 1.181 173 A CA 1.358 53.387 52.037 -0.014 0.000 0.620 173 A CB -0.056 18.945 19.000 0.001 0.000 0.819 173 A HN 0.647 nan 8.150 nan 0.000 0.442 174 S N -2.678 113.019 115.700 -0.005 0.000 2.557 174 S HA 0.660 5.145 4.470 0.024 0.000 0.291 174 S C 0.508 175.107 174.600 -0.002 0.000 1.116 174 S CA 0.016 58.214 58.200 -0.003 0.000 0.992 174 S CB 1.828 65.032 63.200 0.007 0.000 1.028 174 S HN 0.902 nan 8.310 nan 0.000 0.484 175 A N 3.380 126.184 122.820 -0.026 0.000 1.930 175 A HA 0.065 4.400 4.320 0.024 0.000 0.217 175 A C 2.060 179.653 177.584 0.014 0.000 1.175 175 A CA 2.090 54.101 52.037 -0.044 0.000 0.627 175 A CB -1.644 17.310 19.000 -0.077 0.000 0.815 175 A HN 0.877 nan 8.150 nan 0.000 0.443 176 T N 0.282 114.842 114.554 0.010 0.000 2.622 176 T HA -0.164 4.200 4.350 0.024 0.000 0.266 176 T C 1.931 176.640 174.700 0.015 0.000 1.047 176 T CA 1.756 63.863 62.100 0.013 0.000 1.159 176 T CB -0.233 68.640 68.868 0.009 0.000 0.863 176 T HN 0.498 nan 8.240 nan 0.000 0.422 177 K N -0.036 120.377 120.400 0.021 0.000 2.147 177 K HA -0.044 4.291 4.320 0.024 0.000 0.205 177 K C 2.056 178.658 176.600 0.003 0.000 1.049 177 K CA 1.047 57.341 56.287 0.013 0.000 0.936 177 K CB -0.315 32.198 32.500 0.022 0.000 0.722 177 K HN 0.321 nan 8.250 nan 0.000 0.446 178 F N 2.302 122.183 119.950 -0.115 0.000 2.128 178 F HA -0.116 4.423 4.527 0.019 0.000 0.295 178 F C 2.047 177.754 175.800 -0.155 0.000 1.100 178 F CA 1.356 59.246 58.000 -0.183 0.000 1.260 178 F CB 0.072 38.921 39.000 -0.251 0.000 1.009 178 F HN -0.174 nan 8.300 nan 0.000 0.476 179 K N 0.105 120.491 120.400 -0.024 0.000 2.001 179 K HA -0.281 4.053 4.320 0.024 0.000 0.214 179 K C 2.083 178.641 176.600 -0.070 0.000 1.050 179 K CA 2.286 58.551 56.287 -0.037 0.000 0.934 179 K CB -0.492 32.023 32.500 0.025 0.000 0.718 179 K HN 0.409 nan 8.250 nan 0.000 0.443 180 Q N 0.371 120.135 119.800 -0.060 0.000 2.133 180 Q HA -0.227 4.128 4.340 0.024 0.000 0.208 180 Q C 2.194 178.135 176.000 -0.099 0.000 0.991 180 Q CA 1.586 57.357 55.803 -0.054 0.000 0.867 180 Q CB -0.252 28.463 28.738 -0.038 0.000 0.911 180 Q HN 0.228 nan 8.270 nan 0.000 0.417 181 L N -0.750 120.356 121.223 -0.195 0.000 2.156 181 L HA -0.130 4.225 4.340 0.024 0.000 0.208 181 L C 2.027 178.744 176.870 -0.256 0.000 1.095 181 L CA 1.570 56.275 54.840 -0.225 0.000 0.770 181 L CB -0.524 41.352 42.059 -0.305 0.000 0.914 181 L HN 0.142 nan 8.230 nan 0.000 0.439 182 Y N 0.356 120.322 120.300 -0.557 0.000 2.163 182 Y HA -0.179 4.384 4.550 0.021 0.000 0.288 182 Y C 2.689 178.514 175.900 -0.124 0.000 1.136 182 Y CA 1.765 59.618 58.100 -0.412 0.000 1.147 182 Y CB -0.080 38.070 38.460 -0.516 0.000 0.987 182 Y HN 0.120 nan 8.280 nan 0.000 0.509 183 R N -0.697 119.813 120.500 0.016 0.000 2.080 183 R HA -0.206 4.149 4.340 0.024 0.000 0.236 183 R C 2.666 178.927 176.300 -0.066 0.000 1.137 183 R CA 1.563 57.664 56.100 0.002 0.000 0.943 183 R CB -0.919 29.405 30.300 0.041 0.000 0.846 183 R HN 0.292 nan 8.270 nan 0.000 0.431 184 S N 0.511 116.173 115.700 -0.063 0.000 2.378 184 S HA -0.212 4.273 4.470 0.024 0.000 0.229 184 S C 1.969 176.522 174.600 -0.079 0.000 1.052 184 S CA 1.423 59.587 58.200 -0.060 0.000 1.084 184 S CB -0.099 63.071 63.200 -0.050 0.000 0.950 184 S HN 0.232 nan 8.310 nan 0.000 0.440 185 R N 0.053 120.490 120.500 -0.105 0.000 2.189 185 R HA 0.138 4.493 4.340 0.024 0.000 0.218 185 R C 2.346 178.533 176.300 -0.189 0.000 1.074 185 R CA 0.913 56.940 56.100 -0.122 0.000 0.991 185 R CB -0.597 29.658 30.300 -0.075 0.000 0.883 185 R HN 0.550 nan 8.270 nan 0.000 0.457 186 M N 0.655 120.118 119.600 -0.228 0.000 2.229 186 M HA -0.102 4.393 4.480 0.024 0.000 0.264 186 M C 0.938 177.164 176.300 -0.124 0.000 1.063 186 M CA 1.273 56.451 55.300 -0.203 0.000 1.114 186 M CB -0.108 32.388 32.600 -0.173 0.000 1.387 186 M HN 0.003 nan 8.290 nan 0.000 0.420 187 N N -0.163 118.479 118.700 -0.097 0.000 2.515 187 N HA -0.032 4.722 4.740 0.024 0.000 0.185 187 N C 1.202 176.676 175.510 -0.060 0.000 1.109 187 N CA 1.053 54.061 53.050 -0.069 0.000 0.903 187 N CB -0.096 38.358 38.487 -0.054 0.000 0.969 187 N HN 0.327 nan 8.380 nan 0.000 0.450 188 S N -0.786 114.873 115.700 -0.068 0.000 2.593 188 S HA 0.224 4.708 4.470 0.024 0.000 0.236 188 S C 0.290 174.855 174.600 -0.059 0.000 0.991 188 S CA -0.559 57.608 58.200 -0.055 0.000 0.963 188 S CB 0.003 63.173 63.200 -0.051 0.000 0.865 188 S HN -0.045 nan 8.310 nan 0.000 0.488 189 L N 3.607 124.788 121.223 -0.071 0.000 2.462 189 L HA 0.351 4.706 4.340 0.024 0.000 0.272 189 L C -0.080 176.766 176.870 -0.040 0.000 1.166 189 L CA 0.542 55.344 54.840 -0.064 0.000 0.880 189 L CB 0.140 42.154 42.059 -0.074 0.000 1.142 189 L HN 0.227 nan 8.230 nan 0.000 0.473 190 E N 6.173 126.356 120.200 -0.028 0.000 2.227 190 E HA 0.436 4.801 4.350 0.024 0.000 0.282 190 E C -0.608 175.986 176.600 -0.009 0.000 1.015 190 E CA -0.097 56.292 56.400 -0.018 0.000 0.823 190 E CB 1.721 31.413 29.700 -0.014 0.000 1.081 190 E HN 0.573 nan 8.360 nan 0.000 0.396 191 M N 1.318 120.913 119.600 -0.008 0.000 2.365 191 M HA 0.127 4.622 4.480 0.024 0.000 0.288 191 M C -0.705 175.592 176.300 -0.004 0.000 1.152 191 M CA -0.442 54.856 55.300 -0.003 0.000 0.948 191 M CB 2.133 34.728 32.600 -0.008 0.000 1.729 191 M HN 0.516 nan 8.290 nan 0.000 0.487 192 T N 0.750 115.304 114.554 0.000 0.000 2.868 192 T HA 0.409 4.774 4.350 0.024 0.000 0.292 192 T C -2.301 172.397 174.700 -0.003 0.000 1.028 192 T CA -1.203 60.896 62.100 -0.001 0.000 1.059 192 T CB 0.568 69.437 68.868 0.001 0.000 0.991 192 T HN 0.453 nan 8.240 nan 0.000 0.531 193 P HA 0.043 nan 4.420 nan 0.000 0.222 193 P C 1.378 178.674 177.300 -0.006 0.000 1.147 193 P CA 0.986 64.081 63.100 -0.007 0.000 0.790 193 P CB -0.190 31.506 31.700 -0.007 0.000 0.780 194 A N -0.706 122.112 122.820 -0.002 0.000 1.874 194 A HA -0.084 4.251 4.320 0.024 0.000 0.214 194 A C 2.276 179.862 177.584 0.002 0.000 1.189 194 A CA 1.312 53.349 52.037 0.000 0.000 0.615 194 A CB -1.483 17.518 19.000 0.002 0.000 0.830 194 A HN -0.008 nan 8.150 nan 0.000 0.443 195 V N 0.393 120.310 119.914 0.005 0.000 2.295 195 V HA -0.275 3.860 4.120 0.024 0.000 0.246 195 V C 2.665 178.762 176.094 0.005 0.000 1.049 195 V CA 2.353 64.659 62.300 0.010 0.000 1.024 195 V CB -0.835 30.996 31.823 0.014 0.000 0.648 195 V HN 0.666 nan 8.190 nan 0.000 0.447 196 R N -0.121 120.377 120.500 -0.003 0.000 2.091 196 R HA -0.274 4.080 4.340 0.024 0.000 0.238 196 R C 2.404 178.695 176.300 -0.015 0.000 1.136 196 R CA 2.189 58.282 56.100 -0.012 0.000 0.959 196 R CB -0.280 30.009 30.300 -0.018 0.000 0.856 196 R HN 0.501 nan 8.270 nan 0.000 0.437 197 Q N 0.630 120.423 119.800 -0.011 0.000 2.124 197 Q HA -0.132 4.223 4.340 0.024 0.000 0.202 197 Q C 1.926 177.921 176.000 -0.009 0.000 0.977 197 Q CA 1.753 57.548 55.803 -0.012 0.000 0.850 197 Q CB -0.041 28.692 28.738 -0.009 0.000 0.901 197 Q HN 0.314 nan 8.270 nan 0.000 0.429 198 R N -0.997 119.502 120.500 -0.002 0.000 2.066 198 R HA -0.049 4.306 4.340 0.024 0.000 0.232 198 R C 2.280 178.582 176.300 0.002 0.000 1.131 198 R CA 1.345 57.447 56.100 0.004 0.000 0.955 198 R CB -0.437 29.870 30.300 0.013 0.000 0.851 198 R HN 0.168 nan 8.270 nan 0.000 0.432 199 V N 1.921 121.837 119.914 0.003 0.000 2.282 199 V HA -0.296 3.839 4.120 0.024 0.000 0.249 199 V C 2.407 178.489 176.094 -0.019 0.000 1.057 199 V CA 1.639 63.938 62.300 -0.001 0.000 1.032 199 V CB -0.461 31.364 31.823 0.002 0.000 0.645 199 V HN 0.275 nan 8.190 nan 0.000 0.447 200 I N -0.003 120.551 120.570 -0.027 0.000 2.151 200 I HA -0.194 3.991 4.170 0.024 0.000 0.243 200 I C 2.563 178.669 176.117 -0.019 0.000 1.080 200 I CA 1.680 62.958 61.300 -0.036 0.000 1.339 200 I CB -1.191 36.786 38.000 -0.038 0.000 1.039 200 I HN 0.398 nan 8.210 nan 0.000 0.409 201 E N 0.299 120.491 120.200 -0.013 0.000 2.274 201 E HA -0.206 4.159 4.350 0.024 0.000 0.194 201 E C 1.980 178.578 176.600 -0.003 0.000 0.996 201 E CA 0.627 57.023 56.400 -0.006 0.000 0.840 201 E CB -0.096 29.602 29.700 -0.004 0.000 0.772 201 E HN 0.468 nan 8.360 nan 0.000 0.491 202 E N 1.034 121.224 120.200 -0.017 0.000 2.107 202 E HA -0.025 4.340 4.350 0.024 0.000 0.191 202 E C 1.887 178.441 176.600 -0.076 0.000 0.982 202 E CA 1.064 57.428 56.400 -0.059 0.000 0.809 202 E CB -0.158 29.486 29.700 -0.093 0.000 0.756 202 E HN 0.170 nan 8.360 nan 0.000 0.459 203 A N 0.553 123.376 122.820 0.005 0.000 1.908 203 A HA -0.238 4.096 4.320 0.024 0.000 0.218 203 A C 2.037 179.786 177.584 0.275 0.000 1.181 203 A CA 1.987 54.122 52.037 0.164 0.000 0.627 203 A CB -0.412 18.695 19.000 0.178 0.000 0.818 203 A HN 0.140 nan 8.150 nan 0.000 0.445 204 K N -0.831 119.641 120.400 0.119 0.000 2.025 204 K HA -0.038 4.297 4.320 0.024 0.000 0.207 204 K C 2.143 178.808 176.600 0.108 0.000 1.049 204 K CA 1.770 58.116 56.287 0.098 0.000 0.933 204 K CB -0.639 31.870 32.500 0.014 0.000 0.714 204 K HN 0.443 nan 8.250 nan 0.000 0.438 205 T N 0.939 115.520 114.554 0.045 0.000 2.665 205 T HA -0.253 4.111 4.350 0.024 0.000 0.268 205 T C 1.893 176.585 174.700 -0.014 0.000 1.035 205 T CA 1.629 63.736 62.100 0.011 0.000 1.151 205 T CB -0.543 68.332 68.868 0.011 0.000 0.862 205 T HN 0.358 nan 8.240 nan 0.000 0.438 206 A N 1.007 123.827 122.820 -0.000 0.000 1.873 206 A HA -0.124 4.211 4.320 0.024 0.000 0.218 206 A C 2.038 179.538 177.584 -0.140 0.000 1.193 206 A CA 1.841 53.840 52.037 -0.064 0.000 0.629 206 A CB -1.271 17.706 19.000 -0.039 0.000 0.826 206 A HN 0.507 nan 8.150 nan 0.000 0.447 207 F N -0.133 119.772 119.950 -0.076 0.000 2.161 207 F HA -0.171 4.371 4.527 0.024 0.000 0.300 207 F C 2.172 177.889 175.800 -0.139 0.000 1.089 207 F CA 1.442 59.402 58.000 -0.066 0.000 1.282 207 F CB -0.314 38.697 39.000 0.018 0.000 1.010 207 F HN 0.122 nan 8.300 nan 0.000 0.485 208 L N -0.641 120.605 121.223 0.039 0.000 2.093 208 L HA -0.223 4.132 4.340 0.024 0.000 0.208 208 L C 2.315 179.075 176.870 -0.184 0.000 1.085 208 L CA 0.983 55.793 54.840 -0.050 0.000 0.755 208 L CB -0.664 41.375 42.059 -0.032 0.000 0.904 208 L HN 0.191 nan 8.230 nan 0.000 0.435 209 L N -0.462 120.574 121.223 -0.312 0.000 2.083 209 L HA -0.226 4.129 4.340 0.024 0.000 0.209 209 L C 2.414 178.973 176.870 -0.519 0.000 1.083 209 L CA 1.152 55.694 54.840 -0.497 0.000 0.752 209 L CB -0.615 40.894 42.059 -0.917 0.000 0.899 209 L HN 0.385 nan 8.230 nan 0.000 0.433 210 N N 0.249 118.624 118.700 -0.542 0.000 2.106 210 N HA -0.150 4.605 4.740 0.024 0.000 0.188 210 N C 1.980 176.915 175.510 -0.959 0.000 1.029 210 N CA 1.416 54.063 53.050 -0.671 0.000 0.848 210 N CB -0.053 38.085 38.487 -0.582 0.000 1.007 210 N HN 0.310 nan 8.380 nan 0.000 0.423 211 I N 1.939 122.211 120.570 -0.496 0.000 2.127 211 I HA -0.309 3.875 4.170 0.024 0.000 0.241 211 I C 2.335 178.347 176.117 -0.176 0.000 1.075 211 I CA 1.334 62.503 61.300 -0.217 0.000 1.334 211 I CB -0.269 37.724 38.000 -0.012 0.000 1.040 211 I HN 0.176 nan 8.210 nan 0.000 0.405 212 Q N -0.026 119.664 119.800 -0.183 0.000 2.181 212 Q HA -0.247 4.108 4.340 0.024 0.000 0.205 212 Q C 2.215 178.117 176.000 -0.164 0.000 0.980 212 Q CA 1.333 57.055 55.803 -0.135 0.000 0.862 212 Q CB -0.273 28.388 28.738 -0.127 0.000 0.905 212 Q HN 0.401 nan 8.270 nan 0.000 0.429 213 L N -0.071 120.989 121.223 -0.273 0.000 2.056 213 L HA -0.128 4.227 4.340 0.024 0.000 0.207 213 L C 1.792 178.516 176.870 -0.243 0.000 1.078 213 L CA 1.667 56.348 54.840 -0.266 0.000 0.749 213 L CB -0.457 41.420 42.059 -0.304 0.000 0.901 213 L HN 0.052 nan 8.230 nan 0.000 0.433 214 F N 0.502 120.309 119.950 -0.238 0.000 2.134 214 F HA -0.151 4.391 4.527 0.024 0.000 0.299 214 F C 2.538 178.197 175.800 -0.235 0.000 1.097 214 F CA 1.371 59.164 58.000 -0.346 0.000 1.264 214 F CB -1.125 37.795 39.000 -0.132 0.000 1.001 214 F HN 0.241 nan 8.300 nan 0.000 0.479 215 E N -0.254 119.985 120.200 0.065 0.000 2.150 215 E HA -0.201 4.163 4.350 0.024 0.000 0.193 215 E C 2.160 178.754 176.600 -0.010 0.000 0.985 215 E CA 0.951 57.376 56.400 0.041 0.000 0.814 215 E CB -0.223 29.497 29.700 0.034 0.000 0.752 215 E HN 0.480 nan 8.360 nan 0.000 0.466 216 E N 0.923 121.090 120.200 -0.054 0.000 2.106 216 E HA -0.164 4.201 4.350 0.024 0.000 0.192 216 E C 2.035 178.591 176.600 -0.072 0.000 0.984 216 E CA 0.617 56.981 56.400 -0.059 0.000 0.806 216 E CB 0.101 29.754 29.700 -0.078 0.000 0.750 216 E HN 0.247 nan 8.360 nan 0.000 0.458 217 L N 0.568 121.701 121.223 -0.149 0.000 2.156 217 L HA -0.116 4.239 4.340 0.024 0.000 0.208 217 L C 2.719 179.555 176.870 -0.057 0.000 1.095 217 L CA 0.578 55.309 54.840 -0.182 0.000 0.770 217 L CB -0.372 41.397 42.059 -0.483 0.000 0.914 217 L HN 0.153 nan 8.230 nan 0.000 0.439 218 Q N 0.133 119.931 119.800 -0.003 0.000 2.123 218 Q HA -0.217 4.137 4.340 0.024 0.000 0.199 218 Q C 1.996 178.004 176.000 0.013 0.000 0.966 218 Q CA 1.296 57.168 55.803 0.116 0.000 0.845 218 Q CB 0.053 28.888 28.738 0.162 0.000 0.907 218 Q HN 0.543 nan 8.270 nan 0.000 0.439 219 E N 0.503 120.696 120.200 -0.011 0.000 2.031 219 E HA -0.169 4.196 4.350 0.024 0.000 0.193 219 E C 2.123 178.646 176.600 -0.130 0.000 0.994 219 E CA 0.801 57.178 56.400 -0.038 0.000 0.800 219 E CB -0.035 29.672 29.700 0.013 0.000 0.752 219 E HN 0.264 nan 8.360 nan 0.000 0.447 220 L N 0.455 121.647 121.223 -0.052 0.000 2.131 220 L HA -0.163 4.191 4.340 0.024 0.000 0.210 220 L C 2.169 178.974 176.870 -0.110 0.000 1.092 220 L CA 0.716 55.546 54.840 -0.016 0.000 0.759 220 L CB -0.190 41.893 42.059 0.040 0.000 0.903 220 L HN 0.214 nan 8.230 nan 0.000 0.435 221 L N -0.510 120.660 121.223 -0.087 0.000 2.629 221 L HA 0.108 4.463 4.340 0.024 0.000 0.230 221 L C 0.523 177.318 176.870 -0.126 0.000 1.151 221 L CA -0.085 54.730 54.840 -0.042 0.000 0.924 221 L CB -0.351 41.759 42.059 0.086 0.000 1.137 221 L HN 0.287 nan 8.230 nan 0.000 0.457 222 T N -3.533 110.817 114.554 -0.341 0.000 2.916 222 T HA 0.647 5.011 4.350 0.024 0.000 0.298 222 T C -0.662 173.696 174.700 -0.569 0.000 1.031 222 T CA -0.671 61.255 62.100 -0.289 0.000 0.993 222 T CB 2.361 71.156 68.868 -0.122 0.000 1.045 222 T HN -0.023 nan 8.240 nan 0.000 0.454 223 H N 0.000 119.092 119.070 0.037 0.000 2.539 223 H HA 0.000 4.571 4.556 0.025 0.000 0.296 223 H CA 0.000 56.066 56.048 0.030 0.000 1.023 223 H CB 0.000 29.779 29.762 0.029 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496