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 1v5h_1_A DATA FIRST_RESID 21 DATA SEQUENCE EAERKAVQAM WARLYANCED VGVAILVRFF VNFPSAKQYF SQFKHMEDPL DATA SEQUENCE EMERSPQLRK HACRVMGALN TVVENLHDPD KVSSVLALVG KAHALKHKVE DATA SEQUENCE PVYFKILSGV ILEVVAEEFA SDFPPETQRA WAKLRGLIYS HVTAAYKEVG DATA SEQUENCE W 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 21 E HA 0.000 nan 4.350 nan 0.000 0.291 21 E C 0.000 176.558 176.600 -0.071 0.000 1.382 21 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 21 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 22 A N 1.486 124.272 122.820 -0.057 0.000 2.139 22 A HA -0.201 4.118 4.320 -0.001 0.000 0.221 22 A C 1.816 179.355 177.584 -0.075 0.000 1.159 22 A CA 1.796 53.798 52.037 -0.057 0.000 0.662 22 A CB -0.876 18.098 19.000 -0.043 0.000 0.796 22 A HN 0.479 nan 8.150 nan 0.000 0.463 23 E N -0.379 119.767 120.200 -0.090 0.000 2.333 23 E HA -0.234 4.116 4.350 -0.001 0.000 0.198 23 E C 2.092 178.593 176.600 -0.166 0.000 1.007 23 E CA 1.006 57.336 56.400 -0.116 0.000 0.845 23 E CB -0.245 29.382 29.700 -0.122 0.000 0.766 23 E HN 0.862 nan 8.360 nan 0.000 0.507 24 R N 1.764 122.167 120.500 -0.162 0.000 2.081 24 R HA -0.148 4.191 4.340 -0.001 0.000 0.235 24 R C 2.172 178.374 176.300 -0.163 0.000 1.131 24 R CA 1.462 57.444 56.100 -0.197 0.000 0.960 24 R CB -0.264 29.947 30.300 -0.149 0.000 0.856 24 R HN -0.053 nan 8.270 nan 0.000 0.436 25 K N 0.680 121.017 120.400 -0.104 0.000 2.103 25 K HA -0.136 4.183 4.320 -0.001 0.000 0.207 25 K C 2.029 178.594 176.600 -0.059 0.000 1.048 25 K CA 1.560 57.807 56.287 -0.066 0.000 0.930 25 K CB -0.238 32.236 32.500 -0.043 0.000 0.716 25 K HN 0.355 nan 8.250 nan 0.000 0.444 26 A N 0.609 123.380 122.820 -0.081 0.000 1.933 26 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 26 A C 2.252 179.791 177.584 -0.076 0.000 1.175 26 A CA 1.595 53.596 52.037 -0.059 0.000 0.628 26 A CB -0.417 18.539 19.000 -0.074 0.000 0.814 26 A HN 0.174 nan 8.150 nan 0.000 0.444 27 V N -0.419 119.354 119.914 -0.235 0.000 2.302 27 V HA -0.249 3.870 4.120 -0.001 0.000 0.243 27 V C 2.567 178.586 176.094 -0.124 0.000 1.036 27 V CA 1.951 63.993 62.300 -0.431 0.000 1.020 27 V CB -0.939 30.358 31.823 -0.877 0.000 0.657 27 V HN 0.611 nan 8.190 nan 0.000 0.453 28 Q N -0.000 119.735 119.800 -0.108 0.000 2.152 28 Q HA -0.242 4.097 4.340 -0.001 0.000 0.206 28 Q C 2.305 178.385 176.000 0.133 0.000 0.985 28 Q CA 1.962 57.778 55.803 0.021 0.000 0.863 28 Q CB -0.384 28.343 28.738 -0.017 0.000 0.904 28 Q HN 0.685 nan 8.270 nan 0.000 0.422 29 A N 0.291 123.167 122.820 0.093 0.000 1.970 29 A HA -0.098 4.221 4.320 -0.001 0.000 0.216 29 A C 1.930 179.613 177.584 0.165 0.000 1.170 29 A CA 0.871 52.980 52.037 0.119 0.000 0.645 29 A CB -0.316 18.735 19.000 0.084 0.000 0.816 29 A HN 0.354 nan 8.150 nan 0.000 0.447 30 M N -1.456 118.231 119.600 0.144 0.000 2.193 30 M HA -0.044 4.435 4.480 -0.001 0.000 0.265 30 M C 2.079 178.467 176.300 0.146 0.000 1.071 30 M CA 1.422 56.708 55.300 -0.023 0.000 1.140 30 M CB -0.185 32.295 32.600 -0.200 0.000 1.369 30 M HN 0.753 nan 8.290 nan 0.000 0.423 31 W N 1.084 122.498 121.300 0.189 0.000 2.388 31 W HA -0.157 4.502 4.660 -0.001 0.000 0.294 31 W C 1.946 178.595 176.519 0.216 0.000 1.212 31 W CA 1.753 59.245 57.345 0.245 0.000 1.271 31 W CB -0.388 29.194 29.460 0.203 0.000 1.126 31 W HN 0.342 nan 8.180 nan 0.000 0.535 32 A N 1.435 124.394 122.820 0.231 0.000 1.883 32 A HA -0.226 4.094 4.320 -0.001 0.000 0.217 32 A C 2.119 179.762 177.584 0.099 0.000 1.186 32 A CA 1.698 53.833 52.037 0.164 0.000 0.624 32 A CB -0.944 18.165 19.000 0.183 0.000 0.822 32 A HN 0.177 nan 8.150 nan 0.000 0.444 33 R N -0.729 119.858 120.500 0.145 0.000 2.070 33 R HA -0.075 4.264 4.340 -0.001 0.000 0.233 33 R C 2.240 178.587 176.300 0.078 0.000 1.137 33 R CA 1.339 57.522 56.100 0.138 0.000 0.945 33 R CB -1.207 29.238 30.300 0.243 0.000 0.845 33 R HN 0.620 nan 8.270 nan 0.000 0.430 34 L N -0.126 121.173 121.223 0.128 0.000 2.021 34 L HA -0.268 4.071 4.340 -0.001 0.000 0.215 34 L C 2.229 178.992 176.870 -0.178 0.000 1.074 34 L CA 1.688 56.530 54.840 0.004 0.000 0.760 34 L CB -0.422 41.631 42.059 -0.011 0.000 0.889 34 L HN 0.198 nan 8.230 nan 0.000 0.433 35 Y N -0.376 119.621 120.300 -0.505 0.000 2.632 35 Y HA -0.025 4.524 4.550 -0.001 0.000 0.301 35 Y C 1.557 177.332 175.900 -0.207 0.000 1.172 35 Y CA 0.767 58.580 58.100 -0.479 0.000 1.328 35 Y CB -0.013 38.065 38.460 -0.637 0.000 1.016 35 Y HN 0.206 nan 8.280 nan 0.000 0.529 36 A N -0.917 121.805 122.820 -0.164 0.000 2.585 36 A HA 0.131 4.450 4.320 -0.001 0.000 0.266 36 A C 1.327 178.839 177.584 -0.121 0.000 1.178 36 A CA 0.233 52.170 52.037 -0.166 0.000 0.966 36 A CB -0.568 18.392 19.000 -0.066 0.000 1.170 36 A HN 0.508 nan 8.150 nan 0.000 0.558 37 N N -0.878 117.756 118.700 -0.110 0.000 2.573 37 N HA -0.093 4.647 4.740 -0.001 0.000 0.187 37 N C 0.718 176.172 175.510 -0.093 0.000 1.107 37 N CA 0.981 53.978 53.050 -0.089 0.000 0.918 37 N CB -1.106 37.330 38.487 -0.086 0.000 0.966 37 N HN 0.348 nan 8.380 nan 0.000 0.448 38 C N -0.201 119.030 119.300 -0.116 0.000 4.252 38 C HA -0.177 4.282 4.460 -0.001 0.000 0.285 38 C C 0.555 175.495 174.990 -0.083 0.000 1.466 38 C CA 1.049 60.007 59.018 -0.101 0.000 1.946 38 C CB -2.608 25.083 27.740 -0.082 0.000 1.366 38 C HN 0.819 nan 8.230 nan 0.000 0.783 39 E N 0.853 121.002 120.200 -0.085 0.000 2.597 39 E HA 0.368 4.717 4.350 -0.001 0.000 0.235 39 E C -0.002 176.555 176.600 -0.072 0.000 1.155 39 E CA -0.256 56.101 56.400 -0.072 0.000 1.199 39 E CB 0.063 29.720 29.700 -0.071 0.000 1.409 39 E HN 0.618 nan 8.360 nan 0.000 0.453 40 D N 1.631 121.987 120.400 -0.072 0.000 5.290 40 D HA -0.169 4.470 4.640 -0.001 0.000 0.213 40 D C 0.687 176.955 176.300 -0.053 0.000 1.366 40 D CA 0.254 54.214 54.000 -0.067 0.000 0.836 40 D CB 0.387 41.154 40.800 -0.055 0.000 1.333 40 D HN 0.194 nan 8.370 nan 0.000 0.758 41 V N 3.065 122.944 119.914 -0.058 0.000 2.649 41 V HA -0.015 4.104 4.120 -0.001 0.000 0.248 41 V C 2.623 178.706 176.094 -0.019 0.000 1.054 41 V CA 1.584 63.857 62.300 -0.045 0.000 1.073 41 V CB -0.433 31.354 31.823 -0.060 0.000 0.699 41 V HN 0.696 nan 8.190 nan 0.000 0.463 42 G N 0.172 108.968 108.800 -0.007 0.000 2.442 42 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.219 42 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.219 42 G C 1.613 176.521 174.900 0.012 0.000 1.141 42 G CA 1.375 46.489 45.100 0.023 0.000 0.763 42 G HN 0.393 nan 8.290 nan 0.000 0.554 43 V N 1.116 121.030 119.914 -0.001 0.000 2.488 43 V HA 0.007 4.126 4.120 -0.001 0.000 0.246 43 V C 3.241 179.336 176.094 0.002 0.000 1.046 43 V CA 1.688 63.986 62.300 -0.003 0.000 1.053 43 V CB -0.441 31.369 31.823 -0.023 0.000 0.679 43 V HN 0.463 nan 8.190 nan 0.000 0.458 44 A N 0.108 122.924 122.820 -0.007 0.000 1.902 44 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 44 A C 2.163 179.754 177.584 0.013 0.000 1.181 44 A CA 1.810 53.844 52.037 -0.005 0.000 0.623 44 A CB -0.471 18.517 19.000 -0.020 0.000 0.818 44 A HN 0.495 nan 8.150 nan 0.000 0.443 45 I N -0.396 120.180 120.570 0.010 0.000 2.113 45 I HA -0.219 3.950 4.170 -0.001 0.000 0.238 45 I C 2.365 178.495 176.117 0.023 0.000 1.070 45 I CA 0.863 62.170 61.300 0.012 0.000 1.332 45 I CB -0.328 37.672 38.000 0.000 0.000 1.044 45 I HN 0.230 nan 8.210 nan 0.000 0.402 46 L N 0.348 121.586 121.223 0.025 0.000 2.042 46 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 46 L C 2.651 179.624 176.870 0.172 0.000 1.076 46 L CA 1.763 56.636 54.840 0.056 0.000 0.749 46 L CB -0.930 41.243 42.059 0.191 0.000 0.893 46 L HN 0.164 nan 8.230 nan 0.000 0.432 47 V N -0.215 119.794 119.914 0.158 0.000 2.407 47 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 47 V C 2.713 178.895 176.094 0.147 0.000 1.055 47 V CA 1.805 64.206 62.300 0.169 0.000 1.049 47 V CB -0.562 31.293 31.823 0.054 0.000 0.662 47 V HN 0.439 nan 8.190 nan 0.000 0.455 48 R N -0.467 120.095 120.500 0.103 0.000 2.115 48 R HA -0.157 4.182 4.340 -0.001 0.000 0.230 48 R C 2.085 178.477 176.300 0.153 0.000 1.111 48 R CA 1.577 57.735 56.100 0.097 0.000 0.976 48 R CB -0.478 29.867 30.300 0.074 0.000 0.870 48 R HN 0.456 nan 8.270 nan 0.000 0.445 49 F N 0.106 120.032 119.950 -0.041 0.000 2.113 49 F HA -0.053 4.473 4.527 -0.002 0.000 0.297 49 F C 1.215 177.037 175.800 0.036 0.000 1.103 49 F CA 1.347 59.306 58.000 -0.069 0.000 1.248 49 F CB -0.380 38.364 39.000 -0.427 0.000 0.999 49 F HN -0.029 nan 8.300 nan 0.000 0.475 50 F N -0.288 119.675 119.950 0.022 0.000 2.325 50 F HA -0.055 4.471 4.527 -0.002 0.000 0.299 50 F C 2.289 178.063 175.800 -0.044 0.000 1.090 50 F CA 0.893 58.850 58.000 -0.070 0.000 1.392 50 F CB -1.246 37.784 39.000 0.051 0.000 1.053 50 F HN -0.178 nan 8.300 nan 0.000 0.521 51 V N -0.011 119.982 119.914 0.132 0.000 2.407 51 V HA -0.229 3.891 4.120 -0.001 0.000 0.245 51 V C 1.818 177.882 176.094 -0.050 0.000 1.041 51 V CA 1.863 64.190 62.300 0.044 0.000 1.040 51 V CB -0.665 31.174 31.823 0.026 0.000 0.671 51 V HN 0.379 nan 8.190 nan 0.000 0.455 52 N N -1.049 117.591 118.700 -0.101 0.000 2.409 52 N HA 0.029 4.768 4.740 -0.001 0.000 0.179 52 N C -0.066 175.009 175.510 -0.726 0.000 1.032 52 N CA 0.755 53.584 53.050 -0.368 0.000 0.898 52 N CB 0.212 38.493 38.487 -0.342 0.000 0.971 52 N HN 0.417 nan 8.380 nan 0.000 0.441 53 F N 0.146 120.009 119.950 -0.145 0.000 2.593 53 F HA 0.310 4.836 4.527 -0.002 0.000 0.336 53 F C -1.820 173.910 175.800 -0.116 0.000 1.491 53 F CA -1.772 56.132 58.000 -0.161 0.000 1.114 53 F CB 1.356 40.153 39.000 -0.338 0.000 1.468 53 F HN -0.145 nan 8.300 nan 0.000 0.579 54 P HA -0.265 nan 4.420 nan 0.000 0.217 54 P C 1.619 178.983 177.300 0.106 0.000 1.148 54 P CA 1.900 65.057 63.100 0.095 0.000 0.834 54 P CB 0.077 31.808 31.700 0.051 0.000 0.783 55 S N 0.012 115.794 115.700 0.136 0.000 2.442 55 S HA -0.026 4.443 4.470 -0.001 0.000 0.236 55 S C 2.076 176.719 174.600 0.073 0.000 1.007 55 S CA 0.919 59.197 58.200 0.131 0.000 0.965 55 S CB -1.209 62.133 63.200 0.236 0.000 0.773 55 S HN 0.196 nan 8.310 nan 0.000 0.504 56 A N 1.254 124.108 122.820 0.056 0.000 2.235 56 A HA 0.205 4.524 4.320 -0.001 0.000 0.208 56 A C 1.898 179.672 177.584 0.317 0.000 1.172 56 A CA 0.342 52.360 52.037 -0.032 0.000 0.786 56 A CB -0.343 18.468 19.000 -0.315 0.000 0.804 56 A HN 0.578 nan 8.150 nan 0.000 0.479 57 K N -0.170 120.327 120.400 0.162 0.000 2.404 57 K HA -0.039 4.281 4.320 -0.001 0.000 0.194 57 K C 1.657 178.131 176.600 -0.211 0.000 1.023 57 K CA 0.732 57.021 56.287 0.003 0.000 1.094 57 K CB 0.115 32.583 32.500 -0.053 0.000 0.841 57 K HN 0.809 nan 8.250 nan 0.000 0.523 58 Q N -0.429 119.208 119.800 -0.272 0.000 2.230 58 Q HA -0.108 4.231 4.340 -0.001 0.000 0.202 58 Q C 0.894 176.662 176.000 -0.386 0.000 0.963 58 Q CA 1.130 56.711 55.803 -0.370 0.000 0.866 58 Q CB -0.403 28.091 28.738 -0.406 0.000 0.931 58 Q HN 0.280 nan 8.270 nan 0.000 0.452 59 Y N 0.130 120.282 120.300 -0.247 0.000 2.574 59 Y HA 0.011 4.560 4.550 -0.002 0.000 0.294 59 Y C 0.016 175.457 175.900 -0.764 0.000 1.142 59 Y CA 0.140 57.969 58.100 -0.453 0.000 1.314 59 Y CB -0.028 38.113 38.460 -0.531 0.000 0.991 59 Y HN 0.018 nan 8.280 nan 0.000 0.555 60 F N -0.436 119.278 119.950 -0.393 0.000 2.382 60 F HA 0.243 4.770 4.527 -0.001 0.000 0.361 60 F C 1.371 176.831 175.800 -0.566 0.000 1.109 60 F CA -1.013 56.626 58.000 -0.603 0.000 1.031 60 F CB 1.112 39.327 39.000 -1.309 0.000 1.234 60 F HN -0.155 nan 8.300 nan 0.000 0.445 61 S N 1.228 116.823 115.700 -0.176 0.000 2.359 61 S HA -0.314 4.155 4.470 -0.001 0.000 0.223 61 S C 1.926 176.457 174.600 -0.115 0.000 1.039 61 S CA 1.640 59.763 58.200 -0.129 0.000 1.042 61 S CB -0.524 62.647 63.200 -0.048 0.000 0.915 61 S HN 0.778 nan 8.310 nan 0.000 0.439 62 Q N 0.899 120.672 119.800 -0.045 0.000 2.096 62 Q HA -0.147 4.192 4.340 -0.001 0.000 0.204 62 Q C 1.470 177.507 176.000 0.062 0.000 0.982 62 Q CA 1.810 57.638 55.803 0.043 0.000 0.850 62 Q CB -0.122 28.700 28.738 0.140 0.000 0.901 62 Q HN 0.894 nan 8.270 nan 0.000 0.422 63 F N -2.350 117.545 119.950 -0.091 0.000 2.698 63 F HA 0.445 4.972 4.527 -0.001 0.000 0.304 63 F C 1.102 176.776 175.800 -0.209 0.000 1.108 63 F CA -0.772 57.136 58.000 -0.152 0.000 1.263 63 F CB 0.095 38.955 39.000 -0.232 0.000 1.013 63 F HN -0.218 nan 8.300 nan 0.000 0.532 64 K N 0.261 120.370 120.400 -0.485 0.000 2.107 64 K HA -0.185 4.134 4.320 -0.001 0.000 0.211 64 K C 0.725 177.025 176.600 -0.500 0.000 1.049 64 K CA 1.861 57.786 56.287 -0.603 0.000 0.927 64 K CB -0.333 31.636 32.500 -0.885 0.000 0.714 64 K HN 0.510 nan 8.250 nan 0.000 0.452 65 H N -0.856 118.198 119.070 -0.027 0.000 2.524 65 H HA 0.215 4.770 4.556 -0.002 0.000 0.299 65 H C -0.143 175.199 175.328 0.023 0.000 1.074 65 H CA 0.052 56.099 56.048 -0.001 0.000 1.115 65 H CB -0.213 29.544 29.762 -0.007 0.000 1.522 65 H HN 0.127 nan 8.280 nan 0.000 0.543 66 M N 0.371 120.035 119.600 0.106 0.000 2.264 66 M HA 0.164 4.643 4.480 -0.001 0.000 0.352 66 M C 0.766 177.105 176.300 0.065 0.000 1.173 66 M CA 0.020 55.373 55.300 0.088 0.000 1.075 66 M CB 2.036 34.685 32.600 0.081 0.000 1.621 66 M HN 0.121 nan 8.290 nan 0.000 0.457 67 E N 0.297 120.525 120.200 0.048 0.000 2.413 67 E HA 0.026 4.375 4.350 -0.001 0.000 0.203 67 E C -0.607 176.006 176.600 0.021 0.000 0.957 67 E CA 0.117 56.538 56.400 0.036 0.000 0.950 67 E CB 0.643 30.362 29.700 0.032 0.000 0.957 67 E HN 0.578 nan 8.360 nan 0.000 0.497 68 D N 0.767 121.175 120.400 0.013 0.000 2.280 68 D HA 0.090 4.729 4.640 -0.001 0.000 0.243 68 D C -1.880 174.415 176.300 -0.008 0.000 1.129 68 D CA -2.411 51.591 54.000 0.002 0.000 0.848 68 D CB 1.566 42.366 40.800 -0.000 0.000 1.107 68 D HN -0.262 nan 8.370 nan 0.000 0.471 69 P HA -0.175 nan 4.420 nan 0.000 0.216 69 P C 1.340 178.621 177.300 -0.031 0.000 1.154 69 P CA 1.200 64.292 63.100 -0.014 0.000 0.865 69 P CB 0.174 31.872 31.700 -0.004 0.000 0.789 70 L N -0.740 120.468 121.223 -0.025 0.000 2.046 70 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 70 L C 2.511 179.358 176.870 -0.037 0.000 1.077 70 L CA 1.566 56.389 54.840 -0.029 0.000 0.747 70 L CB -1.108 40.938 42.059 -0.021 0.000 0.896 70 L HN 0.015 nan 8.230 nan 0.000 0.432 71 E N 0.210 120.392 120.200 -0.031 0.000 2.268 71 E HA -0.191 4.158 4.350 -0.001 0.000 0.195 71 E C 2.229 178.790 176.600 -0.065 0.000 0.995 71 E CA 0.849 57.231 56.400 -0.031 0.000 0.836 71 E CB 0.091 29.784 29.700 -0.011 0.000 0.763 71 E HN 0.488 nan 8.360 nan 0.000 0.491 72 M N -0.328 119.215 119.600 -0.094 0.000 2.325 72 M HA -0.029 4.450 4.480 -0.001 0.000 0.265 72 M C 1.750 177.930 176.300 -0.199 0.000 1.094 72 M CA 0.939 56.120 55.300 -0.199 0.000 1.161 72 M CB 0.048 32.532 32.600 -0.193 0.000 1.358 72 M HN -0.010 nan 8.290 nan 0.000 0.446 73 E N 0.449 120.580 120.200 -0.114 0.000 2.333 73 E HA -0.151 4.198 4.350 -0.001 0.000 0.198 73 E C 1.864 178.414 176.600 -0.083 0.000 1.007 73 E CA 0.807 57.154 56.400 -0.088 0.000 0.845 73 E CB -0.016 29.652 29.700 -0.054 0.000 0.766 73 E HN 0.441 nan 8.360 nan 0.000 0.507 74 R N 0.157 120.608 120.500 -0.081 0.000 2.237 74 R HA 0.121 4.460 4.340 -0.001 0.000 0.195 74 R C 0.913 177.177 176.300 -0.060 0.000 0.956 74 R CA -0.049 56.017 56.100 -0.057 0.000 1.029 74 R CB 0.350 30.628 30.300 -0.037 0.000 0.972 74 R HN -0.104 nan 8.270 nan 0.000 0.493 75 S N 2.026 117.668 115.700 -0.097 0.000 2.596 75 S HA 0.020 4.489 4.470 -0.001 0.000 0.298 75 S C -1.709 172.861 174.600 -0.051 0.000 1.255 75 S CA -1.199 56.955 58.200 -0.077 0.000 1.083 75 S CB 0.765 63.866 63.200 -0.165 0.000 0.837 75 S HN -0.065 nan 8.310 nan 0.000 0.499 76 P HA -0.168 nan 4.420 nan 0.000 0.215 76 P C 1.568 178.897 177.300 0.049 0.000 1.157 76 P CA 1.072 64.186 63.100 0.024 0.000 0.868 76 P CB 0.062 31.786 31.700 0.041 0.000 0.788 77 Q N -0.666 119.191 119.800 0.094 0.000 2.061 77 Q HA -0.195 4.144 4.340 -0.001 0.000 0.204 77 Q C 1.946 178.024 176.000 0.131 0.000 0.984 77 Q CA 1.363 57.268 55.803 0.170 0.000 0.846 77 Q CB -0.752 28.151 28.738 0.274 0.000 0.902 77 Q HN 0.056 nan 8.270 nan 0.000 0.421 78 L N 1.021 122.202 121.223 -0.070 0.000 2.079 78 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 78 L C 2.042 178.872 176.870 -0.068 0.000 1.081 78 L CA 1.832 56.482 54.840 -0.316 0.000 0.752 78 L CB -0.907 40.660 42.059 -0.821 0.000 0.896 78 L HN 0.218 nan 8.230 nan 0.000 0.433 79 R N -0.240 120.235 120.500 -0.041 0.000 2.073 79 R HA -0.172 4.167 4.340 -0.001 0.000 0.229 79 R C 2.320 178.652 176.300 0.052 0.000 1.120 79 R CA 1.479 57.580 56.100 0.001 0.000 0.967 79 R CB -0.111 30.182 30.300 -0.011 0.000 0.862 79 R HN 0.358 nan 8.270 nan 0.000 0.436 80 K N -0.189 120.265 120.400 0.089 0.000 2.097 80 K HA -0.192 4.127 4.320 -0.001 0.000 0.206 80 K C 2.085 178.784 176.600 0.166 0.000 1.049 80 K CA 1.367 57.726 56.287 0.120 0.000 0.933 80 K CB -0.174 32.408 32.500 0.136 0.000 0.717 80 K HN 0.266 nan 8.250 nan 0.000 0.442 81 H N -0.480 118.667 119.070 0.128 0.000 2.363 81 H HA -0.032 4.523 4.556 -0.001 0.000 0.301 81 H C 1.723 177.139 175.328 0.146 0.000 1.074 81 H CA 1.357 57.514 56.048 0.182 0.000 1.354 81 H CB 0.156 30.074 29.762 0.259 0.000 1.397 81 H HN 0.335 nan 8.280 nan 0.000 0.516 82 A N 0.689 123.518 122.820 0.016 0.000 1.883 82 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 82 A C 2.884 180.464 177.584 -0.007 0.000 1.186 82 A CA 1.528 53.551 52.037 -0.023 0.000 0.624 82 A CB -1.618 17.395 19.000 0.023 0.000 0.822 82 A HN 0.668 nan 8.150 nan 0.000 0.444 83 C N -0.580 118.740 119.300 0.032 0.000 2.398 83 C HA -0.142 4.317 4.460 -0.001 0.000 0.276 83 C C 2.830 177.871 174.990 0.084 0.000 1.222 83 C CA 1.682 60.743 59.018 0.071 0.000 1.746 83 C CB -1.384 26.397 27.740 0.069 0.000 2.039 83 C HN 0.651 nan 8.230 nan 0.000 0.470 84 R N -0.336 120.190 120.500 0.043 0.000 2.120 84 R HA -0.075 4.264 4.340 -0.001 0.000 0.234 84 R C 2.111 178.423 176.300 0.021 0.000 1.123 84 R CA 1.672 57.806 56.100 0.056 0.000 0.975 84 R CB -0.231 30.124 30.300 0.093 0.000 0.866 84 R HN 0.533 nan 8.270 nan 0.000 0.446 85 V N 0.546 120.403 119.914 -0.096 0.000 2.270 85 V HA -0.257 3.862 4.120 -0.001 0.000 0.245 85 V C 2.275 178.414 176.094 0.074 0.000 1.043 85 V CA 1.498 63.755 62.300 -0.071 0.000 1.014 85 V CB -0.288 31.427 31.823 -0.180 0.000 0.645 85 V HN 0.279 nan 8.190 nan 0.000 0.447 86 M N 0.537 120.231 119.600 0.156 0.000 2.149 86 M HA -0.099 4.380 4.480 -0.001 0.000 0.261 86 M C 2.320 178.822 176.300 0.336 0.000 1.064 86 M CA 2.052 57.566 55.300 0.358 0.000 1.102 86 M CB -1.997 30.838 32.600 0.391 0.000 1.369 86 M HN 0.444 nan 8.290 nan 0.000 0.408 87 G N -0.063 108.889 108.800 0.253 0.000 2.446 87 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.217 87 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.217 87 G C 1.662 176.613 174.900 0.085 0.000 1.168 87 G CA 1.317 46.538 45.100 0.200 0.000 0.771 87 G HN 0.556 nan 8.290 nan 0.000 0.551 88 A N -0.029 122.829 122.820 0.063 0.000 1.929 88 A HA 0.217 4.537 4.320 -0.001 0.000 0.216 88 A C 2.294 179.831 177.584 -0.079 0.000 1.176 88 A CA 1.067 53.109 52.037 0.010 0.000 0.628 88 A CB -0.291 18.733 19.000 0.040 0.000 0.816 88 A HN 0.277 nan 8.150 nan 0.000 0.444 89 L N 0.450 121.612 121.223 -0.102 0.000 2.131 89 L HA -0.127 4.213 4.340 -0.001 0.000 0.210 89 L C 2.127 178.633 176.870 -0.606 0.000 1.092 89 L CA 2.004 56.650 54.840 -0.323 0.000 0.759 89 L CB -1.208 40.666 42.059 -0.307 0.000 0.903 89 L HN 0.597 nan 8.230 nan 0.000 0.435 90 N N -1.282 117.198 118.700 -0.366 0.000 2.135 90 N HA -0.160 4.579 4.740 -0.001 0.000 0.186 90 N C 1.703 177.053 175.510 -0.267 0.000 1.027 90 N CA 1.807 54.651 53.050 -0.343 0.000 0.849 90 N CB -0.034 38.301 38.487 -0.254 0.000 1.002 90 N HN 0.216 nan 8.380 nan 0.000 0.425 91 T N -0.021 114.435 114.554 -0.162 0.000 2.684 91 T HA -0.127 4.222 4.350 -0.001 0.000 0.267 91 T C 1.918 176.526 174.700 -0.154 0.000 1.036 91 T CA 1.523 63.560 62.100 -0.105 0.000 1.148 91 T CB -0.540 68.295 68.868 -0.055 0.000 0.863 91 T HN 0.025 nan 8.240 nan 0.000 0.436 92 V N 1.195 120.982 119.914 -0.212 0.000 2.220 92 V HA -0.193 3.926 4.120 -0.001 0.000 0.246 92 V C 2.687 178.606 176.094 -0.291 0.000 1.049 92 V CA 1.644 63.799 62.300 -0.241 0.000 1.003 92 V CB -0.947 30.711 31.823 -0.276 0.000 0.634 92 V HN 0.304 nan 8.190 nan 0.000 0.444 93 V N -0.244 119.405 119.914 -0.441 0.000 2.250 93 V HA -0.370 3.749 4.120 -0.001 0.000 0.250 93 V C 2.433 178.367 176.094 -0.266 0.000 1.060 93 V CA 2.563 64.577 62.300 -0.477 0.000 1.030 93 V CB -0.717 30.583 31.823 -0.871 0.000 0.643 93 V HN 0.624 nan 8.190 nan 0.000 0.445 94 E N -0.197 119.886 120.200 -0.195 0.000 2.401 94 E HA -0.124 4.225 4.350 -0.001 0.000 0.199 94 E C 1.087 177.702 176.600 0.026 0.000 1.023 94 E CA 0.724 57.093 56.400 -0.053 0.000 0.859 94 E CB 0.029 29.719 29.700 -0.016 0.000 0.780 94 E HN 0.587 nan 8.360 nan 0.000 0.523 95 N N -0.119 118.567 118.700 -0.022 0.000 2.433 95 N HA 0.094 4.833 4.740 -0.001 0.000 0.270 95 N C 0.403 175.847 175.510 -0.111 0.000 1.354 95 N CA -0.009 53.047 53.050 0.010 0.000 0.889 95 N CB 0.660 39.087 38.487 -0.100 0.000 1.285 95 N HN 0.174 nan 8.380 nan 0.000 0.503 96 L N 0.195 121.370 121.223 -0.079 0.000 2.353 96 L HA -0.165 4.174 4.340 -0.001 0.000 0.220 96 L C 2.172 178.994 176.870 -0.080 0.000 1.133 96 L CA 1.268 56.033 54.840 -0.126 0.000 0.798 96 L CB -0.487 41.482 42.059 -0.149 0.000 0.922 96 L HN 0.392 nan 8.230 nan 0.000 0.445 97 H N -2.590 116.425 119.070 -0.093 0.000 2.547 97 H HA 0.011 4.566 4.556 -0.001 0.000 0.272 97 H C 0.546 175.842 175.328 -0.054 0.000 0.989 97 H CA 0.364 56.371 56.048 -0.068 0.000 1.214 97 H CB -0.042 29.686 29.762 -0.057 0.000 1.389 97 H HN 0.077 nan 8.280 nan 0.000 0.577 98 D N 0.528 120.561 120.400 -0.613 0.000 2.432 98 D HA 0.157 4.796 4.640 -0.001 0.000 0.265 98 D C -1.888 174.273 176.300 -0.231 0.000 1.160 98 D CA -2.481 51.238 54.000 -0.469 0.000 0.911 98 D CB 1.323 41.758 40.800 -0.608 0.000 1.052 98 D HN 0.059 nan 8.370 nan 0.000 0.508 99 P HA -0.130 nan 4.420 nan 0.000 0.217 99 P C 0.753 178.034 177.300 -0.031 0.000 1.148 99 P CA 1.017 64.082 63.100 -0.059 0.000 0.834 99 P CB 0.461 32.140 31.700 -0.035 0.000 0.783 100 D N -1.339 119.023 120.400 -0.063 0.000 2.249 100 D HA -0.088 4.551 4.640 -0.001 0.000 0.205 100 D C 1.876 178.145 176.300 -0.052 0.000 0.962 100 D CA 0.871 54.842 54.000 -0.049 0.000 0.860 100 D CB -0.074 40.694 40.800 -0.054 0.000 0.955 100 D HN 0.069 nan 8.370 nan 0.000 0.505 101 K N 1.238 121.585 120.400 -0.088 0.000 2.097 101 K HA -0.057 4.263 4.320 -0.001 0.000 0.205 101 K C 1.916 178.475 176.600 -0.068 0.000 1.050 101 K CA 0.661 56.896 56.287 -0.086 0.000 0.938 101 K CB -0.529 31.893 32.500 -0.130 0.000 0.718 101 K HN -0.088 nan 8.250 nan 0.000 0.442 102 V N 0.241 120.110 119.914 -0.074 0.000 2.295 102 V HA -0.224 3.896 4.120 -0.001 0.000 0.246 102 V C 2.362 178.491 176.094 0.059 0.000 1.049 102 V CA 2.078 64.336 62.300 -0.071 0.000 1.024 102 V CB -0.729 31.007 31.823 -0.145 0.000 0.648 102 V HN 0.486 nan 8.190 nan 0.000 0.447 103 S N 0.421 116.209 115.700 0.147 0.000 2.365 103 S HA -0.251 4.218 4.470 -0.001 0.000 0.225 103 S C 2.344 176.969 174.600 0.041 0.000 1.039 103 S CA 2.526 60.816 58.200 0.150 0.000 1.033 103 S CB -0.446 62.743 63.200 -0.018 0.000 0.887 103 S HN 0.832 nan 8.310 nan 0.000 0.447 104 S N 0.755 116.456 115.700 0.002 0.000 2.345 104 S HA -0.066 4.404 4.470 -0.001 0.000 0.220 104 S C 1.899 176.495 174.600 -0.007 0.000 1.031 104 S CA 1.439 59.631 58.200 -0.013 0.000 0.996 104 S CB -1.123 62.065 63.200 -0.021 0.000 0.882 104 S HN 0.354 nan 8.310 nan 0.000 0.445 105 V N 2.678 122.586 119.914 -0.010 0.000 2.252 105 V HA -0.193 3.926 4.120 -0.001 0.000 0.249 105 V C 2.663 178.753 176.094 -0.005 0.000 1.056 105 V CA 2.226 64.519 62.300 -0.011 0.000 1.022 105 V CB -0.995 30.808 31.823 -0.035 0.000 0.641 105 V HN 0.484 nan 8.190 nan 0.000 0.445 106 L N -0.149 121.069 121.223 -0.007 0.000 2.141 106 L HA -0.083 4.256 4.340 -0.001 0.000 0.209 106 L C 2.699 179.552 176.870 -0.028 0.000 1.094 106 L CA 1.283 56.113 54.840 -0.018 0.000 0.763 106 L CB -0.814 41.245 42.059 0.000 0.000 0.908 106 L HN 0.346 nan 8.230 nan 0.000 0.437 107 A N 0.426 123.237 122.820 -0.015 0.000 1.877 107 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 107 A C 2.276 179.836 177.584 -0.040 0.000 1.186 107 A CA 1.397 53.408 52.037 -0.044 0.000 0.620 107 A CB -0.680 18.291 19.000 -0.048 0.000 0.822 107 A HN 0.325 nan 8.150 nan 0.000 0.443 108 L N -0.498 120.716 121.223 -0.015 0.000 1.989 108 L HA -0.196 4.144 4.340 -0.001 0.000 0.211 108 L C 2.588 179.482 176.870 0.040 0.000 1.071 108 L CA 1.428 56.270 54.840 0.004 0.000 0.749 108 L CB -0.783 41.288 42.059 0.019 0.000 0.890 108 L HN 0.261 nan 8.230 nan 0.000 0.431 109 V N 0.365 120.321 119.914 0.069 0.000 2.252 109 V HA -0.282 3.837 4.120 -0.001 0.000 0.249 109 V C 2.652 178.836 176.094 0.150 0.000 1.056 109 V CA 2.192 64.599 62.300 0.177 0.000 1.022 109 V CB -1.525 30.358 31.823 0.099 0.000 0.641 109 V HN 0.604 nan 8.190 nan 0.000 0.445 110 G N -0.772 107.985 108.800 -0.073 0.000 2.491 110 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.218 110 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.218 110 G C 1.650 176.419 174.900 -0.218 0.000 1.180 110 G CA 1.247 46.258 45.100 -0.148 0.000 0.774 110 G HN 0.466 nan 8.290 nan 0.000 0.562 111 K N 0.336 120.641 120.400 -0.158 0.000 2.015 111 K HA -0.139 4.180 4.320 -0.001 0.000 0.216 111 K C 2.930 179.427 176.600 -0.171 0.000 1.052 111 K CA 1.477 57.656 56.287 -0.180 0.000 0.937 111 K CB -0.378 32.061 32.500 -0.102 0.000 0.719 111 K HN 0.243 nan 8.250 nan 0.000 0.446 112 A N 0.466 123.241 122.820 -0.075 0.000 1.908 112 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 112 A C 1.766 179.205 177.584 -0.242 0.000 1.181 112 A CA 1.917 53.873 52.037 -0.135 0.000 0.627 112 A CB -0.823 18.147 19.000 -0.049 0.000 0.818 112 A HN 0.436 nan 8.150 nan 0.000 0.445 113 H N -0.737 118.298 119.070 -0.058 0.000 2.428 113 H HA 0.215 4.770 4.556 -0.002 0.000 0.296 113 H C 2.387 177.646 175.328 -0.115 0.000 1.062 113 H CA 1.293 57.394 56.048 0.089 0.000 1.350 113 H CB -0.125 29.871 29.762 0.390 0.000 1.403 113 H HN 0.520 nan 8.280 nan 0.000 0.533 114 A N 0.383 122.974 122.820 -0.381 0.000 1.872 114 A HA -0.029 4.290 4.320 -0.001 0.000 0.214 114 A C 2.179 179.708 177.584 -0.091 0.000 1.187 114 A CA 1.048 52.741 52.037 -0.574 0.000 0.614 114 A CB -0.542 17.687 19.000 -1.284 0.000 0.826 114 A HN 0.309 nan 8.150 nan 0.000 0.442 115 L N -1.195 119.938 121.223 -0.151 0.000 2.209 115 L HA -0.013 4.326 4.340 -0.001 0.000 0.207 115 L C 2.561 179.368 176.870 -0.105 0.000 1.094 115 L CA 1.532 56.326 54.840 -0.077 0.000 0.790 115 L CB -0.233 41.768 42.059 -0.097 0.000 0.932 115 L HN 0.433 nan 8.230 nan 0.000 0.447 116 K N -0.973 119.279 120.400 -0.247 0.000 2.121 116 K HA -0.038 4.281 4.320 -0.001 0.000 0.203 116 K C 2.019 178.418 176.600 -0.335 0.000 1.041 116 K CA 0.561 56.624 56.287 -0.373 0.000 0.969 116 K CB 0.225 32.322 32.500 -0.670 0.000 0.799 116 K HN 0.270 nan 8.250 nan 0.000 0.456 117 H N 0.769 119.798 119.070 -0.067 0.000 2.592 117 H HA 0.191 4.746 4.556 -0.001 0.000 0.265 117 H C -0.070 175.283 175.328 0.042 0.000 0.955 117 H CA 0.311 56.317 56.048 -0.069 0.000 1.175 117 H CB 0.415 30.050 29.762 -0.211 0.000 1.433 117 H HN 0.140 nan 8.280 nan 0.000 0.537 118 K N 0.869 121.392 120.400 0.205 0.000 3.148 118 K HA -0.122 4.197 4.320 -0.001 0.000 0.267 118 K C -0.564 176.283 176.600 0.412 0.000 0.996 118 K CA 0.157 56.709 56.287 0.441 0.000 0.737 118 K CB -1.594 31.170 32.500 0.440 0.000 1.308 118 K HN 0.014 nan 8.250 nan 0.000 0.470 119 V N 1.474 121.459 119.914 0.119 0.000 2.530 119 V HA 0.027 4.146 4.120 -0.001 0.000 0.282 119 V C 0.931 177.132 176.094 0.178 0.000 1.048 119 V CA -0.244 61.966 62.300 -0.152 0.000 0.997 119 V CB 1.284 32.996 31.823 -0.186 0.000 0.987 119 V HN 0.221 nan 8.190 nan 0.000 0.477 120 E N 6.921 127.381 120.200 0.433 0.000 2.406 120 E HA 0.017 4.366 4.350 -0.001 0.000 0.258 120 E C -1.573 175.093 176.600 0.110 0.000 1.043 120 E CA -1.093 55.520 56.400 0.354 0.000 0.929 120 E CB 0.545 30.505 29.700 0.433 0.000 0.969 120 E HN 0.489 nan 8.360 nan 0.000 0.462 121 P HA -0.281 nan 4.420 nan 0.000 0.218 121 P C 1.446 178.778 177.300 0.054 0.000 1.154 121 P CA 0.776 63.571 63.100 -0.508 0.000 0.872 121 P CB 0.130 31.266 31.700 -0.940 0.000 0.790 122 V N -1.662 118.262 119.914 0.017 0.000 2.546 122 V HA -0.284 3.836 4.120 -0.001 0.000 0.254 122 V C 1.849 177.894 176.094 -0.082 0.000 1.076 122 V CA 1.816 64.102 62.300 -0.023 0.000 1.087 122 V CB -1.321 30.417 31.823 -0.142 0.000 0.674 122 V HN 0.037 nan 8.190 nan 0.000 0.470 123 Y N -0.940 119.395 120.300 0.059 0.000 2.403 123 Y HA -0.130 4.419 4.550 -0.002 0.000 0.291 123 Y C 2.030 177.824 175.900 -0.176 0.000 1.143 123 Y CA 1.683 59.788 58.100 0.007 0.000 1.257 123 Y CB -0.649 37.870 38.460 0.098 0.000 0.984 123 Y HN 0.350 nan 8.280 nan 0.000 0.550 124 F N 0.126 120.099 119.950 0.038 0.000 2.206 124 F HA -0.107 4.419 4.527 -0.002 0.000 0.298 124 F C 2.402 178.146 175.800 -0.093 0.000 1.090 124 F CA 1.454 59.436 58.000 -0.030 0.000 1.323 124 F CB -0.277 38.741 39.000 0.030 0.000 1.028 124 F HN -0.076 nan 8.300 nan 0.000 0.492 125 K N 0.904 121.266 120.400 -0.062 0.000 2.062 125 K HA -0.127 4.192 4.320 -0.001 0.000 0.205 125 K C 1.988 178.435 176.600 -0.255 0.000 1.051 125 K CA 1.514 57.551 56.287 -0.417 0.000 0.941 125 K CB -0.296 31.512 32.500 -1.152 0.000 0.719 125 K HN 0.243 nan 8.250 nan 0.000 0.440 126 I N 1.300 121.735 120.570 -0.225 0.000 2.202 126 I HA -0.238 3.932 4.170 -0.001 0.000 0.242 126 I C 2.424 178.434 176.117 -0.179 0.000 1.091 126 I CA 0.553 61.722 61.300 -0.220 0.000 1.368 126 I CB -0.308 37.481 38.000 -0.352 0.000 1.058 126 I HN 0.240 nan 8.210 nan 0.000 0.410 127 L N 0.598 121.630 121.223 -0.317 0.000 2.079 127 L HA -0.179 4.161 4.340 -0.001 0.000 0.210 127 L C 2.485 179.197 176.870 -0.263 0.000 1.081 127 L CA 1.881 56.374 54.840 -0.579 0.000 0.752 127 L CB -0.714 40.742 42.059 -1.004 0.000 0.896 127 L HN 0.049 nan 8.230 nan 0.000 0.433 128 S N -0.003 115.598 115.700 -0.166 0.000 2.399 128 S HA -0.089 4.381 4.470 -0.001 0.000 0.231 128 S C 1.911 176.500 174.600 -0.018 0.000 1.022 128 S CA 0.982 59.150 58.200 -0.054 0.000 0.983 128 S CB -0.996 62.195 63.200 -0.014 0.000 0.803 128 S HN 0.727 nan 8.310 nan 0.000 0.480 129 G N 1.509 110.284 108.800 -0.041 0.000 2.421 129 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.216 129 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.216 129 G C 1.452 176.368 174.900 0.027 0.000 1.171 129 G CA 1.048 46.150 45.100 0.003 0.000 0.775 129 G HN 0.428 nan 8.290 nan 0.000 0.543 130 V N 1.319 121.252 119.914 0.031 0.000 2.332 130 V HA -0.180 3.939 4.120 -0.001 0.000 0.248 130 V C 2.799 178.896 176.094 0.005 0.000 1.055 130 V CA 1.630 63.962 62.300 0.054 0.000 1.038 130 V CB -0.426 31.460 31.823 0.104 0.000 0.651 130 V HN 0.409 nan 8.190 nan 0.000 0.450 131 I N -0.459 120.108 120.570 -0.005 0.000 2.286 131 I HA -0.261 3.908 4.170 -0.001 0.000 0.248 131 I C 2.286 178.394 176.117 -0.016 0.000 1.115 131 I CA 1.509 62.819 61.300 0.017 0.000 1.392 131 I CB -0.343 37.703 38.000 0.077 0.000 1.065 131 I HN 0.269 nan 8.210 nan 0.000 0.418 132 L N 0.218 121.447 121.223 0.010 0.000 2.131 132 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 132 L C 2.479 179.246 176.870 -0.171 0.000 1.092 132 L CA 1.264 56.106 54.840 0.004 0.000 0.759 132 L CB -0.486 41.638 42.059 0.108 0.000 0.903 132 L HN 0.296 nan 8.230 nan 0.000 0.435 133 E N -0.195 119.921 120.200 -0.140 0.000 2.005 133 E HA -0.158 4.191 4.350 -0.001 0.000 0.191 133 E C 2.121 178.553 176.600 -0.281 0.000 0.987 133 E CA 1.208 57.483 56.400 -0.208 0.000 0.814 133 E CB -0.283 29.359 29.700 -0.096 0.000 0.772 133 E HN 0.172 nan 8.360 nan 0.000 0.453 134 V N 1.705 121.520 119.914 -0.163 0.000 2.876 134 V HA -0.216 3.903 4.120 -0.001 0.000 0.265 134 V C 2.081 178.076 176.094 -0.165 0.000 1.135 134 V CA 1.175 63.394 62.300 -0.135 0.000 1.152 134 V CB -0.585 31.198 31.823 -0.068 0.000 0.727 134 V HN 0.115 nan 8.190 nan 0.000 0.511 135 V N -0.500 119.246 119.914 -0.280 0.000 2.575 135 V HA 0.062 4.181 4.120 -0.001 0.000 0.242 135 V C 2.528 178.356 176.094 -0.443 0.000 1.045 135 V CA 1.333 63.486 62.300 -0.245 0.000 1.065 135 V CB -0.398 31.125 31.823 -0.499 0.000 0.717 135 V HN 0.509 nan 8.190 nan 0.000 0.467 136 A N -0.471 121.488 122.820 -1.435 0.000 2.019 136 A HA -0.223 4.096 4.320 -0.001 0.000 0.219 136 A C 2.128 179.278 177.584 -0.724 0.000 1.164 136 A CA 1.891 52.476 52.037 -2.421 0.000 0.644 136 A CB -0.346 17.403 19.000 -2.085 0.000 0.805 136 A HN 0.601 nan 8.150 nan 0.000 0.449 137 E N -0.874 119.053 120.200 -0.455 0.000 2.051 137 E HA -0.126 4.223 4.350 -0.001 0.000 0.189 137 E C 1.713 178.220 176.600 -0.156 0.000 0.979 137 E CA 1.008 57.269 56.400 -0.230 0.000 0.803 137 E CB 0.002 29.593 29.700 -0.181 0.000 0.761 137 E HN 0.702 nan 8.360 nan 0.000 0.451 138 E N -0.981 119.135 120.200 -0.141 0.000 2.489 138 E HA 0.035 4.384 4.350 -0.001 0.000 0.193 138 E C -0.385 176.000 176.600 -0.359 0.000 1.057 138 E CA -0.162 56.119 56.400 -0.199 0.000 0.866 138 E CB 0.335 29.918 29.700 -0.194 0.000 0.916 138 E HN -0.004 nan 8.360 nan 0.000 0.500 139 F N -0.725 119.216 119.950 -0.014 0.000 2.452 139 F HA 0.557 5.083 4.527 -0.001 0.000 0.353 139 F C 0.899 176.742 175.800 0.072 0.000 1.089 139 F CA -0.537 57.512 58.000 0.082 0.000 1.080 139 F CB 0.658 39.777 39.000 0.198 0.000 1.399 139 F HN -0.131 nan 8.300 nan 0.000 0.492 140 A N -0.038 122.869 122.820 0.146 0.000 3.804 140 A HA 0.314 4.633 4.320 -0.001 0.000 0.174 140 A C 1.369 179.021 177.584 0.115 0.000 1.510 140 A CA 0.476 52.555 52.037 0.070 0.000 1.542 140 A CB -0.957 18.055 19.000 0.021 0.000 1.611 140 A HN 0.660 nan 8.150 nan 0.000 0.626 141 S N 0.048 115.795 115.700 0.078 0.000 2.528 141 S HA -0.156 4.313 4.470 -0.001 0.000 0.244 141 S C 1.143 175.815 174.600 0.120 0.000 0.982 141 S CA 1.683 59.932 58.200 0.083 0.000 0.953 141 S CB -0.550 62.684 63.200 0.055 0.000 0.754 141 S HN 0.635 nan 8.310 nan 0.000 0.529 142 D N 1.622 122.111 120.400 0.148 0.000 2.088 142 D HA -0.101 4.538 4.640 -0.001 0.000 0.191 142 D C 0.310 176.766 176.300 0.259 0.000 0.992 142 D CA 0.683 54.808 54.000 0.208 0.000 0.831 142 D CB -0.435 40.536 40.800 0.285 0.000 0.973 142 D HN 0.416 nan 8.370 nan 0.000 0.447 143 F N 1.568 121.632 119.950 0.190 0.000 2.477 143 F HA 0.099 4.625 4.527 -0.002 0.000 0.392 143 F C -1.840 174.016 175.800 0.093 0.000 1.028 143 F CA -1.687 56.395 58.000 0.137 0.000 1.069 143 F CB -0.082 38.972 39.000 0.091 0.000 0.970 143 F HN -0.016 nan 8.300 nan 0.000 0.540 144 P HA -0.117 nan 4.420 nan 0.000 0.269 144 P C -2.144 175.118 177.300 -0.063 0.000 1.185 144 P CA -0.513 62.511 63.100 -0.127 0.000 0.769 144 P CB 0.266 31.852 31.700 -0.189 0.000 0.809 145 P HA -0.132 nan 4.420 nan 0.000 0.206 145 P C 1.221 178.518 177.300 -0.006 0.000 1.212 145 P CA 1.227 64.330 63.100 0.005 0.000 0.919 145 P CB -0.089 31.616 31.700 0.007 0.000 0.755 146 E N -0.918 119.272 120.200 -0.016 0.000 2.276 146 E HA -0.060 4.289 4.350 -0.001 0.000 0.193 146 E C 1.851 178.427 176.600 -0.041 0.000 0.983 146 E CA 1.114 57.501 56.400 -0.021 0.000 0.861 146 E CB -1.120 28.569 29.700 -0.019 0.000 0.817 146 E HN 0.121 nan 8.360 nan 0.000 0.485 147 T N -0.657 113.862 114.554 -0.060 0.000 2.951 147 T HA -0.191 4.158 4.350 -0.001 0.000 0.268 147 T C 1.978 176.624 174.700 -0.090 0.000 1.073 147 T CA 1.247 63.299 62.100 -0.080 0.000 1.134 147 T CB -0.287 68.536 68.868 -0.075 0.000 0.884 147 T HN 0.237 nan 8.240 nan 0.000 0.479 148 Q N 0.031 119.727 119.800 -0.174 0.000 2.325 148 Q HA -0.214 4.125 4.340 -0.001 0.000 0.211 148 Q C 2.271 178.279 176.000 0.014 0.000 0.988 148 Q CA 1.205 56.879 55.803 -0.215 0.000 0.887 148 Q CB -0.004 28.718 28.738 -0.027 0.000 0.915 148 Q HN 0.542 nan 8.270 nan 0.000 0.440 149 R N -0.432 120.065 120.500 -0.006 0.000 2.056 149 R HA -0.035 4.304 4.340 -0.001 0.000 0.227 149 R C 2.299 178.585 176.300 -0.024 0.000 1.149 149 R CA 1.039 57.141 56.100 0.005 0.000 0.937 149 R CB -1.202 29.089 30.300 -0.015 0.000 0.835 149 R HN 0.273 nan 8.270 nan 0.000 0.430 150 A N 1.124 123.885 122.820 -0.097 0.000 1.944 150 A HA -0.229 4.090 4.320 -0.001 0.000 0.222 150 A C 1.954 179.367 177.584 -0.284 0.000 1.237 150 A CA 2.089 53.990 52.037 -0.227 0.000 0.668 150 A CB -1.282 17.515 19.000 -0.338 0.000 0.830 150 A HN 0.536 nan 8.150 nan 0.000 0.471 151 W N -0.919 120.318 121.300 -0.105 0.000 2.699 151 W HA 0.268 4.927 4.660 -0.002 0.000 0.249 151 W C 2.517 179.031 176.519 -0.008 0.000 1.280 151 W CA 0.616 57.934 57.345 -0.045 0.000 1.345 151 W CB -0.073 29.395 29.460 0.014 0.000 1.128 151 W HN 0.450 nan 8.180 nan 0.000 0.642 152 A N 0.421 123.334 122.820 0.155 0.000 1.878 152 A HA -0.092 4.227 4.320 -0.001 0.000 0.213 152 A C 2.132 179.742 177.584 0.043 0.000 1.192 152 A CA 0.935 53.037 52.037 0.108 0.000 0.619 152 A CB -0.323 18.724 19.000 0.078 0.000 0.837 152 A HN -0.038 nan 8.150 nan 0.000 0.446 153 K N -0.055 120.340 120.400 -0.008 0.000 2.009 153 K HA -0.140 4.179 4.320 -0.001 0.000 0.210 153 K C 1.877 178.434 176.600 -0.071 0.000 1.049 153 K CA 1.400 57.661 56.287 -0.044 0.000 0.929 153 K CB -1.160 31.294 32.500 -0.078 0.000 0.714 153 K HN 0.426 nan 8.250 nan 0.000 0.440 154 L N 1.883 123.031 121.223 -0.124 0.000 2.127 154 L HA -0.123 4.216 4.340 -0.001 0.000 0.211 154 L C 2.270 179.095 176.870 -0.076 0.000 1.089 154 L CA 1.655 56.395 54.840 -0.166 0.000 0.757 154 L CB -0.320 41.568 42.059 -0.285 0.000 0.899 154 L HN 0.080 nan 8.230 nan 0.000 0.434 155 R N -0.485 120.020 120.500 0.008 0.000 2.316 155 R HA -0.035 4.304 4.340 -0.001 0.000 0.202 155 R C 1.807 178.130 176.300 0.038 0.000 1.029 155 R CA 0.870 56.995 56.100 0.042 0.000 1.018 155 R CB -0.296 30.050 30.300 0.076 0.000 0.888 155 R HN 0.589 nan 8.270 nan 0.000 0.471 156 G N 0.372 109.181 108.800 0.016 0.000 2.437 156 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.212 156 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.212 156 G C 1.481 176.395 174.900 0.022 0.000 1.174 156 G CA -0.246 44.879 45.100 0.043 0.000 0.811 156 G HN 0.187 nan 8.290 nan 0.000 0.537 157 L N 0.346 121.527 121.223 -0.070 0.000 2.043 157 L HA -0.078 4.261 4.340 -0.001 0.000 0.212 157 L C 2.834 179.568 176.870 -0.227 0.000 1.075 157 L CA 0.994 55.712 54.840 -0.204 0.000 0.752 157 L CB -0.254 41.612 42.059 -0.321 0.000 0.891 157 L HN 0.227 nan 8.230 nan 0.000 0.432 158 I N -1.970 118.527 120.570 -0.122 0.000 2.315 158 I HA -0.322 3.848 4.170 -0.001 0.000 0.248 158 I C 2.316 178.458 176.117 0.043 0.000 1.117 158 I CA 1.215 62.479 61.300 -0.060 0.000 1.404 158 I CB -0.253 37.742 38.000 -0.008 0.000 1.071 158 I HN 0.226 nan 8.210 nan 0.000 0.419 159 Y N 1.267 121.536 120.300 -0.052 0.000 2.397 159 Y HA -0.138 4.411 4.550 -0.001 0.000 0.292 159 Y C 2.778 178.646 175.900 -0.053 0.000 1.115 159 Y CA 0.986 59.055 58.100 -0.052 0.000 1.208 159 Y CB -0.137 38.303 38.460 -0.033 0.000 1.046 159 Y HN 0.184 nan 8.280 nan 0.000 0.552 160 S N -1.401 114.280 115.700 -0.031 0.000 2.377 160 S HA -0.159 4.310 4.470 -0.001 0.000 0.223 160 S C 1.671 176.238 174.600 -0.056 0.000 1.030 160 S CA 1.278 59.423 58.200 -0.092 0.000 0.970 160 S CB -0.788 62.430 63.200 0.029 0.000 0.830 160 S HN 0.484 nan 8.310 nan 0.000 0.473 161 H N 1.279 120.253 119.070 -0.160 0.000 2.387 161 H HA 0.110 4.666 4.556 -0.001 0.000 0.299 161 H C 2.178 177.387 175.328 -0.198 0.000 1.090 161 H CA 1.306 57.262 56.048 -0.153 0.000 1.332 161 H CB -0.687 29.000 29.762 -0.125 0.000 1.386 161 H HN 0.276 nan 8.280 nan 0.000 0.516 162 V N 0.444 120.270 119.914 -0.147 0.000 2.379 162 V HA -0.228 3.891 4.120 -0.001 0.000 0.245 162 V C 2.529 178.449 176.094 -0.291 0.000 1.044 162 V CA 2.116 64.238 62.300 -0.297 0.000 1.036 162 V CB -0.800 30.671 31.823 -0.587 0.000 0.664 162 V HN 0.692 nan 8.190 nan 0.000 0.453 163 T N -0.859 113.424 114.554 -0.451 0.000 2.788 163 T HA -0.148 4.201 4.350 -0.001 0.000 0.268 163 T C 1.945 176.530 174.700 -0.193 0.000 1.044 163 T CA 1.466 63.299 62.100 -0.445 0.000 1.139 163 T CB -0.509 67.986 68.868 -0.622 0.000 0.867 163 T HN 0.449 nan 8.240 nan 0.000 0.454 164 A N 2.100 124.817 122.820 -0.173 0.000 1.902 164 A HA 0.315 4.634 4.320 -0.001 0.000 0.217 164 A C 2.870 180.410 177.584 -0.074 0.000 1.181 164 A CA 1.929 53.895 52.037 -0.117 0.000 0.623 164 A CB -1.469 17.439 19.000 -0.153 0.000 0.818 164 A HN 0.748 nan 8.150 nan 0.000 0.443 165 A N -1.372 121.402 122.820 -0.078 0.000 1.917 165 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 165 A C 2.078 179.636 177.584 -0.043 0.000 1.182 165 A CA 1.769 53.766 52.037 -0.066 0.000 0.633 165 A CB -0.876 18.074 19.000 -0.084 0.000 0.819 165 A HN 0.579 nan 8.150 nan 0.000 0.448 166 Y N 0.148 120.334 120.300 -0.190 0.000 2.274 166 Y HA -0.163 4.386 4.550 -0.002 0.000 0.290 166 Y C 2.407 178.296 175.900 -0.018 0.000 1.145 166 Y CA 1.669 59.680 58.100 -0.149 0.000 1.203 166 Y CB -0.218 38.056 38.460 -0.310 0.000 0.984 166 Y HN 0.303 nan 8.280 nan 0.000 0.533 167 K N -0.302 120.158 120.400 0.099 0.000 1.973 167 K HA -0.202 4.117 4.320 -0.001 0.000 0.212 167 K C 2.097 178.722 176.600 0.041 0.000 1.047 167 K CA 1.392 57.723 56.287 0.074 0.000 0.937 167 K CB -0.262 32.251 32.500 0.022 0.000 0.721 167 K HN 0.034 nan 8.250 nan 0.000 0.440 168 E N 0.825 121.025 120.200 -0.000 0.000 2.108 168 E HA -0.214 4.135 4.350 -0.001 0.000 0.203 168 E C 1.919 178.515 176.600 -0.006 0.000 1.022 168 E CA 1.409 57.800 56.400 -0.015 0.000 0.823 168 E CB -0.353 29.324 29.700 -0.038 0.000 0.744 168 E HN 0.066 nan 8.360 nan 0.000 0.456 169 V N -0.412 119.494 119.914 -0.013 0.000 2.720 169 V HA -0.104 4.015 4.120 -0.001 0.000 0.256 169 V C 1.288 177.406 176.094 0.040 0.000 1.082 169 V CA 1.017 63.310 62.300 -0.012 0.000 1.101 169 V CB -1.055 30.727 31.823 -0.068 0.000 0.693 169 V HN 0.491 nan 8.190 nan 0.000 0.479 170 G N -0.301 108.548 108.800 0.081 0.000 2.738 170 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.262 170 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.262 170 G C -0.387 174.622 174.900 0.181 0.000 1.032 170 G CA 0.070 45.233 45.100 0.105 0.000 1.278 170 G HN 0.497 nan 8.290 nan 0.000 0.537 171 W N 0.000 121.324 121.300 0.040 0.000 2.388 171 W HA 0.000 4.660 4.660 0.000 0.000 0.303 171 W CA 0.000 57.393 57.345 0.080 0.000 1.226 171 W CB 0.000 29.577 29.460 0.195 0.000 1.126 171 W HN 0.000 nan 8.180 nan 0.000 0.535