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 2uvp_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMKNFYDWIK EFVRDQGEFI AQQSGWLELE RSSYAKLIAQ TISHVLNGGS DATA SEQUENCE LLVSADSSRH WFLNYILSNL NPKDLKERPL LSVIDFNASS FYPKNDANLS DATA SEQUENCE LATIEMTYQN PMFWHVGKIE NEGLKTILLS KIPSFLWLFE ELKEDCLLLK DATA SEQUENCE EHDSLLDYKL LQLFKLFENA LFSVLYNKVT L 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.601 174.600 0.002 0.000 1.055 0 S CA 0.000 58.202 58.200 0.003 0.000 1.107 0 S CB 0.000 63.206 63.200 0.010 0.000 0.593 1 M N 2.066 121.665 119.600 -0.002 0.000 2.242 1 M HA 0.379 4.855 4.480 -0.007 0.000 0.344 1 M C 0.220 176.527 176.300 0.012 0.000 1.140 1 M CA -0.104 55.190 55.300 -0.010 0.000 1.160 1 M CB 0.962 33.550 32.600 -0.019 0.000 1.491 1 M HN 0.690 nan 8.290 nan 0.000 0.459 2 K N 1.739 122.144 120.400 0.010 0.000 2.110 2 K HA 0.229 4.545 4.320 -0.007 0.000 0.263 2 K C -0.509 176.136 176.600 0.075 0.000 0.975 2 K CA -0.611 55.711 56.287 0.059 0.000 0.895 2 K CB 0.962 33.523 32.500 0.102 0.000 1.060 2 K HN 0.554 nan 8.250 nan 0.000 0.448 3 N N 2.510 121.283 118.700 0.122 0.000 2.497 3 N HA -0.055 4.681 4.740 -0.007 0.000 0.268 3 N C 0.577 176.224 175.510 0.228 0.000 1.171 3 N CA 0.100 53.253 53.050 0.172 0.000 0.948 3 N CB 0.344 38.944 38.487 0.189 0.000 1.069 3 N HN 0.589 nan 8.380 nan 0.000 0.460 4 F N 4.232 124.213 119.950 0.051 0.000 2.063 4 F HA -0.260 4.264 4.527 -0.004 0.000 0.298 4 F C 0.928 176.749 175.800 0.035 0.000 1.109 4 F CA 1.717 59.703 58.000 -0.023 0.000 1.212 4 F CB -0.336 38.498 39.000 -0.276 0.000 0.973 4 F HN 0.677 nan 8.300 nan 0.000 0.480 5 Y N 0.425 120.868 120.300 0.238 0.000 2.293 5 Y HA -0.172 4.373 4.550 -0.008 0.000 0.291 5 Y C 2.359 178.269 175.900 0.017 0.000 1.137 5 Y CA 1.270 59.426 58.100 0.094 0.000 1.202 5 Y CB -0.789 37.779 38.460 0.179 0.000 0.990 5 Y HN 0.094 nan 8.280 nan 0.000 0.537 6 D N -0.933 119.586 120.400 0.199 0.000 2.084 6 D HA -0.209 4.427 4.640 -0.007 0.000 0.196 6 D C 1.848 178.189 176.300 0.068 0.000 0.985 6 D CA 1.206 55.278 54.000 0.120 0.000 0.826 6 D CB -0.916 39.964 40.800 0.133 0.000 0.978 6 D HN 0.463 nan 8.370 nan 0.000 0.456 7 W N 1.826 123.074 121.300 -0.085 0.000 2.335 7 W HA -0.151 4.506 4.660 -0.005 0.000 0.311 7 W C 2.131 178.563 176.519 -0.144 0.000 1.213 7 W CA 1.202 58.482 57.345 -0.109 0.000 1.274 7 W CB -0.525 28.852 29.460 -0.138 0.000 1.148 7 W HN -0.057 nan 8.180 nan 0.000 0.498 8 I N 0.929 121.231 120.570 -0.447 0.000 2.394 8 I HA -0.288 3.878 4.170 -0.007 0.000 0.251 8 I C 2.342 178.185 176.117 -0.456 0.000 1.136 8 I CA 1.550 62.373 61.300 -0.795 0.000 1.425 8 I CB -0.336 37.253 38.000 -0.685 0.000 1.079 8 I HN -0.012 nan 8.210 nan 0.000 0.425 9 K N 0.465 120.713 120.400 -0.254 0.000 2.026 9 K HA -0.207 4.109 4.320 -0.007 0.000 0.208 9 K C 1.918 178.415 176.600 -0.171 0.000 1.048 9 K CA 1.727 57.927 56.287 -0.146 0.000 0.929 9 K CB -0.112 32.352 32.500 -0.061 0.000 0.713 9 K HN 0.442 nan 8.250 nan 0.000 0.439 10 E N -0.034 120.042 120.200 -0.206 0.000 2.072 10 E HA -0.187 4.159 4.350 -0.007 0.000 0.191 10 E C 1.867 178.307 176.600 -0.266 0.000 0.985 10 E CA 0.979 57.263 56.400 -0.194 0.000 0.801 10 E CB -0.159 29.449 29.700 -0.154 0.000 0.750 10 E HN 0.223 nan 8.360 nan 0.000 0.452 11 F N 1.347 120.929 119.950 -0.614 0.000 2.102 11 F HA -0.230 4.293 4.527 -0.005 0.000 0.298 11 F C 2.192 177.766 175.800 -0.377 0.000 1.105 11 F CA 1.104 58.728 58.000 -0.627 0.000 1.239 11 F CB -0.164 38.116 39.000 -1.200 0.000 0.991 11 F HN -0.211 nan 8.300 nan 0.000 0.474 12 V N 0.943 120.776 119.914 -0.135 0.000 2.287 12 V HA -0.322 3.794 4.120 -0.007 0.000 0.248 12 V C 2.628 178.632 176.094 -0.149 0.000 1.053 12 V CA 2.235 64.480 62.300 -0.092 0.000 1.027 12 V CB -0.717 31.074 31.823 -0.053 0.000 0.646 12 V HN 0.295 nan 8.190 nan 0.000 0.447 13 R N -0.222 120.188 120.500 -0.149 0.000 2.094 13 R HA -0.236 4.100 4.340 -0.007 0.000 0.239 13 R C 2.316 178.529 176.300 -0.146 0.000 1.137 13 R CA 2.262 58.289 56.100 -0.122 0.000 0.943 13 R CB -0.749 29.488 30.300 -0.105 0.000 0.850 13 R HN 0.673 nan 8.270 nan 0.000 0.433 14 D N 0.011 120.284 120.400 -0.213 0.000 2.123 14 D HA -0.234 4.402 4.640 -0.007 0.000 0.196 14 D C 1.759 177.924 176.300 -0.226 0.000 0.992 14 D CA 1.356 55.223 54.000 -0.222 0.000 0.833 14 D CB 0.020 40.640 40.800 -0.300 0.000 0.954 14 D HN 0.326 nan 8.370 nan 0.000 0.455 15 Q N -0.019 119.564 119.800 -0.361 0.000 2.030 15 Q HA -0.138 4.198 4.340 -0.007 0.000 0.204 15 Q C 2.230 178.169 176.000 -0.103 0.000 0.986 15 Q CA 2.083 57.719 55.803 -0.278 0.000 0.843 15 Q CB -0.451 28.088 28.738 -0.332 0.000 0.904 15 Q HN 0.346 nan 8.270 nan 0.000 0.420 16 G N 0.137 108.877 108.800 -0.101 0.000 2.408 16 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.217 16 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.217 16 G C 1.047 175.909 174.900 -0.063 0.000 1.150 16 G CA 0.786 45.840 45.100 -0.077 0.000 0.776 16 G HN 0.451 nan 8.290 nan 0.000 0.542 17 E N -0.601 119.571 120.200 -0.047 0.000 2.150 17 E HA -0.042 4.304 4.350 -0.007 0.000 0.193 17 E C 1.970 178.581 176.600 0.018 0.000 0.985 17 E CA 0.381 56.767 56.400 -0.022 0.000 0.814 17 E CB -0.189 29.498 29.700 -0.021 0.000 0.752 17 E HN 0.527 nan 8.360 nan 0.000 0.466 18 F N 1.106 120.983 119.950 -0.122 0.000 2.146 18 F HA -0.152 4.371 4.527 -0.006 0.000 0.298 18 F C 2.009 177.745 175.800 -0.106 0.000 1.096 18 F CA 0.990 58.926 58.000 -0.107 0.000 1.275 18 F CB 0.078 39.006 39.000 -0.121 0.000 1.008 18 F HN -0.089 nan 8.300 nan 0.000 0.480 19 I N 0.379 120.852 120.570 -0.162 0.000 2.151 19 I HA -0.378 3.788 4.170 -0.007 0.000 0.243 19 I C 2.695 178.674 176.117 -0.229 0.000 1.080 19 I CA 1.342 62.473 61.300 -0.281 0.000 1.339 19 I CB -0.814 37.011 38.000 -0.291 0.000 1.039 19 I HN 0.251 nan 8.210 nan 0.000 0.409 20 A N -0.182 122.547 122.820 -0.151 0.000 1.902 20 A HA -0.297 4.019 4.320 -0.007 0.000 0.217 20 A C 2.321 179.834 177.584 -0.118 0.000 1.181 20 A CA 1.896 53.870 52.037 -0.106 0.000 0.623 20 A CB -0.758 18.201 19.000 -0.068 0.000 0.818 20 A HN 0.531 nan 8.150 nan 0.000 0.443 21 Q N -1.233 118.475 119.800 -0.152 0.000 2.124 21 Q HA -0.206 4.130 4.340 -0.007 0.000 0.202 21 Q C 1.496 177.387 176.000 -0.182 0.000 0.977 21 Q CA 1.527 57.245 55.803 -0.142 0.000 0.850 21 Q CB -0.047 28.617 28.738 -0.123 0.000 0.901 21 Q HN 0.601 nan 8.270 nan 0.000 0.429 22 Q N -0.486 119.129 119.800 -0.307 0.000 2.319 22 Q HA 0.026 4.362 4.340 -0.007 0.000 0.202 22 Q C 1.844 177.844 176.000 -0.001 0.000 0.896 22 Q CA 0.778 56.436 55.803 -0.241 0.000 0.942 22 Q CB 0.761 29.188 28.738 -0.518 0.000 1.083 22 Q HN 0.433 nan 8.270 nan 0.000 0.510 23 S N -0.839 114.851 115.700 -0.017 0.000 2.474 23 S HA -0.046 4.420 4.470 -0.007 0.000 0.235 23 S C 1.636 176.277 174.600 0.068 0.000 0.997 23 S CA 0.985 59.224 58.200 0.065 0.000 0.949 23 S CB -0.230 62.962 63.200 -0.013 0.000 0.766 23 S HN 0.341 nan 8.310 nan 0.000 0.517 24 G N 1.128 109.947 108.800 0.031 0.000 3.233 24 G HA2 0.151 4.107 3.960 -0.007 0.000 0.227 24 G HA3 0.151 4.107 3.960 -0.007 0.000 0.227 24 G C 0.992 175.851 174.900 -0.070 0.000 1.175 24 G CA -0.025 45.047 45.100 -0.046 0.000 0.781 24 G HN 0.707 nan 8.290 nan 0.000 0.542 25 W N -0.031 121.222 121.300 -0.078 0.000 2.338 25 W HA -0.114 4.542 4.660 -0.006 0.000 0.304 25 W C 1.284 177.759 176.519 -0.072 0.000 1.212 25 W CA 0.420 57.720 57.345 -0.074 0.000 1.264 25 W CB -1.019 28.390 29.460 -0.085 0.000 1.142 25 W HN 0.189 nan 8.180 nan 0.000 0.512 26 L N 1.880 122.330 121.223 -1.287 0.000 2.109 26 L HA -0.072 4.264 4.340 -0.007 0.000 0.207 26 L C 2.743 179.301 176.870 -0.521 0.000 1.086 26 L CA 2.432 56.504 54.840 -1.279 0.000 0.760 26 L CB -1.228 39.855 42.059 -1.625 0.000 0.910 26 L HN 0.138 nan 8.230 nan 0.000 0.437 27 E N -0.627 119.361 120.200 -0.352 0.000 2.160 27 E HA -0.234 4.112 4.350 -0.007 0.000 0.195 27 E C 2.057 178.615 176.600 -0.071 0.000 0.991 27 E CA 1.335 57.646 56.400 -0.148 0.000 0.810 27 E CB -0.142 29.488 29.700 -0.117 0.000 0.742 27 E HN 0.583 nan 8.360 nan 0.000 0.466 28 L N 0.916 122.099 121.223 -0.068 0.000 2.418 28 L HA 0.030 4.366 4.340 -0.007 0.000 0.218 28 L C 0.849 177.737 176.870 0.029 0.000 1.125 28 L CA 0.088 54.926 54.840 -0.003 0.000 0.835 28 L CB -0.113 41.961 42.059 0.024 0.000 0.953 28 L HN 0.019 nan 8.230 nan 0.000 0.454 29 E N 1.485 121.701 120.200 0.025 0.000 2.392 29 E HA 0.020 4.366 4.350 -0.007 0.000 0.264 29 E C 0.049 176.732 176.600 0.138 0.000 1.024 29 E CA -0.096 56.360 56.400 0.094 0.000 0.903 29 E CB 0.690 30.432 29.700 0.071 0.000 0.963 29 E HN 0.108 nan 8.360 nan 0.000 0.432 30 R N 1.369 121.935 120.500 0.110 0.000 2.537 30 R HA -0.081 4.255 4.340 -0.007 0.000 0.281 30 R C 1.019 177.370 176.300 0.085 0.000 0.988 30 R CA 0.578 56.722 56.100 0.073 0.000 1.077 30 R CB 0.341 30.672 30.300 0.052 0.000 0.932 30 R HN 0.521 nan 8.270 nan 0.000 0.409 31 S N 1.998 117.666 115.700 -0.054 0.000 2.723 31 S HA -0.056 4.410 4.470 -0.007 0.000 0.231 31 S C 1.253 175.563 174.600 -0.483 0.000 0.967 31 S CA 0.709 58.709 58.200 -0.334 0.000 0.958 31 S CB 0.168 63.205 63.200 -0.271 0.000 0.778 31 S HN 0.649 nan 8.310 nan 0.000 0.537 32 S N 1.529 117.126 115.700 -0.171 0.000 2.419 32 S HA -0.094 4.372 4.470 -0.007 0.000 0.235 32 S C 1.437 175.979 174.600 -0.095 0.000 1.019 32 S CA 1.422 59.563 58.200 -0.098 0.000 0.982 32 S CB -0.619 62.586 63.200 0.008 0.000 0.789 32 S HN 1.003 nan 8.310 nan 0.000 0.490 33 Y N 0.931 121.224 120.300 -0.012 0.000 2.333 33 Y HA 0.085 4.631 4.550 -0.006 0.000 0.290 33 Y C 2.199 178.109 175.900 0.016 0.000 1.144 33 Y CA 0.444 58.542 58.100 -0.004 0.000 1.228 33 Y CB -0.983 37.448 38.460 -0.048 0.000 0.985 33 Y HN 0.163 nan 8.280 nan 0.000 0.542 34 A N 1.501 123.945 122.820 -0.628 0.000 1.902 34 A HA -0.159 4.157 4.320 -0.007 0.000 0.217 34 A C 2.276 179.774 177.584 -0.144 0.000 1.181 34 A CA 1.787 53.613 52.037 -0.352 0.000 0.623 34 A CB -0.575 18.145 19.000 -0.467 0.000 0.818 34 A HN 0.501 nan 8.150 nan 0.000 0.443 35 K N -1.018 119.298 120.400 -0.141 0.000 2.097 35 K HA -0.104 4.212 4.320 -0.007 0.000 0.206 35 K C 1.914 178.493 176.600 -0.035 0.000 1.049 35 K CA 1.307 57.548 56.287 -0.077 0.000 0.933 35 K CB -0.347 32.113 32.500 -0.066 0.000 0.717 35 K HN 0.389 nan 8.250 nan 0.000 0.442 36 L N 1.620 122.851 121.223 0.014 0.000 2.056 36 L HA -0.115 4.221 4.340 -0.007 0.000 0.207 36 L C 1.960 178.825 176.870 -0.009 0.000 1.078 36 L CA 1.424 56.306 54.840 0.070 0.000 0.749 36 L CB -0.264 41.920 42.059 0.208 0.000 0.901 36 L HN 0.115 nan 8.230 nan 0.000 0.433 37 I N -0.579 120.027 120.570 0.060 0.000 2.226 37 I HA -0.324 3.842 4.170 -0.007 0.000 0.245 37 I C 2.563 178.628 176.117 -0.087 0.000 1.100 37 I CA 1.226 62.531 61.300 0.009 0.000 1.374 37 I CB -0.596 37.522 38.000 0.196 0.000 1.057 37 I HN 0.356 nan 8.210 nan 0.000 0.413 38 A N 0.095 122.874 122.820 -0.070 0.000 1.908 38 A HA -0.282 4.034 4.320 -0.007 0.000 0.218 38 A C 2.236 179.762 177.584 -0.097 0.000 1.181 38 A CA 1.708 53.693 52.037 -0.087 0.000 0.627 38 A CB -0.657 18.299 19.000 -0.074 0.000 0.818 38 A HN 0.474 nan 8.150 nan 0.000 0.445 39 Q N -1.033 118.708 119.800 -0.098 0.000 2.124 39 Q HA -0.122 4.215 4.340 -0.007 0.000 0.202 39 Q C 2.164 178.089 176.000 -0.123 0.000 0.977 39 Q CA 1.924 57.672 55.803 -0.091 0.000 0.850 39 Q CB -0.306 28.389 28.738 -0.072 0.000 0.901 39 Q HN 0.706 nan 8.270 nan 0.000 0.429 40 T N 0.913 115.320 114.554 -0.245 0.000 2.777 40 T HA -0.071 4.275 4.350 -0.007 0.000 0.266 40 T C 1.836 176.472 174.700 -0.107 0.000 1.040 40 T CA 0.859 62.766 62.100 -0.322 0.000 1.141 40 T CB -0.132 68.199 68.868 -0.894 0.000 0.868 40 T HN 0.196 nan 8.240 nan 0.000 0.444 41 I N 1.245 121.747 120.570 -0.113 0.000 2.226 41 I HA -0.183 3.983 4.170 -0.007 0.000 0.245 41 I C 2.682 178.739 176.117 -0.100 0.000 1.100 41 I CA 0.972 62.192 61.300 -0.135 0.000 1.374 41 I CB -0.382 37.501 38.000 -0.196 0.000 1.057 41 I HN 0.179 nan 8.210 nan 0.000 0.413 42 S N -0.544 115.111 115.700 -0.074 0.000 2.368 42 S HA -0.278 4.188 4.470 -0.007 0.000 0.225 42 S C 1.949 176.531 174.600 -0.030 0.000 1.030 42 S CA 1.555 59.721 58.200 -0.055 0.000 0.999 42 S CB -0.497 62.677 63.200 -0.043 0.000 0.844 42 S HN 0.530 nan 8.310 nan 0.000 0.459 43 H N 1.335 120.345 119.070 -0.099 0.000 2.319 43 H HA -0.062 4.491 4.556 -0.007 0.000 0.299 43 H C 1.871 177.153 175.328 -0.077 0.000 1.092 43 H CA 1.976 57.972 56.048 -0.086 0.000 1.302 43 H CB -0.470 29.232 29.762 -0.100 0.000 1.373 43 H HN 0.146 nan 8.280 nan 0.000 0.497 44 V N 0.650 120.525 119.914 -0.066 0.000 2.295 44 V HA -0.252 3.864 4.120 -0.007 0.000 0.246 44 V C 2.797 178.800 176.094 -0.151 0.000 1.049 44 V CA 1.840 64.070 62.300 -0.117 0.000 1.024 44 V CB -0.731 31.052 31.823 -0.067 0.000 0.648 44 V HN 0.439 nan 8.190 nan 0.000 0.447 45 L N 0.124 121.266 121.223 -0.135 0.000 2.042 45 L HA -0.243 4.093 4.340 -0.007 0.000 0.210 45 L C 1.985 178.787 176.870 -0.113 0.000 1.076 45 L CA 2.039 56.807 54.840 -0.120 0.000 0.749 45 L CB -0.538 41.459 42.059 -0.104 0.000 0.893 45 L HN 0.490 nan 8.230 nan 0.000 0.432 46 N N -0.703 117.917 118.700 -0.133 0.000 2.515 46 N HA 0.021 4.757 4.740 -0.007 0.000 0.191 46 N C 0.926 176.343 175.510 -0.155 0.000 1.182 46 N CA 0.530 53.503 53.050 -0.128 0.000 0.879 46 N CB 0.331 38.751 38.487 -0.113 0.000 0.984 46 N HN 0.456 nan 8.380 nan 0.000 0.453 47 G N -0.271 108.424 108.800 -0.175 0.000 2.141 47 G HA2 -0.203 3.753 3.960 -0.007 0.000 0.231 47 G HA3 -0.203 3.753 3.960 -0.007 0.000 0.231 47 G C 0.352 175.121 174.900 -0.219 0.000 0.984 47 G CA -0.288 44.721 45.100 -0.151 0.000 0.660 47 G HN 0.483 nan 8.290 nan 0.000 0.525 48 G N 0.009 108.542 108.800 -0.444 0.000 2.572 48 G HA2 0.664 4.620 3.960 -0.007 0.000 0.261 48 G HA3 0.664 4.620 3.960 -0.007 0.000 0.261 48 G C 0.459 175.204 174.900 -0.259 0.000 1.197 48 G CA 0.782 45.472 45.100 -0.684 0.000 0.870 48 G HN 1.530 nan 8.290 nan 0.000 0.548 49 S N -0.393 115.303 115.700 -0.007 0.000 2.593 49 S HA 0.670 5.136 4.470 -0.007 0.000 0.297 49 S C -0.813 173.858 174.600 0.117 0.000 1.112 49 S CA -0.909 57.322 58.200 0.052 0.000 1.043 49 S CB 1.826 65.026 63.200 -0.001 0.000 1.054 49 S HN 0.286 nan 8.310 nan 0.000 0.516 50 L N 2.288 123.561 121.223 0.082 0.000 2.298 50 L HA 0.505 4.841 4.340 -0.007 0.000 0.284 50 L C -0.985 175.884 176.870 -0.002 0.000 1.013 50 L CA -0.710 54.191 54.840 0.101 0.000 0.824 50 L CB 0.839 43.066 42.059 0.279 0.000 1.221 50 L HN 0.670 nan 8.230 nan 0.000 0.418 51 L N 5.176 126.327 121.223 -0.121 0.000 2.259 51 L HA 0.429 4.765 4.340 -0.007 0.000 0.288 51 L C -0.084 176.828 176.870 0.068 0.000 1.051 51 L CA -0.051 54.704 54.840 -0.143 0.000 0.824 51 L CB 1.333 43.091 42.059 -0.501 0.000 1.206 51 L HN 0.195 nan 8.230 nan 0.000 0.429 52 V N 2.558 122.517 119.914 0.074 0.000 2.394 52 V HA 0.724 4.840 4.120 -0.007 0.000 0.282 52 V C 0.217 176.341 176.094 0.049 0.000 1.031 52 V CA -0.417 61.846 62.300 -0.061 0.000 0.881 52 V CB 1.391 33.001 31.823 -0.356 0.000 0.982 52 V HN 0.852 nan 8.190 nan 0.000 0.451 53 S N 3.284 119.031 115.700 0.079 0.000 2.632 53 S HA 0.999 5.465 4.470 -0.007 0.000 0.289 53 S C -0.581 173.940 174.600 -0.132 0.000 1.115 53 S CA -0.424 57.878 58.200 0.171 0.000 0.889 53 S CB 2.461 66.038 63.200 0.628 0.000 1.116 53 S HN 1.447 nan 8.310 nan 0.000 0.486 54 A N 1.025 123.785 122.820 -0.101 0.000 2.594 54 A HA 0.688 5.004 4.320 -0.007 0.000 0.295 54 A C -0.962 176.649 177.584 0.045 0.000 1.071 54 A CA -0.790 51.098 52.037 -0.247 0.000 0.685 54 A CB 0.841 19.711 19.000 -0.218 0.000 1.285 54 A HN 1.000 nan 8.150 nan 0.000 0.405 55 D N 0.746 121.163 120.400 0.029 0.000 2.369 55 D HA 0.218 4.854 4.640 -0.007 0.000 0.241 55 D C 1.446 177.797 176.300 0.084 0.000 1.271 55 D CA 0.384 54.474 54.000 0.149 0.000 0.942 55 D CB 0.271 41.168 40.800 0.162 0.000 1.129 55 D HN 0.548 nan 8.370 nan 0.000 0.476 56 S N -0.246 115.438 115.700 -0.027 0.000 2.370 56 S HA -0.203 4.263 4.470 -0.007 0.000 0.226 56 S C 1.888 176.264 174.600 -0.372 0.000 1.033 56 S CA 1.119 59.086 58.200 -0.388 0.000 1.011 56 S CB -0.807 62.263 63.200 -0.216 0.000 0.852 56 S HN 0.446 nan 8.310 nan 0.000 0.457 57 S N 1.145 116.790 115.700 -0.092 0.000 2.474 57 S HA 0.168 4.634 4.470 -0.007 0.000 0.235 57 S C 1.474 176.143 174.600 0.115 0.000 0.997 57 S CA 0.659 58.875 58.200 0.027 0.000 0.949 57 S CB -0.146 63.103 63.200 0.082 0.000 0.766 57 S HN 0.342 nan 8.310 nan 0.000 0.517 58 R N 0.047 120.536 120.500 -0.017 0.000 2.507 58 R HA 0.341 4.677 4.340 -0.007 0.000 0.298 58 R C 0.995 177.166 176.300 -0.215 0.000 0.999 58 R CA -0.050 55.899 56.100 -0.251 0.000 1.082 58 R CB -0.525 29.626 30.300 -0.249 0.000 1.246 58 R HN 0.560 nan 8.270 nan 0.000 0.553 59 H N -0.561 118.432 119.070 -0.128 0.000 2.390 59 H HA -0.215 4.337 4.556 -0.007 0.000 0.298 59 H C 1.295 176.576 175.328 -0.078 0.000 1.106 59 H CA 1.522 57.508 56.048 -0.103 0.000 1.297 59 H CB 0.075 29.822 29.762 -0.025 0.000 1.375 59 H HN 0.456 nan 8.280 nan 0.000 0.509 60 W N 0.637 122.011 121.300 0.124 0.000 2.342 60 W HA -0.248 4.408 4.660 -0.006 0.000 0.297 60 W C 1.635 178.212 176.519 0.097 0.000 1.213 60 W CA 0.471 57.865 57.345 0.081 0.000 1.251 60 W CB -1.291 28.204 29.460 0.058 0.000 1.136 60 W HN 0.080 nan 8.180 nan 0.000 0.526 61 F N 1.584 120.940 119.950 -0.989 0.000 2.234 61 F HA -0.005 4.518 4.527 -0.007 0.000 0.296 61 F C 2.563 178.043 175.800 -0.534 0.000 1.089 61 F CA 1.135 58.518 58.000 -1.028 0.000 1.343 61 F CB -0.866 37.199 39.000 -1.558 0.000 1.040 61 F HN -0.219 nan 8.300 nan 0.000 0.498 62 L N 0.458 121.372 121.223 -0.515 0.000 2.013 62 L HA -0.326 4.010 4.340 -0.007 0.000 0.212 62 L C 2.456 179.083 176.870 -0.405 0.000 1.073 62 L CA 2.100 56.635 54.840 -0.509 0.000 0.753 62 L CB -0.747 41.099 42.059 -0.355 0.000 0.890 62 L HN 0.241 nan 8.230 nan 0.000 0.432 63 N N -0.429 118.134 118.700 -0.227 0.000 2.069 63 N HA -0.311 4.425 4.740 -0.007 0.000 0.191 63 N C 1.911 177.326 175.510 -0.160 0.000 1.031 63 N CA 2.007 54.978 53.050 -0.131 0.000 0.852 63 N CB -0.490 37.999 38.487 0.004 0.000 1.018 63 N HN 0.471 nan 8.380 nan 0.000 0.423 64 Y N 1.351 121.467 120.300 -0.307 0.000 2.128 64 Y HA -0.103 4.443 4.550 -0.007 0.000 0.284 64 Y C 2.439 177.945 175.900 -0.656 0.000 1.154 64 Y CA 1.606 59.483 58.100 -0.370 0.000 1.149 64 Y CB -0.396 37.890 38.460 -0.289 0.000 0.976 64 Y HN 0.055 nan 8.280 nan 0.000 0.505 65 I N -0.336 119.753 120.570 -0.802 0.000 2.127 65 I HA -0.382 3.784 4.170 -0.007 0.000 0.241 65 I C 2.324 178.170 176.117 -0.451 0.000 1.075 65 I CA 1.628 62.407 61.300 -0.869 0.000 1.334 65 I CB -0.558 36.831 38.000 -1.018 0.000 1.040 65 I HN 0.256 nan 8.210 nan 0.000 0.405 66 L N 0.310 121.314 121.223 -0.364 0.000 2.017 66 L HA -0.210 4.126 4.340 -0.007 0.000 0.208 66 L C 2.788 179.570 176.870 -0.146 0.000 1.073 66 L CA 1.887 56.610 54.840 -0.195 0.000 0.745 66 L CB -0.812 41.145 42.059 -0.169 0.000 0.894 66 L HN 0.385 nan 8.230 nan 0.000 0.432 67 S N -0.874 114.705 115.700 -0.201 0.000 2.436 67 S HA -0.089 4.377 4.470 -0.007 0.000 0.228 67 S C 1.591 176.090 174.600 -0.168 0.000 1.014 67 S CA 1.117 59.225 58.200 -0.153 0.000 0.950 67 S CB -0.431 62.685 63.200 -0.138 0.000 0.784 67 S HN 0.386 nan 8.310 nan 0.000 0.504 68 N N 1.231 119.751 118.700 -0.301 0.000 2.207 68 N HA 0.177 4.913 4.740 -0.007 0.000 0.182 68 N C 1.420 177.003 175.510 0.122 0.000 1.020 68 N CA 0.722 53.669 53.050 -0.171 0.000 0.858 68 N CB -0.332 37.897 38.487 -0.431 0.000 0.991 68 N HN 0.157 nan 8.380 nan 0.000 0.427 69 L N 0.510 121.851 121.223 0.198 0.000 2.093 69 L HA 0.045 4.381 4.340 -0.007 0.000 0.208 69 L C -0.054 176.937 176.870 0.201 0.000 1.085 69 L CA 1.455 56.482 54.840 0.312 0.000 0.755 69 L CB -0.524 41.737 42.059 0.336 0.000 0.904 69 L HN 0.184 nan 8.230 nan 0.000 0.435 70 N N 0.143 118.905 118.700 0.104 0.000 2.804 70 N HA 0.251 4.987 4.740 -0.007 0.000 0.251 70 N C -2.499 173.031 175.510 0.034 0.000 1.250 70 N CA -1.131 51.966 53.050 0.078 0.000 0.820 70 N CB 1.409 39.936 38.487 0.066 0.000 1.156 70 N HN 0.095 nan 8.380 nan 0.000 0.512 71 P HA 0.075 nan 4.420 nan 0.000 0.272 71 P C 0.959 178.265 177.300 0.009 0.000 1.240 71 P CA -0.316 62.786 63.100 0.004 0.000 0.791 71 P CB 1.971 33.673 31.700 0.002 0.000 0.978 72 K N 0.129 120.530 120.400 0.002 0.000 2.044 72 K HA -0.198 4.118 4.320 -0.007 0.000 0.210 72 K C 0.522 177.129 176.600 0.012 0.000 1.049 72 K CA 1.694 57.985 56.287 0.006 0.000 0.927 72 K CB -0.272 32.231 32.500 0.004 0.000 0.713 72 K HN 0.462 nan 8.250 nan 0.000 0.443 73 D N 0.073 120.479 120.400 0.011 0.000 2.427 73 D HA 0.095 4.731 4.640 -0.007 0.000 0.226 73 D C 0.701 177.011 176.300 0.016 0.000 1.076 73 D CA -0.114 53.894 54.000 0.013 0.000 0.849 73 D CB 0.973 41.779 40.800 0.010 0.000 1.052 73 D HN 0.098 nan 8.370 nan 0.000 0.515 74 L N 3.278 124.516 121.223 0.026 0.000 2.291 74 L HA -0.064 4.272 4.340 -0.007 0.000 0.214 74 L C 1.737 178.627 176.870 0.033 0.000 1.120 74 L CA 0.388 55.251 54.840 0.038 0.000 0.799 74 L CB -0.369 41.723 42.059 0.054 0.000 0.925 74 L HN 0.518 nan 8.230 nan 0.000 0.446 75 K N -0.554 119.860 120.400 0.024 0.000 1.692 75 K HA -0.299 4.017 4.320 -0.007 0.000 0.132 75 K C 0.969 177.587 176.600 0.029 0.000 1.028 75 K CA 2.025 58.324 56.287 0.019 0.000 0.304 75 K CB -0.868 31.637 32.500 0.008 0.000 0.686 75 K HN 0.095 nan 8.250 nan 0.000 0.815 76 E N 1.923 122.142 120.200 0.032 0.000 2.474 76 E HA 0.072 4.418 4.350 -0.007 0.000 0.195 76 E C 0.112 176.779 176.600 0.112 0.000 1.039 76 E CA 0.291 56.717 56.400 0.045 0.000 0.881 76 E CB 0.239 29.939 29.700 0.001 0.000 0.970 76 E HN 0.221 nan 8.360 nan 0.000 0.486 77 R N 2.115 122.696 120.500 0.135 0.000 2.694 77 R HA 0.130 4.466 4.340 -0.007 0.000 0.268 77 R C -1.942 174.485 176.300 0.211 0.000 1.061 77 R CA -1.064 55.176 56.100 0.234 0.000 1.133 77 R CB -0.229 30.169 30.300 0.163 0.000 1.020 77 R HN -0.026 nan 8.270 nan 0.000 0.475 78 P HA 0.007 nan 4.420 nan 0.000 0.274 78 P C -0.933 176.452 177.300 0.143 0.000 1.246 78 P CA -0.451 62.746 63.100 0.163 0.000 0.795 78 P CB 0.563 32.343 31.700 0.133 0.000 1.006 79 L N 2.328 123.609 121.223 0.098 0.000 2.295 79 L HA 0.243 4.579 4.340 -0.007 0.000 0.288 79 L C -0.324 176.594 176.870 0.079 0.000 1.079 79 L CA -0.193 54.699 54.840 0.087 0.000 0.830 79 L CB -0.797 41.301 42.059 0.065 0.000 1.200 79 L HN 0.200 nan 8.230 nan 0.000 0.438 80 L N 3.481 124.761 121.223 0.096 0.000 2.417 80 L HA 0.255 4.591 4.340 -0.007 0.000 0.268 80 L C 0.911 177.828 176.870 0.078 0.000 1.158 80 L CA -0.181 54.707 54.840 0.081 0.000 0.819 80 L CB 1.206 43.332 42.059 0.112 0.000 1.112 80 L HN 0.642 nan 8.230 nan 0.000 0.458 81 S N 2.632 118.369 115.700 0.063 0.000 3.072 81 S HA 0.369 4.835 4.470 -0.007 0.000 0.306 81 S C -0.493 174.156 174.600 0.081 0.000 1.207 81 S CA -0.597 57.642 58.200 0.066 0.000 1.008 81 S CB -0.512 62.716 63.200 0.046 0.000 1.390 81 S HN 0.330 nan 8.310 nan 0.000 0.523 82 V N 6.519 126.482 119.914 0.081 0.000 2.588 82 V HA 0.608 4.724 4.120 -0.007 0.000 0.304 82 V C -0.561 175.561 176.094 0.047 0.000 1.042 82 V CA -0.761 61.584 62.300 0.075 0.000 0.877 82 V CB 1.765 33.642 31.823 0.091 0.000 0.996 82 V HN 0.693 nan 8.190 nan 0.000 0.425 83 I N 2.884 123.469 120.570 0.026 0.000 2.498 83 I HA 0.389 4.555 4.170 -0.007 0.000 0.290 83 I C -0.435 175.703 176.117 0.036 0.000 1.032 83 I CA -0.310 61.016 61.300 0.042 0.000 1.073 83 I CB 2.056 40.078 38.000 0.037 0.000 1.251 83 I HN 0.545 nan 8.210 nan 0.000 0.426 84 D N 5.044 125.460 120.400 0.027 0.000 2.359 84 D HA -0.006 4.630 4.640 -0.007 0.000 0.250 84 D C 0.617 176.981 176.300 0.107 0.000 1.264 84 D CA 0.199 54.199 54.000 0.000 0.000 0.911 84 D CB 0.405 41.167 40.800 -0.063 0.000 1.056 84 D HN 0.385 nan 8.370 nan 0.000 0.499 85 F N 4.605 124.556 119.950 0.000 0.000 2.206 85 F HA -0.072 4.451 4.527 -0.006 0.000 0.298 85 F C 1.603 177.493 175.800 0.150 0.000 1.090 85 F CA 0.685 58.758 58.000 0.120 0.000 1.323 85 F CB -0.245 38.885 39.000 0.216 0.000 1.028 85 F HN 0.296 nan 8.300 nan 0.000 0.492 86 N N 0.837 119.493 118.700 -0.074 0.000 2.091 86 N HA -0.197 4.539 4.740 -0.007 0.000 0.193 86 N C 1.773 177.014 175.510 -0.448 0.000 1.021 86 N CA 1.804 54.602 53.050 -0.420 0.000 0.862 86 N CB -0.675 37.541 38.487 -0.451 0.000 1.018 86 N HN 0.373 nan 8.380 nan 0.000 0.429 87 A N -0.582 122.082 122.820 -0.259 0.000 2.218 87 A HA 0.135 4.451 4.320 -0.007 0.000 0.209 87 A C 1.081 178.560 177.584 -0.174 0.000 1.168 87 A CA -0.059 51.849 52.037 -0.214 0.000 0.804 87 A CB -0.186 18.719 19.000 -0.158 0.000 0.834 87 A HN 0.228 nan 8.150 nan 0.000 0.482 88 S N -0.321 115.287 115.700 -0.153 0.000 2.572 88 S HA 0.159 4.625 4.470 -0.007 0.000 0.279 88 S C 1.244 175.694 174.600 -0.249 0.000 1.341 88 S CA 0.192 58.287 58.200 -0.174 0.000 1.043 88 S CB 0.721 63.943 63.200 0.037 0.000 0.887 88 S HN 0.373 nan 8.310 nan 0.000 0.516 89 S N 3.159 118.602 115.700 -0.429 0.000 2.507 89 S HA 0.010 4.476 4.470 -0.007 0.000 0.235 89 S C 0.632 175.175 174.600 -0.095 0.000 0.988 89 S CA 0.823 58.847 58.200 -0.293 0.000 0.944 89 S CB -0.420 62.590 63.200 -0.317 0.000 0.762 89 S HN 0.762 nan 8.310 nan 0.000 0.526 90 F N -0.413 119.636 119.950 0.166 0.000 2.765 90 F HA 0.333 4.856 4.527 -0.006 0.000 0.302 90 F C 0.601 176.485 175.800 0.140 0.000 1.111 90 F CA -1.893 56.238 58.000 0.220 0.000 1.359 90 F CB -1.124 38.112 39.000 0.393 0.000 1.097 90 F HN 0.120 nan 8.300 nan 0.000 0.577 91 Y N 5.560 125.782 120.300 -0.130 0.000 2.632 91 Y HA 0.158 4.704 4.550 -0.006 0.000 0.329 91 Y C -2.038 173.788 175.900 -0.123 0.000 1.174 91 Y CA -2.817 55.020 58.100 -0.439 0.000 1.469 91 Y CB 0.100 38.229 38.460 -0.551 0.000 1.242 91 Y HN -0.126 nan 8.280 nan 0.000 0.540 92 P HA 0.116 nan 4.420 nan 0.000 0.275 92 P C -1.149 176.099 177.300 -0.086 0.000 1.227 92 P CA -0.159 62.831 63.100 -0.183 0.000 0.781 92 P CB 1.664 33.236 31.700 -0.214 0.000 0.906 93 K N 2.231 122.641 120.400 0.016 0.000 2.847 93 K HA 0.169 4.485 4.320 -0.007 0.000 0.251 93 K C 1.351 177.962 176.600 0.020 0.000 1.299 93 K CA -0.352 55.963 56.287 0.047 0.000 0.926 93 K CB -0.217 32.327 32.500 0.073 0.000 1.824 93 K HN 0.099 nan 8.250 nan 0.000 0.388 94 N N 0.864 119.579 118.700 0.024 0.000 2.014 94 N HA -0.163 4.573 4.740 -0.007 0.000 0.194 94 N C -0.184 175.330 175.510 0.007 0.000 1.083 94 N CA 1.929 54.989 53.050 0.017 0.000 0.870 94 N CB -0.078 38.421 38.487 0.020 0.000 1.061 94 N HN 0.365 nan 8.380 nan 0.000 0.427 95 D N -0.864 119.542 120.400 0.009 0.000 4.407 95 D HA 0.334 4.970 4.640 -0.007 0.000 0.224 95 D C -1.010 175.302 176.300 0.020 0.000 1.474 95 D CA 0.612 54.624 54.000 0.020 0.000 0.954 95 D CB -0.431 40.387 40.800 0.031 0.000 1.323 95 D HN 0.581 nan 8.370 nan 0.000 0.911 96 A N 0.793 123.621 122.820 0.013 0.000 6.880 96 A HA -0.259 4.057 4.320 -0.007 0.000 0.254 96 A C 0.245 177.836 177.584 0.011 0.000 2.140 96 A CA 0.574 52.618 52.037 0.012 0.000 0.766 96 A CB -0.671 18.339 19.000 0.016 0.000 0.986 96 A HN 0.462 nan 8.150 nan 0.000 0.395 97 N N 0.204 118.910 118.700 0.010 0.000 2.758 97 N HA 0.330 5.066 4.740 -0.007 0.000 0.293 97 N C 1.283 176.806 175.510 0.021 0.000 1.273 97 N CA 0.264 53.322 53.050 0.013 0.000 1.022 97 N CB -0.385 38.106 38.487 0.006 0.000 1.334 97 N HN 0.548 nan 8.380 nan 0.000 0.519 98 L N -0.429 120.810 121.223 0.027 0.000 2.042 98 L HA -0.197 4.139 4.340 -0.007 0.000 0.210 98 L C 2.241 179.138 176.870 0.045 0.000 1.076 98 L CA 1.051 55.911 54.840 0.033 0.000 0.749 98 L CB -0.540 41.545 42.059 0.044 0.000 0.893 98 L HN 0.221 nan 8.230 nan 0.000 0.432 99 S N 0.323 116.067 115.700 0.074 0.000 2.353 99 S HA -0.219 4.247 4.470 -0.007 0.000 0.222 99 S C 1.951 176.615 174.600 0.108 0.000 1.035 99 S CA 1.559 59.837 58.200 0.130 0.000 1.025 99 S CB -0.443 62.855 63.200 0.164 0.000 0.902 99 S HN 0.389 nan 8.310 nan 0.000 0.440 100 L N 1.122 122.394 121.223 0.082 0.000 2.046 100 L HA -0.164 4.172 4.340 -0.007 0.000 0.208 100 L C 2.463 179.360 176.870 0.046 0.000 1.077 100 L CA 1.626 56.519 54.840 0.088 0.000 0.747 100 L CB -0.641 41.456 42.059 0.063 0.000 0.896 100 L HN 0.367 nan 8.230 nan 0.000 0.432 101 A N -0.820 122.008 122.820 0.014 0.000 1.902 101 A HA -0.187 4.129 4.320 -0.007 0.000 0.217 101 A C 2.192 179.741 177.584 -0.059 0.000 1.181 101 A CA 2.195 54.224 52.037 -0.012 0.000 0.623 101 A CB -0.975 18.019 19.000 -0.010 0.000 0.818 101 A HN 0.515 nan 8.150 nan 0.000 0.443 102 T N 0.240 114.732 114.554 -0.103 0.000 2.777 102 T HA -0.051 4.295 4.350 -0.007 0.000 0.266 102 T C 1.780 176.259 174.700 -0.368 0.000 1.040 102 T CA 1.414 63.355 62.100 -0.265 0.000 1.141 102 T CB -0.382 68.279 68.868 -0.346 0.000 0.868 102 T HN 0.417 nan 8.240 nan 0.000 0.444 103 I N 1.080 121.529 120.570 -0.203 0.000 2.179 103 I HA -0.164 4.002 4.170 -0.007 0.000 0.242 103 I C 2.637 178.796 176.117 0.071 0.000 1.088 103 I CA 1.400 62.708 61.300 0.014 0.000 1.357 103 I CB -0.342 37.770 38.000 0.187 0.000 1.051 103 I HN 0.297 nan 8.210 nan 0.000 0.409 104 E N 0.184 120.394 120.200 0.018 0.000 2.150 104 E HA -0.234 4.112 4.350 -0.007 0.000 0.193 104 E C 2.170 178.763 176.600 -0.013 0.000 0.985 104 E CA 1.098 57.508 56.400 0.017 0.000 0.814 104 E CB -0.094 29.614 29.700 0.013 0.000 0.752 104 E HN 0.510 nan 8.360 nan 0.000 0.466 105 M N 0.356 119.920 119.600 -0.061 0.000 2.388 105 M HA -0.073 4.403 4.480 -0.007 0.000 0.265 105 M C 1.645 177.870 176.300 -0.124 0.000 1.088 105 M CA 1.148 56.400 55.300 -0.080 0.000 1.134 105 M CB 0.160 32.706 32.600 -0.090 0.000 1.384 105 M HN -0.037 nan 8.290 nan 0.000 0.447 106 T N -0.230 114.202 114.554 -0.204 0.000 2.894 106 T HA -0.009 4.337 4.350 -0.007 0.000 0.258 106 T C -0.229 174.214 174.700 -0.429 0.000 1.043 106 T CA 0.888 62.765 62.100 -0.372 0.000 1.141 106 T CB -0.161 68.347 68.868 -0.600 0.000 0.873 106 T HN 0.265 nan 8.240 nan 0.000 0.449 107 Y N 1.558 121.835 120.300 -0.039 0.000 2.342 107 Y HA 0.354 4.900 4.550 -0.007 0.000 0.334 107 Y C 1.565 177.443 175.900 -0.036 0.000 1.067 107 Y CA -1.003 57.082 58.100 -0.026 0.000 1.128 107 Y CB 0.959 39.394 38.460 -0.041 0.000 1.200 107 Y HN -0.030 nan 8.280 nan 0.000 0.464 108 Q N 1.242 121.106 119.800 0.108 0.000 2.084 108 Q HA -0.164 4.172 4.340 -0.007 0.000 0.202 108 Q C 0.167 176.193 176.000 0.043 0.000 0.978 108 Q CA 1.423 57.254 55.803 0.046 0.000 0.844 108 Q CB 0.107 28.858 28.738 0.023 0.000 0.898 108 Q HN 0.538 nan 8.270 nan 0.000 0.426 109 N N -0.310 118.424 118.700 0.056 0.000 2.785 109 N HA 0.143 4.879 4.740 -0.007 0.000 0.224 109 N C -2.961 172.600 175.510 0.085 0.000 1.448 109 N CA -1.408 51.668 53.050 0.043 0.000 0.748 109 N CB 1.046 39.517 38.487 -0.026 0.000 1.385 109 N HN -0.115 nan 8.380 nan 0.000 0.538 110 P HA 0.262 nan 4.420 nan 0.000 0.278 110 P C -0.596 176.529 177.300 -0.291 0.000 1.238 110 P CA -0.429 62.543 63.100 -0.214 0.000 0.794 110 P CB 1.319 32.732 31.700 -0.477 0.000 0.955 111 M N 2.922 122.291 119.600 -0.386 0.000 2.326 111 M HA 0.460 4.936 4.480 -0.007 0.000 0.306 111 M C -1.617 174.429 176.300 -0.424 0.000 1.054 111 M CA -0.905 54.085 55.300 -0.517 0.000 0.922 111 M CB 1.273 33.388 32.600 -0.810 0.000 1.632 111 M HN 0.011 nan 8.290 nan 0.000 0.436 112 F N 4.374 124.251 119.950 -0.122 0.000 2.424 112 F HA 0.303 4.826 4.527 -0.007 0.000 0.356 112 F C -0.660 175.216 175.800 0.126 0.000 1.110 112 F CA 0.022 57.986 58.000 -0.060 0.000 1.161 112 F CB 0.569 39.513 39.000 -0.094 0.000 1.115 112 F HN 0.544 nan 8.300 nan 0.000 0.507 113 W N 6.961 128.327 121.300 0.109 0.000 2.296 113 W HA 0.262 4.918 4.660 -0.006 0.000 0.316 113 W C -1.269 175.235 176.519 -0.026 0.000 1.022 113 W CA -1.054 56.303 57.345 0.021 0.000 1.324 113 W CB 0.000 29.431 29.460 -0.048 0.000 1.227 113 W HN 0.473 nan 8.180 nan 0.000 0.409 114 H N 4.645 123.863 119.070 0.247 0.000 2.469 114 H HA 0.613 5.165 4.556 -0.007 0.000 0.342 114 H C -1.378 173.937 175.328 -0.021 0.000 1.115 114 H CA -0.464 55.624 56.048 0.067 0.000 1.204 114 H CB 2.238 32.047 29.762 0.078 0.000 1.492 114 H HN 0.095 nan 8.280 nan 0.000 0.499 115 V N 4.856 124.270 119.914 -0.833 0.000 2.407 115 V HA 0.502 4.618 4.120 -0.007 0.000 0.291 115 V C 0.637 176.378 176.094 -0.588 0.000 1.018 115 V CA 0.339 62.332 62.300 -0.512 0.000 0.842 115 V CB 0.784 32.399 31.823 -0.347 0.000 0.996 115 V HN 1.175 nan 8.190 nan 0.000 0.426 116 G N 5.217 113.750 108.800 -0.446 0.000 2.451 116 G HA2 -0.130 3.826 3.960 -0.007 0.000 0.208 116 G HA3 -0.130 3.826 3.960 -0.007 0.000 0.208 116 G C -0.413 174.437 174.900 -0.082 0.000 1.248 116 G CA -0.685 44.119 45.100 -0.493 0.000 0.989 116 G HN 0.671 nan 8.290 nan 0.000 0.559 117 K N -0.217 120.329 120.400 0.243 0.000 2.414 117 K HA 0.363 4.679 4.320 -0.007 0.000 0.272 117 K C 0.083 176.861 176.600 0.295 0.000 0.993 117 K CA 0.314 56.787 56.287 0.310 0.000 0.964 117 K CB 0.626 33.301 32.500 0.291 0.000 0.925 117 K HN 0.378 nan 8.250 nan 0.000 0.487 118 I N 2.751 123.411 120.570 0.151 0.000 2.306 118 I HA 0.051 4.217 4.170 -0.007 0.000 0.288 118 I C 0.732 176.877 176.117 0.047 0.000 1.036 118 I CA 0.040 61.344 61.300 0.007 0.000 1.221 118 I CB 0.933 38.874 38.000 -0.098 0.000 1.385 118 I HN 0.644 nan 8.210 nan 0.000 0.472 119 E N 4.801 125.051 120.200 0.082 0.000 2.479 119 E HA 0.047 4.393 4.350 -0.007 0.000 0.193 119 E C -0.057 176.582 176.600 0.066 0.000 1.049 119 E CA 0.074 56.529 56.400 0.092 0.000 0.870 119 E CB 0.248 30.022 29.700 0.123 0.000 0.944 119 E HN 0.678 nan 8.360 nan 0.000 0.492 120 N N -0.562 118.158 118.700 0.034 0.000 2.494 120 N HA 0.073 4.809 4.740 -0.007 0.000 0.270 120 N C 0.231 175.722 175.510 -0.032 0.000 1.285 120 N CA -0.411 52.645 53.050 0.011 0.000 0.812 120 N CB 1.486 39.990 38.487 0.030 0.000 1.557 120 N HN -0.317 nan 8.380 nan 0.000 0.487 121 E N 1.086 121.270 120.200 -0.026 0.000 2.110 121 E HA -0.079 4.267 4.350 -0.007 0.000 0.193 121 E C 1.711 178.272 176.600 -0.065 0.000 0.988 121 E CA 1.709 58.087 56.400 -0.038 0.000 0.804 121 E CB -0.693 28.995 29.700 -0.021 0.000 0.745 121 E HN 0.854 nan 8.360 nan 0.000 0.458 122 G N 1.381 110.138 108.800 -0.073 0.000 2.446 122 G HA2 -0.253 3.703 3.960 -0.007 0.000 0.217 122 G HA3 -0.253 3.703 3.960 -0.007 0.000 0.217 122 G C 1.625 176.426 174.900 -0.166 0.000 1.168 122 G CA 0.865 45.905 45.100 -0.101 0.000 0.771 122 G HN 0.265 nan 8.290 nan 0.000 0.551 123 L N 0.725 121.812 121.223 -0.225 0.000 2.046 123 L HA 0.059 4.395 4.340 -0.007 0.000 0.208 123 L C 2.664 179.385 176.870 -0.249 0.000 1.077 123 L CA 2.419 57.080 54.840 -0.300 0.000 0.747 123 L CB -0.608 41.255 42.059 -0.326 0.000 0.896 123 L HN 0.243 nan 8.230 nan 0.000 0.432 124 K N -1.446 118.849 120.400 -0.175 0.000 2.063 124 K HA -0.186 4.130 4.320 -0.007 0.000 0.208 124 K C 1.901 178.428 176.600 -0.123 0.000 1.048 124 K CA 2.041 58.246 56.287 -0.137 0.000 0.928 124 K CB -0.228 32.223 32.500 -0.081 0.000 0.713 124 K HN 0.415 nan 8.250 nan 0.000 0.442 125 T N 1.247 115.736 114.554 -0.108 0.000 2.684 125 T HA -0.140 4.206 4.350 -0.007 0.000 0.267 125 T C 1.804 176.438 174.700 -0.111 0.000 1.036 125 T CA 1.591 63.639 62.100 -0.086 0.000 1.148 125 T CB -0.163 68.667 68.868 -0.064 0.000 0.863 125 T HN 0.180 nan 8.240 nan 0.000 0.436 126 I N 0.473 120.938 120.570 -0.176 0.000 2.252 126 I HA -0.115 4.051 4.170 -0.007 0.000 0.245 126 I C 1.969 177.907 176.117 -0.299 0.000 1.102 126 I CA 0.755 61.903 61.300 -0.254 0.000 1.385 126 I CB -0.229 37.521 38.000 -0.417 0.000 1.064 126 I HN 0.156 nan 8.210 nan 0.000 0.414 127 L N 0.046 121.083 121.223 -0.311 0.000 2.275 127 L HA -0.113 4.223 4.340 -0.007 0.000 0.215 127 L C 2.074 178.897 176.870 -0.079 0.000 1.119 127 L CA 1.627 56.337 54.840 -0.216 0.000 0.790 127 L CB -0.811 41.125 42.059 -0.205 0.000 0.919 127 L HN 0.255 nan 8.230 nan 0.000 0.443 128 L N -1.279 119.900 121.223 -0.073 0.000 2.591 128 L HA 0.034 4.370 4.340 -0.007 0.000 0.228 128 L C 1.528 178.392 176.870 -0.009 0.000 1.133 128 L CA -0.139 54.685 54.840 -0.028 0.000 0.880 128 L CB -0.272 41.769 42.059 -0.029 0.000 1.033 128 L HN 0.289 nan 8.230 nan 0.000 0.450 129 S N -0.089 115.606 115.700 -0.008 0.000 2.633 129 S HA 0.050 4.516 4.470 -0.007 0.000 0.257 129 S C 1.325 175.951 174.600 0.043 0.000 1.265 129 S CA -0.632 57.581 58.200 0.020 0.000 0.980 129 S CB 0.610 63.831 63.200 0.035 0.000 1.017 129 S HN 0.195 nan 8.310 nan 0.000 0.577 130 K N -0.273 120.154 120.400 0.044 0.000 2.486 130 K HA 0.088 4.404 4.320 -0.007 0.000 0.194 130 K C 0.630 177.258 176.600 0.047 0.000 1.033 130 K CA -0.005 56.305 56.287 0.038 0.000 1.004 130 K CB -1.116 31.400 32.500 0.027 0.000 0.798 130 K HN 0.601 nan 8.250 nan 0.000 0.495 131 I N 3.636 124.255 120.570 0.083 0.000 2.683 131 I HA 0.008 4.174 4.170 -0.007 0.000 0.286 131 I C -2.261 173.891 176.117 0.057 0.000 1.175 131 I CA -2.060 59.288 61.300 0.079 0.000 1.429 131 I CB 0.318 38.438 38.000 0.199 0.000 1.371 131 I HN -0.011 nan 8.210 nan 0.000 0.569 132 P HA 0.105 nan 4.420 nan 0.000 0.266 132 P C -1.401 175.870 177.300 -0.047 0.000 1.193 132 P CA 0.093 63.145 63.100 -0.079 0.000 0.770 132 P CB 0.443 32.016 31.700 -0.212 0.000 0.836 133 S N 1.419 117.121 115.700 0.004 0.000 2.579 133 S HA 0.663 5.129 4.470 -0.007 0.000 0.272 133 S C -1.490 173.206 174.600 0.161 0.000 1.141 133 S CA -0.814 57.451 58.200 0.108 0.000 0.843 133 S CB 1.276 64.580 63.200 0.173 0.000 1.122 133 S HN 0.373 nan 8.310 nan 0.000 0.468 134 F N 1.989 121.934 119.950 -0.008 0.000 2.676 134 F HA 0.515 5.038 4.527 -0.006 0.000 0.371 134 F C -1.546 174.331 175.800 0.128 0.000 1.141 134 F CA -1.027 56.937 58.000 -0.061 0.000 1.133 134 F CB 0.431 39.187 39.000 -0.406 0.000 1.376 134 F HN 0.499 nan 8.300 nan 0.000 0.491 135 L N 4.551 125.913 121.223 0.230 0.000 2.282 135 L HA 0.335 4.671 4.340 -0.007 0.000 0.288 135 L C -1.275 175.786 176.870 0.318 0.000 1.033 135 L CA -0.719 54.263 54.840 0.236 0.000 0.807 135 L CB 0.997 43.164 42.059 0.181 0.000 1.209 135 L HN 0.486 nan 8.230 nan 0.000 0.423 136 W N 5.765 126.997 121.300 -0.113 0.000 2.322 136 W HA 0.627 5.283 4.660 -0.007 0.000 0.321 136 W C -0.630 175.749 176.519 -0.232 0.000 0.991 136 W CA -0.770 56.471 57.345 -0.174 0.000 1.448 136 W CB 0.500 29.867 29.460 -0.156 0.000 1.239 136 W HN 0.248 nan 8.180 nan 0.000 0.399 137 L N 1.793 122.999 121.223 -0.028 0.000 2.301 137 L HA 0.516 4.852 4.340 -0.007 0.000 0.264 137 L C 0.541 177.292 176.870 -0.198 0.000 1.016 137 L CA -1.041 53.710 54.840 -0.148 0.000 0.821 137 L CB 1.499 43.567 42.059 0.014 0.000 1.346 137 L HN 0.031 nan 8.230 nan 0.000 0.429 138 F N -0.715 119.274 119.950 0.064 0.000 2.743 138 F HA 0.102 4.625 4.527 -0.007 0.000 0.297 138 F C 0.963 176.780 175.800 0.027 0.000 1.131 138 F CA -0.190 57.823 58.000 0.023 0.000 1.426 138 F CB 0.169 39.165 39.000 -0.007 0.000 1.116 138 F HN 0.392 nan 8.300 nan 0.000 0.583 139 E N 0.057 120.368 120.200 0.186 0.000 2.343 139 E HA 0.175 4.521 4.350 -0.007 0.000 0.270 139 E C -0.924 175.727 176.600 0.085 0.000 0.895 139 E CA -0.699 55.775 56.400 0.124 0.000 0.767 139 E CB 1.595 31.362 29.700 0.111 0.000 1.248 139 E HN 0.132 nan 8.360 nan 0.000 0.440 140 E N 2.264 122.507 120.200 0.071 0.000 1.852 140 E HA 0.116 4.462 4.350 -0.007 0.000 0.276 140 E C 0.347 176.976 176.600 0.050 0.000 1.163 140 E CA -0.053 56.381 56.400 0.058 0.000 1.117 140 E CB -0.155 29.577 29.700 0.053 0.000 1.124 140 E HN 0.456 nan 8.360 nan 0.000 0.458 141 L N 3.039 124.291 121.223 0.049 0.000 2.492 141 L HA 0.027 4.363 4.340 -0.007 0.000 0.223 141 L C 0.769 177.659 176.870 0.033 0.000 1.132 141 L CA 0.630 55.493 54.840 0.038 0.000 0.850 141 L CB -0.321 41.757 42.059 0.032 0.000 0.966 141 L HN 0.256 nan 8.230 nan 0.000 0.454 142 K N -1.108 119.317 120.400 0.040 0.000 2.480 142 K HA 0.286 4.603 4.320 -0.007 0.000 0.258 142 K C 0.197 176.823 176.600 0.043 0.000 0.990 142 K CA -0.746 55.564 56.287 0.039 0.000 0.857 142 K CB 1.298 33.823 32.500 0.041 0.000 1.384 142 K HN -0.058 nan 8.250 nan 0.000 0.446 143 E N 0.406 120.628 120.200 0.038 0.000 2.106 143 E HA -0.137 4.209 4.350 -0.007 0.000 0.192 143 E C -0.455 176.171 176.600 0.044 0.000 0.984 143 E CA 0.943 57.365 56.400 0.037 0.000 0.806 143 E CB -0.181 29.537 29.700 0.029 0.000 0.750 143 E HN 0.449 nan 8.360 nan 0.000 0.458 144 D N 1.898 122.327 120.400 0.048 0.000 2.494 144 D HA 0.188 4.824 4.640 -0.007 0.000 0.217 144 D C -0.465 175.884 176.300 0.082 0.000 1.153 144 D CA -0.117 53.919 54.000 0.061 0.000 0.954 144 D CB 0.517 41.350 40.800 0.056 0.000 1.034 144 D HN 0.292 nan 8.370 nan 0.000 0.518 145 C N 0.286 119.633 119.300 0.078 0.000 3.241 145 C HA 0.664 5.120 4.460 -0.007 0.000 0.312 145 C C -0.805 174.214 174.990 0.048 0.000 1.350 145 C CA -1.204 57.864 59.018 0.085 0.000 1.415 145 C CB 0.953 28.741 27.740 0.079 0.000 1.770 145 C HN 0.330 nan 8.230 nan 0.000 0.466 146 L N 1.973 123.187 121.223 -0.014 0.000 2.281 146 L HA 0.619 4.955 4.340 -0.007 0.000 0.285 146 L C -0.530 176.293 176.870 -0.079 0.000 1.074 146 L CA -0.821 53.940 54.840 -0.133 0.000 0.817 146 L CB 0.173 41.921 42.059 -0.518 0.000 1.168 146 L HN 0.785 nan 8.230 nan 0.000 0.434 147 L N 6.663 127.869 121.223 -0.027 0.000 2.262 147 L HA 0.417 4.753 4.340 -0.007 0.000 0.288 147 L C -0.305 176.577 176.870 0.019 0.000 1.035 147 L CA -0.320 54.530 54.840 0.016 0.000 0.820 147 L CB 1.097 43.188 42.059 0.053 0.000 1.204 147 L HN 0.555 nan 8.230 nan 0.000 0.424 148 L N 3.790 125.032 121.223 0.031 0.000 2.379 148 L HA 0.399 4.735 4.340 -0.007 0.000 0.269 148 L C 0.167 177.164 176.870 0.212 0.000 1.084 148 L CA -0.719 54.170 54.840 0.081 0.000 0.802 148 L CB 0.949 43.049 42.059 0.068 0.000 1.175 148 L HN 0.477 nan 8.230 nan 0.000 0.448 149 K N 1.749 122.212 120.400 0.104 0.000 2.267 149 K HA 0.084 4.400 4.320 -0.007 0.000 0.282 149 K C 0.599 177.186 176.600 -0.022 0.000 1.078 149 K CA -0.163 56.156 56.287 0.053 0.000 0.903 149 K CB 1.528 34.015 32.500 -0.021 0.000 1.111 149 K HN 0.538 nan 8.250 nan 0.000 0.475 150 E N 2.305 122.380 120.200 -0.208 0.000 2.058 150 E HA -0.206 4.140 4.350 -0.007 0.000 0.194 150 E C 0.400 176.565 176.600 -0.724 0.000 0.997 150 E CA 1.269 57.133 56.400 -0.894 0.000 0.801 150 E CB 0.232 29.216 29.700 -1.192 0.000 0.746 150 E HN 0.555 nan 8.360 nan 0.000 0.450 151 H N 0.113 119.057 119.070 -0.210 0.000 2.488 151 H HA 0.103 4.655 4.556 -0.007 0.000 0.294 151 H C -0.563 174.722 175.328 -0.072 0.000 1.088 151 H CA -0.200 55.764 56.048 -0.138 0.000 1.086 151 H CB -0.086 29.607 29.762 -0.115 0.000 1.569 151 H HN 0.124 nan 8.280 nan 0.000 0.548 152 D N 1.363 121.758 120.400 -0.009 0.000 2.371 152 D HA -0.060 4.576 4.640 -0.007 0.000 0.256 152 D C 1.360 177.684 176.300 0.039 0.000 1.193 152 D CA 0.101 54.108 54.000 0.011 0.000 0.881 152 D CB 1.126 41.895 40.800 -0.053 0.000 1.143 152 D HN 0.235 nan 8.370 nan 0.000 0.473 153 S N 3.411 119.167 115.700 0.093 0.000 2.474 153 S HA -0.113 4.353 4.470 -0.007 0.000 0.235 153 S C 1.724 176.418 174.600 0.157 0.000 0.997 153 S CA 0.436 58.703 58.200 0.112 0.000 0.949 153 S CB -0.198 63.069 63.200 0.113 0.000 0.766 153 S HN 0.609 nan 8.310 nan 0.000 0.517 154 L N 0.711 122.031 121.223 0.162 0.000 2.653 154 L HA 0.333 4.669 4.340 -0.007 0.000 0.231 154 L C 1.857 178.778 176.870 0.085 0.000 1.153 154 L CA -0.146 54.832 54.840 0.230 0.000 0.933 154 L CB -0.190 41.936 42.059 0.113 0.000 1.175 154 L HN 0.245 nan 8.230 nan 0.000 0.473 155 L N 0.470 121.691 121.223 -0.003 0.000 2.013 155 L HA -0.257 4.079 4.340 -0.007 0.000 0.212 155 L C 1.961 178.816 176.870 -0.024 0.000 1.073 155 L CA 2.056 56.872 54.840 -0.040 0.000 0.753 155 L CB -0.417 41.643 42.059 0.001 0.000 0.890 155 L HN 0.246 nan 8.230 nan 0.000 0.432 156 D N -1.398 118.972 120.400 -0.049 0.000 2.117 156 D HA -0.221 4.415 4.640 -0.007 0.000 0.197 156 D C 2.121 178.391 176.300 -0.051 0.000 0.987 156 D CA 1.765 55.744 54.000 -0.036 0.000 0.829 156 D CB -0.377 40.275 40.800 -0.246 0.000 0.961 156 D HN 0.466 nan 8.370 nan 0.000 0.460 157 Y N 1.268 121.582 120.300 0.025 0.000 2.224 157 Y HA -0.073 4.473 4.550 -0.007 0.000 0.289 157 Y C 2.352 178.297 175.900 0.075 0.000 1.146 157 Y CA 0.849 58.978 58.100 0.048 0.000 1.182 157 Y CB -0.276 38.200 38.460 0.027 0.000 0.983 157 Y HN -0.071 nan 8.280 nan 0.000 0.524 158 K N 0.013 120.502 120.400 0.148 0.000 2.148 158 K HA -0.101 4.215 4.320 -0.007 0.000 0.204 158 K C 1.940 178.631 176.600 0.153 0.000 1.050 158 K CA 1.040 57.386 56.287 0.099 0.000 0.942 158 K CB -0.319 31.975 32.500 -0.343 0.000 0.724 158 K HN 0.308 nan 8.250 nan 0.000 0.446 159 L N 0.886 122.121 121.223 0.021 0.000 2.017 159 L HA -0.198 4.138 4.340 -0.007 0.000 0.208 159 L C 2.303 179.302 176.870 0.216 0.000 1.073 159 L CA 1.150 55.914 54.840 -0.126 0.000 0.745 159 L CB -0.461 41.101 42.059 -0.828 0.000 0.894 159 L HN 0.180 nan 8.230 nan 0.000 0.432 160 L N -0.671 120.699 121.223 0.245 0.000 2.046 160 L HA -0.267 4.069 4.340 -0.007 0.000 0.208 160 L C 2.704 179.894 176.870 0.533 0.000 1.077 160 L CA 1.431 56.518 54.840 0.412 0.000 0.747 160 L CB -0.554 41.661 42.059 0.260 0.000 0.896 160 L HN 0.403 nan 8.230 nan 0.000 0.432 161 Q N 0.412 120.464 119.800 0.421 0.000 2.050 161 Q HA -0.202 4.134 4.340 -0.007 0.000 0.202 161 Q C 2.408 178.636 176.000 0.380 0.000 0.980 161 Q CA 1.443 57.475 55.803 0.382 0.000 0.840 161 Q CB -0.027 28.943 28.738 0.385 0.000 0.898 161 Q HN 0.491 nan 8.270 nan 0.000 0.424 162 L N -0.173 121.287 121.223 0.395 0.000 2.083 162 L HA -0.171 4.165 4.340 -0.007 0.000 0.209 162 L C 2.345 179.602 176.870 0.645 0.000 1.083 162 L CA 1.056 56.086 54.840 0.315 0.000 0.752 162 L CB -0.457 41.588 42.059 -0.024 0.000 0.899 162 L HN 0.306 nan 8.230 nan 0.000 0.433 163 F N 0.987 121.436 119.950 0.832 0.000 2.102 163 F HA -0.222 4.302 4.527 -0.006 0.000 0.298 163 F C 2.457 178.675 175.800 0.696 0.000 1.105 163 F CA 1.628 60.189 58.000 0.935 0.000 1.239 163 F CB -0.104 39.470 39.000 0.956 0.000 0.991 163 F HN -0.149 nan 8.300 nan 0.000 0.474 164 K N -0.091 120.669 120.400 0.599 0.000 2.097 164 K HA -0.186 4.130 4.320 -0.007 0.000 0.206 164 K C 1.946 178.662 176.600 0.194 0.000 1.049 164 K CA 1.508 58.019 56.287 0.373 0.000 0.933 164 K CB -0.593 32.150 32.500 0.404 0.000 0.717 164 K HN 0.275 nan 8.250 nan 0.000 0.442 165 L N 0.817 122.173 121.223 0.222 0.000 2.012 165 L HA -0.182 4.154 4.340 -0.007 0.000 0.210 165 L C 2.034 178.990 176.870 0.145 0.000 1.073 165 L CA 1.638 56.572 54.840 0.157 0.000 0.748 165 L CB -0.676 41.468 42.059 0.143 0.000 0.891 165 L HN 0.114 nan 8.230 nan 0.000 0.431 166 F N 1.153 121.151 119.950 0.079 0.000 2.102 166 F HA -0.234 4.289 4.527 -0.007 0.000 0.298 166 F C 2.471 178.222 175.800 -0.082 0.000 1.105 166 F CA 2.116 60.139 58.000 0.039 0.000 1.239 166 F CB -0.507 38.603 39.000 0.184 0.000 0.991 166 F HN 0.482 nan 8.300 nan 0.000 0.474 167 E N -0.475 119.538 120.200 -0.312 0.000 2.106 167 E HA -0.223 4.123 4.350 -0.007 0.000 0.192 167 E C 1.842 178.381 176.600 -0.102 0.000 0.984 167 E CA 1.433 57.662 56.400 -0.286 0.000 0.806 167 E CB -0.825 28.776 29.700 -0.165 0.000 0.750 167 E HN 0.478 nan 8.360 nan 0.000 0.458 168 N N 1.049 119.713 118.700 -0.060 0.000 2.188 168 N HA -0.092 4.644 4.740 -0.007 0.000 0.184 168 N C 1.945 177.414 175.510 -0.068 0.000 1.018 168 N CA 1.316 54.361 53.050 -0.010 0.000 0.858 168 N CB -0.120 38.381 38.487 0.024 0.000 0.989 168 N HN 0.328 nan 8.380 nan 0.000 0.426 169 A N 1.482 124.218 122.820 -0.140 0.000 1.877 169 A HA -0.113 4.203 4.320 -0.007 0.000 0.216 169 A C 2.231 179.642 177.584 -0.289 0.000 1.186 169 A CA 0.910 52.844 52.037 -0.172 0.000 0.620 169 A CB -0.716 18.199 19.000 -0.142 0.000 0.822 169 A HN 0.229 nan 8.150 nan 0.000 0.443 170 L N -1.337 119.582 121.223 -0.506 0.000 1.994 170 L HA -0.079 4.257 4.340 -0.007 0.000 0.208 170 L C 2.178 178.708 176.870 -0.566 0.000 1.071 170 L CA 2.082 56.541 54.840 -0.635 0.000 0.745 170 L CB -0.858 40.636 42.059 -0.942 0.000 0.892 170 L HN 0.351 nan 8.230 nan 0.000 0.431 171 F N -0.701 119.012 119.950 -0.395 0.000 2.259 171 F HA -0.097 4.426 4.527 -0.007 0.000 0.298 171 F C 2.554 178.140 175.800 -0.357 0.000 1.088 171 F CA 1.236 58.933 58.000 -0.505 0.000 1.358 171 F CB -0.629 38.051 39.000 -0.533 0.000 1.040 171 F HN 0.036 nan 8.300 nan 0.000 0.505 172 S N -0.124 115.543 115.700 -0.055 0.000 2.370 172 S HA -0.202 4.264 4.470 -0.007 0.000 0.226 172 S C 2.366 176.940 174.600 -0.042 0.000 1.033 172 S CA 1.450 59.642 58.200 -0.013 0.000 1.011 172 S CB -0.625 62.565 63.200 -0.018 0.000 0.852 172 S HN 0.358 nan 8.310 nan 0.000 0.457 173 V N 1.181 121.021 119.914 -0.122 0.000 2.407 173 V HA -0.028 4.088 4.120 -0.007 0.000 0.245 173 V C 1.915 177.945 176.094 -0.107 0.000 1.041 173 V CA 1.247 63.481 62.300 -0.110 0.000 1.040 173 V CB -0.576 31.172 31.823 -0.126 0.000 0.671 173 V HN 0.311 nan 8.190 nan 0.000 0.455 174 L N 0.078 121.170 121.223 -0.219 0.000 2.081 174 L HA -0.123 4.213 4.340 -0.007 0.000 0.212 174 L C 2.323 179.244 176.870 0.085 0.000 1.080 174 L CA 1.951 56.679 54.840 -0.187 0.000 0.754 174 L CB -1.274 40.503 42.059 -0.470 0.000 0.893 174 L HN 0.507 nan 8.230 nan 0.000 0.433 175 Y N -1.037 119.271 120.300 0.014 0.000 2.470 175 Y HA 0.060 4.606 4.550 -0.007 0.000 0.284 175 Y C 0.779 176.687 175.900 0.013 0.000 1.188 175 Y CA -0.753 57.371 58.100 0.040 0.000 1.269 175 Y CB 0.120 38.631 38.460 0.084 0.000 1.094 175 Y HN 0.221 nan 8.280 nan 0.000 0.518 176 N N 0.858 119.638 118.700 0.133 0.000 2.725 176 N HA -0.218 4.518 4.740 -0.007 0.000 0.249 176 N C 0.586 176.130 175.510 0.058 0.000 1.103 176 N CA 0.938 54.027 53.050 0.065 0.000 0.707 176 N CB -1.040 37.477 38.487 0.051 0.000 1.043 176 N HN 0.464 nan 8.380 nan 0.000 0.553 177 K N -0.713 119.729 120.400 0.070 0.000 2.262 177 K HA 0.090 4.406 4.320 -0.007 0.000 0.200 177 K C 0.891 177.504 176.600 0.023 0.000 1.049 177 K CA 1.082 57.401 56.287 0.053 0.000 0.979 177 K CB 0.534 33.078 32.500 0.074 0.000 0.773 177 K HN 0.275 nan 8.250 nan 0.000 0.474 178 V N -1.273 118.646 119.914 0.008 0.000 2.925 178 V HA 0.440 4.556 4.120 -0.007 0.000 0.311 178 V C -0.596 175.486 176.094 -0.019 0.000 1.104 178 V CA -1.110 61.184 62.300 -0.010 0.000 0.954 178 V CB 1.702 33.513 31.823 -0.020 0.000 1.022 178 V HN 0.122 nan 8.190 nan 0.000 0.427 179 T N 2.544 117.085 114.554 -0.022 0.000 2.837 179 T HA 0.735 5.081 4.350 -0.007 0.000 0.285 179 T C -0.281 174.397 174.700 -0.036 0.000 0.984 179 T CA -0.477 61.608 62.100 -0.026 0.000 1.049 179 T CB 1.622 70.477 68.868 -0.021 0.000 0.947 179 T HN 0.852 nan 8.240 nan 0.000 0.472 180 L N 0.000 121.198 121.223 -0.042 0.000 2.949 180 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 180 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 180 L CB 0.000 42.022 42.059 -0.063 0.000 0.961 180 L HN 0.000 nan 8.230 nan 0.000 0.502