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 2pqi_1_C DATA FIRST_RESID 22 DATA SEQUENCE KFTEIFPVED XXXXYSAFIA SVRKDVIKHC TDHKGIFQPV LPPEXKVPEL DATA SEQUENCE WLYTELKTRT SSITLAIRMD NLYLVGFRTP GGVWWEFGKD GDTHLLGDNP DATA SEQUENCE RWLGFGGRYQ DLIGNKGLET VTMGRAEMTR AVNDLAKKKK MXXLXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXPQ ADTKSKLVKL VVMVCEGLRF NTVSRTVDAG DATA SEQUENCE FNSXHGVTLT VTQGKQVQKW DRISKAAFEW ADHPXXVIPD MQKLGIKDKN DATA SEQUENCE EAARIVALVK N 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 22 K HA 0.000 nan 4.320 nan 0.000 0.191 22 K C 0.000 176.753 176.600 0.256 0.000 0.988 22 K CA 0.000 56.491 56.287 0.341 0.000 0.838 22 K CB 0.000 nan 32.500 nan 0.000 1.064 23 F N 1.354 121.487 119.950 0.305 0.000 2.839 23 F HA 0.603 5.129 4.527 -0.000 0.000 0.344 23 F C 0.058 176.017 175.800 0.265 0.000 1.242 23 F CA -0.266 57.872 58.000 0.229 0.000 1.091 23 F CB 0.879 39.988 39.000 0.181 0.000 1.374 23 F HN 0.777 nan 8.300 nan 0.000 0.553 24 T N 2.675 117.364 114.554 0.226 0.000 2.728 24 T HA 0.508 4.857 4.350 -0.000 0.000 0.296 24 T C -0.580 174.237 174.700 0.196 0.000 0.940 24 T CA -0.277 61.961 62.100 0.230 0.000 1.013 24 T CB 1.450 70.420 68.868 0.171 0.000 0.912 24 T HN 0.704 nan 8.240 nan 0.000 0.484 25 E N 2.504 122.843 120.200 0.231 0.000 2.244 25 E HA 0.601 4.951 4.350 -0.000 0.000 0.266 25 E C -0.857 175.915 176.600 0.286 0.000 0.914 25 E CA -0.830 55.712 56.400 0.237 0.000 0.794 25 E CB 2.014 31.854 29.700 0.234 0.000 1.210 25 E HN 0.574 nan 8.360 nan 0.000 0.414 26 I N 2.572 123.305 120.570 0.272 0.000 2.608 26 I HA 0.379 4.549 4.170 -0.000 0.000 0.295 26 I C -0.692 175.603 176.117 0.297 0.000 1.049 26 I CA -0.828 60.618 61.300 0.244 0.000 1.063 26 I CB 2.002 40.099 38.000 0.161 0.000 1.248 26 I HN 0.370 nan 8.210 nan 0.000 0.424 27 F N 7.215 127.144 119.950 -0.035 0.000 2.532 27 F HA 0.468 4.995 4.527 -0.000 0.000 0.365 27 F C -2.201 173.537 175.800 -0.102 0.000 1.112 27 F CA -2.307 55.591 58.000 -0.169 0.000 1.082 27 F CB 1.480 40.054 39.000 -0.709 0.000 1.319 27 F HN 0.227 nan 8.300 nan 0.000 0.457 28 P HA -0.115 nan 4.420 nan 0.000 0.245 28 P C 1.265 178.249 177.300 -0.526 0.000 1.347 28 P CA 0.314 63.305 63.100 -0.181 0.000 1.314 28 P CB -0.100 31.593 31.700 -0.011 0.000 1.679 29 V N 2.159 121.678 119.914 -0.659 0.000 2.223 29 V HA -0.356 3.764 4.120 -0.000 0.000 0.253 29 V C 1.879 177.721 176.094 -0.421 0.000 1.061 29 V CA 1.822 63.684 62.300 -0.731 0.000 1.035 29 V CB -1.361 30.226 31.823 -0.393 0.000 0.653 29 V HN 0.349 nan 8.190 nan 0.000 0.454 30 E N 1.033 121.089 120.200 -0.241 0.000 2.072 30 E HA 0.017 4.367 4.350 -0.000 0.000 0.190 30 E C 1.434 177.990 176.600 -0.073 0.000 0.982 30 E CA 0.690 57.006 56.400 -0.141 0.000 0.803 30 E CB -0.605 29.031 29.700 -0.107 0.000 0.755 30 E HN 0.871 nan 8.360 nan 0.000 0.453 37 S N 1.976 117.459 115.700 -0.361 0.000 2.365 37 S HA -0.235 4.234 4.470 -0.000 0.000 0.225 37 S C 2.033 176.461 174.600 -0.288 0.000 1.039 37 S CA 1.858 59.846 58.200 -0.353 0.000 1.033 37 S CB -1.188 61.933 63.200 -0.132 0.000 0.887 37 S HN 0.738 nan 8.310 nan 0.000 0.447 38 A N 0.996 123.709 122.820 -0.178 0.000 1.969 38 A HA 0.108 4.428 4.320 -0.000 0.000 0.218 38 A C 1.918 179.408 177.584 -0.157 0.000 1.169 38 A CA 1.332 53.296 52.037 -0.121 0.000 0.635 38 A CB -0.927 18.053 19.000 -0.033 0.000 0.810 38 A HN 0.550 nan 8.150 nan 0.000 0.445 39 F N 1.020 120.711 119.950 -0.432 0.000 2.102 39 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 39 F C 1.912 177.474 175.800 -0.397 0.000 1.105 39 F CA 1.297 58.994 58.000 -0.506 0.000 1.239 39 F CB -0.230 38.147 39.000 -1.038 0.000 0.991 39 F HN 0.133 nan 8.300 nan 0.000 0.474 40 I N 1.165 121.309 120.570 -0.709 0.000 2.127 40 I HA -0.281 3.889 4.170 -0.000 0.000 0.241 40 I C 2.827 178.666 176.117 -0.463 0.000 1.075 40 I CA 1.535 62.416 61.300 -0.698 0.000 1.334 40 I CB -2.177 35.432 38.000 -0.651 0.000 1.040 40 I HN 0.266 nan 8.210 nan 0.000 0.405 41 A N 0.298 122.914 122.820 -0.338 0.000 1.873 41 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 41 A C 2.655 180.119 177.584 -0.200 0.000 1.193 41 A CA 2.791 54.697 52.037 -0.219 0.000 0.629 41 A CB -1.182 17.722 19.000 -0.160 0.000 0.826 41 A HN 0.454 nan 8.150 nan 0.000 0.447 42 S N -0.868 114.709 115.700 -0.205 0.000 2.359 42 S HA -0.168 4.302 4.470 -0.000 0.000 0.222 42 S C 1.933 176.425 174.600 -0.180 0.000 1.038 42 S CA 1.949 60.060 58.200 -0.149 0.000 1.051 42 S CB -0.675 62.466 63.200 -0.099 0.000 0.944 42 S HN 0.350 nan 8.310 nan 0.000 0.433 43 V N 2.184 121.903 119.914 -0.325 0.000 2.332 43 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 43 V C 2.719 178.696 176.094 -0.194 0.000 1.055 43 V CA 2.214 64.334 62.300 -0.299 0.000 1.038 43 V CB -0.801 30.691 31.823 -0.551 0.000 0.651 43 V HN 0.433 nan 8.190 nan 0.000 0.450 44 R N 0.427 120.798 120.500 -0.215 0.000 2.080 44 R HA -0.186 4.154 4.340 -0.000 0.000 0.236 44 R C 2.635 178.882 176.300 -0.089 0.000 1.137 44 R CA 2.103 58.120 56.100 -0.138 0.000 0.943 44 R CB -0.665 29.550 30.300 -0.141 0.000 0.846 44 R HN 0.572 nan 8.270 nan 0.000 0.431 45 K N 1.500 121.844 120.400 -0.093 0.000 2.189 45 K HA -0.229 4.091 4.320 -0.000 0.000 0.207 45 K C 1.471 178.043 176.600 -0.046 0.000 1.046 45 K CA 2.300 58.548 56.287 -0.064 0.000 0.928 45 K CB -0.778 nan 32.500 nan 0.000 0.720 45 K HN 0.393 nan 8.250 nan 0.000 0.458 46 D N -0.592 119.788 120.400 -0.034 0.000 2.301 46 D HA 0.014 4.654 4.640 -0.000 0.000 0.206 46 D C 1.955 178.284 176.300 0.047 0.000 0.979 46 D CA 0.930 54.934 54.000 0.005 0.000 0.874 46 D CB 0.238 41.057 40.800 0.032 0.000 0.968 46 D HN 0.237 nan 8.370 nan 0.000 0.510 47 V N 1.978 121.909 119.914 0.029 0.000 2.307 47 V HA -0.176 3.943 4.120 -0.000 0.000 0.245 47 V C 2.539 178.669 176.094 0.060 0.000 1.045 47 V CA 1.005 63.344 62.300 0.065 0.000 1.024 47 V CB -0.333 31.495 31.823 0.009 0.000 0.651 47 V HN 0.153 nan 8.190 nan 0.000 0.449 48 I N -0.188 120.385 120.570 0.005 0.000 2.657 48 I HA -0.251 3.919 4.170 -0.000 0.000 0.261 48 I C 2.064 178.151 176.117 -0.050 0.000 1.212 48 I CA 1.344 62.638 61.300 -0.009 0.000 1.453 48 I CB -0.459 37.526 38.000 -0.025 0.000 1.092 48 I HN 0.303 nan 8.210 nan 0.000 0.452 49 K N 0.054 120.389 120.400 -0.108 0.000 2.589 49 K HA -0.061 4.259 4.320 -0.000 0.000 0.192 49 K C 0.611 176.836 176.600 -0.625 0.000 1.029 49 K CA 0.628 56.731 56.287 -0.307 0.000 1.031 49 K CB -0.019 32.276 32.500 -0.341 0.000 0.821 49 K HN 0.493 nan 8.250 nan 0.000 0.502 50 H N -2.263 116.812 119.070 0.009 0.000 3.480 50 H HA 0.117 4.673 4.556 -0.000 0.000 0.257 50 H C 0.082 175.418 175.328 0.013 0.000 1.196 50 H CA -0.555 55.500 56.048 0.011 0.000 1.100 50 H CB 0.055 29.823 29.762 0.010 0.000 1.683 50 H HN 0.055 nan 8.280 nan 0.000 0.702 51 C N 1.620 120.962 119.300 0.071 0.000 2.422 51 C HA 0.729 5.189 4.460 -0.000 0.000 0.364 51 C C 1.291 176.306 174.990 0.043 0.000 1.251 51 C CA 0.133 59.188 59.018 0.061 0.000 2.441 51 C CB 0.682 28.453 27.740 0.050 0.000 2.393 51 C HN 0.731 nan 8.230 nan 0.000 0.606 52 T N -0.406 114.178 114.554 0.051 0.000 3.078 52 T HA 0.565 4.915 4.350 -0.000 0.000 0.328 52 T C -0.318 174.407 174.700 0.042 0.000 0.987 52 T CA 0.143 62.267 62.100 0.041 0.000 1.049 52 T CB 0.007 68.903 68.868 0.047 0.000 1.011 52 T HN 0.962 nan 8.240 nan 0.000 0.463 53 D N 0.180 120.593 120.400 0.022 0.000 2.515 53 D HA 0.511 5.151 4.640 -0.000 0.000 0.232 53 D C 0.253 176.551 176.300 -0.003 0.000 1.157 53 D CA 1.008 55.014 54.000 0.009 0.000 0.871 53 D CB -0.225 nan 40.800 nan 0.000 1.200 53 D HN 1.346 nan 8.370 nan 0.000 0.466 54 H N -1.410 117.636 119.070 -0.040 0.000 2.547 54 H HA 0.800 5.356 4.556 -0.000 0.000 0.342 54 H C 0.740 175.982 175.328 -0.144 0.000 1.048 54 H CA -0.180 55.800 56.048 -0.112 0.000 1.204 54 H CB 0.459 30.074 29.762 -0.244 0.000 1.493 54 H HN 1.014 nan 8.280 nan 0.000 0.511 55 K N 1.106 121.436 120.400 -0.118 0.000 2.405 55 K HA 0.442 4.762 4.320 -0.000 0.000 0.276 55 K C 1.628 178.153 176.600 -0.124 0.000 1.099 55 K CA 0.688 56.916 56.287 -0.097 0.000 1.120 55 K CB -1.146 nan 32.500 nan 0.000 0.877 55 K HN 2.484 nan 8.250 nan 0.000 0.472 56 G N -0.418 108.325 108.800 -0.096 0.000 2.339 56 G HA2 0.109 4.068 3.960 -0.000 0.000 0.209 56 G HA3 0.109 4.068 3.960 -0.000 0.000 0.209 56 G C 0.744 175.599 174.900 -0.076 0.000 1.015 56 G CA 0.226 45.276 45.100 -0.083 0.000 0.635 56 G HN 2.048 nan 8.290 nan 0.000 0.499 57 I N 0.823 121.322 120.570 -0.118 0.000 2.421 57 I HA 0.691 4.861 4.170 -0.000 0.000 0.291 57 I C 1.832 177.930 176.117 -0.032 0.000 1.089 57 I CA 0.518 61.773 61.300 -0.074 0.000 1.354 57 I CB -1.108 36.822 38.000 -0.117 0.000 1.413 57 I HN 1.405 nan 8.210 nan 0.000 0.513 58 F N 3.485 123.429 119.950 -0.011 0.000 2.771 58 F HA 0.341 4.868 4.527 -0.000 0.000 0.299 58 F C 1.002 176.803 175.800 0.002 0.000 1.177 58 F CA 0.851 58.843 58.000 -0.012 0.000 1.450 58 F CB -0.943 38.045 39.000 -0.020 0.000 1.114 58 F HN 0.818 nan 8.300 nan 0.000 0.587 59 Q N -0.565 119.246 119.800 0.019 0.000 2.387 59 Q HA 0.506 4.846 4.340 -0.000 0.000 0.273 59 Q C -2.937 173.087 176.000 0.040 0.000 1.089 59 Q CA -2.303 53.519 55.803 0.031 0.000 0.824 59 Q CB 1.593 30.361 28.738 0.050 0.000 1.367 59 Q HN 0.106 nan 8.270 nan 0.000 0.443 60 P HA -0.002 nan 4.420 nan 0.000 0.266 60 P C -1.062 176.287 177.300 0.081 0.000 1.195 60 P CA -0.073 63.054 63.100 0.045 0.000 0.768 60 P CB 0.499 32.218 31.700 0.032 0.000 0.838 61 V N 4.949 124.919 119.914 0.093 0.000 2.347 61 V HA 0.183 4.303 4.120 -0.000 0.000 0.280 61 V C 0.615 176.774 176.094 0.109 0.000 1.021 61 V CA -0.573 61.810 62.300 0.137 0.000 0.847 61 V CB 0.654 32.601 31.823 0.208 0.000 0.990 61 V HN 0.419 nan 8.190 nan 0.000 0.444 62 L N 6.739 128.029 121.223 0.112 0.000 2.499 62 L HA 0.171 4.511 4.340 -0.000 0.000 0.281 62 L C -1.954 174.951 176.870 0.058 0.000 1.234 62 L CA -1.236 53.661 54.840 0.094 0.000 0.839 62 L CB 0.071 42.212 42.059 0.136 0.000 1.104 62 L HN 0.405 nan 8.230 nan 0.000 0.500 63 P HA -0.005 nan 4.420 nan 0.000 0.266 63 P C -2.347 174.944 177.300 -0.014 0.000 1.193 63 P CA -0.634 62.477 63.100 0.017 0.000 0.770 63 P CB -0.190 31.509 31.700 -0.002 0.000 0.836 64 P HA 0.062 nan 4.420 nan 0.000 0.269 64 P C 0.221 177.481 177.300 -0.067 0.000 1.209 64 P CA 0.325 63.392 63.100 -0.055 0.000 0.776 64 P CB 0.231 31.904 31.700 -0.045 0.000 0.876 68 V N 3.847 123.778 119.914 0.029 0.000 2.205 68 V HA 0.538 4.658 4.120 -0.000 0.000 0.263 68 V C -2.728 173.418 176.094 0.086 0.000 1.138 68 V CA -1.804 60.546 62.300 0.084 0.000 1.059 68 V CB -0.344 31.531 31.823 0.086 0.000 1.232 68 V HN 0.475 nan 8.190 nan 0.000 0.469 69 P HA -0.144 nan 4.420 nan 0.000 0.274 69 P C 0.787 178.078 177.300 -0.014 0.000 1.177 69 P CA 1.640 64.644 63.100 -0.160 0.000 0.786 69 P CB 0.244 31.733 31.700 -0.353 0.000 0.720 70 E N 1.744 121.883 120.200 -0.102 0.000 2.244 70 E HA 0.228 4.578 4.350 -0.000 0.000 0.196 70 E C 0.745 177.335 176.600 -0.017 0.000 0.939 70 E CA 0.829 57.217 56.400 -0.021 0.000 0.884 70 E CB 0.144 29.818 29.700 -0.044 0.000 0.850 70 E HN 0.504 nan 8.360 nan 0.000 0.481 71 L N -0.689 120.426 121.223 -0.179 0.000 2.385 71 L HA 0.771 5.111 4.340 -0.000 0.000 0.273 71 L C -1.213 175.494 176.870 -0.271 0.000 0.990 71 L CA -1.064 53.691 54.840 -0.141 0.000 0.821 71 L CB 1.972 43.879 42.059 -0.253 0.000 1.279 71 L HN 0.305 nan 8.230 nan 0.000 0.412 72 W N 2.899 124.137 121.300 -0.102 0.000 2.719 72 W HA 0.699 5.359 4.660 -0.000 0.000 0.352 72 W C -0.939 175.454 176.519 -0.210 0.000 1.085 72 W CA -0.582 56.632 57.345 -0.217 0.000 1.187 72 W CB 1.695 30.919 29.460 -0.393 0.000 1.417 72 W HN 0.150 nan 8.180 nan 0.000 0.557 73 L N 3.012 124.210 121.223 -0.042 0.000 2.417 73 L HA 0.392 4.732 4.340 -0.000 0.000 0.259 73 L C -1.495 175.383 176.870 0.014 0.000 1.023 73 L CA -0.903 53.954 54.840 0.027 0.000 0.901 73 L CB -0.118 41.961 42.059 0.032 0.000 1.227 73 L HN 0.293 nan 8.230 nan 0.000 0.454 74 Y N 2.139 122.590 120.300 0.252 0.000 2.556 74 Y HA 0.372 4.922 4.550 -0.000 0.000 0.352 74 Y C 0.995 177.047 175.900 0.254 0.000 1.006 74 Y CA -0.110 58.153 58.100 0.271 0.000 1.277 74 Y CB 1.011 39.620 38.460 0.248 0.000 1.136 74 Y HN 0.436 nan 8.280 nan 0.000 0.523 75 T N 3.961 118.743 114.554 0.380 0.000 2.767 75 T HA 0.222 4.572 4.350 -0.000 0.000 0.284 75 T C -0.684 174.211 174.700 0.325 0.000 0.973 75 T CA -0.722 61.605 62.100 0.378 0.000 0.996 75 T CB 0.554 69.699 68.868 0.460 0.000 0.927 75 T HN 0.718 nan 8.240 nan 0.000 0.456 76 E N 5.197 125.559 120.200 0.271 0.000 2.109 76 E HA 0.364 4.714 4.350 -0.000 0.000 0.278 76 E C -0.808 175.863 176.600 0.117 0.000 0.954 76 E CA -0.623 55.884 56.400 0.178 0.000 0.779 76 E CB 0.624 30.410 29.700 0.143 0.000 1.093 76 E HN 0.634 nan 8.360 nan 0.000 0.401 77 L N 4.243 125.507 121.223 0.067 0.000 2.287 77 L HA 0.385 4.725 4.340 -0.000 0.000 0.280 77 L C 0.180 177.018 176.870 -0.054 0.000 1.055 77 L CA -0.505 54.326 54.840 -0.015 0.000 0.863 77 L CB 0.683 42.738 42.059 -0.006 0.000 1.245 77 L HN 0.457 nan 8.230 nan 0.000 0.432 78 K N 1.730 122.084 120.400 -0.077 0.000 2.316 78 K HA 0.596 4.916 4.320 -0.000 0.000 0.267 78 K C 0.294 176.828 176.600 -0.111 0.000 1.025 78 K CA -0.580 55.664 56.287 -0.072 0.000 0.896 78 K CB 0.804 33.282 32.500 -0.036 0.000 1.124 78 K HN 0.640 nan 8.250 nan 0.000 0.451 79 T N -1.731 112.762 114.554 -0.103 0.000 2.833 79 T HA 0.482 4.832 4.350 -0.000 0.000 0.292 79 T C 1.843 176.495 174.700 -0.079 0.000 1.031 79 T CA 0.481 62.516 62.100 -0.109 0.000 0.937 79 T CB 0.818 69.625 68.868 -0.102 0.000 1.256 79 T HN 0.761 nan 8.240 nan 0.000 0.551 80 R N -0.260 120.196 120.500 -0.073 0.000 2.148 80 R HA 0.110 4.450 4.340 -0.000 0.000 0.223 80 R C 2.357 178.630 176.300 -0.045 0.000 1.088 80 R CA 1.868 57.935 56.100 -0.054 0.000 0.985 80 R CB -1.849 nan 30.300 nan 0.000 0.880 80 R HN 0.788 nan 8.270 nan 0.000 0.451 81 T N -1.342 113.182 114.554 -0.049 0.000 3.246 81 T HA 0.189 4.539 4.350 -0.000 0.000 0.231 81 T C 0.904 175.581 174.700 -0.038 0.000 0.986 81 T CA 1.132 63.207 62.100 -0.041 0.000 1.340 81 T CB -0.014 68.829 68.868 -0.042 0.000 1.063 81 T HN 0.452 nan 8.240 nan 0.000 0.427 82 S N -0.188 115.486 115.700 -0.044 0.000 2.823 82 S HA 0.737 5.207 4.470 -0.000 0.000 0.316 82 S C -1.283 173.289 174.600 -0.046 0.000 1.116 82 S CA -0.381 57.796 58.200 -0.039 0.000 0.911 82 S CB 1.415 64.595 63.200 -0.033 0.000 1.276 82 S HN 0.657 nan 8.310 nan 0.000 0.565 83 S N 0.040 115.717 115.700 -0.039 0.000 2.587 83 S HA 0.702 5.172 4.470 -0.000 0.000 0.269 83 S C -1.238 173.346 174.600 -0.026 0.000 1.154 83 S CA -0.810 57.367 58.200 -0.038 0.000 0.824 83 S CB 0.622 63.805 63.200 -0.028 0.000 1.118 83 S HN 1.143 nan 8.310 nan 0.000 0.462 84 I N -1.569 118.992 120.570 -0.015 0.000 3.074 84 I HA 0.806 4.976 4.170 -0.000 0.000 0.310 84 I C -1.260 174.888 176.117 0.051 0.000 1.153 84 I CA -0.872 60.435 61.300 0.011 0.000 0.993 84 I CB 2.313 40.308 38.000 -0.009 0.000 1.237 84 I HN 0.566 nan 8.210 nan 0.000 0.443 85 T N 4.931 119.519 114.554 0.056 0.000 2.842 85 T HA 0.509 4.859 4.350 -0.000 0.000 0.308 85 T C -0.216 174.674 174.700 0.318 0.000 1.041 85 T CA -0.391 61.802 62.100 0.155 0.000 0.964 85 T CB 0.667 69.598 68.868 0.104 0.000 0.972 85 T HN 0.352 nan 8.240 nan 0.000 0.460 86 L N 2.800 124.240 121.223 0.362 0.000 2.360 86 L HA 0.538 4.878 4.340 -0.000 0.000 0.276 86 L C 0.746 177.893 176.870 0.461 0.000 1.121 86 L CA -0.726 54.362 54.840 0.414 0.000 0.845 86 L CB 0.425 42.672 42.059 0.313 0.000 1.143 86 L HN 0.611 nan 8.230 nan 0.000 0.452 87 A N 6.525 129.648 122.820 0.506 0.000 2.260 87 A HA 0.660 4.980 4.320 -0.000 0.000 0.312 87 A C -0.312 177.461 177.584 0.315 0.000 1.321 87 A CA -0.333 51.886 52.037 0.304 0.000 0.928 87 A CB -0.079 19.052 19.000 0.219 0.000 1.158 87 A HN 0.691 nan 8.150 nan 0.000 0.542 88 I N 3.037 123.732 120.570 0.207 0.000 2.382 88 I HA 0.269 4.439 4.170 -0.000 0.000 0.285 88 I C 0.437 176.544 176.117 -0.015 0.000 1.007 88 I CA -0.561 60.833 61.300 0.156 0.000 1.142 88 I CB 1.492 39.552 38.000 0.101 0.000 1.289 88 I HN 0.678 nan 8.210 nan 0.000 0.453 89 R N 4.995 125.375 120.500 -0.200 0.000 2.523 89 R HA 0.033 4.373 4.340 -0.000 0.000 0.281 89 R C 1.122 177.263 176.300 -0.265 0.000 0.969 89 R CA 0.500 56.277 56.100 -0.539 0.000 1.093 89 R CB 0.532 30.593 30.300 -0.397 0.000 0.917 89 R HN 0.696 nan 8.270 nan 0.000 0.408 90 M N 1.983 121.395 119.600 -0.313 0.000 2.236 90 M HA -0.120 4.360 4.480 -0.000 0.000 0.266 90 M C 0.970 177.228 176.300 -0.071 0.000 1.070 90 M CA 1.545 56.756 55.300 -0.149 0.000 1.137 90 M CB -0.149 32.367 32.600 -0.141 0.000 1.378 90 M HN 0.621 nan 8.290 nan 0.000 0.426 91 D N 0.209 120.547 120.400 -0.104 0.000 2.264 91 D HA -0.144 4.495 4.640 -0.000 0.000 0.208 91 D C 0.577 176.929 176.300 0.086 0.000 0.966 91 D CA 1.036 55.017 54.000 -0.032 0.000 0.864 91 D CB -0.537 40.210 40.800 -0.089 0.000 0.933 91 D HN 0.456 nan 8.370 nan 0.000 0.499 92 N N -0.197 118.574 118.700 0.117 0.000 2.307 92 N HA 0.120 4.860 4.740 -0.000 0.000 0.248 92 N C 0.160 175.755 175.510 0.142 0.000 1.322 92 N CA -0.453 52.811 53.050 0.356 0.000 0.861 92 N CB -0.480 38.202 38.487 0.323 0.000 1.303 92 N HN 0.064 nan 8.380 nan 0.000 0.498 93 L N -0.229 121.006 121.223 0.021 0.000 3.905 93 L HA -0.305 4.034 4.340 -0.000 0.000 0.437 93 L C -0.717 176.166 176.870 0.020 0.000 1.152 93 L CA 0.690 55.496 54.840 -0.058 0.000 0.935 93 L CB -1.572 40.364 42.059 -0.205 0.000 1.841 93 L HN 0.450 nan 8.230 nan 0.000 0.998 94 Y N 0.476 120.745 120.300 -0.051 0.000 2.313 94 Y HA 0.473 5.022 4.550 -0.001 0.000 0.332 94 Y C 0.243 176.197 175.900 0.091 0.000 1.071 94 Y CA -1.072 57.031 58.100 0.005 0.000 1.169 94 Y CB 1.244 39.715 38.460 0.018 0.000 1.192 94 Y HN 0.075 nan 8.280 nan 0.000 0.487 95 L N 7.187 128.347 121.223 -0.104 0.000 2.477 95 L HA 0.126 4.466 4.340 -0.000 0.000 0.272 95 L C -0.144 176.889 176.870 0.272 0.000 1.157 95 L CA 0.491 55.403 54.840 0.119 0.000 0.889 95 L CB 0.743 42.914 42.059 0.186 0.000 1.158 95 L HN 0.789 nan 8.230 nan 0.000 0.473 96 V N 4.494 124.677 119.914 0.448 0.000 2.949 96 V HA 0.518 4.638 4.120 -0.000 0.000 0.245 96 V C 1.033 177.360 176.094 0.390 0.000 1.086 96 V CA 0.872 63.511 62.300 0.564 0.000 1.097 96 V CB -0.137 32.057 31.823 0.619 0.000 0.762 96 V HN 1.004 nan 8.190 nan 0.000 0.470 97 G N -0.182 108.796 108.800 0.297 0.000 2.349 97 G HA2 0.487 4.447 3.960 -0.000 0.000 0.294 97 G HA3 0.487 4.447 3.960 -0.000 0.000 0.294 97 G C -1.757 173.417 174.900 0.457 0.000 1.380 97 G CA -0.251 44.959 45.100 0.183 0.000 0.811 97 G HN 0.215 nan 8.290 nan 0.000 0.519 98 F N -1.327 118.830 119.950 0.344 0.000 2.629 98 F HA 0.924 5.450 4.527 -0.000 0.000 0.316 98 F C -0.549 175.180 175.800 -0.119 0.000 1.081 98 F CA -1.535 56.605 58.000 0.233 0.000 0.954 98 F CB 2.001 41.055 39.000 0.091 0.000 1.337 98 F HN 0.636 nan 8.300 nan 0.000 0.474 99 R N 1.221 121.447 120.500 -0.458 0.000 2.562 99 R HA 0.591 4.931 4.340 -0.000 0.000 0.298 99 R C -0.837 175.316 176.300 -0.245 0.000 0.961 99 R CA -0.390 55.118 56.100 -0.987 0.000 0.881 99 R CB 1.743 30.925 30.300 -1.863 0.000 1.159 99 R HN 1.047 nan 8.270 nan 0.000 0.450 100 T N 1.238 115.697 114.554 -0.160 0.000 2.918 100 T HA 0.321 4.671 4.350 -0.000 0.000 0.283 100 T C -1.867 172.783 174.700 -0.083 0.000 1.001 100 T CA -1.837 60.278 62.100 0.025 0.000 1.041 100 T CB 1.546 70.499 68.868 0.142 0.000 1.028 100 T HN 0.394 nan 8.240 nan 0.000 0.511 101 P HA -0.010 nan 4.420 nan 0.000 0.218 101 P C 1.603 178.864 177.300 -0.065 0.000 1.146 101 P CA 1.126 64.195 63.100 -0.052 0.000 0.813 101 P CB -0.315 31.369 31.700 -0.027 0.000 0.778 102 G N -1.688 107.078 108.800 -0.056 0.000 2.679 102 G HA2 0.151 4.111 3.960 -0.000 0.000 0.212 102 G HA3 0.151 4.111 3.960 -0.000 0.000 0.212 102 G C 1.138 175.975 174.900 -0.105 0.000 1.137 102 G CA 0.565 45.628 45.100 -0.063 0.000 0.787 102 G HN 0.434 nan 8.290 nan 0.000 0.534 103 G N -1.617 107.084 108.800 -0.165 0.000 2.159 103 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.227 103 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.227 103 G C 0.123 174.861 174.900 -0.270 0.000 0.986 103 G CA 0.022 44.999 45.100 -0.204 0.000 0.651 103 G HN 0.650 nan 8.290 nan 0.000 0.523 104 V N 0.099 119.827 119.914 -0.311 0.000 2.509 104 V HA 0.607 4.727 4.120 -0.000 0.000 0.284 104 V C 0.086 175.845 176.094 -0.558 0.000 1.047 104 V CA -0.338 61.718 62.300 -0.406 0.000 0.952 104 V CB 1.163 32.729 31.823 -0.428 0.000 0.988 104 V HN 0.276 nan 8.190 nan 0.000 0.469 105 W N 3.895 124.895 121.300 -0.500 0.000 2.294 105 W HA 0.496 5.156 4.660 -0.001 0.000 0.314 105 W C -0.672 175.468 176.519 -0.631 0.000 1.044 105 W CA -0.449 56.620 57.345 -0.460 0.000 1.284 105 W CB 1.126 30.380 29.460 -0.344 0.000 1.231 105 W HN 0.563 nan 8.180 nan 0.000 0.419 106 W N 3.696 124.738 121.300 -0.430 0.000 2.351 106 W HA 0.371 5.031 4.660 0.000 0.000 0.311 106 W C 0.144 176.417 176.519 -0.410 0.000 1.168 106 W CA -0.634 56.384 57.345 -0.545 0.000 1.200 106 W CB 1.065 29.919 29.460 -1.009 0.000 1.221 106 W HN 0.202 nan 8.180 nan 0.000 0.519 107 E N 3.369 123.563 120.200 -0.011 0.000 2.256 107 E HA 0.360 4.710 4.350 -0.000 0.000 0.268 107 E C -1.168 175.550 176.600 0.198 0.000 0.877 107 E CA -0.874 55.540 56.400 0.024 0.000 0.757 107 E CB 1.056 30.753 29.700 -0.004 0.000 1.183 107 E HN 0.308 nan 8.360 nan 0.000 0.418 108 F N 3.274 123.378 119.950 0.258 0.000 2.623 108 F HA 0.305 4.832 4.527 0.000 0.000 0.383 108 F C 1.444 177.464 175.800 0.366 0.000 1.077 108 F CA 2.047 60.179 58.000 0.220 0.000 1.268 108 F CB 0.721 39.859 39.000 0.231 0.000 1.053 108 F HN 0.794 nan 8.300 nan 0.000 0.571 109 G N 2.818 111.860 108.800 0.403 0.000 2.270 109 G HA2 0.277 4.237 3.960 -0.000 0.000 0.268 109 G HA3 0.277 4.237 3.960 -0.000 0.000 0.268 109 G C -1.729 173.050 174.900 -0.202 0.000 1.312 109 G CA -0.640 44.469 45.100 0.015 0.000 1.050 109 G HN 0.803 nan 8.290 nan 0.000 0.474 110 K N -0.699 119.141 120.400 -0.933 0.000 2.607 110 K HA 0.527 4.847 4.320 -0.000 0.000 0.287 110 K C -1.701 174.134 176.600 -1.275 0.000 0.996 110 K CA -0.994 54.843 56.287 -0.750 0.000 0.876 110 K CB 1.440 33.766 32.500 -0.291 0.000 1.496 110 K HN 0.377 nan 8.250 nan 0.000 0.415 111 D N 0.546 120.590 120.400 -0.592 0.000 2.648 111 D HA 0.120 4.760 4.640 -0.000 0.000 0.229 111 D C 1.227 177.362 176.300 -0.275 0.000 1.119 111 D CA 2.759 56.614 54.000 -0.243 0.000 0.850 111 D CB 0.568 41.380 40.800 0.021 0.000 1.169 111 D HN 0.876 nan 8.370 nan 0.000 0.489 112 G N 2.270 110.987 108.800 -0.137 0.000 2.238 112 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.217 112 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.217 112 G C 0.180 174.996 174.900 -0.139 0.000 0.996 112 G CA -0.120 44.918 45.100 -0.103 0.000 0.632 112 G HN 0.522 nan 8.290 nan 0.000 0.503 113 D N 0.625 120.816 120.400 -0.349 0.000 2.423 113 D HA 0.599 5.239 4.640 -0.000 0.000 0.255 113 D C 0.204 176.590 176.300 0.143 0.000 1.174 113 D CA 0.311 54.143 54.000 -0.281 0.000 1.008 113 D CB 0.855 41.187 40.800 -0.779 0.000 1.101 113 D HN 0.014 nan 8.370 nan 0.000 0.516 114 T N 0.450 115.125 114.554 0.202 0.000 2.743 114 T HA 0.218 4.568 4.350 -0.000 0.000 0.292 114 T C -0.299 174.599 174.700 0.331 0.000 0.972 114 T CA -0.420 61.840 62.100 0.267 0.000 0.967 114 T CB -0.034 68.928 68.868 0.156 0.000 0.926 114 T HN 0.177 nan 8.240 nan 0.000 0.459 115 H N 2.182 121.406 119.070 0.257 0.000 2.928 115 H HA 0.092 4.648 4.556 0.000 0.000 0.338 115 H C 1.135 176.473 175.328 0.016 0.000 1.047 115 H CA 0.052 56.082 56.048 -0.031 0.000 1.435 115 H CB 0.582 30.156 29.762 -0.314 0.000 1.428 115 H HN 0.512 nan 8.280 nan 0.000 0.590 116 L N 2.703 124.017 121.223 0.152 0.000 2.354 116 L HA 0.137 4.477 4.340 -0.000 0.000 0.212 116 L C 0.252 177.081 176.870 -0.068 0.000 1.091 116 L CA 0.274 55.214 54.840 0.166 0.000 0.828 116 L CB 0.090 42.375 42.059 0.377 0.000 0.973 116 L HN 0.400 nan 8.230 nan 0.000 0.461 117 L N -0.686 120.413 121.223 -0.207 0.000 2.421 117 L HA 0.483 4.823 4.340 -0.000 0.000 0.263 117 L C 0.697 177.293 176.870 -0.457 0.000 1.122 117 L CA -0.478 54.054 54.840 -0.514 0.000 0.804 117 L CB 0.834 42.520 42.059 -0.621 0.000 1.150 117 L HN -0.086 nan 8.230 nan 0.000 0.457 118 G N -1.275 107.191 108.800 -0.557 0.000 2.795 118 G HA2 0.441 4.401 3.960 -0.000 0.000 0.267 118 G HA3 0.441 4.401 3.960 -0.000 0.000 0.267 118 G C -0.819 173.815 174.900 -0.442 0.000 1.362 118 G CA -0.349 44.503 45.100 -0.412 0.000 1.048 118 G HN 0.713 nan 8.290 nan 0.000 0.547 119 D N -0.891 119.337 120.400 -0.286 0.000 2.809 119 D HA -0.169 4.471 4.640 -0.000 0.000 0.234 119 D C 0.056 176.254 176.300 -0.171 0.000 1.111 119 D CA 1.027 54.923 54.000 -0.172 0.000 0.726 119 D CB -1.817 38.952 40.800 -0.053 0.000 1.089 119 D HN 0.731 nan 8.370 nan 0.000 0.436 120 N N -1.394 117.156 118.700 -0.250 0.000 2.669 120 N HA -0.174 4.566 4.740 -0.000 0.000 0.266 120 N C -2.358 172.926 175.510 -0.376 0.000 1.024 120 N CA 0.409 53.279 53.050 -0.301 0.000 0.766 120 N CB -0.268 38.091 38.487 -0.213 0.000 0.898 120 N HN 0.342 nan 8.380 nan 0.000 0.548 121 P HA 0.134 nan 4.420 nan 0.000 0.274 121 P C -0.490 176.418 177.300 -0.653 0.000 1.231 121 P CA 0.131 62.906 63.100 -0.543 0.000 0.790 121 P CB 0.906 32.284 31.700 -0.536 0.000 0.951 122 R N 1.486 121.675 120.500 -0.519 0.000 2.460 122 R HA 0.333 4.673 4.340 -0.000 0.000 0.303 122 R C -0.399 175.836 176.300 -0.108 0.000 0.968 122 R CA -0.489 55.367 56.100 -0.406 0.000 0.889 122 R CB 1.030 30.897 30.300 -0.721 0.000 1.123 122 R HN 0.516 nan 8.270 nan 0.000 0.455 123 W N 2.800 124.219 121.300 0.199 0.000 2.181 123 W HA 0.062 4.723 4.660 0.001 0.000 0.335 123 W C 1.156 177.802 176.519 0.211 0.000 1.310 123 W CA -0.468 56.974 57.345 0.162 0.000 1.226 123 W CB 0.435 29.950 29.460 0.092 0.000 1.155 123 W HN 0.488 nan 8.180 nan 0.000 0.565 124 L N 2.938 124.351 121.223 0.317 0.000 2.418 124 L HA 0.069 4.408 4.340 -0.000 0.000 0.218 124 L C 2.007 178.816 176.870 -0.103 0.000 1.125 124 L CA 1.128 55.938 54.840 -0.051 0.000 0.835 124 L CB -0.522 41.155 42.059 -0.636 0.000 0.953 124 L HN 1.016 nan 8.230 nan 0.000 0.454 125 G N 0.256 109.100 108.800 0.074 0.000 2.213 125 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.236 125 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.236 125 G C 0.154 175.172 174.900 0.196 0.000 0.991 125 G CA 0.202 45.388 45.100 0.144 0.000 0.629 125 G HN 0.320 nan 8.290 nan 0.000 0.517 126 F N -0.777 119.303 119.950 0.217 0.000 2.626 126 F HA 0.827 5.354 4.527 0.000 0.000 0.311 126 F C 0.456 176.420 175.800 0.273 0.000 1.088 126 F CA -1.322 56.789 58.000 0.185 0.000 0.949 126 F CB 0.629 39.728 39.000 0.164 0.000 1.322 126 F HN 0.413 nan 8.300 nan 0.000 0.461 127 G N -0.416 108.616 108.800 0.385 0.000 2.616 127 G HA2 0.424 4.384 3.960 -0.000 0.000 0.268 127 G HA3 0.424 4.384 3.960 -0.000 0.000 0.268 127 G C 0.418 175.286 174.900 -0.052 0.000 1.213 127 G CA -0.521 44.707 45.100 0.213 0.000 0.926 127 G HN 1.281 nan 8.290 nan 0.000 0.523 128 G N -0.741 107.730 108.800 -0.549 0.000 3.523 128 G HA2 0.266 4.226 3.960 -0.000 0.000 0.270 128 G HA3 0.266 4.226 3.960 -0.000 0.000 0.270 128 G C 0.762 175.287 174.900 -0.625 0.000 1.134 128 G CA -0.422 43.818 45.100 -1.433 0.000 0.825 128 G HN 0.468 nan 8.290 nan 0.000 0.534 129 R N -1.242 119.122 120.500 -0.226 0.000 2.541 129 R HA 0.344 4.683 4.340 -0.000 0.000 0.263 129 R C 0.542 176.743 176.300 -0.166 0.000 1.112 129 R CA -0.743 55.274 56.100 -0.139 0.000 1.170 129 R CB 0.497 30.801 30.300 0.008 0.000 1.167 129 R HN 0.126 nan 8.270 nan 0.000 0.582 130 Y N 0.818 121.121 120.300 0.004 0.000 2.373 130 Y HA -0.170 4.380 4.550 -0.000 0.000 0.293 130 Y C 2.354 178.248 175.900 -0.011 0.000 1.129 130 Y CA 1.308 59.403 58.100 -0.009 0.000 1.226 130 Y CB -0.262 38.201 38.460 0.005 0.000 1.000 130 Y HN 0.593 nan 8.280 nan 0.000 0.549 131 Q N -0.725 119.160 119.800 0.142 0.000 2.436 131 Q HA -0.093 4.247 4.340 -0.000 0.000 0.209 131 Q C 0.711 176.742 176.000 0.050 0.000 0.965 131 Q CA 1.439 57.292 55.803 0.083 0.000 0.910 131 Q CB -0.021 28.755 28.738 0.065 0.000 0.980 131 Q HN 0.315 nan 8.270 nan 0.000 0.491 132 D N 0.911 121.337 120.400 0.044 0.000 2.269 132 D HA 0.055 4.695 4.640 -0.000 0.000 0.220 132 D C 2.000 178.279 176.300 -0.034 0.000 0.962 132 D CA 0.608 54.626 54.000 0.029 0.000 0.884 132 D CB 0.167 41.020 40.800 0.088 0.000 1.023 132 D HN 0.267 nan 8.370 nan 0.000 0.484 133 L N 0.866 122.089 121.223 -0.001 0.000 2.109 133 L HA 0.049 4.389 4.340 -0.000 0.000 0.207 133 L C 2.225 179.096 176.870 0.001 0.000 1.086 133 L CA 0.954 55.789 54.840 -0.008 0.000 0.760 133 L CB -0.102 42.006 42.059 0.081 0.000 0.910 133 L HN 0.087 nan 8.230 nan 0.000 0.437 134 I N -5.857 114.740 120.570 0.045 0.000 4.557 134 I HA 0.442 4.612 4.170 -0.000 0.000 0.333 134 I C 1.447 177.566 176.117 0.004 0.000 1.332 134 I CA 0.305 61.613 61.300 0.013 0.000 1.240 134 I CB 0.220 38.226 38.000 0.011 0.000 1.312 134 I HN 0.154 nan 8.210 nan 0.000 0.457 135 G N 3.488 112.300 108.800 0.021 0.000 2.774 135 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.342 135 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.342 135 G C 0.512 175.419 174.900 0.012 0.000 1.185 135 G CA 1.176 46.286 45.100 0.015 0.000 0.956 135 G HN 0.463 nan 8.290 nan 0.000 0.561 136 N N 1.959 120.658 118.700 -0.002 0.000 2.214 136 N HA 0.272 5.012 4.740 -0.000 0.000 0.214 136 N C 0.738 176.238 175.510 -0.018 0.000 1.132 136 N CA 0.572 53.618 53.050 -0.007 0.000 0.856 136 N CB 0.573 39.056 38.487 -0.005 0.000 1.020 136 N HN 0.616 nan 8.380 nan 0.000 0.509 137 K N -0.665 119.720 120.400 -0.025 0.000 2.526 137 K HA 0.704 5.024 4.320 -0.000 0.000 0.256 137 K C 0.592 177.156 176.600 -0.060 0.000 1.035 137 K CA -0.770 55.494 56.287 -0.038 0.000 1.011 137 K CB 0.595 33.072 32.500 -0.038 0.000 1.343 137 K HN -0.016 nan 8.250 nan 0.000 0.510 138 G N -0.447 108.307 108.800 -0.077 0.000 2.612 138 G HA2 0.382 4.342 3.960 -0.000 0.000 0.298 138 G HA3 0.382 4.342 3.960 -0.000 0.000 0.298 138 G C 0.059 174.873 174.900 -0.143 0.000 1.336 138 G CA -0.786 44.245 45.100 -0.116 0.000 0.953 138 G HN 0.401 nan 8.290 nan 0.000 0.482 139 L N 0.601 121.691 121.223 -0.221 0.000 2.263 139 L HA -0.110 4.230 4.340 -0.000 0.000 0.216 139 L C 2.870 179.663 176.870 -0.128 0.000 1.111 139 L CA 1.738 56.447 54.840 -0.219 0.000 0.773 139 L CB -0.128 41.745 42.059 -0.311 0.000 0.906 139 L HN 0.797 nan 8.230 nan 0.000 0.439 140 E N -0.404 119.734 120.200 -0.103 0.000 2.347 140 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 140 E C 1.770 178.336 176.600 -0.057 0.000 1.008 140 E CA 1.553 57.911 56.400 -0.069 0.000 0.852 140 E CB -0.510 29.157 29.700 -0.056 0.000 0.783 140 E HN 0.614 nan 8.360 nan 0.000 0.505 141 T N -1.191 113.326 114.554 -0.062 0.000 3.067 141 T HA 0.128 4.478 4.350 -0.000 0.000 0.257 141 T C 0.980 175.653 174.700 -0.046 0.000 1.105 141 T CA -0.098 61.973 62.100 -0.049 0.000 1.104 141 T CB -0.088 68.752 68.868 -0.048 0.000 0.925 141 T HN -0.042 nan 8.240 nan 0.000 0.498 142 V N 3.296 123.179 119.914 -0.052 0.000 2.427 142 V HA 0.260 4.380 4.120 -0.000 0.000 0.268 142 V C 0.457 176.530 176.094 -0.035 0.000 1.046 142 V CA -0.433 61.843 62.300 -0.040 0.000 0.970 142 V CB 0.402 32.203 31.823 -0.036 0.000 1.001 142 V HN 0.415 nan 8.190 nan 0.000 0.476 143 T N 7.992 122.526 114.554 -0.033 0.000 2.869 143 T HA 0.593 4.943 4.350 -0.000 0.000 0.295 143 T C 0.032 174.710 174.700 -0.037 0.000 0.987 143 T CA 0.000 62.078 62.100 -0.036 0.000 1.109 143 T CB 0.670 69.513 68.868 -0.041 0.000 0.932 143 T HN 0.517 nan 8.240 nan 0.000 0.518 144 M N 1.296 120.872 119.600 -0.039 0.000 2.775 144 M HA 0.768 5.248 4.480 -0.000 0.000 0.296 144 M C 0.333 176.585 176.300 -0.079 0.000 1.248 144 M CA -0.713 54.562 55.300 -0.042 0.000 0.800 144 M CB 2.518 35.108 32.600 -0.017 0.000 1.765 144 M HN 0.877 nan 8.290 nan 0.000 0.472 145 G N 0.003 108.733 108.800 -0.115 0.000 2.351 145 G HA2 0.004 3.964 3.960 -0.000 0.000 0.353 145 G HA3 0.004 3.964 3.960 -0.000 0.000 0.353 145 G C -0.552 173.944 174.900 -0.672 0.000 1.358 145 G CA -0.488 44.426 45.100 -0.309 0.000 0.995 145 G HN 0.807 nan 8.290 nan 0.000 0.611 146 R N -0.109 119.559 120.500 -1.387 0.000 2.096 146 R HA 0.023 4.363 4.340 -0.000 0.000 0.235 146 R C 2.865 178.851 176.300 -0.523 0.000 1.127 146 R CA 2.649 57.980 56.100 -1.282 0.000 0.968 146 R CB -0.477 29.117 30.300 -1.176 0.000 0.861 146 R HN 0.892 nan 8.270 nan 0.000 0.440 147 A N 1.251 123.836 122.820 -0.391 0.000 1.845 147 A HA -0.153 4.166 4.320 -0.000 0.000 0.215 147 A C 1.956 179.428 177.584 -0.185 0.000 1.195 147 A CA 1.419 53.317 52.037 -0.232 0.000 0.616 147 A CB -0.484 18.409 19.000 -0.178 0.000 0.832 147 A HN 0.329 nan 8.150 nan 0.000 0.443 148 E N -0.589 119.505 120.200 -0.176 0.000 2.085 148 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 148 E C 2.014 178.549 176.600 -0.109 0.000 0.994 148 E CA 1.517 57.845 56.400 -0.121 0.000 0.801 148 E CB -0.499 29.142 29.700 -0.098 0.000 0.743 148 E HN 0.740 nan 8.360 nan 0.000 0.453 149 M N 0.625 120.150 119.600 -0.124 0.000 2.213 149 M HA -0.163 4.317 4.480 -0.000 0.000 0.263 149 M C 1.903 178.142 176.300 -0.101 0.000 1.062 149 M CA 1.479 56.735 55.300 -0.073 0.000 1.105 149 M CB -0.085 32.511 32.600 -0.006 0.000 1.385 149 M HN -0.005 nan 8.290 nan 0.000 0.417 150 T N 0.664 115.134 114.554 -0.140 0.000 2.643 150 T HA -0.139 4.211 4.350 -0.000 0.000 0.264 150 T C 1.722 176.357 174.700 -0.107 0.000 1.045 150 T CA 1.678 63.698 62.100 -0.134 0.000 1.155 150 T CB -0.349 68.432 68.868 -0.145 0.000 0.863 150 T HN 0.485 nan 8.240 nan 0.000 0.420 151 R N 1.090 121.530 120.500 -0.100 0.000 2.105 151 R HA -0.051 4.289 4.340 -0.000 0.000 0.239 151 R C 2.818 179.068 176.300 -0.085 0.000 1.135 151 R CA 1.283 57.333 56.100 -0.084 0.000 0.967 151 R CB -0.610 29.644 30.300 -0.077 0.000 0.861 151 R HN 0.386 nan 8.270 nan 0.000 0.442 152 A N 0.819 123.586 122.820 -0.088 0.000 1.883 152 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 152 A C 2.406 179.914 177.584 -0.127 0.000 1.186 152 A CA 1.788 53.767 52.037 -0.097 0.000 0.624 152 A CB -0.682 18.270 19.000 -0.079 0.000 0.822 152 A HN 0.126 nan 8.150 nan 0.000 0.444 153 V N 0.561 120.405 119.914 -0.117 0.000 2.237 153 V HA -0.322 3.798 4.120 -0.000 0.000 0.245 153 V C 2.198 178.228 176.094 -0.107 0.000 1.046 153 V CA 2.331 64.556 62.300 -0.125 0.000 1.007 153 V CB -1.340 30.423 31.823 -0.101 0.000 0.638 153 V HN 0.666 nan 8.190 nan 0.000 0.445 154 N N -0.043 118.605 118.700 -0.087 0.000 2.037 154 N HA -0.245 4.495 4.740 -0.000 0.000 0.196 154 N C 1.673 177.146 175.510 -0.061 0.000 1.034 154 N CA 1.801 54.812 53.050 -0.067 0.000 0.861 154 N CB -0.222 38.228 38.487 -0.063 0.000 1.039 154 N HN 0.536 nan 8.380 nan 0.000 0.427 155 D N 0.958 121.315 120.400 -0.072 0.000 2.088 155 D HA -0.124 4.516 4.640 -0.000 0.000 0.191 155 D C 2.168 178.423 176.300 -0.075 0.000 0.992 155 D CA 1.008 54.968 54.000 -0.066 0.000 0.831 155 D CB -0.263 40.494 40.800 -0.072 0.000 0.973 155 D HN 0.197 nan 8.370 nan 0.000 0.447 156 L N 1.051 122.192 121.223 -0.136 0.000 2.081 156 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 156 L C 2.615 179.457 176.870 -0.047 0.000 1.080 156 L CA 1.081 55.801 54.840 -0.201 0.000 0.754 156 L CB -0.452 41.294 42.059 -0.522 0.000 0.893 156 L HN -0.011 nan 8.230 nan 0.000 0.433 157 A N -0.005 122.790 122.820 -0.041 0.000 2.070 157 A HA -0.189 4.130 4.320 -0.000 0.000 0.220 157 A C 2.177 179.802 177.584 0.070 0.000 1.159 157 A CA 1.518 53.574 52.037 0.032 0.000 0.656 157 A CB -0.284 18.709 19.000 -0.012 0.000 0.800 157 A HN 0.424 nan 8.150 nan 0.000 0.453 158 K N -0.489 119.940 120.400 0.048 0.000 2.367 158 K HA 0.079 4.399 4.320 -0.000 0.000 0.194 158 K C 0.548 177.206 176.600 0.098 0.000 1.027 158 K CA -0.072 56.250 56.287 0.058 0.000 1.075 158 K CB 0.199 32.712 32.500 0.023 0.000 0.845 158 K HN 0.335 nan 8.250 nan 0.000 0.529 159 K N 1.831 122.304 120.400 0.121 0.000 2.402 159 K HA -0.013 4.307 4.320 -0.000 0.000 0.285 159 K C 0.623 177.457 176.600 0.391 0.000 1.054 159 K CA 0.383 56.739 56.287 0.115 0.000 1.001 159 K CB 0.563 32.995 32.500 -0.115 0.000 0.946 159 K HN -0.004 nan 8.250 nan 0.000 0.473 160 K N 2.217 122.831 120.400 0.357 0.000 2.491 160 K HA 0.133 4.453 4.320 -0.000 0.000 0.211 160 K C 0.488 177.395 176.600 0.512 0.000 1.210 160 K CA 0.711 57.277 56.287 0.465 0.000 1.003 160 K CB 0.541 33.166 32.500 0.210 0.000 1.009 160 K HN 0.653 nan 8.250 nan 0.000 0.577 161 K N -1.058 119.554 120.400 0.354 0.000 2.352 161 K HA 0.938 5.258 4.320 -0.000 0.000 0.240 161 K C 0.200 176.898 176.600 0.163 0.000 1.017 161 K CA -0.021 56.437 56.287 0.285 0.000 0.851 161 K CB 0.876 33.467 32.500 0.152 0.000 1.261 161 K HN 0.932 nan 8.250 nan 0.000 0.451 191 Q N -2.075 117.823 119.800 0.163 0.000 2.854 191 Q HA 0.849 5.189 4.340 -0.000 0.000 0.328 191 Q C 1.200 177.139 176.000 -0.102 0.000 0.808 191 Q CA 1.061 56.869 55.803 0.009 0.000 0.817 191 Q CB 0.088 28.838 28.738 0.020 0.000 1.377 191 Q HN 2.208 nan 8.270 nan 0.000 0.497 192 A N -0.224 122.546 122.820 -0.084 0.000 1.933 192 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 192 A C 1.667 179.205 177.584 -0.076 0.000 1.175 192 A CA 2.631 54.610 52.037 -0.097 0.000 0.628 192 A CB -0.577 18.386 19.000 -0.063 0.000 0.814 192 A HN 0.926 nan 8.150 nan 0.000 0.444 193 D N -0.929 119.443 120.400 -0.047 0.000 2.078 193 D HA -0.120 4.519 4.640 -0.000 0.000 0.193 193 D C 2.055 178.337 176.300 -0.030 0.000 0.990 193 D CA 2.133 56.112 54.000 -0.036 0.000 0.827 193 D CB -0.167 40.617 40.800 -0.028 0.000 0.975 193 D HN 0.355 nan 8.370 nan 0.000 0.451 194 T N 0.332 114.881 114.554 -0.007 0.000 2.607 194 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 194 T C 1.867 176.608 174.700 0.068 0.000 1.049 194 T CA 1.627 63.755 62.100 0.046 0.000 1.162 194 T CB -0.350 68.619 68.868 0.167 0.000 0.863 194 T HN 0.198 nan 8.240 nan 0.000 0.424 195 K N 0.846 121.231 120.400 -0.026 0.000 2.074 195 K HA -0.122 4.198 4.320 -0.000 0.000 0.209 195 K C 2.749 179.346 176.600 -0.005 0.000 1.048 195 K CA 1.497 57.734 56.287 -0.083 0.000 0.926 195 K CB -0.363 31.936 32.500 -0.335 0.000 0.713 195 K HN 0.219 nan 8.250 nan 0.000 0.444 196 S N 0.503 116.186 115.700 -0.028 0.000 2.402 196 S HA -0.089 4.381 4.470 -0.000 0.000 0.229 196 S C 1.721 176.320 174.600 -0.001 0.000 1.021 196 S CA 1.158 59.349 58.200 -0.016 0.000 0.974 196 S CB 0.102 63.282 63.200 -0.032 0.000 0.800 196 S HN 0.145 nan 8.310 nan 0.000 0.484 197 K N 0.981 121.378 120.400 -0.005 0.000 2.098 197 K HA 0.210 4.530 4.320 -0.000 0.000 0.203 197 K C 2.023 178.626 176.600 0.005 0.000 1.051 197 K CA 0.635 56.909 56.287 -0.021 0.000 0.957 197 K CB -0.725 31.737 32.500 -0.064 0.000 0.738 197 K HN 0.395 nan 8.250 nan 0.000 0.447 198 L N 0.853 122.109 121.223 0.055 0.000 2.275 198 L HA -0.058 4.282 4.340 -0.000 0.000 0.215 198 L C 2.305 179.279 176.870 0.172 0.000 1.119 198 L CA 0.358 55.277 54.840 0.133 0.000 0.790 198 L CB -0.291 41.951 42.059 0.305 0.000 0.919 198 L HN -0.086 nan 8.230 nan 0.000 0.443 199 V N -0.262 119.738 119.914 0.143 0.000 2.871 199 V HA -0.181 3.939 4.120 -0.000 0.000 0.256 199 V C 2.303 178.473 176.094 0.128 0.000 1.082 199 V CA 1.494 63.887 62.300 0.155 0.000 1.105 199 V CB -0.174 31.732 31.823 0.137 0.000 0.713 199 V HN 0.412 nan 8.190 nan 0.000 0.473 200 K N -0.349 120.099 120.400 0.081 0.000 2.076 200 K HA 0.057 4.377 4.320 -0.000 0.000 0.204 200 K C 1.970 178.619 176.600 0.083 0.000 1.051 200 K CA 1.295 57.618 56.287 0.059 0.000 0.949 200 K CB -0.135 32.377 32.500 0.020 0.000 0.726 200 K HN 0.400 nan 8.250 nan 0.000 0.443 201 L N 0.694 121.970 121.223 0.087 0.000 2.156 201 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 201 L C 2.303 179.261 176.870 0.147 0.000 1.095 201 L CA 0.544 55.454 54.840 0.116 0.000 0.770 201 L CB -0.478 41.632 42.059 0.085 0.000 0.914 201 L HN -0.029 nan 8.230 nan 0.000 0.439 202 V N -0.184 119.812 119.914 0.137 0.000 2.261 202 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 202 V C 2.487 178.657 176.094 0.126 0.000 1.047 202 V CA 1.654 64.022 62.300 0.114 0.000 1.015 202 V CB -0.144 31.721 31.823 0.069 0.000 0.642 202 V HN 0.177 nan 8.190 nan 0.000 0.446 203 V N -0.532 119.473 119.914 0.152 0.000 2.295 203 V HA -0.325 3.795 4.120 -0.000 0.000 0.246 203 V C 2.340 178.517 176.094 0.139 0.000 1.049 203 V CA 2.403 64.785 62.300 0.136 0.000 1.024 203 V CB -0.617 31.266 31.823 0.100 0.000 0.648 203 V HN 0.449 nan 8.190 nan 0.000 0.447 204 M N -0.877 118.815 119.600 0.153 0.000 2.132 204 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 204 M C 2.101 178.622 176.300 0.368 0.000 1.065 204 M CA 1.531 56.957 55.300 0.210 0.000 1.122 204 M CB -0.355 32.337 32.600 0.153 0.000 1.365 204 M HN 0.249 nan 8.290 nan 0.000 0.411 205 V N -0.704 119.392 119.914 0.304 0.000 2.326 205 V HA -0.172 3.948 4.120 -0.000 0.000 0.237 205 V C 2.345 178.539 176.094 0.166 0.000 1.044 205 V CA 1.168 63.660 62.300 0.320 0.000 1.035 205 V CB -0.446 31.573 31.823 0.326 0.000 0.675 205 V HN 0.515 nan 8.190 nan 0.000 0.470 206 C N 0.499 119.869 119.300 0.117 0.000 2.437 206 C HA -0.162 4.298 4.460 -0.000 0.000 0.284 206 C C 2.806 177.801 174.990 0.009 0.000 1.208 206 C CA 1.055 60.090 59.018 0.029 0.000 1.764 206 C CB -1.112 26.629 27.740 0.002 0.000 2.039 206 C HN 0.592 nan 8.230 nan 0.000 0.444 207 E N 0.512 120.745 120.200 0.055 0.000 2.209 207 E HA -0.093 4.257 4.350 -0.000 0.000 0.196 207 E C 2.232 178.922 176.600 0.150 0.000 0.993 207 E CA 1.412 57.867 56.400 0.090 0.000 0.819 207 E CB -0.790 28.928 29.700 0.031 0.000 0.745 207 E HN 0.782 nan 8.360 nan 0.000 0.477 208 G N 1.233 110.119 108.800 0.143 0.000 2.402 208 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 208 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 208 G C 1.710 176.626 174.900 0.026 0.000 1.162 208 G CA 0.323 45.517 45.100 0.156 0.000 0.777 208 G HN 0.190 nan 8.290 nan 0.000 0.539 209 L N -0.431 120.774 121.223 -0.029 0.000 2.141 209 L HA 0.021 4.361 4.340 -0.000 0.000 0.209 209 L C 3.142 179.957 176.870 -0.091 0.000 1.094 209 L CA 0.805 55.584 54.840 -0.102 0.000 0.763 209 L CB -0.239 41.747 42.059 -0.122 0.000 0.908 209 L HN 0.173 nan 8.230 nan 0.000 0.437 210 R N -0.644 119.800 120.500 -0.093 0.000 2.057 210 R HA 0.049 4.389 4.340 -0.000 0.000 0.224 210 R C -0.084 176.141 176.300 -0.124 0.000 1.136 210 R CA 0.660 56.631 56.100 -0.215 0.000 0.968 210 R CB -0.050 29.899 30.300 -0.585 0.000 0.863 210 R HN 0.024 nan 8.270 nan 0.000 0.433 211 F N 2.092 122.013 119.950 -0.049 0.000 2.388 211 F HA 0.176 4.703 4.527 -0.000 0.000 0.358 211 F C 0.725 176.542 175.800 0.028 0.000 1.122 211 F CA -1.496 56.525 58.000 0.036 0.000 1.056 211 F CB 1.099 40.136 39.000 0.063 0.000 1.155 211 F HN 0.064 nan 8.300 nan 0.000 0.461 212 N N -0.819 117.984 118.700 0.171 0.000 2.494 212 N HA -0.137 4.603 4.740 -0.000 0.000 0.182 212 N C 1.604 177.197 175.510 0.138 0.000 1.076 212 N CA 1.051 54.166 53.050 0.107 0.000 0.908 212 N CB -0.493 38.024 38.487 0.051 0.000 0.967 212 N HN 0.600 nan 8.380 nan 0.000 0.449 213 T N -0.716 113.959 114.554 0.201 0.000 2.867 213 T HA -0.010 4.340 4.350 -0.000 0.000 0.268 213 T C 1.527 176.312 174.700 0.143 0.000 1.057 213 T CA 1.051 63.253 62.100 0.170 0.000 1.136 213 T CB -0.313 68.682 68.868 0.212 0.000 0.874 213 T HN 0.086 nan 8.240 nan 0.000 0.466 214 V N 1.866 121.884 119.914 0.174 0.000 2.331 214 V HA -0.030 4.090 4.120 -0.000 0.000 0.242 214 V C 2.744 178.947 176.094 0.181 0.000 1.034 214 V CA 1.756 64.132 62.300 0.128 0.000 1.027 214 V CB -0.702 31.179 31.823 0.096 0.000 0.667 214 V HN 0.697 nan 8.190 nan 0.000 0.457 215 S N -0.110 115.704 115.700 0.190 0.000 2.571 215 S HA -0.112 4.358 4.470 -0.000 0.000 0.245 215 S C 1.761 176.479 174.600 0.196 0.000 0.976 215 S CA 0.972 59.293 58.200 0.202 0.000 0.954 215 S CB -0.377 62.812 63.200 -0.018 0.000 0.756 215 S HN 0.529 nan 8.310 nan 0.000 0.535 216 R N 0.746 121.340 120.500 0.156 0.000 2.038 216 R HA 0.080 4.420 4.340 -0.000 0.000 0.214 216 R C 2.409 178.790 176.300 0.134 0.000 1.249 216 R CA 1.384 57.557 56.100 0.122 0.000 1.025 216 R CB -1.163 29.190 30.300 0.087 0.000 0.911 216 R HN 0.422 nan 8.270 nan 0.000 0.456 217 T N 1.623 116.243 114.554 0.110 0.000 2.685 217 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 217 T C 1.981 176.737 174.700 0.092 0.000 1.034 217 T CA 1.620 63.771 62.100 0.085 0.000 1.149 217 T CB -0.304 68.600 68.868 0.059 0.000 0.860 217 T HN -0.020 nan 8.240 nan 0.000 0.449 218 V N 1.362 121.340 119.914 0.108 0.000 2.358 218 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 218 V C 2.379 178.533 176.094 0.099 0.000 1.047 218 V CA 1.948 64.267 62.300 0.032 0.000 1.035 218 V CB -0.615 31.079 31.823 -0.215 0.000 0.658 218 V HN 0.450 nan 8.190 nan 0.000 0.452 219 D N -0.023 120.507 120.400 0.217 0.000 2.144 219 D HA -0.127 4.513 4.640 -0.000 0.000 0.199 219 D C 2.126 178.538 176.300 0.186 0.000 0.984 219 D CA 1.331 55.475 54.000 0.242 0.000 0.834 219 D CB -0.122 40.819 40.800 0.234 0.000 0.955 219 D HN 0.379 nan 8.370 nan 0.000 0.465 220 A N -0.264 122.641 122.820 0.142 0.000 1.883 220 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 220 A C 2.039 179.687 177.584 0.108 0.000 1.186 220 A CA 1.788 53.890 52.037 0.107 0.000 0.624 220 A CB -0.650 nan 19.000 nan 0.000 0.822 220 A HN 0.327 nan 8.150 nan 0.000 0.444 221 G N -2.771 106.096 108.800 0.111 0.000 4.144 221 G HA2 0.346 4.306 3.960 -0.000 0.000 0.297 221 G HA3 0.346 4.306 3.960 -0.000 0.000 0.297 221 G C 0.599 175.561 174.900 0.103 0.000 1.090 221 G CA 0.162 45.312 45.100 0.085 0.000 0.870 221 G HN 0.347 nan 8.290 nan 0.000 0.532 222 F N 1.429 121.372 119.950 -0.012 0.000 2.134 222 F HA -0.083 4.444 4.527 -0.000 0.000 0.299 222 F C 1.807 177.599 175.800 -0.014 0.000 1.097 222 F CA 1.300 59.278 58.000 -0.037 0.000 1.264 222 F CB 0.429 39.428 39.000 -0.002 0.000 1.001 222 F HN 0.143 nan 8.300 nan 0.000 0.479 223 N N 0.421 119.160 118.700 0.065 0.000 2.270 223 N HA 0.029 4.769 4.740 -0.000 0.000 0.198 223 N C 0.497 175.983 175.510 -0.040 0.000 1.117 223 N CA 0.606 53.634 53.050 -0.036 0.000 0.845 223 N CB -0.131 38.401 38.487 0.075 0.000 0.980 223 N HN 0.229 nan 8.380 nan 0.000 0.486 227 G N -0.384 108.383 108.800 -0.055 0.000 2.862 227 G HA2 0.277 4.237 3.960 -0.000 0.000 0.686 227 G HA3 0.277 4.237 3.960 -0.000 0.000 0.686 227 G C 0.049 174.929 174.900 -0.034 0.000 1.134 227 G CA 0.073 45.139 45.100 -0.057 0.000 0.791 227 G HN 1.636 nan 8.290 nan 0.000 0.592 228 V N 3.003 122.902 119.914 -0.025 0.000 2.532 228 V HA 0.946 5.066 4.120 -0.000 0.000 0.295 228 V C 0.779 176.865 176.094 -0.014 0.000 1.041 228 V CA 0.714 63.009 62.300 -0.008 0.000 0.926 228 V CB 1.888 33.720 31.823 0.014 0.000 0.992 228 V HN 1.987 nan 8.190 nan 0.000 0.457 229 T N 4.317 118.864 114.554 -0.013 0.000 2.893 229 T HA 0.615 4.965 4.350 -0.000 0.000 0.291 229 T C -0.660 174.028 174.700 -0.020 0.000 1.028 229 T CA -0.756 61.331 62.100 -0.021 0.000 0.995 229 T CB 1.492 70.344 68.868 -0.028 0.000 1.051 229 T HN 0.603 nan 8.240 nan 0.000 0.470 230 L N 3.400 124.604 121.223 -0.032 0.000 2.483 230 L HA 0.360 4.700 4.340 -0.000 0.000 0.276 230 L C 1.457 178.307 176.870 -0.034 0.000 1.213 230 L CA 0.575 55.394 54.840 -0.036 0.000 0.843 230 L CB 0.678 42.697 42.059 -0.066 0.000 1.107 230 L HN 1.115 nan 8.230 nan 0.000 0.487 231 T N 0.129 114.669 114.554 -0.024 0.000 2.766 231 T HA 0.202 4.552 4.350 -0.000 0.000 0.295 231 T C 1.353 176.036 174.700 -0.030 0.000 1.024 231 T CA -0.307 61.782 62.100 -0.018 0.000 1.018 231 T CB 0.537 69.403 68.868 -0.004 0.000 1.002 231 T HN 0.303 nan 8.240 nan 0.000 0.532 232 V N 1.257 121.157 119.914 -0.023 0.000 2.307 232 V HA -0.140 3.980 4.120 -0.000 0.000 0.245 232 V C 3.083 179.162 176.094 -0.025 0.000 1.045 232 V CA 2.354 64.637 62.300 -0.029 0.000 1.024 232 V CB -1.545 30.266 31.823 -0.020 0.000 0.651 232 V HN 1.080 nan 8.190 nan 0.000 0.449 233 T N -0.805 113.744 114.554 -0.008 0.000 2.674 233 T HA -0.290 4.060 4.350 -0.000 0.000 0.265 233 T C 1.972 176.673 174.700 0.002 0.000 1.039 233 T CA 1.985 64.089 62.100 0.007 0.000 1.150 233 T CB -0.264 68.618 68.868 0.023 0.000 0.864 233 T HN 0.490 nan 8.240 nan 0.000 0.427 234 Q N 0.006 119.803 119.800 -0.006 0.000 2.133 234 Q HA -0.144 4.195 4.340 -0.000 0.000 0.208 234 Q C 2.444 178.393 176.000 -0.083 0.000 0.991 234 Q CA 1.780 57.569 55.803 -0.023 0.000 0.867 234 Q CB -0.498 28.227 28.738 -0.023 0.000 0.911 234 Q HN 0.598 nan 8.270 nan 0.000 0.417 235 G N -0.179 108.565 108.800 -0.093 0.000 2.484 235 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 235 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 235 G C 1.159 175.986 174.900 -0.123 0.000 1.130 235 G CA 0.582 45.594 45.100 -0.147 0.000 0.784 235 G HN 0.254 nan 8.290 nan 0.000 0.543 236 K N 0.045 120.411 120.400 -0.056 0.000 2.044 236 K HA 0.006 4.326 4.320 -0.000 0.000 0.204 236 K C 2.734 179.355 176.600 0.034 0.000 1.049 236 K CA 1.002 57.282 56.287 -0.011 0.000 0.945 236 K CB -0.139 32.367 32.500 0.010 0.000 0.724 236 K HN 0.305 nan 8.250 nan 0.000 0.440 237 Q N 0.503 120.332 119.800 0.049 0.000 2.030 237 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 237 Q C 2.182 178.273 176.000 0.152 0.000 0.986 237 Q CA 1.738 57.635 55.803 0.156 0.000 0.843 237 Q CB -0.420 28.438 28.738 0.200 0.000 0.904 237 Q HN 0.086 nan 8.270 nan 0.000 0.420 238 V N 1.419 121.212 119.914 -0.202 0.000 2.370 238 V HA -0.305 3.815 4.120 -0.000 0.000 0.252 238 V C 2.090 178.216 176.094 0.052 0.000 1.068 238 V CA 2.043 64.025 62.300 -0.530 0.000 1.061 238 V CB -0.631 30.852 31.823 -0.565 0.000 0.656 238 V HN 0.402 nan 8.190 nan 0.000 0.455 239 Q N -0.807 119.052 119.800 0.098 0.000 2.435 239 Q HA -0.045 4.295 4.340 -0.000 0.000 0.207 239 Q C 1.335 177.497 176.000 0.271 0.000 0.956 239 Q CA 0.504 56.447 55.803 0.233 0.000 0.917 239 Q CB 0.101 28.910 28.738 0.120 0.000 0.997 239 Q HN 0.449 nan 8.270 nan 0.000 0.497 240 K N -0.721 119.848 120.400 0.282 0.000 2.593 240 K HA -0.005 4.315 4.320 -0.000 0.000 0.208 240 K C 0.439 177.239 176.600 0.333 0.000 1.051 240 K CA -0.252 56.184 56.287 0.249 0.000 1.111 240 K CB 0.050 32.651 32.500 0.169 0.000 0.849 240 K HN 0.276 nan 8.250 nan 0.000 0.479 241 W N 2.193 123.698 121.300 0.341 0.000 2.359 241 W HA -0.192 4.467 4.660 -0.001 0.000 0.275 241 W C 0.719 177.303 176.519 0.109 0.000 1.217 241 W CA 1.574 59.110 57.345 0.319 0.000 1.196 241 W CB 0.281 30.004 29.460 0.439 0.000 1.129 241 W HN 0.110 nan 8.180 nan 0.000 0.566 242 D N -0.794 119.563 120.400 -0.072 0.000 2.216 242 D HA -0.030 4.610 4.640 -0.000 0.000 0.208 242 D C 2.645 178.800 176.300 -0.240 0.000 0.960 242 D CA 2.292 56.114 54.000 -0.297 0.000 0.861 242 D CB -0.503 40.215 40.800 -0.137 0.000 0.985 242 D HN 0.170 nan 8.370 nan 0.000 0.493 243 R N 0.792 121.225 120.500 -0.112 0.000 2.092 243 R HA -0.016 4.323 4.340 -0.000 0.000 0.231 243 R C 2.109 178.317 176.300 -0.154 0.000 1.119 243 R CA 1.433 57.465 56.100 -0.113 0.000 0.970 243 R CB -1.456 28.814 30.300 -0.051 0.000 0.864 243 R HN 0.335 nan 8.270 nan 0.000 0.440 244 I N -0.151 120.351 120.570 -0.113 0.000 2.617 244 I HA 0.004 4.174 4.170 -0.000 0.000 0.256 244 I C 2.021 178.046 176.117 -0.153 0.000 1.167 244 I CA 1.558 62.797 61.300 -0.100 0.000 1.469 244 I CB -0.026 38.008 38.000 0.056 0.000 1.098 244 I HN 0.218 nan 8.210 nan 0.000 0.436 245 S N 0.765 116.286 115.700 -0.298 0.000 2.382 245 S HA -0.130 4.340 4.470 -0.000 0.000 0.228 245 S C 1.929 176.419 174.600 -0.183 0.000 1.027 245 S CA 1.275 59.274 58.200 -0.336 0.000 0.991 245 S CB -0.250 62.531 63.200 -0.697 0.000 0.823 245 S HN 0.517 nan 8.310 nan 0.000 0.469 246 K N 1.150 121.417 120.400 -0.222 0.000 2.103 246 K HA 0.080 4.400 4.320 -0.000 0.000 0.204 246 K C 2.412 178.938 176.600 -0.123 0.000 1.052 246 K CA 1.002 57.191 56.287 -0.164 0.000 0.945 246 K CB -0.261 32.125 32.500 -0.189 0.000 0.722 246 K HN 0.305 nan 8.250 nan 0.000 0.443 247 A N 1.881 124.548 122.820 -0.255 0.000 1.845 247 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 247 A C 2.431 179.811 177.584 -0.340 0.000 1.195 247 A CA 1.892 53.603 52.037 -0.542 0.000 0.616 247 A CB -0.865 17.610 19.000 -0.875 0.000 0.832 247 A HN 0.309 nan 8.150 nan 0.000 0.443 248 A N -2.122 120.711 122.820 0.021 0.000 2.084 248 A HA -0.078 4.242 4.320 -0.000 0.000 0.221 248 A C 1.897 179.602 177.584 0.201 0.000 1.161 248 A CA 1.606 53.845 52.037 0.337 0.000 0.653 248 A CB -0.650 18.510 19.000 0.266 0.000 0.802 248 A HN 0.521 nan 8.150 nan 0.000 0.457 249 F N -0.549 119.387 119.950 -0.024 0.000 2.569 249 F HA 0.199 4.726 4.527 -0.000 0.000 0.295 249 F C 2.361 178.146 175.800 -0.025 0.000 1.115 249 F CA 1.487 59.469 58.000 -0.030 0.000 1.450 249 F CB 0.274 39.226 39.000 -0.081 0.000 1.107 249 F HN 0.338 nan 8.300 nan 0.000 0.563 250 E N -1.785 118.454 120.200 0.065 0.000 2.558 250 E HA 0.049 4.399 4.350 -0.000 0.000 0.205 250 E C 1.088 177.703 176.600 0.024 0.000 1.006 250 E CA -0.182 56.222 56.400 0.008 0.000 0.961 250 E CB -1.265 28.389 29.700 -0.075 0.000 1.044 250 E HN 0.429 nan 8.360 nan 0.000 0.465 251 W N -0.587 120.728 121.300 0.025 0.000 3.211 251 W HA 0.538 5.198 4.660 -0.000 0.000 0.292 251 W C 1.305 177.821 176.519 -0.006 0.000 1.268 251 W CA 0.551 57.908 57.345 0.020 0.000 1.702 251 W CB 0.752 30.217 29.460 0.007 0.000 1.092 251 W HN 0.471 nan 8.180 nan 0.000 0.643 252 A N -0.500 122.418 122.820 0.163 0.000 2.643 252 A HA 0.275 4.595 4.320 -0.000 0.000 0.295 252 A C 0.336 177.921 177.584 0.001 0.000 1.065 252 A CA 0.083 52.145 52.037 0.043 0.000 0.986 252 A CB -0.016 18.963 19.000 -0.034 0.000 1.212 252 A HN -0.069 nan 8.150 nan 0.000 0.516 253 D N -1.042 119.392 120.400 0.057 0.000 2.563 253 D HA 0.158 4.798 4.640 -0.000 0.000 0.256 253 D C -0.880 175.463 176.300 0.072 0.000 1.400 253 D CA 0.266 54.291 54.000 0.042 0.000 0.800 253 D CB 0.230 41.059 40.800 0.048 0.000 1.145 253 D HN 0.420 nan 8.370 nan 0.000 0.501 254 H N 0.269 119.374 119.070 0.059 0.000 2.490 254 H HA 0.323 4.879 4.556 0.000 0.000 0.230 254 H C -2.375 173.051 175.328 0.163 0.000 1.417 254 H CA -0.947 55.150 56.048 0.082 0.000 1.449 254 H CB 1.487 31.287 29.762 0.063 0.000 1.649 254 H HN 0.018 nan 8.280 nan 0.000 0.519 259 I N 6.839 127.503 120.570 0.157 0.000 2.846 259 I HA 0.684 4.854 4.170 -0.000 0.000 0.307 259 I C -1.994 174.156 176.117 0.055 0.000 1.053 259 I CA -1.757 59.564 61.300 0.034 0.000 1.050 259 I CB 2.129 40.068 38.000 -0.100 0.000 1.239 259 I HN 0.367 nan 8.210 nan 0.000 0.439 260 P HA 0.059 nan 4.420 nan 0.000 0.236 260 P C 0.795 178.105 177.300 0.017 0.000 1.174 260 P CA 0.338 63.455 63.100 0.027 0.000 0.840 260 P CB 0.320 32.029 31.700 0.014 0.000 0.947 261 D N -0.005 120.388 120.400 -0.013 0.000 2.127 261 D HA -0.218 4.422 4.640 -0.000 0.000 0.190 261 D C 1.749 178.049 176.300 0.000 0.000 1.000 261 D CA 1.902 55.888 54.000 -0.023 0.000 0.839 261 D CB -0.494 40.265 40.800 -0.068 0.000 0.955 261 D HN -0.141 nan 8.370 nan 0.000 0.446 262 M N -0.247 119.349 119.600 -0.007 0.000 2.156 262 M HA -0.073 4.407 4.480 -0.000 0.000 0.264 262 M C 2.768 179.149 176.300 0.134 0.000 1.067 262 M CA 1.859 57.200 55.300 0.068 0.000 1.131 262 M CB -1.678 30.967 32.600 0.075 0.000 1.368 262 M HN 0.418 nan 8.290 nan 0.000 0.416 263 Q N 1.134 121.011 119.800 0.128 0.000 2.062 263 Q HA -0.217 4.123 4.340 -0.000 0.000 0.209 263 Q C 2.028 178.079 176.000 0.086 0.000 0.996 263 Q CA 2.040 57.914 55.803 0.117 0.000 0.859 263 Q CB -1.082 27.711 28.738 0.092 0.000 0.920 263 Q HN 0.388 nan 8.270 nan 0.000 0.415 264 K N 0.005 120.444 120.400 0.065 0.000 2.160 264 K HA -0.008 4.312 4.320 -0.000 0.000 0.206 264 K C 1.987 178.622 176.600 0.058 0.000 1.047 264 K CA 1.194 57.512 56.287 0.051 0.000 0.930 264 K CB -0.295 32.227 32.500 0.037 0.000 0.720 264 K HN 0.583 nan 8.250 nan 0.000 0.450 265 L N -0.635 120.633 121.223 0.076 0.000 2.554 265 L HA 0.015 4.355 4.340 -0.000 0.000 0.226 265 L C 1.215 178.141 176.870 0.095 0.000 1.137 265 L CA 0.620 55.512 54.840 0.086 0.000 0.863 265 L CB -0.121 42.003 42.059 0.108 0.000 0.985 265 L HN 0.403 nan 8.230 nan 0.000 0.451 266 G N 0.561 109.418 108.800 0.095 0.000 2.179 266 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 266 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 266 G C 0.202 175.168 174.900 0.110 0.000 0.990 266 G CA -0.398 44.756 45.100 0.089 0.000 0.646 266 G HN 0.251 nan 8.290 nan 0.000 0.517 267 I N 1.426 122.089 120.570 0.154 0.000 2.337 267 I HA 0.326 4.496 4.170 -0.000 0.000 0.285 267 I C 1.080 177.336 176.117 0.232 0.000 1.041 267 I CA -0.689 60.728 61.300 0.195 0.000 1.199 267 I CB 1.411 39.588 38.000 0.295 0.000 1.370 267 I HN 0.173 nan 8.210 nan 0.000 0.470 268 K N 2.688 123.164 120.400 0.126 0.000 2.379 268 K HA 0.191 4.511 4.320 -0.000 0.000 0.194 268 K C -0.316 176.292 176.600 0.014 0.000 1.031 268 K CA 0.266 56.623 56.287 0.116 0.000 1.037 268 K CB 0.018 32.555 32.500 0.062 0.000 0.824 268 K HN 0.630 nan 8.250 nan 0.000 0.516 269 D N -2.621 117.653 120.400 -0.209 0.000 2.622 269 D HA 0.289 4.929 4.640 -0.000 0.000 0.255 269 D C 0.566 176.320 176.300 -0.909 0.000 1.246 269 D CA -0.405 53.249 54.000 -0.577 0.000 0.795 269 D CB 1.085 41.693 40.800 -0.320 0.000 1.369 269 D HN -0.091 nan 8.370 nan 0.000 0.425 270 K N 0.517 120.217 120.400 -1.166 0.000 2.211 270 K HA -0.188 4.132 4.320 -0.000 0.000 0.204 270 K C 1.525 177.910 176.600 -0.359 0.000 1.047 270 K CA 2.124 57.939 56.287 -0.787 0.000 0.935 270 K CB -1.359 nan 32.500 nan 0.000 0.728 270 K HN 0.521 nan 8.250 nan 0.000 0.452 271 N N 0.544 119.066 118.700 -0.297 0.000 2.058 271 N HA -0.115 4.625 4.740 -0.000 0.000 0.191 271 N C 1.889 177.332 175.510 -0.110 0.000 1.037 271 N CA 1.738 54.691 53.050 -0.161 0.000 0.848 271 N CB -0.061 38.346 38.487 -0.133 0.000 1.021 271 N HN 0.719 nan 8.380 nan 0.000 0.422 272 E N 0.225 120.356 120.200 -0.115 0.000 2.072 272 E HA -0.021 4.329 4.350 -0.000 0.000 0.191 272 E C 1.606 178.204 176.600 -0.002 0.000 0.985 272 E CA 0.935 57.312 56.400 -0.038 0.000 0.801 272 E CB -0.152 29.540 29.700 -0.015 0.000 0.750 272 E HN 0.365 nan 8.360 nan 0.000 0.452 273 A N 0.952 123.749 122.820 -0.039 0.000 2.259 273 A HA 0.035 4.355 4.320 -0.000 0.000 0.212 273 A C 2.027 179.639 177.584 0.047 0.000 1.178 273 A CA 1.291 53.369 52.037 0.068 0.000 0.734 273 A CB -0.327 18.755 19.000 0.136 0.000 0.774 273 A HN 0.273 nan 8.150 nan 0.000 0.481 274 A N 0.206 123.025 122.820 -0.003 0.000 2.055 274 A HA 0.114 4.434 4.320 -0.000 0.000 0.205 274 A C 2.022 179.617 177.584 0.018 0.000 1.235 274 A CA 0.595 52.632 52.037 0.001 0.000 0.822 274 A CB -0.120 18.861 19.000 -0.031 0.000 0.903 274 A HN 0.587 nan 8.150 nan 0.000 0.473 275 R N -0.252 120.261 120.500 0.022 0.000 2.297 275 R HA 0.301 4.641 4.340 -0.000 0.000 0.197 275 R C 1.043 177.387 176.300 0.073 0.000 0.943 275 R CA 0.850 56.971 56.100 0.036 0.000 1.038 275 R CB -0.270 30.045 30.300 0.025 0.000 0.957 275 R HN 0.469 nan 8.270 nan 0.000 0.484 276 I N 1.034 121.663 120.570 0.099 0.000 2.899 276 I HA 0.038 4.208 4.170 -0.000 0.000 0.257 276 I C 1.044 177.280 176.117 0.198 0.000 1.115 276 I CA 0.058 61.462 61.300 0.173 0.000 1.451 276 I CB 0.552 38.676 38.000 0.208 0.000 1.251 276 I HN 0.023 nan 8.210 nan 0.000 0.456 277 V N -1.511 118.460 119.914 0.095 0.000 3.096 277 V HA 0.797 4.917 4.120 -0.000 0.000 0.319 277 V C 0.392 176.481 176.094 -0.007 0.000 1.082 277 V CA 0.001 62.271 62.300 -0.050 0.000 1.022 277 V CB 1.537 33.276 31.823 -0.139 0.000 1.103 277 V HN 0.157 nan 8.190 nan 0.000 0.455 278 A N 1.840 124.640 122.820 -0.033 0.000 2.141 278 A HA 0.665 4.985 4.320 -0.000 0.000 0.196 278 A C 0.281 177.878 177.584 0.021 0.000 1.502 278 A CA 0.026 52.062 52.037 -0.001 0.000 1.075 278 A CB 0.137 19.132 19.000 -0.009 0.000 1.217 278 A HN 0.721 nan 8.150 nan 0.000 0.477 279 L N 0.607 121.863 121.223 0.054 0.000 2.409 279 L HA 0.641 4.981 4.340 -0.000 0.000 0.262 279 L C -0.646 176.385 176.870 0.268 0.000 0.992 279 L CA -1.209 53.706 54.840 0.126 0.000 0.817 279 L CB 2.481 44.603 42.059 0.105 0.000 1.350 279 L HN 0.192 nan 8.230 nan 0.000 0.411 280 V N -1.040 119.009 119.914 0.224 0.000 3.019 280 V HA 0.535 4.654 4.120 -0.000 0.000 0.317 280 V C 0.363 176.500 176.094 0.071 0.000 1.094 280 V CA -0.592 61.796 62.300 0.146 0.000 1.000 280 V CB 2.004 33.883 31.823 0.095 0.000 1.060 280 V HN 0.814 nan 8.190 nan 0.000 0.443 281 K N 1.733 121.924 120.400 -0.348 0.000 2.019 281 K HA 0.322 4.642 4.320 -0.000 0.000 0.209 281 K C 0.743 177.166 176.600 -0.295 0.000 1.032 281 K CA 1.730 57.776 56.287 -0.401 0.000 0.947 281 K CB -0.183 31.792 32.500 -0.875 0.000 0.757 281 K HN 1.468 nan 8.250 nan 0.000 0.444 282 N N 0.000 118.392 118.700 -0.513 0.000 1.763 282 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 282 N CA 0.000 52.575 53.050 -0.791 0.000 0.885 282 N CB 0.000 38.267 38.487 -0.368 0.000 1.341 282 N HN 0.000 nan 8.380 nan 0.000 0.667