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 2b99_1_E DATA FIRST_RESID 2 DATA SEQUENCE TKKVGIVDTT FARVDMASIA IKKLKELSPN IKIIRKTVPG IKDLPVACKK DATA SEQUENCE LLEEEGCDIV MALGMPGKAE KDKVCAHEAS LGLMLAQLMT NKHIIEVFVH DATA SEQUENCE EDEAKDDKEL DWLAKRRAEE HAENVYYLLF KPEYLTRMAG KGLRQGFEDA DATA SEQUENCE GP 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.753 174.700 0.089 0.000 1.109 2 T CA 0.000 62.138 62.100 0.064 0.000 1.349 2 T CB 0.000 68.912 68.868 0.073 0.000 0.612 3 K N 1.333 121.756 120.400 0.040 0.000 6.365 3 K HA -0.091 4.216 4.320 -0.021 0.000 0.786 3 K C -0.803 175.826 176.600 0.049 0.000 2.401 3 K CA 0.397 56.694 56.287 0.017 0.000 1.752 3 K CB -0.277 32.233 32.500 0.017 0.000 2.498 3 K HN 0.823 nan 8.250 nan 0.000 0.213 4 K N 2.030 122.442 120.400 0.020 0.000 2.397 4 K HA 0.542 4.850 4.320 -0.021 0.000 0.253 4 K C -0.772 175.841 176.600 0.022 0.000 0.932 4 K CA -0.802 55.501 56.287 0.027 0.000 0.795 4 K CB 1.627 34.137 32.500 0.016 0.000 1.159 4 K HN 0.236 nan 8.250 nan 0.000 0.424 5 V N 2.756 122.690 119.914 0.033 0.000 2.417 5 V HA 0.507 4.614 4.120 -0.021 0.000 0.291 5 V C 0.388 176.496 176.094 0.022 0.000 1.024 5 V CA -0.772 61.546 62.300 0.029 0.000 0.861 5 V CB 1.560 33.410 31.823 0.045 0.000 0.985 5 V HN 0.914 nan 8.190 nan 0.000 0.436 6 G N 4.593 113.403 108.800 0.016 0.000 2.348 6 G HA2 0.714 4.661 3.960 -0.021 0.000 0.312 6 G HA3 0.714 4.661 3.960 -0.021 0.000 0.312 6 G C -0.840 174.070 174.900 0.015 0.000 1.126 6 G CA -0.442 44.666 45.100 0.014 0.000 0.865 6 G HN 0.621 nan 8.290 nan 0.000 0.474 7 I N 2.211 122.791 120.570 0.016 0.000 2.410 7 I HA 0.259 4.416 4.170 -0.021 0.000 0.286 7 I C -0.657 175.472 176.117 0.020 0.000 1.009 7 I CA -0.819 60.492 61.300 0.018 0.000 1.111 7 I CB 2.238 40.248 38.000 0.018 0.000 1.262 7 I HN 0.058 nan 8.210 nan 0.000 0.443 8 V N 5.535 125.464 119.914 0.026 0.000 2.409 8 V HA 0.441 4.548 4.120 -0.021 0.000 0.291 8 V C -0.562 175.556 176.094 0.040 0.000 1.020 8 V CA -0.523 61.794 62.300 0.029 0.000 0.848 8 V CB 1.584 33.425 31.823 0.030 0.000 0.990 8 V HN 0.785 nan 8.190 nan 0.000 0.430 9 D N 2.688 123.109 120.400 0.034 0.000 2.727 9 D HA 0.756 5.383 4.640 -0.021 0.000 0.264 9 D C -0.108 176.212 176.300 0.032 0.000 1.101 9 D CA -0.494 53.529 54.000 0.037 0.000 1.122 9 D CB 1.791 42.610 40.800 0.031 0.000 1.390 9 D HN 0.576 nan 8.370 nan 0.000 0.606 10 T N -5.010 109.564 114.554 0.034 0.000 2.887 10 T HA 0.535 4.872 4.350 -0.021 0.000 0.292 10 T C 0.794 175.527 174.700 0.055 0.000 1.087 10 T CA -0.148 61.979 62.100 0.045 0.000 1.009 10 T CB 1.267 70.165 68.868 0.050 0.000 1.203 10 T HN 0.531 nan 8.240 nan 0.000 0.518 11 T N -1.433 113.162 114.554 0.068 0.000 3.057 11 T HA 0.142 4.479 4.350 -0.021 0.000 0.254 11 T C 1.399 176.133 174.700 0.056 0.000 1.094 11 T CA -0.038 62.090 62.100 0.047 0.000 1.088 11 T CB -0.576 68.313 68.868 0.034 0.000 0.934 11 T HN 0.511 nan 8.240 nan 0.000 0.497 12 F N 2.899 122.825 119.950 -0.040 0.000 2.206 12 F HA 0.464 4.981 4.527 -0.015 0.000 0.298 12 F C 1.532 177.300 175.800 -0.053 0.000 1.090 12 F CA -0.058 57.913 58.000 -0.048 0.000 1.323 12 F CB -0.514 38.447 39.000 -0.065 0.000 1.028 12 F HN 0.227 nan 8.300 nan 0.000 0.492 13 A N 0.938 123.873 122.820 0.192 0.000 2.561 13 A HA 0.038 4.345 4.320 -0.021 0.000 0.234 13 A C 1.083 178.668 177.584 0.001 0.000 1.055 13 A CA -0.102 51.994 52.037 0.098 0.000 0.756 13 A CB 0.070 19.103 19.000 0.055 0.000 0.986 13 A HN 0.554 nan 8.150 nan 0.000 0.505 14 R N 0.879 121.373 120.500 -0.010 0.000 2.334 14 R HA 0.237 4.565 4.340 -0.021 0.000 0.220 14 R C -0.775 175.520 176.300 -0.009 0.000 0.917 14 R CA 0.184 56.263 56.100 -0.034 0.000 1.073 14 R CB 0.157 30.434 30.300 -0.040 0.000 1.056 14 R HN 0.462 nan 8.270 nan 0.000 0.506 15 V N 0.648 120.564 119.914 0.003 0.000 2.760 15 V HA 0.078 4.186 4.120 -0.021 0.000 0.309 15 V C -0.992 175.104 176.094 0.005 0.000 1.077 15 V CA -1.228 61.075 62.300 0.006 0.000 0.910 15 V CB 2.449 34.279 31.823 0.012 0.000 1.008 15 V HN -0.052 nan 8.190 nan 0.000 0.424 16 D N 3.958 124.359 120.400 0.001 0.000 2.374 16 D HA 0.310 4.938 4.640 -0.021 0.000 0.240 16 D C 0.668 176.965 176.300 -0.004 0.000 1.229 16 D CA 0.133 54.133 54.000 0.000 0.000 0.895 16 D CB 1.105 41.904 40.800 -0.002 0.000 1.046 16 D HN 0.496 nan 8.370 nan 0.000 0.498 17 M N 2.433 122.034 119.600 0.002 0.000 2.501 17 M HA 0.126 4.593 4.480 -0.021 0.000 0.261 17 M C 1.986 178.285 176.300 -0.001 0.000 1.129 17 M CA 0.097 55.395 55.300 -0.003 0.000 1.126 17 M CB 0.318 32.925 32.600 0.012 0.000 1.359 17 M HN 0.435 nan 8.290 nan 0.000 0.471 18 A N 0.399 123.222 122.820 0.005 0.000 1.877 18 A HA -0.139 4.169 4.320 -0.021 0.000 0.216 18 A C 2.271 179.853 177.584 -0.003 0.000 1.186 18 A CA 2.170 54.210 52.037 0.006 0.000 0.620 18 A CB -0.793 18.213 19.000 0.010 0.000 0.822 18 A HN 0.410 nan 8.150 nan 0.000 0.443 19 S N 0.240 115.936 115.700 -0.007 0.000 2.365 19 S HA -0.166 4.291 4.470 -0.021 0.000 0.225 19 S C 1.793 176.381 174.600 -0.020 0.000 1.039 19 S CA 1.622 59.815 58.200 -0.012 0.000 1.033 19 S CB -0.457 62.736 63.200 -0.011 0.000 0.887 19 S HN 0.518 nan 8.310 nan 0.000 0.447 20 I N 1.975 122.529 120.570 -0.027 0.000 2.286 20 I HA -0.128 4.030 4.170 -0.021 0.000 0.248 20 I C 2.664 178.757 176.117 -0.040 0.000 1.115 20 I CA 1.227 62.502 61.300 -0.041 0.000 1.392 20 I CB -1.935 36.030 38.000 -0.059 0.000 1.065 20 I HN 0.233 nan 8.210 nan 0.000 0.418 21 A N 1.569 124.373 122.820 -0.026 0.000 1.855 21 A HA -0.119 4.188 4.320 -0.021 0.000 0.215 21 A C 2.403 179.975 177.584 -0.019 0.000 1.191 21 A CA 1.201 53.228 52.037 -0.018 0.000 0.613 21 A CB -0.774 18.228 19.000 0.002 0.000 0.829 21 A HN 0.326 nan 8.150 nan 0.000 0.442 22 I N -0.313 120.250 120.570 -0.013 0.000 2.163 22 I HA -0.309 3.848 4.170 -0.021 0.000 0.243 22 I C 2.599 178.701 176.117 -0.024 0.000 1.085 22 I CA 2.055 63.348 61.300 -0.011 0.000 1.347 22 I CB -0.313 37.683 38.000 -0.007 0.000 1.044 22 I HN 0.418 nan 8.210 nan 0.000 0.408 23 K N 1.240 121.622 120.400 -0.031 0.000 2.097 23 K HA -0.260 4.048 4.320 -0.021 0.000 0.206 23 K C 2.189 178.753 176.600 -0.060 0.000 1.049 23 K CA 1.575 57.837 56.287 -0.041 0.000 0.933 23 K CB 0.032 32.509 32.500 -0.039 0.000 0.717 23 K HN -0.047 nan 8.250 nan 0.000 0.442 24 K N 0.992 121.353 120.400 -0.065 0.000 2.057 24 K HA -0.037 4.271 4.320 -0.021 0.000 0.206 24 K C 1.924 178.454 176.600 -0.117 0.000 1.050 24 K CA 1.176 57.406 56.287 -0.095 0.000 0.935 24 K CB -0.181 32.265 32.500 -0.090 0.000 0.715 24 K HN 0.164 nan 8.250 nan 0.000 0.439 25 L N 0.425 121.604 121.223 -0.073 0.000 2.027 25 L HA -0.159 4.168 4.340 -0.021 0.000 0.206 25 L C 2.205 179.032 176.870 -0.070 0.000 1.074 25 L CA 1.465 56.273 54.840 -0.054 0.000 0.745 25 L CB -0.369 41.696 42.059 0.010 0.000 0.898 25 L HN 0.131 nan 8.230 nan 0.000 0.433 26 K N -0.229 120.138 120.400 -0.055 0.000 2.209 26 K HA -0.232 4.075 4.320 -0.021 0.000 0.204 26 K C 1.963 178.508 176.600 -0.092 0.000 1.048 26 K CA 1.235 57.489 56.287 -0.056 0.000 0.940 26 K CB -0.094 32.383 32.500 -0.038 0.000 0.729 26 K HN 0.364 nan 8.250 nan 0.000 0.451 27 E N 1.244 121.374 120.200 -0.116 0.000 2.047 27 E HA -0.146 4.192 4.350 -0.021 0.000 0.191 27 E C 1.920 178.395 176.600 -0.209 0.000 0.987 27 E CA 0.788 57.104 56.400 -0.140 0.000 0.799 27 E CB 0.079 29.696 29.700 -0.138 0.000 0.752 27 E HN 0.221 nan 8.360 nan 0.000 0.449 28 L N -0.207 120.832 121.223 -0.305 0.000 2.217 28 L HA 0.015 4.342 4.340 -0.021 0.000 0.211 28 L C 1.355 177.979 176.870 -0.410 0.000 1.107 28 L CA 0.431 54.952 54.840 -0.532 0.000 0.783 28 L CB 0.253 41.731 42.059 -0.968 0.000 0.919 28 L HN -0.044 nan 8.230 nan 0.000 0.442 29 S N -1.273 114.284 115.700 -0.238 0.000 2.293 29 S HA 0.321 4.779 4.470 -0.021 0.000 0.154 29 S C -1.955 172.589 174.600 -0.093 0.000 1.602 29 S CA -1.125 56.967 58.200 -0.179 0.000 1.260 29 S CB 0.658 63.762 63.200 -0.160 0.000 1.270 29 S HN -0.167 nan 8.310 nan 0.000 0.416 30 P HA -0.108 nan 4.420 nan 0.000 0.218 30 P C 0.422 177.707 177.300 -0.026 0.000 1.152 30 P CA 1.410 64.477 63.100 -0.054 0.000 0.857 30 P CB 0.025 31.692 31.700 -0.055 0.000 0.787 31 N N -1.671 117.018 118.700 -0.018 0.000 2.322 31 N HA 0.084 4.812 4.740 -0.021 0.000 0.194 31 N C 0.307 175.840 175.510 0.039 0.000 1.126 31 N CA -0.230 52.826 53.050 0.010 0.000 0.845 31 N CB -0.541 37.954 38.487 0.014 0.000 0.976 31 N HN 0.139 nan 8.380 nan 0.000 0.475 32 I N 1.301 121.899 120.570 0.047 0.000 2.752 32 I HA -0.064 4.093 4.170 -0.021 0.000 0.287 32 I C 0.043 176.199 176.117 0.064 0.000 1.188 32 I CA -0.069 61.289 61.300 0.097 0.000 1.427 32 I CB 0.419 38.486 38.000 0.112 0.000 1.365 32 I HN -0.019 nan 8.210 nan 0.000 0.585 33 K N 8.006 128.447 120.400 0.069 0.000 2.130 33 K HA 0.608 4.915 4.320 -0.021 0.000 0.268 33 K C -0.755 175.868 176.600 0.039 0.000 0.983 33 K CA -0.669 55.644 56.287 0.044 0.000 0.893 33 K CB 1.788 34.311 32.500 0.038 0.000 1.066 33 K HN 0.618 nan 8.250 nan 0.000 0.450 34 I N 3.684 124.270 120.570 0.027 0.000 2.752 34 I HA 0.411 4.569 4.170 -0.021 0.000 0.295 34 I C -1.597 174.530 176.117 0.016 0.000 1.219 34 I CA -1.075 60.239 61.300 0.024 0.000 1.030 34 I CB 1.618 39.632 38.000 0.023 0.000 1.259 34 I HN 0.595 nan 8.210 nan 0.000 0.423 35 I N 3.599 124.178 120.570 0.015 0.000 2.785 35 I HA 0.635 4.792 4.170 -0.021 0.000 0.302 35 I C -1.353 174.771 176.117 0.012 0.000 1.069 35 I CA -0.762 60.544 61.300 0.012 0.000 1.045 35 I CB 2.016 40.023 38.000 0.010 0.000 1.236 35 I HN 0.734 nan 8.210 nan 0.000 0.429 36 R N 2.623 123.129 120.500 0.010 0.000 2.854 36 R HA 0.755 5.082 4.340 -0.021 0.000 0.271 36 R C -1.052 175.254 176.300 0.011 0.000 0.996 36 R CA -1.039 55.067 56.100 0.011 0.000 0.961 36 R CB 2.740 33.046 30.300 0.010 0.000 1.182 36 R HN 0.701 nan 8.270 nan 0.000 0.479 37 K N 0.677 121.085 120.400 0.012 0.000 2.550 37 K HA 0.283 4.590 4.320 -0.021 0.000 0.252 37 K C -1.697 174.912 176.600 0.015 0.000 0.943 37 K CA -0.334 55.960 56.287 0.012 0.000 0.806 37 K CB 2.252 34.759 32.500 0.011 0.000 1.289 37 K HN 0.536 nan 8.250 nan 0.000 0.435 38 T N 2.823 117.386 114.554 0.014 0.000 2.797 38 T HA 0.527 4.864 4.350 -0.021 0.000 0.279 38 T C -0.548 174.163 174.700 0.017 0.000 0.991 38 T CA -0.701 61.409 62.100 0.017 0.000 0.979 38 T CB 1.224 70.102 68.868 0.016 0.000 0.943 38 T HN 0.417 nan 8.240 nan 0.000 0.444 39 V N 1.719 121.645 119.914 0.020 0.000 3.113 39 V HA 0.617 4.724 4.120 -0.021 0.000 0.316 39 V C -2.321 173.790 176.094 0.028 0.000 1.125 39 V CA -2.619 59.693 62.300 0.019 0.000 1.026 39 V CB 1.434 33.265 31.823 0.013 0.000 1.080 39 V HN 0.406 nan 8.190 nan 0.000 0.444 40 P HA 0.133 nan 4.420 nan 0.000 0.213 40 P C 0.608 177.953 177.300 0.075 0.000 1.170 40 P CA 2.230 65.362 63.100 0.053 0.000 0.902 40 P CB -0.043 31.683 31.700 0.043 0.000 0.789 41 G N -3.096 105.712 108.800 0.014 0.000 2.749 41 G HA2 0.298 4.245 3.960 -0.021 0.000 0.300 41 G HA3 0.298 4.245 3.960 -0.021 0.000 0.300 41 G C 0.195 175.023 174.900 -0.121 0.000 1.352 41 G CA -0.450 44.616 45.100 -0.057 0.000 0.789 41 G HN -0.121 nan 8.290 nan 0.000 0.509 42 I N 0.411 120.833 120.570 -0.247 0.000 2.121 42 I HA -0.188 3.970 4.170 -0.021 0.000 0.243 42 I C 2.572 178.625 176.117 -0.106 0.000 1.047 42 I CA 1.651 62.805 61.300 -0.244 0.000 1.308 42 I CB -0.363 37.389 38.000 -0.413 0.000 1.015 42 I HN 0.502 nan 8.210 nan 0.000 0.410 43 K N 0.181 120.514 120.400 -0.112 0.000 2.504 43 K HA -0.100 4.207 4.320 -0.021 0.000 0.195 43 K C 0.935 177.516 176.600 -0.031 0.000 1.036 43 K CA 0.749 57.002 56.287 -0.057 0.000 0.984 43 K CB -0.093 32.367 32.500 -0.066 0.000 0.788 43 K HN 0.463 nan 8.250 nan 0.000 0.488 44 D N 0.609 120.990 120.400 -0.030 0.000 2.360 44 D HA 0.034 4.661 4.640 -0.021 0.000 0.210 44 D C 1.785 178.086 176.300 0.003 0.000 1.047 44 D CA 0.203 54.195 54.000 -0.012 0.000 0.854 44 D CB 0.224 41.018 40.800 -0.009 0.000 0.936 44 D HN 0.122 nan 8.370 nan 0.000 0.514 45 L N 0.947 122.179 121.223 0.014 0.000 2.027 45 L HA -0.074 4.253 4.340 -0.021 0.000 0.206 45 L C -0.413 176.473 176.870 0.027 0.000 1.074 45 L CA 1.257 56.119 54.840 0.036 0.000 0.745 45 L CB -1.571 40.538 42.059 0.084 0.000 0.898 45 L HN -0.023 nan 8.230 nan 0.000 0.433 46 P HA -0.190 nan 4.420 nan 0.000 0.214 46 P C 1.842 179.140 177.300 -0.002 0.000 1.169 46 P CA 1.535 64.638 63.100 0.005 0.000 0.908 46 P CB -0.017 31.682 31.700 -0.002 0.000 0.791 47 V N -0.676 119.236 119.914 -0.003 0.000 2.626 47 V HA -0.174 3.934 4.120 -0.021 0.000 0.252 47 V C 2.380 178.473 176.094 -0.002 0.000 1.067 47 V CA 1.894 64.191 62.300 -0.005 0.000 1.081 47 V CB -1.887 29.933 31.823 -0.006 0.000 0.686 47 V HN 0.100 nan 8.190 nan 0.000 0.468 48 A N -0.653 122.168 122.820 0.003 0.000 1.897 48 A HA -0.197 4.110 4.320 -0.021 0.000 0.215 48 A C 2.355 179.942 177.584 0.005 0.000 1.181 48 A CA 1.978 54.018 52.037 0.005 0.000 0.620 48 A CB -1.024 17.982 19.000 0.010 0.000 0.821 48 A HN 0.570 nan 8.150 nan 0.000 0.443 49 C N -0.733 118.570 119.300 0.005 0.000 2.429 49 C HA -0.048 4.399 4.460 -0.021 0.000 0.277 49 C C 2.687 177.674 174.990 -0.005 0.000 1.262 49 C CA 1.354 60.373 59.018 0.002 0.000 1.733 49 C CB -0.954 26.786 27.740 -0.000 0.000 2.010 49 C HN 0.719 nan 8.230 nan 0.000 0.483 50 K N 1.047 121.442 120.400 -0.008 0.000 2.057 50 K HA -0.167 4.140 4.320 -0.021 0.000 0.207 50 K C 2.024 178.618 176.600 -0.009 0.000 1.049 50 K CA 1.422 57.702 56.287 -0.012 0.000 0.931 50 K CB -0.097 32.394 32.500 -0.015 0.000 0.714 50 K HN 0.446 nan 8.250 nan 0.000 0.440 51 K N 0.215 120.612 120.400 -0.006 0.000 2.097 51 K HA -0.147 4.161 4.320 -0.021 0.000 0.206 51 K C 2.023 178.621 176.600 -0.003 0.000 1.049 51 K CA 1.045 57.330 56.287 -0.004 0.000 0.933 51 K CB -0.088 32.410 32.500 -0.002 0.000 0.717 51 K HN 0.037 nan 8.250 nan 0.000 0.442 52 L N 0.925 122.147 121.223 -0.002 0.000 2.056 52 L HA -0.128 4.199 4.340 -0.021 0.000 0.207 52 L C 2.021 178.890 176.870 -0.002 0.000 1.078 52 L CA 1.526 56.366 54.840 -0.000 0.000 0.749 52 L CB -0.507 41.554 42.059 0.003 0.000 0.901 52 L HN 0.142 nan 8.230 nan 0.000 0.433 53 L N -1.279 119.941 121.223 -0.005 0.000 2.056 53 L HA -0.196 4.131 4.340 -0.021 0.000 0.207 53 L C 2.247 179.111 176.870 -0.010 0.000 1.078 53 L CA 1.325 56.160 54.840 -0.008 0.000 0.749 53 L CB -0.395 41.656 42.059 -0.013 0.000 0.901 53 L HN 0.319 nan 8.230 nan 0.000 0.433 54 E N -0.647 119.547 120.200 -0.010 0.000 2.276 54 E HA -0.069 4.268 4.350 -0.021 0.000 0.193 54 E C 1.581 178.177 176.600 -0.007 0.000 0.983 54 E CA 0.424 56.818 56.400 -0.010 0.000 0.861 54 E CB 0.331 30.024 29.700 -0.011 0.000 0.817 54 E HN 0.507 nan 8.360 nan 0.000 0.485 55 E N 0.088 120.285 120.200 -0.005 0.000 2.447 55 E HA 0.024 4.361 4.350 -0.021 0.000 0.204 55 E C 0.805 177.404 176.600 -0.002 0.000 0.977 55 E CA 0.212 56.610 56.400 -0.004 0.000 0.950 55 E CB 0.636 30.334 29.700 -0.003 0.000 0.975 55 E HN -0.009 nan 8.360 nan 0.000 0.496 56 E N -0.248 119.951 120.200 -0.001 0.000 2.583 56 E HA 0.140 4.477 4.350 -0.021 0.000 0.213 56 E C 0.803 177.403 176.600 0.000 0.000 0.989 56 E CA 0.243 56.643 56.400 0.000 0.000 0.991 56 E CB 1.174 30.876 29.700 0.002 0.000 1.040 56 E HN 0.284 nan 8.360 nan 0.000 0.481 57 G N 1.509 110.308 108.800 -0.002 0.000 2.168 57 G HA2 -0.331 3.616 3.960 -0.021 0.000 0.257 57 G HA3 -0.331 3.616 3.960 -0.021 0.000 0.257 57 G C 0.533 175.431 174.900 -0.003 0.000 0.997 57 G CA 0.381 45.479 45.100 -0.003 0.000 0.708 57 G HN 0.330 nan 8.290 nan 0.000 0.520 58 C N 0.870 120.168 119.300 -0.002 0.000 2.653 58 C HA 0.285 4.733 4.460 -0.021 0.000 0.421 58 C C 1.706 176.691 174.990 -0.008 0.000 1.334 58 C CA 0.057 59.075 59.018 -0.002 0.000 1.885 58 C CB 0.531 28.272 27.740 0.002 0.000 2.645 58 C HN 0.531 nan 8.230 nan 0.000 0.601 59 D N 0.846 121.239 120.400 -0.013 0.000 2.249 59 D HA 0.150 4.778 4.640 -0.021 0.000 0.205 59 D C 0.381 176.673 176.300 -0.013 0.000 0.962 59 D CA 1.149 55.135 54.000 -0.024 0.000 0.860 59 D CB 0.513 41.282 40.800 -0.052 0.000 0.955 59 D HN 0.621 nan 8.370 nan 0.000 0.505 60 I N -0.177 120.390 120.570 -0.004 0.000 2.984 60 I HA 0.231 4.388 4.170 -0.021 0.000 0.303 60 I C -1.967 174.156 176.117 0.011 0.000 1.381 60 I CA -0.697 60.610 61.300 0.012 0.000 0.988 60 I CB 2.529 40.533 38.000 0.008 0.000 1.307 60 I HN -0.401 nan 8.210 nan 0.000 0.460 61 V N 5.895 125.817 119.914 0.013 0.000 2.876 61 V HA 0.520 4.628 4.120 -0.021 0.000 0.312 61 V C -0.534 175.561 176.094 0.000 0.000 1.085 61 V CA -0.589 61.715 62.300 0.007 0.000 0.945 61 V CB 2.156 33.981 31.823 0.003 0.000 1.017 61 V HN 0.625 nan 8.190 nan 0.000 0.428 62 M N 3.382 122.984 119.600 0.003 0.000 2.205 62 M HA 0.712 5.179 4.480 -0.021 0.000 0.344 62 M C -0.266 176.039 176.300 0.009 0.000 1.085 62 M CA -0.501 54.797 55.300 -0.004 0.000 1.001 62 M CB 1.876 34.482 32.600 0.010 0.000 1.626 62 M HN 0.728 nan 8.290 nan 0.000 0.442 63 A N 5.615 128.438 122.820 0.003 0.000 2.273 63 A HA 0.754 5.062 4.320 -0.021 0.000 0.315 63 A C -0.859 176.804 177.584 0.132 0.000 1.256 63 A CA -0.662 51.411 52.037 0.060 0.000 0.851 63 A CB 0.400 19.427 19.000 0.045 0.000 1.172 63 A HN 0.897 nan 8.150 nan 0.000 0.508 64 L N 3.007 124.314 121.223 0.142 0.000 2.287 64 L HA 0.776 5.103 4.340 -0.021 0.000 0.287 64 L C 0.555 177.508 176.870 0.139 0.000 1.022 64 L CA -0.389 54.543 54.840 0.154 0.000 0.814 64 L CB 1.700 43.807 42.059 0.081 0.000 1.217 64 L HN 0.788 nan 8.230 nan 0.000 0.420 65 G N 3.160 112.042 108.800 0.136 0.000 2.690 65 G HA2 0.680 4.628 3.960 -0.021 0.000 0.291 65 G HA3 0.680 4.628 3.960 -0.021 0.000 0.291 65 G C -1.643 173.082 174.900 -0.292 0.000 1.403 65 G CA -0.561 44.421 45.100 -0.198 0.000 0.864 65 G HN 0.461 nan 8.290 nan 0.000 0.480 66 M N 1.584 121.001 119.600 -0.305 0.000 2.060 66 M HA 0.389 4.856 4.480 -0.021 0.000 0.275 66 M C -2.841 173.308 176.300 -0.252 0.000 0.919 66 M CA -1.631 53.541 55.300 -0.214 0.000 0.970 66 M CB 2.206 34.794 32.600 -0.019 0.000 1.670 66 M HN 0.187 nan 8.290 nan 0.000 0.440 67 P HA 0.229 nan 4.420 nan 0.000 0.269 67 P C -0.041 177.204 177.300 -0.091 0.000 1.209 67 P CA -0.004 62.885 63.100 -0.352 0.000 0.776 67 P CB 0.737 32.149 31.700 -0.480 0.000 0.876 68 G N 1.346 110.154 108.800 0.013 0.000 2.543 68 G HA2 0.126 4.074 3.960 -0.021 0.000 0.290 68 G HA3 0.126 4.074 3.960 -0.021 0.000 0.290 68 G C 0.629 175.590 174.900 0.102 0.000 1.310 68 G CA -0.475 44.713 45.100 0.148 0.000 1.025 68 G HN 0.341 nan 8.290 nan 0.000 0.502 69 K N 0.161 120.624 120.400 0.105 0.000 1.963 69 K HA 0.080 4.387 4.320 -0.021 0.000 0.216 69 K C 1.753 178.401 176.600 0.081 0.000 1.045 69 K CA 0.979 57.320 56.287 0.091 0.000 0.954 69 K CB -0.601 31.943 32.500 0.073 0.000 0.732 69 K HN 0.578 nan 8.250 nan 0.000 0.442 70 A N 2.890 125.751 122.820 0.069 0.000 2.617 70 A HA -0.176 4.131 4.320 -0.021 0.000 0.232 70 A C 1.162 178.778 177.584 0.055 0.000 1.027 70 A CA 0.841 52.912 52.037 0.056 0.000 0.806 70 A CB 0.071 19.102 19.000 0.053 0.000 0.908 70 A HN 0.541 nan 8.150 nan 0.000 0.484 71 E N 1.918 122.146 120.200 0.046 0.000 2.347 71 E HA -0.183 4.155 4.350 -0.021 0.000 0.196 71 E C 1.243 177.866 176.600 0.040 0.000 1.008 71 E CA 1.306 57.733 56.400 0.045 0.000 0.852 71 E CB -0.195 29.526 29.700 0.034 0.000 0.783 71 E HN 0.656 nan 8.360 nan 0.000 0.505 72 K N 1.420 121.840 120.400 0.033 0.000 2.057 72 K HA -0.123 4.185 4.320 -0.021 0.000 0.207 72 K C 1.678 178.287 176.600 0.015 0.000 1.049 72 K CA 1.593 57.894 56.287 0.024 0.000 0.931 72 K CB -0.207 32.306 32.500 0.020 0.000 0.714 72 K HN 0.090 nan 8.250 nan 0.000 0.440 73 D N 0.342 120.749 120.400 0.012 0.000 2.149 73 D HA -0.167 4.460 4.640 -0.021 0.000 0.198 73 D C 1.579 177.884 176.300 0.007 0.000 0.990 73 D CA 1.100 55.087 54.000 -0.022 0.000 0.839 73 D CB -0.026 40.768 40.800 -0.010 0.000 0.948 73 D HN 0.258 nan 8.370 nan 0.000 0.460 74 K N 0.421 120.859 120.400 0.062 0.000 2.103 74 K HA -0.082 4.226 4.320 -0.021 0.000 0.207 74 K C 2.202 178.869 176.600 0.113 0.000 1.048 74 K CA 0.577 56.931 56.287 0.113 0.000 0.930 74 K CB 0.006 32.566 32.500 0.100 0.000 0.716 74 K HN 0.038 nan 8.250 nan 0.000 0.444 75 V N 0.841 120.804 119.914 0.081 0.000 2.323 75 V HA -0.279 3.829 4.120 -0.021 0.000 0.244 75 V C 2.440 178.594 176.094 0.100 0.000 1.041 75 V CA 1.436 63.800 62.300 0.107 0.000 1.025 75 V CB -0.439 31.425 31.823 0.069 0.000 0.656 75 V HN 0.417 nan 8.190 nan 0.000 0.451 76 C N 0.313 119.629 119.300 0.026 0.000 2.413 76 C HA -0.130 4.317 4.460 -0.021 0.000 0.276 76 C C 3.121 178.107 174.990 -0.008 0.000 1.248 76 C CA 0.904 59.907 59.018 -0.025 0.000 1.742 76 C CB -1.313 26.363 27.740 -0.107 0.000 2.017 76 C HN 0.638 nan 8.230 nan 0.000 0.481 77 A N -0.005 122.821 122.820 0.009 0.000 1.865 77 A HA -0.281 4.026 4.320 -0.021 0.000 0.217 77 A C 1.908 179.635 177.584 0.237 0.000 1.191 77 A CA 2.428 54.512 52.037 0.077 0.000 0.623 77 A CB -1.164 17.889 19.000 0.089 0.000 0.826 77 A HN 0.759 nan 8.150 nan 0.000 0.444 78 H N 0.333 119.473 119.070 0.118 0.000 2.352 78 H HA -0.132 4.421 4.556 -0.005 0.000 0.299 78 H C 1.869 177.241 175.328 0.073 0.000 1.097 78 H CA 2.208 58.316 56.048 0.101 0.000 1.311 78 H CB -0.224 29.580 29.762 0.071 0.000 1.377 78 H HN 0.673 nan 8.280 nan 0.000 0.504 79 E N -0.192 119.975 120.200 -0.056 0.000 2.072 79 E HA -0.094 4.243 4.350 -0.021 0.000 0.191 79 E C 2.453 179.014 176.600 -0.065 0.000 0.985 79 E CA 0.746 57.067 56.400 -0.132 0.000 0.801 79 E CB -0.158 29.511 29.700 -0.052 0.000 0.750 79 E HN 0.594 nan 8.360 nan 0.000 0.452 80 A N 1.291 124.124 122.820 0.022 0.000 1.902 80 A HA -0.173 4.134 4.320 -0.021 0.000 0.217 80 A C 2.366 180.008 177.584 0.097 0.000 1.181 80 A CA 1.626 53.712 52.037 0.082 0.000 0.623 80 A CB -0.482 18.609 19.000 0.153 0.000 0.818 80 A HN 0.121 nan 8.150 nan 0.000 0.443 81 S N -0.070 115.700 115.700 0.117 0.000 2.382 81 S HA -0.081 4.376 4.470 -0.021 0.000 0.228 81 S C 1.798 176.362 174.600 -0.060 0.000 1.027 81 S CA 1.330 59.528 58.200 -0.004 0.000 0.991 81 S CB -0.438 62.780 63.200 0.029 0.000 0.823 81 S HN 0.502 nan 8.310 nan 0.000 0.469 82 L N 0.934 122.095 121.223 -0.104 0.000 2.083 82 L HA -0.088 4.239 4.340 -0.021 0.000 0.209 82 L C 2.749 179.571 176.870 -0.079 0.000 1.083 82 L CA 1.228 55.994 54.840 -0.123 0.000 0.752 82 L CB -1.100 40.833 42.059 -0.209 0.000 0.899 82 L HN 0.431 nan 8.230 nan 0.000 0.433 83 G N 0.054 108.817 108.800 -0.061 0.000 2.418 83 G HA2 -0.207 3.740 3.960 -0.021 0.000 0.217 83 G HA3 -0.207 3.740 3.960 -0.021 0.000 0.217 83 G C 1.611 176.487 174.900 -0.039 0.000 1.158 83 G CA 0.465 45.540 45.100 -0.041 0.000 0.771 83 G HN 0.229 nan 8.290 nan 0.000 0.545 84 L N -0.685 120.512 121.223 -0.042 0.000 2.083 84 L HA -0.046 4.281 4.340 -0.021 0.000 0.209 84 L C 2.836 179.665 176.870 -0.068 0.000 1.083 84 L CA 1.144 55.950 54.840 -0.058 0.000 0.752 84 L CB -0.365 41.637 42.059 -0.095 0.000 0.899 84 L HN 0.234 nan 8.230 nan 0.000 0.433 85 M N 0.021 119.579 119.600 -0.070 0.000 2.117 85 M HA -0.175 4.292 4.480 -0.021 0.000 0.262 85 M C 2.104 178.367 176.300 -0.062 0.000 1.065 85 M CA 1.853 57.113 55.300 -0.067 0.000 1.114 85 M CB -0.325 32.241 32.600 -0.057 0.000 1.361 85 M HN 0.071 nan 8.290 nan 0.000 0.408 86 L N -0.978 120.213 121.223 -0.054 0.000 2.093 86 L HA -0.124 4.203 4.340 -0.021 0.000 0.208 86 L C 2.488 179.330 176.870 -0.047 0.000 1.085 86 L CA 1.017 55.828 54.840 -0.048 0.000 0.755 86 L CB -1.107 40.927 42.059 -0.042 0.000 0.904 86 L HN 0.375 nan 8.230 nan 0.000 0.435 87 A N -0.378 122.415 122.820 -0.045 0.000 1.933 87 A HA -0.250 4.057 4.320 -0.021 0.000 0.218 87 A C 2.233 179.786 177.584 -0.051 0.000 1.175 87 A CA 1.563 53.576 52.037 -0.041 0.000 0.628 87 A CB -0.401 18.579 19.000 -0.034 0.000 0.814 87 A HN 0.469 nan 8.150 nan 0.000 0.444 88 Q N -0.514 119.246 119.800 -0.066 0.000 2.046 88 Q HA -0.036 4.292 4.340 -0.021 0.000 0.200 88 Q C 2.046 177.989 176.000 -0.096 0.000 0.975 88 Q CA 1.379 57.127 55.803 -0.092 0.000 0.836 88 Q CB -0.293 28.372 28.738 -0.121 0.000 0.896 88 Q HN 0.675 nan 8.270 nan 0.000 0.428 89 L N -0.130 121.044 121.223 -0.082 0.000 2.191 89 L HA -0.142 4.185 4.340 -0.021 0.000 0.212 89 L C 2.209 179.045 176.870 -0.057 0.000 1.103 89 L CA 0.838 55.635 54.840 -0.072 0.000 0.769 89 L CB -0.231 41.792 42.059 -0.059 0.000 0.908 89 L HN 0.334 nan 8.230 nan 0.000 0.438 90 M N -1.150 118.421 119.600 -0.050 0.000 2.558 90 M HA -0.039 4.429 4.480 -0.021 0.000 0.255 90 M C 1.742 178.020 176.300 -0.038 0.000 1.113 90 M CA 1.370 56.647 55.300 -0.039 0.000 1.097 90 M CB -0.098 32.482 32.600 -0.033 0.000 1.426 90 M HN 0.332 nan 8.290 nan 0.000 0.488 91 T N -5.083 109.444 114.554 -0.046 0.000 2.975 91 T HA 0.233 4.571 4.350 -0.021 0.000 0.257 91 T C 0.498 175.169 174.700 -0.049 0.000 1.003 91 T CA -0.242 61.834 62.100 -0.041 0.000 0.932 91 T CB -0.238 68.607 68.868 -0.037 0.000 1.087 91 T HN 0.441 nan 8.240 nan 0.000 0.512 92 N N 1.132 119.791 118.700 -0.067 0.000 2.747 92 N HA -0.139 4.588 4.740 -0.021 0.000 0.249 92 N C -1.095 174.365 175.510 -0.084 0.000 1.107 92 N CA 0.496 53.498 53.050 -0.080 0.000 0.707 92 N CB -0.629 37.825 38.487 -0.055 0.000 1.054 92 N HN 0.573 nan 8.380 nan 0.000 0.555 93 K N 0.164 120.508 120.400 -0.092 0.000 2.422 93 K HA 0.350 4.657 4.320 -0.021 0.000 0.251 93 K C -0.727 175.821 176.600 -0.087 0.000 0.933 93 K CA -0.721 55.531 56.287 -0.059 0.000 0.798 93 K CB 1.640 34.125 32.500 -0.024 0.000 1.238 93 K HN 0.088 nan 8.250 nan 0.000 0.428 94 H N 2.046 121.092 119.070 -0.040 0.000 2.732 94 H HA 0.238 4.783 4.556 -0.017 0.000 0.351 94 H C -0.304 174.994 175.328 -0.050 0.000 1.090 94 H CA 0.451 56.472 56.048 -0.044 0.000 1.431 94 H CB 0.844 30.582 29.762 -0.040 0.000 1.447 94 H HN 0.337 nan 8.280 nan 0.000 0.582 95 I N 4.897 125.503 120.570 0.061 0.000 2.448 95 I HA 0.054 4.211 4.170 -0.021 0.000 0.281 95 I C -0.291 175.805 176.117 -0.035 0.000 1.027 95 I CA -0.637 60.661 61.300 -0.002 0.000 1.111 95 I CB 1.342 39.319 38.000 -0.038 0.000 1.236 95 I HN 0.282 nan 8.210 nan 0.000 0.452 96 I N 5.893 126.429 120.570 -0.057 0.000 2.421 96 I HA 0.087 4.245 4.170 -0.021 0.000 0.291 96 I C 0.746 176.731 176.117 -0.221 0.000 1.089 96 I CA 0.241 61.449 61.300 -0.153 0.000 1.354 96 I CB 0.331 38.245 38.000 -0.145 0.000 1.413 96 I HN 0.660 nan 8.210 nan 0.000 0.513 97 E N 6.336 126.354 120.200 -0.303 0.000 2.223 97 E HA 0.287 4.624 4.350 -0.021 0.000 0.282 97 E C -1.062 175.330 176.600 -0.347 0.000 1.046 97 E CA -0.324 55.846 56.400 -0.384 0.000 0.857 97 E CB 0.905 30.287 29.700 -0.531 0.000 1.055 97 E HN 0.384 nan 8.360 nan 0.000 0.409 98 V N 7.461 127.292 119.914 -0.138 0.000 2.235 98 V HA 0.302 4.409 4.120 -0.021 0.000 0.266 98 V C -0.503 175.796 176.094 0.342 0.000 1.055 98 V CA -0.460 61.884 62.300 0.074 0.000 0.844 98 V CB -0.365 31.520 31.823 0.104 0.000 1.097 98 V HN 0.618 nan 8.190 nan 0.000 0.453 99 F N 2.071 122.039 119.950 0.030 0.000 2.450 99 F HA 0.705 5.217 4.527 -0.025 0.000 0.332 99 F C -0.031 175.799 175.800 0.051 0.000 1.093 99 F CA -1.232 56.770 58.000 0.003 0.000 1.003 99 F CB 2.481 41.470 39.000 -0.018 0.000 1.151 99 F HN 0.099 nan 8.300 nan 0.000 0.474 100 V N 2.619 122.627 119.914 0.156 0.000 2.488 100 V HA 0.197 4.305 4.120 -0.021 0.000 0.293 100 V C -0.813 175.326 176.094 0.074 0.000 1.027 100 V CA -0.866 61.525 62.300 0.151 0.000 0.862 100 V CB 1.276 33.151 31.823 0.087 0.000 1.008 100 V HN 0.626 nan 8.190 nan 0.000 0.428 101 H N 2.149 121.279 119.070 0.099 0.000 2.582 101 H HA 0.277 4.819 4.556 -0.023 0.000 0.345 101 H C 1.170 176.551 175.328 0.087 0.000 1.104 101 H CA -0.247 55.850 56.048 0.082 0.000 1.390 101 H CB 1.131 30.949 29.762 0.093 0.000 1.461 101 H HN 0.624 nan 8.280 nan 0.000 0.551 102 E N 1.650 121.953 120.200 0.172 0.000 2.204 102 E HA -0.166 4.171 4.350 -0.021 0.000 0.195 102 E C 0.611 177.300 176.600 0.149 0.000 0.990 102 E CA 1.008 57.489 56.400 0.136 0.000 0.821 102 E CB 0.143 29.904 29.700 0.102 0.000 0.750 102 E HN 0.638 nan 8.360 nan 0.000 0.477 103 D N 1.133 121.634 120.400 0.168 0.000 2.309 103 D HA -0.143 4.484 4.640 -0.021 0.000 0.212 103 D C 1.357 177.742 176.300 0.142 0.000 0.968 103 D CA 0.845 54.925 54.000 0.134 0.000 0.882 103 D CB -0.148 40.722 40.800 0.117 0.000 0.918 103 D HN 0.366 nan 8.370 nan 0.000 0.503 104 E N 0.143 120.458 120.200 0.191 0.000 2.216 104 E HA 0.122 4.459 4.350 -0.021 0.000 0.192 104 E C 0.789 177.562 176.600 0.289 0.000 0.988 104 E CA 0.306 56.855 56.400 0.248 0.000 0.834 104 E CB 0.289 30.168 29.700 0.299 0.000 0.772 104 E HN 0.150 nan 8.360 nan 0.000 0.479 105 A N 0.929 123.885 122.820 0.226 0.000 2.282 105 A HA 0.286 4.593 4.320 -0.021 0.000 0.319 105 A C 0.412 178.082 177.584 0.144 0.000 1.121 105 A CA -0.436 51.730 52.037 0.216 0.000 0.836 105 A CB 0.851 19.960 19.000 0.181 0.000 1.146 105 A HN -0.036 nan 8.150 nan 0.000 0.494 106 K N -0.287 120.186 120.400 0.121 0.000 2.367 106 K HA 0.150 4.457 4.320 -0.021 0.000 0.194 106 K C -0.904 175.733 176.600 0.062 0.000 1.027 106 K CA 0.879 57.211 56.287 0.075 0.000 1.075 106 K CB 0.195 32.727 32.500 0.052 0.000 0.845 106 K HN 0.902 nan 8.250 nan 0.000 0.529 107 D N -2.372 118.073 120.400 0.074 0.000 2.725 107 D HA 0.070 4.697 4.640 -0.021 0.000 0.292 107 D C -0.387 175.956 176.300 0.071 0.000 1.288 107 D CA -0.664 53.371 54.000 0.059 0.000 0.784 107 D CB 0.259 41.084 40.800 0.042 0.000 1.308 107 D HN -0.343 nan 8.370 nan 0.000 0.429 108 D N -0.591 119.843 120.400 0.057 0.000 2.144 108 D HA -0.096 4.532 4.640 -0.021 0.000 0.200 108 D C 1.538 177.883 176.300 0.075 0.000 0.978 108 D CA 0.889 54.925 54.000 0.059 0.000 0.833 108 D CB 0.126 40.950 40.800 0.040 0.000 0.961 108 D HN 0.228 nan 8.370 nan 0.000 0.470 109 K N 0.670 121.111 120.400 0.067 0.000 2.032 109 K HA -0.174 4.133 4.320 -0.021 0.000 0.209 109 K C 2.017 178.694 176.600 0.128 0.000 1.048 109 K CA 0.982 57.316 56.287 0.078 0.000 0.927 109 K CB -0.214 32.314 32.500 0.046 0.000 0.712 109 K HN 0.287 nan 8.250 nan 0.000 0.441 110 E N 0.466 120.738 120.200 0.120 0.000 2.106 110 E HA -0.169 4.168 4.350 -0.021 0.000 0.192 110 E C 2.074 178.821 176.600 0.244 0.000 0.984 110 E CA 0.554 57.064 56.400 0.184 0.000 0.806 110 E CB -0.017 29.773 29.700 0.150 0.000 0.750 110 E HN 0.073 nan 8.360 nan 0.000 0.458 111 L N 1.822 123.146 121.223 0.167 0.000 2.046 111 L HA -0.193 4.135 4.340 -0.021 0.000 0.208 111 L C 2.054 178.993 176.870 0.115 0.000 1.077 111 L CA 2.258 57.179 54.840 0.136 0.000 0.747 111 L CB -0.579 41.540 42.059 0.100 0.000 0.896 111 L HN 0.231 nan 8.230 nan 0.000 0.432 112 D N -1.554 118.916 120.400 0.118 0.000 2.117 112 D HA -0.297 4.331 4.640 -0.021 0.000 0.197 112 D C 2.018 178.380 176.300 0.103 0.000 0.987 112 D CA 1.481 55.535 54.000 0.090 0.000 0.829 112 D CB -0.347 40.505 40.800 0.087 0.000 0.961 112 D HN 0.568 nan 8.370 nan 0.000 0.460 113 W N 1.661 122.956 121.300 -0.007 0.000 2.354 113 W HA -0.152 4.495 4.660 -0.021 0.000 0.315 113 W C 2.252 178.738 176.519 -0.055 0.000 1.206 113 W CA 0.989 58.323 57.345 -0.019 0.000 1.290 113 W CB -0.657 28.801 29.460 -0.002 0.000 1.152 113 W HN -0.049 nan 8.180 nan 0.000 0.489 114 L N 1.237 122.534 121.223 0.124 0.000 2.012 114 L HA -0.183 4.144 4.340 -0.021 0.000 0.210 114 L C 2.205 178.905 176.870 -0.283 0.000 1.073 114 L CA 2.686 57.413 54.840 -0.188 0.000 0.748 114 L CB -1.678 40.354 42.059 -0.044 0.000 0.891 114 L HN 0.199 nan 8.230 nan 0.000 0.431 115 A N -0.039 122.703 122.820 -0.129 0.000 1.877 115 A HA -0.238 4.070 4.320 -0.021 0.000 0.216 115 A C 2.287 179.788 177.584 -0.139 0.000 1.186 115 A CA 1.811 53.793 52.037 -0.092 0.000 0.620 115 A CB -0.403 18.583 19.000 -0.023 0.000 0.822 115 A HN 0.478 nan 8.150 nan 0.000 0.443 116 K N -0.981 119.312 120.400 -0.179 0.000 2.057 116 K HA -0.152 4.155 4.320 -0.021 0.000 0.207 116 K C 2.340 178.771 176.600 -0.282 0.000 1.049 116 K CA 1.540 57.713 56.287 -0.190 0.000 0.931 116 K CB -0.135 32.264 32.500 -0.169 0.000 0.714 116 K HN 0.358 nan 8.250 nan 0.000 0.440 117 R N 1.569 121.770 120.500 -0.500 0.000 2.075 117 R HA -0.104 4.223 4.340 -0.021 0.000 0.232 117 R C 2.122 178.202 176.300 -0.366 0.000 1.126 117 R CA 1.528 57.286 56.100 -0.569 0.000 0.963 117 R CB -0.179 29.458 30.300 -1.105 0.000 0.858 117 R HN 0.012 nan 8.270 nan 0.000 0.435 118 R N -0.339 119.971 120.500 -0.316 0.000 2.092 118 R HA 0.032 4.359 4.340 -0.021 0.000 0.231 118 R C 2.013 178.263 176.300 -0.085 0.000 1.119 118 R CA 1.449 57.432 56.100 -0.196 0.000 0.970 118 R CB -0.401 29.828 30.300 -0.118 0.000 0.864 118 R HN 0.310 nan 8.270 nan 0.000 0.440 119 A N 0.885 123.671 122.820 -0.057 0.000 1.877 119 A HA -0.240 4.067 4.320 -0.021 0.000 0.216 119 A C 2.075 179.652 177.584 -0.012 0.000 1.186 119 A CA 1.756 53.797 52.037 0.007 0.000 0.620 119 A CB -0.739 18.253 19.000 -0.014 0.000 0.822 119 A HN 0.625 nan 8.150 nan 0.000 0.443 120 E N -0.065 120.089 120.200 -0.077 0.000 2.077 120 E HA -0.241 4.097 4.350 -0.021 0.000 0.193 120 E C 1.869 178.426 176.600 -0.072 0.000 0.989 120 E CA 1.447 57.798 56.400 -0.081 0.000 0.800 120 E CB -0.220 29.410 29.700 -0.117 0.000 0.746 120 E HN 0.725 nan 8.360 nan 0.000 0.452 121 E N -0.527 119.610 120.200 -0.105 0.000 2.110 121 E HA -0.184 4.153 4.350 -0.021 0.000 0.193 121 E C 2.109 178.669 176.600 -0.067 0.000 0.988 121 E CA 0.806 57.143 56.400 -0.104 0.000 0.804 121 E CB -0.113 29.483 29.700 -0.173 0.000 0.745 121 E HN 0.440 nan 8.360 nan 0.000 0.458 122 H N -0.240 118.825 119.070 -0.009 0.000 2.502 122 H HA 0.107 4.651 4.556 -0.019 0.000 0.283 122 H C 1.918 177.245 175.328 -0.001 0.000 1.015 122 H CA 0.936 56.989 56.048 0.008 0.000 1.298 122 H CB 0.094 29.857 29.762 0.001 0.000 1.411 122 H HN 0.159 nan 8.280 nan 0.000 0.556 123 A N 0.822 123.693 122.820 0.086 0.000 1.969 123 A HA -0.126 4.182 4.320 -0.021 0.000 0.218 123 A C 2.243 179.821 177.584 -0.010 0.000 1.169 123 A CA 1.188 53.243 52.037 0.031 0.000 0.635 123 A CB -0.126 18.869 19.000 -0.009 0.000 0.810 123 A HN 0.416 nan 8.150 nan 0.000 0.445 124 E N -0.104 120.065 120.200 -0.051 0.000 2.107 124 E HA -0.127 4.210 4.350 -0.021 0.000 0.191 124 E C 1.510 177.988 176.600 -0.203 0.000 0.982 124 E CA 0.758 57.030 56.400 -0.214 0.000 0.809 124 E CB -0.163 29.454 29.700 -0.138 0.000 0.756 124 E HN 0.509 nan 8.360 nan 0.000 0.459 125 N N 0.659 119.416 118.700 0.095 0.000 2.166 125 N HA -0.116 4.611 4.740 -0.021 0.000 0.186 125 N C 1.933 177.516 175.510 0.122 0.000 1.019 125 N CA 0.706 53.896 53.050 0.233 0.000 0.856 125 N CB -0.148 38.508 38.487 0.282 0.000 0.993 125 N HN 0.005 nan 8.380 nan 0.000 0.426 126 V N 0.903 120.861 119.914 0.074 0.000 2.343 126 V HA -0.244 3.864 4.120 -0.021 0.000 0.247 126 V C 2.084 178.218 176.094 0.067 0.000 1.051 126 V CA 1.433 63.761 62.300 0.047 0.000 1.036 126 V CB -0.710 31.145 31.823 0.053 0.000 0.654 126 V HN 0.272 nan 8.190 nan 0.000 0.451 127 Y N 0.443 120.705 120.300 -0.063 0.000 2.070 127 Y HA -0.319 4.219 4.550 -0.021 0.000 0.280 127 Y C 2.430 178.388 175.900 0.097 0.000 1.148 127 Y CA 1.879 59.973 58.100 -0.010 0.000 1.125 127 Y CB -0.740 37.552 38.460 -0.280 0.000 0.975 127 Y HN 0.321 nan 8.280 nan 0.000 0.492 128 Y N 0.090 120.399 120.300 0.015 0.000 2.165 128 Y HA -0.247 4.290 4.550 -0.022 0.000 0.286 128 Y C 2.556 178.403 175.900 -0.088 0.000 1.155 128 Y CA 1.441 59.502 58.100 -0.066 0.000 1.164 128 Y CB -1.160 37.399 38.460 0.164 0.000 0.978 128 Y HN 0.183 nan 8.280 nan 0.000 0.513 129 L N -1.423 119.838 121.223 0.063 0.000 2.083 129 L HA -0.223 4.104 4.340 -0.021 0.000 0.209 129 L C 2.085 178.872 176.870 -0.138 0.000 1.083 129 L CA 0.764 55.570 54.840 -0.057 0.000 0.752 129 L CB -0.489 41.489 42.059 -0.134 0.000 0.899 129 L HN 0.212 nan 8.230 nan 0.000 0.433 130 L N -1.757 119.338 121.223 -0.212 0.000 2.131 130 L HA -0.071 4.257 4.340 -0.021 0.000 0.206 130 L C 1.747 178.178 176.870 -0.732 0.000 1.087 130 L CA 1.941 56.480 54.840 -0.503 0.000 0.767 130 L CB -0.354 41.306 42.059 -0.665 0.000 0.917 130 L HN 0.092 nan 8.230 nan 0.000 0.441 131 F N -2.738 117.054 119.950 -0.263 0.000 2.699 131 F HA 0.286 4.801 4.527 -0.020 0.000 0.295 131 F C 1.295 176.990 175.800 -0.175 0.000 1.052 131 F CA -0.173 57.682 58.000 -0.241 0.000 1.239 131 F CB 0.253 39.046 39.000 -0.345 0.000 1.018 131 F HN -0.324 nan 8.300 nan 0.000 0.627 132 K N 1.819 122.222 120.400 0.006 0.000 3.163 132 K HA 0.311 4.618 4.320 -0.021 0.000 0.186 132 K C -2.171 174.491 176.600 0.103 0.000 1.111 132 K CA -1.956 54.379 56.287 0.080 0.000 0.918 132 K CB 0.201 32.785 32.500 0.139 0.000 1.059 132 K HN -0.052 nan 8.250 nan 0.000 0.558 133 P HA -0.185 nan 4.420 nan 0.000 0.218 133 P C 0.509 177.826 177.300 0.028 0.000 1.146 133 P CA 1.223 64.341 63.100 0.031 0.000 0.813 133 P CB 0.458 32.155 31.700 -0.004 0.000 0.778 134 E N -1.232 118.991 120.200 0.039 0.000 2.150 134 E HA -0.202 4.135 4.350 -0.021 0.000 0.193 134 E C 2.135 178.745 176.600 0.015 0.000 0.985 134 E CA 0.730 57.144 56.400 0.023 0.000 0.814 134 E CB -0.689 29.032 29.700 0.036 0.000 0.752 134 E HN 0.282 nan 8.360 nan 0.000 0.466 135 Y N 1.876 122.124 120.300 -0.085 0.000 2.097 135 Y HA -0.231 4.306 4.550 -0.022 0.000 0.282 135 Y C 1.920 177.714 175.900 -0.177 0.000 1.152 135 Y CA 1.463 59.462 58.100 -0.169 0.000 1.136 135 Y CB -0.357 37.899 38.460 -0.339 0.000 0.975 135 Y HN -0.070 nan 8.280 nan 0.000 0.498 136 L N -0.810 120.259 121.223 -0.256 0.000 2.081 136 L HA -0.299 4.028 4.340 -0.021 0.000 0.212 136 L C 2.319 179.037 176.870 -0.252 0.000 1.080 136 L CA 1.973 56.643 54.840 -0.283 0.000 0.754 136 L CB -1.134 40.884 42.059 -0.069 0.000 0.893 136 L HN 0.225 nan 8.230 nan 0.000 0.433 137 T N -1.032 113.422 114.554 -0.166 0.000 2.821 137 T HA -0.205 4.132 4.350 -0.021 0.000 0.267 137 T C 2.019 176.626 174.700 -0.156 0.000 1.046 137 T CA 1.160 63.187 62.100 -0.122 0.000 1.139 137 T CB -0.201 68.624 68.868 -0.070 0.000 0.871 137 T HN 0.272 nan 8.240 nan 0.000 0.454 138 R N 0.384 120.756 120.500 -0.214 0.000 2.152 138 R HA 0.027 4.355 4.340 -0.021 0.000 0.232 138 R C 1.444 177.594 176.300 -0.249 0.000 1.117 138 R CA 1.022 57.000 56.100 -0.204 0.000 0.981 138 R CB -0.054 30.124 30.300 -0.203 0.000 0.870 138 R HN 0.248 nan 8.270 nan 0.000 0.451 139 M N 0.376 119.756 119.600 -0.366 0.000 2.453 139 M HA 0.235 4.702 4.480 -0.021 0.000 0.239 139 M C 0.100 176.293 176.300 -0.177 0.000 1.151 139 M CA -0.232 54.886 55.300 -0.304 0.000 0.989 139 M CB 0.300 32.626 32.600 -0.458 0.000 1.548 139 M HN 0.027 nan 8.290 nan 0.000 0.479 140 A N 0.595 123.328 122.820 -0.144 0.000 2.548 140 A HA 0.407 4.714 4.320 -0.021 0.000 0.247 140 A C 1.497 179.043 177.584 -0.062 0.000 1.067 140 A CA 1.011 52.995 52.037 -0.087 0.000 0.757 140 A CB -0.585 18.373 19.000 -0.070 0.000 0.996 140 A HN 0.906 nan 8.150 nan 0.000 0.504 141 G N 2.160 110.934 108.800 -0.043 0.000 2.162 141 G HA2 -0.244 3.703 3.960 -0.021 0.000 0.260 141 G HA3 -0.244 3.703 3.960 -0.021 0.000 0.260 141 G C 0.775 175.659 174.900 -0.026 0.000 0.976 141 G CA 0.603 45.687 45.100 -0.028 0.000 0.655 141 G HN 0.707 nan 8.290 nan 0.000 0.533 142 K N 0.587 120.965 120.400 -0.037 0.000 2.487 142 K HA 0.262 4.569 4.320 -0.021 0.000 0.192 142 K C 1.677 178.271 176.600 -0.009 0.000 1.027 142 K CA 0.714 56.984 56.287 -0.028 0.000 1.054 142 K CB -0.238 32.234 32.500 -0.047 0.000 0.824 142 K HN 1.518 nan 8.250 nan 0.000 0.510 143 G N 2.317 111.115 108.800 -0.003 0.000 2.333 143 G HA2 -0.255 3.693 3.960 -0.021 0.000 0.296 143 G HA3 -0.255 3.693 3.960 -0.021 0.000 0.296 143 G C -0.126 174.787 174.900 0.021 0.000 1.059 143 G CA -0.028 45.079 45.100 0.012 0.000 1.050 143 G HN 0.208 nan 8.290 nan 0.000 0.508 144 L N 0.003 121.237 121.223 0.018 0.000 2.375 144 L HA 0.676 5.004 4.340 -0.021 0.000 0.271 144 L C 0.928 177.819 176.870 0.035 0.000 1.107 144 L CA -0.780 54.077 54.840 0.028 0.000 0.806 144 L CB 0.826 42.900 42.059 0.024 0.000 1.146 144 L HN 0.212 nan 8.230 nan 0.000 0.447 145 R N 1.627 122.148 120.500 0.035 0.000 2.888 145 R HA 0.546 4.873 4.340 -0.021 0.000 0.266 145 R C -1.344 174.937 176.300 -0.033 0.000 1.020 145 R CA -1.098 55.020 56.100 0.030 0.000 0.963 145 R CB 1.953 32.301 30.300 0.080 0.000 1.197 145 R HN 0.441 nan 8.270 nan 0.000 0.481 146 Q N -0.293 119.451 119.800 -0.094 0.000 2.320 146 Q HA 0.588 4.915 4.340 -0.021 0.000 0.268 146 Q C 0.319 176.219 176.000 -0.166 0.000 1.023 146 Q CA 0.207 55.871 55.803 -0.230 0.000 0.744 146 Q CB 2.097 30.463 28.738 -0.619 0.000 1.246 146 Q HN 0.951 nan 8.270 nan 0.000 0.462 147 G N 1.337 110.022 108.800 -0.193 0.000 1.819 147 G HA2 -0.193 3.754 3.960 -0.021 0.000 0.217 147 G HA3 -0.193 3.754 3.960 -0.021 0.000 0.217 147 G C -0.785 173.982 174.900 -0.221 0.000 1.982 147 G CA -0.803 44.109 45.100 -0.312 0.000 1.468 147 G HN 0.346 nan 8.290 nan 0.000 0.474 148 F N 3.819 123.839 119.950 0.115 0.000 2.375 148 F HA 0.519 5.033 4.527 -0.022 0.000 0.313 148 F C 1.353 177.228 175.800 0.124 0.000 1.176 148 F CA -0.141 57.972 58.000 0.188 0.000 1.142 148 F CB 0.401 39.493 39.000 0.153 0.000 1.275 148 F HN 0.651 nan 8.300 nan 0.000 0.544 149 E N 0.274 120.687 120.200 0.355 0.000 2.492 149 E HA -0.063 4.275 4.350 -0.021 0.000 0.266 149 E C -0.903 175.788 176.600 0.151 0.000 1.047 149 E CA -0.424 56.099 56.400 0.205 0.000 0.968 149 E CB 0.152 29.950 29.700 0.164 0.000 0.960 149 E HN 0.360 nan 8.360 nan 0.000 0.452 150 D N 0.807 121.270 120.400 0.105 0.000 2.378 150 D HA 0.073 4.701 4.640 -0.021 0.000 0.238 150 D C 0.618 176.959 176.300 0.069 0.000 1.180 150 D CA 0.504 54.551 54.000 0.078 0.000 0.895 150 D CB 1.183 42.019 40.800 0.060 0.000 1.192 150 D HN 0.618 nan 8.370 nan 0.000 0.438 151 A N 0.938 123.791 122.820 0.056 0.000 1.956 151 A HA 0.416 4.723 4.320 -0.021 0.000 0.212 151 A C 1.115 178.718 177.584 0.030 0.000 1.188 151 A CA 1.277 53.340 52.037 0.042 0.000 0.675 151 A CB -0.460 18.564 19.000 0.039 0.000 0.845 151 A HN 0.880 nan 8.150 nan 0.000 0.455 152 G N -0.599 108.218 108.800 0.027 0.000 2.730 152 G HA2 0.001 3.949 3.960 -0.021 0.000 0.686 152 G HA3 0.001 3.949 3.960 -0.021 0.000 0.686 152 G C -2.365 172.541 174.900 0.011 0.000 1.343 152 G CA -0.386 44.725 45.100 0.018 0.000 0.826 152 G HN 0.497 nan 8.290 nan 0.000 0.582 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P CA 0.000 63.101 63.100 0.001 0.000 0.800 153 P CB 0.000 31.698 31.700 -0.004 0.000 0.726