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 1oj6_1_C DATA FIRST_RESID 4 DATA SEQUENCE PEPELIRQSW RAVSRSPLEH GTVLFARLFA LEPDLLPLFQ YNGRQFSSPE DATA SEQUENCE DSLSSPEFLD HIRKVMLVID AAVTNVEDLS SLEEYLASLG RKHRAVGVKL DATA SEQUENCE SSFSTVGESL LYMLEKSLGP AFTPATRAAW SQLYGAVVQA MSRGWDGE 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.230 177.300 -0.117 0.000 1.155 4 P CA 0.000 63.030 63.100 -0.116 0.000 0.800 4 P CB 0.000 31.603 31.700 -0.162 0.000 0.726 5 E N 1.803 121.941 120.200 -0.103 0.000 2.603 5 E HA 0.012 4.363 4.350 0.001 0.000 0.242 5 E C -1.554 174.982 176.600 -0.107 0.000 1.083 5 E CA -0.603 55.746 56.400 -0.086 0.000 0.950 5 E CB 0.288 29.948 29.700 -0.066 0.000 0.952 5 E HN 0.106 nan 8.360 nan 0.000 0.498 6 P HA -0.224 nan 4.420 nan 0.000 0.215 6 P C 0.827 178.085 177.300 -0.071 0.000 1.163 6 P CA 1.108 64.152 63.100 -0.093 0.000 0.894 6 P CB 0.235 31.898 31.700 -0.063 0.000 0.791 7 E N -0.446 119.731 120.200 -0.039 0.000 2.077 7 E HA -0.146 4.204 4.350 0.001 0.000 0.193 7 E C 1.963 178.566 176.600 0.004 0.000 0.989 7 E CA 1.156 57.550 56.400 -0.010 0.000 0.800 7 E CB -1.210 28.489 29.700 -0.002 0.000 0.746 7 E HN 0.132 nan 8.360 nan 0.000 0.452 8 L N -0.075 121.139 121.223 -0.014 0.000 2.042 8 L HA -0.205 4.135 4.340 0.001 0.000 0.210 8 L C 2.245 179.135 176.870 0.034 0.000 1.076 8 L CA 0.681 55.530 54.840 0.015 0.000 0.749 8 L CB -0.429 41.622 42.059 -0.014 0.000 0.893 8 L HN 0.215 nan 8.230 nan 0.000 0.432 9 I N -0.162 120.338 120.570 -0.117 0.000 2.163 9 I HA -0.240 3.931 4.170 0.001 0.000 0.240 9 I C 2.718 178.856 176.117 0.034 0.000 1.081 9 I CA 1.489 62.625 61.300 -0.273 0.000 1.353 9 I CB -1.112 36.552 38.000 -0.561 0.000 1.054 9 I HN 0.248 nan 8.210 nan 0.000 0.407 10 R N 0.655 121.170 120.500 0.024 0.000 2.083 10 R HA -0.235 4.105 4.340 0.001 0.000 0.237 10 R C 2.300 178.719 176.300 0.197 0.000 1.137 10 R CA 1.931 58.107 56.100 0.127 0.000 0.951 10 R CB -0.461 29.879 30.300 0.066 0.000 0.851 10 R HN 0.620 nan 8.270 nan 0.000 0.434 11 Q N 0.420 120.309 119.800 0.149 0.000 2.119 11 Q HA -0.118 4.222 4.340 0.001 0.000 0.201 11 Q C 1.878 177.995 176.000 0.194 0.000 0.972 11 Q CA 1.958 57.847 55.803 0.143 0.000 0.847 11 Q CB -0.182 28.615 28.738 0.099 0.000 0.903 11 Q HN 0.280 nan 8.270 nan 0.000 0.433 12 S N -0.085 115.793 115.700 0.296 0.000 2.387 12 S HA -0.153 4.317 4.470 0.001 0.000 0.226 12 S C 1.640 176.469 174.600 0.382 0.000 1.026 12 S CA 0.528 58.943 58.200 0.358 0.000 0.972 12 S CB -1.244 62.298 63.200 0.569 0.000 0.814 12 S HN 0.644 nan 8.310 nan 0.000 0.477 13 W N 2.868 124.354 121.300 0.310 0.000 2.350 13 W HA -0.089 4.571 4.660 0.000 0.000 0.289 13 W C 2.168 178.739 176.519 0.088 0.000 1.215 13 W CA 1.059 58.554 57.345 0.250 0.000 1.236 13 W CB -0.101 29.555 29.460 0.327 0.000 1.130 13 W HN 0.339 nan 8.180 nan 0.000 0.541 14 R N 0.102 120.661 120.500 0.099 0.000 2.193 14 R HA -0.123 4.218 4.340 0.001 0.000 0.229 14 R C 2.346 178.566 176.300 -0.132 0.000 1.110 14 R CA 1.187 57.257 56.100 -0.050 0.000 0.988 14 R CB -0.614 29.705 30.300 0.032 0.000 0.871 14 R HN 0.099 nan 8.270 nan 0.000 0.458 15 A N 0.632 123.382 122.820 -0.118 0.000 2.015 15 A HA -0.077 4.244 4.320 0.001 0.000 0.219 15 A C 2.092 179.467 177.584 -0.348 0.000 1.163 15 A CA 1.415 53.352 52.037 -0.166 0.000 0.646 15 A CB -0.007 18.918 19.000 -0.125 0.000 0.806 15 A HN 0.215 nan 8.150 nan 0.000 0.448 16 V N -4.447 115.140 119.914 -0.545 0.000 3.523 16 V HA 0.098 4.218 4.120 0.001 0.000 0.255 16 V C 2.055 177.775 176.094 -0.623 0.000 1.226 16 V CA 1.102 62.904 62.300 -0.830 0.000 1.092 16 V CB -0.343 30.888 31.823 -0.988 0.000 0.817 16 V HN 0.259 nan 8.190 nan 0.000 0.458 17 S N 1.549 116.786 115.700 -0.770 0.000 2.383 17 S HA -0.218 4.252 4.470 0.001 0.000 0.229 17 S C 2.152 176.590 174.600 -0.271 0.000 1.030 17 S CA 2.357 60.178 58.200 -0.632 0.000 1.002 17 S CB -0.301 62.575 63.200 -0.540 0.000 0.829 17 S HN 0.819 nan 8.310 nan 0.000 0.467 18 R N 1.030 121.416 120.500 -0.190 0.000 2.112 18 R HA -0.063 4.277 4.340 0.001 0.000 0.242 18 R C 0.498 176.762 176.300 -0.060 0.000 1.137 18 R CA 1.729 57.776 56.100 -0.090 0.000 0.944 18 R CB -0.766 29.501 30.300 -0.055 0.000 0.857 18 R HN 0.283 nan 8.270 nan 0.000 0.435 19 S N 1.359 117.046 115.700 -0.022 0.000 2.252 19 S HA 0.285 4.755 4.470 0.001 0.000 0.180 19 S C -2.264 172.339 174.600 0.004 0.000 1.534 19 S CA -1.368 56.821 58.200 -0.019 0.000 1.141 19 S CB 1.844 65.006 63.200 -0.063 0.000 1.122 19 S HN 0.012 nan 8.310 nan 0.000 0.475 20 P HA -0.153 nan 4.420 nan 0.000 0.214 20 P C 1.624 178.923 177.300 -0.000 0.000 1.163 20 P CA 0.505 63.589 63.100 -0.026 0.000 0.889 20 P CB 0.134 31.827 31.700 -0.011 0.000 0.790 21 L N -0.046 121.162 121.223 -0.025 0.000 2.017 21 L HA -0.179 4.161 4.340 0.001 0.000 0.208 21 L C 2.344 179.183 176.870 -0.051 0.000 1.073 21 L CA 2.004 56.824 54.840 -0.034 0.000 0.745 21 L CB -1.394 40.640 42.059 -0.043 0.000 0.894 21 L HN -0.134 nan 8.230 nan 0.000 0.432 22 E N -1.246 118.888 120.200 -0.109 0.000 2.085 22 E HA -0.247 4.103 4.350 0.001 0.000 0.194 22 E C 2.208 178.679 176.600 -0.216 0.000 0.994 22 E CA 1.705 57.991 56.400 -0.190 0.000 0.801 22 E CB -0.208 29.309 29.700 -0.304 0.000 0.743 22 E HN 0.603 nan 8.360 nan 0.000 0.453 23 H N -1.262 117.761 119.070 -0.079 0.000 2.428 23 H HA 0.070 4.626 4.556 0.000 0.000 0.296 23 H C 1.943 177.245 175.328 -0.043 0.000 1.062 23 H CA 1.193 57.182 56.048 -0.098 0.000 1.350 23 H CB -0.371 29.293 29.762 -0.164 0.000 1.403 23 H HN 0.376 nan 8.280 nan 0.000 0.533 24 G N 0.581 109.443 108.800 0.103 0.000 2.422 24 G HA2 -0.257 3.704 3.960 0.001 0.000 0.218 24 G HA3 -0.257 3.704 3.960 0.001 0.000 0.218 24 G C 1.964 176.981 174.900 0.196 0.000 1.140 24 G CA 1.542 46.732 45.100 0.150 0.000 0.775 24 G HN 0.525 nan 8.290 nan 0.000 0.545 25 T N -1.256 113.359 114.554 0.102 0.000 2.904 25 T HA -0.013 4.337 4.350 0.001 0.000 0.267 25 T C 2.264 177.044 174.700 0.134 0.000 1.059 25 T CA 1.175 63.349 62.100 0.124 0.000 1.137 25 T CB -0.225 68.678 68.868 0.057 0.000 0.879 25 T HN -0.001 nan 8.240 nan 0.000 0.467 26 V N 1.398 121.363 119.914 0.085 0.000 2.427 26 V HA -0.007 4.113 4.120 0.001 0.000 0.248 26 V C 2.590 178.770 176.094 0.142 0.000 1.051 26 V CA 1.526 63.886 62.300 0.100 0.000 1.048 26 V CB -0.739 31.100 31.823 0.026 0.000 0.666 26 V HN 0.475 nan 8.190 nan 0.000 0.456 27 L N -1.082 120.190 121.223 0.081 0.000 2.017 27 L HA -0.185 4.155 4.340 0.001 0.000 0.208 27 L C 2.309 179.083 176.870 -0.160 0.000 1.073 27 L CA 2.007 56.830 54.840 -0.028 0.000 0.745 27 L CB -0.294 41.700 42.059 -0.108 0.000 0.894 27 L HN 0.239 nan 8.230 nan 0.000 0.432 28 F N -0.293 119.595 119.950 -0.103 0.000 2.234 28 F HA -0.130 4.398 4.527 0.001 0.000 0.299 28 F C 2.491 178.138 175.800 -0.254 0.000 1.087 28 F CA 1.012 58.845 58.000 -0.279 0.000 1.340 28 F CB -0.581 38.277 39.000 -0.238 0.000 1.031 28 F HN 0.172 nan 8.300 nan 0.000 0.500 29 A N 0.122 123.004 122.820 0.104 0.000 1.877 29 A HA -0.237 4.084 4.320 0.001 0.000 0.216 29 A C 2.179 179.781 177.584 0.030 0.000 1.186 29 A CA 1.908 54.016 52.037 0.120 0.000 0.620 29 A CB -0.620 18.451 19.000 0.117 0.000 0.822 29 A HN 0.250 nan 8.150 nan 0.000 0.443 30 R N -0.299 120.169 120.500 -0.053 0.000 2.081 30 R HA -0.090 4.251 4.340 0.001 0.000 0.235 30 R C 1.869 178.075 176.300 -0.157 0.000 1.131 30 R CA 1.757 57.736 56.100 -0.202 0.000 0.960 30 R CB -1.105 28.961 30.300 -0.390 0.000 0.856 30 R HN 0.418 nan 8.270 nan 0.000 0.436 31 L N -0.253 120.848 121.223 -0.203 0.000 2.012 31 L HA -0.072 4.269 4.340 0.001 0.000 0.210 31 L C 1.841 178.697 176.870 -0.023 0.000 1.073 31 L CA 1.819 56.525 54.840 -0.223 0.000 0.748 31 L CB -0.746 41.027 42.059 -0.476 0.000 0.891 31 L HN 0.134 nan 8.230 nan 0.000 0.431 32 F N -0.046 119.934 119.950 0.050 0.000 2.186 32 F HA -0.003 4.524 4.527 0.000 0.000 0.299 32 F C 2.551 178.361 175.800 0.016 0.000 1.090 32 F CA 0.683 58.725 58.000 0.069 0.000 1.307 32 F CB -1.585 37.472 39.000 0.094 0.000 1.019 32 F HN 0.205 nan 8.300 nan 0.000 0.489 33 A N 0.021 122.940 122.820 0.165 0.000 1.933 33 A HA -0.124 4.197 4.320 0.001 0.000 0.218 33 A C 2.306 179.908 177.584 0.029 0.000 1.175 33 A CA 1.420 53.493 52.037 0.059 0.000 0.628 33 A CB -0.997 17.996 19.000 -0.011 0.000 0.814 33 A HN 0.373 nan 8.150 nan 0.000 0.444 34 L N -1.335 119.893 121.223 0.009 0.000 2.095 34 L HA 0.013 4.354 4.340 0.001 0.000 0.204 34 L C 0.715 177.603 176.870 0.030 0.000 1.080 34 L CA 0.842 55.678 54.840 -0.007 0.000 0.759 34 L CB -0.061 41.970 42.059 -0.047 0.000 0.914 34 L HN 0.324 nan 8.230 nan 0.000 0.439 35 E N -0.850 119.397 120.200 0.079 0.000 2.795 35 E HA 0.152 4.502 4.350 0.001 0.000 0.226 35 E C -1.908 174.793 176.600 0.169 0.000 1.088 35 E CA -1.451 55.011 56.400 0.104 0.000 0.812 35 E CB 1.375 31.132 29.700 0.095 0.000 1.328 35 E HN 0.016 nan 8.360 nan 0.000 0.410 36 P HA -0.169 nan 4.420 nan 0.000 0.218 36 P C 0.609 177.943 177.300 0.057 0.000 1.148 36 P CA 0.999 64.147 63.100 0.080 0.000 0.822 36 P CB 0.298 32.018 31.700 0.034 0.000 0.784 37 D N -1.310 119.135 120.400 0.074 0.000 2.392 37 D HA -0.030 4.610 4.640 0.001 0.000 0.228 37 D C 1.732 178.098 176.300 0.109 0.000 1.003 37 D CA 0.566 54.606 54.000 0.067 0.000 0.917 37 D CB -0.299 40.535 40.800 0.057 0.000 0.890 37 D HN 0.255 nan 8.370 nan 0.000 0.532 38 L N -0.175 121.166 121.223 0.197 0.000 2.240 38 L HA -0.077 4.264 4.340 0.001 0.000 0.211 38 L C 2.176 179.265 176.870 0.364 0.000 1.106 38 L CA 0.090 55.125 54.840 0.325 0.000 0.793 38 L CB -0.115 42.263 42.059 0.532 0.000 0.927 38 L HN 0.063 nan 8.230 nan 0.000 0.446 39 L N 1.240 122.514 121.223 0.085 0.000 2.013 39 L HA -0.132 4.208 4.340 0.001 0.000 0.212 39 L C -0.484 176.487 176.870 0.168 0.000 1.073 39 L CA 2.198 56.962 54.840 -0.128 0.000 0.753 39 L CB -1.450 40.304 42.059 -0.509 0.000 0.890 39 L HN 0.089 nan 8.230 nan 0.000 0.432 40 P HA -0.132 nan 4.420 nan 0.000 0.223 40 P C 1.775 179.106 177.300 0.051 0.000 1.144 40 P CA 1.136 64.274 63.100 0.062 0.000 0.783 40 P CB -0.070 31.643 31.700 0.022 0.000 0.771 41 L N -2.958 118.302 121.223 0.062 0.000 2.465 41 L HA -0.005 4.335 4.340 0.001 0.000 0.224 41 L C 0.496 177.211 176.870 -0.260 0.000 1.145 41 L CA 0.283 55.062 54.840 -0.101 0.000 0.834 41 L CB -0.575 41.397 42.059 -0.145 0.000 0.944 41 L HN -0.072 nan 8.230 nan 0.000 0.451 42 F N 0.812 120.773 119.950 0.019 0.000 2.368 42 F HA 0.269 4.796 4.527 0.000 0.000 0.362 42 F C 0.460 176.053 175.800 -0.346 0.000 1.137 42 F CA -0.278 57.665 58.000 -0.095 0.000 1.161 42 F CB 0.463 39.681 39.000 0.363 0.000 1.265 42 F HN -0.032 nan 8.300 nan 0.000 0.530 43 Q N 4.097 123.651 119.800 -0.410 0.000 2.357 43 Q HA 0.372 4.712 4.340 0.001 0.000 0.266 43 Q C -1.508 174.214 176.000 -0.463 0.000 1.021 43 Q CA -0.708 54.880 55.803 -0.358 0.000 0.784 43 Q CB 1.763 30.369 28.738 -0.220 0.000 1.243 43 Q HN 0.527 nan 8.270 nan 0.000 0.465 44 Y N -0.015 120.242 120.300 -0.071 0.000 2.409 44 Y HA 0.274 4.824 4.550 0.001 0.000 0.343 44 Y C 1.055 176.927 175.900 -0.047 0.000 0.973 44 Y CA -0.168 57.920 58.100 -0.020 0.000 1.064 44 Y CB 1.475 39.956 38.460 0.035 0.000 1.207 44 Y HN 0.831 nan 8.280 nan 0.000 0.452 45 N N 0.746 119.530 118.700 0.140 0.000 2.696 45 N HA -0.097 4.643 4.740 0.001 0.000 0.249 45 N C 1.137 176.659 175.510 0.020 0.000 1.090 45 N CA 1.509 54.600 53.050 0.068 0.000 0.716 45 N CB -1.967 36.561 38.487 0.068 0.000 1.020 45 N HN 1.973 nan 8.380 nan 0.000 0.548 46 G N -2.677 106.120 108.800 -0.005 0.000 2.137 46 G HA2 -0.191 3.769 3.960 0.001 0.000 0.237 46 G HA3 -0.191 3.769 3.960 0.001 0.000 0.237 46 G C 0.071 174.941 174.900 -0.050 0.000 1.002 46 G CA 0.797 45.880 45.100 -0.029 0.000 0.702 46 G HN 1.162 nan 8.290 nan 0.000 0.515 47 R N -1.243 119.212 120.500 -0.075 0.000 2.939 47 R HA 0.917 5.257 4.340 0.001 0.000 0.254 47 R C 0.040 176.209 176.300 -0.220 0.000 1.123 47 R CA 0.088 56.114 56.100 -0.122 0.000 1.020 47 R CB 0.984 31.215 30.300 -0.115 0.000 1.206 47 R HN 0.863 nan 8.270 nan 0.000 0.491 48 Q N 0.443 120.085 119.800 -0.264 0.000 2.615 48 Q HA 0.652 4.993 4.340 0.001 0.000 0.298 48 Q C -1.470 174.298 176.000 -0.386 0.000 1.023 48 Q CA -0.726 54.872 55.803 -0.341 0.000 0.768 48 Q CB 1.413 30.058 28.738 -0.155 0.000 1.500 48 Q HN 0.415 nan 8.270 nan 0.000 0.441 49 F N 1.063 120.991 119.950 -0.037 0.000 2.443 49 F HA 0.500 5.028 4.527 0.000 0.000 0.335 49 F C 1.543 177.282 175.800 -0.100 0.000 1.104 49 F CA -0.269 57.676 58.000 -0.091 0.000 1.013 49 F CB 2.629 41.522 39.000 -0.177 0.000 1.136 49 F HN 0.660 nan 8.300 nan 0.000 0.470 50 S N 0.458 116.221 115.700 0.106 0.000 2.524 50 S HA 0.516 4.987 4.470 0.001 0.000 0.216 50 S C 0.501 175.092 174.600 -0.015 0.000 0.987 50 S CA 0.562 58.777 58.200 0.024 0.000 0.909 50 S CB -0.532 62.678 63.200 0.016 0.000 0.781 50 S HN 0.918 nan 8.310 nan 0.000 0.521 51 S N 0.719 116.393 115.700 -0.043 0.000 2.597 51 S HA 0.655 5.125 4.470 0.001 0.000 0.274 51 S C -2.598 171.883 174.600 -0.197 0.000 1.132 51 S CA -1.176 56.962 58.200 -0.103 0.000 0.835 51 S CB 0.099 63.258 63.200 -0.068 0.000 1.092 51 S HN -0.063 nan 8.310 nan 0.000 0.457 52 P HA -0.049 nan 4.420 nan 0.000 0.211 52 P C 1.983 179.152 177.300 -0.218 0.000 1.181 52 P CA 2.927 65.881 63.100 -0.244 0.000 0.929 52 P CB -0.063 31.595 31.700 -0.070 0.000 0.789 53 E N -0.356 119.770 120.200 -0.122 0.000 2.169 53 E HA -0.335 4.015 4.350 0.001 0.000 0.202 53 E C 1.868 178.354 176.600 -0.191 0.000 1.016 53 E CA 2.546 58.877 56.400 -0.115 0.000 0.817 53 E CB -2.340 27.321 29.700 -0.065 0.000 0.736 53 E HN 0.530 nan 8.360 nan 0.000 0.462 54 D N 0.419 120.692 120.400 -0.211 0.000 2.221 54 D HA -0.146 4.494 4.640 0.001 0.000 0.204 54 D C 2.335 178.376 176.300 -0.431 0.000 0.982 54 D CA 2.551 56.434 54.000 -0.195 0.000 0.857 54 D CB -0.829 39.933 40.800 -0.062 0.000 0.934 54 D HN 0.788 nan 8.370 nan 0.000 0.475 55 S N -0.131 115.007 115.700 -0.936 0.000 2.423 55 S HA 0.006 4.477 4.470 0.001 0.000 0.231 55 S C 1.991 176.124 174.600 -0.778 0.000 1.014 55 S CA 0.563 57.714 58.200 -1.749 0.000 0.965 55 S CB -0.379 61.271 63.200 -2.583 0.000 0.785 55 S HN 0.555 nan 8.310 nan 0.000 0.495 56 L N 2.211 123.196 121.223 -0.398 0.000 2.642 56 L HA -0.027 4.313 4.340 0.001 0.000 0.236 56 L C 2.328 179.167 176.870 -0.052 0.000 1.169 56 L CA 1.222 56.004 54.840 -0.097 0.000 0.851 56 L CB -0.663 41.360 42.059 -0.059 0.000 0.968 56 L HN 0.678 nan 8.230 nan 0.000 0.453 57 S N -3.505 112.146 115.700 -0.082 0.000 2.549 57 S HA 0.014 4.485 4.470 0.001 0.000 0.225 57 S C 0.978 175.603 174.600 0.041 0.000 1.039 57 S CA -0.266 57.928 58.200 -0.010 0.000 0.942 57 S CB 0.257 63.454 63.200 -0.004 0.000 0.881 57 S HN 0.211 nan 8.310 nan 0.000 0.503 58 S N 3.561 119.308 115.700 0.078 0.000 2.515 58 S HA 0.264 4.734 4.470 0.001 0.000 0.285 58 S C -1.544 173.108 174.600 0.087 0.000 1.265 58 S CA -1.096 57.219 58.200 0.191 0.000 1.079 58 S CB 0.695 64.215 63.200 0.534 0.000 0.877 58 S HN 0.115 nan 8.310 nan 0.000 0.493 59 P HA -0.115 nan 4.420 nan 0.000 0.215 59 P C 0.970 178.222 177.300 -0.080 0.000 1.157 59 P CA 1.325 64.411 63.100 -0.022 0.000 0.874 59 P CB 0.105 31.790 31.700 -0.024 0.000 0.790 60 E N -1.696 118.382 120.200 -0.203 0.000 2.110 60 E HA -0.163 4.187 4.350 0.001 0.000 0.193 60 E C 1.751 178.144 176.600 -0.344 0.000 0.988 60 E CA 0.861 56.974 56.400 -0.478 0.000 0.804 60 E CB -0.949 28.020 29.700 -1.217 0.000 0.745 60 E HN 0.218 nan 8.360 nan 0.000 0.458 61 F N 0.817 120.605 119.950 -0.270 0.000 2.146 61 F HA -0.093 4.435 4.527 0.000 0.000 0.298 61 F C 1.669 177.387 175.800 -0.137 0.000 1.096 61 F CA 1.206 59.138 58.000 -0.113 0.000 1.275 61 F CB -0.037 38.854 39.000 -0.182 0.000 1.008 61 F HN -0.060 nan 8.300 nan 0.000 0.480 62 L N -0.305 120.869 121.223 -0.082 0.000 2.083 62 L HA -0.202 4.138 4.340 0.001 0.000 0.209 62 L C 2.009 178.787 176.870 -0.152 0.000 1.083 62 L CA 1.296 56.048 54.840 -0.146 0.000 0.752 62 L CB -0.846 41.187 42.059 -0.043 0.000 0.899 62 L HN 0.050 nan 8.230 nan 0.000 0.433 63 D N -1.120 119.223 120.400 -0.095 0.000 2.178 63 D HA -0.201 4.439 4.640 0.001 0.000 0.202 63 D C 2.053 178.337 176.300 -0.026 0.000 0.974 63 D CA 0.943 54.915 54.000 -0.047 0.000 0.841 63 D CB -0.138 40.649 40.800 -0.022 0.000 0.953 63 D HN 0.368 nan 8.370 nan 0.000 0.478 64 H N 0.487 119.476 119.070 -0.135 0.000 2.389 64 H HA -0.015 4.541 4.556 0.000 0.000 0.299 64 H C 2.195 177.437 175.328 -0.143 0.000 1.081 64 H CA 0.750 56.761 56.048 -0.062 0.000 1.345 64 H CB 0.003 29.775 29.762 0.018 0.000 1.393 64 H HN 0.143 nan 8.280 nan 0.000 0.520 65 I N 0.561 120.906 120.570 -0.376 0.000 2.226 65 I HA -0.260 3.911 4.170 0.001 0.000 0.245 65 I C 2.799 178.847 176.117 -0.115 0.000 1.100 65 I CA 1.011 62.125 61.300 -0.311 0.000 1.374 65 I CB -0.222 37.568 38.000 -0.350 0.000 1.057 65 I HN 0.204 nan 8.210 nan 0.000 0.413 66 R N 0.904 121.351 120.500 -0.088 0.000 2.081 66 R HA -0.159 4.181 4.340 0.001 0.000 0.235 66 R C 2.292 178.601 176.300 0.015 0.000 1.131 66 R CA 1.270 57.361 56.100 -0.014 0.000 0.960 66 R CB -0.251 30.043 30.300 -0.011 0.000 0.856 66 R HN 0.364 nan 8.270 nan 0.000 0.436 67 K N 0.239 120.627 120.400 -0.019 0.000 2.057 67 K HA -0.099 4.221 4.320 0.001 0.000 0.207 67 K C 2.106 178.735 176.600 0.048 0.000 1.049 67 K CA 1.340 57.643 56.287 0.026 0.000 0.931 67 K CB -0.173 32.346 32.500 0.032 0.000 0.714 67 K HN -0.019 nan 8.250 nan 0.000 0.440 68 V N 1.590 121.483 119.914 -0.035 0.000 2.287 68 V HA -0.290 3.830 4.120 0.001 0.000 0.248 68 V C 2.325 178.523 176.094 0.174 0.000 1.053 68 V CA 1.621 63.968 62.300 0.079 0.000 1.027 68 V CB -0.360 31.532 31.823 0.116 0.000 0.646 68 V HN 0.365 nan 8.190 nan 0.000 0.447 69 M N -0.995 118.715 119.600 0.183 0.000 2.229 69 M HA -0.083 4.397 4.480 0.001 0.000 0.264 69 M C 2.139 178.624 176.300 0.308 0.000 1.063 69 M CA 1.624 57.106 55.300 0.304 0.000 1.114 69 M CB -1.119 31.623 32.600 0.236 0.000 1.387 69 M HN 0.296 nan 8.290 nan 0.000 0.420 70 L N -0.860 120.481 121.223 0.197 0.000 2.141 70 L HA -0.138 4.202 4.340 0.001 0.000 0.209 70 L C 2.401 179.367 176.870 0.161 0.000 1.094 70 L CA 0.544 55.486 54.840 0.170 0.000 0.763 70 L CB -0.515 41.614 42.059 0.117 0.000 0.908 70 L HN 0.065 nan 8.230 nan 0.000 0.437 71 V N 0.015 120.037 119.914 0.180 0.000 2.379 71 V HA -0.240 3.880 4.120 0.001 0.000 0.245 71 V C 2.256 178.427 176.094 0.128 0.000 1.044 71 V CA 1.516 63.933 62.300 0.195 0.000 1.036 71 V CB -0.184 31.794 31.823 0.258 0.000 0.664 71 V HN 0.310 nan 8.190 nan 0.000 0.453 72 I N -0.100 120.536 120.570 0.111 0.000 2.394 72 I HA -0.205 3.965 4.170 0.001 0.000 0.251 72 I C 2.294 178.270 176.117 -0.235 0.000 1.136 72 I CA 1.370 62.631 61.300 -0.066 0.000 1.425 72 I CB -0.432 37.485 38.000 -0.138 0.000 1.079 72 I HN 0.331 nan 8.210 nan 0.000 0.425 73 D N 1.110 121.529 120.400 0.032 0.000 2.144 73 D HA -0.151 4.489 4.640 0.001 0.000 0.199 73 D C 2.234 178.540 176.300 0.011 0.000 0.984 73 D CA 1.588 55.664 54.000 0.127 0.000 0.834 73 D CB 0.149 41.156 40.800 0.344 0.000 0.955 73 D HN 0.360 nan 8.370 nan 0.000 0.465 74 A N 0.945 123.776 122.820 0.019 0.000 1.929 74 A HA 0.034 4.355 4.320 0.001 0.000 0.216 74 A C 2.302 179.863 177.584 -0.038 0.000 1.176 74 A CA 1.723 53.757 52.037 -0.004 0.000 0.628 74 A CB -0.397 18.603 19.000 0.001 0.000 0.816 74 A HN 0.230 nan 8.150 nan 0.000 0.444 75 A N -0.424 122.360 122.820 -0.060 0.000 1.873 75 A HA 0.004 4.324 4.320 0.001 0.000 0.215 75 A C 2.207 179.688 177.584 -0.171 0.000 1.186 75 A CA 1.738 53.720 52.037 -0.091 0.000 0.616 75 A CB -0.940 18.015 19.000 -0.076 0.000 0.823 75 A HN 0.360 nan 8.150 nan 0.000 0.442 76 V N -0.260 119.494 119.914 -0.267 0.000 2.343 76 V HA -0.233 3.887 4.120 0.001 0.000 0.247 76 V C 2.723 178.728 176.094 -0.148 0.000 1.051 76 V CA 2.492 64.609 62.300 -0.306 0.000 1.036 76 V CB -1.217 30.327 31.823 -0.464 0.000 0.654 76 V HN 0.598 nan 8.190 nan 0.000 0.451 77 T N 0.256 114.760 114.554 -0.084 0.000 2.833 77 T HA -0.138 4.212 4.350 0.001 0.000 0.269 77 T C 1.259 175.932 174.700 -0.045 0.000 1.054 77 T CA 1.706 63.786 62.100 -0.033 0.000 1.135 77 T CB -0.356 68.510 68.868 -0.004 0.000 0.869 77 T HN 0.556 nan 8.240 nan 0.000 0.466 78 N N 0.273 118.937 118.700 -0.060 0.000 2.273 78 N HA 0.214 4.954 4.740 0.001 0.000 0.231 78 N C 1.216 176.684 175.510 -0.071 0.000 1.134 78 N CA -0.127 52.892 53.050 -0.053 0.000 0.856 78 N CB 0.514 38.978 38.487 -0.038 0.000 1.068 78 N HN 0.019 nan 8.380 nan 0.000 0.510 79 V N 0.764 120.617 119.914 -0.101 0.000 2.453 79 V HA -0.272 3.848 4.120 0.001 0.000 0.252 79 V C 1.500 177.537 176.094 -0.094 0.000 1.068 79 V CA 1.978 64.201 62.300 -0.127 0.000 1.070 79 V CB -0.090 31.628 31.823 -0.174 0.000 0.664 79 V HN 0.405 nan 8.190 nan 0.000 0.461 80 E N -0.864 119.293 120.200 -0.071 0.000 2.481 80 E HA -0.022 4.328 4.350 0.001 0.000 0.195 80 E C 0.269 176.842 176.600 -0.045 0.000 1.047 80 E CA 0.648 57.015 56.400 -0.055 0.000 0.867 80 E CB 0.188 29.862 29.700 -0.043 0.000 0.858 80 E HN 0.562 nan 8.360 nan 0.000 0.513 81 D N -0.177 120.197 120.400 -0.044 0.000 2.934 81 D HA 0.082 4.722 4.640 0.001 0.000 0.249 81 D C 0.480 176.761 176.300 -0.032 0.000 1.293 81 D CA -0.104 53.875 54.000 -0.034 0.000 0.812 81 D CB -0.071 40.714 40.800 -0.025 0.000 1.439 81 D HN -0.033 nan 8.370 nan 0.000 0.555 82 L N 0.543 121.743 121.223 -0.038 0.000 2.265 82 L HA -0.109 4.231 4.340 0.001 0.000 0.215 82 L C 2.424 179.284 176.870 -0.017 0.000 1.117 82 L CA 1.353 56.174 54.840 -0.033 0.000 0.782 82 L CB -0.379 41.653 42.059 -0.045 0.000 0.914 82 L HN 0.302 nan 8.230 nan 0.000 0.441 83 S N -0.411 115.278 115.700 -0.017 0.000 2.419 83 S HA -0.202 4.268 4.470 0.001 0.000 0.235 83 S C 2.132 176.733 174.600 0.001 0.000 1.019 83 S CA 1.256 59.450 58.200 -0.009 0.000 0.982 83 S CB -0.559 62.634 63.200 -0.012 0.000 0.789 83 S HN 0.567 nan 8.310 nan 0.000 0.490 84 S N 1.036 116.736 115.700 -0.001 0.000 2.500 84 S HA 0.137 4.607 4.470 0.001 0.000 0.239 84 S C 1.383 175.996 174.600 0.022 0.000 0.989 84 S CA 0.743 58.946 58.200 0.005 0.000 0.951 84 S CB -0.618 62.580 63.200 -0.004 0.000 0.759 84 S HN 0.616 nan 8.310 nan 0.000 0.523 85 L N 0.952 122.197 121.223 0.036 0.000 2.858 85 L HA 0.262 4.603 4.340 0.001 0.000 0.251 85 L C 2.312 179.243 176.870 0.101 0.000 1.149 85 L CA 0.305 55.198 54.840 0.088 0.000 0.955 85 L CB -0.082 42.037 42.059 0.100 0.000 1.289 85 L HN 0.443 nan 8.230 nan 0.000 0.542 86 E N 1.002 121.231 120.200 0.049 0.000 2.097 86 E HA -0.292 4.059 4.350 0.001 0.000 0.196 86 E C 1.317 177.934 176.600 0.028 0.000 1.000 86 E CA 1.758 58.173 56.400 0.025 0.000 0.804 86 E CB -0.138 29.567 29.700 0.008 0.000 0.740 86 E HN 0.547 nan 8.360 nan 0.000 0.454 87 E N -0.083 120.146 120.200 0.049 0.000 2.072 87 E HA -0.198 4.152 4.350 0.001 0.000 0.191 87 E C 1.956 178.594 176.600 0.062 0.000 0.985 87 E CA 1.275 57.702 56.400 0.045 0.000 0.801 87 E CB -0.325 29.406 29.700 0.051 0.000 0.750 87 E HN 0.383 nan 8.360 nan 0.000 0.452 88 Y N 1.679 121.979 120.300 0.001 0.000 2.145 88 Y HA -0.192 4.359 4.550 0.001 0.000 0.286 88 Y C 1.929 177.837 175.900 0.014 0.000 1.145 88 Y CA 1.389 59.494 58.100 0.009 0.000 1.148 88 Y CB -0.316 38.153 38.460 0.014 0.000 0.981 88 Y HN -0.076 nan 8.280 nan 0.000 0.507 89 L N -0.074 121.055 121.223 -0.157 0.000 2.083 89 L HA -0.212 4.128 4.340 0.001 0.000 0.209 89 L C 2.803 179.558 176.870 -0.192 0.000 1.083 89 L CA 1.104 55.805 54.840 -0.232 0.000 0.752 89 L CB -1.043 40.974 42.059 -0.070 0.000 0.899 89 L HN 0.369 nan 8.230 nan 0.000 0.433 90 A N 0.289 123.039 122.820 -0.116 0.000 1.877 90 A HA -0.248 4.072 4.320 0.001 0.000 0.216 90 A C 2.565 180.069 177.584 -0.134 0.000 1.186 90 A CA 2.123 54.107 52.037 -0.087 0.000 0.620 90 A CB -0.812 18.160 19.000 -0.046 0.000 0.822 90 A HN 0.512 nan 8.150 nan 0.000 0.443 91 S N -0.503 115.105 115.700 -0.153 0.000 2.382 91 S HA -0.155 4.315 4.470 0.001 0.000 0.228 91 S C 1.862 176.339 174.600 -0.206 0.000 1.027 91 S CA 1.527 59.633 58.200 -0.157 0.000 0.991 91 S CB -0.561 62.577 63.200 -0.103 0.000 0.823 91 S HN 0.379 nan 8.310 nan 0.000 0.469 92 L N 2.507 123.551 121.223 -0.297 0.000 2.083 92 L HA 0.188 4.528 4.340 0.001 0.000 0.209 92 L C 2.496 179.350 176.870 -0.028 0.000 1.083 92 L CA 1.892 56.621 54.840 -0.185 0.000 0.752 92 L CB -1.478 40.414 42.059 -0.278 0.000 0.899 92 L HN 0.426 nan 8.230 nan 0.000 0.433 93 G N -1.133 107.573 108.800 -0.156 0.000 2.418 93 G HA2 -0.289 3.671 3.960 0.001 0.000 0.217 93 G HA3 -0.289 3.671 3.960 0.001 0.000 0.217 93 G C 1.834 176.283 174.900 -0.752 0.000 1.158 93 G CA 0.673 45.559 45.100 -0.356 0.000 0.771 93 G HN 0.346 nan 8.290 nan 0.000 0.545 94 R N 0.446 120.677 120.500 -0.448 0.000 2.091 94 R HA -0.063 4.277 4.340 0.001 0.000 0.238 94 R C 2.539 178.623 176.300 -0.359 0.000 1.136 94 R CA 1.592 57.443 56.100 -0.414 0.000 0.959 94 R CB -0.194 29.965 30.300 -0.236 0.000 0.856 94 R HN 0.285 nan 8.270 nan 0.000 0.437 95 K N -1.350 118.893 120.400 -0.263 0.000 2.147 95 K HA -0.155 4.165 4.320 0.001 0.000 0.205 95 K C 1.874 178.299 176.600 -0.293 0.000 1.049 95 K CA 1.591 57.735 56.287 -0.239 0.000 0.936 95 K CB -0.106 32.270 32.500 -0.206 0.000 0.722 95 K HN 0.374 nan 8.250 nan 0.000 0.446 96 H N -0.370 118.570 119.070 -0.217 0.000 2.403 96 H HA 0.055 4.611 4.556 0.001 0.000 0.298 96 H C 2.028 177.264 175.328 -0.155 0.000 1.059 96 H CA 0.943 56.955 56.048 -0.060 0.000 1.363 96 H CB 0.236 30.135 29.762 0.230 0.000 1.410 96 H HN 0.013 nan 8.280 nan 0.000 0.528 97 R N 0.940 121.150 120.500 -0.484 0.000 2.120 97 R HA -0.073 4.268 4.340 0.001 0.000 0.234 97 R C 2.060 178.246 176.300 -0.190 0.000 1.123 97 R CA 1.133 56.952 56.100 -0.467 0.000 0.975 97 R CB -0.225 29.490 30.300 -0.975 0.000 0.866 97 R HN 0.356 nan 8.270 nan 0.000 0.446 98 A N 0.674 123.369 122.820 -0.208 0.000 2.015 98 A HA -0.075 4.246 4.320 0.001 0.000 0.219 98 A C 1.916 179.444 177.584 -0.095 0.000 1.163 98 A CA 1.375 53.331 52.037 -0.134 0.000 0.646 98 A CB -0.211 18.705 19.000 -0.141 0.000 0.806 98 A HN 0.298 nan 8.150 nan 0.000 0.448 99 V N -3.869 115.989 119.914 -0.095 0.000 3.577 99 V HA 0.542 4.662 4.120 0.001 0.000 0.294 99 V C 1.239 177.308 176.094 -0.041 0.000 1.317 99 V CA 0.495 62.740 62.300 -0.091 0.000 1.169 99 V CB -0.913 30.822 31.823 -0.148 0.000 1.011 99 V HN 1.335 nan 8.190 nan 0.000 0.426 100 G N -0.024 108.782 108.800 0.010 0.000 2.157 100 G HA2 -0.209 3.751 3.960 0.001 0.000 0.239 100 G HA3 -0.209 3.751 3.960 0.001 0.000 0.239 100 G C 0.040 175.027 174.900 0.146 0.000 0.982 100 G CA -0.061 45.076 45.100 0.061 0.000 0.650 100 G HN 0.769 nan 8.290 nan 0.000 0.527 101 V N 1.259 121.314 119.914 0.234 0.000 2.555 101 V HA 0.324 4.445 4.120 0.001 0.000 0.286 101 V C 0.944 177.354 176.094 0.525 0.000 1.044 101 V CA -0.063 62.454 62.300 0.361 0.000 1.026 101 V CB 1.240 33.367 31.823 0.507 0.000 0.981 101 V HN 0.341 nan 8.190 nan 0.000 0.480 102 K N 3.130 123.734 120.400 0.341 0.000 2.218 102 K HA 0.243 4.563 4.320 0.001 0.000 0.276 102 K C 0.790 177.444 176.600 0.091 0.000 1.022 102 K CA -0.684 55.749 56.287 0.243 0.000 0.946 102 K CB 1.182 33.750 32.500 0.114 0.000 1.000 102 K HN 0.485 nan 8.250 nan 0.000 0.468 103 L N 3.068 124.055 121.223 -0.394 0.000 2.131 103 L HA -0.209 4.131 4.340 0.001 0.000 0.210 103 L C 2.148 178.859 176.870 -0.265 0.000 1.092 103 L CA 1.965 56.294 54.840 -0.851 0.000 0.759 103 L CB -0.646 40.663 42.059 -1.249 0.000 0.903 103 L HN 0.832 nan 8.230 nan 0.000 0.435 104 S N -2.183 113.431 115.700 -0.144 0.000 2.419 104 S HA -0.176 4.294 4.470 0.001 0.000 0.235 104 S C 1.949 176.549 174.600 0.000 0.000 1.019 104 S CA 1.361 59.528 58.200 -0.054 0.000 0.982 104 S CB -0.863 62.318 63.200 -0.032 0.000 0.789 104 S HN 0.512 nan 8.310 nan 0.000 0.490 105 S N 0.832 116.543 115.700 0.019 0.000 2.447 105 S HA 0.187 4.657 4.470 0.001 0.000 0.233 105 S C 0.983 175.522 174.600 -0.102 0.000 1.006 105 S CA 0.661 58.844 58.200 -0.029 0.000 0.957 105 S CB -0.491 62.686 63.200 -0.037 0.000 0.773 105 S HN 0.613 nan 8.310 nan 0.000 0.507 106 F N 1.109 121.039 119.950 -0.033 0.000 2.748 106 F HA 0.093 4.620 4.527 0.000 0.000 0.299 106 F C 2.469 178.352 175.800 0.138 0.000 1.154 106 F CA 0.348 58.374 58.000 0.043 0.000 1.446 106 F CB -0.145 38.827 39.000 -0.047 0.000 1.112 106 F HN 0.197 nan 8.300 nan 0.000 0.584 107 S N -0.758 115.048 115.700 0.176 0.000 2.406 107 S HA -0.116 4.355 4.470 0.001 0.000 0.224 107 S C 2.100 176.737 174.600 0.062 0.000 1.030 107 S CA 1.715 60.003 58.200 0.147 0.000 0.958 107 S CB -0.354 62.888 63.200 0.071 0.000 0.811 107 S HN 0.298 nan 8.310 nan 0.000 0.489 108 T N 1.742 116.295 114.554 -0.001 0.000 2.821 108 T HA -0.005 4.345 4.350 0.001 0.000 0.267 108 T C 1.829 176.452 174.700 -0.128 0.000 1.046 108 T CA 1.292 63.356 62.100 -0.060 0.000 1.139 108 T CB -0.449 68.380 68.868 -0.065 0.000 0.871 108 T HN 0.248 nan 8.240 nan 0.000 0.454 109 V N 1.691 121.517 119.914 -0.148 0.000 2.332 109 V HA -0.138 3.982 4.120 0.001 0.000 0.248 109 V C 2.890 178.774 176.094 -0.350 0.000 1.055 109 V CA 2.043 64.196 62.300 -0.246 0.000 1.038 109 V CB -1.398 30.308 31.823 -0.194 0.000 0.651 109 V HN 0.598 nan 8.190 nan 0.000 0.450 110 G N -0.546 108.034 108.800 -0.367 0.000 2.440 110 G HA2 -0.252 3.709 3.960 0.001 0.000 0.218 110 G HA3 -0.252 3.709 3.960 0.001 0.000 0.218 110 G C 1.445 176.162 174.900 -0.304 0.000 1.154 110 G CA 0.939 45.635 45.100 -0.673 0.000 0.767 110 G HN 0.586 nan 8.290 nan 0.000 0.552 111 E N 0.476 120.587 120.200 -0.149 0.000 2.110 111 E HA -0.082 4.268 4.350 0.001 0.000 0.193 111 E C 2.838 179.381 176.600 -0.095 0.000 0.988 111 E CA 1.173 57.522 56.400 -0.085 0.000 0.804 111 E CB -0.074 29.590 29.700 -0.060 0.000 0.745 111 E HN 0.395 nan 8.360 nan 0.000 0.458 112 S N 0.913 116.520 115.700 -0.156 0.000 2.406 112 S HA -0.081 4.389 4.470 0.001 0.000 0.228 112 S C 1.869 176.398 174.600 -0.118 0.000 1.020 112 S CA 0.374 58.498 58.200 -0.126 0.000 0.965 112 S CB -0.047 63.014 63.200 -0.231 0.000 0.798 112 S HN 0.136 nan 8.310 nan 0.000 0.488 113 L N 1.904 122.982 121.223 -0.241 0.000 2.072 113 L HA 0.108 4.448 4.340 0.001 0.000 0.205 113 L C 1.885 178.568 176.870 -0.312 0.000 1.079 113 L CA 1.535 56.199 54.840 -0.292 0.000 0.752 113 L CB -0.570 41.255 42.059 -0.389 0.000 0.906 113 L HN 0.247 nan 8.230 nan 0.000 0.436 114 L N -1.417 119.675 121.223 -0.219 0.000 2.046 114 L HA -0.250 4.090 4.340 0.001 0.000 0.208 114 L C 2.606 179.314 176.870 -0.269 0.000 1.077 114 L CA 1.807 56.537 54.840 -0.183 0.000 0.747 114 L CB -0.918 41.170 42.059 0.047 0.000 0.896 114 L HN 0.413 nan 8.230 nan 0.000 0.432 115 Y N 0.271 120.431 120.300 -0.233 0.000 2.165 115 Y HA -0.319 4.232 4.550 0.001 0.000 0.286 115 Y C 2.677 178.426 175.900 -0.252 0.000 1.155 115 Y CA 1.746 59.724 58.100 -0.202 0.000 1.164 115 Y CB -0.191 38.184 38.460 -0.143 0.000 0.978 115 Y HN 0.057 nan 8.280 nan 0.000 0.513 116 M N -0.344 118.990 119.600 -0.444 0.000 2.175 116 M HA -0.157 4.323 4.480 0.001 0.000 0.264 116 M C 1.953 177.928 176.300 -0.540 0.000 1.063 116 M CA 1.602 56.608 55.300 -0.490 0.000 1.119 116 M CB -0.566 31.888 32.600 -0.244 0.000 1.377 116 M HN 0.508 nan 8.290 nan 0.000 0.415 117 L N -0.010 120.815 121.223 -0.664 0.000 2.056 117 L HA -0.208 4.132 4.340 0.001 0.000 0.207 117 L C 2.390 178.712 176.870 -0.914 0.000 1.078 117 L CA 1.454 55.777 54.840 -0.862 0.000 0.749 117 L CB -0.659 40.664 42.059 -1.226 0.000 0.901 117 L HN 0.290 nan 8.230 nan 0.000 0.433 118 E N 0.649 120.286 120.200 -0.938 0.000 2.072 118 E HA -0.220 4.130 4.350 0.001 0.000 0.191 118 E C 2.148 178.526 176.600 -0.369 0.000 0.985 118 E CA 1.367 57.425 56.400 -0.570 0.000 0.801 118 E CB 0.036 29.552 29.700 -0.308 0.000 0.750 118 E HN 0.151 nan 8.360 nan 0.000 0.452 119 K N -0.375 119.740 120.400 -0.474 0.000 2.147 119 K HA -0.109 4.211 4.320 0.001 0.000 0.205 119 K C 2.238 178.697 176.600 -0.236 0.000 1.049 119 K CA 1.331 57.392 56.287 -0.377 0.000 0.936 119 K CB -0.203 31.963 32.500 -0.556 0.000 0.722 119 K HN 0.106 nan 8.250 nan 0.000 0.446 120 S N 0.083 115.622 115.700 -0.268 0.000 2.439 120 S HA 0.046 4.516 4.470 0.001 0.000 0.224 120 S C 1.707 176.219 174.600 -0.146 0.000 1.029 120 S CA 0.389 58.481 58.200 -0.180 0.000 0.946 120 S CB 0.175 63.177 63.200 -0.331 0.000 0.797 120 S HN 0.202 nan 8.310 nan 0.000 0.504 121 L N 0.541 121.665 121.223 -0.165 0.000 2.515 121 L HA 0.363 4.703 4.340 0.001 0.000 0.223 121 L C 1.694 178.565 176.870 0.002 0.000 1.079 121 L CA 0.320 55.127 54.840 -0.055 0.000 0.857 121 L CB -0.573 41.491 42.059 0.008 0.000 1.050 121 L HN 0.545 nan 8.230 nan 0.000 0.476 122 G N 1.026 109.814 108.800 -0.019 0.000 2.566 122 G HA2 -0.314 3.646 3.960 0.001 0.000 0.280 122 G HA3 -0.314 3.646 3.960 0.001 0.000 0.280 122 G C -1.737 173.211 174.900 0.079 0.000 1.225 122 G CA 0.155 45.265 45.100 0.016 0.000 0.966 122 G HN 0.142 nan 8.290 nan 0.000 0.560 123 P HA 0.059 nan 4.420 nan 0.000 0.220 123 P C 1.938 179.287 177.300 0.083 0.000 1.144 123 P CA 2.603 65.744 63.100 0.068 0.000 0.800 123 P CB -0.282 31.442 31.700 0.041 0.000 0.772 124 A N -1.454 121.421 122.820 0.092 0.000 2.172 124 A HA -0.117 4.204 4.320 0.001 0.000 0.216 124 A C 1.132 178.818 177.584 0.170 0.000 1.154 124 A CA 0.427 52.526 52.037 0.103 0.000 0.701 124 A CB -1.481 17.572 19.000 0.088 0.000 0.789 124 A HN 0.152 nan 8.150 nan 0.000 0.465 125 F N 3.025 122.984 119.950 0.015 0.000 2.640 125 F HA 0.226 4.753 4.527 0.000 0.000 0.354 125 F C 1.234 177.056 175.800 0.036 0.000 1.213 125 F CA -0.423 57.593 58.000 0.027 0.000 1.314 125 F CB -0.852 38.142 39.000 -0.010 0.000 1.679 125 F HN 0.167 nan 8.300 nan 0.000 0.622 126 T N 1.241 115.735 114.554 -0.100 0.000 2.734 126 T HA 0.129 4.479 4.350 0.001 0.000 0.314 126 T C -1.485 173.081 174.700 -0.224 0.000 1.057 126 T CA -1.218 60.811 62.100 -0.117 0.000 1.047 126 T CB 0.802 69.635 68.868 -0.057 0.000 0.991 126 T HN 0.167 nan 8.240 nan 0.000 0.540 127 P HA -0.070 nan 4.420 nan 0.000 0.216 127 P C 1.660 178.875 177.300 -0.141 0.000 1.150 127 P CA 1.622 64.642 63.100 -0.133 0.000 0.843 127 P CB -0.343 31.317 31.700 -0.067 0.000 0.787 128 A N -1.122 121.634 122.820 -0.107 0.000 1.930 128 A HA -0.156 4.164 4.320 0.001 0.000 0.217 128 A C 2.214 179.739 177.584 -0.098 0.000 1.175 128 A CA 2.245 54.233 52.037 -0.082 0.000 0.627 128 A CB -1.794 17.175 19.000 -0.052 0.000 0.815 128 A HN 0.158 nan 8.150 nan 0.000 0.443 129 T N -0.717 113.751 114.554 -0.143 0.000 2.777 129 T HA -0.130 4.220 4.350 0.001 0.000 0.266 129 T C 2.072 176.663 174.700 -0.181 0.000 1.040 129 T CA 1.436 63.471 62.100 -0.108 0.000 1.141 129 T CB -0.225 68.594 68.868 -0.081 0.000 0.868 129 T HN 0.595 nan 8.240 nan 0.000 0.444 130 R N 1.076 121.231 120.500 -0.575 0.000 2.081 130 R HA -0.007 4.333 4.340 0.001 0.000 0.235 130 R C 2.569 178.847 176.300 -0.038 0.000 1.131 130 R CA 1.384 57.205 56.100 -0.466 0.000 0.960 130 R CB -0.453 29.535 30.300 -0.520 0.000 0.856 130 R HN 0.354 nan 8.270 nan 0.000 0.436 131 A N 0.885 123.666 122.820 -0.064 0.000 1.902 131 A HA -0.095 4.225 4.320 0.001 0.000 0.217 131 A C 2.379 179.974 177.584 0.017 0.000 1.181 131 A CA 1.662 53.694 52.037 -0.007 0.000 0.623 131 A CB -0.753 18.229 19.000 -0.030 0.000 0.818 131 A HN 0.558 nan 8.150 nan 0.000 0.443 132 A N -1.565 121.250 122.820 -0.008 0.000 1.902 132 A HA -0.161 4.160 4.320 0.001 0.000 0.217 132 A C 1.997 179.552 177.584 -0.048 0.000 1.181 132 A CA 1.382 53.380 52.037 -0.064 0.000 0.623 132 A CB -0.858 18.064 19.000 -0.129 0.000 0.818 132 A HN 0.744 nan 8.150 nan 0.000 0.443 133 W N 0.363 121.694 121.300 0.052 0.000 2.418 133 W HA -0.055 4.605 4.660 0.000 0.000 0.292 133 W C 2.745 179.337 176.519 0.121 0.000 1.213 133 W CA 1.294 58.704 57.345 0.109 0.000 1.283 133 W CB -0.113 29.474 29.460 0.212 0.000 1.119 133 W HN 0.276 nan 8.180 nan 0.000 0.542 134 S N -0.017 115.872 115.700 0.316 0.000 2.382 134 S HA -0.250 4.221 4.470 0.001 0.000 0.228 134 S C 1.572 176.280 174.600 0.181 0.000 1.027 134 S CA 1.468 59.811 58.200 0.239 0.000 0.991 134 S CB -0.402 62.892 63.200 0.157 0.000 0.823 134 S HN 0.401 nan 8.310 nan 0.000 0.469 135 Q N 0.163 120.025 119.800 0.103 0.000 2.083 135 Q HA 0.012 4.352 4.340 0.001 0.000 0.198 135 Q C 2.245 178.260 176.000 0.025 0.000 0.969 135 Q CA 0.868 56.695 55.803 0.041 0.000 0.838 135 Q CB -0.292 28.442 28.738 -0.007 0.000 0.900 135 Q HN 0.331 nan 8.270 nan 0.000 0.436 136 L N -0.185 121.042 121.223 0.007 0.000 1.989 136 L HA -0.224 4.116 4.340 0.001 0.000 0.211 136 L C 2.121 179.041 176.870 0.084 0.000 1.071 136 L CA 1.902 56.724 54.840 -0.029 0.000 0.749 136 L CB -0.875 41.071 42.059 -0.188 0.000 0.890 136 L HN 0.231 nan 8.230 nan 0.000 0.431 137 Y N 0.307 120.664 120.300 0.096 0.000 2.224 137 Y HA -0.089 4.461 4.550 0.000 0.000 0.289 137 Y C 2.280 178.217 175.900 0.062 0.000 1.146 137 Y CA 1.629 59.797 58.100 0.113 0.000 1.182 137 Y CB -0.788 37.770 38.460 0.164 0.000 0.983 137 Y HN 0.243 nan 8.280 nan 0.000 0.524 138 G N -0.473 108.352 108.800 0.042 0.000 2.418 138 G HA2 -0.259 3.701 3.960 0.001 0.000 0.217 138 G HA3 -0.259 3.701 3.960 0.001 0.000 0.217 138 G C 1.832 176.665 174.900 -0.112 0.000 1.158 138 G CA 0.944 46.017 45.100 -0.045 0.000 0.771 138 G HN 0.565 nan 8.290 nan 0.000 0.545 139 A N 0.028 122.800 122.820 -0.081 0.000 1.898 139 A HA 0.147 4.467 4.320 0.001 0.000 0.216 139 A C 2.599 180.113 177.584 -0.117 0.000 1.181 139 A CA 1.668 53.656 52.037 -0.083 0.000 0.620 139 A CB -0.533 18.431 19.000 -0.060 0.000 0.819 139 A HN 0.236 nan 8.150 nan 0.000 0.442 140 V N -0.317 119.505 119.914 -0.153 0.000 2.295 140 V HA -0.226 3.894 4.120 0.001 0.000 0.246 140 V C 2.564 178.501 176.094 -0.262 0.000 1.049 140 V CA 2.074 64.269 62.300 -0.174 0.000 1.024 140 V CB -0.763 30.971 31.823 -0.149 0.000 0.648 140 V HN 0.366 nan 8.190 nan 0.000 0.447 141 V N -0.285 119.371 119.914 -0.430 0.000 2.427 141 V HA -0.313 3.808 4.120 0.001 0.000 0.248 141 V C 2.396 178.341 176.094 -0.247 0.000 1.051 141 V CA 2.208 64.264 62.300 -0.406 0.000 1.048 141 V CB -0.686 30.845 31.823 -0.487 0.000 0.666 141 V HN 0.632 nan 8.190 nan 0.000 0.456 142 Q N 0.136 119.826 119.800 -0.183 0.000 2.096 142 Q HA -0.227 4.113 4.340 0.001 0.000 0.204 142 Q C 2.232 178.179 176.000 -0.090 0.000 0.982 142 Q CA 2.116 57.849 55.803 -0.116 0.000 0.850 142 Q CB -0.257 28.430 28.738 -0.085 0.000 0.901 142 Q HN 0.635 nan 8.270 nan 0.000 0.422 143 A N 0.511 123.276 122.820 -0.091 0.000 1.873 143 A HA -0.155 4.165 4.320 0.001 0.000 0.215 143 A C 2.078 179.627 177.584 -0.058 0.000 1.186 143 A CA 1.455 53.455 52.037 -0.062 0.000 0.616 143 A CB -0.533 18.436 19.000 -0.053 0.000 0.823 143 A HN 0.469 nan 8.150 nan 0.000 0.442 144 M N 0.702 120.246 119.600 -0.094 0.000 2.108 144 M HA -0.179 4.301 4.480 0.001 0.000 0.261 144 M C 2.416 178.782 176.300 0.110 0.000 1.066 144 M CA 1.843 57.109 55.300 -0.056 0.000 1.107 144 M CB -0.556 31.928 32.600 -0.194 0.000 1.356 144 M HN 0.656 nan 8.290 nan 0.000 0.406 145 S N 0.343 116.048 115.700 0.008 0.000 2.440 145 S HA -0.170 4.301 4.470 0.001 0.000 0.240 145 S C 1.743 176.454 174.600 0.186 0.000 1.014 145 S CA 1.131 59.368 58.200 0.063 0.000 0.980 145 S CB -0.572 62.571 63.200 -0.094 0.000 0.775 145 S HN 0.482 nan 8.310 nan 0.000 0.499 146 R N 0.711 121.272 120.500 0.101 0.000 2.189 146 R HA 0.108 4.449 4.340 0.001 0.000 0.218 146 R C 2.536 178.878 176.300 0.071 0.000 1.074 146 R CA 0.822 56.964 56.100 0.070 0.000 0.991 146 R CB -0.726 29.585 30.300 0.018 0.000 0.883 146 R HN 0.594 nan 8.270 nan 0.000 0.457 147 G N -0.457 108.386 108.800 0.073 0.000 2.471 147 G HA2 -0.187 3.773 3.960 0.001 0.000 0.219 147 G HA3 -0.187 3.773 3.960 0.001 0.000 0.219 147 G C 0.379 175.183 174.900 -0.161 0.000 1.125 147 G CA -0.113 44.923 45.100 -0.107 0.000 0.775 147 G HN 0.324 nan 8.290 nan 0.000 0.548 148 W N 1.528 122.797 121.300 -0.053 0.000 2.237 148 W HA 0.442 5.103 4.660 0.001 0.000 0.420 148 W C 0.052 176.557 176.519 -0.023 0.000 0.635 148 W CA 0.062 57.389 57.345 -0.029 0.000 2.255 148 W CB -0.264 29.180 29.460 -0.026 0.000 1.432 148 W HN 0.252 nan 8.180 nan 0.000 0.643 149 D N -0.354 120.101 120.400 0.091 0.000 2.517 149 D HA 0.452 5.093 4.640 0.001 0.000 0.263 149 D C 0.782 177.094 176.300 0.020 0.000 1.233 149 D CA 0.214 54.253 54.000 0.064 0.000 0.849 149 D CB 0.658 41.491 40.800 0.056 0.000 1.261 149 D HN 0.166 nan 8.370 nan 0.000 0.516 150 G N -1.490 107.318 108.800 0.014 0.000 3.988 150 G HA2 0.520 4.480 3.960 0.001 0.000 0.195 150 G HA3 0.520 4.480 3.960 0.001 0.000 0.195 150 G C 0.318 175.217 174.900 -0.001 0.000 1.060 150 G CA 1.199 46.297 45.100 -0.004 0.000 0.847 150 G HN 0.935 nan 8.290 nan 0.000 0.515 151 E N 0.000 120.206 120.200 0.011 0.000 2.725 151 E HA 0.000 4.350 4.350 0.001 0.000 0.291 151 E CA 0.000 56.407 56.400 0.011 0.000 0.976 151 E CB 0.000 29.705 29.700 0.008 0.000 0.812 151 E HN 0.000 nan 8.360 nan 0.000 0.440