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 2gx5_1_C DATA FIRST_RESID 0 DATA SEQUENCE HMALLQKTRI INSMLQAAAG KPVNFKEMAE TLRDVIDSNI FVVSRRGKLL DATA SEQUENCE GYSINQQIEN DRMKKMLEDR QFPEEYTKNL FNVPETSSNL DINSEYTAFP DATA SEQUENCE VENRDLFQAG LTTIVPIIGG GERLGTLILS RLQDQFNDDD LILAEYGATV DATA SEQUENCE VGMEILREKA E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.337 175.328 0.015 0.000 0.993 0 H CA 0.000 56.056 56.048 0.013 0.000 1.023 0 H CB 0.000 29.768 29.762 0.010 0.000 1.292 1 M N 2.861 122.241 119.600 -0.367 0.000 2.156 1 M HA 0.384 4.866 4.480 0.003 0.000 0.264 1 M C 2.382 178.615 176.300 -0.113 0.000 1.067 1 M CA 2.368 57.526 55.300 -0.236 0.000 1.131 1 M CB -0.668 31.736 32.600 -0.326 0.000 1.368 1 M HN 0.420 nan 8.290 nan 0.000 0.416 2 A N 0.004 122.762 122.820 -0.104 0.000 1.883 2 A HA -0.160 4.162 4.320 0.003 0.000 0.217 2 A C 2.137 179.715 177.584 -0.010 0.000 1.186 2 A CA 1.907 53.917 52.037 -0.045 0.000 0.624 2 A CB -1.266 17.715 19.000 -0.032 0.000 0.822 2 A HN 0.553 nan 8.150 nan 0.000 0.444 3 L N -0.766 120.462 121.223 0.009 0.000 2.046 3 L HA -0.133 4.209 4.340 0.003 0.000 0.208 3 L C 2.262 179.156 176.870 0.040 0.000 1.077 3 L CA 2.094 56.956 54.840 0.036 0.000 0.747 3 L CB -0.677 41.415 42.059 0.055 0.000 0.896 3 L HN 0.375 nan 8.230 nan 0.000 0.432 4 L N -0.572 120.669 121.223 0.029 0.000 2.012 4 L HA -0.226 4.116 4.340 0.003 0.000 0.210 4 L C 2.465 179.351 176.870 0.027 0.000 1.073 4 L CA 1.779 56.639 54.840 0.034 0.000 0.748 4 L CB -0.939 41.134 42.059 0.023 0.000 0.891 4 L HN 0.370 nan 8.230 nan 0.000 0.431 5 Q N 0.097 119.901 119.800 0.007 0.000 2.084 5 Q HA -0.214 4.128 4.340 0.003 0.000 0.202 5 Q C 2.272 178.276 176.000 0.006 0.000 0.978 5 Q CA 1.776 57.580 55.803 0.001 0.000 0.844 5 Q CB -0.429 28.302 28.738 -0.013 0.000 0.898 5 Q HN 0.572 nan 8.270 nan 0.000 0.426 6 K N 0.266 120.673 120.400 0.012 0.000 2.057 6 K HA -0.100 4.222 4.320 0.003 0.000 0.207 6 K C 2.250 178.863 176.600 0.022 0.000 1.049 6 K CA 1.709 58.004 56.287 0.013 0.000 0.931 6 K CB -0.277 32.237 32.500 0.023 0.000 0.714 6 K HN 0.428 nan 8.250 nan 0.000 0.440 7 T N -0.713 113.880 114.554 0.065 0.000 2.788 7 T HA -0.133 4.219 4.350 0.003 0.000 0.268 7 T C 1.903 176.647 174.700 0.073 0.000 1.044 7 T CA 0.881 63.058 62.100 0.129 0.000 1.139 7 T CB -0.180 68.813 68.868 0.208 0.000 0.867 7 T HN 0.158 nan 8.240 nan 0.000 0.454 8 R N 0.545 121.072 120.500 0.045 0.000 2.096 8 R HA 0.147 4.489 4.340 0.003 0.000 0.235 8 R C 2.508 178.793 176.300 -0.026 0.000 1.127 8 R CA 1.508 57.621 56.100 0.021 0.000 0.968 8 R CB -0.561 29.750 30.300 0.018 0.000 0.861 8 R HN 0.454 nan 8.270 nan 0.000 0.440 9 I N 0.467 121.012 120.570 -0.041 0.000 2.202 9 I HA -0.263 3.909 4.170 0.003 0.000 0.242 9 I C 2.151 178.195 176.117 -0.122 0.000 1.091 9 I CA 1.326 62.588 61.300 -0.064 0.000 1.368 9 I CB -0.211 37.760 38.000 -0.049 0.000 1.058 9 I HN 0.115 nan 8.210 nan 0.000 0.410 10 I N 0.629 121.085 120.570 -0.191 0.000 2.361 10 I HA -0.284 3.888 4.170 0.003 0.000 0.251 10 I C 2.365 178.191 176.117 -0.485 0.000 1.133 10 I CA 1.012 62.089 61.300 -0.372 0.000 1.413 10 I CB -0.614 37.060 38.000 -0.542 0.000 1.073 10 I HN 0.346 nan 8.210 nan 0.000 0.424 11 N N 1.041 119.523 118.700 -0.363 0.000 2.104 11 N HA -0.194 4.548 4.740 0.003 0.000 0.190 11 N C 2.070 177.525 175.510 -0.091 0.000 1.024 11 N CA 2.048 55.009 53.050 -0.148 0.000 0.853 11 N CB -0.067 38.443 38.487 0.038 0.000 1.008 11 N HN 0.428 nan 8.380 nan 0.000 0.424 12 S N -0.047 115.603 115.700 -0.084 0.000 2.402 12 S HA -0.107 4.365 4.470 0.003 0.000 0.229 12 S C 2.137 176.698 174.600 -0.066 0.000 1.021 12 S CA 0.756 58.922 58.200 -0.057 0.000 0.974 12 S CB -0.311 62.862 63.200 -0.046 0.000 0.800 12 S HN 0.381 nan 8.310 nan 0.000 0.484 13 M N 0.333 119.876 119.600 -0.096 0.000 2.159 13 M HA 0.018 4.500 4.480 0.003 0.000 0.263 13 M C 2.031 178.287 176.300 -0.073 0.000 1.063 13 M CA 1.302 56.551 55.300 -0.086 0.000 1.110 13 M CB -0.242 32.296 32.600 -0.104 0.000 1.374 13 M HN 0.443 nan 8.290 nan 0.000 0.411 14 L N 0.697 121.872 121.223 -0.080 0.000 2.056 14 L HA -0.196 4.146 4.340 0.003 0.000 0.207 14 L C 2.339 179.195 176.870 -0.023 0.000 1.078 14 L CA 1.852 56.669 54.840 -0.039 0.000 0.749 14 L CB -0.834 41.217 42.059 -0.015 0.000 0.901 14 L HN 0.347 nan 8.230 nan 0.000 0.433 15 Q N -0.304 119.482 119.800 -0.024 0.000 2.167 15 Q HA -0.024 4.318 4.340 0.003 0.000 0.202 15 Q C 2.290 178.277 176.000 -0.022 0.000 0.970 15 Q CA 1.429 57.223 55.803 -0.015 0.000 0.855 15 Q CB -0.709 28.022 28.738 -0.011 0.000 0.911 15 Q HN 0.634 nan 8.270 nan 0.000 0.438 16 A N 1.248 124.048 122.820 -0.033 0.000 2.070 16 A HA -0.048 4.274 4.320 0.003 0.000 0.220 16 A C 2.298 179.858 177.584 -0.039 0.000 1.159 16 A CA 1.494 53.509 52.037 -0.036 0.000 0.656 16 A CB -0.524 18.450 19.000 -0.044 0.000 0.800 16 A HN 0.344 nan 8.150 nan 0.000 0.453 17 A N -0.038 122.758 122.820 -0.040 0.000 2.076 17 A HA 0.143 4.465 4.320 0.003 0.000 0.220 17 A C 2.369 179.933 177.584 -0.034 0.000 1.160 17 A CA 1.869 53.879 52.037 -0.044 0.000 0.653 17 A CB -0.933 18.043 19.000 -0.039 0.000 0.801 17 A HN 1.069 nan 8.150 nan 0.000 0.455 18 A N -0.361 122.444 122.820 -0.024 0.000 1.862 18 A HA 0.025 4.347 4.320 0.003 0.000 0.217 18 A C 2.046 179.618 177.584 -0.021 0.000 1.251 18 A CA 1.933 53.959 52.037 -0.018 0.000 0.673 18 A CB -1.312 17.680 19.000 -0.014 0.000 0.843 18 A HN 1.105 nan 8.150 nan 0.000 0.458 19 G N -1.131 107.655 108.800 -0.022 0.000 4.098 19 G HA2 0.458 4.420 3.960 0.003 0.000 0.300 19 G HA3 0.458 4.420 3.960 0.003 0.000 0.300 19 G C 0.052 174.936 174.900 -0.027 0.000 1.187 19 G CA -0.247 44.840 45.100 -0.021 0.000 0.964 19 G HN 0.245 nan 8.290 nan 0.000 0.559 20 K N 0.500 120.879 120.400 -0.035 0.000 2.435 20 K HA 0.457 4.779 4.320 0.003 0.000 0.251 20 K C -2.796 173.772 176.600 -0.052 0.000 0.954 20 K CA -1.692 54.570 56.287 -0.043 0.000 0.820 20 K CB 2.761 35.232 32.500 -0.049 0.000 1.292 20 K HN -0.093 nan 8.250 nan 0.000 0.436 21 P HA 0.103 nan 4.420 nan 0.000 0.272 21 P C -0.410 176.823 177.300 -0.111 0.000 1.240 21 P CA -0.576 62.483 63.100 -0.068 0.000 0.791 21 P CB 0.445 32.112 31.700 -0.054 0.000 0.978 22 V N 2.616 122.438 119.914 -0.153 0.000 2.585 22 V HA 0.093 4.215 4.120 0.003 0.000 0.296 22 V C 0.661 176.564 176.094 -0.318 0.000 1.035 22 V CA 0.558 62.687 62.300 -0.286 0.000 1.084 22 V CB -0.237 31.349 31.823 -0.395 0.000 0.953 22 V HN 0.583 nan 8.190 nan 0.000 0.483 23 N N 3.783 122.279 118.700 -0.340 0.000 2.609 23 N HA 0.313 5.055 4.740 0.003 0.000 0.268 23 N C 0.175 175.556 175.510 -0.214 0.000 1.106 23 N CA -0.490 52.425 53.050 -0.226 0.000 0.823 23 N CB 0.983 39.402 38.487 -0.114 0.000 1.263 23 N HN 0.365 nan 8.380 nan 0.000 0.533 24 F N 2.020 121.970 119.950 0.001 0.000 2.186 24 F HA 0.003 4.531 4.527 0.003 0.000 0.299 24 F C 2.348 178.139 175.800 -0.014 0.000 1.090 24 F CA 0.964 58.968 58.000 0.007 0.000 1.307 24 F CB 0.036 39.054 39.000 0.030 0.000 1.019 24 F HN 0.457 nan 8.300 nan 0.000 0.489 25 K N 0.746 121.227 120.400 0.134 0.000 2.032 25 K HA -0.263 4.059 4.320 0.003 0.000 0.209 25 K C 2.164 178.750 176.600 -0.023 0.000 1.048 25 K CA 1.899 58.194 56.287 0.015 0.000 0.927 25 K CB -0.283 32.200 32.500 -0.029 0.000 0.712 25 K HN 0.340 nan 8.250 nan 0.000 0.441 26 E N 0.201 120.386 120.200 -0.026 0.000 2.077 26 E HA -0.199 4.153 4.350 0.003 0.000 0.193 26 E C 2.043 178.623 176.600 -0.033 0.000 0.989 26 E CA 1.308 57.683 56.400 -0.042 0.000 0.800 26 E CB -0.025 29.644 29.700 -0.053 0.000 0.746 26 E HN 0.373 nan 8.360 nan 0.000 0.452 27 M N 0.263 119.855 119.600 -0.015 0.000 2.117 27 M HA -0.151 4.331 4.480 0.003 0.000 0.262 27 M C 2.499 178.807 176.300 0.013 0.000 1.065 27 M CA 1.445 56.747 55.300 0.002 0.000 1.114 27 M CB -0.258 32.365 32.600 0.039 0.000 1.361 27 M HN 0.218 nan 8.290 nan 0.000 0.408 28 A N 0.433 123.268 122.820 0.026 0.000 1.908 28 A HA -0.196 4.126 4.320 0.003 0.000 0.218 28 A C 1.900 179.456 177.584 -0.045 0.000 1.181 28 A CA 1.865 53.899 52.037 -0.005 0.000 0.627 28 A CB -0.708 18.280 19.000 -0.020 0.000 0.818 28 A HN 0.547 nan 8.150 nan 0.000 0.445 29 E N -0.951 119.214 120.200 -0.058 0.000 2.077 29 E HA -0.127 4.225 4.350 0.003 0.000 0.193 29 E C 2.113 178.686 176.600 -0.045 0.000 0.989 29 E CA 1.580 57.942 56.400 -0.064 0.000 0.800 29 E CB -0.322 29.337 29.700 -0.069 0.000 0.746 29 E HN 0.601 nan 8.360 nan 0.000 0.452 30 T N 1.626 116.157 114.554 -0.039 0.000 2.684 30 T HA -0.138 4.214 4.350 0.003 0.000 0.267 30 T C 1.947 176.630 174.700 -0.028 0.000 1.036 30 T CA 0.922 63.001 62.100 -0.036 0.000 1.148 30 T CB -0.222 68.621 68.868 -0.042 0.000 0.863 30 T HN 0.089 nan 8.240 nan 0.000 0.436 31 L N 0.576 121.788 121.223 -0.018 0.000 2.083 31 L HA -0.063 4.279 4.340 0.003 0.000 0.209 31 L C 2.891 179.765 176.870 0.006 0.000 1.083 31 L CA 1.194 56.034 54.840 -0.001 0.000 0.752 31 L CB -0.574 41.495 42.059 0.016 0.000 0.899 31 L HN 0.202 nan 8.230 nan 0.000 0.433 32 R N 0.501 120.993 120.500 -0.012 0.000 2.096 32 R HA -0.211 4.131 4.340 0.003 0.000 0.240 32 R C 1.723 178.018 176.300 -0.008 0.000 1.139 32 R CA 2.250 58.341 56.100 -0.015 0.000 0.952 32 R CB -0.184 30.088 30.300 -0.047 0.000 0.854 32 R HN 0.323 nan 8.270 nan 0.000 0.436 33 D N -0.329 120.061 120.400 -0.017 0.000 2.149 33 D HA -0.073 4.569 4.640 0.003 0.000 0.201 33 D C 1.959 178.254 176.300 -0.009 0.000 0.972 33 D CA 0.856 54.847 54.000 -0.016 0.000 0.835 33 D CB 0.035 40.822 40.800 -0.023 0.000 0.966 33 D HN 0.107 nan 8.370 nan 0.000 0.476 34 V N 0.960 120.871 119.914 -0.006 0.000 2.346 34 V HA -0.121 4.001 4.120 0.003 0.000 0.244 34 V C 2.395 178.500 176.094 0.018 0.000 1.037 34 V CA 1.022 63.322 62.300 -0.000 0.000 1.029 34 V CB -0.172 31.646 31.823 -0.009 0.000 0.663 34 V HN 0.153 nan 8.190 nan 0.000 0.454 35 I N -0.648 119.944 120.570 0.036 0.000 2.716 35 I HA -0.009 4.163 4.170 0.003 0.000 0.259 35 I C 0.654 176.800 176.117 0.048 0.000 1.172 35 I CA 0.679 62.020 61.300 0.068 0.000 1.478 35 I CB 0.011 38.081 38.000 0.117 0.000 1.104 35 I HN 0.335 nan 8.210 nan 0.000 0.439 36 D N 1.735 122.151 120.400 0.027 0.000 3.241 36 D HA -0.167 4.475 4.640 0.003 0.000 0.248 36 D C -0.408 175.897 176.300 0.009 0.000 1.093 36 D CA 0.689 54.691 54.000 0.003 0.000 0.940 36 D CB -0.639 40.150 40.800 -0.019 0.000 0.980 36 D HN 0.309 nan 8.370 nan 0.000 0.421 37 S N 0.942 116.668 115.700 0.044 0.000 2.567 37 S HA 0.444 4.916 4.470 0.003 0.000 0.270 37 S C -0.806 173.834 174.600 0.067 0.000 1.152 37 S CA -0.829 57.430 58.200 0.099 0.000 0.835 37 S CB 0.883 64.230 63.200 0.246 0.000 1.115 37 S HN 0.230 nan 8.310 nan 0.000 0.459 38 N N 2.130 120.883 118.700 0.089 0.000 2.479 38 N HA 0.352 5.094 4.740 0.003 0.000 0.257 38 N C -0.701 174.763 175.510 -0.077 0.000 1.232 38 N CA 0.188 53.225 53.050 -0.022 0.000 0.920 38 N CB 0.171 38.713 38.487 0.091 0.000 1.105 38 N HN 0.533 nan 8.380 nan 0.000 0.444 39 I N 2.258 122.614 120.570 -0.356 0.000 2.534 39 I HA 0.374 4.546 4.170 0.003 0.000 0.288 39 I C -0.984 174.845 176.117 -0.480 0.000 1.077 39 I CA -0.419 60.746 61.300 -0.224 0.000 1.051 39 I CB 0.832 38.782 38.000 -0.083 0.000 1.234 39 I HN 0.284 nan 8.210 nan 0.000 0.425 40 F N 5.072 125.107 119.950 0.141 0.000 2.539 40 F HA 0.531 5.060 4.527 0.003 0.000 0.318 40 F C 0.043 175.910 175.800 0.112 0.000 1.135 40 F CA -1.032 57.052 58.000 0.140 0.000 0.915 40 F CB 2.037 41.095 39.000 0.096 0.000 1.176 40 F HN -0.031 nan 8.300 nan 0.000 0.440 41 V N 4.508 124.563 119.914 0.236 0.000 2.347 41 V HA 0.611 4.733 4.120 0.003 0.000 0.280 41 V C -0.411 175.730 176.094 0.078 0.000 1.021 41 V CA -0.759 61.616 62.300 0.125 0.000 0.847 41 V CB 1.457 33.310 31.823 0.049 0.000 0.990 41 V HN 0.621 nan 8.190 nan 0.000 0.444 42 V N 2.632 122.610 119.914 0.106 0.000 2.769 42 V HA 0.871 4.993 4.120 0.003 0.000 0.312 42 V C 0.267 176.393 176.094 0.053 0.000 1.061 42 V CA -0.434 61.922 62.300 0.094 0.000 0.931 42 V CB 1.995 33.960 31.823 0.237 0.000 1.010 42 V HN 0.863 nan 8.190 nan 0.000 0.433 43 S N 3.733 119.445 115.700 0.021 0.000 2.617 43 S HA 0.295 4.767 4.470 0.003 0.000 0.259 43 S C 1.133 175.781 174.600 0.079 0.000 1.301 43 S CA 0.059 58.271 58.200 0.019 0.000 0.984 43 S CB 0.774 63.970 63.200 -0.006 0.000 0.954 43 S HN 1.078 nan 8.310 nan 0.000 0.572 44 R N 0.741 121.292 120.500 0.084 0.000 2.120 44 R HA 0.002 4.344 4.340 0.003 0.000 0.234 44 R C 1.493 177.841 176.300 0.079 0.000 1.123 44 R CA 1.237 57.411 56.100 0.124 0.000 0.975 44 R CB -0.413 29.968 30.300 0.135 0.000 0.866 44 R HN 0.754 nan 8.270 nan 0.000 0.446 45 R N -0.784 119.744 120.500 0.047 0.000 2.356 45 R HA 0.098 4.440 4.340 0.003 0.000 0.234 45 R C 0.782 177.123 176.300 0.067 0.000 0.929 45 R CA 0.532 56.648 56.100 0.026 0.000 1.084 45 R CB 0.344 30.648 30.300 0.007 0.000 1.105 45 R HN 0.475 nan 8.270 nan 0.000 0.515 46 G N 1.905 110.774 108.800 0.115 0.000 2.157 46 G HA2 -0.342 3.620 3.960 0.003 0.000 0.248 46 G HA3 -0.342 3.620 3.960 0.003 0.000 0.248 46 G C 0.040 175.031 174.900 0.152 0.000 0.979 46 G CA 0.136 45.362 45.100 0.209 0.000 0.650 46 G HN 0.354 nan 8.290 nan 0.000 0.529 47 K N 0.294 120.735 120.400 0.068 0.000 2.298 47 K HA 0.551 4.873 4.320 0.003 0.000 0.280 47 K C 0.505 177.097 176.600 -0.013 0.000 1.032 47 K CA -0.935 55.358 56.287 0.011 0.000 0.958 47 K CB 0.479 32.977 32.500 -0.003 0.000 0.978 47 K HN 0.205 nan 8.250 nan 0.000 0.472 48 L N 6.245 127.439 121.223 -0.047 0.000 2.433 48 L HA 0.076 4.418 4.340 0.003 0.000 0.275 48 L C 0.289 177.138 176.870 -0.035 0.000 1.128 48 L CA 0.557 55.375 54.840 -0.038 0.000 0.875 48 L CB 0.367 42.388 42.059 -0.063 0.000 1.171 48 L HN 0.839 nan 8.230 nan 0.000 0.463 49 L N 4.613 125.781 121.223 -0.092 0.000 2.253 49 L HA 0.454 4.796 4.340 0.003 0.000 0.205 49 L C 1.033 177.884 176.870 -0.033 0.000 1.078 49 L CA 0.484 55.178 54.840 -0.243 0.000 0.805 49 L CB -0.289 41.302 42.059 -0.781 0.000 0.963 49 L HN 0.812 nan 8.230 nan 0.000 0.459 50 G N -1.221 107.623 108.800 0.075 0.000 2.489 50 G HA2 0.453 4.415 3.960 0.003 0.000 0.291 50 G HA3 0.453 4.415 3.960 0.003 0.000 0.291 50 G C -2.180 172.875 174.900 0.257 0.000 1.487 50 G CA -0.338 44.877 45.100 0.191 0.000 0.795 50 G HN 0.034 nan 8.290 nan 0.000 0.513 51 Y N -1.851 118.451 120.300 0.003 0.000 2.656 51 Y HA 0.863 5.414 4.550 0.003 0.000 0.334 51 Y C -0.783 175.027 175.900 -0.151 0.000 1.179 51 Y CA -1.051 56.981 58.100 -0.114 0.000 1.050 51 Y CB 1.636 40.045 38.460 -0.085 0.000 1.308 51 Y HN 1.043 nan 8.280 nan 0.000 0.456 52 S N 1.576 117.106 115.700 -0.283 0.000 2.543 52 S HA 0.728 5.200 4.470 0.003 0.000 0.271 52 S C -1.888 172.589 174.600 -0.205 0.000 1.148 52 S CA -0.566 57.460 58.200 -0.291 0.000 0.914 52 S CB 0.976 64.053 63.200 -0.205 0.000 1.096 52 S HN 0.677 nan 8.310 nan 0.000 0.471 53 I N 4.501 125.008 120.570 -0.105 0.000 2.436 53 I HA 0.418 4.590 4.170 0.003 0.000 0.289 53 I C 0.339 176.445 176.117 -0.017 0.000 1.010 53 I CA -0.580 60.702 61.300 -0.031 0.000 1.098 53 I CB 1.937 39.989 38.000 0.087 0.000 1.266 53 I HN 0.756 nan 8.210 nan 0.000 0.434 54 N N 5.423 124.120 118.700 -0.006 0.000 2.171 54 N HA 0.041 4.783 4.740 0.003 0.000 0.212 54 N C -0.557 174.962 175.510 0.015 0.000 1.184 54 N CA -0.243 52.806 53.050 -0.000 0.000 0.888 54 N CB 0.681 39.161 38.487 -0.011 0.000 1.038 54 N HN 0.701 nan 8.380 nan 0.000 0.517 55 Q N 0.017 119.838 119.800 0.036 0.000 2.334 55 Q HA 0.266 4.608 4.340 0.003 0.000 0.249 55 Q C -1.416 174.625 176.000 0.067 0.000 0.909 55 Q CA -0.738 55.090 55.803 0.042 0.000 0.823 55 Q CB 1.120 29.879 28.738 0.034 0.000 1.353 55 Q HN -0.086 nan 8.270 nan 0.000 0.433 56 Q N 2.964 122.799 119.800 0.059 0.000 2.311 56 Q HA 0.348 4.690 4.340 0.003 0.000 0.272 56 Q C -0.427 175.614 176.000 0.068 0.000 1.012 56 Q CA 0.590 56.435 55.803 0.070 0.000 0.891 56 Q CB 0.910 29.680 28.738 0.053 0.000 1.201 56 Q HN 0.626 nan 8.270 nan 0.000 0.391 57 I N 1.746 122.365 120.570 0.082 0.000 2.499 57 I HA 0.140 4.312 4.170 0.003 0.000 0.288 57 I C 0.296 176.444 176.117 0.052 0.000 1.048 57 I CA -0.668 60.675 61.300 0.071 0.000 1.062 57 I CB 2.050 40.108 38.000 0.097 0.000 1.238 57 I HN 0.290 nan 8.210 nan 0.000 0.426 58 E N 5.961 126.183 120.200 0.036 0.000 2.081 58 E HA 0.075 4.427 4.350 0.003 0.000 0.270 58 E C -0.882 175.723 176.600 0.010 0.000 1.180 58 E CA 0.217 56.629 56.400 0.020 0.000 0.926 58 E CB 0.458 30.168 29.700 0.017 0.000 1.035 58 E HN 0.361 nan 8.360 nan 0.000 0.418 59 N N 4.151 122.845 118.700 -0.010 0.000 2.594 59 N HA 0.047 4.789 4.740 0.003 0.000 0.280 59 N C -0.273 175.195 175.510 -0.070 0.000 1.156 59 N CA -0.327 52.700 53.050 -0.038 0.000 0.831 59 N CB 0.906 39.364 38.487 -0.048 0.000 1.379 59 N HN 0.146 nan 8.380 nan 0.000 0.536 60 D N 1.431 121.793 120.400 -0.062 0.000 2.144 60 D HA -0.126 4.516 4.640 0.003 0.000 0.200 60 D C 1.693 177.921 176.300 -0.118 0.000 0.978 60 D CA 0.870 54.825 54.000 -0.075 0.000 0.833 60 D CB 0.456 41.225 40.800 -0.052 0.000 0.961 60 D HN 0.469 nan 8.370 nan 0.000 0.470 61 R N 0.600 121.018 120.500 -0.137 0.000 2.083 61 R HA -0.064 4.278 4.340 0.003 0.000 0.237 61 R C 2.016 178.168 176.300 -0.247 0.000 1.137 61 R CA 1.225 57.203 56.100 -0.203 0.000 0.951 61 R CB -0.529 29.643 30.300 -0.214 0.000 0.851 61 R HN 0.064 nan 8.270 nan 0.000 0.434 62 M N 0.320 119.774 119.600 -0.244 0.000 2.175 62 M HA -0.059 4.423 4.480 0.003 0.000 0.264 62 M C 1.996 178.102 176.300 -0.323 0.000 1.063 62 M CA 1.490 56.580 55.300 -0.351 0.000 1.119 62 M CB -0.826 31.538 32.600 -0.392 0.000 1.377 62 M HN 0.025 nan 8.290 nan 0.000 0.415 63 K N 1.033 121.307 120.400 -0.210 0.000 2.032 63 K HA -0.173 4.149 4.320 0.003 0.000 0.209 63 K C 1.965 178.453 176.600 -0.186 0.000 1.048 63 K CA 1.703 57.892 56.287 -0.164 0.000 0.927 63 K CB -0.327 32.114 32.500 -0.099 0.000 0.712 63 K HN 0.233 nan 8.250 nan 0.000 0.441 64 K N -0.282 120.003 120.400 -0.191 0.000 2.057 64 K HA -0.120 4.202 4.320 0.003 0.000 0.207 64 K C 2.148 178.596 176.600 -0.254 0.000 1.049 64 K CA 1.454 57.629 56.287 -0.186 0.000 0.931 64 K CB -0.187 32.214 32.500 -0.165 0.000 0.714 64 K HN 0.188 nan 8.250 nan 0.000 0.440 65 M N 1.301 120.675 119.600 -0.377 0.000 2.080 65 M HA -0.198 4.284 4.480 0.003 0.000 0.260 65 M C 1.844 177.883 176.300 -0.435 0.000 1.068 65 M CA 1.642 56.610 55.300 -0.552 0.000 1.109 65 M CB -0.492 31.502 32.600 -1.010 0.000 1.342 65 M HN 0.254 nan 8.290 nan 0.000 0.405 66 L N -0.124 120.863 121.223 -0.393 0.000 2.046 66 L HA -0.240 4.102 4.340 0.003 0.000 0.208 66 L C 2.299 179.047 176.870 -0.203 0.000 1.077 66 L CA 1.555 56.192 54.840 -0.338 0.000 0.747 66 L CB -0.782 41.048 42.059 -0.381 0.000 0.896 66 L HN 0.364 nan 8.230 nan 0.000 0.432 67 E N 0.014 120.114 120.200 -0.166 0.000 2.077 67 E HA -0.213 4.139 4.350 0.003 0.000 0.193 67 E C 1.528 178.070 176.600 -0.097 0.000 0.989 67 E CA 1.340 57.677 56.400 -0.105 0.000 0.800 67 E CB -0.046 29.600 29.700 -0.090 0.000 0.746 67 E HN 0.474 nan 8.360 nan 0.000 0.452 68 D N -0.258 120.065 120.400 -0.128 0.000 2.347 68 D HA -0.009 4.633 4.640 0.003 0.000 0.213 68 D C 0.442 176.680 176.300 -0.103 0.000 0.985 68 D CA 0.261 54.198 54.000 -0.105 0.000 0.879 68 D CB 0.119 40.850 40.800 -0.115 0.000 0.919 68 D HN -0.058 nan 8.370 nan 0.000 0.526 69 R N -0.404 120.016 120.500 -0.132 0.000 3.770 69 R HA -0.233 4.109 4.340 0.003 0.000 0.305 69 R C -0.672 175.552 176.300 -0.127 0.000 1.184 69 R CA 0.839 56.872 56.100 -0.113 0.000 0.823 69 R CB -1.451 28.820 30.300 -0.049 0.000 1.285 69 R HN 0.239 nan 8.270 nan 0.000 0.499 70 Q N -1.009 118.674 119.800 -0.194 0.000 2.574 70 Q HA 0.389 4.731 4.340 0.003 0.000 0.265 70 Q C -1.548 174.330 176.000 -0.204 0.000 0.975 70 Q CA -0.628 55.093 55.803 -0.138 0.000 0.923 70 Q CB 0.660 29.367 28.738 -0.053 0.000 1.518 70 Q HN 0.039 nan 8.270 nan 0.000 0.401 71 F N 3.503 123.424 119.950 -0.049 0.000 2.382 71 F HA 0.543 5.072 4.527 0.003 0.000 0.331 71 F C -1.587 174.210 175.800 -0.005 0.000 1.121 71 F CA -1.641 56.327 58.000 -0.054 0.000 1.183 71 F CB 0.602 39.611 39.000 0.016 0.000 1.207 71 F HN 0.464 nan 8.300 nan 0.000 0.555 72 P HA -0.022 nan 4.420 nan 0.000 0.270 72 P C 0.755 178.198 177.300 0.237 0.000 1.223 72 P CA -0.095 63.130 63.100 0.209 0.000 0.785 72 P CB 0.578 32.423 31.700 0.242 0.000 0.923 73 E N 1.793 122.076 120.200 0.139 0.000 2.070 73 E HA -0.290 4.062 4.350 0.003 0.000 0.197 73 E C 1.576 178.213 176.600 0.062 0.000 1.004 73 E CA 1.901 58.350 56.400 0.081 0.000 0.805 73 E CB -0.166 29.556 29.700 0.037 0.000 0.744 73 E HN 0.594 nan 8.360 nan 0.000 0.451 74 E N -1.098 119.142 120.200 0.066 0.000 2.077 74 E HA -0.203 4.149 4.350 0.003 0.000 0.193 74 E C 2.035 178.553 176.600 -0.138 0.000 0.989 74 E CA 1.135 57.501 56.400 -0.056 0.000 0.800 74 E CB -0.209 29.427 29.700 -0.105 0.000 0.746 74 E HN 0.327 nan 8.360 nan 0.000 0.452 75 Y N 0.565 120.851 120.300 -0.023 0.000 2.200 75 Y HA -0.134 4.418 4.550 0.003 0.000 0.290 75 Y C 2.685 178.493 175.900 -0.155 0.000 1.137 75 Y CA 1.659 59.711 58.100 -0.080 0.000 1.163 75 Y CB -0.569 37.822 38.460 -0.115 0.000 0.988 75 Y HN 0.066 nan 8.280 nan 0.000 0.518 76 T N 0.103 114.704 114.554 0.079 0.000 2.746 76 T HA -0.229 4.123 4.350 0.003 0.000 0.267 76 T C 1.923 176.627 174.700 0.008 0.000 1.039 76 T CA 1.688 63.817 62.100 0.049 0.000 1.142 76 T CB -0.225 68.699 68.868 0.093 0.000 0.866 76 T HN 0.249 nan 8.240 nan 0.000 0.444 77 K N 0.983 121.361 120.400 -0.035 0.000 2.009 77 K HA -0.172 4.150 4.320 0.003 0.000 0.210 77 K C 2.166 178.708 176.600 -0.096 0.000 1.049 77 K CA 1.549 57.802 56.287 -0.056 0.000 0.929 77 K CB -0.141 32.307 32.500 -0.087 0.000 0.714 77 K HN 0.147 nan 8.250 nan 0.000 0.440 78 N N 1.050 119.585 118.700 -0.275 0.000 2.120 78 N HA -0.153 4.589 4.740 0.003 0.000 0.188 78 N C 1.955 177.096 175.510 -0.615 0.000 1.024 78 N CA 1.091 53.777 53.050 -0.607 0.000 0.852 78 N CB -0.296 37.550 38.487 -1.070 0.000 1.003 78 N HN 0.210 nan 8.380 nan 0.000 0.424 79 L N -0.332 120.715 121.223 -0.294 0.000 2.042 79 L HA -0.171 4.171 4.340 0.003 0.000 0.210 79 L C 2.209 179.098 176.870 0.032 0.000 1.076 79 L CA 1.083 55.926 54.840 0.006 0.000 0.749 79 L CB -0.483 41.620 42.059 0.072 0.000 0.893 79 L HN 0.078 nan 8.230 nan 0.000 0.432 80 F N 0.760 120.657 119.950 -0.088 0.000 2.202 80 F HA -0.234 4.294 4.527 0.002 0.000 0.301 80 F C 2.292 178.052 175.800 -0.067 0.000 1.082 80 F CA 1.478 59.445 58.000 -0.056 0.000 1.313 80 F CB -0.179 38.789 39.000 -0.054 0.000 1.024 80 F HN 0.136 nan 8.300 nan 0.000 0.495 81 N N 0.402 119.066 118.700 -0.060 0.000 2.521 81 N HA -0.018 4.724 4.740 0.003 0.000 0.188 81 N C -0.240 175.186 175.510 -0.140 0.000 1.146 81 N CA 0.269 53.241 53.050 -0.131 0.000 0.893 81 N CB 0.227 38.646 38.487 -0.112 0.000 0.975 81 N HN 0.006 nan 8.380 nan 0.000 0.451 82 V N 3.634 123.484 119.914 -0.106 0.000 2.387 82 V HA 0.093 4.215 4.120 0.003 0.000 0.260 82 V C -1.321 174.727 176.094 -0.076 0.000 1.054 82 V CA -0.840 61.448 62.300 -0.020 0.000 0.967 82 V CB 1.277 33.160 31.823 0.101 0.000 1.036 82 V HN 0.069 nan 8.190 nan 0.000 0.481 83 P HA 0.055 nan 4.420 nan 0.000 0.230 83 P C 0.235 177.498 177.300 -0.062 0.000 1.168 83 P CA 0.598 63.638 63.100 -0.101 0.000 0.793 83 P CB 0.534 32.184 31.700 -0.083 0.000 0.851 84 E N -2.599 117.584 120.200 -0.029 0.000 2.454 84 E HA 0.345 4.697 4.350 0.003 0.000 0.279 84 E C -1.117 175.480 176.600 -0.005 0.000 1.029 84 E CA -0.922 55.467 56.400 -0.018 0.000 0.831 84 E CB 0.136 29.827 29.700 -0.016 0.000 1.405 84 E HN -0.398 nan 8.360 nan 0.000 0.463 85 T N 1.283 115.831 114.554 -0.010 0.000 2.905 85 T HA 0.126 4.478 4.350 0.003 0.000 0.299 85 T C -0.238 174.446 174.700 -0.028 0.000 1.024 85 T CA 0.443 62.531 62.100 -0.019 0.000 1.151 85 T CB 0.371 69.224 68.868 -0.024 0.000 0.987 85 T HN 0.391 nan 8.240 nan 0.000 0.535 86 S N 2.521 118.194 115.700 -0.046 0.000 2.707 86 S HA 0.571 5.043 4.470 0.003 0.000 0.312 86 S C -0.195 174.312 174.600 -0.155 0.000 1.116 86 S CA -0.886 57.267 58.200 -0.079 0.000 1.078 86 S CB 0.467 63.640 63.200 -0.044 0.000 0.997 86 S HN 0.808 nan 8.310 nan 0.000 0.477 87 S N 3.676 119.282 115.700 -0.157 0.000 2.621 87 S HA 0.576 5.048 4.470 0.003 0.000 0.302 87 S C 0.003 174.508 174.600 -0.158 0.000 1.093 87 S CA -0.738 57.359 58.200 -0.172 0.000 1.017 87 S CB 0.596 63.739 63.200 -0.095 0.000 1.077 87 S HN 0.885 nan 8.310 nan 0.000 0.517 88 N N -0.261 118.384 118.700 -0.091 0.000 2.740 88 N HA -0.134 4.608 4.740 0.003 0.000 0.248 88 N C -0.971 174.433 175.510 -0.176 0.000 1.062 88 N CA 0.412 53.453 53.050 -0.015 0.000 0.704 88 N CB -1.511 36.995 38.487 0.031 0.000 0.968 88 N HN 0.615 nan 8.380 nan 0.000 0.547 89 L N 0.716 121.733 121.223 -0.344 0.000 2.367 89 L HA 0.300 4.642 4.340 0.003 0.000 0.275 89 L C 0.680 177.278 176.870 -0.455 0.000 1.129 89 L CA -0.009 54.434 54.840 -0.662 0.000 0.839 89 L CB 0.386 41.681 42.059 -1.273 0.000 1.133 89 L HN 0.271 nan 8.230 nan 0.000 0.453 90 D N 1.623 121.811 120.400 -0.353 0.000 2.744 90 D HA 0.148 4.790 4.640 0.003 0.000 0.304 90 D C 0.642 176.931 176.300 -0.018 0.000 1.179 90 D CA -0.799 53.138 54.000 -0.104 0.000 1.024 90 D CB 0.847 41.627 40.800 -0.033 0.000 1.453 90 D HN 0.366 nan 8.370 nan 0.000 0.529 91 I N -0.377 120.239 120.570 0.077 0.000 2.423 91 I HA -0.198 3.974 4.170 0.003 0.000 0.254 91 I C 0.458 176.624 176.117 0.083 0.000 1.151 91 I CA 1.119 62.487 61.300 0.114 0.000 1.421 91 I CB -0.080 37.976 38.000 0.093 0.000 1.079 91 I HN 0.239 nan 8.210 nan 0.000 0.431 92 N N 0.721 119.447 118.700 0.043 0.000 2.322 92 N HA 0.082 4.824 4.740 0.003 0.000 0.194 92 N C 0.162 175.692 175.510 0.033 0.000 1.126 92 N CA 0.097 53.169 53.050 0.037 0.000 0.845 92 N CB 0.210 38.711 38.487 0.023 0.000 0.976 92 N HN 0.147 nan 8.380 nan 0.000 0.475 93 S N 0.967 116.678 115.700 0.019 0.000 2.562 93 S HA 0.074 4.546 4.470 0.003 0.000 0.281 93 S C 0.424 175.105 174.600 0.136 0.000 1.333 93 S CA 0.041 58.251 58.200 0.016 0.000 1.052 93 S CB 0.881 63.992 63.200 -0.147 0.000 0.884 93 S HN 0.168 nan 8.310 nan 0.000 0.506 94 E N 2.271 122.545 120.200 0.124 0.000 2.070 94 E HA 0.420 4.772 4.350 0.003 0.000 0.261 94 E C -0.851 175.872 176.600 0.204 0.000 0.926 94 E CA -0.404 56.077 56.400 0.133 0.000 0.760 94 E CB 0.632 30.374 29.700 0.069 0.000 1.133 94 E HN 0.633 nan 8.360 nan 0.000 0.420 95 Y N -0.581 119.717 120.300 -0.003 0.000 2.905 95 Y HA 0.439 4.991 4.550 0.003 0.000 0.322 95 Y C 0.395 176.310 175.900 0.026 0.000 1.455 95 Y CA -0.662 57.438 58.100 0.000 0.000 1.083 95 Y CB 1.093 39.539 38.460 -0.023 0.000 1.473 95 Y HN 0.073 nan 8.280 nan 0.000 0.449 96 T N -0.501 113.841 114.554 -0.353 0.000 3.156 96 T HA 0.260 4.612 4.350 0.003 0.000 0.236 96 T C 1.895 176.353 174.700 -0.403 0.000 0.978 96 T CA 1.649 63.552 62.100 -0.328 0.000 1.240 96 T CB -0.880 67.938 68.868 -0.083 0.000 0.951 96 T HN 1.044 nan 8.240 nan 0.000 0.420 97 A N 0.589 123.353 122.820 -0.092 0.000 2.054 97 A HA 0.092 4.414 4.320 0.003 0.000 0.223 97 A C 0.461 178.003 177.584 -0.069 0.000 1.169 97 A CA 1.178 53.249 52.037 0.056 0.000 0.655 97 A CB -0.833 18.354 19.000 0.312 0.000 0.812 97 A HN 0.547 nan 8.150 nan 0.000 0.462 98 F N -0.192 119.671 119.950 -0.144 0.000 2.495 98 F HA 0.462 4.992 4.527 0.004 0.000 0.327 98 F C -2.041 173.628 175.800 -0.218 0.000 1.103 98 F CA -2.918 55.040 58.000 -0.071 0.000 0.949 98 F CB 1.527 40.664 39.000 0.230 0.000 1.142 98 F HN -0.088 nan 8.300 nan 0.000 0.457 99 P HA -0.026 nan 4.420 nan 0.000 0.271 99 P C 0.870 178.193 177.300 0.039 0.000 1.233 99 P CA 0.046 63.120 63.100 -0.043 0.000 0.789 99 P CB 1.321 32.977 31.700 -0.074 0.000 0.951 100 V N 1.297 121.222 119.914 0.018 0.000 2.720 100 V HA -0.201 3.921 4.120 0.003 0.000 0.256 100 V C 2.237 178.365 176.094 0.057 0.000 1.082 100 V CA 2.189 64.525 62.300 0.059 0.000 1.101 100 V CB -1.241 30.605 31.823 0.038 0.000 0.693 100 V HN 0.697 nan 8.190 nan 0.000 0.479 101 E N -0.681 119.531 120.200 0.019 0.000 2.418 101 E HA -0.170 4.182 4.350 0.003 0.000 0.197 101 E C 0.708 177.312 176.600 0.007 0.000 1.026 101 E CA 1.074 57.478 56.400 0.008 0.000 0.862 101 E CB -0.298 29.388 29.700 -0.023 0.000 0.799 101 E HN 0.579 nan 8.360 nan 0.000 0.518 102 N N 0.683 119.387 118.700 0.007 0.000 2.282 102 N HA 0.068 4.810 4.740 0.003 0.000 0.240 102 N C 0.828 176.386 175.510 0.080 0.000 1.182 102 N CA -0.102 52.950 53.050 0.005 0.000 0.874 102 N CB 0.556 38.939 38.487 -0.173 0.000 1.126 102 N HN 0.032 nan 8.380 nan 0.000 0.516 103 R N 1.657 122.224 120.500 0.112 0.000 2.193 103 R HA -0.081 4.261 4.340 0.003 0.000 0.229 103 R C 0.916 177.250 176.300 0.056 0.000 1.110 103 R CA 1.296 57.490 56.100 0.158 0.000 0.988 103 R CB -0.374 30.035 30.300 0.182 0.000 0.871 103 R HN 0.254 nan 8.270 nan 0.000 0.458 104 D N -0.344 120.080 120.400 0.040 0.000 2.309 104 D HA -0.189 4.453 4.640 0.003 0.000 0.212 104 D C 1.666 177.892 176.300 -0.123 0.000 0.968 104 D CA 0.532 54.532 54.000 0.000 0.000 0.882 104 D CB -0.434 40.387 40.800 0.034 0.000 0.918 104 D HN 0.298 nan 8.370 nan 0.000 0.503 105 L N -0.606 120.444 121.223 -0.288 0.000 2.187 105 L HA 0.012 4.354 4.340 0.003 0.000 0.213 105 L C 0.913 177.373 176.870 -0.682 0.000 1.100 105 L CA 1.365 55.837 54.840 -0.614 0.000 0.765 105 L CB -0.466 40.959 42.059 -1.055 0.000 0.904 105 L HN 0.030 nan 8.230 nan 0.000 0.437 106 F N -1.705 118.213 119.950 -0.054 0.000 2.908 106 F HA 0.246 4.774 4.527 0.003 0.000 0.328 106 F C 1.814 177.605 175.800 -0.014 0.000 1.211 106 F CA -0.260 57.710 58.000 -0.050 0.000 1.291 106 F CB -0.320 38.640 39.000 -0.067 0.000 0.962 106 F HN 0.074 nan 8.300 nan 0.000 0.505 107 Q N 1.646 121.491 119.800 0.074 0.000 2.135 107 Q HA -0.046 4.296 4.340 0.003 0.000 0.204 107 Q C 0.542 176.583 176.000 0.068 0.000 0.981 107 Q CA 1.417 57.255 55.803 0.059 0.000 0.856 107 Q CB 0.244 28.991 28.738 0.015 0.000 0.902 107 Q HN 0.495 nan 8.270 nan 0.000 0.425 108 A N -1.646 121.218 122.820 0.073 0.000 2.594 108 A HA 0.641 4.963 4.320 0.003 0.000 0.291 108 A C -0.017 177.620 177.584 0.089 0.000 1.105 108 A CA -0.234 51.845 52.037 0.069 0.000 0.694 108 A CB 1.055 20.085 19.000 0.050 0.000 1.291 108 A HN 0.539 nan 8.150 nan 0.000 0.410 109 G N -1.138 107.708 108.800 0.076 0.000 2.697 109 G HA2 0.047 4.009 3.960 0.003 0.000 0.240 109 G HA3 0.047 4.009 3.960 0.003 0.000 0.240 109 G C -0.592 174.370 174.900 0.103 0.000 1.346 109 G CA 0.056 45.207 45.100 0.086 0.000 0.887 109 G HN 1.401 nan 8.290 nan 0.000 0.569 110 L N 0.141 121.447 121.223 0.138 0.000 2.346 110 L HA 0.672 5.014 4.340 0.003 0.000 0.276 110 L C 0.301 177.353 176.870 0.304 0.000 1.006 110 L CA -0.719 54.228 54.840 0.178 0.000 0.817 110 L CB 2.415 44.587 42.059 0.189 0.000 1.272 110 L HN 0.694 nan 8.230 nan 0.000 0.421 111 T N 0.627 115.277 114.554 0.159 0.000 2.863 111 T HA 0.520 4.872 4.350 0.003 0.000 0.285 111 T C -0.415 174.195 174.700 -0.149 0.000 1.009 111 T CA -0.480 61.680 62.100 0.101 0.000 0.989 111 T CB 1.881 70.882 68.868 0.223 0.000 1.004 111 T HN 0.447 nan 8.240 nan 0.000 0.455 112 T N 3.029 117.378 114.554 -0.341 0.000 2.824 112 T HA 0.599 4.951 4.350 0.003 0.000 0.282 112 T C -0.352 174.233 174.700 -0.192 0.000 0.993 112 T CA -0.495 61.350 62.100 -0.425 0.000 0.967 112 T CB 0.641 68.980 68.868 -0.881 0.000 0.960 112 T HN 0.414 nan 8.240 nan 0.000 0.441 113 I N 3.106 123.614 120.570 -0.103 0.000 2.362 113 I HA 0.480 4.652 4.170 0.003 0.000 0.289 113 I C -0.696 175.418 176.117 -0.006 0.000 0.994 113 I CA -0.943 60.359 61.300 0.003 0.000 1.158 113 I CB 1.675 39.728 38.000 0.089 0.000 1.315 113 I HN 0.244 nan 8.210 nan 0.000 0.451 114 V N 8.138 128.060 119.914 0.014 0.000 2.376 114 V HA 0.314 4.436 4.120 0.003 0.000 0.287 114 V C -2.323 173.793 176.094 0.037 0.000 1.015 114 V CA -1.936 60.373 62.300 0.015 0.000 0.834 114 V CB 1.524 33.354 31.823 0.011 0.000 1.001 114 V HN 0.541 nan 8.190 nan 0.000 0.428 115 P HA 0.170 nan 4.420 nan 0.000 0.265 115 P C -0.372 176.950 177.300 0.037 0.000 1.193 115 P CA 0.289 63.403 63.100 0.023 0.000 0.765 115 P CB 0.469 32.161 31.700 -0.013 0.000 0.823 116 I N 4.749 125.350 120.570 0.052 0.000 2.297 116 I HA 0.294 4.466 4.170 0.003 0.000 0.291 116 I C 0.330 176.481 176.117 0.056 0.000 1.033 116 I CA -0.175 61.163 61.300 0.064 0.000 1.253 116 I CB 0.260 38.309 38.000 0.081 0.000 1.396 116 I HN 0.136 nan 8.210 nan 0.000 0.476 117 I N 5.474 126.075 120.570 0.050 0.000 2.433 117 I HA 0.697 4.869 4.170 0.003 0.000 0.292 117 I C 0.272 176.420 176.117 0.052 0.000 1.001 117 I CA -0.358 60.967 61.300 0.042 0.000 1.119 117 I CB 2.081 40.095 38.000 0.022 0.000 1.289 117 I HN 0.628 nan 8.210 nan 0.000 0.438 118 G N 2.458 111.290 108.800 0.053 0.000 2.753 118 G HA2 0.491 4.453 3.960 0.003 0.000 0.297 118 G HA3 0.491 4.453 3.960 0.003 0.000 0.297 118 G C 0.162 175.091 174.900 0.049 0.000 1.430 118 G CA -0.189 44.944 45.100 0.055 0.000 1.040 118 G HN 0.986 nan 8.290 nan 0.000 0.530 119 G N -0.156 108.669 108.800 0.042 0.000 2.305 119 G HA2 0.200 4.162 3.960 0.003 0.000 0.287 119 G HA3 0.200 4.162 3.960 0.003 0.000 0.287 119 G C 1.622 176.542 174.900 0.033 0.000 1.036 119 G CA 1.424 46.546 45.100 0.036 0.000 0.887 119 G HN 2.683 nan 8.290 nan 0.000 0.505 120 G N -1.674 107.143 108.800 0.029 0.000 2.175 120 G HA2 -0.267 3.695 3.960 0.003 0.000 0.265 120 G HA3 -0.267 3.695 3.960 0.003 0.000 0.265 120 G C 0.166 175.083 174.900 0.029 0.000 0.979 120 G CA 1.272 46.387 45.100 0.024 0.000 0.663 120 G HN 1.048 nan 8.290 nan 0.000 0.533 121 E N -0.866 119.358 120.200 0.040 0.000 2.244 121 E HA 0.553 4.905 4.350 0.003 0.000 0.266 121 E C -0.045 176.590 176.600 0.059 0.000 0.914 121 E CA -1.315 55.118 56.400 0.055 0.000 0.794 121 E CB 1.257 30.997 29.700 0.066 0.000 1.210 121 E HN 0.082 nan 8.360 nan 0.000 0.414 122 R N 2.152 122.699 120.500 0.078 0.000 2.291 122 R HA 0.103 4.445 4.340 0.003 0.000 0.333 122 R C 0.103 176.479 176.300 0.127 0.000 1.082 122 R CA 0.335 56.485 56.100 0.084 0.000 0.948 122 R CB -0.387 29.953 30.300 0.067 0.000 1.009 122 R HN 0.602 nan 8.270 nan 0.000 0.460 123 L N 2.365 123.647 121.223 0.097 0.000 2.463 123 L HA 0.420 4.762 4.340 0.003 0.000 0.219 123 L C 1.156 178.080 176.870 0.090 0.000 1.088 123 L CA 0.498 55.395 54.840 0.094 0.000 0.849 123 L CB 0.187 42.299 42.059 0.088 0.000 1.012 123 L HN 0.863 nan 8.230 nan 0.000 0.468 124 G N -0.991 107.866 108.800 0.095 0.000 2.356 124 G HA2 0.326 4.288 3.960 0.003 0.000 0.281 124 G HA3 0.326 4.288 3.960 0.003 0.000 0.281 124 G C -1.402 173.556 174.900 0.096 0.000 1.246 124 G CA -0.377 44.779 45.100 0.093 0.000 0.889 124 G HN -0.220 nan 8.290 nan 0.000 0.486 125 T N 0.254 114.871 114.554 0.105 0.000 2.952 125 T HA 0.545 4.897 4.350 0.003 0.000 0.305 125 T C -1.360 173.415 174.700 0.126 0.000 1.064 125 T CA -0.347 61.820 62.100 0.111 0.000 1.008 125 T CB 1.944 70.888 68.868 0.127 0.000 1.078 125 T HN 0.738 nan 8.240 nan 0.000 0.459 126 L N 4.144 125.435 121.223 0.113 0.000 2.272 126 L HA 0.660 5.002 4.340 0.003 0.000 0.289 126 L C -1.132 175.818 176.870 0.133 0.000 1.032 126 L CA -0.423 54.493 54.840 0.127 0.000 0.810 126 L CB 0.272 42.389 42.059 0.098 0.000 1.205 126 L HN 0.620 nan 8.230 nan 0.000 0.422 127 I N 6.131 126.827 120.570 0.210 0.000 2.378 127 I HA 0.366 4.538 4.170 0.003 0.000 0.291 127 I C -0.989 175.306 176.117 0.296 0.000 0.992 127 I CA -0.637 60.798 61.300 0.225 0.000 1.154 127 I CB 1.564 39.718 38.000 0.257 0.000 1.315 127 I HN 0.430 nan 8.210 nan 0.000 0.448 128 L N 6.089 127.404 121.223 0.153 0.000 2.346 128 L HA 0.599 4.941 4.340 0.003 0.000 0.276 128 L C -0.052 176.983 176.870 0.275 0.000 1.006 128 L CA -0.130 54.817 54.840 0.178 0.000 0.817 128 L CB 1.972 44.018 42.059 -0.021 0.000 1.272 128 L HN 0.661 nan 8.230 nan 0.000 0.421 129 S N 2.367 118.330 115.700 0.439 0.000 2.541 129 S HA 0.879 5.351 4.470 0.003 0.000 0.280 129 S C -0.710 174.111 174.600 0.369 0.000 1.112 129 S CA -1.033 57.430 58.200 0.438 0.000 0.925 129 S CB 2.159 65.578 63.200 0.364 0.000 1.067 129 S HN 0.590 nan 8.310 nan 0.000 0.479 130 R N 0.752 121.419 120.500 0.277 0.000 2.837 130 R HA 0.491 4.833 4.340 0.003 0.000 0.271 130 R C 0.329 176.669 176.300 0.067 0.000 0.993 130 R CA -0.956 55.190 56.100 0.077 0.000 0.931 130 R CB 1.367 31.571 30.300 -0.159 0.000 1.206 130 R HN 0.542 nan 8.270 nan 0.000 0.474 131 L N 1.528 122.769 121.223 0.031 0.000 2.072 131 L HA -0.136 4.206 4.340 0.003 0.000 0.205 131 L C 1.372 178.249 176.870 0.012 0.000 1.079 131 L CA 2.110 56.968 54.840 0.031 0.000 0.752 131 L CB -0.048 42.023 42.059 0.021 0.000 0.906 131 L HN 0.765 nan 8.230 nan 0.000 0.436 132 Q N -3.493 116.294 119.800 -0.021 0.000 2.063 132 Q HA 0.217 4.559 4.340 0.003 0.000 0.234 132 Q C -0.648 175.317 176.000 -0.058 0.000 0.748 132 Q CA -0.325 55.461 55.803 -0.027 0.000 0.915 132 Q CB 0.470 29.196 28.738 -0.019 0.000 1.188 132 Q HN 0.217 nan 8.270 nan 0.000 0.456 133 D N 2.879 123.213 120.400 -0.110 0.000 2.232 133 D HA 0.184 4.826 4.640 0.003 0.000 0.242 133 D C -0.175 175.984 176.300 -0.236 0.000 1.093 133 D CA -0.090 53.819 54.000 -0.151 0.000 0.845 133 D CB 1.298 41.997 40.800 -0.169 0.000 1.124 133 D HN 0.075 nan 8.370 nan 0.000 0.467 134 Q N 1.187 120.900 119.800 -0.145 0.000 2.395 134 Q HA 0.088 4.430 4.340 0.003 0.000 0.271 134 Q C -0.195 175.700 176.000 -0.176 0.000 1.026 134 Q CA 0.282 56.028 55.803 -0.095 0.000 0.900 134 Q CB 0.535 29.264 28.738 -0.015 0.000 1.266 134 Q HN 0.340 nan 8.270 nan 0.000 0.430 135 F N 3.193 123.141 119.950 -0.004 0.000 2.444 135 F HA 0.039 4.568 4.527 0.004 0.000 0.360 135 F C 1.001 176.801 175.800 0.000 0.000 1.106 135 F CA -0.581 57.420 58.000 0.003 0.000 1.170 135 F CB 0.223 39.225 39.000 0.003 0.000 1.113 135 F HN 0.486 nan 8.300 nan 0.000 0.521 136 N N 0.917 119.696 118.700 0.132 0.000 2.476 136 N HA 0.144 4.886 4.740 0.003 0.000 0.287 136 N C 0.436 176.003 175.510 0.095 0.000 1.262 136 N CA -0.592 52.510 53.050 0.087 0.000 0.980 136 N CB 0.368 38.883 38.487 0.045 0.000 1.163 136 N HN 0.313 nan 8.380 nan 0.000 0.592 137 D N -0.754 119.684 120.400 0.064 0.000 2.178 137 D HA -0.109 4.533 4.640 0.003 0.000 0.201 137 D C 0.672 177.010 176.300 0.064 0.000 0.980 137 D CA 1.106 55.140 54.000 0.056 0.000 0.842 137 D CB -0.266 40.557 40.800 0.038 0.000 0.948 137 D HN 0.530 nan 8.370 nan 0.000 0.472 138 D N 0.785 121.223 120.400 0.065 0.000 2.104 138 D HA -0.128 4.514 4.640 0.003 0.000 0.194 138 D C 1.565 177.919 176.300 0.090 0.000 0.994 138 D CA 0.885 54.926 54.000 0.069 0.000 0.830 138 D CB -0.266 40.570 40.800 0.060 0.000 0.959 138 D HN 0.188 nan 8.370 nan 0.000 0.452 139 D N 0.141 120.608 120.400 0.112 0.000 2.123 139 D HA -0.112 4.530 4.640 0.003 0.000 0.196 139 D C 2.323 178.721 176.300 0.163 0.000 0.992 139 D CA 0.505 54.606 54.000 0.169 0.000 0.833 139 D CB -0.227 40.733 40.800 0.267 0.000 0.954 139 D HN 0.260 nan 8.370 nan 0.000 0.455 140 L N 0.408 121.707 121.223 0.127 0.000 2.093 140 L HA -0.085 4.257 4.340 0.003 0.000 0.208 140 L C 2.584 179.497 176.870 0.072 0.000 1.085 140 L CA 0.476 55.363 54.840 0.078 0.000 0.755 140 L CB -0.300 41.789 42.059 0.050 0.000 0.904 140 L HN -0.005 nan 8.230 nan 0.000 0.435 141 I N 0.055 120.670 120.570 0.075 0.000 2.151 141 I HA -0.354 3.818 4.170 0.003 0.000 0.243 141 I C 2.457 178.649 176.117 0.125 0.000 1.080 141 I CA 1.595 62.941 61.300 0.077 0.000 1.339 141 I CB -0.260 37.780 38.000 0.067 0.000 1.039 141 I HN 0.215 nan 8.210 nan 0.000 0.409 142 L N 0.214 121.517 121.223 0.132 0.000 2.056 142 L HA -0.173 4.169 4.340 0.003 0.000 0.207 142 L C 2.845 179.800 176.870 0.140 0.000 1.078 142 L CA 1.238 56.168 54.840 0.150 0.000 0.749 142 L CB -0.781 41.346 42.059 0.113 0.000 0.901 142 L HN 0.238 nan 8.230 nan 0.000 0.433 143 A N 0.071 122.961 122.820 0.116 0.000 1.902 143 A HA -0.226 4.096 4.320 0.003 0.000 0.217 143 A C 2.187 179.827 177.584 0.094 0.000 1.181 143 A CA 1.774 53.865 52.037 0.090 0.000 0.623 143 A CB -0.429 18.599 19.000 0.048 0.000 0.818 143 A HN 0.463 nan 8.150 nan 0.000 0.443 144 E N -1.785 118.472 120.200 0.095 0.000 2.107 144 E HA -0.151 4.201 4.350 0.003 0.000 0.191 144 E C 1.917 178.612 176.600 0.159 0.000 0.982 144 E CA 0.954 57.409 56.400 0.092 0.000 0.809 144 E CB -0.262 29.470 29.700 0.053 0.000 0.756 144 E HN 0.691 nan 8.360 nan 0.000 0.459 145 Y N 1.368 121.686 120.300 0.029 0.000 2.145 145 Y HA -0.136 4.416 4.550 0.003 0.000 0.286 145 Y C 2.378 178.299 175.900 0.035 0.000 1.145 145 Y CA 1.581 59.699 58.100 0.029 0.000 1.148 145 Y CB -0.919 37.558 38.460 0.028 0.000 0.981 145 Y HN -0.006 nan 8.280 nan 0.000 0.507 146 G N -0.549 108.353 108.800 0.170 0.000 2.418 146 G HA2 -0.235 3.727 3.960 0.003 0.000 0.217 146 G HA3 -0.235 3.727 3.960 0.003 0.000 0.217 146 G C 1.919 176.878 174.900 0.098 0.000 1.158 146 G CA 1.288 46.428 45.100 0.067 0.000 0.771 146 G HN 0.566 nan 8.290 nan 0.000 0.545 147 A N 0.302 123.191 122.820 0.114 0.000 1.908 147 A HA -0.049 4.273 4.320 0.003 0.000 0.218 147 A C 2.532 180.185 177.584 0.115 0.000 1.181 147 A CA 2.516 54.616 52.037 0.105 0.000 0.627 147 A CB -1.013 18.039 19.000 0.086 0.000 0.818 147 A HN 0.301 nan 8.150 nan 0.000 0.445 148 T N -0.283 114.354 114.554 0.138 0.000 2.746 148 T HA -0.122 4.230 4.350 0.003 0.000 0.267 148 T C 1.893 176.673 174.700 0.134 0.000 1.039 148 T CA 1.624 63.806 62.100 0.138 0.000 1.142 148 T CB -0.454 68.513 68.868 0.165 0.000 0.866 148 T HN 0.178 nan 8.240 nan 0.000 0.444 149 V N 1.265 121.261 119.914 0.136 0.000 2.295 149 V HA -0.148 3.974 4.120 0.003 0.000 0.246 149 V C 2.673 178.819 176.094 0.086 0.000 1.049 149 V CA 1.307 63.656 62.300 0.082 0.000 1.024 149 V CB -0.792 31.034 31.823 0.005 0.000 0.648 149 V HN 0.313 nan 8.190 nan 0.000 0.447 150 V N 1.076 121.056 119.914 0.111 0.000 2.332 150 V HA -0.207 3.915 4.120 0.003 0.000 0.248 150 V C 2.640 178.847 176.094 0.188 0.000 1.055 150 V CA 2.208 64.611 62.300 0.171 0.000 1.038 150 V CB -1.449 30.485 31.823 0.186 0.000 0.651 150 V HN 0.620 nan 8.190 nan 0.000 0.450 151 G N -0.995 107.890 108.800 0.140 0.000 2.418 151 G HA2 -0.330 3.632 3.960 0.003 0.000 0.217 151 G HA3 -0.330 3.632 3.960 0.003 0.000 0.217 151 G C 1.593 176.562 174.900 0.115 0.000 1.158 151 G CA 1.211 46.386 45.100 0.125 0.000 0.771 151 G HN 0.402 nan 8.290 nan 0.000 0.545 152 M N 0.358 120.016 119.600 0.097 0.000 2.082 152 M HA -0.065 4.417 4.480 0.003 0.000 0.258 152 M C 2.404 178.744 176.300 0.067 0.000 1.069 152 M CA 1.390 56.734 55.300 0.073 0.000 1.102 152 M CB -0.064 32.572 32.600 0.060 0.000 1.336 152 M HN 0.121 nan 8.290 nan 0.000 0.404 153 E N -0.444 119.799 120.200 0.073 0.000 2.158 153 E HA -0.060 4.292 4.350 0.003 0.000 0.191 153 E C 2.116 178.785 176.600 0.114 0.000 0.982 153 E CA 1.068 57.483 56.400 0.025 0.000 0.823 153 E CB -0.322 29.336 29.700 -0.069 0.000 0.766 153 E HN 0.581 nan 8.360 nan 0.000 0.468 154 I N 0.943 121.672 120.570 0.266 0.000 2.286 154 I HA -0.268 3.904 4.170 0.003 0.000 0.248 154 I C 2.365 178.588 176.117 0.177 0.000 1.115 154 I CA 0.878 62.370 61.300 0.320 0.000 1.392 154 I CB -0.190 37.953 38.000 0.238 0.000 1.065 154 I HN 0.052 nan 8.210 nan 0.000 0.418 155 L N -0.217 121.079 121.223 0.120 0.000 2.027 155 L HA -0.173 4.169 4.340 0.003 0.000 0.206 155 L C 2.800 179.708 176.870 0.063 0.000 1.074 155 L CA 1.162 56.051 54.840 0.082 0.000 0.745 155 L CB -0.650 41.449 42.059 0.066 0.000 0.898 155 L HN 0.153 nan 8.230 nan 0.000 0.433 156 R N 0.014 120.543 120.500 0.048 0.000 2.094 156 R HA -0.223 4.119 4.340 0.003 0.000 0.239 156 R C 2.247 178.560 176.300 0.022 0.000 1.137 156 R CA 1.701 57.813 56.100 0.020 0.000 0.943 156 R CB -0.440 29.854 30.300 -0.010 0.000 0.850 156 R HN 0.382 nan 8.270 nan 0.000 0.433 157 E N 0.944 121.166 120.200 0.036 0.000 2.110 157 E HA -0.207 4.145 4.350 0.003 0.000 0.193 157 E C 1.657 178.300 176.600 0.073 0.000 0.988 157 E CA 1.309 57.741 56.400 0.053 0.000 0.804 157 E CB 0.130 29.903 29.700 0.122 0.000 0.745 157 E HN 0.031 nan 8.360 nan 0.000 0.458 158 K N 0.053 120.502 120.400 0.082 0.000 2.211 158 K HA -0.064 4.258 4.320 0.003 0.000 0.204 158 K C 1.601 178.228 176.600 0.045 0.000 1.047 158 K CA 1.218 57.544 56.287 0.066 0.000 0.935 158 K CB -0.124 32.415 32.500 0.066 0.000 0.728 158 K HN 0.137 nan 8.250 nan 0.000 0.452 159 A N -0.067 122.775 122.820 0.037 0.000 2.308 159 A HA 0.102 4.424 4.320 0.003 0.000 0.217 159 A C 0.251 177.846 177.584 0.019 0.000 1.216 159 A CA -0.064 51.989 52.037 0.026 0.000 0.864 159 A CB -0.033 18.980 19.000 0.022 0.000 0.902 159 A HN 0.200 nan 8.150 nan 0.000 0.499 160 E N 0.000 120.211 120.200 0.019 0.000 2.725 160 E HA 0.000 4.352 4.350 0.003 0.000 0.291 160 E CA 0.000 56.407 56.400 0.012 0.000 0.976 160 E CB 0.000 29.704 29.700 0.007 0.000 0.812 160 E HN 0.000 nan 8.360 nan 0.000 0.440