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 1l6l_1_Z DATA FIRST_RESID 3 DATA SEQUENCE KEPCVXSLVS QYFQTVTDYG KDLMEKVKSP ELQAEAKSYF EKSKEQLTPL DATA SEQUENCE IKKAGTELVN FLSYFVELGT QPA 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 3 K HA 0.000 nan 4.320 nan 0.000 0.000 3 K C 0.000 176.599 176.600 -0.002 0.000 0.000 3 K CA 0.000 56.286 56.287 -0.002 0.000 0.000 3 K CB 0.000 32.499 32.500 -0.002 0.000 0.000 4 E N 0.210 120.410 120.200 -0.001 0.000 2.262 4 E HA -0.128 4.222 4.350 -0.000 0.000 0.255 4 E C -1.810 174.792 176.600 0.003 0.000 1.132 4 E CA 0.405 56.804 56.400 -0.000 0.000 0.743 4 E CB -0.149 29.549 29.700 -0.003 0.000 1.254 4 E HN 0.315 nan 8.360 nan 0.000 0.409 5 P HA 0.110 nan 4.420 nan 0.000 0.198 5 P C 0.963 178.271 177.300 0.013 0.000 1.161 5 P CA 0.523 63.628 63.100 0.008 0.000 0.883 5 P CB -0.252 31.452 31.700 0.007 0.000 0.725 6 C N 2.697 122.006 119.300 0.015 0.000 3.506 6 C HA 0.569 5.029 4.460 -0.000 0.000 0.578 6 C C 0.475 175.480 174.990 0.025 0.000 1.153 6 C CA -0.257 58.774 59.018 0.022 0.000 1.248 6 C CB -2.709 25.043 27.740 0.020 0.000 1.532 6 C HN 0.155 nan 8.230 nan 0.000 0.646 10 L N 2.159 123.444 121.223 0.103 0.000 2.156 10 L HA 0.105 4.445 4.340 -0.000 0.000 0.208 10 L C 2.405 179.428 176.870 0.254 0.000 1.095 10 L CA 1.194 56.150 54.840 0.194 0.000 0.770 10 L CB -0.603 41.566 42.059 0.183 0.000 0.914 10 L HN 0.264 nan 8.230 nan 0.000 0.439 11 V N -0.106 119.896 119.914 0.147 0.000 2.307 11 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 11 V C 2.699 178.895 176.094 0.171 0.000 1.045 11 V CA 2.065 64.446 62.300 0.134 0.000 1.024 11 V CB -0.730 31.117 31.823 0.039 0.000 0.651 11 V HN 0.614 nan 8.190 nan 0.000 0.449 12 S N -0.169 115.600 115.700 0.115 0.000 2.382 12 S HA -0.280 4.190 4.470 -0.000 0.000 0.228 12 S C 1.911 176.609 174.600 0.164 0.000 1.027 12 S CA 1.524 59.801 58.200 0.129 0.000 0.991 12 S CB -0.484 62.755 63.200 0.066 0.000 0.823 12 S HN 0.682 nan 8.310 nan 0.000 0.469 13 Q N 0.009 119.880 119.800 0.117 0.000 2.020 13 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 13 Q C 1.912 177.899 176.000 -0.022 0.000 0.982 13 Q CA 1.790 57.604 55.803 0.017 0.000 0.838 13 Q CB -0.390 28.321 28.738 -0.045 0.000 0.899 13 Q HN 0.701 nan 8.270 nan 0.000 0.423 14 Y N -0.955 119.400 120.300 0.092 0.000 2.421 14 Y HA -0.186 4.364 4.550 -0.000 0.000 0.292 14 Y C 1.880 177.845 175.900 0.108 0.000 1.136 14 Y CA 0.765 58.921 58.100 0.094 0.000 1.255 14 Y CB -0.022 38.497 38.460 0.098 0.000 0.991 14 Y HN 0.148 nan 8.280 nan 0.000 0.552 15 F N 0.849 120.866 119.950 0.111 0.000 2.206 15 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 15 F C 2.054 177.839 175.800 -0.024 0.000 1.090 15 F CA 1.577 59.603 58.000 0.043 0.000 1.323 15 F CB -0.331 38.689 39.000 0.033 0.000 1.028 15 F HN 0.016 nan 8.300 nan 0.000 0.492 16 Q N -0.877 118.914 119.800 -0.016 0.000 2.172 16 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 16 Q C 1.992 177.859 176.000 -0.222 0.000 0.964 16 Q CA 1.754 57.472 55.803 -0.141 0.000 0.855 16 Q CB -0.321 28.393 28.738 -0.039 0.000 0.918 16 Q HN 0.320 nan 8.270 nan 0.000 0.444 17 T N 0.649 115.094 114.554 -0.183 0.000 2.788 17 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 17 T C 2.017 176.380 174.700 -0.562 0.000 1.044 17 T CA 1.140 63.108 62.100 -0.221 0.000 1.139 17 T CB -0.184 68.632 68.868 -0.087 0.000 0.867 17 T HN 0.060 nan 8.240 nan 0.000 0.454 18 V N 1.747 121.339 119.914 -0.537 0.000 2.332 18 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 18 V C 2.733 178.328 176.094 -0.831 0.000 1.055 18 V CA 2.091 63.915 62.300 -0.794 0.000 1.038 18 V CB -1.152 30.444 31.823 -0.379 0.000 0.651 18 V HN 0.535 nan 8.190 nan 0.000 0.450 19 T N -0.913 113.309 114.554 -0.553 0.000 2.942 19 T HA -0.119 4.231 4.350 -0.000 0.000 0.265 19 T C 1.602 176.106 174.700 -0.326 0.000 1.062 19 T CA 1.199 63.069 62.100 -0.383 0.000 1.139 19 T CB -0.282 68.406 68.868 -0.300 0.000 0.883 19 T HN 0.479 nan 8.240 nan 0.000 0.468 20 D N 1.519 121.714 120.400 -0.342 0.000 2.088 20 D HA -0.112 4.528 4.640 -0.000 0.000 0.191 20 D C 1.989 178.213 176.300 -0.127 0.000 0.992 20 D CA 1.509 55.390 54.000 -0.199 0.000 0.831 20 D CB -0.539 40.175 40.800 -0.144 0.000 0.973 20 D HN 0.688 nan 8.370 nan 0.000 0.447 21 Y N -0.353 119.923 120.300 -0.041 0.000 2.509 21 Y HA 0.229 4.779 4.550 -0.000 0.000 0.293 21 Y C 2.212 178.096 175.900 -0.028 0.000 1.133 21 Y CA 0.670 58.753 58.100 -0.029 0.000 1.283 21 Y CB -0.720 37.728 38.460 -0.020 0.000 1.001 21 Y HN -0.128 nan 8.280 nan 0.000 0.555 22 G N 1.124 109.890 108.800 -0.055 0.000 2.448 22 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 22 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 22 G C 1.539 176.440 174.900 0.001 0.000 1.135 22 G CA 0.466 45.571 45.100 0.009 0.000 0.784 22 G HN 0.397 nan 8.290 nan 0.000 0.543 23 K N 0.509 120.892 120.400 -0.030 0.000 2.057 23 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 23 K C 2.090 178.695 176.600 0.008 0.000 1.049 23 K CA 1.500 57.776 56.287 -0.019 0.000 0.931 23 K CB -0.152 32.329 32.500 -0.032 0.000 0.714 23 K HN 0.229 nan 8.250 nan 0.000 0.440 24 D N 0.898 121.317 120.400 0.030 0.000 2.144 24 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 24 D C 1.716 178.037 176.300 0.034 0.000 0.984 24 D CA 0.960 54.981 54.000 0.035 0.000 0.834 24 D CB -0.010 40.821 40.800 0.051 0.000 0.955 24 D HN 0.088 nan 8.370 nan 0.000 0.465 25 L N -0.299 120.952 121.223 0.048 0.000 2.131 25 L HA -0.017 4.323 4.340 -0.000 0.000 0.206 25 L C 2.284 179.168 176.870 0.023 0.000 1.087 25 L CA 0.663 55.526 54.840 0.040 0.000 0.767 25 L CB -0.292 41.803 42.059 0.060 0.000 0.917 25 L HN 0.086 nan 8.230 nan 0.000 0.441 26 M N -0.569 119.041 119.600 0.017 0.000 2.296 26 M HA -0.170 4.310 4.480 -0.000 0.000 0.265 26 M C 1.966 178.268 176.300 0.004 0.000 1.064 26 M CA 1.525 56.828 55.300 0.006 0.000 1.109 26 M CB -0.293 32.305 32.600 -0.004 0.000 1.396 26 M HN 0.235 nan 8.290 nan 0.000 0.430 27 E N 0.447 120.651 120.200 0.006 0.000 2.150 27 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 27 E C 1.743 178.347 176.600 0.006 0.000 0.985 27 E CA 0.884 57.287 56.400 0.005 0.000 0.814 27 E CB 0.017 29.721 29.700 0.007 0.000 0.752 27 E HN 0.481 nan 8.360 nan 0.000 0.466 28 K N 0.386 120.791 120.400 0.009 0.000 2.365 28 K HA -0.024 4.295 4.320 -0.000 0.000 0.199 28 K C 1.866 178.469 176.600 0.005 0.000 1.045 28 K CA 0.471 56.763 56.287 0.008 0.000 0.962 28 K CB 0.370 32.876 32.500 0.010 0.000 0.759 28 K HN 0.003 nan 8.250 nan 0.000 0.469 29 V N 1.229 121.145 119.914 0.005 0.000 2.725 29 V HA -0.111 4.009 4.120 -0.000 0.000 0.247 29 V C 1.612 177.706 176.094 -0.001 0.000 1.058 29 V CA 1.393 63.694 62.300 0.002 0.000 1.080 29 V CB -0.152 31.672 31.823 0.003 0.000 0.713 29 V HN 0.209 nan 8.190 nan 0.000 0.465 30 K N 0.779 121.178 120.400 -0.001 0.000 2.379 30 K HA 0.029 4.349 4.320 -0.000 0.000 0.194 30 K C 2.256 178.855 176.600 -0.003 0.000 1.031 30 K CA 0.985 57.270 56.287 -0.003 0.000 1.037 30 K CB 0.030 32.528 32.500 -0.004 0.000 0.824 30 K HN 0.580 nan 8.250 nan 0.000 0.516 31 S N 1.793 117.493 115.700 0.001 0.000 2.371 31 S HA -0.022 4.448 4.470 -0.000 0.000 0.224 31 S C -0.654 173.947 174.600 0.002 0.000 1.029 31 S CA 0.414 58.616 58.200 0.003 0.000 0.978 31 S CB -1.239 61.965 63.200 0.006 0.000 0.833 31 S HN 0.076 nan 8.310 nan 0.000 0.466 32 P HA -0.086 nan 4.420 nan 0.000 0.223 32 P C 0.876 178.173 177.300 -0.005 0.000 1.144 32 P CA 1.086 64.185 63.100 -0.001 0.000 0.783 32 P CB -0.158 31.541 31.700 -0.003 0.000 0.771 33 E N -0.196 119.999 120.200 -0.009 0.000 2.208 33 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 33 E C 0.581 177.169 176.600 -0.020 0.000 0.988 33 E CA 0.823 57.213 56.400 -0.017 0.000 0.828 33 E CB -0.135 29.553 29.700 -0.020 0.000 0.763 33 E HN 0.317 nan 8.360 nan 0.000 0.478 34 L N -1.854 119.363 121.223 -0.010 0.000 3.088 34 L HA 0.339 4.679 4.340 -0.000 0.000 0.337 34 L C -0.202 176.678 176.870 0.016 0.000 1.293 34 L CA -0.191 54.647 54.840 -0.004 0.000 0.784 34 L CB -0.317 41.731 42.059 -0.017 0.000 1.215 34 L HN -0.197 nan 8.230 nan 0.000 0.581 35 Q N 0.995 120.804 119.800 0.016 0.000 2.179 35 Q HA 0.821 5.161 4.340 -0.000 0.000 0.174 35 Q C 0.570 176.590 176.000 0.033 0.000 1.044 35 Q CA -0.070 55.746 55.803 0.022 0.000 1.105 35 Q CB 1.194 29.941 28.738 0.015 0.000 1.213 35 Q HN 0.598 nan 8.270 nan 0.000 0.574 36 A N 0.320 123.159 122.820 0.031 0.000 2.475 36 A HA 0.016 4.336 4.320 -0.000 0.000 0.239 36 A C 0.484 178.090 177.584 0.038 0.000 1.087 36 A CA 0.967 53.027 52.037 0.038 0.000 0.779 36 A CB -0.048 18.970 19.000 0.030 0.000 1.036 36 A HN 0.991 nan 8.150 nan 0.000 0.506 37 E N -1.880 118.349 120.200 0.048 0.000 3.975 37 E HA -0.303 4.047 4.350 -0.000 0.000 0.342 37 E C 0.747 177.376 176.600 0.049 0.000 0.677 37 E CA 1.509 57.934 56.400 0.041 0.000 1.238 37 E CB -1.536 28.176 29.700 0.019 0.000 1.665 37 E HN 1.233 nan 8.360 nan 0.000 0.429 38 A N -0.044 122.816 122.820 0.068 0.000 1.921 38 A HA 0.193 4.512 4.320 -0.000 0.000 0.202 38 A C 1.631 179.302 177.584 0.146 0.000 1.721 38 A CA 0.585 52.671 52.037 0.081 0.000 1.025 38 A CB -0.103 18.919 19.000 0.036 0.000 1.060 38 A HN 0.090 nan 8.150 nan 0.000 0.535 39 K N 1.195 121.667 120.400 0.119 0.000 2.097 39 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 39 K C 2.128 178.842 176.600 0.189 0.000 1.050 39 K CA 1.864 58.245 56.287 0.155 0.000 0.938 39 K CB -0.121 32.443 32.500 0.106 0.000 0.718 39 K HN 0.560 nan 8.250 nan 0.000 0.442 40 S N -0.189 115.599 115.700 0.146 0.000 2.400 40 S HA -0.233 4.237 4.470 -0.000 0.000 0.232 40 S C 1.970 176.664 174.600 0.156 0.000 1.025 40 S CA 1.074 59.348 58.200 0.124 0.000 0.993 40 S CB -0.761 62.499 63.200 0.100 0.000 0.808 40 S HN 0.525 nan 8.310 nan 0.000 0.478 41 Y N 0.904 121.254 120.300 0.084 0.000 2.263 41 Y HA 0.033 4.583 4.550 -0.000 0.000 0.292 41 Y C 2.025 178.001 175.900 0.127 0.000 1.130 41 Y CA 1.321 59.472 58.100 0.085 0.000 1.179 41 Y CB -0.328 38.182 38.460 0.082 0.000 0.998 41 Y HN 0.321 nan 8.280 nan 0.000 0.532 42 F N 0.683 120.647 119.950 0.024 0.000 2.259 42 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 42 F C 1.975 177.729 175.800 -0.076 0.000 1.088 42 F CA 1.538 59.508 58.000 -0.049 0.000 1.358 42 F CB 0.019 39.036 39.000 0.028 0.000 1.040 42 F HN 0.079 nan 8.300 nan 0.000 0.505 43 E N 0.286 120.454 120.200 -0.054 0.000 2.021 43 E HA -0.158 4.192 4.350 -0.000 0.000 0.189 43 E C 1.981 178.483 176.600 -0.164 0.000 0.980 43 E CA 1.016 57.335 56.400 -0.136 0.000 0.803 43 E CB -0.139 29.552 29.700 -0.015 0.000 0.766 43 E HN 0.345 nan 8.360 nan 0.000 0.449 44 K N 0.997 121.331 120.400 -0.109 0.000 2.209 44 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 44 K C 2.381 178.878 176.600 -0.171 0.000 1.048 44 K CA 1.369 57.592 56.287 -0.108 0.000 0.940 44 K CB -0.091 32.378 32.500 -0.052 0.000 0.729 44 K HN 0.079 nan 8.250 nan 0.000 0.451 45 S N 1.382 116.918 115.700 -0.274 0.000 2.368 45 S HA -0.133 4.337 4.470 -0.000 0.000 0.224 45 S C 1.771 176.225 174.600 -0.244 0.000 1.029 45 S CA 0.912 58.923 58.200 -0.314 0.000 0.988 45 S CB -0.106 62.821 63.200 -0.455 0.000 0.838 45 S HN 0.227 nan 8.310 nan 0.000 0.462 46 K N 1.144 121.377 120.400 -0.279 0.000 2.217 46 K HA 0.066 4.386 4.320 -0.000 0.000 0.202 46 K C 1.731 178.237 176.600 -0.157 0.000 1.051 46 K CA 1.102 57.248 56.287 -0.235 0.000 0.952 46 K CB -0.098 32.221 32.500 -0.301 0.000 0.736 46 K HN 0.554 nan 8.250 nan 0.000 0.453 47 E N 0.513 120.628 120.200 -0.141 0.000 2.512 47 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 47 E C 0.957 177.509 176.600 -0.080 0.000 1.083 47 E CA 0.432 56.775 56.400 -0.096 0.000 0.873 47 E CB 0.292 29.944 29.700 -0.079 0.000 0.897 47 E HN 0.323 nan 8.360 nan 0.000 0.514 48 Q N -0.745 119.000 119.800 -0.092 0.000 2.171 48 Q HA 0.182 4.522 4.340 -0.000 0.000 0.250 48 Q C 1.728 177.686 176.000 -0.070 0.000 0.791 48 Q CA -0.105 55.655 55.803 -0.072 0.000 0.950 48 Q CB 0.615 29.310 28.738 -0.071 0.000 1.151 48 Q HN 0.177 nan 8.270 nan 0.000 0.480 49 L N 0.112 121.282 121.223 -0.088 0.000 2.145 49 L HA 0.029 4.369 4.340 -0.000 0.000 0.201 49 L C 1.815 178.646 176.870 -0.065 0.000 1.075 49 L CA 1.219 56.013 54.840 -0.077 0.000 0.773 49 L CB 0.144 42.145 42.059 -0.097 0.000 0.936 49 L HN 0.103 nan 8.230 nan 0.000 0.451 50 T N 0.470 114.980 114.554 -0.073 0.000 2.770 50 T HA -0.025 4.325 4.350 -0.000 0.000 0.263 50 T C -0.710 173.961 174.700 -0.049 0.000 1.039 50 T CA 1.219 63.283 62.100 -0.060 0.000 1.142 50 T CB -1.074 67.754 68.868 -0.067 0.000 0.868 50 T HN 0.254 nan 8.240 nan 0.000 0.435 51 P HA -0.052 nan 4.420 nan 0.000 0.218 51 P C 1.580 178.859 177.300 -0.036 0.000 1.148 51 P CA 0.788 63.863 63.100 -0.041 0.000 0.822 51 P CB -0.350 31.326 31.700 -0.040 0.000 0.784 52 L N -3.606 117.596 121.223 -0.035 0.000 2.217 52 L HA -0.030 4.310 4.340 -0.000 0.000 0.211 52 L C 2.082 178.935 176.870 -0.028 0.000 1.107 52 L CA 1.735 56.558 54.840 -0.028 0.000 0.783 52 L CB -1.681 40.364 42.059 -0.025 0.000 0.919 52 L HN -0.100 nan 8.230 nan 0.000 0.442 53 I N -0.275 120.276 120.570 -0.031 0.000 2.286 53 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 53 I C 2.222 178.319 176.117 -0.033 0.000 1.104 53 I CA 1.054 62.336 61.300 -0.029 0.000 1.397 53 I CB -0.275 37.707 38.000 -0.029 0.000 1.072 53 I HN 0.190 nan 8.210 nan 0.000 0.417 54 K N 0.913 121.292 120.400 -0.036 0.000 2.288 54 K HA -0.099 4.221 4.320 -0.000 0.000 0.201 54 K C 1.943 178.516 176.600 -0.045 0.000 1.048 54 K CA 0.819 57.083 56.287 -0.039 0.000 0.956 54 K CB -0.192 32.287 32.500 -0.036 0.000 0.746 54 K HN 0.144 nan 8.250 nan 0.000 0.461 55 K N 0.292 120.667 120.400 -0.043 0.000 2.097 55 K HA -0.024 4.296 4.320 -0.000 0.000 0.205 55 K C 1.826 178.387 176.600 -0.065 0.000 1.050 55 K CA 1.147 57.406 56.287 -0.047 0.000 0.938 55 K CB -0.058 32.422 32.500 -0.033 0.000 0.718 55 K HN 0.112 nan 8.250 nan 0.000 0.442 56 A N 0.607 123.394 122.820 -0.056 0.000 2.070 56 A HA -0.037 4.282 4.320 -0.000 0.000 0.220 56 A C 2.154 179.681 177.584 -0.095 0.000 1.159 56 A CA 1.604 53.602 52.037 -0.065 0.000 0.656 56 A CB -0.779 18.200 19.000 -0.036 0.000 0.800 56 A HN 0.541 nan 8.150 nan 0.000 0.453 57 G N -1.341 107.409 108.800 -0.082 0.000 2.394 57 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.214 57 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.214 57 G C 1.640 176.465 174.900 -0.124 0.000 1.176 57 G CA 1.547 46.596 45.100 -0.085 0.000 0.786 57 G HN 0.450 nan 8.290 nan 0.000 0.533 58 T N -0.090 114.388 114.554 -0.126 0.000 2.962 58 T HA -0.025 4.324 4.350 -0.000 0.000 0.270 58 T C 2.223 176.754 174.700 -0.282 0.000 1.088 58 T CA 1.877 63.889 62.100 -0.147 0.000 1.127 58 T CB -0.100 68.710 68.868 -0.098 0.000 0.883 58 T HN 0.321 nan 8.240 nan 0.000 0.493 59 E N 0.612 120.583 120.200 -0.382 0.000 2.021 59 E HA 0.121 4.471 4.350 -0.000 0.000 0.189 59 E C 2.055 178.011 176.600 -1.073 0.000 0.980 59 E CA 0.756 56.643 56.400 -0.855 0.000 0.803 59 E CB -0.504 28.875 29.700 -0.535 0.000 0.766 59 E HN 0.413 nan 8.360 nan 0.000 0.449 60 L N 0.268 121.211 121.223 -0.467 0.000 1.990 60 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 60 L C 2.116 178.912 176.870 -0.124 0.000 1.072 60 L CA 1.308 56.027 54.840 -0.201 0.000 0.755 60 L CB -0.269 41.748 42.059 -0.069 0.000 0.889 60 L HN 0.067 nan 8.230 nan 0.000 0.432 61 V N 0.515 120.352 119.914 -0.129 0.000 2.287 61 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 61 V C 2.258 178.322 176.094 -0.050 0.000 1.053 61 V CA 2.230 64.490 62.300 -0.067 0.000 1.027 61 V CB -0.990 30.791 31.823 -0.069 0.000 0.646 61 V HN 0.544 nan 8.190 nan 0.000 0.447 62 N N -0.134 118.508 118.700 -0.098 0.000 2.188 62 N HA -0.052 4.688 4.740 -0.000 0.000 0.184 62 N C 1.730 177.405 175.510 0.275 0.000 1.018 62 N CA 1.458 54.531 53.050 0.039 0.000 0.858 62 N CB -0.427 38.088 38.487 0.046 0.000 0.989 62 N HN 0.560 nan 8.380 nan 0.000 0.426 63 F N 0.114 120.088 119.950 0.039 0.000 2.128 63 F HA -0.050 4.477 4.527 -0.000 0.000 0.295 63 F C 1.631 177.314 175.800 -0.195 0.000 1.100 63 F CA 0.090 58.048 58.000 -0.069 0.000 1.260 63 F CB -0.162 38.827 39.000 -0.018 0.000 1.009 63 F HN -0.027 nan 8.300 nan 0.000 0.476 64 L N -0.099 121.278 121.223 0.257 0.000 2.265 64 L HA -0.175 4.165 4.340 -0.000 0.000 0.215 64 L C 2.518 179.489 176.870 0.169 0.000 1.117 64 L CA 1.137 56.190 54.840 0.354 0.000 0.782 64 L CB -1.052 41.180 42.059 0.287 0.000 0.914 64 L HN 0.039 nan 8.230 nan 0.000 0.441 65 S N -1.285 114.434 115.700 0.032 0.000 2.368 65 S HA -0.203 4.267 4.470 -0.000 0.000 0.225 65 S C 2.078 176.574 174.600 -0.173 0.000 1.030 65 S CA 1.153 59.286 58.200 -0.111 0.000 0.999 65 S CB -0.260 62.788 63.200 -0.253 0.000 0.844 65 S HN 0.487 nan 8.310 nan 0.000 0.459 66 Y N 0.211 120.452 120.300 -0.098 0.000 2.373 66 Y HA 0.103 4.653 4.550 -0.000 0.000 0.293 66 Y C 1.895 177.754 175.900 -0.069 0.000 1.129 66 Y CA 0.884 58.907 58.100 -0.128 0.000 1.226 66 Y CB -0.434 37.892 38.460 -0.223 0.000 1.000 66 Y HN 0.313 nan 8.280 nan 0.000 0.549 67 F N -1.425 118.626 119.950 0.169 0.000 2.216 67 F HA -0.213 4.314 4.527 -0.000 0.000 0.300 67 F C 2.063 177.900 175.800 0.063 0.000 1.085 67 F CA 0.591 58.652 58.000 0.102 0.000 1.326 67 F CB -0.310 38.743 39.000 0.088 0.000 1.027 67 F HN -0.146 nan 8.300 nan 0.000 0.497 68 V N -0.288 119.756 119.914 0.216 0.000 2.488 68 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 68 V C 1.916 178.058 176.094 0.079 0.000 1.046 68 V CA 1.555 63.925 62.300 0.117 0.000 1.053 68 V CB -0.546 31.318 31.823 0.068 0.000 0.679 68 V HN 0.288 nan 8.190 nan 0.000 0.458 69 E N 0.417 120.654 120.200 0.062 0.000 2.017 69 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 69 E C 0.521 177.164 176.600 0.072 0.000 0.997 69 E CA 0.872 57.300 56.400 0.046 0.000 0.804 69 E CB -0.158 29.558 29.700 0.026 0.000 0.757 69 E HN 0.329 nan 8.360 nan 0.000 0.448 70 L N 0.467 121.754 121.223 0.106 0.000 2.384 70 L HA 0.195 4.534 4.340 -0.000 0.000 0.258 70 L C 0.811 177.739 176.870 0.097 0.000 1.266 70 L CA 0.681 55.580 54.840 0.098 0.000 1.162 70 L CB 0.698 42.824 42.059 0.110 0.000 1.375 70 L HN 0.244 nan 8.230 nan 0.000 0.420 71 G N -0.742 108.101 108.800 0.071 0.000 3.953 71 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.175 71 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.175 71 G C 0.913 175.837 174.900 0.041 0.000 0.875 71 G CA 0.362 45.498 45.100 0.058 0.000 0.908 71 G HN 0.297 nan 8.290 nan 0.000 0.367 72 T N 1.174 115.752 114.554 0.040 0.000 3.021 72 T HA 0.093 4.443 4.350 -0.000 0.000 0.245 72 T C 2.256 176.970 174.700 0.024 0.000 1.028 72 T CA 1.379 63.496 62.100 0.028 0.000 1.139 72 T CB 0.018 68.901 68.868 0.025 0.000 0.884 72 T HN 0.242 nan 8.240 nan 0.000 0.457 73 Q N 0.893 120.709 119.800 0.026 0.000 2.050 73 Q HA -0.054 4.286 4.340 -0.000 0.000 0.202 73 Q C -0.413 175.599 176.000 0.021 0.000 0.980 73 Q CA 1.303 57.119 55.803 0.022 0.000 0.840 73 Q CB -1.068 27.684 28.738 0.024 0.000 0.898 73 Q HN 0.470 nan 8.270 nan 0.000 0.424 74 P HA 0.066 nan 4.420 nan 0.000 0.242 74 P C -0.374 176.936 177.300 0.017 0.000 1.197 74 P CA 0.677 63.789 63.100 0.021 0.000 0.765 74 P CB 0.255 31.970 31.700 0.025 0.000 0.936 75 A N 0.000 122.830 122.820 0.017 0.000 2.254 75 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 75 A CA 0.000 52.045 52.037 0.014 0.000 0.836 75 A CB 0.000 19.009 19.000 0.014 0.000 0.831 75 A HN 0.000 nan 8.150 nan 0.000 0.486