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 1x1y_1_C DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.034 176.094 -0.101 0.000 1.182 3 V CA 0.000 62.231 62.300 -0.115 0.000 1.235 3 V CB 0.000 31.749 31.823 -0.123 0.000 1.184 4 I N 5.781 126.279 120.570 -0.119 0.000 2.306 4 I HA 0.461 4.631 4.170 -0.001 0.000 0.288 4 I C 0.354 176.440 176.117 -0.051 0.000 1.036 4 I CA -0.110 61.150 61.300 -0.067 0.000 1.221 4 I CB 1.257 39.215 38.000 -0.071 0.000 1.385 4 I HN 0.818 nan 8.210 nan 0.000 0.472 5 N N 3.446 122.123 118.700 -0.039 0.000 2.217 5 N HA 0.021 4.761 4.740 -0.001 0.000 0.239 5 N C -0.135 175.345 175.510 -0.049 0.000 1.330 5 N CA -0.368 52.672 53.050 -0.016 0.000 0.838 5 N CB 0.340 38.765 38.487 -0.104 0.000 1.287 5 N HN 0.509 nan 8.380 nan 0.000 0.498 6 T N -3.183 111.345 114.554 -0.042 0.000 2.944 6 T HA 0.489 4.838 4.350 -0.001 0.000 0.284 6 T C 0.946 175.622 174.700 -0.040 0.000 1.010 6 T CA -0.580 61.465 62.100 -0.092 0.000 1.025 6 T CB 0.714 69.576 68.868 -0.009 0.000 1.079 6 T HN -0.163 nan 8.240 nan 0.000 0.516 7 F N 0.792 120.787 119.950 0.074 0.000 2.043 7 F HA -0.025 4.501 4.527 -0.001 0.000 0.297 7 F C 2.416 178.259 175.800 0.072 0.000 1.121 7 F CA 1.884 59.929 58.000 0.075 0.000 1.199 7 F CB -0.777 38.260 39.000 0.062 0.000 0.968 7 F HN 0.664 nan 8.300 nan 0.000 0.478 8 D N -0.433 120.124 120.400 0.262 0.000 2.117 8 D HA -0.092 4.547 4.640 -0.001 0.000 0.197 8 D C 2.474 178.859 176.300 0.141 0.000 0.987 8 D CA 1.451 55.551 54.000 0.167 0.000 0.829 8 D CB -0.689 40.185 40.800 0.124 0.000 0.961 8 D HN 0.220 nan 8.370 nan 0.000 0.460 9 G N -0.124 108.752 108.800 0.126 0.000 2.404 9 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.215 9 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.215 9 G C 1.807 176.798 174.900 0.153 0.000 1.174 9 G CA 0.992 46.165 45.100 0.121 0.000 0.780 9 G HN 0.292 nan 8.290 nan 0.000 0.537 10 V N 1.488 121.484 119.914 0.136 0.000 2.427 10 V HA -0.046 4.074 4.120 -0.001 0.000 0.248 10 V C 3.272 179.457 176.094 0.152 0.000 1.051 10 V CA 1.763 64.141 62.300 0.131 0.000 1.048 10 V CB -0.692 31.186 31.823 0.091 0.000 0.666 10 V HN 0.469 nan 8.190 nan 0.000 0.456 11 A N 0.428 123.347 122.820 0.165 0.000 1.877 11 A HA -0.311 4.009 4.320 -0.001 0.000 0.216 11 A C 2.057 179.725 177.584 0.140 0.000 1.186 11 A CA 2.254 54.386 52.037 0.158 0.000 0.620 11 A CB -0.747 18.350 19.000 0.161 0.000 0.822 11 A HN 0.587 nan 8.150 nan 0.000 0.443 12 D N -2.231 118.253 120.400 0.139 0.000 2.117 12 D HA -0.211 4.429 4.640 -0.001 0.000 0.197 12 D C 1.730 178.113 176.300 0.139 0.000 0.987 12 D CA 1.538 55.605 54.000 0.113 0.000 0.829 12 D CB -0.234 40.631 40.800 0.109 0.000 0.961 12 D HN 0.503 nan 8.370 nan 0.000 0.460 13 Y N 0.533 120.886 120.300 0.087 0.000 2.163 13 Y HA -0.063 4.486 4.550 -0.001 0.000 0.288 13 Y C 2.036 178.004 175.900 0.113 0.000 1.136 13 Y CA 1.339 59.530 58.100 0.150 0.000 1.147 13 Y CB -0.294 38.213 38.460 0.079 0.000 0.987 13 Y HN 0.014 nan 8.280 nan 0.000 0.509 14 L N -0.147 121.224 121.223 0.247 0.000 2.012 14 L HA -0.324 4.015 4.340 -0.001 0.000 0.210 14 L C 2.615 179.441 176.870 -0.075 0.000 1.073 14 L CA 1.832 56.714 54.840 0.071 0.000 0.748 14 L CB -0.653 41.425 42.059 0.032 0.000 0.891 14 L HN 0.305 nan 8.230 nan 0.000 0.431 15 Q N -0.919 118.880 119.800 -0.001 0.000 2.096 15 Q HA -0.200 4.140 4.340 -0.001 0.000 0.204 15 Q C 2.124 178.038 176.000 -0.144 0.000 0.982 15 Q CA 2.197 57.980 55.803 -0.033 0.000 0.850 15 Q CB -0.032 28.714 28.738 0.014 0.000 0.901 15 Q HN 0.530 nan 8.270 nan 0.000 0.422 16 T N -0.791 113.639 114.554 -0.206 0.000 2.770 16 T HA -0.089 4.260 4.350 -0.001 0.000 0.258 16 T C 1.144 175.454 174.700 -0.649 0.000 1.039 16 T CA 1.080 62.920 62.100 -0.433 0.000 1.143 16 T CB -0.207 68.376 68.868 -0.475 0.000 0.866 16 T HN 0.317 nan 8.240 nan 0.000 0.428 17 Y N -0.184 119.841 120.300 -0.458 0.000 2.510 17 Y HA 0.263 4.812 4.550 -0.001 0.000 0.273 17 Y C 0.796 176.524 175.900 -0.287 0.000 1.119 17 Y CA -0.178 57.675 58.100 -0.410 0.000 1.286 17 Y CB -0.237 37.911 38.460 -0.520 0.000 1.061 17 Y HN 0.382 nan 8.280 nan 0.000 0.542 18 H N 0.753 119.532 119.070 -0.486 0.000 2.826 18 H HA -0.182 4.374 4.556 -0.001 0.000 0.306 18 H C -0.356 174.825 175.328 -0.245 0.000 1.235 18 H CA 0.685 56.151 56.048 -0.971 0.000 1.150 18 H CB -1.317 27.914 29.762 -0.884 0.000 1.409 18 H HN 0.433 nan 8.280 nan 0.000 0.420 19 K N -0.916 119.534 120.400 0.083 0.000 2.660 19 K HA 0.476 4.796 4.320 -0.001 0.000 0.285 19 K C -1.150 175.569 176.600 0.198 0.000 0.997 19 K CA -1.032 55.386 56.287 0.217 0.000 0.861 19 K CB 1.460 34.097 32.500 0.229 0.000 1.469 19 K HN -0.007 nan 8.250 nan 0.000 0.395 20 L N 1.175 122.436 121.223 0.064 0.000 2.466 20 L HA 0.391 4.730 4.340 -0.001 0.000 0.257 20 L C -2.014 174.778 176.870 -0.129 0.000 1.189 20 L CA -1.960 52.832 54.840 -0.081 0.000 0.813 20 L CB 0.482 42.422 42.059 -0.198 0.000 1.118 20 L HN 0.537 nan 8.230 nan 0.000 0.471 21 P HA -0.032 nan 4.420 nan 0.000 0.271 21 P C -0.140 177.035 177.300 -0.207 0.000 1.233 21 P CA -0.174 62.478 63.100 -0.746 0.000 0.789 21 P CB 0.471 31.781 31.700 -0.650 0.000 0.951 22 D N 0.794 121.064 120.400 -0.216 0.000 2.309 22 D HA -0.165 4.474 4.640 -0.001 0.000 0.212 22 D C 1.005 177.249 176.300 -0.094 0.000 0.968 22 D CA 0.964 54.906 54.000 -0.097 0.000 0.882 22 D CB -0.449 40.299 40.800 -0.087 0.000 0.918 22 D HN 0.288 nan 8.370 nan 0.000 0.503 23 N N -0.613 117.986 118.700 -0.168 0.000 2.449 23 N HA -0.110 4.629 4.740 -0.001 0.000 0.191 23 N C -0.609 174.680 175.510 -0.368 0.000 1.161 23 N CA 0.079 52.972 53.050 -0.262 0.000 0.863 23 N CB -0.245 38.035 38.487 -0.344 0.000 0.980 23 N HN 0.214 nan 8.380 nan 0.000 0.458 24 Y N 1.198 121.443 120.300 -0.092 0.000 2.409 24 Y HA 0.567 5.116 4.550 -0.001 0.000 0.339 24 Y C 0.512 176.383 175.900 -0.049 0.000 1.033 24 Y CA -1.139 56.920 58.100 -0.068 0.000 1.094 24 Y CB 1.612 40.043 38.460 -0.049 0.000 1.210 24 Y HN -0.024 nan 8.280 nan 0.000 0.456 25 I N -0.806 119.829 120.570 0.109 0.000 2.722 25 I HA 0.603 4.772 4.170 -0.001 0.000 0.295 25 I C -0.159 175.982 176.117 0.041 0.000 1.161 25 I CA -1.128 60.202 61.300 0.050 0.000 1.032 25 I CB 2.156 40.147 38.000 -0.015 0.000 1.244 25 I HN 0.586 nan 8.210 nan 0.000 0.421 26 T N 0.956 115.545 114.554 0.059 0.000 2.748 26 T HA 0.250 4.599 4.350 -0.001 0.000 0.304 26 T C 0.825 175.557 174.700 0.053 0.000 1.041 26 T CA -0.155 61.986 62.100 0.068 0.000 1.033 26 T CB 1.005 69.923 68.868 0.084 0.000 0.995 26 T HN 0.830 nan 8.240 nan 0.000 0.536 27 K N 0.455 120.919 120.400 0.106 0.000 2.057 27 K HA -0.110 4.209 4.320 -0.001 0.000 0.207 27 K C 2.855 179.618 176.600 0.270 0.000 1.049 27 K CA 1.621 58.045 56.287 0.227 0.000 0.931 27 K CB -0.379 32.309 32.500 0.313 0.000 0.714 27 K HN 0.786 nan 8.250 nan 0.000 0.440 28 S N 1.081 116.887 115.700 0.175 0.000 2.382 28 S HA -0.165 4.305 4.470 -0.001 0.000 0.228 28 S C 1.834 176.514 174.600 0.133 0.000 1.027 28 S CA 1.050 59.338 58.200 0.146 0.000 0.991 28 S CB -0.231 63.029 63.200 0.100 0.000 0.823 28 S HN 0.282 nan 8.310 nan 0.000 0.469 29 E N 1.838 122.101 120.200 0.105 0.000 2.031 29 E HA -0.046 4.304 4.350 -0.001 0.000 0.193 29 E C 2.523 179.178 176.600 0.091 0.000 0.994 29 E CA 1.063 57.511 56.400 0.079 0.000 0.800 29 E CB -0.467 29.264 29.700 0.051 0.000 0.752 29 E HN 0.688 nan 8.360 nan 0.000 0.447 30 A N 1.470 124.342 122.820 0.086 0.000 1.908 30 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 30 A C 2.188 179.967 177.584 0.324 0.000 1.181 30 A CA 1.447 53.540 52.037 0.094 0.000 0.627 30 A CB -0.522 18.352 19.000 -0.209 0.000 0.818 30 A HN 0.157 nan 8.150 nan 0.000 0.445 31 Q N 0.001 120.044 119.800 0.404 0.000 2.077 31 Q HA -0.213 4.126 4.340 -0.001 0.000 0.206 31 Q C 2.256 178.363 176.000 0.177 0.000 0.989 31 Q CA 2.200 58.187 55.803 0.306 0.000 0.853 31 Q CB -0.600 28.267 28.738 0.214 0.000 0.907 31 Q HN 0.578 nan 8.270 nan 0.000 0.418 32 A N 0.746 123.649 122.820 0.138 0.000 1.940 32 A HA -0.136 4.183 4.320 -0.001 0.000 0.219 32 A C 1.959 179.596 177.584 0.088 0.000 1.176 32 A CA 1.182 53.274 52.037 0.093 0.000 0.631 32 A CB -0.494 18.551 19.000 0.074 0.000 0.814 32 A HN 0.413 nan 8.150 nan 0.000 0.446 33 L N -1.232 120.053 121.223 0.103 0.000 2.622 33 L HA 0.066 4.405 4.340 -0.001 0.000 0.233 33 L C 1.642 178.574 176.870 0.105 0.000 1.156 33 L CA 1.611 56.504 54.840 0.088 0.000 0.866 33 L CB -1.504 40.600 42.059 0.075 0.000 0.980 33 L HN 0.732 nan 8.230 nan 0.000 0.448 34 G N -1.568 107.310 108.800 0.130 0.000 2.135 34 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.183 34 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.183 34 G C -0.252 174.752 174.900 0.174 0.000 1.004 34 G CA -0.130 45.040 45.100 0.116 0.000 0.677 34 G HN 0.309 nan 8.290 nan 0.000 0.512 35 W N 1.140 122.452 121.300 0.020 0.000 2.266 35 W HA 0.570 5.229 4.660 -0.001 0.000 0.317 35 W C -0.334 176.204 176.519 0.031 0.000 1.310 35 W CA -0.739 56.620 57.345 0.023 0.000 1.207 35 W CB 1.123 30.595 29.460 0.021 0.000 1.199 35 W HN 0.341 nan 8.180 nan 0.000 0.544 36 V N 9.196 128.859 119.914 -0.418 0.000 2.398 36 V HA 0.288 4.408 4.120 -0.001 0.000 0.282 36 V C 1.068 176.805 176.094 -0.594 0.000 1.014 36 V CA -0.209 61.776 62.300 -0.525 0.000 0.838 36 V CB 0.257 31.970 31.823 -0.184 0.000 1.018 36 V HN 0.907 nan 8.190 nan 0.000 0.432 37 A N 4.141 126.366 122.820 -0.992 0.000 1.909 37 A HA -0.239 4.080 4.320 -0.001 0.000 0.221 37 A C 2.331 179.966 177.584 0.085 0.000 1.223 37 A CA 2.847 54.666 52.037 -0.363 0.000 0.658 37 A CB -0.687 18.110 19.000 -0.339 0.000 0.831 37 A HN 1.227 nan 8.150 nan 0.000 0.462 38 S N -0.830 114.875 115.700 0.009 0.000 2.537 38 S HA -0.083 4.387 4.470 -0.001 0.000 0.240 38 S C 1.366 176.167 174.600 0.334 0.000 0.981 38 S CA 1.494 59.773 58.200 0.132 0.000 0.948 38 S CB -0.240 62.970 63.200 0.016 0.000 0.759 38 S HN 0.656 nan 8.310 nan 0.000 0.531 39 K N 0.516 121.058 120.400 0.236 0.000 2.358 39 K HA 0.265 4.585 4.320 -0.001 0.000 0.197 39 K C 0.986 177.601 176.600 0.026 0.000 1.025 39 K CA 0.254 56.641 56.287 0.167 0.000 1.104 39 K CB 0.074 32.612 32.500 0.064 0.000 0.855 39 K HN 0.432 nan 8.250 nan 0.000 0.531 40 G N 3.968 112.823 108.800 0.093 0.000 2.412 40 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.297 40 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.297 40 G C 0.026 174.888 174.900 -0.062 0.000 0.965 40 G CA 0.807 45.794 45.100 -0.188 0.000 1.134 40 G HN 0.543 nan 8.290 nan 0.000 0.511 41 N N -0.472 118.325 118.700 0.163 0.000 2.338 41 N HA 0.150 4.889 4.740 -0.001 0.000 0.251 41 N C 1.566 177.201 175.510 0.208 0.000 1.199 41 N CA -0.064 53.070 53.050 0.140 0.000 0.879 41 N CB 0.334 38.889 38.487 0.113 0.000 1.159 41 N HN 0.355 nan 8.380 nan 0.000 0.514 42 L N 1.573 122.932 121.223 0.227 0.000 1.989 42 L HA -0.010 4.330 4.340 -0.001 0.000 0.211 42 L C 2.261 179.157 176.870 0.043 0.000 1.071 42 L CA 2.100 56.947 54.840 0.011 0.000 0.749 42 L CB -0.894 41.006 42.059 -0.265 0.000 0.890 42 L HN 0.289 nan 8.230 nan 0.000 0.431 43 A N -1.379 121.497 122.820 0.092 0.000 2.125 43 A HA -0.174 4.146 4.320 -0.001 0.000 0.219 43 A C 1.916 179.504 177.584 0.007 0.000 1.156 43 A CA 1.668 53.722 52.037 0.027 0.000 0.671 43 A CB -0.666 18.318 19.000 -0.026 0.000 0.794 43 A HN 0.602 nan 8.150 nan 0.000 0.459 44 D N -0.449 119.968 120.400 0.028 0.000 2.183 44 D HA -0.066 4.574 4.640 -0.001 0.000 0.205 44 D C 2.137 178.455 176.300 0.029 0.000 0.962 44 D CA 1.837 55.850 54.000 0.022 0.000 0.849 44 D CB -0.037 40.781 40.800 0.029 0.000 0.978 44 D HN 0.472 nan 8.370 nan 0.000 0.488 45 V N -1.743 118.202 119.914 0.051 0.000 3.174 45 V HA 0.458 4.577 4.120 -0.001 0.000 0.254 45 V C 0.880 176.989 176.094 0.025 0.000 1.120 45 V CA 0.622 62.953 62.300 0.051 0.000 1.114 45 V CB 0.087 31.967 31.823 0.094 0.000 0.756 45 V HN 0.068 nan 8.190 nan 0.000 0.467 46 A N 1.021 123.845 122.820 0.006 0.000 3.127 46 A HA 0.756 5.075 4.320 -0.001 0.000 0.319 46 A C -2.952 174.613 177.584 -0.032 0.000 1.104 46 A CA -1.270 50.755 52.037 -0.021 0.000 0.802 46 A CB 0.241 19.214 19.000 -0.045 0.000 1.193 46 A HN 0.354 nan 8.150 nan 0.000 0.479 47 P HA 0.281 nan 4.420 nan 0.000 0.265 47 P C 1.211 178.475 177.300 -0.061 0.000 1.193 47 P CA 2.073 65.147 63.100 -0.042 0.000 0.765 47 P CB 0.806 32.483 31.700 -0.038 0.000 0.823 48 G N 0.932 109.686 108.800 -0.077 0.000 2.155 48 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.257 48 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.257 48 G C 0.121 174.944 174.900 -0.129 0.000 0.983 48 G CA 0.030 45.069 45.100 -0.103 0.000 0.676 48 G HN 0.476 nan 8.290 nan 0.000 0.528 49 K N 0.052 120.389 120.400 -0.105 0.000 2.166 49 K HA 0.807 5.127 4.320 -0.001 0.000 0.245 49 K C -0.241 176.281 176.600 -0.129 0.000 0.967 49 K CA -0.494 55.702 56.287 -0.151 0.000 0.863 49 K CB 1.926 34.350 32.500 -0.126 0.000 1.107 49 K HN 0.123 nan 8.250 nan 0.000 0.436 50 S N 0.810 116.355 115.700 -0.259 0.000 2.569 50 S HA 0.472 4.941 4.470 -0.001 0.000 0.280 50 S C -0.300 174.207 174.600 -0.155 0.000 1.111 50 S CA -0.813 57.251 58.200 -0.226 0.000 0.887 50 S CB 1.257 64.266 63.200 -0.318 0.000 1.095 50 S HN 0.320 nan 8.310 nan 0.000 0.476 51 I N 2.549 122.989 120.570 -0.216 0.000 2.556 51 I HA 0.512 4.681 4.170 -0.001 0.000 0.284 51 I C 0.934 177.142 176.117 0.153 0.000 1.114 51 I CA 0.758 61.976 61.300 -0.136 0.000 1.418 51 I CB -0.048 37.797 38.000 -0.259 0.000 1.394 51 I HN 0.846 nan 8.210 nan 0.000 0.552 52 G N 2.727 111.635 108.800 0.181 0.000 2.442 52 G HA2 0.501 4.460 3.960 -0.001 0.000 0.296 52 G HA3 0.501 4.460 3.960 -0.001 0.000 0.296 52 G C -0.024 174.949 174.900 0.120 0.000 1.564 52 G CA 0.149 45.343 45.100 0.157 0.000 0.828 52 G HN 0.952 nan 8.290 nan 0.000 0.571 53 G N -0.070 108.807 108.800 0.128 0.000 2.218 53 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.216 53 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.216 53 G C 0.011 174.987 174.900 0.128 0.000 0.994 53 G CA 0.385 45.589 45.100 0.174 0.000 0.637 53 G HN 0.826 nan 8.290 nan 0.000 0.505 54 D N 0.709 121.177 120.400 0.114 0.000 2.362 54 D HA 0.336 4.975 4.640 -0.001 0.000 0.242 54 D C 1.294 177.645 176.300 0.084 0.000 1.132 54 D CA 0.007 54.066 54.000 0.100 0.000 0.907 54 D CB 0.929 41.800 40.800 0.119 0.000 1.195 54 D HN 0.325 nan 8.370 nan 0.000 0.429 55 I N 1.334 121.942 120.570 0.063 0.000 2.710 55 I HA -0.065 4.105 4.170 -0.001 0.000 0.286 55 I C 0.233 176.415 176.117 0.109 0.000 1.181 55 I CA 0.236 61.566 61.300 0.052 0.000 1.430 55 I CB 0.230 38.240 38.000 0.017 0.000 1.367 55 I HN 0.166 nan 8.210 nan 0.000 0.577 56 F N 5.666 125.593 119.950 -0.038 0.000 2.403 56 F HA 0.209 4.736 4.527 -0.001 0.000 0.355 56 F C 1.299 177.070 175.800 -0.047 0.000 1.119 56 F CA -0.642 57.329 58.000 -0.049 0.000 1.007 56 F CB 1.387 40.361 39.000 -0.044 0.000 1.194 56 F HN 0.571 nan 8.300 nan 0.000 0.443 57 S N 3.577 118.978 115.700 -0.499 0.000 2.382 57 S HA -0.210 4.259 4.470 -0.001 0.000 0.228 57 S C 1.162 175.532 174.600 -0.384 0.000 1.027 57 S CA 1.359 59.340 58.200 -0.366 0.000 0.991 57 S CB -0.588 62.401 63.200 -0.351 0.000 0.823 57 S HN 0.884 nan 8.310 nan 0.000 0.469 58 N N 0.985 119.227 118.700 -0.762 0.000 2.754 58 N HA -0.191 4.549 4.740 -0.001 0.000 0.248 58 N C 0.516 175.840 175.510 -0.309 0.000 1.093 58 N CA 0.949 53.715 53.050 -0.474 0.000 0.699 58 N CB -1.660 36.664 38.487 -0.272 0.000 1.016 58 N HN 0.676 nan 8.380 nan 0.000 0.552 59 R N 0.152 120.450 120.500 -0.338 0.000 2.117 59 R HA -0.134 4.205 4.340 -0.001 0.000 0.243 59 R C 1.078 177.286 176.300 -0.153 0.000 1.143 59 R CA 1.865 57.837 56.100 -0.213 0.000 0.968 59 R CB -0.203 29.969 30.300 -0.214 0.000 0.863 59 R HN 0.584 nan 8.270 nan 0.000 0.444 60 E N -0.222 119.886 120.200 -0.152 0.000 2.502 60 E HA 0.065 4.415 4.350 -0.001 0.000 0.194 60 E C 0.752 177.306 176.600 -0.076 0.000 1.062 60 E CA 0.270 56.617 56.400 -0.088 0.000 0.867 60 E CB 0.389 30.058 29.700 -0.051 0.000 0.888 60 E HN 0.511 nan 8.360 nan 0.000 0.510 61 G N 2.220 110.952 108.800 -0.113 0.000 2.258 61 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.274 61 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.274 61 G C 0.804 175.630 174.900 -0.122 0.000 1.021 61 G CA 0.934 45.967 45.100 -0.112 0.000 0.798 61 G HN 0.291 nan 8.290 nan 0.000 0.507 62 K N -1.113 119.210 120.400 -0.129 0.000 2.155 62 K HA 0.170 4.489 4.320 -0.001 0.000 0.203 62 K C 1.376 177.786 176.600 -0.317 0.000 1.052 62 K CA 0.494 56.722 56.287 -0.099 0.000 0.948 62 K CB 0.088 32.668 32.500 0.134 0.000 0.728 62 K HN 0.458 nan 8.250 nan 0.000 0.448 63 L N 2.562 123.433 121.223 -0.587 0.000 2.379 63 L HA 0.246 4.586 4.340 -0.001 0.000 0.269 63 L C -2.148 174.457 176.870 -0.441 0.000 1.084 63 L CA -2.435 51.862 54.840 -0.904 0.000 0.802 63 L CB 0.699 41.716 42.059 -1.735 0.000 1.175 63 L HN -0.067 nan 8.230 nan 0.000 0.448 64 P HA 0.082 nan 4.420 nan 0.000 0.267 64 P C -0.408 177.029 177.300 0.229 0.000 1.209 64 P CA -0.026 63.105 63.100 0.050 0.000 0.763 64 P CB 0.852 32.635 31.700 0.138 0.000 0.816 65 G N 2.997 111.880 108.800 0.137 0.000 2.471 65 G HA2 0.760 4.719 3.960 -0.001 0.000 0.332 65 G HA3 0.760 4.719 3.960 -0.001 0.000 0.332 65 G C -0.902 174.051 174.900 0.088 0.000 1.176 65 G CA -0.818 44.382 45.100 0.167 0.000 0.949 65 G HN 0.663 nan 8.290 nan 0.000 0.488 66 K N -1.226 119.207 120.400 0.055 0.000 2.639 66 K HA 0.460 4.779 4.320 -0.001 0.000 0.279 66 K C -0.744 175.849 176.600 -0.011 0.000 0.976 66 K CA -0.718 55.577 56.287 0.014 0.000 0.861 66 K CB 0.786 33.288 32.500 0.003 0.000 1.436 66 K HN 0.354 nan 8.250 nan 0.000 0.400 67 S N 0.954 116.645 115.700 -0.014 0.000 2.575 67 S HA 0.316 4.785 4.470 -0.001 0.000 0.295 67 S C 1.318 175.894 174.600 -0.040 0.000 1.267 67 S CA 1.276 59.462 58.200 -0.022 0.000 1.074 67 S CB 0.042 63.232 63.200 -0.017 0.000 0.829 67 S HN 1.245 nan 8.310 nan 0.000 0.497 68 G N 2.927 111.698 108.800 -0.048 0.000 2.225 68 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.254 68 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.254 68 G C 0.159 174.992 174.900 -0.111 0.000 0.988 68 G CA 0.280 45.340 45.100 -0.067 0.000 0.625 68 G HN 0.750 nan 8.290 nan 0.000 0.527 69 R N 1.599 122.022 120.500 -0.128 0.000 2.340 69 R HA 0.536 4.875 4.340 -0.001 0.000 0.300 69 R C 0.296 176.455 176.300 -0.235 0.000 1.069 69 R CA 0.611 56.570 56.100 -0.235 0.000 0.984 69 R CB 0.428 30.575 30.300 -0.256 0.000 1.003 69 R HN 0.361 nan 8.270 nan 0.000 0.459 70 T N 0.646 114.996 114.554 -0.339 0.000 2.908 70 T HA 0.514 4.863 4.350 -0.001 0.000 0.290 70 T C -0.831 173.622 174.700 -0.411 0.000 1.034 70 T CA -0.795 61.163 62.100 -0.236 0.000 1.010 70 T CB 1.077 69.847 68.868 -0.164 0.000 1.068 70 T HN 0.579 nan 8.240 nan 0.000 0.481 71 W N 0.567 121.774 121.300 -0.155 0.000 2.706 71 W HA 0.759 5.419 4.660 -0.001 0.000 0.346 71 W C 0.483 176.867 176.519 -0.225 0.000 1.071 71 W CA -0.975 56.255 57.345 -0.192 0.000 1.206 71 W CB 1.927 31.364 29.460 -0.038 0.000 1.413 71 W HN 0.582 nan 8.180 nan 0.000 0.542 72 R N 1.028 121.394 120.500 -0.224 0.000 2.808 72 R HA 0.475 4.814 4.340 -0.001 0.000 0.272 72 R C -0.846 175.227 176.300 -0.378 0.000 0.995 72 R CA -1.122 54.755 56.100 -0.372 0.000 0.917 72 R CB 2.804 32.678 30.300 -0.709 0.000 1.217 72 R HN 0.653 nan 8.270 nan 0.000 0.471 73 E N 0.420 120.572 120.200 -0.081 0.000 2.410 73 E HA 0.851 5.200 4.350 -0.001 0.000 0.269 73 E C -1.609 175.082 176.600 0.152 0.000 0.937 73 E CA -1.250 55.179 56.400 0.047 0.000 0.793 73 E CB 2.308 32.069 29.700 0.101 0.000 1.314 73 E HN 0.569 nan 8.360 nan 0.000 0.447 74 A N 1.423 124.331 122.820 0.147 0.000 2.577 74 A HA 0.435 4.754 4.320 -0.001 0.000 0.297 74 A C -1.717 175.942 177.584 0.125 0.000 1.060 74 A CA -0.941 51.138 52.037 0.070 0.000 0.697 74 A CB 1.400 20.258 19.000 -0.237 0.000 1.281 74 A HN 0.615 nan 8.150 nan 0.000 0.402 75 D N 1.063 121.579 120.400 0.193 0.000 2.414 75 D HA 0.471 5.110 4.640 -0.001 0.000 0.242 75 D C -0.026 176.379 176.300 0.175 0.000 1.129 75 D CA 0.624 54.721 54.000 0.161 0.000 0.885 75 D CB 0.597 41.451 40.800 0.091 0.000 1.198 75 D HN 0.307 nan 8.370 nan 0.000 0.437 76 I N 2.472 123.056 120.570 0.023 0.000 2.569 76 I HA 0.199 4.369 4.170 -0.001 0.000 0.296 76 I C 0.279 176.312 176.117 -0.140 0.000 1.028 76 I CA -0.577 60.624 61.300 -0.164 0.000 1.082 76 I CB 1.604 39.200 38.000 -0.673 0.000 1.264 76 I HN 0.381 nan 8.210 nan 0.000 0.429 77 N N 2.840 121.459 118.700 -0.136 0.000 2.782 77 N HA -0.286 4.453 4.740 -0.001 0.000 0.251 77 N C -0.507 174.997 175.510 -0.010 0.000 1.101 77 N CA 0.736 53.734 53.050 -0.087 0.000 0.764 77 N CB -1.667 36.761 38.487 -0.098 0.000 1.122 77 N HN 0.633 nan 8.380 nan 0.000 0.561 78 Y N 0.777 121.024 120.300 -0.089 0.000 2.304 78 Y HA 0.398 4.948 4.550 -0.001 0.000 0.328 78 Y C 1.549 177.390 175.900 -0.097 0.000 1.123 78 Y CA 0.777 58.832 58.100 -0.074 0.000 1.218 78 Y CB 0.943 39.362 38.460 -0.068 0.000 1.207 78 Y HN 0.030 nan 8.280 nan 0.000 0.495 79 T N 2.072 116.070 114.554 -0.927 0.000 3.272 79 T HA 0.209 4.558 4.350 -0.001 0.000 0.247 79 T C -0.482 173.663 174.700 -0.926 0.000 0.990 79 T CA 0.562 62.256 62.100 -0.676 0.000 1.213 79 T CB -0.055 68.587 68.868 -0.376 0.000 1.124 79 T HN 0.611 nan 8.240 nan 0.000 0.401 80 S N -0.850 114.252 115.700 -0.997 0.000 2.636 80 S HA 0.672 5.142 4.470 -0.001 0.000 0.268 80 S C 0.181 174.603 174.600 -0.297 0.000 1.159 80 S CA -0.078 57.782 58.200 -0.567 0.000 0.815 80 S CB 1.310 64.348 63.200 -0.269 0.000 1.130 80 S HN 1.197 nan 8.310 nan 0.000 0.471 81 G N 0.465 109.224 108.800 -0.068 0.000 2.525 81 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.248 81 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.248 81 G C -0.702 174.223 174.900 0.042 0.000 1.238 81 G CA -0.119 44.901 45.100 -0.132 0.000 0.926 81 G HN 1.112 nan 8.290 nan 0.000 0.574 82 F N 2.074 122.164 119.950 0.234 0.000 2.410 82 F HA 0.582 5.108 4.527 -0.001 0.000 0.334 82 F C 1.748 177.720 175.800 0.288 0.000 1.134 82 F CA -0.200 57.939 58.000 0.231 0.000 1.227 82 F CB 0.592 39.674 39.000 0.137 0.000 1.194 82 F HN 0.481 nan 8.300 nan 0.000 0.571 83 R N 1.422 122.163 120.500 0.403 0.000 2.738 83 R HA 0.136 4.476 4.340 -0.001 0.000 0.268 83 R C 0.060 176.487 176.300 0.213 0.000 1.062 83 R CA -0.419 55.820 56.100 0.232 0.000 1.158 83 R CB 0.231 30.593 30.300 0.103 0.000 1.046 83 R HN 0.742 nan 8.270 nan 0.000 0.493 84 N N -1.154 117.653 118.700 0.179 0.000 2.717 84 N HA 0.065 4.804 4.740 -0.001 0.000 0.314 84 N C 0.076 175.609 175.510 0.038 0.000 1.324 84 N CA -0.627 52.485 53.050 0.104 0.000 0.902 84 N CB 0.326 38.880 38.487 0.112 0.000 1.126 84 N HN 0.445 nan 8.380 nan 0.000 0.579 85 S N -2.965 112.743 115.700 0.014 0.000 2.557 85 S HA 0.210 4.679 4.470 -0.001 0.000 0.223 85 S C -0.776 173.841 174.600 0.029 0.000 0.969 85 S CA -0.569 57.630 58.200 -0.002 0.000 0.927 85 S CB -0.574 62.611 63.200 -0.025 0.000 0.806 85 S HN 0.473 nan 8.310 nan 0.000 0.489 86 D N 2.553 122.988 120.400 0.060 0.000 2.233 86 D HA 0.499 5.138 4.640 -0.001 0.000 0.240 86 D C 0.023 176.375 176.300 0.086 0.000 1.074 86 D CA -0.222 53.849 54.000 0.119 0.000 0.838 86 D CB 1.018 41.879 40.800 0.103 0.000 1.124 86 D HN 0.179 nan 8.370 nan 0.000 0.475 87 R N 1.469 122.062 120.500 0.154 0.000 2.698 87 R HA 0.538 4.878 4.340 -0.001 0.000 0.275 87 R C -0.680 175.814 176.300 0.322 0.000 1.001 87 R CA -0.841 55.343 56.100 0.141 0.000 0.896 87 R CB 2.426 32.720 30.300 -0.011 0.000 1.218 87 R HN 0.451 nan 8.270 nan 0.000 0.462 88 I N 2.518 123.260 120.570 0.287 0.000 2.412 88 I HA 0.355 4.524 4.170 -0.001 0.000 0.296 88 I C -1.009 175.273 176.117 0.276 0.000 0.987 88 I CA -0.923 60.593 61.300 0.361 0.000 1.180 88 I CB 1.010 39.213 38.000 0.338 0.000 1.340 88 I HN 0.258 nan 8.210 nan 0.000 0.455 89 L N 8.518 129.905 121.223 0.273 0.000 2.333 89 L HA 0.450 4.790 4.340 -0.001 0.000 0.280 89 L C -1.121 176.035 176.870 0.476 0.000 1.004 89 L CA -0.663 54.279 54.840 0.172 0.000 0.820 89 L CB 1.197 43.142 42.059 -0.189 0.000 1.247 89 L HN 0.580 nan 8.230 nan 0.000 0.416 90 Y N 0.552 121.046 120.300 0.322 0.000 2.477 90 Y HA 0.725 5.274 4.550 -0.001 0.000 0.347 90 Y C 0.078 175.910 175.900 -0.114 0.000 0.981 90 Y CA -1.326 56.898 58.100 0.206 0.000 1.033 90 Y CB 1.300 39.855 38.460 0.159 0.000 1.245 90 Y HN 0.563 nan 8.280 nan 0.000 0.455 91 S N 0.509 115.850 115.700 -0.598 0.000 2.713 91 S HA 0.325 4.794 4.470 -0.001 0.000 0.283 91 S C 0.894 174.881 174.600 -1.021 0.000 1.161 91 S CA -0.139 57.337 58.200 -1.207 0.000 0.999 91 S CB 1.167 63.285 63.200 -1.803 0.000 1.039 91 S HN 1.046 nan 8.310 nan 0.000 0.548 92 S N -0.052 115.093 115.700 -0.925 0.000 2.447 92 S HA -0.109 4.360 4.470 -0.001 0.000 0.233 92 S C 0.710 174.715 174.600 -0.992 0.000 1.006 92 S CA 0.899 58.576 58.200 -0.872 0.000 0.957 92 S CB -0.779 62.119 63.200 -0.503 0.000 0.773 92 S HN 0.886 nan 8.310 nan 0.000 0.507 93 D N -0.859 119.069 120.400 -0.787 0.000 2.463 93 D HA 0.076 4.716 4.640 -0.001 0.000 0.224 93 D C -0.392 175.705 176.300 -0.338 0.000 1.174 93 D CA -0.785 52.927 54.000 -0.480 0.000 0.829 93 D CB -1.368 39.288 40.800 -0.241 0.000 0.993 93 D HN 0.585 nan 8.370 nan 0.000 0.497 94 W N 0.218 121.395 121.300 -0.205 0.000 4.435 94 W HA -0.234 4.425 4.660 -0.001 0.000 0.351 94 W C -0.402 176.091 176.519 -0.044 0.000 1.319 94 W CA -0.369 56.893 57.345 -0.138 0.000 0.791 94 W CB -2.293 27.040 29.460 -0.212 0.000 2.419 94 W HN 0.085 nan 8.180 nan 0.000 1.406 95 L N 1.208 122.433 121.223 0.003 0.000 2.395 95 L HA 0.543 4.882 4.340 -0.001 0.000 0.269 95 L C 0.878 177.924 176.870 0.293 0.000 1.133 95 L CA -0.524 54.408 54.840 0.152 0.000 0.812 95 L CB 0.486 42.672 42.059 0.210 0.000 1.125 95 L HN -0.054 nan 8.230 nan 0.000 0.452 96 I N 2.196 122.936 120.570 0.283 0.000 2.499 96 I HA 0.362 4.531 4.170 -0.001 0.000 0.288 96 I C -1.127 175.087 176.117 0.162 0.000 1.048 96 I CA -0.568 60.931 61.300 0.332 0.000 1.062 96 I CB 1.816 39.966 38.000 0.250 0.000 1.238 96 I HN 0.376 nan 8.210 nan 0.000 0.426 97 Y N 4.440 124.877 120.300 0.229 0.000 2.630 97 Y HA 0.609 5.159 4.550 -0.001 0.000 0.337 97 Y C -0.229 175.747 175.900 0.128 0.000 1.051 97 Y CA -0.844 57.333 58.100 0.128 0.000 1.121 97 Y CB 2.172 40.651 38.460 0.032 0.000 1.299 97 Y HN 0.443 nan 8.280 nan 0.000 0.498 98 K N -0.657 119.878 120.400 0.224 0.000 2.482 98 K HA 0.823 5.142 4.320 -0.001 0.000 0.257 98 K C -1.489 175.160 176.600 0.081 0.000 0.969 98 K CA -0.880 55.443 56.287 0.060 0.000 0.842 98 K CB 2.469 34.629 32.500 -0.567 0.000 1.359 98 K HN 0.560 nan 8.250 nan 0.000 0.441 99 T N 0.025 114.604 114.554 0.043 0.000 2.952 99 T HA 0.323 4.673 4.350 -0.001 0.000 0.305 99 T C -0.209 174.473 174.700 -0.030 0.000 1.064 99 T CA -0.319 61.703 62.100 -0.130 0.000 1.008 99 T CB 1.512 70.150 68.868 -0.385 0.000 1.078 99 T HN 0.794 nan 8.240 nan 0.000 0.459 100 T N -0.230 114.286 114.554 -0.064 0.000 3.043 100 T HA 0.238 4.587 4.350 -0.001 0.000 0.272 100 T C 0.187 174.880 174.700 -0.012 0.000 0.990 100 T CA 0.035 62.158 62.100 0.037 0.000 0.897 100 T CB -0.081 68.827 68.868 0.067 0.000 1.111 100 T HN 0.624 nan 8.240 nan 0.000 0.529 101 D N 0.328 120.682 120.400 -0.077 0.000 2.892 101 D HA 0.114 4.753 4.640 -0.001 0.000 0.291 101 D C 0.131 176.434 176.300 0.004 0.000 1.341 101 D CA -0.756 53.219 54.000 -0.041 0.000 0.844 101 D CB -1.316 39.447 40.800 -0.062 0.000 1.093 101 D HN 0.542 nan 8.370 nan 0.000 0.480 102 H N 0.921 119.884 119.070 -0.178 0.000 2.680 102 H HA -0.298 4.258 4.556 -0.001 0.000 0.328 102 H C -0.494 174.800 175.328 -0.057 0.000 1.139 102 H CA 0.622 56.557 56.048 -0.188 0.000 1.124 102 H CB -1.197 28.579 29.762 0.024 0.000 1.584 102 H HN 0.469 nan 8.280 nan 0.000 0.410 103 Y N -2.352 117.849 120.300 -0.166 0.000 4.798 103 Y HA -0.416 4.133 4.550 -0.001 0.000 0.237 103 Y C 1.719 177.380 175.900 -0.397 0.000 1.017 103 Y CA 1.375 59.297 58.100 -0.297 0.000 2.010 103 Y CB -1.963 36.538 38.460 0.068 0.000 1.582 103 Y HN 0.550 nan 8.280 nan 0.000 0.621 104 Q N 0.258 119.917 119.800 -0.235 0.000 2.062 104 Q HA -0.013 4.327 4.340 -0.001 0.000 0.196 104 Q C 1.135 176.972 176.000 -0.272 0.000 0.967 104 Q CA 1.631 57.341 55.803 -0.156 0.000 0.832 104 Q CB 0.241 28.930 28.738 -0.081 0.000 0.899 104 Q HN 0.603 nan 8.270 nan 0.000 0.442 105 T N -2.197 112.080 114.554 -0.461 0.000 2.906 105 T HA 0.641 4.991 4.350 -0.001 0.000 0.295 105 T C -0.917 173.390 174.700 -0.655 0.000 1.061 105 T CA -0.819 61.053 62.100 -0.381 0.000 1.000 105 T CB 1.348 70.119 68.868 -0.163 0.000 1.103 105 T HN -0.042 nan 8.240 nan 0.000 0.486 106 F N 0.852 120.800 119.950 -0.003 0.000 2.565 106 F HA 0.695 5.221 4.527 -0.001 0.000 0.313 106 F C 0.414 176.297 175.800 0.139 0.000 1.091 106 F CA -0.661 57.359 58.000 0.034 0.000 0.915 106 F CB 2.780 41.748 39.000 -0.054 0.000 1.208 106 F HN 0.916 nan 8.300 nan 0.000 0.453 107 T N -0.745 114.010 114.554 0.336 0.000 2.881 107 T HA 0.391 4.740 4.350 -0.001 0.000 0.290 107 T C -0.864 173.842 174.700 0.009 0.000 1.000 107 T CA -1.119 61.092 62.100 0.186 0.000 0.978 107 T CB 1.814 70.692 68.868 0.017 0.000 0.997 107 T HN 0.655 nan 8.240 nan 0.000 0.443 108 K N 2.771 122.990 120.400 -0.303 0.000 2.412 108 K HA 0.276 4.596 4.320 -0.001 0.000 0.281 108 K C 0.722 177.111 176.600 -0.351 0.000 1.027 108 K CA -0.378 55.411 56.287 -0.832 0.000 0.989 108 K CB 0.230 32.291 32.500 -0.731 0.000 0.935 108 K HN 0.803 nan 8.250 nan 0.000 0.475 109 I N 0.144 120.546 120.570 -0.281 0.000 4.403 109 I HA 0.291 4.461 4.170 -0.001 0.000 0.331 109 I C 0.142 176.225 176.117 -0.058 0.000 1.327 109 I CA -0.632 60.599 61.300 -0.116 0.000 1.175 109 I CB 0.395 38.361 38.000 -0.055 0.000 1.165 109 I HN 0.320 nan 8.210 nan 0.000 0.413 110 R N 0.000 120.457 120.500 -0.071 0.000 2.786 110 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 110 R CA 0.000 56.101 56.100 0.002 0.000 0.921 110 R CB 0.000 30.343 30.300 0.072 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535