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 1xvd_1_E DATA FIRST_RESID 3 DATA SEQUENCE KLGIHSNDTR DAWVNKIAQL NTLEKAAEML KQFRMDHTTP FRNSYELDND DATA SEQUENCE YLWIEAKLEE KVAVLKARAF NEVDFRHKTA FGEDAKSVLD GTVAKMNAAK DATA SEQUENCE DKWEAEKIHI GFRQAYKPPI MPVNYFLDGE RQLGTRLMEL RNLNYYDTPL DATA SEQUENCE EELRKQRGVR VVHLQS 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 0.191 3 K C 0.000 176.589 176.600 -0.018 0.000 0.988 3 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 3 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 4 L N 2.970 124.178 121.223 -0.026 0.000 3.429 4 L HA 0.412 4.752 4.340 -0.000 0.000 0.311 4 L C 0.422 177.262 176.870 -0.051 0.000 1.274 4 L CA 0.199 55.021 54.840 -0.031 0.000 1.037 4 L CB 0.849 42.895 42.059 -0.021 0.000 1.433 4 L HN 0.667 nan 8.230 nan 0.000 0.614 5 G N -0.194 108.569 108.800 -0.062 0.000 2.744 5 G HA2 0.117 4.077 3.960 -0.000 0.000 0.257 5 G HA3 0.117 4.077 3.960 -0.000 0.000 0.257 5 G C 1.036 175.853 174.900 -0.138 0.000 1.244 5 G CA 0.028 45.076 45.100 -0.087 0.000 0.916 5 G HN 0.226 nan 8.290 nan 0.000 0.564 6 I N -0.739 119.711 120.570 -0.200 0.000 2.235 6 I HA -0.051 4.119 4.170 -0.000 0.000 0.241 6 I C 2.196 178.064 176.117 -0.416 0.000 1.085 6 I CA 0.776 61.879 61.300 -0.329 0.000 1.378 6 I CB -0.172 37.544 38.000 -0.474 0.000 1.076 6 I HN 0.449 nan 8.210 nan 0.000 0.415 7 H N -0.983 117.982 119.070 -0.176 0.000 2.525 7 H HA 0.248 4.804 4.556 -0.000 0.000 0.275 7 H C 0.491 175.596 175.328 -0.371 0.000 0.984 7 H CA 0.377 56.264 56.048 -0.269 0.000 1.264 7 H CB 0.586 30.245 29.762 -0.172 0.000 1.432 7 H HN 0.091 nan 8.280 nan 0.000 0.549 8 S N 1.018 116.617 115.700 -0.169 0.000 2.736 8 S HA 0.416 4.886 4.470 -0.000 0.000 0.285 8 S C -1.015 173.502 174.600 -0.138 0.000 1.163 8 S CA -0.826 57.262 58.200 -0.185 0.000 1.025 8 S CB 0.586 63.728 63.200 -0.098 0.000 1.030 8 S HN 0.632 nan 8.310 nan 0.000 0.486 9 N N 2.231 120.847 118.700 -0.140 0.000 3.039 9 N HA 0.442 5.182 4.740 -0.000 0.000 0.257 9 N C -0.285 175.205 175.510 -0.034 0.000 1.497 9 N CA -0.773 52.232 53.050 -0.075 0.000 0.861 9 N CB 0.085 38.528 38.487 -0.074 0.000 1.479 9 N HN 0.179 nan 8.380 nan 0.000 0.547 10 D N -0.440 119.959 120.400 -0.003 0.000 2.144 10 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 10 D C 1.094 177.434 176.300 0.066 0.000 0.984 10 D CA 1.709 55.724 54.000 0.025 0.000 0.834 10 D CB -0.435 40.379 40.800 0.024 0.000 0.955 10 D HN 0.650 nan 8.370 nan 0.000 0.465 11 T N 1.071 115.676 114.554 0.086 0.000 2.684 11 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 11 T C 2.021 176.888 174.700 0.278 0.000 1.036 11 T CA 1.005 63.216 62.100 0.185 0.000 1.148 11 T CB -0.041 68.925 68.868 0.164 0.000 0.863 11 T HN 0.165 nan 8.240 nan 0.000 0.436 12 R N 0.865 121.457 120.500 0.153 0.000 2.096 12 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 12 R C 2.211 178.666 176.300 0.258 0.000 1.127 12 R CA 1.412 57.629 56.100 0.196 0.000 0.968 12 R CB -0.288 29.877 30.300 -0.225 0.000 0.861 12 R HN 0.398 nan 8.270 nan 0.000 0.440 13 D N 0.710 121.190 120.400 0.134 0.000 2.117 13 D HA -0.112 4.528 4.640 -0.000 0.000 0.198 13 D C 1.865 178.238 176.300 0.121 0.000 0.982 13 D CA 1.452 55.523 54.000 0.119 0.000 0.828 13 D CB -0.269 40.565 40.800 0.057 0.000 0.967 13 D HN 0.210 nan 8.370 nan 0.000 0.464 14 A N 0.341 123.224 122.820 0.104 0.000 1.908 14 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 14 A C 2.120 179.674 177.584 -0.052 0.000 1.181 14 A CA 1.302 53.342 52.037 0.006 0.000 0.627 14 A CB -1.211 17.774 19.000 -0.025 0.000 0.818 14 A HN 0.284 nan 8.150 nan 0.000 0.445 15 W N -0.515 120.839 121.300 0.091 0.000 2.436 15 W HA -0.033 4.627 4.660 -0.000 0.000 0.284 15 W C 2.271 178.827 176.519 0.061 0.000 1.225 15 W CA 1.192 58.587 57.345 0.083 0.000 1.271 15 W CB -0.405 29.117 29.460 0.104 0.000 1.114 15 W HN 0.125 nan 8.180 nan 0.000 0.559 16 V N 0.971 121.055 119.914 0.283 0.000 2.343 16 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 16 V C 2.093 178.240 176.094 0.088 0.000 1.051 16 V CA 1.984 64.394 62.300 0.185 0.000 1.036 16 V CB -0.825 31.122 31.823 0.207 0.000 0.654 16 V HN 0.214 nan 8.190 nan 0.000 0.451 17 N N 0.193 118.925 118.700 0.053 0.000 2.120 17 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 17 N C 1.883 177.376 175.510 -0.029 0.000 1.024 17 N CA 1.433 54.486 53.050 0.004 0.000 0.852 17 N CB -0.287 38.191 38.487 -0.016 0.000 1.003 17 N HN 0.492 nan 8.380 nan 0.000 0.424 18 K N 1.002 121.357 120.400 -0.074 0.000 2.026 18 K HA -0.001 4.319 4.320 -0.000 0.000 0.208 18 K C 2.056 178.635 176.600 -0.035 0.000 1.048 18 K CA 0.863 57.075 56.287 -0.126 0.000 0.929 18 K CB -0.077 32.216 32.500 -0.345 0.000 0.713 18 K HN 0.078 nan 8.250 nan 0.000 0.439 19 I N 0.653 121.240 120.570 0.029 0.000 2.394 19 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 19 I C 2.254 178.375 176.117 0.006 0.000 1.136 19 I CA 0.899 62.223 61.300 0.039 0.000 1.425 19 I CB -0.238 37.792 38.000 0.049 0.000 1.079 19 I HN 0.213 nan 8.210 nan 0.000 0.425 20 A N -0.104 122.718 122.820 0.004 0.000 2.070 20 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 20 A C 2.004 179.583 177.584 -0.008 0.000 1.159 20 A CA 1.200 53.235 52.037 -0.003 0.000 0.656 20 A CB -0.215 18.786 19.000 0.002 0.000 0.800 20 A HN 0.354 nan 8.150 nan 0.000 0.453 21 Q N -0.579 119.214 119.800 -0.011 0.000 2.320 21 Q HA 0.271 4.611 4.340 -0.000 0.000 0.201 21 Q C -0.298 175.698 176.000 -0.007 0.000 0.910 21 Q CA 0.248 56.044 55.803 -0.012 0.000 0.946 21 Q CB -0.031 28.694 28.738 -0.021 0.000 1.062 21 Q HN 0.608 nan 8.270 nan 0.000 0.503 22 L N 1.875 123.096 121.223 -0.004 0.000 2.282 22 L HA 0.261 4.601 4.340 -0.000 0.000 0.287 22 L C 0.617 177.483 176.870 -0.007 0.000 1.075 22 L CA -0.193 54.647 54.840 0.000 0.000 0.839 22 L CB 0.409 42.471 42.059 0.004 0.000 1.219 22 L HN -0.042 nan 8.230 nan 0.000 0.434 23 N N 1.235 119.933 118.700 -0.003 0.000 2.187 23 N HA 0.069 4.809 4.740 -0.000 0.000 0.212 23 N C 0.213 175.721 175.510 -0.004 0.000 1.152 23 N CA 0.078 53.124 53.050 -0.006 0.000 0.872 23 N CB 1.241 39.725 38.487 -0.004 0.000 1.025 23 N HN 0.601 nan 8.380 nan 0.000 0.514 24 T N -2.526 112.028 114.554 0.000 0.000 2.900 24 T HA 0.337 4.687 4.350 -0.000 0.000 0.295 24 T C 0.979 175.677 174.700 -0.004 0.000 1.044 24 T CA -0.747 61.356 62.100 0.006 0.000 0.995 24 T CB 2.114 70.995 68.868 0.021 0.000 1.072 24 T HN -0.170 nan 8.240 nan 0.000 0.473 25 L N 1.601 122.817 121.223 -0.011 0.000 1.989 25 L HA 0.034 4.374 4.340 -0.000 0.000 0.211 25 L C 2.609 179.466 176.870 -0.021 0.000 1.071 25 L CA 2.444 57.255 54.840 -0.049 0.000 0.749 25 L CB -0.960 41.056 42.059 -0.071 0.000 0.890 25 L HN 1.017 nan 8.230 nan 0.000 0.431 26 E N -0.622 119.602 120.200 0.040 0.000 2.097 26 E HA -0.320 4.030 4.350 -0.000 0.000 0.196 26 E C 2.285 178.943 176.600 0.098 0.000 1.000 26 E CA 1.770 58.227 56.400 0.096 0.000 0.804 26 E CB -0.152 29.619 29.700 0.117 0.000 0.740 26 E HN 0.536 nan 8.360 nan 0.000 0.454 27 K N -0.280 120.158 120.400 0.062 0.000 2.025 27 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 27 K C 2.108 178.742 176.600 0.056 0.000 1.049 27 K CA 1.061 57.385 56.287 0.061 0.000 0.933 27 K CB -0.181 32.344 32.500 0.041 0.000 0.714 27 K HN 0.186 nan 8.250 nan 0.000 0.438 28 A N 1.163 123.995 122.820 0.020 0.000 1.858 28 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 28 A C 2.330 179.910 177.584 -0.005 0.000 1.190 28 A CA 2.063 54.101 52.037 0.001 0.000 0.617 28 A CB -0.962 18.014 19.000 -0.039 0.000 0.827 28 A HN 0.459 nan 8.150 nan 0.000 0.443 29 A N -0.361 122.428 122.820 -0.052 0.000 1.883 29 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 29 A C 1.989 179.640 177.584 0.112 0.000 1.186 29 A CA 2.354 54.310 52.037 -0.134 0.000 0.624 29 A CB -0.561 18.194 19.000 -0.409 0.000 0.822 29 A HN 0.560 nan 8.150 nan 0.000 0.444 30 E N -0.430 119.924 120.200 0.256 0.000 2.110 30 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 30 E C 1.941 178.654 176.600 0.190 0.000 0.988 30 E CA 1.772 58.348 56.400 0.294 0.000 0.804 30 E CB -0.379 29.441 29.700 0.201 0.000 0.745 30 E HN 0.598 nan 8.360 nan 0.000 0.458 31 M N -0.579 119.113 119.600 0.153 0.000 2.175 31 M HA -0.078 4.402 4.480 -0.000 0.000 0.264 31 M C 1.890 178.309 176.300 0.200 0.000 1.063 31 M CA 1.137 56.543 55.300 0.177 0.000 1.119 31 M CB -0.149 32.550 32.600 0.166 0.000 1.377 31 M HN 0.323 nan 8.290 nan 0.000 0.415 32 L N 0.617 121.913 121.223 0.122 0.000 2.017 32 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 32 L C 2.230 179.186 176.870 0.143 0.000 1.073 32 L CA 2.113 57.004 54.840 0.084 0.000 0.745 32 L CB -0.930 41.114 42.059 -0.025 0.000 0.894 32 L HN 0.401 nan 8.230 nan 0.000 0.432 33 K N -1.154 119.335 120.400 0.148 0.000 2.057 33 K HA -0.255 4.065 4.320 -0.000 0.000 0.207 33 K C 2.247 178.905 176.600 0.097 0.000 1.049 33 K CA 1.528 57.890 56.287 0.126 0.000 0.931 33 K CB -0.156 32.457 32.500 0.187 0.000 0.714 33 K HN 0.370 nan 8.250 nan 0.000 0.440 34 Q N 0.182 120.057 119.800 0.124 0.000 2.050 34 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 34 Q C 1.758 177.808 176.000 0.083 0.000 0.980 34 Q CA 1.848 57.704 55.803 0.088 0.000 0.840 34 Q CB -0.506 28.305 28.738 0.121 0.000 0.898 34 Q HN 0.408 nan 8.270 nan 0.000 0.424 35 F N 0.555 120.535 119.950 0.051 0.000 2.095 35 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 35 F C 2.069 177.860 175.800 -0.014 0.000 1.104 35 F CA 1.847 59.890 58.000 0.072 0.000 1.232 35 F CB -0.064 38.970 39.000 0.058 0.000 0.987 35 F HN 0.039 nan 8.300 nan 0.000 0.475 36 R N -0.787 119.809 120.500 0.161 0.000 2.096 36 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 36 R C 2.126 178.364 176.300 -0.103 0.000 1.127 36 R CA 1.668 57.793 56.100 0.041 0.000 0.968 36 R CB -0.282 30.060 30.300 0.070 0.000 0.861 36 R HN 0.295 nan 8.270 nan 0.000 0.440 37 M N 0.383 119.921 119.600 -0.104 0.000 2.200 37 M HA -0.096 4.384 4.480 -0.000 0.000 0.265 37 M C 1.247 177.400 176.300 -0.245 0.000 1.066 37 M CA 1.491 56.716 55.300 -0.124 0.000 1.127 37 M CB -0.588 31.962 32.600 -0.083 0.000 1.379 37 M HN 0.014 nan 8.290 nan 0.000 0.420 38 D N -0.609 119.546 120.400 -0.408 0.000 2.123 38 D HA -0.081 4.559 4.640 -0.000 0.000 0.200 38 D C 1.658 177.390 176.300 -0.946 0.000 0.976 38 D CA 1.173 54.750 54.000 -0.706 0.000 0.831 38 D CB -0.014 40.193 40.800 -0.988 0.000 0.974 38 D HN 0.464 nan 8.370 nan 0.000 0.469 39 H N -1.112 117.604 119.070 -0.590 0.000 2.893 39 H HA 0.184 4.740 4.556 -0.000 0.000 0.270 39 H C 0.521 175.299 175.328 -0.917 0.000 1.095 39 H CA 0.205 55.794 56.048 -0.766 0.000 1.186 39 H CB 0.701 29.843 29.762 -1.032 0.000 1.562 39 H HN 0.085 nan 8.280 nan 0.000 0.536 40 T N -0.316 113.911 114.554 -0.545 0.000 2.932 40 T HA 0.476 4.826 4.350 -0.000 0.000 0.289 40 T C 0.141 174.644 174.700 -0.328 0.000 1.039 40 T CA 0.053 61.845 62.100 -0.513 0.000 1.024 40 T CB 2.951 71.722 68.868 -0.162 0.000 1.090 40 T HN 0.437 nan 8.240 nan 0.000 0.496 41 T N -0.407 113.991 114.554 -0.260 0.000 0.541 41 T HA -0.078 4.272 4.350 -0.000 0.000 0.774 41 T C -2.027 172.538 174.700 -0.225 0.000 0.992 41 T CA -0.002 61.973 62.100 -0.208 0.000 4.077 41 T CB -1.974 66.772 68.868 -0.204 0.000 2.303 41 T HN 0.620 nan 8.240 nan 0.000 0.398 42 P HA 0.091 nan 4.420 nan 0.000 0.231 42 P C 0.942 178.311 177.300 0.115 0.000 1.158 42 P CA 0.844 63.913 63.100 -0.051 0.000 0.763 42 P CB -0.264 31.370 31.700 -0.111 0.000 0.805 43 F N 0.521 120.471 119.950 0.001 0.000 2.664 43 F HA 0.180 4.707 4.527 -0.000 0.000 0.303 43 F C 1.584 177.337 175.800 -0.079 0.000 1.092 43 F CA -1.411 56.584 58.000 -0.008 0.000 1.305 43 F CB -0.830 38.172 39.000 0.004 0.000 1.054 43 F HN -0.103 nan 8.300 nan 0.000 0.565 44 R N 0.436 120.915 120.500 -0.036 0.000 2.758 44 R HA -0.065 4.275 4.340 -0.000 0.000 0.263 44 R C 0.481 176.704 176.300 -0.129 0.000 1.010 44 R CA 0.369 56.349 56.100 -0.200 0.000 1.114 44 R CB -0.048 29.973 30.300 -0.467 0.000 0.985 44 R HN 0.275 nan 8.270 nan 0.000 0.439 45 N N -0.422 118.174 118.700 -0.174 0.000 2.381 45 N HA -0.127 4.613 4.740 -0.000 0.000 0.182 45 N C -0.068 175.398 175.510 -0.075 0.000 1.025 45 N CA 1.266 54.248 53.050 -0.112 0.000 0.888 45 N CB 0.116 38.516 38.487 -0.144 0.000 0.965 45 N HN 0.774 nan 8.380 nan 0.000 0.438 46 S N -1.566 114.058 115.700 -0.127 0.000 2.567 46 S HA 0.238 4.708 4.470 -0.000 0.000 0.270 46 S C -1.151 173.412 174.600 -0.061 0.000 1.152 46 S CA -0.864 57.333 58.200 -0.005 0.000 0.835 46 S CB 0.417 63.630 63.200 0.021 0.000 1.115 46 S HN 0.078 nan 8.310 nan 0.000 0.459 47 Y N 1.574 121.876 120.300 0.003 0.000 2.571 47 Y HA 0.245 4.795 4.550 -0.000 0.000 0.275 47 Y C 2.075 178.000 175.900 0.042 0.000 1.179 47 Y CA 0.049 58.156 58.100 0.012 0.000 1.242 47 Y CB 0.059 38.527 38.460 0.013 0.000 1.126 47 Y HN 0.900 nan 8.280 nan 0.000 0.524 48 E N -0.030 120.259 120.200 0.148 0.000 2.160 48 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 48 E C 0.856 177.510 176.600 0.090 0.000 0.991 48 E CA 1.388 57.863 56.400 0.124 0.000 0.810 48 E CB -0.355 29.422 29.700 0.127 0.000 0.742 48 E HN 0.455 nan 8.360 nan 0.000 0.466 49 L N 1.317 122.560 121.223 0.033 0.000 2.791 49 L HA 0.156 4.496 4.340 -0.000 0.000 0.239 49 L C 1.196 178.137 176.870 0.118 0.000 1.203 49 L CA -0.268 54.563 54.840 -0.015 0.000 1.002 49 L CB 0.094 41.972 42.059 -0.301 0.000 1.295 49 L HN 0.025 nan 8.230 nan 0.000 0.504 50 D N 1.366 121.864 120.400 0.162 0.000 2.172 50 D HA -0.234 4.406 4.640 -0.000 0.000 0.196 50 D C 1.631 178.081 176.300 0.250 0.000 0.999 50 D CA 1.551 55.721 54.000 0.284 0.000 0.856 50 D CB 0.285 41.262 40.800 0.295 0.000 0.934 50 D HN 0.193 nan 8.370 nan 0.000 0.453 51 N N -0.245 118.533 118.700 0.131 0.000 2.467 51 N HA -0.013 4.727 4.740 -0.000 0.000 0.184 51 N C 0.187 175.701 175.510 0.008 0.000 1.106 51 N CA 0.555 53.635 53.050 0.050 0.000 0.892 51 N CB 0.466 38.965 38.487 0.019 0.000 0.969 51 N HN 0.372 nan 8.380 nan 0.000 0.454 52 D N -1.412 119.014 120.400 0.043 0.000 2.510 52 D HA -0.015 4.625 4.640 -0.000 0.000 0.234 52 D C 1.454 177.802 176.300 0.080 0.000 1.178 52 D CA -0.123 53.900 54.000 0.038 0.000 0.816 52 D CB 0.192 41.017 40.800 0.041 0.000 1.143 52 D HN 0.285 nan 8.370 nan 0.000 0.526 53 Y N 1.581 121.897 120.300 0.027 0.000 2.165 53 Y HA -0.115 4.435 4.550 -0.000 0.000 0.286 53 Y C 2.020 178.005 175.900 0.141 0.000 1.155 53 Y CA 1.039 59.197 58.100 0.097 0.000 1.164 53 Y CB -0.897 37.555 38.460 -0.014 0.000 0.978 53 Y HN -0.150 nan 8.280 nan 0.000 0.513 54 L N -1.149 119.644 121.223 -0.717 0.000 2.012 54 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 54 L C 2.518 179.317 176.870 -0.118 0.000 1.073 54 L CA 2.146 56.697 54.840 -0.481 0.000 0.748 54 L CB -0.774 40.985 42.059 -0.501 0.000 0.891 54 L HN 0.506 nan 8.230 nan 0.000 0.431 55 W N 0.645 121.823 121.300 -0.204 0.000 2.409 55 W HA -0.128 4.532 4.660 -0.000 0.000 0.299 55 W C 2.324 178.752 176.519 -0.152 0.000 1.203 55 W CA 1.251 58.517 57.345 -0.132 0.000 1.298 55 W CB -0.009 29.401 29.460 -0.083 0.000 1.127 55 W HN -0.034 nan 8.180 nan 0.000 0.528 56 I N 0.429 121.042 120.570 0.071 0.000 2.226 56 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 56 I C 2.441 178.222 176.117 -0.560 0.000 1.100 56 I CA 1.943 63.104 61.300 -0.231 0.000 1.374 56 I CB -0.772 37.014 38.000 -0.357 0.000 1.057 56 I HN 0.109 nan 8.210 nan 0.000 0.413 57 E N 1.645 121.582 120.200 -0.439 0.000 2.058 57 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 57 E C 2.269 178.665 176.600 -0.340 0.000 0.997 57 E CA 1.539 57.695 56.400 -0.407 0.000 0.801 57 E CB -0.055 29.645 29.700 0.000 0.000 0.746 57 E HN 0.474 nan 8.360 nan 0.000 0.450 58 A N 1.198 123.825 122.820 -0.323 0.000 1.933 58 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 58 A C 2.091 179.442 177.584 -0.388 0.000 1.175 58 A CA 1.400 53.241 52.037 -0.326 0.000 0.628 58 A CB -0.332 18.464 19.000 -0.340 0.000 0.814 58 A HN 0.079 nan 8.150 nan 0.000 0.444 59 K N -0.769 119.316 120.400 -0.525 0.000 2.148 59 K HA -0.037 4.283 4.320 -0.000 0.000 0.204 59 K C 1.802 178.222 176.600 -0.300 0.000 1.050 59 K CA 0.716 56.722 56.287 -0.468 0.000 0.942 59 K CB -0.586 31.558 32.500 -0.592 0.000 0.724 59 K HN 0.414 nan 8.250 nan 0.000 0.446 60 L N 2.085 123.118 121.223 -0.317 0.000 2.056 60 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 60 L C 1.856 178.608 176.870 -0.197 0.000 1.078 60 L CA 1.705 56.402 54.840 -0.239 0.000 0.749 60 L CB -0.630 41.228 42.059 -0.336 0.000 0.901 60 L HN 0.184 nan 8.230 nan 0.000 0.433 61 E N -0.623 119.447 120.200 -0.217 0.000 2.085 61 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 61 E C 1.940 178.443 176.600 -0.162 0.000 0.994 61 E CA 1.433 57.724 56.400 -0.183 0.000 0.801 61 E CB -0.132 29.459 29.700 -0.182 0.000 0.743 61 E HN 0.588 nan 8.360 nan 0.000 0.453 62 E N 0.784 120.881 120.200 -0.171 0.000 2.085 62 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 62 E C 2.029 178.559 176.600 -0.117 0.000 0.994 62 E CA 1.133 57.448 56.400 -0.141 0.000 0.801 62 E CB -0.009 29.596 29.700 -0.159 0.000 0.743 62 E HN -0.058 nan 8.360 nan 0.000 0.453 63 K N 0.744 121.073 120.400 -0.119 0.000 2.057 63 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 63 K C 1.915 178.456 176.600 -0.099 0.000 1.050 63 K CA 0.843 57.074 56.287 -0.094 0.000 0.935 63 K CB -0.395 32.058 32.500 -0.079 0.000 0.715 63 K HN -0.039 nan 8.250 nan 0.000 0.439 64 V N 0.887 120.728 119.914 -0.121 0.000 2.407 64 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 64 V C 2.297 178.300 176.094 -0.152 0.000 1.055 64 V CA 1.882 64.093 62.300 -0.148 0.000 1.049 64 V CB -0.832 30.884 31.823 -0.178 0.000 0.662 64 V HN 0.445 nan 8.190 nan 0.000 0.455 65 A N 0.739 123.487 122.820 -0.121 0.000 1.858 65 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 65 A C 2.432 179.992 177.584 -0.040 0.000 1.190 65 A CA 2.368 54.364 52.037 -0.068 0.000 0.617 65 A CB -0.913 18.058 19.000 -0.048 0.000 0.827 65 A HN 0.631 nan 8.150 nan 0.000 0.443 66 V N -1.558 118.319 119.914 -0.061 0.000 2.392 66 V HA -0.223 3.897 4.120 -0.000 0.000 0.249 66 V C 2.282 178.335 176.094 -0.068 0.000 1.059 66 V CA 2.126 64.390 62.300 -0.061 0.000 1.051 66 V CB -1.011 30.775 31.823 -0.061 0.000 0.658 66 V HN 0.447 nan 8.190 nan 0.000 0.455 67 L N -0.097 121.076 121.223 -0.083 0.000 2.093 67 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 67 L C 2.856 179.648 176.870 -0.130 0.000 1.085 67 L CA 2.244 57.031 54.840 -0.089 0.000 0.755 67 L CB -0.618 41.386 42.059 -0.091 0.000 0.904 67 L HN 0.354 nan 8.230 nan 0.000 0.435 68 K N 0.458 120.741 120.400 -0.194 0.000 2.057 68 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 68 K C 2.122 178.634 176.600 -0.147 0.000 1.050 68 K CA 1.250 57.313 56.287 -0.375 0.000 0.935 68 K CB -0.059 32.171 32.500 -0.449 0.000 0.715 68 K HN 0.254 nan 8.250 nan 0.000 0.439 69 A N 1.156 123.974 122.820 -0.003 0.000 1.972 69 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 69 A C 1.994 179.538 177.584 -0.067 0.000 1.169 69 A CA 1.205 53.186 52.037 -0.093 0.000 0.635 69 A CB -0.311 18.551 19.000 -0.230 0.000 0.810 69 A HN 0.297 nan 8.150 nan 0.000 0.446 70 R N -1.024 119.452 120.500 -0.041 0.000 2.100 70 R HA 0.111 4.451 4.340 -0.000 0.000 0.220 70 R C 2.302 178.630 176.300 0.047 0.000 1.091 70 R CA 0.962 57.055 56.100 -0.012 0.000 0.986 70 R CB -0.221 30.067 30.300 -0.020 0.000 0.888 70 R HN 0.474 nan 8.270 nan 0.000 0.444 71 A N 0.466 123.330 122.820 0.073 0.000 2.072 71 A HA 0.085 4.405 4.320 -0.000 0.000 0.216 71 A C 0.220 178.056 177.584 0.419 0.000 1.156 71 A CA 0.476 52.625 52.037 0.188 0.000 0.701 71 A CB 0.138 19.239 19.000 0.168 0.000 0.816 71 A HN 0.017 nan 8.150 nan 0.000 0.458 72 F N 1.056 121.047 119.950 0.069 0.000 2.397 72 F HA 0.370 4.897 4.527 -0.000 0.000 0.331 72 F C 0.643 176.489 175.800 0.076 0.000 1.090 72 F CA -2.274 55.782 58.000 0.093 0.000 1.065 72 F CB 0.721 39.823 39.000 0.169 0.000 1.184 72 F HN 0.320 nan 8.300 nan 0.000 0.499 73 N N 0.704 119.520 118.700 0.194 0.000 2.327 73 N HA 0.060 4.800 4.740 -0.000 0.000 0.257 73 N C 0.524 176.134 175.510 0.166 0.000 1.281 73 N CA -0.292 52.830 53.050 0.119 0.000 0.942 73 N CB 0.245 38.766 38.487 0.055 0.000 1.199 73 N HN 0.602 nan 8.380 nan 0.000 0.532 74 E N -0.942 119.327 120.200 0.114 0.000 2.110 74 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 74 E C 1.547 178.250 176.600 0.172 0.000 0.988 74 E CA 1.013 57.492 56.400 0.132 0.000 0.804 74 E CB -0.118 29.627 29.700 0.075 0.000 0.745 74 E HN 0.379 nan 8.360 nan 0.000 0.458 75 V N 1.901 121.904 119.914 0.148 0.000 2.307 75 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 75 V C 1.685 177.891 176.094 0.186 0.000 1.045 75 V CA 1.967 64.384 62.300 0.195 0.000 1.024 75 V CB -0.384 31.537 31.823 0.164 0.000 0.651 75 V HN 0.179 nan 8.190 nan 0.000 0.449 76 D N -0.565 119.903 120.400 0.114 0.000 2.144 76 D HA -0.175 4.465 4.640 -0.000 0.000 0.199 76 D C 1.856 178.308 176.300 0.254 0.000 0.984 76 D CA 1.175 55.194 54.000 0.032 0.000 0.834 76 D CB -0.336 40.255 40.800 -0.348 0.000 0.955 76 D HN 0.460 nan 8.370 nan 0.000 0.465 77 F N 1.516 121.616 119.950 0.249 0.000 2.216 77 F HA -0.126 4.401 4.527 -0.000 0.000 0.300 77 F C 2.195 178.038 175.800 0.071 0.000 1.085 77 F CA 1.312 59.455 58.000 0.238 0.000 1.326 77 F CB 0.216 39.294 39.000 0.130 0.000 1.027 77 F HN -0.175 nan 8.300 nan 0.000 0.497 78 R N -1.480 119.034 120.500 0.024 0.000 2.127 78 R HA -0.011 4.329 4.340 -0.000 0.000 0.217 78 R C 1.285 177.334 176.300 -0.419 0.000 1.074 78 R CA 1.169 57.107 56.100 -0.270 0.000 0.991 78 R CB -0.252 29.768 30.300 -0.467 0.000 0.895 78 R HN 0.413 nan 8.270 nan 0.000 0.450 79 H N -0.678 118.457 119.070 0.109 0.000 2.986 79 H HA 0.314 4.870 4.556 -0.000 0.000 0.267 79 H C -0.017 175.233 175.328 -0.131 0.000 1.072 79 H CA 0.001 56.050 56.048 0.002 0.000 1.202 79 H CB 0.997 30.781 29.762 0.037 0.000 1.535 79 H HN -0.035 nan 8.280 nan 0.000 0.522 80 K N 1.518 121.936 120.400 0.031 0.000 2.221 80 K HA 0.309 4.629 4.320 -0.000 0.000 0.243 80 K C 0.297 176.961 176.600 0.107 0.000 0.968 80 K CA -0.541 55.765 56.287 0.032 0.000 0.846 80 K CB 2.067 34.554 32.500 -0.020 0.000 1.141 80 K HN 0.022 nan 8.250 nan 0.000 0.434 81 T N -1.987 112.637 114.554 0.117 0.000 2.849 81 T HA 0.239 4.589 4.350 -0.000 0.000 0.284 81 T C 1.277 176.072 174.700 0.159 0.000 1.004 81 T CA -0.401 61.770 62.100 0.117 0.000 1.021 81 T CB 1.353 70.352 68.868 0.219 0.000 1.013 81 T HN 0.577 nan 8.240 nan 0.000 0.527 82 A N 0.182 122.933 122.820 -0.115 0.000 2.131 82 A HA 0.082 4.402 4.320 -0.000 0.000 0.220 82 A C 1.531 179.014 177.584 -0.168 0.000 1.158 82 A CA 0.929 52.787 52.037 -0.299 0.000 0.665 82 A CB -1.119 17.523 19.000 -0.597 0.000 0.795 82 A HN 0.833 nan 8.150 nan 0.000 0.460 83 F N -1.187 118.855 119.950 0.152 0.000 2.693 83 F HA 0.350 4.877 4.527 -0.000 0.000 0.303 83 F C 1.811 177.696 175.800 0.142 0.000 1.097 83 F CA 0.501 58.580 58.000 0.131 0.000 1.330 83 F CB 0.334 39.389 39.000 0.090 0.000 1.067 83 F HN 0.358 nan 8.300 nan 0.000 0.565 84 G N 0.494 109.478 108.800 0.307 0.000 2.176 84 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.253 84 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.253 84 G C 0.071 175.036 174.900 0.108 0.000 0.979 84 G CA -0.193 45.000 45.100 0.155 0.000 0.641 84 G HN 0.407 nan 8.290 nan 0.000 0.530 85 E N 0.415 120.713 120.200 0.163 0.000 2.374 85 E HA 0.434 4.784 4.350 -0.000 0.000 0.260 85 E C -0.249 176.372 176.600 0.035 0.000 1.101 85 E CA -0.363 56.101 56.400 0.107 0.000 0.907 85 E CB 0.748 30.546 29.700 0.164 0.000 1.014 85 E HN 0.257 nan 8.360 nan 0.000 0.427 86 D N 0.646 121.040 120.400 -0.009 0.000 2.339 86 D HA 0.147 4.787 4.640 -0.000 0.000 0.256 86 D C 0.583 176.800 176.300 -0.139 0.000 1.214 86 D CA 0.083 54.044 54.000 -0.066 0.000 0.877 86 D CB 0.982 41.749 40.800 -0.055 0.000 1.111 86 D HN 0.477 nan 8.370 nan 0.000 0.478 87 A N 5.006 127.669 122.820 -0.261 0.000 1.917 87 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 87 A C 2.025 179.347 177.584 -0.437 0.000 1.182 87 A CA 1.689 53.461 52.037 -0.442 0.000 0.633 87 A CB -0.509 17.990 19.000 -0.835 0.000 0.819 87 A HN 0.691 nan 8.150 nan 0.000 0.448 88 K N -0.262 119.876 120.400 -0.437 0.000 2.026 88 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 88 K C 2.275 178.850 176.600 -0.042 0.000 1.048 88 K CA 1.656 57.892 56.287 -0.084 0.000 0.929 88 K CB -0.209 32.325 32.500 0.056 0.000 0.713 88 K HN 0.471 nan 8.250 nan 0.000 0.439 89 S N 0.476 116.138 115.700 -0.064 0.000 2.370 89 S HA -0.143 4.327 4.470 -0.000 0.000 0.226 89 S C 1.980 176.552 174.600 -0.046 0.000 1.033 89 S CA 1.502 59.678 58.200 -0.039 0.000 1.011 89 S CB -0.301 62.880 63.200 -0.031 0.000 0.852 89 S HN 0.130 nan 8.310 nan 0.000 0.457 90 V N 1.858 121.722 119.914 -0.084 0.000 2.343 90 V HA -0.133 3.987 4.120 -0.000 0.000 0.247 90 V C 2.245 178.294 176.094 -0.076 0.000 1.051 90 V CA 1.575 63.801 62.300 -0.124 0.000 1.036 90 V CB -0.721 30.901 31.823 -0.336 0.000 0.654 90 V HN 0.364 nan 8.190 nan 0.000 0.451 91 L N 0.609 121.809 121.223 -0.038 0.000 1.994 91 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 91 L C 2.094 178.918 176.870 -0.077 0.000 1.071 91 L CA 2.172 56.998 54.840 -0.023 0.000 0.745 91 L CB -1.008 41.107 42.059 0.094 0.000 0.892 91 L HN 0.285 nan 8.230 nan 0.000 0.431 92 D N -0.248 120.131 120.400 -0.034 0.000 2.144 92 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 92 D C 2.124 178.394 176.300 -0.050 0.000 0.984 92 D CA 1.370 55.346 54.000 -0.039 0.000 0.834 92 D CB -0.592 40.200 40.800 -0.015 0.000 0.955 92 D HN 0.541 nan 8.370 nan 0.000 0.465 93 G N 0.076 108.852 108.800 -0.040 0.000 2.404 93 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.215 93 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.215 93 G C 1.712 176.590 174.900 -0.037 0.000 1.174 93 G CA 1.409 46.494 45.100 -0.026 0.000 0.780 93 G HN 0.230 nan 8.290 nan 0.000 0.537 94 T N 0.859 115.375 114.554 -0.065 0.000 2.746 94 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 94 T C 2.530 177.131 174.700 -0.164 0.000 1.039 94 T CA 1.164 63.203 62.100 -0.102 0.000 1.142 94 T CB -0.236 68.510 68.868 -0.204 0.000 0.866 94 T HN 0.049 nan 8.240 nan 0.000 0.444 95 V N 1.695 121.493 119.914 -0.193 0.000 2.407 95 V HA -0.153 3.967 4.120 -0.000 0.000 0.248 95 V C 2.880 178.912 176.094 -0.104 0.000 1.055 95 V CA 1.581 63.775 62.300 -0.176 0.000 1.049 95 V CB -1.188 30.537 31.823 -0.163 0.000 0.662 95 V HN 0.526 nan 8.190 nan 0.000 0.455 96 A N -0.304 122.472 122.820 -0.073 0.000 1.908 96 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 96 A C 2.300 179.863 177.584 -0.034 0.000 1.181 96 A CA 2.170 54.180 52.037 -0.044 0.000 0.627 96 A CB -0.462 18.520 19.000 -0.029 0.000 0.818 96 A HN 0.522 nan 8.150 nan 0.000 0.445 97 K N -1.644 118.737 120.400 -0.031 0.000 2.097 97 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 97 K C 2.041 178.631 176.600 -0.017 0.000 1.049 97 K CA 1.665 57.945 56.287 -0.011 0.000 0.933 97 K CB -0.212 32.292 32.500 0.007 0.000 0.717 97 K HN 0.485 nan 8.250 nan 0.000 0.442 98 M N 1.355 120.927 119.600 -0.046 0.000 2.175 98 M HA -0.098 4.382 4.480 -0.000 0.000 0.264 98 M C 1.133 177.410 176.300 -0.037 0.000 1.063 98 M CA 1.661 56.932 55.300 -0.049 0.000 1.119 98 M CB -0.155 32.381 32.600 -0.106 0.000 1.377 98 M HN 0.008 nan 8.290 nan 0.000 0.415 99 N N 0.302 118.976 118.700 -0.043 0.000 2.396 99 N HA 0.039 4.779 4.740 -0.000 0.000 0.180 99 N C 1.331 176.831 175.510 -0.016 0.000 1.028 99 N CA 1.348 54.379 53.050 -0.032 0.000 0.893 99 N CB -0.320 38.146 38.487 -0.036 0.000 0.967 99 N HN 0.531 nan 8.380 nan 0.000 0.440 100 A N 0.153 122.967 122.820 -0.010 0.000 2.238 100 A HA 0.429 4.749 4.320 -0.000 0.000 0.210 100 A C 0.944 178.534 177.584 0.010 0.000 1.179 100 A CA -0.040 51.998 52.037 0.000 0.000 0.827 100 A CB -0.192 18.809 19.000 0.002 0.000 0.856 100 A HN 0.189 nan 8.150 nan 0.000 0.488 101 A N 0.114 122.940 122.820 0.010 0.000 2.573 101 A HA 0.395 4.715 4.320 -0.000 0.000 0.250 101 A C 1.575 179.176 177.584 0.028 0.000 1.049 101 A CA 0.851 52.902 52.037 0.025 0.000 0.767 101 A CB -0.223 18.791 19.000 0.023 0.000 0.965 101 A HN 0.771 nan 8.150 nan 0.000 0.514 102 K N 2.209 122.634 120.400 0.041 0.000 2.057 102 K HA 0.033 4.353 4.320 -0.000 0.000 0.206 102 K C 0.431 177.062 176.600 0.053 0.000 1.050 102 K CA 2.182 58.496 56.287 0.045 0.000 0.935 102 K CB -0.675 31.858 32.500 0.054 0.000 0.715 102 K HN 1.087 nan 8.250 nan 0.000 0.439 103 D N -3.367 117.076 120.400 0.071 0.000 2.664 103 D HA 0.170 4.810 4.640 -0.000 0.000 0.292 103 D C 0.591 176.897 176.300 0.010 0.000 1.214 103 D CA -0.240 53.798 54.000 0.063 0.000 0.932 103 D CB 0.811 41.705 40.800 0.158 0.000 1.420 103 D HN 0.136 nan 8.370 nan 0.000 0.471 104 K N -0.479 119.848 120.400 -0.122 0.000 2.280 104 K HA -0.094 4.226 4.320 -0.000 0.000 0.202 104 K C 0.800 177.246 176.600 -0.256 0.000 1.047 104 K CA 0.786 56.923 56.287 -0.250 0.000 0.942 104 K CB -0.299 31.942 32.500 -0.432 0.000 0.739 104 K HN 0.550 nan 8.250 nan 0.000 0.457 105 W N 2.035 123.361 121.300 0.043 0.000 2.453 105 W HA 0.046 4.706 4.660 0.000 0.000 0.289 105 W C 2.294 178.850 176.519 0.062 0.000 1.215 105 W CA 0.647 58.023 57.345 0.053 0.000 1.297 105 W CB 0.002 29.480 29.460 0.031 0.000 1.113 105 W HN 0.224 nan 8.180 nan 0.000 0.551 106 E N 0.609 120.954 120.200 0.242 0.000 2.107 106 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 106 E C 2.300 178.978 176.600 0.130 0.000 0.982 106 E CA 1.150 57.647 56.400 0.162 0.000 0.809 106 E CB -0.160 29.611 29.700 0.119 0.000 0.756 106 E HN 0.155 nan 8.360 nan 0.000 0.459 107 A N 1.884 124.761 122.820 0.095 0.000 1.877 107 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 107 A C 2.013 179.673 177.584 0.125 0.000 1.186 107 A CA 1.882 53.966 52.037 0.078 0.000 0.620 107 A CB -0.736 18.282 19.000 0.030 0.000 0.822 107 A HN 0.534 nan 8.150 nan 0.000 0.443 108 E N 0.142 120.418 120.200 0.126 0.000 2.110 108 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 108 E C 1.816 178.573 176.600 0.261 0.000 0.988 108 E CA 1.420 57.917 56.400 0.163 0.000 0.804 108 E CB -0.312 29.471 29.700 0.138 0.000 0.745 108 E HN 0.593 nan 8.360 nan 0.000 0.458 109 K N 0.566 121.135 120.400 0.281 0.000 2.097 109 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 109 K C 2.175 178.930 176.600 0.258 0.000 1.049 109 K CA 1.532 58.001 56.287 0.302 0.000 0.933 109 K CB -0.110 32.505 32.500 0.192 0.000 0.717 109 K HN 0.214 nan 8.250 nan 0.000 0.442 110 I N 0.152 120.847 120.570 0.208 0.000 2.202 110 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 110 I C 2.607 178.878 176.117 0.256 0.000 1.091 110 I CA 1.076 62.490 61.300 0.189 0.000 1.368 110 I CB -0.381 37.683 38.000 0.107 0.000 1.058 110 I HN 0.281 nan 8.210 nan 0.000 0.410 111 H N 1.692 120.839 119.070 0.129 0.000 2.270 111 H HA -0.132 4.424 4.556 -0.000 0.000 0.299 111 H C 2.294 177.757 175.328 0.224 0.000 1.077 111 H CA 1.961 58.090 56.048 0.135 0.000 1.294 111 H CB -0.336 29.465 29.762 0.065 0.000 1.371 111 H HN 0.214 nan 8.280 nan 0.000 0.491 112 I N -0.004 120.773 120.570 0.345 0.000 2.151 112 I HA -0.249 3.921 4.170 -0.000 0.000 0.243 112 I C 2.797 179.085 176.117 0.286 0.000 1.080 112 I CA 1.435 62.872 61.300 0.229 0.000 1.339 112 I CB -0.639 37.424 38.000 0.106 0.000 1.039 112 I HN 0.337 nan 8.210 nan 0.000 0.409 113 G N 0.204 109.194 108.800 0.315 0.000 2.432 113 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.219 113 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.219 113 G C 1.578 176.669 174.900 0.319 0.000 1.135 113 G CA 0.335 45.598 45.100 0.272 0.000 0.767 113 G HN 0.353 nan 8.290 nan 0.000 0.550 114 F N 1.629 121.738 119.950 0.265 0.000 2.171 114 F HA 0.029 4.556 4.527 -0.000 0.000 0.300 114 F C 2.785 178.849 175.800 0.439 0.000 1.090 114 F CA 1.337 59.550 58.000 0.354 0.000 1.293 114 F CB -0.056 39.081 39.000 0.228 0.000 1.013 114 F HN 0.002 nan 8.300 nan 0.000 0.486 115 R N -0.038 120.714 120.500 0.419 0.000 2.066 115 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 115 R C 2.249 178.644 176.300 0.159 0.000 1.131 115 R CA 1.795 58.124 56.100 0.381 0.000 0.955 115 R CB -0.649 29.892 30.300 0.402 0.000 0.851 115 R HN 0.429 nan 8.270 nan 0.000 0.432 116 Q N 0.008 119.882 119.800 0.123 0.000 2.135 116 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 116 Q C 2.085 178.063 176.000 -0.037 0.000 0.981 116 Q CA 1.691 57.520 55.803 0.043 0.000 0.856 116 Q CB -0.067 28.701 28.738 0.050 0.000 0.902 116 Q HN 0.367 nan 8.270 nan 0.000 0.425 117 A N -0.424 122.334 122.820 -0.102 0.000 1.903 117 A HA -0.054 4.266 4.320 -0.000 0.000 0.213 117 A C 1.091 178.359 177.584 -0.527 0.000 1.185 117 A CA 0.754 52.579 52.037 -0.354 0.000 0.628 117 A CB -0.176 18.493 19.000 -0.551 0.000 0.830 117 A HN 0.396 nan 8.150 nan 0.000 0.446 118 Y N -0.420 119.786 120.300 -0.157 0.000 2.481 118 Y HA 0.278 4.828 4.550 -0.000 0.000 0.247 118 Y C 0.756 176.413 175.900 -0.405 0.000 1.151 118 Y CA -0.512 57.451 58.100 -0.229 0.000 1.238 118 Y CB 0.231 38.486 38.460 -0.341 0.000 1.179 118 Y HN 0.071 nan 8.280 nan 0.000 0.524 119 K N 2.793 122.944 120.400 -0.414 0.000 2.524 119 K HA -0.006 4.314 4.320 -0.000 0.000 0.279 119 K C -2.577 173.632 176.600 -0.650 0.000 0.993 119 K CA -1.408 54.300 56.287 -0.965 0.000 1.030 119 K CB 0.334 32.542 32.500 -0.487 0.000 0.891 119 K HN -0.056 nan 8.250 nan 0.000 0.488 120 P HA -0.072 nan 4.420 nan 0.000 0.266 120 P C -2.249 174.876 177.300 -0.291 0.000 1.193 120 P CA -0.749 62.121 63.100 -0.384 0.000 0.770 120 P CB 0.225 31.743 31.700 -0.303 0.000 0.836 121 P HA 0.043 nan 4.420 nan 0.000 0.255 121 P C 0.670 177.804 177.300 -0.278 0.000 1.427 121 P CA 0.360 63.315 63.100 -0.241 0.000 0.863 121 P CB -0.061 31.518 31.700 -0.202 0.000 1.444 122 I N -0.427 119.982 120.570 -0.270 0.000 2.185 122 I HA 0.042 4.212 4.170 -0.000 0.000 0.235 122 I C 1.620 177.650 176.117 -0.145 0.000 1.069 122 I CA 0.877 62.019 61.300 -0.263 0.000 1.354 122 I CB -0.815 37.069 38.000 -0.194 0.000 1.093 122 I HN 0.131 nan 8.210 nan 0.000 0.411 123 M N 1.542 121.101 119.600 -0.068 0.000 2.314 123 M HA 0.335 4.815 4.480 -0.000 0.000 0.342 123 M C -2.400 173.881 176.300 -0.032 0.000 1.171 123 M CA -1.476 53.836 55.300 0.019 0.000 1.098 123 M CB 1.740 34.434 32.600 0.156 0.000 1.559 123 M HN -0.235 nan 8.290 nan 0.000 0.459 124 P HA -0.013 nan 4.420 nan 0.000 0.268 124 P C 0.547 177.926 177.300 0.131 0.000 1.205 124 P CA -0.309 62.786 63.100 -0.007 0.000 0.771 124 P CB 0.601 32.351 31.700 0.083 0.000 0.858 125 V N 2.534 122.486 119.914 0.062 0.000 2.282 125 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 125 V C 2.010 178.210 176.094 0.176 0.000 1.057 125 V CA 2.038 64.416 62.300 0.129 0.000 1.032 125 V CB -0.989 30.875 31.823 0.068 0.000 0.645 125 V HN 0.607 nan 8.190 nan 0.000 0.447 126 N N -0.576 118.182 118.700 0.097 0.000 2.069 126 N HA -0.200 4.540 4.740 -0.000 0.000 0.191 126 N C 1.776 177.274 175.510 -0.020 0.000 1.031 126 N CA 2.031 55.074 53.050 -0.010 0.000 0.852 126 N CB -0.523 37.879 38.487 -0.142 0.000 1.018 126 N HN 0.607 nan 8.380 nan 0.000 0.423 127 Y N -0.274 120.093 120.300 0.112 0.000 2.220 127 Y HA -0.065 4.485 4.550 -0.000 0.000 0.291 127 Y C 2.239 178.253 175.900 0.190 0.000 1.129 127 Y CA 0.579 58.753 58.100 0.124 0.000 1.161 127 Y CB -0.640 37.892 38.460 0.121 0.000 0.997 127 Y HN -0.023 nan 8.280 nan 0.000 0.522 128 F N 0.385 120.497 119.950 0.270 0.000 2.102 128 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 128 F C 1.898 177.839 175.800 0.236 0.000 1.105 128 F CA 1.562 59.727 58.000 0.277 0.000 1.239 128 F CB -0.511 38.582 39.000 0.155 0.000 0.991 128 F HN -0.076 nan 8.300 nan 0.000 0.474 129 L N -0.276 121.070 121.223 0.205 0.000 2.201 129 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 129 L C 2.072 178.929 176.870 -0.022 0.000 1.105 129 L CA 1.397 56.276 54.840 0.066 0.000 0.775 129 L CB -0.770 41.360 42.059 0.120 0.000 0.913 129 L HN 0.156 nan 8.230 nan 0.000 0.440 130 D N 0.309 120.704 120.400 -0.008 0.000 2.144 130 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 130 D C 2.098 178.337 176.300 -0.103 0.000 0.978 130 D CA 1.364 55.334 54.000 -0.049 0.000 0.833 130 D CB 0.052 40.823 40.800 -0.047 0.000 0.961 130 D HN 0.198 nan 8.370 nan 0.000 0.470 131 G N 0.335 109.062 108.800 -0.123 0.000 2.408 131 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 131 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 131 G C 1.603 176.269 174.900 -0.390 0.000 1.150 131 G CA 0.401 45.312 45.100 -0.315 0.000 0.776 131 G HN 0.198 nan 8.290 nan 0.000 0.542 132 E N 0.227 120.242 120.200 -0.309 0.000 2.153 132 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 132 E C 2.408 178.934 176.600 -0.124 0.000 0.988 132 E CA 0.620 56.893 56.400 -0.211 0.000 0.811 132 E CB -0.177 29.449 29.700 -0.122 0.000 0.746 132 E HN 0.523 nan 8.360 nan 0.000 0.466 133 R N 0.843 121.274 120.500 -0.114 0.000 2.070 133 R HA -0.153 4.187 4.340 -0.000 0.000 0.232 133 R C 2.296 178.535 176.300 -0.102 0.000 1.138 133 R CA 1.731 57.785 56.100 -0.078 0.000 0.936 133 R CB -0.069 30.191 30.300 -0.065 0.000 0.839 133 R HN 0.134 nan 8.270 nan 0.000 0.429 134 Q N 0.234 119.945 119.800 -0.148 0.000 2.046 134 Q HA -0.114 4.225 4.340 -0.000 0.000 0.200 134 Q C 2.315 178.199 176.000 -0.193 0.000 0.975 134 Q CA 1.644 57.353 55.803 -0.156 0.000 0.836 134 Q CB -0.051 28.586 28.738 -0.168 0.000 0.896 134 Q HN 0.393 nan 8.270 nan 0.000 0.428 135 L N -0.281 120.748 121.223 -0.324 0.000 2.056 135 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 135 L C 2.420 179.174 176.870 -0.192 0.000 1.078 135 L CA 1.073 55.665 54.840 -0.414 0.000 0.749 135 L CB -0.806 40.722 42.059 -0.884 0.000 0.901 135 L HN 0.339 nan 8.230 nan 0.000 0.433 136 G N -0.666 108.094 108.800 -0.067 0.000 2.422 136 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 136 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 136 G C 1.584 176.517 174.900 0.054 0.000 1.146 136 G CA 1.243 46.444 45.100 0.168 0.000 0.769 136 G HN 0.263 nan 8.290 nan 0.000 0.547 137 T N 0.444 114.994 114.554 -0.007 0.000 2.674 137 T HA -0.115 4.235 4.350 -0.000 0.000 0.265 137 T C 2.456 177.145 174.700 -0.018 0.000 1.039 137 T CA 1.520 63.609 62.100 -0.019 0.000 1.150 137 T CB -0.107 68.740 68.868 -0.036 0.000 0.864 137 T HN 0.243 nan 8.240 nan 0.000 0.427 138 R N 0.775 121.258 120.500 -0.028 0.000 2.092 138 R HA 0.053 4.393 4.340 -0.000 0.000 0.231 138 R C 2.177 178.472 176.300 -0.009 0.000 1.119 138 R CA 0.856 56.941 56.100 -0.025 0.000 0.970 138 R CB -0.953 29.323 30.300 -0.040 0.000 0.864 138 R HN 0.297 nan 8.270 nan 0.000 0.440 139 L N -0.000 121.234 121.223 0.020 0.000 2.046 139 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 139 L C 1.929 178.795 176.870 -0.006 0.000 1.077 139 L CA 1.900 56.758 54.840 0.029 0.000 0.747 139 L CB -0.425 41.700 42.059 0.111 0.000 0.896 139 L HN 0.292 nan 8.230 nan 0.000 0.432 140 M N -0.983 118.615 119.600 -0.003 0.000 2.099 140 M HA -0.206 4.274 4.480 -0.000 0.000 0.262 140 M C 2.126 178.409 176.300 -0.027 0.000 1.067 140 M CA 1.815 57.102 55.300 -0.022 0.000 1.124 140 M CB -0.430 32.157 32.600 -0.022 0.000 1.353 140 M HN 0.282 nan 8.290 nan 0.000 0.410 141 E N 0.595 120.781 120.200 -0.023 0.000 2.048 141 E HA -0.244 4.106 4.350 -0.000 0.000 0.202 141 E C 1.967 178.553 176.600 -0.023 0.000 1.021 141 E CA 1.559 57.947 56.400 -0.021 0.000 0.825 141 E CB -0.386 29.303 29.700 -0.019 0.000 0.756 141 E HN 0.459 nan 8.360 nan 0.000 0.454 142 L N 0.259 121.464 121.223 -0.031 0.000 2.042 142 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 142 L C 2.655 179.485 176.870 -0.068 0.000 1.076 142 L CA 1.285 56.097 54.840 -0.046 0.000 0.749 142 L CB -0.340 41.686 42.059 -0.055 0.000 0.893 142 L HN 0.070 nan 8.230 nan 0.000 0.432 143 R N -0.238 120.220 120.500 -0.069 0.000 2.090 143 R HA -0.041 4.299 4.340 -0.000 0.000 0.228 143 R C 1.406 177.736 176.300 0.049 0.000 1.110 143 R CA 0.897 56.959 56.100 -0.064 0.000 0.973 143 R CB -0.151 30.116 30.300 -0.054 0.000 0.869 143 R HN 0.375 nan 8.270 nan 0.000 0.440 144 N N 0.758 119.472 118.700 0.023 0.000 2.370 144 N HA -0.012 4.728 4.740 -0.000 0.000 0.198 144 N C -0.509 175.025 175.510 0.040 0.000 1.156 144 N CA 0.182 53.243 53.050 0.018 0.000 0.839 144 N CB 0.312 38.749 38.487 -0.083 0.000 0.989 144 N HN 0.041 nan 8.380 nan 0.000 0.468 145 L N 1.819 123.065 121.223 0.040 0.000 2.264 145 L HA 0.249 4.589 4.340 -0.000 0.000 0.289 145 L C -0.019 176.886 176.870 0.059 0.000 1.044 145 L CA -0.015 54.848 54.840 0.039 0.000 0.807 145 L CB 0.339 42.407 42.059 0.016 0.000 1.192 145 L HN 0.124 nan 8.230 nan 0.000 0.425 146 N N 3.551 122.304 118.700 0.088 0.000 2.725 146 N HA -0.344 4.396 4.740 -0.000 0.000 0.251 146 N C 0.701 176.267 175.510 0.093 0.000 1.031 146 N CA 1.171 54.283 53.050 0.103 0.000 0.720 146 N CB -1.537 36.989 38.487 0.065 0.000 0.930 146 N HN 0.769 nan 8.380 nan 0.000 0.543 147 Y N -0.102 120.154 120.300 -0.072 0.000 2.315 147 Y HA -0.230 4.320 4.550 -0.000 0.000 0.288 147 Y C 1.393 177.059 175.900 -0.390 0.000 1.154 147 Y CA 1.828 59.758 58.100 -0.283 0.000 1.229 147 Y CB -0.033 38.150 38.460 -0.461 0.000 0.980 147 Y HN 0.372 nan 8.280 nan 0.000 0.540 148 Y N -1.575 118.792 120.300 0.111 0.000 2.467 148 Y HA 0.104 4.654 4.550 -0.000 0.000 0.250 148 Y C 1.671 177.578 175.900 0.013 0.000 1.155 148 Y CA -0.225 57.900 58.100 0.040 0.000 1.249 148 Y CB -0.052 38.466 38.460 0.096 0.000 1.146 148 Y HN 0.015 nan 8.280 nan 0.000 0.524 149 D N 0.310 120.791 120.400 0.135 0.000 2.104 149 D HA -0.105 4.535 4.640 -0.000 0.000 0.194 149 D C 0.586 176.920 176.300 0.057 0.000 0.994 149 D CA 1.344 55.398 54.000 0.090 0.000 0.830 149 D CB -0.501 40.341 40.800 0.070 0.000 0.959 149 D HN 0.092 nan 8.370 nan 0.000 0.452 150 T N 3.141 117.711 114.554 0.027 0.000 2.799 150 T HA 0.252 4.602 4.350 -0.000 0.000 0.296 150 T C -2.252 172.459 174.700 0.020 0.000 0.947 150 T CA -1.111 61.003 62.100 0.024 0.000 1.141 150 T CB 1.270 70.153 68.868 0.025 0.000 0.891 150 T HN -0.065 nan 8.240 nan 0.000 0.533 151 P HA 0.203 nan 4.420 nan 0.000 0.272 151 P C 1.075 178.385 177.300 0.017 0.000 1.223 151 P CA -0.470 62.646 63.100 0.026 0.000 0.784 151 P CB 0.582 32.295 31.700 0.023 0.000 0.923 152 L N 0.934 122.168 121.223 0.017 0.000 2.043 152 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 152 L C 2.007 178.882 176.870 0.009 0.000 1.075 152 L CA 1.770 56.617 54.840 0.011 0.000 0.752 152 L CB -0.650 41.417 42.059 0.014 0.000 0.891 152 L HN 0.412 nan 8.230 nan 0.000 0.432 153 E N 0.070 120.274 120.200 0.007 0.000 2.086 153 E HA -0.301 4.049 4.350 -0.000 0.000 0.200 153 E C 2.011 178.612 176.600 0.001 0.000 1.012 153 E CA 1.809 58.210 56.400 0.002 0.000 0.812 153 E CB -0.168 29.532 29.700 0.001 0.000 0.743 153 E HN 0.502 nan 8.360 nan 0.000 0.453 154 E N -0.277 119.926 120.200 0.006 0.000 2.158 154 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 154 E C 1.911 178.520 176.600 0.014 0.000 0.982 154 E CA 0.330 56.733 56.400 0.005 0.000 0.823 154 E CB -0.035 29.671 29.700 0.011 0.000 0.766 154 E HN 0.173 nan 8.360 nan 0.000 0.468 155 L N 1.498 122.739 121.223 0.030 0.000 2.083 155 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 155 L C 2.126 179.029 176.870 0.055 0.000 1.083 155 L CA 1.654 56.532 54.840 0.063 0.000 0.752 155 L CB -0.343 41.737 42.059 0.036 0.000 0.899 155 L HN 0.024 nan 8.230 nan 0.000 0.433 156 R N -0.475 120.040 120.500 0.025 0.000 2.105 156 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 156 R C 2.210 178.508 176.300 -0.004 0.000 1.135 156 R CA 1.669 57.779 56.100 0.017 0.000 0.967 156 R CB -0.293 30.011 30.300 0.007 0.000 0.861 156 R HN 0.411 nan 8.270 nan 0.000 0.442 157 K N 0.475 120.862 120.400 -0.022 0.000 2.062 157 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 157 K C 2.192 178.722 176.600 -0.116 0.000 1.051 157 K CA 1.158 57.411 56.287 -0.056 0.000 0.941 157 K CB 0.020 32.488 32.500 -0.052 0.000 0.719 157 K HN 0.281 nan 8.250 nan 0.000 0.440 158 Q N 0.449 120.168 119.800 -0.135 0.000 2.084 158 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 158 Q C 2.175 177.906 176.000 -0.449 0.000 0.978 158 Q CA 1.223 56.809 55.803 -0.361 0.000 0.844 158 Q CB -0.164 28.411 28.738 -0.272 0.000 0.898 158 Q HN 0.075 nan 8.270 nan 0.000 0.426 159 R N 0.586 121.024 120.500 -0.104 0.000 2.115 159 R HA -0.064 4.276 4.340 -0.000 0.000 0.230 159 R C 0.859 177.148 176.300 -0.018 0.000 1.111 159 R CA 1.566 57.696 56.100 0.050 0.000 0.976 159 R CB -0.569 29.828 30.300 0.161 0.000 0.870 159 R HN 0.359 nan 8.270 nan 0.000 0.445 160 G N 0.045 108.814 108.800 -0.053 0.000 2.204 160 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 160 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 160 G C 0.058 174.952 174.900 -0.009 0.000 1.062 160 G CA 0.211 45.281 45.100 -0.049 0.000 0.798 160 G HN 0.622 nan 8.290 nan 0.000 0.496 161 V N -2.679 117.238 119.914 0.006 0.000 3.214 161 V HA 0.802 4.922 4.120 -0.000 0.000 0.306 161 V C 0.817 176.912 176.094 0.001 0.000 1.078 161 V CA -0.760 61.549 62.300 0.014 0.000 1.077 161 V CB 1.600 33.436 31.823 0.022 0.000 1.121 161 V HN 0.557 nan 8.190 nan 0.000 0.468 162 R N 1.801 122.302 120.500 0.002 0.000 2.246 162 R HA 0.537 4.877 4.340 -0.000 0.000 0.332 162 R C -1.260 175.042 176.300 0.004 0.000 0.974 162 R CA -0.586 55.514 56.100 -0.001 0.000 0.837 162 R CB 1.351 31.650 30.300 -0.002 0.000 1.145 162 R HN 0.763 nan 8.270 nan 0.000 0.467 163 V N 6.139 126.055 119.914 0.004 0.000 2.450 163 V HA -0.024 4.096 4.120 -0.000 0.000 0.281 163 V C 1.185 177.290 176.094 0.019 0.000 1.019 163 V CA 0.099 62.404 62.300 0.008 0.000 1.062 163 V CB 1.144 32.966 31.823 -0.001 0.000 0.979 163 V HN 0.688 nan 8.190 nan 0.000 0.477 164 V N 3.840 123.775 119.914 0.036 0.000 2.672 164 V HA 0.144 4.264 4.120 -0.000 0.000 0.242 164 V C 0.645 176.816 176.094 0.128 0.000 1.059 164 V CA 0.875 63.211 62.300 0.060 0.000 1.081 164 V CB -0.133 31.720 31.823 0.050 0.000 0.752 164 V HN 0.952 nan 8.190 nan 0.000 0.472 165 H N -0.513 118.555 119.070 -0.004 0.000 3.086 165 H HA 0.555 5.111 4.556 -0.000 0.000 0.353 165 H C -2.060 173.269 175.328 0.000 0.000 1.134 165 H CA -0.569 55.478 56.048 -0.002 0.000 1.248 165 H CB 1.888 31.649 29.762 -0.002 0.000 1.878 165 H HN 0.111 nan 8.280 nan 0.000 0.527 166 L N 3.956 124.803 121.223 -0.626 0.000 2.408 166 L HA 0.431 4.771 4.340 -0.000 0.000 0.268 166 L C -0.623 175.936 176.870 -0.518 0.000 0.986 166 L CA -0.603 53.977 54.840 -0.433 0.000 0.820 166 L CB 2.609 44.550 42.059 -0.196 0.000 1.303 166 L HN 0.544 nan 8.230 nan 0.000 0.411 167 Q N 1.105 120.733 119.800 -0.287 0.000 2.413 167 Q HA 0.767 5.107 4.340 -0.000 0.000 0.276 167 Q C -1.388 174.570 176.000 -0.070 0.000 1.099 167 Q CA -0.536 55.177 55.803 -0.150 0.000 0.814 167 Q CB 2.975 31.683 28.738 -0.050 0.000 1.379 167 Q HN 0.690 nan 8.270 nan 0.000 0.436 168 S N 0.000 115.676 115.700 -0.040 0.000 2.498 168 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 168 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 168 S CB 0.000 63.185 63.200 -0.024 0.000 0.593 168 S HN 0.000 nan 8.310 nan 0.000 0.517