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 3ksf_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTTINPTNYT LLKKQAASLI EDEHHMIAIL SNMSALLNDN LDQINWVGFY DATA SEQUENCE LLEQNELILG PFQGHPACVH IPIGKGVCGT AVSERRTQVV ADVHQFKGHI DATA SEQUENCE ACDANSKSEI VVPIFKDDKI IGVLDIDAPI TDRFDDNDKE HLEAIVKIIE DATA SEQUENCE KQLA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 T N 0.340 114.890 114.554 -0.008 0.000 2.612 2 T HA 0.954 5.304 4.350 -0.000 0.000 0.296 2 T C -1.279 173.413 174.700 -0.014 0.000 1.148 2 T CA 0.432 62.526 62.100 -0.010 0.000 1.077 2 T CB 1.795 70.657 68.868 -0.011 0.000 1.591 2 T HN 1.011 nan 8.240 nan 0.000 0.479 3 T N -0.489 114.055 114.554 -0.018 0.000 2.816 3 T HA 0.763 5.113 4.350 -0.000 0.000 0.299 3 T C -1.354 173.328 174.700 -0.030 0.000 1.230 3 T CA -0.755 61.333 62.100 -0.021 0.000 1.007 3 T CB 1.065 69.923 68.868 -0.017 0.000 1.289 3 T HN 0.565 nan 8.240 nan 0.000 0.508 4 I N 2.008 122.558 120.570 -0.033 0.000 2.418 4 I HA 0.370 4.540 4.170 -0.000 0.000 0.287 4 I C -0.250 175.845 176.117 -0.038 0.000 1.008 4 I CA -0.919 60.355 61.300 -0.044 0.000 1.104 4 I CB 1.800 39.766 38.000 -0.057 0.000 1.264 4 I HN 0.747 nan 8.210 nan 0.000 0.438 5 N N 7.779 126.454 118.700 -0.040 0.000 2.483 5 N HA 0.191 4.931 4.740 -0.000 0.000 0.264 5 N C -2.456 173.022 175.510 -0.053 0.000 1.197 5 N CA -0.739 52.286 53.050 -0.041 0.000 0.927 5 N CB 0.631 39.093 38.487 -0.043 0.000 1.065 5 N HN 0.221 nan 8.380 nan 0.000 0.461 6 P HA 0.013 nan 4.420 nan 0.000 0.264 6 P C -0.956 176.277 177.300 -0.111 0.000 1.183 6 P CA 0.261 63.327 63.100 -0.057 0.000 0.763 6 P CB 0.479 32.157 31.700 -0.038 0.000 0.807 7 T N 2.953 117.402 114.554 -0.176 0.000 2.743 7 T HA 0.148 4.498 4.350 -0.000 0.000 0.293 7 T C 0.400 174.872 174.700 -0.380 0.000 0.945 7 T CA -0.368 61.510 62.100 -0.369 0.000 1.030 7 T CB -0.271 68.161 68.868 -0.726 0.000 0.912 7 T HN 0.346 nan 8.240 nan 0.000 0.483 8 N N 3.094 121.624 118.700 -0.284 0.000 2.663 8 N HA 0.079 4.819 4.740 -0.000 0.000 0.250 8 N C 0.312 175.699 175.510 -0.204 0.000 1.129 8 N CA -0.306 52.634 53.050 -0.183 0.000 0.995 8 N CB 0.161 38.583 38.487 -0.108 0.000 1.324 8 N HN 0.545 nan 8.380 nan 0.000 0.512 9 Y N 1.359 121.558 120.300 -0.167 0.000 2.352 9 Y HA -0.132 4.418 4.550 -0.000 0.000 0.292 9 Y C 2.438 178.225 175.900 -0.188 0.000 1.136 9 Y CA 0.956 58.915 58.100 -0.235 0.000 1.227 9 Y CB -0.200 37.909 38.460 -0.586 0.000 0.991 9 Y HN 0.461 nan 8.280 nan 0.000 0.545 10 T N 0.417 114.957 114.554 -0.024 0.000 2.684 10 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 10 T C 1.966 176.674 174.700 0.013 0.000 1.036 10 T CA 1.585 63.685 62.100 -0.000 0.000 1.148 10 T CB -0.668 68.199 68.868 -0.002 0.000 0.863 10 T HN 0.203 nan 8.240 nan 0.000 0.436 11 L N 0.992 122.212 121.223 -0.005 0.000 2.027 11 L HA 0.107 4.447 4.340 -0.000 0.000 0.206 11 L C 2.173 179.047 176.870 0.006 0.000 1.074 11 L CA 1.416 56.253 54.840 -0.005 0.000 0.745 11 L CB -1.002 41.043 42.059 -0.023 0.000 0.898 11 L HN 0.146 nan 8.230 nan 0.000 0.433 12 L N -0.051 121.175 121.223 0.006 0.000 2.042 12 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 12 L C 2.478 179.389 176.870 0.068 0.000 1.076 12 L CA 1.919 56.778 54.840 0.031 0.000 0.749 12 L CB -0.807 41.274 42.059 0.037 0.000 0.893 12 L HN 0.298 nan 8.230 nan 0.000 0.432 13 K N -0.641 119.813 120.400 0.092 0.000 2.097 13 K HA -0.228 4.092 4.320 -0.000 0.000 0.206 13 K C 2.175 178.808 176.600 0.056 0.000 1.049 13 K CA 1.596 57.936 56.287 0.089 0.000 0.933 13 K CB -0.177 32.384 32.500 0.102 0.000 0.717 13 K HN 0.349 nan 8.250 nan 0.000 0.442 14 K N 0.890 121.315 120.400 0.041 0.000 2.057 14 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 14 K C 2.042 178.654 176.600 0.020 0.000 1.050 14 K CA 1.166 57.469 56.287 0.027 0.000 0.935 14 K CB 0.190 32.701 32.500 0.019 0.000 0.715 14 K HN 0.024 nan 8.250 nan 0.000 0.439 15 Q N 0.052 119.864 119.800 0.019 0.000 2.167 15 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 15 Q C 2.066 178.076 176.000 0.016 0.000 0.970 15 Q CA 1.318 57.128 55.803 0.012 0.000 0.855 15 Q CB -0.115 28.627 28.738 0.006 0.000 0.911 15 Q HN 0.431 nan 8.270 nan 0.000 0.438 16 A N 1.145 123.984 122.820 0.030 0.000 1.873 16 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 16 A C 2.349 179.946 177.584 0.020 0.000 1.186 16 A CA 1.740 53.798 52.037 0.035 0.000 0.616 16 A CB -0.638 18.397 19.000 0.059 0.000 0.823 16 A HN 0.349 nan 8.150 nan 0.000 0.442 17 A N 0.421 123.253 122.820 0.021 0.000 1.877 17 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 17 A C 2.529 180.111 177.584 -0.002 0.000 1.186 17 A CA 2.497 54.540 52.037 0.010 0.000 0.620 17 A CB -1.004 18.006 19.000 0.016 0.000 0.822 17 A HN 0.959 nan 8.150 nan 0.000 0.443 18 S N -0.251 115.449 115.700 -0.000 0.000 2.387 18 S HA -0.034 4.436 4.470 -0.000 0.000 0.226 18 S C 1.937 176.529 174.600 -0.014 0.000 1.026 18 S CA 1.105 59.301 58.200 -0.007 0.000 0.972 18 S CB -0.670 62.528 63.200 -0.004 0.000 0.814 18 S HN 0.435 nan 8.310 nan 0.000 0.477 19 L N 1.423 122.640 121.223 -0.010 0.000 2.042 19 L HA 0.028 4.368 4.340 -0.000 0.000 0.210 19 L C 2.157 179.011 176.870 -0.026 0.000 1.076 19 L CA 1.946 56.778 54.840 -0.014 0.000 0.749 19 L CB -0.264 41.792 42.059 -0.006 0.000 0.893 19 L HN 0.572 nan 8.230 nan 0.000 0.432 20 I N -3.782 116.768 120.570 -0.032 0.000 3.941 20 I HA 0.170 4.340 4.170 -0.000 0.000 0.335 20 I C 0.709 176.775 176.117 -0.085 0.000 1.402 20 I CA -0.477 60.789 61.300 -0.057 0.000 1.112 20 I CB -0.041 37.925 38.000 -0.058 0.000 1.043 20 I HN 0.084 nan 8.210 nan 0.000 0.395 21 E N 2.805 122.968 120.200 -0.062 0.000 2.465 21 E HA -0.142 4.208 4.350 -0.000 0.000 0.260 21 E C -0.129 176.414 176.600 -0.095 0.000 0.980 21 E CA 0.555 56.915 56.400 -0.066 0.000 0.927 21 E CB 0.233 29.912 29.700 -0.035 0.000 0.934 21 E HN 0.382 nan 8.360 nan 0.000 0.459 22 D N 2.204 122.525 120.400 -0.132 0.000 3.059 22 D HA -0.162 4.478 4.640 -0.000 0.000 0.220 22 D C -0.764 175.392 176.300 -0.240 0.000 1.169 22 D CA 1.062 54.977 54.000 -0.142 0.000 0.902 22 D CB -0.404 40.370 40.800 -0.043 0.000 1.116 22 D HN 0.492 nan 8.370 nan 0.000 0.417 23 E N -0.950 119.036 120.200 -0.356 0.000 2.207 23 E HA 0.466 4.816 4.350 -0.000 0.000 0.270 23 E C 0.526 176.811 176.600 -0.526 0.000 0.927 23 E CA -0.427 55.803 56.400 -0.284 0.000 0.799 23 E CB 1.372 30.993 29.700 -0.131 0.000 1.172 23 E HN 0.305 nan 8.360 nan 0.000 0.404 24 H N -1.112 117.977 119.070 0.031 0.000 3.771 24 H HA 0.071 4.627 4.556 -0.000 0.000 0.260 24 H C -0.248 175.092 175.328 0.020 0.000 1.158 24 H CA -0.224 55.834 56.048 0.016 0.000 1.170 24 H CB 0.429 30.199 29.762 0.013 0.000 1.539 24 H HN 0.426 nan 8.280 nan 0.000 0.634 25 H N 1.684 120.780 119.070 0.044 0.000 3.082 25 H HA -0.006 4.550 4.556 -0.000 0.000 0.275 25 H C 1.510 176.821 175.328 -0.029 0.000 1.032 25 H CA 0.036 56.089 56.048 0.009 0.000 1.477 25 H CB 0.484 30.243 29.762 -0.006 0.000 1.520 25 H HN 0.272 nan 8.280 nan 0.000 0.521 26 M N 4.556 123.956 119.600 -0.334 0.000 2.080 26 M HA -0.182 4.298 4.480 -0.000 0.000 0.260 26 M C 1.027 177.179 176.300 -0.246 0.000 1.068 26 M CA 1.663 56.807 55.300 -0.260 0.000 1.109 26 M CB 0.051 32.508 32.600 -0.237 0.000 1.342 26 M HN 0.668 nan 8.290 nan 0.000 0.405 27 I N 0.670 121.051 120.570 -0.315 0.000 2.286 27 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 27 I C 2.700 178.841 176.117 0.039 0.000 1.115 27 I CA 1.529 62.769 61.300 -0.101 0.000 1.392 27 I CB -1.962 36.026 38.000 -0.019 0.000 1.065 27 I HN 0.379 nan 8.210 nan 0.000 0.418 28 A N 1.028 124.007 122.820 0.265 0.000 1.902 28 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 28 A C 2.402 180.004 177.584 0.030 0.000 1.181 28 A CA 1.298 53.428 52.037 0.155 0.000 0.623 28 A CB -0.707 18.396 19.000 0.172 0.000 0.818 28 A HN 0.340 nan 8.150 nan 0.000 0.443 29 I N -0.255 120.312 120.570 -0.005 0.000 2.179 29 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 29 I C 2.392 178.434 176.117 -0.124 0.000 1.088 29 I CA 1.268 62.527 61.300 -0.069 0.000 1.357 29 I CB -0.324 37.615 38.000 -0.101 0.000 1.051 29 I HN 0.305 nan 8.210 nan 0.000 0.409 30 L N -0.215 120.874 121.223 -0.223 0.000 2.083 30 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 30 L C 2.670 179.519 176.870 -0.034 0.000 1.083 30 L CA 1.159 55.776 54.840 -0.372 0.000 0.752 30 L CB -0.589 41.157 42.059 -0.521 0.000 0.899 30 L HN 0.216 nan 8.230 nan 0.000 0.433 31 S N -0.032 115.652 115.700 -0.026 0.000 2.356 31 S HA -0.139 4.331 4.470 -0.000 0.000 0.223 31 S C 1.753 176.352 174.600 -0.001 0.000 1.032 31 S CA 1.265 59.461 58.200 -0.007 0.000 1.005 31 S CB -0.299 62.884 63.200 -0.027 0.000 0.867 31 S HN 0.425 nan 8.310 nan 0.000 0.449 32 N N 0.905 119.602 118.700 -0.005 0.000 2.244 32 N HA 0.085 4.825 4.740 -0.000 0.000 0.183 32 N C 1.521 177.046 175.510 0.026 0.000 1.016 32 N CA 0.809 53.856 53.050 -0.004 0.000 0.866 32 N CB -0.288 38.191 38.487 -0.013 0.000 0.980 32 N HN 0.254 nan 8.380 nan 0.000 0.430 33 M N 0.414 120.055 119.600 0.068 0.000 2.254 33 M HA -0.022 4.458 4.480 -0.000 0.000 0.265 33 M C 2.128 178.529 176.300 0.168 0.000 1.066 33 M CA 0.839 56.221 55.300 0.137 0.000 1.123 33 M CB -1.181 31.539 32.600 0.201 0.000 1.388 33 M HN 0.158 nan 8.290 nan 0.000 0.425 34 S N 0.558 116.378 115.700 0.200 0.000 2.382 34 S HA -0.052 4.418 4.470 -0.000 0.000 0.228 34 S C 2.107 176.678 174.600 -0.050 0.000 1.027 34 S CA 1.202 59.424 58.200 0.037 0.000 0.991 34 S CB -0.610 62.585 63.200 -0.008 0.000 0.823 34 S HN 0.411 nan 8.310 nan 0.000 0.469 35 A N 1.753 124.550 122.820 -0.038 0.000 1.897 35 A HA 0.171 4.491 4.320 -0.000 0.000 0.215 35 A C 2.228 179.791 177.584 -0.036 0.000 1.181 35 A CA 1.359 53.361 52.037 -0.058 0.000 0.620 35 A CB -0.902 18.064 19.000 -0.057 0.000 0.821 35 A HN 0.504 nan 8.150 nan 0.000 0.443 36 L N -0.101 121.116 121.223 -0.009 0.000 2.012 36 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 36 L C 2.319 179.188 176.870 -0.002 0.000 1.073 36 L CA 1.733 56.572 54.840 -0.002 0.000 0.748 36 L CB -0.431 41.639 42.059 0.018 0.000 0.891 36 L HN 0.410 nan 8.230 nan 0.000 0.431 37 L N -0.617 120.611 121.223 0.008 0.000 2.056 37 L HA -0.213 4.127 4.340 -0.000 0.000 0.207 37 L C 2.358 179.218 176.870 -0.016 0.000 1.078 37 L CA 1.535 56.379 54.840 0.007 0.000 0.749 37 L CB -0.762 41.298 42.059 0.002 0.000 0.901 37 L HN 0.407 nan 8.230 nan 0.000 0.433 38 N N 0.177 118.851 118.700 -0.044 0.000 2.166 38 N HA -0.205 4.535 4.740 -0.000 0.000 0.186 38 N C 1.352 176.837 175.510 -0.041 0.000 1.019 38 N CA 1.413 54.431 53.050 -0.054 0.000 0.856 38 N CB -0.036 38.397 38.487 -0.091 0.000 0.993 38 N HN 0.207 nan 8.380 nan 0.000 0.426 39 D N -0.819 119.557 120.400 -0.040 0.000 2.347 39 D HA 0.027 4.667 4.640 -0.000 0.000 0.215 39 D C 0.448 176.725 176.300 -0.039 0.000 0.976 39 D CA 0.589 54.566 54.000 -0.038 0.000 0.884 39 D CB -0.071 40.708 40.800 -0.036 0.000 0.915 39 D HN 0.372 nan 8.370 nan 0.000 0.526 40 N N -0.232 118.444 118.700 -0.039 0.000 2.170 40 N HA 0.128 4.868 4.740 -0.000 0.000 0.222 40 N C -0.303 175.159 175.510 -0.079 0.000 1.218 40 N CA -0.003 53.010 53.050 -0.060 0.000 0.889 40 N CB 1.840 40.289 38.487 -0.063 0.000 1.083 40 N HN 0.112 nan 8.380 nan 0.000 0.520 41 L N 1.132 122.330 121.223 -0.042 0.000 2.325 41 L HA 0.356 4.696 4.340 -0.000 0.000 0.281 41 L C -0.334 176.526 176.870 -0.016 0.000 1.004 41 L CA -0.778 54.047 54.840 -0.024 0.000 0.823 41 L CB 2.077 44.169 42.059 0.055 0.000 1.236 41 L HN -0.147 nan 8.230 nan 0.000 0.415 42 D N 2.309 122.688 120.400 -0.035 0.000 2.348 42 D HA 0.120 4.760 4.640 -0.000 0.000 0.249 42 D C 0.047 176.328 176.300 -0.031 0.000 1.110 42 D CA 0.299 54.279 54.000 -0.032 0.000 0.967 42 D CB 0.808 41.581 40.800 -0.044 0.000 1.139 42 D HN 0.368 nan 8.370 nan 0.000 0.466 43 Q N -0.292 119.491 119.800 -0.028 0.000 2.452 43 Q HA -0.185 4.155 4.340 -0.000 0.000 0.318 43 Q C -0.616 175.369 176.000 -0.025 0.000 1.386 43 Q CA 0.777 56.558 55.803 -0.037 0.000 0.872 43 Q CB -1.934 26.759 28.738 -0.075 0.000 1.151 43 Q HN 0.547 nan 8.270 nan 0.000 0.417 44 I N -3.818 116.770 120.570 0.029 0.000 2.785 44 I HA 0.503 4.672 4.170 -0.000 0.000 0.302 44 I C 0.994 177.171 176.117 0.101 0.000 1.069 44 I CA -0.931 60.426 61.300 0.096 0.000 1.045 44 I CB 1.908 39.994 38.000 0.144 0.000 1.236 44 I HN -0.026 nan 8.210 nan 0.000 0.429 45 N N 2.515 121.309 118.700 0.156 0.000 2.463 45 N HA 0.087 4.826 4.740 -0.000 0.000 0.183 45 N C -0.775 174.894 175.510 0.265 0.000 1.064 45 N CA 0.077 53.235 53.050 0.179 0.000 0.879 45 N CB 0.942 39.538 38.487 0.181 0.000 1.148 45 N HN 0.772 nan 8.380 nan 0.000 0.451 46 W N 0.716 122.043 121.300 0.045 0.000 3.479 46 W HA 0.488 5.148 4.660 -0.000 0.000 0.304 46 W C -1.955 174.574 176.519 0.016 0.000 1.243 46 W CA -0.612 56.750 57.345 0.029 0.000 1.202 46 W CB 1.050 30.513 29.460 0.005 0.000 1.346 46 W HN -0.231 nan 8.180 nan 0.000 0.539 47 V N 6.403 126.120 119.914 -0.328 0.000 2.777 47 V HA 0.977 5.097 4.120 -0.000 0.000 0.306 47 V C -0.465 175.186 176.094 -0.740 0.000 1.112 47 V CA 0.477 62.587 62.300 -0.317 0.000 0.917 47 V CB 1.191 32.899 31.823 -0.191 0.000 1.018 47 V HN 1.202 nan 8.190 nan 0.000 0.426 48 G N 4.802 113.211 108.800 -0.652 0.000 2.341 48 G HA2 0.562 4.522 3.960 -0.000 0.000 0.299 48 G HA3 0.562 4.522 3.960 -0.000 0.000 0.299 48 G C -1.978 172.583 174.900 -0.566 0.000 1.274 48 G CA -0.486 44.226 45.100 -0.646 0.000 0.853 48 G HN 0.707 nan 8.290 nan 0.000 0.493 49 F N -0.932 119.020 119.950 0.003 0.000 2.593 49 F HA 0.781 5.308 4.527 -0.000 0.000 0.320 49 F C -0.880 174.865 175.800 -0.091 0.000 1.060 49 F CA -0.774 57.251 58.000 0.041 0.000 0.940 49 F CB 2.363 41.368 39.000 0.009 0.000 1.268 49 F HN 0.384 nan 8.300 nan 0.000 0.475 50 Y N 1.536 122.003 120.300 0.278 0.000 2.462 50 Y HA 0.668 5.218 4.550 -0.000 0.000 0.346 50 Y C -0.727 175.234 175.900 0.102 0.000 0.976 50 Y CA -0.884 57.305 58.100 0.148 0.000 1.044 50 Y CB 1.874 40.375 38.460 0.069 0.000 1.230 50 Y HN 0.284 nan 8.280 nan 0.000 0.455 51 L N 3.965 125.298 121.223 0.182 0.000 2.325 51 L HA 0.473 4.813 4.340 -0.000 0.000 0.278 51 L C -0.657 176.264 176.870 0.083 0.000 1.023 51 L CA -0.887 54.010 54.840 0.094 0.000 0.811 51 L CB 1.838 43.921 42.059 0.039 0.000 1.249 51 L HN 0.489 nan 8.230 nan 0.000 0.431 52 L N 3.512 124.763 121.223 0.047 0.000 2.315 52 L HA 0.326 4.666 4.340 -0.000 0.000 0.283 52 L C -0.627 176.262 176.870 0.032 0.000 1.089 52 L CA 0.171 55.032 54.840 0.035 0.000 0.833 52 L CB 0.355 42.420 42.059 0.011 0.000 1.170 52 L HN 0.690 nan 8.230 nan 0.000 0.442 53 E N 3.746 123.971 120.200 0.042 0.000 2.304 53 E HA 0.228 4.578 4.350 -0.000 0.000 0.277 53 E C -1.013 175.616 176.600 0.049 0.000 0.898 53 E CA -0.741 55.683 56.400 0.040 0.000 0.764 53 E CB 1.750 31.475 29.700 0.041 0.000 1.216 53 E HN 0.450 nan 8.360 nan 0.000 0.419 54 Q N 2.095 121.919 119.800 0.040 0.000 2.468 54 Q HA -0.243 4.097 4.340 -0.000 0.000 0.289 54 Q C -0.613 175.411 176.000 0.039 0.000 1.299 54 Q CA 0.677 56.504 55.803 0.040 0.000 0.838 54 Q CB -1.805 26.963 28.738 0.050 0.000 1.195 54 Q HN 0.706 nan 8.270 nan 0.000 0.456 55 N N -0.925 117.795 118.700 0.033 0.000 2.725 55 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 55 N C -0.094 175.435 175.510 0.032 0.000 1.103 55 N CA 1.851 54.918 53.050 0.028 0.000 0.707 55 N CB -0.574 37.926 38.487 0.023 0.000 1.043 55 N HN 0.900 nan 8.380 nan 0.000 0.553 56 E N -1.245 118.981 120.200 0.043 0.000 2.447 56 E HA 0.530 4.880 4.350 -0.000 0.000 0.279 56 E C -1.168 175.464 176.600 0.053 0.000 1.053 56 E CA -0.936 55.493 56.400 0.049 0.000 0.840 56 E CB 0.856 30.606 29.700 0.083 0.000 1.409 56 E HN 0.051 nan 8.360 nan 0.000 0.461 57 L N 1.667 122.916 121.223 0.043 0.000 2.289 57 L HA 0.460 4.800 4.340 -0.000 0.000 0.285 57 L C -0.568 176.379 176.870 0.127 0.000 1.049 57 L CA -1.057 53.826 54.840 0.071 0.000 0.804 57 L CB 1.040 43.088 42.059 -0.018 0.000 1.195 57 L HN 0.468 nan 8.230 nan 0.000 0.428 58 I N 4.239 124.904 120.570 0.157 0.000 2.433 58 I HA 0.218 4.388 4.170 -0.000 0.000 0.292 58 I C 0.036 176.236 176.117 0.138 0.000 1.001 58 I CA -0.924 60.421 61.300 0.075 0.000 1.119 58 I CB 1.749 39.749 38.000 0.001 0.000 1.289 58 I HN 0.396 nan 8.210 nan 0.000 0.438 59 L N 5.875 127.136 121.223 0.062 0.000 2.559 59 L HA 0.385 4.725 4.340 -0.000 0.000 0.282 59 L C 0.490 177.310 176.870 -0.083 0.000 1.232 59 L CA 0.968 55.690 54.840 -0.197 0.000 0.885 59 L CB 0.217 42.201 42.059 -0.125 0.000 1.131 59 L HN 0.803 nan 8.230 nan 0.000 0.498 60 G N 3.800 112.545 108.800 -0.092 0.000 3.211 60 G HA2 0.610 4.570 3.960 -0.000 0.000 0.262 60 G HA3 0.610 4.570 3.960 -0.000 0.000 0.262 60 G C -2.943 172.050 174.900 0.155 0.000 1.352 60 G CA -1.255 43.874 45.100 0.049 0.000 1.004 60 G HN 0.526 nan 8.290 nan 0.000 0.559 61 P HA 0.333 nan 4.420 nan 0.000 0.265 61 P C -0.915 176.456 177.300 0.119 0.000 1.187 61 P CA 0.525 63.665 63.100 0.067 0.000 0.766 61 P CB 0.171 31.898 31.700 0.044 0.000 0.820 62 F N -0.769 119.058 119.950 -0.205 0.000 2.741 62 F HA 0.509 5.036 4.527 -0.000 0.000 0.311 62 F C -1.732 173.785 175.800 -0.471 0.000 1.149 62 F CA -1.143 56.550 58.000 -0.512 0.000 0.930 62 F CB 1.056 39.500 39.000 -0.928 0.000 1.312 62 F HN 0.009 nan 8.300 nan 0.000 0.450 63 Q N 1.822 121.360 119.800 -0.436 0.000 2.333 63 Q HA 0.726 5.066 4.340 -0.000 0.000 0.268 63 Q C 0.080 175.902 176.000 -0.297 0.000 1.007 63 Q CA -0.060 55.529 55.803 -0.358 0.000 0.810 63 Q CB 1.375 29.957 28.738 -0.260 0.000 1.264 63 Q HN 1.299 nan 8.270 nan 0.000 0.452 64 G N 1.605 110.325 108.800 -0.134 0.000 2.332 64 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.265 64 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.265 64 G C -1.386 173.636 174.900 0.204 0.000 1.329 64 G CA -0.962 44.106 45.100 -0.052 0.000 0.949 64 G HN 0.633 nan 8.290 nan 0.000 0.476 65 H N 1.032 120.394 119.070 0.486 0.000 2.505 65 H HA 0.502 5.058 4.556 -0.000 0.000 0.355 65 H C -1.988 173.629 175.328 0.480 0.000 1.179 65 H CA -1.087 55.201 56.048 0.400 0.000 1.343 65 H CB 0.871 30.781 29.762 0.246 0.000 1.501 65 H HN 0.300 nan 8.280 nan 0.000 0.569 66 P HA 0.032 nan 4.420 nan 0.000 0.264 66 P C -1.131 176.230 177.300 0.102 0.000 1.179 66 P CA 0.409 63.714 63.100 0.342 0.000 0.763 66 P CB 0.586 32.428 31.700 0.237 0.000 0.806 67 A N 2.306 125.084 122.820 -0.070 0.000 2.435 67 A HA 0.585 4.905 4.320 -0.000 0.000 0.296 67 A C -0.221 177.297 177.584 -0.110 0.000 1.147 67 A CA -0.634 51.266 52.037 -0.229 0.000 0.775 67 A CB 0.656 19.313 19.000 -0.572 0.000 1.340 67 A HN 0.746 nan 8.150 nan 0.000 0.427 68 C N 0.644 119.877 119.300 -0.113 0.000 2.642 68 C HA 0.412 4.872 4.460 -0.000 0.000 0.420 68 C C 1.564 176.579 174.990 0.040 0.000 1.349 68 C CA -0.257 58.743 59.018 -0.030 0.000 1.821 68 C CB -1.110 26.594 27.740 -0.061 0.000 2.637 68 C HN 0.573 nan 8.230 nan 0.000 0.605 69 V N 2.331 122.273 119.914 0.047 0.000 2.379 69 V HA -0.024 4.096 4.120 -0.000 0.000 0.243 69 V C 0.966 176.988 176.094 -0.122 0.000 1.035 69 V CA 1.527 63.805 62.300 -0.036 0.000 1.035 69 V CB -0.843 30.905 31.823 -0.126 0.000 0.673 69 V HN 0.915 nan 8.190 nan 0.000 0.457 70 H N -0.637 118.475 119.070 0.071 0.000 2.488 70 H HA 0.641 5.197 4.556 -0.000 0.000 0.322 70 H C -0.524 174.792 175.328 -0.020 0.000 1.078 70 H CA -0.323 55.750 56.048 0.043 0.000 1.260 70 H CB 0.945 30.722 29.762 0.024 0.000 1.425 70 H HN 0.161 nan 8.280 nan 0.000 0.471 71 I N 5.151 125.742 120.570 0.035 0.000 2.439 71 I HA 0.268 4.438 4.170 -0.000 0.000 0.285 71 I C -2.494 173.601 176.117 -0.036 0.000 1.021 71 I CA -2.272 58.981 61.300 -0.078 0.000 1.091 71 I CB 2.145 39.970 38.000 -0.291 0.000 1.242 71 I HN 0.368 nan 8.210 nan 0.000 0.439 72 P HA 0.140 nan 4.420 nan 0.000 0.271 72 P C -0.266 177.023 177.300 -0.019 0.000 1.216 72 P CA -0.329 62.766 63.100 -0.007 0.000 0.776 72 P CB 0.414 32.110 31.700 -0.005 0.000 0.881 73 I N 2.103 122.669 120.570 -0.007 0.000 2.815 73 I HA 0.032 4.202 4.170 -0.000 0.000 0.291 73 I C 1.841 177.958 176.117 0.001 0.000 1.209 73 I CA 1.186 62.482 61.300 -0.007 0.000 1.431 73 I CB -1.130 36.872 38.000 0.004 0.000 1.351 73 I HN 0.812 nan 8.210 nan 0.000 0.585 74 G N 5.248 114.053 108.800 0.007 0.000 2.184 74 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.264 74 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.264 74 G C 0.303 175.225 174.900 0.037 0.000 0.975 74 G CA -0.123 44.991 45.100 0.024 0.000 0.642 74 G HN 0.510 nan 8.290 nan 0.000 0.536 75 K N 0.754 121.167 120.400 0.022 0.000 2.274 75 K HA 0.632 4.952 4.320 -0.000 0.000 0.262 75 K C 0.753 177.372 176.600 0.032 0.000 0.961 75 K CA 0.277 56.583 56.287 0.032 0.000 0.833 75 K CB 1.306 33.805 32.500 -0.002 0.000 1.102 75 K HN 1.560 nan 8.250 nan 0.000 0.436 76 G N 0.653 109.532 108.800 0.132 0.000 2.855 76 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.352 76 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.352 76 G C 0.769 175.628 174.900 -0.069 0.000 1.415 76 G CA -0.423 44.724 45.100 0.079 0.000 0.871 76 G HN 0.199 nan 8.290 nan 0.000 0.543 77 V N -0.073 119.517 119.914 -0.539 0.000 2.287 77 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 77 V C 3.175 179.084 176.094 -0.308 0.000 1.053 77 V CA 2.959 64.816 62.300 -0.739 0.000 1.027 77 V CB -1.239 30.117 31.823 -0.779 0.000 0.646 77 V HN 0.938 nan 8.190 nan 0.000 0.447 78 C N 0.852 119.982 119.300 -0.283 0.000 2.436 78 C HA -0.039 4.421 4.460 -0.000 0.000 0.277 78 C C 3.012 177.904 174.990 -0.164 0.000 1.241 78 C CA 0.850 59.723 59.018 -0.242 0.000 1.721 78 C CB -1.735 25.759 27.740 -0.409 0.000 2.043 78 C HN 0.683 nan 8.230 nan 0.000 0.472 79 G N -0.106 108.606 108.800 -0.148 0.000 2.422 79 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.218 79 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.218 79 G C 1.651 176.543 174.900 -0.013 0.000 1.146 79 G CA 1.691 46.746 45.100 -0.075 0.000 0.769 79 G HN 0.529 nan 8.290 nan 0.000 0.547 80 T N 1.364 115.939 114.554 0.034 0.000 2.951 80 T HA 0.141 4.491 4.350 -0.000 0.000 0.268 80 T C 2.768 177.504 174.700 0.060 0.000 1.073 80 T CA 1.101 63.259 62.100 0.097 0.000 1.134 80 T CB -0.186 68.844 68.868 0.270 0.000 0.884 80 T HN 0.369 nan 8.240 nan 0.000 0.479 81 A N 1.048 123.875 122.820 0.012 0.000 1.933 81 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 81 A C 2.517 180.099 177.584 -0.003 0.000 1.175 81 A CA 1.277 53.314 52.037 -0.001 0.000 0.628 81 A CB -0.854 18.120 19.000 -0.045 0.000 0.814 81 A HN 0.372 nan 8.150 nan 0.000 0.444 82 V N 0.807 120.710 119.914 -0.019 0.000 2.283 82 V HA -0.220 3.900 4.120 -0.000 0.000 0.243 82 V C 3.008 179.112 176.094 0.017 0.000 1.039 82 V CA 2.291 64.580 62.300 -0.018 0.000 1.016 82 V CB -1.088 30.719 31.823 -0.027 0.000 0.650 82 V HN 0.791 nan 8.190 nan 0.000 0.449 83 S N 0.542 116.255 115.700 0.022 0.000 2.359 83 S HA -0.266 4.204 4.470 -0.000 0.000 0.224 83 S C 1.769 176.395 174.600 0.043 0.000 1.035 83 S CA 1.853 60.072 58.200 0.031 0.000 1.018 83 S CB -0.563 62.654 63.200 0.029 0.000 0.876 83 S HN 0.718 nan 8.310 nan 0.000 0.448 84 E N 0.762 120.993 120.200 0.051 0.000 2.435 84 E HA 0.105 4.454 4.350 -0.000 0.000 0.195 84 E C 0.579 177.225 176.600 0.077 0.000 1.029 84 E CA -0.067 56.367 56.400 0.057 0.000 0.865 84 E CB -0.098 29.639 29.700 0.060 0.000 0.833 84 E HN 0.502 nan 8.360 nan 0.000 0.510 85 R N 0.985 121.539 120.500 0.090 0.000 3.416 85 R HA -0.214 4.126 4.340 -0.000 0.000 0.263 85 R C -0.861 175.555 176.300 0.193 0.000 1.053 85 R CA 0.572 56.769 56.100 0.161 0.000 0.705 85 R CB -1.233 29.183 30.300 0.193 0.000 1.124 85 R HN 0.064 nan 8.270 nan 0.000 0.444 86 R N -0.282 120.295 120.500 0.128 0.000 2.643 86 R HA 0.222 4.562 4.340 -0.000 0.000 0.269 86 R C -0.904 175.442 176.300 0.076 0.000 1.037 86 R CA -0.383 55.787 56.100 0.116 0.000 0.894 86 R CB 1.592 31.942 30.300 0.083 0.000 1.238 86 R HN 0.134 nan 8.270 nan 0.000 0.459 87 T N 3.249 117.844 114.554 0.069 0.000 2.946 87 T HA 0.028 4.378 4.350 -0.000 0.000 0.311 87 T C -0.469 174.245 174.700 0.023 0.000 1.063 87 T CA 0.213 62.331 62.100 0.031 0.000 1.139 87 T CB 0.454 69.336 68.868 0.022 0.000 0.994 87 T HN 0.237 nan 8.240 nan 0.000 0.547 88 Q N 2.128 121.925 119.800 -0.004 0.000 2.331 88 Q HA 0.486 4.826 4.340 -0.000 0.000 0.267 88 Q C -1.081 174.906 176.000 -0.021 0.000 1.006 88 Q CA -0.573 55.235 55.803 0.008 0.000 0.818 88 Q CB 2.283 31.013 28.738 -0.013 0.000 1.276 88 Q HN 0.400 nan 8.270 nan 0.000 0.450 89 V N 2.885 122.813 119.914 0.024 0.000 2.376 89 V HA 0.362 4.482 4.120 -0.000 0.000 0.287 89 V C -0.312 175.826 176.094 0.073 0.000 1.015 89 V CA -0.708 61.615 62.300 0.038 0.000 0.834 89 V CB 1.839 33.700 31.823 0.063 0.000 1.001 89 V HN 0.481 nan 8.190 nan 0.000 0.428 90 V N 4.420 124.371 119.914 0.062 0.000 2.334 90 V HA 0.443 4.563 4.120 -0.000 0.000 0.281 90 V C 1.108 177.251 176.094 0.083 0.000 1.016 90 V CA 0.203 62.545 62.300 0.070 0.000 0.832 90 V CB 1.248 33.059 31.823 -0.020 0.000 0.999 90 V HN 0.923 nan 8.190 nan 0.000 0.439 91 A N 3.323 126.192 122.820 0.082 0.000 2.014 91 A HA 0.018 4.338 4.320 -0.000 0.000 0.218 91 A C 0.886 178.497 177.584 0.045 0.000 1.163 91 A CA 1.310 53.387 52.037 0.067 0.000 0.652 91 A CB -0.051 18.983 19.000 0.057 0.000 0.808 91 A HN 0.759 nan 8.150 nan 0.000 0.449 92 D N -1.148 119.275 120.400 0.038 0.000 2.375 92 D HA 0.280 4.920 4.640 -0.000 0.000 0.241 92 D C 0.910 177.185 176.300 -0.042 0.000 1.361 92 D CA 0.205 54.220 54.000 0.024 0.000 0.995 92 D CB 1.322 42.156 40.800 0.057 0.000 1.312 92 D HN 0.112 nan 8.370 nan 0.000 0.576 93 V N 2.317 122.111 119.914 -0.200 0.000 2.469 93 V HA -0.196 3.924 4.120 -0.000 0.000 0.251 93 V C 1.576 177.230 176.094 -0.734 0.000 1.064 93 V CA 1.561 63.554 62.300 -0.511 0.000 1.066 93 V CB -1.118 30.257 31.823 -0.747 0.000 0.667 93 V HN 0.519 nan 8.190 nan 0.000 0.461 94 H N -0.030 118.851 119.070 -0.316 0.000 2.545 94 H HA 0.046 4.602 4.556 -0.000 0.000 0.282 94 H C 2.113 177.440 175.328 -0.002 0.000 1.020 94 H CA 1.356 57.343 56.048 -0.101 0.000 1.243 94 H CB -0.012 29.762 29.762 0.021 0.000 1.377 94 H HN 0.410 nan 8.280 nan 0.000 0.581 95 Q N -0.404 119.442 119.800 0.076 0.000 2.360 95 Q HA 0.064 4.404 4.340 -0.000 0.000 0.202 95 Q C -0.218 175.828 176.000 0.076 0.000 0.915 95 Q CA -0.051 55.799 55.803 0.078 0.000 0.943 95 Q CB 0.171 28.946 28.738 0.061 0.000 1.064 95 Q HN 0.365 nan 8.270 nan 0.000 0.511 96 F N 1.920 121.829 119.950 -0.068 0.000 2.412 96 F HA 0.162 4.689 4.527 -0.000 0.000 0.348 96 F C 0.657 176.466 175.800 0.016 0.000 1.102 96 F CA -0.874 57.100 58.000 -0.043 0.000 1.196 96 F CB 0.700 39.645 39.000 -0.091 0.000 1.144 96 F HN -0.319 nan 8.300 nan 0.000 0.541 97 K N 3.878 124.054 120.400 -0.372 0.000 2.466 97 K HA 0.258 4.578 4.320 -0.000 0.000 0.278 97 K C 0.787 177.417 176.600 0.049 0.000 1.048 97 K CA 1.119 57.304 56.287 -0.169 0.000 1.088 97 K CB -0.223 32.101 32.500 -0.293 0.000 0.884 97 K HN 0.867 nan 8.250 nan 0.000 0.478 98 G N 2.783 111.628 108.800 0.075 0.000 2.162 98 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 98 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 98 G C -0.154 174.826 174.900 0.133 0.000 0.976 98 G CA 0.524 45.678 45.100 0.089 0.000 0.655 98 G HN 0.924 nan 8.290 nan 0.000 0.533 99 H N 0.531 119.661 119.070 0.099 0.000 3.125 99 H HA 0.316 4.872 4.556 -0.000 0.000 0.310 99 H C 1.783 177.128 175.328 0.028 0.000 0.980 99 H CA 0.967 57.054 56.048 0.065 0.000 1.422 99 H CB 0.142 29.942 29.762 0.064 0.000 1.432 99 H HN 0.221 nan 8.280 nan 0.000 0.577 100 I N 4.257 124.554 120.570 -0.455 0.000 2.235 100 I HA -0.010 4.160 4.170 -0.000 0.000 0.241 100 I C 1.135 177.022 176.117 -0.383 0.000 1.085 100 I CA 0.818 61.923 61.300 -0.325 0.000 1.378 100 I CB -0.387 37.464 38.000 -0.248 0.000 1.076 100 I HN 0.869 nan 8.210 nan 0.000 0.415 101 A N 0.584 122.971 122.820 -0.721 0.000 2.753 101 A HA -0.168 4.152 4.320 -0.000 0.000 0.285 101 A C 1.064 178.572 177.584 -0.126 0.000 1.405 101 A CA 0.443 52.286 52.037 -0.324 0.000 0.727 101 A CB -2.149 16.877 19.000 0.042 0.000 1.101 101 A HN 0.696 nan 8.150 nan 0.000 0.412 102 C N -1.060 118.149 119.300 -0.152 0.000 2.735 102 C HA 0.485 4.945 4.460 -0.000 0.000 0.271 102 C C 0.626 175.584 174.990 -0.053 0.000 1.281 102 C CA 0.459 59.422 59.018 -0.090 0.000 1.719 102 C CB -0.364 27.310 27.740 -0.111 0.000 2.024 102 C HN 0.803 nan 8.230 nan 0.000 0.566 103 D N 0.802 121.176 120.400 -0.042 0.000 2.414 103 D HA 0.537 5.177 4.640 -0.000 0.000 0.232 103 D C 1.025 177.353 176.300 0.047 0.000 1.070 103 D CA 0.229 54.225 54.000 -0.007 0.000 0.839 103 D CB 1.801 42.583 40.800 -0.029 0.000 1.079 103 D HN 0.262 nan 8.370 nan 0.000 0.521 104 A N 4.042 126.893 122.820 0.052 0.000 2.076 104 A HA -0.164 4.155 4.320 -0.000 0.000 0.220 104 A C 1.303 178.943 177.584 0.093 0.000 1.160 104 A CA 1.134 53.217 52.037 0.077 0.000 0.653 104 A CB -0.298 18.731 19.000 0.049 0.000 0.801 104 A HN 0.701 nan 8.150 nan 0.000 0.455 105 N N -0.923 117.830 118.700 0.089 0.000 2.275 105 N HA 0.139 4.879 4.740 -0.000 0.000 0.236 105 N C -0.269 175.299 175.510 0.096 0.000 1.154 105 N CA 0.020 53.128 53.050 0.097 0.000 0.866 105 N CB 0.623 39.175 38.487 0.108 0.000 1.093 105 N HN 0.172 nan 8.380 nan 0.000 0.515 106 S N 0.621 116.370 115.700 0.081 0.000 2.434 106 S HA 0.274 4.744 4.470 -0.000 0.000 0.318 106 S C 0.672 175.286 174.600 0.023 0.000 1.062 106 S CA -0.490 57.739 58.200 0.049 0.000 1.116 106 S CB 0.231 63.438 63.200 0.012 0.000 0.977 106 S HN 0.054 nan 8.310 nan 0.000 0.480 107 K N 2.072 122.493 120.400 0.035 0.000 2.367 107 K HA 0.226 4.546 4.320 -0.000 0.000 0.198 107 K C 0.553 177.148 176.600 -0.008 0.000 1.132 107 K CA 0.396 56.700 56.287 0.029 0.000 0.941 107 K CB 0.287 32.833 32.500 0.076 0.000 1.052 107 K HN 0.663 nan 8.250 nan 0.000 0.507 108 S N 0.030 115.748 115.700 0.030 0.000 2.599 108 S HA 0.659 5.129 4.470 -0.000 0.000 0.287 108 S C -0.921 173.783 174.600 0.173 0.000 1.105 108 S CA -0.743 57.498 58.200 0.068 0.000 0.899 108 S CB 3.094 66.330 63.200 0.061 0.000 1.100 108 S HN 0.106 nan 8.310 nan 0.000 0.482 109 E N 0.137 120.450 120.200 0.189 0.000 2.407 109 E HA 0.655 5.005 4.350 -0.000 0.000 0.279 109 E C -2.029 174.553 176.600 -0.029 0.000 1.012 109 E CA -0.832 55.642 56.400 0.123 0.000 0.800 109 E CB 2.201 31.866 29.700 -0.059 0.000 1.276 109 E HN 0.762 nan 8.360 nan 0.000 0.452 110 I N 2.780 123.169 120.570 -0.302 0.000 2.569 110 I HA 0.487 4.657 4.170 -0.000 0.000 0.290 110 I C -1.852 174.098 176.117 -0.279 0.000 1.088 110 I CA -0.793 60.284 61.300 -0.372 0.000 1.047 110 I CB 1.799 39.368 38.000 -0.717 0.000 1.237 110 I HN 0.328 nan 8.210 nan 0.000 0.421 111 V N 7.571 127.376 119.914 -0.181 0.000 2.525 111 V HA 0.432 4.552 4.120 -0.000 0.000 0.299 111 V C -0.543 175.501 176.094 -0.083 0.000 1.034 111 V CA -0.594 61.631 62.300 -0.126 0.000 0.863 111 V CB 1.853 33.603 31.823 -0.121 0.000 0.999 111 V HN 0.451 nan 8.190 nan 0.000 0.423 112 V N 7.259 127.136 119.914 -0.061 0.000 2.417 112 V HA 0.451 4.571 4.120 -0.000 0.000 0.291 112 V C -2.401 173.676 176.094 -0.027 0.000 1.024 112 V CA -2.174 60.112 62.300 -0.024 0.000 0.861 112 V CB 2.109 33.930 31.823 -0.004 0.000 0.985 112 V HN 0.692 nan 8.190 nan 0.000 0.436 113 P HA 0.366 nan 4.420 nan 0.000 0.275 113 P C -0.749 176.340 177.300 -0.353 0.000 1.227 113 P CA -0.051 62.884 63.100 -0.274 0.000 0.781 113 P CB 0.621 32.088 31.700 -0.389 0.000 0.906 114 I N 3.303 123.627 120.570 -0.409 0.000 2.362 114 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 114 I C -0.257 175.628 176.117 -0.386 0.000 0.994 114 I CA -0.538 60.621 61.300 -0.235 0.000 1.158 114 I CB 0.667 38.630 38.000 -0.061 0.000 1.315 114 I HN 0.182 nan 8.210 nan 0.000 0.451 115 F N 4.956 124.921 119.950 0.025 0.000 2.523 115 F HA 0.631 5.158 4.527 -0.000 0.000 0.329 115 F C 0.141 175.947 175.800 0.010 0.000 1.061 115 F CA -0.805 57.205 58.000 0.017 0.000 0.967 115 F CB 1.564 40.573 39.000 0.015 0.000 1.218 115 F HN 0.257 nan 8.300 nan 0.000 0.480 116 K N 1.379 121.905 120.400 0.211 0.000 2.588 116 K HA 0.193 4.513 4.320 -0.000 0.000 0.250 116 K C -1.487 175.174 176.600 0.102 0.000 0.972 116 K CA -0.480 55.876 56.287 0.114 0.000 0.821 116 K CB 1.108 33.643 32.500 0.059 0.000 1.249 116 K HN 0.719 nan 8.250 nan 0.000 0.442 117 D N 3.981 124.425 120.400 0.072 0.000 2.699 117 D HA -0.178 4.462 4.640 -0.000 0.000 0.239 117 D C -0.712 175.624 176.300 0.060 0.000 1.136 117 D CA 1.610 55.639 54.000 0.049 0.000 0.668 117 D CB -0.635 40.187 40.800 0.037 0.000 1.060 117 D HN 0.939 nan 8.370 nan 0.000 0.429 118 D N -1.371 119.069 120.400 0.066 0.000 2.983 118 D HA -0.224 4.416 4.640 -0.000 0.000 0.225 118 D C 0.192 176.584 176.300 0.154 0.000 1.174 118 D CA 1.294 55.318 54.000 0.041 0.000 0.831 118 D CB -0.543 40.246 40.800 -0.019 0.000 1.104 118 D HN 0.556 nan 8.370 nan 0.000 0.421 119 K N -0.113 120.425 120.400 0.229 0.000 2.375 119 K HA 0.566 4.886 4.320 -0.000 0.000 0.249 119 K C 0.319 177.057 176.600 0.230 0.000 0.942 119 K CA -0.863 55.555 56.287 0.218 0.000 0.806 119 K CB 2.118 34.683 32.500 0.108 0.000 1.227 119 K HN -0.068 nan 8.250 nan 0.000 0.430 120 I N 4.431 125.072 120.570 0.118 0.000 2.517 120 I HA 0.004 4.174 4.170 -0.000 0.000 0.285 120 I C 1.426 177.503 176.117 -0.068 0.000 1.106 120 I CA 0.246 61.469 61.300 -0.128 0.000 1.402 120 I CB 0.330 38.220 38.000 -0.184 0.000 1.399 120 I HN 0.659 nan 8.210 nan 0.000 0.535 121 I N 2.697 123.215 120.570 -0.087 0.000 4.070 121 I HA 0.535 4.705 4.170 -0.000 0.000 0.328 121 I C 0.769 176.863 176.117 -0.039 0.000 1.298 121 I CA -0.031 61.245 61.300 -0.041 0.000 1.173 121 I CB 0.386 38.369 38.000 -0.028 0.000 1.051 121 I HN 0.610 nan 8.210 nan 0.000 0.409 122 G N 1.120 109.880 108.800 -0.066 0.000 2.321 122 G HA2 0.474 4.433 3.960 -0.000 0.000 0.296 122 G HA3 0.474 4.433 3.960 -0.000 0.000 0.296 122 G C -1.517 173.384 174.900 0.002 0.000 1.287 122 G CA 0.049 45.153 45.100 0.006 0.000 0.846 122 G HN 0.425 nan 8.290 nan 0.000 0.508 123 V N -2.401 117.591 119.914 0.130 0.000 3.049 123 V HA 0.871 4.991 4.120 -0.000 0.000 0.309 123 V C -0.959 175.291 176.094 0.260 0.000 1.148 123 V CA -1.150 61.224 62.300 0.123 0.000 0.990 123 V CB 1.641 33.500 31.823 0.060 0.000 1.039 123 V HN 1.505 nan 8.190 nan 0.000 0.430 124 L N 2.627 123.942 121.223 0.153 0.000 2.275 124 L HA 0.883 5.223 4.340 -0.000 0.000 0.288 124 L C -0.779 176.049 176.870 -0.070 0.000 1.046 124 L CA 0.459 55.276 54.840 -0.039 0.000 0.805 124 L CB 1.011 43.059 42.059 -0.018 0.000 1.193 124 L HN 1.007 nan 8.230 nan 0.000 0.426 125 D N 5.111 125.470 120.400 -0.068 0.000 2.593 125 D HA 0.538 5.178 4.640 -0.000 0.000 0.251 125 D C -1.278 175.068 176.300 0.078 0.000 1.140 125 D CA -0.111 53.919 54.000 0.050 0.000 0.855 125 D CB 1.074 42.019 40.800 0.242 0.000 1.267 125 D HN 0.527 nan 8.370 nan 0.000 0.532 126 I N 3.061 123.614 120.570 -0.029 0.000 2.478 126 I HA 0.345 4.515 4.170 -0.000 0.000 0.287 126 I C -0.887 175.292 176.117 0.103 0.000 1.042 126 I CA -0.972 60.346 61.300 0.029 0.000 1.067 126 I CB 1.910 39.834 38.000 -0.127 0.000 1.233 126 I HN 0.324 nan 8.210 nan 0.000 0.431 127 D N 5.417 125.976 120.400 0.265 0.000 2.423 127 D HA 0.848 5.488 4.640 -0.000 0.000 0.235 127 D C -0.954 175.530 176.300 0.307 0.000 1.011 127 D CA -0.748 53.419 54.000 0.278 0.000 0.963 127 D CB 2.207 43.088 40.800 0.134 0.000 1.349 127 D HN 0.594 nan 8.370 nan 0.000 0.508 128 A N 0.283 123.241 122.820 0.229 0.000 2.515 128 A HA 0.668 4.988 4.320 -0.000 0.000 0.296 128 A C -2.333 175.289 177.584 0.065 0.000 1.094 128 A CA -1.449 50.653 52.037 0.109 0.000 0.718 128 A CB 2.054 21.025 19.000 -0.049 0.000 1.307 128 A HN 0.543 nan 8.150 nan 0.000 0.408 129 P HA 0.117 nan 4.420 nan 0.000 0.245 129 P C -0.008 177.308 177.300 0.027 0.000 1.212 129 P CA 0.665 63.794 63.100 0.048 0.000 0.774 129 P CB -0.462 31.269 31.700 0.052 0.000 0.999 130 I N -3.524 117.044 120.570 -0.004 0.000 2.892 130 I HA 0.574 4.744 4.170 -0.000 0.000 0.306 130 I C -0.129 175.977 176.117 -0.019 0.000 1.078 130 I CA -1.251 60.041 61.300 -0.013 0.000 1.032 130 I CB 2.201 40.178 38.000 -0.038 0.000 1.229 130 I HN -0.324 nan 8.210 nan 0.000 0.435 131 T N -1.165 113.386 114.554 -0.005 0.000 2.882 131 T HA 0.228 4.578 4.350 -0.000 0.000 0.287 131 T C 0.364 175.050 174.700 -0.022 0.000 1.014 131 T CA 0.153 62.255 62.100 0.003 0.000 1.049 131 T CB 0.828 69.709 68.868 0.021 0.000 1.001 131 T HN 0.982 nan 8.240 nan 0.000 0.525 132 D N -0.582 119.815 120.400 -0.005 0.000 2.701 132 D HA -0.199 4.441 4.640 -0.000 0.000 0.235 132 D C 0.974 177.230 176.300 -0.074 0.000 1.155 132 D CA 0.905 54.901 54.000 -0.007 0.000 0.649 132 D CB -0.528 40.274 40.800 0.004 0.000 1.050 132 D HN 0.731 nan 8.370 nan 0.000 0.425 133 R N -0.144 120.246 120.500 -0.183 0.000 2.092 133 R HA 0.079 4.419 4.340 -0.000 0.000 0.231 133 R C 0.221 176.179 176.300 -0.569 0.000 1.119 133 R CA 1.223 57.051 56.100 -0.454 0.000 0.970 133 R CB -0.030 29.812 30.300 -0.763 0.000 0.864 133 R HN 0.220 nan 8.270 nan 0.000 0.440 134 F N 1.587 121.562 119.950 0.042 0.000 2.415 134 F HA 0.284 4.811 4.527 -0.000 0.000 0.348 134 F C -0.008 175.819 175.800 0.046 0.000 1.119 134 F CA -1.452 56.580 58.000 0.053 0.000 1.069 134 F CB 1.202 40.230 39.000 0.046 0.000 1.124 134 F HN 0.119 nan 8.300 nan 0.000 0.472 135 D N 0.043 120.562 120.400 0.199 0.000 2.569 135 D HA 0.208 4.848 4.640 -0.000 0.000 0.266 135 D C 0.459 176.828 176.300 0.115 0.000 1.164 135 D CA -0.605 53.471 54.000 0.128 0.000 1.071 135 D CB 0.532 41.387 40.800 0.091 0.000 1.183 135 D HN 0.278 nan 8.370 nan 0.000 0.613 136 D N -0.823 119.618 120.400 0.069 0.000 2.182 136 D HA -0.196 4.444 4.640 -0.000 0.000 0.201 136 D C 1.349 177.651 176.300 0.004 0.000 0.986 136 D CA 0.845 54.864 54.000 0.031 0.000 0.847 136 D CB -0.131 40.678 40.800 0.016 0.000 0.942 136 D HN 0.519 nan 8.370 nan 0.000 0.467 137 N N 0.719 119.445 118.700 0.044 0.000 2.106 137 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 137 N C 1.088 176.609 175.510 0.019 0.000 1.029 137 N CA 0.910 53.989 53.050 0.047 0.000 0.848 137 N CB 0.237 38.825 38.487 0.169 0.000 1.007 137 N HN 0.049 nan 8.380 nan 0.000 0.423 138 D N 1.045 121.523 120.400 0.129 0.000 2.097 138 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 138 D C 1.837 178.121 176.300 -0.026 0.000 0.989 138 D CA 0.917 55.002 54.000 0.141 0.000 0.827 138 D CB -0.193 40.856 40.800 0.415 0.000 0.966 138 D HN 0.388 nan 8.370 nan 0.000 0.456 139 K N 1.066 121.466 120.400 0.001 0.000 2.032 139 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 139 K C 2.042 178.570 176.600 -0.119 0.000 1.048 139 K CA 1.438 57.697 56.287 -0.047 0.000 0.927 139 K CB -0.004 32.487 32.500 -0.016 0.000 0.712 139 K HN 0.067 nan 8.250 nan 0.000 0.441 140 E N -0.387 119.699 120.200 -0.191 0.000 2.031 140 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 140 E C 1.790 178.167 176.600 -0.372 0.000 0.994 140 E CA 1.682 57.906 56.400 -0.293 0.000 0.800 140 E CB -0.072 29.383 29.700 -0.409 0.000 0.752 140 E HN 0.546 nan 8.360 nan 0.000 0.447 141 H N -0.264 118.599 119.070 -0.346 0.000 2.462 141 H HA 0.023 4.579 4.556 -0.000 0.000 0.292 141 H C 2.069 177.215 175.328 -0.304 0.000 1.049 141 H CA 0.998 56.771 56.048 -0.459 0.000 1.334 141 H CB 0.177 29.280 29.762 -1.099 0.000 1.404 141 H HN 0.155 nan 8.280 nan 0.000 0.544 142 L N 0.271 121.400 121.223 -0.156 0.000 2.109 142 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 142 L C 2.005 178.873 176.870 -0.003 0.000 1.086 142 L CA 1.123 55.951 54.840 -0.020 0.000 0.760 142 L CB -0.158 41.890 42.059 -0.019 0.000 0.910 142 L HN 0.364 nan 8.230 nan 0.000 0.437 143 E N 0.256 120.436 120.200 -0.033 0.000 2.106 143 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 143 E C 2.293 178.905 176.600 0.020 0.000 0.984 143 E CA 1.027 57.428 56.400 0.003 0.000 0.806 143 E CB -0.105 29.589 29.700 -0.011 0.000 0.750 143 E HN 0.483 nan 8.360 nan 0.000 0.458 144 A N 1.161 123.979 122.820 -0.003 0.000 1.930 144 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 144 A C 2.132 179.751 177.584 0.057 0.000 1.175 144 A CA 0.865 52.916 52.037 0.024 0.000 0.627 144 A CB -0.442 18.573 19.000 0.025 0.000 0.815 144 A HN 0.126 nan 8.150 nan 0.000 0.443 145 I N -0.614 119.999 120.570 0.071 0.000 2.315 145 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 145 I C 2.253 178.428 176.117 0.096 0.000 1.117 145 I CA 0.823 62.181 61.300 0.096 0.000 1.404 145 I CB -0.238 37.837 38.000 0.125 0.000 1.071 145 I HN 0.131 nan 8.210 nan 0.000 0.419 146 V N 1.090 121.062 119.914 0.097 0.000 2.407 146 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 146 V C 2.377 178.527 176.094 0.093 0.000 1.055 146 V CA 1.785 64.152 62.300 0.112 0.000 1.049 146 V CB -0.623 31.267 31.823 0.113 0.000 0.662 146 V HN 0.400 nan 8.190 nan 0.000 0.455 147 K N -0.344 120.105 120.400 0.082 0.000 2.148 147 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 147 K C 2.002 178.636 176.600 0.057 0.000 1.050 147 K CA 1.241 57.572 56.287 0.073 0.000 0.942 147 K CB -0.204 32.331 32.500 0.058 0.000 0.724 147 K HN 0.405 nan 8.250 nan 0.000 0.446 148 I N 1.034 121.637 120.570 0.055 0.000 2.361 148 I HA -0.274 3.896 4.170 -0.000 0.000 0.251 148 I C 2.138 178.274 176.117 0.032 0.000 1.133 148 I CA 1.219 62.544 61.300 0.043 0.000 1.413 148 I CB -0.223 37.806 38.000 0.047 0.000 1.073 148 I HN 0.138 nan 8.210 nan 0.000 0.424 149 I N 0.517 121.109 120.570 0.037 0.000 2.233 149 I HA -0.237 3.933 4.170 -0.000 0.000 0.243 149 I C 2.366 178.488 176.117 0.008 0.000 1.093 149 I CA 1.349 62.653 61.300 0.007 0.000 1.380 149 I CB -0.368 37.631 38.000 -0.002 0.000 1.067 149 I HN 0.203 nan 8.210 nan 0.000 0.413 150 E N 0.889 121.112 120.200 0.037 0.000 2.160 150 E HA -0.212 4.137 4.350 -0.000 0.000 0.195 150 E C 2.033 178.664 176.600 0.051 0.000 0.991 150 E CA 0.858 57.289 56.400 0.052 0.000 0.810 150 E CB 0.038 29.792 29.700 0.090 0.000 0.742 150 E HN 0.314 nan 8.360 nan 0.000 0.466 151 K N 0.527 120.954 120.400 0.046 0.000 2.147 151 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 151 K C 1.982 178.623 176.600 0.068 0.000 1.049 151 K CA 0.986 57.303 56.287 0.050 0.000 0.936 151 K CB -0.058 32.466 32.500 0.039 0.000 0.722 151 K HN 0.153 nan 8.250 nan 0.000 0.446 152 Q N 0.198 120.026 119.800 0.047 0.000 2.269 152 Q HA 0.113 4.453 4.340 -0.000 0.000 0.201 152 Q C 2.186 178.281 176.000 0.159 0.000 0.946 152 Q CA 0.593 56.432 55.803 0.060 0.000 0.877 152 Q CB 0.095 28.792 28.738 -0.067 0.000 0.963 152 Q HN 0.322 nan 8.270 nan 0.000 0.472 153 L N -0.000 121.269 121.223 0.077 0.000 2.375 153 L HA 0.158 4.498 4.340 -0.000 0.000 0.215 153 L C 1.294 178.198 176.870 0.057 0.000 1.108 153 L CA -0.034 54.840 54.840 0.057 0.000 0.830 153 L CB -0.472 41.589 42.059 0.003 0.000 0.959 153 L HN -0.046 nan 8.230 nan 0.000 0.457 154 A N 0.000 122.858 122.820 0.064 0.000 2.254 154 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 154 A CA 0.000 52.063 52.037 0.043 0.000 0.836 154 A CB 0.000 19.028 19.000 0.046 0.000 0.831 154 A HN 0.000 nan 8.150 nan 0.000 0.486