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 9rat_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.509 32.500 0.014 0.000 1.064 2 E N 1.652 121.864 120.200 0.020 0.000 2.413 2 E HA 0.033 4.383 4.350 0.001 0.000 0.263 2 E C -0.389 176.230 176.600 0.032 0.000 1.015 2 E CA 0.061 56.476 56.400 0.026 0.000 0.916 2 E CB 0.739 30.454 29.700 0.026 0.000 0.947 2 E HN 0.521 nan 8.360 nan 0.000 0.440 3 T N 0.955 115.531 114.554 0.036 0.000 2.828 3 T HA 0.340 4.690 4.350 0.001 0.000 0.290 3 T C 1.164 175.899 174.700 0.058 0.000 1.019 3 T CA -0.208 61.916 62.100 0.040 0.000 1.031 3 T CB 1.558 70.447 68.868 0.035 0.000 1.001 3 T HN 0.504 nan 8.240 nan 0.000 0.531 4 A N 1.347 124.202 122.820 0.058 0.000 1.933 4 A HA 0.170 4.491 4.320 0.001 0.000 0.218 4 A C 2.622 180.271 177.584 0.109 0.000 1.175 4 A CA 1.741 53.828 52.037 0.083 0.000 0.628 4 A CB -1.505 17.532 19.000 0.063 0.000 0.814 4 A HN 1.221 nan 8.150 nan 0.000 0.444 5 A N -0.136 122.725 122.820 0.070 0.000 1.877 5 A HA 0.161 4.481 4.320 0.001 0.000 0.216 5 A C 2.489 180.151 177.584 0.130 0.000 1.186 5 A CA 2.097 54.171 52.037 0.062 0.000 0.620 5 A CB -0.980 18.030 19.000 0.016 0.000 0.822 5 A HN 1.065 nan 8.150 nan 0.000 0.443 6 A N -0.555 122.325 122.820 0.100 0.000 1.968 6 A HA -0.074 4.246 4.320 0.001 0.000 0.217 6 A C 2.097 179.746 177.584 0.109 0.000 1.169 6 A CA 1.754 53.849 52.037 0.097 0.000 0.638 6 A CB -0.382 18.654 19.000 0.061 0.000 0.812 6 A HN 0.558 nan 8.150 nan 0.000 0.446 7 K N -1.165 119.304 120.400 0.116 0.000 2.026 7 K HA -0.171 4.150 4.320 0.001 0.000 0.208 7 K C 1.809 178.481 176.600 0.121 0.000 1.048 7 K CA 1.701 58.043 56.287 0.092 0.000 0.929 7 K CB -0.360 32.194 32.500 0.089 0.000 0.713 7 K HN 0.394 nan 8.250 nan 0.000 0.439 8 F N 2.289 122.281 119.950 0.071 0.000 2.095 8 F HA -0.193 4.335 4.527 0.001 0.000 0.298 8 F C 1.872 177.734 175.800 0.104 0.000 1.104 8 F CA 1.855 59.947 58.000 0.152 0.000 1.232 8 F CB -0.039 39.052 39.000 0.152 0.000 0.987 8 F HN 0.161 nan 8.300 nan 0.000 0.475 9 E N -0.130 120.265 120.200 0.324 0.000 2.077 9 E HA -0.275 4.075 4.350 0.001 0.000 0.193 9 E C 2.311 178.927 176.600 0.026 0.000 0.989 9 E CA 1.294 57.801 56.400 0.178 0.000 0.800 9 E CB -0.274 29.525 29.700 0.165 0.000 0.746 9 E HN 0.395 nan 8.360 nan 0.000 0.452 10 R N 0.948 121.452 120.500 0.006 0.000 2.080 10 R HA -0.189 4.151 4.340 0.001 0.000 0.236 10 R C 2.269 178.493 176.300 -0.127 0.000 1.137 10 R CA 1.781 57.860 56.100 -0.035 0.000 0.943 10 R CB 0.017 30.298 30.300 -0.032 0.000 0.846 10 R HN 0.170 nan 8.270 nan 0.000 0.431 11 Q N -1.575 118.033 119.800 -0.320 0.000 2.187 11 Q HA -0.095 4.246 4.340 0.001 0.000 0.199 11 Q C 1.064 176.417 176.000 -1.079 0.000 0.957 11 Q CA 0.967 56.362 55.803 -0.679 0.000 0.857 11 Q CB 0.386 28.550 28.738 -0.957 0.000 0.929 11 Q HN 0.608 nan 8.270 nan 0.000 0.453 12 H N -2.209 116.530 119.070 -0.552 0.000 3.170 12 H HA 0.254 4.811 4.556 0.000 0.000 0.264 12 H C 0.048 175.174 175.328 -0.338 0.000 1.113 12 H CA 0.026 55.660 56.048 -0.690 0.000 1.194 12 H CB 0.928 30.026 29.762 -1.108 0.000 1.553 12 H HN 0.091 nan 8.280 nan 0.000 0.538 13 M N 1.235 120.809 119.600 -0.044 0.000 2.268 13 M HA 0.219 4.700 4.480 0.001 0.000 0.344 13 M C -0.531 175.825 176.300 0.093 0.000 1.106 13 M CA -0.341 54.994 55.300 0.057 0.000 1.010 13 M CB 2.013 34.672 32.600 0.098 0.000 1.649 13 M HN -0.065 nan 8.290 nan 0.000 0.443 14 D N 1.065 121.485 120.400 0.033 0.000 2.552 14 D HA 0.306 4.946 4.640 0.001 0.000 0.285 14 D C 0.150 176.481 176.300 0.051 0.000 1.206 14 D CA 0.002 54.004 54.000 0.002 0.000 0.826 14 D CB 0.718 41.473 40.800 -0.076 0.000 1.179 14 D HN 0.426 nan 8.370 nan 0.000 0.508 15 S N -0.396 115.344 115.700 0.067 0.000 2.547 15 S HA -0.107 4.363 4.470 0.001 0.000 0.235 15 S C 1.894 176.545 174.600 0.084 0.000 0.980 15 S CA 0.924 59.172 58.200 0.081 0.000 0.941 15 S CB 0.066 63.304 63.200 0.064 0.000 0.763 15 S HN 0.566 nan 8.310 nan 0.000 0.532 16 S N 0.946 116.696 115.700 0.083 0.000 2.496 16 S HA 0.025 4.495 4.470 0.001 0.000 0.224 16 S C 0.858 175.504 174.600 0.077 0.000 0.996 16 S CA 0.374 58.614 58.200 0.067 0.000 0.927 16 S CB -0.275 62.953 63.200 0.046 0.000 0.774 16 S HN 0.509 nan 8.310 nan 0.000 0.524 17 T N -0.971 113.658 114.554 0.125 0.000 2.909 17 T HA 0.586 4.937 4.350 0.001 0.000 0.299 17 T C 0.552 175.299 174.700 0.078 0.000 1.073 17 T CA -0.151 61.999 62.100 0.083 0.000 0.999 17 T CB 1.841 70.759 68.868 0.083 0.000 1.098 17 T HN 0.086 nan 8.240 nan 0.000 0.477 18 S N 0.820 116.470 115.700 -0.084 0.000 2.501 18 S HA 0.582 5.052 4.470 0.001 0.000 0.220 18 S C 0.866 175.224 174.600 -0.403 0.000 0.997 18 S CA 0.047 58.169 58.200 -0.130 0.000 0.919 18 S CB -0.246 62.900 63.200 -0.089 0.000 0.778 18 S HN 1.487 nan 8.310 nan 0.000 0.523 19 A N 0.297 122.724 122.820 -0.655 0.000 2.566 19 A HA 0.782 5.102 4.320 0.001 0.000 0.290 19 A C -1.074 175.999 177.584 -0.851 0.000 1.071 19 A CA -0.510 50.999 52.037 -0.880 0.000 0.658 19 A CB 0.157 18.905 19.000 -0.421 0.000 1.285 19 A HN 0.804 nan 8.150 nan 0.000 0.427 20 A N 0.605 122.941 122.820 -0.806 0.000 2.404 20 A HA 0.516 4.836 4.320 0.001 0.000 0.273 20 A C 1.089 178.472 177.584 -0.335 0.000 1.144 20 A CA 0.435 52.000 52.037 -0.787 0.000 0.806 20 A CB -0.346 18.172 19.000 -0.802 0.000 1.080 20 A HN 1.951 nan 8.150 nan 0.000 0.509 21 S N 1.205 116.807 115.700 -0.164 0.000 2.575 21 S HA 0.318 4.788 4.470 0.001 0.000 0.215 21 S C 0.538 175.122 174.600 -0.026 0.000 0.966 21 S CA 0.351 58.503 58.200 -0.080 0.000 0.911 21 S CB -0.514 62.656 63.200 -0.050 0.000 0.780 21 S HN 1.762 nan 8.310 nan 0.000 0.514 22 S N 0.425 116.132 115.700 0.011 0.000 2.565 22 S HA 0.458 4.929 4.470 0.001 0.000 0.269 22 S C 0.619 175.259 174.600 0.065 0.000 1.153 22 S CA 0.023 58.244 58.200 0.035 0.000 0.835 22 S CB 0.985 64.209 63.200 0.040 0.000 1.122 22 S HN 0.402 nan 8.310 nan 0.000 0.462 23 S N 1.440 117.172 115.700 0.054 0.000 2.469 23 S HA -0.053 4.418 4.470 0.001 0.000 0.238 23 S C 0.984 175.639 174.600 0.091 0.000 0.998 23 S CA 0.919 59.160 58.200 0.068 0.000 0.957 23 S CB -0.738 62.490 63.200 0.047 0.000 0.764 23 S HN 0.693 nan 8.310 nan 0.000 0.514 24 N N 0.233 118.981 118.700 0.081 0.000 2.398 24 N HA 0.094 4.834 4.740 0.001 0.000 0.188 24 N C 0.852 176.402 175.510 0.067 0.000 1.122 24 N CA 0.149 53.238 53.050 0.066 0.000 0.866 24 N CB -0.288 38.218 38.487 0.033 0.000 0.970 24 N HN 0.597 nan 8.380 nan 0.000 0.462 25 Y N 1.078 121.368 120.300 -0.016 0.000 2.114 25 Y HA -0.342 4.208 4.550 0.001 0.000 0.282 25 Y C 2.400 178.252 175.900 -0.079 0.000 1.165 25 Y CA 1.634 59.700 58.100 -0.055 0.000 1.148 25 Y CB -0.461 37.971 38.460 -0.046 0.000 0.972 25 Y HN 0.074 nan 8.280 nan 0.000 0.504 26 c N 0.754 119.365 118.600 0.020 0.000 2.432 26 c HA -0.187 4.383 4.570 0.001 0.000 0.277 26 c C 2.546 176.590 174.090 -0.077 0.000 1.249 26 c CA 1.369 57.677 56.329 -0.035 0.000 1.725 26 c CB -1.317 41.289 42.510 0.159 0.000 2.028 26 c HN 0.653 nan 8.230 nan 0.000 0.477 27 N N 0.579 119.309 118.700 0.051 0.000 2.120 27 N HA -0.150 4.590 4.740 0.001 0.000 0.188 27 N C 1.763 177.246 175.510 -0.045 0.000 1.024 27 N CA 1.341 54.445 53.050 0.091 0.000 0.852 27 N CB -0.560 37.983 38.487 0.094 0.000 1.003 27 N HN 0.657 nan 8.380 nan 0.000 0.424 28 Q N -0.381 119.342 119.800 -0.127 0.000 2.046 28 Q HA 0.055 4.395 4.340 0.001 0.000 0.200 28 Q C 1.913 177.749 176.000 -0.273 0.000 0.975 28 Q CA 1.019 56.714 55.803 -0.180 0.000 0.836 28 Q CB 0.038 28.660 28.738 -0.193 0.000 0.896 28 Q HN 0.251 nan 8.270 nan 0.000 0.428 29 M N -0.519 118.799 119.600 -0.471 0.000 2.156 29 M HA -0.058 4.422 4.480 0.001 0.000 0.264 29 M C 2.007 178.129 176.300 -0.295 0.000 1.067 29 M CA 1.230 56.154 55.300 -0.628 0.000 1.131 29 M CB -0.573 31.205 32.600 -1.371 0.000 1.368 29 M HN 0.296 nan 8.290 nan 0.000 0.416 30 M N -0.219 119.264 119.600 -0.196 0.000 2.213 30 M HA -0.164 4.316 4.480 0.001 0.000 0.263 30 M C 2.055 178.324 176.300 -0.052 0.000 1.062 30 M CA 1.375 56.611 55.300 -0.108 0.000 1.105 30 M CB -1.114 31.278 32.600 -0.347 0.000 1.385 30 M HN 0.275 nan 8.290 nan 0.000 0.417 31 K N 0.390 120.759 120.400 -0.051 0.000 1.984 31 K HA -0.123 4.198 4.320 0.001 0.000 0.209 31 K C 2.045 178.618 176.600 -0.044 0.000 1.046 31 K CA 1.891 58.161 56.287 -0.028 0.000 0.934 31 K CB -0.092 32.390 32.500 -0.031 0.000 0.717 31 K HN 0.335 nan 8.250 nan 0.000 0.438 32 S N 0.359 116.013 115.700 -0.078 0.000 2.500 32 S HA -0.035 4.435 4.470 0.001 0.000 0.239 32 S C 1.548 176.111 174.600 -0.060 0.000 0.989 32 S CA 0.549 58.705 58.200 -0.074 0.000 0.951 32 S CB -0.074 63.064 63.200 -0.103 0.000 0.759 32 S HN 0.215 nan 8.310 nan 0.000 0.523 33 R N 0.875 121.345 120.500 -0.049 0.000 2.334 33 R HA 0.274 4.615 4.340 0.001 0.000 0.216 33 R C 0.228 176.514 176.300 -0.022 0.000 0.905 33 R CA 0.287 56.374 56.100 -0.022 0.000 1.064 33 R CB -1.129 29.186 30.300 0.025 0.000 1.046 33 R HN 0.518 nan 8.270 nan 0.000 0.508 34 N N -0.200 118.490 118.700 -0.017 0.000 2.818 34 N HA -0.150 4.590 4.740 0.001 0.000 0.250 34 N C 0.226 175.736 175.510 -0.001 0.000 1.108 34 N CA 0.400 53.447 53.050 -0.004 0.000 0.745 34 N CB -1.397 37.088 38.487 -0.003 0.000 1.104 34 N HN 0.196 nan 8.380 nan 0.000 0.557 35 L N -1.026 120.190 121.223 -0.012 0.000 2.554 35 L HA 0.080 4.420 4.340 0.001 0.000 0.226 35 L C 1.718 178.615 176.870 0.044 0.000 1.137 35 L CA 1.449 56.278 54.840 -0.019 0.000 0.863 35 L CB -0.190 41.820 42.059 -0.081 0.000 0.985 35 L HN 0.426 nan 8.230 nan 0.000 0.451 36 T N -5.245 109.355 114.554 0.076 0.000 3.174 36 T HA 0.102 4.452 4.350 0.001 0.000 0.269 36 T C 1.388 176.206 174.700 0.197 0.000 1.017 36 T CA -0.419 61.775 62.100 0.158 0.000 0.899 36 T CB 0.317 69.286 68.868 0.168 0.000 1.077 36 T HN 0.069 nan 8.240 nan 0.000 0.552 37 K N 1.476 121.952 120.400 0.127 0.000 1.991 37 K HA -0.125 4.196 4.320 0.001 0.000 0.212 37 K C 1.232 177.958 176.600 0.211 0.000 1.049 37 K CA 2.029 58.397 56.287 0.136 0.000 0.932 37 K CB -0.036 32.506 32.500 0.069 0.000 0.717 37 K HN 0.347 nan 8.250 nan 0.000 0.441 38 D N -0.182 120.290 120.400 0.121 0.000 2.327 38 D HA -0.004 4.636 4.640 0.001 0.000 0.205 38 D C 0.480 176.639 176.300 -0.235 0.000 0.989 38 D CA 0.475 54.478 54.000 0.005 0.000 0.873 38 D CB 0.477 41.259 40.800 -0.030 0.000 0.955 38 D HN 0.335 nan 8.370 nan 0.000 0.515 39 R N -1.240 119.222 120.500 -0.063 0.000 2.741 39 R HA 0.341 4.681 4.340 0.001 0.000 0.276 39 R C -1.466 174.901 176.300 0.110 0.000 1.028 39 R CA -0.743 55.241 56.100 -0.194 0.000 0.865 39 R CB 0.251 30.440 30.300 -0.185 0.000 1.268 39 R HN -0.174 nan 8.270 nan 0.000 0.475 40 c N 1.730 120.416 118.600 0.144 0.000 2.555 40 c HA 0.236 4.806 4.570 0.001 0.000 0.385 40 c C 0.603 174.793 174.090 0.167 0.000 1.296 40 c CA -0.188 56.265 56.329 0.206 0.000 1.757 40 c CB -0.296 42.304 42.510 0.150 0.000 2.445 40 c HN 0.604 nan 8.230 nan 0.000 0.571 41 K N 5.916 126.436 120.400 0.200 0.000 2.383 41 K HA 0.100 4.420 4.320 0.001 0.000 0.286 41 K C -1.174 175.561 176.600 0.226 0.000 1.051 41 K CA -0.935 55.431 56.287 0.131 0.000 0.974 41 K CB 0.918 33.444 32.500 0.043 0.000 0.968 41 K HN 0.417 nan 8.250 nan 0.000 0.475 42 P HA -0.111 nan 4.420 nan 0.000 0.217 42 P C -0.179 177.244 177.300 0.205 0.000 1.150 42 P CA 0.677 63.871 63.100 0.158 0.000 0.832 42 P CB 0.318 32.069 31.700 0.085 0.000 0.787 43 V N -0.772 119.224 119.914 0.138 0.000 2.969 43 V HA 0.495 4.615 4.120 0.001 0.000 0.304 43 V C -1.026 175.051 176.094 -0.027 0.000 1.192 43 V CA -0.573 61.772 62.300 0.076 0.000 0.962 43 V CB 2.217 34.080 31.823 0.067 0.000 1.045 43 V HN 0.028 nan 8.190 nan 0.000 0.428 44 N N 0.782 119.407 118.700 -0.125 0.000 2.636 44 N HA 0.606 5.347 4.740 0.001 0.000 0.261 44 N C -1.391 173.895 175.510 -0.373 0.000 1.195 44 N CA -0.291 52.581 53.050 -0.296 0.000 0.902 44 N CB 2.433 40.636 38.487 -0.473 0.000 1.627 44 N HN 0.619 nan 8.380 nan 0.000 0.491 45 T N 2.266 116.493 114.554 -0.545 0.000 2.807 45 T HA 0.531 4.882 4.350 0.001 0.000 0.279 45 T C -1.019 173.269 174.700 -0.686 0.000 0.993 45 T CA -0.198 61.544 62.100 -0.595 0.000 0.970 45 T CB 0.182 68.448 68.868 -1.003 0.000 0.950 45 T HN 0.252 nan 8.240 nan 0.000 0.441 46 F N 1.604 121.403 119.950 -0.252 0.000 2.421 46 F HA 0.579 5.106 4.527 0.000 0.000 0.337 46 F C 0.134 175.742 175.800 -0.320 0.000 1.105 46 F CA -1.046 56.797 58.000 -0.261 0.000 1.049 46 F CB 1.319 40.206 39.000 -0.188 0.000 1.139 46 F HN 0.166 nan 8.300 nan 0.000 0.479 47 V N 3.238 123.087 119.914 -0.109 0.000 2.398 47 V HA 0.223 4.343 4.120 0.001 0.000 0.286 47 V C -0.123 175.874 176.094 -0.162 0.000 1.026 47 V CA -0.797 61.458 62.300 -0.075 0.000 0.868 47 V CB 0.997 32.855 31.823 0.058 0.000 0.982 47 V HN 0.666 nan 8.190 nan 0.000 0.443 48 H N 4.400 123.513 119.070 0.071 0.000 2.483 48 H HA 0.498 5.054 4.556 0.001 0.000 0.224 48 H C -0.266 175.084 175.328 0.037 0.000 1.690 48 H CA -0.140 55.933 56.048 0.042 0.000 1.217 48 H CB 0.363 30.119 29.762 -0.010 0.000 1.619 48 H HN 0.649 nan 8.280 nan 0.000 0.528 49 E N 0.027 120.298 120.200 0.118 0.000 2.449 49 E HA 0.162 4.512 4.350 0.001 0.000 0.278 49 E C -0.343 176.307 176.600 0.083 0.000 0.992 49 E CA -0.808 55.648 56.400 0.095 0.000 0.807 49 E CB 2.087 31.840 29.700 0.089 0.000 1.350 49 E HN 0.090 nan 8.360 nan 0.000 0.462 50 S N 0.620 116.362 115.700 0.070 0.000 2.558 50 S HA -0.020 4.450 4.470 0.001 0.000 0.288 50 S C 1.307 175.950 174.600 0.072 0.000 1.318 50 S CA -0.390 57.848 58.200 0.063 0.000 1.056 50 S CB 0.155 63.384 63.200 0.049 0.000 0.853 50 S HN 0.438 nan 8.310 nan 0.000 0.505 51 L N 5.454 126.720 121.223 0.071 0.000 2.012 51 L HA -0.075 4.266 4.340 0.001 0.000 0.210 51 L C 2.527 179.431 176.870 0.056 0.000 1.073 51 L CA 2.560 57.449 54.840 0.081 0.000 0.748 51 L CB -1.738 40.361 42.059 0.067 0.000 0.891 51 L HN 0.876 nan 8.230 nan 0.000 0.431 52 A N -1.047 121.797 122.820 0.040 0.000 1.940 52 A HA -0.223 4.097 4.320 0.001 0.000 0.219 52 A C 1.957 179.553 177.584 0.019 0.000 1.176 52 A CA 1.928 53.979 52.037 0.023 0.000 0.631 52 A CB -0.669 18.345 19.000 0.023 0.000 0.814 52 A HN 0.509 nan 8.150 nan 0.000 0.446 53 D N -0.630 119.790 120.400 0.034 0.000 2.183 53 D HA -0.040 4.601 4.640 0.001 0.000 0.203 53 D C 1.977 178.294 176.300 0.029 0.000 0.969 53 D CA 1.078 55.098 54.000 0.033 0.000 0.842 53 D CB -0.201 40.626 40.800 0.044 0.000 0.957 53 D HN 0.243 nan 8.370 nan 0.000 0.484 54 V N 0.672 120.614 119.914 0.048 0.000 2.488 54 V HA -0.179 3.942 4.120 0.001 0.000 0.246 54 V C 2.331 178.410 176.094 -0.026 0.000 1.046 54 V CA 1.306 63.640 62.300 0.055 0.000 1.053 54 V CB -0.391 31.528 31.823 0.159 0.000 0.679 54 V HN 0.132 nan 8.190 nan 0.000 0.458 55 Q N -0.006 119.774 119.800 -0.034 0.000 2.226 55 Q HA -0.122 4.219 4.340 0.001 0.000 0.204 55 Q C 2.277 178.211 176.000 -0.110 0.000 0.975 55 Q CA 1.519 57.262 55.803 -0.100 0.000 0.866 55 Q CB -0.372 28.323 28.738 -0.072 0.000 0.915 55 Q HN 0.668 nan 8.270 nan 0.000 0.440 56 A N 0.161 122.941 122.820 -0.067 0.000 2.125 56 A HA -0.091 4.230 4.320 0.001 0.000 0.219 56 A C 2.118 179.631 177.584 -0.119 0.000 1.156 56 A CA 0.787 52.782 52.037 -0.071 0.000 0.671 56 A CB -0.308 18.678 19.000 -0.023 0.000 0.794 56 A HN 0.215 nan 8.150 nan 0.000 0.459 57 V N -1.082 118.752 119.914 -0.133 0.000 2.720 57 V HA -0.268 3.853 4.120 0.001 0.000 0.256 57 V C 2.201 178.141 176.094 -0.256 0.000 1.082 57 V CA 1.647 63.847 62.300 -0.165 0.000 1.101 57 V CB -1.060 30.700 31.823 -0.104 0.000 0.693 57 V HN 0.718 nan 8.190 nan 0.000 0.479 58 c N 0.693 119.097 118.600 -0.326 0.000 2.466 58 c HA -0.007 4.563 4.570 0.001 0.000 0.283 58 c C 2.182 175.873 174.090 -0.664 0.000 1.472 58 c CA 1.026 56.992 56.329 -0.604 0.000 1.765 58 c CB -1.520 40.675 42.510 -0.525 0.000 1.724 58 c HN 0.712 nan 8.230 nan 0.000 0.560 59 S N -1.503 113.978 115.700 -0.364 0.000 2.809 59 S HA 0.294 4.764 4.470 0.001 0.000 0.248 59 S C 0.032 174.551 174.600 -0.134 0.000 1.071 59 S CA -0.493 57.580 58.200 -0.211 0.000 1.059 59 S CB -0.009 63.134 63.200 -0.095 0.000 0.923 59 S HN 0.670 nan 8.310 nan 0.000 0.516 60 Q N 1.275 120.942 119.800 -0.222 0.000 3.071 60 Q HA 0.427 4.767 4.340 0.001 0.000 0.204 60 Q C -0.508 175.414 176.000 -0.130 0.000 1.165 60 Q CA -0.868 54.669 55.803 -0.443 0.000 0.372 60 Q CB 0.298 28.517 28.738 -0.865 0.000 5.650 60 Q HN 0.342 nan 8.270 nan 0.000 0.309 61 K N 2.118 122.386 120.400 -0.220 0.000 2.316 61 K HA 0.071 4.391 4.320 0.001 0.000 0.289 61 K C -0.609 176.028 176.600 0.062 0.000 1.070 61 K CA 0.015 56.332 56.287 0.050 0.000 0.928 61 K CB 0.313 32.849 32.500 0.060 0.000 1.039 61 K HN 0.358 nan 8.250 nan 0.000 0.480 62 N N 3.788 122.516 118.700 0.047 0.000 2.472 62 N HA 0.231 4.971 4.740 0.001 0.000 0.277 62 N C -1.056 174.342 175.510 -0.187 0.000 1.081 62 N CA -0.449 52.452 53.050 -0.248 0.000 0.973 62 N CB 1.003 39.376 38.487 -0.189 0.000 1.105 62 N HN 0.377 nan 8.380 nan 0.000 0.470 63 V N 0.103 119.847 119.914 -0.284 0.000 3.114 63 V HA 0.798 4.919 4.120 0.001 0.000 0.308 63 V C -0.339 175.647 176.094 -0.181 0.000 1.168 63 V CA -1.129 61.067 62.300 -0.174 0.000 1.015 63 V CB 0.975 32.719 31.823 -0.133 0.000 1.050 63 V HN 0.737 nan 8.190 nan 0.000 0.433 64 A N 1.594 124.343 122.820 -0.118 0.000 2.371 64 A HA 0.627 4.948 4.320 0.001 0.000 0.257 64 A C 0.483 178.015 177.584 -0.087 0.000 1.089 64 A CA -0.054 51.926 52.037 -0.096 0.000 0.794 64 A CB 0.007 18.969 19.000 -0.063 0.000 1.029 64 A HN 1.324 nan 8.150 nan 0.000 0.488 65 c N 1.075 119.633 118.600 -0.070 0.000 2.580 65 c HA 0.225 4.795 4.570 0.001 0.000 0.371 65 c C 1.936 176.014 174.090 -0.021 0.000 1.308 65 c CA -0.593 55.712 56.329 -0.040 0.000 2.428 65 c CB 0.262 42.770 42.510 -0.002 0.000 2.529 65 c HN 1.012 nan 8.230 nan 0.000 0.657 66 K N 1.778 122.176 120.400 -0.003 0.000 2.211 66 K HA -0.166 4.154 4.320 0.001 0.000 0.204 66 K C 1.304 177.908 176.600 0.007 0.000 1.047 66 K CA 1.685 57.975 56.287 0.005 0.000 0.935 66 K CB -0.226 32.285 32.500 0.020 0.000 0.728 66 K HN 0.750 nan 8.250 nan 0.000 0.452 67 N N -0.145 118.560 118.700 0.009 0.000 2.322 67 N HA 0.003 4.744 4.740 0.001 0.000 0.194 67 N C 0.974 176.477 175.510 -0.012 0.000 1.126 67 N CA 0.901 53.950 53.050 -0.002 0.000 0.845 67 N CB 0.744 39.226 38.487 -0.007 0.000 0.976 67 N HN 0.284 nan 8.380 nan 0.000 0.475 68 G N -0.228 108.562 108.800 -0.017 0.000 2.217 68 G HA2 -0.299 3.661 3.960 0.001 0.000 0.246 68 G HA3 -0.299 3.661 3.960 0.001 0.000 0.246 68 G C -0.097 174.787 174.900 -0.028 0.000 0.990 68 G CA 0.122 45.209 45.100 -0.022 0.000 0.627 68 G HN 0.503 nan 8.290 nan 0.000 0.522 69 Q N -0.167 119.616 119.800 -0.028 0.000 2.474 69 Q HA 0.490 4.831 4.340 0.001 0.000 0.256 69 Q C 0.882 176.853 176.000 -0.048 0.000 1.048 69 Q CA 1.005 56.789 55.803 -0.031 0.000 0.922 69 Q CB 0.651 29.373 28.738 -0.027 0.000 1.288 69 Q HN 0.141 nan 8.270 nan 0.000 0.484 70 T N 0.675 115.201 114.554 -0.048 0.000 3.182 70 T HA 0.051 4.402 4.350 0.001 0.000 0.277 70 T C 0.160 174.794 174.700 -0.110 0.000 1.013 70 T CA -0.180 61.872 62.100 -0.080 0.000 0.900 70 T CB -0.004 68.834 68.868 -0.049 0.000 1.098 70 T HN 0.575 nan 8.240 nan 0.000 0.543 71 N N 0.159 118.812 118.700 -0.077 0.000 2.321 71 N HA 0.129 4.869 4.740 0.001 0.000 0.242 71 N C -0.138 175.286 175.510 -0.142 0.000 1.141 71 N CA -0.329 52.709 53.050 -0.020 0.000 0.864 71 N CB -0.715 37.850 38.487 0.130 0.000 1.100 71 N HN 0.169 nan 8.380 nan 0.000 0.510 72 c N 0.709 119.119 118.600 -0.316 0.000 2.398 72 c HA 0.553 5.123 4.570 0.001 0.000 0.364 72 c C -0.600 173.069 174.090 -0.702 0.000 1.219 72 c CA -0.201 55.944 56.329 -0.307 0.000 2.312 72 c CB -0.410 41.992 42.510 -0.181 0.000 2.428 72 c HN 0.416 nan 8.230 nan 0.000 0.564 73 Y N 0.778 121.010 120.300 -0.112 0.000 2.457 73 Y HA 0.473 5.023 4.550 0.000 0.000 0.343 73 Y C -0.075 175.734 175.900 -0.151 0.000 0.994 73 Y CA -0.500 57.524 58.100 -0.127 0.000 1.031 73 Y CB 1.127 39.506 38.460 -0.136 0.000 1.246 73 Y HN 0.581 nan 8.280 nan 0.000 0.449 74 Q N 2.354 122.144 119.800 -0.017 0.000 2.331 74 Q HA 0.460 4.800 4.340 0.001 0.000 0.267 74 Q C -0.644 175.307 176.000 -0.081 0.000 1.006 74 Q CA -0.874 54.898 55.803 -0.052 0.000 0.818 74 Q CB 1.614 30.316 28.738 -0.061 0.000 1.276 74 Q HN 0.840 nan 8.270 nan 0.000 0.450 75 S N 3.537 119.226 115.700 -0.019 0.000 2.546 75 S HA -0.021 4.449 4.470 0.001 0.000 0.290 75 S C 0.458 175.178 174.600 0.199 0.000 1.290 75 S CA -0.160 58.051 58.200 0.018 0.000 1.069 75 S CB 0.247 63.488 63.200 0.070 0.000 0.846 75 S HN 0.645 nan 8.310 nan 0.000 0.495 76 Y N 2.679 123.077 120.300 0.163 0.000 2.200 76 Y HA 0.098 4.648 4.550 0.000 0.000 0.290 76 Y C 2.102 178.159 175.900 0.261 0.000 1.137 76 Y CA 0.829 59.028 58.100 0.165 0.000 1.163 76 Y CB -0.842 37.674 38.460 0.094 0.000 0.988 76 Y HN 0.758 nan 8.280 nan 0.000 0.518 77 S N -0.306 115.573 115.700 0.298 0.000 2.672 77 S HA 0.352 4.822 4.470 0.001 0.000 0.276 77 S C 0.212 174.695 174.600 -0.195 0.000 1.207 77 S CA -0.483 57.772 58.200 0.091 0.000 1.002 77 S CB 0.445 63.687 63.200 0.070 0.000 0.998 77 S HN 0.349 nan 8.310 nan 0.000 0.542 78 T N 1.417 115.782 114.554 -0.315 0.000 2.899 78 T HA 0.643 4.994 4.350 0.001 0.000 0.284 78 T C -0.200 174.421 174.700 -0.132 0.000 1.004 78 T CA -0.635 61.229 62.100 -0.394 0.000 1.043 78 T CB 0.457 69.135 68.868 -0.317 0.000 1.013 78 T HN 0.593 nan 8.240 nan 0.000 0.518 79 M N 1.549 121.105 119.600 -0.073 0.000 2.501 79 M HA 0.356 4.836 4.480 0.001 0.000 0.293 79 M C -0.001 176.322 176.300 0.038 0.000 1.192 79 M CA -0.863 54.442 55.300 0.009 0.000 0.886 79 M CB 2.698 35.330 32.600 0.052 0.000 1.710 79 M HN 0.763 nan 8.290 nan 0.000 0.457 80 S N 3.626 119.366 115.700 0.065 0.000 2.457 80 S HA 0.417 4.887 4.470 0.001 0.000 0.294 80 S C -0.593 174.126 174.600 0.198 0.000 1.201 80 S CA -0.469 57.788 58.200 0.095 0.000 1.112 80 S CB -0.726 62.514 63.200 0.066 0.000 1.018 80 S HN 0.504 nan 8.310 nan 0.000 0.511 81 I N 2.111 122.774 120.570 0.155 0.000 2.846 81 I HA 0.689 4.860 4.170 0.001 0.000 0.307 81 I C -0.481 175.741 176.117 0.174 0.000 1.053 81 I CA -0.798 60.603 61.300 0.168 0.000 1.050 81 I CB 2.435 40.492 38.000 0.095 0.000 1.239 81 I HN 0.240 nan 8.210 nan 0.000 0.439 82 T N 2.165 116.823 114.554 0.174 0.000 2.791 82 T HA 0.297 4.647 4.350 0.001 0.000 0.288 82 T C -0.871 173.913 174.700 0.141 0.000 0.999 82 T CA -0.284 61.925 62.100 0.181 0.000 0.952 82 T CB 0.725 69.760 68.868 0.278 0.000 0.938 82 T HN 0.570 nan 8.240 nan 0.000 0.444 83 D N 1.778 122.238 120.400 0.099 0.000 2.210 83 D HA 0.388 5.029 4.640 0.001 0.000 0.249 83 D C -0.706 175.658 176.300 0.107 0.000 1.078 83 D CA -0.241 53.794 54.000 0.059 0.000 0.875 83 D CB 1.248 42.078 40.800 0.049 0.000 1.175 83 D HN 0.498 nan 8.370 nan 0.000 0.440 84 c N 3.274 121.914 118.600 0.068 0.000 2.346 84 c HA 0.486 5.056 4.570 0.001 0.000 0.326 84 c C 0.138 174.332 174.090 0.173 0.000 1.224 84 c CA -0.792 55.604 56.329 0.111 0.000 1.408 84 c CB 0.750 43.239 42.510 -0.036 0.000 2.089 84 c HN 0.566 nan 8.230 nan 0.000 0.456 85 R N 1.986 122.649 120.500 0.273 0.000 2.494 85 R HA 0.409 4.750 4.340 0.001 0.000 0.305 85 R C -0.240 176.226 176.300 0.277 0.000 0.959 85 R CA -0.197 56.054 56.100 0.252 0.000 0.864 85 R CB 0.843 31.224 30.300 0.135 0.000 1.159 85 R HN 0.843 nan 8.270 nan 0.000 0.446 86 E N 1.784 122.078 120.200 0.157 0.000 2.392 86 E HA 0.076 4.426 4.350 0.001 0.000 0.264 86 E C -0.677 175.858 176.600 -0.109 0.000 1.024 86 E CA 0.083 56.362 56.400 -0.202 0.000 0.903 86 E CB 0.835 30.417 29.700 -0.198 0.000 0.963 86 E HN 0.537 nan 8.360 nan 0.000 0.432 87 T N 2.436 116.889 114.554 -0.167 0.000 2.899 87 T HA 0.216 4.566 4.350 0.001 0.000 0.284 87 T C 1.157 175.813 174.700 -0.075 0.000 1.004 87 T CA -0.028 62.020 62.100 -0.086 0.000 1.043 87 T CB 1.371 70.191 68.868 -0.080 0.000 1.013 87 T HN 0.696 nan 8.240 nan 0.000 0.518 88 G N 0.598 109.374 108.800 -0.041 0.000 2.470 88 G HA2 -0.136 3.825 3.960 0.001 0.000 0.220 88 G HA3 -0.136 3.825 3.960 0.001 0.000 0.220 88 G C 1.414 176.293 174.900 -0.035 0.000 1.121 88 G CA 0.402 45.484 45.100 -0.030 0.000 0.766 88 G HN 0.623 nan 8.290 nan 0.000 0.553 89 S N -0.269 115.404 115.700 -0.045 0.000 2.593 89 S HA 0.199 4.670 4.470 0.001 0.000 0.217 89 S C 1.230 175.795 174.600 -0.058 0.000 0.966 89 S CA -0.237 57.938 58.200 -0.042 0.000 0.914 89 S CB 0.161 63.339 63.200 -0.036 0.000 0.776 89 S HN 0.288 nan 8.310 nan 0.000 0.523 90 S N 2.579 118.227 115.700 -0.086 0.000 2.525 90 S HA 0.169 4.639 4.470 0.001 0.000 0.285 90 S C -0.222 174.348 174.600 -0.051 0.000 1.283 90 S CA -0.126 58.006 58.200 -0.114 0.000 1.072 90 S CB 0.114 63.199 63.200 -0.191 0.000 0.867 90 S HN 0.422 nan 8.310 nan 0.000 0.492 91 K N 5.158 125.538 120.400 -0.034 0.000 2.640 91 K HA 0.193 4.513 4.320 0.001 0.000 0.245 91 K C -1.179 175.450 176.600 0.048 0.000 0.962 91 K CA -0.759 55.534 56.287 0.011 0.000 0.896 91 K CB 0.591 33.092 32.500 0.001 0.000 1.147 91 K HN 0.670 nan 8.250 nan 0.000 0.445 92 Y N 6.007 126.292 120.300 -0.025 0.000 2.895 92 Y HA -0.024 4.527 4.550 0.001 0.000 0.334 92 Y C -1.531 174.364 175.900 -0.008 0.000 1.261 92 Y CA -0.426 57.667 58.100 -0.012 0.000 1.560 92 Y CB 0.906 39.364 38.460 -0.004 0.000 1.253 92 Y HN 0.576 nan 8.280 nan 0.000 0.582 93 P HA 0.028 nan 4.420 nan 0.000 0.261 93 P C -0.786 176.304 177.300 -0.350 0.000 1.268 93 P CA 0.357 62.892 63.100 -0.940 0.000 0.833 93 P CB 0.348 31.402 31.700 -1.076 0.000 1.231 94 N N 0.850 119.432 118.700 -0.197 0.000 3.124 94 N HA 0.073 4.813 4.740 0.001 0.000 0.284 94 N C -0.136 175.332 175.510 -0.071 0.000 1.209 94 N CA 0.002 52.990 53.050 -0.103 0.000 1.149 94 N CB -0.407 38.033 38.487 -0.078 0.000 1.434 94 N HN 0.140 nan 8.380 nan 0.000 0.529 95 c N 1.191 119.764 118.600 -0.044 0.000 2.637 95 c HA 0.522 5.093 4.570 0.001 0.000 0.418 95 c C 1.094 175.091 174.090 -0.154 0.000 1.319 95 c CA -0.775 55.514 56.329 -0.068 0.000 1.949 95 c CB -0.719 41.855 42.510 0.107 0.000 2.639 95 c HN 0.583 nan 8.230 nan 0.000 0.594 96 A N 3.372 125.967 122.820 -0.374 0.000 2.356 96 A HA 0.808 5.129 4.320 0.001 0.000 0.310 96 A C -1.335 175.898 177.584 -0.584 0.000 1.075 96 A CA -0.395 51.468 52.037 -0.291 0.000 0.746 96 A CB 0.617 19.535 19.000 -0.137 0.000 1.221 96 A HN 0.793 nan 8.150 nan 0.000 0.443 97 Y N 0.766 121.083 120.300 0.028 0.000 2.485 97 Y HA 0.631 5.181 4.550 0.000 0.000 0.345 97 Y C 0.245 176.172 175.900 0.045 0.000 0.998 97 Y CA -1.142 56.983 58.100 0.041 0.000 1.059 97 Y CB 1.843 40.338 38.460 0.059 0.000 1.234 97 Y HN 0.621 nan 8.280 nan 0.000 0.461 98 K N 1.062 121.587 120.400 0.208 0.000 2.227 98 K HA 0.419 4.739 4.320 0.001 0.000 0.280 98 K C -0.922 175.778 176.600 0.167 0.000 1.041 98 K CA -0.199 56.170 56.287 0.137 0.000 0.905 98 K CB 0.794 33.351 32.500 0.096 0.000 1.068 98 K HN 0.669 nan 8.250 nan 0.000 0.470 99 T N 4.006 118.647 114.554 0.144 0.000 2.767 99 T HA 0.370 4.720 4.350 0.001 0.000 0.284 99 T C -0.856 173.902 174.700 0.097 0.000 0.973 99 T CA -0.411 61.780 62.100 0.151 0.000 0.996 99 T CB 0.883 69.853 68.868 0.170 0.000 0.927 99 T HN 0.591 nan 8.240 nan 0.000 0.456 100 T N 3.935 118.544 114.554 0.093 0.000 2.864 100 T HA 0.360 4.710 4.350 0.001 0.000 0.299 100 T C -0.446 174.277 174.700 0.038 0.000 1.011 100 T CA -0.718 61.415 62.100 0.056 0.000 0.975 100 T CB 1.557 70.461 68.868 0.061 0.000 0.962 100 T HN 0.390 nan 8.240 nan 0.000 0.448 101 Q N 2.321 122.122 119.800 0.002 0.000 2.235 101 Q HA 0.777 5.117 4.340 0.001 0.000 0.250 101 Q C -0.917 175.080 176.000 -0.005 0.000 0.909 101 Q CA -0.321 55.466 55.803 -0.026 0.000 0.910 101 Q CB 1.098 29.783 28.738 -0.088 0.000 1.223 101 Q HN 0.906 nan 8.270 nan 0.000 0.432 102 A N 3.557 126.382 122.820 0.009 0.000 2.610 102 A HA 0.668 4.989 4.320 0.001 0.000 0.291 102 A C -1.559 176.037 177.584 0.020 0.000 1.086 102 A CA -0.962 51.085 52.037 0.017 0.000 0.677 102 A CB 1.342 20.363 19.000 0.035 0.000 1.278 102 A HN 0.820 nan 8.150 nan 0.000 0.414 103 N N 0.729 119.436 118.700 0.011 0.000 2.479 103 N HA 0.556 5.297 4.740 0.001 0.000 0.261 103 N C -0.823 174.681 175.510 -0.010 0.000 0.979 103 N CA -0.417 52.632 53.050 -0.003 0.000 0.930 103 N CB 1.561 40.037 38.487 -0.019 0.000 1.172 103 N HN 0.534 nan 8.380 nan 0.000 0.499 104 K N 0.695 121.091 120.400 -0.007 0.000 2.469 104 K HA 0.375 4.695 4.320 0.001 0.000 0.268 104 K C -1.205 175.362 176.600 -0.055 0.000 1.027 104 K CA -0.914 55.372 56.287 -0.002 0.000 0.893 104 K CB 1.447 33.999 32.500 0.087 0.000 1.460 104 K HN 0.482 nan 8.250 nan 0.000 0.449 105 H N 0.927 120.031 119.070 0.057 0.000 2.610 105 H HA 0.248 4.805 4.556 0.000 0.000 0.336 105 H C -0.096 175.250 175.328 0.029 0.000 1.087 105 H CA -0.225 55.847 56.048 0.041 0.000 1.405 105 H CB 0.371 30.149 29.762 0.028 0.000 1.460 105 H HN 0.343 nan 8.280 nan 0.000 0.538 106 I N 0.926 121.564 120.570 0.113 0.000 2.412 106 I HA 0.501 4.672 4.170 0.001 0.000 0.296 106 I C -0.798 175.239 176.117 -0.134 0.000 0.987 106 I CA -0.682 60.613 61.300 -0.009 0.000 1.180 106 I CB 1.491 39.536 38.000 0.075 0.000 1.340 106 I HN 0.409 nan 8.210 nan 0.000 0.455 107 I N 6.986 127.339 120.570 -0.362 0.000 2.389 107 I HA 0.500 4.671 4.170 0.001 0.000 0.288 107 I C -0.242 175.580 176.117 -0.492 0.000 0.999 107 I CA -0.912 60.196 61.300 -0.320 0.000 1.129 107 I CB 1.863 39.714 38.000 -0.249 0.000 1.288 107 I HN 0.589 nan 8.210 nan 0.000 0.444 108 V N 2.666 122.413 119.914 -0.278 0.000 3.074 108 V HA 0.932 5.053 4.120 0.001 0.000 0.314 108 V C -0.139 175.893 176.094 -0.105 0.000 1.117 108 V CA -0.785 61.369 62.300 -0.244 0.000 1.014 108 V CB 1.814 33.520 31.823 -0.193 0.000 1.057 108 V HN 0.746 nan 8.190 nan 0.000 0.438 109 A N 1.137 123.932 122.820 -0.042 0.000 2.292 109 A HA 0.776 5.096 4.320 0.001 0.000 0.319 109 A C -0.206 177.331 177.584 -0.078 0.000 1.206 109 A CA -0.358 51.700 52.037 0.036 0.000 0.835 109 A CB 0.483 19.584 19.000 0.169 0.000 1.164 109 A HN 1.150 nan 8.150 nan 0.000 0.505 110 c N 1.591 120.126 118.600 -0.109 0.000 2.456 110 c HA 0.848 5.418 4.570 0.001 0.000 0.325 110 c C 0.143 173.998 174.090 -0.391 0.000 1.217 110 c CA -0.493 55.545 56.329 -0.484 0.000 1.687 110 c CB 0.773 42.645 42.510 -1.063 0.000 2.270 110 c HN 0.963 nan 8.230 nan 0.000 0.499 111 E N 0.169 120.170 120.200 -0.332 0.000 2.430 111 E HA 0.608 4.958 4.350 0.001 0.000 0.279 111 E C -0.047 176.606 176.600 0.088 0.000 1.003 111 E CA -0.150 56.265 56.400 0.026 0.000 0.801 111 E CB 2.343 32.055 29.700 0.021 0.000 1.313 111 E HN 1.237 nan 8.360 nan 0.000 0.459 112 G N 1.820 110.739 108.800 0.200 0.000 2.615 112 G HA2 -0.223 3.737 3.960 0.001 0.000 0.218 112 G HA3 -0.223 3.737 3.960 0.001 0.000 0.218 112 G C -0.802 174.196 174.900 0.164 0.000 1.339 112 G CA -0.166 45.018 45.100 0.140 0.000 0.884 112 G HN 0.581 nan 8.290 nan 0.000 0.559 113 N N 0.870 119.622 118.700 0.087 0.000 2.599 113 N HA 0.431 5.171 4.740 0.001 0.000 0.283 113 N C -2.496 173.036 175.510 0.037 0.000 1.160 113 N CA -0.851 52.235 53.050 0.060 0.000 0.869 113 N CB 1.391 39.895 38.487 0.029 0.000 1.448 113 N HN 0.601 nan 8.380 nan 0.000 0.535 114 P HA 0.042 nan 4.420 nan 0.000 0.267 114 P C -1.027 176.321 177.300 0.080 0.000 1.200 114 P CA 0.084 63.210 63.100 0.043 0.000 0.772 114 P CB 0.319 32.030 31.700 0.017 0.000 0.855 115 Y N 3.105 123.364 120.300 -0.069 0.000 2.504 115 Y HA 0.380 4.931 4.550 0.001 0.000 0.351 115 Y C 0.115 175.941 175.900 -0.123 0.000 0.988 115 Y CA -0.583 57.464 58.100 -0.089 0.000 1.239 115 Y CB -0.123 38.275 38.460 -0.104 0.000 1.128 115 Y HN 0.252 nan 8.280 nan 0.000 0.525 116 V N 3.749 123.492 119.914 -0.285 0.000 3.158 116 V HA 0.757 4.877 4.120 0.001 0.000 0.311 116 V C -2.925 172.900 176.094 -0.448 0.000 1.181 116 V CA -3.380 58.725 62.300 -0.324 0.000 1.054 116 V CB 1.879 33.586 31.823 -0.193 0.000 1.085 116 V HN 0.476 nan 8.190 nan 0.000 0.446 117 P HA 0.251 nan 4.420 nan 0.000 0.266 117 P C 0.533 177.392 177.300 -0.736 0.000 1.215 117 P CA 0.338 62.995 63.100 -0.737 0.000 0.763 117 P CB 0.858 31.839 31.700 -1.200 0.000 0.806 118 V N 0.310 120.002 119.914 -0.370 0.000 3.572 118 V HA 0.315 4.436 4.120 0.001 0.000 0.260 118 V C 0.284 176.538 176.094 0.267 0.000 1.324 118 V CA 0.549 62.821 62.300 -0.046 0.000 1.068 118 V CB -0.723 31.094 31.823 -0.011 0.000 0.837 118 V HN 0.497 nan 8.190 nan 0.000 0.450 119 H N -0.211 118.935 119.070 0.127 0.000 2.865 119 H HA 0.586 5.143 4.556 0.001 0.000 0.362 119 H C -1.732 173.731 175.328 0.226 0.000 1.114 119 H CA -1.375 54.812 56.048 0.231 0.000 1.208 119 H CB 1.864 31.680 29.762 0.091 0.000 1.727 119 H HN 0.151 nan 8.280 nan 0.000 0.534 120 F N 4.623 124.312 119.950 -0.434 0.000 2.404 120 F HA 0.215 4.742 4.527 0.000 0.000 0.358 120 F C 0.525 175.818 175.800 -0.845 0.000 1.120 120 F CA -0.159 57.477 58.000 -0.606 0.000 1.144 120 F CB 0.838 39.178 39.000 -1.100 0.000 1.133 120 F HN 0.785 nan 8.300 nan 0.000 0.495 121 D N 3.678 123.470 120.400 -1.015 0.000 2.269 121 D HA 0.374 5.015 4.640 0.001 0.000 0.220 121 D C -0.194 175.929 176.300 -0.294 0.000 0.962 121 D CA 1.175 54.838 54.000 -0.562 0.000 0.884 121 D CB 0.459 41.074 40.800 -0.308 0.000 1.023 121 D HN 0.602 nan 8.370 nan 0.000 0.484 122 A N -1.142 121.392 122.820 -0.477 0.000 2.540 122 A HA 0.584 4.904 4.320 0.001 0.000 0.291 122 A C -1.454 176.054 177.584 -0.128 0.000 1.083 122 A CA -0.258 51.702 52.037 -0.128 0.000 0.650 122 A CB 0.846 19.797 19.000 -0.081 0.000 1.292 122 A HN 0.194 nan 8.150 nan 0.000 0.435 123 S N -0.374 115.387 115.700 0.102 0.000 2.521 123 S HA 0.842 5.312 4.470 0.001 0.000 0.295 123 S C -0.244 174.414 174.600 0.096 0.000 1.098 123 S CA 0.017 58.304 58.200 0.146 0.000 0.999 123 S CB 0.959 64.317 63.200 0.264 0.000 1.034 123 S HN 2.155 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.977 119.914 0.105 0.000 2.409 124 V HA 0.000 4.120 4.120 0.001 0.000 0.244 124 V CA 0.000 62.359 62.300 0.098 0.000 1.235 124 V CB 0.000 31.845 31.823 0.037 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556