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 3dh6_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFAHES 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 0.000 176.603 176.600 0.005 0.000 0.988 1 K CA 0.000 56.290 56.287 0.006 0.000 0.838 1 K CB 0.000 32.504 32.500 0.007 0.000 1.064 2 E N 2.189 122.392 120.200 0.005 0.000 2.344 2 E HA 0.067 4.421 4.350 0.006 0.000 0.270 2 E C -0.390 176.213 176.600 0.005 0.000 1.021 2 E CA -0.156 56.247 56.400 0.004 0.000 0.887 2 E CB 0.732 30.434 29.700 0.002 0.000 0.997 2 E HN 0.535 nan 8.360 nan 0.000 0.429 3 T N 1.361 115.918 114.554 0.005 0.000 2.898 3 T HA 0.241 4.595 4.350 0.006 0.000 0.301 3 T C 1.174 175.873 174.700 -0.002 0.000 1.049 3 T CA -0.181 61.921 62.100 0.002 0.000 1.095 3 T CB 1.575 70.445 68.868 0.003 0.000 0.976 3 T HN 0.499 nan 8.240 nan 0.000 0.539 4 A N 1.636 124.446 122.820 -0.016 0.000 2.019 4 A HA 0.207 4.530 4.320 0.006 0.000 0.219 4 A C 2.531 180.091 177.584 -0.041 0.000 1.164 4 A CA 1.488 53.496 52.037 -0.048 0.000 0.644 4 A CB -1.296 17.657 19.000 -0.079 0.000 0.805 4 A HN 1.172 nan 8.150 nan 0.000 0.449 5 A N -0.318 122.490 122.820 -0.021 0.000 1.898 5 A HA 0.312 4.636 4.320 0.006 0.000 0.214 5 A C 2.424 180.053 177.584 0.075 0.000 1.183 5 A CA 1.586 53.626 52.037 0.005 0.000 0.622 5 A CB -0.821 18.172 19.000 -0.013 0.000 0.824 5 A HN 0.961 nan 8.150 nan 0.000 0.444 6 A N -0.436 122.411 122.820 0.046 0.000 2.014 6 A HA -0.042 4.282 4.320 0.006 0.000 0.218 6 A C 2.063 179.672 177.584 0.042 0.000 1.163 6 A CA 1.659 53.724 52.037 0.046 0.000 0.652 6 A CB -0.344 18.669 19.000 0.022 0.000 0.808 6 A HN 0.511 nan 8.150 nan 0.000 0.449 7 K N -1.272 119.154 120.400 0.042 0.000 2.097 7 K HA -0.122 4.202 4.320 0.006 0.000 0.205 7 K C 1.725 178.354 176.600 0.049 0.000 1.050 7 K CA 1.490 57.792 56.287 0.024 0.000 0.938 7 K CB -0.289 32.222 32.500 0.018 0.000 0.718 7 K HN 0.445 nan 8.250 nan 0.000 0.442 8 F N 2.052 121.992 119.950 -0.017 0.000 2.186 8 F HA -0.130 4.401 4.527 0.006 0.000 0.299 8 F C 1.762 177.597 175.800 0.057 0.000 1.090 8 F CA 1.541 59.588 58.000 0.079 0.000 1.307 8 F CB 0.120 39.147 39.000 0.045 0.000 1.019 8 F HN 0.099 nan 8.300 nan 0.000 0.489 9 E N -0.102 120.153 120.200 0.091 0.000 2.106 9 E HA -0.231 4.123 4.350 0.006 0.000 0.192 9 E C 2.263 178.809 176.600 -0.089 0.000 0.984 9 E CA 1.000 57.401 56.400 0.002 0.000 0.806 9 E CB -0.220 29.526 29.700 0.077 0.000 0.750 9 E HN 0.384 nan 8.360 nan 0.000 0.458 10 R N 0.753 121.200 120.500 -0.088 0.000 2.090 10 R HA -0.111 4.233 4.340 0.006 0.000 0.228 10 R C 2.038 178.228 176.300 -0.183 0.000 1.110 10 R CA 1.272 57.315 56.100 -0.095 0.000 0.973 10 R CB 0.175 30.433 30.300 -0.069 0.000 0.869 10 R HN 0.178 nan 8.270 nan 0.000 0.440 11 Q N -1.527 118.042 119.800 -0.384 0.000 2.250 11 Q HA -0.023 4.321 4.340 0.006 0.000 0.200 11 Q C 0.688 175.979 176.000 -1.182 0.000 0.941 11 Q CA 0.723 56.067 55.803 -0.765 0.000 0.872 11 Q CB 0.569 28.742 28.738 -0.941 0.000 0.965 11 Q HN 0.530 nan 8.270 nan 0.000 0.480 12 H N -1.712 116.960 119.070 -0.663 0.000 2.923 12 H HA 0.289 4.848 4.556 0.007 0.000 0.268 12 H C -0.207 174.831 175.328 -0.483 0.000 1.148 12 H CA 0.010 55.575 56.048 -0.804 0.000 1.146 12 H CB 0.906 29.998 29.762 -1.117 0.000 1.607 12 H HN 0.091 nan 8.280 nan 0.000 0.566 13 M N 1.213 120.711 119.600 -0.171 0.000 2.243 13 M HA 0.250 4.734 4.480 0.006 0.000 0.324 13 M C -0.781 175.543 176.300 0.040 0.000 1.031 13 M CA -0.449 54.823 55.300 -0.046 0.000 0.949 13 M CB 2.082 34.661 32.600 -0.036 0.000 1.615 13 M HN -0.031 nan 8.290 nan 0.000 0.430 14 D N 0.885 121.285 120.400 0.001 0.000 2.472 14 D HA 0.330 4.974 4.640 0.006 0.000 0.248 14 D C -0.093 176.218 176.300 0.018 0.000 1.271 14 D CA 0.048 54.037 54.000 -0.019 0.000 0.888 14 D CB 0.909 41.658 40.800 -0.084 0.000 1.337 14 D HN 0.418 nan 8.370 nan 0.000 0.526 15 S N -0.238 115.484 115.700 0.037 0.000 2.558 15 S HA -0.061 4.413 4.470 0.006 0.000 0.217 15 S C 1.986 176.624 174.600 0.063 0.000 0.975 15 S CA 0.560 58.795 58.200 0.058 0.000 0.912 15 S CB 0.160 63.388 63.200 0.047 0.000 0.776 15 S HN 0.557 nan 8.310 nan 0.000 0.526 16 S N 0.819 116.554 115.700 0.058 0.000 2.402 16 S HA -0.019 4.455 4.470 0.006 0.000 0.229 16 S C 0.995 175.631 174.600 0.059 0.000 1.021 16 S CA 0.786 59.014 58.200 0.047 0.000 0.974 16 S CB -0.313 62.905 63.200 0.030 0.000 0.800 16 S HN 0.375 nan 8.310 nan 0.000 0.484 17 T N 0.541 115.158 114.554 0.105 0.000 2.908 17 T HA 0.526 4.880 4.350 0.006 0.000 0.290 17 T C 1.077 175.815 174.700 0.063 0.000 1.034 17 T CA -0.123 62.021 62.100 0.072 0.000 1.010 17 T CB 1.861 70.765 68.868 0.059 0.000 1.068 17 T HN 0.285 nan 8.240 nan 0.000 0.481 18 S N 2.252 117.924 115.700 -0.047 0.000 2.414 18 S HA 0.484 4.957 4.470 0.006 0.000 0.227 18 S C 0.825 175.252 174.600 -0.289 0.000 1.022 18 S CA 0.333 58.482 58.200 -0.084 0.000 0.958 18 S CB -0.164 62.994 63.200 -0.069 0.000 0.797 18 S HN 1.142 nan 8.310 nan 0.000 0.493 19 A N 0.193 122.722 122.820 -0.485 0.000 2.581 19 A HA 0.804 5.128 4.320 0.006 0.000 0.290 19 A C -0.867 176.249 177.584 -0.780 0.000 1.119 19 A CA -0.535 51.027 52.037 -0.791 0.000 0.670 19 A CB 0.324 19.083 19.000 -0.402 0.000 1.280 19 A HN 0.953 nan 8.150 nan 0.000 0.425 20 A N 0.790 123.134 122.820 -0.793 0.000 2.438 20 A HA 0.479 4.803 4.320 0.006 0.000 0.280 20 A C 1.311 178.701 177.584 -0.323 0.000 1.160 20 A CA 0.472 52.078 52.037 -0.718 0.000 0.821 20 A CB -0.529 18.082 19.000 -0.648 0.000 1.101 20 A HN 1.942 nan 8.150 nan 0.000 0.515 21 S N 2.085 117.668 115.700 -0.195 0.000 2.406 21 S HA 0.040 4.514 4.470 0.006 0.000 0.228 21 S C 0.954 175.530 174.600 -0.040 0.000 1.020 21 S CA 0.852 58.999 58.200 -0.089 0.000 0.965 21 S CB -0.459 62.718 63.200 -0.039 0.000 0.798 21 S HN 1.524 nan 8.310 nan 0.000 0.488 22 S N 0.433 116.134 115.700 0.003 0.000 2.720 22 S HA 0.578 5.052 4.470 0.006 0.000 0.287 22 S C 0.688 175.324 174.600 0.061 0.000 1.168 22 S CA -0.122 58.095 58.200 0.028 0.000 0.832 22 S CB 1.218 64.440 63.200 0.037 0.000 1.166 22 S HN 0.372 nan 8.310 nan 0.000 0.493 23 S N 0.086 115.819 115.700 0.055 0.000 2.481 23 S HA -0.018 4.455 4.470 0.006 0.000 0.231 23 S C 0.700 175.357 174.600 0.096 0.000 0.996 23 S CA 0.841 59.084 58.200 0.072 0.000 0.942 23 S CB -1.024 62.207 63.200 0.051 0.000 0.768 23 S HN 0.738 nan 8.310 nan 0.000 0.520 24 N N 0.031 118.782 118.700 0.085 0.000 2.322 24 N HA 0.188 4.931 4.740 0.006 0.000 0.194 24 N C 0.886 176.437 175.510 0.067 0.000 1.126 24 N CA 0.019 53.110 53.050 0.069 0.000 0.845 24 N CB -0.183 38.327 38.487 0.038 0.000 0.976 24 N HN 0.500 nan 8.380 nan 0.000 0.475 25 Y N 0.734 121.022 120.300 -0.021 0.000 2.128 25 Y HA -0.318 4.236 4.550 0.007 0.000 0.284 25 Y C 1.996 177.840 175.900 -0.093 0.000 1.154 25 Y CA 1.478 59.543 58.100 -0.058 0.000 1.149 25 Y CB -0.394 38.038 38.460 -0.047 0.000 0.976 25 Y HN 0.107 nan 8.280 nan 0.000 0.505 26 c N 0.911 119.491 118.600 -0.034 0.000 2.446 26 c HA -0.149 4.424 4.570 0.006 0.000 0.277 26 c C 2.469 176.444 174.090 -0.192 0.000 1.275 26 c CA 1.199 57.440 56.329 -0.147 0.000 1.727 26 c CB -1.317 41.242 42.510 0.081 0.000 2.010 26 c HN 0.633 nan 8.230 nan 0.000 0.486 27 N N 0.758 119.449 118.700 -0.015 0.000 2.205 27 N HA -0.145 4.598 4.740 0.006 0.000 0.186 27 N C 1.742 177.215 175.510 -0.061 0.000 1.015 27 N CA 1.307 54.386 53.050 0.049 0.000 0.862 27 N CB -0.395 38.145 38.487 0.088 0.000 0.986 27 N HN 0.683 nan 8.380 nan 0.000 0.429 28 Q N -0.714 118.994 119.800 -0.154 0.000 2.123 28 Q HA 0.164 4.508 4.340 0.006 0.000 0.196 28 Q C 1.803 177.631 176.000 -0.286 0.000 0.958 28 Q CA 0.661 56.351 55.803 -0.188 0.000 0.841 28 Q CB 0.104 28.732 28.738 -0.184 0.000 0.915 28 Q HN 0.226 nan 8.270 nan 0.000 0.455 29 M N -0.249 119.056 119.600 -0.492 0.000 2.236 29 M HA -0.009 4.475 4.480 0.006 0.000 0.266 29 M C 1.877 177.980 176.300 -0.329 0.000 1.070 29 M CA 1.123 56.047 55.300 -0.627 0.000 1.137 29 M CB -0.337 31.460 32.600 -1.338 0.000 1.378 29 M HN 0.297 nan 8.290 nan 0.000 0.426 30 M N -0.495 118.945 119.600 -0.267 0.000 2.296 30 M HA -0.135 4.349 4.480 0.006 0.000 0.265 30 M C 1.959 178.204 176.300 -0.091 0.000 1.064 30 M CA 1.272 56.459 55.300 -0.189 0.000 1.109 30 M CB -1.016 31.272 32.600 -0.520 0.000 1.396 30 M HN 0.252 nan 8.290 nan 0.000 0.430 31 K N -0.367 119.983 120.400 -0.085 0.000 2.166 31 K HA 0.021 4.344 4.320 0.006 0.000 0.201 31 K C 1.977 178.546 176.600 -0.052 0.000 1.052 31 K CA 0.833 57.098 56.287 -0.036 0.000 0.969 31 K CB 0.348 32.833 32.500 -0.025 0.000 0.761 31 K HN 0.108 nan 8.250 nan 0.000 0.459 32 S N 0.764 116.408 115.700 -0.094 0.000 2.406 32 S HA 0.024 4.497 4.470 0.006 0.000 0.228 32 S C 1.342 175.900 174.600 -0.070 0.000 1.020 32 S CA 0.713 58.859 58.200 -0.091 0.000 0.965 32 S CB 0.041 63.160 63.200 -0.135 0.000 0.798 32 S HN 0.225 nan 8.310 nan 0.000 0.488 33 R N 1.805 122.268 120.500 -0.062 0.000 2.391 33 R HA 0.245 4.589 4.340 0.006 0.000 0.249 33 R C -0.271 176.011 176.300 -0.030 0.000 0.957 33 R CA -0.143 55.938 56.100 -0.031 0.000 1.093 33 R CB -0.896 29.422 30.300 0.030 0.000 1.156 33 R HN 0.301 nan 8.270 nan 0.000 0.526 34 N N 0.741 119.427 118.700 -0.024 0.000 2.740 34 N HA -0.191 4.553 4.740 0.006 0.000 0.248 34 N C 0.217 175.723 175.510 -0.006 0.000 1.062 34 N CA 0.581 53.626 53.050 -0.008 0.000 0.704 34 N CB -1.484 36.998 38.487 -0.009 0.000 0.968 34 N HN 0.313 nan 8.380 nan 0.000 0.547 35 L N -0.668 120.550 121.223 -0.009 0.000 2.640 35 L HA 0.116 4.460 4.340 0.006 0.000 0.230 35 L C 1.327 178.230 176.870 0.055 0.000 1.123 35 L CA 0.912 55.747 54.840 -0.009 0.000 0.900 35 L CB 0.271 42.292 42.059 -0.063 0.000 1.146 35 L HN 0.286 nan 8.230 nan 0.000 0.484 36 T N -5.738 108.869 114.554 0.089 0.000 3.339 36 T HA 0.197 4.551 4.350 0.006 0.000 0.292 36 T C 1.243 176.071 174.700 0.213 0.000 1.012 36 T CA -0.548 61.659 62.100 0.178 0.000 0.937 36 T CB 0.319 69.310 68.868 0.204 0.000 1.164 36 T HN -0.125 nan 8.240 nan 0.000 0.509 37 K N 1.971 122.453 120.400 0.137 0.000 1.973 37 K HA -0.013 4.311 4.320 0.006 0.000 0.210 37 K C 0.982 177.706 176.600 0.206 0.000 1.045 37 K CA 1.561 57.930 56.287 0.137 0.000 0.937 37 K CB -0.085 32.452 32.500 0.061 0.000 0.721 37 K HN 0.391 nan 8.250 nan 0.000 0.438 38 D N -0.987 119.431 120.400 0.031 0.000 2.454 38 D HA 0.032 4.676 4.640 0.006 0.000 0.214 38 D C 0.278 176.169 176.300 -0.682 0.000 1.088 38 D CA 0.099 53.974 54.000 -0.209 0.000 0.855 38 D CB 1.217 41.939 40.800 -0.129 0.000 1.025 38 D HN 0.028 nan 8.370 nan 0.000 0.502 39 R N 0.511 120.804 120.500 -0.345 0.000 2.566 39 R HA 0.290 4.634 4.340 0.006 0.000 0.271 39 R C -1.438 174.863 176.300 0.003 0.000 1.071 39 R CA -0.510 55.418 56.100 -0.286 0.000 0.915 39 R CB 1.386 31.575 30.300 -0.184 0.000 1.228 39 R HN -0.112 nan 8.270 nan 0.000 0.449 40 c N 3.836 122.500 118.600 0.106 0.000 2.619 40 c HA 0.178 4.751 4.570 0.006 0.000 0.389 40 c C 0.767 174.956 174.090 0.165 0.000 1.314 40 c CA -0.460 55.989 56.329 0.200 0.000 1.678 40 c CB -0.646 41.956 42.510 0.154 0.000 2.398 40 c HN 0.610 nan 8.230 nan 0.000 0.582 41 K N 5.833 126.352 120.400 0.198 0.000 2.402 41 K HA 0.071 4.395 4.320 0.006 0.000 0.285 41 K C -0.990 175.741 176.600 0.218 0.000 1.054 41 K CA -0.911 55.459 56.287 0.137 0.000 1.001 41 K CB 0.844 33.379 32.500 0.057 0.000 0.946 41 K HN 0.442 nan 8.250 nan 0.000 0.473 42 P HA -0.142 nan 4.420 nan 0.000 0.215 42 P C -0.103 177.302 177.300 0.174 0.000 1.157 42 P CA 0.899 64.079 63.100 0.134 0.000 0.868 42 P CB 0.220 31.964 31.700 0.072 0.000 0.788 43 V N 0.078 120.064 119.914 0.120 0.000 2.577 43 V HA 0.480 4.604 4.120 0.006 0.000 0.303 43 V C -0.610 175.504 176.094 0.033 0.000 1.042 43 V CA -0.552 61.806 62.300 0.096 0.000 0.872 43 V CB 1.403 33.277 31.823 0.086 0.000 0.998 43 V HN 0.050 nan 8.190 nan 0.000 0.423 44 N N 1.770 120.449 118.700 -0.035 0.000 2.308 44 N HA 0.648 5.392 4.740 0.006 0.000 0.283 44 N C -1.207 174.134 175.510 -0.282 0.000 1.105 44 N CA -0.269 52.661 53.050 -0.201 0.000 0.840 44 N CB 2.479 40.738 38.487 -0.380 0.000 1.633 44 N HN 0.612 nan 8.380 nan 0.000 0.476 45 T N 2.418 116.729 114.554 -0.406 0.000 2.812 45 T HA 0.494 4.848 4.350 0.006 0.000 0.282 45 T C -0.959 173.349 174.700 -0.654 0.000 0.990 45 T CA -0.249 61.566 62.100 -0.475 0.000 0.960 45 T CB 0.162 68.632 68.868 -0.663 0.000 0.948 45 T HN 0.239 nan 8.240 nan 0.000 0.438 46 F N 1.849 121.642 119.950 -0.262 0.000 2.421 46 F HA 0.659 5.189 4.527 0.005 0.000 0.337 46 F C 0.665 176.247 175.800 -0.362 0.000 1.105 46 F CA -0.958 56.863 58.000 -0.298 0.000 1.049 46 F CB 1.135 40.017 39.000 -0.197 0.000 1.139 46 F HN 0.615 nan 8.300 nan 0.000 0.479 47 A N 2.427 125.155 122.820 -0.152 0.000 2.292 47 A HA 0.419 4.743 4.320 0.006 0.000 0.319 47 A C -0.279 177.187 177.584 -0.196 0.000 1.206 47 A CA -0.554 51.418 52.037 -0.108 0.000 0.835 47 A CB 0.193 19.215 19.000 0.037 0.000 1.164 47 A HN 0.864 nan 8.150 nan 0.000 0.505 48 H N 1.955 121.066 119.070 0.067 0.000 2.577 48 H HA 0.218 4.777 4.556 0.006 0.000 0.306 48 H C -0.389 174.963 175.328 0.039 0.000 1.109 48 H CA 0.061 56.132 56.048 0.038 0.000 1.063 48 H CB 0.274 30.031 29.762 -0.008 0.000 1.535 48 H HN 0.645 nan 8.280 nan 0.000 0.532 49 E N 0.941 121.210 120.200 0.115 0.000 2.339 49 E HA 0.220 4.574 4.350 0.006 0.000 0.262 49 E C 0.182 176.830 176.600 0.079 0.000 0.934 49 E CA -0.736 55.722 56.400 0.096 0.000 0.802 49 E CB 1.882 31.640 29.700 0.096 0.000 1.275 49 E HN 0.236 nan 8.360 nan 0.000 0.427 50 S N 0.197 115.939 115.700 0.069 0.000 2.573 50 S HA 0.004 4.477 4.470 0.006 0.000 0.277 50 S C 1.196 175.837 174.600 0.068 0.000 1.346 50 S CA -0.519 57.717 58.200 0.060 0.000 1.034 50 S CB 0.568 63.798 63.200 0.049 0.000 0.879 50 S HN 0.517 nan 8.310 nan 0.000 0.528 51 L N 2.269 123.531 121.223 0.064 0.000 2.079 51 L HA -0.004 4.340 4.340 0.006 0.000 0.210 51 L C 2.565 179.475 176.870 0.067 0.000 1.081 51 L CA 2.317 57.203 54.840 0.076 0.000 0.752 51 L CB -1.385 40.712 42.059 0.065 0.000 0.896 51 L HN 0.960 nan 8.230 nan 0.000 0.433 52 A N -1.110 121.741 122.820 0.050 0.000 1.969 52 A HA -0.192 4.132 4.320 0.006 0.000 0.218 52 A C 1.931 179.538 177.584 0.038 0.000 1.169 52 A CA 1.788 53.848 52.037 0.038 0.000 0.635 52 A CB -0.665 18.355 19.000 0.032 0.000 0.810 52 A HN 0.493 nan 8.150 nan 0.000 0.445 53 D N -0.534 119.896 120.400 0.050 0.000 2.149 53 D HA -0.054 4.590 4.640 0.006 0.000 0.201 53 D C 1.941 178.274 176.300 0.055 0.000 0.972 53 D CA 1.217 55.248 54.000 0.052 0.000 0.835 53 D CB -0.175 40.662 40.800 0.061 0.000 0.966 53 D HN 0.228 nan 8.370 nan 0.000 0.476 54 V N 0.456 120.419 119.914 0.083 0.000 2.591 54 V HA -0.151 3.973 4.120 0.006 0.000 0.249 54 V C 2.187 178.313 176.094 0.052 0.000 1.053 54 V CA 1.244 63.612 62.300 0.114 0.000 1.068 54 V CB -0.425 31.529 31.823 0.218 0.000 0.689 54 V HN 0.161 nan 8.190 nan 0.000 0.462 55 Q N -0.037 119.781 119.800 0.031 0.000 2.297 55 Q HA -0.008 4.336 4.340 0.006 0.000 0.204 55 Q C 2.301 178.265 176.000 -0.060 0.000 0.962 55 Q CA 1.279 57.064 55.803 -0.030 0.000 0.879 55 Q CB -0.256 28.477 28.738 -0.007 0.000 0.947 55 Q HN 0.666 nan 8.270 nan 0.000 0.462 56 A N 0.149 122.949 122.820 -0.035 0.000 2.119 56 A HA -0.065 4.259 4.320 0.006 0.000 0.217 56 A C 2.152 179.672 177.584 -0.107 0.000 1.153 56 A CA 0.640 52.647 52.037 -0.050 0.000 0.692 56 A CB -0.232 18.762 19.000 -0.011 0.000 0.799 56 A HN 0.192 nan 8.150 nan 0.000 0.458 57 V N -0.770 119.076 119.914 -0.112 0.000 2.490 57 V HA -0.314 3.809 4.120 0.006 0.000 0.250 57 V C 2.426 178.365 176.094 -0.258 0.000 1.061 57 V CA 1.895 64.101 62.300 -0.157 0.000 1.064 57 V CB -1.249 30.524 31.823 -0.083 0.000 0.670 57 V HN 0.709 nan 8.190 nan 0.000 0.461 58 c N 0.871 119.276 118.600 -0.325 0.000 2.422 58 c HA -0.067 4.507 4.570 0.006 0.000 0.286 58 c C 2.528 176.113 174.090 -0.842 0.000 1.412 58 c CA 1.192 57.145 56.329 -0.627 0.000 1.786 58 c CB -1.391 40.885 42.510 -0.390 0.000 1.835 58 c HN 0.723 nan 8.230 nan 0.000 0.533 59 S N -1.110 114.338 115.700 -0.419 0.000 2.574 59 S HA 0.247 4.721 4.470 0.006 0.000 0.242 59 S C 0.297 174.798 174.600 -0.165 0.000 0.982 59 S CA -0.374 57.666 58.200 -0.267 0.000 0.977 59 S CB -0.067 63.061 63.200 -0.120 0.000 0.814 59 S HN 0.717 nan 8.310 nan 0.000 0.464 60 Q N 0.901 120.556 119.800 -0.242 0.000 3.058 60 Q HA 0.436 4.780 4.340 0.006 0.000 0.200 60 Q C -0.666 175.322 176.000 -0.020 0.000 1.157 60 Q CA -1.017 54.576 55.803 -0.350 0.000 0.438 60 Q CB 0.179 28.369 28.738 -0.912 0.000 5.373 60 Q HN 0.143 nan 8.270 nan 0.000 0.311 61 K N 2.347 122.655 120.400 -0.153 0.000 2.378 61 K HA 0.020 4.344 4.320 0.006 0.000 0.288 61 K C -0.530 176.141 176.600 0.117 0.000 1.057 61 K CA 0.286 56.653 56.287 0.134 0.000 0.971 61 K CB -0.134 32.464 32.500 0.163 0.000 0.975 61 K HN 0.371 nan 8.250 nan 0.000 0.475 62 N N 4.234 122.977 118.700 0.071 0.000 2.420 62 N HA 0.155 4.898 4.740 0.006 0.000 0.262 62 N C -0.755 174.633 175.510 -0.203 0.000 1.144 62 N CA -0.352 52.557 53.050 -0.236 0.000 0.952 62 N CB 0.518 38.896 38.487 -0.181 0.000 1.081 62 N HN 0.351 nan 8.380 nan 0.000 0.480 63 V N 0.565 120.314 119.914 -0.275 0.000 3.074 63 V HA 0.829 4.953 4.120 0.006 0.000 0.314 63 V C -0.032 175.949 176.094 -0.189 0.000 1.117 63 V CA -1.244 60.951 62.300 -0.175 0.000 1.014 63 V CB 1.080 32.829 31.823 -0.124 0.000 1.057 63 V HN 0.632 nan 8.190 nan 0.000 0.438 64 A N 0.552 123.295 122.820 -0.128 0.000 2.354 64 A HA 0.618 4.942 4.320 0.006 0.000 0.269 64 A C 0.379 177.901 177.584 -0.104 0.000 1.109 64 A CA -0.226 51.745 52.037 -0.111 0.000 0.800 64 A CB 0.057 19.010 19.000 -0.079 0.000 1.045 64 A HN 1.132 nan 8.150 nan 0.000 0.489 65 c N 1.134 119.675 118.600 -0.099 0.000 2.563 65 c HA 0.216 4.790 4.570 0.006 0.000 0.358 65 c C 2.047 176.095 174.090 -0.070 0.000 1.336 65 c CA -0.497 55.778 56.329 -0.089 0.000 2.454 65 c CB 0.252 42.710 42.510 -0.088 0.000 2.448 65 c HN 1.023 nan 8.230 nan 0.000 0.670 66 K N 1.239 121.601 120.400 -0.063 0.000 2.148 66 K HA -0.132 4.192 4.320 0.006 0.000 0.204 66 K C 1.645 178.219 176.600 -0.043 0.000 1.050 66 K CA 1.658 57.917 56.287 -0.047 0.000 0.942 66 K CB -0.132 32.346 32.500 -0.037 0.000 0.724 66 K HN 0.737 nan 8.250 nan 0.000 0.446 67 N N -0.551 118.117 118.700 -0.053 0.000 2.376 67 N HA -0.047 4.697 4.740 0.006 0.000 0.177 67 N C 1.170 176.654 175.510 -0.043 0.000 1.024 67 N CA 1.481 54.502 53.050 -0.049 0.000 0.893 67 N CB 0.353 38.804 38.487 -0.061 0.000 0.980 67 N HN 0.226 nan 8.380 nan 0.000 0.439 68 G N -1.069 107.702 108.800 -0.048 0.000 2.273 68 G HA2 -0.178 3.786 3.960 0.006 0.000 0.162 68 G HA3 -0.178 3.786 3.960 0.006 0.000 0.162 68 G C -0.401 174.471 174.900 -0.047 0.000 1.006 68 G CA -0.356 44.718 45.100 -0.043 0.000 0.704 68 G HN 0.363 nan 8.290 nan 0.000 0.487 69 Q N 0.463 120.231 119.800 -0.053 0.000 2.368 69 Q HA 0.484 4.827 4.340 0.006 0.000 0.237 69 Q C 1.288 177.247 176.000 -0.068 0.000 0.987 69 Q CA 0.694 56.466 55.803 -0.051 0.000 0.896 69 Q CB 0.805 29.515 28.738 -0.047 0.000 1.241 69 Q HN 0.357 nan 8.270 nan 0.000 0.485 70 T N -2.594 111.921 114.554 -0.064 0.000 3.176 70 T HA 0.045 4.398 4.350 0.006 0.000 0.263 70 T C 0.522 175.142 174.700 -0.133 0.000 1.021 70 T CA -0.329 61.713 62.100 -0.097 0.000 0.905 70 T CB -0.106 68.719 68.868 -0.070 0.000 1.057 70 T HN 0.596 nan 8.240 nan 0.000 0.558 71 N N 0.119 118.764 118.700 -0.091 0.000 2.235 71 N HA 0.105 4.849 4.740 0.006 0.000 0.209 71 N C -0.110 175.324 175.510 -0.127 0.000 1.122 71 N CA -0.434 52.596 53.050 -0.034 0.000 0.845 71 N CB -0.710 37.832 38.487 0.091 0.000 1.004 71 N HN 0.309 nan 8.380 nan 0.000 0.499 72 c N 0.895 119.342 118.600 -0.254 0.000 2.534 72 c HA 0.455 5.029 4.570 0.006 0.000 0.385 72 c C -0.530 173.285 174.090 -0.458 0.000 1.264 72 c CA -0.250 55.941 56.329 -0.229 0.000 2.342 72 c CB -0.840 41.566 42.510 -0.173 0.000 2.564 72 c HN 0.368 nan 8.230 nan 0.000 0.603 73 Y N 0.826 121.059 120.300 -0.111 0.000 2.386 73 Y HA 0.390 4.944 4.550 0.006 0.000 0.334 73 Y C 0.031 175.846 175.900 -0.141 0.000 1.002 73 Y CA -0.341 57.692 58.100 -0.112 0.000 1.068 73 Y CB 1.020 39.416 38.460 -0.106 0.000 1.203 73 Y HN 0.622 nan 8.280 nan 0.000 0.443 74 Q N 2.466 122.261 119.800 -0.008 0.000 2.256 74 Q HA 0.434 4.778 4.340 0.006 0.000 0.254 74 Q C -0.316 175.642 176.000 -0.070 0.000 0.916 74 Q CA -0.699 55.078 55.803 -0.043 0.000 0.932 74 Q CB 1.013 29.715 28.738 -0.059 0.000 1.207 74 Q HN 0.791 nan 8.270 nan 0.000 0.426 75 S N 3.146 118.834 115.700 -0.020 0.000 2.562 75 S HA 0.053 4.527 4.470 0.006 0.000 0.281 75 S C 0.400 175.068 174.600 0.113 0.000 1.333 75 S CA -0.417 57.771 58.200 -0.019 0.000 1.052 75 S CB 0.396 63.641 63.200 0.075 0.000 0.884 75 S HN 0.646 nan 8.310 nan 0.000 0.506 76 Y N 2.043 122.425 120.300 0.137 0.000 2.200 76 Y HA 0.034 4.588 4.550 0.007 0.000 0.290 76 Y C 1.837 177.885 175.900 0.247 0.000 1.137 76 Y CA 0.693 58.871 58.100 0.130 0.000 1.163 76 Y CB -0.940 37.569 38.460 0.082 0.000 0.988 76 Y HN 0.864 nan 8.280 nan 0.000 0.518 77 S N -0.710 115.212 115.700 0.369 0.000 2.638 77 S HA 0.457 4.931 4.470 0.006 0.000 0.298 77 S C -0.024 174.603 174.600 0.045 0.000 1.111 77 S CA -0.700 57.633 58.200 0.223 0.000 1.027 77 S CB 1.611 64.895 63.200 0.140 0.000 1.064 77 S HN 0.239 nan 8.310 nan 0.000 0.525 78 T N 0.474 114.907 114.554 -0.202 0.000 2.901 78 T HA 0.474 4.828 4.350 0.006 0.000 0.301 78 T C -0.083 174.566 174.700 -0.085 0.000 1.012 78 T CA -0.443 61.465 62.100 -0.321 0.000 1.135 78 T CB -0.294 68.384 68.868 -0.316 0.000 0.936 78 T HN 0.661 nan 8.240 nan 0.000 0.539 79 M N 2.458 122.039 119.600 -0.032 0.000 2.456 79 M HA 0.348 4.832 4.480 0.006 0.000 0.324 79 M C 0.384 176.722 176.300 0.064 0.000 1.124 79 M CA -0.847 54.479 55.300 0.043 0.000 0.959 79 M CB 2.429 35.084 32.600 0.092 0.000 1.692 79 M HN 0.723 nan 8.290 nan 0.000 0.444 80 S N 4.049 119.796 115.700 0.079 0.000 2.465 80 S HA 0.484 4.958 4.470 0.006 0.000 0.280 80 S C -0.589 174.149 174.600 0.229 0.000 1.232 80 S CA -0.489 57.770 58.200 0.097 0.000 1.066 80 S CB -0.543 62.684 63.200 0.045 0.000 0.929 80 S HN 0.542 nan 8.310 nan 0.000 0.494 81 I N 1.883 122.584 120.570 0.217 0.000 3.074 81 I HA 0.713 4.886 4.170 0.006 0.000 0.310 81 I C -0.826 175.426 176.117 0.225 0.000 1.153 81 I CA -0.819 60.631 61.300 0.250 0.000 0.993 81 I CB 2.557 40.646 38.000 0.149 0.000 1.237 81 I HN 0.281 nan 8.210 nan 0.000 0.443 82 T N 1.788 116.474 114.554 0.221 0.000 2.840 82 T HA 0.320 4.674 4.350 0.006 0.000 0.287 82 T C -1.196 173.616 174.700 0.187 0.000 0.991 82 T CA -0.202 62.024 62.100 0.209 0.000 0.964 82 T CB 1.256 70.281 68.868 0.262 0.000 0.954 82 T HN 0.709 nan 8.240 nan 0.000 0.438 83 D N 1.611 122.094 120.400 0.139 0.000 2.232 83 D HA 0.416 5.060 4.640 0.006 0.000 0.242 83 D C -0.699 175.690 176.300 0.148 0.000 1.093 83 D CA -0.319 53.746 54.000 0.108 0.000 0.845 83 D CB 0.543 41.399 40.800 0.094 0.000 1.124 83 D HN 0.498 nan 8.370 nan 0.000 0.467 84 c N 5.190 123.871 118.600 0.134 0.000 2.281 84 c HA 0.607 5.181 4.570 0.006 0.000 0.323 84 c C 0.081 174.303 174.090 0.220 0.000 1.270 84 c CA -0.825 55.601 56.329 0.162 0.000 1.559 84 c CB -0.273 42.274 42.510 0.061 0.000 2.239 84 c HN 0.514 nan 8.230 nan 0.000 0.488 85 R N 1.716 122.401 120.500 0.308 0.000 2.686 85 R HA 0.381 4.725 4.340 0.006 0.000 0.283 85 R C -0.613 175.830 176.300 0.238 0.000 0.978 85 R CA -0.625 55.641 56.100 0.277 0.000 0.897 85 R CB 1.975 32.364 30.300 0.148 0.000 1.192 85 R HN 0.725 nan 8.270 nan 0.000 0.457 86 E N 1.741 121.978 120.200 0.063 0.000 2.414 86 E HA -0.004 4.350 4.350 0.006 0.000 0.263 86 E C 0.269 176.813 176.600 -0.093 0.000 1.000 86 E CA 0.380 56.651 56.400 -0.215 0.000 0.914 86 E CB 0.836 30.401 29.700 -0.225 0.000 0.948 86 E HN 0.503 nan 8.360 nan 0.000 0.444 87 T N -0.459 114.024 114.554 -0.118 0.000 2.814 87 T HA 0.250 4.604 4.350 0.006 0.000 0.284 87 T C 1.350 176.018 174.700 -0.053 0.000 0.998 87 T CA -0.391 61.678 62.100 -0.053 0.000 0.935 87 T CB 1.150 69.996 68.868 -0.036 0.000 1.167 87 T HN 0.480 nan 8.240 nan 0.000 0.545 88 G N 0.035 108.818 108.800 -0.029 0.000 2.443 88 G HA2 -0.106 3.858 3.960 0.006 0.000 0.219 88 G HA3 -0.106 3.858 3.960 0.006 0.000 0.219 88 G C 1.536 176.419 174.900 -0.029 0.000 1.131 88 G CA 0.708 45.794 45.100 -0.024 0.000 0.775 88 G HN 0.909 nan 8.290 nan 0.000 0.547 89 S N -0.668 115.011 115.700 -0.035 0.000 2.575 89 S HA 0.285 4.759 4.470 0.006 0.000 0.215 89 S C 1.023 175.593 174.600 -0.049 0.000 0.966 89 S CA 0.205 58.385 58.200 -0.034 0.000 0.911 89 S CB 0.191 63.375 63.200 -0.026 0.000 0.780 89 S HN 0.124 nan 8.310 nan 0.000 0.514 90 S N 1.999 117.653 115.700 -0.076 0.000 2.481 90 S HA 0.411 4.885 4.470 0.006 0.000 0.276 90 S C -0.511 174.051 174.600 -0.063 0.000 1.247 90 S CA -0.402 57.732 58.200 -0.110 0.000 1.053 90 S CB 0.136 63.208 63.200 -0.214 0.000 0.925 90 S HN 0.574 nan 8.310 nan 0.000 0.491 91 K N 4.378 124.756 120.400 -0.036 0.000 2.589 91 K HA 0.136 4.460 4.320 0.006 0.000 0.253 91 K C -1.529 175.098 176.600 0.045 0.000 0.974 91 K CA -0.707 55.588 56.287 0.013 0.000 0.835 91 K CB 0.926 33.430 32.500 0.007 0.000 1.272 91 K HN 0.703 nan 8.250 nan 0.000 0.444 92 Y N 5.495 125.778 120.300 -0.027 0.000 2.811 92 Y HA 0.021 4.571 4.550 -0.000 0.000 0.334 92 Y C -1.425 174.469 175.900 -0.009 0.000 1.247 92 Y CA -0.311 57.782 58.100 -0.012 0.000 1.526 92 Y CB 0.850 39.308 38.460 -0.004 0.000 1.284 92 Y HN 0.507 nan 8.280 nan 0.000 0.586 93 P HA 0.092 nan 4.420 nan 0.000 0.258 93 P C -1.046 176.039 177.300 -0.358 0.000 1.416 93 P CA 0.338 62.856 63.100 -0.971 0.000 0.927 93 P CB 0.219 31.349 31.700 -0.950 0.000 1.444 94 N N 0.665 119.257 118.700 -0.179 0.000 3.234 94 N HA 0.108 4.851 4.740 0.006 0.000 0.272 94 N C -0.467 175.009 175.510 -0.056 0.000 1.254 94 N CA -0.211 52.783 53.050 -0.093 0.000 1.087 94 N CB -0.065 38.379 38.487 -0.073 0.000 1.356 94 N HN 0.108 nan 8.380 nan 0.000 0.511 95 c N 1.080 119.666 118.600 -0.025 0.000 2.576 95 c HA 0.644 5.218 4.570 0.006 0.000 0.401 95 c C 1.145 175.184 174.090 -0.085 0.000 1.314 95 c CA -1.011 55.288 56.329 -0.050 0.000 1.855 95 c CB -0.953 41.617 42.510 0.100 0.000 2.537 95 c HN 0.560 nan 8.230 nan 0.000 0.578 96 A N 3.324 125.995 122.820 -0.249 0.000 2.350 96 A HA 0.863 5.187 4.320 0.006 0.000 0.324 96 A C -1.312 176.052 177.584 -0.367 0.000 1.118 96 A CA -0.378 51.560 52.037 -0.164 0.000 0.783 96 A CB 0.736 19.682 19.000 -0.089 0.000 1.236 96 A HN 0.817 nan 8.150 nan 0.000 0.457 97 Y N 0.368 120.686 120.300 0.030 0.000 2.512 97 Y HA 0.486 5.040 4.550 0.006 0.000 0.348 97 Y C 0.200 176.130 175.900 0.050 0.000 0.990 97 Y CA -0.621 57.506 58.100 0.044 0.000 1.033 97 Y CB 2.297 40.789 38.460 0.052 0.000 1.259 97 Y HN 0.689 nan 8.280 nan 0.000 0.461 98 K N 1.567 122.098 120.400 0.219 0.000 2.227 98 K HA 0.428 4.751 4.320 0.006 0.000 0.280 98 K C -1.025 175.679 176.600 0.174 0.000 1.041 98 K CA -0.282 56.097 56.287 0.153 0.000 0.905 98 K CB 0.755 33.319 32.500 0.106 0.000 1.068 98 K HN 0.704 nan 8.250 nan 0.000 0.470 99 T N 3.251 117.894 114.554 0.148 0.000 2.749 99 T HA 0.254 4.608 4.350 0.006 0.000 0.287 99 T C -0.901 173.861 174.700 0.103 0.000 0.970 99 T CA -0.434 61.759 62.100 0.155 0.000 0.980 99 T CB 1.195 70.163 68.868 0.167 0.000 0.924 99 T HN 0.529 nan 8.240 nan 0.000 0.456 100 T N 3.425 118.040 114.554 0.101 0.000 2.890 100 T HA 0.444 4.798 4.350 0.006 0.000 0.295 100 T C -0.647 174.084 174.700 0.051 0.000 0.993 100 T CA -0.830 61.309 62.100 0.066 0.000 0.979 100 T CB 1.706 70.616 68.868 0.070 0.000 0.967 100 T HN 0.449 nan 8.240 nan 0.000 0.441 101 Q N 2.368 122.174 119.800 0.010 0.000 2.322 101 Q HA 0.772 5.115 4.340 0.006 0.000 0.265 101 Q C -1.235 174.761 176.000 -0.006 0.000 0.985 101 Q CA -0.422 55.370 55.803 -0.019 0.000 0.849 101 Q CB 1.253 29.931 28.738 -0.101 0.000 1.274 101 Q HN 0.949 nan 8.270 nan 0.000 0.449 102 A N 3.874 126.702 122.820 0.014 0.000 2.612 102 A HA 0.648 4.972 4.320 0.006 0.000 0.293 102 A C -1.523 176.075 177.584 0.023 0.000 1.075 102 A CA -1.060 50.986 52.037 0.016 0.000 0.680 102 A CB 1.422 20.440 19.000 0.030 0.000 1.279 102 A HN 0.838 nan 8.150 nan 0.000 0.411 103 N N 0.808 119.512 118.700 0.006 0.000 2.439 103 N HA 0.537 5.281 4.740 0.006 0.000 0.249 103 N C -0.850 174.643 175.510 -0.029 0.000 1.003 103 N CA -0.257 52.789 53.050 -0.007 0.000 0.942 103 N CB 1.068 39.541 38.487 -0.024 0.000 1.115 103 N HN 0.570 nan 8.380 nan 0.000 0.505 104 K N 0.588 120.974 120.400 -0.023 0.000 2.509 104 K HA 0.415 4.739 4.320 0.006 0.000 0.266 104 K C -1.228 175.327 176.600 -0.076 0.000 0.987 104 K CA -0.956 55.304 56.287 -0.044 0.000 0.868 104 K CB 1.185 33.726 32.500 0.067 0.000 1.421 104 K HN 0.408 nan 8.250 nan 0.000 0.444 105 H N 0.730 119.843 119.070 0.072 0.000 2.732 105 H HA 0.234 4.794 4.556 0.006 0.000 0.351 105 H C -0.031 175.326 175.328 0.048 0.000 1.090 105 H CA -0.311 55.772 56.048 0.059 0.000 1.431 105 H CB 0.235 30.023 29.762 0.043 0.000 1.447 105 H HN 0.446 nan 8.280 nan 0.000 0.582 106 I N 0.325 120.982 120.570 0.145 0.000 2.412 106 I HA 0.476 4.650 4.170 0.006 0.000 0.296 106 I C -0.755 175.286 176.117 -0.127 0.000 0.987 106 I CA -0.722 60.586 61.300 0.013 0.000 1.180 106 I CB 1.339 39.423 38.000 0.140 0.000 1.340 106 I HN 0.392 nan 8.210 nan 0.000 0.455 107 I N 6.863 127.225 120.570 -0.347 0.000 2.382 107 I HA 0.479 4.653 4.170 0.006 0.000 0.286 107 I C -0.472 175.391 176.117 -0.423 0.000 1.002 107 I CA -0.910 60.214 61.300 -0.293 0.000 1.135 107 I CB 1.784 39.653 38.000 -0.218 0.000 1.288 107 I HN 0.551 nan 8.210 nan 0.000 0.448 108 V N 2.850 122.617 119.914 -0.245 0.000 2.656 108 V HA 0.883 5.007 4.120 0.006 0.000 0.307 108 V C 0.051 176.067 176.094 -0.131 0.000 1.051 108 V CA -0.812 61.354 62.300 -0.223 0.000 0.893 108 V CB 1.582 33.267 31.823 -0.231 0.000 0.999 108 V HN 0.729 nan 8.190 nan 0.000 0.426 109 A N 2.980 125.732 122.820 -0.114 0.000 2.366 109 A HA 0.708 5.032 4.320 0.006 0.000 0.272 109 A C 0.031 177.517 177.584 -0.163 0.000 1.135 109 A CA -0.217 51.783 52.037 -0.062 0.000 0.804 109 A CB 0.097 19.114 19.000 0.027 0.000 1.064 109 A HN 1.185 nan 8.150 nan 0.000 0.499 110 c N 1.984 120.474 118.600 -0.183 0.000 2.507 110 c HA 0.842 5.415 4.570 0.006 0.000 0.319 110 c C -0.114 173.613 174.090 -0.605 0.000 1.208 110 c CA -0.510 55.497 56.329 -0.537 0.000 1.619 110 c CB 0.748 42.734 42.510 -0.873 0.000 2.230 110 c HN 0.995 nan 8.230 nan 0.000 0.492 111 E N 1.377 121.256 120.200 -0.536 0.000 2.430 111 E HA 0.683 5.036 4.350 0.006 0.000 0.279 111 E C -0.190 176.366 176.600 -0.074 0.000 1.003 111 E CA -0.290 56.004 56.400 -0.176 0.000 0.801 111 E CB 1.536 31.219 29.700 -0.029 0.000 1.313 111 E HN 1.511 nan 8.360 nan 0.000 0.459 112 G N 1.139 110.006 108.800 0.112 0.000 2.698 112 G HA2 -0.127 3.837 3.960 0.006 0.000 0.225 112 G HA3 -0.127 3.837 3.960 0.006 0.000 0.225 112 G C -1.155 173.829 174.900 0.140 0.000 1.345 112 G CA -0.257 44.898 45.100 0.090 0.000 0.871 112 G HN 0.806 nan 8.290 nan 0.000 0.540 113 N N 1.157 119.903 118.700 0.077 0.000 2.504 113 N HA 0.652 5.396 4.740 0.006 0.000 0.280 113 N C -1.557 173.975 175.510 0.037 0.000 1.052 113 N CA -0.962 52.127 53.050 0.067 0.000 0.887 113 N CB 1.273 39.788 38.487 0.046 0.000 1.323 113 N HN 0.726 nan 8.380 nan 0.000 0.509 114 P HA 0.102 nan 4.420 nan 0.000 0.272 114 P C -0.862 176.487 177.300 0.082 0.000 1.230 114 P CA -0.140 62.992 63.100 0.052 0.000 0.788 114 P CB 0.459 32.175 31.700 0.027 0.000 0.949 115 Y N 2.095 122.358 120.300 -0.060 0.000 2.644 115 Y HA 0.256 4.810 4.550 0.007 0.000 0.354 115 Y C 0.322 176.154 175.900 -0.113 0.000 1.166 115 Y CA -0.258 57.792 58.100 -0.083 0.000 1.591 115 Y CB -0.596 37.803 38.460 -0.101 0.000 1.346 115 Y HN 0.157 nan 8.280 nan 0.000 0.497 116 V N 3.945 123.703 119.914 -0.260 0.000 2.960 116 V HA 0.746 4.870 4.120 0.006 0.000 0.315 116 V C -2.806 173.034 176.094 -0.423 0.000 1.087 116 V CA -3.321 58.817 62.300 -0.270 0.000 0.982 116 V CB 1.888 33.624 31.823 -0.145 0.000 1.039 116 V HN 0.396 nan 8.190 nan 0.000 0.437 117 P HA 0.346 nan 4.420 nan 0.000 0.275 117 P C 0.472 177.254 177.300 -0.863 0.000 1.227 117 P CA 0.040 62.659 63.100 -0.801 0.000 0.781 117 P CB 1.278 32.257 31.700 -1.202 0.000 0.906 118 V N -0.461 119.065 119.914 -0.646 0.000 3.473 118 V HA 0.352 4.476 4.120 0.006 0.000 0.253 118 V C 0.017 175.867 176.094 -0.406 0.000 1.340 118 V CA 0.502 62.537 62.300 -0.443 0.000 1.103 118 V CB -0.900 30.683 31.823 -0.400 0.000 0.881 118 V HN 0.412 nan 8.190 nan 0.000 0.451 119 H N -0.472 118.569 119.070 -0.048 0.000 2.717 119 H HA 0.612 5.171 4.556 0.006 0.000 0.366 119 H C -1.728 173.671 175.328 0.119 0.000 1.132 119 H CA -0.493 55.632 56.048 0.127 0.000 1.180 119 H CB 2.371 32.157 29.762 0.040 0.000 1.678 119 H HN 0.244 nan 8.280 nan 0.000 0.537 120 F N 2.609 122.612 119.950 0.088 0.000 2.350 120 F HA 0.122 4.652 4.527 0.006 0.000 0.365 120 F C 0.729 176.500 175.800 -0.048 0.000 1.122 120 F CA -0.282 57.656 58.000 -0.103 0.000 1.139 120 F CB 0.478 39.053 39.000 -0.708 0.000 1.220 120 F HN 0.660 nan 8.300 nan 0.000 0.499 121 D N 3.737 123.996 120.400 -0.235 0.000 2.087 121 D HA 0.245 4.888 4.640 0.006 0.000 0.201 121 D C 0.111 176.349 176.300 -0.104 0.000 0.980 121 D CA 1.569 55.489 54.000 -0.133 0.000 0.849 121 D CB 0.305 41.011 40.800 -0.156 0.000 1.001 121 D HN 0.548 nan 8.370 nan 0.000 0.452 122 A N -1.469 121.198 122.820 -0.254 0.000 2.557 122 A HA 0.632 4.955 4.320 0.006 0.000 0.292 122 A C -1.341 176.162 177.584 -0.135 0.000 1.139 122 A CA -0.182 51.806 52.037 -0.082 0.000 0.665 122 A CB 1.127 20.113 19.000 -0.024 0.000 1.285 122 A HN 0.260 nan 8.150 nan 0.000 0.433 123 S N -0.613 115.127 115.700 0.068 0.000 2.526 123 S HA 0.833 5.307 4.470 0.006 0.000 0.293 123 S C -0.672 173.987 174.600 0.098 0.000 1.092 123 S CA -0.546 57.721 58.200 0.111 0.000 0.980 123 S CB 1.298 64.646 63.200 0.247 0.000 1.048 123 S HN 1.264 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.986 119.914 0.120 0.000 2.409 124 V HA 0.000 4.124 4.120 0.006 0.000 0.244 124 V CA 0.000 62.381 62.300 0.135 0.000 1.235 124 V CB 0.000 31.882 31.823 0.098 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556