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 2w5i_1_B 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 0.019 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 0.015 0.000 1.064 2 E N 2.874 123.086 120.200 0.020 0.000 2.820 2 E HA -0.087 4.303 4.350 0.066 0.000 0.251 2 E C -0.031 176.589 176.600 0.033 0.000 0.944 2 E CA 0.752 57.168 56.400 0.026 0.000 0.955 2 E CB 0.500 30.214 29.700 0.024 0.000 0.904 2 E HN 0.506 nan 8.360 nan 0.000 0.513 3 T N 1.472 116.048 114.554 0.037 0.000 2.813 3 T HA 0.330 4.719 4.350 0.066 0.000 0.297 3 T C 1.232 175.967 174.700 0.058 0.000 1.036 3 T CA -0.270 61.855 62.100 0.042 0.000 1.044 3 T CB 1.564 70.456 68.868 0.039 0.000 0.993 3 T HN 0.496 nan 8.240 nan 0.000 0.535 4 A N 1.280 124.137 122.820 0.061 0.000 1.933 4 A HA 0.187 4.546 4.320 0.066 0.000 0.218 4 A C 2.673 180.325 177.584 0.114 0.000 1.175 4 A CA 1.754 53.843 52.037 0.086 0.000 0.628 4 A CB -1.567 17.476 19.000 0.072 0.000 0.814 4 A HN 1.256 nan 8.150 nan 0.000 0.444 5 A N -0.013 122.853 122.820 0.078 0.000 1.892 5 A HA 0.060 4.420 4.320 0.066 0.000 0.218 5 A C 2.489 180.161 177.584 0.146 0.000 1.188 5 A CA 2.411 54.499 52.037 0.085 0.000 0.631 5 A CB -1.037 17.989 19.000 0.043 0.000 0.822 5 A HN 1.132 nan 8.150 nan 0.000 0.447 6 A N -0.702 122.181 122.820 0.105 0.000 2.014 6 A HA -0.047 4.313 4.320 0.066 0.000 0.218 6 A C 2.082 179.720 177.584 0.091 0.000 1.163 6 A CA 1.737 53.829 52.037 0.093 0.000 0.652 6 A CB -0.356 18.679 19.000 0.059 0.000 0.808 6 A HN 0.601 nan 8.150 nan 0.000 0.449 7 K N -1.226 119.234 120.400 0.100 0.000 2.103 7 K HA -0.122 4.238 4.320 0.066 0.000 0.204 7 K C 1.754 178.411 176.600 0.094 0.000 1.052 7 K CA 1.429 57.761 56.287 0.074 0.000 0.945 7 K CB -0.343 32.202 32.500 0.076 0.000 0.722 7 K HN 0.358 nan 8.250 nan 0.000 0.443 8 F N 2.333 122.317 119.950 0.057 0.000 2.161 8 F HA -0.159 4.402 4.527 0.055 0.000 0.300 8 F C 1.751 177.603 175.800 0.086 0.000 1.089 8 F CA 1.732 59.809 58.000 0.128 0.000 1.282 8 F CB 0.099 39.178 39.000 0.133 0.000 1.010 8 F HN 0.151 nan 8.300 nan 0.000 0.485 9 E N -0.120 120.193 120.200 0.189 0.000 2.046 9 E HA -0.222 4.167 4.350 0.066 0.000 0.190 9 E C 2.302 178.879 176.600 -0.038 0.000 0.982 9 E CA 0.973 57.419 56.400 0.077 0.000 0.800 9 E CB -0.308 29.468 29.700 0.127 0.000 0.756 9 E HN 0.384 nan 8.360 nan 0.000 0.449 10 R N 1.118 121.596 120.500 -0.036 0.000 2.091 10 R HA -0.190 4.190 4.340 0.066 0.000 0.238 10 R C 2.015 178.226 176.300 -0.149 0.000 1.136 10 R CA 1.727 57.791 56.100 -0.061 0.000 0.959 10 R CB 0.070 30.344 30.300 -0.043 0.000 0.856 10 R HN 0.202 nan 8.270 nan 0.000 0.437 11 Q N -1.813 117.777 119.800 -0.350 0.000 2.402 11 Q HA -0.013 4.366 4.340 0.066 0.000 0.206 11 Q C 0.800 176.119 176.000 -1.136 0.000 0.919 11 Q CA 0.593 55.973 55.803 -0.706 0.000 0.923 11 Q CB 0.653 28.825 28.738 -0.945 0.000 1.048 11 Q HN 0.567 nan 8.270 nan 0.000 0.515 12 H N -1.715 117.023 119.070 -0.554 0.000 3.440 12 H HA 0.261 4.861 4.556 0.073 0.000 0.259 12 H C 0.072 175.191 175.328 -0.349 0.000 1.120 12 H CA 0.003 55.627 56.048 -0.706 0.000 1.191 12 H CB 0.972 30.071 29.762 -1.103 0.000 1.537 12 H HN 0.081 nan 8.280 nan 0.000 0.547 13 M N 1.482 121.025 119.600 -0.095 0.000 2.180 13 M HA 0.209 4.729 4.480 0.066 0.000 0.350 13 M C -0.599 175.765 176.300 0.107 0.000 1.125 13 M CA -0.221 55.094 55.300 0.026 0.000 1.031 13 M CB 1.418 34.049 32.600 0.052 0.000 1.623 13 M HN -0.010 nan 8.290 nan 0.000 0.451 14 D N 0.974 121.443 120.400 0.114 0.000 2.468 14 D HA 0.324 5.003 4.640 0.066 0.000 0.272 14 D C 0.345 176.752 176.300 0.179 0.000 1.221 14 D CA 0.019 54.105 54.000 0.143 0.000 0.860 14 D CB 0.823 41.747 40.800 0.206 0.000 1.190 14 D HN 0.423 nan 8.370 nan 0.000 0.509 15 S N 0.229 115.999 115.700 0.117 0.000 2.423 15 S HA -0.077 4.432 4.470 0.066 0.000 0.231 15 S C 2.303 176.957 174.600 0.091 0.000 1.014 15 S CA 1.107 59.370 58.200 0.105 0.000 0.965 15 S CB -0.186 63.059 63.200 0.075 0.000 0.785 15 S HN 0.654 nan 8.310 nan 0.000 0.495 16 S N 1.742 117.488 115.700 0.077 0.000 2.531 16 S HA -0.050 4.459 4.470 0.066 0.000 0.235 16 S C 1.360 175.980 174.600 0.034 0.000 1.061 16 S CA 1.913 60.141 58.200 0.047 0.000 1.250 16 S CB -1.967 61.254 63.200 0.035 0.000 1.183 16 S HN 0.618 nan 8.310 nan 0.000 0.413 17 T N -0.355 114.214 114.554 0.024 0.000 2.926 17 T HA 0.580 4.969 4.350 0.066 0.000 0.307 17 T C 1.272 175.905 174.700 -0.111 0.000 1.059 17 T CA 0.602 62.660 62.100 -0.070 0.000 1.122 17 T CB -0.195 68.582 68.868 -0.152 0.000 0.972 17 T HN 0.943 nan 8.240 nan 0.000 0.545 18 S N 0.101 115.721 115.700 -0.133 0.000 2.527 18 S HA 0.593 5.102 4.470 0.066 0.000 0.222 18 S C 1.018 175.493 174.600 -0.208 0.000 0.985 18 S CA 1.194 59.334 58.200 -0.101 0.000 0.921 18 S CB -0.113 63.052 63.200 -0.059 0.000 0.772 18 S HN 1.784 nan 8.310 nan 0.000 0.529 19 A N -0.873 121.664 122.820 -0.472 0.000 2.515 19 A HA 0.751 5.111 4.320 0.066 0.000 0.292 19 A C -0.686 176.460 177.584 -0.729 0.000 1.065 19 A CA -0.194 51.514 52.037 -0.548 0.000 0.641 19 A CB -0.303 18.556 19.000 -0.234 0.000 1.306 19 A HN 1.341 nan 8.150 nan 0.000 0.441 20 A N 0.670 123.152 122.820 -0.563 0.000 2.515 20 A HA 0.558 4.917 4.320 0.066 0.000 0.263 20 A C 1.494 178.871 177.584 -0.345 0.000 1.096 20 A CA 1.026 52.689 52.037 -0.624 0.000 0.769 20 A CB -0.897 17.861 19.000 -0.403 0.000 1.040 20 A HN 2.424 nan 8.150 nan 0.000 0.505 21 S N 2.189 117.745 115.700 -0.240 0.000 2.414 21 S HA 0.223 4.732 4.470 0.066 0.000 0.225 21 S C 1.327 175.921 174.600 -0.010 0.000 1.041 21 S CA 2.551 60.734 58.200 -0.027 0.000 1.114 21 S CB -0.491 62.786 63.200 0.129 0.000 1.064 21 S HN 2.103 nan 8.310 nan 0.000 0.420 22 S N -2.711 113.021 115.700 0.052 0.000 2.752 22 S HA 0.758 5.268 4.470 0.066 0.000 0.284 22 S C 1.143 175.785 174.600 0.071 0.000 1.189 22 S CA 0.752 58.975 58.200 0.038 0.000 0.835 22 S CB -0.359 62.860 63.200 0.032 0.000 1.192 22 S HN 1.180 nan 8.310 nan 0.000 0.506 23 S N -0.460 115.272 115.700 0.053 0.000 2.420 23 S HA 0.003 4.512 4.470 0.066 0.000 0.237 23 S C 1.614 176.267 174.600 0.088 0.000 1.023 23 S CA 2.568 60.806 58.200 0.064 0.000 0.991 23 S CB -1.278 61.948 63.200 0.043 0.000 0.792 23 S HN 1.638 nan 8.310 nan 0.000 0.488 24 N N -0.444 118.304 118.700 0.080 0.000 2.322 24 N HA 0.231 5.010 4.740 0.066 0.000 0.194 24 N C 1.303 176.857 175.510 0.072 0.000 1.126 24 N CA 0.461 53.553 53.050 0.070 0.000 0.845 24 N CB -0.784 37.723 38.487 0.034 0.000 0.976 24 N HN 0.660 nan 8.380 nan 0.000 0.475 25 Y N 0.493 120.783 120.300 -0.017 0.000 2.030 25 Y HA -0.348 4.239 4.550 0.062 0.000 0.274 25 Y C 2.595 178.452 175.900 -0.073 0.000 1.153 25 Y CA 2.487 60.553 58.100 -0.057 0.000 1.115 25 Y CB -0.703 37.724 38.460 -0.055 0.000 0.969 25 Y HN 0.408 nan 8.280 nan 0.000 0.488 26 c N 1.083 119.765 118.600 0.137 0.000 2.413 26 c HA -0.228 4.382 4.570 0.066 0.000 0.277 26 c C 2.498 176.550 174.090 -0.063 0.000 1.265 26 c CA 1.351 57.699 56.329 0.032 0.000 1.752 26 c CB -1.463 41.152 42.510 0.176 0.000 1.998 26 c HN 0.660 nan 8.230 nan 0.000 0.489 27 N N 0.700 119.440 118.700 0.066 0.000 2.120 27 N HA -0.141 4.639 4.740 0.066 0.000 0.188 27 N C 1.790 177.285 175.510 -0.025 0.000 1.024 27 N CA 1.359 54.474 53.050 0.108 0.000 0.852 27 N CB -0.502 38.049 38.487 0.108 0.000 1.003 27 N HN 0.690 nan 8.380 nan 0.000 0.424 28 Q N -0.166 119.559 119.800 -0.124 0.000 1.994 28 Q HA 0.061 4.441 4.340 0.066 0.000 0.198 28 Q C 1.974 177.807 176.000 -0.279 0.000 0.976 28 Q CA 0.916 56.606 55.803 -0.187 0.000 0.828 28 Q CB -0.064 28.541 28.738 -0.222 0.000 0.894 28 Q HN 0.229 nan 8.270 nan 0.000 0.432 29 M N -0.108 119.196 119.600 -0.495 0.000 2.159 29 M HA -0.097 4.422 4.480 0.066 0.000 0.263 29 M C 2.055 178.190 176.300 -0.275 0.000 1.063 29 M CA 1.355 56.294 55.300 -0.603 0.000 1.110 29 M CB -0.610 31.226 32.600 -1.272 0.000 1.374 29 M HN 0.310 nan 8.290 nan 0.000 0.411 30 M N -0.805 118.684 119.600 -0.184 0.000 2.123 30 M HA -0.142 4.378 4.480 0.066 0.000 0.263 30 M C 2.305 178.574 176.300 -0.052 0.000 1.069 30 M CA 1.330 56.568 55.300 -0.105 0.000 1.133 30 M CB -1.333 31.063 32.600 -0.339 0.000 1.356 30 M HN 0.185 nan 8.290 nan 0.000 0.415 31 K N 1.066 121.441 120.400 -0.041 0.000 1.991 31 K HA -0.132 4.228 4.320 0.066 0.000 0.212 31 K C 2.202 178.781 176.600 -0.035 0.000 1.049 31 K CA 2.099 58.379 56.287 -0.011 0.000 0.932 31 K CB -0.976 31.520 32.500 -0.006 0.000 0.717 31 K HN 0.681 nan 8.250 nan 0.000 0.441 32 S N 0.003 115.658 115.700 -0.075 0.000 2.474 32 S HA -0.030 4.480 4.470 0.066 0.000 0.235 32 S C 1.644 176.209 174.600 -0.058 0.000 0.997 32 S CA 0.647 58.803 58.200 -0.074 0.000 0.949 32 S CB -0.287 62.848 63.200 -0.107 0.000 0.766 32 S HN 0.333 nan 8.310 nan 0.000 0.517 33 R N 1.563 122.034 120.500 -0.048 0.000 2.356 33 R HA 0.262 4.642 4.340 0.066 0.000 0.234 33 R C -0.128 176.156 176.300 -0.026 0.000 0.929 33 R CA -0.033 56.053 56.100 -0.023 0.000 1.084 33 R CB -1.101 29.218 30.300 0.032 0.000 1.105 33 R HN 0.407 nan 8.270 nan 0.000 0.515 34 N N 0.529 119.217 118.700 -0.019 0.000 2.747 34 N HA -0.176 4.603 4.740 0.066 0.000 0.249 34 N C 0.232 175.737 175.510 -0.007 0.000 1.107 34 N CA 0.589 53.635 53.050 -0.007 0.000 0.707 34 N CB -1.557 36.926 38.487 -0.008 0.000 1.054 34 N HN 0.308 nan 8.380 nan 0.000 0.555 35 L N -0.300 120.915 121.223 -0.012 0.000 2.611 35 L HA 0.111 4.491 4.340 0.066 0.000 0.229 35 L C 1.459 178.354 176.870 0.042 0.000 1.137 35 L CA 1.122 55.952 54.840 -0.017 0.000 0.901 35 L CB -0.019 41.997 42.059 -0.072 0.000 1.098 35 L HN 0.297 nan 8.230 nan 0.000 0.456 36 T N -6.603 107.999 114.554 0.081 0.000 3.231 36 T HA 0.209 4.598 4.350 0.066 0.000 0.292 36 T C 1.484 176.301 174.700 0.195 0.000 1.001 36 T CA 0.373 62.570 62.100 0.161 0.000 0.920 36 T CB 0.536 69.532 68.868 0.214 0.000 1.140 36 T HN 0.125 nan 8.240 nan 0.000 0.525 37 K N 2.172 122.640 120.400 0.112 0.000 2.002 37 K HA -0.035 4.325 4.320 0.066 0.000 0.209 37 K C 1.660 178.340 176.600 0.133 0.000 1.048 37 K CA 1.769 58.127 56.287 0.119 0.000 0.930 37 K CB -0.906 31.626 32.500 0.053 0.000 0.714 37 K HN 0.549 nan 8.250 nan 0.000 0.438 38 D N -1.391 118.982 120.400 -0.044 0.000 2.433 38 D HA 0.232 4.911 4.640 0.066 0.000 0.211 38 D C 0.404 176.298 176.300 -0.677 0.000 1.114 38 D CA 0.714 54.565 54.000 -0.249 0.000 0.837 38 D CB 0.923 41.642 40.800 -0.135 0.000 0.984 38 D HN 0.480 nan 8.370 nan 0.000 0.505 39 R N -0.255 119.924 120.500 -0.534 0.000 2.824 39 R HA 0.397 4.777 4.340 0.066 0.000 0.267 39 R C -1.318 174.943 176.300 -0.064 0.000 1.035 39 R CA -0.658 55.189 56.100 -0.422 0.000 0.887 39 R CB -0.540 29.622 30.300 -0.230 0.000 1.262 39 R HN 0.126 nan 8.270 nan 0.000 0.487 40 c N 2.379 121.016 118.600 0.061 0.000 2.464 40 c HA 0.483 5.093 4.570 0.066 0.000 0.370 40 c C 0.845 175.024 174.090 0.148 0.000 1.267 40 c CA -0.584 55.851 56.329 0.178 0.000 1.781 40 c CB -0.163 42.435 42.510 0.147 0.000 2.431 40 c HN 0.925 nan 8.230 nan 0.000 0.556 41 K N 4.673 125.174 120.400 0.168 0.000 2.447 41 K HA 0.093 4.453 4.320 0.066 0.000 0.281 41 K C -1.589 175.146 176.600 0.225 0.000 1.031 41 K CA -0.628 55.729 56.287 0.116 0.000 1.019 41 K CB 0.709 33.228 32.500 0.032 0.000 0.918 41 K HN 0.359 nan 8.250 nan 0.000 0.476 42 P HA -0.090 nan 4.420 nan 0.000 0.215 42 P C -0.613 176.816 177.300 0.214 0.000 1.157 42 P CA 0.517 63.719 63.100 0.170 0.000 0.859 42 P CB 0.347 32.097 31.700 0.084 0.000 0.786 43 V N -0.416 119.569 119.914 0.118 0.000 2.656 43 V HA 0.546 4.705 4.120 0.066 0.000 0.307 43 V C -0.603 175.473 176.094 -0.029 0.000 1.051 43 V CA -0.554 61.787 62.300 0.069 0.000 0.893 43 V CB 1.676 33.532 31.823 0.054 0.000 0.999 43 V HN -0.031 nan 8.190 nan 0.000 0.426 44 N N 1.100 119.734 118.700 -0.110 0.000 2.431 44 N HA 0.520 5.300 4.740 0.066 0.000 0.275 44 N C -1.191 174.095 175.510 -0.373 0.000 1.091 44 N CA -0.314 52.570 53.050 -0.277 0.000 0.922 44 N CB 2.333 40.567 38.487 -0.422 0.000 1.666 44 N HN 0.638 nan 8.380 nan 0.000 0.484 45 T N 2.710 116.944 114.554 -0.532 0.000 2.771 45 T HA 0.474 4.863 4.350 0.066 0.000 0.281 45 T C -0.824 173.459 174.700 -0.695 0.000 0.982 45 T CA -0.116 61.621 62.100 -0.605 0.000 0.978 45 T CB -0.016 68.293 68.868 -0.931 0.000 0.930 45 T HN 0.229 nan 8.240 nan 0.000 0.447 46 F N 2.137 121.929 119.950 -0.264 0.000 2.420 46 F HA 0.518 5.092 4.527 0.078 0.000 0.342 46 F C 0.206 175.722 175.800 -0.473 0.000 1.113 46 F CA -0.986 56.842 58.000 -0.287 0.000 1.059 46 F CB 1.190 40.118 39.000 -0.121 0.000 1.128 46 F HN 0.190 nan 8.300 nan 0.000 0.475 47 V N 3.597 123.377 119.914 -0.223 0.000 2.435 47 V HA 0.268 4.427 4.120 0.066 0.000 0.290 47 V C -0.242 175.694 176.094 -0.263 0.000 1.030 47 V CA -0.846 61.316 62.300 -0.231 0.000 0.881 47 V CB 1.164 32.973 31.823 -0.023 0.000 0.983 47 V HN 0.622 nan 8.190 nan 0.000 0.445 48 H N 3.873 122.978 119.070 0.059 0.000 2.369 48 H HA 0.562 5.159 4.556 0.069 0.000 0.228 48 H C -0.374 174.975 175.328 0.035 0.000 1.548 48 H CA -0.287 55.783 56.048 0.038 0.000 1.275 48 H CB 0.490 30.249 29.762 -0.005 0.000 1.549 48 H HN 0.637 nan 8.280 nan 0.000 0.542 49 E N 0.717 120.987 120.200 0.117 0.000 2.446 49 E HA 0.187 4.576 4.350 0.066 0.000 0.276 49 E C -0.154 176.496 176.600 0.083 0.000 0.969 49 E CA -0.768 55.686 56.400 0.090 0.000 0.800 49 E CB 2.074 31.820 29.700 0.076 0.000 1.341 49 E HN 0.380 nan 8.360 nan 0.000 0.460 50 S N 0.324 116.064 115.700 0.067 0.000 2.560 50 S HA -0.022 4.487 4.470 0.066 0.000 0.284 50 S C 1.282 175.923 174.600 0.069 0.000 1.327 50 S CA -0.443 57.793 58.200 0.061 0.000 1.055 50 S CB 0.444 63.672 63.200 0.047 0.000 0.868 50 S HN 0.578 nan 8.310 nan 0.000 0.506 51 L N 2.997 124.263 121.223 0.072 0.000 2.137 51 L HA -0.076 4.303 4.340 0.066 0.000 0.213 51 L C 2.413 179.318 176.870 0.059 0.000 1.085 51 L CA 2.480 57.369 54.840 0.081 0.000 0.760 51 L CB -1.364 40.742 42.059 0.079 0.000 0.893 51 L HN 0.951 nan 8.230 nan 0.000 0.434 52 A N -1.335 121.511 122.820 0.043 0.000 1.930 52 A HA -0.117 4.243 4.320 0.066 0.000 0.215 52 A C 1.964 179.562 177.584 0.023 0.000 1.176 52 A CA 1.267 53.320 52.037 0.027 0.000 0.632 52 A CB -0.612 18.402 19.000 0.024 0.000 0.819 52 A HN 0.486 nan 8.150 nan 0.000 0.445 53 D N 0.002 120.422 120.400 0.033 0.000 2.149 53 D HA -0.114 4.566 4.640 0.066 0.000 0.198 53 D C 1.994 178.310 176.300 0.027 0.000 0.990 53 D CA 1.497 55.516 54.000 0.031 0.000 0.839 53 D CB -0.226 40.599 40.800 0.041 0.000 0.948 53 D HN 0.247 nan 8.370 nan 0.000 0.460 54 V N 0.643 120.586 119.914 0.047 0.000 2.548 54 V HA -0.184 3.976 4.120 0.066 0.000 0.249 54 V C 2.411 178.498 176.094 -0.012 0.000 1.055 54 V CA 1.203 63.535 62.300 0.054 0.000 1.065 54 V CB -0.486 31.424 31.823 0.145 0.000 0.681 54 V HN 0.148 nan 8.190 nan 0.000 0.462 55 Q N 0.329 120.117 119.800 -0.020 0.000 2.084 55 Q HA -0.175 4.205 4.340 0.066 0.000 0.202 55 Q C 2.426 178.363 176.000 -0.105 0.000 0.978 55 Q CA 1.761 57.518 55.803 -0.077 0.000 0.844 55 Q CB -0.462 28.249 28.738 -0.045 0.000 0.898 55 Q HN 0.660 nan 8.270 nan 0.000 0.426 56 A N 0.377 123.157 122.820 -0.067 0.000 2.084 56 A HA -0.158 4.201 4.320 0.066 0.000 0.221 56 A C 2.234 179.736 177.584 -0.136 0.000 1.161 56 A CA 1.224 53.214 52.037 -0.078 0.000 0.653 56 A CB -0.625 18.355 19.000 -0.033 0.000 0.802 56 A HN 0.238 nan 8.150 nan 0.000 0.457 57 V N -1.049 118.781 119.914 -0.140 0.000 2.594 57 V HA -0.304 3.856 4.120 0.066 0.000 0.253 57 V C 2.330 178.257 176.094 -0.279 0.000 1.069 57 V CA 1.777 63.974 62.300 -0.172 0.000 1.082 57 V CB -1.103 30.662 31.823 -0.097 0.000 0.680 57 V HN 0.724 nan 8.190 nan 0.000 0.469 58 c N 0.781 119.154 118.600 -0.377 0.000 2.430 58 c HA -0.030 4.580 4.570 0.066 0.000 0.288 58 c C 2.112 175.730 174.090 -0.787 0.000 1.448 58 c CA 1.068 56.965 56.329 -0.720 0.000 1.784 58 c CB -1.517 40.617 42.510 -0.627 0.000 1.776 58 c HN 0.709 nan 8.230 nan 0.000 0.547 59 S N -1.404 114.051 115.700 -0.409 0.000 2.711 59 S HA 0.292 4.801 4.470 0.066 0.000 0.247 59 S C -0.006 174.480 174.600 -0.189 0.000 1.079 59 S CA -0.483 57.557 58.200 -0.267 0.000 1.050 59 S CB 0.007 63.139 63.200 -0.115 0.000 0.885 59 S HN 0.670 nan 8.310 nan 0.000 0.498 60 Q N 1.518 121.153 119.800 -0.275 0.000 3.042 60 Q HA 0.391 4.771 4.340 0.066 0.000 0.201 60 Q C -0.230 175.659 176.000 -0.185 0.000 1.156 60 Q CA -0.899 54.580 55.803 -0.540 0.000 0.440 60 Q CB 0.337 28.534 28.738 -0.901 0.000 5.406 60 Q HN 0.333 nan 8.270 nan 0.000 0.316 61 K N 2.312 122.573 120.400 -0.231 0.000 2.383 61 K HA 0.019 4.379 4.320 0.066 0.000 0.286 61 K C -0.576 176.077 176.600 0.088 0.000 1.051 61 K CA 0.075 56.415 56.287 0.088 0.000 0.974 61 K CB 0.198 32.786 32.500 0.146 0.000 0.968 61 K HN 0.425 nan 8.250 nan 0.000 0.475 62 N N 3.947 122.685 118.700 0.064 0.000 2.488 62 N HA 0.162 4.941 4.740 0.066 0.000 0.274 62 N C -0.815 174.578 175.510 -0.194 0.000 1.111 62 N CA -0.481 52.445 53.050 -0.206 0.000 0.974 62 N CB 0.882 39.301 38.487 -0.114 0.000 1.089 62 N HN 0.378 nan 8.380 nan 0.000 0.465 63 V N 0.019 119.765 119.914 -0.280 0.000 3.181 63 V HA 0.783 4.942 4.120 0.066 0.000 0.308 63 V C -0.138 175.845 176.094 -0.186 0.000 1.214 63 V CA -1.279 60.918 62.300 -0.172 0.000 1.053 63 V CB 0.872 32.619 31.823 -0.126 0.000 1.069 63 V HN 0.715 nan 8.190 nan 0.000 0.441 64 A N 0.470 123.216 122.820 -0.123 0.000 2.425 64 A HA 0.563 4.922 4.320 0.066 0.000 0.249 64 A C 0.448 177.973 177.584 -0.097 0.000 1.084 64 A CA -0.075 51.899 52.037 -0.105 0.000 0.781 64 A CB -0.201 18.756 19.000 -0.073 0.000 1.019 64 A HN 1.198 nan 8.150 nan 0.000 0.490 65 c N 1.671 120.217 118.600 -0.090 0.000 2.595 65 c HA 0.209 4.818 4.570 0.066 0.000 0.384 65 c C 2.084 176.148 174.090 -0.043 0.000 1.289 65 c CA -0.564 55.727 56.329 -0.063 0.000 2.372 65 c CB 0.231 42.698 42.510 -0.071 0.000 2.593 65 c HN 1.074 nan 8.230 nan 0.000 0.639 66 K N 1.683 122.073 120.400 -0.016 0.000 2.059 66 K HA -0.216 4.144 4.320 0.066 0.000 0.212 66 K C 1.673 178.259 176.600 -0.023 0.000 1.050 66 K CA 2.303 58.587 56.287 -0.006 0.000 0.927 66 K CB -0.230 32.288 32.500 0.030 0.000 0.714 66 K HN 0.819 nan 8.250 nan 0.000 0.447 67 N N -0.561 118.112 118.700 -0.044 0.000 2.521 67 N HA -0.042 4.737 4.740 0.066 0.000 0.188 67 N C 1.006 176.488 175.510 -0.048 0.000 1.146 67 N CA 1.300 54.319 53.050 -0.052 0.000 0.893 67 N CB 0.505 38.942 38.487 -0.084 0.000 0.975 67 N HN 0.335 nan 8.380 nan 0.000 0.451 68 G N -0.870 107.901 108.800 -0.048 0.000 2.232 68 G HA2 -0.283 3.716 3.960 0.066 0.000 0.226 68 G HA3 -0.283 3.716 3.960 0.066 0.000 0.226 68 G C -0.134 174.737 174.900 -0.050 0.000 0.996 68 G CA 0.074 45.148 45.100 -0.043 0.000 0.626 68 G HN 0.505 nan 8.290 nan 0.000 0.509 69 Q N 0.488 120.253 119.800 -0.059 0.000 2.454 69 Q HA 0.486 4.865 4.340 0.066 0.000 0.247 69 Q C 1.482 177.437 176.000 -0.075 0.000 1.028 69 Q CA 0.987 56.754 55.803 -0.060 0.000 0.910 69 Q CB 0.602 29.302 28.738 -0.063 0.000 1.276 69 Q HN 0.474 nan 8.270 nan 0.000 0.489 70 T N -2.508 112.002 114.554 -0.073 0.000 3.174 70 T HA 0.081 4.470 4.350 0.066 0.000 0.269 70 T C 0.213 174.824 174.700 -0.148 0.000 1.017 70 T CA -0.465 61.572 62.100 -0.106 0.000 0.899 70 T CB -0.093 68.729 68.868 -0.077 0.000 1.077 70 T HN 0.604 nan 8.240 nan 0.000 0.552 71 N N 0.782 119.418 118.700 -0.106 0.000 2.455 71 N HA 0.175 4.954 4.740 0.066 0.000 0.258 71 N C -0.517 174.884 175.510 -0.181 0.000 1.158 71 N CA -0.464 52.551 53.050 -0.059 0.000 0.893 71 N CB -0.824 37.724 38.487 0.102 0.000 1.173 71 N HN 0.293 nan 8.380 nan 0.000 0.503 72 c N 0.353 118.707 118.600 -0.410 0.000 2.454 72 c HA 0.631 5.240 4.570 0.066 0.000 0.336 72 c C -0.777 172.874 174.090 -0.732 0.000 1.189 72 c CA -0.439 55.672 56.329 -0.364 0.000 1.877 72 c CB 0.103 42.494 42.510 -0.199 0.000 2.348 72 c HN 0.466 nan 8.230 nan 0.000 0.508 73 Y N 0.566 120.800 120.300 -0.110 0.000 2.504 73 Y HA 0.478 5.067 4.550 0.065 0.000 0.344 73 Y C -0.124 175.696 175.900 -0.133 0.000 1.023 73 Y CA -0.514 57.515 58.100 -0.118 0.000 1.020 73 Y CB 1.267 39.643 38.460 -0.139 0.000 1.282 73 Y HN 0.588 nan 8.280 nan 0.000 0.454 74 Q N 1.948 121.750 119.800 0.004 0.000 2.293 74 Q HA 0.464 4.843 4.340 0.066 0.000 0.261 74 Q C -0.606 175.378 176.000 -0.026 0.000 0.960 74 Q CA -0.889 54.902 55.803 -0.020 0.000 0.882 74 Q CB 1.414 30.133 28.738 -0.032 0.000 1.275 74 Q HN 0.809 nan 8.270 nan 0.000 0.445 75 S N 3.364 119.082 115.700 0.030 0.000 2.537 75 S HA 0.001 4.511 4.470 0.066 0.000 0.286 75 S C 0.527 175.271 174.600 0.241 0.000 1.299 75 S CA -0.276 57.959 58.200 0.059 0.000 1.067 75 S CB 0.286 63.543 63.200 0.095 0.000 0.864 75 S HN 0.639 nan 8.310 nan 0.000 0.494 76 Y N 2.784 123.179 120.300 0.159 0.000 2.181 76 Y HA -0.003 4.587 4.550 0.066 0.000 0.288 76 Y C 1.820 177.883 175.900 0.272 0.000 1.146 76 Y CA 0.423 58.621 58.100 0.163 0.000 1.164 76 Y CB -0.883 37.633 38.460 0.095 0.000 0.982 76 Y HN 0.604 nan 8.280 nan 0.000 0.515 77 S N -0.698 115.200 115.700 0.331 0.000 2.713 77 S HA 0.399 4.908 4.470 0.066 0.000 0.283 77 S C 0.233 174.743 174.600 -0.150 0.000 1.161 77 S CA -0.592 57.682 58.200 0.124 0.000 0.999 77 S CB 1.286 64.537 63.200 0.085 0.000 1.039 77 S HN 0.290 nan 8.310 nan 0.000 0.548 78 T N -0.196 114.182 114.554 -0.293 0.000 2.922 78 T HA 0.700 5.089 4.350 0.066 0.000 0.285 78 T C -0.344 174.274 174.700 -0.137 0.000 1.005 78 T CA -0.642 61.222 62.100 -0.393 0.000 1.061 78 T CB 0.277 68.957 68.868 -0.312 0.000 1.007 78 T HN 0.448 nan 8.240 nan 0.000 0.502 79 M N 1.761 121.313 119.600 -0.079 0.000 2.591 79 M HA 0.396 4.916 4.480 0.066 0.000 0.306 79 M C 0.151 176.462 176.300 0.019 0.000 1.190 79 M CA -0.939 54.358 55.300 -0.005 0.000 0.889 79 M CB 2.588 35.205 32.600 0.029 0.000 1.728 79 M HN 0.753 nan 8.290 nan 0.000 0.458 80 S N 2.769 118.500 115.700 0.053 0.000 2.465 80 S HA 0.499 5.009 4.470 0.066 0.000 0.280 80 S C -0.722 173.961 174.600 0.138 0.000 1.232 80 S CA -0.529 57.732 58.200 0.101 0.000 1.066 80 S CB -0.525 62.748 63.200 0.122 0.000 0.929 80 S HN 0.485 nan 8.310 nan 0.000 0.494 81 I N 2.098 122.733 120.570 0.108 0.000 2.934 81 I HA 0.716 4.926 4.170 0.066 0.000 0.306 81 I C -0.626 175.521 176.117 0.051 0.000 1.110 81 I CA -0.588 60.708 61.300 -0.008 0.000 1.019 81 I CB 2.363 40.357 38.000 -0.011 0.000 1.227 81 I HN 0.320 nan 8.210 nan 0.000 0.434 82 T N 2.238 116.791 114.554 -0.002 0.000 2.809 82 T HA 0.365 4.754 4.350 0.066 0.000 0.284 82 T C -1.211 173.534 174.700 0.075 0.000 0.992 82 T CA -0.151 61.999 62.100 0.084 0.000 0.957 82 T CB 0.890 69.812 68.868 0.090 0.000 0.942 82 T HN 0.803 nan 8.240 nan 0.000 0.439 83 D N 1.831 122.265 120.400 0.057 0.000 2.232 83 D HA 0.409 5.088 4.640 0.066 0.000 0.242 83 D C -0.626 175.729 176.300 0.092 0.000 1.093 83 D CA -0.344 53.677 54.000 0.035 0.000 0.845 83 D CB 0.529 41.349 40.800 0.034 0.000 1.124 83 D HN 0.466 nan 8.370 nan 0.000 0.467 84 c N 4.544 123.191 118.600 0.078 0.000 2.303 84 c HA 0.651 5.260 4.570 0.066 0.000 0.326 84 c C 0.045 174.234 174.090 0.165 0.000 1.285 84 c CA -0.817 55.585 56.329 0.121 0.000 1.675 84 c CB 0.188 42.710 42.510 0.020 0.000 2.289 84 c HN 0.624 nan 8.230 nan 0.000 0.512 85 R N 1.858 122.522 120.500 0.273 0.000 2.575 85 R HA 0.321 4.700 4.340 0.066 0.000 0.293 85 R C -0.449 176.026 176.300 0.291 0.000 0.983 85 R CA -0.340 55.915 56.100 0.259 0.000 0.887 85 R CB 1.153 31.533 30.300 0.134 0.000 1.184 85 R HN 0.909 nan 8.270 nan 0.000 0.445 86 E N 2.469 122.780 120.200 0.185 0.000 2.465 86 E HA -0.027 4.363 4.350 0.066 0.000 0.260 86 E C -0.237 176.299 176.600 -0.106 0.000 0.980 86 E CA 0.089 56.357 56.400 -0.220 0.000 0.927 86 E CB 0.711 30.289 29.700 -0.204 0.000 0.934 86 E HN 0.621 nan 8.360 nan 0.000 0.459 87 T N 1.222 115.690 114.554 -0.144 0.000 2.748 87 T HA 0.159 4.548 4.350 0.066 0.000 0.304 87 T C 1.292 175.957 174.700 -0.060 0.000 1.041 87 T CA -0.320 61.741 62.100 -0.065 0.000 1.033 87 T CB 1.251 70.083 68.868 -0.060 0.000 0.995 87 T HN 0.533 nan 8.240 nan 0.000 0.536 88 G N -0.099 108.682 108.800 -0.031 0.000 2.484 88 G HA2 -0.037 3.962 3.960 0.066 0.000 0.218 88 G HA3 -0.037 3.962 3.960 0.066 0.000 0.218 88 G C 1.308 176.192 174.900 -0.027 0.000 1.130 88 G CA 0.511 45.597 45.100 -0.023 0.000 0.784 88 G HN 0.985 nan 8.290 nan 0.000 0.543 89 S N -0.661 115.019 115.700 -0.034 0.000 2.575 89 S HA 0.405 4.914 4.470 0.066 0.000 0.237 89 S C 0.619 175.192 174.600 -0.045 0.000 0.975 89 S CA 0.016 58.197 58.200 -0.031 0.000 0.960 89 S CB 0.389 63.575 63.200 -0.024 0.000 0.822 89 S HN 0.157 nan 8.310 nan 0.000 0.472 90 S N 1.433 117.092 115.700 -0.068 0.000 2.537 90 S HA 0.629 5.139 4.470 0.066 0.000 0.275 90 S C -0.281 174.287 174.600 -0.053 0.000 1.272 90 S CA -0.079 58.065 58.200 -0.093 0.000 1.050 90 S CB 0.775 63.862 63.200 -0.189 0.000 0.961 90 S HN 0.865 nan 8.310 nan 0.000 0.496 91 K N 3.601 123.982 120.400 -0.032 0.000 2.553 91 K HA 0.376 4.736 4.320 0.066 0.000 0.250 91 K C -0.993 175.634 176.600 0.046 0.000 0.953 91 K CA -0.791 55.507 56.287 0.017 0.000 0.800 91 K CB 0.417 32.925 32.500 0.012 0.000 1.243 91 K HN 0.783 nan 8.250 nan 0.000 0.435 92 Y N 4.515 124.799 120.300 -0.027 0.000 2.987 92 Y HA 0.069 4.658 4.550 0.065 0.000 0.339 92 Y C -0.839 175.055 175.900 -0.009 0.000 1.272 92 Y CA -0.154 57.939 58.100 -0.011 0.000 1.562 92 Y CB 1.036 39.495 38.460 -0.002 0.000 1.253 92 Y HN 0.633 nan 8.280 nan 0.000 0.604 93 P HA 0.074 nan 4.420 nan 0.000 0.255 93 P C -0.805 176.311 177.300 -0.307 0.000 1.248 93 P CA 0.462 62.977 63.100 -0.976 0.000 0.807 93 P CB 0.265 31.407 31.700 -0.930 0.000 1.150 94 N N 0.294 118.892 118.700 -0.170 0.000 3.034 94 N HA 0.119 4.898 4.740 0.066 0.000 0.265 94 N C -0.586 174.897 175.510 -0.045 0.000 1.166 94 N CA -0.091 52.909 53.050 -0.082 0.000 1.081 94 N CB -0.535 37.907 38.487 -0.075 0.000 1.378 94 N HN 0.095 nan 8.380 nan 0.000 0.520 95 c N 1.455 120.053 118.600 -0.003 0.000 2.576 95 c HA 0.680 5.289 4.570 0.066 0.000 0.401 95 c C 1.008 175.030 174.090 -0.114 0.000 1.314 95 c CA -0.945 55.356 56.329 -0.048 0.000 1.855 95 c CB -1.121 41.454 42.510 0.108 0.000 2.537 95 c HN 0.610 nan 8.230 nan 0.000 0.578 96 A N 3.431 126.077 122.820 -0.289 0.000 2.350 96 A HA 0.857 5.216 4.320 0.066 0.000 0.324 96 A C -1.342 175.970 177.584 -0.452 0.000 1.118 96 A CA -0.356 51.554 52.037 -0.210 0.000 0.783 96 A CB 0.696 19.634 19.000 -0.102 0.000 1.236 96 A HN 0.822 nan 8.150 nan 0.000 0.457 97 Y N 0.084 120.406 120.300 0.038 0.000 2.512 97 Y HA 0.601 5.187 4.550 0.060 0.000 0.348 97 Y C 0.578 176.510 175.900 0.054 0.000 0.990 97 Y CA -0.400 57.730 58.100 0.051 0.000 1.033 97 Y CB 2.023 40.524 38.460 0.068 0.000 1.259 97 Y HN 0.789 nan 8.280 nan 0.000 0.461 98 K N 0.897 121.423 120.400 0.210 0.000 2.211 98 K HA 0.663 5.022 4.320 0.066 0.000 0.275 98 K C -0.459 176.241 176.600 0.167 0.000 1.024 98 K CA -0.779 55.598 56.287 0.149 0.000 0.887 98 K CB 0.620 33.177 32.500 0.095 0.000 1.084 98 K HN 0.641 nan 8.250 nan 0.000 0.463 99 T N 2.429 117.070 114.554 0.145 0.000 2.806 99 T HA 0.473 4.862 4.350 0.066 0.000 0.290 99 T C -0.229 174.521 174.700 0.083 0.000 0.966 99 T CA -0.094 62.089 62.100 0.138 0.000 1.060 99 T CB 0.818 69.773 68.868 0.145 0.000 0.927 99 T HN 0.577 nan 8.240 nan 0.000 0.485 100 T N 3.005 117.601 114.554 0.070 0.000 2.890 100 T HA 0.623 5.013 4.350 0.066 0.000 0.295 100 T C -0.003 174.713 174.700 0.027 0.000 0.993 100 T CA -0.700 61.426 62.100 0.043 0.000 0.979 100 T CB 1.313 70.211 68.868 0.049 0.000 0.967 100 T HN 0.756 nan 8.240 nan 0.000 0.441 101 Q N 1.171 120.974 119.800 0.005 0.000 2.241 101 Q HA 0.878 5.257 4.340 0.066 0.000 0.254 101 Q C -0.380 175.626 176.000 0.010 0.000 0.917 101 Q CA -0.832 54.967 55.803 -0.007 0.000 0.919 101 Q CB 1.454 30.164 28.738 -0.048 0.000 1.237 101 Q HN 1.228 nan 8.270 nan 0.000 0.434 102 A N 2.101 124.935 122.820 0.023 0.000 2.612 102 A HA 0.742 5.101 4.320 0.066 0.000 0.293 102 A C -1.339 176.260 177.584 0.026 0.000 1.075 102 A CA -0.830 51.221 52.037 0.023 0.000 0.680 102 A CB 1.546 20.564 19.000 0.030 0.000 1.279 102 A HN 0.703 nan 8.150 nan 0.000 0.411 103 N N 1.463 120.170 118.700 0.012 0.000 2.469 103 N HA 0.471 5.250 4.740 0.066 0.000 0.253 103 N C -1.019 174.479 175.510 -0.021 0.000 0.970 103 N CA -0.031 53.016 53.050 -0.005 0.000 0.940 103 N CB 1.394 39.871 38.487 -0.017 0.000 1.128 103 N HN 0.572 nan 8.380 nan 0.000 0.503 104 K N 0.583 120.967 120.400 -0.027 0.000 2.533 104 K HA 0.364 4.724 4.320 0.066 0.000 0.272 104 K C -0.795 175.766 176.600 -0.064 0.000 0.985 104 K CA -0.765 55.512 56.287 -0.017 0.000 0.876 104 K CB 2.092 34.630 32.500 0.063 0.000 1.452 104 K HN 0.421 nan 8.250 nan 0.000 0.439 105 H N 1.353 120.452 119.070 0.048 0.000 2.629 105 H HA 0.255 4.845 4.556 0.057 0.000 0.357 105 H C 0.049 175.393 175.328 0.028 0.000 1.121 105 H CA 0.036 56.108 56.048 0.041 0.000 1.406 105 H CB 0.736 30.519 29.762 0.035 0.000 1.456 105 H HN 0.460 nan 8.280 nan 0.000 0.579 106 I N -0.275 120.369 120.570 0.124 0.000 2.648 106 I HA 0.537 4.746 4.170 0.066 0.000 0.304 106 I C -0.607 175.461 176.117 -0.082 0.000 1.009 106 I CA -0.970 60.346 61.300 0.026 0.000 1.114 106 I CB 1.873 39.939 38.000 0.110 0.000 1.293 106 I HN 0.330 nan 8.210 nan 0.000 0.449 107 I N 5.476 125.872 120.570 -0.290 0.000 2.439 107 I HA 0.484 4.693 4.170 0.066 0.000 0.285 107 I C -0.627 175.240 176.117 -0.416 0.000 1.021 107 I CA -0.885 60.252 61.300 -0.272 0.000 1.091 107 I CB 1.981 39.848 38.000 -0.222 0.000 1.242 107 I HN 0.572 nan 8.210 nan 0.000 0.439 108 V N 2.722 122.497 119.914 -0.232 0.000 2.914 108 V HA 0.920 5.080 4.120 0.066 0.000 0.314 108 V C -0.054 175.985 176.094 -0.092 0.000 1.084 108 V CA -0.740 61.434 62.300 -0.210 0.000 0.963 108 V CB 1.745 33.437 31.823 -0.218 0.000 1.025 108 V HN 0.721 nan 8.190 nan 0.000 0.432 109 A N 2.077 124.874 122.820 -0.039 0.000 2.309 109 A HA 0.726 5.085 4.320 0.066 0.000 0.298 109 A C -0.013 177.495 177.584 -0.128 0.000 1.165 109 A CA -0.311 51.719 52.037 -0.012 0.000 0.821 109 A CB 0.303 19.333 19.000 0.051 0.000 1.102 109 A HN 1.167 nan 8.150 nan 0.000 0.500 110 c N 1.424 119.939 118.600 -0.141 0.000 2.411 110 c HA 0.844 5.453 4.570 0.066 0.000 0.330 110 c C 0.263 174.165 174.090 -0.313 0.000 1.224 110 c CA -0.404 55.645 56.329 -0.468 0.000 1.770 110 c CB 0.591 42.461 42.510 -1.067 0.000 2.297 110 c HN 0.994 nan 8.230 nan 0.000 0.507 111 E N 0.187 120.241 120.200 -0.243 0.000 2.412 111 E HA 0.580 4.969 4.350 0.066 0.000 0.279 111 E C -0.245 176.428 176.600 0.120 0.000 0.984 111 E CA 0.202 56.642 56.400 0.067 0.000 0.788 111 E CB 2.156 31.880 29.700 0.040 0.000 1.277 111 E HN 1.335 nan 8.360 nan 0.000 0.455 112 G N 1.947 110.879 108.800 0.220 0.000 2.655 112 G HA2 -0.147 3.853 3.960 0.066 0.000 0.680 112 G HA3 -0.147 3.853 3.960 0.066 0.000 0.680 112 G C -1.249 173.745 174.900 0.157 0.000 1.302 112 G CA -0.404 44.777 45.100 0.135 0.000 0.872 112 G HN 0.538 nan 8.290 nan 0.000 0.540 113 N N 1.218 119.968 118.700 0.084 0.000 2.448 113 N HA 0.671 5.451 4.740 0.066 0.000 0.279 113 N C -1.310 174.228 175.510 0.045 0.000 1.025 113 N CA -1.037 52.051 53.050 0.063 0.000 0.898 113 N CB 1.199 39.705 38.487 0.032 0.000 1.303 113 N HN 0.733 nan 8.380 nan 0.000 0.495 114 P HA 0.060 nan 4.420 nan 0.000 0.270 114 P C -1.014 176.350 177.300 0.106 0.000 1.223 114 P CA -0.088 63.050 63.100 0.062 0.000 0.785 114 P CB 0.438 32.160 31.700 0.037 0.000 0.923 115 Y N 2.236 122.502 120.300 -0.057 0.000 2.595 115 Y HA 0.378 4.969 4.550 0.069 0.000 0.347 115 Y C -0.080 175.756 175.900 -0.106 0.000 1.025 115 Y CA -0.704 57.350 58.100 -0.076 0.000 1.295 115 Y CB -0.256 38.148 38.460 -0.092 0.000 1.147 115 Y HN 0.244 nan 8.280 nan 0.000 0.515 116 V N 3.922 123.675 119.914 -0.269 0.000 3.040 116 V HA 0.719 4.878 4.120 0.066 0.000 0.312 116 V C -2.936 172.914 176.094 -0.407 0.000 1.115 116 V CA -3.353 58.774 62.300 -0.289 0.000 0.998 116 V CB 1.977 33.715 31.823 -0.141 0.000 1.042 116 V HN 0.449 nan 8.190 nan 0.000 0.433 117 P HA 0.174 nan 4.420 nan 0.000 0.263 117 P C 0.615 177.486 177.300 -0.714 0.000 1.195 117 P CA 0.465 63.103 63.100 -0.770 0.000 0.762 117 P CB 0.841 31.753 31.700 -1.313 0.000 0.799 118 V N 0.374 120.047 119.914 -0.402 0.000 3.612 118 V HA 0.317 4.476 4.120 0.066 0.000 0.268 118 V C 0.248 176.446 176.094 0.173 0.000 1.365 118 V CA 0.429 62.678 62.300 -0.084 0.000 1.044 118 V CB -0.715 31.099 31.823 -0.015 0.000 0.820 118 V HN 0.542 nan 8.190 nan 0.000 0.444 119 H N -0.314 118.766 119.070 0.016 0.000 2.894 119 H HA 0.597 5.192 4.556 0.065 0.000 0.367 119 H C -1.751 173.694 175.328 0.194 0.000 1.144 119 H CA -0.999 55.154 56.048 0.175 0.000 1.180 119 H CB 2.019 31.821 29.762 0.068 0.000 1.758 119 H HN 0.147 nan 8.280 nan 0.000 0.541 120 F N 4.719 124.410 119.950 -0.433 0.000 2.371 120 F HA 0.218 4.746 4.527 0.002 0.000 0.363 120 F C 0.379 175.709 175.800 -0.783 0.000 1.122 120 F CA -0.200 57.504 58.000 -0.493 0.000 1.129 120 F CB 0.929 39.423 39.000 -0.844 0.000 1.173 120 F HN 0.786 nan 8.300 nan 0.000 0.489 121 D N 3.713 123.558 120.400 -0.925 0.000 2.197 121 D HA 0.356 5.035 4.640 0.066 0.000 0.212 121 D C -0.234 175.858 176.300 -0.346 0.000 0.963 121 D CA 1.305 55.046 54.000 -0.431 0.000 0.864 121 D CB 0.422 41.132 40.800 -0.149 0.000 1.009 121 D HN 0.610 nan 8.370 nan 0.000 0.479 122 A N -1.208 121.253 122.820 -0.599 0.000 2.549 122 A HA 0.558 4.917 4.320 0.066 0.000 0.291 122 A C -1.461 175.990 177.584 -0.222 0.000 1.034 122 A CA -0.335 51.575 52.037 -0.211 0.000 0.655 122 A CB 0.801 19.743 19.000 -0.097 0.000 1.299 122 A HN 0.163 nan 8.150 nan 0.000 0.427 123 S N -0.251 115.483 115.700 0.057 0.000 2.538 123 S HA 0.860 5.370 4.470 0.066 0.000 0.288 123 S C -0.234 174.418 174.600 0.086 0.000 1.108 123 S CA -0.006 58.254 58.200 0.101 0.000 0.971 123 S CB 1.017 64.362 63.200 0.241 0.000 1.041 123 S HN 2.185 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.972 119.914 0.097 0.000 2.409 124 V HA 0.000 4.159 4.120 0.066 0.000 0.244 124 V CA 0.000 62.357 62.300 0.095 0.000 1.235 124 V CB 0.000 31.851 31.823 0.047 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556