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 3i7w_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 0.000 176.607 176.600 0.011 0.000 0.988 1 K CA 0.000 56.292 56.287 0.009 0.000 0.838 1 K CB 0.000 32.505 32.500 0.009 0.000 1.064 2 E N 1.236 121.445 120.200 0.014 0.000 2.304 2 E HA 0.236 4.589 4.350 0.005 0.000 0.277 2 E C -1.268 175.348 176.600 0.026 0.000 0.898 2 E CA -0.620 55.792 56.400 0.019 0.000 0.764 2 E CB 1.696 31.407 29.700 0.018 0.000 1.216 2 E HN 0.601 nan 8.360 nan 0.000 0.419 3 T N 0.930 115.501 114.554 0.029 0.000 2.802 3 T HA 0.297 4.650 4.350 0.005 0.000 0.305 3 T C 1.248 175.977 174.700 0.048 0.000 1.053 3 T CA 0.186 62.306 62.100 0.033 0.000 1.058 3 T CB 1.438 70.325 68.868 0.031 0.000 0.988 3 T HN 0.525 nan 8.240 nan 0.000 0.539 4 A N 1.532 124.381 122.820 0.049 0.000 1.969 4 A HA 0.248 4.571 4.320 0.005 0.000 0.218 4 A C 2.614 180.261 177.584 0.105 0.000 1.169 4 A CA 1.557 53.636 52.037 0.071 0.000 0.635 4 A CB -1.378 17.653 19.000 0.051 0.000 0.810 4 A HN 1.229 nan 8.150 nan 0.000 0.445 5 A N -0.336 122.528 122.820 0.073 0.000 1.930 5 A HA 0.320 4.643 4.320 0.005 0.000 0.215 5 A C 2.434 180.102 177.584 0.141 0.000 1.176 5 A CA 1.567 53.655 52.037 0.085 0.000 0.632 5 A CB -0.818 18.195 19.000 0.023 0.000 0.819 5 A HN 0.940 nan 8.150 nan 0.000 0.445 6 A N -0.052 122.826 122.820 0.097 0.000 1.969 6 A HA -0.129 4.194 4.320 0.005 0.000 0.218 6 A C 2.094 179.733 177.584 0.092 0.000 1.169 6 A CA 1.891 53.980 52.037 0.087 0.000 0.635 6 A CB -0.391 18.641 19.000 0.054 0.000 0.810 6 A HN 0.530 nan 8.150 nan 0.000 0.445 7 K N -1.532 118.926 120.400 0.096 0.000 2.097 7 K HA -0.124 4.199 4.320 0.005 0.000 0.205 7 K C 1.740 178.385 176.600 0.075 0.000 1.050 7 K CA 1.425 57.750 56.287 0.064 0.000 0.938 7 K CB -0.307 32.233 32.500 0.068 0.000 0.718 7 K HN 0.401 nan 8.250 nan 0.000 0.442 8 F N 2.250 122.237 119.950 0.061 0.000 2.075 8 F HA -0.174 4.356 4.527 0.006 0.000 0.297 8 F C 1.789 177.654 175.800 0.108 0.000 1.113 8 F CA 1.861 59.951 58.000 0.150 0.000 1.218 8 F CB -0.066 39.022 39.000 0.148 0.000 0.984 8 F HN 0.114 nan 8.300 nan 0.000 0.472 9 E N -0.027 120.358 120.200 0.308 0.000 2.058 9 E HA -0.287 4.067 4.350 0.005 0.000 0.194 9 E C 2.326 178.948 176.600 0.037 0.000 0.997 9 E CA 1.437 57.954 56.400 0.195 0.000 0.801 9 E CB -0.411 29.398 29.700 0.181 0.000 0.746 9 E HN 0.395 nan 8.360 nan 0.000 0.450 10 R N 1.036 121.541 120.500 0.009 0.000 2.091 10 R HA -0.207 4.136 4.340 0.005 0.000 0.238 10 R C 2.124 178.363 176.300 -0.102 0.000 1.136 10 R CA 1.815 57.900 56.100 -0.025 0.000 0.959 10 R CB 0.015 30.300 30.300 -0.025 0.000 0.856 10 R HN 0.232 nan 8.270 nan 0.000 0.437 11 Q N -1.663 117.948 119.800 -0.314 0.000 2.269 11 Q HA -0.045 4.298 4.340 0.005 0.000 0.201 11 Q C 0.980 176.326 176.000 -1.091 0.000 0.946 11 Q CA 0.756 56.151 55.803 -0.681 0.000 0.877 11 Q CB 0.498 28.673 28.738 -0.937 0.000 0.963 11 Q HN 0.596 nan 8.270 nan 0.000 0.472 12 H N -1.848 116.879 119.070 -0.570 0.000 3.170 12 H HA 0.245 4.805 4.556 0.006 0.000 0.264 12 H C 0.083 175.279 175.328 -0.220 0.000 1.113 12 H CA -0.020 55.626 56.048 -0.671 0.000 1.194 12 H CB 0.883 30.012 29.762 -1.054 0.000 1.553 12 H HN 0.096 nan 8.280 nan 0.000 0.538 13 M N 1.660 121.288 119.600 0.046 0.000 2.157 13 M HA 0.191 4.675 4.480 0.005 0.000 0.354 13 M C -0.501 175.893 176.300 0.157 0.000 1.170 13 M CA -0.123 55.258 55.300 0.134 0.000 1.060 13 M CB 1.228 33.919 32.600 0.151 0.000 1.615 13 M HN 0.016 nan 8.290 nan 0.000 0.460 14 D N 1.174 121.652 120.400 0.130 0.000 2.586 14 D HA 0.297 4.940 4.640 0.005 0.000 0.254 14 D C 0.049 176.452 176.300 0.171 0.000 1.248 14 D CA -0.061 54.014 54.000 0.126 0.000 0.843 14 D CB 0.785 41.659 40.800 0.123 0.000 1.332 14 D HN 0.412 nan 8.370 nan 0.000 0.523 15 S N 0.029 115.804 115.700 0.125 0.000 2.522 15 S HA -0.097 4.376 4.470 0.005 0.000 0.227 15 S C 1.916 176.576 174.600 0.101 0.000 0.986 15 S CA 0.500 58.770 58.200 0.117 0.000 0.929 15 S CB 0.168 63.419 63.200 0.086 0.000 0.769 15 S HN 0.464 nan 8.310 nan 0.000 0.529 16 S N 2.001 117.755 115.700 0.091 0.000 2.359 16 S HA -0.133 4.341 4.470 0.005 0.000 0.223 16 S C 1.144 175.777 174.600 0.054 0.000 1.039 16 S CA 1.792 60.027 58.200 0.059 0.000 1.042 16 S CB -0.570 62.655 63.200 0.040 0.000 0.915 16 S HN 0.736 nan 8.310 nan 0.000 0.439 17 T N -1.028 113.573 114.554 0.079 0.000 2.950 17 T HA 0.614 4.967 4.350 0.005 0.000 0.288 17 T C 0.876 175.546 174.700 -0.050 0.000 1.035 17 T CA -0.107 61.992 62.100 -0.002 0.000 1.028 17 T CB 1.658 70.505 68.868 -0.036 0.000 1.109 17 T HN 0.226 nan 8.240 nan 0.000 0.514 18 S N -0.423 115.203 115.700 -0.123 0.000 2.503 18 S HA 0.552 5.026 4.470 0.005 0.000 0.217 18 S C 0.686 175.105 174.600 -0.302 0.000 0.999 18 S CA -0.041 58.089 58.200 -0.117 0.000 0.914 18 S CB -0.227 62.934 63.200 -0.064 0.000 0.782 18 S HN 1.350 nan 8.310 nan 0.000 0.520 19 A N 0.391 122.903 122.820 -0.514 0.000 2.612 19 A HA 0.798 5.121 4.320 0.005 0.000 0.293 19 A C -0.543 176.614 177.584 -0.713 0.000 1.075 19 A CA -0.485 51.172 52.037 -0.634 0.000 0.680 19 A CB 0.439 19.268 19.000 -0.286 0.000 1.279 19 A HN 0.927 nan 8.150 nan 0.000 0.411 20 A N 1.425 123.811 122.820 -0.723 0.000 2.507 20 A HA 0.474 4.798 4.320 0.005 0.000 0.281 20 A C 0.546 177.941 177.584 -0.316 0.000 1.154 20 A CA 0.488 52.048 52.037 -0.794 0.000 0.828 20 A CB -0.929 17.685 19.000 -0.644 0.000 1.069 20 A HN 1.185 nan 8.150 nan 0.000 0.522 21 S N 2.928 118.557 115.700 -0.118 0.000 2.443 21 S HA 0.391 4.864 4.470 0.005 0.000 0.284 21 S C 0.713 175.343 174.600 0.051 0.000 1.206 21 S CA 0.698 58.896 58.200 -0.004 0.000 1.074 21 S CB -0.064 63.163 63.200 0.045 0.000 0.963 21 S HN 1.610 nan 8.310 nan 0.000 0.501 22 S N 2.652 118.359 115.700 0.012 0.000 3.633 22 S HA -0.201 4.272 4.470 0.005 0.000 0.637 22 S C 1.032 175.661 174.600 0.049 0.000 2.289 22 S CA 0.600 58.816 58.200 0.028 0.000 2.476 22 S CB -1.374 61.849 63.200 0.037 0.000 0.330 22 S HN 1.364 nan 8.310 nan 0.000 1.787 23 S N 0.361 116.093 115.700 0.054 0.000 2.554 23 S HA 0.317 4.791 4.470 0.005 0.000 0.226 23 S C 0.589 175.245 174.600 0.094 0.000 0.980 23 S CA 0.660 58.902 58.200 0.069 0.000 0.939 23 S CB -0.059 63.169 63.200 0.048 0.000 0.832 23 S HN 0.654 nan 8.310 nan 0.000 0.486 24 N N 0.290 119.047 118.700 0.095 0.000 2.184 24 N HA 0.198 4.941 4.740 0.005 0.000 0.206 24 N C 0.858 176.421 175.510 0.088 0.000 1.151 24 N CA -0.331 52.767 53.050 0.081 0.000 0.878 24 N CB -0.236 38.277 38.487 0.044 0.000 1.014 24 N HN 0.434 nan 8.380 nan 0.000 0.512 25 Y N 0.488 120.780 120.300 -0.012 0.000 2.069 25 Y HA -0.381 4.173 4.550 0.006 0.000 0.278 25 Y C 2.053 177.917 175.900 -0.060 0.000 1.175 25 Y CA 1.957 60.029 58.100 -0.046 0.000 1.134 25 Y CB -0.709 37.724 38.460 -0.045 0.000 0.965 25 Y HN 0.148 nan 8.280 nan 0.000 0.498 26 c N 1.029 119.757 118.600 0.213 0.000 2.432 26 c HA -0.203 4.370 4.570 0.005 0.000 0.277 26 c C 2.565 176.638 174.090 -0.029 0.000 1.249 26 c CA 1.421 57.800 56.329 0.084 0.000 1.725 26 c CB -1.425 41.219 42.510 0.223 0.000 2.028 26 c HN 0.663 nan 8.230 nan 0.000 0.477 27 N N 0.453 119.207 118.700 0.091 0.000 2.149 27 N HA -0.163 4.580 4.740 0.005 0.000 0.188 27 N C 1.882 177.388 175.510 -0.007 0.000 1.019 27 N CA 1.112 54.240 53.050 0.129 0.000 0.857 27 N CB -0.579 37.976 38.487 0.114 0.000 0.997 27 N HN 0.645 nan 8.380 nan 0.000 0.426 28 Q N 0.242 119.971 119.800 -0.119 0.000 2.020 28 Q HA -0.007 4.337 4.340 0.005 0.000 0.198 28 Q C 1.811 177.646 176.000 -0.275 0.000 0.974 28 Q CA 0.823 56.518 55.803 -0.180 0.000 0.829 28 Q CB -0.059 28.555 28.738 -0.207 0.000 0.894 28 Q HN 0.194 nan 8.270 nan 0.000 0.433 29 M N 0.186 119.482 119.600 -0.507 0.000 2.108 29 M HA -0.136 4.348 4.480 0.005 0.000 0.261 29 M C 2.117 178.236 176.300 -0.303 0.000 1.066 29 M CA 1.207 56.128 55.300 -0.631 0.000 1.107 29 M CB -0.792 31.015 32.600 -1.322 0.000 1.356 29 M HN 0.253 nan 8.290 nan 0.000 0.406 30 M N -0.588 118.896 119.600 -0.193 0.000 2.279 30 M HA -0.167 4.316 4.480 0.005 0.000 0.264 30 M C 1.986 178.264 176.300 -0.036 0.000 1.062 30 M CA 1.361 56.599 55.300 -0.103 0.000 1.099 30 M CB -1.217 31.145 32.600 -0.397 0.000 1.394 30 M HN 0.115 nan 8.290 nan 0.000 0.426 31 K N 0.826 121.202 120.400 -0.039 0.000 2.067 31 K HA -0.031 4.292 4.320 0.005 0.000 0.203 31 K C 2.122 178.703 176.600 -0.031 0.000 1.048 31 K CA 1.780 58.064 56.287 -0.005 0.000 0.954 31 K CB -0.377 32.121 32.500 -0.004 0.000 0.737 31 K HN 0.283 nan 8.250 nan 0.000 0.444 32 S N 0.196 115.849 115.700 -0.078 0.000 2.368 32 S HA -0.092 4.381 4.470 0.005 0.000 0.225 32 S C 1.657 176.224 174.600 -0.054 0.000 1.030 32 S CA 0.622 58.775 58.200 -0.079 0.000 0.999 32 S CB -0.327 62.796 63.200 -0.129 0.000 0.844 32 S HN 0.181 nan 8.310 nan 0.000 0.459 33 R N 2.062 122.534 120.500 -0.048 0.000 2.325 33 R HA 0.229 4.572 4.340 0.005 0.000 0.214 33 R C -0.099 176.196 176.300 -0.008 0.000 0.961 33 R CA 0.057 56.152 56.100 -0.008 0.000 1.086 33 R CB -1.418 28.922 30.300 0.066 0.000 1.037 33 R HN 0.553 nan 8.270 nan 0.000 0.493 34 N N 0.700 119.396 118.700 -0.006 0.000 2.725 34 N HA -0.207 4.536 4.740 0.005 0.000 0.251 34 N C 0.268 175.779 175.510 0.003 0.000 1.031 34 N CA 0.510 53.564 53.050 0.006 0.000 0.720 34 N CB -1.377 37.112 38.487 0.003 0.000 0.930 34 N HN 0.294 nan 8.380 nan 0.000 0.543 35 L N -0.509 120.716 121.223 0.004 0.000 2.607 35 L HA 0.074 4.418 4.340 0.005 0.000 0.228 35 L C 1.616 178.517 176.870 0.052 0.000 1.123 35 L CA 1.146 55.979 54.840 -0.013 0.000 0.890 35 L CB 0.318 42.336 42.059 -0.069 0.000 1.103 35 L HN 0.356 nan 8.230 nan 0.000 0.468 36 T N -5.906 108.708 114.554 0.100 0.000 3.288 36 T HA 0.150 4.503 4.350 0.005 0.000 0.293 36 T C 1.393 176.229 174.700 0.227 0.000 1.008 36 T CA -0.510 61.705 62.100 0.192 0.000 0.929 36 T CB 0.280 69.296 68.868 0.247 0.000 1.152 36 T HN -0.184 nan 8.240 nan 0.000 0.517 37 K N 2.398 122.875 120.400 0.130 0.000 1.977 37 K HA -0.065 4.258 4.320 0.005 0.000 0.218 37 K C 0.926 177.642 176.600 0.193 0.000 1.051 37 K CA 1.724 58.091 56.287 0.133 0.000 0.953 37 K CB -0.250 32.283 32.500 0.055 0.000 0.727 37 K HN 0.474 nan 8.250 nan 0.000 0.445 38 D N -0.479 119.907 120.400 -0.023 0.000 2.469 38 D HA 0.035 4.679 4.640 0.005 0.000 0.215 38 D C 0.227 175.991 176.300 -0.892 0.000 1.154 38 D CA -0.014 53.813 54.000 -0.288 0.000 0.832 38 D CB 1.154 41.864 40.800 -0.150 0.000 1.008 38 D HN 0.132 nan 8.370 nan 0.000 0.506 39 R N 0.054 120.179 120.500 -0.624 0.000 2.739 39 R HA 0.177 4.520 4.340 0.005 0.000 0.266 39 R C -1.927 174.345 176.300 -0.046 0.000 1.044 39 R CA -0.498 55.308 56.100 -0.489 0.000 0.885 39 R CB 0.561 30.692 30.300 -0.281 0.000 1.260 39 R HN -0.111 nan 8.270 nan 0.000 0.477 40 c N 3.251 121.894 118.600 0.072 0.000 2.349 40 c HA 0.264 4.837 4.570 0.005 0.000 0.348 40 c C 0.379 174.566 174.090 0.161 0.000 1.223 40 c CA -0.518 55.922 56.329 0.185 0.000 1.746 40 c CB -0.221 42.364 42.510 0.126 0.000 2.360 40 c HN 0.658 nan 8.230 nan 0.000 0.533 41 K N 7.087 127.601 120.400 0.190 0.000 2.395 41 K HA 0.066 4.390 4.320 0.005 0.000 0.283 41 K C -0.885 175.851 176.600 0.227 0.000 1.068 41 K CA -1.049 55.311 56.287 0.122 0.000 1.039 41 K CB 0.591 33.109 32.500 0.029 0.000 0.924 41 K HN 0.401 nan 8.250 nan 0.000 0.468 42 P HA -0.173 nan 4.420 nan 0.000 0.215 42 P C -0.304 177.115 177.300 0.198 0.000 1.157 42 P CA 0.976 64.169 63.100 0.156 0.000 0.868 42 P CB 0.214 31.960 31.700 0.077 0.000 0.788 43 V N -0.352 119.629 119.914 0.113 0.000 2.735 43 V HA 0.569 4.692 4.120 0.005 0.000 0.310 43 V C -0.534 175.544 176.094 -0.027 0.000 1.061 43 V CA -0.607 61.732 62.300 0.065 0.000 0.913 43 V CB 1.603 33.456 31.823 0.049 0.000 1.005 43 V HN 0.114 nan 8.190 nan 0.000 0.428 44 N N 0.849 119.481 118.700 -0.112 0.000 2.647 44 N HA 0.447 5.191 4.740 0.005 0.000 0.259 44 N C -1.302 173.974 175.510 -0.390 0.000 1.098 44 N CA -0.255 52.629 53.050 -0.277 0.000 0.984 44 N CB 2.233 40.473 38.487 -0.412 0.000 1.683 44 N HN 0.638 nan 8.380 nan 0.000 0.501 45 T N 2.562 116.781 114.554 -0.557 0.000 2.855 45 T HA 0.569 4.922 4.350 0.005 0.000 0.281 45 T C -1.089 173.126 174.700 -0.808 0.000 1.007 45 T CA -0.120 61.582 62.100 -0.664 0.000 1.009 45 T CB 0.324 68.627 68.868 -0.941 0.000 0.983 45 T HN 0.263 nan 8.240 nan 0.000 0.455 46 F N 1.495 121.239 119.950 -0.344 0.000 2.469 46 F HA 0.579 5.109 4.527 0.005 0.000 0.332 46 F C -0.010 175.536 175.800 -0.424 0.000 1.103 46 F CA -0.962 56.849 58.000 -0.315 0.000 0.979 46 F CB 1.549 40.448 39.000 -0.169 0.000 1.137 46 F HN 0.166 nan 8.300 nan 0.000 0.463 47 V N 3.458 123.293 119.914 -0.132 0.000 2.394 47 V HA 0.240 4.363 4.120 0.005 0.000 0.282 47 V C -0.261 175.715 176.094 -0.198 0.000 1.031 47 V CA -0.793 61.443 62.300 -0.107 0.000 0.881 47 V CB 1.028 32.925 31.823 0.124 0.000 0.982 47 V HN 0.595 nan 8.190 nan 0.000 0.451 48 H N 4.756 123.881 119.070 0.093 0.000 2.565 48 H HA 0.550 5.109 4.556 0.005 0.000 0.231 48 H C -0.275 175.087 175.328 0.055 0.000 1.692 48 H CA -0.203 55.881 56.048 0.060 0.000 1.269 48 H CB 0.310 30.078 29.762 0.010 0.000 1.615 48 H HN 0.660 nan 8.280 nan 0.000 0.554 49 E N 0.450 120.732 120.200 0.137 0.000 2.454 49 E HA 0.169 4.522 4.350 0.005 0.000 0.279 49 E C -0.191 176.466 176.600 0.095 0.000 1.029 49 E CA -0.733 55.730 56.400 0.104 0.000 0.831 49 E CB 1.546 31.299 29.700 0.089 0.000 1.405 49 E HN 0.388 nan 8.360 nan 0.000 0.463 50 S N -0.078 115.667 115.700 0.075 0.000 2.589 50 S HA 0.079 4.552 4.470 0.005 0.000 0.265 50 S C 1.176 175.820 174.600 0.074 0.000 1.342 50 S CA -0.452 57.788 58.200 0.067 0.000 1.005 50 S CB 0.601 63.831 63.200 0.050 0.000 0.909 50 S HN 0.520 nan 8.310 nan 0.000 0.555 51 L N 1.999 123.265 121.223 0.071 0.000 2.046 51 L HA 0.071 4.415 4.340 0.005 0.000 0.208 51 L C 2.687 179.586 176.870 0.047 0.000 1.077 51 L CA 2.267 57.153 54.840 0.077 0.000 0.747 51 L CB -1.569 40.531 42.059 0.069 0.000 0.896 51 L HN 0.971 nan 8.230 nan 0.000 0.432 52 A N -0.636 122.205 122.820 0.034 0.000 1.873 52 A HA -0.283 4.040 4.320 0.005 0.000 0.218 52 A C 2.010 179.600 177.584 0.010 0.000 1.193 52 A CA 2.190 54.237 52.037 0.017 0.000 0.629 52 A CB -1.011 18.000 19.000 0.018 0.000 0.826 52 A HN 0.497 nan 8.150 nan 0.000 0.447 53 D N -0.602 119.812 120.400 0.023 0.000 2.123 53 D HA -0.098 4.545 4.640 0.005 0.000 0.196 53 D C 1.950 178.255 176.300 0.008 0.000 0.992 53 D CA 1.365 55.377 54.000 0.020 0.000 0.833 53 D CB -0.343 40.479 40.800 0.036 0.000 0.954 53 D HN 0.203 nan 8.370 nan 0.000 0.455 54 V N 0.516 120.449 119.914 0.031 0.000 2.427 54 V HA -0.224 3.899 4.120 0.005 0.000 0.248 54 V C 2.232 178.291 176.094 -0.058 0.000 1.051 54 V CA 1.538 63.857 62.300 0.031 0.000 1.048 54 V CB -0.457 31.449 31.823 0.138 0.000 0.666 54 V HN 0.238 nan 8.190 nan 0.000 0.456 55 Q N -0.026 119.737 119.800 -0.063 0.000 2.172 55 Q HA -0.042 4.301 4.340 0.005 0.000 0.200 55 Q C 2.367 178.285 176.000 -0.136 0.000 0.964 55 Q CA 1.368 57.096 55.803 -0.124 0.000 0.855 55 Q CB -0.382 28.307 28.738 -0.082 0.000 0.918 55 Q HN 0.649 nan 8.270 nan 0.000 0.444 56 A N 0.607 123.371 122.820 -0.093 0.000 2.070 56 A HA -0.118 4.205 4.320 0.005 0.000 0.220 56 A C 2.219 179.709 177.584 -0.157 0.000 1.159 56 A CA 0.997 52.976 52.037 -0.096 0.000 0.656 56 A CB -0.507 18.463 19.000 -0.051 0.000 0.800 56 A HN 0.216 nan 8.150 nan 0.000 0.453 57 V N -1.138 118.672 119.914 -0.173 0.000 2.867 57 V HA -0.268 3.855 4.120 0.005 0.000 0.260 57 V C 2.151 178.064 176.094 -0.302 0.000 1.099 57 V CA 1.622 63.796 62.300 -0.210 0.000 1.122 57 V CB -1.090 30.638 31.823 -0.159 0.000 0.708 57 V HN 0.709 nan 8.190 nan 0.000 0.490 58 c N 0.634 118.999 118.600 -0.392 0.000 2.511 58 c HA 0.031 4.604 4.570 0.005 0.000 0.277 58 c C 2.209 175.842 174.090 -0.760 0.000 1.451 58 c CA 0.932 56.837 56.329 -0.707 0.000 1.735 58 c CB -1.453 40.760 42.510 -0.496 0.000 1.704 58 c HN 0.722 nan 8.230 nan 0.000 0.571 59 S N -1.657 113.804 115.700 -0.398 0.000 2.855 59 S HA 0.256 4.729 4.470 0.005 0.000 0.249 59 S C 0.196 174.728 174.600 -0.113 0.000 1.033 59 S CA -0.453 57.619 58.200 -0.213 0.000 1.038 59 S CB -0.011 63.125 63.200 -0.107 0.000 0.960 59 S HN 0.667 nan 8.310 nan 0.000 0.548 60 Q N 1.000 120.691 119.800 -0.182 0.000 3.071 60 Q HA 0.442 4.785 4.340 0.005 0.000 0.204 60 Q C -0.612 175.343 176.000 -0.076 0.000 1.165 60 Q CA -0.913 54.639 55.803 -0.418 0.000 0.372 60 Q CB 0.033 28.184 28.738 -0.977 0.000 5.650 60 Q HN 0.134 nan 8.270 nan 0.000 0.309 61 K N 2.205 122.479 120.400 -0.210 0.000 2.412 61 K HA 0.037 4.360 4.320 0.005 0.000 0.284 61 K C -0.829 175.801 176.600 0.051 0.000 1.046 61 K CA 0.265 56.619 56.287 0.112 0.000 0.999 61 K CB -0.043 32.541 32.500 0.140 0.000 0.941 61 K HN 0.287 nan 8.250 nan 0.000 0.474 62 N N 3.866 122.546 118.700 -0.033 0.000 2.469 62 N HA 0.199 4.942 4.740 0.005 0.000 0.239 62 N C -1.016 174.346 175.510 -0.246 0.000 1.053 62 N CA -0.520 52.312 53.050 -0.363 0.000 0.937 62 N CB 0.369 38.671 38.487 -0.309 0.000 1.163 62 N HN 0.335 nan 8.380 nan 0.000 0.509 63 V N 0.950 120.707 119.914 -0.261 0.000 3.103 63 V HA 0.928 5.051 4.120 0.005 0.000 0.318 63 V C 0.320 176.318 176.094 -0.159 0.000 1.114 63 V CA -1.308 60.898 62.300 -0.156 0.000 1.020 63 V CB 1.091 32.852 31.823 -0.102 0.000 1.085 63 V HN 0.587 nan 8.190 nan 0.000 0.446 64 A N 0.930 123.689 122.820 -0.101 0.000 2.371 64 A HA 0.553 4.876 4.320 0.005 0.000 0.257 64 A C 0.398 177.946 177.584 -0.059 0.000 1.089 64 A CA -0.160 51.831 52.037 -0.078 0.000 0.794 64 A CB -0.119 18.850 19.000 -0.051 0.000 1.029 64 A HN 1.148 nan 8.150 nan 0.000 0.488 65 c N 1.552 120.127 118.600 -0.041 0.000 2.500 65 c HA 0.289 4.862 4.570 0.005 0.000 0.367 65 c C 1.971 176.064 174.090 0.004 0.000 1.283 65 c CA -0.727 55.597 56.329 -0.008 0.000 2.456 65 c CB 0.668 43.188 42.510 0.017 0.000 2.457 65 c HN 0.959 nan 8.230 nan 0.000 0.632 66 K N 1.689 122.107 120.400 0.029 0.000 2.147 66 K HA -0.111 4.213 4.320 0.005 0.000 0.205 66 K C 1.468 178.081 176.600 0.021 0.000 1.049 66 K CA 1.529 57.833 56.287 0.029 0.000 0.936 66 K CB -0.408 32.123 32.500 0.051 0.000 0.722 66 K HN 0.807 nan 8.250 nan 0.000 0.446 67 N N -0.775 117.937 118.700 0.020 0.000 2.398 67 N HA -0.031 4.713 4.740 0.005 0.000 0.188 67 N C 1.042 176.549 175.510 -0.006 0.000 1.122 67 N CA 0.661 53.713 53.050 0.002 0.000 0.866 67 N CB 0.535 39.012 38.487 -0.016 0.000 0.970 67 N HN 0.150 nan 8.380 nan 0.000 0.462 68 G N 0.492 109.288 108.800 -0.006 0.000 2.232 68 G HA2 -0.281 3.683 3.960 0.005 0.000 0.226 68 G HA3 -0.281 3.683 3.960 0.005 0.000 0.226 68 G C -0.048 174.843 174.900 -0.015 0.000 0.996 68 G CA -0.256 44.837 45.100 -0.011 0.000 0.626 68 G HN 0.435 nan 8.290 nan 0.000 0.509 69 Q N 0.586 120.378 119.800 -0.014 0.000 2.479 69 Q HA 0.406 4.749 4.340 0.005 0.000 0.267 69 Q C 1.369 177.355 176.000 -0.025 0.000 1.071 69 Q CA 1.109 56.904 55.803 -0.013 0.000 0.935 69 Q CB 0.387 29.120 28.738 -0.008 0.000 1.295 69 Q HN 0.542 nan 8.270 nan 0.000 0.476 70 T N -2.313 112.226 114.554 -0.024 0.000 3.248 70 T HA 0.096 4.449 4.350 0.005 0.000 0.271 70 T C 0.284 174.943 174.700 -0.070 0.000 1.005 70 T CA -0.449 61.619 62.100 -0.054 0.000 0.902 70 T CB -0.142 68.702 68.868 -0.041 0.000 1.102 70 T HN 0.654 nan 8.240 nan 0.000 0.548 71 N N 0.095 118.777 118.700 -0.030 0.000 2.275 71 N HA 0.140 4.884 4.740 0.005 0.000 0.236 71 N C -0.438 175.075 175.510 0.005 0.000 1.154 71 N CA -0.415 52.662 53.050 0.046 0.000 0.866 71 N CB -0.480 38.091 38.487 0.140 0.000 1.093 71 N HN 0.275 nan 8.380 nan 0.000 0.515 72 c N 1.152 119.659 118.600 -0.156 0.000 2.401 72 c HA 0.538 5.111 4.570 0.005 0.000 0.365 72 c C -0.555 173.328 174.090 -0.346 0.000 1.250 72 c CA -0.299 55.954 56.329 -0.126 0.000 2.131 72 c CB -0.809 41.647 42.510 -0.089 0.000 2.445 72 c HN 0.348 nan 8.230 nan 0.000 0.550 73 Y N 0.855 121.087 120.300 -0.115 0.000 2.499 73 Y HA 0.531 5.085 4.550 0.005 0.000 0.347 73 Y C 0.045 175.854 175.900 -0.151 0.000 0.987 73 Y CA -0.574 57.454 58.100 -0.119 0.000 1.044 73 Y CB 1.155 39.539 38.460 -0.128 0.000 1.245 73 Y HN 0.608 nan 8.280 nan 0.000 0.461 74 Q N 1.547 121.346 119.800 -0.002 0.000 2.312 74 Q HA 0.517 4.860 4.340 0.005 0.000 0.263 74 Q C -0.810 175.159 176.000 -0.052 0.000 0.995 74 Q CA -0.938 54.846 55.803 -0.032 0.000 0.853 74 Q CB 1.381 30.103 28.738 -0.028 0.000 1.300 74 Q HN 0.796 nan 8.270 nan 0.000 0.448 75 S N 3.159 118.853 115.700 -0.010 0.000 2.533 75 S HA 0.062 4.535 4.470 0.005 0.000 0.282 75 S C 0.454 175.156 174.600 0.170 0.000 1.304 75 S CA -0.405 57.791 58.200 -0.008 0.000 1.063 75 S CB 0.307 63.526 63.200 0.032 0.000 0.881 75 S HN 0.654 nan 8.310 nan 0.000 0.493 76 Y N 2.670 123.049 120.300 0.131 0.000 2.207 76 Y HA -0.054 4.499 4.550 0.006 0.000 0.287 76 Y C 1.910 177.950 175.900 0.234 0.000 1.156 76 Y CA 0.807 58.989 58.100 0.137 0.000 1.182 76 Y CB -1.056 37.452 38.460 0.079 0.000 0.979 76 Y HN 0.893 nan 8.280 nan 0.000 0.521 77 S N -0.844 115.048 115.700 0.319 0.000 2.718 77 S HA 0.500 4.973 4.470 0.005 0.000 0.300 77 S C 0.136 174.698 174.600 -0.063 0.000 1.117 77 S CA -0.486 57.813 58.200 0.164 0.000 1.002 77 S CB 1.760 65.018 63.200 0.097 0.000 1.092 77 S HN 0.245 nan 8.310 nan 0.000 0.542 78 T N -0.171 114.189 114.554 -0.325 0.000 2.868 78 T HA 0.578 4.931 4.350 0.005 0.000 0.292 78 T C -0.023 174.589 174.700 -0.147 0.000 1.028 78 T CA -0.611 61.217 62.100 -0.454 0.000 1.059 78 T CB -0.038 68.595 68.868 -0.390 0.000 0.991 78 T HN 0.696 nan 8.240 nan 0.000 0.531 79 M N 1.449 120.998 119.600 -0.085 0.000 2.572 79 M HA 0.391 4.875 4.480 0.005 0.000 0.299 79 M C 0.067 176.385 176.300 0.029 0.000 1.205 79 M CA -0.960 54.341 55.300 0.000 0.000 0.876 79 M CB 2.558 35.181 32.600 0.039 0.000 1.728 79 M HN 0.720 nan 8.290 nan 0.000 0.458 80 S N 2.518 118.258 115.700 0.066 0.000 2.465 80 S HA 0.525 4.998 4.470 0.005 0.000 0.280 80 S C -0.777 173.924 174.600 0.167 0.000 1.232 80 S CA -0.548 57.717 58.200 0.109 0.000 1.066 80 S CB -0.549 62.724 63.200 0.122 0.000 0.929 80 S HN 0.477 nan 8.310 nan 0.000 0.494 81 I N 2.096 122.749 120.570 0.138 0.000 2.969 81 I HA 0.688 4.862 4.170 0.005 0.000 0.307 81 I C -0.620 175.540 176.117 0.073 0.000 1.149 81 I CA -0.515 60.823 61.300 0.064 0.000 1.008 81 I CB 2.176 40.207 38.000 0.052 0.000 1.232 81 I HN 0.311 nan 8.210 nan 0.000 0.435 82 T N 2.555 117.113 114.554 0.006 0.000 2.809 82 T HA 0.380 4.733 4.350 0.005 0.000 0.284 82 T C -1.219 173.509 174.700 0.047 0.000 0.992 82 T CA -0.098 62.034 62.100 0.053 0.000 0.957 82 T CB 0.744 69.641 68.868 0.048 0.000 0.942 82 T HN 0.815 nan 8.240 nan 0.000 0.439 83 D N 1.945 122.363 120.400 0.030 0.000 2.249 83 D HA 0.358 5.001 4.640 0.005 0.000 0.246 83 D C -0.650 175.690 176.300 0.068 0.000 1.114 83 D CA -0.350 53.653 54.000 0.006 0.000 0.854 83 D CB 0.516 41.322 40.800 0.010 0.000 1.132 83 D HN 0.440 nan 8.370 nan 0.000 0.461 84 c N 5.433 124.064 118.600 0.051 0.000 2.264 84 c HA 0.573 5.146 4.570 0.005 0.000 0.324 84 c C -0.058 174.117 174.090 0.141 0.000 1.267 84 c CA -0.816 55.568 56.329 0.091 0.000 1.618 84 c CB -0.300 42.202 42.510 -0.013 0.000 2.278 84 c HN 0.516 nan 8.230 nan 0.000 0.499 85 R N 2.187 122.845 120.500 0.263 0.000 2.561 85 R HA 0.331 4.674 4.340 0.005 0.000 0.297 85 R C -0.462 176.018 176.300 0.300 0.000 0.969 85 R CA -0.539 55.724 56.100 0.272 0.000 0.879 85 R CB 1.838 32.220 30.300 0.137 0.000 1.178 85 R HN 0.743 nan 8.270 nan 0.000 0.445 86 E N 2.026 122.340 120.200 0.190 0.000 2.502 86 E HA -0.055 4.298 4.350 0.005 0.000 0.261 86 E C 0.238 176.789 176.600 -0.081 0.000 0.974 86 E CA 0.715 57.013 56.400 -0.170 0.000 0.936 86 E CB 0.714 30.312 29.700 -0.169 0.000 0.926 86 E HN 0.492 nan 8.360 nan 0.000 0.459 87 T N -0.097 114.380 114.554 -0.128 0.000 2.849 87 T HA 0.242 4.595 4.350 0.005 0.000 0.284 87 T C 1.360 176.026 174.700 -0.056 0.000 1.004 87 T CA -0.438 61.629 62.100 -0.056 0.000 1.021 87 T CB 1.569 70.408 68.868 -0.049 0.000 1.013 87 T HN 0.468 nan 8.240 nan 0.000 0.527 88 G N 0.497 109.280 108.800 -0.028 0.000 2.462 88 G HA2 -0.099 3.864 3.960 0.005 0.000 0.220 88 G HA3 -0.099 3.864 3.960 0.005 0.000 0.220 88 G C 1.089 175.971 174.900 -0.030 0.000 1.121 88 G CA 0.671 45.757 45.100 -0.023 0.000 0.758 88 G HN 1.088 nan 8.290 nan 0.000 0.559 89 S N -0.635 115.043 115.700 -0.036 0.000 2.560 89 S HA 0.562 5.036 4.470 0.005 0.000 0.227 89 S C -0.018 174.549 174.600 -0.056 0.000 1.280 89 S CA -0.156 58.023 58.200 -0.036 0.000 1.260 89 S CB 0.577 63.761 63.200 -0.027 0.000 1.002 89 S HN 0.179 nan 8.310 nan 0.000 0.509 90 S N 1.117 116.773 115.700 -0.073 0.000 2.526 90 S HA 0.751 5.224 4.470 0.005 0.000 0.293 90 S C -1.100 173.458 174.600 -0.071 0.000 1.092 90 S CA -0.561 57.575 58.200 -0.107 0.000 0.980 90 S CB 1.517 64.594 63.200 -0.205 0.000 1.048 90 S HN 0.634 nan 8.310 nan 0.000 0.483 91 K N 2.839 123.208 120.400 -0.051 0.000 2.580 91 K HA 0.158 4.481 4.320 0.005 0.000 0.258 91 K C -1.844 174.777 176.600 0.035 0.000 0.936 91 K CA -0.671 55.618 56.287 0.003 0.000 0.852 91 K CB 0.901 33.403 32.500 0.003 0.000 1.329 91 K HN 0.709 nan 8.250 nan 0.000 0.430 92 Y N 5.619 125.900 120.300 -0.031 0.000 2.811 92 Y HA -0.020 4.529 4.550 -0.001 0.000 0.334 92 Y C -1.404 174.488 175.900 -0.013 0.000 1.247 92 Y CA -0.323 57.768 58.100 -0.015 0.000 1.526 92 Y CB 0.825 39.283 38.460 -0.004 0.000 1.284 92 Y HN 0.515 nan 8.280 nan 0.000 0.586 93 P HA 0.015 nan 4.420 nan 0.000 0.245 93 P C -0.823 176.284 177.300 -0.320 0.000 1.203 93 P CA 0.540 63.077 63.100 -0.938 0.000 0.792 93 P CB 0.198 31.343 31.700 -0.924 0.000 0.997 94 N N 0.453 119.043 118.700 -0.183 0.000 3.050 94 N HA 0.112 4.856 4.740 0.005 0.000 0.289 94 N C -0.268 175.202 175.510 -0.066 0.000 1.209 94 N CA -0.116 52.875 53.050 -0.098 0.000 1.154 94 N CB -0.680 37.758 38.487 -0.081 0.000 1.444 94 N HN 0.116 nan 8.380 nan 0.000 0.529 95 c N 1.342 119.921 118.600 -0.034 0.000 2.637 95 c HA 0.638 5.211 4.570 0.005 0.000 0.418 95 c C 1.075 175.081 174.090 -0.140 0.000 1.319 95 c CA -0.817 55.464 56.329 -0.080 0.000 1.949 95 c CB -0.973 41.576 42.510 0.064 0.000 2.639 95 c HN 0.638 nan 8.230 nan 0.000 0.594 96 A N 2.888 125.502 122.820 -0.343 0.000 2.401 96 A HA 0.902 5.225 4.320 0.005 0.000 0.310 96 A C -1.424 175.845 177.584 -0.524 0.000 1.075 96 A CA -0.361 51.527 52.037 -0.249 0.000 0.746 96 A CB 0.836 19.755 19.000 -0.135 0.000 1.277 96 A HN 0.807 nan 8.150 nan 0.000 0.425 97 Y N -0.075 120.248 120.300 0.038 0.000 2.588 97 Y HA 0.559 5.112 4.550 0.005 0.000 0.343 97 Y C 0.001 175.934 175.900 0.055 0.000 1.065 97 Y CA -0.725 57.406 58.100 0.051 0.000 1.038 97 Y CB 2.300 40.801 38.460 0.070 0.000 1.297 97 Y HN 0.699 nan 8.280 nan 0.000 0.467 98 K N 1.128 121.669 120.400 0.234 0.000 2.235 98 K HA 0.543 4.866 4.320 0.005 0.000 0.266 98 K C -1.134 175.565 176.600 0.165 0.000 0.980 98 K CA -0.385 55.994 56.287 0.152 0.000 0.849 98 K CB 1.038 33.599 32.500 0.102 0.000 1.098 98 K HN 0.718 nan 8.250 nan 0.000 0.445 99 T N 2.798 117.437 114.554 0.142 0.000 2.806 99 T HA 0.241 4.595 4.350 0.005 0.000 0.290 99 T C -0.696 174.049 174.700 0.075 0.000 0.966 99 T CA -0.222 61.958 62.100 0.133 0.000 1.060 99 T CB 1.219 70.174 68.868 0.144 0.000 0.927 99 T HN 0.546 nan 8.240 nan 0.000 0.485 100 T N 3.451 118.040 114.554 0.060 0.000 3.008 100 T HA 0.286 4.640 4.350 0.005 0.000 0.328 100 T C -0.416 174.294 174.700 0.016 0.000 1.020 100 T CA -0.754 61.367 62.100 0.035 0.000 1.043 100 T CB 1.321 70.214 68.868 0.043 0.000 1.010 100 T HN 0.524 nan 8.240 nan 0.000 0.466 101 Q N 2.534 122.329 119.800 -0.009 0.000 2.299 101 Q HA 0.771 5.114 4.340 0.005 0.000 0.246 101 Q C -0.693 175.309 176.000 0.002 0.000 0.935 101 Q CA -0.166 55.626 55.803 -0.020 0.000 0.887 101 Q CB 0.879 29.575 28.738 -0.069 0.000 1.223 101 Q HN 0.883 nan 8.270 nan 0.000 0.439 102 A N 3.208 126.038 122.820 0.017 0.000 2.549 102 A HA 0.537 4.860 4.320 0.005 0.000 0.291 102 A C -1.697 175.902 177.584 0.024 0.000 1.034 102 A CA -0.946 51.102 52.037 0.018 0.000 0.655 102 A CB 0.967 19.983 19.000 0.026 0.000 1.299 102 A HN 0.822 nan 8.150 nan 0.000 0.427 103 N N 0.658 119.363 118.700 0.008 0.000 2.476 103 N HA 0.592 5.336 4.740 0.005 0.000 0.257 103 N C -0.870 174.617 175.510 -0.037 0.000 0.970 103 N CA -0.360 52.683 53.050 -0.012 0.000 0.938 103 N CB 1.497 39.969 38.487 -0.026 0.000 1.144 103 N HN 0.577 nan 8.380 nan 0.000 0.500 104 K N 0.513 120.889 120.400 -0.039 0.000 2.466 104 K HA 0.421 4.744 4.320 0.005 0.000 0.260 104 K C -1.297 175.242 176.600 -0.101 0.000 1.011 104 K CA -0.921 55.340 56.287 -0.043 0.000 0.871 104 K CB 1.297 33.831 32.500 0.057 0.000 1.404 104 K HN 0.433 nan 8.250 nan 0.000 0.450 105 H N 1.263 120.357 119.070 0.041 0.000 2.800 105 H HA 0.199 4.758 4.556 0.005 0.000 0.291 105 H C -0.035 175.291 175.328 -0.004 0.000 1.076 105 H CA -0.501 55.562 56.048 0.025 0.000 1.452 105 H CB -0.018 29.759 29.762 0.024 0.000 1.461 105 H HN 0.415 nan 8.280 nan 0.000 0.488 106 I N 1.116 121.719 120.570 0.054 0.000 2.581 106 I HA 0.367 4.540 4.170 0.005 0.000 0.288 106 I C -0.533 175.471 176.117 -0.188 0.000 1.047 106 I CA -0.266 60.983 61.300 -0.083 0.000 1.374 106 I CB 0.819 38.775 38.000 -0.073 0.000 1.423 106 I HN 0.449 nan 8.210 nan 0.000 0.549 107 I N 6.843 127.181 120.570 -0.388 0.000 2.439 107 I HA 0.436 4.609 4.170 0.005 0.000 0.285 107 I C -0.455 175.366 176.117 -0.494 0.000 1.021 107 I CA -0.816 60.297 61.300 -0.313 0.000 1.091 107 I CB 1.817 39.694 38.000 -0.205 0.000 1.242 107 I HN 0.595 nan 8.210 nan 0.000 0.439 108 V N 2.698 122.412 119.914 -0.332 0.000 2.914 108 V HA 0.940 5.063 4.120 0.005 0.000 0.314 108 V C -0.176 175.828 176.094 -0.150 0.000 1.084 108 V CA -0.745 61.357 62.300 -0.331 0.000 0.963 108 V CB 1.781 33.381 31.823 -0.373 0.000 1.025 108 V HN 0.715 nan 8.190 nan 0.000 0.432 109 A N 1.784 124.545 122.820 -0.098 0.000 2.301 109 A HA 0.809 5.132 4.320 0.005 0.000 0.312 109 A C -0.079 177.417 177.584 -0.148 0.000 1.182 109 A CA -0.328 51.707 52.037 -0.002 0.000 0.826 109 A CB 0.468 19.556 19.000 0.147 0.000 1.134 109 A HN 1.230 nan 8.150 nan 0.000 0.501 110 c N 1.223 119.695 118.600 -0.215 0.000 2.667 110 c HA 0.958 5.531 4.570 0.005 0.000 0.323 110 c C -0.089 173.637 174.090 -0.607 0.000 1.214 110 c CA -0.450 55.518 56.329 -0.602 0.000 1.721 110 c CB 1.226 43.042 42.510 -1.158 0.000 2.275 110 c HN 1.060 nan 8.230 nan 0.000 0.491 111 E N 0.166 120.013 120.200 -0.589 0.000 2.427 111 E HA 0.553 4.906 4.350 0.005 0.000 0.279 111 E C -0.262 176.333 176.600 -0.008 0.000 1.120 111 E CA -0.176 56.143 56.400 -0.135 0.000 0.869 111 E CB 0.798 30.488 29.700 -0.017 0.000 1.393 111 E HN 1.839 nan 8.360 nan 0.000 0.443 112 G N 0.748 109.627 108.800 0.131 0.000 2.782 112 G HA2 -0.228 3.735 3.960 0.005 0.000 0.228 112 G HA3 -0.228 3.735 3.960 0.005 0.000 0.228 112 G C -0.989 173.993 174.900 0.136 0.000 1.372 112 G CA -0.103 45.056 45.100 0.098 0.000 0.862 112 G HN 0.789 nan 8.290 nan 0.000 0.547 113 N N 0.920 119.664 118.700 0.074 0.000 2.519 113 N HA 0.501 5.244 4.740 0.005 0.000 0.286 113 N C -1.838 173.693 175.510 0.035 0.000 1.079 113 N CA -1.027 52.059 53.050 0.060 0.000 0.878 113 N CB 1.502 40.011 38.487 0.037 0.000 1.375 113 N HN 0.735 nan 8.380 nan 0.000 0.514 114 P HA -0.013 nan 4.420 nan 0.000 0.270 114 P C -1.026 176.323 177.300 0.082 0.000 1.223 114 P CA -0.011 63.116 63.100 0.045 0.000 0.785 114 P CB 0.700 32.411 31.700 0.019 0.000 0.923 115 Y N 2.121 122.375 120.300 -0.078 0.000 2.624 115 Y HA 0.293 4.847 4.550 0.006 0.000 0.354 115 Y C 0.370 176.183 175.900 -0.146 0.000 1.051 115 Y CA -0.273 57.763 58.100 -0.107 0.000 1.377 115 Y CB -0.387 37.995 38.460 -0.130 0.000 1.168 115 Y HN 0.238 nan 8.280 nan 0.000 0.525 116 V N 4.090 123.840 119.914 -0.273 0.000 3.126 116 V HA 0.752 4.875 4.120 0.005 0.000 0.314 116 V C -2.928 172.890 176.094 -0.460 0.000 1.138 116 V CA -3.422 58.690 62.300 -0.313 0.000 1.034 116 V CB 2.054 33.769 31.823 -0.181 0.000 1.075 116 V HN 0.430 nan 8.190 nan 0.000 0.442 117 P HA 0.275 nan 4.420 nan 0.000 0.268 117 P C 0.324 177.204 177.300 -0.701 0.000 1.204 117 P CA 0.344 62.922 63.100 -0.870 0.000 0.768 117 P CB 0.931 31.690 31.700 -1.568 0.000 0.842 118 V N -0.307 119.391 119.914 -0.360 0.000 3.337 118 V HA 0.437 4.561 4.120 0.005 0.000 0.307 118 V C -0.348 175.927 176.094 0.302 0.000 1.505 118 V CA 0.021 62.326 62.300 0.009 0.000 1.072 118 V CB -0.738 31.079 31.823 -0.010 0.000 0.929 118 V HN 0.625 nan 8.190 nan 0.000 0.455 119 H N -0.261 118.946 119.070 0.228 0.000 3.151 119 H HA 0.500 5.059 4.556 0.005 0.000 0.333 119 H C -2.278 173.243 175.328 0.321 0.000 1.093 119 H CA -0.809 55.430 56.048 0.318 0.000 1.342 119 H CB 1.403 31.241 29.762 0.127 0.000 1.983 119 H HN 0.128 nan 8.280 nan 0.000 0.503 120 F N 4.804 124.444 119.950 -0.516 0.000 2.390 120 F HA 0.224 4.755 4.527 0.006 0.000 0.361 120 F C 0.774 176.037 175.800 -0.896 0.000 1.124 120 F CA -0.167 57.445 58.000 -0.648 0.000 1.149 120 F CB 0.837 39.127 39.000 -1.184 0.000 1.160 120 F HN 0.814 nan 8.300 nan 0.000 0.501 121 D N 3.512 123.503 120.400 -0.681 0.000 2.144 121 D HA 0.323 4.966 4.640 0.005 0.000 0.207 121 D C 0.131 176.389 176.300 -0.070 0.000 0.970 121 D CA 1.409 55.238 54.000 -0.285 0.000 0.853 121 D CB 0.384 41.103 40.800 -0.134 0.000 1.007 121 D HN 0.608 nan 8.370 nan 0.000 0.469 122 A N -1.674 121.049 122.820 -0.162 0.000 2.410 122 A HA 0.623 4.947 4.320 0.005 0.000 0.300 122 A C -1.403 176.200 177.584 0.032 0.000 1.077 122 A CA -0.586 51.484 52.037 0.056 0.000 0.610 122 A CB 0.761 19.784 19.000 0.037 0.000 1.371 122 A HN -0.042 nan 8.150 nan 0.000 0.510 123 S N -1.091 114.689 115.700 0.133 0.000 2.541 123 S HA 0.746 5.219 4.470 0.005 0.000 0.280 123 S C -0.743 173.917 174.600 0.101 0.000 1.112 123 S CA -0.395 57.882 58.200 0.128 0.000 0.925 123 S CB 1.714 65.035 63.200 0.202 0.000 1.067 123 S HN 1.212 nan 8.310 nan 0.000 0.479 124 V N 0.000 119.986 119.914 0.119 0.000 2.409 124 V HA 0.000 4.123 4.120 0.005 0.000 0.244 124 V CA 0.000 62.378 62.300 0.130 0.000 1.235 124 V CB 0.000 31.881 31.823 0.096 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556