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 1bsr_1_B DATA FIRST_RESID 1 DATA SEQUENCE KESAAAKFER QHMDSGNSPS SSSNYcNLMM CCRKMTQGKc KPVNTFVHES DATA SEQUENCE LADVKAVcSQ KKVTcKNGQT NcYQSKSTMR ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QVEKHIIVAc GGKPSVPVHF 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 0.000 176.609 176.600 0.015 0.000 0.988 1 K CA 0.000 56.295 56.287 0.013 0.000 0.838 1 K CB 0.000 32.508 32.500 0.013 0.000 1.064 2 E N 1.319 121.529 120.200 0.016 0.000 2.133 2 E HA 0.318 4.668 4.350 0.000 0.000 0.274 2 E C -0.443 176.171 176.600 0.023 0.000 0.930 2 E CA -0.368 56.043 56.400 0.019 0.000 0.770 2 E CB 1.026 30.736 29.700 0.017 0.000 1.104 2 E HN 0.575 nan 8.360 nan 0.000 0.403 3 S N 2.840 118.555 115.700 0.026 0.000 2.608 3 S HA 0.254 4.724 4.470 0.000 0.000 0.261 3 S C 1.249 175.874 174.600 0.042 0.000 1.314 3 S CA -0.082 58.135 58.200 0.028 0.000 0.992 3 S CB 1.580 64.794 63.200 0.024 0.000 0.935 3 S HN 0.628 nan 8.310 nan 0.000 0.564 4 A N 1.495 124.339 122.820 0.040 0.000 1.940 4 A HA 0.115 4.435 4.320 0.000 0.000 0.219 4 A C 2.387 180.027 177.584 0.093 0.000 1.176 4 A CA 1.834 53.908 52.037 0.061 0.000 0.631 4 A CB -1.688 17.337 19.000 0.042 0.000 0.814 4 A HN 1.319 nan 8.150 nan 0.000 0.446 5 A N -0.138 122.722 122.820 0.066 0.000 1.877 5 A HA 0.160 4.480 4.320 0.000 0.000 0.216 5 A C 2.515 180.183 177.584 0.140 0.000 1.186 5 A CA 2.101 54.187 52.037 0.081 0.000 0.620 5 A CB -1.033 17.985 19.000 0.030 0.000 0.822 5 A HN 1.072 nan 8.150 nan 0.000 0.443 6 A N -0.334 122.540 122.820 0.091 0.000 1.933 6 A HA -0.162 4.158 4.320 0.000 0.000 0.218 6 A C 2.135 179.767 177.584 0.080 0.000 1.175 6 A CA 1.996 54.078 52.037 0.076 0.000 0.628 6 A CB -0.438 18.587 19.000 0.042 0.000 0.814 6 A HN 0.562 nan 8.150 nan 0.000 0.444 7 K N -1.500 118.952 120.400 0.088 0.000 2.057 7 K HA -0.150 4.170 4.320 0.000 0.000 0.207 7 K C 1.800 178.455 176.600 0.093 0.000 1.049 7 K CA 1.603 57.930 56.287 0.066 0.000 0.931 7 K CB -0.326 32.216 32.500 0.070 0.000 0.714 7 K HN 0.415 nan 8.250 nan 0.000 0.440 8 F N 2.231 122.209 119.950 0.047 0.000 2.134 8 F HA -0.146 4.381 4.527 0.000 0.000 0.299 8 F C 1.784 177.633 175.800 0.082 0.000 1.097 8 F CA 1.678 59.748 58.000 0.117 0.000 1.264 8 F CB -0.010 39.055 39.000 0.109 0.000 1.001 8 F HN 0.121 nan 8.300 nan 0.000 0.479 9 E N -0.047 120.276 120.200 0.205 0.000 2.118 9 E HA -0.272 4.078 4.350 0.000 0.000 0.195 9 E C 2.325 178.890 176.600 -0.059 0.000 0.992 9 E CA 1.250 57.695 56.400 0.076 0.000 0.804 9 E CB -0.304 29.460 29.700 0.108 0.000 0.741 9 E HN 0.417 nan 8.360 nan 0.000 0.458 10 R N 0.932 121.396 120.500 -0.060 0.000 2.075 10 R HA -0.151 4.190 4.340 0.000 0.000 0.232 10 R C 2.182 178.368 176.300 -0.191 0.000 1.126 10 R CA 1.474 57.516 56.100 -0.096 0.000 0.963 10 R CB 0.089 30.350 30.300 -0.064 0.000 0.858 10 R HN 0.196 nan 8.270 nan 0.000 0.435 11 Q N -1.340 118.277 119.800 -0.305 0.000 2.137 11 Q HA -0.087 4.253 4.340 0.000 0.000 0.198 11 Q C 1.134 176.685 176.000 -0.748 0.000 0.960 11 Q CA 0.897 56.364 55.803 -0.558 0.000 0.847 11 Q CB 0.330 28.611 28.738 -0.762 0.000 0.915 11 Q HN 0.587 nan 8.270 nan 0.000 0.448 12 H N -1.854 116.979 119.070 -0.395 0.000 2.986 12 H HA 0.255 4.811 4.556 0.000 0.000 0.267 12 H C 0.081 175.225 175.328 -0.306 0.000 1.072 12 H CA 0.064 55.849 56.048 -0.439 0.000 1.202 12 H CB 0.863 30.112 29.762 -0.855 0.000 1.535 12 H HN 0.094 nan 8.280 nan 0.000 0.522 13 M N 1.311 120.825 119.600 -0.144 0.000 2.205 13 M HA 0.208 4.688 4.480 0.000 0.000 0.344 13 M C -0.515 175.766 176.300 -0.032 0.000 1.085 13 M CA -0.334 54.939 55.300 -0.046 0.000 1.001 13 M CB 1.626 34.233 32.600 0.013 0.000 1.626 13 M HN -0.041 nan 8.290 nan 0.000 0.442 14 D N 1.853 122.244 120.400 -0.014 0.000 2.846 14 D HA 0.231 4.871 4.640 0.000 0.000 0.279 14 D C -0.885 175.416 176.300 0.002 0.000 1.222 14 D CA 0.008 54.002 54.000 -0.011 0.000 0.769 14 D CB 0.758 41.547 40.800 -0.019 0.000 1.299 14 D HN 0.385 nan 8.370 nan 0.000 0.537 15 S N -0.261 115.444 115.700 0.010 0.000 2.562 15 S HA 0.468 4.938 4.470 0.000 0.000 0.281 15 S C 1.462 176.069 174.600 0.011 0.000 1.333 15 S CA 0.252 58.461 58.200 0.015 0.000 1.052 15 S CB 1.161 64.373 63.200 0.020 0.000 0.884 15 S HN 0.659 nan 8.310 nan 0.000 0.506 16 G N 1.602 110.409 108.800 0.011 0.000 2.283 16 G HA2 -0.280 3.680 3.960 0.000 0.000 0.280 16 G HA3 -0.280 3.680 3.960 0.000 0.000 0.280 16 G C -0.214 174.692 174.900 0.009 0.000 1.029 16 G CA 0.526 45.632 45.100 0.010 0.000 0.840 16 G HN 0.882 nan 8.290 nan 0.000 0.505 17 N N -1.328 117.377 118.700 0.008 0.000 2.416 17 N HA 0.691 5.432 4.740 0.000 0.000 0.276 17 N C -0.811 174.703 175.510 0.006 0.000 1.261 17 N CA 0.246 53.301 53.050 0.008 0.000 0.790 17 N CB 1.991 40.481 38.487 0.006 0.000 1.554 17 N HN 0.363 nan 8.380 nan 0.000 0.481 18 S N 1.040 116.744 115.700 0.007 0.000 2.569 18 S HA 0.585 5.055 4.470 0.000 0.000 0.280 18 S C -2.072 172.531 174.600 0.004 0.000 1.111 18 S CA -1.568 56.635 58.200 0.005 0.000 0.887 18 S CB 1.324 64.528 63.200 0.006 0.000 1.095 18 S HN 0.489 nan 8.310 nan 0.000 0.476 19 P HA -0.103 nan 4.420 nan 0.000 0.217 19 P C 1.254 178.556 177.300 0.003 0.000 1.148 19 P CA 1.415 64.515 63.100 0.001 0.000 0.828 19 P CB -0.050 31.649 31.700 -0.002 0.000 0.783 20 S N -2.450 113.252 115.700 0.002 0.000 2.527 20 S HA 0.036 4.507 4.470 0.000 0.000 0.222 20 S C 1.259 175.862 174.600 0.005 0.000 0.985 20 S CA -0.064 58.136 58.200 0.001 0.000 0.921 20 S CB -0.915 62.284 63.200 -0.002 0.000 0.772 20 S HN -0.006 nan 8.310 nan 0.000 0.529 21 S N 2.164 117.870 115.700 0.011 0.000 2.670 21 S HA 0.216 4.686 4.470 0.000 0.000 0.328 21 S C 0.981 175.599 174.600 0.031 0.000 1.179 21 S CA -0.381 57.830 58.200 0.019 0.000 1.194 21 S CB -0.646 62.567 63.200 0.021 0.000 1.359 21 S HN 0.498 nan 8.310 nan 0.000 0.555 22 S N 3.065 118.778 115.700 0.021 0.000 2.469 22 S HA -0.102 4.368 4.470 0.000 0.000 0.238 22 S C 2.071 176.707 174.600 0.059 0.000 0.998 22 S CA 1.111 59.326 58.200 0.026 0.000 0.957 22 S CB -0.155 63.033 63.200 -0.020 0.000 0.764 22 S HN 0.938 nan 8.310 nan 0.000 0.514 23 S N 1.717 117.449 115.700 0.054 0.000 2.522 23 S HA 0.031 4.501 4.470 0.000 0.000 0.227 23 S C 1.248 175.905 174.600 0.094 0.000 0.986 23 S CA 0.684 58.927 58.200 0.071 0.000 0.929 23 S CB -0.427 62.804 63.200 0.053 0.000 0.769 23 S HN 0.484 nan 8.310 nan 0.000 0.529 24 N N 0.253 119.004 118.700 0.084 0.000 2.383 24 N HA 0.091 4.832 4.740 0.000 0.000 0.192 24 N C 0.924 176.479 175.510 0.076 0.000 1.141 24 N CA -0.231 52.862 53.050 0.072 0.000 0.851 24 N CB -0.452 38.061 38.487 0.043 0.000 0.976 24 N HN 0.510 nan 8.380 nan 0.000 0.465 25 Y N 0.063 120.353 120.300 -0.017 0.000 2.097 25 Y HA -0.279 4.272 4.550 0.001 0.000 0.282 25 Y C 2.123 177.978 175.900 -0.074 0.000 1.152 25 Y CA 1.712 59.778 58.100 -0.058 0.000 1.136 25 Y CB -0.645 37.780 38.460 -0.059 0.000 0.975 25 Y HN 0.172 nan 8.280 nan 0.000 0.498 26 c N 0.971 119.576 118.600 0.008 0.000 2.429 26 c HA -0.195 4.375 4.570 0.000 0.000 0.277 26 c C 2.543 176.543 174.090 -0.150 0.000 1.262 26 c CA 1.343 57.605 56.329 -0.112 0.000 1.733 26 c CB -1.393 41.174 42.510 0.095 0.000 2.010 26 c HN 0.642 nan 8.230 nan 0.000 0.483 27 N N 1.043 119.746 118.700 0.005 0.000 2.104 27 N HA -0.080 4.660 4.740 0.000 0.000 0.190 27 N C 1.623 177.095 175.510 -0.062 0.000 1.024 27 N CA 1.255 54.339 53.050 0.058 0.000 0.853 27 N CB -0.557 37.979 38.487 0.083 0.000 1.008 27 N HN 0.505 nan 8.380 nan 0.000 0.424 28 L N 0.106 121.246 121.223 -0.138 0.000 2.005 28 L HA -0.078 4.262 4.340 0.000 0.000 0.207 28 L C 2.361 179.068 176.870 -0.273 0.000 1.072 28 L CA 0.869 55.602 54.840 -0.179 0.000 0.744 28 L CB -0.328 41.618 42.059 -0.188 0.000 0.895 28 L HN 0.132 nan 8.230 nan 0.000 0.433 29 M N -0.989 118.320 119.600 -0.485 0.000 2.117 29 M HA -0.181 4.299 4.480 0.000 0.000 0.262 29 M C 2.386 178.527 176.300 -0.266 0.000 1.065 29 M CA 1.718 56.673 55.300 -0.574 0.000 1.114 29 M CB -0.730 31.134 32.600 -1.226 0.000 1.361 29 M HN 0.249 nan 8.290 nan 0.000 0.408 30 M N -0.897 118.570 119.600 -0.222 0.000 2.159 30 M HA -0.200 4.280 4.480 0.000 0.000 0.263 30 M C 2.584 178.852 176.300 -0.053 0.000 1.063 30 M CA 1.267 56.485 55.300 -0.137 0.000 1.110 30 M CB -1.744 30.588 32.600 -0.447 0.000 1.374 30 M HN 0.488 nan 8.290 nan 0.000 0.411 31 C N -0.048 119.221 119.300 -0.053 0.000 2.473 31 C HA -0.189 4.272 4.460 0.000 0.000 0.279 31 C C 3.243 178.218 174.990 -0.025 0.000 1.250 31 C CA 1.384 60.396 59.018 -0.010 0.000 1.713 31 C CB -1.233 26.498 27.740 -0.014 0.000 2.066 31 C HN 0.730 nan 8.230 nan 0.000 0.474 32 C N 1.964 121.225 119.300 -0.064 0.000 2.413 32 C HA -0.028 4.432 4.460 0.000 0.000 0.276 32 C C 2.533 177.503 174.990 -0.032 0.000 1.248 32 C CA 1.027 60.009 59.018 -0.059 0.000 1.742 32 C CB -1.538 26.142 27.740 -0.099 0.000 2.017 32 C HN 0.651 nan 8.230 nan 0.000 0.481 33 R N 0.754 121.242 120.500 -0.020 0.000 2.423 33 R HA 0.075 4.415 4.340 0.000 0.000 0.248 33 R C 0.468 176.785 176.300 0.029 0.000 1.019 33 R CA 0.108 56.224 56.100 0.026 0.000 1.119 33 R CB -0.462 29.900 30.300 0.103 0.000 1.176 33 R HN 0.582 nan 8.270 nan 0.000 0.526 34 K N -0.175 120.236 120.400 0.019 0.000 3.077 34 K HA -0.204 4.117 4.320 0.000 0.000 0.264 34 K C 0.430 177.049 176.600 0.032 0.000 1.008 34 K CA 0.832 57.135 56.287 0.026 0.000 0.740 34 K CB -1.919 30.593 32.500 0.020 0.000 1.273 34 K HN 0.343 nan 8.250 nan 0.000 0.477 35 M N -0.258 119.364 119.600 0.036 0.000 2.419 35 M HA -0.009 4.472 4.480 0.000 0.000 0.252 35 M C 1.006 177.362 176.300 0.093 0.000 1.143 35 M CA 0.707 56.031 55.300 0.040 0.000 0.985 35 M CB 0.417 33.020 32.600 0.005 0.000 1.489 35 M HN 0.261 nan 8.290 nan 0.000 0.484 36 T N -3.905 110.720 114.554 0.117 0.000 3.200 36 T HA 0.173 4.523 4.350 0.000 0.000 0.284 36 T C 0.279 175.109 174.700 0.216 0.000 1.009 36 T CA -0.392 61.829 62.100 0.201 0.000 0.907 36 T CB 0.106 69.107 68.868 0.222 0.000 1.120 36 T HN 0.237 nan 8.240 nan 0.000 0.534 37 Q N 1.252 121.123 119.800 0.119 0.000 2.402 37 Q HA 0.448 4.788 4.340 0.000 0.000 0.238 37 Q C 1.297 177.286 176.000 -0.019 0.000 1.126 37 Q CA 0.800 56.659 55.803 0.093 0.000 0.904 37 Q CB -0.522 28.246 28.738 0.050 0.000 1.357 37 Q HN 0.701 nan 8.270 nan 0.000 0.491 38 G N 3.532 112.263 108.800 -0.115 0.000 2.225 38 G HA2 -0.307 3.653 3.960 0.000 0.000 0.254 38 G HA3 -0.307 3.653 3.960 0.000 0.000 0.254 38 G C -0.199 174.058 174.900 -1.071 0.000 0.988 38 G CA 0.552 45.297 45.100 -0.593 0.000 0.625 38 G HN 0.626 nan 8.290 nan 0.000 0.527 39 K N -1.890 118.088 120.400 -0.703 0.000 2.672 39 K HA 0.636 4.957 4.320 0.000 0.000 0.295 39 K C -1.286 175.325 176.600 0.018 0.000 1.042 39 K CA -0.645 55.420 56.287 -0.370 0.000 0.869 39 K CB 0.627 33.009 32.500 -0.197 0.000 1.541 39 K HN 0.335 nan 8.250 nan 0.000 0.396 40 c N 1.550 120.208 118.600 0.098 0.000 2.271 40 c HA 0.412 4.982 4.570 0.000 0.000 0.323 40 c C -0.107 174.077 174.090 0.156 0.000 1.245 40 c CA -0.557 55.878 56.329 0.177 0.000 1.548 40 c CB 0.160 42.737 42.510 0.111 0.000 2.214 40 c HN 0.850 nan 8.230 nan 0.000 0.477 41 K N 4.487 125.006 120.400 0.198 0.000 2.448 41 K HA 0.095 4.415 4.320 0.000 0.000 0.278 41 K C -1.662 175.066 176.600 0.213 0.000 1.009 41 K CA -0.452 55.921 56.287 0.143 0.000 0.995 41 K CB 0.752 33.308 32.500 0.094 0.000 0.917 41 K HN 0.311 nan 8.250 nan 0.000 0.481 42 P HA -0.106 nan 4.420 nan 0.000 0.215 42 P C -0.613 176.789 177.300 0.170 0.000 1.157 42 P CA 0.545 63.715 63.100 0.116 0.000 0.859 42 P CB 0.331 32.065 31.700 0.056 0.000 0.786 43 V N -1.337 118.651 119.914 0.123 0.000 3.049 43 V HA 0.567 4.687 4.120 0.000 0.000 0.309 43 V C -0.809 175.280 176.094 -0.008 0.000 1.148 43 V CA -0.574 61.777 62.300 0.085 0.000 0.990 43 V CB 2.183 34.040 31.823 0.056 0.000 1.039 43 V HN -0.020 nan 8.190 nan 0.000 0.430 44 N N 0.348 118.994 118.700 -0.089 0.000 2.745 44 N HA 0.589 5.329 4.740 0.000 0.000 0.256 44 N C -1.472 173.792 175.510 -0.411 0.000 1.268 44 N CA -0.270 52.609 53.050 -0.285 0.000 0.887 44 N CB 2.480 40.750 38.487 -0.361 0.000 1.575 44 N HN 0.649 nan 8.380 nan 0.000 0.496 45 T N 1.976 116.133 114.554 -0.662 0.000 2.824 45 T HA 0.548 4.898 4.350 0.000 0.000 0.282 45 T C -1.186 173.006 174.700 -0.847 0.000 0.993 45 T CA -0.209 61.473 62.100 -0.697 0.000 0.967 45 T CB 0.292 68.571 68.868 -0.982 0.000 0.960 45 T HN 0.262 nan 8.240 nan 0.000 0.441 46 F N 1.639 121.395 119.950 -0.323 0.000 2.443 46 F HA 0.595 5.122 4.527 0.000 0.000 0.335 46 F C 0.115 175.631 175.800 -0.473 0.000 1.104 46 F CA -0.943 56.873 58.000 -0.306 0.000 1.013 46 F CB 1.433 40.348 39.000 -0.142 0.000 1.136 46 F HN 0.175 nan 8.300 nan 0.000 0.470 47 V N 3.616 123.402 119.914 -0.214 0.000 2.435 47 V HA 0.209 4.329 4.120 0.000 0.000 0.290 47 V C 0.309 176.273 176.094 -0.217 0.000 1.030 47 V CA -0.634 61.552 62.300 -0.190 0.000 0.881 47 V CB 1.212 33.032 31.823 -0.005 0.000 0.983 47 V HN 0.741 nan 8.190 nan 0.000 0.445 48 H N 1.579 120.688 119.070 0.065 0.000 2.549 48 H HA 0.300 4.857 4.556 0.000 0.000 0.279 48 H C 0.562 175.907 175.328 0.028 0.000 1.018 48 H CA -0.191 55.881 56.048 0.040 0.000 1.175 48 H CB 0.591 30.355 29.762 0.002 0.000 1.485 48 H HN 0.593 nan 8.280 nan 0.000 0.543 49 E N 1.305 121.567 120.200 0.104 0.000 2.351 49 E HA 0.100 4.451 4.350 0.000 0.000 0.255 49 E C 0.676 177.311 176.600 0.058 0.000 1.188 49 E CA -0.265 56.176 56.400 0.068 0.000 0.940 49 E CB 1.052 30.781 29.700 0.049 0.000 1.094 49 E HN 0.228 nan 8.360 nan 0.000 0.474 50 S N 0.107 115.832 115.700 0.042 0.000 2.585 50 S HA 0.004 4.475 4.470 0.000 0.000 0.273 50 S C 1.110 175.730 174.600 0.032 0.000 1.339 50 S CA -0.601 57.620 58.200 0.035 0.000 1.028 50 S CB 0.609 63.823 63.200 0.023 0.000 0.906 50 S HN 0.485 nan 8.310 nan 0.000 0.528 51 L N 2.533 123.774 121.223 0.030 0.000 2.083 51 L HA 0.056 4.396 4.340 0.000 0.000 0.209 51 L C 2.561 179.441 176.870 0.016 0.000 1.083 51 L CA 2.295 57.150 54.840 0.025 0.000 0.752 51 L CB -1.547 40.525 42.059 0.022 0.000 0.899 51 L HN 0.957 nan 8.230 nan 0.000 0.433 52 A N -0.661 122.166 122.820 0.012 0.000 1.883 52 A HA -0.255 4.065 4.320 0.000 0.000 0.217 52 A C 1.979 179.566 177.584 0.005 0.000 1.186 52 A CA 2.041 54.081 52.037 0.005 0.000 0.624 52 A CB -0.928 18.075 19.000 0.004 0.000 0.822 52 A HN 0.513 nan 8.150 nan 0.000 0.444 53 D N -0.540 119.866 120.400 0.011 0.000 2.117 53 D HA -0.093 4.547 4.640 0.000 0.000 0.197 53 D C 1.952 178.261 176.300 0.015 0.000 0.987 53 D CA 1.383 55.391 54.000 0.013 0.000 0.829 53 D CB -0.286 40.525 40.800 0.018 0.000 0.961 53 D HN 0.219 nan 8.370 nan 0.000 0.460 54 V N 0.539 120.466 119.914 0.022 0.000 2.453 54 V HA -0.174 3.946 4.120 0.000 0.000 0.247 54 V C 2.188 178.287 176.094 0.008 0.000 1.048 54 V CA 1.324 63.641 62.300 0.028 0.000 1.049 54 V CB -0.316 31.535 31.823 0.045 0.000 0.672 54 V HN 0.164 nan 8.190 nan 0.000 0.457 55 K N 0.411 120.810 120.400 -0.001 0.000 2.147 55 K HA -0.114 4.206 4.320 0.000 0.000 0.205 55 K C 2.221 178.797 176.600 -0.040 0.000 1.049 55 K CA 1.388 57.662 56.287 -0.021 0.000 0.936 55 K CB -0.359 32.130 32.500 -0.018 0.000 0.722 55 K HN 0.477 nan 8.250 nan 0.000 0.446 56 A N 0.895 123.698 122.820 -0.028 0.000 2.070 56 A HA -0.088 4.233 4.320 0.000 0.000 0.220 56 A C 2.162 179.718 177.584 -0.046 0.000 1.159 56 A CA 1.018 53.033 52.037 -0.037 0.000 0.656 56 A CB -0.402 18.588 19.000 -0.016 0.000 0.800 56 A HN 0.073 nan 8.150 nan 0.000 0.453 57 V N -1.030 118.866 119.914 -0.030 0.000 2.594 57 V HA -0.288 3.832 4.120 0.000 0.000 0.253 57 V C 2.260 178.300 176.094 -0.091 0.000 1.069 57 V CA 1.714 64.007 62.300 -0.012 0.000 1.082 57 V CB -1.141 30.696 31.823 0.023 0.000 0.680 57 V HN 0.698 nan 8.190 nan 0.000 0.469 58 c N 0.821 119.301 118.600 -0.200 0.000 2.485 58 c HA -0.014 4.556 4.570 0.000 0.000 0.283 58 c C 2.303 175.965 174.090 -0.714 0.000 1.478 58 c CA 1.130 57.140 56.329 -0.532 0.000 1.741 58 c CB -1.656 40.657 42.510 -0.328 0.000 1.675 58 c HN 0.731 nan 8.230 nan 0.000 0.573 59 S N -1.853 113.640 115.700 -0.346 0.000 2.855 59 S HA 0.274 4.745 4.470 0.000 0.000 0.249 59 S C 0.125 174.692 174.600 -0.055 0.000 1.033 59 S CA -0.431 57.641 58.200 -0.214 0.000 1.038 59 S CB 0.078 63.202 63.200 -0.126 0.000 0.960 59 S HN 0.677 nan 8.310 nan 0.000 0.548 60 Q N 1.292 121.101 119.800 0.016 0.000 3.071 60 Q HA 0.422 4.762 4.340 0.000 0.000 0.204 60 Q C -0.531 175.597 176.000 0.212 0.000 1.165 60 Q CA -0.865 55.002 55.803 0.107 0.000 0.372 60 Q CB 0.348 29.136 28.738 0.084 0.000 5.650 60 Q HN 0.286 nan 8.270 nan 0.000 0.309 61 K N 2.213 122.712 120.400 0.165 0.000 2.363 61 K HA 0.012 4.333 4.320 0.000 0.000 0.289 61 K C -0.645 175.975 176.600 0.033 0.000 1.063 61 K CA -0.061 56.287 56.287 0.102 0.000 0.967 61 K CB 0.380 32.905 32.500 0.041 0.000 0.987 61 K HN 0.063 nan 8.250 nan 0.000 0.473 62 K N 4.042 124.406 120.400 -0.060 0.000 2.379 62 K HA 0.088 4.409 4.320 0.000 0.000 0.284 62 K C -0.519 175.916 176.600 -0.276 0.000 1.044 62 K CA -0.087 55.937 56.287 -0.438 0.000 0.974 62 K CB 0.466 32.788 32.500 -0.296 0.000 0.962 62 K HN 0.488 nan 8.250 nan 0.000 0.474 63 V N 0.077 119.803 119.914 -0.314 0.000 3.181 63 V HA 0.543 4.664 4.120 0.000 0.000 0.308 63 V C -0.150 175.840 176.094 -0.173 0.000 1.214 63 V CA -1.020 61.173 62.300 -0.179 0.000 1.053 63 V CB 1.702 33.451 31.823 -0.124 0.000 1.069 63 V HN 0.597 nan 8.190 nan 0.000 0.441 64 T N 1.332 115.815 114.554 -0.117 0.000 2.907 64 T HA 0.364 4.714 4.350 0.000 0.000 0.298 64 T C 0.198 174.845 174.700 -0.088 0.000 1.017 64 T CA 0.012 62.055 62.100 -0.095 0.000 1.118 64 T CB 0.438 69.264 68.868 -0.069 0.000 0.948 64 T HN 0.969 nan 8.240 nan 0.000 0.531 65 c N 3.169 121.721 118.600 -0.080 0.000 2.656 65 c HA 0.200 4.770 4.570 0.000 0.000 0.391 65 c C 2.021 176.079 174.090 -0.054 0.000 1.300 65 c CA -0.634 55.653 56.329 -0.070 0.000 2.302 65 c CB 0.090 42.565 42.510 -0.057 0.000 2.655 65 c HN 0.896 nan 8.230 nan 0.000 0.656 66 K N 0.669 121.040 120.400 -0.049 0.000 2.335 66 K HA 0.074 4.395 4.320 0.000 0.000 0.195 66 K C 0.199 176.783 176.600 -0.026 0.000 1.058 66 K CA 0.485 56.752 56.287 -0.033 0.000 0.988 66 K CB 0.070 32.555 32.500 -0.026 0.000 0.880 66 K HN 0.560 nan 8.250 nan 0.000 0.513 67 N N 1.434 120.117 118.700 -0.029 0.000 3.112 67 N HA 0.067 4.808 4.740 0.000 0.000 0.270 67 N C -0.394 175.093 175.510 -0.038 0.000 1.385 67 N CA 0.054 53.088 53.050 -0.026 0.000 0.986 67 N CB 1.158 39.636 38.487 -0.015 0.000 1.261 67 N HN 0.231 nan 8.380 nan 0.000 0.495 68 G N 2.663 111.442 108.800 -0.035 0.000 2.357 68 G HA2 -0.274 3.686 3.960 0.000 0.000 0.282 68 G HA3 -0.274 3.686 3.960 0.000 0.000 0.282 68 G C 0.036 174.908 174.900 -0.046 0.000 0.910 68 G CA 0.893 45.970 45.100 -0.038 0.000 1.267 68 G HN 0.670 nan 8.290 nan 0.000 0.476 69 Q N -1.659 118.116 119.800 -0.042 0.000 2.781 69 Q HA 0.800 5.140 4.340 0.000 0.000 0.315 69 Q C -0.292 175.692 176.000 -0.026 0.000 0.884 69 Q CA -0.608 55.174 55.803 -0.035 0.000 0.759 69 Q CB 0.955 29.667 28.738 -0.043 0.000 1.447 69 Q HN 0.661 nan 8.270 nan 0.000 0.476 70 T N -2.665 111.883 114.554 -0.011 0.000 2.831 70 T HA 0.508 4.859 4.350 0.000 0.000 0.287 70 T C -0.052 174.648 174.700 0.001 0.000 1.070 70 T CA -0.372 61.718 62.100 -0.017 0.000 1.010 70 T CB 0.931 69.793 68.868 -0.011 0.000 1.264 70 T HN 0.862 nan 8.240 nan 0.000 0.532 71 N N -0.797 117.893 118.700 -0.017 0.000 2.727 71 N HA -0.139 4.601 4.740 0.000 0.000 0.251 71 N C -0.969 174.554 175.510 0.022 0.000 1.040 71 N CA 0.253 53.316 53.050 0.022 0.000 0.712 71 N CB -1.710 36.840 38.487 0.106 0.000 0.912 71 N HN 0.841 nan 8.380 nan 0.000 0.545 72 c N 1.027 119.545 118.600 -0.137 0.000 2.358 72 c HA 0.634 5.204 4.570 0.000 0.000 0.342 72 c C -0.056 173.823 174.090 -0.351 0.000 1.234 72 c CA -0.440 55.819 56.329 -0.117 0.000 1.969 72 c CB 0.126 42.570 42.510 -0.111 0.000 2.346 72 c HN 0.398 nan 8.230 nan 0.000 0.525 73 Y N 1.091 121.362 120.300 -0.048 0.000 2.462 73 Y HA 0.513 5.063 4.550 0.000 0.000 0.346 73 Y C 0.083 175.955 175.900 -0.046 0.000 0.976 73 Y CA -0.459 57.618 58.100 -0.038 0.000 1.044 73 Y CB 1.204 39.647 38.460 -0.027 0.000 1.230 73 Y HN 0.601 nan 8.280 nan 0.000 0.455 74 Q N 1.694 121.543 119.800 0.082 0.000 2.282 74 Q HA 0.507 4.847 4.340 0.000 0.000 0.260 74 Q C -0.814 175.246 176.000 0.100 0.000 0.964 74 Q CA -0.925 54.911 55.803 0.054 0.000 0.880 74 Q CB 1.351 30.094 28.738 0.009 0.000 1.286 74 Q HN 0.808 nan 8.270 nan 0.000 0.445 75 S N 2.349 118.114 115.700 0.109 0.000 2.549 75 S HA 0.069 4.539 4.470 0.000 0.000 0.279 75 S C 0.765 175.473 174.600 0.180 0.000 1.321 75 S CA -0.242 58.027 58.200 0.114 0.000 1.054 75 S CB 1.077 64.322 63.200 0.075 0.000 0.899 75 S HN 0.831 nan 8.310 nan 0.000 0.497 76 K N 1.833 122.309 120.400 0.128 0.000 2.209 76 K HA -0.012 4.309 4.320 0.000 0.000 0.204 76 K C 0.425 177.140 176.600 0.191 0.000 1.048 76 K CA 0.910 57.282 56.287 0.142 0.000 0.940 76 K CB -0.183 32.365 32.500 0.081 0.000 0.729 76 K HN 0.440 nan 8.250 nan 0.000 0.451 77 S N 0.591 116.339 115.700 0.080 0.000 2.739 77 S HA 0.277 4.748 4.470 0.000 0.000 0.306 77 S C -0.447 173.934 174.600 -0.365 0.000 1.115 77 S CA -0.736 57.425 58.200 -0.065 0.000 0.985 77 S CB 1.751 64.925 63.200 -0.043 0.000 1.133 77 S HN 0.419 nan 8.310 nan 0.000 0.541 78 T N -0.219 114.064 114.554 -0.451 0.000 2.882 78 T HA 0.677 5.027 4.350 0.000 0.000 0.287 78 T C -0.292 174.307 174.700 -0.168 0.000 1.014 78 T CA -0.548 61.286 62.100 -0.444 0.000 1.049 78 T CB 0.177 68.874 68.868 -0.285 0.000 1.001 78 T HN 0.456 nan 8.240 nan 0.000 0.525 79 M N 0.992 120.537 119.600 -0.091 0.000 2.572 79 M HA 0.411 4.891 4.480 0.000 0.000 0.299 79 M C -0.229 176.084 176.300 0.021 0.000 1.205 79 M CA -0.850 54.443 55.300 -0.012 0.000 0.876 79 M CB 2.905 35.518 32.600 0.021 0.000 1.728 79 M HN 0.561 nan 8.290 nan 0.000 0.458 80 R N 2.571 123.100 120.500 0.048 0.000 2.347 80 R HA 0.579 4.919 4.340 0.000 0.000 0.304 80 R C -0.564 175.804 176.300 0.113 0.000 1.072 80 R CA 0.091 56.246 56.100 0.093 0.000 0.980 80 R CB 0.228 30.597 30.300 0.116 0.000 0.986 80 R HN 0.606 nan 8.270 nan 0.000 0.448 81 I N -2.213 118.421 120.570 0.107 0.000 3.174 81 I HA 0.597 4.767 4.170 0.000 0.000 0.313 81 I C -0.882 175.294 176.117 0.099 0.000 1.155 81 I CA -0.848 60.459 61.300 0.011 0.000 0.977 81 I CB 2.921 40.919 38.000 -0.003 0.000 1.248 81 I HN 0.244 nan 8.210 nan 0.000 0.453 82 T N 1.578 116.168 114.554 0.061 0.000 2.881 82 T HA 0.356 4.706 4.350 0.000 0.000 0.291 82 T C -1.260 173.516 174.700 0.128 0.000 0.990 82 T CA -0.314 61.894 62.100 0.180 0.000 0.976 82 T CB 1.117 70.205 68.868 0.367 0.000 0.970 82 T HN 0.510 nan 8.240 nan 0.000 0.438 83 D N 1.899 122.358 120.400 0.098 0.000 2.198 83 D HA 0.415 5.055 4.640 0.000 0.000 0.245 83 D C -0.508 175.862 176.300 0.116 0.000 1.079 83 D CA -0.257 53.778 54.000 0.058 0.000 0.854 83 D CB 1.081 41.912 40.800 0.051 0.000 1.148 83 D HN 0.471 nan 8.370 nan 0.000 0.456 84 c N 3.337 121.993 118.600 0.094 0.000 2.298 84 c HA 0.536 5.106 4.570 0.000 0.000 0.323 84 c C 0.445 174.658 174.090 0.205 0.000 1.284 84 c CA -0.749 55.669 56.329 0.148 0.000 1.577 84 c CB 0.428 42.971 42.510 0.055 0.000 2.249 84 c HN 0.386 nan 8.230 nan 0.000 0.497 85 R N 1.844 122.516 120.500 0.286 0.000 2.575 85 R HA 0.304 4.644 4.340 0.000 0.000 0.293 85 R C -0.403 176.018 176.300 0.203 0.000 0.983 85 R CA -0.462 55.780 56.100 0.236 0.000 0.887 85 R CB 1.486 31.860 30.300 0.123 0.000 1.184 85 R HN 0.792 nan 8.270 nan 0.000 0.445 86 E N 1.314 121.546 120.200 0.054 0.000 2.442 86 E HA -0.044 4.307 4.350 0.000 0.000 0.262 86 E C -0.125 176.396 176.600 -0.131 0.000 1.004 86 E CA 0.590 56.825 56.400 -0.275 0.000 0.928 86 E CB 0.755 30.303 29.700 -0.253 0.000 0.937 86 E HN 0.499 nan 8.360 nan 0.000 0.446 87 T N 0.062 114.519 114.554 -0.162 0.000 2.897 87 T HA 0.222 4.572 4.350 0.000 0.000 0.294 87 T C 1.358 176.018 174.700 -0.068 0.000 1.004 87 T CA -0.441 61.616 62.100 -0.071 0.000 1.106 87 T CB 1.593 70.428 68.868 -0.054 0.000 0.949 87 T HN 0.511 nan 8.240 nan 0.000 0.520 88 G N 1.106 109.884 108.800 -0.036 0.000 2.532 88 G HA2 -0.235 3.725 3.960 0.000 0.000 0.222 88 G HA3 -0.235 3.725 3.960 0.000 0.000 0.222 88 G C 1.477 176.357 174.900 -0.033 0.000 1.102 88 G CA 0.893 45.976 45.100 -0.029 0.000 0.742 88 G HN 0.796 nan 8.290 nan 0.000 0.577 89 S N -0.669 115.008 115.700 -0.039 0.000 2.575 89 S HA 0.268 4.739 4.470 0.000 0.000 0.215 89 S C 1.141 175.711 174.600 -0.051 0.000 0.966 89 S CA 0.154 58.332 58.200 -0.036 0.000 0.911 89 S CB -0.239 62.944 63.200 -0.030 0.000 0.780 89 S HN 0.212 nan 8.310 nan 0.000 0.514 90 S N 2.166 117.820 115.700 -0.075 0.000 2.505 90 S HA 0.397 4.867 4.470 0.000 0.000 0.276 90 S C -0.668 173.899 174.600 -0.056 0.000 1.274 90 S CA -0.200 57.940 58.200 -0.100 0.000 1.053 90 S CB 0.164 63.248 63.200 -0.193 0.000 0.919 90 S HN 0.306 nan 8.310 nan 0.000 0.490 91 K N 4.044 124.423 120.400 -0.035 0.000 2.619 91 K HA 0.077 4.397 4.320 0.000 0.000 0.251 91 K C -1.448 175.174 176.600 0.036 0.000 0.987 91 K CA -0.574 55.720 56.287 0.012 0.000 0.844 91 K CB 1.186 33.687 32.500 0.003 0.000 1.237 91 K HN 0.778 nan 8.250 nan 0.000 0.447 92 Y N 5.627 125.915 120.300 -0.020 0.000 2.904 92 Y HA -0.070 4.481 4.550 0.000 0.000 0.336 92 Y C -1.091 174.807 175.900 -0.003 0.000 1.263 92 Y CA -0.134 57.964 58.100 -0.005 0.000 1.547 92 Y CB 0.706 39.168 38.460 0.003 0.000 1.272 92 Y HN 0.434 nan 8.280 nan 0.000 0.596 93 P HA 0.082 nan 4.420 nan 0.000 0.256 93 P C -1.114 175.938 177.300 -0.412 0.000 1.384 93 P CA 0.379 62.816 63.100 -1.106 0.000 0.879 93 P CB 0.007 31.141 31.700 -0.943 0.000 1.403 94 N N -0.061 118.506 118.700 -0.222 0.000 3.112 94 N HA 0.179 4.919 4.740 0.000 0.000 0.270 94 N C -0.480 174.991 175.510 -0.065 0.000 1.385 94 N CA -0.475 52.510 53.050 -0.108 0.000 0.986 94 N CB 0.154 38.588 38.487 -0.089 0.000 1.261 94 N HN 0.069 nan 8.380 nan 0.000 0.495 95 c N 1.375 119.955 118.600 -0.033 0.000 2.652 95 c HA 0.704 5.274 4.570 0.000 0.000 0.412 95 c C 0.862 174.892 174.090 -0.100 0.000 1.294 95 c CA -0.474 55.820 56.329 -0.059 0.000 2.127 95 c CB -0.480 42.083 42.510 0.087 0.000 2.691 95 c HN 0.584 nan 8.230 nan 0.000 0.615 96 A N 2.158 124.806 122.820 -0.287 0.000 2.488 96 A HA 0.774 5.094 4.320 0.000 0.000 0.298 96 A C -1.620 175.749 177.584 -0.359 0.000 1.044 96 A CA -0.402 51.541 52.037 -0.157 0.000 0.693 96 A CB 0.752 19.701 19.000 -0.085 0.000 1.272 96 A HN 0.767 nan 8.150 nan 0.000 0.402 97 Y N 0.650 120.968 120.300 0.031 0.000 2.536 97 Y HA 0.611 5.161 4.550 0.000 0.000 0.347 97 Y C 0.267 176.196 175.900 0.048 0.000 1.000 97 Y CA -0.664 57.462 58.100 0.043 0.000 1.051 97 Y CB 2.250 40.743 38.460 0.056 0.000 1.259 97 Y HN 0.697 nan 8.280 nan 0.000 0.468 98 K N 1.228 121.758 120.400 0.216 0.000 2.185 98 K HA 0.494 4.814 4.320 0.000 0.000 0.269 98 K C -1.150 175.555 176.600 0.175 0.000 0.987 98 K CA -0.375 55.999 56.287 0.145 0.000 0.865 98 K CB 0.908 33.466 32.500 0.096 0.000 1.090 98 K HN 0.718 nan 8.250 nan 0.000 0.450 99 T N 3.124 117.769 114.554 0.151 0.000 2.749 99 T HA 0.252 4.603 4.350 0.000 0.000 0.287 99 T C -0.837 173.930 174.700 0.111 0.000 0.970 99 T CA -0.361 61.835 62.100 0.160 0.000 0.980 99 T CB 1.317 70.290 68.868 0.176 0.000 0.924 99 T HN 0.528 nan 8.240 nan 0.000 0.456 100 T N 4.534 119.152 114.554 0.106 0.000 2.841 100 T HA 0.394 4.744 4.350 0.000 0.000 0.285 100 T C -0.422 174.318 174.700 0.067 0.000 0.991 100 T CA -0.793 61.350 62.100 0.072 0.000 0.966 100 T CB 1.469 70.378 68.868 0.067 0.000 0.962 100 T HN 0.483 nan 8.240 nan 0.000 0.438 101 Q N 1.657 121.481 119.800 0.041 0.000 2.274 101 Q HA 0.848 5.189 4.340 0.000 0.000 0.260 101 Q C -0.888 175.134 176.000 0.037 0.000 0.974 101 Q CA -0.841 54.984 55.803 0.037 0.000 0.876 101 Q CB 2.797 31.529 28.738 -0.010 0.000 1.297 101 Q HN 0.425 nan 8.270 nan 0.000 0.446 102 V N 1.255 121.198 119.914 0.048 0.000 3.230 102 V HA 0.355 4.475 4.120 0.000 0.000 0.302 102 V C -1.912 174.208 176.094 0.044 0.000 1.421 102 V CA -0.534 61.791 62.300 0.041 0.000 1.065 102 V CB 2.870 34.721 31.823 0.047 0.000 1.097 102 V HN 0.853 nan 8.190 nan 0.000 0.460 103 E N 2.168 122.388 120.200 0.034 0.000 2.220 103 E HA 0.603 4.954 4.350 0.000 0.000 0.256 103 E C -1.354 175.257 176.600 0.018 0.000 0.881 103 E CA -0.549 55.863 56.400 0.020 0.000 0.766 103 E CB 1.998 31.701 29.700 0.004 0.000 1.187 103 E HN 0.491 nan 8.360 nan 0.000 0.419 104 K N 0.981 121.392 120.400 0.018 0.000 2.495 104 K HA 0.422 4.742 4.320 0.000 0.000 0.268 104 K C -0.860 175.731 176.600 -0.015 0.000 1.008 104 K CA -0.974 55.338 56.287 0.042 0.000 0.882 104 K CB 1.721 34.283 32.500 0.102 0.000 1.443 104 K HN 0.431 nan 8.250 nan 0.000 0.447 105 H N 1.471 120.570 119.070 0.049 0.000 2.610 105 H HA 0.256 4.812 4.556 0.000 0.000 0.336 105 H C -0.083 175.268 175.328 0.038 0.000 1.087 105 H CA -0.091 55.979 56.048 0.037 0.000 1.405 105 H CB 0.804 30.578 29.762 0.019 0.000 1.460 105 H HN 0.450 nan 8.280 nan 0.000 0.538 106 I N 0.538 121.173 120.570 0.108 0.000 2.525 106 I HA 0.505 4.675 4.170 0.000 0.000 0.301 106 I C -0.547 175.519 176.117 -0.085 0.000 0.992 106 I CA -0.924 60.385 61.300 0.015 0.000 1.162 106 I CB 1.727 39.765 38.000 0.063 0.000 1.332 106 I HN 0.336 nan 8.210 nan 0.000 0.458 107 I N 5.986 126.399 120.570 -0.263 0.000 2.418 107 I HA 0.460 4.631 4.170 0.000 0.000 0.287 107 I C -0.386 175.498 176.117 -0.387 0.000 1.008 107 I CA -0.903 60.263 61.300 -0.222 0.000 1.104 107 I CB 1.926 39.826 38.000 -0.167 0.000 1.264 107 I HN 0.549 nan 8.210 nan 0.000 0.438 108 V N 2.753 122.544 119.914 -0.206 0.000 2.864 108 V HA 0.920 5.040 4.120 0.000 0.000 0.314 108 V C -0.100 175.992 176.094 -0.003 0.000 1.073 108 V CA -0.753 61.455 62.300 -0.154 0.000 0.956 108 V CB 1.775 33.554 31.823 -0.073 0.000 1.023 108 V HN 0.733 nan 8.190 nan 0.000 0.435 109 A N 2.154 124.993 122.820 0.032 0.000 2.274 109 A HA 0.726 5.047 4.320 0.000 0.000 0.309 109 A C -0.033 177.606 177.584 0.092 0.000 1.226 109 A CA -0.339 51.755 52.037 0.094 0.000 0.853 109 A CB 0.258 19.339 19.000 0.134 0.000 1.146 109 A HN 1.091 nan 8.150 nan 0.000 0.518 110 c N 1.556 120.237 118.600 0.136 0.000 2.365 110 c HA 0.975 5.546 4.570 0.000 0.000 0.349 110 c C 0.984 175.103 174.090 0.049 0.000 1.191 110 c CA 0.291 56.656 56.329 0.061 0.000 2.114 110 c CB 1.069 43.596 42.510 0.027 0.000 2.367 110 c HN 1.183 nan 8.230 nan 0.000 0.530 111 G N -0.236 108.565 108.800 0.002 0.000 2.608 111 G HA2 0.735 4.696 3.960 0.000 0.000 0.291 111 G HA3 0.735 4.696 3.960 0.000 0.000 0.291 111 G C -0.524 174.366 174.900 -0.016 0.000 1.425 111 G CA 0.530 45.632 45.100 0.003 0.000 0.787 111 G HN 1.803 nan 8.290 nan 0.000 0.484 112 G N -0.628 108.166 108.800 -0.009 0.000 2.698 112 G HA2 0.313 4.273 3.960 0.000 0.000 0.225 112 G HA3 0.313 4.273 3.960 0.000 0.000 0.225 112 G C -0.631 174.260 174.900 -0.015 0.000 1.345 112 G CA 0.154 45.245 45.100 -0.014 0.000 0.871 112 G HN 1.118 nan 8.290 nan 0.000 0.540 113 K N 0.769 121.159 120.400 -0.017 0.000 2.656 113 K HA 0.420 4.740 4.320 0.000 0.000 0.253 113 K C -2.341 174.248 176.600 -0.018 0.000 1.002 113 K CA -1.074 55.203 56.287 -0.017 0.000 0.880 113 K CB 1.327 33.820 32.500 -0.011 0.000 1.232 113 K HN 0.554 nan 8.250 nan 0.000 0.456 114 P HA 0.025 nan 4.420 nan 0.000 0.266 114 P C -0.596 176.681 177.300 -0.039 0.000 1.193 114 P CA -0.115 62.967 63.100 -0.031 0.000 0.770 114 P CB 0.584 32.265 31.700 -0.032 0.000 0.836 115 S N 1.017 116.685 115.700 -0.053 0.000 2.488 115 S HA 0.369 4.840 4.470 0.000 0.000 0.278 115 S C -0.053 174.500 174.600 -0.078 0.000 1.259 115 S CA -0.596 57.563 58.200 -0.067 0.000 1.061 115 S CB -0.672 62.469 63.200 -0.099 0.000 0.910 115 S HN 0.324 nan 8.310 nan 0.000 0.491 116 V N 3.305 123.182 119.914 -0.061 0.000 3.141 116 V HA 0.764 4.884 4.120 0.000 0.000 0.312 116 V C -3.001 173.064 176.094 -0.049 0.000 1.157 116 V CA -3.036 59.230 62.300 -0.056 0.000 1.041 116 V CB 1.198 32.996 31.823 -0.042 0.000 1.071 116 V HN 0.550 nan 8.190 nan 0.000 0.441 117 P HA 0.301 nan 4.420 nan 0.000 0.276 117 P C 0.534 177.798 177.300 -0.060 0.000 1.253 117 P CA 0.091 63.175 63.100 -0.027 0.000 0.766 117 P CB 1.035 32.734 31.700 -0.000 0.000 0.845 118 V N 0.395 120.245 119.914 -0.106 0.000 3.523 118 V HA 0.295 4.415 4.120 0.000 0.000 0.255 118 V C 0.273 176.065 176.094 -0.503 0.000 1.226 118 V CA 0.845 62.980 62.300 -0.275 0.000 1.092 118 V CB -0.544 31.099 31.823 -0.300 0.000 0.817 118 V HN 0.422 nan 8.190 nan 0.000 0.458 119 H N -0.418 118.670 119.070 0.031 0.000 2.894 119 H HA 0.469 5.025 4.556 0.000 0.000 0.367 119 H C -1.756 173.604 175.328 0.052 0.000 1.144 119 H CA -0.964 55.111 56.048 0.043 0.000 1.180 119 H CB 2.289 32.065 29.762 0.023 0.000 1.758 119 H HN 0.280 nan 8.280 nan 0.000 0.541 120 F N 2.024 122.032 119.950 0.096 0.000 2.424 120 F HA 0.086 4.613 4.527 0.000 0.000 0.356 120 F C 1.022 176.845 175.800 0.038 0.000 1.110 120 F CA -0.076 57.943 58.000 0.032 0.000 1.161 120 F CB 0.642 39.627 39.000 -0.025 0.000 1.115 120 F HN 0.615 nan 8.300 nan 0.000 0.507 121 D N 3.858 124.020 120.400 -0.396 0.000 2.290 121 D HA 0.374 5.015 4.640 0.000 0.000 0.224 121 D C -0.217 176.007 176.300 -0.127 0.000 0.967 121 D CA 1.088 54.981 54.000 -0.179 0.000 0.893 121 D CB 0.401 41.100 40.800 -0.167 0.000 1.037 121 D HN 0.621 nan 8.370 nan 0.000 0.477 122 A N -1.062 121.583 122.820 -0.291 0.000 2.540 122 A HA 0.574 4.894 4.320 0.000 0.000 0.291 122 A C -1.451 176.126 177.584 -0.012 0.000 1.083 122 A CA -0.285 51.743 52.037 -0.016 0.000 0.650 122 A CB 0.909 19.903 19.000 -0.010 0.000 1.292 122 A HN 0.257 nan 8.150 nan 0.000 0.435 123 S N -0.463 115.329 115.700 0.154 0.000 2.500 123 S HA 0.823 5.293 4.470 0.000 0.000 0.301 123 S C -0.594 174.070 174.600 0.107 0.000 1.092 123 S CA -0.222 58.080 58.200 0.170 0.000 1.030 123 S CB 1.240 64.583 63.200 0.237 0.000 1.031 123 S HN 2.251 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.978 119.914 0.106 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.349 62.300 0.081 0.000 1.235 124 V CB 0.000 31.844 31.823 0.035 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556