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_A 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 0.000 176.608 176.600 0.014 0.000 0.988 1 K CA 0.000 56.295 56.287 0.013 0.000 0.838 1 K CB 0.000 32.507 32.500 0.012 0.000 1.064 2 E N 2.334 122.544 120.200 0.015 0.000 2.283 2 E HA 0.282 4.632 4.350 -0.000 0.000 0.278 2 E C -0.072 176.542 176.600 0.023 0.000 1.027 2 E CA -0.393 56.017 56.400 0.017 0.000 0.843 2 E CB 0.974 30.683 29.700 0.015 0.000 1.062 2 E HN 0.521 nan 8.360 nan 0.000 0.401 3 S N 2.864 118.580 115.700 0.026 0.000 2.608 3 S HA 0.271 4.741 4.470 -0.000 0.000 0.261 3 S C 1.148 175.775 174.600 0.044 0.000 1.314 3 S CA -0.155 58.063 58.200 0.029 0.000 0.992 3 S CB 1.440 64.656 63.200 0.026 0.000 0.935 3 S HN 0.681 nan 8.310 nan 0.000 0.564 4 A N 0.968 123.815 122.820 0.046 0.000 1.969 4 A HA 0.198 4.518 4.320 -0.000 0.000 0.218 4 A C 2.317 179.964 177.584 0.104 0.000 1.169 4 A CA 1.535 53.613 52.037 0.069 0.000 0.635 4 A CB -1.569 17.461 19.000 0.051 0.000 0.810 4 A HN 1.258 nan 8.150 nan 0.000 0.445 5 A N -0.215 122.651 122.820 0.075 0.000 1.930 5 A HA 0.240 4.559 4.320 -0.000 0.000 0.217 5 A C 2.436 180.104 177.584 0.139 0.000 1.175 5 A CA 1.776 53.867 52.037 0.091 0.000 0.627 5 A CB -0.809 18.213 19.000 0.038 0.000 0.815 5 A HN 0.962 nan 8.150 nan 0.000 0.443 6 A N -0.268 122.607 122.820 0.092 0.000 1.968 6 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 6 A C 2.094 179.724 177.584 0.076 0.000 1.169 6 A CA 1.780 53.861 52.037 0.075 0.000 0.638 6 A CB -0.365 18.660 19.000 0.041 0.000 0.812 6 A HN 0.542 nan 8.150 nan 0.000 0.446 7 K N -1.293 119.158 120.400 0.085 0.000 2.025 7 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 7 K C 1.798 178.444 176.600 0.077 0.000 1.049 7 K CA 1.574 57.896 56.287 0.059 0.000 0.933 7 K CB -0.361 32.178 32.500 0.065 0.000 0.714 7 K HN 0.363 nan 8.250 nan 0.000 0.438 8 F N 2.382 122.362 119.950 0.050 0.000 2.065 8 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 8 F C 1.869 177.721 175.800 0.087 0.000 1.112 8 F CA 2.008 60.081 58.000 0.122 0.000 1.212 8 F CB -0.112 38.947 39.000 0.099 0.000 0.975 8 F HN 0.167 nan 8.300 nan 0.000 0.476 9 E N -0.125 120.191 120.200 0.193 0.000 2.058 9 E HA -0.307 4.043 4.350 -0.000 0.000 0.194 9 E C 2.340 178.897 176.600 -0.072 0.000 0.997 9 E CA 1.529 57.969 56.400 0.067 0.000 0.801 9 E CB -0.375 29.385 29.700 0.099 0.000 0.746 9 E HN 0.422 nan 8.360 nan 0.000 0.450 10 R N 0.986 121.446 120.500 -0.067 0.000 2.073 10 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 10 R C 2.171 178.354 176.300 -0.195 0.000 1.134 10 R CA 1.715 57.754 56.100 -0.101 0.000 0.952 10 R CB 0.022 30.280 30.300 -0.069 0.000 0.850 10 R HN 0.209 nan 8.270 nan 0.000 0.433 11 Q N -1.433 118.183 119.800 -0.306 0.000 2.245 11 Q HA -0.074 4.266 4.340 -0.000 0.000 0.201 11 Q C 0.839 176.368 176.000 -0.785 0.000 0.955 11 Q CA 0.813 56.291 55.803 -0.541 0.000 0.870 11 Q CB 0.425 28.735 28.738 -0.712 0.000 0.945 11 Q HN 0.597 nan 8.270 nan 0.000 0.461 12 H N -1.886 116.937 119.070 -0.412 0.000 3.233 12 H HA 0.276 4.832 4.556 -0.000 0.000 0.263 12 H C -0.075 175.072 175.328 -0.301 0.000 1.168 12 H CA 0.019 55.801 56.048 -0.443 0.000 1.159 12 H CB 0.936 30.193 29.762 -0.843 0.000 1.593 12 H HN 0.081 nan 8.280 nan 0.000 0.580 13 M N 1.195 120.714 119.600 -0.136 0.000 2.243 13 M HA 0.241 4.721 4.480 -0.000 0.000 0.324 13 M C -0.681 175.603 176.300 -0.027 0.000 1.031 13 M CA -0.398 54.880 55.300 -0.037 0.000 0.949 13 M CB 1.981 34.591 32.600 0.017 0.000 1.615 13 M HN -0.033 nan 8.290 nan 0.000 0.430 14 D N 1.718 122.113 120.400 -0.008 0.000 2.823 14 D HA 0.225 4.865 4.640 -0.000 0.000 0.255 14 D C -0.983 175.320 176.300 0.004 0.000 1.257 14 D CA 0.023 54.018 54.000 -0.008 0.000 0.803 14 D CB 0.810 41.600 40.800 -0.017 0.000 1.384 14 D HN 0.379 nan 8.370 nan 0.000 0.541 15 S N 0.629 116.336 115.700 0.012 0.000 2.537 15 S HA 0.619 5.089 4.470 -0.000 0.000 0.286 15 S C 0.570 175.177 174.600 0.012 0.000 1.299 15 S CA 0.415 58.625 58.200 0.016 0.000 1.067 15 S CB 1.096 64.308 63.200 0.020 0.000 0.864 15 S HN 0.651 nan 8.310 nan 0.000 0.494 16 G N 2.128 110.936 108.800 0.012 0.000 2.358 16 G HA2 0.172 4.132 3.960 -0.000 0.000 0.301 16 G HA3 0.172 4.132 3.960 -0.000 0.000 0.301 16 G C -0.314 174.592 174.900 0.010 0.000 1.539 16 G CA -0.840 44.266 45.100 0.010 0.000 0.893 16 G HN 0.473 nan 8.290 nan 0.000 0.636 17 N N -0.513 118.192 118.700 0.009 0.000 2.392 17 N HA 0.059 4.799 4.740 -0.000 0.000 0.177 17 N C 1.010 176.524 175.510 0.007 0.000 1.066 17 N CA 1.121 54.176 53.050 0.008 0.000 0.895 17 N CB 0.622 39.114 38.487 0.008 0.000 0.988 17 N HN 0.850 nan 8.380 nan 0.000 0.457 18 S N -0.085 115.620 115.700 0.008 0.000 2.317 18 S HA 0.302 4.772 4.470 -0.000 0.000 0.144 18 S C -2.044 172.562 174.600 0.009 0.000 1.660 18 S CA -0.930 57.274 58.200 0.008 0.000 1.273 18 S CB 1.807 65.012 63.200 0.008 0.000 1.330 18 S HN -0.095 nan 8.310 nan 0.000 0.395 19 P HA -0.083 nan 4.420 nan 0.000 0.218 19 P C 1.128 178.432 177.300 0.007 0.000 1.149 19 P CA 1.145 64.248 63.100 0.006 0.000 0.817 19 P CB -0.096 31.605 31.700 0.003 0.000 0.785 20 S N -1.776 113.928 115.700 0.007 0.000 2.572 20 S HA 0.141 4.611 4.470 -0.000 0.000 0.228 20 S C 0.886 175.494 174.600 0.014 0.000 0.963 20 S CA -0.458 57.748 58.200 0.009 0.000 0.939 20 S CB -0.815 62.387 63.200 0.003 0.000 0.804 20 S HN 0.125 nan 8.310 nan 0.000 0.480 21 S N 2.368 118.077 115.700 0.015 0.000 2.558 21 S HA 0.064 4.533 4.470 -0.000 0.000 0.287 21 S C 1.580 176.197 174.600 0.029 0.000 1.321 21 S CA 0.251 58.461 58.200 0.016 0.000 1.048 21 S CB 0.571 63.782 63.200 0.018 0.000 0.844 21 S HN 0.671 nan 8.310 nan 0.000 0.512 22 S N 2.973 118.683 115.700 0.017 0.000 2.442 22 S HA -0.133 4.337 4.470 -0.000 0.000 0.236 22 S C 1.925 176.562 174.600 0.061 0.000 1.007 22 S CA 1.312 59.524 58.200 0.020 0.000 0.965 22 S CB -1.007 62.178 63.200 -0.026 0.000 0.773 22 S HN 1.051 nan 8.310 nan 0.000 0.504 23 S N 2.196 117.927 115.700 0.053 0.000 2.447 23 S HA 0.016 4.486 4.470 -0.000 0.000 0.233 23 S C 1.493 176.147 174.600 0.090 0.000 1.006 23 S CA 0.751 58.992 58.200 0.069 0.000 0.957 23 S CB -0.589 62.640 63.200 0.049 0.000 0.773 23 S HN 0.558 nan 8.310 nan 0.000 0.507 24 N N 0.348 119.097 118.700 0.081 0.000 2.412 24 N HA 0.100 4.840 4.740 -0.000 0.000 0.184 24 N C 1.005 176.561 175.510 0.077 0.000 1.101 24 N CA 0.369 53.461 53.050 0.069 0.000 0.881 24 N CB -0.508 38.003 38.487 0.040 0.000 0.969 24 N HN 0.576 nan 8.380 nan 0.000 0.459 25 Y N 1.538 121.831 120.300 -0.010 0.000 2.040 25 Y HA -0.367 4.183 4.550 -0.000 0.000 0.275 25 Y C 2.317 178.189 175.900 -0.048 0.000 1.171 25 Y CA 1.646 59.721 58.100 -0.041 0.000 1.123 25 Y CB -0.625 37.810 38.460 -0.042 0.000 0.963 25 Y HN 0.053 nan 8.280 nan 0.000 0.493 26 c N 0.841 119.463 118.600 0.038 0.000 2.429 26 c HA -0.205 4.365 4.570 -0.000 0.000 0.277 26 c C 2.538 176.543 174.090 -0.143 0.000 1.262 26 c CA 1.318 57.592 56.329 -0.092 0.000 1.733 26 c CB -1.453 41.115 42.510 0.096 0.000 2.010 26 c HN 0.655 nan 8.230 nan 0.000 0.483 27 N N 1.113 119.822 118.700 0.015 0.000 2.061 27 N HA -0.093 4.647 4.740 -0.000 0.000 0.193 27 N C 1.611 177.093 175.510 -0.046 0.000 1.030 27 N CA 1.315 54.408 53.050 0.071 0.000 0.856 27 N CB -0.570 37.969 38.487 0.087 0.000 1.023 27 N HN 0.513 nan 8.380 nan 0.000 0.424 28 L N -0.130 121.024 121.223 -0.115 0.000 2.072 28 L HA -0.011 4.329 4.340 -0.000 0.000 0.205 28 L C 2.305 179.018 176.870 -0.261 0.000 1.079 28 L CA 0.734 55.480 54.840 -0.157 0.000 0.752 28 L CB -0.279 41.690 42.059 -0.150 0.000 0.906 28 L HN 0.131 nan 8.230 nan 0.000 0.436 29 M N -0.928 118.392 119.600 -0.467 0.000 2.175 29 M HA -0.138 4.342 4.480 -0.000 0.000 0.264 29 M C 2.352 178.485 176.300 -0.278 0.000 1.063 29 M CA 1.557 56.511 55.300 -0.575 0.000 1.119 29 M CB -0.572 31.291 32.600 -1.229 0.000 1.377 29 M HN 0.234 nan 8.290 nan 0.000 0.415 30 M N -0.940 118.532 119.600 -0.214 0.000 2.159 30 M HA -0.211 4.269 4.480 -0.000 0.000 0.263 30 M C 2.566 178.832 176.300 -0.057 0.000 1.063 30 M CA 1.255 56.473 55.300 -0.135 0.000 1.110 30 M CB -1.728 30.619 32.600 -0.423 0.000 1.374 30 M HN 0.477 nan 8.290 nan 0.000 0.411 31 C N -0.237 119.026 119.300 -0.061 0.000 2.473 31 C HA -0.175 4.285 4.460 -0.000 0.000 0.279 31 C C 3.223 178.192 174.990 -0.034 0.000 1.250 31 C CA 1.291 60.298 59.018 -0.019 0.000 1.713 31 C CB -1.249 26.477 27.740 -0.023 0.000 2.066 31 C HN 0.722 nan 8.230 nan 0.000 0.474 32 C N 2.016 121.271 119.300 -0.075 0.000 2.398 32 C HA -0.052 4.408 4.460 -0.000 0.000 0.276 32 C C 2.564 177.528 174.990 -0.043 0.000 1.222 32 C CA 1.158 60.133 59.018 -0.072 0.000 1.746 32 C CB -1.523 26.145 27.740 -0.119 0.000 2.039 32 C HN 0.662 nan 8.230 nan 0.000 0.470 33 R N 0.654 121.135 120.500 -0.032 0.000 2.346 33 R HA 0.106 4.446 4.340 -0.000 0.000 0.225 33 R C 0.652 176.967 176.300 0.025 0.000 0.987 33 R CA 0.110 56.221 56.100 0.018 0.000 1.106 33 R CB -0.905 29.453 30.300 0.097 0.000 1.090 33 R HN 0.679 nan 8.270 nan 0.000 0.502 34 K N -0.244 120.164 120.400 0.014 0.000 3.077 34 K HA -0.188 4.132 4.320 -0.000 0.000 0.264 34 K C 0.474 177.090 176.600 0.028 0.000 1.008 34 K CA 0.755 57.055 56.287 0.022 0.000 0.740 34 K CB -1.129 31.381 32.500 0.017 0.000 1.273 34 K HN 0.208 nan 8.250 nan 0.000 0.477 35 M N -0.041 119.577 119.600 0.030 0.000 2.419 35 M HA -0.004 4.476 4.480 -0.000 0.000 0.252 35 M C 0.756 177.103 176.300 0.078 0.000 1.143 35 M CA 0.674 55.992 55.300 0.031 0.000 0.985 35 M CB 0.477 33.074 32.600 -0.005 0.000 1.489 35 M HN 0.288 nan 8.290 nan 0.000 0.484 36 T N -2.877 111.739 114.554 0.104 0.000 3.380 36 T HA 0.277 4.627 4.350 -0.000 0.000 0.289 36 T C 0.046 174.869 174.700 0.204 0.000 1.012 36 T CA -0.553 61.662 62.100 0.192 0.000 0.944 36 T CB 0.185 69.187 68.868 0.223 0.000 1.172 36 T HN 0.019 nan 8.240 nan 0.000 0.502 37 Q N 1.328 121.182 119.800 0.089 0.000 2.377 37 Q HA 0.486 4.825 4.340 -0.000 0.000 0.249 37 Q C 1.346 177.289 176.000 -0.095 0.000 1.005 37 Q CA 0.547 56.382 55.803 0.053 0.000 0.912 37 Q CB 0.866 29.618 28.738 0.024 0.000 1.223 37 Q HN 0.733 nan 8.270 nan 0.000 0.459 38 G N 2.642 111.322 108.800 -0.200 0.000 2.220 38 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.269 38 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.269 38 G C 0.153 174.401 174.900 -1.085 0.000 0.977 38 G CA 1.111 45.865 45.100 -0.576 0.000 0.634 38 G HN 0.602 nan 8.290 nan 0.000 0.539 39 K N -1.424 118.407 120.400 -0.949 0.000 2.685 39 K HA 0.455 4.775 4.320 -0.000 0.000 0.290 39 K C -1.439 175.132 176.600 -0.048 0.000 1.018 39 K CA -0.354 55.617 56.287 -0.526 0.000 0.860 39 K CB 0.403 32.756 32.500 -0.245 0.000 1.498 39 K HN 0.360 nan 8.250 nan 0.000 0.390 40 c N 1.953 120.611 118.600 0.097 0.000 2.255 40 c HA 0.379 4.949 4.570 -0.000 0.000 0.326 40 c C 0.208 174.391 174.090 0.156 0.000 1.258 40 c CA -0.535 55.911 56.329 0.195 0.000 1.676 40 c CB -0.042 42.554 42.510 0.144 0.000 2.314 40 c HN 0.801 nan 8.230 nan 0.000 0.509 41 K N 5.904 126.424 120.400 0.200 0.000 2.416 41 K HA 0.098 4.418 4.320 -0.000 0.000 0.283 41 K C -1.051 175.681 176.600 0.220 0.000 1.037 41 K CA -0.729 55.644 56.287 0.144 0.000 0.995 41 K CB 0.891 33.446 32.500 0.092 0.000 0.938 41 K HN 0.415 nan 8.250 nan 0.000 0.475 42 P HA -0.109 nan 4.420 nan 0.000 0.216 42 P C -0.247 177.157 177.300 0.174 0.000 1.153 42 P CA 0.750 63.921 63.100 0.119 0.000 0.844 42 P CB 0.318 32.053 31.700 0.059 0.000 0.787 43 V N -0.303 119.687 119.914 0.127 0.000 2.841 43 V HA 0.529 4.649 4.120 -0.000 0.000 0.310 43 V C -0.821 175.263 176.094 -0.018 0.000 1.090 43 V CA -0.574 61.775 62.300 0.081 0.000 0.930 43 V CB 1.929 33.782 31.823 0.050 0.000 1.014 43 V HN 0.078 nan 8.190 nan 0.000 0.425 44 N N 0.799 119.434 118.700 -0.109 0.000 2.555 44 N HA 0.540 5.280 4.740 -0.000 0.000 0.265 44 N C -1.349 173.896 175.510 -0.441 0.000 1.135 44 N CA -0.267 52.601 53.050 -0.304 0.000 0.925 44 N CB 2.411 40.672 38.487 -0.377 0.000 1.662 44 N HN 0.622 nan 8.380 nan 0.000 0.489 45 T N 2.530 116.685 114.554 -0.666 0.000 2.807 45 T HA 0.531 4.881 4.350 -0.000 0.000 0.279 45 T C -1.006 173.191 174.700 -0.838 0.000 0.993 45 T CA -0.156 61.508 62.100 -0.726 0.000 0.970 45 T CB 0.172 68.395 68.868 -1.076 0.000 0.950 45 T HN 0.249 nan 8.240 nan 0.000 0.441 46 F N 1.812 121.581 119.950 -0.300 0.000 2.450 46 F HA 0.593 5.120 4.527 -0.000 0.000 0.332 46 F C 0.098 175.640 175.800 -0.431 0.000 1.093 46 F CA -0.985 56.838 58.000 -0.295 0.000 1.003 46 F CB 1.427 40.344 39.000 -0.138 0.000 1.151 46 F HN 0.175 nan 8.300 nan 0.000 0.474 47 V N 3.441 123.221 119.914 -0.224 0.000 2.459 47 V HA 0.233 4.353 4.120 -0.000 0.000 0.295 47 V C 0.245 176.177 176.094 -0.270 0.000 1.029 47 V CA -0.697 61.498 62.300 -0.175 0.000 0.874 47 V CB 1.318 33.134 31.823 -0.012 0.000 0.985 47 V HN 0.735 nan 8.190 nan 0.000 0.438 48 H N 1.912 121.011 119.070 0.048 0.000 2.505 48 H HA 0.310 4.866 4.556 -0.000 0.000 0.289 48 H C 0.369 175.707 175.328 0.016 0.000 1.052 48 H CA -0.164 55.898 56.048 0.022 0.000 1.156 48 H CB 0.620 30.369 29.762 -0.020 0.000 1.507 48 H HN 0.608 nan 8.280 nan 0.000 0.548 49 E N 1.231 121.485 120.200 0.090 0.000 2.280 49 E HA 0.142 4.492 4.350 -0.000 0.000 0.261 49 E C 0.518 177.147 176.600 0.048 0.000 1.088 49 E CA -0.424 56.012 56.400 0.061 0.000 0.915 49 E CB 1.268 30.995 29.700 0.046 0.000 1.141 49 E HN 0.198 nan 8.360 nan 0.000 0.433 50 S N 0.328 116.050 115.700 0.036 0.000 2.576 50 S HA 0.019 4.489 4.470 -0.000 0.000 0.276 50 S C 1.145 175.761 174.600 0.027 0.000 1.339 50 S CA -0.640 57.578 58.200 0.029 0.000 1.039 50 S CB 0.697 63.910 63.200 0.021 0.000 0.902 50 S HN 0.490 nan 8.310 nan 0.000 0.516 51 L N 2.955 124.193 121.223 0.025 0.000 2.043 51 L HA -0.054 4.286 4.340 -0.000 0.000 0.212 51 L C 2.622 179.501 176.870 0.015 0.000 1.075 51 L CA 2.476 57.329 54.840 0.022 0.000 0.752 51 L CB -1.564 40.507 42.059 0.020 0.000 0.891 51 L HN 0.973 nan 8.230 nan 0.000 0.432 52 A N -0.936 121.891 122.820 0.011 0.000 1.948 52 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 52 A C 1.999 179.585 177.584 0.004 0.000 1.177 52 A CA 2.079 54.119 52.037 0.005 0.000 0.636 52 A CB -0.814 18.188 19.000 0.004 0.000 0.815 52 A HN 0.562 nan 8.150 nan 0.000 0.449 53 D N -0.611 119.795 120.400 0.010 0.000 2.149 53 D HA -0.051 4.589 4.640 -0.000 0.000 0.201 53 D C 2.014 178.322 176.300 0.013 0.000 0.972 53 D CA 1.245 55.251 54.000 0.011 0.000 0.835 53 D CB -0.268 40.541 40.800 0.016 0.000 0.966 53 D HN 0.244 nan 8.370 nan 0.000 0.476 54 V N 0.930 120.855 119.914 0.018 0.000 2.548 54 V HA -0.146 3.974 4.120 -0.000 0.000 0.249 54 V C 2.256 178.354 176.094 0.006 0.000 1.055 54 V CA 1.230 63.544 62.300 0.024 0.000 1.065 54 V CB -0.245 31.602 31.823 0.039 0.000 0.681 54 V HN 0.133 nan 8.190 nan 0.000 0.462 55 K N 0.487 120.886 120.400 -0.002 0.000 2.148 55 K HA -0.049 4.271 4.320 -0.000 0.000 0.204 55 K C 2.162 178.736 176.600 -0.044 0.000 1.050 55 K CA 1.299 57.573 56.287 -0.022 0.000 0.942 55 K CB -0.310 32.180 32.500 -0.018 0.000 0.724 55 K HN 0.460 nan 8.250 nan 0.000 0.446 56 A N 0.939 123.740 122.820 -0.031 0.000 2.172 56 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 56 A C 2.134 179.687 177.584 -0.052 0.000 1.154 56 A CA 0.834 52.847 52.037 -0.040 0.000 0.701 56 A CB -0.334 18.655 19.000 -0.018 0.000 0.789 56 A HN 0.049 nan 8.150 nan 0.000 0.465 57 V N -1.083 118.807 119.914 -0.040 0.000 2.515 57 V HA -0.277 3.843 4.120 -0.000 0.000 0.250 57 V C 2.345 178.371 176.094 -0.115 0.000 1.058 57 V CA 1.800 64.087 62.300 -0.021 0.000 1.064 57 V CB -0.979 30.852 31.823 0.014 0.000 0.675 57 V HN 0.703 nan 8.190 nan 0.000 0.461 58 c N 0.977 119.442 118.600 -0.224 0.000 2.421 58 c HA -0.055 4.515 4.570 -0.000 0.000 0.296 58 c C 2.252 175.870 174.090 -0.786 0.000 1.470 58 c CA 1.210 57.196 56.329 -0.573 0.000 1.779 58 c CB -1.637 40.667 42.510 -0.343 0.000 1.715 58 c HN 0.721 nan 8.230 nan 0.000 0.564 59 S N -1.675 113.807 115.700 -0.363 0.000 2.741 59 S HA 0.285 4.755 4.470 -0.000 0.000 0.247 59 S C 0.109 174.682 174.600 -0.044 0.000 1.050 59 S CA -0.476 57.596 58.200 -0.213 0.000 1.025 59 S CB 0.032 63.162 63.200 -0.117 0.000 0.897 59 S HN 0.692 nan 8.310 nan 0.000 0.508 60 Q N 1.386 121.205 119.800 0.032 0.000 3.071 60 Q HA 0.404 4.744 4.340 -0.000 0.000 0.204 60 Q C -0.397 175.735 176.000 0.219 0.000 1.165 60 Q CA -0.924 54.949 55.803 0.118 0.000 0.372 60 Q CB 0.342 29.134 28.738 0.090 0.000 5.650 60 Q HN 0.301 nan 8.270 nan 0.000 0.309 61 K N 2.242 122.738 120.400 0.160 0.000 2.378 61 K HA 0.036 4.356 4.320 -0.000 0.000 0.288 61 K C -0.659 175.949 176.600 0.012 0.000 1.057 61 K CA 0.129 56.467 56.287 0.085 0.000 0.971 61 K CB 0.420 32.933 32.500 0.022 0.000 0.975 61 K HN 0.187 nan 8.250 nan 0.000 0.475 62 K N 4.401 124.733 120.400 -0.113 0.000 2.297 62 K HA 0.139 4.458 4.320 -0.000 0.000 0.286 62 K C -0.537 175.886 176.600 -0.296 0.000 1.053 62 K CA -0.536 55.450 56.287 -0.501 0.000 0.940 62 K CB 0.710 32.959 32.500 -0.418 0.000 1.019 62 K HN 0.480 nan 8.250 nan 0.000 0.475 63 V N 0.101 119.818 119.914 -0.329 0.000 3.141 63 V HA 0.461 4.581 4.120 -0.000 0.000 0.312 63 V C -0.139 175.848 176.094 -0.178 0.000 1.157 63 V CA -1.066 61.120 62.300 -0.190 0.000 1.041 63 V CB 1.576 33.317 31.823 -0.137 0.000 1.071 63 V HN 0.650 nan 8.190 nan 0.000 0.441 64 T N 1.271 115.755 114.554 -0.117 0.000 2.897 64 T HA 0.403 4.753 4.350 -0.000 0.000 0.294 64 T C 0.068 174.725 174.700 -0.071 0.000 1.004 64 T CA 0.010 62.057 62.100 -0.088 0.000 1.106 64 T CB 0.548 69.378 68.868 -0.064 0.000 0.949 64 T HN 0.962 nan 8.240 nan 0.000 0.520 65 c N 2.647 121.215 118.600 -0.052 0.000 2.403 65 c HA 0.296 4.866 4.570 -0.000 0.000 0.361 65 c C 2.218 176.303 174.090 -0.010 0.000 1.274 65 c CA -0.825 55.492 56.329 -0.020 0.000 2.433 65 c CB 0.457 42.969 42.510 0.004 0.000 2.323 65 c HN 0.955 nan 8.230 nan 0.000 0.614 66 K N 1.458 121.867 120.400 0.014 0.000 2.103 66 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 66 K C 1.331 177.934 176.600 0.004 0.000 1.048 66 K CA 1.864 58.160 56.287 0.014 0.000 0.930 66 K CB -0.163 32.361 32.500 0.040 0.000 0.716 66 K HN 0.759 nan 8.250 nan 0.000 0.444 67 N N -0.385 118.315 118.700 -0.000 0.000 2.362 67 N HA 0.015 4.755 4.740 -0.000 0.000 0.204 67 N C 0.827 176.325 175.510 -0.021 0.000 1.166 67 N CA 0.870 53.911 53.050 -0.015 0.000 0.831 67 N CB 0.454 38.922 38.487 -0.032 0.000 1.008 67 N HN 0.262 nan 8.380 nan 0.000 0.472 68 G N -0.920 107.868 108.800 -0.020 0.000 2.234 68 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 68 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 68 G C 0.005 174.886 174.900 -0.031 0.000 0.987 68 G CA 0.272 45.358 45.100 -0.025 0.000 0.625 68 G HN 0.445 nan 8.290 nan 0.000 0.532 69 Q N 0.395 120.176 119.800 -0.032 0.000 2.443 69 Q HA 0.475 4.815 4.340 -0.000 0.000 0.232 69 Q C 1.289 177.261 176.000 -0.046 0.000 1.026 69 Q CA 1.011 56.793 55.803 -0.034 0.000 0.924 69 Q CB 0.544 29.263 28.738 -0.032 0.000 1.256 69 Q HN 0.662 nan 8.270 nan 0.000 0.519 70 T N -2.383 112.140 114.554 -0.052 0.000 3.266 70 T HA 0.112 4.462 4.350 -0.000 0.000 0.278 70 T C 0.355 174.989 174.700 -0.110 0.000 1.010 70 T CA -0.569 61.479 62.100 -0.087 0.000 0.909 70 T CB -0.311 68.510 68.868 -0.078 0.000 1.122 70 T HN 0.538 nan 8.240 nan 0.000 0.536 71 N N 0.439 119.104 118.700 -0.059 0.000 2.380 71 N HA 0.166 4.906 4.740 -0.000 0.000 0.255 71 N C -0.555 174.971 175.510 0.026 0.000 1.158 71 N CA -0.416 52.638 53.050 0.005 0.000 0.878 71 N CB -0.489 38.038 38.487 0.066 0.000 1.138 71 N HN 0.271 nan 8.380 nan 0.000 0.509 72 c N 0.611 119.127 118.600 -0.140 0.000 2.391 72 c HA 0.579 5.149 4.570 -0.000 0.000 0.339 72 c C -0.749 173.128 174.090 -0.355 0.000 1.205 72 c CA -0.414 55.863 56.329 -0.085 0.000 1.937 72 c CB -0.110 42.356 42.510 -0.073 0.000 2.341 72 c HN 0.414 nan 8.230 nan 0.000 0.516 73 Y N 1.109 121.383 120.300 -0.044 0.000 2.406 73 Y HA 0.460 5.010 4.550 -0.000 0.000 0.340 73 Y C 0.048 175.916 175.900 -0.055 0.000 0.975 73 Y CA -0.360 57.716 58.100 -0.041 0.000 1.056 73 Y CB 1.174 39.617 38.460 -0.028 0.000 1.210 73 Y HN 0.607 nan 8.280 nan 0.000 0.448 74 Q N 2.256 122.102 119.800 0.077 0.000 2.256 74 Q HA 0.478 4.818 4.340 -0.000 0.000 0.257 74 Q C -0.529 175.524 176.000 0.089 0.000 0.936 74 Q CA -0.828 54.998 55.803 0.039 0.000 0.903 74 Q CB 1.232 29.957 28.738 -0.020 0.000 1.263 74 Q HN 0.813 nan 8.270 nan 0.000 0.440 75 S N 2.501 118.266 115.700 0.108 0.000 2.562 75 S HA 0.064 4.534 4.470 -0.000 0.000 0.281 75 S C 0.731 175.454 174.600 0.204 0.000 1.333 75 S CA -0.184 58.093 58.200 0.128 0.000 1.052 75 S CB 1.066 64.325 63.200 0.099 0.000 0.884 75 S HN 0.832 nan 8.310 nan 0.000 0.506 76 K N 1.400 121.888 120.400 0.146 0.000 2.217 76 K HA 0.070 4.390 4.320 -0.000 0.000 0.202 76 K C 0.317 177.051 176.600 0.223 0.000 1.051 76 K CA 0.550 56.934 56.287 0.162 0.000 0.952 76 K CB -0.130 32.422 32.500 0.086 0.000 0.736 76 K HN 0.448 nan 8.250 nan 0.000 0.453 77 S N 0.981 116.745 115.700 0.107 0.000 2.704 77 S HA 0.273 4.743 4.470 -0.000 0.000 0.305 77 S C -0.340 174.074 174.600 -0.310 0.000 1.107 77 S CA -0.822 57.350 58.200 -0.047 0.000 0.993 77 S CB 1.723 64.904 63.200 -0.032 0.000 1.110 77 S HN 0.391 nan 8.310 nan 0.000 0.534 78 T N -0.101 114.213 114.554 -0.401 0.000 2.882 78 T HA 0.690 5.040 4.350 -0.000 0.000 0.287 78 T C -0.229 174.379 174.700 -0.153 0.000 1.014 78 T CA -0.586 61.274 62.100 -0.400 0.000 1.049 78 T CB 0.178 68.878 68.868 -0.279 0.000 1.001 78 T HN 0.489 nan 8.240 nan 0.000 0.525 79 M N 0.546 120.098 119.600 -0.080 0.000 2.593 79 M HA 0.417 4.897 4.480 -0.000 0.000 0.290 79 M C -0.338 175.975 176.300 0.022 0.000 1.244 79 M CA -0.922 54.373 55.300 -0.008 0.000 0.857 79 M CB 2.830 35.446 32.600 0.026 0.000 1.738 79 M HN 0.496 nan 8.290 nan 0.000 0.461 80 R N 2.455 122.984 120.500 0.048 0.000 2.267 80 R HA 0.626 4.966 4.340 -0.000 0.000 0.319 80 R C -0.753 175.634 176.300 0.145 0.000 1.067 80 R CA -0.106 56.044 56.100 0.083 0.000 0.936 80 R CB 0.102 30.450 30.300 0.081 0.000 1.006 80 R HN 0.634 nan 8.270 nan 0.000 0.452 81 I N -1.895 118.755 120.570 0.134 0.000 2.969 81 I HA 0.548 4.718 4.170 -0.000 0.000 0.307 81 I C -0.847 175.348 176.117 0.131 0.000 1.149 81 I CA -0.861 60.496 61.300 0.096 0.000 1.008 81 I CB 2.877 40.900 38.000 0.039 0.000 1.232 81 I HN 0.202 nan 8.210 nan 0.000 0.435 82 T N 2.054 116.684 114.554 0.126 0.000 2.812 82 T HA 0.373 4.723 4.350 -0.000 0.000 0.282 82 T C -1.089 173.678 174.700 0.111 0.000 0.990 82 T CA -0.272 61.931 62.100 0.172 0.000 0.960 82 T CB 1.182 70.238 68.868 0.314 0.000 0.948 82 T HN 0.511 nan 8.240 nan 0.000 0.438 83 D N 1.743 122.191 120.400 0.079 0.000 2.198 83 D HA 0.441 5.081 4.640 -0.000 0.000 0.245 83 D C -0.579 175.776 176.300 0.092 0.000 1.079 83 D CA -0.302 53.716 54.000 0.030 0.000 0.854 83 D CB 1.032 41.851 40.800 0.031 0.000 1.148 83 D HN 0.482 nan 8.370 nan 0.000 0.456 84 c N 3.309 121.948 118.600 0.065 0.000 2.345 84 c HA 0.585 5.155 4.570 -0.000 0.000 0.323 84 c C 0.183 174.386 174.090 0.188 0.000 1.276 84 c CA -0.803 55.601 56.329 0.125 0.000 1.543 84 c CB 0.277 42.794 42.510 0.011 0.000 2.211 84 c HN 0.408 nan 8.230 nan 0.000 0.493 85 R N 1.748 122.418 120.500 0.284 0.000 2.575 85 R HA 0.372 4.712 4.340 -0.000 0.000 0.293 85 R C -0.602 175.823 176.300 0.208 0.000 0.983 85 R CA -0.598 55.643 56.100 0.235 0.000 0.887 85 R CB 1.868 32.238 30.300 0.117 0.000 1.184 85 R HN 0.731 nan 8.270 nan 0.000 0.445 86 E N 1.881 122.109 120.200 0.046 0.000 2.442 86 E HA -0.039 4.311 4.350 -0.000 0.000 0.262 86 E C -0.036 176.481 176.600 -0.138 0.000 1.004 86 E CA 0.504 56.729 56.400 -0.292 0.000 0.928 86 E CB 0.754 30.302 29.700 -0.254 0.000 0.937 86 E HN 0.500 nan 8.360 nan 0.000 0.446 87 T N 0.407 114.860 114.554 -0.168 0.000 2.904 87 T HA 0.237 4.587 4.350 -0.000 0.000 0.290 87 T C 1.408 176.066 174.700 -0.069 0.000 1.018 87 T CA -0.459 61.598 62.100 -0.072 0.000 1.075 87 T CB 1.595 70.431 68.868 -0.054 0.000 0.986 87 T HN 0.515 nan 8.240 nan 0.000 0.523 88 G N 1.223 110.001 108.800 -0.037 0.000 2.556 88 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 88 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 88 G C 1.438 176.318 174.900 -0.035 0.000 1.156 88 G CA 1.054 46.137 45.100 -0.029 0.000 0.766 88 G HN 1.109 nan 8.290 nan 0.000 0.583 89 S N -0.588 115.090 115.700 -0.036 0.000 2.743 89 S HA 0.414 4.884 4.470 -0.000 0.000 0.230 89 S C 0.686 175.257 174.600 -0.049 0.000 0.950 89 S CA 0.235 58.415 58.200 -0.034 0.000 0.976 89 S CB 0.215 63.399 63.200 -0.025 0.000 0.779 89 S HN 0.195 nan 8.310 nan 0.000 0.487 90 S N 1.821 117.477 115.700 -0.074 0.000 2.481 90 S HA 0.415 4.885 4.470 -0.000 0.000 0.276 90 S C -0.473 174.090 174.600 -0.061 0.000 1.247 90 S CA -0.491 57.648 58.200 -0.102 0.000 1.053 90 S CB 0.316 63.398 63.200 -0.196 0.000 0.925 90 S HN 0.638 nan 8.310 nan 0.000 0.491 91 K N 4.271 124.647 120.400 -0.040 0.000 2.581 91 K HA 0.190 4.510 4.320 -0.000 0.000 0.249 91 K C -1.484 175.128 176.600 0.021 0.000 0.966 91 K CA -0.751 55.539 56.287 0.005 0.000 0.811 91 K CB 0.930 33.429 32.500 -0.001 0.000 1.223 91 K HN 0.687 nan 8.250 nan 0.000 0.438 92 Y N 5.872 126.159 120.300 -0.021 0.000 2.810 92 Y HA 0.004 4.554 4.550 -0.000 0.000 0.332 92 Y C -1.424 174.475 175.900 -0.003 0.000 1.243 92 Y CA -0.470 57.627 58.100 -0.005 0.000 1.537 92 Y CB 0.825 39.287 38.460 0.003 0.000 1.265 92 Y HN 0.513 nan 8.280 nan 0.000 0.572 93 P HA 0.105 nan 4.420 nan 0.000 0.256 93 P C -1.287 175.748 177.300 -0.441 0.000 1.384 93 P CA 0.239 62.680 63.100 -1.098 0.000 0.879 93 P CB -0.062 31.074 31.700 -0.941 0.000 1.403 94 N N -0.018 118.540 118.700 -0.237 0.000 2.898 94 N HA 0.205 4.945 4.740 -0.000 0.000 0.245 94 N C -0.660 174.805 175.510 -0.075 0.000 1.185 94 N CA -0.449 52.530 53.050 -0.118 0.000 0.879 94 N CB 0.340 38.775 38.487 -0.087 0.000 1.157 94 N HN 0.053 nan 8.380 nan 0.000 0.503 95 c N 1.645 120.224 118.600 -0.036 0.000 2.536 95 c HA 0.783 5.353 4.570 -0.000 0.000 0.396 95 c C 0.776 174.833 174.090 -0.055 0.000 1.279 95 c CA -0.541 55.768 56.329 -0.034 0.000 2.148 95 c CB -0.436 42.152 42.510 0.130 0.000 2.584 95 c HN 0.636 nan 8.230 nan 0.000 0.579 96 A N 2.675 125.364 122.820 -0.218 0.000 2.422 96 A HA 0.840 5.160 4.320 -0.000 0.000 0.302 96 A C -1.592 175.805 177.584 -0.312 0.000 1.041 96 A CA -0.351 51.611 52.037 -0.125 0.000 0.708 96 A CB 0.784 19.733 19.000 -0.084 0.000 1.257 96 A HN 0.791 nan 8.150 nan 0.000 0.414 97 Y N 0.423 120.740 120.300 0.028 0.000 2.545 97 Y HA 0.575 5.125 4.550 -0.000 0.000 0.348 97 Y C 0.157 176.084 175.900 0.045 0.000 1.002 97 Y CA -0.709 57.414 58.100 0.039 0.000 1.039 97 Y CB 2.313 40.803 38.460 0.051 0.000 1.271 97 Y HN 0.720 nan 8.280 nan 0.000 0.467 98 K N 1.017 121.542 120.400 0.208 0.000 2.156 98 K HA 0.527 4.847 4.320 -0.000 0.000 0.271 98 K C -1.013 175.689 176.600 0.170 0.000 0.995 98 K CA -0.356 56.016 56.287 0.141 0.000 0.890 98 K CB 0.925 33.480 32.500 0.092 0.000 1.073 98 K HN 0.708 nan 8.250 nan 0.000 0.454 99 T N 2.912 117.554 114.554 0.148 0.000 2.767 99 T HA 0.244 4.594 4.350 -0.000 0.000 0.288 99 T C -0.835 173.928 174.700 0.106 0.000 0.963 99 T CA -0.306 61.888 62.100 0.156 0.000 1.019 99 T CB 1.294 70.262 68.868 0.167 0.000 0.923 99 T HN 0.534 nan 8.240 nan 0.000 0.468 100 T N 4.571 119.185 114.554 0.100 0.000 2.847 100 T HA 0.321 4.671 4.350 -0.000 0.000 0.291 100 T C -0.440 174.293 174.700 0.056 0.000 0.998 100 T CA -0.732 61.407 62.100 0.066 0.000 0.967 100 T CB 1.153 70.059 68.868 0.063 0.000 0.954 100 T HN 0.488 nan 8.240 nan 0.000 0.441 101 Q N 2.632 122.450 119.800 0.029 0.000 2.340 101 Q HA 0.661 5.001 4.340 -0.000 0.000 0.259 101 Q C -0.092 175.920 176.000 0.019 0.000 0.964 101 Q CA -0.787 55.024 55.803 0.014 0.000 0.900 101 Q CB 1.687 30.405 28.738 -0.033 0.000 1.228 101 Q HN 0.605 nan 8.270 nan 0.000 0.449 102 V N -0.858 119.076 119.914 0.032 0.000 3.156 102 V HA 0.593 4.713 4.120 -0.000 0.000 0.311 102 V C -0.810 175.303 176.094 0.031 0.000 1.208 102 V CA -1.101 61.217 62.300 0.031 0.000 1.063 102 V CB 2.435 34.283 31.823 0.040 0.000 1.098 102 V HN 0.692 nan 8.190 nan 0.000 0.452 103 E N 0.693 120.907 120.200 0.024 0.000 2.325 103 E HA 0.571 4.921 4.350 -0.000 0.000 0.248 103 E C -1.149 175.454 176.600 0.005 0.000 0.912 103 E CA -0.474 55.931 56.400 0.009 0.000 0.782 103 E CB 1.969 31.665 29.700 -0.006 0.000 1.264 103 E HN 0.632 nan 8.360 nan 0.000 0.417 104 K N 0.715 121.122 120.400 0.012 0.000 2.439 104 K HA 0.443 4.763 4.320 -0.000 0.000 0.260 104 K C -0.679 175.911 176.600 -0.016 0.000 1.032 104 K CA -0.916 55.387 56.287 0.026 0.000 0.882 104 K CB 1.749 34.301 32.500 0.087 0.000 1.420 104 K HN 0.373 nan 8.250 nan 0.000 0.455 105 H N 0.856 119.950 119.070 0.040 0.000 2.505 105 H HA 0.321 4.877 4.556 -0.000 0.000 0.351 105 H C -0.086 175.259 175.328 0.027 0.000 1.151 105 H CA -0.176 55.889 56.048 0.028 0.000 1.339 105 H CB 0.938 30.706 29.762 0.010 0.000 1.483 105 H HN 0.432 nan 8.280 nan 0.000 0.558 106 I N -0.452 120.188 120.570 0.117 0.000 2.797 106 I HA 0.530 4.700 4.170 -0.000 0.000 0.307 106 I C -0.637 175.409 176.117 -0.117 0.000 1.033 106 I CA -0.992 60.301 61.300 -0.011 0.000 1.071 106 I CB 1.987 40.011 38.000 0.040 0.000 1.255 106 I HN 0.311 nan 8.210 nan 0.000 0.445 107 I N 5.074 125.445 120.570 -0.332 0.000 2.439 107 I HA 0.492 4.662 4.170 -0.000 0.000 0.285 107 I C -0.493 175.356 176.117 -0.448 0.000 1.021 107 I CA -0.890 60.249 61.300 -0.268 0.000 1.091 107 I CB 1.984 39.863 38.000 -0.201 0.000 1.242 107 I HN 0.560 nan 8.210 nan 0.000 0.439 108 V N 2.578 122.351 119.914 -0.236 0.000 2.960 108 V HA 0.941 5.061 4.120 -0.000 0.000 0.315 108 V C -0.094 176.006 176.094 0.011 0.000 1.087 108 V CA -0.758 61.435 62.300 -0.178 0.000 0.982 108 V CB 1.815 33.585 31.823 -0.089 0.000 1.039 108 V HN 0.731 nan 8.190 nan 0.000 0.437 109 A N 1.458 124.321 122.820 0.072 0.000 2.290 109 A HA 0.739 5.059 4.320 -0.000 0.000 0.310 109 A C -0.175 177.489 177.584 0.132 0.000 1.202 109 A CA -0.333 51.797 52.037 0.153 0.000 0.837 109 A CB 0.411 19.555 19.000 0.240 0.000 1.139 109 A HN 1.102 nan 8.150 nan 0.000 0.509 110 c N 1.752 120.447 118.600 0.158 0.000 2.411 110 c HA 0.925 5.495 4.570 -0.000 0.000 0.330 110 c C 0.895 175.030 174.090 0.075 0.000 1.224 110 c CA -0.002 56.379 56.329 0.086 0.000 1.770 110 c CB 0.979 43.507 42.510 0.029 0.000 2.297 110 c HN 1.132 nan 8.230 nan 0.000 0.507 111 G N 0.699 109.523 108.800 0.041 0.000 2.694 111 G HA2 0.791 4.751 3.960 -0.000 0.000 0.290 111 G HA3 0.791 4.751 3.960 -0.000 0.000 0.290 111 G C -0.340 174.568 174.900 0.014 0.000 1.386 111 G CA 0.341 45.460 45.100 0.031 0.000 0.872 111 G HN 1.684 nan 8.290 nan 0.000 0.475 112 G N -0.489 108.319 108.800 0.012 0.000 2.782 112 G HA2 0.223 4.183 3.960 -0.000 0.000 0.228 112 G HA3 0.223 4.183 3.960 -0.000 0.000 0.228 112 G C -0.588 174.312 174.900 -0.000 0.000 1.372 112 G CA 0.085 45.188 45.100 0.005 0.000 0.862 112 G HN 0.988 nan 8.290 nan 0.000 0.547 113 K N 1.149 121.547 120.400 -0.002 0.000 2.637 113 K HA 0.409 4.729 4.320 -0.000 0.000 0.248 113 K C -1.829 174.767 176.600 -0.007 0.000 0.971 113 K CA -1.170 55.113 56.287 -0.006 0.000 0.858 113 K CB 1.444 33.943 32.500 -0.002 0.000 1.170 113 K HN 0.754 nan 8.250 nan 0.000 0.443 114 P HA 0.069 nan 4.420 nan 0.000 0.269 114 P C -0.247 177.038 177.300 -0.024 0.000 1.215 114 P CA -0.312 62.776 63.100 -0.020 0.000 0.780 114 P CB 0.728 32.414 31.700 -0.022 0.000 0.898 115 S N 0.416 116.092 115.700 -0.039 0.000 2.498 115 S HA 0.336 4.806 4.470 -0.000 0.000 0.281 115 S C 0.120 174.686 174.600 -0.058 0.000 1.265 115 S CA -0.564 57.606 58.200 -0.051 0.000 1.071 115 S CB -0.666 62.480 63.200 -0.090 0.000 0.894 115 S HN 0.404 nan 8.310 nan 0.000 0.491 116 V N 3.180 123.074 119.914 -0.034 0.000 3.130 116 V HA 0.741 4.861 4.120 -0.000 0.000 0.310 116 V C -3.017 173.073 176.094 -0.005 0.000 1.158 116 V CA -2.999 59.286 62.300 -0.025 0.000 1.029 116 V CB 1.254 33.072 31.823 -0.009 0.000 1.057 116 V HN 0.564 nan 8.190 nan 0.000 0.436 117 P HA 0.246 nan 4.420 nan 0.000 0.267 117 P C 0.585 177.914 177.300 0.049 0.000 1.209 117 P CA 0.307 63.425 63.100 0.030 0.000 0.763 117 P CB 0.964 32.683 31.700 0.032 0.000 0.816 118 V N 0.504 120.460 119.914 0.071 0.000 3.572 118 V HA 0.316 4.436 4.120 -0.000 0.000 0.260 118 V C 0.309 176.487 176.094 0.141 0.000 1.324 118 V CA 0.582 62.932 62.300 0.083 0.000 1.068 118 V CB -0.708 31.156 31.823 0.068 0.000 0.837 118 V HN 0.526 nan 8.190 nan 0.000 0.450 119 H N -0.393 118.700 119.070 0.039 0.000 2.930 119 H HA 0.614 5.170 4.556 -0.000 0.000 0.371 119 H C -1.791 173.579 175.328 0.070 0.000 1.169 119 H CA -1.194 54.886 56.048 0.053 0.000 1.157 119 H CB 2.027 31.807 29.762 0.031 0.000 1.789 119 H HN 0.146 nan 8.280 nan 0.000 0.547 120 F N 4.300 123.978 119.950 -0.454 0.000 2.385 120 F HA 0.242 4.769 4.527 -0.000 0.000 0.360 120 F C 0.369 175.733 175.800 -0.728 0.000 1.122 120 F CA -0.333 57.429 58.000 -0.398 0.000 1.090 120 F CB 1.088 39.939 39.000 -0.248 0.000 1.150 120 F HN 0.793 nan 8.300 nan 0.000 0.472 121 D N 3.686 123.590 120.400 -0.826 0.000 2.197 121 D HA 0.381 5.021 4.640 -0.000 0.000 0.212 121 D C -0.188 175.987 176.300 -0.208 0.000 0.963 121 D CA 1.265 55.002 54.000 -0.439 0.000 0.864 121 D CB 0.452 41.143 40.800 -0.181 0.000 1.009 121 D HN 0.626 nan 8.370 nan 0.000 0.479 122 A N -1.212 121.380 122.820 -0.380 0.000 2.522 122 A HA 0.565 4.885 4.320 -0.000 0.000 0.291 122 A C -1.353 176.153 177.584 -0.130 0.000 1.039 122 A CA -0.306 51.672 52.037 -0.099 0.000 0.643 122 A CB 0.679 19.652 19.000 -0.044 0.000 1.310 122 A HN 0.161 nan 8.150 nan 0.000 0.436 123 S N -0.622 115.133 115.700 0.091 0.000 2.568 123 S HA 0.901 5.371 4.470 -0.000 0.000 0.293 123 S C -0.703 173.950 174.600 0.089 0.000 1.089 123 S CA -0.331 57.946 58.200 0.129 0.000 0.945 123 S CB 1.508 64.853 63.200 0.242 0.000 1.077 123 S HN 2.223 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.976 119.914 0.103 0.000 2.409 124 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 124 V CA 0.000 62.352 62.300 0.087 0.000 1.235 124 V CB 0.000 31.839 31.823 0.027 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556