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 2e0l_1_B DATA FIRST_RESID 1 DATA SEQUENCE KESRAKKFQR QHMDSDSSPS SSSTYcNLMM LLRNMTQGRc KPVNTFVHEP DATA SEQUENCE LVDVQNVcFQ EKVTcKNGQG NcYKSNSSMH ITDcRLTNGS RYPNcAYRTS DATA SEQUENCE PKERHIIVAc EGSPYVPVHF DASVEDST 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 0.000 176.610 176.600 0.016 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.506 32.500 0.010 0.000 1.064 2 E N 1.493 121.705 120.200 0.019 0.000 2.281 2 E HA 0.389 4.739 4.350 0.000 0.000 0.266 2 E C -1.308 175.311 176.600 0.031 0.000 0.893 2 E CA -0.430 55.985 56.400 0.025 0.000 0.798 2 E CB 1.561 31.275 29.700 0.023 0.000 1.245 2 E HN 0.412 nan 8.360 nan 0.000 0.410 3 S N 3.091 118.812 115.700 0.036 0.000 2.589 3 S HA 0.194 4.664 4.470 0.000 0.000 0.265 3 S C 1.076 175.710 174.600 0.056 0.000 1.342 3 S CA -0.409 57.815 58.200 0.040 0.000 1.005 3 S CB 1.372 64.594 63.200 0.038 0.000 0.909 3 S HN 0.648 nan 8.310 nan 0.000 0.555 4 R N 1.013 121.547 120.500 0.056 0.000 2.096 4 R HA -0.088 4.252 4.340 0.000 0.000 0.235 4 R C 2.576 178.945 176.300 0.115 0.000 1.127 4 R CA 1.355 57.504 56.100 0.082 0.000 0.968 4 R CB -1.014 29.323 30.300 0.062 0.000 0.861 4 R HN 0.827 nan 8.270 nan 0.000 0.440 5 A N 1.398 124.264 122.820 0.077 0.000 1.902 5 A HA -0.204 4.116 4.320 0.000 0.000 0.217 5 A C 2.072 179.748 177.584 0.153 0.000 1.181 5 A CA 1.484 53.574 52.037 0.088 0.000 0.623 5 A CB -0.257 18.763 19.000 0.034 0.000 0.818 5 A HN 0.067 nan 8.150 nan 0.000 0.443 6 K N 0.197 120.661 120.400 0.108 0.000 2.057 6 K HA -0.111 4.209 4.320 0.000 0.000 0.206 6 K C 2.047 178.707 176.600 0.100 0.000 1.050 6 K CA 1.873 58.218 56.287 0.097 0.000 0.935 6 K CB -0.237 32.300 32.500 0.060 0.000 0.715 6 K HN 0.473 nan 8.250 nan 0.000 0.439 7 K N -0.704 119.756 120.400 0.100 0.000 2.063 7 K HA -0.188 4.132 4.320 0.000 0.000 0.208 7 K C 2.039 178.700 176.600 0.102 0.000 1.048 7 K CA 1.660 57.993 56.287 0.077 0.000 0.928 7 K CB -0.361 32.188 32.500 0.082 0.000 0.713 7 K HN 0.174 nan 8.250 nan 0.000 0.442 8 F N 1.985 121.976 119.950 0.068 0.000 2.095 8 F HA -0.248 4.279 4.527 0.000 0.000 0.298 8 F C 2.200 178.063 175.800 0.105 0.000 1.104 8 F CA 1.770 59.859 58.000 0.147 0.000 1.232 8 F CB -0.105 38.978 39.000 0.138 0.000 0.987 8 F HN 0.160 nan 8.300 nan 0.000 0.475 9 Q N -0.158 119.779 119.800 0.229 0.000 2.050 9 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 9 Q C 2.403 178.381 176.000 -0.037 0.000 0.980 9 Q CA 1.836 57.703 55.803 0.106 0.000 0.840 9 Q CB -0.391 28.438 28.738 0.151 0.000 0.898 9 Q HN 0.443 nan 8.270 nan 0.000 0.424 10 R N 0.786 121.262 120.500 -0.040 0.000 2.073 10 R HA -0.178 4.162 4.340 0.000 0.000 0.234 10 R C 2.048 178.250 176.300 -0.163 0.000 1.134 10 R CA 1.674 57.733 56.100 -0.067 0.000 0.952 10 R CB 0.059 30.329 30.300 -0.050 0.000 0.850 10 R HN 0.319 nan 8.270 nan 0.000 0.433 11 Q N -1.526 118.061 119.800 -0.355 0.000 2.187 11 Q HA -0.085 4.255 4.340 0.000 0.000 0.199 11 Q C 1.056 176.387 176.000 -1.115 0.000 0.957 11 Q CA 0.894 56.259 55.803 -0.729 0.000 0.857 11 Q CB 0.377 28.559 28.738 -0.925 0.000 0.929 11 Q HN 0.587 nan 8.270 nan 0.000 0.453 12 H N -2.094 116.627 119.070 -0.582 0.000 3.440 12 H HA 0.247 4.803 4.556 0.000 0.000 0.259 12 H C 0.069 175.173 175.328 -0.374 0.000 1.120 12 H CA 0.002 55.610 56.048 -0.734 0.000 1.191 12 H CB 0.908 30.010 29.762 -1.099 0.000 1.537 12 H HN 0.093 nan 8.280 nan 0.000 0.547 13 M N 1.389 120.930 119.600 -0.098 0.000 2.209 13 M HA 0.202 4.682 4.480 0.000 0.000 0.355 13 M C -0.463 175.880 176.300 0.072 0.000 1.171 13 M CA -0.214 55.101 55.300 0.025 0.000 1.069 13 M CB 1.484 34.120 32.600 0.061 0.000 1.622 13 M HN -0.029 nan 8.290 nan 0.000 0.459 14 D N 1.018 121.425 120.400 0.012 0.000 2.621 14 D HA 0.315 4.955 4.640 0.000 0.000 0.274 14 D C 0.287 176.577 176.300 -0.016 0.000 1.215 14 D CA 0.009 53.979 54.000 -0.050 0.000 0.810 14 D CB 0.739 41.428 40.800 -0.185 0.000 1.248 14 D HN 0.428 nan 8.370 nan 0.000 0.517 15 S N 0.413 116.133 115.700 0.034 0.000 2.423 15 S HA -0.076 4.394 4.470 0.000 0.000 0.231 15 S C 0.962 175.603 174.600 0.068 0.000 1.014 15 S CA 0.682 58.921 58.200 0.064 0.000 0.965 15 S CB 0.224 63.462 63.200 0.063 0.000 0.785 15 S HN 0.463 nan 8.310 nan 0.000 0.495 16 D N 0.892 121.324 120.400 0.053 0.000 2.363 16 D HA 0.236 4.876 4.640 0.000 0.000 0.214 16 D C -0.125 176.206 176.300 0.052 0.000 1.093 16 D CA 0.143 54.169 54.000 0.044 0.000 0.837 16 D CB 0.527 41.342 40.800 0.026 0.000 0.948 16 D HN 0.157 nan 8.370 nan 0.000 0.507 17 S N 0.117 115.880 115.700 0.104 0.000 2.617 17 S HA 0.240 4.710 4.470 0.000 0.000 0.283 17 S C 0.231 174.875 174.600 0.074 0.000 1.189 17 S CA -0.526 57.753 58.200 0.133 0.000 1.036 17 S CB 2.167 65.531 63.200 0.273 0.000 1.014 17 S HN 0.091 nan 8.310 nan 0.000 0.522 18 S N 2.166 117.838 115.700 -0.047 0.000 2.558 18 S HA 0.116 4.586 4.470 0.000 0.000 0.288 18 S C -1.701 172.627 174.600 -0.453 0.000 1.318 18 S CA -0.901 57.185 58.200 -0.191 0.000 1.056 18 S CB 0.265 63.373 63.200 -0.153 0.000 0.853 18 S HN 0.397 nan 8.310 nan 0.000 0.505 19 P HA 0.031 nan 4.420 nan 0.000 0.219 19 P C 0.309 177.269 177.300 -0.566 0.000 1.150 19 P CA 0.585 63.225 63.100 -0.767 0.000 0.814 19 P CB 0.092 31.306 31.700 -0.810 0.000 0.787 20 S N 0.405 115.887 115.700 -0.363 0.000 3.869 20 S HA 0.207 4.677 4.470 0.000 0.000 0.241 20 S C 0.029 174.483 174.600 -0.243 0.000 1.363 20 S CA -0.405 57.651 58.200 -0.239 0.000 0.894 20 S CB -1.410 61.703 63.200 -0.145 0.000 1.519 20 S HN -0.022 nan 8.310 nan 0.000 0.470 21 S N 3.187 118.679 115.700 -0.348 0.000 2.546 21 S HA 0.099 4.569 4.470 0.000 0.000 0.290 21 S C 0.780 175.309 174.600 -0.117 0.000 1.290 21 S CA -0.415 57.580 58.200 -0.341 0.000 1.069 21 S CB 0.573 63.391 63.200 -0.637 0.000 0.846 21 S HN 0.868 nan 8.310 nan 0.000 0.495 22 S N 2.212 117.901 115.700 -0.019 0.000 2.634 22 S HA 0.188 4.658 4.470 0.000 0.000 0.261 22 S C 1.583 176.221 174.600 0.063 0.000 1.271 22 S CA -0.189 58.023 58.200 0.020 0.000 0.985 22 S CB 0.690 63.909 63.200 0.031 0.000 0.968 22 S HN 0.815 nan 8.310 nan 0.000 0.568 23 S N -0.072 115.659 115.700 0.052 0.000 2.442 23 S HA -0.134 4.336 4.470 0.000 0.000 0.236 23 S C 1.575 176.230 174.600 0.091 0.000 1.007 23 S CA 1.305 59.545 58.200 0.065 0.000 0.965 23 S CB -1.570 61.657 63.200 0.045 0.000 0.773 23 S HN 1.060 nan 8.310 nan 0.000 0.504 24 T N -2.714 111.893 114.554 0.087 0.000 3.107 24 T HA 0.180 4.530 4.350 0.000 0.000 0.249 24 T C 1.253 176.007 174.700 0.090 0.000 1.096 24 T CA 0.046 62.194 62.100 0.079 0.000 1.012 24 T CB -0.692 68.201 68.868 0.043 0.000 0.977 24 T HN 0.470 nan 8.240 nan 0.000 0.527 25 Y N 1.527 121.819 120.300 -0.013 0.000 2.081 25 Y HA -0.225 4.325 4.550 0.000 0.000 0.280 25 Y C 2.419 178.274 175.900 -0.075 0.000 1.163 25 Y CA 1.398 59.467 58.100 -0.051 0.000 1.135 25 Y CB -0.836 37.597 38.460 -0.045 0.000 0.970 25 Y HN 0.319 nan 8.280 nan 0.000 0.498 26 c N 0.952 119.616 118.600 0.107 0.000 2.425 26 c HA -0.175 4.395 4.570 0.000 0.000 0.277 26 c C 2.478 176.505 174.090 -0.105 0.000 1.280 26 c CA 1.194 57.505 56.329 -0.030 0.000 1.744 26 c CB -1.446 41.160 42.510 0.159 0.000 1.989 26 c HN 0.646 nan 8.230 nan 0.000 0.491 27 N N 1.174 119.906 118.700 0.054 0.000 2.061 27 N HA -0.115 4.625 4.740 0.000 0.000 0.193 27 N C 1.380 176.868 175.510 -0.037 0.000 1.030 27 N CA 1.383 54.489 53.050 0.093 0.000 0.856 27 N CB -0.514 38.025 38.487 0.087 0.000 1.023 27 N HN 0.330 nan 8.380 nan 0.000 0.424 28 L N 0.174 121.319 121.223 -0.129 0.000 2.095 28 L HA 0.067 4.407 4.340 0.000 0.000 0.204 28 L C 2.251 178.956 176.870 -0.273 0.000 1.080 28 L CA 1.072 55.807 54.840 -0.176 0.000 0.759 28 L CB -0.444 41.505 42.059 -0.183 0.000 0.914 28 L HN 0.142 nan 8.230 nan 0.000 0.439 29 M N -1.656 117.656 119.600 -0.479 0.000 2.200 29 M HA -0.096 4.384 4.480 0.000 0.000 0.265 29 M C 2.196 178.322 176.300 -0.290 0.000 1.066 29 M CA 1.326 56.271 55.300 -0.592 0.000 1.127 29 M CB -0.702 31.123 32.600 -1.290 0.000 1.379 29 M HN 0.213 nan 8.290 nan 0.000 0.420 30 M N -0.080 119.374 119.600 -0.242 0.000 2.159 30 M HA -0.158 4.322 4.480 0.000 0.000 0.263 30 M C 2.288 178.536 176.300 -0.086 0.000 1.063 30 M CA 1.350 56.539 55.300 -0.186 0.000 1.110 30 M CB -1.618 30.661 32.600 -0.535 0.000 1.374 30 M HN 0.247 nan 8.290 nan 0.000 0.411 31 L N 0.636 121.818 121.223 -0.068 0.000 1.994 31 L HA -0.120 4.220 4.340 0.000 0.000 0.208 31 L C 2.186 179.027 176.870 -0.048 0.000 1.071 31 L CA 1.738 56.561 54.840 -0.029 0.000 0.745 31 L CB -0.893 41.151 42.059 -0.025 0.000 0.892 31 L HN 0.210 nan 8.230 nan 0.000 0.431 32 L N -0.557 120.612 121.223 -0.090 0.000 2.131 32 L HA -0.118 4.222 4.340 0.000 0.000 0.210 32 L C 1.878 178.708 176.870 -0.066 0.000 1.092 32 L CA 0.720 55.507 54.840 -0.088 0.000 0.759 32 L CB -0.407 41.571 42.059 -0.134 0.000 0.903 32 L HN 0.225 nan 8.230 nan 0.000 0.435 33 R N 0.102 120.567 120.500 -0.059 0.000 2.426 33 R HA 0.108 4.448 4.340 0.000 0.000 0.263 33 R C 0.044 176.324 176.300 -0.033 0.000 0.961 33 R CA -0.076 56.005 56.100 -0.032 0.000 1.086 33 R CB -0.717 29.597 30.300 0.022 0.000 1.186 33 R HN 0.288 nan 8.270 nan 0.000 0.537 34 N N -0.381 118.306 118.700 -0.023 0.000 2.741 34 N HA -0.173 4.567 4.740 0.000 0.000 0.250 34 N C 0.169 175.676 175.510 -0.005 0.000 1.115 34 N CA 0.844 53.891 53.050 -0.006 0.000 0.724 34 N CB -0.942 37.540 38.487 -0.008 0.000 1.090 34 N HN 0.227 nan 8.380 nan 0.000 0.558 35 M N -0.764 118.827 119.600 -0.015 0.000 2.505 35 M HA 0.093 4.573 4.480 0.000 0.000 0.230 35 M C 1.006 177.344 176.300 0.064 0.000 1.153 35 M CA 0.790 56.081 55.300 -0.014 0.000 0.997 35 M CB 0.163 32.712 32.600 -0.085 0.000 1.606 35 M HN 0.325 nan 8.290 nan 0.000 0.481 36 T N -3.272 111.345 114.554 0.104 0.000 3.252 36 T HA 0.253 4.603 4.350 0.000 0.000 0.286 36 T C 0.131 175.000 174.700 0.281 0.000 1.013 36 T CA -0.545 61.680 62.100 0.208 0.000 0.914 36 T CB 0.271 69.265 68.868 0.209 0.000 1.131 36 T HN 0.044 nan 8.240 nan 0.000 0.529 37 Q N 0.989 120.895 119.800 0.177 0.000 2.303 37 Q HA 0.566 4.906 4.340 0.000 0.000 0.257 37 Q C 1.225 177.264 176.000 0.065 0.000 0.941 37 Q CA 0.511 56.423 55.803 0.182 0.000 0.931 37 Q CB 1.215 30.008 28.738 0.091 0.000 1.215 37 Q HN 0.548 nan 8.270 nan 0.000 0.437 38 G N 3.213 112.016 108.800 0.005 0.000 2.640 38 G HA2 -0.294 3.666 3.960 0.000 0.000 0.226 38 G HA3 -0.294 3.666 3.960 0.000 0.000 0.226 38 G C 0.195 174.458 174.900 -1.062 0.000 1.222 38 G CA 0.470 45.337 45.100 -0.389 0.000 0.729 38 G HN 0.668 nan 8.290 nan 0.000 0.516 39 R N -1.060 119.041 120.500 -0.664 0.000 2.752 39 R HA 0.614 4.954 4.340 0.000 0.000 0.271 39 R C -1.088 175.210 176.300 -0.004 0.000 1.026 39 R CA -0.337 55.447 56.100 -0.527 0.000 0.901 39 R CB 0.480 30.605 30.300 -0.292 0.000 1.243 39 R HN 0.370 nan 8.270 nan 0.000 0.463 40 c N 1.736 120.419 118.600 0.138 0.000 2.349 40 c HA 0.279 4.849 4.570 0.000 0.000 0.348 40 c C 0.575 174.760 174.090 0.158 0.000 1.223 40 c CA -0.428 56.027 56.329 0.211 0.000 1.746 40 c CB -0.341 42.263 42.510 0.157 0.000 2.360 40 c HN 0.709 nan 8.230 nan 0.000 0.533 41 K N 5.658 126.166 120.400 0.180 0.000 2.453 41 K HA 0.034 4.354 4.320 0.000 0.000 0.280 41 K C -1.142 175.581 176.600 0.205 0.000 1.045 41 K CA -0.614 55.748 56.287 0.125 0.000 1.059 41 K CB 0.800 33.329 32.500 0.049 0.000 0.901 41 K HN 0.412 nan 8.250 nan 0.000 0.475 42 P HA -0.089 nan 4.420 nan 0.000 0.217 42 P C -0.265 177.140 177.300 0.175 0.000 1.151 42 P CA 0.626 63.802 63.100 0.126 0.000 0.828 42 P CB 0.308 32.048 31.700 0.067 0.000 0.788 43 V N -0.609 119.382 119.914 0.129 0.000 2.971 43 V HA 0.536 4.656 4.120 0.000 0.000 0.309 43 V C -0.827 175.275 176.094 0.014 0.000 1.130 43 V CA -0.597 61.763 62.300 0.099 0.000 0.964 43 V CB 2.071 33.938 31.823 0.074 0.000 1.029 43 V HN 0.007 nan 8.190 nan 0.000 0.427 44 N N 0.539 119.206 118.700 -0.055 0.000 2.446 44 N HA 0.593 5.333 4.740 0.000 0.000 0.272 44 N C -1.370 173.962 175.510 -0.297 0.000 1.127 44 N CA -0.273 52.641 53.050 -0.226 0.000 0.896 44 N CB 2.460 40.700 38.487 -0.411 0.000 1.658 44 N HN 0.654 nan 8.380 nan 0.000 0.483 45 T N 2.258 116.537 114.554 -0.459 0.000 2.807 45 T HA 0.547 4.897 4.350 0.000 0.000 0.279 45 T C -1.064 173.242 174.700 -0.656 0.000 0.993 45 T CA -0.173 61.616 62.100 -0.519 0.000 0.970 45 T CB 0.226 68.590 68.868 -0.840 0.000 0.950 45 T HN 0.246 nan 8.240 nan 0.000 0.441 46 F N 1.534 121.344 119.950 -0.233 0.000 2.450 46 F HA 0.615 5.142 4.527 -0.000 0.000 0.332 46 F C 0.017 175.660 175.800 -0.260 0.000 1.093 46 F CA -0.991 56.862 58.000 -0.246 0.000 1.003 46 F CB 1.543 40.441 39.000 -0.170 0.000 1.151 46 F HN 0.164 nan 8.300 nan 0.000 0.474 47 V N 2.351 122.238 119.914 -0.044 0.000 2.357 47 V HA 0.221 4.341 4.120 0.000 0.000 0.284 47 V C -0.764 175.302 176.094 -0.045 0.000 1.018 47 V CA -0.921 61.391 62.300 0.020 0.000 0.841 47 V CB 1.023 32.921 31.823 0.125 0.000 0.991 47 V HN 0.644 nan 8.190 nan 0.000 0.437 48 H N 3.214 122.361 119.070 0.128 0.000 2.588 48 H HA 0.497 5.053 4.556 0.000 0.000 0.223 48 H C -0.048 175.346 175.328 0.109 0.000 1.804 48 H CA -0.112 55.990 56.048 0.090 0.000 1.269 48 H CB 0.027 29.805 29.762 0.026 0.000 1.670 48 H HN 0.560 nan 8.280 nan 0.000 0.539 49 E N 0.684 120.989 120.200 0.174 0.000 2.429 49 E HA 0.311 4.661 4.350 0.000 0.000 0.276 49 E C -2.760 173.911 176.600 0.118 0.000 0.953 49 E CA -2.466 54.024 56.400 0.151 0.000 0.787 49 E CB 1.573 31.362 29.700 0.148 0.000 1.307 49 E HN 0.111 nan 8.360 nan 0.000 0.458 50 P HA 0.003 nan 4.420 nan 0.000 0.266 50 P C 0.981 178.340 177.300 0.098 0.000 1.195 50 P CA -0.190 62.962 63.100 0.086 0.000 0.768 50 P CB 0.530 32.273 31.700 0.072 0.000 0.838 51 L N 5.598 126.878 121.223 0.096 0.000 2.013 51 L HA -0.184 4.156 4.340 0.000 0.000 0.212 51 L C 2.110 179.040 176.870 0.100 0.000 1.073 51 L CA 1.927 56.834 54.840 0.112 0.000 0.753 51 L CB -1.171 40.948 42.059 0.100 0.000 0.890 51 L HN 0.221 nan 8.230 nan 0.000 0.432 52 V N -0.270 119.692 119.914 0.081 0.000 2.392 52 V HA -0.291 3.829 4.120 0.000 0.000 0.249 52 V C 2.087 178.230 176.094 0.081 0.000 1.059 52 V CA 2.345 64.690 62.300 0.075 0.000 1.051 52 V CB -0.561 31.297 31.823 0.059 0.000 0.658 52 V HN 0.578 nan 8.190 nan 0.000 0.455 53 D N -0.399 120.051 120.400 0.083 0.000 2.144 53 D HA -0.106 4.534 4.640 0.000 0.000 0.200 53 D C 2.133 178.487 176.300 0.090 0.000 0.978 53 D CA 1.555 55.604 54.000 0.083 0.000 0.833 53 D CB -0.234 40.614 40.800 0.080 0.000 0.961 53 D HN 0.448 nan 8.370 nan 0.000 0.470 54 V N 0.814 120.793 119.914 0.109 0.000 2.379 54 V HA -0.204 3.916 4.120 0.000 0.000 0.245 54 V C 2.437 178.564 176.094 0.055 0.000 1.044 54 V CA 1.365 63.737 62.300 0.120 0.000 1.036 54 V CB -0.519 31.432 31.823 0.214 0.000 0.664 54 V HN 0.153 nan 8.190 nan 0.000 0.453 55 Q N 0.164 119.997 119.800 0.055 0.000 2.135 55 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 55 Q C 2.047 178.077 176.000 0.050 0.000 0.981 55 Q CA 1.597 57.408 55.803 0.014 0.000 0.856 55 Q CB -0.270 28.506 28.738 0.063 0.000 0.902 55 Q HN 0.589 nan 8.270 nan 0.000 0.425 56 N N -0.110 118.659 118.700 0.115 0.000 2.453 56 N HA -0.084 4.656 4.740 0.000 0.000 0.183 56 N C 1.555 177.139 175.510 0.124 0.000 1.041 56 N CA 0.518 53.691 53.050 0.206 0.000 0.900 56 N CB -0.010 38.565 38.487 0.147 0.000 0.961 56 N HN 0.057 nan 8.380 nan 0.000 0.443 57 V N 0.228 120.151 119.914 0.016 0.000 2.594 57 V HA -0.238 3.882 4.120 0.000 0.000 0.253 57 V C 2.133 178.113 176.094 -0.190 0.000 1.069 57 V CA 1.000 63.288 62.300 -0.020 0.000 1.082 57 V CB -0.722 31.100 31.823 -0.002 0.000 0.680 57 V HN 0.375 nan 8.190 nan 0.000 0.469 58 c N -0.425 117.901 118.600 -0.457 0.000 2.430 58 c HA -0.079 4.491 4.570 0.000 0.000 0.288 58 c C 1.829 175.104 174.090 -1.359 0.000 1.448 58 c CA 0.709 56.390 56.329 -1.081 0.000 1.784 58 c CB -1.700 40.117 42.510 -1.156 0.000 1.776 58 c HN 0.608 nan 8.230 nan 0.000 0.547 59 F N -0.476 119.320 119.950 -0.257 0.000 2.683 59 F HA 0.205 4.732 4.527 -0.000 0.000 0.306 59 F C 1.470 177.256 175.800 -0.024 0.000 1.102 59 F CA -0.320 57.601 58.000 -0.132 0.000 1.244 59 F CB -0.179 38.781 39.000 -0.067 0.000 1.029 59 F HN 0.249 nan 8.300 nan 0.000 0.545 60 Q N 0.133 119.992 119.800 0.099 0.000 3.042 60 Q HA 0.174 4.514 4.340 0.000 0.000 0.201 60 Q C 0.090 176.224 176.000 0.222 0.000 1.156 60 Q CA -0.797 55.100 55.803 0.156 0.000 0.440 60 Q CB 0.252 29.065 28.738 0.126 0.000 5.406 60 Q HN 0.122 nan 8.270 nan 0.000 0.316 61 E N 1.751 122.060 120.200 0.182 0.000 2.223 61 E HA 0.045 4.395 4.350 0.000 0.000 0.282 61 E C -1.009 175.664 176.600 0.122 0.000 1.046 61 E CA -0.038 56.442 56.400 0.133 0.000 0.857 61 E CB 0.650 30.386 29.700 0.060 0.000 1.055 61 E HN 0.151 nan 8.360 nan 0.000 0.409 62 K N 4.013 124.449 120.400 0.059 0.000 2.339 62 K HA 0.169 4.489 4.320 0.000 0.000 0.286 62 K C -0.470 176.010 176.600 -0.201 0.000 1.050 62 K CA -0.435 55.714 56.287 -0.231 0.000 0.956 62 K CB 0.651 33.040 32.500 -0.185 0.000 0.990 62 K HN 0.400 nan 8.250 nan 0.000 0.475 63 V N 0.201 119.949 119.914 -0.278 0.000 3.102 63 V HA 0.456 4.576 4.120 0.000 0.000 0.312 63 V C -0.286 175.696 176.094 -0.187 0.000 1.135 63 V CA -1.008 61.187 62.300 -0.176 0.000 1.022 63 V CB 1.714 33.461 31.823 -0.127 0.000 1.056 63 V HN 0.660 nan 8.190 nan 0.000 0.436 64 T N 1.771 116.250 114.554 -0.124 0.000 2.870 64 T HA 0.263 4.613 4.350 0.000 0.000 0.300 64 T C 0.264 174.908 174.700 -0.094 0.000 0.989 64 T CA 0.069 62.106 62.100 -0.104 0.000 1.139 64 T CB 0.127 68.952 68.868 -0.072 0.000 0.920 64 T HN 0.960 nan 8.240 nan 0.000 0.537 65 c N 3.885 122.432 118.600 -0.088 0.000 2.689 65 c HA 0.101 4.671 4.570 0.000 0.000 0.409 65 c C 2.256 176.326 174.090 -0.034 0.000 1.293 65 c CA -0.661 55.635 56.329 -0.056 0.000 2.136 65 c CB -0.006 42.472 42.510 -0.054 0.000 2.719 65 c HN 0.912 nan 8.230 nan 0.000 0.644 66 K N 1.849 122.245 120.400 -0.007 0.000 2.211 66 K HA -0.162 4.159 4.320 0.000 0.000 0.204 66 K C 1.351 177.948 176.600 -0.005 0.000 1.047 66 K CA 1.724 58.011 56.287 0.000 0.000 0.935 66 K CB -0.177 32.338 32.500 0.025 0.000 0.728 66 K HN 0.791 nan 8.250 nan 0.000 0.452 67 N N -0.459 118.233 118.700 -0.013 0.000 2.336 67 N HA -0.006 4.734 4.740 0.000 0.000 0.189 67 N C 0.968 176.459 175.510 -0.032 0.000 1.113 67 N CA 0.899 53.934 53.050 -0.024 0.000 0.858 67 N CB 0.522 38.988 38.487 -0.034 0.000 0.970 67 N HN 0.204 nan 8.380 nan 0.000 0.471 68 G N -0.869 107.909 108.800 -0.036 0.000 2.179 68 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 68 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 68 G C -0.263 174.611 174.900 -0.044 0.000 0.977 68 G CA 0.519 45.596 45.100 -0.039 0.000 0.641 68 G HN 0.553 nan 8.290 nan 0.000 0.533 69 Q N -1.011 118.758 119.800 -0.051 0.000 2.413 69 Q HA 0.672 5.012 4.340 0.000 0.000 0.276 69 Q C 0.510 176.472 176.000 -0.064 0.000 1.099 69 Q CA 0.764 56.536 55.803 -0.052 0.000 0.814 69 Q CB 2.055 30.764 28.738 -0.048 0.000 1.379 69 Q HN 1.800 nan 8.270 nan 0.000 0.436 70 G N 1.690 110.459 108.800 -0.051 0.000 2.796 70 G HA2 -0.189 3.771 3.960 0.000 0.000 0.571 70 G HA3 -0.189 3.771 3.960 0.000 0.000 0.571 70 G C -1.173 173.698 174.900 -0.049 0.000 1.370 70 G CA -0.879 44.194 45.100 -0.045 0.000 0.856 70 G HN 0.531 nan 8.290 nan 0.000 0.538 71 N N -0.184 118.503 118.700 -0.022 0.000 2.476 71 N HA 0.503 5.243 4.740 0.000 0.000 0.257 71 N C -0.470 174.956 175.510 -0.140 0.000 0.970 71 N CA -0.084 52.935 53.050 -0.051 0.000 0.938 71 N CB 1.227 39.826 38.487 0.187 0.000 1.144 71 N HN 0.713 nan 8.380 nan 0.000 0.500 72 c N 2.095 120.472 118.600 -0.371 0.000 2.454 72 c HA 0.631 5.201 4.570 0.000 0.000 0.336 72 c C -0.583 173.066 174.090 -0.735 0.000 1.189 72 c CA -0.563 55.561 56.329 -0.342 0.000 1.877 72 c CB 0.056 42.457 42.510 -0.181 0.000 2.348 72 c HN 0.608 nan 8.230 nan 0.000 0.508 73 Y N 0.401 120.640 120.300 -0.102 0.000 2.470 73 Y HA 0.483 5.033 4.550 -0.000 0.000 0.341 73 Y C -0.098 175.751 175.900 -0.086 0.000 1.021 73 Y CA -0.663 57.386 58.100 -0.084 0.000 1.025 73 Y CB 1.346 39.744 38.460 -0.104 0.000 1.266 73 Y HN 0.538 nan 8.280 nan 0.000 0.448 74 K N 2.048 122.492 120.400 0.074 0.000 2.206 74 K HA 0.555 4.875 4.320 0.000 0.000 0.264 74 K C -0.369 176.295 176.600 0.107 0.000 0.967 74 K CA -0.630 55.684 56.287 0.046 0.000 0.844 74 K CB 1.071 33.570 32.500 -0.001 0.000 1.099 74 K HN 0.776 nan 8.250 nan 0.000 0.441 75 S N 3.215 118.995 115.700 0.133 0.000 2.549 75 S HA 0.042 4.512 4.470 0.000 0.000 0.283 75 S C 0.727 175.478 174.600 0.251 0.000 1.320 75 S CA -0.543 57.748 58.200 0.152 0.000 1.058 75 S CB 0.832 64.092 63.200 0.099 0.000 0.882 75 S HN 0.684 nan 8.310 nan 0.000 0.498 76 N N 1.984 120.785 118.700 0.169 0.000 2.149 76 N HA -0.043 4.697 4.740 0.000 0.000 0.188 76 N C 0.242 175.883 175.510 0.217 0.000 1.019 76 N CA 0.966 54.121 53.050 0.175 0.000 0.857 76 N CB -0.416 38.135 38.487 0.107 0.000 0.997 76 N HN 0.596 nan 8.380 nan 0.000 0.426 77 S N -0.757 114.974 115.700 0.052 0.000 2.638 77 S HA 0.298 4.768 4.470 0.000 0.000 0.298 77 S C -0.136 174.145 174.600 -0.531 0.000 1.111 77 S CA -0.761 57.361 58.200 -0.130 0.000 1.027 77 S CB 2.482 65.642 63.200 -0.066 0.000 1.064 77 S HN 0.090 nan 8.310 nan 0.000 0.525 78 S N 1.795 117.126 115.700 -0.615 0.000 2.505 78 S HA 0.431 4.901 4.470 0.000 0.000 0.276 78 S C -0.406 174.006 174.600 -0.313 0.000 1.274 78 S CA -0.339 57.511 58.200 -0.584 0.000 1.053 78 S CB -0.331 62.656 63.200 -0.355 0.000 0.919 78 S HN 0.528 nan 8.310 nan 0.000 0.490 79 M N 3.459 122.928 119.600 -0.219 0.000 2.578 79 M HA 0.347 4.827 4.480 0.000 0.000 0.321 79 M C -0.619 175.620 176.300 -0.102 0.000 1.182 79 M CA -0.694 54.536 55.300 -0.116 0.000 0.965 79 M CB 1.375 33.985 32.600 0.016 0.000 1.694 79 M HN 0.684 nan 8.290 nan 0.000 0.461 80 H N 2.291 121.395 119.070 0.057 0.000 2.955 80 H HA 0.372 4.928 4.556 0.000 0.000 0.290 80 H C -0.458 174.988 175.328 0.196 0.000 1.047 80 H CA 0.104 56.200 56.048 0.079 0.000 1.484 80 H CB 0.089 29.877 29.762 0.043 0.000 1.501 80 H HN 0.462 nan 8.280 nan 0.000 0.521 81 I N -0.442 120.292 120.570 0.273 0.000 3.145 81 I HA 0.685 4.855 4.170 0.000 0.000 0.313 81 I C -0.845 175.419 176.117 0.245 0.000 1.122 81 I CA -0.858 60.605 61.300 0.271 0.000 0.987 81 I CB 2.832 40.929 38.000 0.161 0.000 1.236 81 I HN 0.286 nan 8.210 nan 0.000 0.453 82 T N 1.488 116.182 114.554 0.232 0.000 2.879 82 T HA 0.357 4.707 4.350 0.000 0.000 0.290 82 T C -1.216 173.581 174.700 0.161 0.000 0.993 82 T CA -0.357 61.852 62.100 0.183 0.000 0.975 82 T CB 1.255 70.232 68.868 0.183 0.000 0.981 82 T HN 0.530 nan 8.240 nan 0.000 0.439 83 D N 1.530 121.998 120.400 0.113 0.000 2.210 83 D HA 0.471 5.111 4.640 0.000 0.000 0.249 83 D C -0.493 175.891 176.300 0.140 0.000 1.062 83 D CA -0.301 53.751 54.000 0.088 0.000 0.891 83 D CB 1.005 41.849 40.800 0.073 0.000 1.186 83 D HN 0.483 nan 8.370 nan 0.000 0.432 84 c N 2.641 121.317 118.600 0.127 0.000 2.369 84 c HA 0.569 5.139 4.570 0.000 0.000 0.322 84 c C 0.082 174.309 174.090 0.229 0.000 1.258 84 c CA -0.793 55.644 56.329 0.181 0.000 1.487 84 c CB 0.495 43.050 42.510 0.074 0.000 2.165 84 c HN 0.420 nan 8.230 nan 0.000 0.483 85 R N 2.141 122.826 120.500 0.309 0.000 2.532 85 R HA 0.477 4.817 4.340 0.000 0.000 0.297 85 R C -1.030 175.390 176.300 0.201 0.000 0.984 85 R CA -0.823 55.423 56.100 0.244 0.000 0.884 85 R CB 1.630 32.006 30.300 0.127 0.000 1.182 85 R HN 0.605 nan 8.270 nan 0.000 0.442 86 L N 3.122 124.382 121.223 0.061 0.000 2.559 86 L HA 0.017 4.357 4.340 0.000 0.000 0.274 86 L C 0.399 177.161 176.870 -0.180 0.000 1.205 86 L CA 0.726 55.359 54.840 -0.345 0.000 0.907 86 L CB 0.674 42.580 42.059 -0.254 0.000 1.153 86 L HN 0.746 nan 8.230 nan 0.000 0.490 87 T N 1.041 115.466 114.554 -0.215 0.000 2.926 87 T HA 0.060 4.410 4.350 0.000 0.000 0.307 87 T C 1.157 175.809 174.700 -0.080 0.000 1.059 87 T CA 0.105 62.145 62.100 -0.100 0.000 1.122 87 T CB 0.408 69.227 68.868 -0.082 0.000 0.972 87 T HN 0.740 nan 8.240 nan 0.000 0.545 88 N N 2.502 121.177 118.700 -0.042 0.000 2.060 88 N HA -0.092 4.648 4.740 0.000 0.000 0.195 88 N C 2.129 177.619 175.510 -0.032 0.000 1.028 88 N CA 2.190 55.223 53.050 -0.029 0.000 0.861 88 N CB -0.908 37.570 38.487 -0.015 0.000 1.029 88 N HN 0.859 nan 8.380 nan 0.000 0.428 89 G N -1.004 107.776 108.800 -0.034 0.000 2.534 89 G HA2 -0.052 3.908 3.960 0.000 0.000 0.217 89 G HA3 -0.052 3.908 3.960 0.000 0.000 0.217 89 G C 0.379 175.256 174.900 -0.038 0.000 1.128 89 G CA 0.631 45.713 45.100 -0.030 0.000 0.784 89 G HN 0.528 nan 8.290 nan 0.000 0.542 90 S N 0.163 115.827 115.700 -0.061 0.000 2.601 90 S HA 0.650 5.120 4.470 0.000 0.000 0.271 90 S C -0.074 174.502 174.600 -0.040 0.000 1.305 90 S CA -0.758 57.402 58.200 -0.066 0.000 1.022 90 S CB 1.392 64.522 63.200 -0.117 0.000 0.940 90 S HN 0.629 nan 8.310 nan 0.000 0.525 91 R N 0.870 121.359 120.500 -0.019 0.000 2.604 91 R HA 0.326 4.666 4.340 0.000 0.000 0.270 91 R C -1.586 174.743 176.300 0.048 0.000 1.052 91 R CA -0.960 55.156 56.100 0.026 0.000 0.902 91 R CB 0.347 30.663 30.300 0.027 0.000 1.233 91 R HN 0.646 nan 8.270 nan 0.000 0.455 92 Y N 4.204 124.492 120.300 -0.019 0.000 2.895 92 Y HA 0.001 4.551 4.550 -0.000 0.000 0.334 92 Y C -1.165 174.731 175.900 -0.006 0.000 1.261 92 Y CA -0.400 57.696 58.100 -0.008 0.000 1.560 92 Y CB 0.727 39.186 38.460 -0.001 0.000 1.253 92 Y HN 0.596 nan 8.280 nan 0.000 0.582 93 P HA 0.058 nan 4.420 nan 0.000 0.257 93 P C -0.877 176.191 177.300 -0.387 0.000 1.325 93 P CA 0.133 62.618 63.100 -1.024 0.000 0.850 93 P CB 0.006 31.132 31.700 -0.958 0.000 1.324 94 N N 0.733 119.321 118.700 -0.186 0.000 2.415 94 N HA 0.124 4.864 4.740 0.000 0.000 0.246 94 N C -1.116 174.359 175.510 -0.058 0.000 1.078 94 N CA -0.278 52.712 53.050 -0.099 0.000 0.942 94 N CB -0.041 38.402 38.487 -0.074 0.000 1.140 94 N HN -0.043 nan 8.380 nan 0.000 0.501 95 c N 3.729 122.313 118.600 -0.027 0.000 2.301 95 c HA 0.778 5.348 4.570 0.000 0.000 0.313 95 c C 0.456 174.505 174.090 -0.068 0.000 1.121 95 c CA -1.024 55.284 56.329 -0.034 0.000 1.507 95 c CB -1.094 41.506 42.510 0.150 0.000 1.975 95 c HN 0.794 nan 8.230 nan 0.000 0.425 96 A N 2.867 125.558 122.820 -0.214 0.000 2.312 96 A HA 0.901 5.221 4.320 0.000 0.000 0.328 96 A C -1.356 175.997 177.584 -0.386 0.000 1.158 96 A CA -0.277 51.676 52.037 -0.140 0.000 0.821 96 A CB 0.738 19.696 19.000 -0.070 0.000 1.170 96 A HN 0.760 nan 8.150 nan 0.000 0.490 97 Y N 0.074 120.394 120.300 0.033 0.000 2.477 97 Y HA 0.535 5.085 4.550 -0.000 0.000 0.347 97 Y C 0.398 176.329 175.900 0.053 0.000 0.981 97 Y CA -0.531 57.597 58.100 0.048 0.000 1.033 97 Y CB 2.094 40.592 38.460 0.064 0.000 1.245 97 Y HN 0.725 nan 8.280 nan 0.000 0.455 98 R N 0.815 121.429 120.500 0.191 0.000 2.357 98 R HA 0.543 4.883 4.340 0.000 0.000 0.296 98 R C -0.792 175.617 176.300 0.181 0.000 1.052 98 R CA -0.397 55.790 56.100 0.146 0.000 0.988 98 R CB 0.983 31.339 30.300 0.093 0.000 1.025 98 R HN 0.547 nan 8.270 nan 0.000 0.469 99 T N 1.007 115.652 114.554 0.152 0.000 2.771 99 T HA 0.255 4.605 4.350 0.000 0.000 0.281 99 T C -0.533 174.225 174.700 0.098 0.000 0.982 99 T CA -0.394 61.800 62.100 0.156 0.000 0.978 99 T CB 1.344 70.312 68.868 0.168 0.000 0.930 99 T HN 0.378 nan 8.240 nan 0.000 0.447 100 S N 5.030 120.785 115.700 0.092 0.000 2.664 100 S HA 0.472 4.942 4.470 0.000 0.000 0.262 100 S C -2.765 171.861 174.600 0.042 0.000 1.229 100 S CA -1.507 56.728 58.200 0.059 0.000 1.151 100 S CB 0.550 63.790 63.200 0.066 0.000 1.054 100 S HN 0.366 nan 8.310 nan 0.000 0.483 101 P HA 0.398 nan 4.420 nan 0.000 0.279 101 P C -1.040 176.270 177.300 0.017 0.000 1.239 101 P CA -0.278 62.813 63.100 -0.015 0.000 0.789 101 P CB 0.757 32.405 31.700 -0.087 0.000 0.933 102 K N 0.415 120.840 120.400 0.043 0.000 2.571 102 K HA 0.475 4.795 4.320 0.000 0.000 0.289 102 K C -1.084 175.542 176.600 0.044 0.000 1.028 102 K CA -0.974 55.339 56.287 0.043 0.000 0.895 102 K CB 1.140 33.667 32.500 0.045 0.000 1.534 102 K HN 0.140 nan 8.250 nan 0.000 0.421 103 E N 1.840 122.044 120.200 0.007 0.000 2.113 103 E HA 0.376 4.726 4.350 0.000 0.000 0.273 103 E C -0.701 175.885 176.600 -0.023 0.000 0.924 103 E CA -0.689 55.676 56.400 -0.059 0.000 0.764 103 E CB 1.377 31.019 29.700 -0.097 0.000 1.104 103 E HN 0.369 nan 8.360 nan 0.000 0.406 104 R N 1.358 121.847 120.500 -0.018 0.000 2.707 104 R HA 0.343 4.683 4.340 0.000 0.000 0.272 104 R C -0.166 176.130 176.300 -0.007 0.000 1.011 104 R CA -0.752 55.373 56.100 0.041 0.000 0.893 104 R CB 1.268 31.630 30.300 0.103 0.000 1.233 104 R HN 0.548 nan 8.270 nan 0.000 0.464 105 H N 2.434 121.518 119.070 0.024 0.000 2.732 105 H HA 0.257 4.813 4.556 0.000 0.000 0.351 105 H C 0.513 175.853 175.328 0.020 0.000 1.090 105 H CA 0.154 56.214 56.048 0.019 0.000 1.431 105 H CB 1.228 30.992 29.762 0.003 0.000 1.447 105 H HN 0.433 nan 8.280 nan 0.000 0.582 106 I N 0.658 121.291 120.570 0.106 0.000 2.488 106 I HA 0.462 4.632 4.170 0.000 0.000 0.299 106 I C -0.460 175.585 176.117 -0.120 0.000 0.984 106 I CA -0.738 60.554 61.300 -0.013 0.000 1.250 106 I CB 1.253 39.292 38.000 0.066 0.000 1.389 106 I HN 0.338 nan 8.210 nan 0.000 0.488 107 I N 6.589 126.958 120.570 -0.335 0.000 2.410 107 I HA 0.451 4.622 4.170 0.000 0.000 0.286 107 I C -0.429 175.428 176.117 -0.433 0.000 1.009 107 I CA -0.895 60.239 61.300 -0.278 0.000 1.111 107 I CB 1.864 39.743 38.000 -0.202 0.000 1.262 107 I HN 0.566 nan 8.210 nan 0.000 0.443 108 V N 2.778 122.542 119.914 -0.250 0.000 2.914 108 V HA 0.923 5.043 4.120 0.000 0.000 0.314 108 V C -0.043 175.997 176.094 -0.091 0.000 1.084 108 V CA -0.720 61.441 62.300 -0.230 0.000 0.963 108 V CB 1.709 33.394 31.823 -0.231 0.000 1.025 108 V HN 0.728 nan 8.190 nan 0.000 0.432 109 A N 2.142 124.940 122.820 -0.036 0.000 2.310 109 A HA 0.778 5.098 4.320 0.000 0.000 0.299 109 A C -0.093 177.406 177.584 -0.142 0.000 1.147 109 A CA -0.304 51.731 52.037 -0.003 0.000 0.818 109 A CB 0.516 19.565 19.000 0.082 0.000 1.096 109 A HN 1.174 nan 8.150 nan 0.000 0.495 110 c N 0.823 119.308 118.600 -0.192 0.000 2.614 110 c HA 0.902 5.472 4.570 0.000 0.000 0.320 110 c C 0.031 173.750 174.090 -0.618 0.000 1.200 110 c CA -0.403 55.576 56.329 -0.582 0.000 1.700 110 c CB 1.312 43.195 42.510 -1.045 0.000 2.275 110 c HN 1.002 nan 8.230 nan 0.000 0.492 111 E N -0.009 119.821 120.200 -0.618 0.000 2.388 111 E HA 0.531 4.881 4.350 0.000 0.000 0.280 111 E C -0.399 176.156 176.600 -0.074 0.000 1.019 111 E CA 0.257 56.541 56.400 -0.194 0.000 0.806 111 E CB 2.147 31.795 29.700 -0.086 0.000 1.246 111 E HN 1.401 nan 8.360 nan 0.000 0.443 112 G N 1.001 109.876 108.800 0.124 0.000 2.631 112 G HA2 -0.050 3.910 3.960 0.000 0.000 0.504 112 G HA3 -0.050 3.910 3.960 0.000 0.000 0.504 112 G C -1.045 173.955 174.900 0.167 0.000 1.306 112 G CA -0.239 44.925 45.100 0.107 0.000 0.897 112 G HN 0.514 nan 8.290 nan 0.000 0.520 113 S N 1.272 117.036 115.700 0.106 0.000 2.774 113 S HA 0.704 5.174 4.470 0.000 0.000 0.297 113 S C -1.301 173.345 174.600 0.076 0.000 1.143 113 S CA -0.235 58.027 58.200 0.103 0.000 1.090 113 S CB 0.740 63.983 63.200 0.073 0.000 1.019 113 S HN 0.897 nan 8.310 nan 0.000 0.482 114 P HA 0.182 nan 4.420 nan 0.000 0.272 114 P C -1.190 176.208 177.300 0.162 0.000 1.230 114 P CA -0.417 62.760 63.100 0.129 0.000 0.788 114 P CB 0.289 32.054 31.700 0.109 0.000 0.949 115 Y N 2.098 122.428 120.300 0.049 0.000 2.539 115 Y HA 0.330 4.880 4.550 0.000 0.000 0.352 115 Y C 0.229 176.044 175.900 -0.142 0.000 1.004 115 Y CA -0.254 57.813 58.100 -0.056 0.000 1.278 115 Y CB -0.243 38.163 38.460 -0.091 0.000 1.136 115 Y HN 0.241 nan 8.280 nan 0.000 0.528 116 V N 4.087 123.804 119.914 -0.329 0.000 3.130 116 V HA 0.738 4.858 4.120 0.000 0.000 0.310 116 V C -2.986 172.827 176.094 -0.468 0.000 1.158 116 V CA -3.361 58.748 62.300 -0.319 0.000 1.029 116 V CB 2.070 33.807 31.823 -0.142 0.000 1.057 116 V HN 0.456 nan 8.190 nan 0.000 0.436 117 P HA 0.274 nan 4.420 nan 0.000 0.267 117 P C 0.427 177.301 177.300 -0.709 0.000 1.205 117 P CA 0.321 62.934 63.100 -0.812 0.000 0.765 117 P CB 0.943 31.807 31.700 -1.394 0.000 0.828 118 V N -0.176 119.490 119.914 -0.414 0.000 3.398 118 V HA 0.396 4.516 4.120 0.000 0.000 0.298 118 V C -0.118 176.098 176.094 0.202 0.000 1.496 118 V CA 0.140 62.396 62.300 -0.073 0.000 1.044 118 V CB -0.804 30.995 31.823 -0.040 0.000 0.880 118 V HN 0.594 nan 8.190 nan 0.000 0.443 119 H N -0.248 118.864 119.070 0.071 0.000 3.129 119 H HA 0.528 5.084 4.556 -0.000 0.000 0.342 119 H C -2.022 173.445 175.328 0.232 0.000 1.092 119 H CA -0.745 55.429 56.048 0.210 0.000 1.310 119 H CB 1.659 31.461 29.762 0.066 0.000 1.932 119 H HN 0.136 nan 8.280 nan 0.000 0.507 120 F N 4.819 124.518 119.950 -0.419 0.000 2.413 120 F HA 0.207 4.734 4.527 0.000 0.000 0.359 120 F C 0.569 175.883 175.800 -0.810 0.000 1.122 120 F CA 0.005 57.675 58.000 -0.550 0.000 1.160 120 F CB 0.836 39.225 39.000 -1.019 0.000 1.146 120 F HN 0.808 nan 8.300 nan 0.000 0.514 121 D N 3.527 123.463 120.400 -0.773 0.000 2.269 121 D HA 0.370 5.010 4.640 0.000 0.000 0.220 121 D C -0.238 175.938 176.300 -0.207 0.000 0.962 121 D CA 1.066 54.848 54.000 -0.364 0.000 0.884 121 D CB 0.457 41.194 40.800 -0.105 0.000 1.023 121 D HN 0.568 nan 8.370 nan 0.000 0.484 122 A N -1.115 121.479 122.820 -0.377 0.000 2.566 122 A HA 0.612 4.932 4.320 0.000 0.000 0.290 122 A C -1.395 176.095 177.584 -0.156 0.000 1.071 122 A CA -0.311 51.649 52.037 -0.127 0.000 0.658 122 A CB 0.992 19.950 19.000 -0.069 0.000 1.285 122 A HN 0.177 nan 8.150 nan 0.000 0.427 123 S N -0.720 115.017 115.700 0.061 0.000 2.548 123 S HA 0.887 5.357 4.470 0.000 0.000 0.286 123 S C -0.539 174.106 174.600 0.076 0.000 1.098 123 S CA -0.101 58.155 58.200 0.094 0.000 0.930 123 S CB 1.186 64.523 63.200 0.227 0.000 1.070 123 S HN 2.283 nan 8.310 nan 0.000 0.480 124 V N -0.759 119.207 119.914 0.087 0.000 3.049 124 V HA 0.621 4.741 4.120 0.000 0.000 0.309 124 V C 0.680 176.845 176.094 0.119 0.000 1.148 124 V CA -0.765 61.577 62.300 0.070 0.000 0.990 124 V CB 1.558 33.389 31.823 0.014 0.000 1.039 124 V HN 1.074 nan 8.190 nan 0.000 0.430 125 E N 1.449 121.702 120.200 0.089 0.000 2.112 125 E HA -0.073 4.277 4.350 0.000 0.000 0.190 125 E C 0.354 177.019 176.600 0.109 0.000 0.979 125 E CA 0.757 57.227 56.400 0.116 0.000 0.814 125 E CB 0.055 29.796 29.700 0.068 0.000 0.762 125 E HN 0.997 nan 8.360 nan 0.000 0.460 126 D N 1.582 121.984 120.400 0.004 0.000 2.570 126 D HA -0.099 4.541 4.640 0.000 0.000 0.243 126 D C -0.376 175.760 176.300 -0.272 0.000 1.171 126 D CA 0.344 54.295 54.000 -0.081 0.000 0.879 126 D CB 0.978 41.734 40.800 -0.072 0.000 1.143 126 D HN -0.102 nan 8.370 nan 0.000 0.511 127 S N 1.870 117.426 115.700 -0.241 0.000 2.610 127 S HA 0.532 5.002 4.470 0.000 0.000 0.273 127 S C -0.155 174.314 174.600 -0.219 0.000 1.274 127 S CA 0.203 58.168 58.200 -0.391 0.000 1.023 127 S CB 0.383 63.543 63.200 -0.066 0.000 0.962 127 S HN 0.740 nan 8.310 nan 0.000 0.523 128 T N 0.000 114.431 114.554 -0.204 0.000 3.816 128 T HA 0.000 4.350 4.350 0.000 0.000 0.228 128 T CA 0.000 62.044 62.100 -0.094 0.000 1.349 128 T CB 0.000 68.836 68.868 -0.053 0.000 0.612 128 T HN 0.000 nan 8.240 nan 0.000 0.658