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 2vf9_1_C DATA FIRST_RESID 1 DATA SEQUENCE AQLQNLVLKD REATPNDHTF VPRDIRDNVG EVVESTGVPI GESRFTISLR DATA SEQUENCE KTSNGRYKST LKLVVPVVQS QTVNGIVTPV VVRTSYVTVD FDYDARSTTK DATA SEQUENCE ERNNFVGMIA DALKADKMLV HDTIVNLQGV Y 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.599 177.584 0.024 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.013 19.000 0.021 0.000 0.831 2 Q N 0.587 120.399 119.800 0.021 0.000 2.286 2 Q HA 0.287 4.626 4.340 -0.000 0.000 0.257 2 Q C -0.140 175.879 176.000 0.031 0.000 0.941 2 Q CA -0.622 55.195 55.803 0.024 0.000 0.912 2 Q CB 1.634 30.384 28.738 0.019 0.000 1.192 2 Q HN 0.694 nan 8.270 nan 0.000 0.410 3 L N 4.698 125.944 121.223 0.038 0.000 2.601 3 L HA -0.136 4.204 4.340 -0.000 0.000 0.277 3 L C 0.016 176.912 176.870 0.043 0.000 1.219 3 L CA 1.335 56.204 54.840 0.049 0.000 0.915 3 L CB -0.082 42.009 42.059 0.052 0.000 1.160 3 L HN 0.673 nan 8.230 nan 0.000 0.494 4 Q N 2.652 122.479 119.800 0.045 0.000 2.814 4 Q HA 0.417 4.757 4.340 -0.000 0.000 0.322 4 Q C -0.952 175.075 176.000 0.044 0.000 0.861 4 Q CA -1.070 54.756 55.803 0.038 0.000 0.773 4 Q CB 0.851 29.604 28.738 0.025 0.000 1.423 4 Q HN 0.609 nan 8.270 nan 0.000 0.495 5 N N -0.259 118.465 118.700 0.039 0.000 2.479 5 N HA 0.337 5.077 4.740 -0.000 0.000 0.257 5 N C -1.292 174.235 175.510 0.028 0.000 1.232 5 N CA -0.143 52.936 53.050 0.049 0.000 0.920 5 N CB 0.471 38.983 38.487 0.042 0.000 1.105 5 N HN 0.362 nan 8.380 nan 0.000 0.444 6 L N 2.859 124.107 121.223 0.041 0.000 2.441 6 L HA 0.428 4.768 4.340 -0.000 0.000 0.270 6 L C -1.372 175.513 176.870 0.026 0.000 0.973 6 L CA -0.603 54.208 54.840 -0.048 0.000 0.842 6 L CB 1.557 43.480 42.059 -0.226 0.000 1.239 6 L HN 0.180 nan 8.230 nan 0.000 0.406 7 V N 6.452 126.369 119.914 0.005 0.000 2.394 7 V HA 0.522 4.642 4.120 -0.000 0.000 0.282 7 V C -0.193 175.907 176.094 0.010 0.000 1.031 7 V CA -0.408 61.930 62.300 0.064 0.000 0.881 7 V CB 1.591 33.442 31.823 0.045 0.000 0.982 7 V HN 0.619 nan 8.190 nan 0.000 0.451 8 L N 5.833 127.099 121.223 0.072 0.000 2.356 8 L HA 0.594 4.934 4.340 -0.000 0.000 0.277 8 L C -0.066 176.777 176.870 -0.046 0.000 0.996 8 L CA -0.912 53.917 54.840 -0.019 0.000 0.822 8 L CB 1.784 43.805 42.059 -0.064 0.000 1.256 8 L HN 0.413 nan 8.230 nan 0.000 0.413 9 K N 2.066 122.423 120.400 -0.072 0.000 2.185 9 K HA 0.268 4.588 4.320 -0.000 0.000 0.271 9 K C -0.511 175.993 176.600 -0.160 0.000 1.013 9 K CA -0.415 55.814 56.287 -0.096 0.000 0.943 9 K CB 1.694 34.164 32.500 -0.050 0.000 0.998 9 K HN 0.648 nan 8.250 nan 0.000 0.468 10 D N -0.216 120.062 120.400 -0.203 0.000 2.569 10 D HA 0.228 4.868 4.640 -0.000 0.000 0.266 10 D C 0.125 176.383 176.300 -0.070 0.000 1.164 10 D CA -0.650 53.244 54.000 -0.178 0.000 1.071 10 D CB 0.769 41.419 40.800 -0.251 0.000 1.183 10 D HN 0.166 nan 8.370 nan 0.000 0.613 11 R N -0.234 120.247 120.500 -0.032 0.000 2.702 11 R HA 0.207 4.547 4.340 -0.000 0.000 0.314 11 R C -0.198 176.107 176.300 0.009 0.000 1.152 11 R CA -0.397 55.702 56.100 -0.002 0.000 1.097 11 R CB -0.385 29.929 30.300 0.023 0.000 1.343 11 R HN 0.486 nan 8.270 nan 0.000 0.575 12 E N 0.747 120.951 120.200 0.006 0.000 2.391 12 E HA 0.185 4.535 4.350 -0.000 0.000 0.255 12 E C 1.140 177.749 176.600 0.015 0.000 1.187 12 E CA 0.387 56.799 56.400 0.019 0.000 0.941 12 E CB 0.735 30.453 29.700 0.030 0.000 1.010 12 E HN 0.169 nan 8.360 nan 0.000 0.458 13 A N 1.909 124.740 122.820 0.017 0.000 1.882 13 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 13 A C 1.465 179.055 177.584 0.010 0.000 1.253 13 A CA 2.499 54.544 52.037 0.013 0.000 0.664 13 A CB -0.938 18.070 19.000 0.013 0.000 0.838 13 A HN 0.490 nan 8.150 nan 0.000 0.460 14 T N 1.341 115.902 114.554 0.012 0.000 3.253 14 T HA 0.462 4.812 4.350 -0.000 0.000 0.391 14 T C -2.833 171.875 174.700 0.014 0.000 1.527 14 T CA -2.011 60.095 62.100 0.011 0.000 1.268 14 T CB 0.230 69.105 68.868 0.011 0.000 1.126 14 T HN 0.256 nan 8.240 nan 0.000 0.620 15 P HA -0.137 nan 4.420 nan 0.000 0.259 15 P C -0.455 176.855 177.300 0.016 0.000 1.120 15 P CA 0.677 63.779 63.100 0.003 0.000 0.759 15 P CB 0.165 31.861 31.700 -0.007 0.000 0.704 16 N N 2.245 120.963 118.700 0.029 0.000 2.492 16 N HA 0.225 4.965 4.740 -0.000 0.000 0.289 16 N C -0.702 174.866 175.510 0.097 0.000 1.133 16 N CA -0.762 52.339 53.050 0.084 0.000 0.961 16 N CB 0.733 39.321 38.487 0.169 0.000 1.186 16 N HN 0.355 nan 8.380 nan 0.000 0.493 17 D N 0.523 121.005 120.400 0.136 0.000 2.274 17 D HA 0.162 4.802 4.640 -0.000 0.000 0.239 17 D C -0.730 175.736 176.300 0.276 0.000 1.104 17 D CA 0.030 54.114 54.000 0.139 0.000 0.840 17 D CB 0.614 41.462 40.800 0.079 0.000 1.100 17 D HN 0.351 nan 8.370 nan 0.000 0.477 18 H N 1.478 120.582 119.070 0.058 0.000 2.594 18 H HA 0.315 4.870 4.556 -0.000 0.000 0.304 18 H C -0.249 175.137 175.328 0.097 0.000 1.068 18 H CA -0.626 55.450 56.048 0.047 0.000 1.308 18 H CB 0.923 30.763 29.762 0.131 0.000 1.409 18 H HN 0.235 nan 8.280 nan 0.000 0.460 19 T N 5.255 119.853 114.554 0.073 0.000 2.781 19 T HA 0.161 4.511 4.350 -0.000 0.000 0.305 19 T C -0.169 174.536 174.700 0.010 0.000 1.001 19 T CA -0.598 61.553 62.100 0.085 0.000 0.950 19 T CB -0.255 68.629 68.868 0.027 0.000 0.955 19 T HN 0.240 nan 8.240 nan 0.000 0.471 20 F N 2.493 122.442 119.950 -0.001 0.000 2.411 20 F HA 0.418 4.945 4.527 -0.000 0.000 0.355 20 F C 0.390 176.195 175.800 0.008 0.000 1.117 20 F CA -1.014 56.990 58.000 0.008 0.000 1.139 20 F CB 0.746 39.748 39.000 0.003 0.000 1.120 20 F HN 0.203 nan 8.300 nan 0.000 0.493 21 V N 6.038 126.033 119.914 0.135 0.000 2.427 21 V HA 0.352 4.472 4.120 -0.000 0.000 0.286 21 V C -1.907 174.251 176.094 0.107 0.000 1.034 21 V CA -2.166 60.190 62.300 0.093 0.000 0.893 21 V CB 1.467 33.314 31.823 0.040 0.000 0.982 21 V HN 0.530 nan 8.190 nan 0.000 0.452 22 P HA 0.007 nan 4.420 nan 0.000 0.264 22 P C -0.148 177.196 177.300 0.074 0.000 1.179 22 P CA 0.309 63.463 63.100 0.091 0.000 0.763 22 P CB 1.353 33.095 31.700 0.070 0.000 0.806 23 R N 1.956 122.502 120.500 0.077 0.000 2.302 23 R HA 0.102 4.442 4.340 -0.000 0.000 0.187 23 R C -0.226 176.104 176.300 0.050 0.000 0.904 23 R CA 0.573 56.709 56.100 0.060 0.000 1.105 23 R CB 0.527 30.866 30.300 0.066 0.000 1.239 23 R HN 0.608 nan 8.270 nan 0.000 0.620 24 D N -1.002 119.431 120.400 0.055 0.000 2.809 24 D HA 0.201 4.841 4.640 -0.000 0.000 0.336 24 D C -1.044 175.284 176.300 0.046 0.000 1.367 24 D CA -0.597 53.430 54.000 0.045 0.000 0.815 24 D CB 0.705 41.527 40.800 0.037 0.000 1.381 24 D HN 0.091 nan 8.370 nan 0.000 0.471 25 I N -0.032 120.561 120.570 0.037 0.000 2.503 25 I HA 0.351 4.521 4.170 -0.000 0.000 0.282 25 I C -0.715 175.419 176.117 0.028 0.000 1.059 25 I CA -0.647 60.675 61.300 0.035 0.000 1.081 25 I CB 1.430 39.450 38.000 0.034 0.000 1.210 25 I HN 0.124 nan 8.210 nan 0.000 0.450 26 R N 5.670 126.186 120.500 0.026 0.000 2.393 26 R HA 0.336 4.676 4.340 -0.000 0.000 0.315 26 R C -0.791 175.520 176.300 0.018 0.000 0.952 26 R CA -0.780 55.333 56.100 0.021 0.000 0.842 26 R CB 1.323 31.635 30.300 0.020 0.000 1.163 26 R HN 0.537 nan 8.270 nan 0.000 0.450 27 D N 2.662 123.072 120.400 0.016 0.000 2.723 27 D HA -0.204 4.436 4.640 -0.000 0.000 0.236 27 D C -0.687 175.622 176.300 0.016 0.000 1.138 27 D CA 0.753 54.761 54.000 0.013 0.000 0.676 27 D CB -0.799 40.007 40.800 0.010 0.000 1.069 27 D HN 0.829 nan 8.370 nan 0.000 0.430 28 N N -1.646 117.066 118.700 0.020 0.000 2.746 28 N HA -0.189 4.551 4.740 -0.000 0.000 0.250 28 N C -0.880 174.646 175.510 0.027 0.000 1.055 28 N CA 1.026 54.090 53.050 0.024 0.000 0.699 28 N CB -0.924 37.576 38.487 0.022 0.000 0.919 28 N HN 0.251 nan 8.380 nan 0.000 0.548 29 V N -0.203 119.727 119.914 0.027 0.000 2.509 29 V HA 0.537 4.657 4.120 -0.000 0.000 0.289 29 V C 0.921 177.036 176.094 0.034 0.000 1.026 29 V CA -0.669 61.645 62.300 0.025 0.000 0.872 29 V CB 1.802 33.634 31.823 0.015 0.000 1.017 29 V HN 0.347 nan 8.190 nan 0.000 0.436 30 G N 2.671 111.499 108.800 0.046 0.000 2.503 30 G HA2 0.590 4.550 3.960 -0.000 0.000 0.257 30 G HA3 0.590 4.550 3.960 -0.000 0.000 0.257 30 G C -0.669 174.277 174.900 0.077 0.000 1.214 30 G CA -0.119 45.021 45.100 0.067 0.000 0.839 30 G HN 0.689 nan 8.290 nan 0.000 0.559 31 E N -0.470 119.789 120.200 0.099 0.000 2.278 31 E HA 0.446 4.796 4.350 -0.000 0.000 0.272 31 E C -0.748 175.954 176.600 0.169 0.000 0.890 31 E CA -0.734 55.741 56.400 0.125 0.000 0.770 31 E CB 2.139 31.893 29.700 0.090 0.000 1.212 31 E HN 0.483 nan 8.360 nan 0.000 0.415 32 V N 0.645 120.713 119.914 0.257 0.000 2.815 32 V HA 0.834 4.954 4.120 -0.000 0.000 0.314 32 V C -0.737 175.603 176.094 0.410 0.000 1.064 32 V CA -0.671 61.800 62.300 0.285 0.000 0.952 32 V CB 1.829 33.820 31.823 0.280 0.000 1.020 32 V HN 0.375 nan 8.190 nan 0.000 0.439 33 V N 2.306 122.407 119.914 0.313 0.000 2.668 33 V HA 0.456 4.576 4.120 -0.000 0.000 0.304 33 V C -0.336 175.679 176.094 -0.132 0.000 1.071 33 V CA -0.410 62.005 62.300 0.193 0.000 0.894 33 V CB 1.656 33.533 31.823 0.091 0.000 1.008 33 V HN 1.107 nan 8.190 nan 0.000 0.425 34 E N 2.864 122.675 120.200 -0.648 0.000 2.105 34 E HA 0.444 4.794 4.350 -0.000 0.000 0.285 34 E C -0.606 175.764 176.600 -0.383 0.000 1.055 34 E CA 0.013 55.962 56.400 -0.751 0.000 0.843 34 E CB 0.983 29.907 29.700 -1.295 0.000 1.067 34 E HN 0.661 nan 8.360 nan 0.000 0.398 35 S N 3.552 119.112 115.700 -0.233 0.000 2.473 35 S HA 0.286 4.756 4.470 -0.000 0.000 0.307 35 S C -0.223 174.296 174.600 -0.135 0.000 1.094 35 S CA -0.584 57.525 58.200 -0.151 0.000 1.070 35 S CB 1.711 64.857 63.200 -0.089 0.000 1.019 35 S HN 0.633 nan 8.310 nan 0.000 0.480 36 T N 3.002 117.483 114.554 -0.121 0.000 2.770 36 T HA 0.425 4.775 4.350 -0.000 0.000 0.281 36 T C 1.808 176.465 174.700 -0.071 0.000 0.981 36 T CA 0.354 62.393 62.100 -0.101 0.000 0.955 36 T CB 0.168 68.980 68.868 -0.094 0.000 1.060 36 T HN 0.758 nan 8.240 nan 0.000 0.531 37 G N 0.364 109.131 108.800 -0.056 0.000 2.513 37 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.219 37 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.219 37 G C 0.489 175.367 174.900 -0.036 0.000 1.160 37 G CA 1.083 46.158 45.100 -0.041 0.000 0.767 37 G HN 0.696 nan 8.290 nan 0.000 0.571 38 V N 3.415 123.307 119.914 -0.036 0.000 2.408 38 V HA 0.214 4.334 4.120 -0.000 0.000 0.267 38 V C -1.412 174.662 176.094 -0.033 0.000 1.047 38 V CA -1.271 61.011 62.300 -0.029 0.000 0.937 38 V CB 1.497 33.305 31.823 -0.026 0.000 0.999 38 V HN 0.225 nan 8.190 nan 0.000 0.472 39 P HA 0.130 nan 4.420 nan 0.000 0.238 39 P C 0.381 177.671 177.300 -0.018 0.000 1.714 39 P CA 0.664 63.750 63.100 -0.024 0.000 0.908 39 P CB 0.377 32.068 31.700 -0.015 0.000 1.893 40 I N -1.006 119.551 120.570 -0.022 0.000 4.530 40 I HA 0.259 4.429 4.170 -0.000 0.000 0.318 40 I C 1.602 177.707 176.117 -0.019 0.000 1.257 40 I CA 0.354 61.645 61.300 -0.015 0.000 1.301 40 I CB 0.422 38.415 38.000 -0.011 0.000 1.297 40 I HN 0.011 nan 8.210 nan 0.000 0.451 41 G N 1.891 110.672 108.800 -0.031 0.000 3.284 41 G HA2 0.059 4.019 3.960 -0.000 0.000 0.236 41 G HA3 0.059 4.019 3.960 -0.000 0.000 0.236 41 G C 0.128 174.997 174.900 -0.052 0.000 1.158 41 G CA -0.244 44.834 45.100 -0.037 0.000 0.774 41 G HN 0.568 nan 8.290 nan 0.000 0.545 42 E N 0.702 120.873 120.200 -0.049 0.000 2.465 42 E HA 0.267 4.617 4.350 -0.000 0.000 0.260 42 E C -0.506 176.072 176.600 -0.037 0.000 0.980 42 E CA -0.072 56.290 56.400 -0.063 0.000 0.927 42 E CB 0.584 30.259 29.700 -0.042 0.000 0.934 42 E HN -0.008 nan 8.360 nan 0.000 0.459 43 S N 3.006 118.671 115.700 -0.058 0.000 2.499 43 S HA 0.327 4.797 4.470 -0.000 0.000 0.279 43 S C -0.183 174.552 174.600 0.225 0.000 1.219 43 S CA -0.857 57.382 58.200 0.064 0.000 1.062 43 S CB 0.883 64.135 63.200 0.087 0.000 0.978 43 S HN 0.386 nan 8.310 nan 0.000 0.489 44 R N 1.361 122.024 120.500 0.271 0.000 2.589 44 R HA 0.605 4.945 4.340 -0.000 0.000 0.293 44 R C -1.297 175.214 176.300 0.352 0.000 0.963 44 R CA -0.558 55.732 56.100 0.317 0.000 0.905 44 R CB 1.288 31.679 30.300 0.153 0.000 1.144 44 R HN 0.608 nan 8.270 nan 0.000 0.459 45 F N 1.824 121.868 119.950 0.156 0.000 2.536 45 F HA 0.405 4.932 4.527 -0.000 0.000 0.322 45 F C -0.636 175.163 175.800 -0.001 0.000 1.144 45 F CA -0.337 57.642 58.000 -0.037 0.000 0.924 45 F CB 1.731 40.511 39.000 -0.367 0.000 1.181 45 F HN 0.565 nan 8.300 nan 0.000 0.438 46 T N 5.414 119.665 114.554 -0.505 0.000 2.918 46 T HA 0.759 5.109 4.350 -0.000 0.000 0.286 46 T C -1.076 173.352 174.700 -0.453 0.000 1.026 46 T CA -0.691 61.236 62.100 -0.288 0.000 1.031 46 T CB 1.754 70.533 68.868 -0.149 0.000 1.046 46 T HN 0.798 nan 8.240 nan 0.000 0.479 47 I N 1.711 122.198 120.570 -0.137 0.000 2.722 47 I HA 0.675 4.845 4.170 -0.000 0.000 0.295 47 I C -1.312 174.813 176.117 0.014 0.000 1.161 47 I CA -0.399 60.873 61.300 -0.047 0.000 1.032 47 I CB 2.065 40.137 38.000 0.120 0.000 1.244 47 I HN 1.148 nan 8.210 nan 0.000 0.421 48 S N 6.871 122.590 115.700 0.033 0.000 2.547 48 S HA 0.763 5.233 4.470 -0.000 0.000 0.270 48 S C -1.848 172.797 174.600 0.074 0.000 1.150 48 S CA -0.775 57.453 58.200 0.046 0.000 0.850 48 S CB 2.007 65.223 63.200 0.026 0.000 1.118 48 S HN 0.807 nan 8.310 nan 0.000 0.461 49 L N 1.468 122.737 121.223 0.076 0.000 2.422 49 L HA 0.903 5.243 4.340 -0.000 0.000 0.264 49 L C -0.998 175.915 176.870 0.072 0.000 0.984 49 L CA -0.431 54.471 54.840 0.103 0.000 0.819 49 L CB 2.000 44.135 42.059 0.128 0.000 1.330 49 L HN 1.099 nan 8.230 nan 0.000 0.410 50 R N 2.757 123.292 120.500 0.059 0.000 2.584 50 R HA 0.505 4.845 4.340 -0.000 0.000 0.276 50 R C -1.593 174.653 176.300 -0.089 0.000 1.046 50 R CA -0.966 55.130 56.100 -0.006 0.000 0.906 50 R CB 1.583 31.878 30.300 -0.007 0.000 1.215 50 R HN 0.638 nan 8.270 nan 0.000 0.449 51 K N 2.788 123.067 120.400 -0.203 0.000 2.262 51 K HA 0.151 4.471 4.320 -0.000 0.000 0.282 51 K C -0.252 176.194 176.600 -0.257 0.000 1.066 51 K CA -0.360 55.658 56.287 -0.448 0.000 0.901 51 K CB 1.142 33.287 32.500 -0.591 0.000 1.089 51 K HN 0.753 nan 8.250 nan 0.000 0.476 52 T N 0.769 115.198 114.554 -0.208 0.000 2.795 52 T HA -0.033 4.317 4.350 -0.000 0.000 0.314 52 T C 1.420 176.057 174.700 -0.106 0.000 1.069 52 T CA -0.044 61.989 62.100 -0.112 0.000 1.071 52 T CB 1.168 69.997 68.868 -0.065 0.000 0.988 52 T HN 0.627 nan 8.240 nan 0.000 0.543 53 S N 0.972 116.633 115.700 -0.065 0.000 2.406 53 S HA -0.144 4.326 4.470 -0.000 0.000 0.228 53 S C 1.450 176.027 174.600 -0.038 0.000 1.020 53 S CA 0.543 58.714 58.200 -0.049 0.000 0.965 53 S CB -0.689 62.491 63.200 -0.033 0.000 0.798 53 S HN 0.899 nan 8.310 nan 0.000 0.488 54 N N 1.853 120.534 118.700 -0.032 0.000 2.375 54 N HA 0.177 4.917 4.740 -0.000 0.000 0.220 54 N C 0.848 176.352 175.510 -0.010 0.000 1.170 54 N CA 0.547 53.587 53.050 -0.016 0.000 0.833 54 N CB -0.625 37.856 38.487 -0.010 0.000 1.069 54 N HN 0.623 nan 8.380 nan 0.000 0.479 55 G N 0.697 109.483 108.800 -0.024 0.000 2.353 55 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.294 55 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.294 55 G C -0.410 174.515 174.900 0.043 0.000 1.077 55 G CA -0.168 44.932 45.100 0.000 0.000 1.098 55 G HN 0.549 nan 8.290 nan 0.000 0.511 56 R N -1.514 118.983 120.500 -0.005 0.000 2.817 56 R HA 0.634 4.974 4.340 -0.000 0.000 0.268 56 R C -1.442 174.871 176.300 0.020 0.000 1.027 56 R CA -0.950 55.212 56.100 0.103 0.000 0.928 56 R CB 1.399 31.740 30.300 0.068 0.000 1.228 56 R HN 0.154 nan 8.270 nan 0.000 0.469 57 Y N 0.536 120.893 120.300 0.095 0.000 2.376 57 Y HA 0.396 4.946 4.550 -0.000 0.000 0.340 57 Y C -0.331 175.656 175.900 0.144 0.000 0.965 57 Y CA -0.680 57.490 58.100 0.116 0.000 1.078 57 Y CB 2.058 40.601 38.460 0.138 0.000 1.193 57 Y HN 0.131 nan 8.280 nan 0.000 0.452 58 K N 2.394 122.921 120.400 0.212 0.000 2.502 58 K HA 0.545 4.865 4.320 -0.000 0.000 0.254 58 K C -0.800 175.914 176.600 0.190 0.000 0.947 58 K CA -0.532 55.861 56.287 0.176 0.000 0.834 58 K CB 2.022 34.574 32.500 0.087 0.000 1.112 58 K HN 0.509 nan 8.250 nan 0.000 0.427 59 S N 0.950 116.806 115.700 0.259 0.000 2.617 59 S HA 0.512 4.982 4.470 -0.000 0.000 0.283 59 S C -0.529 174.202 174.600 0.219 0.000 1.189 59 S CA -0.361 57.987 58.200 0.246 0.000 1.036 59 S CB 1.291 64.671 63.200 0.300 0.000 1.014 59 S HN 0.489 nan 8.310 nan 0.000 0.522 60 T N 3.067 117.709 114.554 0.146 0.000 3.050 60 T HA 0.400 4.750 4.350 -0.000 0.000 0.310 60 T C -0.958 173.750 174.700 0.013 0.000 0.978 60 T CA -0.501 61.645 62.100 0.076 0.000 1.013 60 T CB 0.369 69.254 68.868 0.028 0.000 1.000 60 T HN 0.354 nan 8.240 nan 0.000 0.447 61 L N 3.056 124.279 121.223 -0.000 0.000 2.317 61 L HA 0.657 4.997 4.340 -0.000 0.000 0.281 61 L C 0.117 176.853 176.870 -0.223 0.000 1.024 61 L CA -0.880 53.868 54.840 -0.154 0.000 0.810 61 L CB 1.617 43.676 42.059 0.001 0.000 1.240 61 L HN 0.379 nan 8.230 nan 0.000 0.427 62 K N 3.303 123.443 120.400 -0.434 0.000 2.443 62 K HA 0.616 4.936 4.320 -0.000 0.000 0.252 62 K C -1.700 174.688 176.600 -0.354 0.000 0.933 62 K CA -0.815 55.310 56.287 -0.270 0.000 0.792 62 K CB 3.045 35.450 32.500 -0.157 0.000 1.185 62 K HN 0.244 nan 8.250 nan 0.000 0.425 63 L N 3.034 124.196 121.223 -0.102 0.000 2.381 63 L HA 0.513 4.853 4.340 -0.000 0.000 0.274 63 L C -1.642 175.246 176.870 0.030 0.000 0.988 63 L CA -0.645 54.215 54.840 0.034 0.000 0.824 63 L CB 2.022 44.178 42.059 0.161 0.000 1.263 63 L HN 0.344 nan 8.230 nan 0.000 0.410 64 V N 5.487 125.420 119.914 0.032 0.000 2.531 64 V HA 0.634 4.754 4.120 -0.000 0.000 0.301 64 V C -0.804 175.262 176.094 -0.046 0.000 1.034 64 V CA -0.633 61.593 62.300 -0.124 0.000 0.865 64 V CB 1.941 33.657 31.823 -0.178 0.000 0.995 64 V HN 0.493 nan 8.190 nan 0.000 0.424 65 V N 6.885 126.733 119.914 -0.110 0.000 2.398 65 V HA 0.404 4.524 4.120 -0.000 0.000 0.282 65 V C -2.272 173.774 176.094 -0.079 0.000 1.014 65 V CA -1.290 60.998 62.300 -0.021 0.000 0.838 65 V CB 1.845 33.709 31.823 0.069 0.000 1.018 65 V HN 0.725 nan 8.190 nan 0.000 0.432 66 P HA 0.444 nan 4.420 nan 0.000 0.279 66 P C -0.916 176.367 177.300 -0.029 0.000 1.252 66 P CA -0.321 62.740 63.100 -0.065 0.000 0.811 66 P CB 2.288 33.954 31.700 -0.058 0.000 1.035 67 V N 1.743 121.647 119.914 -0.016 0.000 2.495 67 V HA 0.311 4.431 4.120 -0.000 0.000 0.298 67 V C 0.291 176.381 176.094 -0.006 0.000 1.031 67 V CA -0.710 61.587 62.300 -0.007 0.000 0.871 67 V CB 1.933 33.759 31.823 0.004 0.000 0.988 67 V HN 0.275 nan 8.190 nan 0.000 0.432 68 V N 5.027 124.935 119.914 -0.011 0.000 2.513 68 V HA 0.565 4.685 4.120 -0.000 0.000 0.299 68 V C -0.345 175.745 176.094 -0.007 0.000 1.035 68 V CA -0.509 61.785 62.300 -0.010 0.000 0.889 68 V CB 1.789 33.602 31.823 -0.017 0.000 0.988 68 V HN 0.966 nan 8.190 nan 0.000 0.440 69 Q N 1.606 121.404 119.800 -0.004 0.000 2.423 69 Q HA 0.516 4.856 4.340 -0.000 0.000 0.278 69 Q C -0.819 175.179 176.000 -0.003 0.000 1.097 69 Q CA -0.762 55.039 55.803 -0.003 0.000 0.809 69 Q CB 2.578 31.317 28.738 0.001 0.000 1.391 69 Q HN 0.809 nan 8.270 nan 0.000 0.428 70 S N 0.995 116.693 115.700 -0.003 0.000 2.439 70 S HA 0.152 4.622 4.470 -0.000 0.000 0.282 70 S C -0.329 174.270 174.600 -0.001 0.000 1.170 70 S CA -0.705 57.493 58.200 -0.003 0.000 1.054 70 S CB 0.921 64.118 63.200 -0.005 0.000 0.956 70 S HN 0.572 nan 8.310 nan 0.000 0.490 71 Q N 2.839 122.639 119.800 -0.001 0.000 2.296 71 Q HA 0.253 4.593 4.340 -0.000 0.000 0.257 71 Q C -1.045 174.956 176.000 0.000 0.000 0.942 71 Q CA -0.252 55.551 55.803 0.001 0.000 0.939 71 Q CB 0.707 29.446 28.738 0.002 0.000 1.198 71 Q HN 0.692 nan 8.270 nan 0.000 0.429 72 T N 3.472 118.027 114.554 0.000 0.000 2.749 72 T HA 0.418 4.768 4.350 -0.000 0.000 0.287 72 T C -0.762 173.938 174.700 0.001 0.000 0.970 72 T CA -0.430 61.670 62.100 0.000 0.000 0.980 72 T CB 1.097 69.965 68.868 -0.000 0.000 0.924 72 T HN 0.387 nan 8.240 nan 0.000 0.456 73 V N 4.763 124.678 119.914 0.001 0.000 2.419 73 V HA 0.356 4.476 4.120 -0.000 0.000 0.287 73 V C 0.222 176.316 176.094 0.001 0.000 1.017 73 V CA -1.058 61.243 62.300 0.001 0.000 0.844 73 V CB 0.757 32.580 31.823 0.001 0.000 1.011 73 V HN 1.095 nan 8.190 nan 0.000 0.429 74 N N 3.939 122.639 118.700 0.001 0.000 2.738 74 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 74 N C 1.141 176.651 175.510 0.000 0.000 1.047 74 N CA 0.547 53.597 53.050 0.000 0.000 0.707 74 N CB -0.774 37.713 38.487 0.000 0.000 0.937 74 N HN 1.375 nan 8.380 nan 0.000 0.545 75 G N -0.920 107.880 108.800 -0.000 0.000 2.184 75 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.264 75 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.264 75 G C 0.125 175.025 174.900 -0.001 0.000 0.975 75 G CA 0.371 45.471 45.100 -0.000 0.000 0.642 75 G HN 0.426 nan 8.290 nan 0.000 0.536 76 I N 2.116 122.686 120.570 -0.001 0.000 2.281 76 I HA 0.313 4.483 4.170 -0.000 0.000 0.293 76 I C 0.906 177.023 176.117 -0.001 0.000 1.085 76 I CA -0.937 60.363 61.300 -0.001 0.000 1.257 76 I CB 0.743 38.742 38.000 -0.000 0.000 1.430 76 I HN -0.100 nan 8.210 nan 0.000 0.489 77 V N 7.210 127.123 119.914 -0.002 0.000 2.508 77 V HA 0.245 4.365 4.120 -0.000 0.000 0.281 77 V C 0.518 176.610 176.094 -0.003 0.000 1.041 77 V CA 0.329 62.628 62.300 -0.002 0.000 1.016 77 V CB 1.030 32.851 31.823 -0.003 0.000 0.984 77 V HN 0.784 nan 8.190 nan 0.000 0.478 78 T N 7.870 122.422 114.554 -0.002 0.000 3.011 78 T HA 0.381 4.731 4.350 -0.000 0.000 0.303 78 T C -2.812 171.886 174.700 -0.003 0.000 0.997 78 T CA -0.877 61.221 62.100 -0.003 0.000 1.007 78 T CB 2.195 71.062 68.868 -0.001 0.000 1.017 78 T HN 0.471 nan 8.240 nan 0.000 0.443 79 P HA 0.414 nan 4.420 nan 0.000 0.281 79 P C -0.719 176.579 177.300 -0.004 0.000 1.252 79 P CA -0.374 62.722 63.100 -0.007 0.000 0.778 79 P CB 1.045 32.739 31.700 -0.011 0.000 0.895 80 V N 1.063 120.976 119.914 -0.003 0.000 3.130 80 V HA 0.495 4.615 4.120 -0.000 0.000 0.310 80 V C -0.361 175.734 176.094 0.001 0.000 1.158 80 V CA -1.182 61.118 62.300 0.001 0.000 1.029 80 V CB 1.889 33.714 31.823 0.004 0.000 1.057 80 V HN 0.187 nan 8.190 nan 0.000 0.436 81 V N 2.873 122.790 119.914 0.005 0.000 2.408 81 V HA 0.239 4.359 4.120 -0.000 0.000 0.267 81 V C 1.331 177.434 176.094 0.014 0.000 1.047 81 V CA 0.496 62.800 62.300 0.007 0.000 0.937 81 V CB 0.822 32.651 31.823 0.011 0.000 0.999 81 V HN 1.095 nan 8.190 nan 0.000 0.472 82 V N 2.867 122.789 119.914 0.013 0.000 3.174 82 V HA 0.343 4.463 4.120 -0.000 0.000 0.254 82 V C 0.662 176.772 176.094 0.027 0.000 1.120 82 V CA 0.676 62.987 62.300 0.018 0.000 1.114 82 V CB -0.656 31.175 31.823 0.014 0.000 0.756 82 V HN 0.990 nan 8.190 nan 0.000 0.467 83 R N -1.186 119.332 120.500 0.029 0.000 2.739 83 R HA 0.662 5.002 4.340 -0.000 0.000 0.266 83 R C -1.308 175.015 176.300 0.039 0.000 1.044 83 R CA -0.302 55.826 56.100 0.046 0.000 0.885 83 R CB 0.898 31.223 30.300 0.042 0.000 1.260 83 R HN 0.070 nan 8.270 nan 0.000 0.477 84 T N 0.458 115.057 114.554 0.075 0.000 2.906 84 T HA 0.616 4.966 4.350 -0.000 0.000 0.295 84 T C -0.786 173.929 174.700 0.025 0.000 1.075 84 T CA -0.966 61.125 62.100 -0.015 0.000 1.005 84 T CB 1.932 70.731 68.868 -0.115 0.000 1.136 84 T HN 0.524 nan 8.240 nan 0.000 0.498 85 S N 0.954 116.570 115.700 -0.141 0.000 2.502 85 S HA 0.720 5.190 4.470 -0.000 0.000 0.304 85 S C -1.548 172.970 174.600 -0.137 0.000 1.097 85 S CA -0.753 57.452 58.200 0.008 0.000 1.045 85 S CB 0.569 63.782 63.200 0.022 0.000 1.019 85 S HN 0.571 nan 8.310 nan 0.000 0.481 86 Y N 0.488 120.802 120.300 0.023 0.000 2.485 86 Y HA 0.801 5.351 4.550 -0.000 0.000 0.345 86 Y C -0.044 175.860 175.900 0.007 0.000 0.998 86 Y CA -1.110 57.000 58.100 0.017 0.000 1.059 86 Y CB 1.504 39.968 38.460 0.006 0.000 1.234 86 Y HN 0.459 nan 8.280 nan 0.000 0.461 87 V N 1.044 121.050 119.914 0.154 0.000 3.012 87 V HA 0.774 4.894 4.120 -0.000 0.000 0.307 87 V C -1.401 174.717 176.094 0.040 0.000 1.166 87 V CA -0.382 61.964 62.300 0.078 0.000 0.974 87 V CB 2.581 34.437 31.823 0.056 0.000 1.040 87 V HN 0.835 nan 8.190 nan 0.000 0.428 88 T N 4.836 119.394 114.554 0.008 0.000 3.187 88 T HA 0.395 4.745 4.350 -0.000 0.000 0.328 88 T C -0.854 173.816 174.700 -0.049 0.000 0.951 88 T CA -0.287 61.800 62.100 -0.023 0.000 1.049 88 T CB 1.168 70.025 68.868 -0.019 0.000 1.015 88 T HN 0.549 nan 8.240 nan 0.000 0.461 89 V N 3.255 123.137 119.914 -0.053 0.000 2.498 89 V HA 0.418 4.537 4.120 -0.000 0.000 0.279 89 V C -0.093 175.930 176.094 -0.118 0.000 1.048 89 V CA -0.445 61.787 62.300 -0.113 0.000 0.967 89 V CB 1.344 33.132 31.823 -0.060 0.000 0.988 89 V HN 0.773 nan 8.190 nan 0.000 0.473 90 D N 3.872 124.136 120.400 -0.227 0.000 2.469 90 D HA 0.413 5.053 4.640 -0.000 0.000 0.251 90 D C -0.799 175.363 176.300 -0.229 0.000 1.173 90 D CA -0.107 53.811 54.000 -0.137 0.000 0.882 90 D CB 1.479 42.228 40.800 -0.086 0.000 1.129 90 D HN 0.260 nan 8.370 nan 0.000 0.549 91 F N 1.043 120.993 119.950 0.001 0.000 2.399 91 F HA 0.312 4.839 4.527 -0.000 0.000 0.328 91 F C 0.967 176.682 175.800 -0.141 0.000 1.084 91 F CA -0.441 57.510 58.000 -0.082 0.000 1.053 91 F CB 1.325 40.291 39.000 -0.058 0.000 1.209 91 F HN 0.053 nan 8.300 nan 0.000 0.502 92 D N 2.077 122.403 120.400 -0.122 0.000 2.319 92 D HA 0.156 4.796 4.640 -0.000 0.000 0.237 92 D C -1.561 174.602 176.300 -0.227 0.000 1.353 92 D CA -0.223 53.721 54.000 -0.094 0.000 0.992 92 D CB 0.341 41.111 40.800 -0.050 0.000 1.368 92 D HN 0.304 nan 8.370 nan 0.000 0.564 93 Y N 0.584 120.936 120.300 0.088 0.000 2.403 93 Y HA 0.312 4.862 4.550 -0.000 0.000 0.323 93 Y C 1.004 176.932 175.900 0.047 0.000 1.226 93 Y CA -0.809 57.292 58.100 0.002 0.000 1.235 93 Y CB 1.025 39.469 38.460 -0.027 0.000 1.248 93 Y HN 0.175 nan 8.280 nan 0.000 0.489 94 D N 0.800 121.307 120.400 0.178 0.000 2.264 94 D HA 0.189 4.829 4.640 -0.000 0.000 0.250 94 D C 0.730 177.115 176.300 0.141 0.000 1.113 94 D CA 0.098 54.173 54.000 0.125 0.000 0.871 94 D CB 1.822 42.656 40.800 0.056 0.000 1.167 94 D HN 0.766 nan 8.370 nan 0.000 0.447 95 A N 4.778 127.718 122.820 0.200 0.000 2.148 95 A HA -0.213 4.107 4.320 -0.000 0.000 0.222 95 A C 1.848 179.476 177.584 0.074 0.000 1.161 95 A CA 1.326 53.500 52.037 0.229 0.000 0.662 95 A CB -0.194 18.963 19.000 0.262 0.000 0.799 95 A HN 0.667 nan 8.150 nan 0.000 0.466 96 R N 0.342 120.869 120.500 0.045 0.000 2.334 96 R HA 0.084 4.424 4.340 -0.000 0.000 0.216 96 R C 0.555 176.843 176.300 -0.020 0.000 0.905 96 R CA 0.451 56.556 56.100 0.009 0.000 1.064 96 R CB 0.098 30.406 30.300 0.014 0.000 1.046 96 R HN 0.609 nan 8.270 nan 0.000 0.508 97 S N -0.103 115.577 115.700 -0.033 0.000 2.572 97 S HA 0.071 4.541 4.470 -0.000 0.000 0.279 97 S C 0.356 174.894 174.600 -0.104 0.000 1.341 97 S CA -0.574 57.590 58.200 -0.060 0.000 1.043 97 S CB 1.727 64.893 63.200 -0.056 0.000 0.887 97 S HN 0.037 nan 8.310 nan 0.000 0.516 98 T N 1.190 115.691 114.554 -0.089 0.000 2.918 98 T HA 0.290 4.640 4.350 -0.000 0.000 0.283 98 T C 1.475 176.098 174.700 -0.129 0.000 1.001 98 T CA -0.248 61.794 62.100 -0.096 0.000 1.041 98 T CB 0.731 69.564 68.868 -0.059 0.000 1.028 98 T HN 0.728 nan 8.240 nan 0.000 0.511 99 T N 2.771 117.247 114.554 -0.130 0.000 2.635 99 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 99 T C 1.948 176.585 174.700 -0.104 0.000 1.040 99 T CA 1.674 63.687 62.100 -0.145 0.000 1.156 99 T CB -0.269 68.529 68.868 -0.116 0.000 0.863 99 T HN 0.591 nan 8.240 nan 0.000 0.430 100 K N 0.499 120.861 120.400 -0.063 0.000 2.034 100 K HA -0.195 4.125 4.320 -0.000 0.000 0.214 100 K C 2.359 178.954 176.600 -0.008 0.000 1.051 100 K CA 1.875 58.144 56.287 -0.030 0.000 0.931 100 K CB -0.177 32.312 32.500 -0.018 0.000 0.715 100 K HN 0.477 nan 8.250 nan 0.000 0.446 101 E N -0.003 120.189 120.200 -0.013 0.000 2.048 101 E HA -0.251 4.099 4.350 -0.000 0.000 0.202 101 E C 2.151 178.793 176.600 0.070 0.000 1.021 101 E CA 1.528 57.943 56.400 0.025 0.000 0.825 101 E CB -0.087 29.612 29.700 -0.002 0.000 0.756 101 E HN 0.248 nan 8.360 nan 0.000 0.454 102 R N 0.594 121.074 120.500 -0.035 0.000 2.083 102 R HA -0.159 4.181 4.340 -0.000 0.000 0.237 102 R C 2.372 178.723 176.300 0.085 0.000 1.137 102 R CA 1.287 57.353 56.100 -0.057 0.000 0.951 102 R CB -0.535 29.419 30.300 -0.576 0.000 0.851 102 R HN 0.211 nan 8.270 nan 0.000 0.434 103 N N 1.154 119.851 118.700 -0.005 0.000 2.007 103 N HA -0.187 4.553 4.740 -0.000 0.000 0.197 103 N C 1.400 176.967 175.510 0.096 0.000 1.050 103 N CA 1.633 54.696 53.050 0.020 0.000 0.856 103 N CB -0.409 38.071 38.487 -0.013 0.000 1.050 103 N HN 0.205 nan 8.380 nan 0.000 0.423 104 N N 0.495 119.256 118.700 0.102 0.000 2.060 104 N HA -0.202 4.538 4.740 -0.000 0.000 0.195 104 N C 1.748 177.376 175.510 0.196 0.000 1.028 104 N CA 0.879 54.002 53.050 0.121 0.000 0.861 104 N CB -0.902 37.651 38.487 0.109 0.000 1.029 104 N HN 0.279 nan 8.380 nan 0.000 0.428 105 F N 2.254 122.270 119.950 0.110 0.000 2.027 105 F HA -0.254 4.273 4.527 -0.000 0.000 0.297 105 F C 2.416 178.336 175.800 0.199 0.000 1.129 105 F CA 1.240 59.342 58.000 0.170 0.000 1.195 105 F CB -0.818 38.348 39.000 0.276 0.000 0.960 105 F HN -0.218 nan 8.300 nan 0.000 0.485 106 V N 0.642 120.750 119.914 0.322 0.000 2.220 106 V HA -0.366 3.754 4.120 -0.000 0.000 0.250 106 V C 2.781 178.922 176.094 0.078 0.000 1.056 106 V CA 2.273 64.695 62.300 0.203 0.000 1.016 106 V CB -1.809 30.083 31.823 0.115 0.000 0.639 106 V HN 0.619 nan 8.190 nan 0.000 0.446 107 G N -1.039 107.802 108.800 0.068 0.000 2.547 107 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.221 107 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.221 107 G C 1.584 176.488 174.900 0.006 0.000 1.140 107 G CA 1.776 46.896 45.100 0.034 0.000 0.760 107 G HN 0.465 nan 8.290 nan 0.000 0.583 108 M N -0.262 119.329 119.600 -0.014 0.000 2.059 108 M HA 0.104 4.584 4.480 -0.000 0.000 0.259 108 M C 2.551 178.798 176.300 -0.089 0.000 1.072 108 M CA 1.290 56.562 55.300 -0.048 0.000 1.117 108 M CB -0.349 32.218 32.600 -0.055 0.000 1.320 108 M HN 0.234 nan 8.290 nan 0.000 0.408 109 I N 0.181 120.647 120.570 -0.174 0.000 2.567 109 I HA -0.244 3.926 4.170 -0.000 0.000 0.257 109 I C 2.269 178.343 176.117 -0.073 0.000 1.184 109 I CA 1.047 62.244 61.300 -0.172 0.000 1.451 109 I CB -0.059 37.769 38.000 -0.287 0.000 1.089 109 I HN 0.252 nan 8.210 nan 0.000 0.441 110 A N 0.268 123.074 122.820 -0.024 0.000 1.841 110 A HA -0.292 4.028 4.320 -0.000 0.000 0.214 110 A C 1.976 179.558 177.584 -0.003 0.000 1.195 110 A CA 2.007 54.050 52.037 0.010 0.000 0.611 110 A CB -0.948 18.071 19.000 0.032 0.000 0.835 110 A HN 0.488 nan 8.150 nan 0.000 0.443 111 D N -0.355 120.040 120.400 -0.009 0.000 2.315 111 D HA -0.033 4.607 4.640 -0.000 0.000 0.211 111 D C 1.770 178.064 176.300 -0.011 0.000 0.977 111 D CA 1.179 55.174 54.000 -0.008 0.000 0.894 111 D CB -0.074 40.721 40.800 -0.009 0.000 0.910 111 D HN 0.379 nan 8.370 nan 0.000 0.490 112 A N -0.476 122.330 122.820 -0.022 0.000 2.016 112 A HA 0.019 4.339 4.320 -0.000 0.000 0.217 112 A C 2.156 179.739 177.584 -0.003 0.000 1.162 112 A CA 0.439 52.463 52.037 -0.021 0.000 0.662 112 A CB -0.427 18.546 19.000 -0.044 0.000 0.812 112 A HN 0.334 nan 8.150 nan 0.000 0.450 113 L N -0.710 120.513 121.223 0.000 0.000 2.291 113 L HA -0.032 4.308 4.340 -0.000 0.000 0.214 113 L C 1.050 177.948 176.870 0.048 0.000 1.120 113 L CA 0.193 55.044 54.840 0.019 0.000 0.799 113 L CB -0.530 41.537 42.059 0.013 0.000 0.925 113 L HN 0.209 nan 8.230 nan 0.000 0.446 114 K N 0.376 120.795 120.400 0.032 0.000 2.611 114 K HA -0.156 4.164 4.320 -0.000 0.000 0.280 114 K C 1.161 177.798 176.600 0.061 0.000 0.964 114 K CA 0.588 56.894 56.287 0.031 0.000 1.029 114 K CB 0.628 33.132 32.500 0.007 0.000 0.862 114 K HN 0.121 nan 8.250 nan 0.000 0.501 115 A N 2.960 125.803 122.820 0.038 0.000 2.066 115 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 115 A C 1.236 178.667 177.584 -0.254 0.000 1.157 115 A CA 1.670 53.686 52.037 -0.036 0.000 0.670 115 A CB -0.369 18.594 19.000 -0.060 0.000 0.804 115 A HN 0.919 nan 8.150 nan 0.000 0.453 116 D N -0.829 119.497 120.400 -0.124 0.000 2.354 116 D HA -0.035 4.605 4.640 -0.000 0.000 0.209 116 D C -0.211 176.046 176.300 -0.072 0.000 1.015 116 D CA 0.156 54.084 54.000 -0.119 0.000 0.867 116 D CB -0.122 40.634 40.800 -0.075 0.000 0.933 116 D HN 0.047 nan 8.370 nan 0.000 0.520 117 K N 1.589 121.970 120.400 -0.031 0.000 2.083 117 K HA 0.106 4.426 4.320 -0.000 0.000 0.246 117 K C 1.093 177.704 176.600 0.019 0.000 1.160 117 K CA -0.167 56.117 56.287 -0.005 0.000 1.060 117 K CB 0.839 33.344 32.500 0.007 0.000 1.417 117 K HN 0.245 nan 8.250 nan 0.000 0.329 118 M N 1.727 121.325 119.600 -0.003 0.000 2.089 118 M HA -0.284 4.196 4.480 -0.000 0.000 0.257 118 M C 1.662 177.980 176.300 0.030 0.000 1.071 118 M CA 1.752 57.062 55.300 0.017 0.000 1.096 118 M CB -0.150 32.446 32.600 -0.008 0.000 1.330 118 M HN 0.498 nan 8.290 nan 0.000 0.403 119 L N 0.144 121.365 121.223 -0.004 0.000 2.010 119 L HA -0.211 4.129 4.340 -0.000 0.000 0.219 119 L C 2.363 179.230 176.870 -0.004 0.000 1.077 119 L CA 2.473 57.298 54.840 -0.024 0.000 0.773 119 L CB -0.992 41.045 42.059 -0.036 0.000 0.892 119 L HN 0.453 nan 8.230 nan 0.000 0.436 120 V N -3.502 116.423 119.914 0.018 0.000 2.500 120 V HA -0.164 3.956 4.120 -0.000 0.000 0.243 120 V C 2.568 178.688 176.094 0.042 0.000 1.039 120 V CA 1.399 63.709 62.300 0.017 0.000 1.053 120 V CB -1.052 30.775 31.823 0.008 0.000 0.695 120 V HN 0.659 nan 8.190 nan 0.000 0.463 121 H N 1.148 120.210 119.070 -0.013 0.000 2.289 121 H HA -0.230 4.326 4.556 -0.000 0.000 0.296 121 H C 1.813 177.143 175.328 0.003 0.000 1.091 121 H CA 2.617 58.663 56.048 -0.005 0.000 1.274 121 H CB -0.498 29.261 29.762 -0.005 0.000 1.364 121 H HN 0.441 nan 8.280 nan 0.000 0.490 122 D N -0.701 119.797 120.400 0.163 0.000 2.411 122 D HA -0.066 4.574 4.640 -0.000 0.000 0.226 122 D C 1.201 177.519 176.300 0.031 0.000 0.988 122 D CA 0.827 54.891 54.000 0.107 0.000 0.938 122 D CB 0.044 40.907 40.800 0.105 0.000 0.883 122 D HN 0.441 nan 8.370 nan 0.000 0.525 123 T N -0.922 113.625 114.554 -0.012 0.000 3.174 123 T HA 0.107 4.457 4.350 -0.000 0.000 0.252 123 T C 1.867 176.537 174.700 -0.050 0.000 0.984 123 T CA -0.153 61.938 62.100 -0.014 0.000 1.113 123 T CB 0.300 69.166 68.868 -0.003 0.000 1.088 123 T HN 0.212 nan 8.240 nan 0.000 0.442 124 I N 0.396 120.919 120.570 -0.078 0.000 3.291 124 I HA 0.119 4.289 4.170 -0.000 0.000 0.279 124 I C 1.512 177.545 176.117 -0.140 0.000 1.294 124 I CA 0.563 61.811 61.300 -0.086 0.000 1.428 124 I CB -0.248 37.710 38.000 -0.070 0.000 1.070 124 I HN 0.033 nan 8.210 nan 0.000 0.478 125 V N 0.502 120.270 119.914 -0.243 0.000 3.001 125 V HA 0.176 4.296 4.120 -0.000 0.000 0.228 125 V C 0.503 176.505 176.094 -0.154 0.000 1.204 125 V CA 0.295 62.423 62.300 -0.288 0.000 1.247 125 V CB -0.401 31.001 31.823 -0.702 0.000 1.093 125 V HN 0.335 nan 8.190 nan 0.000 0.504 126 N N 2.257 120.880 118.700 -0.129 0.000 2.434 126 N HA 0.337 5.077 4.740 -0.000 0.000 0.272 126 N C -0.244 175.257 175.510 -0.016 0.000 1.040 126 N CA -0.132 52.902 53.050 -0.026 0.000 0.956 126 N CB 1.325 39.829 38.487 0.029 0.000 1.108 126 N HN 0.266 nan 8.380 nan 0.000 0.481 127 L N 1.899 123.120 121.223 -0.004 0.000 2.697 127 L HA 0.028 4.368 4.340 -0.000 0.000 0.239 127 L C 0.768 177.653 176.870 0.026 0.000 1.430 127 L CA 0.188 55.031 54.840 0.004 0.000 1.193 127 L CB -1.077 40.984 42.059 0.003 0.000 1.516 127 L HN 0.264 nan 8.230 nan 0.000 0.439 128 Q N 0.035 119.863 119.800 0.047 0.000 2.221 128 Q HA 0.534 4.874 4.340 -0.000 0.000 0.242 128 Q C 0.643 176.707 176.000 0.107 0.000 0.940 128 Q CA -0.354 55.507 55.803 0.096 0.000 0.896 128 Q CB 1.848 30.682 28.738 0.160 0.000 1.226 128 Q HN 0.460 nan 8.270 nan 0.000 0.463 129 G N -0.051 108.846 108.800 0.163 0.000 2.736 129 G HA2 0.542 4.502 3.960 -0.000 0.000 0.229 129 G HA3 0.542 4.502 3.960 -0.000 0.000 0.229 129 G C -0.863 174.163 174.900 0.210 0.000 1.380 129 G CA -0.449 44.740 45.100 0.149 0.000 1.040 129 G HN 0.377 nan 8.290 nan 0.000 0.568 130 V N -0.176 119.842 119.914 0.174 0.000 2.769 130 V HA 0.734 4.854 4.120 -0.000 0.000 0.312 130 V C -0.754 175.444 176.094 0.173 0.000 1.061 130 V CA -0.477 61.842 62.300 0.032 0.000 0.931 130 V CB 1.003 32.805 31.823 -0.036 0.000 1.010 130 V HN 0.837 nan 8.190 nan 0.000 0.433 131 Y N 0.000 120.301 120.300 0.002 0.000 2.660 131 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 131 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 131 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 131 Y HN 0.000 nan 8.280 nan 0.000 0.758