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 3i2b_1_C DATA FIRST_RESID 9 DATA SEQUENCE RCQAQVSRRI SFSASHRLYS KFLSDEENLK LFGKCNNPNG HGHNYKVVVT DATA SEQUENCE VHGEIDPATG MVMNLADLKK YMEEAIMQPL DHKNLDMDVP YFADVVSTTE DATA SEQUENCE NVAVYIWDNL QKVLPVGVLY KVKVYETDNN IVVYKGE 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.287 176.300 -0.021 0.000 0.893 9 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 9 R CB 0.000 30.289 30.300 -0.019 0.000 0.687 10 C N 2.956 122.241 119.300 -0.025 0.000 2.891 10 C HA 0.682 5.141 4.460 -0.001 0.000 0.342 10 C C -0.984 173.982 174.990 -0.039 0.000 1.126 10 C CA -0.940 58.060 59.018 -0.029 0.000 1.322 10 C CB 2.291 30.018 27.740 -0.022 0.000 1.763 10 C HN 0.917 nan 8.230 nan 0.000 0.491 11 Q N 1.464 121.232 119.800 -0.054 0.000 2.293 11 Q HA 0.730 5.070 4.340 -0.001 0.000 0.251 11 Q C -0.020 175.944 176.000 -0.059 0.000 0.930 11 Q CA 0.250 56.008 55.803 -0.075 0.000 0.893 11 Q CB 1.650 30.320 28.738 -0.113 0.000 1.215 11 Q HN 0.939 nan 8.270 nan 0.000 0.425 12 A N 2.229 125.018 122.820 -0.050 0.000 2.566 12 A HA 0.622 4.942 4.320 -0.001 0.000 0.292 12 A C -1.172 176.403 177.584 -0.015 0.000 1.112 12 A CA -0.730 51.288 52.037 -0.031 0.000 0.707 12 A CB 1.581 20.574 19.000 -0.011 0.000 1.302 12 A HN 0.659 nan 8.150 nan 0.000 0.409 13 Q N 0.031 119.823 119.800 -0.013 0.000 2.312 13 Q HA 0.636 4.976 4.340 -0.001 0.000 0.263 13 Q C -1.308 174.714 176.000 0.036 0.000 0.995 13 Q CA -0.728 55.081 55.803 0.009 0.000 0.853 13 Q CB 2.522 31.243 28.738 -0.028 0.000 1.300 13 Q HN 0.463 nan 8.270 nan 0.000 0.448 14 V N 1.647 121.593 119.914 0.054 0.000 2.588 14 V HA 0.511 4.631 4.120 -0.001 0.000 0.304 14 V C -0.657 175.478 176.094 0.069 0.000 1.042 14 V CA -0.558 61.774 62.300 0.054 0.000 0.877 14 V CB 2.044 33.895 31.823 0.048 0.000 0.996 14 V HN 0.748 nan 8.190 nan 0.000 0.425 15 S N 3.974 119.716 115.700 0.070 0.000 2.566 15 S HA 0.750 5.219 4.470 -0.001 0.000 0.298 15 S C -0.626 174.017 174.600 0.071 0.000 1.083 15 S CA -0.794 57.455 58.200 0.081 0.000 0.978 15 S CB 2.205 65.463 63.200 0.095 0.000 1.073 15 S HN 0.708 nan 8.310 nan 0.000 0.491 16 R N 1.126 121.672 120.500 0.077 0.000 2.628 16 R HA 0.492 4.832 4.340 -0.001 0.000 0.288 16 R C -1.104 175.247 176.300 0.085 0.000 0.980 16 R CA -0.666 55.476 56.100 0.071 0.000 0.891 16 R CB 1.523 31.861 30.300 0.064 0.000 1.188 16 R HN 0.642 nan 8.270 nan 0.000 0.450 17 R N 5.379 125.924 120.500 0.075 0.000 2.445 17 R HA 0.529 4.868 4.340 -0.001 0.000 0.308 17 R C -0.541 175.805 176.300 0.077 0.000 0.961 17 R CA -0.476 55.673 56.100 0.081 0.000 0.862 17 R CB 0.869 31.201 30.300 0.053 0.000 1.144 17 R HN 0.661 nan 8.270 nan 0.000 0.447 18 I N -0.521 120.111 120.570 0.103 0.000 3.174 18 I HA 0.651 4.821 4.170 -0.001 0.000 0.313 18 I C -0.984 175.211 176.117 0.130 0.000 1.155 18 I CA -1.022 60.344 61.300 0.110 0.000 0.977 18 I CB 2.557 40.638 38.000 0.135 0.000 1.248 18 I HN 0.637 nan 8.210 nan 0.000 0.453 19 S N 1.329 117.105 115.700 0.128 0.000 2.634 19 S HA 0.882 5.351 4.470 -0.001 0.000 0.296 19 S C -0.851 173.884 174.600 0.225 0.000 1.104 19 S CA -0.665 57.602 58.200 0.112 0.000 0.920 19 S CB 1.906 65.112 63.200 0.009 0.000 1.111 19 S HN 0.854 nan 8.310 nan 0.000 0.493 20 F N -1.626 118.382 119.950 0.096 0.000 2.631 20 F HA 0.844 5.370 4.527 -0.001 0.000 0.308 20 F C -0.894 174.945 175.800 0.066 0.000 1.097 20 F CA -0.955 57.088 58.000 0.072 0.000 0.952 20 F CB 1.255 40.293 39.000 0.063 0.000 1.307 20 F HN 0.481 nan 8.300 nan 0.000 0.450 21 S N 1.616 117.360 115.700 0.073 0.000 2.462 21 S HA 0.897 5.367 4.470 -0.001 0.000 0.294 21 S C -0.508 174.135 174.600 0.072 0.000 1.144 21 S CA -0.268 57.883 58.200 -0.081 0.000 1.088 21 S CB 1.182 64.152 63.200 -0.384 0.000 1.009 21 S HN 1.064 nan 8.310 nan 0.000 0.484 22 A N 2.246 125.145 122.820 0.132 0.000 2.594 22 A HA 0.808 5.128 4.320 -0.001 0.000 0.295 22 A C -0.448 177.176 177.584 0.066 0.000 1.071 22 A CA -0.868 51.263 52.037 0.157 0.000 0.685 22 A CB 1.280 20.460 19.000 0.301 0.000 1.285 22 A HN 0.821 nan 8.150 nan 0.000 0.405 23 S N 0.257 115.966 115.700 0.015 0.000 2.638 23 S HA 0.930 5.400 4.470 -0.001 0.000 0.298 23 S C -0.377 174.232 174.600 0.016 0.000 1.111 23 S CA -0.049 58.129 58.200 -0.037 0.000 1.027 23 S CB 1.023 64.195 63.200 -0.047 0.000 1.064 23 S HN 1.722 nan 8.310 nan 0.000 0.525 24 H N -0.725 118.186 119.070 -0.266 0.000 2.948 24 H HA 0.720 5.276 4.556 -0.001 0.000 0.315 24 H C -1.202 173.967 175.328 -0.266 0.000 1.360 24 H CA -1.349 54.556 56.048 -0.239 0.000 1.125 24 H CB 1.384 31.027 29.762 -0.199 0.000 1.844 24 H HN 0.791 nan 8.280 nan 0.000 0.529 25 R N 1.811 122.130 120.500 -0.302 0.000 2.564 25 R HA 0.351 4.691 4.340 -0.001 0.000 0.284 25 R C -1.668 174.436 176.300 -0.326 0.000 1.031 25 R CA -0.804 55.122 56.100 -0.291 0.000 0.904 25 R CB 1.909 32.138 30.300 -0.119 0.000 1.199 25 R HN 0.676 nan 8.270 nan 0.000 0.443 26 L N 5.084 126.067 121.223 -0.400 0.000 2.281 26 L HA 0.423 4.762 4.340 -0.001 0.000 0.285 26 L C -0.993 175.564 176.870 -0.522 0.000 1.074 26 L CA -0.446 54.012 54.840 -0.637 0.000 0.817 26 L CB 0.767 42.217 42.059 -1.014 0.000 1.168 26 L HN 0.647 nan 8.230 nan 0.000 0.434 27 Y N 2.705 122.720 120.300 -0.475 0.000 2.424 27 Y HA 0.268 4.817 4.550 -0.001 0.000 0.323 27 Y C -0.823 175.095 175.900 0.031 0.000 1.174 27 Y CA -0.585 57.453 58.100 -0.104 0.000 1.060 27 Y CB 1.964 40.390 38.460 -0.056 0.000 1.314 27 Y HN 0.466 nan 8.280 nan 0.000 0.439 28 S N 5.153 120.679 115.700 -0.290 0.000 2.454 28 S HA 0.288 4.758 4.470 -0.001 0.000 0.306 28 S C 0.631 175.002 174.600 -0.383 0.000 1.100 28 S CA -0.441 57.697 58.200 -0.103 0.000 1.087 28 S CB 0.984 64.271 63.200 0.144 0.000 1.019 28 S HN 0.847 nan 8.310 nan 0.000 0.480 29 K N 3.351 123.631 120.400 -0.199 0.000 2.365 29 K HA -0.000 4.319 4.320 -0.001 0.000 0.199 29 K C 0.284 176.613 176.600 -0.452 0.000 1.045 29 K CA 1.345 57.464 56.287 -0.279 0.000 0.962 29 K CB -0.281 32.004 32.500 -0.358 0.000 0.759 29 K HN 0.596 nan 8.250 nan 0.000 0.469 30 F N 0.886 120.810 119.950 -0.043 0.000 2.797 30 F HA 0.236 4.762 4.527 -0.001 0.000 0.302 30 F C 0.268 176.032 175.800 -0.059 0.000 1.130 30 F CA -0.323 57.656 58.000 -0.035 0.000 1.387 30 F CB 0.175 39.162 39.000 -0.022 0.000 1.107 30 F HN -0.080 nan 8.300 nan 0.000 0.577 31 L N -0.942 120.278 121.223 -0.005 0.000 2.333 31 L HA 0.410 4.749 4.340 -0.001 0.000 0.269 31 L C 0.560 177.383 176.870 -0.078 0.000 1.010 31 L CA -1.103 53.710 54.840 -0.045 0.000 0.818 31 L CB 1.626 43.630 42.059 -0.093 0.000 1.306 31 L HN -0.042 nan 8.230 nan 0.000 0.430 32 S N -0.443 115.237 115.700 -0.033 0.000 2.617 32 S HA 0.114 4.583 4.470 -0.001 0.000 0.259 32 S C 0.683 175.290 174.600 0.012 0.000 1.301 32 S CA -0.337 57.863 58.200 0.001 0.000 0.984 32 S CB 0.481 63.689 63.200 0.012 0.000 0.954 32 S HN 0.611 nan 8.310 nan 0.000 0.572 33 D N 1.312 121.763 120.400 0.084 0.000 2.133 33 D HA -0.049 4.590 4.640 -0.001 0.000 0.195 33 D C 2.439 178.789 176.300 0.082 0.000 0.997 33 D CA 2.061 56.144 54.000 0.139 0.000 0.840 33 D CB -0.775 40.103 40.800 0.130 0.000 0.947 33 D HN 0.887 nan 8.370 nan 0.000 0.452 34 E N 0.931 121.158 120.200 0.045 0.000 2.107 34 E HA -0.157 4.193 4.350 -0.001 0.000 0.191 34 E C 1.906 178.509 176.600 0.004 0.000 0.982 34 E CA 1.186 57.602 56.400 0.026 0.000 0.809 34 E CB -0.696 29.014 29.700 0.016 0.000 0.756 34 E HN 0.465 nan 8.360 nan 0.000 0.459 35 E N 0.282 120.474 120.200 -0.014 0.000 2.107 35 E HA -0.103 4.247 4.350 -0.001 0.000 0.191 35 E C 2.195 178.749 176.600 -0.077 0.000 0.982 35 E CA 0.710 57.080 56.400 -0.051 0.000 0.809 35 E CB -0.007 29.659 29.700 -0.058 0.000 0.756 35 E HN 0.351 nan 8.360 nan 0.000 0.459 36 N N 1.005 119.680 118.700 -0.042 0.000 2.069 36 N HA -0.161 4.579 4.740 -0.001 0.000 0.191 36 N C 1.887 177.465 175.510 0.114 0.000 1.031 36 N CA 0.786 53.856 53.050 0.034 0.000 0.852 36 N CB -0.221 38.285 38.487 0.033 0.000 1.018 36 N HN 0.098 nan 8.380 nan 0.000 0.423 37 L N 2.116 123.392 121.223 0.089 0.000 2.017 37 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 37 L C 2.226 179.113 176.870 0.029 0.000 1.073 37 L CA 1.790 56.677 54.840 0.079 0.000 0.745 37 L CB -0.742 41.353 42.059 0.060 0.000 0.894 37 L HN 0.045 nan 8.230 nan 0.000 0.432 38 K N -1.187 119.205 120.400 -0.014 0.000 2.063 38 K HA -0.215 4.104 4.320 -0.001 0.000 0.208 38 K C 2.107 178.653 176.600 -0.091 0.000 1.048 38 K CA 1.840 58.101 56.287 -0.043 0.000 0.928 38 K CB -0.230 32.239 32.500 -0.051 0.000 0.713 38 K HN 0.299 nan 8.250 nan 0.000 0.442 39 L N -0.316 120.796 121.223 -0.185 0.000 2.068 39 L HA 0.010 4.350 4.340 -0.001 0.000 0.204 39 L C 1.490 178.153 176.870 -0.345 0.000 1.076 39 L CA 1.649 56.267 54.840 -0.370 0.000 0.753 39 L CB -0.190 41.459 42.059 -0.683 0.000 0.910 39 L HN 0.065 nan 8.230 nan 0.000 0.439 40 F N -0.291 119.655 119.950 -0.006 0.000 2.746 40 F HA 0.453 4.980 4.527 -0.000 0.000 0.297 40 F C 1.878 177.672 175.800 -0.010 0.000 1.113 40 F CA 0.143 58.143 58.000 -0.000 0.000 1.367 40 F CB -0.882 38.123 39.000 0.009 0.000 1.111 40 F HN 0.214 nan 8.300 nan 0.000 0.590 41 G N 1.176 110.056 108.800 0.132 0.000 2.651 41 G HA2 -0.439 3.521 3.960 -0.001 0.000 0.315 41 G HA3 -0.439 3.521 3.960 -0.001 0.000 0.315 41 G C 1.399 176.333 174.900 0.057 0.000 1.258 41 G CA 0.807 45.948 45.100 0.069 0.000 1.002 41 G HN 0.299 nan 8.290 nan 0.000 0.551 42 K N -0.577 119.827 120.400 0.007 0.000 2.209 42 K HA 0.004 4.324 4.320 -0.001 0.000 0.204 42 K C 2.600 179.138 176.600 -0.104 0.000 1.048 42 K CA 1.307 57.568 56.287 -0.044 0.000 0.940 42 K CB -0.347 32.111 32.500 -0.070 0.000 0.729 42 K HN 0.465 nan 8.250 nan 0.000 0.451 43 C N 1.186 120.427 119.300 -0.099 0.000 2.430 43 C HA -0.052 4.408 4.460 -0.001 0.000 0.288 43 C C 1.953 176.930 174.990 -0.023 0.000 1.448 43 C CA 0.398 59.325 59.018 -0.151 0.000 1.784 43 C CB -1.315 26.411 27.740 -0.024 0.000 1.776 43 C HN 0.514 nan 8.230 nan 0.000 0.547 44 N N 1.626 120.355 118.700 0.050 0.000 2.398 44 N HA -0.043 4.697 4.740 -0.001 0.000 0.188 44 N C 0.174 175.723 175.510 0.064 0.000 1.122 44 N CA -0.052 53.051 53.050 0.087 0.000 0.866 44 N CB -0.296 38.307 38.487 0.194 0.000 0.970 44 N HN 0.481 nan 8.380 nan 0.000 0.462 45 N N 1.966 120.688 118.700 0.036 0.000 2.223 45 N HA -0.062 4.677 4.740 -0.001 0.000 0.271 45 N C -1.723 173.802 175.510 0.024 0.000 1.315 45 N CA -0.851 52.216 53.050 0.028 0.000 0.835 45 N CB 1.028 39.528 38.487 0.022 0.000 1.066 45 N HN 0.081 nan 8.380 nan 0.000 0.486 46 P HA -0.127 nan 4.420 nan 0.000 0.216 46 P C 0.097 177.383 177.300 -0.023 0.000 1.150 46 P CA 1.259 64.352 63.100 -0.011 0.000 0.837 46 P CB 0.202 31.894 31.700 -0.013 0.000 0.786 47 N N -0.951 117.743 118.700 -0.010 0.000 2.322 47 N HA 0.162 4.902 4.740 -0.001 0.000 0.194 47 N C 1.011 176.516 175.510 -0.009 0.000 1.126 47 N CA 0.914 53.955 53.050 -0.014 0.000 0.845 47 N CB 0.228 38.710 38.487 -0.009 0.000 0.976 47 N HN 0.110 nan 8.380 nan 0.000 0.475 48 G N 0.867 109.669 108.800 0.004 0.000 2.728 48 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.294 48 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.294 48 G C -0.766 174.180 174.900 0.077 0.000 1.342 48 G CA -0.191 44.912 45.100 0.004 0.000 0.866 48 G HN 0.527 nan 8.290 nan 0.000 0.534 49 H N -1.561 117.470 119.070 -0.065 0.000 2.984 49 H HA 0.847 5.403 4.556 -0.001 0.000 0.277 49 H C 0.208 175.467 175.328 -0.116 0.000 1.502 49 H CA -0.088 55.902 56.048 -0.097 0.000 1.195 49 H CB 1.343 31.034 29.762 -0.119 0.000 1.866 49 H HN 2.144 nan 8.280 nan 0.000 0.594 50 G N -0.766 107.859 108.800 -0.291 0.000 2.687 50 G HA2 0.511 4.471 3.960 -0.001 0.000 0.291 50 G HA3 0.511 4.471 3.960 -0.001 0.000 0.291 50 G C -1.972 172.489 174.900 -0.732 0.000 1.420 50 G CA -0.668 44.162 45.100 -0.450 0.000 0.796 50 G HN 0.771 nan 8.290 nan 0.000 0.485 51 H N -0.112 118.837 119.070 -0.203 0.000 3.046 51 H HA 0.305 4.860 4.556 -0.001 0.000 0.363 51 H C -0.848 174.268 175.328 -0.353 0.000 1.203 51 H CA -0.839 54.980 56.048 -0.381 0.000 1.169 51 H CB 2.014 31.238 29.762 -0.897 0.000 1.851 51 H HN 0.362 nan 8.280 nan 0.000 0.546 52 N N 2.493 121.088 118.700 -0.175 0.000 2.555 52 N HA 0.069 4.808 4.740 -0.001 0.000 0.244 52 N C -0.551 174.777 175.510 -0.304 0.000 1.114 52 N CA 0.011 52.944 53.050 -0.195 0.000 0.963 52 N CB -0.061 38.352 38.487 -0.123 0.000 1.276 52 N HN 0.331 nan 8.380 nan 0.000 0.510 53 Y N 1.054 121.055 120.300 -0.498 0.000 2.425 53 Y HA 0.085 4.634 4.550 -0.001 0.000 0.331 53 Y C 1.150 176.808 175.900 -0.403 0.000 1.157 53 Y CA 0.269 58.019 58.100 -0.584 0.000 1.372 53 Y CB 0.938 38.675 38.460 -1.205 0.000 1.253 53 Y HN 0.046 nan 8.280 nan 0.000 0.536 54 K N 2.519 122.911 120.400 -0.015 0.000 2.221 54 K HA 0.664 4.984 4.320 -0.001 0.000 0.258 54 K C -1.459 175.274 176.600 0.221 0.000 0.944 54 K CA -0.869 55.443 56.287 0.042 0.000 0.823 54 K CB 2.097 34.529 32.500 -0.112 0.000 1.113 54 K HN 0.311 nan 8.250 nan 0.000 0.431 55 V N 2.902 122.954 119.914 0.229 0.000 2.487 55 V HA 0.307 4.427 4.120 -0.001 0.000 0.298 55 V C -0.561 175.665 176.094 0.221 0.000 1.028 55 V CA -0.999 61.464 62.300 0.272 0.000 0.860 55 V CB 1.824 33.828 31.823 0.302 0.000 0.991 55 V HN 0.448 nan 8.190 nan 0.000 0.427 56 V N 5.453 125.506 119.914 0.231 0.000 2.357 56 V HA 0.453 4.572 4.120 -0.001 0.000 0.284 56 V C -0.155 176.034 176.094 0.159 0.000 1.018 56 V CA -0.584 61.828 62.300 0.187 0.000 0.841 56 V CB 1.774 33.725 31.823 0.212 0.000 0.991 56 V HN 0.612 nan 8.190 nan 0.000 0.437 57 V N 4.373 124.364 119.914 0.129 0.000 2.370 57 V HA 0.472 4.591 4.120 -0.001 0.000 0.283 57 V C 0.289 176.438 176.094 0.093 0.000 1.023 57 V CA -0.149 62.212 62.300 0.102 0.000 0.857 57 V CB 1.924 33.790 31.823 0.073 0.000 0.985 57 V HN 0.945 nan 8.190 nan 0.000 0.443 58 T N 4.889 119.504 114.554 0.101 0.000 2.779 58 T HA 0.615 4.964 4.350 -0.001 0.000 0.280 58 T C -0.227 174.525 174.700 0.088 0.000 0.987 58 T CA -0.433 61.741 62.100 0.123 0.000 0.966 58 T CB 1.592 70.588 68.868 0.213 0.000 0.933 58 T HN 0.649 nan 8.240 nan 0.000 0.442 59 V N 1.180 121.131 119.914 0.062 0.000 2.994 59 V HA 0.837 4.957 4.120 -0.001 0.000 0.318 59 V C -0.579 175.565 176.094 0.084 0.000 1.085 59 V CA -1.028 61.288 62.300 0.027 0.000 0.998 59 V CB 1.627 33.464 31.823 0.023 0.000 1.063 59 V HN 1.123 nan 8.190 nan 0.000 0.447 60 H N 0.098 119.176 119.070 0.013 0.000 2.985 60 H HA 0.971 5.526 4.556 -0.001 0.000 0.360 60 H C -0.261 175.045 175.328 -0.036 0.000 1.221 60 H CA -0.670 55.347 56.048 -0.051 0.000 1.121 60 H CB 2.312 31.973 29.762 -0.169 0.000 1.854 60 H HN 1.392 nan 8.280 nan 0.000 0.551 61 G N -0.556 108.258 108.800 0.022 0.000 2.343 61 G HA2 0.369 4.329 3.960 -0.001 0.000 0.289 61 G HA3 0.369 4.329 3.960 -0.001 0.000 0.289 61 G C -1.346 173.520 174.900 -0.057 0.000 1.295 61 G CA -0.366 44.700 45.100 -0.057 0.000 0.869 61 G HN 0.916 nan 8.290 nan 0.000 0.522 62 E N -0.527 119.644 120.200 -0.049 0.000 2.373 62 E HA 0.572 4.922 4.350 -0.001 0.000 0.267 62 E C 0.531 177.119 176.600 -0.019 0.000 1.032 62 E CA -0.374 56.002 56.400 -0.039 0.000 0.889 62 E CB 0.586 30.265 29.700 -0.034 0.000 0.984 62 E HN 0.720 nan 8.360 nan 0.000 0.425 63 I N 2.740 123.300 120.570 -0.017 0.000 2.494 63 I HA 0.014 4.183 4.170 -0.001 0.000 0.289 63 I C 0.409 176.522 176.117 -0.007 0.000 1.106 63 I CA -0.301 60.994 61.300 -0.008 0.000 1.369 63 I CB 0.796 38.791 38.000 -0.008 0.000 1.410 63 I HN 0.582 nan 8.210 nan 0.000 0.523 64 D N 10.576 130.975 120.400 -0.002 0.000 2.412 64 D HA 0.028 4.667 4.640 -0.001 0.000 0.257 64 D C -1.414 174.885 176.300 -0.002 0.000 1.217 64 D CA -1.856 52.143 54.000 -0.002 0.000 0.897 64 D CB 1.161 41.963 40.800 0.002 0.000 1.132 64 D HN 0.300 nan 8.370 nan 0.000 0.493 65 P HA 0.019 nan 4.420 nan 0.000 0.242 65 P C 0.403 177.701 177.300 -0.002 0.000 1.197 65 P CA 0.274 63.371 63.100 -0.004 0.000 0.765 65 P CB 0.421 32.118 31.700 -0.005 0.000 0.936 66 A N 0.426 123.245 122.820 -0.001 0.000 1.942 66 A HA 0.032 4.352 4.320 -0.001 0.000 0.209 66 A C 2.096 179.680 177.584 -0.000 0.000 1.214 66 A CA 1.654 53.691 52.037 -0.001 0.000 0.686 66 A CB -1.055 17.944 19.000 -0.001 0.000 0.871 66 A HN 0.303 nan 8.150 nan 0.000 0.460 67 T N -5.082 109.472 114.554 0.001 0.000 3.014 67 T HA 0.398 4.747 4.350 -0.001 0.000 0.250 67 T C 1.453 176.154 174.700 0.002 0.000 1.060 67 T CA 1.210 63.311 62.100 0.002 0.000 1.040 67 T CB 0.246 69.116 68.868 0.003 0.000 0.971 67 T HN 1.675 nan 8.240 nan 0.000 0.497 68 G N 1.539 110.340 108.800 0.002 0.000 2.175 68 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.265 68 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.265 68 G C -0.040 174.862 174.900 0.004 0.000 0.979 68 G CA 0.726 45.828 45.100 0.002 0.000 0.663 68 G HN 0.601 nan 8.290 nan 0.000 0.533 69 M N -0.984 118.620 119.600 0.006 0.000 2.644 69 M HA 0.532 5.011 4.480 -0.001 0.000 0.316 69 M C 1.551 177.859 176.300 0.013 0.000 1.200 69 M CA -0.862 54.444 55.300 0.011 0.000 0.944 69 M CB 2.095 34.703 32.600 0.013 0.000 1.691 69 M HN -0.126 nan 8.290 nan 0.000 0.471 70 V N 0.877 120.802 119.914 0.018 0.000 2.379 70 V HA 0.075 4.194 4.120 -0.001 0.000 0.243 70 V C 0.445 176.558 176.094 0.032 0.000 1.035 70 V CA 1.171 63.485 62.300 0.023 0.000 1.035 70 V CB 0.048 31.889 31.823 0.030 0.000 0.673 70 V HN 0.880 nan 8.190 nan 0.000 0.457 71 M N -1.830 117.793 119.600 0.039 0.000 2.622 71 M HA 0.541 5.020 4.480 -0.001 0.000 0.276 71 M C -0.339 175.984 176.300 0.038 0.000 1.265 71 M CA -0.308 55.020 55.300 0.046 0.000 0.850 71 M CB 1.386 34.029 32.600 0.072 0.000 1.720 71 M HN 0.009 nan 8.290 nan 0.000 0.465 72 N N 0.781 119.502 118.700 0.035 0.000 2.374 72 N HA 0.349 5.089 4.740 -0.001 0.000 0.269 72 N C 0.451 175.965 175.510 0.007 0.000 1.310 72 N CA 0.167 53.224 53.050 0.013 0.000 0.877 72 N CB -0.054 38.433 38.487 0.000 0.000 1.096 72 N HN 0.531 nan 8.380 nan 0.000 0.484 73 L N 1.163 122.386 121.223 0.000 0.000 2.131 73 L HA 0.039 4.378 4.340 -0.001 0.000 0.206 73 L C 3.243 180.094 176.870 -0.031 0.000 1.087 73 L CA 1.560 56.400 54.840 -0.001 0.000 0.767 73 L CB -1.586 40.477 42.059 0.007 0.000 0.917 73 L HN 1.002 nan 8.230 nan 0.000 0.441 74 A N -0.077 122.715 122.820 -0.046 0.000 1.958 74 A HA -0.344 3.976 4.320 -0.001 0.000 0.221 74 A C 2.160 179.655 177.584 -0.148 0.000 1.178 74 A CA 2.561 54.553 52.037 -0.076 0.000 0.642 74 A CB -1.230 17.730 19.000 -0.067 0.000 0.816 74 A HN 0.647 nan 8.150 nan 0.000 0.453 75 D N -0.596 119.694 120.400 -0.182 0.000 2.103 75 D HA 0.030 4.669 4.640 -0.001 0.000 0.199 75 D C 1.971 177.980 176.300 -0.485 0.000 0.978 75 D CA 1.445 55.188 54.000 -0.427 0.000 0.829 75 D CB -0.491 40.141 40.800 -0.280 0.000 0.981 75 D HN 0.395 nan 8.370 nan 0.000 0.464 76 L N 0.438 121.618 121.223 -0.072 0.000 2.083 76 L HA -0.063 4.277 4.340 -0.001 0.000 0.209 76 L C 2.636 179.525 176.870 0.033 0.000 1.083 76 L CA 2.163 57.073 54.840 0.118 0.000 0.752 76 L CB -0.400 41.729 42.059 0.116 0.000 0.899 76 L HN 0.155 nan 8.230 nan 0.000 0.433 77 K N 0.010 120.391 120.400 -0.032 0.000 2.002 77 K HA -0.156 4.164 4.320 -0.001 0.000 0.209 77 K C 2.587 179.157 176.600 -0.050 0.000 1.048 77 K CA 1.765 58.037 56.287 -0.024 0.000 0.930 77 K CB -1.323 31.158 32.500 -0.031 0.000 0.714 77 K HN 0.681 nan 8.250 nan 0.000 0.438 78 K N 0.068 120.384 120.400 -0.139 0.000 2.103 78 K HA -0.158 4.162 4.320 -0.001 0.000 0.207 78 K C 2.186 178.729 176.600 -0.095 0.000 1.048 78 K CA 2.110 58.304 56.287 -0.155 0.000 0.930 78 K CB -1.120 31.231 32.500 -0.249 0.000 0.716 78 K HN 0.500 nan 8.250 nan 0.000 0.444 79 Y N 0.343 120.627 120.300 -0.027 0.000 2.200 79 Y HA 0.000 4.550 4.550 -0.001 0.000 0.290 79 Y C 2.523 178.397 175.900 -0.044 0.000 1.137 79 Y CA 1.383 59.458 58.100 -0.042 0.000 1.163 79 Y CB -0.402 38.027 38.460 -0.053 0.000 0.988 79 Y HN 0.141 nan 8.280 nan 0.000 0.518 80 M N -0.731 118.945 119.600 0.125 0.000 2.200 80 M HA -0.155 4.325 4.480 -0.001 0.000 0.265 80 M C 2.127 178.452 176.300 0.041 0.000 1.066 80 M CA 1.647 56.989 55.300 0.070 0.000 1.127 80 M CB -0.231 32.413 32.600 0.072 0.000 1.379 80 M HN 0.102 nan 8.290 nan 0.000 0.420 81 E N 1.044 121.263 120.200 0.031 0.000 2.085 81 E HA -0.243 4.107 4.350 -0.001 0.000 0.194 81 E C 1.748 178.354 176.600 0.010 0.000 0.994 81 E CA 1.680 58.091 56.400 0.018 0.000 0.801 81 E CB -0.035 29.668 29.700 0.006 0.000 0.743 81 E HN 0.507 nan 8.360 nan 0.000 0.453 82 E N -1.149 119.062 120.200 0.017 0.000 2.112 82 E HA -0.062 4.288 4.350 -0.001 0.000 0.190 82 E C 1.666 178.261 176.600 -0.008 0.000 0.979 82 E CA 0.861 57.268 56.400 0.012 0.000 0.814 82 E CB -0.122 29.598 29.700 0.034 0.000 0.762 82 E HN 0.328 nan 8.360 nan 0.000 0.460 83 A N -0.246 122.565 122.820 -0.015 0.000 2.147 83 A HA 0.151 4.470 4.320 -0.001 0.000 0.211 83 A C 1.653 179.192 177.584 -0.075 0.000 1.160 83 A CA 0.397 52.393 52.037 -0.069 0.000 0.781 83 A CB 0.166 19.113 19.000 -0.088 0.000 0.842 83 A HN 0.260 nan 8.150 nan 0.000 0.475 84 I N -2.498 118.038 120.570 -0.056 0.000 3.669 84 I HA 0.049 4.219 4.170 -0.001 0.000 0.255 84 I C 2.093 178.104 176.117 -0.176 0.000 1.144 84 I CA 0.078 61.308 61.300 -0.116 0.000 1.447 84 I CB -0.218 37.750 38.000 -0.054 0.000 1.622 84 I HN 0.027 nan 8.210 nan 0.000 0.435 85 M N 0.882 120.438 119.600 -0.072 0.000 2.067 85 M HA -0.165 4.315 4.480 -0.001 0.000 0.260 85 M C 2.283 178.563 176.300 -0.034 0.000 1.069 85 M CA 1.953 57.230 55.300 -0.037 0.000 1.117 85 M CB -1.281 31.340 32.600 0.034 0.000 1.334 85 M HN 0.257 nan 8.290 nan 0.000 0.407 86 Q N -0.151 119.639 119.800 -0.016 0.000 2.045 86 Q HA -0.167 4.173 4.340 -0.001 0.000 0.206 86 Q C -0.446 175.549 176.000 -0.008 0.000 0.991 86 Q CA 1.854 57.655 55.803 -0.003 0.000 0.851 86 Q CB -1.175 27.564 28.738 0.002 0.000 0.911 86 Q HN 0.436 nan 8.270 nan 0.000 0.418 87 P HA -0.066 nan 4.420 nan 0.000 0.224 87 P C 0.932 178.201 177.300 -0.052 0.000 1.157 87 P CA 1.171 64.274 63.100 0.005 0.000 0.799 87 P CB 0.199 31.951 31.700 0.086 0.000 0.809 88 L N -1.417 119.704 121.223 -0.170 0.000 2.609 88 L HA 0.254 4.593 4.340 -0.001 0.000 0.230 88 L C 0.792 177.557 176.870 -0.175 0.000 1.064 88 L CA -0.143 54.503 54.840 -0.323 0.000 0.873 88 L CB -0.273 41.263 42.059 -0.872 0.000 1.139 88 L HN -0.114 nan 8.230 nan 0.000 0.490 89 D N -0.115 120.244 120.400 -0.069 0.000 2.390 89 D HA 0.077 4.716 4.640 -0.001 0.000 0.249 89 D C 0.022 176.468 176.300 0.242 0.000 1.144 89 D CA 0.130 54.231 54.000 0.168 0.000 0.880 89 D CB 0.251 41.186 40.800 0.225 0.000 1.182 89 D HN 0.143 nan 8.370 nan 0.000 0.451 90 H N 1.264 120.416 119.070 0.137 0.000 2.770 90 H HA -0.149 4.406 4.556 -0.001 0.000 0.309 90 H C -0.598 174.767 175.328 0.061 0.000 1.206 90 H CA 0.948 57.049 56.048 0.089 0.000 1.147 90 H CB -0.666 29.134 29.762 0.064 0.000 1.422 90 H HN 0.229 nan 8.280 nan 0.000 0.420 91 K N 0.565 121.032 120.400 0.112 0.000 2.395 91 K HA 0.387 4.706 4.320 -0.001 0.000 0.247 91 K C 0.093 176.718 176.600 0.041 0.000 0.973 91 K CA -1.068 55.259 56.287 0.067 0.000 0.828 91 K CB 1.561 34.083 32.500 0.037 0.000 1.272 91 K HN 0.137 nan 8.250 nan 0.000 0.439 92 N N 2.552 121.267 118.700 0.026 0.000 2.414 92 N HA 0.136 4.876 4.740 -0.001 0.000 0.256 92 N C 0.919 176.426 175.510 -0.005 0.000 1.029 92 N CA -0.034 53.021 53.050 0.008 0.000 0.948 92 N CB 0.593 39.084 38.487 0.007 0.000 1.102 92 N HN 0.508 nan 8.380 nan 0.000 0.496 93 L N 2.133 123.330 121.223 -0.043 0.000 2.046 93 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 93 L C 1.263 178.128 176.870 -0.007 0.000 1.077 93 L CA 1.143 55.917 54.840 -0.110 0.000 0.747 93 L CB -0.147 41.689 42.059 -0.371 0.000 0.896 93 L HN 0.519 nan 8.230 nan 0.000 0.432 94 D N -0.474 119.921 120.400 -0.008 0.000 2.277 94 D HA -0.092 4.548 4.640 -0.001 0.000 0.208 94 D C 2.097 178.424 176.300 0.045 0.000 0.962 94 D CA 1.172 55.199 54.000 0.044 0.000 0.865 94 D CB 0.211 41.014 40.800 0.006 0.000 0.939 94 D HN 0.469 nan 8.370 nan 0.000 0.510 95 M N -0.232 119.384 119.600 0.026 0.000 2.571 95 M HA 0.058 4.538 4.480 -0.001 0.000 0.259 95 M C 0.752 177.069 176.300 0.029 0.000 1.205 95 M CA 0.405 55.717 55.300 0.019 0.000 1.138 95 M CB 0.724 33.326 32.600 0.004 0.000 1.329 95 M HN -0.254 nan 8.290 nan 0.000 0.503 96 D N 0.282 120.703 120.400 0.035 0.000 2.392 96 D HA 0.136 4.775 4.640 -0.001 0.000 0.206 96 D C 0.151 176.480 176.300 0.049 0.000 1.046 96 D CA 0.627 54.649 54.000 0.036 0.000 0.865 96 D CB 1.249 42.067 40.800 0.030 0.000 0.969 96 D HN 0.089 nan 8.370 nan 0.000 0.509 97 V N 2.823 122.782 119.914 0.076 0.000 2.293 97 V HA 0.153 4.272 4.120 -0.001 0.000 0.275 97 V C -1.600 174.561 176.094 0.111 0.000 1.021 97 V CA -1.314 61.043 62.300 0.094 0.000 0.815 97 V CB 1.787 33.682 31.823 0.119 0.000 1.025 97 V HN -0.180 nan 8.190 nan 0.000 0.448 98 P HA -0.237 nan 4.420 nan 0.000 0.217 98 P C 1.514 178.842 177.300 0.045 0.000 1.151 98 P CA 1.454 64.592 63.100 0.064 0.000 0.849 98 P CB 0.096 31.833 31.700 0.062 0.000 0.787 99 Y N -0.762 119.468 120.300 -0.117 0.000 2.193 99 Y HA -0.209 4.341 4.550 -0.001 0.000 0.285 99 Y C 1.543 177.210 175.900 -0.387 0.000 1.166 99 Y CA 1.508 59.452 58.100 -0.261 0.000 1.181 99 Y CB -0.734 37.499 38.460 -0.378 0.000 0.976 99 Y HN -0.152 nan 8.280 nan 0.000 0.520 100 F N -0.516 119.435 119.950 0.002 0.000 2.773 100 F HA 0.224 4.750 4.527 -0.001 0.000 0.304 100 F C 2.117 177.881 175.800 -0.061 0.000 1.129 100 F CA 0.308 58.272 58.000 -0.060 0.000 1.378 100 F CB -0.785 38.204 39.000 -0.018 0.000 1.095 100 F HN 0.132 nan 8.300 nan 0.000 0.565 101 A N -0.161 122.683 122.820 0.040 0.000 1.908 101 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 101 A C 1.218 178.802 177.584 0.001 0.000 1.181 101 A CA 2.197 54.246 52.037 0.020 0.000 0.627 101 A CB -0.505 18.493 19.000 -0.004 0.000 0.818 101 A HN 0.303 nan 8.150 nan 0.000 0.445 102 D N -1.903 118.467 120.400 -0.051 0.000 2.599 102 D HA 0.374 5.013 4.640 -0.001 0.000 0.249 102 D C -1.040 175.236 176.300 -0.040 0.000 1.313 102 D CA 0.074 54.049 54.000 -0.041 0.000 0.815 102 D CB 1.136 41.904 40.800 -0.053 0.000 1.077 102 D HN 0.070 nan 8.370 nan 0.000 0.492 103 V N 1.023 120.912 119.914 -0.041 0.000 2.638 103 V HA 0.324 4.443 4.120 -0.001 0.000 0.306 103 V C 0.192 176.416 176.094 0.217 0.000 1.052 103 V CA -1.076 61.229 62.300 0.008 0.000 0.885 103 V CB 2.233 33.889 31.823 -0.278 0.000 0.999 103 V HN -0.187 nan 8.190 nan 0.000 0.424 104 V N 3.833 123.868 119.914 0.203 0.000 2.529 104 V HA 0.071 4.190 4.120 -0.001 0.000 0.292 104 V C 1.223 177.451 176.094 0.224 0.000 1.028 104 V CA 0.374 62.778 62.300 0.172 0.000 1.074 104 V CB 1.359 33.273 31.823 0.152 0.000 0.958 104 V HN 1.090 nan 8.190 nan 0.000 0.481 105 S N 2.170 117.929 115.700 0.098 0.000 3.122 105 S HA 0.082 4.551 4.470 -0.001 0.000 0.249 105 S C 0.671 175.325 174.600 0.090 0.000 1.334 105 S CA -0.256 57.893 58.200 -0.085 0.000 1.251 105 S CB -1.038 61.953 63.200 -0.349 0.000 1.034 105 S HN 0.964 nan 8.310 nan 0.000 0.478 106 T N -1.371 113.266 114.554 0.137 0.000 2.802 106 T HA 0.136 4.486 4.350 -0.001 0.000 0.305 106 T C 1.389 176.182 174.700 0.156 0.000 1.053 106 T CA -0.056 62.146 62.100 0.169 0.000 1.058 106 T CB 0.289 69.259 68.868 0.170 0.000 0.988 106 T HN 0.274 nan 8.240 nan 0.000 0.539 107 T N 1.244 115.892 114.554 0.158 0.000 2.788 107 T HA -0.098 4.251 4.350 -0.001 0.000 0.268 107 T C 1.808 176.580 174.700 0.120 0.000 1.044 107 T CA 1.697 63.883 62.100 0.143 0.000 1.139 107 T CB -0.417 68.522 68.868 0.118 0.000 0.867 107 T HN 0.758 nan 8.240 nan 0.000 0.454 108 E N 1.494 121.755 120.200 0.101 0.000 2.070 108 E HA -0.136 4.214 4.350 -0.001 0.000 0.197 108 E C 2.246 178.885 176.600 0.065 0.000 1.004 108 E CA 1.196 57.635 56.400 0.065 0.000 0.805 108 E CB -0.194 29.539 29.700 0.055 0.000 0.744 108 E HN 0.319 nan 8.360 nan 0.000 0.451 109 N N -0.291 118.499 118.700 0.151 0.000 2.354 109 N HA -0.057 4.683 4.740 -0.001 0.000 0.179 109 N C 1.660 177.399 175.510 0.381 0.000 1.021 109 N CA 0.479 53.680 53.050 0.252 0.000 0.887 109 N CB 0.070 38.781 38.487 0.372 0.000 0.974 109 N HN 0.017 nan 8.380 nan 0.000 0.437 110 V N 1.380 121.481 119.914 0.311 0.000 2.358 110 V HA -0.153 3.967 4.120 -0.001 0.000 0.246 110 V C 2.385 178.635 176.094 0.260 0.000 1.047 110 V CA 1.721 64.204 62.300 0.304 0.000 1.035 110 V CB -0.824 31.029 31.823 0.050 0.000 0.658 110 V HN 0.253 nan 8.190 nan 0.000 0.452 111 A N -0.229 122.692 122.820 0.170 0.000 1.902 111 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 111 A C 2.375 180.022 177.584 0.106 0.000 1.181 111 A CA 2.046 54.177 52.037 0.156 0.000 0.623 111 A CB -0.625 18.455 19.000 0.132 0.000 0.818 111 A HN 0.340 nan 8.150 nan 0.000 0.443 112 V N -1.342 118.516 119.914 -0.094 0.000 2.358 112 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 112 V C 2.355 178.444 176.094 -0.009 0.000 1.047 112 V CA 1.995 64.127 62.300 -0.279 0.000 1.035 112 V CB -1.071 30.488 31.823 -0.439 0.000 0.658 112 V HN 0.733 nan 8.190 nan 0.000 0.452 113 Y N 0.687 120.926 120.300 -0.103 0.000 2.165 113 Y HA -0.250 4.299 4.550 -0.001 0.000 0.286 113 Y C 2.227 178.034 175.900 -0.155 0.000 1.155 113 Y CA 1.831 59.745 58.100 -0.310 0.000 1.164 113 Y CB -0.231 38.011 38.460 -0.363 0.000 0.978 113 Y HN 0.187 nan 8.280 nan 0.000 0.513 114 I N -0.743 119.804 120.570 -0.038 0.000 2.179 114 I HA -0.322 3.847 4.170 -0.001 0.000 0.242 114 I C 2.517 178.610 176.117 -0.039 0.000 1.088 114 I CA 1.422 62.684 61.300 -0.063 0.000 1.357 114 I CB -0.718 37.354 38.000 0.120 0.000 1.051 114 I HN 0.519 nan 8.210 nan 0.000 0.409 115 W N 2.664 123.928 121.300 -0.060 0.000 2.318 115 W HA -0.261 4.399 4.660 -0.000 0.000 0.313 115 W C 1.959 178.426 176.519 -0.087 0.000 1.221 115 W CA 1.950 59.296 57.345 0.002 0.000 1.266 115 W CB -0.434 29.161 29.460 0.225 0.000 1.150 115 W HN 0.224 nan 8.180 nan 0.000 0.496 116 D N 0.082 120.558 120.400 0.126 0.000 2.144 116 D HA -0.182 4.458 4.640 -0.001 0.000 0.200 116 D C 1.706 177.867 176.300 -0.232 0.000 0.978 116 D CA 1.324 55.308 54.000 -0.027 0.000 0.833 116 D CB -0.759 39.992 40.800 -0.083 0.000 0.961 116 D HN 0.137 nan 8.370 nan 0.000 0.470 117 N N 0.238 118.708 118.700 -0.383 0.000 2.188 117 N HA -0.044 4.695 4.740 -0.001 0.000 0.184 117 N C 1.961 177.307 175.510 -0.273 0.000 1.018 117 N CA 0.363 53.186 53.050 -0.380 0.000 0.858 117 N CB -0.301 37.878 38.487 -0.513 0.000 0.989 117 N HN 0.206 nan 8.380 nan 0.000 0.426 118 L N 0.643 121.696 121.223 -0.283 0.000 2.093 118 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 118 L C 2.035 178.688 176.870 -0.361 0.000 1.085 118 L CA 0.891 55.549 54.840 -0.303 0.000 0.755 118 L CB -0.286 41.577 42.059 -0.326 0.000 0.904 118 L HN 0.147 nan 8.230 nan 0.000 0.435 119 Q N 0.196 119.766 119.800 -0.382 0.000 2.364 119 Q HA -0.170 4.169 4.340 -0.001 0.000 0.207 119 Q C 1.965 177.835 176.000 -0.217 0.000 0.970 119 Q CA 1.037 56.646 55.803 -0.324 0.000 0.888 119 Q CB -0.078 28.504 28.738 -0.260 0.000 0.951 119 Q HN 0.491 nan 8.270 nan 0.000 0.469 120 K N 0.029 120.312 120.400 -0.195 0.000 2.288 120 K HA -0.069 4.251 4.320 -0.001 0.000 0.201 120 K C 2.004 178.514 176.600 -0.150 0.000 1.048 120 K CA 1.137 57.338 56.287 -0.143 0.000 0.956 120 K CB 0.341 32.769 32.500 -0.121 0.000 0.746 120 K HN 0.170 nan 8.250 nan 0.000 0.461 121 V N -2.823 116.958 119.914 -0.221 0.000 3.250 121 V HA 0.212 4.332 4.120 -0.001 0.000 0.240 121 V C 0.661 176.449 176.094 -0.510 0.000 1.275 121 V CA -0.383 61.762 62.300 -0.258 0.000 1.206 121 V CB -0.222 31.514 31.823 -0.145 0.000 0.976 121 V HN -0.044 nan 8.190 nan 0.000 0.467 122 L N 2.673 123.536 121.223 -0.600 0.000 2.461 122 L HA 0.349 4.688 4.340 -0.001 0.000 0.272 122 L C -1.948 174.713 176.870 -0.349 0.000 1.197 122 L CA -1.452 53.008 54.840 -0.632 0.000 0.836 122 L CB -0.023 41.735 42.059 -0.502 0.000 1.105 122 L HN 0.160 nan 8.230 nan 0.000 0.477 123 P HA 0.005 nan 4.420 nan 0.000 0.269 123 P C -0.522 176.707 177.300 -0.119 0.000 1.217 123 P CA -0.392 62.628 63.100 -0.133 0.000 0.783 123 P CB 0.338 31.994 31.700 -0.074 0.000 0.898 124 V N 1.589 121.458 119.914 -0.074 0.000 2.673 124 V HA 0.266 4.385 4.120 -0.001 0.000 0.303 124 V C 1.734 177.818 176.094 -0.016 0.000 1.046 124 V CA 1.707 63.978 62.300 -0.050 0.000 1.126 124 V CB -0.318 31.491 31.823 -0.023 0.000 0.934 124 V HN 1.043 nan 8.190 nan 0.000 0.487 125 G N 3.471 112.274 108.800 0.005 0.000 2.179 125 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.260 125 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.260 125 G C 0.591 175.577 174.900 0.144 0.000 0.977 125 G CA 0.429 45.580 45.100 0.084 0.000 0.641 125 G HN 0.654 nan 8.290 nan 0.000 0.533 126 V N 0.055 119.989 119.914 0.034 0.000 2.725 126 V HA 0.309 4.429 4.120 -0.001 0.000 0.247 126 V C 1.427 177.479 176.094 -0.069 0.000 1.058 126 V CA 1.091 63.426 62.300 0.058 0.000 1.080 126 V CB 0.039 31.855 31.823 -0.013 0.000 0.713 126 V HN 0.417 nan 8.190 nan 0.000 0.465 127 L N -0.500 120.593 121.223 -0.217 0.000 2.410 127 L HA 0.125 4.464 4.340 -0.001 0.000 0.273 127 L C 0.504 177.203 176.870 -0.285 0.000 1.144 127 L CA 0.565 55.190 54.840 -0.358 0.000 0.863 127 L CB 0.478 42.094 42.059 -0.739 0.000 1.140 127 L HN 0.318 nan 8.230 nan 0.000 0.463 128 Y N 5.020 125.114 120.300 -0.343 0.000 2.539 128 Y HA 0.364 4.914 4.550 -0.001 0.000 0.284 128 Y C 0.426 176.391 175.900 0.108 0.000 1.134 128 Y CA 0.298 58.231 58.100 -0.277 0.000 1.251 128 Y CB 0.432 38.618 38.460 -0.457 0.000 1.260 128 Y HN 0.616 nan 8.280 nan 0.000 0.528 129 K N 0.528 120.953 120.400 0.043 0.000 2.557 129 K HA 0.545 4.865 4.320 -0.001 0.000 0.261 129 K C -2.326 174.387 176.600 0.189 0.000 0.932 129 K CA -0.685 55.633 56.287 0.051 0.000 0.829 129 K CB 2.218 34.651 32.500 -0.111 0.000 1.358 129 K HN -0.191 nan 8.250 nan 0.000 0.430 130 V N 3.749 123.820 119.914 0.262 0.000 2.483 130 V HA 0.410 4.529 4.120 -0.001 0.000 0.297 130 V C -0.718 175.485 176.094 0.181 0.000 1.027 130 V CA -0.756 61.695 62.300 0.252 0.000 0.855 130 V CB 1.627 33.673 31.823 0.372 0.000 0.995 130 V HN 0.665 nan 8.190 nan 0.000 0.424 131 K N 4.108 124.599 120.400 0.151 0.000 2.323 131 K HA 0.768 5.088 4.320 -0.001 0.000 0.259 131 K C -1.650 175.032 176.600 0.137 0.000 0.947 131 K CA -0.466 55.876 56.287 0.092 0.000 0.819 131 K CB 2.012 34.549 32.500 0.061 0.000 1.109 131 K HN 0.478 nan 8.250 nan 0.000 0.429 132 V N 5.181 125.149 119.914 0.090 0.000 2.409 132 V HA 0.313 4.432 4.120 -0.001 0.000 0.291 132 V C -1.235 174.911 176.094 0.088 0.000 1.020 132 V CA -0.860 61.544 62.300 0.172 0.000 0.848 132 V CB 0.988 32.931 31.823 0.199 0.000 0.990 132 V HN 0.636 nan 8.190 nan 0.000 0.430 133 Y N 2.465 122.802 120.300 0.060 0.000 2.404 133 Y HA 0.284 4.833 4.550 -0.001 0.000 0.344 133 Y C 1.303 177.142 175.900 -0.101 0.000 0.970 133 Y CA -0.376 57.716 58.100 -0.014 0.000 1.180 133 Y CB 1.201 39.644 38.460 -0.028 0.000 1.138 133 Y HN 0.757 nan 8.280 nan 0.000 0.510 134 E N 1.703 121.865 120.200 -0.065 0.000 2.107 134 E HA -0.080 4.270 4.350 -0.001 0.000 0.191 134 E C 0.400 176.707 176.600 -0.488 0.000 0.982 134 E CA 1.237 57.352 56.400 -0.474 0.000 0.809 134 E CB 0.455 29.885 29.700 -0.450 0.000 0.756 134 E HN 0.734 nan 8.360 nan 0.000 0.459 135 T N -3.016 111.426 114.554 -0.188 0.000 2.804 135 T HA 0.167 4.516 4.350 -0.001 0.000 0.290 135 T C 0.277 175.000 174.700 0.038 0.000 1.099 135 T CA -0.591 61.460 62.100 -0.083 0.000 1.011 135 T CB 1.093 69.932 68.868 -0.048 0.000 1.291 135 T HN -0.236 nan 8.240 nan 0.000 0.523 136 D N 0.570 120.986 120.400 0.028 0.000 2.221 136 D HA -0.065 4.575 4.640 -0.001 0.000 0.204 136 D C 1.190 177.568 176.300 0.132 0.000 0.982 136 D CA 1.168 55.209 54.000 0.070 0.000 0.857 136 D CB -0.071 40.739 40.800 0.016 0.000 0.934 136 D HN 0.480 nan 8.370 nan 0.000 0.475 137 N N 0.228 118.971 118.700 0.072 0.000 2.205 137 N HA 0.017 4.757 4.740 -0.001 0.000 0.201 137 N C -0.563 174.962 175.510 0.026 0.000 1.128 137 N CA 0.003 53.083 53.050 0.051 0.000 0.867 137 N CB 0.555 39.059 38.487 0.028 0.000 0.996 137 N HN 0.040 nan 8.380 nan 0.000 0.503 138 N N 0.911 119.619 118.700 0.014 0.000 2.491 138 N HA 0.431 5.170 4.740 -0.001 0.000 0.274 138 N C -0.874 174.601 175.510 -0.057 0.000 1.023 138 N CA -0.173 52.863 53.050 -0.023 0.000 0.902 138 N CB 1.850 40.316 38.487 -0.036 0.000 1.267 138 N HN -0.003 nan 8.380 nan 0.000 0.503 139 I N 0.869 121.377 120.570 -0.104 0.000 2.647 139 I HA 0.528 4.697 4.170 -0.001 0.000 0.295 139 I C -0.536 175.506 176.117 -0.125 0.000 1.078 139 I CA -1.136 60.033 61.300 -0.217 0.000 1.048 139 I CB 2.439 40.198 38.000 -0.401 0.000 1.239 139 I HN -0.063 nan 8.210 nan 0.000 0.421 140 V N 5.745 125.599 119.914 -0.099 0.000 2.604 140 V HA 0.501 4.620 4.120 -0.001 0.000 0.305 140 V C -0.454 175.627 176.094 -0.023 0.000 1.043 140 V CA -0.693 61.589 62.300 -0.030 0.000 0.888 140 V CB 2.512 34.352 31.823 0.028 0.000 0.995 140 V HN 0.409 nan 8.190 nan 0.000 0.429 141 V N 4.673 124.584 119.914 -0.005 0.000 2.487 141 V HA 0.472 4.592 4.120 -0.001 0.000 0.298 141 V C -1.260 174.867 176.094 0.056 0.000 1.028 141 V CA -0.719 61.587 62.300 0.010 0.000 0.860 141 V CB 1.685 33.487 31.823 -0.035 0.000 0.991 141 V HN 0.762 nan 8.190 nan 0.000 0.427 142 Y N 3.976 124.223 120.300 -0.088 0.000 2.409 142 Y HA 0.539 5.088 4.550 -0.001 0.000 0.343 142 Y C 0.559 176.269 175.900 -0.315 0.000 0.973 142 Y CA -1.032 56.949 58.100 -0.198 0.000 1.064 142 Y CB 2.190 40.546 38.460 -0.172 0.000 1.207 142 Y HN 0.601 nan 8.280 nan 0.000 0.452 143 K N 3.222 122.900 120.400 -1.204 0.000 2.501 143 K HA 0.326 4.645 4.320 -0.001 0.000 0.204 143 K C 0.569 176.194 176.600 -1.626 0.000 1.067 143 K CA 0.436 56.062 56.287 -1.103 0.000 1.060 143 K CB 0.945 33.068 32.500 -0.629 0.000 0.873 143 K HN 0.998 nan 8.250 nan 0.000 0.540 144 G N 1.171 108.352 108.800 -2.699 0.000 2.159 144 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.227 144 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.227 144 G C -0.096 174.354 174.900 -0.749 0.000 0.986 144 G CA -0.142 43.919 45.100 -1.732 0.000 0.651 144 G HN 0.198 nan 8.290 nan 0.000 0.523 145 E N 0.000 119.772 120.200 -0.713 0.000 2.725 145 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 145 E CA 0.000 56.233 56.400 -0.278 0.000 0.976 145 E CB 0.000 29.558 29.700 -0.237 0.000 0.812 145 E HN 0.000 nan 8.360 nan 0.000 0.440