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_E DATA FIRST_RESID 8 DATA SEQUENCE RRCQAQVSRR ISFSASHRLY SKFLSDEENL KLFGKCNNPN GHGHNYKVVV DATA SEQUENCE TVHGEIDPAT GMVMNLADLK KYMEEAIMQP LDHKNLDMDV PYFADVVSTT DATA SEQUENCE ENVAVYIWDN LQKVLPVGVL YKVKVYETDN NIVVYKGE 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.292 176.300 -0.014 0.000 0.893 8 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 8 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 9 R N -0.826 119.663 120.500 -0.018 0.000 2.854 9 R HA 0.768 5.109 4.340 0.001 0.000 0.271 9 R C -1.189 175.096 176.300 -0.026 0.000 0.994 9 R CA -0.472 55.615 56.100 -0.020 0.000 0.945 9 R CB 2.488 32.775 30.300 -0.021 0.000 1.194 9 R HN 0.337 nan 8.270 nan 0.000 0.476 10 C N 1.390 120.675 119.300 -0.026 0.000 2.351 10 C HA 0.391 4.851 4.460 0.001 0.000 0.326 10 C C -0.024 174.941 174.990 -0.041 0.000 1.272 10 C CA -0.736 58.264 59.018 -0.030 0.000 1.650 10 C CB 1.331 29.058 27.740 -0.022 0.000 2.257 10 C HN 0.597 nan 8.230 nan 0.000 0.505 11 Q N 1.250 121.017 119.800 -0.056 0.000 2.230 11 Q HA 0.723 5.063 4.340 0.001 0.000 0.248 11 Q C -0.284 175.677 176.000 -0.065 0.000 0.915 11 Q CA -0.026 55.729 55.803 -0.079 0.000 0.900 11 Q CB 2.070 30.734 28.738 -0.123 0.000 1.229 11 Q HN 0.929 nan 8.270 nan 0.000 0.439 12 A N 2.214 124.999 122.820 -0.058 0.000 2.609 12 A HA 0.499 4.820 4.320 0.001 0.000 0.291 12 A C -1.552 176.019 177.584 -0.021 0.000 1.096 12 A CA -0.714 51.301 52.037 -0.037 0.000 0.684 12 A CB 1.754 20.744 19.000 -0.016 0.000 1.282 12 A HN 0.687 nan 8.150 nan 0.000 0.412 13 Q N 0.204 119.995 119.800 -0.015 0.000 2.316 13 Q HA 0.627 4.967 4.340 0.001 0.000 0.264 13 Q C -1.269 174.753 176.000 0.037 0.000 0.987 13 Q CA -0.713 55.095 55.803 0.007 0.000 0.852 13 Q CB 2.506 31.228 28.738 -0.026 0.000 1.287 13 Q HN 0.481 nan 8.270 nan 0.000 0.448 14 V N 1.690 121.637 119.914 0.055 0.000 2.540 14 V HA 0.530 4.650 4.120 0.001 0.000 0.302 14 V C -0.597 175.538 176.094 0.070 0.000 1.035 14 V CA -0.570 61.762 62.300 0.055 0.000 0.873 14 V CB 2.044 33.895 31.823 0.047 0.000 0.992 14 V HN 0.739 nan 8.190 nan 0.000 0.428 15 S N 2.985 118.727 115.700 0.070 0.000 2.542 15 S HA 0.953 5.423 4.470 0.001 0.000 0.293 15 S C 0.008 174.651 174.600 0.071 0.000 1.089 15 S CA -0.675 57.574 58.200 0.081 0.000 0.961 15 S CB 1.918 65.176 63.200 0.096 0.000 1.062 15 S HN 1.022 nan 8.310 nan 0.000 0.483 16 R N 1.407 121.953 120.500 0.077 0.000 2.621 16 R HA 0.761 5.101 4.340 0.001 0.000 0.292 16 R C -0.808 175.543 176.300 0.084 0.000 0.969 16 R CA -0.950 55.192 56.100 0.070 0.000 0.887 16 R CB 0.984 31.322 30.300 0.063 0.000 1.180 16 R HN 0.772 nan 8.270 nan 0.000 0.450 17 R N 2.447 122.992 120.500 0.076 0.000 2.460 17 R HA 0.775 5.115 4.340 0.001 0.000 0.303 17 R C -0.301 176.046 176.300 0.078 0.000 0.968 17 R CA -0.436 55.713 56.100 0.082 0.000 0.889 17 R CB 0.873 31.205 30.300 0.053 0.000 1.123 17 R HN 0.808 nan 8.270 nan 0.000 0.455 18 I N -0.539 120.093 120.570 0.104 0.000 3.174 18 I HA 0.640 4.810 4.170 0.001 0.000 0.313 18 I C -1.004 175.192 176.117 0.132 0.000 1.155 18 I CA -1.034 60.333 61.300 0.111 0.000 0.977 18 I CB 2.558 40.639 38.000 0.135 0.000 1.248 18 I HN 0.639 nan 8.210 nan 0.000 0.453 19 S N 1.487 117.265 115.700 0.129 0.000 2.599 19 S HA 0.880 5.350 4.470 0.001 0.000 0.294 19 S C -0.852 173.880 174.600 0.220 0.000 1.094 19 S CA -0.657 57.611 58.200 0.113 0.000 0.931 19 S CB 1.905 65.112 63.200 0.012 0.000 1.093 19 S HN 0.849 nan 8.310 nan 0.000 0.488 20 F N -1.514 118.494 119.950 0.098 0.000 2.613 20 F HA 0.852 5.380 4.527 0.002 0.000 0.310 20 F C -0.884 174.957 175.800 0.068 0.000 1.085 20 F CA -0.943 57.101 58.000 0.073 0.000 0.945 20 F CB 1.287 40.324 39.000 0.062 0.000 1.298 20 F HN 0.486 nan 8.300 nan 0.000 0.455 21 S N 1.619 117.358 115.700 0.063 0.000 2.462 21 S HA 0.906 5.376 4.470 0.001 0.000 0.294 21 S C -0.548 174.081 174.600 0.049 0.000 1.144 21 S CA -0.288 57.855 58.200 -0.095 0.000 1.088 21 S CB 1.212 64.169 63.200 -0.405 0.000 1.009 21 S HN 1.072 nan 8.310 nan 0.000 0.484 22 A N 2.204 125.097 122.820 0.121 0.000 2.594 22 A HA 0.810 5.131 4.320 0.001 0.000 0.295 22 A C -0.462 177.165 177.584 0.071 0.000 1.071 22 A CA -0.861 51.268 52.037 0.153 0.000 0.685 22 A CB 1.257 20.438 19.000 0.300 0.000 1.285 22 A HN 0.828 nan 8.150 nan 0.000 0.405 23 S N 0.204 115.916 115.700 0.020 0.000 2.621 23 S HA 0.941 5.412 4.470 0.001 0.000 0.302 23 S C -0.389 174.229 174.600 0.031 0.000 1.093 23 S CA -0.026 58.155 58.200 -0.032 0.000 1.017 23 S CB 1.055 64.226 63.200 -0.048 0.000 1.077 23 S HN 1.789 nan 8.310 nan 0.000 0.517 24 H N -0.852 118.059 119.070 -0.264 0.000 2.932 24 H HA 0.724 5.280 4.556 0.000 0.000 0.307 24 H C -1.149 174.034 175.328 -0.242 0.000 1.391 24 H CA -1.333 54.585 56.048 -0.218 0.000 1.130 24 H CB 1.359 31.018 29.762 -0.170 0.000 1.836 24 H HN 0.847 nan 8.280 nan 0.000 0.522 25 R N 1.786 122.130 120.500 -0.259 0.000 2.574 25 R HA 0.408 4.748 4.340 0.001 0.000 0.288 25 R C -1.606 174.561 176.300 -0.222 0.000 1.004 25 R CA -0.795 55.151 56.100 -0.256 0.000 0.895 25 R CB 1.724 31.921 30.300 -0.172 0.000 1.191 25 R HN 0.652 nan 8.270 nan 0.000 0.444 26 L N 6.452 127.479 121.223 -0.327 0.000 2.278 26 L HA 0.422 4.762 4.340 0.001 0.000 0.287 26 L C -0.864 175.757 176.870 -0.414 0.000 1.072 26 L CA -0.466 54.041 54.840 -0.554 0.000 0.819 26 L CB 0.377 41.852 42.059 -0.973 0.000 1.176 26 L HN 0.749 nan 8.230 nan 0.000 0.435 27 Y N 1.427 121.450 120.300 -0.462 0.000 2.565 27 Y HA 0.482 5.032 4.550 0.001 0.000 0.330 27 Y C -1.058 174.857 175.900 0.026 0.000 1.150 27 Y CA -1.047 56.996 58.100 -0.094 0.000 1.055 27 Y CB 1.470 39.913 38.460 -0.028 0.000 1.337 27 Y HN 0.365 nan 8.280 nan 0.000 0.457 28 S N 2.084 117.738 115.700 -0.076 0.000 2.454 28 S HA 0.568 5.039 4.470 0.001 0.000 0.306 28 S C 0.593 175.116 174.600 -0.128 0.000 1.100 28 S CA 0.036 58.123 58.200 -0.188 0.000 1.087 28 S CB 1.508 64.721 63.200 0.022 0.000 1.019 28 S HN 1.235 nan 8.310 nan 0.000 0.480 29 K N 2.780 123.064 120.400 -0.192 0.000 2.362 29 K HA 0.128 4.448 4.320 0.001 0.000 0.200 29 K C 1.939 178.541 176.600 0.004 0.000 1.046 29 K CA 1.835 58.105 56.287 -0.029 0.000 0.952 29 K CB -1.743 30.741 32.500 -0.026 0.000 0.753 29 K HN 1.203 nan 8.250 nan 0.000 0.466 30 F N 0.365 120.306 119.950 -0.014 0.000 2.558 30 F HA 0.497 5.025 4.527 0.001 0.000 0.298 30 F C 1.092 176.901 175.800 0.015 0.000 1.119 30 F CA 0.014 58.013 58.000 -0.001 0.000 1.451 30 F CB -0.269 38.725 39.000 -0.011 0.000 1.091 30 F HN 0.173 nan 8.300 nan 0.000 0.563 31 L N 0.456 121.698 121.223 0.032 0.000 2.352 31 L HA 0.469 4.810 4.340 0.001 0.000 0.269 31 L C 0.997 177.899 176.870 0.053 0.000 1.034 31 L CA -0.954 53.909 54.840 0.038 0.000 0.806 31 L CB 1.851 43.938 42.059 0.048 0.000 1.244 31 L HN 0.319 nan 8.230 nan 0.000 0.447 32 S N -0.687 115.036 115.700 0.039 0.000 2.596 32 S HA 0.027 4.497 4.470 0.001 0.000 0.260 32 S C 0.618 175.254 174.600 0.060 0.000 1.336 32 S CA -0.460 57.765 58.200 0.042 0.000 0.993 32 S CB 0.802 64.017 63.200 0.025 0.000 0.923 32 S HN 0.628 nan 8.310 nan 0.000 0.567 33 D N 1.148 121.582 120.400 0.056 0.000 2.144 33 D HA -0.073 4.567 4.640 0.001 0.000 0.199 33 D C 1.800 178.131 176.300 0.052 0.000 0.984 33 D CA 1.577 55.614 54.000 0.062 0.000 0.834 33 D CB -0.269 40.558 40.800 0.044 0.000 0.955 33 D HN 0.729 nan 8.370 nan 0.000 0.465 34 E N 0.768 120.987 120.200 0.033 0.000 2.072 34 E HA -0.087 4.264 4.350 0.001 0.000 0.190 34 E C 2.019 178.627 176.600 0.014 0.000 0.982 34 E CA 0.615 57.028 56.400 0.021 0.000 0.803 34 E CB -0.037 29.670 29.700 0.011 0.000 0.755 34 E HN 0.355 nan 8.360 nan 0.000 0.453 35 E N 0.436 120.643 120.200 0.012 0.000 2.051 35 E HA -0.154 4.196 4.350 0.001 0.000 0.192 35 E C 1.826 178.417 176.600 -0.014 0.000 0.991 35 E CA 0.822 57.215 56.400 -0.012 0.000 0.799 35 E CB -0.063 29.628 29.700 -0.014 0.000 0.748 35 E HN 0.207 nan 8.360 nan 0.000 0.449 36 N N 0.816 119.550 118.700 0.056 0.000 2.149 36 N HA -0.166 4.574 4.740 0.001 0.000 0.188 36 N C 1.926 177.530 175.510 0.158 0.000 1.019 36 N CA 0.740 53.886 53.050 0.159 0.000 0.857 36 N CB -0.168 38.479 38.487 0.268 0.000 0.997 36 N HN 0.102 nan 8.380 nan 0.000 0.426 37 L N 2.049 123.328 121.223 0.094 0.000 2.027 37 L HA -0.133 4.208 4.340 0.001 0.000 0.206 37 L C 2.517 179.402 176.870 0.026 0.000 1.074 37 L CA 2.124 57.006 54.840 0.070 0.000 0.745 37 L CB -0.922 41.163 42.059 0.044 0.000 0.898 37 L HN 0.090 nan 8.230 nan 0.000 0.433 38 K N -0.416 119.978 120.400 -0.011 0.000 2.057 38 K HA -0.160 4.160 4.320 0.001 0.000 0.207 38 K C 2.053 178.602 176.600 -0.086 0.000 1.049 38 K CA 2.017 58.280 56.287 -0.040 0.000 0.931 38 K CB -1.466 31.007 32.500 -0.045 0.000 0.714 38 K HN 0.470 nan 8.250 nan 0.000 0.440 39 L N -1.446 119.672 121.223 -0.174 0.000 2.068 39 L HA 0.240 4.581 4.340 0.001 0.000 0.204 39 L C 1.941 178.594 176.870 -0.361 0.000 1.076 39 L CA 1.668 56.291 54.840 -0.362 0.000 0.753 39 L CB 0.002 41.667 42.059 -0.657 0.000 0.910 39 L HN 0.312 nan 8.230 nan 0.000 0.439 40 F N -0.184 119.772 119.950 0.010 0.000 2.721 40 F HA 0.449 4.976 4.527 0.000 0.000 0.301 40 F C 1.852 177.645 175.800 -0.012 0.000 1.096 40 F CA 0.108 58.113 58.000 0.008 0.000 1.308 40 F CB -0.823 38.191 39.000 0.023 0.000 1.086 40 F HN 0.216 nan 8.300 nan 0.000 0.587 41 G N 1.199 110.074 108.800 0.125 0.000 2.634 41 G HA2 -0.494 3.466 3.960 0.001 0.000 0.309 41 G HA3 -0.494 3.466 3.960 0.001 0.000 0.309 41 G C 1.490 176.415 174.900 0.041 0.000 1.265 41 G CA 1.513 46.649 45.100 0.059 0.000 0.998 41 G HN 0.488 nan 8.290 nan 0.000 0.551 42 K N -1.468 118.927 120.400 -0.007 0.000 2.209 42 K HA 0.056 4.376 4.320 0.001 0.000 0.204 42 K C 2.660 179.180 176.600 -0.134 0.000 1.048 42 K CA 2.436 58.686 56.287 -0.062 0.000 0.940 42 K CB -1.032 31.420 32.500 -0.080 0.000 0.729 42 K HN 1.059 nan 8.250 nan 0.000 0.451 43 C N 1.153 120.375 119.300 -0.130 0.000 2.437 43 C HA -0.019 4.442 4.460 0.001 0.000 0.283 43 C C 2.268 177.222 174.990 -0.061 0.000 1.424 43 C CA 0.733 59.627 59.018 -0.207 0.000 1.782 43 C CB -1.200 26.504 27.740 -0.060 0.000 1.833 43 C HN 0.746 nan 8.230 nan 0.000 0.532 44 N N 1.679 120.393 118.700 0.023 0.000 2.398 44 N HA -0.049 4.692 4.740 0.001 0.000 0.188 44 N C 0.193 175.709 175.510 0.010 0.000 1.122 44 N CA -0.058 53.020 53.050 0.047 0.000 0.866 44 N CB -0.301 38.279 38.487 0.154 0.000 0.970 44 N HN 0.489 nan 8.380 nan 0.000 0.462 45 N N 1.931 120.627 118.700 -0.007 0.000 2.223 45 N HA -0.075 4.665 4.740 0.001 0.000 0.271 45 N C -1.716 173.781 175.510 -0.021 0.000 1.315 45 N CA -0.811 52.233 53.050 -0.010 0.000 0.835 45 N CB 0.993 39.475 38.487 -0.009 0.000 1.066 45 N HN 0.084 nan 8.380 nan 0.000 0.486 46 P HA -0.142 nan 4.420 nan 0.000 0.216 46 P C 0.142 177.401 177.300 -0.068 0.000 1.150 46 P CA 1.289 64.354 63.100 -0.058 0.000 0.843 46 P CB 0.191 31.865 31.700 -0.044 0.000 0.787 47 N N -1.011 117.664 118.700 -0.042 0.000 2.322 47 N HA 0.159 4.899 4.740 0.001 0.000 0.194 47 N C 1.006 176.495 175.510 -0.035 0.000 1.126 47 N CA 0.958 53.984 53.050 -0.040 0.000 0.845 47 N CB 0.212 38.683 38.487 -0.026 0.000 0.976 47 N HN 0.120 nan 8.380 nan 0.000 0.475 48 G N 0.789 109.574 108.800 -0.025 0.000 2.710 48 G HA2 -0.162 3.799 3.960 0.001 0.000 0.668 48 G HA3 -0.162 3.799 3.960 0.001 0.000 0.668 48 G C -0.816 174.124 174.900 0.067 0.000 1.320 48 G CA -0.244 44.848 45.100 -0.013 0.000 0.860 48 G HN 0.513 nan 8.290 nan 0.000 0.538 49 H N -1.396 117.625 119.070 -0.082 0.000 2.984 49 H HA 0.861 5.418 4.556 0.001 0.000 0.277 49 H C 0.202 175.459 175.328 -0.119 0.000 1.502 49 H CA -0.134 55.850 56.048 -0.107 0.000 1.195 49 H CB 1.375 31.061 29.762 -0.127 0.000 1.866 49 H HN 2.124 nan 8.280 nan 0.000 0.594 50 G N -0.727 107.871 108.800 -0.335 0.000 2.682 50 G HA2 0.507 4.468 3.960 0.001 0.000 0.290 50 G HA3 0.507 4.468 3.960 0.001 0.000 0.290 50 G C -1.926 172.481 174.900 -0.821 0.000 1.425 50 G CA -0.652 44.165 45.100 -0.472 0.000 0.807 50 G HN 0.752 nan 8.290 nan 0.000 0.482 51 H N -0.129 118.809 119.070 -0.221 0.000 3.012 51 H HA 0.337 4.893 4.556 0.000 0.000 0.367 51 H C -0.801 174.311 175.328 -0.361 0.000 1.211 51 H CA -0.831 54.977 56.048 -0.400 0.000 1.139 51 H CB 2.111 31.316 29.762 -0.929 0.000 1.838 51 H HN 0.358 nan 8.280 nan 0.000 0.550 52 N N 2.362 120.953 118.700 -0.183 0.000 2.482 52 N HA 0.082 4.822 4.740 0.001 0.000 0.242 52 N C -0.569 174.763 175.510 -0.296 0.000 1.100 52 N CA -0.047 52.885 53.050 -0.196 0.000 0.946 52 N CB 0.094 38.508 38.487 -0.122 0.000 1.227 52 N HN 0.334 nan 8.380 nan 0.000 0.508 53 Y N 1.067 121.074 120.300 -0.488 0.000 2.411 53 Y HA 0.081 4.632 4.550 0.002 0.000 0.333 53 Y C 1.157 176.815 175.900 -0.404 0.000 1.186 53 Y CA 0.291 58.042 58.100 -0.582 0.000 1.381 53 Y CB 0.964 38.689 38.460 -1.225 0.000 1.273 53 Y HN 0.047 nan 8.280 nan 0.000 0.546 54 K N 2.430 122.829 120.400 -0.000 0.000 2.221 54 K HA 0.670 4.991 4.320 0.001 0.000 0.258 54 K C -1.490 175.252 176.600 0.238 0.000 0.944 54 K CA -0.863 55.461 56.287 0.061 0.000 0.823 54 K CB 2.133 34.579 32.500 -0.091 0.000 1.113 54 K HN 0.314 nan 8.250 nan 0.000 0.431 55 V N 2.761 122.818 119.914 0.238 0.000 2.531 55 V HA 0.329 4.450 4.120 0.001 0.000 0.301 55 V C -0.577 175.651 176.094 0.223 0.000 1.034 55 V CA -1.007 61.457 62.300 0.274 0.000 0.865 55 V CB 1.877 33.881 31.823 0.301 0.000 0.995 55 V HN 0.445 nan 8.190 nan 0.000 0.424 56 V N 5.288 125.341 119.914 0.231 0.000 2.357 56 V HA 0.466 4.586 4.120 0.001 0.000 0.284 56 V C -0.176 176.013 176.094 0.158 0.000 1.018 56 V CA -0.587 61.825 62.300 0.187 0.000 0.841 56 V CB 1.815 33.765 31.823 0.212 0.000 0.991 56 V HN 0.620 nan 8.190 nan 0.000 0.437 57 V N 4.230 124.221 119.914 0.128 0.000 2.398 57 V HA 0.483 4.603 4.120 0.001 0.000 0.286 57 V C 0.301 176.452 176.094 0.095 0.000 1.026 57 V CA -0.168 62.193 62.300 0.102 0.000 0.868 57 V CB 1.933 33.800 31.823 0.073 0.000 0.982 57 V HN 0.937 nan 8.190 nan 0.000 0.443 58 T N 4.801 119.417 114.554 0.104 0.000 2.792 58 T HA 0.606 4.956 4.350 0.001 0.000 0.280 58 T C -0.226 174.529 174.700 0.093 0.000 0.990 58 T CA -0.413 61.763 62.100 0.127 0.000 0.960 58 T CB 1.567 70.566 68.868 0.218 0.000 0.939 58 T HN 0.660 nan 8.240 nan 0.000 0.439 59 V N 1.273 121.227 119.914 0.066 0.000 2.994 59 V HA 0.836 4.956 4.120 0.001 0.000 0.318 59 V C -0.562 175.585 176.094 0.089 0.000 1.085 59 V CA -1.014 61.305 62.300 0.032 0.000 0.998 59 V CB 1.611 33.449 31.823 0.025 0.000 1.063 59 V HN 1.119 nan 8.190 nan 0.000 0.447 60 H N -0.027 119.046 119.070 0.006 0.000 2.980 60 H HA 0.963 5.520 4.556 0.001 0.000 0.367 60 H C -0.278 175.024 175.328 -0.044 0.000 1.206 60 H CA -0.646 55.366 56.048 -0.060 0.000 1.126 60 H CB 2.279 31.927 29.762 -0.189 0.000 1.838 60 H HN 1.371 nan 8.280 nan 0.000 0.552 61 G N 0.593 109.396 108.800 0.005 0.000 2.327 61 G HA2 0.100 4.060 3.960 0.001 0.000 0.291 61 G HA3 0.100 4.060 3.960 0.001 0.000 0.291 61 G C -1.635 173.227 174.900 -0.065 0.000 1.290 61 G CA -1.066 43.996 45.100 -0.063 0.000 0.857 61 G HN 0.688 nan 8.290 nan 0.000 0.520 62 E N -0.203 119.966 120.200 -0.051 0.000 2.338 62 E HA 0.329 4.680 4.350 0.001 0.000 0.272 62 E C 0.057 176.644 176.600 -0.021 0.000 1.029 62 E CA -0.271 56.104 56.400 -0.041 0.000 0.872 62 E CB 1.671 31.349 29.700 -0.035 0.000 1.015 62 E HN 0.328 nan 8.360 nan 0.000 0.417 63 I N 3.034 123.592 120.570 -0.019 0.000 2.494 63 I HA -0.075 4.095 4.170 0.001 0.000 0.289 63 I C 0.633 176.745 176.117 -0.008 0.000 1.106 63 I CA -0.036 61.258 61.300 -0.010 0.000 1.369 63 I CB -0.022 37.972 38.000 -0.010 0.000 1.410 63 I HN 0.381 nan 8.210 nan 0.000 0.523 64 D N 10.695 131.093 120.400 -0.004 0.000 2.412 64 D HA 0.013 4.653 4.640 0.001 0.000 0.257 64 D C -1.187 175.111 176.300 -0.003 0.000 1.217 64 D CA -1.755 52.243 54.000 -0.003 0.000 0.897 64 D CB 1.287 42.088 40.800 0.001 0.000 1.132 64 D HN 0.300 nan 8.370 nan 0.000 0.493 65 P HA -0.139 nan 4.420 nan 0.000 0.218 65 P C 0.946 178.244 177.300 -0.003 0.000 1.149 65 P CA 0.952 64.049 63.100 -0.004 0.000 0.817 65 P CB 0.232 31.929 31.700 -0.005 0.000 0.785 66 A N 0.366 123.185 122.820 -0.002 0.000 1.872 66 A HA -0.104 4.216 4.320 0.001 0.000 0.214 66 A C 2.302 179.885 177.584 -0.001 0.000 1.187 66 A CA 2.561 54.597 52.037 -0.002 0.000 0.614 66 A CB -1.665 17.334 19.000 -0.001 0.000 0.826 66 A HN 0.386 nan 8.150 nan 0.000 0.442 67 T N -5.185 109.369 114.554 -0.000 0.000 3.037 67 T HA 0.398 4.748 4.350 0.001 0.000 0.252 67 T C 1.394 176.095 174.700 0.001 0.000 1.073 67 T CA 1.188 63.288 62.100 0.001 0.000 1.091 67 T CB 0.128 68.998 68.868 0.002 0.000 0.935 67 T HN 1.765 nan 8.240 nan 0.000 0.488 68 G N 1.567 110.368 108.800 0.001 0.000 2.143 68 G HA2 -0.200 3.761 3.960 0.001 0.000 0.248 68 G HA3 -0.200 3.761 3.960 0.001 0.000 0.248 68 G C -0.096 174.806 174.900 0.004 0.000 0.991 68 G CA 0.476 45.577 45.100 0.002 0.000 0.689 68 G HN 0.605 nan 8.290 nan 0.000 0.522 69 M N -1.008 118.596 119.600 0.005 0.000 2.572 69 M HA 0.440 4.920 4.480 0.001 0.000 0.299 69 M C 1.322 177.629 176.300 0.012 0.000 1.205 69 M CA -0.897 54.409 55.300 0.010 0.000 0.876 69 M CB 2.138 34.745 32.600 0.012 0.000 1.728 69 M HN -0.130 nan 8.290 nan 0.000 0.458 70 V N 0.760 120.684 119.914 0.017 0.000 2.446 70 V HA 0.091 4.211 4.120 0.001 0.000 0.244 70 V C 0.531 176.643 176.094 0.030 0.000 1.039 70 V CA 1.298 63.610 62.300 0.021 0.000 1.045 70 V CB 0.162 32.003 31.823 0.029 0.000 0.681 70 V HN 0.809 nan 8.190 nan 0.000 0.459 71 M N -0.142 119.480 119.600 0.037 0.000 2.550 71 M HA 0.424 4.904 4.480 0.001 0.000 0.292 71 M C -0.838 175.486 176.300 0.039 0.000 1.221 71 M CA -0.700 54.629 55.300 0.049 0.000 0.873 71 M CB 1.841 34.484 32.600 0.070 0.000 1.727 71 M HN 0.142 nan 8.290 nan 0.000 0.459 72 N N 2.317 121.039 118.700 0.036 0.000 2.414 72 N HA 0.017 4.757 4.740 0.001 0.000 0.268 72 N C 0.426 175.940 175.510 0.006 0.000 1.286 72 N CA 0.227 53.285 53.050 0.013 0.000 0.896 72 N CB 0.682 39.168 38.487 -0.001 0.000 1.093 72 N HN 0.610 nan 8.380 nan 0.000 0.480 73 L N 3.643 124.867 121.223 0.001 0.000 2.083 73 L HA -0.099 4.242 4.340 0.001 0.000 0.209 73 L C 2.540 179.393 176.870 -0.028 0.000 1.083 73 L CA 1.794 56.634 54.840 0.000 0.000 0.752 73 L CB -1.952 40.109 42.059 0.004 0.000 0.899 73 L HN 0.856 nan 8.230 nan 0.000 0.433 74 A N -0.945 121.847 122.820 -0.046 0.000 1.883 74 A HA -0.277 4.043 4.320 0.001 0.000 0.217 74 A C 2.075 179.570 177.584 -0.148 0.000 1.186 74 A CA 1.980 53.971 52.037 -0.076 0.000 0.624 74 A CB -0.754 18.204 19.000 -0.071 0.000 0.822 74 A HN 0.521 nan 8.150 nan 0.000 0.444 75 D N -0.672 119.611 120.400 -0.195 0.000 2.149 75 D HA -0.131 4.509 4.640 0.001 0.000 0.198 75 D C 1.759 177.727 176.300 -0.553 0.000 0.990 75 D CA 1.192 54.920 54.000 -0.453 0.000 0.839 75 D CB -0.273 40.332 40.800 -0.324 0.000 0.948 75 D HN 0.345 nan 8.370 nan 0.000 0.460 76 L N 0.957 122.105 121.223 -0.124 0.000 2.156 76 L HA -0.052 4.288 4.340 0.001 0.000 0.208 76 L C 2.041 178.921 176.870 0.017 0.000 1.095 76 L CA 1.541 56.427 54.840 0.077 0.000 0.770 76 L CB -0.331 41.790 42.059 0.103 0.000 0.914 76 L HN -0.159 nan 8.230 nan 0.000 0.439 77 K N -0.154 120.221 120.400 -0.042 0.000 2.026 77 K HA -0.223 4.097 4.320 0.001 0.000 0.208 77 K C 2.256 178.826 176.600 -0.052 0.000 1.048 77 K CA 2.038 58.309 56.287 -0.027 0.000 0.929 77 K CB -0.073 32.408 32.500 -0.032 0.000 0.713 77 K HN 0.311 nan 8.250 nan 0.000 0.439 78 K N 0.340 120.653 120.400 -0.144 0.000 2.057 78 K HA -0.177 4.143 4.320 0.001 0.000 0.207 78 K C 2.013 178.560 176.600 -0.088 0.000 1.049 78 K CA 1.854 58.046 56.287 -0.159 0.000 0.931 78 K CB -1.202 31.138 32.500 -0.267 0.000 0.714 78 K HN 0.266 nan 8.250 nan 0.000 0.440 79 Y N 0.331 120.614 120.300 -0.028 0.000 2.200 79 Y HA 0.015 4.565 4.550 0.001 0.000 0.290 79 Y C 2.551 178.424 175.900 -0.046 0.000 1.137 79 Y CA 1.378 59.451 58.100 -0.044 0.000 1.163 79 Y CB -0.437 37.990 38.460 -0.054 0.000 0.988 79 Y HN 0.131 nan 8.280 nan 0.000 0.518 80 M N -0.648 119.028 119.600 0.126 0.000 2.200 80 M HA -0.164 4.316 4.480 0.001 0.000 0.265 80 M C 2.136 178.460 176.300 0.039 0.000 1.066 80 M CA 1.698 57.039 55.300 0.068 0.000 1.127 80 M CB -0.240 32.402 32.600 0.070 0.000 1.379 80 M HN 0.109 nan 8.290 nan 0.000 0.420 81 E N 1.152 121.371 120.200 0.031 0.000 2.058 81 E HA -0.209 4.141 4.350 0.001 0.000 0.194 81 E C 1.602 178.208 176.600 0.009 0.000 0.997 81 E CA 1.776 58.187 56.400 0.018 0.000 0.801 81 E CB -0.012 29.692 29.700 0.006 0.000 0.746 81 E HN 0.500 nan 8.360 nan 0.000 0.450 82 E N -0.712 119.498 120.200 0.016 0.000 2.107 82 E HA -0.054 4.296 4.350 0.001 0.000 0.191 82 E C 1.835 178.427 176.600 -0.012 0.000 0.982 82 E CA 0.881 57.287 56.400 0.010 0.000 0.809 82 E CB -0.076 29.642 29.700 0.030 0.000 0.756 82 E HN 0.370 nan 8.360 nan 0.000 0.459 83 A N -0.095 122.713 122.820 -0.020 0.000 2.132 83 A HA 0.102 4.422 4.320 0.001 0.000 0.213 83 A C 1.785 179.318 177.584 -0.085 0.000 1.154 83 A CA 0.568 52.559 52.037 -0.078 0.000 0.753 83 A CB 0.153 19.094 19.000 -0.098 0.000 0.826 83 A HN 0.108 nan 8.150 nan 0.000 0.469 84 I N -2.478 118.054 120.570 -0.063 0.000 3.669 84 I HA 0.047 4.218 4.170 0.001 0.000 0.255 84 I C 2.119 178.130 176.117 -0.177 0.000 1.144 84 I CA 0.072 61.298 61.300 -0.123 0.000 1.447 84 I CB -0.229 37.732 38.000 -0.064 0.000 1.622 84 I HN 0.032 nan 8.210 nan 0.000 0.435 85 M N 0.881 120.437 119.600 -0.073 0.000 2.059 85 M HA -0.183 4.297 4.480 0.001 0.000 0.259 85 M C 2.292 178.574 176.300 -0.030 0.000 1.072 85 M CA 1.995 57.274 55.300 -0.035 0.000 1.117 85 M CB -1.308 31.313 32.600 0.035 0.000 1.320 85 M HN 0.252 nan 8.290 nan 0.000 0.408 86 Q N -0.172 119.620 119.800 -0.014 0.000 2.045 86 Q HA -0.166 4.175 4.340 0.001 0.000 0.206 86 Q C -0.404 175.594 176.000 -0.002 0.000 0.991 86 Q CA 1.906 57.709 55.803 0.001 0.000 0.851 86 Q CB -1.218 27.523 28.738 0.004 0.000 0.911 86 Q HN 0.440 nan 8.270 nan 0.000 0.418 87 P HA -0.077 nan 4.420 nan 0.000 0.222 87 P C 0.919 178.198 177.300 -0.035 0.000 1.153 87 P CA 1.201 64.311 63.100 0.016 0.000 0.798 87 P CB 0.190 31.946 31.700 0.095 0.000 0.796 88 L N -1.377 119.757 121.223 -0.149 0.000 2.609 88 L HA 0.245 4.586 4.340 0.001 0.000 0.230 88 L C 0.835 177.611 176.870 -0.156 0.000 1.064 88 L CA -0.135 54.530 54.840 -0.293 0.000 0.873 88 L CB -0.306 41.272 42.059 -0.802 0.000 1.139 88 L HN -0.105 nan 8.230 nan 0.000 0.490 89 D N -0.223 120.143 120.400 -0.057 0.000 2.351 89 D HA 0.079 4.720 4.640 0.001 0.000 0.251 89 D C 0.009 176.449 176.300 0.234 0.000 1.137 89 D CA 0.053 54.151 54.000 0.164 0.000 0.879 89 D CB 0.272 41.205 40.800 0.223 0.000 1.181 89 D HN 0.141 nan 8.370 nan 0.000 0.448 90 H N 1.284 120.439 119.070 0.141 0.000 2.756 90 H HA -0.151 4.406 4.556 0.001 0.000 0.315 90 H C -0.605 174.762 175.328 0.064 0.000 1.210 90 H CA 0.953 57.056 56.048 0.091 0.000 1.150 90 H CB -0.676 29.125 29.762 0.065 0.000 1.463 90 H HN 0.229 nan 8.280 nan 0.000 0.427 91 K N 0.585 121.051 120.400 0.109 0.000 2.395 91 K HA 0.390 4.710 4.320 0.001 0.000 0.247 91 K C 0.068 176.696 176.600 0.046 0.000 0.973 91 K CA -1.067 55.262 56.287 0.070 0.000 0.828 91 K CB 1.624 34.150 32.500 0.043 0.000 1.272 91 K HN 0.137 nan 8.250 nan 0.000 0.439 92 N N 2.615 121.335 118.700 0.033 0.000 2.439 92 N HA 0.145 4.886 4.740 0.001 0.000 0.249 92 N C 0.950 176.468 175.510 0.014 0.000 1.003 92 N CA -0.051 53.011 53.050 0.019 0.000 0.942 92 N CB 0.597 39.093 38.487 0.015 0.000 1.115 92 N HN 0.511 nan 8.380 nan 0.000 0.505 93 L N 2.089 123.300 121.223 -0.020 0.000 2.012 93 L HA -0.167 4.173 4.340 0.001 0.000 0.210 93 L C 1.275 178.166 176.870 0.035 0.000 1.073 93 L CA 1.210 56.002 54.840 -0.079 0.000 0.748 93 L CB -0.152 41.709 42.059 -0.331 0.000 0.891 93 L HN 0.518 nan 8.230 nan 0.000 0.431 94 D N -0.538 119.890 120.400 0.047 0.000 2.277 94 D HA -0.099 4.542 4.640 0.001 0.000 0.208 94 D C 2.122 178.488 176.300 0.111 0.000 0.962 94 D CA 1.193 55.271 54.000 0.130 0.000 0.865 94 D CB 0.188 41.073 40.800 0.141 0.000 0.939 94 D HN 0.471 nan 8.370 nan 0.000 0.510 95 M N -0.184 119.455 119.600 0.065 0.000 2.571 95 M HA 0.052 4.532 4.480 0.001 0.000 0.259 95 M C 0.804 177.136 176.300 0.054 0.000 1.205 95 M CA 0.432 55.763 55.300 0.051 0.000 1.138 95 M CB 0.689 33.303 32.600 0.024 0.000 1.329 95 M HN -0.248 nan 8.290 nan 0.000 0.503 96 D N 0.281 120.715 120.400 0.056 0.000 2.392 96 D HA 0.130 4.770 4.640 0.001 0.000 0.206 96 D C 0.183 176.522 176.300 0.065 0.000 1.046 96 D CA 0.628 54.659 54.000 0.052 0.000 0.865 96 D CB 1.196 42.022 40.800 0.043 0.000 0.969 96 D HN 0.092 nan 8.370 nan 0.000 0.509 97 V N 2.845 122.815 119.914 0.094 0.000 2.311 97 V HA 0.148 4.268 4.120 0.001 0.000 0.275 97 V C -1.581 174.585 176.094 0.120 0.000 1.022 97 V CA -1.287 61.078 62.300 0.109 0.000 0.830 97 V CB 1.846 33.756 31.823 0.146 0.000 1.012 97 V HN -0.173 nan 8.190 nan 0.000 0.452 98 P HA -0.209 nan 4.420 nan 0.000 0.216 98 P C 1.510 178.834 177.300 0.039 0.000 1.150 98 P CA 1.308 64.448 63.100 0.067 0.000 0.843 98 P CB 0.102 31.840 31.700 0.064 0.000 0.787 99 Y N -0.688 119.530 120.300 -0.136 0.000 2.193 99 Y HA -0.205 4.345 4.550 0.001 0.000 0.285 99 Y C 1.447 177.087 175.900 -0.433 0.000 1.166 99 Y CA 1.520 59.437 58.100 -0.305 0.000 1.181 99 Y CB -0.690 37.498 38.460 -0.454 0.000 0.976 99 Y HN -0.153 nan 8.280 nan 0.000 0.520 100 F N -0.593 119.349 119.950 -0.014 0.000 2.692 100 F HA 0.259 4.787 4.527 0.001 0.000 0.303 100 F C 2.023 177.792 175.800 -0.052 0.000 1.114 100 F CA 0.271 58.227 58.000 -0.074 0.000 1.361 100 F CB -0.720 38.270 39.000 -0.016 0.000 1.063 100 F HN 0.122 nan 8.300 nan 0.000 0.550 101 A N 0.235 123.086 122.820 0.051 0.000 1.902 101 A HA -0.119 4.201 4.320 0.001 0.000 0.217 101 A C 1.797 179.383 177.584 0.003 0.000 1.181 101 A CA 2.147 54.217 52.037 0.055 0.000 0.623 101 A CB -1.157 17.858 19.000 0.024 0.000 0.818 101 A HN 0.414 nan 8.150 nan 0.000 0.443 102 D N -1.529 118.813 120.400 -0.097 0.000 2.479 102 D HA 0.502 5.142 4.640 0.001 0.000 0.218 102 D C -0.162 176.026 176.300 -0.186 0.000 1.177 102 D CA 0.446 54.367 54.000 -0.133 0.000 0.830 102 D CB 0.355 41.076 40.800 -0.132 0.000 1.014 102 D HN 0.173 nan 8.370 nan 0.000 0.503 103 V N 0.820 120.627 119.914 -0.179 0.000 2.638 103 V HA 0.406 4.526 4.120 0.001 0.000 0.306 103 V C 0.245 176.372 176.094 0.054 0.000 1.052 103 V CA -1.076 61.142 62.300 -0.136 0.000 0.885 103 V CB 1.905 33.514 31.823 -0.357 0.000 0.999 103 V HN 0.240 nan 8.190 nan 0.000 0.424 104 V N 3.762 123.680 119.914 0.007 0.000 2.529 104 V HA 0.077 4.198 4.120 0.001 0.000 0.292 104 V C 1.224 177.387 176.094 0.114 0.000 1.028 104 V CA 0.373 62.665 62.300 -0.015 0.000 1.074 104 V CB 1.376 33.185 31.823 -0.022 0.000 0.958 104 V HN 1.090 nan 8.190 nan 0.000 0.481 105 S N 2.209 117.930 115.700 0.035 0.000 3.122 105 S HA 0.083 4.553 4.470 0.001 0.000 0.249 105 S C 0.659 175.297 174.600 0.064 0.000 1.334 105 S CA -0.262 57.874 58.200 -0.107 0.000 1.251 105 S CB -1.025 61.997 63.200 -0.298 0.000 1.034 105 S HN 0.960 nan 8.310 nan 0.000 0.478 106 T N -1.424 113.189 114.554 0.099 0.000 2.802 106 T HA 0.162 4.513 4.350 0.001 0.000 0.305 106 T C 1.395 176.168 174.700 0.122 0.000 1.053 106 T CA -0.111 62.072 62.100 0.139 0.000 1.058 106 T CB 0.339 69.289 68.868 0.137 0.000 0.988 106 T HN 0.268 nan 8.240 nan 0.000 0.539 107 T N 1.209 115.842 114.554 0.131 0.000 2.788 107 T HA -0.100 4.250 4.350 0.001 0.000 0.268 107 T C 1.798 176.553 174.700 0.092 0.000 1.044 107 T CA 1.707 63.877 62.100 0.116 0.000 1.139 107 T CB -0.415 68.514 68.868 0.102 0.000 0.867 107 T HN 0.749 nan 8.240 nan 0.000 0.454 108 E N 1.553 121.799 120.200 0.076 0.000 2.049 108 E HA -0.127 4.224 4.350 0.001 0.000 0.198 108 E C 2.252 178.874 176.600 0.036 0.000 1.007 108 E CA 1.164 57.588 56.400 0.039 0.000 0.809 108 E CB -0.246 29.472 29.700 0.030 0.000 0.749 108 E HN 0.318 nan 8.360 nan 0.000 0.450 109 N N -0.220 118.547 118.700 0.111 0.000 2.396 109 N HA -0.073 4.667 4.740 0.001 0.000 0.180 109 N C 1.623 177.334 175.510 0.336 0.000 1.028 109 N CA 0.528 53.705 53.050 0.211 0.000 0.893 109 N CB 0.026 38.706 38.487 0.321 0.000 0.967 109 N HN 0.025 nan 8.380 nan 0.000 0.440 110 V N 1.145 121.210 119.914 0.253 0.000 2.453 110 V HA -0.113 4.008 4.120 0.001 0.000 0.247 110 V C 2.352 178.580 176.094 0.224 0.000 1.048 110 V CA 1.598 64.049 62.300 0.252 0.000 1.049 110 V CB -0.792 31.038 31.823 0.012 0.000 0.672 110 V HN 0.250 nan 8.190 nan 0.000 0.457 111 A N -0.147 122.757 122.820 0.139 0.000 1.898 111 A HA -0.137 4.183 4.320 0.001 0.000 0.216 111 A C 2.377 180.015 177.584 0.090 0.000 1.181 111 A CA 1.983 54.099 52.037 0.132 0.000 0.620 111 A CB -0.592 18.470 19.000 0.103 0.000 0.819 111 A HN 0.330 nan 8.150 nan 0.000 0.442 112 V N -1.330 118.520 119.914 -0.106 0.000 2.358 112 V HA -0.263 3.858 4.120 0.001 0.000 0.246 112 V C 2.347 178.437 176.094 -0.005 0.000 1.047 112 V CA 1.992 64.120 62.300 -0.286 0.000 1.035 112 V CB -1.073 30.486 31.823 -0.440 0.000 0.658 112 V HN 0.724 nan 8.190 nan 0.000 0.452 113 Y N 0.735 120.972 120.300 -0.105 0.000 2.128 113 Y HA -0.273 4.277 4.550 0.001 0.000 0.284 113 Y C 2.249 178.065 175.900 -0.141 0.000 1.154 113 Y CA 1.963 59.882 58.100 -0.303 0.000 1.149 113 Y CB -0.256 37.984 38.460 -0.367 0.000 0.976 113 Y HN 0.184 nan 8.280 nan 0.000 0.505 114 I N -0.720 119.853 120.570 0.005 0.000 2.226 114 I HA -0.325 3.845 4.170 0.001 0.000 0.245 114 I C 2.509 178.613 176.117 -0.023 0.000 1.100 114 I CA 1.388 62.658 61.300 -0.049 0.000 1.374 114 I CB -0.697 37.370 38.000 0.113 0.000 1.057 114 I HN 0.534 nan 8.210 nan 0.000 0.413 115 W N 2.640 123.909 121.300 -0.053 0.000 2.317 115 W HA -0.264 4.396 4.660 0.000 0.000 0.318 115 W C 1.965 178.433 176.519 -0.085 0.000 1.227 115 W CA 1.984 59.331 57.345 0.004 0.000 1.269 115 W CB -0.455 29.143 29.460 0.230 0.000 1.155 115 W HN 0.215 nan 8.180 nan 0.000 0.484 116 D N 0.091 120.573 120.400 0.137 0.000 2.144 116 D HA -0.184 4.456 4.640 0.001 0.000 0.200 116 D C 1.726 177.891 176.300 -0.225 0.000 0.978 116 D CA 1.365 55.356 54.000 -0.015 0.000 0.833 116 D CB -0.766 39.994 40.800 -0.067 0.000 0.961 116 D HN 0.121 nan 8.370 nan 0.000 0.470 117 N N 0.224 118.698 118.700 -0.378 0.000 2.120 117 N HA -0.065 4.675 4.740 0.001 0.000 0.188 117 N C 1.964 177.308 175.510 -0.277 0.000 1.024 117 N CA 0.473 53.292 53.050 -0.383 0.000 0.852 117 N CB -0.348 37.826 38.487 -0.521 0.000 1.003 117 N HN 0.214 nan 8.380 nan 0.000 0.424 118 L N 0.681 121.734 121.223 -0.282 0.000 2.093 118 L HA -0.112 4.228 4.340 0.001 0.000 0.208 118 L C 2.171 178.822 176.870 -0.365 0.000 1.085 118 L CA 0.895 55.554 54.840 -0.301 0.000 0.755 118 L CB -0.338 41.537 42.059 -0.307 0.000 0.904 118 L HN 0.160 nan 8.230 nan 0.000 0.435 119 Q N 0.405 119.968 119.800 -0.395 0.000 2.291 119 Q HA -0.182 4.159 4.340 0.001 0.000 0.206 119 Q C 2.068 177.924 176.000 -0.240 0.000 0.976 119 Q CA 1.184 56.773 55.803 -0.356 0.000 0.875 119 Q CB -0.051 28.499 28.738 -0.313 0.000 0.927 119 Q HN 0.546 nan 8.270 nan 0.000 0.450 120 K N 0.016 120.293 120.400 -0.205 0.000 2.155 120 K HA -0.060 4.261 4.320 0.001 0.000 0.203 120 K C 2.262 178.767 176.600 -0.159 0.000 1.052 120 K CA 1.231 57.427 56.287 -0.151 0.000 0.948 120 K CB -0.160 32.264 32.500 -0.126 0.000 0.728 120 K HN 0.145 nan 8.250 nan 0.000 0.448 121 V N 1.244 121.029 119.914 -0.215 0.000 2.379 121 V HA 0.058 4.178 4.120 0.001 0.000 0.243 121 V C 1.114 176.930 176.094 -0.463 0.000 1.035 121 V CA 0.943 63.090 62.300 -0.256 0.000 1.035 121 V CB -0.302 31.382 31.823 -0.232 0.000 0.673 121 V HN 0.025 nan 8.190 nan 0.000 0.457 122 L N 1.504 122.391 121.223 -0.561 0.000 2.426 122 L HA 0.326 4.666 4.340 0.001 0.000 0.271 122 L C -1.936 174.746 176.870 -0.314 0.000 1.169 122 L CA -1.722 52.765 54.840 -0.588 0.000 0.836 122 L CB 0.426 42.188 42.059 -0.496 0.000 1.112 122 L HN 0.217 nan 8.230 nan 0.000 0.465 123 P HA -0.023 nan 4.420 nan 0.000 0.262 123 P C -0.373 176.864 177.300 -0.105 0.000 1.182 123 P CA -0.235 62.797 63.100 -0.113 0.000 0.761 123 P CB 0.197 31.861 31.700 -0.059 0.000 0.795 124 V N 3.254 123.123 119.914 -0.075 0.000 2.790 124 V HA 0.049 4.169 4.120 0.001 0.000 0.304 124 V C 1.820 177.901 176.094 -0.021 0.000 1.142 124 V CA 2.094 64.363 62.300 -0.051 0.000 1.282 124 V CB -0.604 31.205 31.823 -0.024 0.000 0.877 124 V HN 1.079 nan 8.190 nan 0.000 0.504 125 G N 3.153 111.952 108.800 -0.002 0.000 2.179 125 G HA2 -0.238 3.723 3.960 0.001 0.000 0.260 125 G HA3 -0.238 3.723 3.960 0.001 0.000 0.260 125 G C 0.480 175.461 174.900 0.134 0.000 0.977 125 G CA 0.336 45.480 45.100 0.074 0.000 0.641 125 G HN 0.727 nan 8.290 nan 0.000 0.533 126 V N -0.033 119.900 119.914 0.032 0.000 2.685 126 V HA 0.326 4.446 4.120 0.001 0.000 0.244 126 V C 1.451 177.507 176.094 -0.062 0.000 1.054 126 V CA 0.957 63.291 62.300 0.056 0.000 1.076 126 V CB 0.034 31.851 31.823 -0.009 0.000 0.725 126 V HN 0.403 nan 8.190 nan 0.000 0.467 127 L N -0.246 120.850 121.223 -0.212 0.000 2.462 127 L HA 0.076 4.417 4.340 0.001 0.000 0.272 127 L C 0.544 177.236 176.870 -0.297 0.000 1.166 127 L CA 0.692 55.318 54.840 -0.357 0.000 0.880 127 L CB 0.337 41.959 42.059 -0.729 0.000 1.142 127 L HN 0.322 nan 8.230 nan 0.000 0.473 128 Y N 5.028 125.112 120.300 -0.360 0.000 2.609 128 Y HA 0.361 4.912 4.550 0.001 0.000 0.281 128 Y C 0.426 176.385 175.900 0.098 0.000 1.132 128 Y CA 0.267 58.195 58.100 -0.286 0.000 1.264 128 Y CB 0.438 38.628 38.460 -0.449 0.000 1.325 128 Y HN 0.614 nan 8.280 nan 0.000 0.514 129 K N 0.627 121.064 120.400 0.062 0.000 2.557 129 K HA 0.537 4.857 4.320 0.001 0.000 0.261 129 K C -2.330 174.383 176.600 0.188 0.000 0.932 129 K CA -0.647 55.673 56.287 0.056 0.000 0.829 129 K CB 2.184 34.612 32.500 -0.119 0.000 1.358 129 K HN -0.182 nan 8.250 nan 0.000 0.430 130 V N 3.801 123.874 119.914 0.265 0.000 2.487 130 V HA 0.430 4.550 4.120 0.001 0.000 0.298 130 V C -0.692 175.508 176.094 0.177 0.000 1.028 130 V CA -0.734 61.716 62.300 0.251 0.000 0.860 130 V CB 1.676 33.722 31.823 0.372 0.000 0.991 130 V HN 0.678 nan 8.190 nan 0.000 0.427 131 K N 4.063 124.551 120.400 0.147 0.000 2.376 131 K HA 0.772 5.093 4.320 0.001 0.000 0.257 131 K C -1.761 174.914 176.600 0.124 0.000 0.939 131 K CA -0.469 55.869 56.287 0.085 0.000 0.809 131 K CB 2.073 34.605 32.500 0.053 0.000 1.121 131 K HN 0.471 nan 8.250 nan 0.000 0.425 132 V N 5.099 125.056 119.914 0.072 0.000 2.444 132 V HA 0.319 4.440 4.120 0.001 0.000 0.294 132 V C -1.274 174.864 176.094 0.073 0.000 1.022 132 V CA -0.853 61.542 62.300 0.157 0.000 0.850 132 V CB 1.060 32.994 31.823 0.185 0.000 0.992 132 V HN 0.641 nan 8.190 nan 0.000 0.426 133 Y N 2.475 122.814 120.300 0.064 0.000 2.404 133 Y HA 0.283 4.833 4.550 0.000 0.000 0.344 133 Y C 1.307 177.154 175.900 -0.088 0.000 0.970 133 Y CA -0.373 57.722 58.100 -0.008 0.000 1.180 133 Y CB 1.172 39.617 38.460 -0.025 0.000 1.138 133 Y HN 0.756 nan 8.280 nan 0.000 0.510 134 E N 1.675 121.846 120.200 -0.048 0.000 2.107 134 E HA -0.083 4.268 4.350 0.001 0.000 0.191 134 E C 0.427 176.749 176.600 -0.464 0.000 0.982 134 E CA 1.228 57.362 56.400 -0.443 0.000 0.809 134 E CB 0.455 29.901 29.700 -0.423 0.000 0.756 134 E HN 0.730 nan 8.360 nan 0.000 0.459 135 T N -3.079 111.372 114.554 -0.172 0.000 2.778 135 T HA 0.153 4.503 4.350 0.001 0.000 0.293 135 T C 0.268 174.998 174.700 0.050 0.000 1.144 135 T CA -0.574 61.481 62.100 -0.075 0.000 1.010 135 T CB 1.103 69.945 68.868 -0.044 0.000 1.325 135 T HN -0.235 nan 8.240 nan 0.000 0.515 136 D N 0.613 121.034 120.400 0.036 0.000 2.190 136 D HA -0.086 4.554 4.640 0.001 0.000 0.200 136 D C 1.279 177.666 176.300 0.144 0.000 0.992 136 D CA 1.282 55.329 54.000 0.078 0.000 0.854 136 D CB -0.067 40.745 40.800 0.019 0.000 0.936 136 D HN 0.486 nan 8.370 nan 0.000 0.462 137 N N 0.103 118.851 118.700 0.081 0.000 2.220 137 N HA 0.010 4.750 4.740 0.001 0.000 0.195 137 N C -0.540 174.989 175.510 0.031 0.000 1.123 137 N CA 0.042 53.126 53.050 0.057 0.000 0.874 137 N CB 0.491 38.997 38.487 0.031 0.000 0.995 137 N HN 0.054 nan 8.380 nan 0.000 0.498 138 N N 0.843 119.553 118.700 0.018 0.000 2.483 138 N HA 0.432 5.172 4.740 0.001 0.000 0.267 138 N C -0.862 174.611 175.510 -0.061 0.000 0.998 138 N CA -0.165 52.872 53.050 -0.022 0.000 0.918 138 N CB 1.834 40.300 38.487 -0.035 0.000 1.215 138 N HN -0.002 nan 8.380 nan 0.000 0.500 139 I N 0.927 121.430 120.570 -0.112 0.000 2.647 139 I HA 0.514 4.685 4.170 0.001 0.000 0.295 139 I C -0.581 175.455 176.117 -0.135 0.000 1.078 139 I CA -1.139 60.024 61.300 -0.228 0.000 1.048 139 I CB 2.390 40.150 38.000 -0.401 0.000 1.239 139 I HN -0.054 nan 8.210 nan 0.000 0.421 140 V N 5.874 125.721 119.914 -0.111 0.000 2.604 140 V HA 0.497 4.617 4.120 0.001 0.000 0.305 140 V C -0.417 175.658 176.094 -0.033 0.000 1.043 140 V CA -0.694 61.581 62.300 -0.042 0.000 0.888 140 V CB 2.468 34.298 31.823 0.013 0.000 0.995 140 V HN 0.406 nan 8.190 nan 0.000 0.429 141 V N 4.689 124.596 119.914 -0.013 0.000 2.487 141 V HA 0.469 4.590 4.120 0.001 0.000 0.298 141 V C -1.294 174.831 176.094 0.052 0.000 1.028 141 V CA -0.725 61.578 62.300 0.005 0.000 0.860 141 V CB 1.743 33.543 31.823 -0.038 0.000 0.991 141 V HN 0.764 nan 8.190 nan 0.000 0.427 142 Y N 4.028 124.268 120.300 -0.099 0.000 2.376 142 Y HA 0.514 5.064 4.550 0.000 0.000 0.340 142 Y C 0.596 176.297 175.900 -0.332 0.000 0.965 142 Y CA -0.976 56.996 58.100 -0.214 0.000 1.078 142 Y CB 2.083 40.428 38.460 -0.193 0.000 1.193 142 Y HN 0.616 nan 8.280 nan 0.000 0.452 143 K N 3.389 123.156 120.400 -1.055 0.000 2.447 143 K HA 0.331 4.651 4.320 0.001 0.000 0.205 143 K C 0.804 176.510 176.600 -1.489 0.000 1.059 143 K CA 0.439 56.135 56.287 -0.986 0.000 1.065 143 K CB 0.968 33.116 32.500 -0.586 0.000 0.885 143 K HN 1.000 nan 8.250 nan 0.000 0.545 144 G N 1.605 108.888 108.800 -2.527 0.000 2.157 144 G HA2 -0.265 3.695 3.960 0.001 0.000 0.239 144 G HA3 -0.265 3.695 3.960 0.001 0.000 0.239 144 G C -0.112 174.305 174.900 -0.804 0.000 0.982 144 G CA -0.003 43.970 45.100 -1.879 0.000 0.650 144 G HN 0.353 nan 8.290 nan 0.000 0.527 145 E N 0.000 119.785 120.200 -0.692 0.000 2.725 145 E HA 0.000 4.350 4.350 0.001 0.000 0.291 145 E CA 0.000 56.224 56.400 -0.293 0.000 0.976 145 E CB 0.000 29.562 29.700 -0.230 0.000 0.812 145 E HN 0.000 nan 8.360 nan 0.000 0.440