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 2gjv_1_C DATA FIRST_RESID -1 DATA SEQUENCE NAMETLSVIH TVANRLRELN PDMDIHISST DAKVYIPTGQ QVTVLIHYCG DATA SEQUENCE SVFAEPENTD ATVQKQLIRI SATVIVPQIS DAINALDRLR RSLGGIELPD DATA SEQUENCE CDRPLWLESE KYIGDAANFC RYALDMTAST LFIAEQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.499 175.510 -0.018 0.000 1.280 -1 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 -1 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 0 A N 2.169 124.980 122.820 -0.015 0.000 2.462 0 A HA 0.261 4.581 4.320 0.000 0.000 0.243 0 A C 0.585 178.177 177.584 0.013 0.000 1.076 0 A CA 0.042 52.081 52.037 0.003 0.000 0.773 0 A CB 0.372 19.381 19.000 0.015 0.000 1.010 0 A HN 0.634 nan 8.150 nan 0.000 0.493 1 M N 1.901 121.517 119.600 0.027 0.000 2.238 1 M HA 0.110 4.590 4.480 0.000 0.000 0.350 1 M C -0.412 175.884 176.300 -0.005 0.000 1.321 1 M CA 0.771 56.075 55.300 0.005 0.000 1.097 1 M CB -0.349 32.255 32.600 0.005 0.000 1.713 1 M HN 0.720 nan 8.290 nan 0.000 0.455 2 E N 3.751 123.931 120.200 -0.033 0.000 2.055 2 E HA 0.189 4.539 4.350 0.000 0.000 0.274 2 E C 0.746 177.278 176.600 -0.115 0.000 0.949 2 E CA -0.358 56.008 56.400 -0.056 0.000 0.775 2 E CB 0.884 30.562 29.700 -0.037 0.000 1.097 2 E HN 0.688 nan 8.360 nan 0.000 0.404 3 T N 2.536 116.984 114.554 -0.177 0.000 2.699 3 T HA -0.214 4.136 4.350 0.000 0.000 0.268 3 T C 1.635 176.146 174.700 -0.315 0.000 1.036 3 T CA 0.896 62.808 62.100 -0.314 0.000 1.147 3 T CB -0.034 68.512 68.868 -0.537 0.000 0.862 3 T HN 0.261 nan 8.240 nan 0.000 0.446 4 L N 1.023 122.075 121.223 -0.286 0.000 2.141 4 L HA 0.059 4.399 4.340 0.000 0.000 0.209 4 L C 2.612 179.244 176.870 -0.396 0.000 1.094 4 L CA 1.469 56.085 54.840 -0.372 0.000 0.763 4 L CB -0.951 40.915 42.059 -0.321 0.000 0.908 4 L HN 0.190 nan 8.230 nan 0.000 0.437 5 S N -1.642 113.954 115.700 -0.173 0.000 2.382 5 S HA -0.132 4.338 4.470 0.000 0.000 0.228 5 S C 1.956 176.534 174.600 -0.037 0.000 1.027 5 S CA 1.354 59.535 58.200 -0.032 0.000 0.991 5 S CB -0.236 62.961 63.200 -0.003 0.000 0.823 5 S HN 0.302 nan 8.310 nan 0.000 0.469 6 V N 2.622 122.482 119.914 -0.091 0.000 2.307 6 V HA -0.138 3.982 4.120 0.000 0.000 0.245 6 V C 2.375 178.433 176.094 -0.060 0.000 1.045 6 V CA 1.491 63.748 62.300 -0.071 0.000 1.024 6 V CB -0.557 31.210 31.823 -0.093 0.000 0.651 6 V HN 0.490 nan 8.190 nan 0.000 0.449 7 I N 0.017 120.516 120.570 -0.119 0.000 2.208 7 I HA -0.269 3.901 4.170 0.000 0.000 0.245 7 I C 2.382 178.488 176.117 -0.018 0.000 1.097 7 I CA 2.032 63.277 61.300 -0.091 0.000 1.363 7 I CB -1.511 36.394 38.000 -0.159 0.000 1.051 7 I HN 0.478 nan 8.210 nan 0.000 0.413 8 H N 0.179 119.233 119.070 -0.028 0.000 2.387 8 H HA -0.119 4.437 4.556 0.000 0.000 0.299 8 H C 2.242 177.559 175.328 -0.019 0.000 1.090 8 H CA 1.683 57.717 56.048 -0.023 0.000 1.332 8 H CB 0.059 29.806 29.762 -0.025 0.000 1.386 8 H HN 0.279 nan 8.280 nan 0.000 0.516 9 T N 0.120 114.734 114.554 0.100 0.000 2.746 9 T HA -0.142 4.208 4.350 0.000 0.000 0.267 9 T C 2.278 177.001 174.700 0.037 0.000 1.039 9 T CA 1.152 63.282 62.100 0.049 0.000 1.142 9 T CB -0.332 68.551 68.868 0.025 0.000 0.866 9 T HN 0.093 nan 8.240 nan 0.000 0.444 10 V N 1.752 121.686 119.914 0.034 0.000 2.261 10 V HA -0.186 3.935 4.120 0.000 0.000 0.246 10 V C 2.908 179.021 176.094 0.033 0.000 1.047 10 V CA 1.796 64.114 62.300 0.030 0.000 1.015 10 V CB -1.294 30.546 31.823 0.028 0.000 0.642 10 V HN 0.534 nan 8.190 nan 0.000 0.446 11 A N 0.456 123.303 122.820 0.045 0.000 1.865 11 A HA -0.323 3.997 4.320 0.000 0.000 0.217 11 A C 2.082 179.676 177.584 0.016 0.000 1.191 11 A CA 2.541 54.599 52.037 0.035 0.000 0.623 11 A CB -0.990 18.047 19.000 0.062 0.000 0.826 11 A HN 0.635 nan 8.150 nan 0.000 0.444 12 N N -0.590 118.121 118.700 0.019 0.000 2.069 12 N HA -0.246 4.494 4.740 0.000 0.000 0.191 12 N C 1.899 177.410 175.510 0.002 0.000 1.031 12 N CA 2.011 55.061 53.050 -0.001 0.000 0.852 12 N CB -0.241 38.244 38.487 -0.003 0.000 1.018 12 N HN 0.377 nan 8.380 nan 0.000 0.423 13 R N 0.190 120.696 120.500 0.010 0.000 2.096 13 R HA -0.081 4.259 4.340 0.000 0.000 0.240 13 R C 1.984 178.289 176.300 0.009 0.000 1.139 13 R CA 1.305 57.412 56.100 0.011 0.000 0.952 13 R CB -1.156 29.154 30.300 0.016 0.000 0.854 13 R HN 0.373 nan 8.270 nan 0.000 0.436 14 L N 0.789 122.019 121.223 0.011 0.000 2.046 14 L HA -0.058 4.282 4.340 0.000 0.000 0.208 14 L C 2.195 179.066 176.870 0.003 0.000 1.077 14 L CA 1.833 56.679 54.840 0.010 0.000 0.747 14 L CB -0.459 41.608 42.059 0.014 0.000 0.896 14 L HN 0.204 nan 8.230 nan 0.000 0.432 15 R N -0.715 119.782 120.500 -0.006 0.000 2.092 15 R HA -0.126 4.214 4.340 0.000 0.000 0.231 15 R C 2.052 178.347 176.300 -0.009 0.000 1.119 15 R CA 1.471 57.563 56.100 -0.014 0.000 0.970 15 R CB -0.326 29.958 30.300 -0.027 0.000 0.864 15 R HN 0.511 nan 8.270 nan 0.000 0.440 16 E N 0.684 120.880 120.200 -0.006 0.000 2.106 16 E HA -0.120 4.230 4.350 0.000 0.000 0.192 16 E C 1.847 178.447 176.600 0.000 0.000 0.984 16 E CA 0.881 57.279 56.400 -0.004 0.000 0.806 16 E CB 0.056 29.754 29.700 -0.003 0.000 0.750 16 E HN 0.321 nan 8.360 nan 0.000 0.458 17 L N 0.456 121.681 121.223 0.003 0.000 2.509 17 L HA 0.078 4.418 4.340 0.000 0.000 0.222 17 L C 0.442 177.317 176.870 0.007 0.000 1.123 17 L CA 0.252 55.096 54.840 0.006 0.000 0.856 17 L CB 0.024 42.089 42.059 0.009 0.000 0.985 17 L HN 0.019 nan 8.230 nan 0.000 0.456 18 N N 0.648 119.352 118.700 0.006 0.000 2.750 18 N HA 0.170 4.910 4.740 0.000 0.000 0.253 18 N C -2.036 173.477 175.510 0.005 0.000 1.408 18 N CA -0.747 52.308 53.050 0.009 0.000 0.780 18 N CB 1.337 39.831 38.487 0.012 0.000 1.191 18 N HN -0.035 nan 8.380 nan 0.000 0.511 19 P HA -0.040 nan 4.420 nan 0.000 0.222 19 P C 0.146 177.449 177.300 0.004 0.000 1.147 19 P CA 1.121 64.222 63.100 0.001 0.000 0.790 19 P CB 0.540 32.240 31.700 0.002 0.000 0.780 20 D N -1.024 119.383 120.400 0.011 0.000 2.340 20 D HA 0.169 4.809 4.640 0.000 0.000 0.217 20 D C 0.864 177.179 176.300 0.025 0.000 1.081 20 D CA 0.266 54.277 54.000 0.018 0.000 0.842 20 D CB -0.020 40.793 40.800 0.021 0.000 0.934 20 D HN 0.272 nan 8.370 nan 0.000 0.511 21 M N 0.324 119.936 119.600 0.020 0.000 2.367 21 M HA 0.182 4.662 4.480 0.000 0.000 0.339 21 M C -0.281 176.027 176.300 0.012 0.000 1.177 21 M CA -0.610 54.706 55.300 0.026 0.000 1.068 21 M CB 1.547 34.161 32.600 0.024 0.000 1.602 21 M HN -0.335 nan 8.290 nan 0.000 0.457 22 D N 2.976 123.395 120.400 0.031 0.000 2.412 22 D HA 0.327 4.967 4.640 0.000 0.000 0.224 22 D C -1.130 175.150 176.300 -0.033 0.000 1.093 22 D CA -0.255 53.746 54.000 0.002 0.000 0.850 22 D CB 0.611 41.479 40.800 0.113 0.000 1.046 22 D HN 0.242 nan 8.370 nan 0.000 0.507 23 I N 4.590 125.060 120.570 -0.168 0.000 2.336 23 I HA 0.292 4.462 4.170 0.000 0.000 0.292 23 I C 0.296 176.215 176.117 -0.330 0.000 0.991 23 I CA -0.475 60.739 61.300 -0.143 0.000 1.227 23 I CB 0.913 38.865 38.000 -0.080 0.000 1.366 23 I HN 0.420 nan 8.210 nan 0.000 0.466 24 H N 6.154 125.188 119.070 -0.061 0.000 2.821 24 H HA 0.557 5.114 4.556 0.000 0.000 0.373 24 H C -0.770 174.519 175.328 -0.064 0.000 1.165 24 H CA -0.658 55.344 56.048 -0.076 0.000 1.154 24 H CB 3.211 32.871 29.762 -0.169 0.000 1.765 24 H HN 0.387 nan 8.280 nan 0.000 0.549 25 I N 1.965 122.597 120.570 0.103 0.000 2.428 25 I HA 0.110 4.280 4.170 0.000 0.000 0.279 25 I C 0.211 176.366 176.117 0.064 0.000 1.040 25 I CA -0.076 61.269 61.300 0.074 0.000 1.171 25 I CB 1.133 39.181 38.000 0.081 0.000 1.312 25 I HN 0.249 nan 8.210 nan 0.000 0.470 26 S N 2.494 118.197 115.700 0.005 0.000 2.681 26 S HA 0.361 4.831 4.470 0.000 0.000 0.299 26 S C 1.177 175.776 174.600 -0.002 0.000 1.113 26 S CA -0.274 57.903 58.200 -0.038 0.000 1.013 26 S CB 1.591 64.656 63.200 -0.225 0.000 1.076 26 S HN 0.649 nan 8.310 nan 0.000 0.534 27 S N 1.480 117.187 115.700 0.012 0.000 2.470 27 S HA 0.102 4.572 4.470 0.000 0.000 0.225 27 S C 0.675 175.276 174.600 0.001 0.000 1.006 27 S CA 0.151 58.366 58.200 0.025 0.000 0.934 27 S CB -0.500 62.719 63.200 0.033 0.000 0.778 27 S HN 0.648 nan 8.310 nan 0.000 0.517 28 T N 3.281 117.832 114.554 -0.006 0.000 2.897 28 T HA 0.269 4.619 4.350 0.000 0.000 0.294 28 T C -0.441 174.219 174.700 -0.066 0.000 1.004 28 T CA -0.390 61.714 62.100 0.006 0.000 1.106 28 T CB 0.959 69.906 68.868 0.131 0.000 0.949 28 T HN 0.247 nan 8.240 nan 0.000 0.520 29 D N 1.060 121.414 120.400 -0.077 0.000 2.414 29 D HA 0.193 4.833 4.640 0.000 0.000 0.242 29 D C 0.995 177.242 176.300 -0.088 0.000 1.129 29 D CA -0.384 53.532 54.000 -0.141 0.000 0.885 29 D CB 1.046 41.776 40.800 -0.115 0.000 1.198 29 D HN 0.542 nan 8.370 nan 0.000 0.437 30 A N 4.358 127.097 122.820 -0.135 0.000 2.172 30 A HA -0.131 4.189 4.320 0.000 0.000 0.216 30 A C 1.929 179.485 177.584 -0.047 0.000 1.154 30 A CA 1.133 53.119 52.037 -0.085 0.000 0.701 30 A CB -0.297 18.639 19.000 -0.105 0.000 0.789 30 A HN 0.664 nan 8.150 nan 0.000 0.465 31 K N 0.013 120.371 120.400 -0.069 0.000 2.228 31 K HA -0.046 4.274 4.320 0.000 0.000 0.202 31 K C 1.439 178.016 176.600 -0.038 0.000 1.051 31 K CA 1.591 57.834 56.287 -0.073 0.000 0.960 31 K CB -0.023 32.423 32.500 -0.090 0.000 0.743 31 K HN 0.446 nan 8.250 nan 0.000 0.458 32 V N -2.416 117.489 119.914 -0.016 0.000 3.570 32 V HA 0.160 4.281 4.120 0.000 0.000 0.257 32 V C 0.642 176.739 176.094 0.004 0.000 1.272 32 V CA -0.619 61.677 62.300 -0.007 0.000 1.079 32 V CB -0.899 30.914 31.823 -0.016 0.000 0.829 32 V HN 0.125 nan 8.190 nan 0.000 0.454 33 Y N 2.353 122.586 120.300 -0.111 0.000 2.810 33 Y HA 0.315 4.865 4.550 0.000 0.000 0.332 33 Y C 0.171 175.954 175.900 -0.195 0.000 1.243 33 Y CA 0.074 58.086 58.100 -0.147 0.000 1.537 33 Y CB 0.168 38.527 38.460 -0.169 0.000 1.265 33 Y HN 0.257 nan 8.280 nan 0.000 0.572 34 I N 9.493 129.575 120.570 -0.814 0.000 2.354 34 I HA 0.279 4.449 4.170 0.000 0.000 0.286 34 I C -2.239 173.310 176.117 -0.946 0.000 1.007 34 I CA -2.205 58.685 61.300 -0.683 0.000 1.167 34 I CB 1.162 38.980 38.000 -0.302 0.000 1.320 34 I HN 0.535 nan 8.210 nan 0.000 0.458 35 P HA 0.060 nan 4.420 nan 0.000 0.264 35 P C 0.618 177.766 177.300 -0.253 0.000 1.193 35 P CA 0.109 62.935 63.100 -0.457 0.000 0.763 35 P CB 0.603 32.032 31.700 -0.452 0.000 0.810 36 T N 0.348 114.823 114.554 -0.131 0.000 3.023 36 T HA 0.098 4.448 4.350 0.000 0.000 0.266 36 T C 1.099 175.811 174.700 0.020 0.000 1.093 36 T CA 1.062 63.131 62.100 -0.051 0.000 1.129 36 T CB -0.061 68.793 68.868 -0.024 0.000 0.899 36 T HN 0.569 nan 8.240 nan 0.000 0.491 37 G N 0.126 108.954 108.800 0.047 0.000 3.119 37 G HA2 0.466 4.426 3.960 0.000 0.000 0.206 37 G HA3 0.466 4.426 3.960 0.000 0.000 0.206 37 G C -0.069 174.896 174.900 0.108 0.000 1.313 37 G CA -0.458 44.686 45.100 0.075 0.000 1.010 37 G HN 0.204 nan 8.290 nan 0.000 0.578 38 Q N -0.852 119.010 119.800 0.103 0.000 2.246 38 Q HA 0.162 4.502 4.340 0.000 0.000 0.222 38 Q C 0.618 176.686 176.000 0.113 0.000 0.851 38 Q CA -0.093 55.782 55.803 0.121 0.000 0.945 38 Q CB 0.863 29.656 28.738 0.091 0.000 1.122 38 Q HN 0.473 nan 8.270 nan 0.000 0.508 39 Q N 0.812 120.670 119.800 0.096 0.000 2.454 39 Q HA 0.132 4.472 4.340 0.000 0.000 0.247 39 Q C -0.329 175.732 176.000 0.102 0.000 1.028 39 Q CA -0.132 55.723 55.803 0.086 0.000 0.910 39 Q CB 1.144 29.925 28.738 0.072 0.000 1.276 39 Q HN 0.006 nan 8.270 nan 0.000 0.489 40 V N 2.372 122.340 119.914 0.091 0.000 2.540 40 V HA 0.005 4.125 4.120 0.000 0.000 0.297 40 V C 0.159 176.307 176.094 0.090 0.000 1.024 40 V CA 0.508 62.866 62.300 0.097 0.000 1.105 40 V CB 0.687 32.558 31.823 0.080 0.000 0.938 40 V HN 0.736 nan 8.190 nan 0.000 0.482 41 T N 5.040 119.651 114.554 0.095 0.000 2.823 41 T HA 0.635 4.986 4.350 0.000 0.000 0.279 41 T C -0.445 174.299 174.700 0.073 0.000 0.998 41 T CA -0.429 61.730 62.100 0.098 0.000 0.994 41 T CB 1.671 70.600 68.868 0.101 0.000 0.960 41 T HN 0.380 nan 8.240 nan 0.000 0.448 42 V N 4.359 124.314 119.914 0.067 0.000 2.577 42 V HA 0.470 4.590 4.120 0.000 0.000 0.303 42 V C -0.584 175.517 176.094 0.013 0.000 1.042 42 V CA -0.883 61.440 62.300 0.038 0.000 0.872 42 V CB 1.752 33.598 31.823 0.038 0.000 0.998 42 V HN 0.726 nan 8.190 nan 0.000 0.423 43 L N 5.626 126.829 121.223 -0.033 0.000 2.307 43 L HA 0.625 4.965 4.340 0.000 0.000 0.284 43 L C -0.642 176.228 176.870 0.001 0.000 1.023 43 L CA -0.469 54.330 54.840 -0.069 0.000 0.810 43 L CB 1.900 43.840 42.059 -0.197 0.000 1.231 43 L HN 0.491 nan 8.230 nan 0.000 0.423 44 I N 2.387 122.977 120.570 0.033 0.000 2.377 44 I HA 0.337 4.507 4.170 0.000 0.000 0.293 44 I C -0.663 175.533 176.117 0.132 0.000 0.987 44 I CA -0.452 60.890 61.300 0.071 0.000 1.185 44 I CB 1.590 39.622 38.000 0.054 0.000 1.341 44 I HN 0.567 nan 8.210 nan 0.000 0.455 45 H N 5.443 124.522 119.070 0.015 0.000 2.865 45 H HA 0.315 4.871 4.556 0.000 0.000 0.362 45 H C -1.627 173.742 175.328 0.069 0.000 1.114 45 H CA -0.623 55.441 56.048 0.026 0.000 1.208 45 H CB 1.434 31.189 29.762 -0.010 0.000 1.727 45 H HN 0.445 nan 8.280 nan 0.000 0.534 46 Y N 5.100 125.068 120.300 -0.553 0.000 2.404 46 Y HA 0.243 4.793 4.550 0.000 0.000 0.344 46 Y C 0.107 175.605 175.900 -0.670 0.000 0.995 46 Y CA -0.538 57.289 58.100 -0.454 0.000 1.201 46 Y CB 0.176 38.462 38.460 -0.289 0.000 1.151 46 Y HN 0.828 nan 8.280 nan 0.000 0.517 47 C N 3.854 122.698 119.300 -0.761 0.000 2.485 47 C HA 0.552 5.012 4.460 0.000 0.000 0.278 47 C C 1.201 175.755 174.990 -0.727 0.000 1.356 47 C CA 0.933 59.607 59.018 -0.574 0.000 1.747 47 C CB -1.171 26.425 27.740 -0.240 0.000 2.001 47 C HN 1.163 nan 8.230 nan 0.000 0.501 48 G N -0.855 107.246 108.800 -1.165 0.000 2.369 48 G HA2 0.363 4.323 3.960 0.000 0.000 0.295 48 G HA3 0.363 4.323 3.960 0.000 0.000 0.295 48 G C -1.356 173.301 174.900 -0.405 0.000 1.298 48 G CA -0.231 44.358 45.100 -0.853 0.000 0.940 48 G HN 0.184 nan 8.290 nan 0.000 0.536 49 S N -1.824 113.771 115.700 -0.175 0.000 2.595 49 S HA 0.813 5.283 4.470 0.000 0.000 0.281 49 S C -0.700 173.743 174.600 -0.261 0.000 1.117 49 S CA -0.617 57.447 58.200 -0.227 0.000 0.873 49 S CB 2.119 65.100 63.200 -0.364 0.000 1.108 49 S HN 1.164 nan 8.310 nan 0.000 0.477 50 V N 2.398 122.107 119.914 -0.341 0.000 2.487 50 V HA 0.550 4.670 4.120 0.000 0.000 0.298 50 V C -1.470 174.409 176.094 -0.357 0.000 1.028 50 V CA -0.551 61.625 62.300 -0.208 0.000 0.860 50 V CB 1.077 32.842 31.823 -0.097 0.000 0.991 50 V HN 0.785 nan 8.190 nan 0.000 0.427 51 F N 2.866 122.803 119.950 -0.021 0.000 2.427 51 F HA 0.749 5.276 4.527 0.000 0.000 0.346 51 F C 0.727 176.527 175.800 0.001 0.000 1.120 51 F CA -0.493 57.498 58.000 -0.014 0.000 1.033 51 F CB 1.575 40.548 39.000 -0.045 0.000 1.126 51 F HN 0.570 nan 8.300 nan 0.000 0.462 52 A N 2.739 125.661 122.820 0.170 0.000 2.351 52 A HA 0.400 4.720 4.320 0.000 0.000 0.257 52 A C 0.025 177.688 177.584 0.132 0.000 1.087 52 A CA -0.689 51.416 52.037 0.114 0.000 0.798 52 A CB 0.121 19.167 19.000 0.077 0.000 1.033 52 A HN 0.825 nan 8.150 nan 0.000 0.488 53 E N 1.550 121.805 120.200 0.090 0.000 2.390 53 E HA 0.368 4.718 4.350 0.000 0.000 0.261 53 E C -2.465 174.180 176.600 0.074 0.000 1.076 53 E CA -1.645 54.801 56.400 0.076 0.000 0.905 53 E CB -0.292 29.439 29.700 0.052 0.000 0.984 53 E HN 0.333 nan 8.360 nan 0.000 0.427 54 P HA -0.085 nan 4.420 nan 0.000 0.263 54 P C -0.212 177.114 177.300 0.044 0.000 1.175 54 P CA 0.327 63.464 63.100 0.061 0.000 0.761 54 P CB 0.411 32.141 31.700 0.050 0.000 0.794 55 E N 2.913 123.137 120.200 0.040 0.000 2.405 55 E HA -0.106 4.244 4.350 0.000 0.000 0.194 55 E C -0.040 176.574 176.600 0.023 0.000 1.149 55 E CA 0.156 56.574 56.400 0.030 0.000 0.933 55 E CB -1.335 28.382 29.700 0.028 0.000 1.028 55 E HN 0.283 nan 8.360 nan 0.000 0.487 56 N N 0.659 119.373 118.700 0.023 0.000 2.699 56 N HA -0.164 4.576 4.740 0.000 0.000 0.257 56 N C -1.449 174.069 175.510 0.013 0.000 1.077 56 N CA 1.212 54.272 53.050 0.017 0.000 0.702 56 N CB -1.334 37.162 38.487 0.016 0.000 0.886 56 N HN 0.326 nan 8.380 nan 0.000 0.549 57 T N -3.114 111.447 114.554 0.012 0.000 2.916 57 T HA 0.460 4.810 4.350 0.000 0.000 0.292 57 T C 0.722 175.425 174.700 0.005 0.000 1.064 57 T CA -0.706 61.398 62.100 0.007 0.000 1.011 57 T CB 1.319 70.191 68.868 0.006 0.000 1.152 57 T HN -0.115 nan 8.240 nan 0.000 0.510 58 D N 0.795 121.196 120.400 0.001 0.000 2.384 58 D HA 0.167 4.807 4.640 0.000 0.000 0.222 58 D C 0.792 177.089 176.300 -0.005 0.000 0.976 58 D CA 0.704 54.703 54.000 -0.002 0.000 0.915 58 D CB -0.328 40.470 40.800 -0.004 0.000 0.896 58 D HN 0.816 nan 8.370 nan 0.000 0.523 59 A N -0.160 122.656 122.820 -0.006 0.000 2.317 59 A HA 0.476 4.796 4.320 0.000 0.000 0.327 59 A C 0.127 177.707 177.584 -0.007 0.000 1.178 59 A CA -0.553 51.476 52.037 -0.014 0.000 0.817 59 A CB 0.949 19.936 19.000 -0.022 0.000 1.189 59 A HN -0.069 nan 8.150 nan 0.000 0.489 60 T N 2.579 117.126 114.554 -0.011 0.000 2.863 60 T HA 0.444 4.794 4.350 0.000 0.000 0.299 60 T C -0.370 174.327 174.700 -0.005 0.000 0.973 60 T CA 0.104 62.211 62.100 0.011 0.000 0.994 60 T CB -0.476 68.407 68.868 0.025 0.000 0.961 60 T HN 0.407 nan 8.240 nan 0.000 0.552 61 V N 4.584 124.512 119.914 0.023 0.000 2.588 61 V HA 0.448 4.568 4.120 0.000 0.000 0.304 61 V C -0.462 175.699 176.094 0.112 0.000 1.042 61 V CA -0.935 61.380 62.300 0.026 0.000 0.877 61 V CB 2.092 33.913 31.823 -0.005 0.000 0.996 61 V HN 0.722 nan 8.190 nan 0.000 0.425 62 Q N 3.255 123.184 119.800 0.215 0.000 2.323 62 Q HA 0.494 4.834 4.340 0.000 0.000 0.271 62 Q C -1.041 175.120 176.000 0.268 0.000 1.048 62 Q CA -0.845 55.116 55.803 0.263 0.000 0.792 62 Q CB 3.131 32.081 28.738 0.354 0.000 1.280 62 Q HN 0.567 nan 8.270 nan 0.000 0.441 63 K N 1.981 122.481 120.400 0.167 0.000 2.401 63 K HA 0.060 4.380 4.320 0.000 0.000 0.278 63 K C -0.353 176.294 176.600 0.079 0.000 1.018 63 K CA 0.219 56.566 56.287 0.100 0.000 0.981 63 K CB 0.718 33.243 32.500 0.042 0.000 0.933 63 K HN 0.473 nan 8.250 nan 0.000 0.477 64 Q N 3.301 123.090 119.800 -0.018 0.000 2.337 64 Q HA 0.323 4.663 4.340 0.000 0.000 0.270 64 Q C -1.831 174.038 176.000 -0.218 0.000 1.043 64 Q CA -0.898 54.753 55.803 -0.252 0.000 0.794 64 Q CB 1.340 29.917 28.738 -0.269 0.000 1.281 64 Q HN 0.388 nan 8.270 nan 0.000 0.446 65 L N 5.359 126.427 121.223 -0.260 0.000 2.294 65 L HA 0.491 4.831 4.340 0.000 0.000 0.283 65 L C -1.486 175.282 176.870 -0.171 0.000 1.015 65 L CA -0.327 54.409 54.840 -0.173 0.000 0.831 65 L CB 1.204 43.192 42.059 -0.118 0.000 1.217 65 L HN 0.643 nan 8.230 nan 0.000 0.420 66 I N 4.928 125.431 120.570 -0.111 0.000 2.365 66 I HA 0.412 4.582 4.170 0.000 0.000 0.291 66 I C 0.311 176.421 176.117 -0.012 0.000 1.004 66 I CA -0.017 61.272 61.300 -0.018 0.000 1.311 66 I CB 0.919 38.934 38.000 0.024 0.000 1.401 66 I HN 0.474 nan 8.210 nan 0.000 0.491 67 R N 6.439 126.925 120.500 -0.025 0.000 2.445 67 R HA 0.779 5.119 4.340 0.000 0.000 0.308 67 R C -1.071 175.210 176.300 -0.032 0.000 0.961 67 R CA -0.702 55.372 56.100 -0.044 0.000 0.862 67 R CB 1.667 31.915 30.300 -0.086 0.000 1.144 67 R HN 0.538 nan 8.270 nan 0.000 0.447 68 I N 1.452 122.027 120.570 0.007 0.000 2.569 68 I HA 0.215 4.385 4.170 0.000 0.000 0.290 68 I C -0.327 175.814 176.117 0.040 0.000 1.088 68 I CA -0.598 60.719 61.300 0.029 0.000 1.047 68 I CB 2.412 40.443 38.000 0.052 0.000 1.237 68 I HN 0.634 nan 8.210 nan 0.000 0.421 69 S N 4.313 120.050 115.700 0.062 0.000 2.537 69 S HA 0.913 5.383 4.470 0.000 0.000 0.301 69 S C -0.593 174.056 174.600 0.081 0.000 1.092 69 S CA -0.708 57.538 58.200 0.078 0.000 1.048 69 S CB 2.221 65.479 63.200 0.097 0.000 1.053 69 S HN 0.743 nan 8.310 nan 0.000 0.501 70 A N 2.061 124.921 122.820 0.066 0.000 2.332 70 A HA 0.702 5.022 4.320 0.000 0.000 0.300 70 A C -0.326 177.292 177.584 0.057 0.000 1.153 70 A CA -0.703 51.368 52.037 0.057 0.000 0.764 70 A CB 0.999 20.031 19.000 0.053 0.000 1.174 70 A HN 0.770 nan 8.150 nan 0.000 0.467 71 T N 2.579 117.158 114.554 0.040 0.000 2.786 71 T HA 0.512 4.862 4.350 0.000 0.000 0.283 71 T C 0.217 174.947 174.700 0.050 0.000 0.992 71 T CA -0.396 61.730 62.100 0.043 0.000 0.954 71 T CB 1.065 69.935 68.868 0.003 0.000 0.934 71 T HN 1.210 nan 8.240 nan 0.000 0.440 72 V N 2.460 122.430 119.914 0.093 0.000 2.583 72 V HA 0.653 4.773 4.120 0.000 0.000 0.287 72 V C -0.343 175.821 176.094 0.116 0.000 1.051 72 V CA -0.510 61.853 62.300 0.105 0.000 1.010 72 V CB 0.296 32.196 31.823 0.127 0.000 0.988 72 V HN 0.830 nan 8.190 nan 0.000 0.478 73 I N 5.338 125.969 120.570 0.103 0.000 2.476 73 I HA 0.604 4.775 4.170 0.000 0.000 0.281 73 I C -0.630 175.597 176.117 0.185 0.000 1.040 73 I CA -0.525 60.840 61.300 0.109 0.000 1.094 73 I CB 1.705 39.709 38.000 0.007 0.000 1.219 73 I HN 0.588 nan 8.210 nan 0.000 0.450 74 V N 8.201 128.301 119.914 0.311 0.000 2.971 74 V HA 0.460 4.580 4.120 0.000 0.000 0.309 74 V C -1.949 174.361 176.094 0.360 0.000 1.130 74 V CA -1.731 60.783 62.300 0.357 0.000 0.964 74 V CB 3.095 35.047 31.823 0.215 0.000 1.029 74 V HN 0.335 nan 8.190 nan 0.000 0.427 75 P HA -0.094 nan 4.420 nan 0.000 0.214 75 P C -0.127 177.181 177.300 0.014 0.000 1.163 75 P CA 1.237 64.306 63.100 -0.052 0.000 0.883 75 P CB 0.174 31.779 31.700 -0.158 0.000 0.788 76 Q N -1.100 118.730 119.800 0.051 0.000 2.243 76 Q HA 0.176 4.516 4.340 0.000 0.000 0.252 76 Q C 1.000 177.060 176.000 0.100 0.000 0.909 76 Q CA -0.545 55.291 55.803 0.055 0.000 0.922 76 Q CB 1.101 29.861 28.738 0.037 0.000 1.215 76 Q HN -0.051 nan 8.270 nan 0.000 0.427 77 I N 2.290 122.923 120.570 0.106 0.000 2.194 77 I HA -0.343 3.828 4.170 0.000 0.000 0.246 77 I C 2.036 178.224 176.117 0.119 0.000 1.093 77 I CA 2.174 63.568 61.300 0.156 0.000 1.355 77 I CB -0.236 37.843 38.000 0.132 0.000 1.046 77 I HN 0.769 nan 8.210 nan 0.000 0.413 78 S N -0.691 115.048 115.700 0.064 0.000 2.406 78 S HA -0.143 4.327 4.470 0.000 0.000 0.228 78 S C 1.779 176.397 174.600 0.029 0.000 1.020 78 S CA 1.099 59.317 58.200 0.030 0.000 0.965 78 S CB -0.653 62.558 63.200 0.018 0.000 0.798 78 S HN 0.472 nan 8.310 nan 0.000 0.488 79 D N 2.336 122.767 120.400 0.052 0.000 2.178 79 D HA 0.109 4.749 4.640 0.000 0.000 0.202 79 D C 2.237 178.578 176.300 0.069 0.000 0.974 79 D CA 1.246 55.280 54.000 0.056 0.000 0.841 79 D CB -0.526 40.316 40.800 0.069 0.000 0.953 79 D HN 0.553 nan 8.370 nan 0.000 0.478 80 A N 0.974 123.858 122.820 0.106 0.000 1.877 80 A HA -0.132 4.188 4.320 0.000 0.000 0.216 80 A C 2.365 179.951 177.584 0.004 0.000 1.186 80 A CA 0.844 52.968 52.037 0.145 0.000 0.620 80 A CB -0.709 18.492 19.000 0.335 0.000 0.822 80 A HN 0.156 nan 8.150 nan 0.000 0.443 81 I N 0.135 120.648 120.570 -0.095 0.000 2.163 81 I HA -0.291 3.879 4.170 0.000 0.000 0.243 81 I C 2.132 178.182 176.117 -0.112 0.000 1.085 81 I CA 1.381 62.547 61.300 -0.224 0.000 1.347 81 I CB -0.515 37.366 38.000 -0.199 0.000 1.044 81 I HN 0.293 nan 8.210 nan 0.000 0.408 82 N N 1.042 119.713 118.700 -0.048 0.000 2.149 82 N HA -0.146 4.594 4.740 0.000 0.000 0.188 82 N C 1.848 177.352 175.510 -0.009 0.000 1.019 82 N CA 1.597 54.634 53.050 -0.023 0.000 0.857 82 N CB -0.383 38.102 38.487 -0.003 0.000 0.997 82 N HN 0.396 nan 8.380 nan 0.000 0.426 83 A N 1.352 124.176 122.820 0.006 0.000 1.873 83 A HA -0.047 4.273 4.320 0.000 0.000 0.215 83 A C 2.381 179.974 177.584 0.016 0.000 1.186 83 A CA 0.783 52.836 52.037 0.026 0.000 0.616 83 A CB -0.823 18.212 19.000 0.058 0.000 0.823 83 A HN 0.219 nan 8.150 nan 0.000 0.442 84 L N -0.367 120.853 121.223 -0.005 0.000 2.021 84 L HA -0.278 4.062 4.340 0.000 0.000 0.215 84 L C 2.180 179.042 176.870 -0.013 0.000 1.074 84 L CA 1.974 56.807 54.840 -0.012 0.000 0.760 84 L CB -0.703 41.309 42.059 -0.078 0.000 0.889 84 L HN 0.381 nan 8.230 nan 0.000 0.433 85 D N -0.607 119.776 120.400 -0.029 0.000 2.123 85 D HA -0.176 4.464 4.640 0.000 0.000 0.196 85 D C 2.310 178.608 176.300 -0.002 0.000 0.992 85 D CA 0.903 54.892 54.000 -0.019 0.000 0.833 85 D CB -0.130 40.655 40.800 -0.024 0.000 0.954 85 D HN 0.123 nan 8.370 nan 0.000 0.455 86 R N 0.225 120.728 120.500 0.004 0.000 2.096 86 R HA -0.023 4.317 4.340 0.000 0.000 0.235 86 R C 2.489 178.799 176.300 0.017 0.000 1.127 86 R CA 0.382 56.489 56.100 0.011 0.000 0.968 86 R CB -0.833 29.476 30.300 0.015 0.000 0.861 86 R HN 0.341 nan 8.270 nan 0.000 0.440 87 L N -0.149 121.087 121.223 0.021 0.000 2.027 87 L HA -0.073 4.267 4.340 0.000 0.000 0.206 87 L C 2.808 179.695 176.870 0.028 0.000 1.074 87 L CA 1.172 56.029 54.840 0.028 0.000 0.745 87 L CB -0.544 41.537 42.059 0.037 0.000 0.898 87 L HN 0.151 nan 8.230 nan 0.000 0.433 88 R N 0.766 121.280 120.500 0.024 0.000 2.080 88 R HA -0.248 4.092 4.340 0.000 0.000 0.236 88 R C 2.495 178.809 176.300 0.022 0.000 1.137 88 R CA 2.042 58.156 56.100 0.024 0.000 0.943 88 R CB -0.152 30.157 30.300 0.014 0.000 0.846 88 R HN 0.102 nan 8.270 nan 0.000 0.431 89 R N 0.168 120.678 120.500 0.016 0.000 2.092 89 R HA -0.007 4.333 4.340 0.000 0.000 0.231 89 R C 2.073 178.385 176.300 0.019 0.000 1.119 89 R CA 2.147 58.256 56.100 0.015 0.000 0.970 89 R CB -0.200 30.105 30.300 0.010 0.000 0.864 89 R HN 0.178 nan 8.270 nan 0.000 0.440 90 S N -0.143 115.570 115.700 0.021 0.000 2.377 90 S HA 0.029 4.499 4.470 0.000 0.000 0.223 90 S C 1.709 176.326 174.600 0.027 0.000 1.030 90 S CA 1.150 59.363 58.200 0.022 0.000 0.970 90 S CB -0.066 63.147 63.200 0.020 0.000 0.830 90 S HN 0.258 nan 8.310 nan 0.000 0.473 91 L N 0.852 122.094 121.223 0.033 0.000 2.253 91 L HA 0.240 4.580 4.340 0.000 0.000 0.205 91 L C 1.512 178.414 176.870 0.054 0.000 1.078 91 L CA 0.011 54.876 54.840 0.041 0.000 0.805 91 L CB -0.970 41.114 42.059 0.043 0.000 0.963 91 L HN 0.284 nan 8.230 nan 0.000 0.459 92 G N 0.079 108.912 108.800 0.055 0.000 2.150 92 G HA2 0.248 4.208 3.960 0.000 0.000 0.250 92 G HA3 0.248 4.208 3.960 0.000 0.000 0.250 92 G C 1.120 176.068 174.900 0.080 0.000 1.179 92 G CA 0.419 45.562 45.100 0.071 0.000 0.934 92 G HN 0.536 nan 8.290 nan 0.000 0.453 93 G N 1.607 110.482 108.800 0.125 0.000 2.148 93 G HA2 -0.251 3.709 3.960 0.000 0.000 0.254 93 G HA3 -0.251 3.709 3.960 0.000 0.000 0.254 93 G C 0.566 175.520 174.900 0.090 0.000 0.981 93 G CA 0.468 45.648 45.100 0.133 0.000 0.670 93 G HN 1.682 nan 8.290 nan 0.000 0.528 94 I N -2.326 118.284 120.570 0.067 0.000 2.662 94 I HA 0.685 4.855 4.170 0.000 0.000 0.291 94 I C 0.260 176.393 176.117 0.027 0.000 1.046 94 I CA -1.068 60.256 61.300 0.041 0.000 1.361 94 I CB 0.783 38.801 38.000 0.031 0.000 1.429 94 I HN -0.098 nan 8.210 nan 0.000 0.558 95 E N 5.346 125.556 120.200 0.016 0.000 2.338 95 E HA 0.426 4.776 4.350 0.000 0.000 0.272 95 E C -0.782 175.814 176.600 -0.007 0.000 1.029 95 E CA -0.276 56.125 56.400 0.001 0.000 0.872 95 E CB 1.776 31.477 29.700 0.003 0.000 1.015 95 E HN 0.517 nan 8.360 nan 0.000 0.417 96 L N 4.269 125.478 121.223 -0.023 0.000 2.346 96 L HA 0.376 4.716 4.340 0.000 0.000 0.274 96 L C -2.133 174.720 176.870 -0.028 0.000 1.007 96 L CA -2.244 52.581 54.840 -0.026 0.000 0.818 96 L CB 1.945 43.979 42.059 -0.041 0.000 1.284 96 L HN 0.229 nan 8.230 nan 0.000 0.424 97 P HA 0.061 nan 4.420 nan 0.000 0.271 97 P C -0.724 176.560 177.300 -0.027 0.000 1.220 97 P CA 0.192 63.280 63.100 -0.019 0.000 0.768 97 P CB 0.650 32.344 31.700 -0.011 0.000 0.848 98 D N -0.481 119.905 120.400 -0.025 0.000 2.981 98 D HA -0.129 4.511 4.640 0.000 0.000 0.223 98 D C -0.424 175.856 176.300 -0.034 0.000 1.151 98 D CA 0.693 54.678 54.000 -0.025 0.000 0.827 98 D CB -1.879 38.910 40.800 -0.019 0.000 1.101 98 D HN 0.368 nan 8.370 nan 0.000 0.426 99 C N 0.525 119.797 119.300 -0.047 0.000 2.435 99 C HA 0.228 4.688 4.460 0.000 0.000 0.333 99 C C 1.653 176.597 174.990 -0.076 0.000 1.202 99 C CA -0.839 58.138 59.018 -0.069 0.000 1.830 99 C CB 1.757 29.444 27.740 -0.089 0.000 2.326 99 C HN 0.148 nan 8.230 nan 0.000 0.507 100 D N 0.714 121.057 120.400 -0.095 0.000 2.348 100 D HA -0.022 4.618 4.640 0.000 0.000 0.216 100 D C 0.836 177.068 176.300 -0.113 0.000 0.970 100 D CA 1.025 54.970 54.000 -0.091 0.000 0.889 100 D CB 0.262 41.002 40.800 -0.098 0.000 0.912 100 D HN 0.717 nan 8.370 nan 0.000 0.524 101 R N -1.211 119.190 120.500 -0.165 0.000 2.747 101 R HA 0.535 4.875 4.340 0.000 0.000 0.272 101 R C -3.161 173.027 176.300 -0.186 0.000 1.032 101 R CA -1.395 54.594 56.100 -0.184 0.000 0.896 101 R CB 0.224 30.318 30.300 -0.343 0.000 1.253 101 R HN -0.324 nan 8.270 nan 0.000 0.461 102 P HA 0.031 nan 4.420 nan 0.000 0.271 102 P C -0.581 176.651 177.300 -0.114 0.000 1.244 102 P CA -0.577 62.503 63.100 -0.033 0.000 0.793 102 P CB 0.412 32.186 31.700 0.123 0.000 0.984 103 L N 1.430 122.654 121.223 0.003 0.000 2.453 103 L HA 0.215 4.555 4.340 0.000 0.000 0.272 103 L C -0.797 176.225 176.870 0.252 0.000 1.182 103 L CA 0.053 54.915 54.840 0.036 0.000 0.858 103 L CB -0.013 42.077 42.059 0.053 0.000 1.120 103 L HN 0.261 nan 8.230 nan 0.000 0.474 104 W N 5.504 126.806 121.300 0.003 0.000 2.666 104 W HA 0.464 5.124 4.660 0.000 0.000 0.334 104 W C -0.604 175.918 176.519 0.006 0.000 1.051 104 W CA -1.185 56.162 57.345 0.004 0.000 1.224 104 W CB 1.177 30.638 29.460 0.001 0.000 1.405 104 W HN 0.312 nan 8.180 nan 0.000 0.513 105 L N 2.072 123.415 121.223 0.200 0.000 2.417 105 L HA 0.184 4.524 4.340 0.000 0.000 0.268 105 L C 1.304 178.238 176.870 0.106 0.000 1.158 105 L CA 0.096 55.005 54.840 0.114 0.000 0.819 105 L CB 1.023 43.117 42.059 0.058 0.000 1.112 105 L HN 0.591 nan 8.230 nan 0.000 0.458 106 E N 0.727 120.979 120.200 0.087 0.000 2.419 106 E HA 0.085 4.435 4.350 0.000 0.000 0.197 106 E C -0.108 176.522 176.600 0.051 0.000 0.920 106 E CA 0.500 56.944 56.400 0.074 0.000 1.085 106 E CB 1.017 30.763 29.700 0.076 0.000 1.084 106 E HN 0.743 nan 8.360 nan 0.000 0.490 107 S N -0.665 115.067 115.700 0.054 0.000 2.615 107 S HA 0.500 4.970 4.470 0.000 0.000 0.269 107 S C -1.196 173.445 174.600 0.067 0.000 1.161 107 S CA -0.981 57.251 58.200 0.053 0.000 0.817 107 S CB 2.054 65.285 63.200 0.051 0.000 1.131 107 S HN 0.103 nan 8.310 nan 0.000 0.467 108 E N 0.595 120.844 120.200 0.081 0.000 2.234 108 E HA 0.562 4.912 4.350 0.000 0.000 0.266 108 E C -1.312 175.381 176.600 0.155 0.000 0.877 108 E CA -0.828 55.643 56.400 0.119 0.000 0.758 108 E CB 2.078 31.841 29.700 0.105 0.000 1.170 108 E HN 0.673 nan 8.360 nan 0.000 0.415 109 K N 1.753 122.267 120.400 0.191 0.000 2.498 109 K HA 0.290 4.610 4.320 0.000 0.000 0.254 109 K C -1.370 175.336 176.600 0.176 0.000 0.933 109 K CA -0.959 55.436 56.287 0.179 0.000 0.806 109 K CB 1.457 34.012 32.500 0.091 0.000 1.301 109 K HN 0.456 nan 8.250 nan 0.000 0.432 110 Y N 4.242 124.511 120.300 -0.052 0.000 2.480 110 Y HA 0.079 4.629 4.550 0.000 0.000 0.341 110 Y C 0.694 176.448 175.900 -0.243 0.000 1.031 110 Y CA -0.477 57.372 58.100 -0.418 0.000 1.295 110 Y CB 0.419 38.644 38.460 -0.391 0.000 1.162 110 Y HN 0.663 nan 8.280 nan 0.000 0.523 111 I N 4.396 124.560 120.570 -0.677 0.000 2.339 111 I HA 0.194 4.364 4.170 0.000 0.000 0.245 111 I C 1.342 177.034 176.117 -0.709 0.000 1.096 111 I CA 1.529 62.528 61.300 -0.501 0.000 1.408 111 I CB -1.121 36.702 38.000 -0.296 0.000 1.092 111 I HN 0.805 nan 8.210 nan 0.000 0.423 112 G N 1.091 109.213 108.800 -1.131 0.000 2.345 112 G HA2 0.150 4.110 3.960 0.000 0.000 0.285 112 G HA3 0.150 4.110 3.960 0.000 0.000 0.285 112 G C -1.600 173.039 174.900 -0.435 0.000 1.297 112 G CA 0.212 44.816 45.100 -0.827 0.000 0.875 112 G HN 0.158 nan 8.290 nan 0.000 0.506 113 D N -0.868 119.461 120.400 -0.119 0.000 2.837 113 D HA 0.524 5.164 4.640 0.000 0.000 0.340 113 D C 0.734 177.057 176.300 0.038 0.000 1.451 113 D CA 0.519 54.535 54.000 0.027 0.000 0.798 113 D CB 0.247 41.121 40.800 0.124 0.000 1.169 113 D HN 0.895 nan 8.370 nan 0.000 0.449 114 A N 0.624 123.455 122.820 0.019 0.000 2.483 114 A HA 0.512 4.833 4.320 0.000 0.000 0.238 114 A C 1.505 179.147 177.584 0.097 0.000 1.070 114 A CA 0.286 52.344 52.037 0.036 0.000 0.770 114 A CB -0.098 18.908 19.000 0.011 0.000 1.008 114 A HN 1.302 nan 8.150 nan 0.000 0.497 115 A N 2.532 125.396 122.820 0.074 0.000 2.748 115 A HA -0.179 4.141 4.320 0.000 0.000 0.297 115 A C 0.756 178.398 177.584 0.097 0.000 1.508 115 A CA 1.084 53.182 52.037 0.101 0.000 0.799 115 A CB -2.319 16.763 19.000 0.137 0.000 1.011 115 A HN 1.950 nan 8.150 nan 0.000 0.500 116 N N -3.063 115.633 118.700 -0.007 0.000 2.747 116 N HA -0.187 4.553 4.740 0.000 0.000 0.249 116 N C -0.581 174.711 175.510 -0.363 0.000 1.107 116 N CA 2.065 55.014 53.050 -0.168 0.000 0.707 116 N CB -1.677 36.662 38.487 -0.246 0.000 1.054 116 N HN 0.818 nan 8.380 nan 0.000 0.555 117 F N -0.146 119.814 119.950 0.016 0.000 2.539 117 F HA 0.325 4.852 4.527 0.000 0.000 0.318 117 F C 0.481 176.302 175.800 0.035 0.000 1.135 117 F CA -0.846 57.172 58.000 0.031 0.000 0.915 117 F CB 1.260 40.276 39.000 0.026 0.000 1.176 117 F HN -0.103 nan 8.300 nan 0.000 0.440 118 C N 3.133 122.578 119.300 0.242 0.000 2.585 118 C HA 0.567 5.027 4.460 0.000 0.000 0.406 118 C C 0.259 175.358 174.990 0.181 0.000 1.312 118 C CA -0.766 58.378 59.018 0.209 0.000 1.924 118 C CB -0.321 27.578 27.740 0.266 0.000 2.578 118 C HN 0.737 nan 8.230 nan 0.000 0.580 119 R N 2.161 122.661 120.500 0.001 0.000 2.480 119 R HA 0.573 4.913 4.340 0.000 0.000 0.306 119 R C -1.643 174.537 176.300 -0.200 0.000 0.958 119 R CA -0.346 55.722 56.100 -0.052 0.000 0.861 119 R CB 1.380 31.606 30.300 -0.124 0.000 1.171 119 R HN 0.692 nan 8.270 nan 0.000 0.445 120 Y N 0.629 120.951 120.300 0.035 0.000 2.406 120 Y HA 0.609 5.159 4.550 0.000 0.000 0.340 120 Y C -0.292 175.630 175.900 0.035 0.000 0.975 120 Y CA -0.771 57.367 58.100 0.064 0.000 1.056 120 Y CB 2.508 41.038 38.460 0.116 0.000 1.210 120 Y HN 0.692 nan 8.280 nan 0.000 0.448 121 A N 3.372 126.299 122.820 0.178 0.000 2.337 121 A HA 0.737 5.057 4.320 0.000 0.000 0.329 121 A C -1.883 175.776 177.584 0.125 0.000 1.146 121 A CA -0.655 51.450 52.037 0.114 0.000 0.800 121 A CB 1.113 20.146 19.000 0.054 0.000 1.220 121 A HN 0.653 nan 8.150 nan 0.000 0.472 122 L N 1.924 123.204 121.223 0.096 0.000 2.287 122 L HA 0.566 4.907 4.340 0.000 0.000 0.287 122 L C -1.339 175.573 176.870 0.069 0.000 1.022 122 L CA -0.226 54.663 54.840 0.081 0.000 0.814 122 L CB 1.265 43.365 42.059 0.069 0.000 1.217 122 L HN 0.563 nan 8.230 nan 0.000 0.420 123 D N 6.092 126.532 120.400 0.065 0.000 2.198 123 D HA 0.594 5.234 4.640 0.000 0.000 0.245 123 D C -0.399 175.938 176.300 0.062 0.000 1.079 123 D CA 0.238 54.272 54.000 0.057 0.000 0.854 123 D CB 1.672 42.501 40.800 0.048 0.000 1.148 123 D HN 0.533 nan 8.370 nan 0.000 0.456 124 M N 0.482 120.118 119.600 0.059 0.000 2.619 124 M HA 0.417 4.897 4.480 0.000 0.000 0.297 124 M C -0.170 176.167 176.300 0.062 0.000 1.229 124 M CA -0.780 54.565 55.300 0.074 0.000 0.860 124 M CB 2.684 35.326 32.600 0.070 0.000 1.741 124 M HN 0.276 nan 8.290 nan 0.000 0.462 125 T N -0.863 113.740 114.554 0.082 0.000 2.907 125 T HA 0.954 5.304 4.350 0.000 0.000 0.292 125 T C -1.007 173.671 174.700 -0.037 0.000 1.043 125 T CA -0.819 61.299 62.100 0.031 0.000 1.003 125 T CB 1.978 70.874 68.868 0.046 0.000 1.084 125 T HN 0.840 nan 8.240 nan 0.000 0.483 126 A N 1.150 123.917 122.820 -0.088 0.000 2.469 126 A HA 0.898 5.218 4.320 0.000 0.000 0.299 126 A C -0.348 177.127 177.584 -0.182 0.000 1.098 126 A CA -0.890 51.056 52.037 -0.152 0.000 0.737 126 A CB 1.908 20.850 19.000 -0.095 0.000 1.312 126 A HN 1.111 nan 8.150 nan 0.000 0.414 127 S N -0.431 115.134 115.700 -0.224 0.000 2.536 127 S HA 0.839 5.309 4.470 0.000 0.000 0.287 127 S C -0.602 173.916 174.600 -0.137 0.000 1.101 127 S CA 0.108 58.191 58.200 -0.196 0.000 0.950 127 S CB 1.746 64.784 63.200 -0.271 0.000 1.056 127 S HN 1.467 nan 8.310 nan 0.000 0.481 128 T N 3.107 117.609 114.554 -0.087 0.000 2.762 128 T HA 0.564 4.915 4.350 0.000 0.000 0.301 128 T C -1.917 172.791 174.700 0.013 0.000 1.299 128 T CA -0.602 61.475 62.100 -0.038 0.000 1.005 128 T CB 0.842 69.699 68.868 -0.018 0.000 1.377 128 T HN 0.574 nan 8.240 nan 0.000 0.504 129 L N 3.042 124.288 121.223 0.038 0.000 2.280 129 L HA 0.539 4.879 4.340 0.000 0.000 0.287 129 L C -0.581 176.368 176.870 0.133 0.000 1.023 129 L CA -0.940 53.946 54.840 0.076 0.000 0.819 129 L CB 1.091 43.165 42.059 0.025 0.000 1.212 129 L HN 0.627 nan 8.230 nan 0.000 0.420 130 F N 5.672 125.681 119.950 0.098 0.000 2.467 130 F HA 0.428 4.955 4.527 0.000 0.000 0.362 130 F C -0.170 175.661 175.800 0.052 0.000 1.090 130 F CA -0.230 57.836 58.000 0.110 0.000 1.202 130 F CB 0.421 39.551 39.000 0.217 0.000 1.113 130 F HN 0.227 nan 8.300 nan 0.000 0.541 131 I N 7.055 127.162 120.570 -0.772 0.000 2.382 131 I HA 0.410 4.580 4.170 0.000 0.000 0.286 131 I C 0.055 175.585 176.117 -0.979 0.000 1.002 131 I CA -0.926 59.988 61.300 -0.644 0.000 1.135 131 I CB 1.243 39.061 38.000 -0.302 0.000 1.288 131 I HN 0.789 nan 8.210 nan 0.000 0.448 132 A N 6.220 128.566 122.820 -0.790 0.000 2.386 132 A HA 0.337 4.657 4.320 0.000 0.000 0.248 132 A C 0.313 177.757 177.584 -0.232 0.000 1.082 132 A CA -0.370 51.386 52.037 -0.469 0.000 0.789 132 A CB 0.341 19.273 19.000 -0.113 0.000 1.025 132 A HN 0.652 nan 8.150 nan 0.000 0.490 133 E N 0.323 120.447 120.200 -0.125 0.000 2.392 133 E HA 0.209 4.559 4.350 0.000 0.000 0.256 133 E C 0.207 176.777 176.600 -0.049 0.000 1.145 133 E CA -0.166 56.190 56.400 -0.074 0.000 0.929 133 E CB 0.651 30.329 29.700 -0.036 0.000 0.998 133 E HN 0.707 nan 8.360 nan 0.000 0.442 134 Q N 0.000 119.776 119.800 -0.040 0.000 2.315 134 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 134 Q CA 0.000 55.786 55.803 -0.028 0.000 1.022 134 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 134 Q HN 0.000 nan 8.270 nan 0.000 0.481