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 2q7r_1_A DATA FIRST_RESID 2 DATA SEQUENCE DQETVGNVVL LAIVTLISVV QNGFFAHKVE HESRTQNGRS FQRTGTLAFE DATA SEQUENCE RVYTANQNCV DAYPTFLAVL WSAGLLCSQV PAAFAGLXYL FVRQKYFVGY DATA SEQUENCE LGERTQSTPG YIFGKRIILF LFLXSVAGIF NYYLIFFFG 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.301 176.300 0.002 0.000 2.045 2 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 2 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 3 Q N 1.216 121.018 119.800 0.003 0.000 2.250 3 Q HA -0.346 3.994 4.340 -0.000 0.000 0.215 3 Q C 1.453 177.458 176.000 0.008 0.000 1.002 3 Q CA 2.665 58.471 55.803 0.006 0.000 0.910 3 Q CB 0.061 28.802 28.738 0.006 0.000 0.939 3 Q HN 0.644 nan 8.270 nan 0.000 0.416 4 E N -0.789 119.415 120.200 0.006 0.000 2.005 4 E HA -0.228 4.122 4.350 -0.000 0.000 0.198 4 E C 1.955 178.561 176.600 0.010 0.000 1.010 4 E CA 2.461 58.865 56.400 0.007 0.000 0.825 4 E CB -0.477 29.226 29.700 0.005 0.000 0.769 4 E HN 0.700 nan 8.360 nan 0.000 0.456 5 T N -0.586 113.974 114.554 0.009 0.000 2.665 5 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 5 T C 2.168 176.881 174.700 0.022 0.000 1.035 5 T CA 2.003 64.111 62.100 0.013 0.000 1.151 5 T CB -1.030 67.842 68.868 0.006 0.000 0.862 5 T HN 0.066 nan 8.240 nan 0.000 0.438 6 V N 2.181 122.107 119.914 0.020 0.000 2.439 6 V HA -0.136 3.984 4.120 -0.000 0.000 0.253 6 V C 3.014 179.128 176.094 0.032 0.000 1.074 6 V CA 1.837 64.154 62.300 0.028 0.000 1.076 6 V CB -1.687 30.149 31.823 0.020 0.000 0.664 6 V HN 0.751 nan 8.190 nan 0.000 0.461 7 G N 1.149 109.963 108.800 0.023 0.000 2.453 7 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.215 7 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.215 7 G C 0.986 175.899 174.900 0.021 0.000 1.201 7 G CA 0.815 45.927 45.100 0.020 0.000 0.784 7 G HN 0.718 nan 8.290 nan 0.000 0.545 8 N N 0.455 119.169 118.700 0.023 0.000 2.586 8 N HA 0.163 4.903 4.740 -0.000 0.000 0.206 8 N C 0.840 176.373 175.510 0.038 0.000 1.377 8 N CA 0.468 53.531 53.050 0.022 0.000 0.871 8 N CB 0.531 39.030 38.487 0.019 0.000 1.107 8 N HN 0.362 nan 8.380 nan 0.000 0.462 9 V N -4.519 115.426 119.914 0.051 0.000 3.289 9 V HA 0.086 4.206 4.120 -0.000 0.000 0.262 9 V C 1.280 177.414 176.094 0.067 0.000 1.707 9 V CA -0.203 62.156 62.300 0.100 0.000 1.024 9 V CB -0.212 31.740 31.823 0.214 0.000 0.871 9 V HN 0.010 nan 8.190 nan 0.000 0.397 10 V N 1.523 121.464 119.914 0.045 0.000 2.313 10 V HA -0.260 3.860 4.120 -0.000 0.000 0.253 10 V C 2.570 178.663 176.094 -0.002 0.000 1.070 10 V CA 2.975 65.296 62.300 0.034 0.000 1.057 10 V CB -0.490 31.348 31.823 0.025 0.000 0.653 10 V HN 0.553 nan 8.190 nan 0.000 0.450 11 L N -1.029 120.171 121.223 -0.039 0.000 1.989 11 L HA -0.189 4.150 4.340 -0.000 0.000 0.211 11 L C 2.334 179.107 176.870 -0.162 0.000 1.071 11 L CA 1.986 56.781 54.840 -0.076 0.000 0.749 11 L CB -1.624 40.389 42.059 -0.077 0.000 0.890 11 L HN 0.286 nan 8.230 nan 0.000 0.431 12 L N -0.550 120.493 121.223 -0.301 0.000 2.042 12 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 12 L C 2.760 179.401 176.870 -0.382 0.000 1.076 12 L CA 1.336 55.758 54.840 -0.698 0.000 0.749 12 L CB -0.845 40.343 42.059 -1.451 0.000 0.893 12 L HN 0.270 nan 8.230 nan 0.000 0.432 13 A N 0.289 123.115 122.820 0.010 0.000 1.865 13 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 13 A C 2.194 179.830 177.584 0.087 0.000 1.191 13 A CA 1.859 54.022 52.037 0.210 0.000 0.623 13 A CB -0.724 18.388 19.000 0.187 0.000 0.826 13 A HN 0.259 nan 8.150 nan 0.000 0.444 14 I N -0.982 119.603 120.570 0.025 0.000 2.052 14 I HA -0.260 3.910 4.170 -0.000 0.000 0.235 14 I C 2.454 178.575 176.117 0.007 0.000 1.046 14 I CA 1.850 63.160 61.300 0.016 0.000 1.308 14 I CB -0.393 37.608 38.000 0.001 0.000 1.031 14 I HN 0.214 nan 8.210 nan 0.000 0.395 15 V N 0.241 120.130 119.914 -0.042 0.000 2.324 15 V HA -0.382 3.737 4.120 -0.000 0.000 0.250 15 V C 2.437 178.536 176.094 0.007 0.000 1.060 15 V CA 2.908 65.182 62.300 -0.043 0.000 1.042 15 V CB -0.664 31.093 31.823 -0.109 0.000 0.650 15 V HN 0.623 nan 8.190 nan 0.000 0.450 16 T N 0.868 115.422 114.554 0.000 0.000 2.720 16 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 16 T C 1.895 176.674 174.700 0.132 0.000 1.037 16 T CA 1.691 63.850 62.100 0.099 0.000 1.144 16 T CB -0.336 68.677 68.868 0.243 0.000 0.864 16 T HN 0.292 nan 8.240 nan 0.000 0.444 17 L N 0.128 121.411 121.223 0.100 0.000 2.131 17 L HA -0.018 4.322 4.340 -0.000 0.000 0.210 17 L C 2.356 179.269 176.870 0.071 0.000 1.092 17 L CA 1.417 56.306 54.840 0.083 0.000 0.759 17 L CB -1.109 40.989 42.059 0.065 0.000 0.903 17 L HN 0.289 nan 8.230 nan 0.000 0.435 18 I N -0.011 120.599 120.570 0.068 0.000 2.090 18 I HA -0.310 3.860 4.170 -0.000 0.000 0.236 18 I C 2.722 178.875 176.117 0.060 0.000 1.064 18 I CA 1.707 63.048 61.300 0.068 0.000 1.324 18 I CB -0.396 37.643 38.000 0.065 0.000 1.044 18 I HN 0.280 nan 8.210 nan 0.000 0.399 19 S N -0.372 115.372 115.700 0.074 0.000 2.420 19 S HA -0.195 4.275 4.470 -0.000 0.000 0.237 19 S C 2.064 176.602 174.600 -0.103 0.000 1.023 19 S CA 1.418 59.629 58.200 0.018 0.000 0.991 19 S CB -1.190 62.164 63.200 0.257 0.000 0.792 19 S HN 0.287 nan 8.310 nan 0.000 0.488 20 V N 0.672 120.599 119.914 0.022 0.000 2.427 20 V HA -0.069 4.051 4.120 -0.000 0.000 0.248 20 V C 2.486 178.559 176.094 -0.035 0.000 1.051 20 V CA 1.524 63.819 62.300 -0.008 0.000 1.048 20 V CB -0.222 31.646 31.823 0.075 0.000 0.666 20 V HN 0.498 nan 8.190 nan 0.000 0.456 21 V N 0.319 120.239 119.914 0.010 0.000 2.283 21 V HA -0.289 3.831 4.120 -0.000 0.000 0.243 21 V C 2.537 178.677 176.094 0.076 0.000 1.039 21 V CA 2.479 64.804 62.300 0.042 0.000 1.016 21 V CB -0.454 31.405 31.823 0.060 0.000 0.650 21 V HN 0.855 nan 8.190 nan 0.000 0.449 22 Q N 0.005 119.847 119.800 0.070 0.000 2.112 22 Q HA -0.302 4.038 4.340 -0.000 0.000 0.206 22 Q C 1.831 177.776 176.000 -0.092 0.000 0.987 22 Q CA 2.603 58.489 55.803 0.139 0.000 0.858 22 Q CB -0.591 28.183 28.738 0.059 0.000 0.905 22 Q HN 0.576 nan 8.270 nan 0.000 0.420 23 N N 0.453 118.943 118.700 -0.351 0.000 2.192 23 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 23 N C 1.635 177.058 175.510 -0.145 0.000 1.013 23 N CA 1.634 54.387 53.050 -0.495 0.000 0.863 23 N CB -0.698 37.469 38.487 -0.533 0.000 0.990 23 N HN 0.521 nan 8.380 nan 0.000 0.430 24 G N -0.364 108.446 108.800 0.017 0.000 2.394 24 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.215 24 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.215 24 G C 1.336 176.426 174.900 0.317 0.000 1.165 24 G CA 0.315 45.487 45.100 0.121 0.000 0.784 24 G HN 0.298 nan 8.290 nan 0.000 0.535 25 F N 1.954 122.036 119.950 0.220 0.000 2.065 25 F HA -0.068 4.459 4.527 -0.000 0.000 0.298 25 F C 2.214 178.317 175.800 0.505 0.000 1.112 25 F CA 0.714 58.922 58.000 0.346 0.000 1.212 25 F CB -1.067 38.150 39.000 0.363 0.000 0.975 25 F HN 0.141 nan 8.300 nan 0.000 0.476 26 F N 1.120 121.143 119.950 0.121 0.000 2.091 26 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 26 F C 2.780 178.605 175.800 0.042 0.000 1.103 26 F CA 1.456 59.429 58.000 -0.045 0.000 1.228 26 F CB -1.791 36.886 39.000 -0.538 0.000 0.984 26 F HN 0.096 nan 8.300 nan 0.000 0.477 27 A N -1.476 121.495 122.820 0.252 0.000 2.172 27 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 27 A C 1.912 179.620 177.584 0.207 0.000 1.154 27 A CA 1.684 53.821 52.037 0.166 0.000 0.701 27 A CB -1.134 17.925 19.000 0.098 0.000 0.789 27 A HN 0.575 nan 8.150 nan 0.000 0.465 28 H N -0.752 118.444 119.070 0.209 0.000 2.384 28 H HA 0.119 4.675 4.556 -0.000 0.000 0.300 28 H C 1.633 177.043 175.328 0.135 0.000 1.057 28 H CA 1.570 57.707 56.048 0.148 0.000 1.370 28 H CB -0.004 29.850 29.762 0.153 0.000 1.417 28 H HN 0.122 nan 8.280 nan 0.000 0.527 29 K N 0.201 120.625 120.400 0.041 0.000 2.515 29 K HA 0.015 4.335 4.320 -0.000 0.000 0.196 29 K C 1.758 178.397 176.600 0.064 0.000 1.038 29 K CA 0.517 56.800 56.287 -0.006 0.000 0.967 29 K CB -0.393 32.227 32.500 0.201 0.000 0.780 29 K HN 0.282 nan 8.250 nan 0.000 0.483 30 V N -0.449 119.526 119.914 0.102 0.000 2.825 30 V HA -0.060 4.060 4.120 -0.000 0.000 0.246 30 V C 1.932 178.038 176.094 0.019 0.000 1.068 30 V CA 0.952 63.341 62.300 0.148 0.000 1.088 30 V CB 0.145 32.099 31.823 0.218 0.000 0.733 30 V HN 0.208 nan 8.190 nan 0.000 0.468 31 E N -0.162 120.023 120.200 -0.025 0.000 2.106 31 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 31 E C 2.066 178.649 176.600 -0.029 0.000 0.984 31 E CA 1.454 57.830 56.400 -0.040 0.000 0.806 31 E CB -0.335 29.367 29.700 0.003 0.000 0.750 31 E HN 0.712 nan 8.360 nan 0.000 0.458 32 H N -0.523 118.429 119.070 -0.197 0.000 2.352 32 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 32 H C 1.497 176.722 175.328 -0.172 0.000 1.097 32 H CA 1.221 57.163 56.048 -0.176 0.000 1.311 32 H CB 0.480 30.125 29.762 -0.197 0.000 1.377 32 H HN 0.133 nan 8.280 nan 0.000 0.504 33 E N -0.040 120.098 120.200 -0.103 0.000 2.107 33 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 33 E C 2.414 178.661 176.600 -0.588 0.000 0.982 33 E CA 0.854 57.100 56.400 -0.257 0.000 0.809 33 E CB -0.379 29.250 29.700 -0.118 0.000 0.756 33 E HN 0.351 nan 8.360 nan 0.000 0.459 34 S N 1.251 116.486 115.700 -0.775 0.000 2.348 34 S HA -0.164 4.306 4.470 -0.000 0.000 0.221 34 S C 2.051 176.493 174.600 -0.264 0.000 1.033 34 S CA 1.077 58.861 58.200 -0.693 0.000 1.010 34 S CB -0.056 63.090 63.200 -0.090 0.000 0.891 34 S HN 0.122 nan 8.310 nan 0.000 0.442 35 R N 0.396 120.813 120.500 -0.138 0.000 2.096 35 R HA -0.018 4.322 4.340 -0.000 0.000 0.235 35 R C 2.547 178.792 176.300 -0.092 0.000 1.127 35 R CA 1.893 57.951 56.100 -0.070 0.000 0.968 35 R CB -0.904 29.384 30.300 -0.020 0.000 0.861 35 R HN 0.492 nan 8.270 nan 0.000 0.440 36 T N 1.371 115.850 114.554 -0.125 0.000 2.590 36 T HA -0.115 4.235 4.350 -0.000 0.000 0.257 36 T C 0.899 175.542 174.700 -0.095 0.000 1.080 36 T CA 1.000 63.034 62.100 -0.110 0.000 1.180 36 T CB -0.135 68.657 68.868 -0.127 0.000 0.865 36 T HN 0.246 nan 8.240 nan 0.000 0.403 37 Q N 1.861 121.599 119.800 -0.103 0.000 2.584 37 Q HA 0.217 4.557 4.340 -0.000 0.000 0.218 37 Q C 0.016 175.957 176.000 -0.100 0.000 1.079 37 Q CA -0.147 55.614 55.803 -0.069 0.000 1.008 37 Q CB 0.228 28.957 28.738 -0.014 0.000 1.267 37 Q HN 0.344 nan 8.270 nan 0.000 0.586 38 N N -0.590 118.059 118.700 -0.084 0.000 2.514 38 N HA 0.542 5.282 4.740 -0.000 0.000 0.299 38 N C -0.169 175.214 175.510 -0.211 0.000 1.292 38 N CA 0.128 53.101 53.050 -0.128 0.000 0.963 38 N CB 0.564 38.994 38.487 -0.096 0.000 1.124 38 N HN 0.771 nan 8.380 nan 0.000 0.580 39 G N -0.024 108.601 108.800 -0.292 0.000 3.071 39 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.620 39 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.620 39 G C 0.206 174.666 174.900 -0.733 0.000 1.204 39 G CA -0.641 44.157 45.100 -0.503 0.000 1.200 39 G HN 0.447 nan 8.290 nan 0.000 0.530 40 R N 0.361 120.651 120.500 -0.351 0.000 2.161 40 R HA 0.155 4.495 4.340 -0.000 0.000 0.213 40 R C 1.457 177.760 176.300 0.005 0.000 1.055 40 R CA 1.102 57.124 56.100 -0.131 0.000 0.996 40 R CB 0.339 30.618 30.300 -0.036 0.000 0.901 40 R HN 0.857 nan 8.270 nan 0.000 0.456 41 S N 0.478 116.119 115.700 -0.099 0.000 2.596 41 S HA 0.340 4.810 4.470 -0.000 0.000 0.318 41 S C -0.559 174.064 174.600 0.038 0.000 1.097 41 S CA -0.888 57.374 58.200 0.104 0.000 1.080 41 S CB 0.696 63.927 63.200 0.052 0.000 0.991 41 S HN 0.062 nan 8.310 nan 0.000 0.471 42 F N 2.767 122.687 119.950 -0.050 0.000 2.640 42 F HA 0.452 4.979 4.527 -0.000 0.000 0.331 42 F C 1.391 177.084 175.800 -0.179 0.000 1.200 42 F CA -0.730 57.200 58.000 -0.116 0.000 1.278 42 F CB -0.156 38.755 39.000 -0.150 0.000 1.571 42 F HN 0.681 nan 8.300 nan 0.000 0.576 43 Q N -0.304 119.530 119.800 0.057 0.000 2.245 43 Q HA 0.247 4.587 4.340 -0.000 0.000 0.236 43 Q C 0.655 176.664 176.000 0.016 0.000 0.842 43 Q CA 0.014 55.849 55.803 0.052 0.000 0.945 43 Q CB 1.097 29.875 28.738 0.065 0.000 1.122 43 Q HN 0.400 nan 8.270 nan 0.000 0.506 44 R N 0.608 121.093 120.500 -0.025 0.000 2.674 44 R HA 0.338 4.678 4.340 -0.000 0.000 0.266 44 R C -0.314 175.941 176.300 -0.075 0.000 1.016 44 R CA -0.505 55.573 56.100 -0.037 0.000 1.062 44 R CB 0.832 31.111 30.300 -0.034 0.000 1.142 44 R HN -0.120 nan 8.270 nan 0.000 0.517 45 T N 1.942 116.461 114.554 -0.059 0.000 2.640 45 T HA -0.027 4.323 4.350 -0.000 0.000 0.252 45 T C 0.699 175.339 174.700 -0.100 0.000 1.038 45 T CA 0.227 62.283 62.100 -0.074 0.000 1.307 45 T CB -0.301 68.541 68.868 -0.044 0.000 1.014 45 T HN 0.680 nan 8.240 nan 0.000 0.523 46 G N 3.222 111.910 108.800 -0.186 0.000 2.563 46 G HA2 0.419 4.379 3.960 -0.000 0.000 0.283 46 G HA3 0.419 4.379 3.960 -0.000 0.000 0.283 46 G C 0.204 175.068 174.900 -0.061 0.000 1.309 46 G CA -0.955 44.035 45.100 -0.184 0.000 1.022 46 G HN 0.605 nan 8.290 nan 0.000 0.501 47 T N 0.742 115.333 114.554 0.062 0.000 2.946 47 T HA -0.003 4.347 4.350 -0.000 0.000 0.312 47 T C 1.909 176.645 174.700 0.060 0.000 1.066 47 T CA -0.314 61.833 62.100 0.078 0.000 1.138 47 T CB 0.848 69.794 68.868 0.130 0.000 1.014 47 T HN 0.323 nan 8.240 nan 0.000 0.544 48 L N 1.751 122.992 121.223 0.030 0.000 1.991 48 L HA -0.291 4.049 4.340 -0.000 0.000 0.221 48 L C 2.952 179.841 176.870 0.032 0.000 1.079 48 L CA 2.121 56.969 54.840 0.013 0.000 0.778 48 L CB -1.014 41.050 42.059 0.007 0.000 0.893 48 L HN 0.933 nan 8.230 nan 0.000 0.437 49 A N -0.723 122.133 122.820 0.060 0.000 1.948 49 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 49 A C 2.113 179.795 177.584 0.164 0.000 1.177 49 A CA 1.968 54.051 52.037 0.076 0.000 0.636 49 A CB -0.746 18.290 19.000 0.060 0.000 0.815 49 A HN 0.491 nan 8.150 nan 0.000 0.449 50 F N 0.643 120.600 119.950 0.012 0.000 2.219 50 F HA 0.072 4.599 4.527 -0.000 0.000 0.294 50 F C 1.966 177.806 175.800 0.067 0.000 1.086 50 F CA 1.583 59.610 58.000 0.046 0.000 1.330 50 F CB -0.640 38.386 39.000 0.044 0.000 1.047 50 F HN 0.324 nan 8.300 nan 0.000 0.495 51 E N 0.514 120.665 120.200 -0.081 0.000 2.077 51 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 51 E C 2.439 178.973 176.600 -0.110 0.000 0.989 51 E CA 1.350 57.639 56.400 -0.185 0.000 0.800 51 E CB -0.247 29.367 29.700 -0.142 0.000 0.746 51 E HN 0.313 nan 8.360 nan 0.000 0.452 52 R N -0.723 119.719 120.500 -0.096 0.000 2.081 52 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 52 R C 2.289 178.468 176.300 -0.202 0.000 1.131 52 R CA 1.278 57.242 56.100 -0.226 0.000 0.960 52 R CB -0.285 29.912 30.300 -0.171 0.000 0.856 52 R HN 0.098 nan 8.270 nan 0.000 0.436 53 V N -0.237 119.687 119.914 0.016 0.000 2.237 53 V HA -0.280 3.840 4.120 -0.000 0.000 0.245 53 V C 1.885 178.066 176.094 0.145 0.000 1.046 53 V CA 1.902 64.288 62.300 0.144 0.000 1.007 53 V CB -0.642 31.328 31.823 0.245 0.000 0.638 53 V HN 0.356 nan 8.190 nan 0.000 0.445 54 Y N 1.421 121.763 120.300 0.069 0.000 2.256 54 Y HA -0.268 4.282 4.550 -0.000 0.000 0.288 54 Y C 2.573 178.436 175.900 -0.062 0.000 1.155 54 Y CA 2.146 60.260 58.100 0.023 0.000 1.203 54 Y CB -0.757 37.702 38.460 -0.003 0.000 0.980 54 Y HN 0.282 nan 8.280 nan 0.000 0.530 55 T N 0.344 114.780 114.554 -0.196 0.000 2.737 55 T HA -0.127 4.223 4.350 -0.000 0.000 0.265 55 T C 2.187 176.763 174.700 -0.207 0.000 1.038 55 T CA 1.458 63.408 62.100 -0.251 0.000 1.144 55 T CB -0.834 67.908 68.868 -0.211 0.000 0.866 55 T HN 0.439 nan 8.240 nan 0.000 0.434 56 A N 2.575 125.253 122.820 -0.237 0.000 1.873 56 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 56 A C 2.255 179.605 177.584 -0.390 0.000 1.193 56 A CA 2.071 54.055 52.037 -0.088 0.000 0.629 56 A CB -0.998 18.071 19.000 0.115 0.000 0.826 56 A HN 0.606 nan 8.150 nan 0.000 0.447 57 N N -0.776 117.646 118.700 -0.463 0.000 2.084 57 N HA -0.220 4.520 4.740 -0.000 0.000 0.190 57 N C 1.685 176.973 175.510 -0.371 0.000 1.030 57 N CA 1.747 54.481 53.050 -0.527 0.000 0.849 57 N CB -0.223 38.063 38.487 -0.334 0.000 1.012 57 N HN 0.424 nan 8.380 nan 0.000 0.423 58 Q N 0.508 120.048 119.800 -0.433 0.000 2.547 58 Q HA 0.064 4.404 4.340 -0.000 0.000 0.217 58 Q C 0.385 176.240 176.000 -0.241 0.000 0.978 58 Q CA 0.719 56.267 55.803 -0.425 0.000 0.962 58 Q CB -0.153 28.091 28.738 -0.822 0.000 0.990 58 Q HN 0.354 nan 8.270 nan 0.000 0.538 59 N N -2.289 116.276 118.700 -0.224 0.000 2.463 59 N HA 0.049 4.789 4.740 -0.000 0.000 0.183 59 N C 0.563 175.940 175.510 -0.222 0.000 1.064 59 N CA 0.620 53.587 53.050 -0.139 0.000 0.879 59 N CB -0.023 38.442 38.487 -0.037 0.000 1.148 59 N HN 0.263 nan 8.380 nan 0.000 0.451 60 C N -0.257 118.856 119.300 -0.313 0.000 2.514 60 C HA 0.236 4.696 4.460 -0.000 0.000 0.271 60 C C 2.490 177.434 174.990 -0.078 0.000 1.399 60 C CA -0.123 58.752 59.018 -0.237 0.000 1.765 60 C CB -0.669 26.888 27.740 -0.304 0.000 1.893 60 C HN 0.140 nan 8.230 nan 0.000 0.531 61 V N 1.980 121.820 119.914 -0.123 0.000 2.667 61 V HA -0.142 3.978 4.120 -0.000 0.000 0.252 61 V C 1.791 177.899 176.094 0.024 0.000 1.065 61 V CA 2.077 64.343 62.300 -0.058 0.000 1.083 61 V CB -0.506 31.266 31.823 -0.085 0.000 0.692 61 V HN 0.517 nan 8.190 nan 0.000 0.468 62 D N 0.137 120.533 120.400 -0.007 0.000 2.323 62 D HA 0.050 4.690 4.640 -0.000 0.000 0.209 62 D C 1.982 178.322 176.300 0.068 0.000 0.973 62 D CA 1.143 55.146 54.000 0.005 0.000 0.874 62 D CB 0.039 40.792 40.800 -0.079 0.000 0.930 62 D HN 0.467 nan 8.370 nan 0.000 0.521 63 A N 0.280 123.199 122.820 0.166 0.000 1.850 63 A HA -0.123 4.197 4.320 -0.000 0.000 0.212 63 A C 1.975 179.797 177.584 0.396 0.000 1.208 63 A CA 0.435 52.672 52.037 0.334 0.000 0.609 63 A CB -1.037 18.386 19.000 0.705 0.000 0.860 63 A HN 0.086 nan 8.150 nan 0.000 0.448 64 Y N 1.607 122.041 120.300 0.224 0.000 2.064 64 Y HA -0.291 4.259 4.550 -0.000 0.000 0.262 64 Y C -0.377 175.618 175.900 0.158 0.000 1.243 64 Y CA 2.951 61.177 58.100 0.210 0.000 1.096 64 Y CB -1.523 36.978 38.460 0.069 0.000 0.915 64 Y HN 0.277 nan 8.280 nan 0.000 0.505 65 P HA -0.175 nan 4.420 nan 0.000 0.212 65 P C 1.536 178.838 177.300 0.004 0.000 1.178 65 P CA 3.132 66.214 63.100 -0.029 0.000 0.915 65 P CB -0.503 31.214 31.700 0.028 0.000 0.788 66 T N -0.861 113.749 114.554 0.094 0.000 2.849 66 T HA -0.169 4.181 4.350 -0.000 0.000 0.270 66 T C 1.548 176.364 174.700 0.194 0.000 1.066 66 T CA 1.120 63.290 62.100 0.117 0.000 1.130 66 T CB -0.941 67.995 68.868 0.113 0.000 0.864 66 T HN 0.041 nan 8.240 nan 0.000 0.481 67 F N 2.375 122.380 119.950 0.091 0.000 2.053 67 F HA 0.098 4.625 4.527 -0.000 0.000 0.292 67 F C 1.858 177.679 175.800 0.035 0.000 1.125 67 F CA 0.416 58.510 58.000 0.156 0.000 1.193 67 F CB -1.083 38.089 39.000 0.287 0.000 0.996 67 F HN -0.055 nan 8.300 nan 0.000 0.470 68 L N 1.204 122.069 121.223 -0.597 0.000 2.089 68 L HA -0.208 4.132 4.340 -0.000 0.000 0.213 68 L C 2.711 179.462 176.870 -0.199 0.000 1.079 68 L CA 1.823 56.252 54.840 -0.684 0.000 0.758 68 L CB -2.138 39.552 42.059 -0.615 0.000 0.891 68 L HN 0.400 nan 8.230 nan 0.000 0.433 69 A N -0.328 122.429 122.820 -0.105 0.000 1.842 69 A HA -0.245 4.074 4.320 -0.000 0.000 0.217 69 A C 2.331 179.918 177.584 0.005 0.000 1.206 69 A CA 3.214 55.237 52.037 -0.023 0.000 0.630 69 A CB -1.252 17.753 19.000 0.008 0.000 0.839 69 A HN 0.346 nan 8.150 nan 0.000 0.447 70 V N -1.606 118.328 119.914 0.033 0.000 2.407 70 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 70 V C 2.301 178.368 176.094 -0.045 0.000 1.055 70 V CA 1.867 64.183 62.300 0.026 0.000 1.049 70 V CB -1.223 30.660 31.823 0.101 0.000 0.662 70 V HN 0.528 nan 8.190 nan 0.000 0.455 71 L N -0.865 120.299 121.223 -0.098 0.000 1.978 71 L HA -0.205 4.135 4.340 -0.000 0.000 0.218 71 L C 2.452 179.123 176.870 -0.332 0.000 1.075 71 L CA 3.017 57.696 54.840 -0.268 0.000 0.767 71 L CB -0.497 41.197 42.059 -0.609 0.000 0.890 71 L HN 0.489 nan 8.230 nan 0.000 0.434 72 W N 0.246 121.420 121.300 -0.211 0.000 2.452 72 W HA -0.151 4.509 4.660 -0.000 0.000 0.313 72 W C 3.123 179.555 176.519 -0.145 0.000 1.176 72 W CA 1.577 58.819 57.345 -0.172 0.000 1.350 72 W CB -0.935 28.415 29.460 -0.184 0.000 1.148 72 W HN 0.330 nan 8.180 nan 0.000 0.498 73 S N 0.540 116.292 115.700 0.087 0.000 2.392 73 S HA -0.278 4.192 4.470 -0.000 0.000 0.232 73 S C 1.876 176.438 174.600 -0.064 0.000 1.041 73 S CA 1.613 59.804 58.200 -0.013 0.000 1.026 73 S CB -1.114 62.053 63.200 -0.056 0.000 0.845 73 S HN 0.191 nan 8.310 nan 0.000 0.465 74 A N 1.720 124.485 122.820 -0.091 0.000 1.898 74 A HA 0.364 4.684 4.320 -0.000 0.000 0.214 74 A C 2.378 179.892 177.584 -0.116 0.000 1.183 74 A CA 1.152 53.113 52.037 -0.127 0.000 0.622 74 A CB -1.507 17.384 19.000 -0.183 0.000 0.824 74 A HN 0.673 nan 8.150 nan 0.000 0.444 75 G N -1.202 107.518 108.800 -0.133 0.000 2.598 75 G HA2 0.159 4.119 3.960 -0.000 0.000 0.215 75 G HA3 0.159 4.119 3.960 -0.000 0.000 0.215 75 G C 1.142 176.011 174.900 -0.053 0.000 1.131 75 G CA 0.745 45.766 45.100 -0.132 0.000 0.785 75 G HN 0.307 nan 8.290 nan 0.000 0.539 76 L N -0.581 120.633 121.223 -0.015 0.000 2.379 76 L HA 0.373 4.713 4.340 -0.000 0.000 0.190 76 L C 2.533 179.385 176.870 -0.029 0.000 1.111 76 L CA 0.501 55.344 54.840 0.006 0.000 0.820 76 L CB -1.278 40.802 42.059 0.035 0.000 1.046 76 L HN 0.016 nan 8.230 nan 0.000 0.485 77 L N -0.764 120.426 121.223 -0.055 0.000 2.127 77 L HA -0.135 4.205 4.340 -0.000 0.000 0.211 77 L C 1.005 177.848 176.870 -0.044 0.000 1.089 77 L CA 0.926 55.723 54.840 -0.073 0.000 0.757 77 L CB -0.716 41.278 42.059 -0.109 0.000 0.899 77 L HN 0.263 nan 8.230 nan 0.000 0.434 78 C N -1.055 118.221 119.300 -0.041 0.000 2.498 78 C HA 0.509 4.969 4.460 -0.000 0.000 0.316 78 C C 0.792 175.769 174.990 -0.021 0.000 1.209 78 C CA -1.201 57.805 59.018 -0.019 0.000 1.518 78 C CB 1.017 28.750 27.740 -0.011 0.000 2.147 78 C HN 0.239 nan 8.230 nan 0.000 0.483 79 S N 3.164 118.861 115.700 -0.005 0.000 2.715 79 S HA -0.093 4.377 4.470 -0.000 0.000 0.318 79 S C 1.232 175.820 174.600 -0.021 0.000 1.242 79 S CA 0.647 58.843 58.200 -0.007 0.000 1.044 79 S CB 0.355 63.557 63.200 0.004 0.000 0.760 79 S HN 0.961 nan 8.310 nan 0.000 0.501 80 Q N 2.976 122.759 119.800 -0.029 0.000 2.032 80 Q HA -0.291 4.049 4.340 -0.000 0.000 0.217 80 Q C 1.753 177.723 176.000 -0.050 0.000 1.058 80 Q CA 3.031 58.805 55.803 -0.049 0.000 0.911 80 Q CB -0.548 28.171 28.738 -0.031 0.000 1.045 80 Q HN 0.721 nan 8.270 nan 0.000 0.429 81 V N 1.829 121.732 119.914 -0.018 0.000 2.220 81 V HA -0.304 3.816 4.120 -0.000 0.000 0.250 81 V C -0.597 175.518 176.094 0.036 0.000 1.053 81 V CA 2.801 65.104 62.300 0.005 0.000 1.019 81 V CB -2.283 29.546 31.823 0.009 0.000 0.646 81 V HN 0.546 nan 8.190 nan 0.000 0.455 82 P HA -0.273 nan 4.420 nan 0.000 0.216 82 P C 1.652 178.990 177.300 0.064 0.000 1.157 82 P CA 2.803 65.970 63.100 0.112 0.000 0.880 82 P CB -0.272 31.515 31.700 0.145 0.000 0.791 83 A N 0.351 123.132 122.820 -0.065 0.000 1.908 83 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 83 A C 2.534 180.028 177.584 -0.150 0.000 1.181 83 A CA 2.631 54.555 52.037 -0.187 0.000 0.627 83 A CB -1.568 17.314 19.000 -0.196 0.000 0.818 83 A HN 0.268 nan 8.150 nan 0.000 0.445 84 A N -1.160 121.594 122.820 -0.110 0.000 1.855 84 A HA -0.021 4.299 4.320 -0.000 0.000 0.215 84 A C 2.086 179.649 177.584 -0.035 0.000 1.191 84 A CA 1.616 53.582 52.037 -0.118 0.000 0.613 84 A CB -0.789 18.151 19.000 -0.100 0.000 0.829 84 A HN 0.743 nan 8.150 nan 0.000 0.442 85 F N 1.140 121.038 119.950 -0.086 0.000 2.095 85 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 85 F C 2.505 178.271 175.800 -0.056 0.000 1.104 85 F CA 1.213 59.175 58.000 -0.063 0.000 1.232 85 F CB -0.550 38.440 39.000 -0.016 0.000 0.987 85 F HN 0.273 nan 8.300 nan 0.000 0.475 86 A N 0.718 123.654 122.820 0.193 0.000 1.869 86 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 86 A C 2.541 180.098 177.584 -0.045 0.000 1.203 86 A CA 2.239 54.330 52.037 0.090 0.000 0.638 86 A CB -1.926 17.009 19.000 -0.107 0.000 0.831 86 A HN 0.551 nan 8.150 nan 0.000 0.450 87 G N -0.599 108.203 108.800 0.003 0.000 2.475 87 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.220 87 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.220 87 G C 0.943 175.823 174.900 -0.033 0.000 1.125 87 G CA 0.852 46.051 45.100 0.165 0.000 0.755 87 G HN 0.454 nan 8.290 nan 0.000 0.565 91 L N 1.107 122.276 121.223 -0.091 0.000 2.189 91 L HA -0.168 4.172 4.340 -0.000 0.000 0.214 91 L C 2.152 179.234 176.870 0.353 0.000 1.097 91 L CA 1.809 56.656 54.840 0.012 0.000 0.764 91 L CB -1.449 40.613 42.059 0.005 0.000 0.900 91 L HN 0.228 nan 8.230 nan 0.000 0.436 92 F N -0.945 119.049 119.950 0.073 0.000 2.149 92 F HA -0.057 4.470 4.527 -0.000 0.000 0.294 92 F C 2.452 178.350 175.800 0.164 0.000 1.095 92 F CA 0.818 58.878 58.000 0.101 0.000 1.276 92 F CB -1.328 37.697 39.000 0.043 0.000 1.023 92 F HN -0.107 nan 8.300 nan 0.000 0.480 93 V N 0.165 120.302 119.914 0.371 0.000 2.332 93 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 93 V C 2.607 179.012 176.094 0.519 0.000 1.055 93 V CA 1.576 64.069 62.300 0.323 0.000 1.038 93 V CB -0.804 31.117 31.823 0.163 0.000 0.651 93 V HN 0.210 nan 8.190 nan 0.000 0.450 94 R N -0.153 120.725 120.500 0.631 0.000 2.103 94 R HA -0.229 4.111 4.340 -0.000 0.000 0.234 94 R C 2.500 179.170 176.300 0.616 0.000 1.132 94 R CA 2.235 58.852 56.100 0.861 0.000 0.925 94 R CB -0.635 30.009 30.300 0.572 0.000 0.842 94 R HN 0.478 nan 8.270 nan 0.000 0.430 95 Q N 1.012 121.111 119.800 0.499 0.000 2.029 95 Q HA -0.189 4.151 4.340 -0.000 0.000 0.209 95 Q C 1.881 178.003 176.000 0.204 0.000 0.999 95 Q CA 1.965 57.968 55.803 0.333 0.000 0.857 95 Q CB -0.274 28.613 28.738 0.248 0.000 0.926 95 Q HN 0.025 nan 8.270 nan 0.000 0.415 96 K N -0.568 119.965 120.400 0.221 0.000 2.063 96 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 96 K C 1.931 178.671 176.600 0.232 0.000 1.048 96 K CA 1.396 57.785 56.287 0.170 0.000 0.928 96 K CB -1.040 31.556 32.500 0.160 0.000 0.713 96 K HN 0.328 nan 8.250 nan 0.000 0.442 97 Y N 0.638 121.038 120.300 0.167 0.000 2.070 97 Y HA -0.226 4.324 4.550 -0.000 0.000 0.279 97 Y C 2.081 178.048 175.900 0.111 0.000 1.134 97 Y CA 1.167 59.337 58.100 0.116 0.000 1.113 97 Y CB -1.092 37.468 38.460 0.166 0.000 0.981 97 Y HN 0.094 nan 8.280 nan 0.000 0.487 98 F N 0.379 120.195 119.950 -0.222 0.000 2.091 98 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 98 F C 2.433 178.068 175.800 -0.275 0.000 1.103 98 F CA 1.689 59.408 58.000 -0.469 0.000 1.228 98 F CB -1.186 37.324 39.000 -0.818 0.000 0.984 98 F HN -0.025 nan 8.300 nan 0.000 0.477 99 V N 0.257 120.028 119.914 -0.239 0.000 2.343 99 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 99 V C 2.694 178.739 176.094 -0.080 0.000 1.051 99 V CA 2.019 64.152 62.300 -0.277 0.000 1.036 99 V CB -1.411 30.316 31.823 -0.161 0.000 0.654 99 V HN 0.512 nan 8.190 nan 0.000 0.451 100 G N -2.386 106.446 108.800 0.054 0.000 2.559 100 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 100 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 100 G C 1.255 176.276 174.900 0.201 0.000 1.126 100 G CA 0.327 45.495 45.100 0.112 0.000 0.778 100 G HN 0.535 nan 8.290 nan 0.000 0.543 101 Y N 0.066 120.385 120.300 0.032 0.000 2.493 101 Y HA 0.387 4.937 4.550 -0.000 0.000 0.275 101 Y C 1.504 177.390 175.900 -0.023 0.000 1.183 101 Y CA -1.512 56.609 58.100 0.036 0.000 1.258 101 Y CB -0.005 38.465 38.460 0.017 0.000 1.108 101 Y HN 0.161 nan 8.280 nan 0.000 0.521 102 L N -0.634 120.615 121.223 0.043 0.000 2.452 102 L HA 0.578 4.918 4.340 -0.000 0.000 0.194 102 L C 1.501 178.362 176.870 -0.014 0.000 1.251 102 L CA 1.238 56.038 54.840 -0.067 0.000 2.559 102 L CB -0.957 40.997 42.059 -0.175 0.000 2.362 102 L HN 0.245 nan 8.230 nan 0.000 1.086 103 G N -0.198 108.591 108.800 -0.018 0.000 2.561 103 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.360 103 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.360 103 G C -0.459 174.444 174.900 0.005 0.000 1.328 103 G CA 0.616 45.717 45.100 0.000 0.000 0.918 103 G HN 0.833 nan 8.290 nan 0.000 0.542 104 E N -1.211 118.996 120.200 0.012 0.000 2.481 104 E HA 0.480 4.830 4.350 -0.000 0.000 0.301 104 E C 0.326 176.934 176.600 0.014 0.000 0.948 104 E CA -0.602 55.804 56.400 0.011 0.000 0.804 104 E CB 1.540 31.244 29.700 0.006 0.000 1.265 104 E HN 0.735 nan 8.360 nan 0.000 0.406 105 R N -0.352 120.158 120.500 0.017 0.000 3.963 105 R HA -0.125 4.215 4.340 -0.000 0.000 0.394 105 R C -0.435 175.878 176.300 0.022 0.000 1.131 105 R CA 1.268 57.378 56.100 0.017 0.000 1.059 105 R CB -1.872 28.435 30.300 0.012 0.000 1.614 105 R HN 0.483 nan 8.270 nan 0.000 0.546 106 T N 1.093 115.665 114.554 0.029 0.000 2.943 106 T HA 0.279 4.629 4.350 -0.000 0.000 0.284 106 T C 0.124 174.852 174.700 0.046 0.000 1.015 106 T CA -0.776 61.344 62.100 0.035 0.000 1.042 106 T CB 1.584 70.474 68.868 0.038 0.000 1.055 106 T HN 0.081 nan 8.240 nan 0.000 0.500 107 Q N 1.767 121.593 119.800 0.043 0.000 2.263 107 Q HA 0.304 4.644 4.340 -0.000 0.000 0.270 107 Q C 0.418 176.462 176.000 0.073 0.000 1.104 107 Q CA -0.413 55.419 55.803 0.049 0.000 0.909 107 Q CB 0.173 28.932 28.738 0.034 0.000 1.214 107 Q HN 0.672 nan 8.270 nan 0.000 0.400 108 S N 2.002 117.768 115.700 0.110 0.000 2.580 108 S HA 0.150 4.620 4.470 -0.000 0.000 0.274 108 S C 0.227 174.905 174.600 0.130 0.000 1.329 108 S CA -0.674 57.638 58.200 0.187 0.000 1.036 108 S CB 1.428 64.817 63.200 0.316 0.000 0.919 108 S HN 0.618 nan 8.310 nan 0.000 0.515 109 T N 3.253 117.857 114.554 0.083 0.000 2.794 109 T HA 0.540 4.890 4.350 -0.000 0.000 0.304 109 T C -2.107 172.410 174.700 -0.304 0.000 0.973 109 T CA -1.763 60.299 62.100 -0.062 0.000 0.972 109 T CB 0.433 69.286 68.868 -0.026 0.000 0.952 109 T HN 0.607 nan 8.240 nan 0.000 0.509 110 P HA 0.564 nan 4.420 nan 0.000 0.328 110 P C 0.347 177.526 177.300 -0.202 0.000 1.305 110 P CA 0.068 63.045 63.100 -0.206 0.000 0.745 110 P CB 0.006 31.681 31.700 -0.041 0.000 1.462 111 G N -0.084 108.665 108.800 -0.085 0.000 3.038 111 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.241 111 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.241 111 G C 0.320 175.232 174.900 0.021 0.000 0.968 111 G CA 0.083 45.155 45.100 -0.046 0.000 0.949 111 G HN 0.645 nan 8.290 nan 0.000 0.394 112 Y N 1.883 122.175 120.300 -0.012 0.000 2.639 112 Y HA 0.221 4.771 4.550 -0.000 0.000 0.297 112 Y C 1.333 177.300 175.900 0.112 0.000 1.151 112 Y CA -0.615 57.536 58.100 0.086 0.000 1.335 112 Y CB -0.405 38.135 38.460 0.133 0.000 0.994 112 Y HN 0.544 nan 8.280 nan 0.000 0.548 113 I N 3.911 124.672 120.570 0.320 0.000 2.576 113 I HA -0.004 4.166 4.170 -0.000 0.000 0.288 113 I C -0.718 175.446 176.117 0.079 0.000 1.126 113 I CA 0.176 61.577 61.300 0.168 0.000 1.362 113 I CB -0.535 37.518 38.000 0.089 0.000 1.419 113 I HN 0.138 nan 8.210 nan 0.000 0.533 114 F N 4.664 124.523 119.950 -0.152 0.000 2.507 114 F HA 0.754 5.281 4.527 -0.000 0.000 0.328 114 F C 0.343 176.014 175.800 -0.215 0.000 1.136 114 F CA -2.103 55.770 58.000 -0.211 0.000 0.930 114 F CB 1.098 39.987 39.000 -0.184 0.000 1.166 114 F HN 0.569 nan 8.300 nan 0.000 0.436 115 G N 3.787 112.342 108.800 -0.409 0.000 2.452 115 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.275 115 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.275 115 G C 0.541 175.169 174.900 -0.453 0.000 1.131 115 G CA 0.217 44.972 45.100 -0.575 0.000 1.031 115 G HN 1.033 nan 8.290 nan 0.000 0.511 116 K N -0.262 119.988 120.400 -0.251 0.000 2.057 116 K HA -0.041 4.279 4.320 -0.000 0.000 0.206 116 K C 2.850 179.366 176.600 -0.140 0.000 1.050 116 K CA 1.435 57.618 56.287 -0.173 0.000 0.935 116 K CB -0.133 32.302 32.500 -0.109 0.000 0.715 116 K HN 0.598 nan 8.250 nan 0.000 0.439 117 R N 0.354 120.786 120.500 -0.112 0.000 2.075 117 R HA -0.031 4.309 4.340 -0.000 0.000 0.226 117 R C 2.313 178.610 176.300 -0.004 0.000 1.114 117 R CA 0.930 57.003 56.100 -0.044 0.000 0.972 117 R CB -0.812 29.470 30.300 -0.029 0.000 0.869 117 R HN 0.182 nan 8.270 nan 0.000 0.437 118 I N 2.618 123.134 120.570 -0.091 0.000 2.087 118 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 118 I C 2.654 178.730 176.117 -0.067 0.000 1.054 118 I CA 1.744 62.993 61.300 -0.084 0.000 1.311 118 I CB -0.280 37.544 38.000 -0.294 0.000 1.024 118 I HN 0.229 nan 8.210 nan 0.000 0.402 119 I N -0.168 120.295 120.570 -0.179 0.000 2.676 119 I HA -0.196 3.974 4.170 -0.000 0.000 0.259 119 I C 2.233 178.377 176.117 0.045 0.000 1.194 119 I CA 1.366 62.631 61.300 -0.058 0.000 1.473 119 I CB -0.870 37.080 38.000 -0.083 0.000 1.096 119 I HN 0.281 nan 8.210 nan 0.000 0.443 120 L N 0.926 122.166 121.223 0.027 0.000 2.027 120 L HA -0.189 4.151 4.340 -0.000 0.000 0.206 120 L C 2.587 179.597 176.870 0.234 0.000 1.074 120 L CA 1.997 56.876 54.840 0.066 0.000 0.745 120 L CB -1.018 41.044 42.059 0.005 0.000 0.898 120 L HN 0.282 nan 8.230 nan 0.000 0.433 121 F N 0.906 120.880 119.950 0.040 0.000 2.046 121 F HA -0.246 4.281 4.527 -0.000 0.000 0.297 121 F C 2.315 178.168 175.800 0.087 0.000 1.123 121 F CA 1.404 59.438 58.000 0.057 0.000 1.199 121 F CB -1.040 37.977 39.000 0.028 0.000 0.972 121 F HN 0.023 nan 8.300 nan 0.000 0.474 122 L N 0.055 121.162 121.223 -0.194 0.000 2.129 122 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 122 L C 2.463 179.308 176.870 -0.040 0.000 1.087 122 L CA 1.770 56.434 54.840 -0.295 0.000 0.757 122 L CB -2.008 39.957 42.059 -0.157 0.000 0.896 122 L HN 0.368 nan 8.230 nan 0.000 0.434 123 F N -0.441 119.486 119.950 -0.039 0.000 2.146 123 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 123 F C 1.386 177.194 175.800 0.013 0.000 1.096 123 F CA 0.310 58.305 58.000 -0.009 0.000 1.275 123 F CB -0.007 38.997 39.000 0.006 0.000 1.008 123 F HN -0.096 nan 8.300 nan 0.000 0.480 127 V N 3.071 122.758 119.914 -0.378 0.000 2.828 127 V HA -0.096 4.024 4.120 -0.000 0.000 0.260 127 V C 2.109 178.151 176.094 -0.088 0.000 1.101 127 V CA 2.238 64.358 62.300 -0.301 0.000 1.123 127 V CB -0.864 30.725 31.823 -0.390 0.000 0.704 127 V HN 0.605 nan 8.190 nan 0.000 0.493 128 A N 0.199 122.994 122.820 -0.042 0.000 1.822 128 A HA 0.050 4.370 4.320 -0.000 0.000 0.214 128 A C 2.443 180.099 177.584 0.121 0.000 1.245 128 A CA 1.501 53.580 52.037 0.071 0.000 0.608 128 A CB -1.703 17.337 19.000 0.066 0.000 0.896 128 A HN 0.590 nan 8.150 nan 0.000 0.457 129 G N -0.290 108.533 108.800 0.038 0.000 2.503 129 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.221 129 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.221 129 G C 1.417 176.300 174.900 -0.029 0.000 1.131 129 G CA 1.186 46.292 45.100 0.010 0.000 0.756 129 G HN 0.363 nan 8.290 nan 0.000 0.572 130 I N 0.375 120.893 120.570 -0.086 0.000 2.248 130 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 130 I C 2.369 178.373 176.117 -0.187 0.000 1.107 130 I CA 1.319 62.500 61.300 -0.198 0.000 1.373 130 I CB -0.650 37.218 38.000 -0.219 0.000 1.055 130 I HN 0.335 nan 8.210 nan 0.000 0.418 131 F N 2.031 121.879 119.950 -0.170 0.000 2.188 131 F HA -0.100 4.427 4.527 -0.000 0.000 0.289 131 F C 2.285 178.057 175.800 -0.047 0.000 1.082 131 F CA 1.508 59.445 58.000 -0.105 0.000 1.282 131 F CB -1.058 37.913 39.000 -0.049 0.000 1.060 131 F HN 0.160 nan 8.300 nan 0.000 0.493 132 N N 0.301 118.746 118.700 -0.426 0.000 2.258 132 N HA -0.337 4.403 4.740 -0.000 0.000 0.187 132 N C 1.955 177.266 175.510 -0.333 0.000 1.012 132 N CA 1.963 54.708 53.050 -0.510 0.000 0.870 132 N CB -0.970 37.459 38.487 -0.097 0.000 0.977 132 N HN 0.648 nan 8.380 nan 0.000 0.434 133 Y N 0.350 120.468 120.300 -0.302 0.000 2.200 133 Y HA -0.151 4.399 4.550 -0.000 0.000 0.290 133 Y C 1.860 177.682 175.900 -0.130 0.000 1.137 133 Y CA 1.311 59.288 58.100 -0.205 0.000 1.163 133 Y CB -0.700 37.625 38.460 -0.225 0.000 0.988 133 Y HN -0.090 nan 8.280 nan 0.000 0.518 134 Y N 0.623 120.704 120.300 -0.365 0.000 2.333 134 Y HA -0.215 4.335 4.550 -0.000 0.000 0.290 134 Y C 2.338 177.705 175.900 -0.887 0.000 1.144 134 Y CA 0.648 58.387 58.100 -0.601 0.000 1.228 134 Y CB -0.588 37.629 38.460 -0.405 0.000 0.985 134 Y HN 0.263 nan 8.280 nan 0.000 0.542 135 L N -0.774 120.077 121.223 -0.621 0.000 1.993 135 L HA -0.191 4.149 4.340 -0.000 0.000 0.206 135 L C 2.228 178.846 176.870 -0.419 0.000 1.074 135 L CA 1.425 55.863 54.840 -0.671 0.000 0.746 135 L CB -1.091 40.621 42.059 -0.580 0.000 0.896 135 L HN 0.131 nan 8.230 nan 0.000 0.435 136 I N -0.412 119.980 120.570 -0.295 0.000 2.399 136 I HA -0.349 3.821 4.170 -0.000 0.000 0.254 136 I C 2.467 178.531 176.117 -0.089 0.000 1.146 136 I CA 1.265 62.475 61.300 -0.149 0.000 1.412 136 I CB -0.483 37.439 38.000 -0.131 0.000 1.076 136 I HN 0.179 nan 8.210 nan 0.000 0.432 137 F N 1.075 120.760 119.950 -0.441 0.000 2.234 137 F HA -0.097 4.430 4.527 -0.000 0.000 0.296 137 F C 1.947 177.797 175.800 0.084 0.000 1.089 137 F CA 1.279 59.083 58.000 -0.326 0.000 1.343 137 F CB -0.297 38.325 39.000 -0.630 0.000 1.040 137 F HN -0.080 nan 8.300 nan 0.000 0.498 138 F N -0.500 119.206 119.950 -0.406 0.000 2.222 138 F HA 0.148 4.675 4.527 -0.000 0.000 0.285 138 F C 1.227 177.095 175.800 0.114 0.000 1.068 138 F CA 0.373 58.149 58.000 -0.374 0.000 1.265 138 F CB -1.507 37.143 39.000 -0.584 0.000 1.087 138 F HN -0.264 nan 8.300 nan 0.000 0.511 139 F N 1.096 121.085 119.950 0.066 0.000 2.759 139 F HA 0.583 5.110 4.527 -0.000 0.000 0.322 139 F C 0.792 176.591 175.800 -0.001 0.000 1.199 139 F CA -1.351 56.658 58.000 0.015 0.000 1.272 139 F CB -0.892 38.113 39.000 0.009 0.000 1.467 139 F HN -0.136 nan 8.300 nan 0.000 0.561 140 G N 0.000 108.904 108.800 0.173 0.000 5.446 140 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 140 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 140 G CA 0.000 45.159 45.100 0.098 0.000 0.502 140 G HN 0.000 nan 8.290 nan 0.000 0.925