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 1ln1_1_A DATA FIRST_RESID 8 DATA SEQUENCE FSEEQFWEAC AELQQPALAG ADWQLLVETS GISIYRLLDK KTGLYEYKVF DATA SEQUENCE GVLEDcSPTL LADIYMDSDY RKQWDQYVKE LYEQECNGET VVYWEVKYPF DATA SEQUENCE PMSNRDYVYL RQRRDLDMEG RKIHVILARS TSMPQLGERS GVIRVKQYKQ DATA SEQUENCE SLAIESDGKK GSKVFMYYFD NPGGQIPSWL INWAAKNGVP NFLKDMARAc DATA SEQUENCE QNY 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 F HA 0.000 nan 4.527 nan 0.000 0.279 8 F C 0.000 175.874 175.800 0.123 0.000 0.967 8 F CA 0.000 58.017 58.000 0.029 0.000 1.383 8 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 9 S N 0.974 116.842 115.700 0.279 0.000 2.587 9 S HA 0.153 4.622 4.470 -0.002 0.000 0.260 9 S C 1.059 175.849 174.600 0.318 0.000 1.353 9 S CA -0.359 57.987 58.200 0.243 0.000 0.995 9 S CB 1.288 64.590 63.200 0.170 0.000 0.912 9 S HN 0.681 nan 8.310 nan 0.000 0.568 10 E N 0.825 121.200 120.200 0.292 0.000 2.023 10 E HA -0.239 4.110 4.350 -0.002 0.000 0.196 10 E C 1.997 178.793 176.600 0.327 0.000 1.003 10 E CA 1.493 58.081 56.400 0.314 0.000 0.809 10 E CB -0.454 29.471 29.700 0.375 0.000 0.755 10 E HN 0.935 nan 8.360 nan 0.000 0.449 11 E N 1.153 121.585 120.200 0.388 0.000 2.136 11 E HA -0.325 4.024 4.350 -0.002 0.000 0.208 11 E C 2.103 178.831 176.600 0.213 0.000 1.035 11 E CA 1.844 58.465 56.400 0.369 0.000 0.838 11 E CB -0.067 29.761 29.700 0.213 0.000 0.748 11 E HN 0.296 nan 8.360 nan 0.000 0.459 12 Q N -0.848 119.001 119.800 0.082 0.000 2.135 12 Q HA -0.182 4.157 4.340 -0.002 0.000 0.204 12 Q C 2.135 178.023 176.000 -0.187 0.000 0.981 12 Q CA 1.815 57.567 55.803 -0.085 0.000 0.856 12 Q CB -0.227 28.404 28.738 -0.180 0.000 0.902 12 Q HN 0.382 nan 8.270 nan 0.000 0.425 13 F N -1.212 118.610 119.950 -0.215 0.000 2.146 13 F HA -0.199 4.327 4.527 -0.002 0.000 0.298 13 F C 1.801 177.374 175.800 -0.378 0.000 1.096 13 F CA 0.996 58.771 58.000 -0.375 0.000 1.275 13 F CB -0.262 38.393 39.000 -0.576 0.000 1.008 13 F HN 0.149 nan 8.300 nan 0.000 0.480 14 W N 0.390 121.800 121.300 0.184 0.000 2.379 14 W HA -0.144 4.515 4.660 -0.001 0.000 0.307 14 W C 2.401 178.954 176.519 0.058 0.000 1.200 14 W CA 0.988 58.393 57.345 0.099 0.000 1.297 14 W CB -0.693 28.809 29.460 0.070 0.000 1.140 14 W HN -0.074 nan 8.180 nan 0.000 0.507 15 E N 0.156 120.484 120.200 0.213 0.000 2.171 15 E HA -0.211 4.138 4.350 -0.002 0.000 0.197 15 E C 2.044 178.699 176.600 0.091 0.000 0.997 15 E CA 1.388 57.853 56.400 0.108 0.000 0.810 15 E CB -0.308 29.411 29.700 0.032 0.000 0.738 15 E HN 0.201 nan 8.360 nan 0.000 0.467 16 A N -0.702 122.152 122.820 0.057 0.000 2.252 16 A HA -0.040 4.279 4.320 -0.002 0.000 0.207 16 A C 1.654 179.363 177.584 0.207 0.000 1.194 16 A CA 0.394 52.488 52.037 0.095 0.000 0.809 16 A CB -0.206 18.763 19.000 -0.051 0.000 0.814 16 A HN 0.359 nan 8.150 nan 0.000 0.482 17 C N -2.606 116.800 119.300 0.176 0.000 2.964 17 C HA 0.419 4.878 4.460 -0.002 0.000 0.358 17 C C 2.858 177.893 174.990 0.075 0.000 1.289 17 C CA -0.110 59.004 59.018 0.160 0.000 1.856 17 C CB -0.687 27.157 27.740 0.174 0.000 2.488 17 C HN 0.732 nan 8.230 nan 0.000 0.604 18 A N 2.268 125.110 122.820 0.037 0.000 1.877 18 A HA -0.297 4.022 4.320 -0.002 0.000 0.218 18 A C 1.778 179.238 177.584 -0.207 0.000 1.301 18 A CA 2.209 54.207 52.037 -0.064 0.000 0.699 18 A CB -0.975 17.985 19.000 -0.068 0.000 0.844 18 A HN 0.707 nan 8.150 nan 0.000 0.464 19 E N -0.317 119.593 120.200 -0.484 0.000 2.501 19 E HA -0.138 4.211 4.350 -0.002 0.000 0.203 19 E C 1.620 177.931 176.600 -0.481 0.000 1.072 19 E CA 0.652 56.640 56.400 -0.686 0.000 0.885 19 E CB -0.339 28.596 29.700 -1.276 0.000 0.813 19 E HN 0.472 nan 8.360 nan 0.000 0.556 20 L N 1.089 122.157 121.223 -0.258 0.000 2.046 20 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 20 L C 2.219 179.090 176.870 0.002 0.000 1.077 20 L CA 1.870 56.726 54.840 0.027 0.000 0.747 20 L CB -0.222 41.907 42.059 0.116 0.000 0.896 20 L HN 0.053 nan 8.230 nan 0.000 0.432 21 Q N -1.405 118.366 119.800 -0.048 0.000 2.036 21 Q HA -0.056 4.283 4.340 -0.002 0.000 0.195 21 Q C 0.337 176.279 176.000 -0.095 0.000 0.971 21 Q CA 0.683 56.457 55.803 -0.048 0.000 0.826 21 Q CB 0.405 29.119 28.738 -0.040 0.000 0.896 21 Q HN 0.342 nan 8.270 nan 0.000 0.449 22 Q N 0.694 120.408 119.800 -0.144 0.000 2.309 22 Q HA 0.296 4.635 4.340 -0.002 0.000 0.270 22 Q C -2.652 173.180 176.000 -0.280 0.000 1.023 22 Q CA -2.382 53.307 55.803 -0.190 0.000 0.758 22 Q CB 1.892 30.541 28.738 -0.148 0.000 1.247 22 Q HN -0.119 nan 8.270 nan 0.000 0.455 23 P HA 0.216 nan 4.420 nan 0.000 0.269 23 P C -1.319 175.735 177.300 -0.411 0.000 1.263 23 P CA 0.031 62.803 63.100 -0.548 0.000 0.813 23 P CB 0.699 31.786 31.700 -1.022 0.000 0.868 24 A N 4.063 126.690 122.820 -0.322 0.000 2.309 24 A HA 0.484 4.803 4.320 -0.002 0.000 0.290 24 A C 0.413 177.824 177.584 -0.288 0.000 1.206 24 A CA -0.119 51.776 52.037 -0.236 0.000 0.850 24 A CB -0.257 18.649 19.000 -0.158 0.000 1.118 24 A HN 0.624 nan 8.150 nan 0.000 0.523 25 L N 1.794 122.879 121.223 -0.231 0.000 3.888 25 L HA 0.164 4.503 4.340 -0.002 0.000 0.369 25 L C 1.878 178.794 176.870 0.077 0.000 1.200 25 L CA 0.640 55.353 54.840 -0.212 0.000 1.268 25 L CB 0.135 41.961 42.059 -0.388 0.000 1.573 25 L HN 0.703 nan 8.230 nan 0.000 0.632 26 A N 0.359 123.190 122.820 0.018 0.000 2.072 26 A HA 0.152 4.471 4.320 -0.002 0.000 0.216 26 A C 2.194 179.826 177.584 0.079 0.000 1.156 26 A CA 1.326 53.391 52.037 0.046 0.000 0.701 26 A CB -0.578 18.419 19.000 -0.004 0.000 0.816 26 A HN 0.346 nan 8.150 nan 0.000 0.458 27 G N -0.572 108.285 108.800 0.095 0.000 2.462 27 G HA2 0.242 4.201 3.960 -0.002 0.000 0.220 27 G HA3 0.242 4.201 3.960 -0.002 0.000 0.220 27 G C 0.655 175.614 174.900 0.099 0.000 1.121 27 G CA 1.371 46.524 45.100 0.088 0.000 0.758 27 G HN 1.002 nan 8.290 nan 0.000 0.559 28 A N -0.773 122.149 122.820 0.169 0.000 2.525 28 A HA 0.565 4.884 4.320 -0.002 0.000 0.291 28 A C -0.972 176.658 177.584 0.077 0.000 1.268 28 A CA -0.283 51.800 52.037 0.078 0.000 0.712 28 A CB 0.459 19.452 19.000 -0.013 0.000 1.320 28 A HN -0.066 nan 8.150 nan 0.000 0.456 29 D N 0.255 120.623 120.400 -0.053 0.000 3.032 29 D HA 0.210 4.849 4.640 -0.002 0.000 0.241 29 D C -0.987 175.291 176.300 -0.037 0.000 1.196 29 D CA -0.090 53.895 54.000 -0.025 0.000 0.927 29 D CB -0.597 40.170 40.800 -0.056 0.000 1.129 29 D HN 0.315 nan 8.370 nan 0.000 0.458 30 W N 1.694 123.046 121.300 0.087 0.000 2.381 30 W HA 0.185 4.844 4.660 -0.002 0.000 0.321 30 W C 0.809 177.472 176.519 0.240 0.000 1.407 30 W CA -0.323 57.123 57.345 0.169 0.000 1.274 30 W CB 0.521 30.086 29.460 0.176 0.000 1.310 30 W HN 0.045 nan 8.180 nan 0.000 0.551 31 Q N 3.167 123.209 119.800 0.403 0.000 2.309 31 Q HA 0.381 4.720 4.340 -0.002 0.000 0.264 31 Q C -0.368 175.787 176.000 0.259 0.000 1.008 31 Q CA -1.442 54.546 55.803 0.307 0.000 0.853 31 Q CB 2.643 31.474 28.738 0.156 0.000 1.314 31 Q HN 0.407 nan 8.270 nan 0.000 0.448 32 L N 1.624 122.891 121.223 0.074 0.000 2.474 32 L HA -0.015 4.324 4.340 -0.002 0.000 0.259 32 L C 0.196 176.981 176.870 -0.142 0.000 1.232 32 L CA 0.675 55.290 54.840 -0.376 0.000 0.821 32 L CB 0.397 42.230 42.059 -0.376 0.000 1.108 32 L HN 0.763 nan 8.230 nan 0.000 0.495 33 L N 1.471 122.593 121.223 -0.168 0.000 3.337 33 L HA 0.479 4.818 4.340 -0.002 0.000 0.313 33 L C -0.934 175.895 176.870 -0.068 0.000 1.071 33 L CA 0.311 55.117 54.840 -0.056 0.000 1.192 33 L CB 0.730 42.798 42.059 0.014 0.000 1.895 33 L HN 0.332 nan 8.230 nan 0.000 0.596 34 V N 0.589 120.442 119.914 -0.101 0.000 3.000 34 V HA 0.485 4.604 4.120 -0.002 0.000 0.300 34 V C -1.496 174.561 176.094 -0.061 0.000 1.251 34 V CA -0.656 61.601 62.300 -0.073 0.000 0.972 34 V CB 2.345 34.130 31.823 -0.063 0.000 1.065 34 V HN 0.170 nan 8.190 nan 0.000 0.431 35 E N 1.834 122.013 120.200 -0.035 0.000 2.274 35 E HA 0.732 5.081 4.350 -0.002 0.000 0.269 35 E C -1.338 175.262 176.600 0.000 0.000 0.891 35 E CA -0.603 55.795 56.400 -0.004 0.000 0.784 35 E CB 2.545 32.245 29.700 0.001 0.000 1.225 35 E HN 0.603 nan 8.360 nan 0.000 0.412 36 T N 0.442 115.005 114.554 0.014 0.000 2.957 36 T HA 0.120 4.469 4.350 -0.002 0.000 0.336 36 T C -0.311 174.403 174.700 0.024 0.000 1.462 36 T CA -0.288 61.819 62.100 0.011 0.000 1.073 36 T CB 1.417 70.282 68.868 -0.005 0.000 1.319 36 T HN 0.708 nan 8.240 nan 0.000 0.485 37 S N 0.523 116.233 115.700 0.018 0.000 3.521 37 S HA -0.125 4.344 4.470 -0.002 0.000 0.362 37 S C 1.158 175.777 174.600 0.032 0.000 1.044 37 S CA 1.408 59.619 58.200 0.019 0.000 1.091 37 S CB -2.253 60.956 63.200 0.014 0.000 0.908 37 S HN 2.689 nan 8.310 nan 0.000 0.473 38 G N -0.230 108.592 108.800 0.038 0.000 2.298 38 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.287 38 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.287 38 G C -0.151 174.794 174.900 0.076 0.000 1.075 38 G CA 0.295 45.426 45.100 0.052 0.000 0.960 38 G HN 1.210 nan 8.290 nan 0.000 0.502 39 I N 0.220 120.838 120.570 0.080 0.000 2.656 39 I HA 0.443 4.612 4.170 -0.002 0.000 0.292 39 I C 0.062 176.246 176.117 0.113 0.000 1.144 39 I CA -0.672 60.694 61.300 0.110 0.000 1.038 39 I CB 2.408 40.459 38.000 0.086 0.000 1.244 39 I HN 0.317 nan 8.210 nan 0.000 0.420 40 S N 5.780 121.594 115.700 0.189 0.000 2.536 40 S HA 0.810 5.279 4.470 -0.002 0.000 0.298 40 S C -0.865 173.862 174.600 0.212 0.000 1.083 40 S CA -0.760 57.541 58.200 0.168 0.000 0.995 40 S CB 2.604 65.948 63.200 0.239 0.000 1.058 40 S HN 0.344 nan 8.310 nan 0.000 0.488 41 I N 2.382 122.985 120.570 0.054 0.000 2.410 41 I HA 0.417 4.586 4.170 -0.002 0.000 0.286 41 I C -1.332 174.809 176.117 0.040 0.000 1.009 41 I CA -0.449 60.923 61.300 0.119 0.000 1.111 41 I CB 0.904 38.947 38.000 0.071 0.000 1.262 41 I HN 0.637 nan 8.210 nan 0.000 0.443 42 Y N 5.338 125.848 120.300 0.351 0.000 2.387 42 Y HA 0.734 5.283 4.550 -0.001 0.000 0.336 42 Y C 0.411 176.659 175.900 0.579 0.000 1.067 42 Y CA -0.679 57.698 58.100 0.462 0.000 1.114 42 Y CB 1.496 40.280 38.460 0.541 0.000 1.208 42 Y HN 0.491 nan 8.280 nan 0.000 0.458 43 R N 2.273 123.087 120.500 0.523 0.000 2.686 43 R HA 0.797 5.136 4.340 -0.002 0.000 0.283 43 R C -2.249 174.003 176.300 -0.081 0.000 0.978 43 R CA -1.092 55.100 56.100 0.154 0.000 0.897 43 R CB 1.720 31.953 30.300 -0.111 0.000 1.192 43 R HN 0.645 nan 8.270 nan 0.000 0.457 44 L N 3.678 124.563 121.223 -0.564 0.000 2.388 44 L HA 0.363 4.702 4.340 -0.002 0.000 0.267 44 L C -1.259 175.212 176.870 -0.665 0.000 0.995 44 L CA -0.997 53.345 54.840 -0.830 0.000 0.864 44 L CB 1.593 42.642 42.059 -1.683 0.000 1.216 44 L HN 0.774 nan 8.230 nan 0.000 0.430 45 L N 4.303 125.100 121.223 -0.709 0.000 2.462 45 L HA 0.276 4.615 4.340 -0.002 0.000 0.272 45 L C -0.109 176.431 176.870 -0.549 0.000 1.166 45 L CA 0.565 54.809 54.840 -0.993 0.000 0.880 45 L CB 0.408 41.926 42.059 -0.902 0.000 1.142 45 L HN 0.660 nan 8.230 nan 0.000 0.473 46 D N 4.341 124.479 120.400 -0.437 0.000 2.411 46 D HA 0.080 4.719 4.640 -0.002 0.000 0.225 46 D C 0.815 176.994 176.300 -0.201 0.000 1.156 46 D CA -0.059 53.794 54.000 -0.245 0.000 0.874 46 D CB 0.807 41.522 40.800 -0.142 0.000 1.034 46 D HN 0.656 nan 8.370 nan 0.000 0.502 47 K N 2.229 122.522 120.400 -0.178 0.000 2.173 47 K HA -0.192 4.127 4.320 -0.002 0.000 0.207 47 K C 1.462 178.015 176.600 -0.079 0.000 1.046 47 K CA 1.275 57.487 56.287 -0.124 0.000 0.929 47 K CB 0.268 32.709 32.500 -0.098 0.000 0.720 47 K HN 0.388 nan 8.250 nan 0.000 0.453 48 K N -0.317 120.043 120.400 -0.068 0.000 2.365 48 K HA -0.042 4.277 4.320 -0.002 0.000 0.197 48 K C 1.882 178.467 176.600 -0.025 0.000 1.042 48 K CA 1.462 57.724 56.287 -0.041 0.000 0.987 48 K CB 0.309 32.787 32.500 -0.037 0.000 0.779 48 K HN 0.300 nan 8.250 nan 0.000 0.484 49 T N -4.633 109.905 114.554 -0.026 0.000 2.959 49 T HA 0.213 4.562 4.350 -0.002 0.000 0.254 49 T C 1.428 176.138 174.700 0.016 0.000 1.003 49 T CA 0.477 62.581 62.100 0.006 0.000 0.950 49 T CB 0.834 69.721 68.868 0.033 0.000 1.090 49 T HN 0.226 nan 8.240 nan 0.000 0.503 50 G N 1.545 110.336 108.800 -0.015 0.000 2.179 50 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.260 50 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.260 50 G C -0.058 174.891 174.900 0.082 0.000 0.977 50 G CA 0.288 45.400 45.100 0.021 0.000 0.641 50 G HN 0.646 nan 8.290 nan 0.000 0.533 51 L N -0.066 121.191 121.223 0.057 0.000 2.395 51 L HA 0.645 4.984 4.340 -0.002 0.000 0.269 51 L C 0.511 177.428 176.870 0.080 0.000 1.133 51 L CA -0.998 53.945 54.840 0.172 0.000 0.812 51 L CB 0.650 42.863 42.059 0.255 0.000 1.125 51 L HN 0.119 nan 8.230 nan 0.000 0.452 52 Y N 0.468 120.821 120.300 0.088 0.000 2.587 52 Y HA 0.464 5.013 4.550 -0.002 0.000 0.337 52 Y C -0.108 175.853 175.900 0.102 0.000 1.065 52 Y CA -0.903 57.170 58.100 -0.045 0.000 1.126 52 Y CB 1.643 39.940 38.460 -0.272 0.000 1.279 52 Y HN 0.448 nan 8.280 nan 0.000 0.489 53 E N 0.801 121.023 120.200 0.036 0.000 2.288 53 E HA 0.427 4.776 4.350 -0.002 0.000 0.268 53 E C -1.820 174.822 176.600 0.069 0.000 0.885 53 E CA -0.888 55.644 56.400 0.219 0.000 0.767 53 E CB 2.471 32.305 29.700 0.223 0.000 1.220 53 E HN 0.466 nan 8.360 nan 0.000 0.427 54 Y N 0.438 120.977 120.300 0.398 0.000 2.562 54 Y HA 0.476 5.026 4.550 -0.002 0.000 0.343 54 Y C -0.093 176.027 175.900 0.366 0.000 1.025 54 Y CA -0.866 57.492 58.100 0.429 0.000 1.082 54 Y CB 2.012 40.569 38.460 0.161 0.000 1.264 54 Y HN 0.161 nan 8.280 nan 0.000 0.478 55 K N 1.490 122.145 120.400 0.425 0.000 2.482 55 K HA 0.690 5.009 4.320 -0.002 0.000 0.251 55 K C -1.855 174.660 176.600 -0.142 0.000 0.936 55 K CA -0.781 55.497 56.287 -0.014 0.000 0.791 55 K CB 2.736 35.100 32.500 -0.225 0.000 1.213 55 K HN 0.353 nan 8.250 nan 0.000 0.428 56 V N 4.384 124.019 119.914 -0.465 0.000 2.487 56 V HA 0.576 4.695 4.120 -0.002 0.000 0.298 56 V C -1.013 174.786 176.094 -0.492 0.000 1.028 56 V CA -0.707 61.407 62.300 -0.310 0.000 0.860 56 V CB 0.817 32.539 31.823 -0.167 0.000 0.991 56 V HN 0.586 nan 8.190 nan 0.000 0.427 57 F N 1.745 121.827 119.950 0.221 0.000 2.620 57 F HA 0.996 5.522 4.527 -0.002 0.000 0.320 57 F C 0.698 176.582 175.800 0.141 0.000 1.069 57 F CA -0.045 58.080 58.000 0.208 0.000 0.953 57 F CB 2.378 41.492 39.000 0.190 0.000 1.322 57 F HN 0.848 nan 8.300 nan 0.000 0.479 58 G N -0.210 108.783 108.800 0.322 0.000 2.325 58 G HA2 0.363 4.322 3.960 -0.002 0.000 0.285 58 G HA3 0.363 4.322 3.960 -0.002 0.000 0.285 58 G C -2.360 172.622 174.900 0.138 0.000 1.303 58 G CA -0.679 44.539 45.100 0.196 0.000 0.970 58 G HN 0.711 nan 8.290 nan 0.000 0.490 59 V N -0.204 119.770 119.914 0.099 0.000 3.102 59 V HA 0.847 4.966 4.120 -0.002 0.000 0.312 59 V C -0.245 175.883 176.094 0.056 0.000 1.135 59 V CA -0.790 61.554 62.300 0.074 0.000 1.022 59 V CB 2.046 33.904 31.823 0.059 0.000 1.056 59 V HN 0.849 nan 8.190 nan 0.000 0.436 60 L N 1.980 123.229 121.223 0.044 0.000 2.534 60 L HA 0.424 4.763 4.340 -0.002 0.000 0.259 60 L C -0.363 176.518 176.870 0.019 0.000 1.108 60 L CA -0.295 54.560 54.840 0.026 0.000 0.905 60 L CB 1.590 43.661 42.059 0.021 0.000 1.138 60 L HN 0.671 nan 8.230 nan 0.000 0.475 61 E N 1.063 121.274 120.200 0.017 0.000 2.391 61 E HA 0.157 4.506 4.350 -0.002 0.000 0.255 61 E C -0.024 176.578 176.600 0.004 0.000 1.187 61 E CA -0.083 56.326 56.400 0.014 0.000 0.941 61 E CB 0.372 30.080 29.700 0.014 0.000 1.010 61 E HN 0.392 nan 8.360 nan 0.000 0.458 62 D N -1.240 119.162 120.400 0.004 0.000 3.090 62 D HA -0.181 4.458 4.640 -0.002 0.000 0.215 62 D C -0.998 175.296 176.300 -0.011 0.000 1.140 62 D CA 0.716 54.714 54.000 -0.005 0.000 0.937 62 D CB -1.607 39.185 40.800 -0.013 0.000 1.108 62 D HN 0.309 nan 8.370 nan 0.000 0.420 63 c N 1.890 120.489 118.600 -0.002 0.000 3.171 63 c HA 0.327 4.896 4.570 -0.002 0.000 0.336 63 c C 0.180 174.280 174.090 0.016 0.000 1.035 63 c CA -0.429 55.897 56.329 -0.005 0.000 1.361 63 c CB -0.061 42.432 42.510 -0.027 0.000 1.804 63 c HN 0.248 nan 8.230 nan 0.000 0.535 64 S N 6.377 122.092 115.700 0.024 0.000 2.599 64 S HA -0.010 4.459 4.470 -0.002 0.000 0.303 64 S C -1.483 173.144 174.600 0.045 0.000 1.267 64 S CA -0.057 58.166 58.200 0.039 0.000 1.055 64 S CB 0.601 63.825 63.200 0.040 0.000 0.790 64 S HN 0.681 nan 8.310 nan 0.000 0.500 65 P HA -0.133 nan 4.420 nan 0.000 0.216 65 P C 1.809 179.116 177.300 0.012 0.000 1.150 65 P CA 1.178 64.347 63.100 0.114 0.000 0.843 65 P CB 0.004 31.830 31.700 0.209 0.000 0.787 66 T N -2.015 112.535 114.554 -0.006 0.000 2.951 66 T HA -0.034 4.315 4.350 -0.002 0.000 0.268 66 T C 1.675 176.331 174.700 -0.073 0.000 1.073 66 T CA 0.648 62.657 62.100 -0.151 0.000 1.134 66 T CB -0.691 68.175 68.868 -0.002 0.000 0.884 66 T HN -0.091 nan 8.240 nan 0.000 0.479 67 L N 0.254 121.483 121.223 0.009 0.000 1.973 67 L HA 0.029 4.368 4.340 -0.002 0.000 0.208 67 L C 2.499 179.392 176.870 0.038 0.000 1.073 67 L CA 1.061 55.943 54.840 0.069 0.000 0.746 67 L CB -0.533 41.565 42.059 0.064 0.000 0.891 67 L HN 0.288 nan 8.230 nan 0.000 0.433 68 L N 0.163 121.395 121.223 0.013 0.000 2.064 68 L HA -0.279 4.060 4.340 -0.002 0.000 0.216 68 L C 2.565 179.484 176.870 0.081 0.000 1.077 68 L CA 2.237 57.098 54.840 0.033 0.000 0.766 68 L CB -0.890 41.191 42.059 0.037 0.000 0.890 68 L HN 0.267 nan 8.230 nan 0.000 0.435 69 A N -1.081 121.741 122.820 0.003 0.000 1.858 69 A HA -0.229 4.090 4.320 -0.002 0.000 0.216 69 A C 2.042 179.697 177.584 0.118 0.000 1.190 69 A CA 1.858 53.901 52.037 0.011 0.000 0.617 69 A CB -0.941 17.901 19.000 -0.264 0.000 0.827 69 A HN 0.511 nan 8.150 nan 0.000 0.443 70 D N -0.122 120.329 120.400 0.086 0.000 2.149 70 D HA -0.120 4.519 4.640 -0.002 0.000 0.198 70 D C 1.778 178.208 176.300 0.216 0.000 0.990 70 D CA 1.116 55.219 54.000 0.171 0.000 0.839 70 D CB -0.285 40.650 40.800 0.224 0.000 0.948 70 D HN 0.540 nan 8.370 nan 0.000 0.460 71 I N -0.549 120.102 120.570 0.133 0.000 2.406 71 I HA -0.232 3.937 4.170 -0.002 0.000 0.249 71 I C 2.033 178.300 176.117 0.250 0.000 1.122 71 I CA 0.475 61.816 61.300 0.069 0.000 1.431 71 I CB -0.127 37.792 38.000 -0.135 0.000 1.087 71 I HN -0.035 nan 8.210 nan 0.000 0.424 72 Y N 0.810 121.211 120.300 0.168 0.000 2.483 72 Y HA -0.169 4.380 4.550 -0.002 0.000 0.291 72 Y C 2.283 178.332 175.900 0.249 0.000 1.143 72 Y CA 1.317 59.555 58.100 0.229 0.000 1.289 72 Y CB 0.195 38.758 38.460 0.171 0.000 0.983 72 Y HN 0.081 nan 8.280 nan 0.000 0.556 73 M N -1.048 118.722 119.600 0.284 0.000 2.461 73 M HA 0.065 4.544 4.480 -0.002 0.000 0.255 73 M C -0.046 176.368 176.300 0.190 0.000 1.137 73 M CA 0.382 55.823 55.300 0.235 0.000 1.086 73 M CB -0.428 32.313 32.600 0.236 0.000 1.356 73 M HN 0.020 nan 8.290 nan 0.000 0.487 74 D N 1.114 121.643 120.400 0.215 0.000 2.374 74 D HA 0.184 4.823 4.640 -0.002 0.000 0.240 74 D C 0.677 177.084 176.300 0.179 0.000 1.229 74 D CA 0.223 54.359 54.000 0.226 0.000 0.895 74 D CB 1.025 42.019 40.800 0.324 0.000 1.046 74 D HN -0.022 nan 8.370 nan 0.000 0.498 75 S N 2.712 118.469 115.700 0.095 0.000 2.357 75 S HA -0.132 4.337 4.470 -0.002 0.000 0.221 75 S C 1.225 175.823 174.600 -0.003 0.000 1.031 75 S CA 0.589 58.775 58.200 -0.023 0.000 0.982 75 S CB -0.015 63.163 63.200 -0.038 0.000 0.853 75 S HN 0.539 nan 8.310 nan 0.000 0.458 76 D N 0.388 120.835 120.400 0.079 0.000 2.133 76 D HA -0.144 4.495 4.640 -0.002 0.000 0.192 76 D C 1.620 178.026 176.300 0.177 0.000 1.001 76 D CA 1.239 55.300 54.000 0.102 0.000 0.844 76 D CB -0.380 40.498 40.800 0.129 0.000 0.944 76 D HN 0.384 nan 8.370 nan 0.000 0.447 77 Y N 1.167 121.533 120.300 0.111 0.000 2.163 77 Y HA -0.126 4.423 4.550 -0.002 0.000 0.288 77 Y C 2.399 178.408 175.900 0.182 0.000 1.136 77 Y CA 1.276 59.500 58.100 0.206 0.000 1.147 77 Y CB -0.357 38.262 38.460 0.265 0.000 0.987 77 Y HN -0.228 nan 8.280 nan 0.000 0.509 78 R N 1.206 121.731 120.500 0.041 0.000 2.103 78 R HA -0.175 4.164 4.340 -0.002 0.000 0.242 78 R C 2.099 177.985 176.300 -0.690 0.000 1.142 78 R CA 2.032 57.848 56.100 -0.473 0.000 0.960 78 R CB -0.444 29.651 30.300 -0.340 0.000 0.858 78 R HN 0.305 nan 8.270 nan 0.000 0.439 79 K N -0.201 119.963 120.400 -0.393 0.000 2.147 79 K HA -0.193 4.126 4.320 -0.002 0.000 0.205 79 K C 2.162 178.606 176.600 -0.260 0.000 1.049 79 K CA 1.573 57.665 56.287 -0.325 0.000 0.936 79 K CB -0.094 32.291 32.500 -0.192 0.000 0.722 79 K HN 0.411 nan 8.250 nan 0.000 0.446 80 Q N -0.107 119.575 119.800 -0.196 0.000 2.033 80 Q HA -0.117 4.222 4.340 -0.002 0.000 0.196 80 Q C 1.986 177.908 176.000 -0.131 0.000 0.970 80 Q CA 1.305 57.052 55.803 -0.094 0.000 0.828 80 Q CB 0.101 28.875 28.738 0.060 0.000 0.895 80 Q HN 0.567 nan 8.270 nan 0.000 0.440 81 W N 0.038 121.138 121.300 -0.334 0.000 2.704 81 W HA 0.216 4.875 4.660 -0.002 0.000 0.266 81 W C 0.023 176.434 176.519 -0.180 0.000 1.266 81 W CA -0.240 56.927 57.345 -0.298 0.000 1.377 81 W CB -0.369 28.805 29.460 -0.477 0.000 1.082 81 W HN -0.060 nan 8.180 nan 0.000 0.608 82 D N 2.882 122.656 120.400 -1.044 0.000 2.339 82 D HA -0.022 4.617 4.640 -0.002 0.000 0.256 82 D C 1.655 177.749 176.300 -0.343 0.000 1.214 82 D CA 0.205 53.754 54.000 -0.752 0.000 0.877 82 D CB 1.415 41.704 40.800 -0.851 0.000 1.111 82 D HN 0.348 nan 8.370 nan 0.000 0.478 83 Q N 3.142 122.785 119.800 -0.262 0.000 2.297 83 Q HA -0.164 4.175 4.340 -0.002 0.000 0.204 83 Q C 0.598 176.354 176.000 -0.407 0.000 0.962 83 Q CA 1.227 56.816 55.803 -0.357 0.000 0.879 83 Q CB -0.210 28.268 28.738 -0.432 0.000 0.947 83 Q HN 0.579 nan 8.270 nan 0.000 0.462 84 Y N 0.411 120.716 120.300 0.007 0.000 2.490 84 Y HA 0.212 4.761 4.550 -0.002 0.000 0.281 84 Y C 0.420 176.354 175.900 0.056 0.000 1.174 84 Y CA -0.509 57.612 58.100 0.034 0.000 1.295 84 Y CB 0.713 39.198 38.460 0.041 0.000 1.062 84 Y HN -0.096 nan 8.280 nan 0.000 0.522 85 V N 1.785 121.745 119.914 0.075 0.000 2.455 85 V HA 0.027 4.146 4.120 -0.002 0.000 0.273 85 V C 1.012 177.078 176.094 -0.045 0.000 1.045 85 V CA -0.120 62.160 62.300 -0.034 0.000 0.976 85 V CB 1.449 33.056 31.823 -0.359 0.000 0.993 85 V HN 0.136 nan 8.190 nan 0.000 0.475 86 K N 3.726 124.139 120.400 0.021 0.000 2.276 86 K HA 0.170 4.489 4.320 -0.002 0.000 0.198 86 K C 0.428 177.038 176.600 0.017 0.000 1.052 86 K CA 0.798 57.106 56.287 0.034 0.000 0.984 86 K CB 0.376 32.934 32.500 0.097 0.000 0.836 86 K HN 0.676 nan 8.250 nan 0.000 0.490 87 E N -0.602 119.597 120.200 -0.002 0.000 2.363 87 E HA 0.500 4.849 4.350 -0.002 0.000 0.281 87 E C -2.272 174.291 176.600 -0.062 0.000 0.953 87 E CA -0.704 55.727 56.400 0.052 0.000 0.778 87 E CB 1.145 30.990 29.700 0.242 0.000 1.220 87 E HN -0.001 nan 8.360 nan 0.000 0.431 88 L N 4.864 126.078 121.223 -0.016 0.000 2.588 88 L HA 0.732 5.071 4.340 -0.002 0.000 0.263 88 L C -2.168 174.772 176.870 0.117 0.000 0.935 88 L CA -0.385 54.366 54.840 -0.148 0.000 0.891 88 L CB 1.303 43.004 42.059 -0.597 0.000 1.318 88 L HN 0.644 nan 8.230 nan 0.000 0.409 89 Y N 1.406 121.713 120.300 0.011 0.000 2.641 89 Y HA 0.799 5.348 4.550 -0.002 0.000 0.333 89 Y C -1.564 174.364 175.900 0.047 0.000 1.174 89 Y CA -0.952 57.165 58.100 0.028 0.000 1.057 89 Y CB 1.237 39.726 38.460 0.048 0.000 1.322 89 Y HN 0.632 nan 8.280 nan 0.000 0.457 90 E N 2.315 122.609 120.200 0.157 0.000 2.277 90 E HA 0.528 4.877 4.350 -0.002 0.000 0.266 90 E C -1.480 175.208 176.600 0.147 0.000 0.901 90 E CA -1.254 55.182 56.400 0.061 0.000 0.782 90 E CB 2.736 32.465 29.700 0.049 0.000 1.228 90 E HN 0.653 nan 8.360 nan 0.000 0.424 91 Q N 0.781 120.631 119.800 0.083 0.000 2.462 91 Q HA 0.462 4.801 4.340 -0.002 0.000 0.285 91 Q C -1.047 174.985 176.000 0.053 0.000 1.035 91 Q CA -1.081 54.778 55.803 0.095 0.000 0.799 91 Q CB 1.858 30.672 28.738 0.128 0.000 1.452 91 Q HN 0.222 nan 8.270 nan 0.000 0.404 92 E N 0.552 120.782 120.200 0.050 0.000 2.231 92 E HA 0.468 4.817 4.350 -0.002 0.000 0.277 92 E C -1.394 175.225 176.600 0.032 0.000 0.999 92 E CA -0.480 55.943 56.400 0.038 0.000 0.827 92 E CB 1.996 31.719 29.700 0.038 0.000 1.101 92 E HN 0.661 nan 8.360 nan 0.000 0.393 93 C N 4.822 124.135 119.300 0.023 0.000 2.679 93 C HA 0.359 4.818 4.460 -0.002 0.000 0.354 93 C C 0.404 175.401 174.990 0.012 0.000 1.067 93 C CA -0.354 58.675 59.018 0.018 0.000 1.317 93 C CB -1.952 25.798 27.740 0.016 0.000 1.843 93 C HN 1.060 nan 8.230 nan 0.000 0.459 94 N N 2.631 121.339 118.700 0.013 0.000 1.736 94 N HA -0.198 4.541 4.740 -0.002 0.000 0.186 94 N C 0.902 176.420 175.510 0.014 0.000 0.790 94 N CA 1.305 54.361 53.050 0.011 0.000 1.247 94 N CB -1.547 36.943 38.487 0.004 0.000 1.496 94 N HN 0.749 nan 8.380 nan 0.000 0.424 95 G N 0.354 109.162 108.800 0.013 0.000 2.944 95 G HA2 0.199 4.158 3.960 -0.002 0.000 0.220 95 G HA3 0.199 4.158 3.960 -0.002 0.000 0.220 95 G C -0.249 174.665 174.900 0.024 0.000 1.100 95 G CA 0.025 45.137 45.100 0.020 0.000 0.780 95 G HN 0.387 nan 8.290 nan 0.000 0.539 96 E N 1.007 121.215 120.200 0.013 0.000 2.266 96 E HA 0.368 4.717 4.350 -0.002 0.000 0.277 96 E C -0.491 176.122 176.600 0.022 0.000 1.018 96 E CA -0.269 56.139 56.400 0.013 0.000 0.840 96 E CB 1.150 30.834 29.700 -0.027 0.000 1.082 96 E HN -0.062 nan 8.360 nan 0.000 0.395 97 T N 1.976 116.555 114.554 0.042 0.000 2.814 97 T HA 0.196 4.545 4.350 -0.002 0.000 0.297 97 T C -0.260 174.448 174.700 0.014 0.000 0.956 97 T CA -0.399 61.726 62.100 0.042 0.000 1.123 97 T CB 0.351 69.263 68.868 0.073 0.000 0.902 97 T HN 0.094 nan 8.240 nan 0.000 0.528 98 V N 4.689 124.593 119.914 -0.016 0.000 2.409 98 V HA 0.399 4.518 4.120 -0.002 0.000 0.291 98 V C 0.114 176.115 176.094 -0.155 0.000 1.020 98 V CA -0.861 61.399 62.300 -0.067 0.000 0.848 98 V CB 1.681 33.484 31.823 -0.033 0.000 0.990 98 V HN 0.655 nan 8.190 nan 0.000 0.430 99 V N 4.862 124.570 119.914 -0.344 0.000 2.532 99 V HA 0.427 4.546 4.120 -0.002 0.000 0.295 99 V C -0.884 174.956 176.094 -0.423 0.000 1.041 99 V CA -0.658 61.363 62.300 -0.464 0.000 0.926 99 V CB 1.686 33.069 31.823 -0.733 0.000 0.992 99 V HN 0.791 nan 8.190 nan 0.000 0.457 100 Y N 4.279 124.313 120.300 -0.443 0.000 2.341 100 Y HA 0.618 5.167 4.550 -0.002 0.000 0.338 100 Y C -1.224 174.656 175.900 -0.034 0.000 0.965 100 Y CA -1.040 56.866 58.100 -0.324 0.000 1.108 100 Y CB 1.393 39.384 38.460 -0.782 0.000 1.180 100 Y HN 0.710 nan 8.280 nan 0.000 0.458 101 W N 8.329 129.127 121.300 -0.836 0.000 3.042 101 W HA 0.360 5.019 4.660 -0.002 0.000 0.337 101 W C -1.745 174.515 176.519 -0.431 0.000 1.086 101 W CA -0.915 56.165 57.345 -0.441 0.000 1.236 101 W CB 1.890 31.293 29.460 -0.094 0.000 1.381 101 W HN 0.730 nan 8.180 nan 0.000 0.472 102 E N 4.469 124.716 120.200 0.079 0.000 2.145 102 E HA 0.468 4.817 4.350 -0.002 0.000 0.270 102 E C -1.320 175.486 176.600 0.342 0.000 0.906 102 E CA -0.342 56.149 56.400 0.152 0.000 0.761 102 E CB 1.831 31.614 29.700 0.138 0.000 1.116 102 E HN 0.168 nan 8.360 nan 0.000 0.408 103 V N 4.889 125.015 119.914 0.353 0.000 2.439 103 V HA 0.233 4.352 4.120 -0.002 0.000 0.282 103 V C 0.094 176.406 176.094 0.362 0.000 1.039 103 V CA -0.731 61.793 62.300 0.374 0.000 0.913 103 V CB 1.398 33.432 31.823 0.351 0.000 0.983 103 V HN 0.639 nan 8.190 nan 0.000 0.460 104 K N 3.959 124.536 120.400 0.294 0.000 2.339 104 K HA 0.357 4.676 4.320 -0.002 0.000 0.286 104 K C -1.247 175.490 176.600 0.229 0.000 1.050 104 K CA -0.046 56.397 56.287 0.260 0.000 0.956 104 K CB 0.426 33.042 32.500 0.194 0.000 0.990 104 K HN 0.502 nan 8.250 nan 0.000 0.475 105 Y N 2.408 122.742 120.300 0.056 0.000 2.487 105 Y HA 0.266 4.815 4.550 -0.002 0.000 0.337 105 Y C -2.011 173.908 175.900 0.031 0.000 1.076 105 Y CA -2.700 55.403 58.100 0.004 0.000 1.115 105 Y CB 1.153 39.599 38.460 -0.024 0.000 1.235 105 Y HN 0.470 nan 8.280 nan 0.000 0.468 106 P HA -0.014 nan 4.420 nan 0.000 0.266 106 P C -0.691 176.747 177.300 0.231 0.000 1.215 106 P CA 0.226 63.386 63.100 0.100 0.000 0.763 106 P CB 0.012 31.771 31.700 0.098 0.000 0.806 107 F N 6.902 126.889 119.950 0.062 0.000 2.450 107 F HA 0.205 4.731 4.527 -0.002 0.000 0.339 107 F C -0.903 174.933 175.800 0.059 0.000 1.146 107 F CA -1.721 56.315 58.000 0.061 0.000 1.267 107 F CB 0.074 39.092 39.000 0.030 0.000 1.178 107 F HN 0.410 nan 8.300 nan 0.000 0.585 108 P HA -0.149 nan 4.420 nan 0.000 0.220 108 P C 0.073 176.924 177.300 -0.748 0.000 1.144 108 P CA 1.191 63.659 63.100 -1.053 0.000 0.800 108 P CB -0.109 31.285 31.700 -0.509 0.000 0.772 109 M N 0.146 119.626 119.600 -0.201 0.000 2.249 109 M HA 0.041 4.520 4.480 -0.002 0.000 0.340 109 M C 0.541 176.802 176.300 -0.065 0.000 1.166 109 M CA 0.352 55.599 55.300 -0.088 0.000 1.115 109 M CB 0.229 32.886 32.600 0.094 0.000 1.606 109 M HN -0.059 nan 8.290 nan 0.000 0.448 110 S N 2.363 117.986 115.700 -0.128 0.000 2.601 110 S HA 0.345 4.814 4.470 -0.002 0.000 0.271 110 S C -0.140 174.369 174.600 -0.152 0.000 1.305 110 S CA -1.211 56.938 58.200 -0.085 0.000 1.022 110 S CB 0.538 63.674 63.200 -0.107 0.000 0.940 110 S HN 0.577 nan 8.310 nan 0.000 0.525 111 N N 1.190 119.874 118.700 -0.026 0.000 2.340 111 N HA 0.320 5.059 4.740 -0.002 0.000 0.236 111 N C -0.245 175.122 175.510 -0.238 0.000 1.296 111 N CA -0.083 52.961 53.050 -0.010 0.000 0.896 111 N CB 0.074 38.633 38.487 0.120 0.000 1.127 111 N HN 0.478 nan 8.380 nan 0.000 0.442 112 R N 0.341 120.684 120.500 -0.261 0.000 2.589 112 R HA 0.418 4.757 4.340 -0.002 0.000 0.293 112 R C -0.914 175.266 176.300 -0.200 0.000 0.963 112 R CA -0.720 55.175 56.100 -0.341 0.000 0.905 112 R CB 0.931 30.959 30.300 -0.454 0.000 1.144 112 R HN 0.693 nan 8.270 nan 0.000 0.459 113 D N 0.492 120.718 120.400 -0.290 0.000 2.527 113 D HA 0.300 4.939 4.640 -0.002 0.000 0.233 113 D C -1.054 175.018 176.300 -0.379 0.000 1.063 113 D CA -0.519 53.364 54.000 -0.194 0.000 0.880 113 D CB 0.948 41.741 40.800 -0.012 0.000 1.457 113 D HN 0.294 nan 8.370 nan 0.000 0.475 114 Y N -0.314 119.877 120.300 -0.181 0.000 2.446 114 Y HA 0.549 5.098 4.550 -0.002 0.000 0.345 114 Y C -0.220 175.716 175.900 0.060 0.000 0.984 114 Y CA -1.139 56.918 58.100 -0.072 0.000 1.058 114 Y CB 2.565 40.920 38.460 -0.175 0.000 1.220 114 Y HN 0.180 nan 8.280 nan 0.000 0.455 115 V N 4.512 124.616 119.914 0.317 0.000 2.407 115 V HA 0.523 4.642 4.120 -0.002 0.000 0.291 115 V C -1.197 175.119 176.094 0.370 0.000 1.018 115 V CA -0.907 61.555 62.300 0.270 0.000 0.842 115 V CB 0.569 32.517 31.823 0.209 0.000 0.996 115 V HN 0.733 nan 8.190 nan 0.000 0.426 116 Y N 3.124 123.526 120.300 0.169 0.000 2.656 116 Y HA 0.818 5.367 4.550 -0.002 0.000 0.334 116 Y C -1.588 174.418 175.900 0.178 0.000 1.179 116 Y CA -1.668 56.558 58.100 0.211 0.000 1.050 116 Y CB 1.455 40.125 38.460 0.349 0.000 1.308 116 Y HN 0.367 nan 8.280 nan 0.000 0.456 117 L N 3.307 124.748 121.223 0.364 0.000 2.289 117 L HA 0.648 4.987 4.340 -0.002 0.000 0.285 117 L C -0.199 176.984 176.870 0.522 0.000 1.049 117 L CA -0.543 54.431 54.840 0.224 0.000 0.804 117 L CB 1.511 43.548 42.059 -0.036 0.000 1.195 117 L HN 0.762 nan 8.230 nan 0.000 0.428 118 R N 3.385 124.143 120.500 0.429 0.000 2.561 118 R HA 0.542 4.881 4.340 -0.002 0.000 0.297 118 R C -1.329 175.255 176.300 0.472 0.000 0.969 118 R CA -0.542 55.877 56.100 0.531 0.000 0.879 118 R CB 1.704 32.280 30.300 0.460 0.000 1.178 118 R HN 0.671 nan 8.270 nan 0.000 0.445 119 Q N 3.686 123.787 119.800 0.502 0.000 2.289 119 Q HA 0.325 4.664 4.340 -0.002 0.000 0.270 119 Q C -1.525 174.715 176.000 0.401 0.000 1.038 119 Q CA -0.902 55.178 55.803 0.462 0.000 0.812 119 Q CB 2.072 31.232 28.738 0.704 0.000 1.300 119 Q HN 0.698 nan 8.270 nan 0.000 0.427 120 R N 2.526 123.226 120.500 0.334 0.000 2.643 120 R HA 0.633 4.972 4.340 -0.002 0.000 0.272 120 R C -1.027 175.378 176.300 0.175 0.000 0.995 120 R CA -0.351 55.922 56.100 0.288 0.000 1.032 120 R CB 1.259 31.687 30.300 0.214 0.000 1.126 120 R HN 0.627 nan 8.270 nan 0.000 0.505 121 R N 1.936 122.483 120.500 0.078 0.000 2.522 121 R HA 0.175 4.514 4.340 -0.002 0.000 0.273 121 R C -1.810 174.441 176.300 -0.082 0.000 1.133 121 R CA -0.824 55.161 56.100 -0.192 0.000 0.969 121 R CB 1.843 31.643 30.300 -0.834 0.000 1.235 121 R HN 0.652 nan 8.270 nan 0.000 0.433 122 D N 3.825 124.206 120.400 -0.032 0.000 2.274 122 D HA 0.392 5.031 4.640 -0.002 0.000 0.239 122 D C 0.054 176.298 176.300 -0.094 0.000 1.104 122 D CA -0.133 53.879 54.000 0.020 0.000 0.840 122 D CB 1.339 42.225 40.800 0.143 0.000 1.100 122 D HN 0.212 nan 8.370 nan 0.000 0.477 123 L N 0.872 122.010 121.223 -0.141 0.000 2.304 123 L HA 0.472 4.811 4.340 -0.002 0.000 0.268 123 L C 0.800 177.650 176.870 -0.033 0.000 1.010 123 L CA -0.759 54.021 54.840 -0.101 0.000 0.813 123 L CB 1.507 43.459 42.059 -0.179 0.000 1.315 123 L HN 0.226 nan 8.230 nan 0.000 0.445 124 D N 0.737 121.177 120.400 0.066 0.000 2.503 124 D HA 0.092 4.731 4.640 -0.002 0.000 0.218 124 D C 0.676 177.037 176.300 0.102 0.000 1.183 124 D CA -0.080 53.958 54.000 0.063 0.000 0.827 124 D CB 0.773 41.605 40.800 0.054 0.000 1.034 124 D HN 0.503 nan 8.370 nan 0.000 0.510 125 M N 2.373 122.095 119.600 0.203 0.000 2.311 125 M HA -0.229 4.250 4.480 -0.002 0.000 0.542 125 M C -0.691 175.653 176.300 0.073 0.000 1.414 125 M CA 1.172 56.585 55.300 0.188 0.000 0.774 125 M CB -0.709 32.050 32.600 0.264 0.000 1.888 125 M HN 0.070 nan 8.290 nan 0.000 0.541 126 E N 2.788 123.006 120.200 0.031 0.000 2.246 126 E HA -0.221 4.128 4.350 -0.002 0.000 0.173 126 E C 0.984 177.594 176.600 0.016 0.000 1.532 126 E CA 0.371 56.776 56.400 0.009 0.000 0.672 126 E CB -2.208 27.491 29.700 -0.003 0.000 1.078 126 E HN 1.197 nan 8.360 nan 0.000 0.338 127 G N 1.225 110.037 108.800 0.020 0.000 2.300 127 G HA2 -0.481 3.478 3.960 -0.002 0.000 0.267 127 G HA3 -0.481 3.478 3.960 -0.002 0.000 0.267 127 G C 0.556 175.464 174.900 0.015 0.000 0.980 127 G CA 0.940 46.050 45.100 0.016 0.000 0.635 127 G HN 0.507 nan 8.290 nan 0.000 0.552 128 R N 1.140 121.651 120.500 0.019 0.000 2.316 128 R HA 0.375 4.714 4.340 -0.002 0.000 0.314 128 R C 0.123 176.420 176.300 -0.005 0.000 1.069 128 R CA -0.255 55.852 56.100 0.011 0.000 0.959 128 R CB 0.235 30.547 30.300 0.020 0.000 0.987 128 R HN 0.229 nan 8.270 nan 0.000 0.446 129 K N 5.962 126.342 120.400 -0.034 0.000 2.284 129 K HA 0.255 4.574 4.320 -0.002 0.000 0.287 129 K C -0.286 176.178 176.600 -0.227 0.000 1.081 129 K CA -0.028 56.197 56.287 -0.104 0.000 0.910 129 K CB 0.849 33.307 32.500 -0.069 0.000 1.088 129 K HN 0.463 nan 8.250 nan 0.000 0.478 130 I N 2.032 122.432 120.570 -0.283 0.000 2.910 130 I HA 0.325 4.494 4.170 -0.002 0.000 0.310 130 I C -0.082 175.715 176.117 -0.533 0.000 1.043 130 I CA -1.121 59.986 61.300 -0.322 0.000 1.053 130 I CB 1.709 39.655 38.000 -0.090 0.000 1.242 130 I HN 0.473 nan 8.210 nan 0.000 0.452 131 H N 3.007 122.090 119.070 0.022 0.000 2.689 131 H HA 0.555 5.110 4.556 -0.002 0.000 0.346 131 H C -1.260 174.076 175.328 0.014 0.000 1.037 131 H CA -0.533 55.526 56.048 0.017 0.000 1.234 131 H CB 2.245 32.023 29.762 0.027 0.000 1.572 131 H HN 0.140 nan 8.280 nan 0.000 0.524 132 V N 5.227 125.226 119.914 0.142 0.000 2.656 132 V HA 0.447 4.566 4.120 -0.002 0.000 0.307 132 V C -0.017 176.176 176.094 0.166 0.000 1.051 132 V CA -0.669 61.703 62.300 0.121 0.000 0.893 132 V CB 2.383 34.305 31.823 0.166 0.000 0.999 132 V HN 0.565 nan 8.190 nan 0.000 0.426 133 I N 5.238 125.814 120.570 0.010 0.000 2.499 133 I HA 0.576 4.745 4.170 -0.002 0.000 0.288 133 I C -0.995 175.010 176.117 -0.186 0.000 1.048 133 I CA -0.578 60.729 61.300 0.011 0.000 1.062 133 I CB 1.911 39.963 38.000 0.086 0.000 1.238 133 I HN 0.304 nan 8.210 nan 0.000 0.426 134 L N 4.924 125.927 121.223 -0.367 0.000 2.354 134 L HA 0.964 5.303 4.340 -0.002 0.000 0.269 134 L C -0.204 176.383 176.870 -0.471 0.000 1.005 134 L CA -0.746 53.697 54.840 -0.661 0.000 0.819 134 L CB 2.027 43.282 42.059 -1.340 0.000 1.311 134 L HN 0.747 nan 8.230 nan 0.000 0.423 135 A N 2.680 125.304 122.820 -0.327 0.000 2.475 135 A HA 0.928 5.247 4.320 -0.002 0.000 0.301 135 A C -1.059 176.493 177.584 -0.052 0.000 1.059 135 A CA -0.644 51.414 52.037 0.034 0.000 0.710 135 A CB 2.398 21.374 19.000 -0.040 0.000 1.288 135 A HN 0.830 nan 8.150 nan 0.000 0.408 136 R N 1.197 121.875 120.500 0.297 0.000 2.604 136 R HA 0.500 4.839 4.340 -0.002 0.000 0.261 136 R C -1.164 175.326 176.300 0.318 0.000 1.080 136 R CA -0.351 55.859 56.100 0.183 0.000 0.917 136 R CB 1.406 31.922 30.300 0.360 0.000 1.252 136 R HN 0.687 nan 8.270 nan 0.000 0.456 137 S N 1.223 117.088 115.700 0.276 0.000 2.573 137 S HA 0.257 4.726 4.470 -0.002 0.000 0.277 137 S C -0.304 174.422 174.600 0.209 0.000 1.346 137 S CA 0.499 58.887 58.200 0.312 0.000 1.034 137 S CB 1.073 64.427 63.200 0.257 0.000 0.879 137 S HN 0.561 nan 8.310 nan 0.000 0.528 138 T N 0.742 115.413 114.554 0.194 0.000 2.739 138 T HA 0.621 4.970 4.350 -0.002 0.000 0.303 138 T C -1.618 173.147 174.700 0.108 0.000 1.389 138 T CA -0.615 61.556 62.100 0.118 0.000 1.001 138 T CB 1.187 70.106 68.868 0.084 0.000 1.436 138 T HN 0.698 nan 8.240 nan 0.000 0.500 139 S N 1.296 117.040 115.700 0.073 0.000 2.569 139 S HA 0.872 5.341 4.470 -0.002 0.000 0.280 139 S C -1.129 173.500 174.600 0.048 0.000 1.111 139 S CA -0.977 57.262 58.200 0.065 0.000 0.887 139 S CB 1.712 64.944 63.200 0.054 0.000 1.095 139 S HN 0.735 nan 8.310 nan 0.000 0.476 140 M N 1.230 120.857 119.600 0.045 0.000 2.386 140 M HA 0.377 4.856 4.480 -0.002 0.000 0.293 140 M C -2.425 173.891 176.300 0.027 0.000 1.120 140 M CA -1.962 53.358 55.300 0.033 0.000 0.909 140 M CB 2.612 35.232 32.600 0.033 0.000 1.661 140 M HN 0.374 nan 8.290 nan 0.000 0.452 141 P HA -0.118 nan 4.420 nan 0.000 0.222 141 P C 0.478 177.785 177.300 0.012 0.000 1.147 141 P CA 1.240 64.350 63.100 0.016 0.000 0.790 141 P CB 0.275 31.983 31.700 0.013 0.000 0.780 142 Q N -1.450 118.358 119.800 0.013 0.000 2.432 142 Q HA 0.133 4.472 4.340 -0.002 0.000 0.205 142 Q C 0.761 176.764 176.000 0.004 0.000 0.945 142 Q CA 0.543 56.351 55.803 0.008 0.000 0.924 142 Q CB -0.057 28.688 28.738 0.012 0.000 1.016 142 Q HN 0.242 nan 8.270 nan 0.000 0.503 143 L N 1.370 122.599 121.223 0.010 0.000 2.581 143 L HA 0.517 4.856 4.340 -0.002 0.000 0.241 143 L C -0.087 176.794 176.870 0.017 0.000 1.265 143 L CA -0.805 54.036 54.840 0.001 0.000 0.954 143 L CB 0.426 42.489 42.059 0.007 0.000 1.269 143 L HN 0.153 nan 8.230 nan 0.000 0.475 144 G N 0.892 109.697 108.800 0.009 0.000 2.580 144 G HA2 0.258 4.217 3.960 -0.002 0.000 0.278 144 G HA3 0.258 4.217 3.960 -0.002 0.000 0.278 144 G C -0.346 174.568 174.900 0.023 0.000 1.212 144 G CA -0.502 44.608 45.100 0.017 0.000 0.939 144 G HN 0.502 nan 8.290 nan 0.000 0.513 145 E N -0.399 119.814 120.200 0.022 0.000 2.418 145 E HA 0.141 4.490 4.350 -0.002 0.000 0.261 145 E C -0.009 176.603 176.600 0.020 0.000 1.070 145 E CA 0.536 56.950 56.400 0.023 0.000 0.931 145 E CB 0.721 30.426 29.700 0.007 0.000 0.954 145 E HN 0.265 nan 8.360 nan 0.000 0.439 146 R N 1.203 121.720 120.500 0.029 0.000 2.393 146 R HA 0.278 4.617 4.340 -0.002 0.000 0.310 146 R C -0.494 175.816 176.300 0.016 0.000 0.968 146 R CA -0.538 55.578 56.100 0.026 0.000 0.867 146 R CB 1.620 31.951 30.300 0.051 0.000 1.124 146 R HN 0.376 nan 8.270 nan 0.000 0.450 147 S N 0.913 116.620 115.700 0.011 0.000 2.560 147 S HA 0.242 4.711 4.470 -0.002 0.000 0.284 147 S C 1.306 175.913 174.600 0.012 0.000 1.327 147 S CA 1.002 59.206 58.200 0.006 0.000 1.055 147 S CB 1.099 64.303 63.200 0.007 0.000 0.868 147 S HN 0.949 nan 8.310 nan 0.000 0.506 148 G N 1.435 110.237 108.800 0.003 0.000 2.284 148 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.247 148 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.247 148 G C 0.037 174.936 174.900 -0.002 0.000 1.012 148 G CA 0.141 45.247 45.100 0.010 0.000 0.618 148 G HN 0.759 nan 8.290 nan 0.000 0.521 149 V N 1.797 121.707 119.914 -0.006 0.000 2.555 149 V HA 0.620 4.739 4.120 -0.002 0.000 0.302 149 V C 0.460 176.514 176.094 -0.068 0.000 1.038 149 V CA -0.776 61.509 62.300 -0.025 0.000 0.887 149 V CB 1.900 33.739 31.823 0.027 0.000 0.991 149 V HN 0.303 nan 8.190 nan 0.000 0.434 150 I N 4.390 124.877 120.570 -0.138 0.000 2.301 150 I HA 0.341 4.510 4.170 -0.002 0.000 0.292 150 I C 0.462 176.454 176.117 -0.209 0.000 1.046 150 I CA -0.451 60.746 61.300 -0.173 0.000 1.282 150 I CB 0.847 38.709 38.000 -0.231 0.000 1.409 150 I HN 0.509 nan 8.210 nan 0.000 0.484 151 R N 6.327 126.738 120.500 -0.149 0.000 2.351 151 R HA 0.188 4.527 4.340 -0.002 0.000 0.318 151 R C -1.081 175.084 176.300 -0.225 0.000 1.055 151 R CA -0.154 55.852 56.100 -0.157 0.000 0.968 151 R CB 0.284 30.549 30.300 -0.058 0.000 0.974 151 R HN 0.404 nan 8.270 nan 0.000 0.439 152 V N 7.544 127.214 119.914 -0.406 0.000 2.387 152 V HA 0.085 4.204 4.120 -0.002 0.000 0.260 152 V C 0.951 176.959 176.094 -0.144 0.000 1.054 152 V CA 0.042 62.113 62.300 -0.382 0.000 0.967 152 V CB 0.810 32.150 31.823 -0.804 0.000 1.036 152 V HN 0.815 nan 8.190 nan 0.000 0.481 153 K N 2.824 123.194 120.400 -0.051 0.000 2.361 153 K HA 0.091 4.410 4.320 -0.002 0.000 0.196 153 K C 0.146 176.799 176.600 0.088 0.000 1.039 153 K CA 0.395 56.700 56.287 0.030 0.000 1.001 153 K CB 0.230 32.741 32.500 0.019 0.000 0.795 153 K HN 0.578 nan 8.250 nan 0.000 0.495 154 Q N 0.226 120.082 119.800 0.094 0.000 2.327 154 Q HA 0.364 4.703 4.340 -0.002 0.000 0.270 154 Q C -1.691 174.424 176.000 0.191 0.000 1.022 154 Q CA -0.630 55.269 55.803 0.160 0.000 0.773 154 Q CB 1.518 30.372 28.738 0.193 0.000 1.251 154 Q HN 0.113 nan 8.270 nan 0.000 0.457 155 Y N 1.607 121.941 120.300 0.056 0.000 2.424 155 Y HA 0.507 5.056 4.550 -0.002 0.000 0.323 155 Y C -2.030 173.843 175.900 -0.045 0.000 1.174 155 Y CA -0.832 57.236 58.100 -0.054 0.000 1.060 155 Y CB 1.400 39.849 38.460 -0.017 0.000 1.314 155 Y HN 0.555 nan 8.280 nan 0.000 0.439 156 K N 5.503 125.463 120.400 -0.734 0.000 2.543 156 K HA 0.658 4.977 4.320 -0.002 0.000 0.255 156 K C -2.090 174.011 176.600 -0.831 0.000 0.934 156 K CA -0.935 54.952 56.287 -0.667 0.000 0.810 156 K CB 2.899 35.324 32.500 -0.125 0.000 1.315 156 K HN 0.775 nan 8.250 nan 0.000 0.433 157 Q N 1.515 120.875 119.800 -0.733 0.000 2.435 157 Q HA 0.454 4.793 4.340 -0.002 0.000 0.282 157 Q C -1.866 173.954 176.000 -0.300 0.000 1.020 157 Q CA -0.618 54.876 55.803 -0.515 0.000 0.820 157 Q CB 2.497 30.902 28.738 -0.553 0.000 1.436 157 Q HN 0.926 nan 8.270 nan 0.000 0.395 158 S N 2.240 117.819 115.700 -0.202 0.000 2.564 158 S HA 0.847 5.316 4.470 -0.002 0.000 0.274 158 S C -1.897 172.538 174.600 -0.275 0.000 1.124 158 S CA -0.717 57.340 58.200 -0.237 0.000 0.869 158 S CB 1.923 65.007 63.200 -0.193 0.000 1.105 158 S HN 0.633 nan 8.310 nan 0.000 0.472 159 L N 1.536 122.596 121.223 -0.272 0.000 2.526 159 L HA 0.914 5.253 4.340 -0.002 0.000 0.263 159 L C -1.138 175.624 176.870 -0.179 0.000 0.943 159 L CA -0.231 54.427 54.840 -0.303 0.000 0.859 159 L CB 1.587 43.376 42.059 -0.450 0.000 1.313 159 L HN 1.271 nan 8.230 nan 0.000 0.406 160 A N 5.870 128.633 122.820 -0.094 0.000 2.356 160 A HA 0.875 5.194 4.320 -0.002 0.000 0.310 160 A C -1.213 176.403 177.584 0.054 0.000 1.075 160 A CA -0.430 51.622 52.037 0.025 0.000 0.746 160 A CB 1.033 20.104 19.000 0.119 0.000 1.221 160 A HN 0.640 nan 8.150 nan 0.000 0.443 161 I N 1.895 122.515 120.570 0.084 0.000 2.418 161 I HA 0.426 4.595 4.170 -0.002 0.000 0.287 161 I C -0.158 176.035 176.117 0.128 0.000 1.008 161 I CA -0.198 61.176 61.300 0.122 0.000 1.104 161 I CB 1.838 39.940 38.000 0.170 0.000 1.264 161 I HN 0.749 nan 8.210 nan 0.000 0.438 162 E N 3.002 123.262 120.200 0.100 0.000 2.299 162 E HA 0.415 4.764 4.350 -0.002 0.000 0.265 162 E C -0.776 175.873 176.600 0.082 0.000 0.911 162 E CA -0.562 55.879 56.400 0.068 0.000 0.789 162 E CB 2.511 32.245 29.700 0.057 0.000 1.246 162 E HN 0.567 nan 8.360 nan 0.000 0.427 163 S N 0.294 116.035 115.700 0.068 0.000 2.608 163 S HA -0.008 4.461 4.470 -0.002 0.000 0.261 163 S C 0.405 175.037 174.600 0.053 0.000 1.314 163 S CA -0.163 58.076 58.200 0.066 0.000 0.992 163 S CB 0.454 63.688 63.200 0.057 0.000 0.935 163 S HN 0.633 nan 8.310 nan 0.000 0.564 164 D N 0.044 120.473 120.400 0.048 0.000 2.363 164 D HA 0.212 4.851 4.640 -0.002 0.000 0.214 164 D C 1.249 177.568 176.300 0.032 0.000 1.093 164 D CA 0.690 54.715 54.000 0.041 0.000 0.837 164 D CB -0.444 40.381 40.800 0.042 0.000 0.948 164 D HN 0.890 nan 8.370 nan 0.000 0.507 165 G N 0.676 109.496 108.800 0.032 0.000 2.320 165 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.242 165 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.242 165 G C 0.868 175.782 174.900 0.023 0.000 1.033 165 G CA 0.652 45.767 45.100 0.025 0.000 0.620 165 G HN 0.497 nan 8.290 nan 0.000 0.517 166 K N -0.208 120.206 120.400 0.024 0.000 4.047 166 K HA 0.487 4.806 4.320 -0.002 0.000 0.172 166 K C 1.815 178.429 176.600 0.022 0.000 1.146 166 K CA 0.151 56.451 56.287 0.021 0.000 1.760 166 K CB 0.124 32.635 32.500 0.019 0.000 2.442 166 K HN 0.077 nan 8.250 nan 0.000 0.539 167 K N 0.456 120.868 120.400 0.020 0.000 2.242 167 K HA 0.090 4.409 4.320 -0.002 0.000 0.200 167 K C 1.241 177.854 176.600 0.023 0.000 1.050 167 K CA 0.578 56.877 56.287 0.019 0.000 0.981 167 K CB 0.526 33.035 32.500 0.014 0.000 0.795 167 K HN 0.434 nan 8.250 nan 0.000 0.477 168 G N 0.244 109.059 108.800 0.026 0.000 3.099 168 G HA2 0.343 4.302 3.960 -0.002 0.000 0.151 168 G HA3 0.343 4.302 3.960 -0.002 0.000 0.151 168 G C -0.907 174.019 174.900 0.043 0.000 1.265 168 G CA -0.428 44.690 45.100 0.030 0.000 0.981 168 G HN 0.169 nan 8.290 nan 0.000 0.601 169 S N -0.965 114.764 115.700 0.048 0.000 2.536 169 S HA 0.600 5.069 4.470 -0.002 0.000 0.271 169 S C -1.123 173.518 174.600 0.069 0.000 1.134 169 S CA -0.911 57.327 58.200 0.064 0.000 0.897 169 S CB 2.470 65.715 63.200 0.076 0.000 1.094 169 S HN 0.484 nan 8.310 nan 0.000 0.473 170 K N 1.168 121.616 120.400 0.079 0.000 2.118 170 K HA 0.744 5.063 4.320 -0.002 0.000 0.267 170 K C -0.336 176.330 176.600 0.110 0.000 0.991 170 K CA -0.719 55.626 56.287 0.096 0.000 0.916 170 K CB 1.561 34.117 32.500 0.094 0.000 1.041 170 K HN 0.664 nan 8.250 nan 0.000 0.455 171 V N -0.873 119.120 119.914 0.132 0.000 3.160 171 V HA 0.710 4.829 4.120 -0.002 0.000 0.310 171 V C -1.409 174.809 176.094 0.207 0.000 1.181 171 V CA -1.077 61.297 62.300 0.123 0.000 1.047 171 V CB 1.834 33.687 31.823 0.050 0.000 1.068 171 V HN 0.720 nan 8.190 nan 0.000 0.441 172 F N 2.796 122.726 119.950 -0.033 0.000 2.607 172 F HA 0.819 5.345 4.527 -0.002 0.000 0.322 172 F C -1.008 174.700 175.800 -0.152 0.000 1.176 172 F CA -1.064 56.866 58.000 -0.117 0.000 0.977 172 F CB 2.027 41.013 39.000 -0.024 0.000 1.242 172 F HN 0.914 nan 8.300 nan 0.000 0.465 173 M N 7.381 126.391 119.600 -0.983 0.000 2.395 173 M HA 0.441 4.920 4.480 -0.002 0.000 0.307 173 M C -2.250 173.542 176.300 -0.847 0.000 1.091 173 M CA -0.882 53.941 55.300 -0.796 0.000 0.919 173 M CB 2.009 34.386 32.600 -0.372 0.000 1.662 173 M HN 0.771 nan 8.290 nan 0.000 0.440 174 Y N 4.508 124.393 120.300 -0.692 0.000 2.352 174 Y HA 0.546 5.095 4.550 -0.001 0.000 0.339 174 Y C -2.396 173.451 175.900 -0.088 0.000 0.992 174 Y CA -0.658 57.242 58.100 -0.332 0.000 1.100 174 Y CB 1.101 39.409 38.460 -0.253 0.000 1.192 174 Y HN 0.681 nan 8.280 nan 0.000 0.458 175 Y N 7.272 127.064 120.300 -0.846 0.000 2.477 175 Y HA 0.658 5.207 4.550 -0.002 0.000 0.347 175 Y C -2.142 173.497 175.900 -0.436 0.000 0.981 175 Y CA -1.436 56.318 58.100 -0.577 0.000 1.033 175 Y CB 1.530 39.843 38.460 -0.245 0.000 1.245 175 Y HN 0.677 nan 8.280 nan 0.000 0.455 176 F N 5.882 125.237 119.950 -0.992 0.000 2.652 176 F HA 0.427 4.953 4.527 -0.001 0.000 0.320 176 F C -2.225 173.374 175.800 -0.335 0.000 1.115 176 F CA -0.525 57.243 58.000 -0.388 0.000 1.053 176 F CB 1.176 40.053 39.000 -0.204 0.000 1.297 176 F HN 0.644 nan 8.300 nan 0.000 0.471 177 D N 3.122 122.825 120.400 -1.162 0.000 2.639 177 D HA 0.264 4.903 4.640 -0.002 0.000 0.271 177 D C -2.169 173.655 176.300 -0.795 0.000 1.254 177 D CA -0.656 52.923 54.000 -0.702 0.000 0.810 177 D CB 1.428 42.227 40.800 -0.001 0.000 1.351 177 D HN 0.381 nan 8.370 nan 0.000 0.427 178 N N 0.315 118.800 118.700 -0.359 0.000 2.511 178 N HA 0.390 5.129 4.740 -0.002 0.000 0.249 178 N C -2.199 173.238 175.510 -0.121 0.000 0.971 178 N CA -2.102 50.837 53.050 -0.185 0.000 0.938 178 N CB 1.737 40.198 38.487 -0.043 0.000 1.131 178 N HN 0.086 nan 8.380 nan 0.000 0.505 179 P HA 0.109 nan 4.420 nan 0.000 0.236 179 P C 0.236 177.445 177.300 -0.151 0.000 1.172 179 P CA 0.473 63.500 63.100 -0.122 0.000 0.759 179 P CB -0.089 31.570 31.700 -0.068 0.000 0.843 180 G N -0.845 107.892 108.800 -0.105 0.000 2.350 180 G HA2 0.064 4.023 3.960 -0.002 0.000 0.298 180 G HA3 0.064 4.023 3.960 -0.002 0.000 0.298 180 G C 0.375 175.217 174.900 -0.096 0.000 1.037 180 G CA -0.092 44.952 45.100 -0.093 0.000 1.074 180 G HN 0.726 nan 8.290 nan 0.000 0.511 181 G N -1.032 107.723 108.800 -0.075 0.000 2.368 181 G HA2 0.572 4.531 3.960 -0.002 0.000 0.301 181 G HA3 0.572 4.531 3.960 -0.002 0.000 0.301 181 G C -0.368 174.498 174.900 -0.056 0.000 1.640 181 G CA -0.225 44.833 45.100 -0.071 0.000 0.941 181 G HN 0.887 nan 8.290 nan 0.000 0.695 182 Q N 0.817 120.593 119.800 -0.040 0.000 2.361 182 Q HA 0.338 4.677 4.340 -0.002 0.000 0.276 182 Q C -0.045 175.920 176.000 -0.059 0.000 1.022 182 Q CA -0.049 55.735 55.803 -0.031 0.000 0.898 182 Q CB 1.397 30.126 28.738 -0.016 0.000 1.246 182 Q HN 0.379 nan 8.270 nan 0.000 0.410 183 I N 3.531 124.058 120.570 -0.072 0.000 2.328 183 I HA 0.271 4.440 4.170 -0.002 0.000 0.287 183 I C -2.121 173.870 176.117 -0.210 0.000 1.012 183 I CA -2.430 58.787 61.300 -0.139 0.000 1.195 183 I CB 0.597 38.524 38.000 -0.121 0.000 1.350 183 I HN 0.377 nan 8.210 nan 0.000 0.464 184 P HA 0.083 nan 4.420 nan 0.000 0.266 184 P C 1.089 178.136 177.300 -0.421 0.000 1.195 184 P CA 0.002 62.867 63.100 -0.392 0.000 0.768 184 P CB 0.641 31.908 31.700 -0.721 0.000 0.838 185 S N 2.866 118.465 115.700 -0.169 0.000 2.383 185 S HA -0.195 4.274 4.470 -0.002 0.000 0.229 185 S C 1.774 176.344 174.600 -0.050 0.000 1.030 185 S CA 0.895 59.040 58.200 -0.091 0.000 1.002 185 S CB -1.328 61.879 63.200 0.012 0.000 0.829 185 S HN 0.743 nan 8.310 nan 0.000 0.467 186 W N 1.393 122.708 121.300 0.024 0.000 2.350 186 W HA -0.037 4.622 4.660 -0.002 0.000 0.289 186 W C 1.672 178.239 176.519 0.080 0.000 1.215 186 W CA 0.501 57.873 57.345 0.045 0.000 1.236 186 W CB -0.894 28.586 29.460 0.034 0.000 1.130 186 W HN 0.357 nan 8.180 nan 0.000 0.541 187 L N 1.620 122.412 121.223 -0.719 0.000 2.156 187 L HA 0.019 4.358 4.340 -0.002 0.000 0.208 187 L C 2.363 179.149 176.870 -0.139 0.000 1.095 187 L CA 1.561 56.022 54.840 -0.632 0.000 0.770 187 L CB -0.736 40.677 42.059 -1.078 0.000 0.914 187 L HN -0.099 nan 8.230 nan 0.000 0.439 188 I N -0.566 119.895 120.570 -0.182 0.000 2.500 188 I HA -0.200 3.969 4.170 -0.002 0.000 0.252 188 I C 2.286 178.374 176.117 -0.048 0.000 1.142 188 I CA 0.874 62.098 61.300 -0.127 0.000 1.451 188 I CB -0.462 37.439 38.000 -0.166 0.000 1.093 188 I HN 0.399 nan 8.210 nan 0.000 0.430 189 N N 0.623 119.340 118.700 0.028 0.000 2.171 189 N HA -0.234 4.505 4.740 -0.002 0.000 0.184 189 N C 1.907 177.479 175.510 0.104 0.000 1.021 189 N CA 1.288 54.379 53.050 0.069 0.000 0.854 189 N CB -0.128 38.434 38.487 0.124 0.000 0.994 189 N HN 0.465 nan 8.380 nan 0.000 0.426 190 W N 2.081 123.411 121.300 0.048 0.000 2.358 190 W HA -0.046 4.613 4.660 -0.002 0.000 0.303 190 W C 2.270 178.776 176.519 -0.022 0.000 1.208 190 W CA 2.244 59.624 57.345 0.060 0.000 1.274 190 W CB -0.494 29.051 29.460 0.143 0.000 1.138 190 W HN 0.123 nan 8.180 nan 0.000 0.515 191 A N 1.055 123.767 122.820 -0.180 0.000 1.877 191 A HA -0.051 4.268 4.320 -0.002 0.000 0.216 191 A C 2.160 179.459 177.584 -0.475 0.000 1.186 191 A CA 2.741 54.448 52.037 -0.550 0.000 0.620 191 A CB -1.581 17.277 19.000 -0.238 0.000 0.822 191 A HN 0.477 nan 8.150 nan 0.000 0.443 192 A N -0.534 122.126 122.820 -0.265 0.000 1.855 192 A HA -0.115 4.204 4.320 -0.002 0.000 0.215 192 A C 2.051 179.516 177.584 -0.199 0.000 1.191 192 A CA 1.750 53.671 52.037 -0.193 0.000 0.613 192 A CB -0.299 18.638 19.000 -0.106 0.000 0.829 192 A HN 0.340 nan 8.150 nan 0.000 0.442 193 K N -0.880 119.406 120.400 -0.191 0.000 2.305 193 K HA 0.036 4.355 4.320 -0.002 0.000 0.199 193 K C 1.246 177.729 176.600 -0.197 0.000 1.047 193 K CA 0.975 57.172 56.287 -0.150 0.000 0.976 193 K CB -0.082 32.376 32.500 -0.071 0.000 0.765 193 K HN 0.653 nan 8.250 nan 0.000 0.474 194 N N -0.690 117.783 118.700 -0.379 0.000 2.575 194 N HA -0.049 4.690 4.740 -0.002 0.000 0.258 194 N C 1.724 176.912 175.510 -0.536 0.000 1.019 194 N CA 0.717 53.549 53.050 -0.363 0.000 0.909 194 N CB 0.232 38.563 38.487 -0.259 0.000 1.728 194 N HN 0.040 nan 8.380 nan 0.000 0.604 195 G N 2.086 110.143 108.800 -1.238 0.000 2.586 195 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.218 195 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.218 195 G C 1.480 176.083 174.900 -0.495 0.000 1.216 195 G CA 1.707 46.028 45.100 -1.298 0.000 0.786 195 G HN 0.180 nan 8.290 nan 0.000 0.583 196 V N 2.087 121.727 119.914 -0.457 0.000 2.358 196 V HA -0.078 4.041 4.120 -0.002 0.000 0.246 196 V C 0.344 176.428 176.094 -0.016 0.000 1.047 196 V CA 2.061 64.247 62.300 -0.189 0.000 1.035 196 V CB -1.013 30.672 31.823 -0.229 0.000 0.658 196 V HN 0.287 nan 8.190 nan 0.000 0.452 197 P HA -0.150 nan 4.420 nan 0.000 0.215 197 P C 1.271 178.582 177.300 0.018 0.000 1.157 197 P CA 1.748 64.828 63.100 -0.032 0.000 0.868 197 P CB -0.187 31.470 31.700 -0.072 0.000 0.788 198 N N -1.968 116.747 118.700 0.026 0.000 2.244 198 N HA -0.139 4.600 4.740 -0.002 0.000 0.183 198 N C 1.601 177.203 175.510 0.155 0.000 1.016 198 N CA 0.344 53.443 53.050 0.082 0.000 0.866 198 N CB -0.463 38.089 38.487 0.108 0.000 0.980 198 N HN 0.072 nan 8.380 nan 0.000 0.430 199 F N 2.182 122.178 119.950 0.077 0.000 2.051 199 F HA -0.058 4.468 4.527 -0.002 0.000 0.296 199 F C 1.939 177.820 175.800 0.135 0.000 1.122 199 F CA 1.142 59.238 58.000 0.161 0.000 1.201 199 F CB -0.511 38.555 39.000 0.109 0.000 0.978 199 F HN -0.109 nan 8.300 nan 0.000 0.472 200 L N 0.453 121.727 121.223 0.085 0.000 2.263 200 L HA -0.273 4.066 4.340 -0.002 0.000 0.216 200 L C 2.528 179.322 176.870 -0.126 0.000 1.111 200 L CA 1.786 56.598 54.840 -0.048 0.000 0.773 200 L CB -0.678 41.425 42.059 0.074 0.000 0.906 200 L HN 0.280 nan 8.230 nan 0.000 0.439 201 K N -0.023 120.330 120.400 -0.078 0.000 2.005 201 K HA -0.144 4.175 4.320 -0.002 0.000 0.206 201 K C 1.650 178.178 176.600 -0.120 0.000 1.044 201 K CA 1.378 57.621 56.287 -0.072 0.000 0.942 201 K CB 0.027 32.514 32.500 -0.021 0.000 0.727 201 K HN 0.135 nan 8.250 nan 0.000 0.439 202 D N 0.961 121.304 120.400 -0.094 0.000 2.190 202 D HA -0.231 4.408 4.640 -0.002 0.000 0.200 202 D C 1.831 177.960 176.300 -0.284 0.000 0.992 202 D CA 1.258 55.208 54.000 -0.083 0.000 0.854 202 D CB -0.105 40.741 40.800 0.077 0.000 0.936 202 D HN 0.352 nan 8.370 nan 0.000 0.462 203 M N 0.408 119.728 119.600 -0.466 0.000 2.132 203 M HA -0.114 4.365 4.480 -0.002 0.000 0.263 203 M C 2.090 178.064 176.300 -0.543 0.000 1.065 203 M CA 1.378 56.193 55.300 -0.808 0.000 1.122 203 M CB 0.079 32.251 32.600 -0.712 0.000 1.365 203 M HN -0.000 nan 8.290 nan 0.000 0.411 204 A N 0.838 123.468 122.820 -0.318 0.000 1.865 204 A HA -0.268 4.051 4.320 -0.002 0.000 0.217 204 A C 2.093 179.555 177.584 -0.203 0.000 1.191 204 A CA 2.284 54.199 52.037 -0.204 0.000 0.623 204 A CB -0.883 18.043 19.000 -0.123 0.000 0.826 204 A HN 0.616 nan 8.150 nan 0.000 0.444 205 R N -0.163 120.224 120.500 -0.188 0.000 2.091 205 R HA -0.097 4.242 4.340 -0.002 0.000 0.238 205 R C 2.095 178.282 176.300 -0.188 0.000 1.136 205 R CA 1.834 57.847 56.100 -0.144 0.000 0.959 205 R CB -0.558 29.681 30.300 -0.102 0.000 0.856 205 R HN 0.418 nan 8.270 nan 0.000 0.437 206 A N -0.435 122.166 122.820 -0.365 0.000 2.067 206 A HA -0.148 4.171 4.320 -0.002 0.000 0.219 206 A C 2.421 179.818 177.584 -0.313 0.000 1.158 206 A CA 1.378 53.125 52.037 -0.482 0.000 0.661 206 A CB -1.004 17.196 19.000 -1.332 0.000 0.801 206 A HN 0.627 nan 8.150 nan 0.000 0.452 207 c N -1.112 117.302 118.600 -0.310 0.000 2.467 207 c HA -0.007 4.562 4.570 -0.002 0.000 0.279 207 c C 2.608 176.662 174.090 -0.061 0.000 1.347 207 c CA 1.285 57.501 56.329 -0.189 0.000 1.748 207 c CB -0.949 41.453 42.510 -0.179 0.000 1.977 207 c HN 0.702 nan 8.230 nan 0.000 0.501 208 Q N 0.434 120.196 119.800 -0.062 0.000 2.224 208 Q HA -0.057 4.282 4.340 -0.002 0.000 0.203 208 Q C 0.478 176.488 176.000 0.017 0.000 0.970 208 Q CA 1.057 56.849 55.803 -0.019 0.000 0.865 208 Q CB -0.116 28.605 28.738 -0.029 0.000 0.922 208 Q HN 0.715 nan 8.270 nan 0.000 0.445 209 N N 0.012 118.734 118.700 0.036 0.000 2.380 209 N HA 0.013 4.752 4.740 -0.002 0.000 0.255 209 N C -0.483 175.117 175.510 0.149 0.000 1.158 209 N CA -0.079 53.022 53.050 0.084 0.000 0.878 209 N CB 0.255 38.798 38.487 0.094 0.000 1.138 209 N HN 0.139 nan 8.380 nan 0.000 0.509 210 Y N 0.000 120.255 120.300 -0.075 0.000 2.660 210 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 210 Y CA 0.000 57.966 58.100 -0.224 0.000 1.940 210 Y CB 0.000 38.336 38.460 -0.208 0.000 1.050 210 Y HN 0.000 nan 8.280 nan 0.000 0.758