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 2i5y_1_R DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGAE VKKPGSSVKV ScKASGDTFI RYSFTWVRQA PGQGLEWMGR DATA SEQUENCE ITILDVAHYA PHLQGRVTIT ADKSTSTVYL ELRSDDTAVY FcAGVYEGEL DATA SEQUENCE KHWGQGTLVT VSSASTKGPS VFPLAPSXXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.545 176.600 -0.092 0.000 1.382 1 E CA 0.000 56.375 56.400 -0.041 0.000 0.976 1 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 2 V N 2.313 122.119 119.914 -0.180 0.000 2.572 2 V HA 0.242 4.359 4.120 -0.004 0.000 0.291 2 V C -0.022 175.925 176.094 -0.245 0.000 1.039 2 V CA 0.748 62.849 62.300 -0.332 0.000 1.055 2 V CB 0.637 32.000 31.823 -0.766 0.000 0.969 2 V HN 0.332 nan 8.190 nan 0.000 0.482 3 Q N 4.431 124.138 119.800 -0.156 0.000 2.340 3 Q HA 0.634 4.972 4.340 -0.004 0.000 0.276 3 Q C -1.586 174.398 176.000 -0.026 0.000 1.048 3 Q CA -0.729 55.042 55.803 -0.053 0.000 0.832 3 Q CB 2.922 31.646 28.738 -0.024 0.000 1.373 3 Q HN 0.591 nan 8.270 nan 0.000 0.409 4 L N 1.795 123.035 121.223 0.027 0.000 2.341 4 L HA 0.717 5.054 4.340 -0.004 0.000 0.278 4 L C -0.854 176.038 176.870 0.036 0.000 1.005 4 L CA -1.103 53.757 54.840 0.033 0.000 0.818 4 L CB 1.845 43.944 42.059 0.066 0.000 1.259 4 L HN 0.306 nan 8.230 nan 0.000 0.418 5 V N 2.209 122.129 119.914 0.010 0.000 2.443 5 V HA 0.337 4.455 4.120 -0.004 0.000 0.293 5 V C -0.116 175.992 176.094 0.023 0.000 1.021 5 V CA -0.772 61.542 62.300 0.022 0.000 0.848 5 V CB 1.543 33.369 31.823 0.005 0.000 0.998 5 V HN 0.727 nan 8.190 nan 0.000 0.424 6 E N 1.948 122.181 120.200 0.056 0.000 2.314 6 E HA 0.499 4.847 4.350 -0.004 0.000 0.262 6 E C 0.158 176.799 176.600 0.068 0.000 1.093 6 E CA -0.470 55.981 56.400 0.085 0.000 0.908 6 E CB 1.247 31.024 29.700 0.129 0.000 1.091 6 E HN 0.785 nan 8.360 nan 0.000 0.425 7 S N -0.035 115.713 115.700 0.081 0.000 2.603 7 S HA 0.384 4.852 4.470 -0.004 0.000 0.268 7 S C 0.671 175.299 174.600 0.047 0.000 1.317 7 S CA -0.685 57.548 58.200 0.055 0.000 1.012 7 S CB 1.104 64.338 63.200 0.058 0.000 0.926 7 S HN 0.624 nan 8.310 nan 0.000 0.539 8 G N 0.293 109.111 108.800 0.030 0.000 2.750 8 G HA2 0.435 4.393 3.960 -0.004 0.000 0.250 8 G HA3 0.435 4.393 3.960 -0.004 0.000 0.250 8 G C 0.414 175.326 174.900 0.020 0.000 1.230 8 G CA -0.350 44.762 45.100 0.021 0.000 0.883 8 G HN 1.285 nan 8.290 nan 0.000 0.573 9 A N -0.304 122.522 122.820 0.011 0.000 2.492 9 A HA 0.479 4.797 4.320 -0.004 0.000 0.236 9 A C 0.436 178.026 177.584 0.010 0.000 1.078 9 A CA 0.368 52.410 52.037 0.009 0.000 0.773 9 A CB 0.208 19.203 19.000 -0.008 0.000 1.023 9 A HN 0.637 nan 8.150 nan 0.000 0.504 10 E N -0.084 120.126 120.200 0.017 0.000 2.343 10 E HA 0.473 4.821 4.350 -0.004 0.000 0.278 10 E C -1.822 174.799 176.600 0.035 0.000 0.910 10 E CA -0.642 55.769 56.400 0.019 0.000 0.757 10 E CB 2.197 31.903 29.700 0.009 0.000 1.218 10 E HN 0.312 nan 8.360 nan 0.000 0.435 11 V N 3.449 123.391 119.914 0.047 0.000 2.376 11 V HA 0.343 4.460 4.120 -0.004 0.000 0.287 11 V C -0.304 175.850 176.094 0.099 0.000 1.015 11 V CA -0.807 61.548 62.300 0.093 0.000 0.834 11 V CB 1.305 33.194 31.823 0.110 0.000 1.001 11 V HN 0.441 nan 8.190 nan 0.000 0.428 12 K N 3.338 123.797 120.400 0.099 0.000 2.281 12 K HA 0.658 4.976 4.320 -0.004 0.000 0.242 12 K C -0.670 175.978 176.600 0.080 0.000 0.971 12 K CA -1.017 55.312 56.287 0.069 0.000 0.834 12 K CB 2.119 34.639 32.500 0.035 0.000 1.181 12 K HN 0.315 nan 8.250 nan 0.000 0.435 13 K N 1.467 121.896 120.400 0.049 0.000 2.098 13 K HA 0.369 4.687 4.320 -0.004 0.000 0.257 13 K C -2.384 174.230 176.600 0.024 0.000 0.999 13 K CA -1.981 54.326 56.287 0.034 0.000 0.924 13 K CB 0.428 32.938 32.500 0.016 0.000 1.028 13 K HN 0.262 nan 8.250 nan 0.000 0.466 14 P HA -0.029 nan 4.420 nan 0.000 0.266 14 P C 0.641 177.944 177.300 0.004 0.000 1.195 14 P CA 0.885 63.992 63.100 0.013 0.000 0.768 14 P CB 0.413 32.116 31.700 0.005 0.000 0.838 15 G N 1.548 110.350 108.800 0.003 0.000 2.253 15 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.251 15 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.251 15 G C 0.589 175.483 174.900 -0.010 0.000 0.998 15 G CA 0.442 45.539 45.100 -0.004 0.000 0.621 15 G HN 0.782 nan 8.290 nan 0.000 0.524 16 S N -0.378 115.318 115.700 -0.007 0.000 2.633 16 S HA 0.713 5.180 4.470 -0.004 0.000 0.257 16 S C 0.432 175.017 174.600 -0.025 0.000 1.265 16 S CA 0.768 58.960 58.200 -0.014 0.000 0.980 16 S CB 1.763 64.959 63.200 -0.007 0.000 1.017 16 S HN 1.528 nan 8.310 nan 0.000 0.577 17 S N -1.455 114.223 115.700 -0.036 0.000 2.677 17 S HA 0.784 5.251 4.470 -0.004 0.000 0.304 17 S C -1.117 173.444 174.600 -0.065 0.000 1.108 17 S CA -0.495 57.671 58.200 -0.056 0.000 0.944 17 S CB 1.376 64.540 63.200 -0.060 0.000 1.127 17 S HN 1.348 nan 8.310 nan 0.000 0.511 18 V N 1.880 121.736 119.914 -0.097 0.000 3.120 18 V HA 0.729 4.847 4.120 -0.004 0.000 0.303 18 V C -1.799 174.208 176.094 -0.144 0.000 1.238 18 V CA -0.649 61.585 62.300 -0.109 0.000 1.008 18 V CB 2.229 33.978 31.823 -0.122 0.000 1.064 18 V HN 0.992 nan 8.190 nan 0.000 0.434 19 K N 3.888 124.216 120.400 -0.120 0.000 2.541 19 K HA 0.757 5.075 4.320 -0.004 0.000 0.250 19 K C -1.820 174.732 176.600 -0.079 0.000 0.950 19 K CA -0.496 55.720 56.287 -0.118 0.000 0.805 19 K CB 2.094 34.546 32.500 -0.079 0.000 1.166 19 K HN 0.579 nan 8.250 nan 0.000 0.430 20 V N 3.342 123.169 119.914 -0.146 0.000 2.472 20 V HA 0.369 4.487 4.120 -0.004 0.000 0.290 20 V C -0.034 176.111 176.094 0.085 0.000 1.037 20 V CA -0.587 61.681 62.300 -0.054 0.000 0.908 20 V CB 1.497 33.243 31.823 -0.128 0.000 0.985 20 V HN 0.939 nan 8.190 nan 0.000 0.454 21 S N 2.963 118.753 115.700 0.149 0.000 2.681 21 S HA 0.696 5.164 4.470 -0.004 0.000 0.299 21 S C -0.541 174.110 174.600 0.085 0.000 1.113 21 S CA -0.741 57.498 58.200 0.064 0.000 1.013 21 S CB 1.789 65.021 63.200 0.053 0.000 1.076 21 S HN 0.911 nan 8.310 nan 0.000 0.534 22 c N 2.136 120.687 118.600 -0.081 0.000 2.789 22 c HA 0.636 5.204 4.570 -0.004 0.000 0.367 22 c C -0.760 173.214 174.090 -0.193 0.000 1.062 22 c CA -0.588 55.700 56.329 -0.068 0.000 1.297 22 c CB 0.007 42.481 42.510 -0.060 0.000 1.794 22 c HN 1.082 nan 8.230 nan 0.000 0.474 23 K N 3.955 124.267 120.400 -0.146 0.000 2.276 23 K HA 0.734 5.052 4.320 -0.004 0.000 0.283 23 K C -0.242 176.284 176.600 -0.123 0.000 1.044 23 K CA 0.207 56.390 56.287 -0.173 0.000 0.944 23 K CB 1.061 33.486 32.500 -0.125 0.000 1.012 23 K HN 0.854 nan 8.250 nan 0.000 0.472 24 A N 3.451 126.188 122.820 -0.137 0.000 2.311 24 A HA 0.588 4.906 4.320 -0.004 0.000 0.306 24 A C -1.059 176.489 177.584 -0.061 0.000 1.189 24 A CA -0.615 51.405 52.037 -0.029 0.000 0.791 24 A CB 0.676 19.773 19.000 0.161 0.000 1.172 24 A HN 0.804 nan 8.150 nan 0.000 0.481 25 S N 0.860 116.516 115.700 -0.073 0.000 2.599 25 S HA 0.874 5.342 4.470 -0.004 0.000 0.287 25 S C 0.535 175.082 174.600 -0.089 0.000 1.105 25 S CA -0.126 58.029 58.200 -0.075 0.000 0.899 25 S CB 1.720 64.879 63.200 -0.070 0.000 1.100 25 S HN 2.422 nan 8.310 nan 0.000 0.482 26 G N 0.004 108.763 108.800 -0.067 0.000 2.255 26 G HA2 -0.006 3.952 3.960 -0.004 0.000 0.196 26 G HA3 -0.006 3.952 3.960 -0.004 0.000 0.196 26 G C -0.411 174.459 174.900 -0.049 0.000 0.998 26 G CA 0.247 45.306 45.100 -0.069 0.000 0.656 26 G HN 0.972 nan 8.290 nan 0.000 0.490 27 D N -0.777 119.605 120.400 -0.029 0.000 2.710 27 D HA 0.388 5.026 4.640 -0.004 0.000 0.276 27 D C -0.298 176.088 176.300 0.143 0.000 1.267 27 D CA 0.285 54.324 54.000 0.064 0.000 0.772 27 D CB 0.657 41.535 40.800 0.129 0.000 1.299 27 D HN -0.007 nan 8.370 nan 0.000 0.421 28 T N 2.289 116.984 114.554 0.235 0.000 2.758 28 T HA 0.009 4.356 4.350 -0.004 0.000 0.281 28 T C 1.282 176.219 174.700 0.396 0.000 0.963 28 T CA 0.040 62.304 62.100 0.273 0.000 1.201 28 T CB -0.227 68.793 68.868 0.253 0.000 0.906 28 T HN 0.264 nan 8.240 nan 0.000 0.528 29 F N 4.867 124.918 119.950 0.168 0.000 2.043 29 F HA -0.171 4.354 4.527 -0.003 0.000 0.297 29 F C 2.076 178.063 175.800 0.312 0.000 1.121 29 F CA 1.571 59.696 58.000 0.208 0.000 1.199 29 F CB -0.465 38.595 39.000 0.099 0.000 0.968 29 F HN 0.720 nan 8.300 nan 0.000 0.478 30 I N -1.214 119.525 120.570 0.283 0.000 2.908 30 I HA -0.212 3.955 4.170 -0.004 0.000 0.271 30 I C 1.693 177.865 176.117 0.091 0.000 1.275 30 I CA 1.319 62.692 61.300 0.122 0.000 1.446 30 I CB -0.643 37.441 38.000 0.139 0.000 1.092 30 I HN 0.158 nan 8.210 nan 0.000 0.482 31 R N -0.464 120.152 120.500 0.194 0.000 2.317 31 R HA 0.233 4.571 4.340 -0.004 0.000 0.208 31 R C -0.661 175.582 176.300 -0.096 0.000 0.914 31 R CA 0.026 56.163 56.100 0.062 0.000 1.060 31 R CB 0.193 30.618 30.300 0.209 0.000 1.015 31 R HN 0.332 nan 8.270 nan 0.000 0.498 32 Y N -0.456 119.778 120.300 -0.110 0.000 2.524 32 Y HA 0.269 4.817 4.550 -0.003 0.000 0.344 32 Y C 0.366 176.032 175.900 -0.389 0.000 1.012 32 Y CA -1.271 56.657 58.100 -0.288 0.000 1.068 32 Y CB 1.902 40.094 38.460 -0.447 0.000 1.249 32 Y HN -0.161 nan 8.280 nan 0.000 0.468 33 S N 1.205 116.700 115.700 -0.341 0.000 2.537 33 S HA 0.824 5.292 4.470 -0.004 0.000 0.301 33 S C -1.385 172.923 174.600 -0.486 0.000 1.092 33 S CA -0.613 57.448 58.200 -0.232 0.000 1.048 33 S CB 0.837 63.957 63.200 -0.133 0.000 1.053 33 S HN 0.342 nan 8.310 nan 0.000 0.501 34 F N 0.708 120.593 119.950 -0.108 0.000 2.520 34 F HA 0.598 5.124 4.527 -0.003 0.000 0.322 34 F C 0.653 176.339 175.800 -0.190 0.000 1.103 34 F CA -0.445 57.452 58.000 -0.171 0.000 0.926 34 F CB 2.577 41.465 39.000 -0.187 0.000 1.154 34 F HN 0.591 nan 8.300 nan 0.000 0.453 35 T N 0.994 115.447 114.554 -0.167 0.000 2.932 35 T HA 0.458 4.806 4.350 -0.004 0.000 0.289 35 T C -1.516 172.949 174.700 -0.391 0.000 1.039 35 T CA -0.658 61.313 62.100 -0.214 0.000 1.024 35 T CB 1.153 69.933 68.868 -0.147 0.000 1.090 35 T HN 0.430 nan 8.240 nan 0.000 0.496 36 W N 0.861 122.022 121.300 -0.232 0.000 2.702 36 W HA 0.671 5.328 4.660 -0.004 0.000 0.331 36 W C -1.181 175.281 176.519 -0.095 0.000 1.049 36 W CA -0.563 56.724 57.345 -0.096 0.000 1.230 36 W CB 1.589 31.019 29.460 -0.050 0.000 1.408 36 W HN 0.343 nan 8.180 nan 0.000 0.492 37 V N 3.840 123.941 119.914 0.311 0.000 2.709 37 V HA 0.594 4.712 4.120 -0.004 0.000 0.308 37 V C -0.276 176.045 176.094 0.377 0.000 1.062 37 V CA -1.309 61.181 62.300 0.316 0.000 0.901 37 V CB 1.814 33.849 31.823 0.354 0.000 1.003 37 V HN 0.590 nan 8.190 nan 0.000 0.425 38 R N 2.834 123.466 120.500 0.221 0.000 2.828 38 R HA 0.858 5.196 4.340 -0.004 0.000 0.264 38 R C -0.788 175.527 176.300 0.025 0.000 1.022 38 R CA -0.874 55.183 56.100 -0.071 0.000 1.021 38 R CB 1.921 32.059 30.300 -0.271 0.000 1.163 38 R HN 0.651 nan 8.270 nan 0.000 0.494 39 Q N 1.455 121.205 119.800 -0.083 0.000 2.406 39 Q HA 0.392 4.729 4.340 -0.004 0.000 0.244 39 Q C -1.510 174.476 176.000 -0.023 0.000 0.884 39 Q CA -0.511 55.313 55.803 0.035 0.000 0.813 39 Q CB 2.006 30.847 28.738 0.172 0.000 1.368 39 Q HN 0.895 nan 8.270 nan 0.000 0.439 40 A N 4.831 127.650 122.820 -0.001 0.000 2.425 40 A HA 0.495 4.813 4.320 -0.004 0.000 0.242 40 A C -2.187 175.420 177.584 0.039 0.000 1.077 40 A CA -0.924 51.122 52.037 0.015 0.000 0.781 40 A CB -0.172 18.852 19.000 0.039 0.000 1.020 40 A HN 0.605 nan 8.150 nan 0.000 0.494 41 P HA 0.098 nan 4.420 nan 0.000 0.263 41 P C 0.783 178.121 177.300 0.063 0.000 1.195 41 P CA 1.629 64.766 63.100 0.062 0.000 0.762 41 P CB 0.409 32.158 31.700 0.082 0.000 0.799 42 G N 1.557 110.393 108.800 0.061 0.000 2.153 42 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.252 42 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.252 42 G C 0.129 175.060 174.900 0.052 0.000 0.994 42 G CA 0.196 45.330 45.100 0.056 0.000 0.698 42 G HN 0.577 nan 8.290 nan 0.000 0.521 43 Q N -0.711 119.122 119.800 0.056 0.000 2.712 43 Q HA 0.756 5.094 4.340 -0.004 0.000 0.267 43 Q C 0.957 176.993 176.000 0.061 0.000 1.062 43 Q CA 0.271 56.108 55.803 0.056 0.000 0.888 43 Q CB 0.908 29.681 28.738 0.058 0.000 1.374 43 Q HN 0.550 nan 8.270 nan 0.000 0.498 44 G N -0.536 108.302 108.800 0.064 0.000 2.537 44 G HA2 0.540 4.497 3.960 -0.004 0.000 0.297 44 G HA3 0.540 4.497 3.960 -0.004 0.000 0.297 44 G C -0.792 174.167 174.900 0.097 0.000 1.310 44 G CA -0.681 44.461 45.100 0.069 0.000 1.027 44 G HN 0.425 nan 8.290 nan 0.000 0.505 45 L N -0.286 121.002 121.223 0.109 0.000 2.439 45 L HA 0.372 4.710 4.340 -0.004 0.000 0.269 45 L C 0.375 177.354 176.870 0.182 0.000 1.179 45 L CA 0.076 55.014 54.840 0.163 0.000 0.828 45 L CB 1.018 43.179 42.059 0.170 0.000 1.106 45 L HN 0.572 nan 8.230 nan 0.000 0.467 46 E N 1.861 122.193 120.200 0.221 0.000 2.283 46 E HA 0.122 4.470 4.350 -0.004 0.000 0.258 46 E C -1.571 175.215 176.600 0.309 0.000 0.893 46 E CA -0.729 55.813 56.400 0.238 0.000 0.798 46 E CB 0.997 30.808 29.700 0.184 0.000 1.242 46 E HN 0.456 nan 8.360 nan 0.000 0.414 47 W N 6.679 128.063 121.300 0.141 0.000 2.308 47 W HA 0.101 4.760 4.660 -0.003 0.000 0.324 47 W C 0.349 176.966 176.519 0.162 0.000 1.387 47 W CA 0.330 57.759 57.345 0.140 0.000 1.250 47 W CB 0.627 30.145 29.460 0.097 0.000 1.257 47 W HN 0.724 nan 8.180 nan 0.000 0.554 48 M N 4.304 123.787 119.600 -0.196 0.000 2.657 48 M HA 0.322 4.800 4.480 -0.004 0.000 0.262 48 M C 1.000 176.995 176.300 -0.508 0.000 1.213 48 M CA 0.994 56.213 55.300 -0.135 0.000 1.182 48 M CB 0.279 32.915 32.600 0.059 0.000 1.303 48 M HN 0.534 nan 8.290 nan 0.000 0.501 49 G N 0.451 108.518 108.800 -1.220 0.000 2.313 49 G HA2 0.472 4.430 3.960 -0.004 0.000 0.296 49 G HA3 0.472 4.430 3.960 -0.004 0.000 0.296 49 G C -1.971 172.374 174.900 -0.925 0.000 1.356 49 G CA -0.900 43.431 45.100 -1.282 0.000 0.833 49 G HN 0.193 nan 8.290 nan 0.000 0.552 50 R N -0.421 119.820 120.500 -0.433 0.000 2.566 50 R HA 0.714 5.052 4.340 -0.004 0.000 0.271 50 R C -1.052 175.226 176.300 -0.037 0.000 1.071 50 R CA -0.763 55.294 56.100 -0.072 0.000 0.915 50 R CB 1.861 32.308 30.300 0.245 0.000 1.228 50 R HN 0.787 nan 8.270 nan 0.000 0.449 51 I N 1.087 121.662 120.570 0.009 0.000 4.520 51 I HA 0.528 4.696 4.170 -0.004 0.000 0.203 51 I C -0.405 175.740 176.117 0.047 0.000 1.086 51 I CA -0.440 60.863 61.300 0.005 0.000 1.569 51 I CB 2.256 40.280 38.000 0.039 0.000 1.336 51 I HN 0.802 nan 8.210 nan 0.000 0.429 52 T N -0.061 114.500 114.554 0.012 0.000 3.469 52 T HA 0.125 4.473 4.350 -0.004 0.000 0.242 52 T C 1.232 175.936 174.700 0.007 0.000 0.994 52 T CA 0.551 62.640 62.100 -0.018 0.000 1.152 52 T CB -0.247 68.534 68.868 -0.145 0.000 1.205 52 T HN 0.502 nan 8.240 nan 0.000 0.372 53 I N 1.665 122.235 120.570 -0.001 0.000 2.185 53 I HA -0.122 4.046 4.170 -0.004 0.000 0.246 53 I C 1.541 177.672 176.117 0.025 0.000 1.088 53 I CA 1.596 62.907 61.300 0.019 0.000 1.347 53 I CB -0.202 37.798 38.000 0.000 0.000 1.041 53 I HN 0.141 nan 8.210 nan 0.000 0.415 54 L N 0.023 121.256 121.223 0.017 0.000 2.529 54 L HA 0.098 4.435 4.340 -0.004 0.000 0.223 54 L C 0.665 177.548 176.870 0.022 0.000 1.113 54 L CA 0.808 55.660 54.840 0.020 0.000 0.861 54 L CB -0.827 41.244 42.059 0.019 0.000 1.012 54 L HN 0.347 nan 8.230 nan 0.000 0.461 55 D N -0.143 120.273 120.400 0.027 0.000 2.699 55 D HA -0.183 4.455 4.640 -0.004 0.000 0.239 55 D C -0.859 175.446 176.300 0.009 0.000 1.136 55 D CA 0.415 54.435 54.000 0.033 0.000 0.668 55 D CB -0.787 40.040 40.800 0.045 0.000 1.060 55 D HN -0.007 nan 8.370 nan 0.000 0.429 56 V N 0.128 120.029 119.914 -0.021 0.000 2.577 56 V HA 0.869 4.987 4.120 -0.004 0.000 0.303 56 V C 0.361 176.347 176.094 -0.181 0.000 1.042 56 V CA -0.371 61.874 62.300 -0.091 0.000 0.872 56 V CB 1.837 33.604 31.823 -0.094 0.000 0.998 56 V HN 0.434 nan 8.190 nan 0.000 0.423 57 A N 3.446 126.125 122.820 -0.236 0.000 2.350 57 A HA 0.895 5.213 4.320 -0.004 0.000 0.324 57 A C -0.968 176.323 177.584 -0.488 0.000 1.118 57 A CA -0.463 51.374 52.037 -0.333 0.000 0.783 57 A CB 0.835 19.665 19.000 -0.284 0.000 1.236 57 A HN 0.976 nan 8.150 nan 0.000 0.457 58 H N -0.463 118.482 119.070 -0.208 0.000 2.670 58 H HA 0.702 5.256 4.556 -0.004 0.000 0.361 58 H C -1.412 173.776 175.328 -0.234 0.000 1.169 58 H CA -0.055 55.987 56.048 -0.010 0.000 1.198 58 H CB 1.498 31.347 29.762 0.145 0.000 1.700 58 H HN 0.659 nan 8.280 nan 0.000 0.542 59 Y N -0.617 119.837 120.300 0.257 0.000 2.634 59 Y HA 0.575 5.122 4.550 -0.004 0.000 0.340 59 Y C 0.092 176.158 175.900 0.278 0.000 1.058 59 Y CA -1.335 56.847 58.100 0.137 0.000 1.081 59 Y CB 1.147 39.642 38.460 0.058 0.000 1.295 59 Y HN 0.752 nan 8.280 nan 0.000 0.487 60 A N 1.349 124.406 122.820 0.395 0.000 2.406 60 A HA 0.319 4.637 4.320 -0.004 0.000 0.243 60 A C -1.707 175.984 177.584 0.178 0.000 1.082 60 A CA -0.963 51.310 52.037 0.394 0.000 0.786 60 A CB -0.371 18.830 19.000 0.335 0.000 1.029 60 A HN 0.689 nan 8.150 nan 0.000 0.495 61 P HA -0.134 nan 4.420 nan 0.000 0.216 61 P C 0.083 177.115 177.300 -0.446 0.000 1.153 61 P CA 1.487 64.397 63.100 -0.316 0.000 0.858 61 P CB 0.020 31.360 31.700 -0.600 0.000 0.789 62 H N -1.611 117.530 119.070 0.120 0.000 2.355 62 H HA 0.310 4.864 4.556 -0.004 0.000 0.232 62 H C 0.680 176.053 175.328 0.076 0.000 1.422 62 H CA -0.201 55.898 56.048 0.084 0.000 1.261 62 H CB -0.083 29.724 29.762 0.076 0.000 1.595 62 H HN 0.160 nan 8.280 nan 0.000 0.529 63 L N 0.226 121.519 121.223 0.116 0.000 2.640 63 L HA 0.012 4.350 4.340 -0.004 0.000 0.230 63 L C 0.614 177.499 176.870 0.026 0.000 1.123 63 L CA 0.102 54.986 54.840 0.073 0.000 0.900 63 L CB 0.196 42.284 42.059 0.048 0.000 1.146 63 L HN 0.234 nan 8.230 nan 0.000 0.484 64 Q N -0.122 119.699 119.800 0.035 0.000 2.461 64 Q HA -0.266 4.072 4.340 -0.004 0.000 0.264 64 Q C 1.221 177.198 176.000 -0.039 0.000 1.085 64 Q CA 1.008 56.818 55.803 0.011 0.000 1.006 64 Q CB -2.468 26.283 28.738 0.021 0.000 1.437 64 Q HN 0.738 nan 8.270 nan 0.000 0.514 65 G N -0.086 108.660 108.800 -0.090 0.000 2.168 65 G HA2 -0.401 3.556 3.960 -0.004 0.000 0.257 65 G HA3 -0.401 3.556 3.960 -0.004 0.000 0.257 65 G C 0.794 175.609 174.900 -0.143 0.000 0.997 65 G CA 0.761 45.766 45.100 -0.158 0.000 0.708 65 G HN 0.504 nan 8.290 nan 0.000 0.520 66 R N -0.919 119.521 120.500 -0.100 0.000 2.313 66 R HA 0.290 4.628 4.340 -0.004 0.000 0.199 66 R C 0.549 176.788 176.300 -0.101 0.000 0.958 66 R CA 0.530 56.582 56.100 -0.080 0.000 1.047 66 R CB 0.528 30.803 30.300 -0.042 0.000 0.955 66 R HN 0.356 nan 8.270 nan 0.000 0.481 67 V N 0.494 120.323 119.914 -0.141 0.000 2.581 67 V HA 0.340 4.458 4.120 -0.004 0.000 0.303 67 V C -0.074 175.925 176.094 -0.158 0.000 1.041 67 V CA -0.572 61.660 62.300 -0.113 0.000 0.907 67 V CB 2.139 33.959 31.823 -0.005 0.000 0.994 67 V HN -0.037 nan 8.190 nan 0.000 0.442 68 T N 5.255 119.797 114.554 -0.021 0.000 3.031 68 T HA 0.568 4.915 4.350 -0.004 0.000 0.305 68 T C -0.588 174.188 174.700 0.127 0.000 0.985 68 T CA -0.163 61.983 62.100 0.077 0.000 1.008 68 T CB 0.891 69.748 68.868 -0.018 0.000 1.005 68 T HN 0.390 nan 8.240 nan 0.000 0.444 69 I N 4.020 124.753 120.570 0.272 0.000 2.359 69 I HA 0.522 4.690 4.170 -0.004 0.000 0.294 69 I C 0.648 176.846 176.117 0.134 0.000 0.987 69 I CA -0.491 60.868 61.300 0.099 0.000 1.225 69 I CB 1.602 39.600 38.000 -0.002 0.000 1.366 69 I HN 0.664 nan 8.210 nan 0.000 0.466 70 T N 2.384 117.043 114.554 0.174 0.000 2.901 70 T HA 0.879 5.227 4.350 -0.004 0.000 0.293 70 T C -0.788 174.082 174.700 0.283 0.000 1.084 70 T CA -0.995 61.225 62.100 0.199 0.000 1.008 70 T CB 2.270 71.234 68.868 0.159 0.000 1.170 70 T HN 0.671 nan 8.240 nan 0.000 0.509 71 A N 0.981 123.957 122.820 0.259 0.000 2.408 71 A HA 0.649 4.966 4.320 -0.004 0.000 0.295 71 A C -1.448 176.317 177.584 0.301 0.000 1.040 71 A CA -0.696 51.516 52.037 0.292 0.000 0.707 71 A CB 1.582 20.721 19.000 0.233 0.000 1.235 71 A HN 0.820 nan 8.150 nan 0.000 0.418 72 D N 2.268 122.847 120.400 0.299 0.000 2.473 72 D HA 0.260 4.898 4.640 -0.004 0.000 0.226 72 D C 0.393 176.725 176.300 0.053 0.000 1.089 72 D CA -0.227 53.886 54.000 0.187 0.000 0.883 72 D CB 0.802 41.748 40.800 0.243 0.000 1.029 72 D HN 0.457 nan 8.370 nan 0.000 0.517 73 K N 1.258 121.747 120.400 0.148 0.000 2.643 73 K HA -0.030 4.288 4.320 -0.004 0.000 0.193 73 K C 1.406 178.000 176.600 -0.009 0.000 1.027 73 K CA 0.387 56.759 56.287 0.141 0.000 1.033 73 K CB 0.118 32.755 32.500 0.229 0.000 0.827 73 K HN 0.324 nan 8.250 nan 0.000 0.500 74 S N -0.865 114.803 115.700 -0.054 0.000 2.545 74 S HA -0.060 4.407 4.470 -0.004 0.000 0.232 74 S C 1.839 176.372 174.600 -0.112 0.000 1.070 74 S CA 0.459 58.627 58.200 -0.054 0.000 0.923 74 S CB 0.049 63.238 63.200 -0.018 0.000 0.806 74 S HN 0.237 nan 8.310 nan 0.000 0.506 75 T N -1.602 112.857 114.554 -0.159 0.000 3.092 75 T HA 0.353 4.701 4.350 -0.004 0.000 0.258 75 T C 0.563 175.035 174.700 -0.379 0.000 1.031 75 T CA 0.470 62.457 62.100 -0.188 0.000 0.925 75 T CB -0.158 68.652 68.868 -0.097 0.000 1.036 75 T HN 0.409 nan 8.240 nan 0.000 0.544 76 S N 1.024 116.326 115.700 -0.663 0.000 3.631 76 S HA -0.144 4.324 4.470 -0.004 0.000 0.366 76 S C 0.023 173.941 174.600 -1.137 0.000 0.993 76 S CA 0.853 58.233 58.200 -1.367 0.000 1.167 76 S CB -1.748 61.026 63.200 -0.710 0.000 0.909 76 S HN 0.841 nan 8.310 nan 0.000 0.478 77 T N 1.201 115.243 114.554 -0.854 0.000 2.908 77 T HA 0.670 5.018 4.350 -0.004 0.000 0.290 77 T C -0.371 174.056 174.700 -0.455 0.000 1.034 77 T CA -0.565 61.193 62.100 -0.571 0.000 1.010 77 T CB 1.963 70.514 68.868 -0.527 0.000 1.068 77 T HN 0.148 nan 8.240 nan 0.000 0.481 78 V N 2.427 122.035 119.914 -0.510 0.000 2.628 78 V HA 0.618 4.735 4.120 -0.004 0.000 0.306 78 V C -1.416 174.496 176.094 -0.303 0.000 1.045 78 V CA -0.763 61.377 62.300 -0.265 0.000 0.905 78 V CB 1.462 33.137 31.823 -0.247 0.000 0.997 78 V HN 0.829 nan 8.190 nan 0.000 0.436 79 Y N 3.578 124.009 120.300 0.218 0.000 2.570 79 Y HA 0.723 5.271 4.550 -0.005 0.000 0.345 79 Y C -0.331 175.488 175.900 -0.135 0.000 1.014 79 Y CA -1.130 57.021 58.100 0.085 0.000 1.063 79 Y CB 1.952 40.405 38.460 -0.011 0.000 1.272 79 Y HN 0.360 nan 8.280 nan 0.000 0.477 80 L N 2.814 123.816 121.223 -0.368 0.000 2.504 80 L HA 0.454 4.792 4.340 -0.004 0.000 0.265 80 L C -1.182 175.392 176.870 -0.494 0.000 0.975 80 L CA -0.236 54.103 54.840 -0.833 0.000 0.864 80 L CB 1.428 42.185 42.059 -2.170 0.000 1.212 80 L HN 0.935 nan 8.230 nan 0.000 0.416 81 E N 4.892 124.919 120.200 -0.289 0.000 2.227 81 E HA 0.803 5.151 4.350 -0.004 0.000 0.268 81 E C -1.654 174.817 176.600 -0.215 0.000 0.990 81 E CA -0.615 55.654 56.400 -0.218 0.000 0.856 81 E CB 1.917 31.533 29.700 -0.140 0.000 1.159 81 E HN 0.700 nan 8.360 nan 0.000 0.401 82 L N 2.037 123.255 121.223 -0.009 0.000 2.612 82 L HA 0.512 4.850 4.340 -0.004 0.000 0.256 82 L C -0.839 176.045 176.870 0.023 0.000 0.949 82 L CA -0.760 54.085 54.840 0.008 0.000 0.867 82 L CB 2.289 44.352 42.059 0.007 0.000 1.417 82 L HN 0.555 nan 8.230 nan 0.000 0.414 83 R N -0.264 120.260 120.500 0.041 0.000 2.888 83 R HA 0.513 4.850 4.340 -0.004 0.000 0.266 83 R C 0.547 176.883 176.300 0.060 0.000 1.020 83 R CA -0.667 55.459 56.100 0.042 0.000 0.963 83 R CB 1.958 32.282 30.300 0.041 0.000 1.197 83 R HN 0.574 nan 8.270 nan 0.000 0.481 84 S N 0.926 116.658 115.700 0.053 0.000 2.400 84 S HA -0.183 4.284 4.470 -0.004 0.000 0.232 84 S C 1.213 175.859 174.600 0.078 0.000 1.025 84 S CA 1.859 60.098 58.200 0.066 0.000 0.993 84 S CB -0.225 63.001 63.200 0.043 0.000 0.808 84 S HN 0.827 nan 8.310 nan 0.000 0.478 85 D N 0.980 121.421 120.400 0.067 0.000 2.378 85 D HA -0.094 4.544 4.640 -0.004 0.000 0.227 85 D C 0.588 176.946 176.300 0.097 0.000 1.012 85 D CA 0.536 54.580 54.000 0.073 0.000 0.905 85 D CB -0.300 40.536 40.800 0.059 0.000 0.895 85 D HN 0.294 nan 8.370 nan 0.000 0.532 86 D N 0.108 120.578 120.400 0.117 0.000 2.360 86 D HA -0.012 4.625 4.640 -0.004 0.000 0.210 86 D C -0.008 176.422 176.300 0.217 0.000 1.047 86 D CA 0.217 54.323 54.000 0.176 0.000 0.854 86 D CB 0.395 41.290 40.800 0.158 0.000 0.936 86 D HN 0.112 nan 8.370 nan 0.000 0.514 87 T N 1.830 116.479 114.554 0.158 0.000 2.792 87 T HA 0.352 4.699 4.350 -0.004 0.000 0.286 87 T C 0.250 175.014 174.700 0.106 0.000 0.970 87 T CA 0.143 62.336 62.100 0.155 0.000 1.187 87 T CB 0.761 69.716 68.868 0.144 0.000 0.915 87 T HN 0.175 nan 8.240 nan 0.000 0.529 88 A N 3.226 126.098 122.820 0.087 0.000 2.415 88 A HA 0.579 4.897 4.320 -0.004 0.000 0.294 88 A C -1.291 176.207 177.584 -0.143 0.000 1.019 88 A CA -0.854 51.134 52.037 -0.081 0.000 0.603 88 A CB 0.665 19.517 19.000 -0.246 0.000 1.382 88 A HN 0.557 nan 8.150 nan 0.000 0.483 89 V N 0.656 120.426 119.914 -0.240 0.000 2.472 89 V HA 0.530 4.648 4.120 -0.004 0.000 0.290 89 V C -1.139 174.702 176.094 -0.423 0.000 1.037 89 V CA -0.174 61.984 62.300 -0.236 0.000 0.908 89 V CB 0.999 32.667 31.823 -0.258 0.000 0.985 89 V HN 0.672 nan 8.190 nan 0.000 0.454 90 Y N 3.808 124.042 120.300 -0.109 0.000 2.331 90 Y HA 0.619 5.167 4.550 -0.003 0.000 0.338 90 Y C -0.261 175.660 175.900 0.035 0.000 0.992 90 Y CA -0.457 57.692 58.100 0.082 0.000 1.121 90 Y CB 1.439 40.006 38.460 0.179 0.000 1.184 90 Y HN 0.484 nan 8.280 nan 0.000 0.469 91 F N 1.912 122.108 119.950 0.409 0.000 2.458 91 F HA 0.523 5.049 4.527 -0.003 0.000 0.330 91 F C -0.051 175.736 175.800 -0.022 0.000 1.082 91 F CA -1.037 57.124 58.000 0.268 0.000 0.995 91 F CB 1.263 40.489 39.000 0.376 0.000 1.170 91 F HN 0.420 nan 8.300 nan 0.000 0.478 92 c N 3.404 121.937 118.600 -0.112 0.000 2.322 92 c HA 0.944 5.512 4.570 -0.004 0.000 0.324 92 c C -0.413 173.407 174.090 -0.451 0.000 1.284 92 c CA -0.197 55.636 56.329 -0.826 0.000 1.606 92 c CB -0.907 41.061 42.510 -0.904 0.000 2.251 92 c HN 0.936 nan 8.230 nan 0.000 0.502 93 A N 4.296 126.756 122.820 -0.600 0.000 2.515 93 A HA 1.032 5.350 4.320 -0.004 0.000 0.296 93 A C -0.252 177.067 177.584 -0.441 0.000 1.094 93 A CA 0.086 51.717 52.037 -0.678 0.000 0.718 93 A CB 1.598 19.748 19.000 -1.416 0.000 1.307 93 A HN 1.817 nan 8.150 nan 0.000 0.408 94 G N -1.492 107.069 108.800 -0.398 0.000 2.645 94 G HA2 0.739 4.696 3.960 -0.004 0.000 0.292 94 G HA3 0.739 4.696 3.960 -0.004 0.000 0.292 94 G C -1.745 173.023 174.900 -0.220 0.000 1.415 94 G CA -0.028 44.791 45.100 -0.468 0.000 0.785 94 G HN 1.954 nan 8.290 nan 0.000 0.483 95 V N -0.732 119.093 119.914 -0.150 0.000 3.098 95 V HA 0.539 4.657 4.120 -0.004 0.000 0.294 95 V C -1.796 174.176 176.094 -0.203 0.000 1.351 95 V CA -1.004 61.282 62.300 -0.024 0.000 0.999 95 V CB 1.768 33.521 31.823 -0.117 0.000 1.104 95 V HN 1.095 nan 8.190 nan 0.000 0.438 96 Y N 4.240 124.201 120.300 -0.565 0.000 2.526 96 Y HA 0.339 4.887 4.550 -0.004 0.000 0.330 96 Y C 1.200 176.803 175.900 -0.496 0.000 1.156 96 Y CA 0.449 57.930 58.100 -1.031 0.000 1.419 96 Y CB 1.133 39.163 38.460 -0.717 0.000 1.250 96 Y HN 0.760 nan 8.280 nan 0.000 0.540 97 E N 3.987 123.661 120.200 -0.877 0.000 2.489 97 E HA 0.282 4.630 4.350 -0.004 0.000 0.204 97 E C 0.855 177.007 176.600 -0.747 0.000 1.006 97 E CA 0.655 56.690 56.400 -0.608 0.000 0.936 97 E CB 0.421 29.893 29.700 -0.380 0.000 1.002 97 E HN 0.946 nan 8.360 nan 0.000 0.488 98 G N 1.604 109.554 108.800 -1.418 0.000 2.373 98 G HA2 -0.179 3.779 3.960 -0.004 0.000 0.634 98 G HA3 -0.179 3.779 3.960 -0.004 0.000 0.634 98 G C -0.564 174.033 174.900 -0.505 0.000 1.267 98 G CA -0.729 43.808 45.100 -0.939 0.000 1.008 98 G HN 0.065 nan 8.290 nan 0.000 0.497 99 E N 0.135 120.232 120.200 -0.172 0.000 2.352 99 E HA 0.148 4.496 4.350 -0.004 0.000 0.197 99 E C 0.325 176.889 176.600 -0.061 0.000 1.224 99 E CA 0.119 56.496 56.400 -0.037 0.000 1.118 99 E CB -0.303 29.405 29.700 0.014 0.000 1.198 99 E HN 0.336 nan 8.360 nan 0.000 0.454 100 L N 1.220 122.452 121.223 0.016 0.000 2.259 100 L HA 0.226 4.564 4.340 -0.004 0.000 0.288 100 L C 1.133 178.044 176.870 0.069 0.000 1.051 100 L CA -0.521 54.252 54.840 -0.113 0.000 0.824 100 L CB 0.947 42.751 42.059 -0.425 0.000 1.206 100 L HN -0.081 nan 8.230 nan 0.000 0.429 101 K N 1.727 122.078 120.400 -0.082 0.000 2.099 101 K HA 0.089 4.407 4.320 -0.004 0.000 0.203 101 K C 0.618 177.119 176.600 -0.165 0.000 1.047 101 K CA 1.149 57.343 56.287 -0.154 0.000 0.963 101 K CB 0.350 32.625 32.500 -0.375 0.000 0.759 101 K HN 0.421 nan 8.250 nan 0.000 0.451 102 H N -1.061 118.066 119.070 0.096 0.000 2.458 102 H HA 0.231 4.785 4.556 -0.004 0.000 0.330 102 H C -0.788 174.547 175.328 0.011 0.000 1.111 102 H CA -0.503 55.620 56.048 0.124 0.000 1.245 102 H CB 0.553 30.349 29.762 0.055 0.000 1.456 102 H HN 0.100 nan 8.280 nan 0.000 0.488 103 W N 0.359 121.717 121.300 0.096 0.000 2.950 103 W HA 0.499 5.156 4.660 -0.004 0.000 0.340 103 W C 0.584 177.158 176.519 0.093 0.000 1.139 103 W CA -0.765 56.610 57.345 0.050 0.000 1.188 103 W CB 1.320 30.761 29.460 -0.031 0.000 1.426 103 W HN 0.701 nan 8.180 nan 0.000 0.531 104 G N 0.819 109.822 108.800 0.338 0.000 2.557 104 G HA2 0.302 4.259 3.960 -0.004 0.000 0.292 104 G HA3 0.302 4.259 3.960 -0.004 0.000 0.292 104 G C 0.437 175.562 174.900 0.376 0.000 1.237 104 G CA -0.417 44.837 45.100 0.258 0.000 0.978 104 G HN 0.489 nan 8.290 nan 0.000 0.498 105 Q N -0.247 119.711 119.800 0.262 0.000 2.444 105 Q HA 0.237 4.575 4.340 -0.004 0.000 0.206 105 Q C 0.799 176.952 176.000 0.255 0.000 0.948 105 Q CA 0.754 56.714 55.803 0.262 0.000 0.946 105 Q CB -0.373 28.453 28.738 0.146 0.000 1.027 105 Q HN 1.735 nan 8.270 nan 0.000 0.513 106 G N 0.681 109.591 108.800 0.183 0.000 2.764 106 G HA2 -0.168 3.790 3.960 -0.004 0.000 0.686 106 G HA3 -0.168 3.790 3.960 -0.004 0.000 0.686 106 G C -0.833 173.982 174.900 -0.141 0.000 1.258 106 G CA -0.123 44.791 45.100 -0.311 0.000 0.846 106 G HN 0.243 nan 8.290 nan 0.000 0.596 107 T N 2.514 117.014 114.554 -0.090 0.000 2.792 107 T HA 0.543 4.891 4.350 -0.004 0.000 0.280 107 T C 0.197 174.921 174.700 0.040 0.000 0.990 107 T CA -0.427 61.690 62.100 0.028 0.000 0.960 107 T CB 1.680 70.622 68.868 0.123 0.000 0.939 107 T HN 1.093 nan 8.240 nan 0.000 0.439 108 L N 4.785 126.022 121.223 0.022 0.000 2.326 108 L HA 0.692 5.030 4.340 -0.004 0.000 0.278 108 L C -0.973 175.955 176.870 0.097 0.000 1.092 108 L CA -0.079 54.785 54.840 0.041 0.000 0.810 108 L CB 0.810 42.869 42.059 0.000 0.000 1.153 108 L HN 0.440 nan 8.230 nan 0.000 0.439 109 V N 4.139 124.150 119.914 0.162 0.000 2.419 109 V HA 0.381 4.499 4.120 -0.004 0.000 0.287 109 V C -0.250 175.937 176.094 0.155 0.000 1.017 109 V CA -0.483 61.916 62.300 0.164 0.000 0.844 109 V CB 1.527 33.487 31.823 0.230 0.000 1.011 109 V HN 0.868 nan 8.190 nan 0.000 0.429 110 T N 4.639 119.260 114.554 0.111 0.000 2.749 110 T HA 0.536 4.883 4.350 -0.004 0.000 0.287 110 T C -0.181 174.623 174.700 0.173 0.000 0.970 110 T CA -0.302 61.881 62.100 0.139 0.000 0.980 110 T CB 1.455 70.376 68.868 0.087 0.000 0.924 110 T HN 0.321 nan 8.240 nan 0.000 0.456 111 V N 3.400 123.423 119.914 0.181 0.000 2.370 111 V HA 0.780 4.898 4.120 -0.004 0.000 0.283 111 V C 0.121 176.322 176.094 0.179 0.000 1.023 111 V CA -0.359 62.034 62.300 0.155 0.000 0.857 111 V CB 1.371 33.261 31.823 0.113 0.000 0.985 111 V HN 0.931 nan 8.190 nan 0.000 0.443 112 S N 2.529 118.334 115.700 0.175 0.000 2.611 112 S HA 0.424 4.892 4.470 -0.004 0.000 0.268 112 S C 0.717 175.309 174.600 -0.014 0.000 1.156 112 S CA 0.206 58.464 58.200 0.098 0.000 0.817 112 S CB 2.065 65.389 63.200 0.207 0.000 1.122 112 S HN 0.919 nan 8.310 nan 0.000 0.466 113 S N 1.398 117.030 115.700 -0.114 0.000 2.492 113 S HA 0.477 4.944 4.470 -0.004 0.000 0.218 113 S C 0.955 175.416 174.600 -0.232 0.000 1.016 113 S CA 0.435 58.560 58.200 -0.124 0.000 0.916 113 S CB -0.367 62.776 63.200 -0.096 0.000 0.791 113 S HN 1.227 nan 8.310 nan 0.000 0.513 114 A N 1.859 124.402 122.820 -0.461 0.000 2.507 114 A HA 0.550 4.867 4.320 -0.004 0.000 0.235 114 A C 0.446 177.702 177.584 -0.547 0.000 1.070 114 A CA -0.146 51.505 52.037 -0.643 0.000 0.768 114 A CB 0.019 18.326 19.000 -1.156 0.000 1.011 114 A HN 0.429 nan 8.150 nan 0.000 0.502 115 S N -0.198 115.339 115.700 -0.272 0.000 2.651 115 S HA 0.467 4.935 4.470 -0.004 0.000 0.291 115 S C 0.303 174.990 174.600 0.144 0.000 1.141 115 S CA -0.494 57.685 58.200 -0.035 0.000 1.027 115 S CB 1.224 64.422 63.200 -0.003 0.000 1.043 115 S HN 0.772 nan 8.310 nan 0.000 0.530 116 T N 2.990 117.708 114.554 0.273 0.000 2.908 116 T HA 0.149 4.497 4.350 -0.004 0.000 0.301 116 T C 0.022 174.895 174.700 0.288 0.000 1.019 116 T CA 0.566 62.886 62.100 0.368 0.000 1.152 116 T CB -0.122 68.871 68.868 0.209 0.000 0.966 116 T HN 0.457 nan 8.240 nan 0.000 0.540 117 K N 1.648 122.281 120.400 0.389 0.000 2.525 117 K HA 0.551 4.869 4.320 -0.004 0.000 0.254 117 K C -0.055 176.765 176.600 0.367 0.000 0.934 117 K CA -0.771 55.693 56.287 0.294 0.000 0.802 117 K CB 1.696 34.331 32.500 0.225 0.000 1.295 117 K HN 0.719 nan 8.250 nan 0.000 0.433 118 G N 3.282 112.239 108.800 0.262 0.000 2.476 118 G HA2 0.374 4.332 3.960 -0.004 0.000 0.269 118 G HA3 0.374 4.332 3.960 -0.004 0.000 0.269 118 G C -2.445 172.503 174.900 0.079 0.000 1.195 118 G CA -1.096 44.142 45.100 0.229 0.000 0.843 118 G HN 0.432 nan 8.290 nan 0.000 0.545 119 P HA 0.221 nan 4.420 nan 0.000 0.276 119 P C -0.496 176.726 177.300 -0.129 0.000 1.244 119 P CA -0.349 62.704 63.100 -0.078 0.000 0.801 119 P CB 1.461 32.998 31.700 -0.271 0.000 1.006 120 S N 0.715 116.296 115.700 -0.199 0.000 2.438 120 S HA 0.321 4.789 4.470 -0.004 0.000 0.316 120 S C -0.061 174.094 174.600 -0.743 0.000 1.084 120 S CA -0.575 57.368 58.200 -0.429 0.000 1.107 120 S CB 0.380 63.331 63.200 -0.415 0.000 0.981 120 S HN 0.169 nan 8.310 nan 0.000 0.466 121 V N 5.413 124.966 119.914 -0.601 0.000 2.370 121 V HA 0.511 4.629 4.120 -0.004 0.000 0.279 121 V C -0.831 174.987 176.094 -0.460 0.000 1.029 121 V CA -0.476 61.543 62.300 -0.469 0.000 0.870 121 V CB 0.186 31.867 31.823 -0.238 0.000 0.984 121 V HN 0.668 nan 8.190 nan 0.000 0.451 122 F N 6.151 126.122 119.950 0.034 0.000 2.522 122 F HA 0.658 5.183 4.527 -0.003 0.000 0.324 122 F C -2.122 173.714 175.800 0.060 0.000 1.077 122 F CA -3.071 54.954 58.000 0.042 0.000 0.944 122 F CB 1.824 40.850 39.000 0.044 0.000 1.175 122 F HN 0.281 nan 8.300 nan 0.000 0.468 123 P HA 0.308 nan 4.420 nan 0.000 0.282 123 P C -0.951 176.458 177.300 0.182 0.000 1.249 123 P CA -0.278 62.940 63.100 0.196 0.000 0.806 123 P CB 1.696 33.493 31.700 0.162 0.000 0.984 124 L N 1.974 123.305 121.223 0.180 0.000 2.371 124 L HA 0.417 4.755 4.340 -0.004 0.000 0.262 124 L C 0.778 177.715 176.870 0.112 0.000 1.054 124 L CA -0.833 54.089 54.840 0.138 0.000 0.924 124 L CB 0.671 42.817 42.059 0.144 0.000 1.295 124 L HN 0.390 nan 8.230 nan 0.000 0.441 125 A N 3.904 126.780 122.820 0.093 0.000 2.477 125 A HA 0.546 4.864 4.320 -0.004 0.000 0.246 125 A C -2.145 175.469 177.584 0.050 0.000 1.078 125 A CA -0.743 51.339 52.037 0.075 0.000 0.770 125 A CB -0.339 18.701 19.000 0.066 0.000 1.011 125 A HN 0.378 nan 8.150 nan 0.000 0.494 126 P HA 0.603 nan 4.420 nan 0.000 0.276 126 P C -0.135 177.177 177.300 0.018 0.000 1.244 126 P CA 0.038 63.149 63.100 0.018 0.000 0.801 126 P CB 1.028 32.730 31.700 0.003 0.000 1.006 135 T N 1.363 115.905 114.554 -0.020 0.000 2.795 135 T HA 0.719 5.067 4.350 -0.004 0.000 0.282 135 T C 0.016 174.691 174.700 -0.041 0.000 0.980 135 T CA 0.308 62.386 62.100 -0.036 0.000 1.012 135 T CB 1.678 70.525 68.868 -0.034 0.000 0.936 135 T HN 0.787 nan 8.240 nan 0.000 0.457 136 A N 2.321 125.101 122.820 -0.066 0.000 2.371 136 A HA 0.849 5.166 4.320 -0.004 0.000 0.311 136 A C -0.383 177.132 177.584 -0.115 0.000 1.068 136 A CA -0.881 51.114 52.037 -0.069 0.000 0.744 136 A CB 1.182 20.148 19.000 -0.056 0.000 1.239 136 A HN 0.963 nan 8.150 nan 0.000 0.435 137 A N 2.106 124.873 122.820 -0.088 0.000 2.260 137 A HA 0.686 5.003 4.320 -0.004 0.000 0.314 137 A C -0.822 176.698 177.584 -0.107 0.000 1.257 137 A CA -0.230 51.743 52.037 -0.107 0.000 0.871 137 A CB 0.026 18.999 19.000 -0.046 0.000 1.166 137 A HN 0.705 nan 8.150 nan 0.000 0.522 138 L N 1.793 122.898 121.223 -0.196 0.000 2.322 138 L HA 0.926 5.264 4.340 -0.004 0.000 0.269 138 L C 0.773 177.582 176.870 -0.101 0.000 1.012 138 L CA 0.192 54.948 54.840 -0.141 0.000 0.815 138 L CB 2.000 43.917 42.059 -0.236 0.000 1.295 138 L HN 0.917 nan 8.230 nan 0.000 0.438 139 G N -0.749 108.130 108.800 0.131 0.000 2.600 139 G HA2 0.597 4.555 3.960 -0.004 0.000 0.293 139 G HA3 0.597 4.555 3.960 -0.004 0.000 0.293 139 G C -2.156 173.000 174.900 0.426 0.000 1.408 139 G CA -0.397 44.883 45.100 0.300 0.000 0.782 139 G HN 0.603 nan 8.290 nan 0.000 0.482 140 c N -0.214 118.619 118.600 0.388 0.000 2.642 140 c HA 0.562 5.130 4.570 -0.004 0.000 0.344 140 c C -0.686 173.517 174.090 0.188 0.000 1.110 140 c CA -0.632 55.839 56.329 0.237 0.000 1.298 140 c CB 0.668 43.242 42.510 0.108 0.000 1.827 140 c HN 0.794 nan 8.230 nan 0.000 0.467 141 L N 5.210 126.535 121.223 0.169 0.000 2.260 141 L HA 0.657 4.995 4.340 -0.004 0.000 0.289 141 L C -0.490 176.416 176.870 0.060 0.000 1.057 141 L CA 0.302 55.243 54.840 0.167 0.000 0.811 141 L CB 0.971 43.190 42.059 0.267 0.000 1.184 141 L HN 0.504 nan 8.230 nan 0.000 0.429 142 V N 6.614 126.564 119.914 0.059 0.000 2.275 142 V HA 0.440 4.557 4.120 -0.004 0.000 0.272 142 V C 0.046 176.212 176.094 0.120 0.000 1.028 142 V CA -0.612 61.678 62.300 -0.017 0.000 0.810 142 V CB 0.462 32.245 31.823 -0.066 0.000 1.043 142 V HN 0.862 nan 8.190 nan 0.000 0.453 143 K N 1.806 122.254 120.400 0.081 0.000 2.378 143 K HA 0.664 4.982 4.320 -0.004 0.000 0.244 143 K C -0.910 175.793 176.600 0.172 0.000 1.039 143 K CA -0.876 55.521 56.287 0.184 0.000 0.863 143 K CB 1.661 34.264 32.500 0.173 0.000 1.326 143 K HN 0.247 nan 8.250 nan 0.000 0.460 144 D N 0.706 121.191 120.400 0.141 0.000 2.956 144 D HA -0.190 4.448 4.640 -0.004 0.000 0.240 144 D C -1.256 175.145 176.300 0.168 0.000 1.141 144 D CA 1.413 55.474 54.000 0.103 0.000 0.820 144 D CB -1.386 39.473 40.800 0.099 0.000 0.988 144 D HN 0.593 nan 8.370 nan 0.000 0.417 145 Y N -1.340 119.006 120.300 0.076 0.000 2.581 145 Y HA 0.800 5.347 4.550 -0.004 0.000 0.345 145 Y C -1.397 174.666 175.900 0.272 0.000 1.036 145 Y CA -1.767 56.357 58.100 0.041 0.000 1.042 145 Y CB 1.699 40.008 38.460 -0.251 0.000 1.289 145 Y HN -0.019 nan 8.280 nan 0.000 0.471 146 F N 4.060 124.195 119.950 0.309 0.000 2.654 146 F HA 0.679 5.203 4.527 -0.005 0.000 0.314 146 F C -3.014 173.056 175.800 0.451 0.000 1.116 146 F CA -1.768 56.431 58.000 0.333 0.000 1.017 146 F CB 2.468 41.584 39.000 0.193 0.000 1.285 146 F HN 0.468 nan 8.300 nan 0.000 0.448 147 P HA 0.301 nan 4.420 nan 0.000 0.348 147 P C -1.223 175.976 177.300 -0.168 0.000 1.286 147 P CA -0.107 62.450 63.100 -0.905 0.000 0.781 147 P CB 1.088 32.048 31.700 -1.233 0.000 1.688 148 E N 0.215 120.167 120.200 -0.412 0.000 2.319 148 E HA 0.403 4.751 4.350 -0.004 0.000 0.268 148 E C -1.918 174.618 176.600 -0.106 0.000 1.050 148 E CA -1.972 54.270 56.400 -0.264 0.000 0.878 148 E CB 0.034 29.413 29.700 -0.536 0.000 1.066 148 E HN 0.278 nan 8.360 nan 0.000 0.406 149 P HA 0.424 nan 4.420 nan 0.000 0.307 149 P C -1.387 175.953 177.300 0.067 0.000 1.307 149 P CA -0.656 62.449 63.100 0.008 0.000 0.814 149 P CB 1.383 33.068 31.700 -0.025 0.000 1.311 150 V N -1.030 118.855 119.914 -0.048 0.000 2.808 150 V HA 0.445 4.562 4.120 -0.004 0.000 0.308 150 V C -0.820 175.202 176.094 -0.121 0.000 1.099 150 V CA -0.250 61.943 62.300 -0.179 0.000 0.920 150 V CB 2.209 33.638 31.823 -0.655 0.000 1.014 150 V HN 0.657 nan 8.190 nan 0.000 0.425 151 T N 5.215 119.707 114.554 -0.103 0.000 2.859 151 T HA 0.765 5.113 4.350 -0.004 0.000 0.281 151 T C -0.877 173.762 174.700 -0.103 0.000 1.005 151 T CA -0.380 61.674 62.100 -0.076 0.000 1.025 151 T CB 1.614 70.449 68.868 -0.055 0.000 0.977 151 T HN 0.578 nan 8.240 nan 0.000 0.458 152 V N 2.542 122.408 119.914 -0.079 0.000 2.760 152 V HA 0.826 4.944 4.120 -0.004 0.000 0.309 152 V C -0.302 175.738 176.094 -0.089 0.000 1.077 152 V CA -0.832 61.397 62.300 -0.118 0.000 0.910 152 V CB 1.992 33.769 31.823 -0.076 0.000 1.008 152 V HN 1.093 nan 8.190 nan 0.000 0.424 153 S N 2.137 117.721 115.700 -0.193 0.000 2.671 153 S HA 0.840 5.308 4.470 -0.004 0.000 0.277 153 S C -2.112 172.295 174.600 -0.322 0.000 1.165 153 S CA -0.820 57.324 58.200 -0.094 0.000 0.822 153 S CB 1.965 65.138 63.200 -0.044 0.000 1.150 153 S HN 0.529 nan 8.310 nan 0.000 0.479 154 W N 0.853 122.157 121.300 0.007 0.000 2.739 154 W HA 0.573 5.232 4.660 -0.003 0.000 0.331 154 W C -0.423 176.121 176.519 0.041 0.000 1.049 154 W CA -0.192 57.172 57.345 0.033 0.000 1.234 154 W CB 0.975 30.457 29.460 0.038 0.000 1.404 154 W HN 0.847 nan 8.180 nan 0.000 0.477 155 N N 1.953 120.766 118.700 0.188 0.000 2.688 155 N HA -0.233 4.505 4.740 -0.004 0.000 0.258 155 N C 0.223 175.772 175.510 0.065 0.000 1.016 155 N CA 1.523 54.647 53.050 0.123 0.000 0.747 155 N CB -1.674 36.916 38.487 0.170 0.000 0.895 155 N HN 0.540 nan 8.380 nan 0.000 0.543 156 S N -2.224 113.486 115.700 0.016 0.000 3.419 156 S HA -0.165 4.303 4.470 -0.004 0.000 0.350 156 S C 1.377 175.986 174.600 0.016 0.000 1.128 156 S CA 2.009 60.208 58.200 -0.002 0.000 0.999 156 S CB -1.454 61.743 63.200 -0.004 0.000 0.923 156 S HN 1.686 nan 8.310 nan 0.000 0.522 157 G N -1.067 107.758 108.800 0.042 0.000 2.176 157 G HA2 -0.099 3.859 3.960 -0.004 0.000 0.232 157 G HA3 -0.099 3.859 3.960 -0.004 0.000 0.232 157 G C 0.796 175.733 174.900 0.061 0.000 0.986 157 G CA 0.902 46.032 45.100 0.050 0.000 0.643 157 G HN 1.473 nan 8.290 nan 0.000 0.522 158 A N -0.524 122.340 122.820 0.073 0.000 1.854 158 A HA 0.536 4.854 4.320 -0.004 0.000 0.214 158 A C 1.364 178.998 177.584 0.084 0.000 1.192 158 A CA 1.637 53.714 52.037 0.067 0.000 0.611 158 A CB -0.120 18.918 19.000 0.064 0.000 0.832 158 A HN 1.372 nan 8.150 nan 0.000 0.442 159 L N 1.555 122.858 121.223 0.134 0.000 2.325 159 L HA 0.364 4.701 4.340 -0.004 0.000 0.284 159 L C 1.007 177.940 176.870 0.105 0.000 1.089 159 L CA 1.353 56.271 54.840 0.131 0.000 0.836 159 L CB 0.795 42.982 42.059 0.214 0.000 1.184 159 L HN 0.400 nan 8.230 nan 0.000 0.444 160 T N -1.126 113.449 114.554 0.035 0.000 3.010 160 T HA 0.234 4.582 4.350 -0.004 0.000 0.253 160 T C 0.756 175.422 174.700 -0.058 0.000 0.939 160 T CA 0.074 62.179 62.100 0.009 0.000 0.910 160 T CB -0.116 68.760 68.868 0.014 0.000 1.226 160 T HN 0.434 nan 8.240 nan 0.000 0.508 161 S N 1.113 116.773 115.700 -0.066 0.000 2.548 161 S HA 0.507 4.974 4.470 -0.004 0.000 0.277 161 S C 1.481 175.976 174.600 -0.176 0.000 1.315 161 S CA 0.427 58.567 58.200 -0.100 0.000 1.050 161 S CB 0.475 63.635 63.200 -0.067 0.000 0.918 161 S HN 1.122 nan 8.310 nan 0.000 0.497 162 G N 1.262 109.923 108.800 -0.232 0.000 2.184 162 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.264 162 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.264 162 G C 0.233 174.811 174.900 -0.536 0.000 0.975 162 G CA 0.263 45.157 45.100 -0.342 0.000 0.642 162 G HN 1.396 nan 8.290 nan 0.000 0.536 163 V N -1.598 118.030 119.914 -0.476 0.000 2.546 163 V HA 0.803 4.921 4.120 -0.004 0.000 0.284 163 V C -0.042 175.737 176.094 -0.524 0.000 1.050 163 V CA -1.103 60.927 62.300 -0.450 0.000 0.981 163 V CB 1.407 33.096 31.823 -0.223 0.000 0.990 163 V HN 0.302 nan 8.190 nan 0.000 0.474 164 H N 2.615 121.589 119.070 -0.160 0.000 2.800 164 H HA 0.479 5.033 4.556 -0.004 0.000 0.322 164 H C -0.587 174.555 175.328 -0.311 0.000 0.979 164 H CA -0.432 55.431 56.048 -0.309 0.000 1.277 164 H CB 1.869 31.347 29.762 -0.473 0.000 1.484 164 H HN 0.806 nan 8.280 nan 0.000 0.512 165 T N 5.347 119.828 114.554 -0.121 0.000 2.801 165 T HA 0.265 4.612 4.350 -0.004 0.000 0.306 165 T C 0.400 175.038 174.700 -0.102 0.000 1.020 165 T CA -0.515 61.583 62.100 -0.003 0.000 0.948 165 T CB -0.256 68.653 68.868 0.069 0.000 0.962 165 T HN 0.169 nan 8.240 nan 0.000 0.465 166 F N 3.653 123.675 119.950 0.119 0.000 2.496 166 F HA 0.311 4.835 4.527 -0.004 0.000 0.344 166 F C -1.600 174.253 175.800 0.089 0.000 1.155 166 F CA -2.186 55.868 58.000 0.090 0.000 1.302 166 F CB -0.230 38.819 39.000 0.081 0.000 1.159 166 F HN 0.319 nan 8.300 nan 0.000 0.595 167 P HA 0.126 nan 4.420 nan 0.000 0.267 167 P C -0.810 176.610 177.300 0.199 0.000 1.205 167 P CA -0.142 63.060 63.100 0.169 0.000 0.765 167 P CB 0.455 32.238 31.700 0.139 0.000 0.828 168 A N 3.355 126.287 122.820 0.185 0.000 2.520 168 A HA 0.251 4.568 4.320 -0.004 0.000 0.235 168 A C 0.011 177.727 177.584 0.220 0.000 1.065 168 A CA 0.127 52.301 52.037 0.228 0.000 0.764 168 A CB -0.021 19.120 19.000 0.236 0.000 1.002 168 A HN 0.394 nan 8.150 nan 0.000 0.502 169 V N 2.804 122.841 119.914 0.205 0.000 2.513 169 V HA 0.352 4.469 4.120 -0.004 0.000 0.299 169 V C -0.199 175.958 176.094 0.105 0.000 1.035 169 V CA -0.625 61.761 62.300 0.143 0.000 0.889 169 V CB 1.487 33.361 31.823 0.085 0.000 0.988 169 V HN 0.829 nan 8.190 nan 0.000 0.440 170 L N 4.875 126.111 121.223 0.022 0.000 2.290 170 L HA 0.415 4.753 4.340 -0.004 0.000 0.284 170 L C 0.256 177.024 176.870 -0.169 0.000 1.078 170 L CA 0.646 55.338 54.840 -0.247 0.000 0.815 170 L CB 0.863 42.767 42.059 -0.259 0.000 1.162 170 L HN 0.714 nan 8.230 nan 0.000 0.435 171 Q N 1.762 121.440 119.800 -0.203 0.000 2.318 171 Q HA 0.212 4.550 4.340 -0.004 0.000 0.222 171 Q C 1.122 177.056 176.000 -0.111 0.000 1.003 171 Q CA 0.283 56.018 55.803 -0.114 0.000 0.936 171 Q CB 1.062 29.747 28.738 -0.088 0.000 1.204 171 Q HN 0.843 nan 8.270 nan 0.000 0.524 172 S N -0.998 114.661 115.700 -0.070 0.000 2.595 172 S HA -0.096 4.371 4.470 -0.004 0.000 0.235 172 S C 1.303 175.864 174.600 -0.066 0.000 0.974 172 S CA 0.787 58.952 58.200 -0.058 0.000 0.942 172 S CB -0.126 63.051 63.200 -0.038 0.000 0.766 172 S HN 0.589 nan 8.310 nan 0.000 0.536 173 S N -0.297 115.356 115.700 -0.078 0.000 2.568 173 S HA 0.548 5.016 4.470 -0.004 0.000 0.232 173 S C 1.376 175.906 174.600 -0.116 0.000 0.975 173 S CA 0.181 58.333 58.200 -0.079 0.000 0.949 173 S CB -0.169 62.997 63.200 -0.057 0.000 0.829 173 S HN 1.198 nan 8.310 nan 0.000 0.479 174 G N 1.035 109.745 108.800 -0.150 0.000 2.162 174 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.260 174 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.260 174 G C -0.150 174.620 174.900 -0.216 0.000 0.976 174 G CA 0.444 45.426 45.100 -0.196 0.000 0.655 174 G HN 0.566 nan 8.290 nan 0.000 0.533 175 L N -0.121 120.985 121.223 -0.195 0.000 2.329 175 L HA 0.654 4.992 4.340 -0.004 0.000 0.279 175 L C 0.554 177.243 176.870 -0.302 0.000 1.014 175 L CA -1.490 53.266 54.840 -0.141 0.000 0.814 175 L CB 1.073 43.103 42.059 -0.048 0.000 1.257 175 L HN 0.091 nan 8.230 nan 0.000 0.424 176 Y N 0.825 120.915 120.300 -0.351 0.000 2.295 176 Y HA 0.477 5.024 4.550 -0.004 0.000 0.331 176 Y C 0.705 176.317 175.900 -0.479 0.000 1.311 176 Y CA 0.090 57.888 58.100 -0.503 0.000 1.430 176 Y CB 1.526 39.490 38.460 -0.828 0.000 1.339 176 Y HN 0.530 nan 8.280 nan 0.000 0.552 177 S N 1.053 116.767 115.700 0.024 0.000 2.543 177 S HA 0.727 5.195 4.470 -0.004 0.000 0.274 177 S C -1.955 172.799 174.600 0.257 0.000 1.149 177 S CA -0.694 57.628 58.200 0.204 0.000 0.866 177 S CB 0.554 63.827 63.200 0.122 0.000 1.111 177 S HN 0.700 nan 8.310 nan 0.000 0.457 178 L N 0.519 121.911 121.223 0.281 0.000 2.801 178 L HA 0.989 5.326 4.340 -0.004 0.000 0.264 178 L C -0.983 176.016 176.870 0.215 0.000 1.086 178 L CA -0.540 54.446 54.840 0.243 0.000 0.920 178 L CB 1.323 43.544 42.059 0.271 0.000 1.529 178 L HN 0.461 nan 8.230 nan 0.000 0.399 179 S N -0.284 115.576 115.700 0.266 0.000 2.549 179 S HA 0.804 5.271 4.470 -0.004 0.000 0.280 179 S C -1.183 173.669 174.600 0.420 0.000 1.109 179 S CA -0.599 57.772 58.200 0.284 0.000 0.905 179 S CB 1.722 65.046 63.200 0.207 0.000 1.081 179 S HN 0.848 nan 8.310 nan 0.000 0.477 180 S N 1.876 117.801 115.700 0.375 0.000 2.561 180 S HA 0.761 5.228 4.470 -0.004 0.000 0.303 180 S C -0.676 174.198 174.600 0.458 0.000 1.110 180 S CA -0.580 57.870 58.200 0.418 0.000 1.034 180 S CB 0.414 63.865 63.200 0.417 0.000 1.010 180 S HN 0.785 nan 8.310 nan 0.000 0.482 181 V N 2.554 122.642 119.914 0.290 0.000 3.001 181 V HA 1.017 5.135 4.120 -0.004 0.000 0.314 181 V C -0.632 175.306 176.094 -0.260 0.000 1.099 181 V CA -0.692 61.647 62.300 0.064 0.000 0.989 181 V CB 1.489 33.421 31.823 0.181 0.000 1.040 181 V HN 0.729 nan 8.190 nan 0.000 0.434 182 V N 1.276 120.888 119.914 -0.503 0.000 3.087 182 V HA 0.729 4.847 4.120 -0.004 0.000 0.306 182 V C -0.454 175.367 176.094 -0.455 0.000 1.187 182 V CA 0.103 62.032 62.300 -0.618 0.000 0.999 182 V CB 2.752 33.943 31.823 -1.053 0.000 1.049 182 V HN 1.195 nan 8.190 nan 0.000 0.431 183 T N 4.953 119.293 114.554 -0.358 0.000 2.770 183 T HA 0.669 5.017 4.350 -0.004 0.000 0.283 183 T C -0.533 173.996 174.700 -0.285 0.000 0.988 183 T CA -0.136 61.809 62.100 -0.259 0.000 0.957 183 T CB 1.094 69.868 68.868 -0.156 0.000 0.930 183 T HN 1.142 nan 8.240 nan 0.000 0.443 184 V N 1.953 121.684 119.914 -0.306 0.000 3.074 184 V HA 0.867 4.984 4.120 -0.004 0.000 0.314 184 V C -2.853 173.156 176.094 -0.140 0.000 1.117 184 V CA -3.165 58.966 62.300 -0.282 0.000 1.014 184 V CB 2.051 33.520 31.823 -0.591 0.000 1.057 184 V HN 0.530 nan 8.190 nan 0.000 0.438 185 P HA 0.266 nan 4.420 nan 0.000 0.276 185 P C 0.634 177.944 177.300 0.017 0.000 1.235 185 P CA 0.121 63.214 63.100 -0.012 0.000 0.772 185 P CB 1.631 33.338 31.700 0.013 0.000 0.871 186 S N 2.524 118.228 115.700 0.007 0.000 2.387 186 S HA -0.182 4.285 4.470 -0.004 0.000 0.230 186 S C 1.974 176.602 174.600 0.046 0.000 1.035 186 S CA 2.187 60.401 58.200 0.024 0.000 1.014 186 S CB -0.844 62.363 63.200 0.012 0.000 0.836 186 S HN 0.748 nan 8.310 nan 0.000 0.466 187 S N 1.398 117.121 115.700 0.039 0.000 2.440 187 S HA -0.059 4.409 4.470 -0.004 0.000 0.238 187 S C 1.804 176.439 174.600 0.058 0.000 1.010 187 S CA 1.212 59.436 58.200 0.040 0.000 0.972 187 S CB -0.527 62.690 63.200 0.028 0.000 0.774 187 S HN 0.356 nan 8.310 nan 0.000 0.501 188 S N 1.674 117.430 115.700 0.093 0.000 2.419 188 S HA 0.173 4.641 4.470 -0.004 0.000 0.233 188 S C 0.871 175.542 174.600 0.118 0.000 1.016 188 S CA 0.470 58.748 58.200 0.130 0.000 0.974 188 S CB -0.606 62.762 63.200 0.280 0.000 0.786 188 S HN 0.499 nan 8.310 nan 0.000 0.492 189 L N 0.141 121.450 121.223 0.143 0.000 2.476 189 L HA 0.349 4.687 4.340 -0.004 0.000 0.264 189 L C 1.828 178.729 176.870 0.053 0.000 1.224 189 L CA 0.297 55.206 54.840 0.115 0.000 0.821 189 L CB -0.304 41.825 42.059 0.116 0.000 1.101 189 L HN 0.400 nan 8.230 nan 0.000 0.488 190 G N 0.083 108.905 108.800 0.036 0.000 2.320 190 G HA2 -0.346 3.612 3.960 -0.004 0.000 0.242 190 G HA3 -0.346 3.612 3.960 -0.004 0.000 0.242 190 G C 0.909 175.809 174.900 0.001 0.000 1.033 190 G CA 0.868 45.980 45.100 0.019 0.000 0.620 190 G HN 0.712 nan 8.290 nan 0.000 0.517 191 T N -0.576 113.972 114.554 -0.011 0.000 2.980 191 T HA 0.384 4.731 4.350 -0.004 0.000 0.252 191 T C 0.593 175.256 174.700 -0.060 0.000 0.962 191 T CA 1.303 63.387 62.100 -0.025 0.000 0.932 191 T CB 0.220 69.079 68.868 -0.015 0.000 1.188 191 T HN 0.476 nan 8.240 nan 0.000 0.500 192 Q N 2.190 121.929 119.800 -0.102 0.000 2.353 192 Q HA 0.503 4.841 4.340 -0.004 0.000 0.268 192 Q C -0.683 175.104 176.000 -0.355 0.000 1.045 192 Q CA -0.726 54.944 55.803 -0.221 0.000 0.811 192 Q CB 2.160 30.744 28.738 -0.256 0.000 1.305 192 Q HN 0.410 nan 8.270 nan 0.000 0.447 193 T N -1.324 113.026 114.554 -0.341 0.000 2.928 193 T HA 0.556 4.904 4.350 -0.004 0.000 0.284 193 T C -0.846 173.592 174.700 -0.438 0.000 1.008 193 T CA -0.426 61.511 62.100 -0.271 0.000 1.057 193 T CB 0.607 69.417 68.868 -0.097 0.000 1.018 193 T HN 0.361 nan 8.240 nan 0.000 0.493 194 Y N 1.087 121.461 120.300 0.123 0.000 2.326 194 Y HA 0.600 5.147 4.550 -0.004 0.000 0.331 194 Y C -0.102 175.954 175.900 0.259 0.000 0.962 194 Y CA -1.435 56.798 58.100 0.222 0.000 1.167 194 Y CB 1.244 39.835 38.460 0.217 0.000 1.148 194 Y HN 0.600 nan 8.280 nan 0.000 0.463 195 I N 3.676 124.447 120.570 0.334 0.000 2.509 195 I HA 0.426 4.594 4.170 -0.004 0.000 0.293 195 I C -0.543 175.450 176.117 -0.207 0.000 1.020 195 I CA -1.024 60.326 61.300 0.084 0.000 1.088 195 I CB 1.540 39.546 38.000 0.010 0.000 1.267 195 I HN 0.631 nan 8.210 nan 0.000 0.430 196 c N 2.804 121.062 118.600 -0.571 0.000 2.273 196 c HA 0.583 5.151 4.570 -0.004 0.000 0.328 196 c C -0.253 173.500 174.090 -0.561 0.000 1.275 196 c CA -0.863 54.775 56.329 -1.151 0.000 1.704 196 c CB -0.717 40.924 42.510 -1.447 0.000 2.326 196 c HN 0.766 nan 8.230 nan 0.000 0.517 197 N N 2.150 120.565 118.700 -0.474 0.000 2.422 197 N HA 0.563 5.301 4.740 -0.004 0.000 0.266 197 N C -0.890 174.466 175.510 -0.257 0.000 1.007 197 N CA -0.395 52.492 53.050 -0.271 0.000 0.941 197 N CB 1.679 40.055 38.487 -0.185 0.000 1.115 197 N HN 0.655 nan 8.380 nan 0.000 0.492 198 V N 2.481 122.271 119.914 -0.207 0.000 2.378 198 V HA 0.368 4.485 4.120 -0.004 0.000 0.288 198 V C -0.459 175.552 176.094 -0.138 0.000 1.016 198 V CA -0.791 61.395 62.300 -0.190 0.000 0.840 198 V CB 1.012 32.711 31.823 -0.207 0.000 0.994 198 V HN 0.689 nan 8.190 nan 0.000 0.431 199 N N 2.151 120.780 118.700 -0.118 0.000 2.372 199 N HA 0.431 5.169 4.740 -0.004 0.000 0.285 199 N C -0.837 174.658 175.510 -0.026 0.000 1.008 199 N CA -0.572 52.438 53.050 -0.067 0.000 0.880 199 N CB 1.235 39.686 38.487 -0.061 0.000 1.239 199 N HN 0.789 nan 8.380 nan 0.000 0.484 200 H N 2.254 121.246 119.070 -0.130 0.000 2.791 200 H HA 0.199 4.753 4.556 -0.002 0.000 0.272 200 H C 0.172 175.457 175.328 -0.072 0.000 1.188 200 H CA -0.368 55.605 56.048 -0.126 0.000 1.436 200 H CB 0.639 30.323 29.762 -0.131 0.000 1.467 200 H HN 0.520 nan 8.280 nan 0.000 0.500 201 K N 2.836 123.153 120.400 -0.138 0.000 2.147 201 K HA -0.078 4.240 4.320 -0.004 0.000 0.205 201 K C -1.016 175.438 176.600 -0.244 0.000 1.049 201 K CA 1.139 57.334 56.287 -0.154 0.000 0.936 201 K CB -0.434 32.005 32.500 -0.101 0.000 0.722 201 K HN 0.478 nan 8.250 nan 0.000 0.446 202 P HA -0.113 nan 4.420 nan 0.000 0.220 202 P C 0.831 177.959 177.300 -0.288 0.000 1.148 202 P CA 1.288 64.162 63.100 -0.376 0.000 0.803 202 P CB 0.181 31.604 31.700 -0.463 0.000 0.782 203 S N -2.833 112.657 115.700 -0.350 0.000 2.578 203 S HA 0.182 4.650 4.470 -0.004 0.000 0.231 203 S C 0.661 175.230 174.600 -0.051 0.000 0.994 203 S CA -0.175 57.968 58.200 -0.094 0.000 0.956 203 S CB -0.992 62.249 63.200 0.068 0.000 0.870 203 S HN 0.000 nan 8.310 nan 0.000 0.494 204 N N 1.394 120.044 118.700 -0.084 0.000 2.725 204 N HA -0.152 4.585 4.740 -0.004 0.000 0.251 204 N C -1.126 174.371 175.510 -0.021 0.000 1.031 204 N CA 1.085 54.106 53.050 -0.047 0.000 0.720 204 N CB -1.790 36.677 38.487 -0.033 0.000 0.930 204 N HN 0.531 nan 8.380 nan 0.000 0.543 205 T N 1.047 115.597 114.554 -0.006 0.000 2.794 205 T HA 0.468 4.815 4.350 -0.004 0.000 0.280 205 T C 0.162 174.857 174.700 -0.008 0.000 0.987 205 T CA -0.545 61.563 62.100 0.014 0.000 0.993 205 T CB 1.652 70.559 68.868 0.066 0.000 0.939 205 T HN 0.338 nan 8.240 nan 0.000 0.449 206 K N 2.856 123.242 120.400 -0.025 0.000 2.705 206 K HA 0.561 4.878 4.320 -0.004 0.000 0.238 206 K C -1.795 174.774 176.600 -0.051 0.000 0.996 206 K CA -0.468 55.794 56.287 -0.043 0.000 1.007 206 K CB 0.792 33.269 32.500 -0.038 0.000 1.206 206 K HN 0.378 nan 8.250 nan 0.000 0.488 207 V N 3.338 123.209 119.914 -0.073 0.000 2.487 207 V HA 0.375 4.493 4.120 -0.004 0.000 0.298 207 V C -0.923 175.109 176.094 -0.103 0.000 1.028 207 V CA -0.762 61.491 62.300 -0.079 0.000 0.860 207 V CB 1.865 33.635 31.823 -0.088 0.000 0.991 207 V HN 0.746 nan 8.190 nan 0.000 0.427 208 D N 3.421 123.769 120.400 -0.086 0.000 2.217 208 D HA 0.627 5.265 4.640 -0.004 0.000 0.243 208 D C -0.437 175.815 176.300 -0.081 0.000 1.054 208 D CA -0.395 53.546 54.000 -0.098 0.000 0.838 208 D CB 1.658 42.415 40.800 -0.070 0.000 1.162 208 D HN 0.320 nan 8.370 nan 0.000 0.472 209 K N 1.582 121.922 120.400 -0.100 0.000 2.507 209 K HA 0.288 4.606 4.320 -0.004 0.000 0.252 209 K C -1.039 175.553 176.600 -0.013 0.000 0.943 209 K CA -0.773 55.484 56.287 -0.049 0.000 0.808 209 K CB 1.097 33.566 32.500 -0.052 0.000 1.142 209 K HN 0.178 nan 8.250 nan 0.000 0.426 210 K N 3.176 123.595 120.400 0.032 0.000 2.276 210 K HA 0.334 4.652 4.320 -0.004 0.000 0.283 210 K C -0.977 175.698 176.600 0.125 0.000 1.044 210 K CA -0.561 55.774 56.287 0.080 0.000 0.944 210 K CB 0.775 33.312 32.500 0.062 0.000 1.012 210 K HN 0.337 nan 8.250 nan 0.000 0.472 211 V N 5.647 125.682 119.914 0.202 0.000 2.357 211 V HA 0.260 4.378 4.120 -0.004 0.000 0.284 211 V C -0.523 175.690 176.094 0.199 0.000 1.018 211 V CA -0.575 61.856 62.300 0.218 0.000 0.841 211 V CB 0.902 32.915 31.823 0.316 0.000 0.991 211 V HN 0.939 nan 8.190 nan 0.000 0.437 212 E N 4.514 124.799 120.200 0.142 0.000 2.367 212 E HA 0.553 4.901 4.350 -0.004 0.000 0.273 212 E C -2.567 174.088 176.600 0.091 0.000 0.903 212 E CA -1.922 54.548 56.400 0.118 0.000 0.764 212 E CB 2.139 31.893 29.700 0.091 0.000 1.252 212 E HN 0.217 nan 8.360 nan 0.000 0.446 213 P HA -0.173 nan 4.420 nan 0.000 0.216 213 P C -0.375 176.955 177.300 0.049 0.000 1.153 213 P CA 1.157 64.292 63.100 0.058 0.000 0.848 213 P CB 0.157 31.888 31.700 0.051 0.000 0.787 214 K N 0.000 120.428 120.400 0.047 0.000 2.780 214 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 214 K CA 0.000 56.310 56.287 0.038 0.000 0.838 214 K CB 0.000 32.524 32.500 0.040 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543