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 2qr0_1_R DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFNFS SSSIHWVRQA PGKGLEWVAY DATA SEQUENCE IPSYSYTSYA DSVKGRFTIS ADTSKNTAYL QLRAEDTAVY YcARYYGTGM DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPSSXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSC 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 0.000 176.565 176.600 -0.058 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 1 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 2 V N 4.437 124.244 119.914 -0.178 0.000 2.546 2 V HA 0.446 4.566 4.120 -0.000 0.000 0.284 2 V C 0.244 176.164 176.094 -0.290 0.000 1.050 2 V CA -0.008 62.089 62.300 -0.338 0.000 0.981 2 V CB 1.264 32.471 31.823 -1.026 0.000 0.990 2 V HN 0.617 nan 8.190 nan 0.000 0.474 3 Q N 3.955 123.690 119.800 -0.108 0.000 2.426 3 Q HA 0.714 5.054 4.340 -0.000 0.000 0.278 3 Q C -2.200 173.825 176.000 0.042 0.000 1.007 3 Q CA -1.020 54.764 55.803 -0.030 0.000 0.850 3 Q CB 1.979 30.717 28.738 0.000 0.000 1.427 3 Q HN 0.406 nan 8.270 nan 0.000 0.391 4 L N 1.585 122.843 121.223 0.059 0.000 2.329 4 L HA 0.724 5.064 4.340 -0.000 0.000 0.279 4 L C -1.009 175.879 176.870 0.031 0.000 1.014 4 L CA -0.685 54.179 54.840 0.040 0.000 0.814 4 L CB 2.278 44.361 42.059 0.040 0.000 1.257 4 L HN 0.666 nan 8.230 nan 0.000 0.424 5 V N 2.341 122.251 119.914 -0.007 0.000 2.577 5 V HA 0.512 4.632 4.120 -0.000 0.000 0.303 5 V C -0.450 175.652 176.094 0.013 0.000 1.042 5 V CA -0.827 61.481 62.300 0.013 0.000 0.872 5 V CB 1.819 33.640 31.823 -0.004 0.000 0.998 5 V HN 0.701 nan 8.190 nan 0.000 0.423 6 E N 2.188 122.426 120.200 0.064 0.000 2.222 6 E HA 0.868 5.218 4.350 -0.000 0.000 0.267 6 E C -0.459 176.195 176.600 0.089 0.000 0.963 6 E CA -0.462 56.005 56.400 0.111 0.000 0.837 6 E CB 2.152 31.968 29.700 0.194 0.000 1.183 6 E HN 0.891 nan 8.360 nan 0.000 0.403 7 S N -0.791 114.969 115.700 0.099 0.000 2.587 7 S HA 0.672 5.142 4.470 -0.000 0.000 0.269 7 S C 0.452 175.076 174.600 0.040 0.000 1.154 7 S CA -0.434 57.798 58.200 0.054 0.000 0.824 7 S CB 1.418 64.640 63.200 0.037 0.000 1.118 7 S HN 0.974 nan 8.310 nan 0.000 0.462 8 G N -0.354 108.448 108.800 0.003 0.000 2.176 8 G HA2 0.044 4.004 3.960 -0.000 0.000 0.232 8 G HA3 0.044 4.004 3.960 -0.000 0.000 0.232 8 G C 0.659 175.521 174.900 -0.064 0.000 0.986 8 G CA 0.138 45.222 45.100 -0.027 0.000 0.643 8 G HN 1.603 nan 8.290 nan 0.000 0.522 9 G N -0.443 108.323 108.800 -0.056 0.000 2.606 9 G HA2 0.755 4.715 3.960 -0.000 0.000 0.252 9 G HA3 0.755 4.715 3.960 -0.000 0.000 0.252 9 G C 0.650 175.507 174.900 -0.072 0.000 1.206 9 G CA 1.000 46.053 45.100 -0.079 0.000 0.861 9 G HN 1.690 nan 8.290 nan 0.000 0.561 10 G N -0.930 107.826 108.800 -0.073 0.000 2.404 10 G HA2 0.304 4.264 3.960 -0.000 0.000 0.253 10 G HA3 0.304 4.264 3.960 -0.000 0.000 0.253 10 G C -1.363 173.512 174.900 -0.042 0.000 1.253 10 G CA -0.804 44.258 45.100 -0.064 0.000 0.917 10 G HN 0.842 nan 8.290 nan 0.000 0.480 11 L N 1.101 122.316 121.223 -0.014 0.000 2.292 11 L HA 0.709 5.049 4.340 -0.000 0.000 0.284 11 L C -0.174 176.716 176.870 0.032 0.000 1.065 11 L CA -0.852 54.010 54.840 0.037 0.000 0.806 11 L CB 1.174 43.293 42.059 0.099 0.000 1.175 11 L HN 0.759 nan 8.230 nan 0.000 0.431 12 V N 1.642 121.581 119.914 0.041 0.000 2.851 12 V HA 0.401 4.521 4.120 -0.000 0.000 0.307 12 V C -0.646 175.473 176.094 0.042 0.000 1.129 12 V CA -1.105 61.208 62.300 0.023 0.000 0.932 12 V CB 1.638 33.451 31.823 -0.018 0.000 1.024 12 V HN 0.700 nan 8.190 nan 0.000 0.426 13 Q N 2.536 122.356 119.800 0.033 0.000 2.364 13 Q HA 0.309 4.649 4.340 -0.000 0.000 0.267 13 Q C -2.406 173.609 176.000 0.026 0.000 0.999 13 Q CA -1.355 54.468 55.803 0.034 0.000 0.886 13 Q CB 0.863 29.614 28.738 0.022 0.000 1.243 13 Q HN 0.534 nan 8.270 nan 0.000 0.415 14 P HA -0.105 nan 4.420 nan 0.000 0.266 14 P C 0.660 177.972 177.300 0.019 0.000 1.186 14 P CA 1.093 64.211 63.100 0.030 0.000 0.767 14 P CB 0.281 32.000 31.700 0.032 0.000 0.820 15 G N 1.105 109.917 108.800 0.019 0.000 2.184 15 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.264 15 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.264 15 G C 0.644 175.543 174.900 -0.002 0.000 0.975 15 G CA 0.022 45.128 45.100 0.010 0.000 0.642 15 G HN 0.910 nan 8.290 nan 0.000 0.536 16 G N -0.583 108.213 108.800 -0.007 0.000 2.547 16 G HA2 0.596 4.556 3.960 -0.000 0.000 0.291 16 G HA3 0.596 4.556 3.960 -0.000 0.000 0.291 16 G C 0.066 174.937 174.900 -0.049 0.000 1.211 16 G CA 0.684 45.770 45.100 -0.024 0.000 0.950 16 G HN 0.664 nan 8.290 nan 0.000 0.504 17 S N -0.977 114.681 115.700 -0.069 0.000 2.681 17 S HA 0.781 5.251 4.470 -0.000 0.000 0.299 17 S C -0.883 173.635 174.600 -0.137 0.000 1.113 17 S CA -0.563 57.570 58.200 -0.112 0.000 1.013 17 S CB 1.204 64.343 63.200 -0.102 0.000 1.076 17 S HN 0.456 nan 8.310 nan 0.000 0.534 18 L N 2.187 123.290 121.223 -0.201 0.000 2.666 18 L HA 0.437 4.777 4.340 -0.000 0.000 0.259 18 L C -1.397 175.303 176.870 -0.284 0.000 0.919 18 L CA -0.250 54.458 54.840 -0.219 0.000 0.927 18 L CB 1.977 43.894 42.059 -0.237 0.000 1.423 18 L HN 0.765 nan 8.230 nan 0.000 0.426 19 R N 5.049 125.418 120.500 -0.219 0.000 2.480 19 R HA 0.742 5.082 4.340 -0.000 0.000 0.306 19 R C -1.741 174.461 176.300 -0.163 0.000 0.958 19 R CA -0.625 55.353 56.100 -0.202 0.000 0.861 19 R CB 1.549 31.770 30.300 -0.132 0.000 1.171 19 R HN 0.652 nan 8.270 nan 0.000 0.445 20 L N 2.725 123.823 121.223 -0.210 0.000 2.325 20 L HA 0.502 4.842 4.340 -0.000 0.000 0.278 20 L C -0.440 176.490 176.870 0.100 0.000 1.023 20 L CA -0.873 53.888 54.840 -0.131 0.000 0.811 20 L CB 2.223 44.043 42.059 -0.398 0.000 1.249 20 L HN 0.662 nan 8.230 nan 0.000 0.431 21 S N 1.085 116.901 115.700 0.194 0.000 2.561 21 S HA 0.332 4.801 4.470 -0.000 0.000 0.303 21 S C -0.879 173.795 174.600 0.123 0.000 1.110 21 S CA -0.581 57.712 58.200 0.154 0.000 1.034 21 S CB 1.660 64.945 63.200 0.142 0.000 1.010 21 S HN 0.674 nan 8.310 nan 0.000 0.482 22 c N 4.146 122.750 118.600 0.007 0.000 2.264 22 c HA 0.791 5.361 4.570 -0.000 0.000 0.322 22 c C 0.360 174.275 174.090 -0.292 0.000 1.210 22 c CA -0.431 55.831 56.329 -0.111 0.000 1.539 22 c CB -1.418 40.941 42.510 -0.252 0.000 2.167 22 c HN 0.950 nan 8.230 nan 0.000 0.463 23 A N 5.458 128.146 122.820 -0.219 0.000 2.280 23 A HA 0.729 5.049 4.320 -0.000 0.000 0.320 23 A C 0.415 177.852 177.584 -0.244 0.000 1.366 23 A CA -0.033 51.848 52.037 -0.260 0.000 0.938 23 A CB 0.282 19.188 19.000 -0.157 0.000 1.157 23 A HN 1.518 nan 8.150 nan 0.000 0.536 24 A N 2.362 124.952 122.820 -0.383 0.000 2.371 24 A HA 0.706 5.026 4.320 -0.000 0.000 0.257 24 A C 0.362 177.773 177.584 -0.288 0.000 1.089 24 A CA -0.142 51.692 52.037 -0.338 0.000 0.794 24 A CB 0.318 18.916 19.000 -0.670 0.000 1.029 24 A HN 0.979 nan 8.150 nan 0.000 0.488 25 S N -0.391 115.214 115.700 -0.158 0.000 2.603 25 S HA 0.612 5.082 4.470 -0.000 0.000 0.274 25 S C 0.350 174.956 174.600 0.009 0.000 1.168 25 S CA 0.112 58.248 58.200 -0.105 0.000 0.963 25 S CB 1.529 64.695 63.200 -0.058 0.000 1.078 25 S HN 2.361 nan 8.310 nan 0.000 0.477 26 G N 1.761 110.555 108.800 -0.010 0.000 2.144 26 G HA2 -0.131 3.828 3.960 -0.000 0.000 0.218 26 G HA3 -0.131 3.828 3.960 -0.000 0.000 0.218 26 G C -0.323 174.716 174.900 0.231 0.000 0.988 26 G CA 0.357 45.506 45.100 0.082 0.000 0.659 26 G HN 1.434 nan 8.290 nan 0.000 0.522 27 F N -1.932 118.000 119.950 -0.030 0.000 2.703 27 F HA 0.695 5.222 4.527 -0.000 0.000 0.308 27 F C -0.851 174.977 175.800 0.046 0.000 1.126 27 F CA -2.398 55.606 58.000 0.006 0.000 0.959 27 F CB 0.288 39.293 39.000 0.008 0.000 1.297 27 F HN -0.128 nan 8.300 nan 0.000 0.441 28 N N 2.364 121.116 118.700 0.085 0.000 2.400 28 N HA 0.105 4.844 4.740 -0.000 0.000 0.267 28 N C 0.434 175.957 175.510 0.022 0.000 1.208 28 N CA -0.087 52.964 53.050 0.001 0.000 0.951 28 N CB -0.052 38.456 38.487 0.035 0.000 1.227 28 N HN 0.687 nan 8.380 nan 0.000 0.488 29 F N 2.618 122.375 119.950 -0.320 0.000 2.408 29 F HA -0.174 4.353 4.527 -0.000 0.000 0.300 29 F C 2.133 177.898 175.800 -0.058 0.000 1.090 29 F CA 1.055 58.912 58.000 -0.239 0.000 1.427 29 F CB -0.185 38.599 39.000 -0.360 0.000 1.070 29 F HN 0.476 nan 8.300 nan 0.000 0.549 30 S N -0.347 115.222 115.700 -0.218 0.000 2.355 30 S HA -0.156 4.314 4.470 -0.000 0.000 0.222 30 S C 1.799 176.291 174.600 -0.180 0.000 1.031 30 S CA 0.957 59.005 58.200 -0.254 0.000 0.993 30 S CB -1.286 61.833 63.200 -0.134 0.000 0.859 30 S HN 0.423 nan 8.310 nan 0.000 0.453 31 S N 1.319 116.981 115.700 -0.065 0.000 2.677 31 S HA 0.510 4.980 4.470 -0.000 0.000 0.246 31 S C 0.377 175.013 174.600 0.061 0.000 1.005 31 S CA -0.118 58.078 58.200 -0.007 0.000 1.062 31 S CB -0.727 62.488 63.200 0.024 0.000 0.778 31 S HN 0.851 nan 8.310 nan 0.000 0.461 32 S N 0.152 115.881 115.700 0.048 0.000 2.800 32 S HA 0.838 5.308 4.470 -0.000 0.000 0.293 32 S C -0.817 173.814 174.600 0.051 0.000 1.209 32 S CA -0.168 58.111 58.200 0.132 0.000 0.884 32 S CB 1.109 64.498 63.200 0.315 0.000 1.244 32 S HN 0.985 nan 8.310 nan 0.000 0.540 33 S N -0.163 115.617 115.700 0.133 0.000 2.607 33 S HA 0.808 5.278 4.470 -0.000 0.000 0.273 33 S C -1.642 173.069 174.600 0.185 0.000 1.148 33 S CA -0.824 57.422 58.200 0.076 0.000 0.833 33 S CB 1.375 64.578 63.200 0.005 0.000 1.130 33 S HN 0.804 nan 8.310 nan 0.000 0.470 34 I N 2.121 122.787 120.570 0.160 0.000 2.545 34 I HA 0.489 4.659 4.170 -0.000 0.000 0.292 34 I C -0.717 175.532 176.117 0.220 0.000 1.040 34 I CA -0.354 61.029 61.300 0.137 0.000 1.068 34 I CB 1.886 39.966 38.000 0.134 0.000 1.251 34 I HN 0.794 nan 8.210 nan 0.000 0.424 35 H N 3.417 122.593 119.070 0.176 0.000 2.533 35 H HA 0.390 4.946 4.556 -0.000 0.000 0.343 35 H C -1.241 174.079 175.328 -0.014 0.000 1.160 35 H CA -0.397 55.809 56.048 0.263 0.000 1.218 35 H CB 1.542 31.436 29.762 0.221 0.000 1.566 35 H HN 0.454 nan 8.280 nan 0.000 0.522 36 W N 1.486 122.983 121.300 0.328 0.000 2.529 36 W HA 0.522 5.182 4.660 -0.000 0.000 0.321 36 W C -0.700 175.901 176.519 0.138 0.000 1.047 36 W CA -0.442 57.023 57.345 0.200 0.000 1.216 36 W CB 1.448 31.013 29.460 0.175 0.000 1.357 36 W HN 0.116 nan 8.180 nan 0.000 0.489 37 V N 4.472 124.649 119.914 0.439 0.000 2.709 37 V HA 0.590 4.710 4.120 -0.000 0.000 0.308 37 V C -0.308 175.958 176.094 0.287 0.000 1.062 37 V CA -1.263 61.251 62.300 0.356 0.000 0.901 37 V CB 2.002 34.091 31.823 0.444 0.000 1.003 37 V HN 0.589 nan 8.190 nan 0.000 0.425 38 R N 3.394 123.927 120.500 0.055 0.000 2.854 38 R HA 0.808 5.148 4.340 -0.000 0.000 0.271 38 R C -1.066 175.200 176.300 -0.057 0.000 0.996 38 R CA -0.900 55.042 56.100 -0.263 0.000 0.961 38 R CB 2.371 32.146 30.300 -0.875 0.000 1.182 38 R HN 0.629 nan 8.270 nan 0.000 0.479 39 Q N 1.894 121.640 119.800 -0.090 0.000 2.350 39 Q HA 0.409 4.749 4.340 -0.000 0.000 0.255 39 Q C -1.393 174.600 176.000 -0.011 0.000 0.951 39 Q CA -0.546 55.276 55.803 0.033 0.000 0.751 39 Q CB 2.154 31.004 28.738 0.188 0.000 1.296 39 Q HN 0.862 nan 8.270 nan 0.000 0.453 40 A N 4.746 127.568 122.820 0.003 0.000 2.407 40 A HA 0.492 4.811 4.320 -0.000 0.000 0.248 40 A C -2.287 175.320 177.584 0.039 0.000 1.082 40 A CA -1.062 50.987 52.037 0.021 0.000 0.785 40 A CB -0.131 18.888 19.000 0.032 0.000 1.020 40 A HN 0.550 nan 8.150 nan 0.000 0.489 41 P HA 0.179 nan 4.420 nan 0.000 0.260 41 P C 1.156 178.489 177.300 0.054 0.000 1.185 41 P CA 2.013 65.145 63.100 0.054 0.000 0.763 41 P CB 0.388 32.128 31.700 0.066 0.000 0.776 42 G N 2.276 111.107 108.800 0.052 0.000 2.498 42 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.229 42 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.229 42 G C 0.486 175.410 174.900 0.041 0.000 1.156 42 G CA 0.607 45.734 45.100 0.046 0.000 0.680 42 G HN 0.731 nan 8.290 nan 0.000 0.512 43 K N 2.071 122.496 120.400 0.043 0.000 2.187 43 K HA 0.564 4.884 4.320 -0.000 0.000 0.247 43 K C 1.320 177.946 176.600 0.044 0.000 1.019 43 K CA 0.779 57.090 56.287 0.040 0.000 0.893 43 K CB 0.088 32.612 32.500 0.040 0.000 1.025 43 K HN 0.701 nan 8.250 nan 0.000 0.500 44 G N 0.929 109.755 108.800 0.043 0.000 2.510 44 G HA2 0.362 4.322 3.960 -0.000 0.000 0.280 44 G HA3 0.362 4.322 3.960 -0.000 0.000 0.280 44 G C -0.737 174.206 174.900 0.072 0.000 1.386 44 G CA -0.846 44.283 45.100 0.049 0.000 1.047 44 G HN 0.521 nan 8.290 nan 0.000 0.527 45 L N -0.010 121.266 121.223 0.087 0.000 2.350 45 L HA 0.456 4.796 4.340 -0.000 0.000 0.275 45 L C 0.302 177.257 176.870 0.142 0.000 1.099 45 L CA -0.120 54.805 54.840 0.142 0.000 0.808 45 L CB 1.315 43.475 42.059 0.169 0.000 1.149 45 L HN 0.519 nan 8.230 nan 0.000 0.442 46 E N 2.015 122.310 120.200 0.159 0.000 2.275 46 E HA 0.131 4.481 4.350 -0.000 0.000 0.270 46 E C -1.742 174.984 176.600 0.211 0.000 0.882 46 E CA -0.821 55.672 56.400 0.155 0.000 0.758 46 E CB 1.557 31.309 29.700 0.087 0.000 1.195 46 E HN 0.476 nan 8.360 nan 0.000 0.419 47 W N 5.370 126.700 121.300 0.051 0.000 2.253 47 W HA 0.189 4.849 4.660 -0.000 0.000 0.322 47 W C -0.246 176.319 176.519 0.077 0.000 1.342 47 W CA -0.002 57.368 57.345 0.042 0.000 1.218 47 W CB 0.924 30.370 29.460 -0.024 0.000 1.205 47 W HN 0.382 nan 8.180 nan 0.000 0.551 48 V N 4.563 124.136 119.914 -0.568 0.000 2.635 48 V HA 0.527 4.647 4.120 -0.000 0.000 0.233 48 V C 0.721 176.130 176.094 -1.142 0.000 1.097 48 V CA 1.020 62.994 62.300 -0.543 0.000 1.134 48 V CB -0.621 31.170 31.823 -0.054 0.000 0.841 48 V HN 0.706 nan 8.190 nan 0.000 0.496 49 A N -1.413 120.775 122.820 -1.053 0.000 2.586 49 A HA 0.737 5.057 4.320 -0.000 0.000 0.290 49 A C -2.258 175.435 177.584 0.183 0.000 1.086 49 A CA -0.318 51.291 52.037 -0.714 0.000 0.665 49 A CB 1.491 20.291 19.000 -0.334 0.000 1.279 49 A HN 0.298 nan 8.150 nan 0.000 0.423 50 Y N 0.232 120.689 120.300 0.261 0.000 2.504 50 Y HA 0.799 5.349 4.550 -0.000 0.000 0.344 50 Y C -0.899 175.114 175.900 0.187 0.000 1.023 50 Y CA -0.937 57.467 58.100 0.506 0.000 1.020 50 Y CB 1.460 40.416 38.460 0.826 0.000 1.282 50 Y HN 1.007 nan 8.280 nan 0.000 0.454 51 I N 5.150 125.427 120.570 -0.488 0.000 3.567 51 I HA 0.647 4.817 4.170 -0.000 0.000 0.302 51 I C -2.657 173.039 176.117 -0.701 0.000 1.158 51 I CA -2.464 58.517 61.300 -0.532 0.000 1.027 51 I CB 3.037 40.966 38.000 -0.118 0.000 1.363 51 I HN 0.509 nan 8.210 nan 0.000 0.480 52 P HA 0.122 nan 4.420 nan 0.000 0.508 52 P C 0.879 178.085 177.300 -0.156 0.000 1.021 52 P CA 0.314 63.298 63.100 -0.193 0.000 2.265 52 P CB 0.510 31.981 31.700 -0.381 0.000 1.196 53 S N -0.524 115.065 115.700 -0.186 0.000 2.374 53 S HA -0.180 4.290 4.470 -0.000 0.000 0.227 53 S C 0.983 175.342 174.600 -0.402 0.000 1.037 53 S CA 1.589 59.607 58.200 -0.303 0.000 1.024 53 S CB -0.784 62.200 63.200 -0.360 0.000 0.861 53 S HN 0.104 nan 8.310 nan 0.000 0.456 54 Y N 1.849 122.124 120.300 -0.042 0.000 2.658 54 Y HA 0.316 4.866 4.550 -0.000 0.000 0.276 54 Y C 1.301 177.220 175.900 0.031 0.000 1.167 54 Y CA 0.079 58.176 58.100 -0.005 0.000 1.230 54 Y CB -0.148 38.309 38.460 -0.005 0.000 1.144 54 Y HN 0.378 nan 8.280 nan 0.000 0.529 55 S N -0.884 114.875 115.700 0.098 0.000 3.427 55 S HA -0.352 4.118 4.470 -0.000 0.000 0.373 55 S C -0.380 174.298 174.600 0.131 0.000 0.973 55 S CA 0.542 58.787 58.200 0.076 0.000 1.218 55 S CB -2.566 60.667 63.200 0.054 0.000 0.912 55 S HN 0.544 nan 8.310 nan 0.000 0.483 56 Y N 0.910 121.217 120.300 0.012 0.000 2.342 56 Y HA 0.631 5.181 4.550 -0.000 0.000 0.334 56 Y C 0.267 176.123 175.900 -0.073 0.000 1.067 56 Y CA -0.021 58.078 58.100 -0.001 0.000 1.128 56 Y CB 2.030 40.492 38.460 0.005 0.000 1.200 56 Y HN 0.448 nan 8.280 nan 0.000 0.464 57 T N 4.320 118.447 114.554 -0.711 0.000 2.956 57 T HA 0.637 4.987 4.350 -0.000 0.000 0.312 57 T C -1.671 172.619 174.700 -0.683 0.000 1.151 57 T CA -0.490 61.255 62.100 -0.591 0.000 1.024 57 T CB 0.607 69.312 68.868 -0.272 0.000 1.140 57 T HN 0.843 nan 8.240 nan 0.000 0.473 58 S N 2.988 118.425 115.700 -0.438 0.000 2.541 58 S HA 0.824 5.294 4.470 -0.000 0.000 0.271 58 S C -1.867 172.686 174.600 -0.078 0.000 1.133 58 S CA -0.737 57.420 58.200 -0.072 0.000 0.876 58 S CB 1.192 64.532 63.200 0.235 0.000 1.105 58 S HN 0.630 nan 8.310 nan 0.000 0.470 59 Y N 0.454 120.874 120.300 0.200 0.000 2.570 59 Y HA 0.773 5.323 4.550 -0.000 0.000 0.345 59 Y C 0.537 176.430 175.900 -0.010 0.000 1.014 59 Y CA -0.890 57.166 58.100 -0.074 0.000 1.063 59 Y CB 1.760 40.176 38.460 -0.073 0.000 1.272 59 Y HN 1.061 nan 8.280 nan 0.000 0.477 60 A N 0.941 123.665 122.820 -0.160 0.000 2.354 60 A HA 0.237 4.557 4.320 -0.000 0.000 0.269 60 A C 0.572 178.191 177.584 0.059 0.000 1.109 60 A CA -0.415 51.672 52.037 0.084 0.000 0.800 60 A CB 0.131 19.106 19.000 -0.041 0.000 1.045 60 A HN 0.899 nan 8.150 nan 0.000 0.489 61 D N 1.373 121.837 120.400 0.107 0.000 2.133 61 D HA -0.207 4.433 4.640 -0.000 0.000 0.192 61 D C 2.306 178.595 176.300 -0.018 0.000 1.001 61 D CA 2.455 56.486 54.000 0.050 0.000 0.844 61 D CB -0.336 40.501 40.800 0.062 0.000 0.944 61 D HN 0.695 nan 8.370 nan 0.000 0.447 62 S N -0.702 114.978 115.700 -0.033 0.000 2.465 62 S HA -0.100 4.370 4.470 -0.000 0.000 0.241 62 S C 1.876 176.370 174.600 -0.177 0.000 1.000 62 S CA 0.775 58.929 58.200 -0.077 0.000 0.964 62 S CB -0.087 63.077 63.200 -0.059 0.000 0.763 62 S HN 0.142 nan 8.310 nan 0.000 0.512 63 V N 0.383 120.150 119.914 -0.246 0.000 3.455 63 V HA 0.267 4.387 4.120 -0.000 0.000 0.250 63 V C 0.933 176.841 176.094 -0.309 0.000 1.230 63 V CA -0.140 61.881 62.300 -0.465 0.000 1.105 63 V CB -0.100 31.292 31.823 -0.718 0.000 0.850 63 V HN 0.398 nan 8.190 nan 0.000 0.461 64 K N 0.852 121.145 120.400 -0.179 0.000 2.530 64 K HA 0.170 4.490 4.320 -0.000 0.000 0.280 64 K C 1.228 177.710 176.600 -0.197 0.000 1.004 64 K CA 1.306 57.480 56.287 -0.189 0.000 1.071 64 K CB 0.065 32.531 32.500 -0.056 0.000 0.876 64 K HN 0.438 nan 8.250 nan 0.000 0.487 65 G N 3.916 112.553 108.800 -0.273 0.000 2.284 65 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.230 65 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.230 65 G C 0.949 175.777 174.900 -0.120 0.000 1.021 65 G CA 0.380 45.376 45.100 -0.173 0.000 0.619 65 G HN 0.688 nan 8.290 nan 0.000 0.510 66 R N -1.001 119.448 120.500 -0.085 0.000 2.142 66 R HA 0.395 4.735 4.340 -0.000 0.000 0.204 66 R C 0.677 177.118 176.300 0.236 0.000 1.059 66 R CA 0.381 56.519 56.100 0.063 0.000 1.055 66 R CB 0.140 30.499 30.300 0.098 0.000 0.976 66 R HN 0.282 nan 8.270 nan 0.000 0.483 67 F N 1.035 120.884 119.950 -0.168 0.000 2.411 67 F HA 0.394 4.921 4.527 -0.000 0.000 0.324 67 F C 0.322 176.040 175.800 -0.137 0.000 1.086 67 F CA -0.947 56.982 58.000 -0.117 0.000 1.028 67 F CB 1.394 40.375 39.000 -0.032 0.000 1.284 67 F HN -0.276 nan 8.300 nan 0.000 0.501 68 T N 2.639 117.315 114.554 0.204 0.000 3.335 68 T HA 0.431 4.781 4.350 -0.000 0.000 0.321 68 T C -0.417 174.438 174.700 0.258 0.000 0.960 68 T CA -0.439 61.807 62.100 0.243 0.000 1.034 68 T CB 0.655 69.566 68.868 0.072 0.000 1.040 68 T HN 0.235 nan 8.240 nan 0.000 0.454 69 I N 3.609 124.392 120.570 0.355 0.000 2.474 69 I HA 0.447 4.617 4.170 -0.000 0.000 0.287 69 I C 0.814 177.045 176.117 0.190 0.000 1.048 69 I CA -0.105 61.312 61.300 0.195 0.000 1.383 69 I CB 0.996 39.061 38.000 0.109 0.000 1.412 69 I HN 0.684 nan 8.210 nan 0.000 0.531 70 S N 4.496 120.337 115.700 0.235 0.000 2.697 70 S HA 0.942 5.412 4.470 -0.000 0.000 0.289 70 S C -0.822 173.985 174.600 0.344 0.000 1.149 70 S CA -0.896 57.448 58.200 0.239 0.000 0.850 70 S CB 2.413 65.729 63.200 0.194 0.000 1.151 70 S HN 0.794 nan 8.310 nan 0.000 0.491 71 A N 0.590 123.604 122.820 0.323 0.000 2.465 71 A HA 0.608 4.928 4.320 -0.000 0.000 0.292 71 A C -1.741 176.051 177.584 0.347 0.000 1.041 71 A CA -0.531 51.741 52.037 0.392 0.000 0.718 71 A CB 1.332 20.549 19.000 0.362 0.000 1.266 71 A HN 0.725 nan 8.150 nan 0.000 0.403 72 D N 2.887 123.533 120.400 0.411 0.000 2.456 72 D HA 0.292 4.932 4.640 -0.000 0.000 0.219 72 D C 1.189 177.652 176.300 0.271 0.000 1.126 72 D CA 0.260 54.440 54.000 0.301 0.000 0.890 72 D CB 0.894 41.901 40.800 0.345 0.000 1.025 72 D HN 0.457 nan 8.370 nan 0.000 0.511 73 T N 0.938 115.612 114.554 0.201 0.000 2.759 73 T HA -0.208 4.142 4.350 -0.000 0.000 0.269 73 T C 1.929 176.703 174.700 0.123 0.000 1.042 73 T CA 1.571 63.765 62.100 0.156 0.000 1.140 73 T CB -0.011 68.860 68.868 0.004 0.000 0.864 73 T HN 0.401 nan 8.240 nan 0.000 0.455 74 S N 0.978 116.728 115.700 0.083 0.000 2.359 74 S HA -0.194 4.276 4.470 -0.000 0.000 0.222 74 S C 1.965 176.593 174.600 0.047 0.000 1.038 74 S CA 1.509 59.740 58.200 0.052 0.000 1.051 74 S CB -0.230 62.996 63.200 0.043 0.000 0.944 74 S HN 0.259 nan 8.310 nan 0.000 0.433 75 K N 1.497 121.935 120.400 0.064 0.000 2.439 75 K HA 0.214 4.534 4.320 -0.000 0.000 0.197 75 K C 0.707 177.281 176.600 -0.043 0.000 1.041 75 K CA 0.287 56.588 56.287 0.024 0.000 0.970 75 K CB -0.425 32.112 32.500 0.062 0.000 0.773 75 K HN 0.590 nan 8.250 nan 0.000 0.479 76 N N 0.417 119.117 118.700 -0.000 0.000 2.783 76 N HA -0.156 4.583 4.740 -0.000 0.000 0.247 76 N C -1.364 173.812 175.510 -0.556 0.000 1.089 76 N CA 0.798 53.788 53.050 -0.100 0.000 0.690 76 N CB -0.724 37.670 38.487 -0.155 0.000 0.991 76 N HN 0.109 nan 8.380 nan 0.000 0.552 77 T N 0.018 114.222 114.554 -0.584 0.000 2.916 77 T HA 0.665 5.015 4.350 -0.000 0.000 0.298 77 T C -0.473 173.785 174.700 -0.736 0.000 1.031 77 T CA -0.220 61.426 62.100 -0.757 0.000 0.993 77 T CB 2.096 70.647 68.868 -0.527 0.000 1.045 77 T HN 0.342 nan 8.240 nan 0.000 0.454 78 A N 2.283 124.675 122.820 -0.713 0.000 2.325 78 A HA 0.884 5.204 4.320 -0.000 0.000 0.333 78 A C -1.653 175.770 177.584 -0.269 0.000 1.155 78 A CA -0.637 51.280 52.037 -0.201 0.000 0.814 78 A CB 0.706 19.749 19.000 0.072 0.000 1.206 78 A HN 0.788 nan 8.150 nan 0.000 0.482 79 Y N 0.067 120.541 120.300 0.290 0.000 2.477 79 Y HA 0.579 5.129 4.550 -0.000 0.000 0.347 79 Y C -0.541 175.417 175.900 0.098 0.000 0.981 79 Y CA -0.804 57.411 58.100 0.192 0.000 1.033 79 Y CB 2.199 40.702 38.460 0.072 0.000 1.245 79 Y HN 0.553 nan 8.280 nan 0.000 0.455 80 L N 3.522 124.710 121.223 -0.059 0.000 2.342 80 L HA 0.531 4.871 4.340 -0.000 0.000 0.276 80 L C -0.825 175.818 176.870 -0.379 0.000 0.997 80 L CA -0.648 53.934 54.840 -0.430 0.000 0.838 80 L CB 1.184 42.473 42.059 -1.282 0.000 1.224 80 L HN 0.679 nan 8.230 nan 0.000 0.416 81 Q N 4.582 124.234 119.800 -0.247 0.000 2.235 81 Q HA 0.848 5.188 4.340 -0.000 0.000 0.250 81 Q C -1.803 173.931 176.000 -0.442 0.000 0.909 81 Q CA -0.023 55.616 55.803 -0.273 0.000 0.910 81 Q CB 1.226 29.878 28.738 -0.143 0.000 1.223 81 Q HN 0.722 nan 8.270 nan 0.000 0.432 82 L N 2.796 124.050 121.223 0.051 0.000 2.700 82 L HA 0.518 4.858 4.340 -0.000 0.000 0.255 82 L C -0.665 176.249 176.870 0.073 0.000 0.933 82 L CA -0.693 54.197 54.840 0.083 0.000 0.920 82 L CB 2.084 44.163 42.059 0.033 0.000 1.472 82 L HN 0.648 nan 8.230 nan 0.000 0.426 83 R N 0.313 120.868 120.500 0.092 0.000 2.943 83 R HA 0.715 5.055 4.340 -0.000 0.000 0.246 83 R C 0.740 177.088 176.300 0.080 0.000 1.201 83 R CA -0.216 55.927 56.100 0.071 0.000 1.056 83 R CB 1.446 31.782 30.300 0.060 0.000 1.243 83 R HN 0.756 nan 8.270 nan 0.000 0.498 84 A N 1.064 123.925 122.820 0.069 0.000 1.933 84 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 84 A C 1.756 179.390 177.584 0.084 0.000 1.175 84 A CA 1.676 53.759 52.037 0.076 0.000 0.628 84 A CB -0.511 18.527 19.000 0.063 0.000 0.814 84 A HN 0.836 nan 8.150 nan 0.000 0.444 85 E N 0.137 120.382 120.200 0.074 0.000 2.268 85 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 85 E C 0.346 177.006 176.600 0.099 0.000 0.995 85 E CA 1.308 57.752 56.400 0.073 0.000 0.836 85 E CB -0.576 29.155 29.700 0.052 0.000 0.763 85 E HN 0.494 nan 8.360 nan 0.000 0.491 86 D N 1.439 121.918 120.400 0.132 0.000 2.371 86 D HA -0.023 4.616 4.640 -0.000 0.000 0.221 86 D C 0.013 176.468 176.300 0.258 0.000 0.986 86 D CA 0.611 54.744 54.000 0.222 0.000 0.899 86 D CB -0.294 40.663 40.800 0.262 0.000 0.902 86 D HN 0.066 nan 8.370 nan 0.000 0.530 87 T N 1.272 115.931 114.554 0.174 0.000 2.829 87 T HA 0.431 4.780 4.350 -0.000 0.000 0.293 87 T C 0.259 175.052 174.700 0.155 0.000 0.970 87 T CA 0.152 62.350 62.100 0.164 0.000 1.168 87 T CB 0.621 69.563 68.868 0.123 0.000 0.911 87 T HN 0.159 nan 8.240 nan 0.000 0.535 88 A N 3.229 126.165 122.820 0.193 0.000 2.483 88 A HA 0.647 4.967 4.320 -0.000 0.000 0.294 88 A C -1.292 176.339 177.584 0.079 0.000 1.077 88 A CA -0.818 51.261 52.037 0.070 0.000 0.633 88 A CB 0.848 19.783 19.000 -0.109 0.000 1.318 88 A HN 0.548 nan 8.150 nan 0.000 0.455 89 V N 0.792 120.656 119.914 -0.083 0.000 2.370 89 V HA 0.452 4.572 4.120 -0.000 0.000 0.279 89 V C -1.270 174.612 176.094 -0.354 0.000 1.029 89 V CA -0.172 62.030 62.300 -0.163 0.000 0.870 89 V CB 0.574 32.233 31.823 -0.274 0.000 0.984 89 V HN 0.630 nan 8.190 nan 0.000 0.451 90 Y N 4.450 124.624 120.300 -0.209 0.000 2.353 90 Y HA 0.544 5.094 4.550 -0.000 0.000 0.340 90 Y C -0.198 175.735 175.900 0.054 0.000 0.972 90 Y CA -0.548 57.557 58.100 0.009 0.000 1.157 90 Y CB 0.973 39.512 38.460 0.131 0.000 1.157 90 Y HN 0.545 nan 8.280 nan 0.000 0.495 91 Y N 2.208 122.783 120.300 0.457 0.000 2.360 91 Y HA 0.497 5.047 4.550 -0.000 0.000 0.337 91 Y C 0.274 176.260 175.900 0.142 0.000 1.039 91 Y CA -1.211 57.100 58.100 0.351 0.000 1.109 91 Y CB 1.148 39.898 38.460 0.483 0.000 1.201 91 Y HN 0.632 nan 8.280 nan 0.000 0.458 92 c N 1.078 119.617 118.600 -0.101 0.000 2.376 92 c HA 0.994 5.564 4.570 -0.000 0.000 0.335 92 c C -0.100 173.788 174.090 -0.338 0.000 1.229 92 c CA -0.731 55.218 56.329 -0.633 0.000 1.867 92 c CB -0.003 41.727 42.510 -1.300 0.000 2.319 92 c HN 0.976 nan 8.230 nan 0.000 0.515 93 A N 3.209 125.777 122.820 -0.420 0.000 2.455 93 A HA 0.853 5.173 4.320 -0.000 0.000 0.300 93 A C -0.343 177.073 177.584 -0.280 0.000 1.040 93 A CA -0.730 50.992 52.037 -0.525 0.000 0.697 93 A CB 1.106 19.265 19.000 -1.402 0.000 1.265 93 A HN 1.207 nan 8.150 nan 0.000 0.407 94 R N 0.853 121.258 120.500 -0.158 0.000 2.560 94 R HA 0.537 4.877 4.340 -0.000 0.000 0.270 94 R C -0.840 175.464 176.300 0.007 0.000 1.074 94 R CA -0.236 55.849 56.100 -0.025 0.000 1.140 94 R CB 0.318 30.571 30.300 -0.079 0.000 1.073 94 R HN 0.828 nan 8.270 nan 0.000 0.527 95 Y N 2.827 123.091 120.300 -0.060 0.000 2.320 95 Y HA 0.318 4.868 4.550 -0.000 0.000 0.334 95 Y C -1.152 174.782 175.900 0.056 0.000 1.055 95 Y CA -0.832 57.234 58.100 -0.057 0.000 1.143 95 Y CB 0.693 39.076 38.460 -0.129 0.000 1.193 95 Y HN 0.673 nan 8.280 nan 0.000 0.477 96 Y N 3.722 123.692 120.300 -0.551 0.000 2.593 96 Y HA 0.568 5.118 4.550 -0.000 0.000 0.330 96 Y C 0.702 176.209 175.900 -0.655 0.000 1.223 96 Y CA -0.701 57.136 58.100 -0.438 0.000 1.350 96 Y CB 0.838 39.135 38.460 -0.271 0.000 1.499 96 Y HN 0.808 nan 8.280 nan 0.000 0.554 97 G N 1.099 109.411 108.800 -0.814 0.000 2.202 97 G HA2 0.211 4.171 3.960 -0.000 0.000 0.251 97 G HA3 0.211 4.171 3.960 -0.000 0.000 0.251 97 G C 0.581 175.269 174.900 -0.354 0.000 1.219 97 G CA 0.784 45.556 45.100 -0.546 0.000 0.943 97 G HN 1.049 nan 8.290 nan 0.000 0.465 98 T N 0.006 114.420 114.554 -0.232 0.000 4.386 98 T HA -0.030 4.320 4.350 -0.000 0.000 0.320 98 T C 0.876 175.516 174.700 -0.099 0.000 0.916 98 T CA 2.151 64.204 62.100 -0.079 0.000 2.028 98 T CB -1.406 67.424 68.868 -0.063 0.000 1.935 98 T HN 2.913 nan 8.240 nan 0.000 0.894 99 G N -0.111 108.465 108.800 -0.374 0.000 2.653 99 G HA2 0.312 4.272 3.960 -0.000 0.000 0.656 99 G HA3 0.312 4.272 3.960 -0.000 0.000 0.656 99 G C -1.067 173.652 174.900 -0.302 0.000 1.419 99 G CA -0.402 44.563 45.100 -0.226 0.000 0.862 99 G HN 0.573 nan 8.290 nan 0.000 0.639 100 M N 2.154 121.781 119.600 0.046 0.000 2.259 100 M HA 0.398 4.878 4.480 -0.000 0.000 0.304 100 M C 0.686 176.991 176.300 0.009 0.000 1.019 100 M CA -0.846 54.429 55.300 -0.042 0.000 0.922 100 M CB 2.098 34.518 32.600 -0.300 0.000 1.600 100 M HN 0.708 nan 8.290 nan 0.000 0.433 101 D N 1.522 121.844 120.400 -0.131 0.000 2.369 101 D HA -0.021 4.619 4.640 -0.000 0.000 0.231 101 D C -0.268 175.864 176.300 -0.279 0.000 0.967 101 D CA 1.063 54.866 54.000 -0.328 0.000 0.905 101 D CB 0.053 40.469 40.800 -0.641 0.000 1.044 101 D HN 0.461 nan 8.370 nan 0.000 0.487 102 Y N -0.496 119.785 120.300 -0.031 0.000 2.328 102 Y HA 0.424 4.973 4.550 -0.000 0.000 0.337 102 Y C -0.618 175.298 175.900 0.027 0.000 0.966 102 Y CA -1.167 56.950 58.100 0.028 0.000 1.136 102 Y CB 1.200 39.614 38.460 -0.078 0.000 1.170 102 Y HN -0.168 nan 8.280 nan 0.000 0.470 103 W N 1.373 122.709 121.300 0.061 0.000 2.639 103 W HA 0.668 5.328 4.660 -0.000 0.000 0.347 103 W C 0.359 176.909 176.519 0.051 0.000 1.067 103 W CA -1.202 56.153 57.345 0.015 0.000 1.218 103 W CB 1.320 30.718 29.460 -0.102 0.000 1.393 103 W HN 0.640 nan 8.180 nan 0.000 0.557 104 G N 0.767 109.740 108.800 0.288 0.000 2.572 104 G HA2 0.279 4.239 3.960 -0.000 0.000 0.261 104 G HA3 0.279 4.239 3.960 -0.000 0.000 0.261 104 G C 0.459 175.549 174.900 0.317 0.000 1.197 104 G CA -0.406 44.836 45.100 0.236 0.000 0.870 104 G HN 0.547 nan 8.290 nan 0.000 0.548 105 Q N -0.070 119.871 119.800 0.234 0.000 2.181 105 Q HA 0.257 4.597 4.340 -0.000 0.000 0.205 105 Q C 1.235 177.443 176.000 0.347 0.000 0.980 105 Q CA 0.771 56.712 55.803 0.230 0.000 0.862 105 Q CB -0.584 28.237 28.738 0.138 0.000 0.905 105 Q HN 1.772 nan 8.270 nan 0.000 0.429 106 G N -0.015 108.990 108.800 0.341 0.000 3.039 106 G HA2 0.008 3.968 3.960 -0.000 0.000 0.686 106 G HA3 0.008 3.968 3.960 -0.000 0.000 0.686 106 G C -0.405 174.546 174.900 0.086 0.000 1.066 106 G CA -0.415 44.818 45.100 0.223 0.000 0.774 106 G HN 0.559 nan 8.290 nan 0.000 0.591 107 T N 1.127 115.728 114.554 0.078 0.000 2.895 107 T HA 0.706 5.056 4.350 -0.000 0.000 0.283 107 T C 0.351 175.078 174.700 0.045 0.000 1.014 107 T CA -1.032 61.104 62.100 0.060 0.000 1.037 107 T CB 2.353 71.267 68.868 0.077 0.000 1.006 107 T HN 1.217 nan 8.240 nan 0.000 0.468 108 L N 3.441 124.671 121.223 0.012 0.000 2.255 108 L HA 0.489 4.829 4.340 -0.000 0.000 0.289 108 L C -1.060 175.818 176.870 0.013 0.000 1.046 108 L CA -0.620 54.228 54.840 0.014 0.000 0.816 108 L CB 0.621 42.661 42.059 -0.032 0.000 1.197 108 L HN 0.573 nan 8.230 nan 0.000 0.427 109 V N 4.499 124.458 119.914 0.075 0.000 2.350 109 V HA 0.297 4.417 4.120 -0.000 0.000 0.276 109 V C 0.472 176.601 176.094 0.058 0.000 1.028 109 V CA -0.358 61.950 62.300 0.013 0.000 0.860 109 V CB 1.428 33.194 31.823 -0.095 0.000 0.990 109 V HN 0.836 nan 8.190 nan 0.000 0.453 110 T N 5.257 119.823 114.554 0.021 0.000 2.864 110 T HA 0.471 4.821 4.350 -0.000 0.000 0.310 110 T C -0.680 174.065 174.700 0.075 0.000 1.040 110 T CA -0.361 61.768 62.100 0.048 0.000 0.977 110 T CB 0.822 69.687 68.868 -0.005 0.000 0.976 110 T HN 0.320 nan 8.240 nan 0.000 0.459 111 V N 5.145 125.116 119.914 0.096 0.000 2.389 111 V HA 0.656 4.776 4.120 -0.000 0.000 0.264 111 V C 0.432 176.603 176.094 0.129 0.000 1.049 111 V CA -0.179 62.179 62.300 0.095 0.000 0.932 111 V CB 0.735 32.609 31.823 0.085 0.000 1.011 111 V HN 0.935 nan 8.190 nan 0.000 0.475 112 S N 2.686 118.474 115.700 0.146 0.000 2.552 112 S HA 0.335 4.805 4.470 -0.000 0.000 0.272 112 S C 0.718 175.389 174.600 0.117 0.000 1.150 112 S CA 0.045 58.341 58.200 0.160 0.000 0.849 112 S CB 2.084 65.460 63.200 0.293 0.000 1.113 112 S HN 0.816 nan 8.310 nan 0.000 0.458 113 S N 1.711 117.449 115.700 0.063 0.000 2.562 113 S HA 0.388 4.857 4.470 -0.000 0.000 0.221 113 S C 0.963 175.565 174.600 0.003 0.000 0.975 113 S CA 0.243 58.461 58.200 0.031 0.000 0.918 113 S CB -0.311 62.895 63.200 0.010 0.000 0.772 113 S HN 1.045 nan 8.310 nan 0.000 0.531 114 A N 1.977 124.777 122.820 -0.034 0.000 2.386 114 A HA 0.578 4.898 4.320 -0.000 0.000 0.246 114 A C 0.662 178.203 177.584 -0.072 0.000 1.089 114 A CA -0.416 51.520 52.037 -0.168 0.000 0.790 114 A CB 0.025 18.704 19.000 -0.536 0.000 1.042 114 A HN 0.368 nan 8.150 nan 0.000 0.497 115 S N -0.543 115.092 115.700 -0.109 0.000 2.624 115 S HA 0.424 4.894 4.470 -0.000 0.000 0.263 115 S C 0.228 174.900 174.600 0.120 0.000 1.287 115 S CA -0.326 57.876 58.200 0.003 0.000 0.990 115 S CB 0.782 63.971 63.200 -0.017 0.000 0.950 115 S HN 0.720 nan 8.310 nan 0.000 0.561 116 T N 3.017 117.672 114.554 0.168 0.000 2.767 116 T HA 0.375 4.725 4.350 -0.000 0.000 0.288 116 T C -0.235 174.575 174.700 0.184 0.000 0.963 116 T CA -0.504 61.749 62.100 0.255 0.000 1.019 116 T CB 0.411 69.400 68.868 0.203 0.000 0.923 116 T HN 0.194 nan 8.240 nan 0.000 0.468 117 K N 2.003 122.536 120.400 0.221 0.000 2.397 117 K HA 0.530 4.850 4.320 -0.000 0.000 0.253 117 K C 0.210 176.813 176.600 0.005 0.000 0.932 117 K CA -0.553 55.802 56.287 0.113 0.000 0.795 117 K CB 2.153 34.719 32.500 0.110 0.000 1.159 117 K HN 0.796 nan 8.250 nan 0.000 0.424 118 G N 3.510 112.278 108.800 -0.053 0.000 2.476 118 G HA2 0.372 4.331 3.960 -0.000 0.000 0.269 118 G HA3 0.372 4.331 3.960 -0.000 0.000 0.269 118 G C -2.366 172.456 174.900 -0.130 0.000 1.195 118 G CA -0.868 44.120 45.100 -0.187 0.000 0.843 118 G HN 0.272 nan 8.290 nan 0.000 0.545 119 P HA 0.253 nan 4.420 nan 0.000 0.277 119 P C -0.402 176.830 177.300 -0.113 0.000 1.240 119 P CA -0.401 62.666 63.100 -0.054 0.000 0.798 119 P CB 1.449 33.109 31.700 -0.066 0.000 0.979 120 S N 0.638 116.253 115.700 -0.142 0.000 2.525 120 S HA 0.384 4.854 4.470 -0.000 0.000 0.278 120 S C 0.038 174.272 174.600 -0.610 0.000 1.234 120 S CA -0.614 57.361 58.200 -0.375 0.000 1.058 120 S CB 0.698 63.683 63.200 -0.358 0.000 0.983 120 S HN 0.225 nan 8.310 nan 0.000 0.495 121 V N 4.217 123.721 119.914 -0.683 0.000 2.378 121 V HA 0.502 4.622 4.120 -0.000 0.000 0.288 121 V C -1.148 174.605 176.094 -0.568 0.000 1.016 121 V CA -0.580 61.418 62.300 -0.504 0.000 0.840 121 V CB 0.294 31.969 31.823 -0.246 0.000 0.994 121 V HN 0.735 nan 8.190 nan 0.000 0.431 122 F N 6.160 126.135 119.950 0.042 0.000 2.495 122 F HA 0.654 5.181 4.527 -0.000 0.000 0.327 122 F C -2.189 173.650 175.800 0.065 0.000 1.103 122 F CA -3.059 54.969 58.000 0.048 0.000 0.949 122 F CB 1.904 40.932 39.000 0.046 0.000 1.142 122 F HN 0.271 nan 8.300 nan 0.000 0.457 123 P HA 0.246 nan 4.420 nan 0.000 0.280 123 P C -0.893 176.520 177.300 0.187 0.000 1.244 123 P CA -0.226 62.993 63.100 0.198 0.000 0.784 123 P CB 1.291 33.092 31.700 0.168 0.000 0.913 124 L N 2.556 123.892 121.223 0.189 0.000 2.315 124 L HA 0.436 4.775 4.340 -0.000 0.000 0.278 124 L C 0.948 177.890 176.870 0.119 0.000 1.088 124 L CA -0.744 54.182 54.840 0.145 0.000 0.899 124 L CB 0.372 42.521 42.059 0.150 0.000 1.277 124 L HN 0.365 nan 8.230 nan 0.000 0.431 125 A N 5.754 128.632 122.820 0.097 0.000 2.401 125 A HA 0.638 4.958 4.320 -0.000 0.000 0.259 125 A C -1.943 175.672 177.584 0.052 0.000 1.103 125 A CA -1.005 51.081 52.037 0.080 0.000 0.789 125 A CB -0.109 18.937 19.000 0.075 0.000 1.035 125 A HN 0.448 nan 8.150 nan 0.000 0.491 126 P HA 0.272 nan 4.420 nan 0.000 0.274 126 P C 0.293 177.605 177.300 0.021 0.000 1.256 126 P CA -0.164 62.945 63.100 0.016 0.000 0.795 126 P CB 1.527 33.226 31.700 -0.002 0.000 1.038 127 S N -0.294 115.414 115.700 0.013 0.000 4.311 127 S HA 0.471 4.941 4.470 -0.000 0.000 0.200 127 S C 0.415 175.022 174.600 0.012 0.000 1.007 127 S CA -0.239 57.969 58.200 0.014 0.000 1.754 127 S CB -0.156 63.051 63.200 0.011 0.000 0.728 127 S HN 0.567 nan 8.310 nan 0.000 0.760 135 T N 1.438 115.987 114.554 -0.009 0.000 2.824 135 T HA 0.754 5.104 4.350 -0.000 0.000 0.282 135 T C -0.362 174.323 174.700 -0.024 0.000 0.993 135 T CA 0.365 62.455 62.100 -0.017 0.000 0.967 135 T CB 1.881 70.739 68.868 -0.018 0.000 0.960 135 T HN 0.953 nan 8.240 nan 0.000 0.441 136 A N 2.218 125.015 122.820 -0.039 0.000 2.324 136 A HA 0.909 5.229 4.320 -0.000 0.000 0.330 136 A C -0.109 177.423 177.584 -0.087 0.000 1.165 136 A CA -0.839 51.169 52.037 -0.049 0.000 0.813 136 A CB 0.822 19.797 19.000 -0.041 0.000 1.197 136 A HN 1.071 nan 8.150 nan 0.000 0.484 137 A N 1.441 124.217 122.820 -0.073 0.000 2.340 137 A HA 0.856 5.176 4.320 -0.000 0.000 0.331 137 A C -0.638 176.888 177.584 -0.096 0.000 1.140 137 A CA -0.426 51.556 52.037 -0.092 0.000 0.801 137 A CB 0.669 19.646 19.000 -0.037 0.000 1.234 137 A HN 2.044 nan 8.150 nan 0.000 0.469 138 L N -1.128 120.007 121.223 -0.147 0.000 2.720 138 L HA 1.061 5.401 4.340 -0.000 0.000 0.261 138 L C -0.117 176.708 176.870 -0.075 0.000 1.046 138 L CA 0.099 54.882 54.840 -0.094 0.000 0.886 138 L CB 1.286 43.268 42.059 -0.129 0.000 1.493 138 L HN 1.472 nan 8.230 nan 0.000 0.407 139 G N -1.415 107.464 108.800 0.130 0.000 2.489 139 G HA2 0.556 4.516 3.960 -0.000 0.000 0.305 139 G HA3 0.556 4.516 3.960 -0.000 0.000 0.305 139 G C -2.021 173.172 174.900 0.489 0.000 1.311 139 G CA -0.332 44.995 45.100 0.378 0.000 0.813 139 G HN 0.807 nan 8.290 nan 0.000 0.480 140 c N -0.431 118.447 118.600 0.462 0.000 2.455 140 c HA 0.749 5.319 4.570 -0.000 0.000 0.320 140 c C -0.434 173.783 174.090 0.212 0.000 1.226 140 c CA -0.506 55.968 56.329 0.242 0.000 1.569 140 c CB 0.754 43.289 42.510 0.042 0.000 2.200 140 c HN 0.738 nan 8.230 nan 0.000 0.491 141 L N 4.748 126.085 121.223 0.190 0.000 2.272 141 L HA 0.636 4.976 4.340 -0.000 0.000 0.289 141 L C -0.528 176.428 176.870 0.144 0.000 1.032 141 L CA 0.223 55.184 54.840 0.201 0.000 0.810 141 L CB 1.252 43.469 42.059 0.263 0.000 1.205 141 L HN 0.506 nan 8.230 nan 0.000 0.422 142 V N 5.804 125.806 119.914 0.148 0.000 2.257 142 V HA 0.383 4.503 4.120 -0.000 0.000 0.269 142 V C 0.145 176.377 176.094 0.230 0.000 1.040 142 V CA -0.662 61.709 62.300 0.119 0.000 0.813 142 V CB 0.524 32.411 31.823 0.106 0.000 1.065 142 V HN 0.705 nan 8.190 nan 0.000 0.457 143 K N 2.673 123.175 120.400 0.169 0.000 2.123 143 K HA 0.394 4.714 4.320 -0.000 0.000 0.259 143 K C -0.561 176.140 176.600 0.169 0.000 0.960 143 K CA -0.497 55.910 56.287 0.199 0.000 0.872 143 K CB 0.836 33.503 32.500 0.279 0.000 1.079 143 K HN 0.604 nan 8.250 nan 0.000 0.440 144 D N 2.250 122.712 120.400 0.103 0.000 3.357 144 D HA -0.221 4.419 4.640 -0.000 0.000 0.238 144 D C -1.391 174.977 176.300 0.114 0.000 1.126 144 D CA 1.304 55.339 54.000 0.059 0.000 0.984 144 D CB -1.042 39.803 40.800 0.075 0.000 0.925 144 D HN 0.537 nan 8.370 nan 0.000 0.414 145 Y N -0.958 119.400 120.300 0.096 0.000 2.615 145 Y HA 0.811 5.361 4.550 -0.000 0.000 0.341 145 Y C -1.366 174.714 175.900 0.300 0.000 1.089 145 Y CA -1.613 56.519 58.100 0.054 0.000 1.049 145 Y CB 1.731 40.112 38.460 -0.132 0.000 1.296 145 Y HN 0.018 nan 8.280 nan 0.000 0.470 146 F N 2.901 123.067 119.950 0.359 0.000 2.672 146 F HA 0.680 5.207 4.527 -0.000 0.000 0.311 146 F C -3.053 173.006 175.800 0.433 0.000 1.113 146 F CA -1.942 56.307 58.000 0.416 0.000 0.996 146 F CB 2.303 41.431 39.000 0.213 0.000 1.286 146 F HN 0.443 nan 8.300 nan 0.000 0.441 147 P HA 0.258 nan 4.420 nan 0.000 0.321 147 P C -0.927 176.298 177.300 -0.125 0.000 1.304 147 P CA -0.224 62.375 63.100 -0.835 0.000 0.759 147 P CB 0.884 32.011 31.700 -0.956 0.000 1.385 148 E N 0.155 120.156 120.200 -0.331 0.000 2.408 148 E HA 0.184 4.534 4.350 -0.000 0.000 0.259 148 E C -1.821 174.654 176.600 -0.209 0.000 1.110 148 E CA -0.739 55.518 56.400 -0.239 0.000 0.929 148 E CB -0.440 29.035 29.700 -0.374 0.000 0.971 148 E HN 0.413 nan 8.360 nan 0.000 0.438 149 P HA 0.356 nan 4.420 nan 0.000 0.288 149 P C -0.959 176.199 177.300 -0.237 0.000 1.300 149 P CA -0.698 62.303 63.100 -0.165 0.000 0.910 149 P CB 1.324 32.946 31.700 -0.129 0.000 1.256 150 V N 0.479 120.264 119.914 -0.216 0.000 2.555 150 V HA 0.513 4.633 4.120 -0.000 0.000 0.302 150 V C 0.291 176.301 176.094 -0.140 0.000 1.038 150 V CA -0.350 61.794 62.300 -0.260 0.000 0.887 150 V CB 1.750 33.286 31.823 -0.479 0.000 0.991 150 V HN 0.827 nan 8.190 nan 0.000 0.434 151 T N 2.037 116.516 114.554 -0.125 0.000 2.823 151 T HA 0.820 5.170 4.350 -0.000 0.000 0.279 151 T C -0.811 173.834 174.700 -0.091 0.000 0.998 151 T CA -0.648 61.403 62.100 -0.083 0.000 0.994 151 T CB 1.604 70.429 68.868 -0.072 0.000 0.960 151 T HN 0.336 nan 8.240 nan 0.000 0.448 152 V N 3.042 122.913 119.914 -0.072 0.000 2.656 152 V HA 0.829 4.949 4.120 -0.000 0.000 0.307 152 V C -0.081 175.955 176.094 -0.098 0.000 1.051 152 V CA -0.805 61.423 62.300 -0.120 0.000 0.893 152 V CB 1.869 33.630 31.823 -0.103 0.000 0.999 152 V HN 1.290 nan 8.190 nan 0.000 0.426 153 S N 2.100 117.696 115.700 -0.173 0.000 2.588 153 S HA 0.783 5.253 4.470 -0.000 0.000 0.275 153 S C -1.792 172.688 174.600 -0.199 0.000 1.130 153 S CA -0.858 57.295 58.200 -0.079 0.000 0.855 153 S CB 1.625 64.812 63.200 -0.021 0.000 1.116 153 S HN 0.527 nan 8.310 nan 0.000 0.472 154 W N 1.404 122.717 121.300 0.021 0.000 2.478 154 W HA 0.550 5.210 4.660 -0.000 0.000 0.318 154 W C 0.185 176.733 176.519 0.048 0.000 1.062 154 W CA -0.217 57.155 57.345 0.046 0.000 1.210 154 W CB 0.738 30.233 29.460 0.059 0.000 1.325 154 W HN 0.832 nan 8.180 nan 0.000 0.496 155 N N 2.229 121.081 118.700 0.254 0.000 2.716 155 N HA -0.253 4.487 4.740 -0.000 0.000 0.250 155 N C 0.203 175.765 175.510 0.087 0.000 1.033 155 N CA 1.709 54.850 53.050 0.153 0.000 0.727 155 N CB -1.570 37.018 38.487 0.168 0.000 0.950 155 N HN 0.597 nan 8.380 nan 0.000 0.541 156 S N -3.396 112.333 115.700 0.048 0.000 3.476 156 S HA -0.177 4.293 4.470 -0.000 0.000 0.309 156 S C 1.298 175.918 174.600 0.032 0.000 1.222 156 S CA 1.862 60.075 58.200 0.022 0.000 0.922 156 S CB -1.552 61.657 63.200 0.015 0.000 1.023 156 S HN 1.621 nan 8.310 nan 0.000 0.591 157 G N -0.368 108.467 108.800 0.058 0.000 2.201 157 G HA2 0.006 3.966 3.960 -0.000 0.000 0.212 157 G HA3 0.006 3.966 3.960 -0.000 0.000 0.212 157 G C 0.673 175.613 174.900 0.065 0.000 0.994 157 G CA 0.707 45.841 45.100 0.057 0.000 0.644 157 G HN 1.713 nan 8.290 nan 0.000 0.508 158 A N -0.824 122.041 122.820 0.076 0.000 2.235 158 A HA 0.646 4.966 4.320 -0.000 0.000 0.208 158 A C 0.738 178.369 177.584 0.080 0.000 1.172 158 A CA 1.487 53.563 52.037 0.066 0.000 0.786 158 A CB 0.083 19.118 19.000 0.058 0.000 0.804 158 A HN 1.318 nan 8.150 nan 0.000 0.479 159 L N -0.625 120.665 121.223 0.112 0.000 2.439 159 L HA 0.519 4.858 4.340 -0.000 0.000 0.270 159 L C 0.574 177.493 176.870 0.081 0.000 0.972 159 L CA 0.712 55.613 54.840 0.101 0.000 0.836 159 L CB 2.029 44.179 42.059 0.152 0.000 1.255 159 L HN 0.190 nan 8.230 nan 0.000 0.404 160 T N -1.330 113.237 114.554 0.023 0.000 2.993 160 T HA 0.182 4.532 4.350 -0.000 0.000 0.260 160 T C 0.653 175.314 174.700 -0.067 0.000 0.939 160 T CA 0.394 62.489 62.100 -0.009 0.000 0.886 160 T CB 0.022 68.888 68.868 -0.004 0.000 1.209 160 T HN 0.464 nan 8.240 nan 0.000 0.518 161 S N 1.336 116.999 115.700 -0.061 0.000 2.488 161 S HA 0.460 4.930 4.470 -0.000 0.000 0.278 161 S C 1.487 176.010 174.600 -0.127 0.000 1.259 161 S CA 0.689 58.840 58.200 -0.082 0.000 1.061 161 S CB -0.551 62.620 63.200 -0.049 0.000 0.910 161 S HN 1.417 nan 8.310 nan 0.000 0.491 162 G N 3.262 111.964 108.800 -0.163 0.000 2.160 162 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.244 162 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.244 162 G C -0.076 174.663 174.900 -0.269 0.000 1.022 162 G CA 0.129 45.117 45.100 -0.187 0.000 0.741 162 G HN 0.910 nan 8.290 nan 0.000 0.508 163 V N 2.068 121.778 119.914 -0.340 0.000 2.427 163 V HA 0.566 4.686 4.120 -0.000 0.000 0.286 163 V C 0.043 175.858 176.094 -0.464 0.000 1.034 163 V CA -0.798 61.317 62.300 -0.308 0.000 0.893 163 V CB 1.560 33.288 31.823 -0.158 0.000 0.982 163 V HN 0.381 nan 8.190 nan 0.000 0.452 164 H N 2.361 121.351 119.070 -0.134 0.000 2.658 164 H HA 0.389 4.945 4.556 -0.000 0.000 0.337 164 H C -0.633 174.561 175.328 -0.223 0.000 1.009 164 H CA -0.423 55.469 56.048 -0.259 0.000 1.231 164 H CB 2.109 31.591 29.762 -0.466 0.000 1.508 164 H HN 0.496 nan 8.280 nan 0.000 0.517 165 T N 5.172 119.686 114.554 -0.067 0.000 2.801 165 T HA 0.249 4.599 4.350 -0.000 0.000 0.306 165 T C 0.337 175.028 174.700 -0.015 0.000 1.020 165 T CA -0.510 61.612 62.100 0.037 0.000 0.948 165 T CB -0.142 68.779 68.868 0.089 0.000 0.962 165 T HN 0.204 nan 8.240 nan 0.000 0.465 166 F N 3.824 123.859 119.950 0.142 0.000 2.450 166 F HA 0.318 4.845 4.527 -0.000 0.000 0.339 166 F C -1.451 174.414 175.800 0.107 0.000 1.146 166 F CA -1.973 56.096 58.000 0.114 0.000 1.267 166 F CB -0.003 39.058 39.000 0.102 0.000 1.178 166 F HN 0.345 nan 8.300 nan 0.000 0.585 167 P HA 0.105 nan 4.420 nan 0.000 0.267 167 P C -1.030 176.400 177.300 0.216 0.000 1.200 167 P CA -0.318 62.904 63.100 0.202 0.000 0.772 167 P CB 0.398 32.199 31.700 0.168 0.000 0.855 168 A N 2.542 125.475 122.820 0.188 0.000 2.477 168 A HA 0.344 4.664 4.320 -0.000 0.000 0.246 168 A C -0.080 177.645 177.584 0.236 0.000 1.078 168 A CA -0.144 52.027 52.037 0.224 0.000 0.770 168 A CB -0.171 18.937 19.000 0.179 0.000 1.011 168 A HN 0.370 nan 8.150 nan 0.000 0.494 169 V N 3.671 123.714 119.914 0.214 0.000 2.472 169 V HA 0.311 4.431 4.120 -0.000 0.000 0.290 169 V C 0.256 176.423 176.094 0.122 0.000 1.037 169 V CA -0.619 61.770 62.300 0.150 0.000 0.908 169 V CB 1.479 33.346 31.823 0.075 0.000 0.985 169 V HN 0.792 nan 8.190 nan 0.000 0.454 170 L N 4.681 125.927 121.223 0.039 0.000 2.260 170 L HA 0.401 4.741 4.340 -0.000 0.000 0.289 170 L C 0.349 177.140 176.870 -0.132 0.000 1.057 170 L CA -0.142 54.586 54.840 -0.186 0.000 0.811 170 L CB 1.161 43.095 42.059 -0.209 0.000 1.184 170 L HN 0.801 nan 8.230 nan 0.000 0.429 171 Q N 1.204 120.910 119.800 -0.157 0.000 2.316 171 Q HA 0.103 4.443 4.340 -0.000 0.000 0.215 171 Q C 1.285 177.225 176.000 -0.100 0.000 1.020 171 Q CA 0.057 55.801 55.803 -0.098 0.000 0.970 171 Q CB 1.126 29.815 28.738 -0.082 0.000 1.187 171 Q HN 0.794 nan 8.270 nan 0.000 0.546 172 S N -0.690 114.968 115.700 -0.070 0.000 2.419 172 S HA -0.163 4.307 4.470 -0.000 0.000 0.233 172 S C 1.773 176.328 174.600 -0.074 0.000 1.016 172 S CA 1.303 59.465 58.200 -0.063 0.000 0.974 172 S CB -0.367 62.807 63.200 -0.044 0.000 0.786 172 S HN 0.648 nan 8.310 nan 0.000 0.492 173 S N 0.762 116.415 115.700 -0.079 0.000 2.555 173 S HA 0.335 4.805 4.470 -0.000 0.000 0.230 173 S C 1.674 176.200 174.600 -0.123 0.000 0.978 173 S CA 0.525 58.674 58.200 -0.085 0.000 0.934 173 S CB -0.946 62.213 63.200 -0.067 0.000 0.766 173 S HN 1.518 nan 8.310 nan 0.000 0.533 174 G N -0.016 108.693 108.800 -0.152 0.000 2.143 174 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.249 174 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.249 174 G C -0.316 174.439 174.900 -0.241 0.000 0.981 174 G CA 0.268 45.246 45.100 -0.204 0.000 0.665 174 G HN 0.476 nan 8.290 nan 0.000 0.528 175 L N -0.125 120.974 121.223 -0.206 0.000 2.334 175 L HA 0.738 5.078 4.340 -0.000 0.000 0.276 175 L C 0.313 177.009 176.870 -0.290 0.000 1.014 175 L CA -1.554 53.196 54.840 -0.151 0.000 0.815 175 L CB 1.100 43.116 42.059 -0.072 0.000 1.268 175 L HN 0.132 nan 8.230 nan 0.000 0.428 176 Y N 0.718 120.854 120.300 -0.272 0.000 2.301 176 Y HA 0.543 5.093 4.550 -0.000 0.000 0.328 176 Y C 0.665 176.171 175.900 -0.657 0.000 1.242 176 Y CA 0.206 57.984 58.100 -0.536 0.000 1.323 176 Y CB 1.583 39.529 38.460 -0.858 0.000 1.266 176 Y HN 0.532 nan 8.280 nan 0.000 0.527 177 S N 2.880 118.497 115.700 -0.139 0.000 2.543 177 S HA 0.747 5.217 4.470 -0.000 0.000 0.271 177 S C -1.772 172.932 174.600 0.174 0.000 1.148 177 S CA -0.714 57.510 58.200 0.039 0.000 0.914 177 S CB 0.349 63.578 63.200 0.049 0.000 1.096 177 S HN 0.609 nan 8.310 nan 0.000 0.471 178 L N 1.580 122.971 121.223 0.280 0.000 2.341 178 L HA 0.996 5.336 4.340 -0.000 0.000 0.254 178 L C -0.782 176.231 176.870 0.238 0.000 1.040 178 L CA -0.575 54.422 54.840 0.261 0.000 0.837 178 L CB 1.643 43.889 42.059 0.312 0.000 1.425 178 L HN 0.461 nan 8.230 nan 0.000 0.414 179 S N -0.169 115.688 115.700 0.262 0.000 2.536 179 S HA 0.790 5.259 4.470 -0.000 0.000 0.298 179 S C -0.687 174.164 174.600 0.419 0.000 1.083 179 S CA -0.695 57.676 58.200 0.286 0.000 0.995 179 S CB 1.540 64.856 63.200 0.193 0.000 1.058 179 S HN 0.794 nan 8.310 nan 0.000 0.488 180 S N 1.494 117.421 115.700 0.378 0.000 2.659 180 S HA 0.671 5.141 4.470 -0.000 0.000 0.312 180 S C -0.992 173.910 174.600 0.503 0.000 1.114 180 S CA -0.513 57.943 58.200 0.427 0.000 1.063 180 S CB 0.882 64.303 63.200 0.369 0.000 0.996 180 S HN 0.631 nan 8.310 nan 0.000 0.478 181 V N 5.301 125.446 119.914 0.385 0.000 2.864 181 V HA 0.923 5.043 4.120 -0.000 0.000 0.314 181 V C -0.910 175.178 176.094 -0.011 0.000 1.073 181 V CA -0.403 62.032 62.300 0.225 0.000 0.956 181 V CB 2.097 34.091 31.823 0.285 0.000 1.023 181 V HN 0.721 nan 8.190 nan 0.000 0.435 182 V N 4.733 124.496 119.914 -0.251 0.000 2.888 182 V HA 0.760 4.880 4.120 -0.000 0.000 0.309 182 V C -0.319 175.580 176.094 -0.324 0.000 1.114 182 V CA 0.180 62.233 62.300 -0.412 0.000 0.940 182 V CB 2.746 34.026 31.823 -0.904 0.000 1.021 182 V HN 1.134 nan 8.190 nan 0.000 0.426 183 T N 3.781 118.199 114.554 -0.226 0.000 2.837 183 T HA 0.829 5.178 4.350 -0.000 0.000 0.285 183 T C -0.385 174.190 174.700 -0.208 0.000 0.984 183 T CA -0.196 61.800 62.100 -0.174 0.000 1.049 183 T CB 1.313 70.134 68.868 -0.078 0.000 0.947 183 T HN 1.623 nan 8.240 nan 0.000 0.472 184 V N -0.952 118.845 119.914 -0.196 0.000 3.188 184 V HA 0.796 4.916 4.120 -0.000 0.000 0.305 184 V C -3.200 172.853 176.094 -0.068 0.000 1.232 184 V CA -3.153 59.058 62.300 -0.148 0.000 1.043 184 V CB 1.401 33.074 31.823 -0.251 0.000 1.068 184 V HN 0.663 nan 8.190 nan 0.000 0.439 185 P HA 0.331 nan 4.420 nan 0.000 0.269 185 P C 0.686 177.995 177.300 0.016 0.000 1.215 185 P CA 0.141 63.243 63.100 0.004 0.000 0.780 185 P CB 0.892 32.604 31.700 0.019 0.000 0.898 186 S N 0.954 116.661 115.700 0.012 0.000 2.368 186 S HA -0.133 4.337 4.470 -0.000 0.000 0.224 186 S C 1.818 176.438 174.600 0.033 0.000 1.029 186 S CA 1.794 60.005 58.200 0.018 0.000 0.988 186 S CB -0.832 62.374 63.200 0.011 0.000 0.838 186 S HN 0.682 nan 8.310 nan 0.000 0.462 187 S N 2.071 117.789 115.700 0.030 0.000 2.474 187 S HA -0.066 4.404 4.470 -0.000 0.000 0.235 187 S C 1.844 176.469 174.600 0.041 0.000 0.997 187 S CA 1.025 59.243 58.200 0.030 0.000 0.949 187 S CB -0.567 62.645 63.200 0.021 0.000 0.766 187 S HN 0.595 nan 8.310 nan 0.000 0.517 188 S N 1.327 117.063 115.700 0.061 0.000 2.489 188 S HA 0.204 4.674 4.470 -0.000 0.000 0.228 188 S C 0.657 175.319 174.600 0.103 0.000 0.995 188 S CA -0.307 57.940 58.200 0.078 0.000 0.934 188 S CB -0.824 62.446 63.200 0.118 0.000 0.771 188 S HN 0.500 nan 8.310 nan 0.000 0.522 189 L N 1.873 123.171 121.223 0.125 0.000 2.453 189 L HA 0.438 4.778 4.340 -0.000 0.000 0.272 189 L C 1.728 178.642 176.870 0.074 0.000 1.182 189 L CA 0.681 55.605 54.840 0.140 0.000 0.858 189 L CB 0.173 42.303 42.059 0.117 0.000 1.120 189 L HN 0.500 nan 8.230 nan 0.000 0.474 190 G N 1.570 110.407 108.800 0.062 0.000 2.454 190 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.225 190 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.225 190 G C 0.906 175.808 174.900 0.003 0.000 1.138 190 G CA 0.470 45.589 45.100 0.031 0.000 0.667 190 G HN 0.574 nan 8.290 nan 0.000 0.512 191 T N 1.673 116.224 114.554 -0.006 0.000 2.735 191 T HA 0.178 4.528 4.350 -0.000 0.000 0.256 191 T C 1.117 175.771 174.700 -0.077 0.000 1.042 191 T CA 1.323 63.406 62.100 -0.028 0.000 1.147 191 T CB -0.089 68.769 68.868 -0.017 0.000 0.865 191 T HN 0.392 nan 8.240 nan 0.000 0.421 192 Q N 1.916 121.639 119.800 -0.129 0.000 2.327 192 Q HA 0.288 4.628 4.340 -0.000 0.000 0.254 192 Q C -0.696 175.043 176.000 -0.434 0.000 0.952 192 Q CA 0.429 56.045 55.803 -0.310 0.000 0.884 192 Q CB 1.056 29.528 28.738 -0.443 0.000 1.224 192 Q HN 0.249 nan 8.270 nan 0.000 0.422 193 T N 3.567 117.868 114.554 -0.421 0.000 2.756 193 T HA 0.390 4.740 4.350 -0.000 0.000 0.290 193 T C -0.845 173.658 174.700 -0.328 0.000 0.985 193 T CA -0.341 61.594 62.100 -0.274 0.000 0.955 193 T CB 0.031 68.835 68.868 -0.105 0.000 0.930 193 T HN 0.214 nan 8.240 nan 0.000 0.451 194 Y N 3.879 124.251 120.300 0.120 0.000 2.417 194 Y HA 0.517 5.067 4.550 -0.000 0.000 0.336 194 Y C 0.335 176.405 175.900 0.282 0.000 0.961 194 Y CA -1.752 56.477 58.100 0.216 0.000 1.215 194 Y CB -0.010 38.557 38.460 0.178 0.000 1.120 194 Y HN 0.589 nan 8.280 nan 0.000 0.499 195 I N 1.152 121.938 120.570 0.360 0.000 2.493 195 I HA 0.738 4.908 4.170 -0.000 0.000 0.298 195 I C -0.347 175.804 176.117 0.057 0.000 0.998 195 I CA -1.194 60.219 61.300 0.189 0.000 1.137 195 I CB 1.412 39.458 38.000 0.075 0.000 1.310 195 I HN 0.572 nan 8.210 nan 0.000 0.445 196 c N 4.268 122.699 118.600 -0.282 0.000 2.303 196 c HA 0.662 5.231 4.570 -0.000 0.000 0.326 196 c C -0.570 173.235 174.090 -0.475 0.000 1.285 196 c CA -0.496 55.315 56.329 -0.863 0.000 1.675 196 c CB -0.181 41.411 42.510 -1.530 0.000 2.289 196 c HN 0.869 nan 8.230 nan 0.000 0.512 197 N N 3.463 121.908 118.700 -0.425 0.000 2.589 197 N HA 0.474 5.214 4.740 -0.000 0.000 0.232 197 N C -0.552 174.819 175.510 -0.232 0.000 1.015 197 N CA -0.289 52.616 53.050 -0.241 0.000 0.931 197 N CB 1.474 39.869 38.487 -0.154 0.000 1.150 197 N HN 0.655 nan 8.380 nan 0.000 0.512 198 V N 1.958 121.753 119.914 -0.199 0.000 2.509 198 V HA 0.417 4.537 4.120 -0.000 0.000 0.284 198 V C 0.043 176.065 176.094 -0.120 0.000 1.047 198 V CA -0.635 61.566 62.300 -0.165 0.000 0.952 198 V CB 1.302 33.029 31.823 -0.161 0.000 0.988 198 V HN 0.636 nan 8.190 nan 0.000 0.469 199 N N 2.234 120.869 118.700 -0.108 0.000 2.480 199 N HA 0.263 5.002 4.740 -0.000 0.000 0.289 199 N C -1.411 174.054 175.510 -0.074 0.000 1.073 199 N CA -0.527 52.475 53.050 -0.079 0.000 0.885 199 N CB 1.421 39.861 38.487 -0.078 0.000 1.421 199 N HN 0.861 nan 8.380 nan 0.000 0.503 200 H N 2.474 121.451 119.070 -0.154 0.000 2.725 200 H HA 0.359 4.915 4.556 -0.000 0.000 0.283 200 H C 0.613 175.878 175.328 -0.105 0.000 1.110 200 H CA -0.318 55.627 56.048 -0.172 0.000 1.289 200 H CB 0.855 30.497 29.762 -0.201 0.000 1.400 200 H HN 0.445 nan 8.280 nan 0.000 0.493 201 K N 3.788 124.011 120.400 -0.294 0.000 2.026 201 K HA -0.060 4.260 4.320 -0.000 0.000 0.208 201 K C -0.910 175.594 176.600 -0.159 0.000 1.048 201 K CA 1.431 57.608 56.287 -0.184 0.000 0.929 201 K CB -0.588 31.812 32.500 -0.167 0.000 0.713 201 K HN 0.504 nan 8.250 nan 0.000 0.439 202 P HA -0.049 nan 4.420 nan 0.000 0.242 202 P C 0.069 177.405 177.300 0.060 0.000 1.197 202 P CA 1.085 64.119 63.100 -0.110 0.000 0.765 202 P CB 0.236 31.847 31.700 -0.148 0.000 0.936 203 S N -2.170 113.634 115.700 0.174 0.000 2.952 203 S HA 0.146 4.616 4.470 -0.000 0.000 0.251 203 S C 0.423 175.085 174.600 0.104 0.000 1.021 203 S CA -0.538 57.767 58.200 0.175 0.000 1.067 203 S CB -1.009 62.327 63.200 0.228 0.000 1.002 203 S HN -0.119 nan 8.310 nan 0.000 0.574 204 N N 2.412 121.148 118.700 0.060 0.000 2.708 204 N HA -0.124 4.616 4.740 -0.000 0.000 0.251 204 N C -0.674 174.851 175.510 0.025 0.000 1.017 204 N CA 1.701 54.766 53.050 0.025 0.000 0.742 204 N CB -1.833 36.663 38.487 0.013 0.000 0.943 204 N HN 0.855 nan 8.380 nan 0.000 0.539 205 T N -1.276 113.304 114.554 0.044 0.000 2.743 205 T HA 0.406 4.756 4.350 -0.000 0.000 0.292 205 T C 0.255 174.950 174.700 -0.008 0.000 0.972 205 T CA -0.670 61.438 62.100 0.014 0.000 0.967 205 T CB 2.421 71.292 68.868 0.005 0.000 0.926 205 T HN -0.061 nan 8.240 nan 0.000 0.459 206 K N 3.210 123.596 120.400 -0.025 0.000 2.425 206 K HA 0.537 4.857 4.320 -0.000 0.000 0.259 206 K C -1.229 175.341 176.600 -0.050 0.000 0.978 206 K CA -0.614 55.649 56.287 -0.040 0.000 0.883 206 K CB 2.095 34.575 32.500 -0.034 0.000 1.110 206 K HN 0.492 nan 8.250 nan 0.000 0.436 207 V N 2.680 122.552 119.914 -0.070 0.000 2.540 207 V HA 0.313 4.433 4.120 -0.000 0.000 0.302 207 V C -0.617 175.422 176.094 -0.092 0.000 1.035 207 V CA -0.927 61.326 62.300 -0.079 0.000 0.873 207 V CB 2.059 33.823 31.823 -0.098 0.000 0.992 207 V HN 0.568 nan 8.190 nan 0.000 0.428 208 D N 3.257 123.612 120.400 -0.075 0.000 2.434 208 D HA 0.264 4.903 4.640 -0.000 0.000 0.275 208 D C -0.250 176.014 176.300 -0.060 0.000 1.172 208 D CA -0.494 53.459 54.000 -0.078 0.000 0.916 208 D CB 1.674 42.442 40.800 -0.054 0.000 1.041 208 D HN 0.399 nan 8.370 nan 0.000 0.501 209 K N 1.393 121.745 120.400 -0.079 0.000 2.297 209 K HA 0.134 4.454 4.320 -0.000 0.000 0.286 209 K C 0.044 176.647 176.600 0.003 0.000 1.053 209 K CA -0.523 55.741 56.287 -0.037 0.000 0.940 209 K CB 0.960 33.432 32.500 -0.046 0.000 1.019 209 K HN -0.023 nan 8.250 nan 0.000 0.475 210 K N 3.745 124.171 120.400 0.043 0.000 2.297 210 K HA 0.196 4.515 4.320 -0.000 0.000 0.286 210 K C -1.132 175.547 176.600 0.131 0.000 1.053 210 K CA -0.582 55.759 56.287 0.089 0.000 0.940 210 K CB 0.772 33.314 32.500 0.070 0.000 1.019 210 K HN 0.364 nan 8.250 nan 0.000 0.475 211 V N 5.583 125.622 119.914 0.209 0.000 2.370 211 V HA 0.249 4.369 4.120 -0.000 0.000 0.283 211 V C -0.347 175.877 176.094 0.216 0.000 1.023 211 V CA -0.517 61.922 62.300 0.232 0.000 0.857 211 V CB 1.023 33.047 31.823 0.336 0.000 0.985 211 V HN 0.925 nan 8.190 nan 0.000 0.443 212 E N 5.388 125.682 120.200 0.157 0.000 2.393 212 E HA 0.683 5.033 4.350 -0.000 0.000 0.273 212 E C -3.095 173.569 176.600 0.106 0.000 0.918 212 E CA -2.535 53.946 56.400 0.134 0.000 0.773 212 E CB 2.065 31.826 29.700 0.101 0.000 1.275 212 E HN 0.370 nan 8.360 nan 0.000 0.451 213 P HA 0.100 nan 4.420 nan 0.000 0.276 213 P C -0.888 176.447 177.300 0.057 0.000 1.243 213 P CA -0.288 62.853 63.100 0.069 0.000 0.768 213 P CB 0.560 32.297 31.700 0.061 0.000 0.856 214 K N 2.539 122.970 120.400 0.052 0.000 2.379 214 K HA 0.038 4.358 4.320 -0.000 0.000 0.284 214 K C 1.410 178.031 176.600 0.035 0.000 1.044 214 K CA 0.242 56.556 56.287 0.044 0.000 0.974 214 K CB 0.541 33.066 32.500 0.041 0.000 0.962 214 K HN 0.624 nan 8.250 nan 0.000 0.474 215 S N 3.033 118.753 115.700 0.032 0.000 2.411 215 S HA -0.338 4.132 4.470 -0.000 0.000 0.293 215 S C 1.121 175.735 174.600 0.023 0.000 1.146 215 S CA 1.474 59.690 58.200 0.027 0.000 1.337 215 S CB -1.203 62.011 63.200 0.023 0.000 1.258 215 S HN 0.883 nan 8.310 nan 0.000 0.453 216 C N 0.000 119.312 119.300 0.021 0.000 2.653 216 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 216 C CA 0.000 59.029 59.018 0.018 0.000 1.963 216 C CB 0.000 27.749 27.740 0.015 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568