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 1rin_1_C DATA FIRST_RESID 1 DATA SEQUENCE TETTSFLITK FSPDQQNLIF QGDGYTTKEK LTLTKAVKNT VGRALYSSPI DATA SEQUENCE HIWDRETGNV ANFVTSFTFV INAPNSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSAEYD KTTETVAVEF DTFYNAAWDP SNRDRHIGID VNSIKSVNTK DATA SEQUENCE SWKLQNGEEA NVVIAFNAAT NVLTVSLTYP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.721 174.700 0.035 0.000 1.109 1 T CA 0.000 62.115 62.100 0.025 0.000 1.349 1 T CB 0.000 68.883 68.868 0.025 0.000 0.612 2 E N 1.033 121.257 120.200 0.040 0.000 2.248 2 E HA 0.690 5.040 4.350 -0.000 0.000 0.267 2 E C -1.039 175.602 176.600 0.069 0.000 0.877 2 E CA -0.906 55.531 56.400 0.062 0.000 0.759 2 E CB 2.312 32.064 29.700 0.086 0.000 1.182 2 E HN 0.439 nan 8.360 nan 0.000 0.418 3 T N 1.598 116.196 114.554 0.073 0.000 2.886 3 T HA 0.479 4.829 4.350 -0.000 0.000 0.292 3 T C -0.879 173.873 174.700 0.088 0.000 1.012 3 T CA -0.548 61.596 62.100 0.074 0.000 0.982 3 T CB 1.708 70.610 68.868 0.056 0.000 1.018 3 T HN 0.299 nan 8.240 nan 0.000 0.451 4 T N 2.650 117.262 114.554 0.096 0.000 2.881 4 T HA 0.744 5.093 4.350 -0.000 0.000 0.290 4 T C -0.868 173.884 174.700 0.087 0.000 1.000 4 T CA -0.762 61.410 62.100 0.119 0.000 0.978 4 T CB 1.410 70.373 68.868 0.159 0.000 0.997 4 T HN 0.598 nan 8.240 nan 0.000 0.443 5 S N 2.223 117.981 115.700 0.098 0.000 2.556 5 S HA 0.917 5.387 4.470 -0.000 0.000 0.271 5 S C -1.306 173.360 174.600 0.111 0.000 1.135 5 S CA -1.105 57.103 58.200 0.013 0.000 0.858 5 S CB 1.528 64.722 63.200 -0.010 0.000 1.114 5 S HN 0.827 nan 8.310 nan 0.000 0.468 6 F N -0.447 119.418 119.950 -0.141 0.000 2.741 6 F HA 0.862 5.389 4.527 -0.000 0.000 0.311 6 F C -2.266 173.465 175.800 -0.115 0.000 1.149 6 F CA -1.289 56.623 58.000 -0.146 0.000 0.930 6 F CB 1.023 39.854 39.000 -0.282 0.000 1.312 6 F HN 0.614 nan 8.300 nan 0.000 0.450 7 L N 3.017 124.318 121.223 0.130 0.000 2.476 7 L HA 0.743 5.082 4.340 -0.000 0.000 0.269 7 L C -1.893 175.014 176.870 0.063 0.000 0.965 7 L CA -0.554 54.303 54.840 0.028 0.000 0.845 7 L CB 1.855 43.902 42.059 -0.019 0.000 1.259 7 L HN 0.698 nan 8.230 nan 0.000 0.403 8 I N 4.880 125.458 120.570 0.014 0.000 2.420 8 I HA 0.318 4.488 4.170 -0.000 0.000 0.282 8 I C 0.375 176.344 176.117 -0.246 0.000 1.019 8 I CA -0.250 60.947 61.300 -0.172 0.000 1.130 8 I CB 1.813 39.596 38.000 -0.362 0.000 1.262 8 I HN 0.621 nan 8.210 nan 0.000 0.454 9 T N 3.498 117.943 114.554 -0.183 0.000 3.051 9 T HA 0.101 4.451 4.350 -0.000 0.000 0.255 9 T C 0.520 175.151 174.700 -0.115 0.000 1.085 9 T CA 0.669 62.704 62.100 -0.109 0.000 1.109 9 T CB 0.108 68.942 68.868 -0.056 0.000 0.921 9 T HN 0.432 nan 8.240 nan 0.000 0.488 10 K N 0.480 120.760 120.400 -0.201 0.000 2.561 10 K HA 0.399 4.719 4.320 -0.000 0.000 0.254 10 K C -1.878 174.616 176.600 -0.176 0.000 0.942 10 K CA -0.606 55.624 56.287 -0.096 0.000 0.818 10 K CB 1.144 33.637 32.500 -0.012 0.000 1.306 10 K HN -0.073 nan 8.250 nan 0.000 0.435 11 F N 1.242 121.242 119.950 0.084 0.000 2.375 11 F HA 0.341 4.868 4.527 -0.001 0.000 0.333 11 F C 0.776 176.627 175.800 0.084 0.000 1.104 11 F CA 0.090 58.148 58.000 0.096 0.000 1.149 11 F CB 1.832 40.899 39.000 0.112 0.000 1.190 11 F HN 0.276 nan 8.300 nan 0.000 0.533 12 S N 3.147 119.006 115.700 0.265 0.000 2.608 12 S HA 0.297 4.767 4.470 -0.000 0.000 0.291 12 S C -1.776 172.929 174.600 0.175 0.000 1.146 12 S CA -1.119 57.185 58.200 0.174 0.000 1.043 12 S CB 1.890 65.164 63.200 0.124 0.000 1.037 12 S HN 0.340 nan 8.310 nan 0.000 0.520 13 P HA -0.076 nan 4.420 nan 0.000 0.216 13 P C -0.194 177.156 177.300 0.083 0.000 1.150 13 P CA 1.199 64.353 63.100 0.090 0.000 0.837 13 P CB 0.142 31.880 31.700 0.064 0.000 0.786 14 D N -0.765 119.691 120.400 0.093 0.000 2.427 14 D HA 0.186 4.826 4.640 -0.000 0.000 0.226 14 D C -0.587 175.798 176.300 0.142 0.000 1.076 14 D CA -0.325 53.734 54.000 0.100 0.000 0.849 14 D CB 0.136 40.977 40.800 0.068 0.000 1.052 14 D HN -0.269 nan 8.370 nan 0.000 0.515 15 Q N 2.652 122.581 119.800 0.216 0.000 2.644 15 Q HA 0.183 4.523 4.340 -0.000 0.000 0.245 15 Q C 0.368 176.491 176.000 0.205 0.000 1.064 15 Q CA -0.270 55.683 55.803 0.251 0.000 0.860 15 Q CB 0.712 29.693 28.738 0.404 0.000 1.145 15 Q HN 0.413 nan 8.270 nan 0.000 0.515 16 Q N 0.692 120.560 119.800 0.112 0.000 2.364 16 Q HA -0.082 4.258 4.340 -0.000 0.000 0.207 16 Q C 0.371 176.352 176.000 -0.032 0.000 0.970 16 Q CA 0.920 56.753 55.803 0.050 0.000 0.888 16 Q CB 0.306 29.060 28.738 0.026 0.000 0.951 16 Q HN 0.640 nan 8.270 nan 0.000 0.469 17 N N 0.081 118.754 118.700 -0.046 0.000 2.370 17 N HA 0.036 4.775 4.740 -0.000 0.000 0.198 17 N C 0.098 175.438 175.510 -0.283 0.000 1.156 17 N CA 0.169 53.113 53.050 -0.176 0.000 0.839 17 N CB 0.059 38.485 38.487 -0.102 0.000 0.989 17 N HN 0.120 nan 8.380 nan 0.000 0.468 18 L N 0.298 121.388 121.223 -0.223 0.000 2.333 18 L HA 0.562 4.902 4.340 -0.000 0.000 0.269 18 L C -0.204 176.372 176.870 -0.490 0.000 1.010 18 L CA -1.068 53.542 54.840 -0.384 0.000 0.818 18 L CB 2.139 43.892 42.059 -0.509 0.000 1.306 18 L HN -0.136 nan 8.230 nan 0.000 0.430 19 I N 1.318 121.585 120.570 -0.505 0.000 2.354 19 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 19 I C -0.893 174.950 176.117 -0.456 0.000 0.989 19 I CA -0.273 60.811 61.300 -0.360 0.000 1.188 19 I CB 1.268 39.138 38.000 -0.217 0.000 1.342 19 I HN 0.270 nan 8.210 nan 0.000 0.457 20 F N 4.507 124.445 119.950 -0.019 0.000 2.422 20 F HA 0.533 5.060 4.527 -0.001 0.000 0.333 20 F C 0.341 176.139 175.800 -0.003 0.000 1.095 20 F CA -0.351 57.647 58.000 -0.004 0.000 1.038 20 F CB 1.304 40.313 39.000 0.014 0.000 1.156 20 F HN 0.384 nan 8.300 nan 0.000 0.483 21 Q N 0.562 120.473 119.800 0.184 0.000 2.456 21 Q HA 0.591 4.931 4.340 -0.000 0.000 0.283 21 Q C 0.420 176.479 176.000 0.099 0.000 1.084 21 Q CA -0.547 55.315 55.803 0.098 0.000 0.801 21 Q CB 2.578 31.340 28.738 0.040 0.000 1.434 21 Q HN 0.868 nan 8.270 nan 0.000 0.419 22 G N 1.599 110.435 108.800 0.059 0.000 2.622 22 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.307 22 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.307 22 G C -0.106 174.840 174.900 0.077 0.000 1.226 22 G CA 0.611 45.743 45.100 0.052 0.000 0.997 22 G HN 0.767 nan 8.290 nan 0.000 0.551 23 D N 2.139 122.597 120.400 0.096 0.000 2.402 23 D HA 0.323 4.962 4.640 -0.000 0.000 0.216 23 D C 1.316 177.739 176.300 0.204 0.000 1.128 23 D CA 0.697 54.776 54.000 0.130 0.000 0.833 23 D CB -0.122 40.756 40.800 0.130 0.000 0.971 23 D HN 0.702 nan 8.370 nan 0.000 0.503 24 G N 1.402 110.310 108.800 0.180 0.000 2.272 24 G HA2 0.245 4.204 3.960 -0.000 0.000 0.247 24 G HA3 0.245 4.204 3.960 -0.000 0.000 0.247 24 G C -0.506 174.450 174.900 0.092 0.000 1.272 24 G CA 0.248 45.473 45.100 0.209 0.000 0.921 24 G HN 0.204 nan 8.290 nan 0.000 0.495 25 Y N -0.455 119.723 120.300 -0.204 0.000 2.581 25 Y HA 0.743 5.293 4.550 -0.001 0.000 0.337 25 Y C -0.144 175.548 175.900 -0.348 0.000 1.108 25 Y CA -1.246 56.535 58.100 -0.532 0.000 1.033 25 Y CB 0.868 39.141 38.460 -0.312 0.000 1.318 25 Y HN 0.674 nan 8.280 nan 0.000 0.459 26 T N -0.363 114.046 114.554 -0.242 0.000 2.950 26 T HA 0.892 5.242 4.350 -0.000 0.000 0.288 26 T C -0.300 174.446 174.700 0.076 0.000 1.035 26 T CA -0.192 61.865 62.100 -0.073 0.000 1.028 26 T CB 1.882 70.805 68.868 0.091 0.000 1.109 26 T HN 1.045 nan 8.240 nan 0.000 0.514 27 T N -1.392 113.215 114.554 0.088 0.000 2.669 27 T HA 0.537 4.886 4.350 -0.000 0.000 0.283 27 T C -0.770 174.009 174.700 0.131 0.000 1.019 27 T CA -1.352 60.822 62.100 0.123 0.000 1.039 27 T CB 0.670 69.619 68.868 0.135 0.000 1.374 27 T HN 0.614 nan 8.240 nan 0.000 0.523 28 K N 1.742 122.208 120.400 0.110 0.000 2.402 28 K HA 0.220 4.540 4.320 -0.000 0.000 0.285 28 K C 0.292 176.965 176.600 0.121 0.000 1.054 28 K CA 0.328 56.681 56.287 0.109 0.000 1.001 28 K CB 0.130 32.678 32.500 0.080 0.000 0.946 28 K HN 0.837 nan 8.250 nan 0.000 0.473 29 E N -0.103 120.192 120.200 0.158 0.000 4.706 29 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 29 E C 0.019 176.784 176.600 0.274 0.000 0.898 29 E CA 1.537 58.045 56.400 0.180 0.000 2.363 29 E CB -0.697 29.074 29.700 0.118 0.000 1.684 29 E HN 0.701 nan 8.360 nan 0.000 0.549 30 K N 1.188 121.709 120.400 0.201 0.000 2.400 30 K HA 0.597 4.917 4.320 -0.000 0.000 0.246 30 K C -0.774 175.761 176.600 -0.108 0.000 0.995 30 K CA -0.921 55.452 56.287 0.142 0.000 0.840 30 K CB 2.146 34.683 32.500 0.062 0.000 1.293 30 K HN 0.069 nan 8.250 nan 0.000 0.445 31 L N 1.097 122.082 121.223 -0.397 0.000 2.255 31 L HA 0.345 4.685 4.340 -0.000 0.000 0.289 31 L C -0.969 175.717 176.870 -0.307 0.000 1.046 31 L CA 0.377 54.923 54.840 -0.490 0.000 0.816 31 L CB 0.997 42.563 42.059 -0.821 0.000 1.197 31 L HN 0.675 nan 8.230 nan 0.000 0.427 32 T N 6.873 121.158 114.554 -0.449 0.000 2.733 32 T HA 0.331 4.681 4.350 -0.000 0.000 0.294 32 T C 1.424 175.928 174.700 -0.327 0.000 0.956 32 T CA -0.234 61.589 62.100 -0.462 0.000 0.987 32 T CB 0.779 69.138 68.868 -0.850 0.000 0.920 32 T HN 0.599 nan 8.240 nan 0.000 0.470 33 L N 2.547 123.717 121.223 -0.088 0.000 2.168 33 L HA 0.164 4.504 4.340 -0.000 0.000 0.203 33 L C 1.515 178.415 176.870 0.050 0.000 1.078 33 L CA 0.490 55.343 54.840 0.021 0.000 0.780 33 L CB -0.018 42.105 42.059 0.106 0.000 0.939 33 L HN 0.659 nan 8.230 nan 0.000 0.451 34 T N -2.477 112.112 114.554 0.058 0.000 2.912 34 T HA 0.419 4.769 4.350 -0.000 0.000 0.299 34 T C -0.602 174.147 174.700 0.081 0.000 1.052 34 T CA -1.008 61.143 62.100 0.085 0.000 0.996 34 T CB 2.293 71.220 68.868 0.098 0.000 1.070 34 T HN -0.080 nan 8.240 nan 0.000 0.465 35 K N 1.261 121.727 120.400 0.111 0.000 2.102 35 K HA 0.623 4.942 4.320 -0.000 0.000 0.244 35 K C 0.589 177.240 176.600 0.085 0.000 1.021 35 K CA -0.831 55.520 56.287 0.107 0.000 0.913 35 K CB 0.636 33.217 32.500 0.136 0.000 1.062 35 K HN 0.786 nan 8.250 nan 0.000 0.485 36 A N 1.590 124.455 122.820 0.075 0.000 3.052 36 A HA 0.202 4.522 4.320 -0.000 0.000 0.266 36 A C -0.020 177.596 177.584 0.054 0.000 1.855 36 A CA -0.293 51.783 52.037 0.065 0.000 1.473 36 A CB -1.346 17.689 19.000 0.059 0.000 1.038 36 A HN 0.426 nan 8.150 nan 0.000 0.619 37 V N -1.938 118.008 119.914 0.054 0.000 2.876 37 V HA 0.590 4.710 4.120 -0.000 0.000 0.312 37 V C -0.357 175.758 176.094 0.035 0.000 1.085 37 V CA -1.495 60.830 62.300 0.042 0.000 0.945 37 V CB 1.435 33.283 31.823 0.042 0.000 1.017 37 V HN 0.454 nan 8.190 nan 0.000 0.428 38 K N 1.812 122.226 120.400 0.024 0.000 2.319 38 K HA 0.340 4.660 4.320 -0.000 0.000 0.265 38 K C 0.301 176.910 176.600 0.016 0.000 1.000 38 K CA 0.765 57.060 56.287 0.014 0.000 0.943 38 K CB -0.101 32.404 32.500 0.007 0.000 0.950 38 K HN 0.955 nan 8.250 nan 0.000 0.485 39 N N 0.185 118.891 118.700 0.010 0.000 2.671 39 N HA -0.208 4.531 4.740 -0.000 0.000 0.261 39 N C -1.189 174.335 175.510 0.024 0.000 1.053 39 N CA 0.541 53.600 53.050 0.015 0.000 0.732 39 N CB -0.589 37.905 38.487 0.012 0.000 0.887 39 N HN 0.447 nan 8.380 nan 0.000 0.546 40 T N -0.310 114.263 114.554 0.032 0.000 2.883 40 T HA 0.752 5.102 4.350 -0.000 0.000 0.296 40 T C -1.043 173.684 174.700 0.045 0.000 1.117 40 T CA -0.533 61.591 62.100 0.040 0.000 1.006 40 T CB 1.808 70.706 68.868 0.049 0.000 1.191 40 T HN -0.025 nan 8.240 nan 0.000 0.508 41 V N 1.474 121.414 119.914 0.045 0.000 2.733 41 V HA 0.819 4.938 4.120 -0.000 0.000 0.306 41 V C 0.184 176.310 176.094 0.053 0.000 1.084 41 V CA -0.747 61.576 62.300 0.039 0.000 0.905 41 V CB 1.897 33.728 31.823 0.014 0.000 1.010 41 V HN 1.064 nan 8.190 nan 0.000 0.424 42 G N 3.925 112.761 108.800 0.061 0.000 2.643 42 G HA2 0.794 4.753 3.960 -0.000 0.000 0.305 42 G HA3 0.794 4.753 3.960 -0.000 0.000 0.305 42 G C -1.082 173.860 174.900 0.070 0.000 1.387 42 G CA -0.730 44.417 45.100 0.079 0.000 0.982 42 G HN 0.559 nan 8.290 nan 0.000 0.501 43 R N 0.337 120.888 120.500 0.085 0.000 2.725 43 R HA 0.771 5.111 4.340 -0.000 0.000 0.277 43 R C -1.222 175.119 176.300 0.067 0.000 0.987 43 R CA -0.962 55.185 56.100 0.079 0.000 0.901 43 R CB 2.752 33.096 30.300 0.074 0.000 1.207 43 R HN 0.725 nan 8.270 nan 0.000 0.463 44 A N 3.368 126.181 122.820 -0.011 0.000 2.402 44 A HA 0.580 4.900 4.320 -0.000 0.000 0.291 44 A C -1.101 176.350 177.584 -0.222 0.000 1.051 44 A CA -0.636 51.302 52.037 -0.165 0.000 0.716 44 A CB 1.018 19.924 19.000 -0.157 0.000 1.223 44 A HN 0.539 nan 8.150 nan 0.000 0.425 45 L N 1.610 122.678 121.223 -0.259 0.000 2.334 45 L HA 0.474 4.813 4.340 -0.000 0.000 0.273 45 L C -0.515 176.234 176.870 -0.202 0.000 1.013 45 L CA -1.014 53.686 54.840 -0.233 0.000 0.816 45 L CB 1.625 43.576 42.059 -0.179 0.000 1.278 45 L HN 0.764 nan 8.230 nan 0.000 0.431 46 Y N 0.874 121.019 120.300 -0.259 0.000 2.377 46 Y HA 0.017 4.567 4.550 -0.000 0.000 0.330 46 Y C 1.469 177.218 175.900 -0.250 0.000 1.108 46 Y CA 0.397 58.315 58.100 -0.302 0.000 1.308 46 Y CB 1.513 39.781 38.460 -0.321 0.000 1.216 46 Y HN 0.719 nan 8.280 nan 0.000 0.518 47 S N 2.647 117.792 115.700 -0.924 0.000 2.390 47 S HA -0.230 4.239 4.470 -0.000 0.000 0.234 47 S C 0.938 175.200 174.600 -0.563 0.000 1.063 47 S CA 1.725 59.501 58.200 -0.707 0.000 1.108 47 S CB -0.453 62.313 63.200 -0.722 0.000 0.975 47 S HN 0.713 nan 8.310 nan 0.000 0.442 48 S N 1.477 116.737 115.700 -0.732 0.000 2.562 48 S HA 0.462 4.931 4.470 -0.000 0.000 0.275 48 S C -2.689 171.854 174.600 -0.096 0.000 1.281 48 S CA -1.701 56.328 58.200 -0.284 0.000 1.045 48 S CB 0.786 63.915 63.200 -0.118 0.000 0.962 48 S HN 0.100 nan 8.310 nan 0.000 0.503 49 P HA 0.266 nan 4.420 nan 0.000 0.271 49 P C -0.919 176.390 177.300 0.014 0.000 1.218 49 P CA -0.312 62.761 63.100 -0.045 0.000 0.780 49 P CB 0.332 31.983 31.700 -0.081 0.000 0.901 50 I N 1.875 122.462 120.570 0.027 0.000 2.404 50 I HA 0.194 4.364 4.170 -0.000 0.000 0.293 50 I C 0.464 176.628 176.117 0.078 0.000 0.992 50 I CA -0.430 60.914 61.300 0.073 0.000 1.149 50 I CB 0.827 38.865 38.000 0.062 0.000 1.315 50 I HN 0.467 nan 8.210 nan 0.000 0.446 51 H N 5.777 124.852 119.070 0.009 0.000 3.004 51 H HA 0.270 4.826 4.556 -0.000 0.000 0.267 51 H C 0.810 176.157 175.328 0.031 0.000 1.165 51 H CA -0.057 55.983 56.048 -0.013 0.000 1.450 51 H CB 1.018 30.776 29.762 -0.006 0.000 1.488 51 H HN 0.590 nan 8.280 nan 0.000 0.478 52 I N 5.718 126.429 120.570 0.236 0.000 3.645 52 I HA 0.055 4.224 4.170 -0.000 0.000 0.300 52 I C -0.435 175.883 176.117 0.335 0.000 1.260 52 I CA 0.001 61.438 61.300 0.228 0.000 1.365 52 I CB 0.275 38.389 38.000 0.190 0.000 1.077 52 I HN 0.567 nan 8.210 nan 0.000 0.439 53 W N -0.324 121.032 121.300 0.093 0.000 3.153 53 W HA 0.406 5.066 4.660 -0.000 0.000 0.316 53 W C -2.246 174.275 176.519 0.004 0.000 1.255 53 W CA -1.093 56.263 57.345 0.018 0.000 1.192 53 W CB 0.395 29.889 29.460 0.056 0.000 1.400 53 W HN -0.255 nan 8.180 nan 0.000 0.568 54 D N 1.987 122.495 120.400 0.179 0.000 2.408 54 D HA 0.279 4.918 4.640 -0.000 0.000 0.243 54 D C 1.001 177.446 176.300 0.241 0.000 1.075 54 D CA -0.444 53.580 54.000 0.041 0.000 0.832 54 D CB 1.985 42.757 40.800 -0.048 0.000 1.162 54 D HN 0.484 nan 8.370 nan 0.000 0.515 55 R N 3.084 123.643 120.500 0.097 0.000 2.115 55 R HA -0.096 4.244 4.340 -0.000 0.000 0.230 55 R C 1.432 177.839 176.300 0.179 0.000 1.111 55 R CA 1.098 57.360 56.100 0.270 0.000 0.976 55 R CB 0.222 30.583 30.300 0.103 0.000 0.870 55 R HN 0.617 nan 8.270 nan 0.000 0.445 56 E N -0.447 119.815 120.200 0.103 0.000 2.046 56 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 56 E C 1.544 178.192 176.600 0.080 0.000 0.982 56 E CA 1.816 58.263 56.400 0.078 0.000 0.800 56 E CB 0.113 29.844 29.700 0.053 0.000 0.756 56 E HN 0.492 nan 8.360 nan 0.000 0.449 57 T N -3.590 111.013 114.554 0.081 0.000 3.054 57 T HA 0.184 4.534 4.350 -0.000 0.000 0.259 57 T C 1.527 176.283 174.700 0.092 0.000 1.092 57 T CA 0.789 62.932 62.100 0.071 0.000 1.121 57 T CB 0.460 69.359 68.868 0.053 0.000 0.912 57 T HN 0.334 nan 8.240 nan 0.000 0.489 58 G N 1.717 110.604 108.800 0.145 0.000 2.176 58 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.253 58 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.253 58 G C -0.032 174.957 174.900 0.148 0.000 0.979 58 G CA -0.094 45.100 45.100 0.157 0.000 0.641 58 G HN 0.618 nan 8.290 nan 0.000 0.530 59 N N -0.213 118.571 118.700 0.141 0.000 2.444 59 N HA 0.511 5.251 4.740 -0.000 0.000 0.255 59 N C 0.102 175.723 175.510 0.184 0.000 1.255 59 N CA 0.199 53.322 53.050 0.121 0.000 0.933 59 N CB 1.705 40.236 38.487 0.075 0.000 1.143 59 N HN 0.196 nan 8.380 nan 0.000 0.453 60 V N 0.201 120.220 119.914 0.174 0.000 2.823 60 V HA 0.601 4.721 4.120 -0.000 0.000 0.312 60 V C -0.026 176.212 176.094 0.241 0.000 1.072 60 V CA -1.141 61.306 62.300 0.245 0.000 0.937 60 V CB 1.821 33.797 31.823 0.254 0.000 1.013 60 V HN 0.798 nan 8.190 nan 0.000 0.430 61 A N 3.091 126.081 122.820 0.284 0.000 2.388 61 A HA 0.463 4.783 4.320 -0.000 0.000 0.257 61 A C 0.141 177.955 177.584 0.383 0.000 1.095 61 A CA -0.350 51.860 52.037 0.288 0.000 0.791 61 A CB 0.001 19.183 19.000 0.304 0.000 1.029 61 A HN 0.809 nan 8.150 nan 0.000 0.489 62 N N 1.031 119.884 118.700 0.255 0.000 2.472 62 N HA 0.570 5.310 4.740 -0.000 0.000 0.277 62 N C -0.999 174.659 175.510 0.247 0.000 1.081 62 N CA 0.374 53.532 53.050 0.180 0.000 0.973 62 N CB 1.045 39.571 38.487 0.065 0.000 1.105 62 N HN 0.584 nan 8.380 nan 0.000 0.470 63 F N -0.395 119.664 119.950 0.181 0.000 2.626 63 F HA 0.747 5.274 4.527 -0.000 0.000 0.311 63 F C -1.109 174.735 175.800 0.073 0.000 1.088 63 F CA -1.156 56.910 58.000 0.110 0.000 0.949 63 F CB 1.041 40.114 39.000 0.123 0.000 1.322 63 F HN 0.094 nan 8.300 nan 0.000 0.461 64 V N 0.962 121.036 119.914 0.266 0.000 2.777 64 V HA 0.748 4.868 4.120 -0.000 0.000 0.306 64 V C -1.475 174.662 176.094 0.072 0.000 1.112 64 V CA 0.117 62.487 62.300 0.117 0.000 0.917 64 V CB 1.997 33.823 31.823 0.005 0.000 1.018 64 V HN 1.279 nan 8.190 nan 0.000 0.426 65 T N 4.033 118.596 114.554 0.014 0.000 2.909 65 T HA 0.821 5.171 4.350 -0.000 0.000 0.299 65 T C -0.920 173.722 174.700 -0.097 0.000 1.073 65 T CA 0.237 62.277 62.100 -0.099 0.000 0.999 65 T CB 1.590 70.302 68.868 -0.259 0.000 1.098 65 T HN 1.503 nan 8.240 nan 0.000 0.477 66 S N 2.946 118.609 115.700 -0.061 0.000 2.541 66 S HA 0.903 5.373 4.470 -0.000 0.000 0.271 66 S C -1.295 173.337 174.600 0.054 0.000 1.133 66 S CA -0.865 57.261 58.200 -0.124 0.000 0.876 66 S CB 1.302 64.417 63.200 -0.142 0.000 1.105 66 S HN 0.876 nan 8.310 nan 0.000 0.470 67 F N -1.606 118.340 119.950 -0.007 0.000 2.668 67 F HA 0.809 5.336 4.527 -0.000 0.000 0.309 67 F C -0.866 174.986 175.800 0.087 0.000 1.117 67 F CA -0.920 57.123 58.000 0.072 0.000 0.951 67 F CB 1.198 40.287 39.000 0.148 0.000 1.323 67 F HN 0.481 nan 8.300 nan 0.000 0.451 68 T N 3.085 117.799 114.554 0.265 0.000 2.779 68 T HA 0.653 5.002 4.350 -0.000 0.000 0.280 68 T C -1.087 173.761 174.700 0.247 0.000 0.987 68 T CA -0.379 61.800 62.100 0.132 0.000 0.966 68 T CB 0.735 69.636 68.868 0.054 0.000 0.933 68 T HN 0.608 nan 8.240 nan 0.000 0.442 69 F N 1.355 121.262 119.950 -0.072 0.000 2.593 69 F HA 0.920 5.446 4.527 -0.000 0.000 0.320 69 F C -1.284 174.421 175.800 -0.158 0.000 1.060 69 F CA -1.482 56.409 58.000 -0.182 0.000 0.940 69 F CB 0.930 39.578 39.000 -0.587 0.000 1.268 69 F HN 0.244 nan 8.300 nan 0.000 0.475 70 V N 3.573 123.457 119.914 -0.049 0.000 2.604 70 V HA 0.486 4.606 4.120 -0.000 0.000 0.305 70 V C -0.281 175.845 176.094 0.053 0.000 1.043 70 V CA -0.801 61.461 62.300 -0.062 0.000 0.888 70 V CB 1.844 33.667 31.823 -0.001 0.000 0.995 70 V HN 0.771 nan 8.190 nan 0.000 0.429 71 I N 3.830 124.451 120.570 0.085 0.000 2.404 71 I HA 0.454 4.624 4.170 -0.000 0.000 0.293 71 I C -0.335 175.848 176.117 0.111 0.000 0.992 71 I CA -0.400 60.995 61.300 0.160 0.000 1.149 71 I CB 1.713 39.875 38.000 0.269 0.000 1.315 71 I HN 0.528 nan 8.210 nan 0.000 0.446 72 N N 5.598 124.359 118.700 0.102 0.000 2.682 72 N HA 0.425 5.164 4.740 -0.000 0.000 0.252 72 N C -0.950 174.607 175.510 0.079 0.000 1.081 72 N CA -0.231 52.864 53.050 0.076 0.000 0.844 72 N CB 1.873 40.397 38.487 0.061 0.000 1.167 72 N HN 0.660 nan 8.380 nan 0.000 0.523 73 A N 3.320 126.189 122.820 0.082 0.000 2.276 73 A HA 0.463 4.782 4.320 -0.000 0.000 0.300 73 A C -1.147 176.471 177.584 0.057 0.000 1.235 73 A CA -1.100 50.985 52.037 0.080 0.000 0.867 73 A CB 0.728 19.788 19.000 0.100 0.000 1.137 73 A HN 0.396 nan 8.150 nan 0.000 0.527 74 P HA -0.108 nan 4.420 nan 0.000 0.217 74 P C 0.131 177.437 177.300 0.010 0.000 1.151 74 P CA 0.761 63.877 63.100 0.026 0.000 0.828 74 P CB 0.127 31.842 31.700 0.026 0.000 0.788 75 N N 0.576 119.287 118.700 0.019 0.000 2.500 75 N HA 0.084 4.824 4.740 -0.000 0.000 0.236 75 N C 0.887 176.417 175.510 0.033 0.000 1.022 75 N CA 0.043 53.090 53.050 -0.004 0.000 0.935 75 N CB 0.938 39.430 38.487 0.009 0.000 1.147 75 N HN -0.062 nan 8.380 nan 0.000 0.512 76 S N 3.339 119.045 115.700 0.010 0.000 2.469 76 S HA -0.103 4.367 4.470 -0.000 0.000 0.238 76 S C 0.944 175.754 174.600 0.350 0.000 0.998 76 S CA 0.740 59.023 58.200 0.139 0.000 0.957 76 S CB -0.216 63.077 63.200 0.156 0.000 0.764 76 S HN 0.607 nan 8.310 nan 0.000 0.514 77 Y N 1.015 121.326 120.300 0.019 0.000 2.481 77 Y HA 0.390 4.940 4.550 -0.001 0.000 0.258 77 Y C 0.537 176.466 175.900 0.048 0.000 1.103 77 Y CA -1.247 56.864 58.100 0.018 0.000 1.287 77 Y CB -0.379 38.085 38.460 0.007 0.000 1.108 77 Y HN 0.261 nan 8.280 nan 0.000 0.529 78 N N 1.347 120.170 118.700 0.204 0.000 2.949 78 N HA 0.274 5.014 4.740 -0.000 0.000 0.243 78 N C -1.036 174.590 175.510 0.194 0.000 1.113 78 N CA 0.150 53.313 53.050 0.189 0.000 0.980 78 N CB 1.740 40.314 38.487 0.144 0.000 1.256 78 N HN -0.173 nan 8.380 nan 0.000 0.508 79 V N 0.746 120.799 119.914 0.232 0.000 2.459 79 V HA 0.882 5.002 4.120 -0.000 0.000 0.295 79 V C 0.077 176.364 176.094 0.322 0.000 1.029 79 V CA -0.770 61.666 62.300 0.226 0.000 0.874 79 V CB 1.416 33.348 31.823 0.182 0.000 0.985 79 V HN 0.566 nan 8.190 nan 0.000 0.438 80 A N 2.689 125.646 122.820 0.227 0.000 2.612 80 A HA 0.659 4.979 4.320 -0.000 0.000 0.293 80 A C -0.180 177.481 177.584 0.127 0.000 1.075 80 A CA -0.401 51.744 52.037 0.181 0.000 0.680 80 A CB 1.773 20.686 19.000 -0.144 0.000 1.279 80 A HN 0.684 nan 8.150 nan 0.000 0.411 81 D N -0.206 120.278 120.400 0.139 0.000 2.431 81 D HA 0.401 5.041 4.640 -0.000 0.000 0.227 81 D C 0.886 177.344 176.300 0.264 0.000 1.030 81 D CA 1.694 55.804 54.000 0.183 0.000 0.897 81 D CB 1.318 42.190 40.800 0.119 0.000 1.058 81 D HN 1.212 nan 8.370 nan 0.000 0.500 82 G N 0.340 109.302 108.800 0.270 0.000 2.350 82 G HA2 0.211 4.171 3.960 -0.000 0.000 0.282 82 G HA3 0.211 4.171 3.960 -0.000 0.000 0.282 82 G C -2.077 173.045 174.900 0.371 0.000 1.314 82 G CA -0.775 44.534 45.100 0.348 0.000 0.915 82 G HN 0.083 nan 8.290 nan 0.000 0.499 83 F N 0.825 120.892 119.950 0.196 0.000 2.608 83 F HA 0.782 5.309 4.527 -0.000 0.000 0.309 83 F C -0.197 175.710 175.800 0.178 0.000 1.103 83 F CA 0.309 58.383 58.000 0.123 0.000 0.954 83 F CB 2.468 41.469 39.000 0.002 0.000 1.267 83 F HN 1.106 nan 8.300 nan 0.000 0.444 84 T N 2.429 116.754 114.554 -0.382 0.000 2.933 84 T HA 0.530 4.879 4.350 -0.000 0.000 0.305 84 T C -1.425 173.017 174.700 -0.430 0.000 1.092 84 T CA -0.589 61.380 62.100 -0.218 0.000 1.008 84 T CB 1.396 70.244 68.868 -0.033 0.000 1.102 84 T HN 0.660 nan 8.240 nan 0.000 0.469 85 F N 4.964 124.745 119.950 -0.281 0.000 2.404 85 F HA 0.691 5.217 4.527 -0.001 0.000 0.345 85 F C -1.018 174.722 175.800 -0.100 0.000 1.110 85 F CA -1.621 56.187 58.000 -0.320 0.000 1.130 85 F CB 0.484 39.383 39.000 -0.168 0.000 1.129 85 F HN 0.712 nan 8.300 nan 0.000 0.500 86 F N 4.931 124.274 119.950 -1.012 0.000 2.620 86 F HA 0.819 5.345 4.527 -0.001 0.000 0.320 86 F C -1.769 173.543 175.800 -0.813 0.000 1.069 86 F CA -1.749 55.818 58.000 -0.722 0.000 0.953 86 F CB 1.150 39.867 39.000 -0.472 0.000 1.322 86 F HN 0.245 nan 8.300 nan 0.000 0.479 87 I N 2.142 122.563 120.570 -0.250 0.000 2.447 87 I HA 0.764 4.934 4.170 -0.000 0.000 0.287 87 I C -0.483 175.628 176.117 -0.009 0.000 1.023 87 I CA -0.699 60.474 61.300 -0.213 0.000 1.083 87 I CB 1.525 39.419 38.000 -0.176 0.000 1.245 87 I HN 1.032 nan 8.210 nan 0.000 0.434 88 A N 6.661 129.493 122.820 0.020 0.000 2.583 88 A HA 0.926 5.246 4.320 -0.000 0.000 0.289 88 A C -2.846 174.730 177.584 -0.013 0.000 1.151 88 A CA -1.391 50.654 52.037 0.014 0.000 0.695 88 A CB 0.894 19.914 19.000 0.033 0.000 1.290 88 A HN 0.430 nan 8.150 nan 0.000 0.419 89 P HA 0.213 nan 4.420 nan 0.000 0.269 89 P C 1.328 178.601 177.300 -0.046 0.000 1.217 89 P CA 0.181 63.259 63.100 -0.037 0.000 0.783 89 P CB 0.404 32.078 31.700 -0.043 0.000 0.898 90 V N -0.949 118.931 119.914 -0.058 0.000 2.469 90 V HA -0.205 3.915 4.120 -0.000 0.000 0.251 90 V C 1.222 177.278 176.094 -0.063 0.000 1.064 90 V CA 2.210 64.470 62.300 -0.066 0.000 1.066 90 V CB -1.368 30.409 31.823 -0.078 0.000 0.667 90 V HN 0.605 nan 8.190 nan 0.000 0.461 91 D N 0.112 120.475 120.400 -0.061 0.000 2.336 91 D HA 0.023 4.663 4.640 -0.000 0.000 0.228 91 D C 0.933 177.195 176.300 -0.065 0.000 1.120 91 D CA 0.321 54.284 54.000 -0.061 0.000 0.839 91 D CB -0.595 40.170 40.800 -0.059 0.000 0.932 91 D HN 0.436 nan 8.370 nan 0.000 0.509 92 T N 0.505 115.023 114.554 -0.061 0.000 2.905 92 T HA 0.082 4.432 4.350 -0.000 0.000 0.299 92 T C -0.067 174.582 174.700 -0.086 0.000 1.024 92 T CA 0.283 62.334 62.100 -0.082 0.000 1.151 92 T CB 0.316 69.155 68.868 -0.047 0.000 0.987 92 T HN 0.116 nan 8.240 nan 0.000 0.535 93 K N 4.775 125.101 120.400 -0.123 0.000 2.350 93 K HA 0.504 4.824 4.320 -0.000 0.000 0.241 93 K C -2.732 173.769 176.600 -0.166 0.000 0.994 93 K CA -2.339 53.880 56.287 -0.114 0.000 0.839 93 K CB 1.428 33.873 32.500 -0.092 0.000 1.244 93 K HN 0.283 nan 8.250 nan 0.000 0.443 94 P HA -0.051 nan 4.420 nan 0.000 0.261 94 P C -0.620 176.577 177.300 -0.171 0.000 1.183 94 P CA 0.308 63.311 63.100 -0.162 0.000 0.761 94 P CB 0.568 32.210 31.700 -0.096 0.000 0.785 95 Q N 1.203 120.870 119.800 -0.222 0.000 2.394 95 Q HA 0.277 4.617 4.340 -0.000 0.000 0.166 95 Q C 0.209 176.119 176.000 -0.150 0.000 1.037 95 Q CA -0.211 55.470 55.803 -0.204 0.000 1.023 95 Q CB -0.373 28.202 28.738 -0.272 0.000 2.067 95 Q HN 0.301 nan 8.270 nan 0.000 0.502 96 T N 1.064 115.519 114.554 -0.165 0.000 2.928 96 T HA 0.272 4.621 4.350 -0.000 0.000 0.305 96 T C 0.580 175.297 174.700 0.029 0.000 1.035 96 T CA 0.166 62.193 62.100 -0.122 0.000 1.145 96 T CB 0.379 69.038 68.868 -0.349 0.000 0.963 96 T HN 0.567 nan 8.240 nan 0.000 0.545 97 G N 1.351 110.185 108.800 0.056 0.000 2.514 97 G HA2 0.505 4.465 3.960 -0.000 0.000 0.245 97 G HA3 0.505 4.465 3.960 -0.000 0.000 0.245 97 G C 1.031 176.039 174.900 0.180 0.000 1.488 97 G CA -0.149 45.007 45.100 0.094 0.000 1.063 97 G HN 1.128 nan 8.290 nan 0.000 0.557 98 G N -0.490 108.380 108.800 0.117 0.000 2.672 98 G HA2 -0.084 3.875 3.960 -0.000 0.000 0.324 98 G HA3 -0.084 3.875 3.960 -0.000 0.000 0.324 98 G C 1.580 176.560 174.900 0.134 0.000 1.286 98 G CA 1.322 46.480 45.100 0.097 0.000 1.004 98 G HN 1.794 nan 8.290 nan 0.000 0.548 99 G N -1.375 107.518 108.800 0.155 0.000 2.535 99 G HA2 0.094 4.053 3.960 -0.000 0.000 0.218 99 G HA3 0.094 4.053 3.960 -0.000 0.000 0.218 99 G C 1.298 176.243 174.900 0.074 0.000 1.122 99 G CA 1.508 46.738 45.100 0.216 0.000 0.769 99 G HN 0.611 nan 8.290 nan 0.000 0.549 100 Y N -0.343 120.047 120.300 0.149 0.000 2.490 100 Y HA 0.341 4.891 4.550 -0.000 0.000 0.281 100 Y C 1.538 177.455 175.900 0.027 0.000 1.174 100 Y CA -0.517 57.599 58.100 0.026 0.000 1.295 100 Y CB 0.035 38.481 38.460 -0.024 0.000 1.062 100 Y HN 0.002 nan 8.280 nan 0.000 0.522 101 L N -0.303 121.014 121.223 0.156 0.000 4.137 101 L HA -0.373 3.966 4.340 -0.000 0.000 0.421 101 L C 1.531 178.388 176.870 -0.022 0.000 1.162 101 L CA 0.778 55.667 54.840 0.082 0.000 0.978 101 L CB -1.957 40.159 42.059 0.094 0.000 1.957 101 L HN 0.524 nan 8.230 nan 0.000 0.978 102 G N -1.175 107.608 108.800 -0.029 0.000 2.196 102 G HA2 -0.348 3.611 3.960 -0.000 0.000 0.268 102 G HA3 -0.348 3.611 3.960 -0.000 0.000 0.268 102 G C 0.620 175.324 174.900 -0.326 0.000 0.975 102 G CA 0.942 45.960 45.100 -0.137 0.000 0.648 102 G HN 1.031 nan 8.290 nan 0.000 0.538 103 V N -4.816 114.856 119.914 -0.405 0.000 3.612 103 V HA 0.745 4.865 4.120 -0.000 0.000 0.268 103 V C 0.806 176.335 176.094 -0.941 0.000 1.365 103 V CA 0.339 62.157 62.300 -0.802 0.000 1.044 103 V CB -0.272 30.916 31.823 -1.057 0.000 0.820 103 V HN 0.260 nan 8.190 nan 0.000 0.444 104 F N 0.441 120.300 119.950 -0.152 0.000 2.691 104 F HA 0.660 5.187 4.527 -0.000 0.000 0.334 104 F C 0.931 176.605 175.800 -0.210 0.000 1.107 104 F CA -0.994 56.919 58.000 -0.145 0.000 0.991 104 F CB 1.213 40.156 39.000 -0.095 0.000 1.400 104 F HN -0.280 nan 8.300 nan 0.000 0.503 105 N N -0.921 117.743 118.700 -0.060 0.000 2.129 105 N HA 0.089 4.829 4.740 -0.000 0.000 0.222 105 N C -0.824 174.404 175.510 -0.470 0.000 1.303 105 N CA 0.294 53.086 53.050 -0.429 0.000 0.897 105 N CB 1.083 39.419 38.487 -0.252 0.000 1.093 105 N HN 0.496 nan 8.380 nan 0.000 0.501 106 S N -0.957 114.684 115.700 -0.097 0.000 2.588 106 S HA 0.731 5.201 4.470 -0.000 0.000 0.275 106 S C -0.095 174.482 174.600 -0.038 0.000 1.130 106 S CA -0.723 57.473 58.200 -0.007 0.000 0.855 106 S CB 2.308 65.483 63.200 -0.043 0.000 1.116 106 S HN 0.048 nan 8.310 nan 0.000 0.472 107 A N 0.430 123.226 122.820 -0.041 0.000 2.379 107 A HA 0.408 4.728 4.320 -0.000 0.000 0.236 107 A C 0.276 177.841 177.584 -0.032 0.000 1.272 107 A CA -0.178 51.787 52.037 -0.121 0.000 0.886 107 A CB -0.200 18.826 19.000 0.044 0.000 0.962 107 A HN 0.691 nan 8.150 nan 0.000 0.504 108 E N -0.898 119.291 120.200 -0.020 0.000 2.207 108 E HA 0.225 4.575 4.350 -0.000 0.000 0.270 108 E C -1.392 175.223 176.600 0.024 0.000 0.927 108 E CA -0.820 55.595 56.400 0.025 0.000 0.799 108 E CB 1.172 30.896 29.700 0.041 0.000 1.172 108 E HN 0.303 nan 8.360 nan 0.000 0.404 109 Y N 1.955 122.219 120.300 -0.061 0.000 2.569 109 Y HA -0.012 4.537 4.550 -0.000 0.000 0.332 109 Y C -0.121 175.759 175.900 -0.033 0.000 1.120 109 Y CA 0.479 58.543 58.100 -0.061 0.000 1.416 109 Y CB 0.373 38.806 38.460 -0.045 0.000 1.210 109 Y HN 0.254 nan 8.280 nan 0.000 0.528 110 D N 6.130 126.349 120.400 -0.301 0.000 2.464 110 D HA 0.170 4.809 4.640 -0.000 0.000 0.243 110 D C 0.311 176.471 176.300 -0.234 0.000 1.104 110 D CA -0.398 53.505 54.000 -0.162 0.000 0.883 110 D CB 0.954 41.690 40.800 -0.107 0.000 1.050 110 D HN 0.681 nan 8.370 nan 0.000 0.524 111 K N 1.025 121.367 120.400 -0.097 0.000 2.218 111 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 111 K C 1.472 178.046 176.600 -0.044 0.000 1.046 111 K CA 1.092 57.351 56.287 -0.046 0.000 0.933 111 K CB 0.186 32.738 32.500 0.086 0.000 0.728 111 K HN 0.331 nan 8.250 nan 0.000 0.454 112 T N 0.668 115.197 114.554 -0.042 0.000 2.962 112 T HA -0.074 4.276 4.350 -0.000 0.000 0.270 112 T C 1.678 176.348 174.700 -0.050 0.000 1.088 112 T CA 1.462 63.541 62.100 -0.035 0.000 1.127 112 T CB -0.134 68.715 68.868 -0.033 0.000 0.883 112 T HN 0.334 nan 8.240 nan 0.000 0.493 113 T N 1.234 115.749 114.554 -0.065 0.000 2.857 113 T HA -0.022 4.328 4.350 -0.000 0.000 0.266 113 T C 0.798 175.462 174.700 -0.060 0.000 1.048 113 T CA 0.477 62.538 62.100 -0.065 0.000 1.139 113 T CB -0.221 68.641 68.868 -0.009 0.000 0.874 113 T HN 0.517 nan 8.240 nan 0.000 0.455 114 E N 1.152 121.328 120.200 -0.040 0.000 2.328 114 E HA -0.143 4.207 4.350 -0.000 0.000 0.233 114 E C -0.908 175.689 176.600 -0.006 0.000 1.219 114 E CA 0.192 56.587 56.400 -0.008 0.000 0.717 114 E CB -1.822 27.884 29.700 0.010 0.000 1.210 114 E HN 0.411 nan 8.360 nan 0.000 0.381 115 T N 0.116 114.674 114.554 0.006 0.000 2.841 115 T HA 0.475 4.825 4.350 -0.000 0.000 0.285 115 T C -0.115 174.663 174.700 0.130 0.000 0.991 115 T CA -0.598 61.502 62.100 -0.000 0.000 0.966 115 T CB 2.134 70.872 68.868 -0.216 0.000 0.962 115 T HN -0.012 nan 8.240 nan 0.000 0.438 116 V N 2.523 122.500 119.914 0.104 0.000 2.483 116 V HA 0.891 5.011 4.120 -0.000 0.000 0.295 116 V C 0.042 176.233 176.094 0.162 0.000 1.035 116 V CA -0.585 61.809 62.300 0.156 0.000 0.896 116 V CB 1.444 33.336 31.823 0.114 0.000 0.986 116 V HN 1.116 nan 8.190 nan 0.000 0.447 117 A N 3.997 126.954 122.820 0.228 0.000 2.498 117 A HA 0.885 5.204 4.320 -0.000 0.000 0.298 117 A C -1.333 176.353 177.584 0.171 0.000 1.075 117 A CA -0.565 51.585 52.037 0.188 0.000 0.714 117 A CB 2.165 21.302 19.000 0.229 0.000 1.299 117 A HN 0.602 nan 8.150 nan 0.000 0.407 118 V N 2.482 122.488 119.914 0.154 0.000 2.350 118 V HA 0.380 4.499 4.120 -0.000 0.000 0.285 118 V C -0.149 175.854 176.094 -0.151 0.000 1.014 118 V CA -0.395 61.927 62.300 0.038 0.000 0.831 118 V CB 1.185 33.087 31.823 0.130 0.000 1.000 118 V HN 1.010 nan 8.190 nan 0.000 0.433 119 E N 4.233 124.289 120.200 -0.239 0.000 2.231 119 E HA 0.611 4.961 4.350 -0.000 0.000 0.277 119 E C -1.505 174.731 176.600 -0.607 0.000 0.999 119 E CA -0.658 55.595 56.400 -0.245 0.000 0.827 119 E CB 1.521 31.205 29.700 -0.027 0.000 1.101 119 E HN 0.433 nan 8.360 nan 0.000 0.393 120 F N 1.784 121.775 119.950 0.068 0.000 2.363 120 F HA 0.208 4.734 4.527 -0.001 0.000 0.366 120 F C -0.194 175.739 175.800 0.222 0.000 1.083 120 F CA -0.981 57.008 58.000 -0.018 0.000 1.176 120 F CB 0.967 39.910 39.000 -0.093 0.000 1.432 120 F HN 0.449 nan 8.300 nan 0.000 0.482 121 D N 1.645 122.167 120.400 0.202 0.000 2.316 121 D HA 0.118 4.758 4.640 -0.000 0.000 0.245 121 D C 1.038 177.515 176.300 0.296 0.000 1.171 121 D CA 0.110 54.194 54.000 0.140 0.000 0.856 121 D CB 1.373 42.003 40.800 -0.283 0.000 1.090 121 D HN 0.543 nan 8.370 nan 0.000 0.476 122 T N 0.892 115.666 114.554 0.367 0.000 3.069 122 T HA 0.213 4.563 4.350 -0.000 0.000 0.252 122 T C 0.286 175.183 174.700 0.329 0.000 1.053 122 T CA -0.465 61.834 62.100 0.331 0.000 0.964 122 T CB -0.179 68.883 68.868 0.323 0.000 1.005 122 T HN 0.228 nan 8.240 nan 0.000 0.532 123 F N 1.898 121.956 119.950 0.180 0.000 2.561 123 F HA 0.545 5.072 4.527 -0.000 0.000 0.313 123 F C -1.242 174.665 175.800 0.177 0.000 1.126 123 F CA -2.287 55.810 58.000 0.162 0.000 0.918 123 F CB 1.543 40.618 39.000 0.124 0.000 1.199 123 F HN 0.129 nan 8.300 nan 0.000 0.444 124 Y N 5.701 125.631 120.300 -0.617 0.000 2.480 124 Y HA 0.347 4.897 4.550 -0.000 0.000 0.341 124 Y C -0.933 174.706 175.900 -0.434 0.000 1.031 124 Y CA -0.327 57.539 58.100 -0.391 0.000 1.295 124 Y CB 0.133 38.369 38.460 -0.372 0.000 1.162 124 Y HN 0.561 nan 8.280 nan 0.000 0.523 125 N N 5.292 123.467 118.700 -0.875 0.000 2.558 125 N HA 0.410 5.150 4.740 -0.000 0.000 0.242 125 N C 0.621 175.281 175.510 -1.418 0.000 0.979 125 N CA 0.190 52.636 53.050 -1.006 0.000 0.931 125 N CB 1.618 39.399 38.487 -1.176 0.000 1.122 125 N HN 0.804 nan 8.380 nan 0.000 0.508 126 A N 2.333 124.390 122.820 -1.271 0.000 1.927 126 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 126 A C 2.172 179.440 177.584 -0.527 0.000 1.185 126 A CA 2.235 53.771 52.037 -0.835 0.000 0.639 126 A CB -0.800 17.999 19.000 -0.335 0.000 0.820 126 A HN 0.675 nan 8.150 nan 0.000 0.451 127 A N -2.052 120.427 122.820 -0.567 0.000 2.125 127 A HA 0.025 4.345 4.320 -0.000 0.000 0.219 127 A C 1.591 179.133 177.584 -0.070 0.000 1.156 127 A CA 1.701 53.578 52.037 -0.266 0.000 0.671 127 A CB -0.729 18.184 19.000 -0.145 0.000 0.794 127 A HN 1.388 nan 8.150 nan 0.000 0.459 128 W N -3.326 117.906 121.300 -0.113 0.000 1.904 128 W HA 0.376 5.036 4.660 -0.000 0.000 0.179 128 W C -0.866 175.614 176.519 -0.065 0.000 0.832 128 W CA -0.400 56.900 57.345 -0.074 0.000 0.958 128 W CB 0.004 29.421 29.460 -0.071 0.000 0.765 128 W HN -0.140 nan 8.180 nan 0.000 0.616 129 D N 3.056 123.305 120.400 -0.253 0.000 2.344 129 D HA 0.207 4.847 4.640 -0.000 0.000 0.244 129 D C -2.192 174.122 176.300 0.023 0.000 1.134 129 D CA -1.453 52.526 54.000 -0.034 0.000 0.930 129 D CB 0.479 41.216 40.800 -0.106 0.000 1.175 129 D HN -0.286 nan 8.370 nan 0.000 0.437 130 P HA -0.044 nan 4.420 nan 0.000 0.258 130 P C 0.710 178.063 177.300 0.088 0.000 1.172 130 P CA 0.282 63.358 63.100 -0.040 0.000 0.762 130 P CB 0.336 31.921 31.700 -0.193 0.000 0.764 131 S N 2.810 118.552 115.700 0.070 0.000 2.441 131 S HA -0.273 4.197 4.470 -0.000 0.000 0.242 131 S C 1.319 175.861 174.600 -0.098 0.000 1.018 131 S CA 1.663 59.883 58.200 0.033 0.000 0.988 131 S CB -1.145 62.063 63.200 0.012 0.000 0.778 131 S HN 0.585 nan 8.310 nan 0.000 0.498 132 N N 1.369 120.016 118.700 -0.087 0.000 2.571 132 N HA -0.017 4.723 4.740 -0.000 0.000 0.189 132 N C 0.635 176.031 175.510 -0.190 0.000 1.154 132 N CA 0.452 53.432 53.050 -0.117 0.000 0.907 132 N CB -0.708 37.742 38.487 -0.062 0.000 0.977 132 N HN 0.497 nan 8.380 nan 0.000 0.449 133 R N -1.650 118.665 120.500 -0.308 0.000 4.023 133 R HA -0.150 4.189 4.340 -0.000 0.000 0.368 133 R C -1.051 175.164 176.300 -0.143 0.000 1.187 133 R CA 1.369 57.186 56.100 -0.472 0.000 1.089 133 R CB -1.987 27.923 30.300 -0.650 0.000 1.574 133 R HN 0.448 nan 8.270 nan 0.000 0.564 134 D N 1.271 121.657 120.400 -0.024 0.000 2.341 134 D HA 0.112 4.752 4.640 -0.000 0.000 0.245 134 D C 0.614 177.071 176.300 0.261 0.000 1.106 134 D CA -0.140 53.901 54.000 0.068 0.000 0.905 134 D CB 0.528 41.376 40.800 0.080 0.000 1.202 134 D HN 0.042 nan 8.370 nan 0.000 0.426 135 R N 1.802 122.423 120.500 0.202 0.000 2.640 135 R HA 0.122 4.462 4.340 -0.000 0.000 0.270 135 R C 0.382 176.983 176.300 0.502 0.000 1.024 135 R CA 0.234 56.499 56.100 0.276 0.000 1.085 135 R CB 0.267 30.563 30.300 -0.007 0.000 0.963 135 R HN 0.619 nan 8.270 nan 0.000 0.426 136 H N 0.377 119.759 119.070 0.521 0.000 3.017 136 H HA 0.378 4.934 4.556 -0.000 0.000 0.346 136 H C -0.743 174.822 175.328 0.394 0.000 1.286 136 H CA -1.011 55.326 56.048 0.481 0.000 1.120 136 H CB 0.953 30.879 29.762 0.274 0.000 1.860 136 H HN 0.345 nan 8.280 nan 0.000 0.542 137 I N 0.885 121.620 120.570 0.275 0.000 2.440 137 I HA 0.563 4.732 4.170 -0.000 0.000 0.294 137 I C 0.627 176.772 176.117 0.046 0.000 0.995 137 I CA -0.204 61.066 61.300 -0.051 0.000 1.306 137 I CB 1.699 39.657 38.000 -0.070 0.000 1.407 137 I HN 0.787 nan 8.210 nan 0.000 0.501 138 G N 5.772 114.536 108.800 -0.060 0.000 2.704 138 G HA2 0.673 4.632 3.960 -0.000 0.000 0.293 138 G HA3 0.673 4.632 3.960 -0.000 0.000 0.293 138 G C -1.308 173.595 174.900 0.005 0.000 1.421 138 G CA -0.539 44.593 45.100 0.053 0.000 0.870 138 G HN 0.450 nan 8.290 nan 0.000 0.492 139 I N 1.923 122.520 120.570 0.045 0.000 2.328 139 I HA 0.250 4.420 4.170 -0.000 0.000 0.287 139 I C -0.981 175.167 176.117 0.053 0.000 1.012 139 I CA -0.704 60.633 61.300 0.061 0.000 1.195 139 I CB 1.516 39.563 38.000 0.077 0.000 1.350 139 I HN 0.220 nan 8.210 nan 0.000 0.464 140 D N 6.633 127.068 120.400 0.058 0.000 2.193 140 D HA 0.402 5.042 4.640 -0.000 0.000 0.244 140 D C -0.458 175.857 176.300 0.025 0.000 1.064 140 D CA -0.227 53.758 54.000 -0.025 0.000 0.845 140 D CB 2.750 43.519 40.800 -0.051 0.000 1.148 140 D HN 0.043 nan 8.370 nan 0.000 0.464 141 V N 2.748 122.622 119.914 -0.066 0.000 2.385 141 V HA 0.204 4.324 4.120 -0.000 0.000 0.277 141 V C 0.293 176.285 176.094 -0.170 0.000 1.012 141 V CA -0.867 61.437 62.300 0.008 0.000 0.832 141 V CB 0.217 32.105 31.823 0.108 0.000 1.028 141 V HN 0.691 nan 8.190 nan 0.000 0.436 142 N N 1.613 120.249 118.700 -0.106 0.000 2.708 142 N HA -0.194 4.545 4.740 -0.000 0.000 0.251 142 N C 0.066 175.277 175.510 -0.498 0.000 1.123 142 N CA 1.137 54.032 53.050 -0.258 0.000 0.739 142 N CB -0.376 37.693 38.487 -0.697 0.000 1.113 142 N HN 0.696 nan 8.380 nan 0.000 0.561 143 S N -1.130 114.020 115.700 -0.917 0.000 2.543 143 S HA 0.462 4.932 4.470 -0.000 0.000 0.274 143 S C 0.005 173.949 174.600 -1.094 0.000 1.149 143 S CA -0.794 56.950 58.200 -0.760 0.000 0.866 143 S CB 1.373 64.372 63.200 -0.335 0.000 1.111 143 S HN 0.172 nan 8.310 nan 0.000 0.457 144 I N 3.126 123.236 120.570 -0.766 0.000 3.251 144 I HA 0.327 4.497 4.170 -0.000 0.000 0.277 144 I C 0.869 176.675 176.117 -0.518 0.000 1.268 144 I CA 0.726 61.615 61.300 -0.684 0.000 1.449 144 I CB -0.245 37.268 38.000 -0.812 0.000 1.083 144 I HN 0.586 nan 8.210 nan 0.000 0.464 145 K N 1.538 121.723 120.400 -0.358 0.000 2.292 145 K HA 0.188 4.508 4.320 -0.000 0.000 0.290 145 K C -0.091 176.472 176.600 -0.063 0.000 1.083 145 K CA -0.130 56.113 56.287 -0.074 0.000 0.918 145 K CB 0.312 32.818 32.500 0.010 0.000 1.089 145 K HN 0.179 nan 8.250 nan 0.000 0.473 146 S N 2.143 117.848 115.700 0.009 0.000 2.573 146 S HA -0.051 4.418 4.470 -0.000 0.000 0.277 146 S C 1.650 176.266 174.600 0.026 0.000 1.346 146 S CA -0.525 57.684 58.200 0.015 0.000 1.034 146 S CB 1.336 64.584 63.200 0.081 0.000 0.879 146 S HN 0.585 nan 8.310 nan 0.000 0.528 147 V N -1.156 118.775 119.914 0.028 0.000 2.719 147 V HA 0.150 4.270 4.120 -0.000 0.000 0.252 147 V C 0.552 176.669 176.094 0.039 0.000 1.065 147 V CA 1.113 63.435 62.300 0.036 0.000 1.086 147 V CB -0.773 31.078 31.823 0.045 0.000 0.700 147 V HN 0.713 nan 8.190 nan 0.000 0.467 148 N N -0.215 118.514 118.700 0.049 0.000 2.405 148 N HA 0.547 5.287 4.740 -0.000 0.000 0.274 148 N C -0.809 174.742 175.510 0.069 0.000 1.170 148 N CA 0.451 53.532 53.050 0.051 0.000 0.848 148 N CB 2.421 40.936 38.487 0.048 0.000 1.629 148 N HN 0.610 nan 8.380 nan 0.000 0.481 149 T N -1.279 113.318 114.554 0.072 0.000 2.838 149 T HA 0.765 5.115 4.350 -0.000 0.000 0.292 149 T C -1.032 173.734 174.700 0.110 0.000 1.113 149 T CA -0.670 61.497 62.100 0.112 0.000 1.008 149 T CB 2.344 71.276 68.868 0.107 0.000 1.259 149 T HN 0.445 nan 8.240 nan 0.000 0.520 150 K N 0.393 120.892 120.400 0.165 0.000 2.535 150 K HA 0.599 4.919 4.320 -0.000 0.000 0.251 150 K C -0.871 175.882 176.600 0.254 0.000 0.942 150 K CA -0.364 56.023 56.287 0.167 0.000 0.798 150 K CB 2.163 34.752 32.500 0.149 0.000 1.267 150 K HN 0.741 nan 8.250 nan 0.000 0.434 151 S N 2.761 118.595 115.700 0.223 0.000 2.562 151 S HA 0.328 4.797 4.470 -0.000 0.000 0.281 151 S C -1.067 173.757 174.600 0.373 0.000 1.333 151 S CA -0.308 58.057 58.200 0.275 0.000 1.052 151 S CB 0.091 63.389 63.200 0.164 0.000 0.884 151 S HN 0.585 nan 8.310 nan 0.000 0.506 152 W N 3.643 125.053 121.300 0.184 0.000 2.957 152 W HA 0.494 5.154 4.660 -0.000 0.000 0.336 152 W C -1.174 175.454 176.519 0.181 0.000 1.087 152 W CA -0.983 56.481 57.345 0.198 0.000 1.235 152 W CB 0.900 30.513 29.460 0.256 0.000 1.399 152 W HN 0.525 nan 8.180 nan 0.000 0.480 153 K N 6.731 127.038 120.400 -0.155 0.000 2.267 153 K HA 0.343 4.663 4.320 -0.000 0.000 0.282 153 K C -0.539 175.709 176.600 -0.587 0.000 1.078 153 K CA -0.753 55.327 56.287 -0.346 0.000 0.903 153 K CB 0.646 33.060 32.500 -0.143 0.000 1.111 153 K HN 0.740 nan 8.250 nan 0.000 0.475 154 L N 4.152 124.892 121.223 -0.804 0.000 2.540 154 L HA -0.022 4.318 4.340 -0.000 0.000 0.276 154 L C -0.601 176.068 176.870 -0.335 0.000 1.212 154 L CA 1.036 55.526 54.840 -0.583 0.000 0.893 154 L CB 0.531 42.302 42.059 -0.481 0.000 1.138 154 L HN 0.628 nan 8.230 nan 0.000 0.491 155 Q N 3.908 123.498 119.800 -0.349 0.000 2.394 155 Q HA 0.260 4.600 4.340 -0.000 0.000 0.259 155 Q C -0.684 175.231 176.000 -0.142 0.000 1.021 155 Q CA -0.675 54.886 55.803 -0.404 0.000 0.805 155 Q CB 0.985 29.206 28.738 -0.862 0.000 1.226 155 Q HN 0.620 nan 8.270 nan 0.000 0.476 156 N N 1.087 119.739 118.700 -0.080 0.000 2.447 156 N HA 0.062 4.801 4.740 -0.000 0.000 0.263 156 N C 0.967 176.474 175.510 -0.004 0.000 1.226 156 N CA 1.802 54.848 53.050 -0.006 0.000 0.906 156 N CB 0.569 39.064 38.487 0.012 0.000 1.060 156 N HN 0.831 nan 8.380 nan 0.000 0.468 157 G N 1.923 110.736 108.800 0.022 0.000 2.212 157 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.266 157 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.266 157 G C -0.062 174.845 174.900 0.011 0.000 0.978 157 G CA 0.244 45.355 45.100 0.017 0.000 0.632 157 G HN 0.601 nan 8.290 nan 0.000 0.537 158 E N 1.126 121.334 120.200 0.013 0.000 2.266 158 E HA 0.346 4.695 4.350 -0.000 0.000 0.277 158 E C 0.332 176.974 176.600 0.071 0.000 1.018 158 E CA -0.424 56.000 56.400 0.039 0.000 0.840 158 E CB 0.710 30.415 29.700 0.007 0.000 1.082 158 E HN 0.579 nan 8.360 nan 0.000 0.395 159 E N 1.091 121.312 120.200 0.035 0.000 2.220 159 E HA 0.273 4.623 4.350 -0.000 0.000 0.272 159 E C -0.515 175.998 176.600 -0.145 0.000 1.099 159 E CA -0.220 56.142 56.400 -0.063 0.000 0.907 159 E CB 0.715 30.392 29.700 -0.038 0.000 1.022 159 E HN 0.355 nan 8.360 nan 0.000 0.428 160 A N 4.980 127.513 122.820 -0.478 0.000 2.331 160 A HA 0.250 4.570 4.320 -0.000 0.000 0.283 160 A C -0.147 177.144 177.584 -0.488 0.000 1.142 160 A CA -0.612 50.973 52.037 -0.753 0.000 0.812 160 A CB 0.520 18.724 19.000 -1.326 0.000 1.074 160 A HN 0.653 nan 8.150 nan 0.000 0.497 161 N N 1.461 119.939 118.700 -0.371 0.000 2.407 161 N HA 0.464 5.204 4.740 -0.000 0.000 0.277 161 N C -1.334 173.991 175.510 -0.308 0.000 0.995 161 N CA -0.284 52.609 53.050 -0.261 0.000 0.903 161 N CB 2.027 40.410 38.487 -0.172 0.000 1.218 161 N HN 0.358 nan 8.380 nan 0.000 0.487 162 V N 2.229 121.889 119.914 -0.422 0.000 2.628 162 V HA 0.515 4.635 4.120 -0.000 0.000 0.306 162 V C 0.023 175.811 176.094 -0.511 0.000 1.045 162 V CA -0.712 61.279 62.300 -0.516 0.000 0.905 162 V CB 2.245 33.578 31.823 -0.817 0.000 0.997 162 V HN 0.270 nan 8.190 nan 0.000 0.436 163 V N 5.152 124.882 119.914 -0.306 0.000 2.638 163 V HA 0.582 4.702 4.120 -0.000 0.000 0.306 163 V C -0.579 175.438 176.094 -0.128 0.000 1.052 163 V CA -0.368 61.802 62.300 -0.217 0.000 0.885 163 V CB 1.983 33.724 31.823 -0.136 0.000 0.999 163 V HN 0.689 nan 8.190 nan 0.000 0.424 164 I N 3.351 123.868 120.570 -0.088 0.000 2.608 164 I HA 0.892 5.061 4.170 -0.000 0.000 0.295 164 I C -0.152 175.972 176.117 0.012 0.000 1.049 164 I CA -0.642 60.665 61.300 0.011 0.000 1.063 164 I CB 2.200 40.247 38.000 0.077 0.000 1.248 164 I HN 0.727 nan 8.210 nan 0.000 0.424 165 A N 5.126 127.935 122.820 -0.019 0.000 2.549 165 A HA 0.797 5.116 4.320 -0.000 0.000 0.297 165 A C -1.950 175.489 177.584 -0.241 0.000 1.061 165 A CA -0.387 51.569 52.037 -0.135 0.000 0.690 165 A CB 1.724 20.659 19.000 -0.109 0.000 1.287 165 A HN 0.561 nan 8.150 nan 0.000 0.402 166 F N 2.566 122.088 119.950 -0.713 0.000 2.539 166 F HA 0.484 5.011 4.527 -0.000 0.000 0.318 166 F C -0.381 175.184 175.800 -0.392 0.000 1.135 166 F CA -0.618 56.988 58.000 -0.658 0.000 0.915 166 F CB 1.671 39.959 39.000 -1.185 0.000 1.176 166 F HN 0.592 nan 8.300 nan 0.000 0.440 167 N N 4.683 122.818 118.700 -0.940 0.000 2.439 167 N HA 0.284 5.023 4.740 -0.000 0.000 0.249 167 N C 0.568 175.617 175.510 -0.768 0.000 1.003 167 N CA 0.464 53.133 53.050 -0.636 0.000 0.942 167 N CB 1.924 40.150 38.487 -0.435 0.000 1.115 167 N HN 0.890 nan 8.380 nan 0.000 0.505 168 A N 3.955 126.585 122.820 -0.316 0.000 1.972 168 A HA -0.092 4.227 4.320 -0.000 0.000 0.219 168 A C 2.017 179.543 177.584 -0.097 0.000 1.169 168 A CA 1.840 53.833 52.037 -0.075 0.000 0.635 168 A CB -0.427 18.617 19.000 0.073 0.000 0.810 168 A HN 0.747 nan 8.150 nan 0.000 0.446 169 A N -0.652 122.092 122.820 -0.126 0.000 1.929 169 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 169 A C 2.320 179.839 177.584 -0.108 0.000 1.176 169 A CA 2.252 54.236 52.037 -0.089 0.000 0.628 169 A CB -0.831 18.123 19.000 -0.078 0.000 0.816 169 A HN 0.766 nan 8.150 nan 0.000 0.444 170 T N -4.858 109.592 114.554 -0.173 0.000 3.022 170 T HA 0.143 4.493 4.350 -0.000 0.000 0.250 170 T C 0.539 175.134 174.700 -0.174 0.000 1.060 170 T CA 0.655 62.664 62.100 -0.153 0.000 1.013 170 T CB -0.589 68.188 68.868 -0.151 0.000 0.982 170 T HN 0.608 nan 8.240 nan 0.000 0.508 171 N N 0.473 118.988 118.700 -0.308 0.000 2.776 171 N HA -0.139 4.601 4.740 -0.000 0.000 0.250 171 N C -0.204 175.146 175.510 -0.267 0.000 1.112 171 N CA 0.283 53.158 53.050 -0.291 0.000 0.733 171 N CB -1.632 36.882 38.487 0.044 0.000 1.097 171 N HN 0.656 nan 8.380 nan 0.000 0.558 172 V N -1.035 118.641 119.914 -0.397 0.000 2.439 172 V HA 0.678 4.797 4.120 -0.000 0.000 0.282 172 V C 0.191 176.158 176.094 -0.212 0.000 1.039 172 V CA -0.821 61.361 62.300 -0.197 0.000 0.913 172 V CB 1.770 33.508 31.823 -0.141 0.000 0.983 172 V HN 0.151 nan 8.190 nan 0.000 0.460 173 L N 5.338 126.590 121.223 0.047 0.000 2.272 173 L HA 0.710 5.050 4.340 -0.000 0.000 0.289 173 L C 0.281 177.187 176.870 0.060 0.000 1.032 173 L CA 0.575 55.501 54.840 0.145 0.000 0.810 173 L CB 1.445 43.684 42.059 0.300 0.000 1.205 173 L HN 0.946 nan 8.230 nan 0.000 0.422 174 T N 4.585 119.150 114.554 0.017 0.000 2.771 174 T HA 0.649 4.999 4.350 -0.000 0.000 0.281 174 T C -0.575 174.141 174.700 0.028 0.000 0.982 174 T CA -0.488 61.615 62.100 0.005 0.000 0.978 174 T CB 1.443 70.292 68.868 -0.032 0.000 0.930 174 T HN 0.331 nan 8.240 nan 0.000 0.447 175 V N 3.153 123.089 119.914 0.037 0.000 2.540 175 V HA 0.779 4.899 4.120 -0.000 0.000 0.302 175 V C -0.124 175.991 176.094 0.034 0.000 1.035 175 V CA -0.892 61.440 62.300 0.052 0.000 0.873 175 V CB 1.724 33.590 31.823 0.071 0.000 0.992 175 V HN 1.060 nan 8.190 nan 0.000 0.428 176 S N 5.157 120.866 115.700 0.014 0.000 2.547 176 S HA 0.850 5.319 4.470 -0.000 0.000 0.281 176 S C -1.194 173.384 174.600 -0.036 0.000 1.118 176 S CA -0.679 57.519 58.200 -0.004 0.000 0.947 176 S CB 1.952 65.135 63.200 -0.028 0.000 1.053 176 S HN 0.800 nan 8.310 nan 0.000 0.482 177 L N 2.188 123.389 121.223 -0.037 0.000 2.362 177 L HA 0.858 5.197 4.340 -0.000 0.000 0.271 177 L C -1.236 175.550 176.870 -0.140 0.000 1.002 177 L CA -0.094 54.666 54.840 -0.134 0.000 0.818 177 L CB 2.271 44.232 42.059 -0.163 0.000 1.298 177 L HN 0.905 nan 8.230 nan 0.000 0.420 178 T N 2.594 117.011 114.554 -0.228 0.000 2.921 178 T HA 0.492 4.842 4.350 -0.000 0.000 0.297 178 T C -1.416 173.153 174.700 -0.218 0.000 1.013 178 T CA -0.275 61.740 62.100 -0.142 0.000 0.990 178 T CB 0.970 69.790 68.868 -0.080 0.000 1.023 178 T HN 0.320 nan 8.240 nan 0.000 0.447 179 Y N 2.880 123.178 120.300 -0.003 0.000 2.420 179 Y HA 0.535 5.085 4.550 -0.000 0.000 0.334 179 Y C -1.286 174.605 175.900 -0.016 0.000 1.094 179 Y CA -1.937 56.151 58.100 -0.019 0.000 1.126 179 Y CB 0.592 39.056 38.460 0.006 0.000 1.217 179 Y HN 0.475 nan 8.280 nan 0.000 0.462 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 63.145 63.100 0.075 0.000 0.800 180 P CB 0.000 31.729 31.700 0.048 0.000 0.726