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 2obq_1_C DATA FIRST_RESID 29 DATA SEQUENCE VEGEVQIVST ATQTFLATCI NGVCWTVYHG AGTRTIASPK GPVIQMYTNV DATA SEQUENCE DQDLVGWPAP QGSRSLTPCT CGSSDLYLVT RHADVIPVRR RGDSRGSLLS DATA SEQUENCE PRPISYLKGS SGGPLLCPAG HAVGLFRAAV CTRGVAKAVD FIPVENLETT DATA SEQUENCE M 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 29 V HA 0.000 nan 4.120 nan 0.000 0.244 29 V C 0.000 176.091 176.094 -0.005 0.000 1.182 29 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 29 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 30 E N 2.053 122.251 120.200 -0.002 0.000 2.207 30 E HA 0.750 5.100 4.350 -0.000 0.000 0.270 30 E C 0.107 176.708 176.600 0.001 0.000 0.927 30 E CA -0.610 55.789 56.400 -0.002 0.000 0.799 30 E CB 2.537 32.237 29.700 0.000 0.000 1.172 30 E HN 0.856 nan 8.360 nan 0.000 0.404 31 G N 1.035 109.835 108.800 0.001 0.000 2.416 31 G HA2 0.264 4.224 3.960 -0.000 0.000 0.329 31 G HA3 0.264 4.224 3.960 -0.000 0.000 0.329 31 G C -0.126 174.783 174.900 0.015 0.000 1.173 31 G CA -0.445 44.658 45.100 0.005 0.000 0.929 31 G HN 0.443 nan 8.290 nan 0.000 0.475 32 E N 0.117 120.331 120.200 0.024 0.000 2.230 32 E HA 0.057 4.407 4.350 -0.000 0.000 0.192 32 E C 0.796 177.429 176.600 0.054 0.000 0.987 32 E CA 0.391 56.816 56.400 0.041 0.000 0.841 32 E CB 0.452 30.179 29.700 0.045 0.000 0.783 32 E HN 0.239 nan 8.360 nan 0.000 0.481 33 V N 1.904 121.843 119.914 0.041 0.000 2.398 33 V HA 0.279 4.399 4.120 -0.000 0.000 0.286 33 V C -0.465 175.640 176.094 0.018 0.000 1.026 33 V CA -0.834 61.493 62.300 0.045 0.000 0.868 33 V CB 1.489 33.336 31.823 0.041 0.000 0.982 33 V HN 0.010 nan 8.190 nan 0.000 0.443 34 Q N 3.531 123.340 119.800 0.016 0.000 2.245 34 Q HA 0.624 4.964 4.340 -0.000 0.000 0.256 34 Q C -0.710 175.255 176.000 -0.058 0.000 0.942 34 Q CA -0.184 55.601 55.803 -0.029 0.000 0.896 34 Q CB 2.201 30.915 28.738 -0.041 0.000 1.272 34 Q HN 0.670 nan 8.270 nan 0.000 0.442 35 I N 3.031 123.545 120.570 -0.093 0.000 2.307 35 I HA 0.354 4.524 4.170 -0.000 0.000 0.289 35 I C -0.265 175.732 176.117 -0.199 0.000 1.021 35 I CA -0.963 60.258 61.300 -0.131 0.000 1.224 35 I CB 0.553 38.486 38.000 -0.112 0.000 1.376 35 I HN 0.342 nan 8.210 nan 0.000 0.470 36 V N 2.350 122.067 119.914 -0.329 0.000 2.994 36 V HA 0.792 4.912 4.120 -0.000 0.000 0.318 36 V C -0.120 175.663 176.094 -0.519 0.000 1.085 36 V CA -0.269 61.766 62.300 -0.442 0.000 0.998 36 V CB 1.990 33.486 31.823 -0.545 0.000 1.063 36 V HN 0.669 nan 8.190 nan 0.000 0.447 37 S N 0.617 116.101 115.700 -0.360 0.000 2.588 37 S HA 0.878 5.348 4.470 -0.000 0.000 0.275 37 S C -0.324 174.235 174.600 -0.069 0.000 1.130 37 S CA -0.224 57.862 58.200 -0.190 0.000 0.855 37 S CB 2.176 65.316 63.200 -0.100 0.000 1.116 37 S HN 1.373 nan 8.310 nan 0.000 0.472 38 T N -1.712 112.878 114.554 0.059 0.000 2.864 38 T HA 0.776 5.126 4.350 -0.000 0.000 0.289 38 T C 1.106 175.843 174.700 0.061 0.000 1.082 38 T CA -0.261 61.894 62.100 0.091 0.000 1.009 38 T CB 1.127 70.107 68.868 0.186 0.000 1.234 38 T HN 0.570 nan 8.240 nan 0.000 0.526 39 A N 0.677 123.526 122.820 0.047 0.000 1.933 39 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 39 A C 2.222 179.833 177.584 0.044 0.000 1.175 39 A CA 2.321 54.378 52.037 0.033 0.000 0.628 39 A CB -1.757 17.259 19.000 0.025 0.000 0.814 39 A HN 0.930 nan 8.150 nan 0.000 0.444 40 T N 0.044 114.634 114.554 0.060 0.000 2.639 40 T HA 0.021 4.371 4.350 -0.000 0.000 0.261 40 T C 1.048 175.797 174.700 0.082 0.000 1.053 40 T CA 1.336 63.474 62.100 0.062 0.000 1.158 40 T CB -0.232 68.672 68.868 0.060 0.000 0.863 40 T HN 0.835 nan 8.240 nan 0.000 0.413 41 Q N -0.066 119.811 119.800 0.130 0.000 2.693 41 Q HA 0.571 4.911 4.340 -0.000 0.000 0.306 41 Q C -1.761 174.377 176.000 0.230 0.000 0.969 41 Q CA -0.988 54.914 55.803 0.164 0.000 0.757 41 Q CB 1.505 30.346 28.738 0.171 0.000 1.494 41 Q HN 0.083 nan 8.270 nan 0.000 0.459 42 T N 1.199 115.887 114.554 0.223 0.000 2.887 42 T HA 0.802 5.152 4.350 -0.000 0.000 0.288 42 T C -0.864 174.020 174.700 0.308 0.000 1.021 42 T CA -0.409 61.775 62.100 0.140 0.000 1.000 42 T CB 0.659 69.545 68.868 0.030 0.000 1.034 42 T HN 0.547 nan 8.240 nan 0.000 0.467 43 F N -0.490 119.470 119.950 0.016 0.000 3.169 43 F HA 0.774 5.300 4.527 -0.000 0.000 0.325 43 F C -2.231 173.587 175.800 0.030 0.000 1.175 43 F CA -1.650 56.366 58.000 0.026 0.000 0.887 43 F CB 0.566 39.579 39.000 0.021 0.000 1.457 43 F HN 0.397 nan 8.300 nan 0.000 0.496 44 L N 1.129 122.469 121.223 0.194 0.000 2.298 44 L HA 0.984 5.324 4.340 -0.000 0.000 0.268 44 L C -0.548 176.430 176.870 0.180 0.000 1.010 44 L CA -1.262 53.631 54.840 0.088 0.000 0.812 44 L CB 1.758 43.892 42.059 0.124 0.000 1.331 44 L HN 0.985 nan 8.230 nan 0.000 0.450 45 A N -0.115 122.788 122.820 0.138 0.000 2.455 45 A HA 0.769 5.089 4.320 -0.000 0.000 0.300 45 A C -0.974 176.722 177.584 0.187 0.000 1.040 45 A CA -0.396 51.773 52.037 0.221 0.000 0.697 45 A CB 1.797 20.933 19.000 0.227 0.000 1.265 45 A HN 0.559 nan 8.150 nan 0.000 0.407 46 T N 1.296 115.995 114.554 0.242 0.000 2.809 46 T HA 0.381 4.731 4.350 -0.000 0.000 0.284 46 T C -0.561 174.307 174.700 0.280 0.000 0.992 46 T CA -0.204 62.026 62.100 0.216 0.000 0.957 46 T CB 0.726 69.711 68.868 0.195 0.000 0.942 46 T HN 0.689 nan 8.240 nan 0.000 0.439 47 C N 4.933 124.349 119.300 0.194 0.000 2.464 47 C HA 0.553 5.013 4.460 -0.000 0.000 0.370 47 C C 0.275 175.394 174.990 0.215 0.000 1.267 47 C CA -0.647 58.480 59.018 0.180 0.000 1.781 47 C CB -1.923 25.875 27.740 0.097 0.000 2.431 47 C HN 0.712 nan 8.230 nan 0.000 0.556 48 I N 3.758 124.534 120.570 0.343 0.000 2.534 48 I HA 0.292 4.462 4.170 -0.000 0.000 0.288 48 I C 0.176 176.503 176.117 0.350 0.000 1.077 48 I CA -0.404 61.083 61.300 0.312 0.000 1.051 48 I CB 1.457 39.628 38.000 0.285 0.000 1.234 48 I HN 0.788 nan 8.210 nan 0.000 0.425 49 N N 4.053 122.868 118.700 0.191 0.000 2.735 49 N HA -0.215 4.525 4.740 -0.000 0.000 0.248 49 N C 0.879 176.468 175.510 0.133 0.000 1.083 49 N CA 0.587 53.731 53.050 0.157 0.000 0.703 49 N CB -0.647 37.954 38.487 0.189 0.000 1.005 49 N HN 1.191 nan 8.380 nan 0.000 0.550 50 G N -2.192 106.664 108.800 0.095 0.000 2.162 50 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 50 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 50 G C 0.027 174.928 174.900 0.002 0.000 0.976 50 G CA 0.394 45.523 45.100 0.049 0.000 0.655 50 G HN 0.428 nan 8.290 nan 0.000 0.533 51 V N -0.261 119.625 119.914 -0.047 0.000 2.628 51 V HA 0.617 4.737 4.120 -0.000 0.000 0.306 51 V C 0.556 176.425 176.094 -0.376 0.000 1.045 51 V CA -0.536 61.556 62.300 -0.347 0.000 0.905 51 V CB 1.966 33.294 31.823 -0.827 0.000 0.997 51 V HN 0.554 nan 8.190 nan 0.000 0.436 52 C N 5.772 124.912 119.300 -0.267 0.000 2.176 52 C HA 0.567 5.027 4.460 -0.000 0.000 0.329 52 C C -0.420 174.590 174.990 0.034 0.000 1.113 52 C CA -0.969 58.057 59.018 0.014 0.000 1.562 52 C CB -1.534 26.312 27.740 0.177 0.000 2.040 52 C HN 0.810 nan 8.230 nan 0.000 0.460 53 W N 4.034 125.426 121.300 0.155 0.000 2.381 53 W HA 0.605 5.265 4.660 -0.000 0.000 0.329 53 W C 0.749 177.337 176.519 0.114 0.000 1.157 53 W CA -0.100 57.294 57.345 0.081 0.000 1.240 53 W CB 1.131 30.613 29.460 0.037 0.000 1.199 53 W HN 0.588 nan 8.180 nan 0.000 0.579 54 T N 0.058 114.797 114.554 0.308 0.000 2.700 54 T HA 0.456 4.806 4.350 -0.000 0.000 0.300 54 T C -1.269 173.488 174.700 0.095 0.000 1.262 54 T CA -0.804 61.450 62.100 0.256 0.000 1.010 54 T CB 0.542 69.673 68.868 0.439 0.000 1.463 54 T HN 0.373 nan 8.240 nan 0.000 0.501 55 V N 2.750 122.643 119.914 -0.035 0.000 2.461 55 V HA 0.402 4.522 4.120 -0.000 0.000 0.275 55 V C 1.174 177.078 176.094 -0.316 0.000 1.047 55 V CA -0.417 61.720 62.300 -0.272 0.000 0.955 55 V CB 0.192 31.610 31.823 -0.674 0.000 0.988 55 V HN 0.922 nan 8.190 nan 0.000 0.471 56 Y N 5.006 125.161 120.300 -0.242 0.000 2.193 56 Y HA -0.282 4.268 4.550 -0.000 0.000 0.285 56 Y C 2.463 178.265 175.900 -0.162 0.000 1.166 56 Y CA 2.506 60.510 58.100 -0.159 0.000 1.181 56 Y CB -0.215 38.201 38.460 -0.074 0.000 0.976 56 Y HN 0.907 nan 8.280 nan 0.000 0.520 57 H N -2.484 116.557 119.070 -0.047 0.000 2.563 57 H HA 0.120 4.676 4.556 -0.000 0.000 0.272 57 H C 1.750 176.880 175.328 -0.330 0.000 1.005 57 H CA 0.789 56.755 56.048 -0.138 0.000 1.171 57 H CB -0.218 29.503 29.762 -0.067 0.000 1.351 57 H HN 0.479 nan 8.280 nan 0.000 0.602 58 G N 0.231 108.635 108.800 -0.660 0.000 2.742 58 G HA2 0.203 4.163 3.960 -0.000 0.000 0.204 58 G HA3 0.203 4.163 3.960 -0.000 0.000 0.204 58 G C 1.640 176.160 174.900 -0.633 0.000 1.126 58 G CA 0.414 44.870 45.100 -1.074 0.000 0.829 58 G HN 0.485 nan 8.290 nan 0.000 0.574 59 A N -0.359 122.259 122.820 -0.337 0.000 2.115 59 A HA 0.537 4.857 4.320 -0.000 0.000 0.211 59 A C 1.909 179.405 177.584 -0.147 0.000 1.169 59 A CA 1.374 53.454 52.037 0.072 0.000 0.787 59 A CB -0.516 18.713 19.000 0.383 0.000 0.858 59 A HN 1.663 nan 8.150 nan 0.000 0.474 60 G N -0.087 108.386 108.800 -0.546 0.000 2.591 60 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.298 60 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.298 60 G C 0.942 175.568 174.900 -0.458 0.000 1.195 60 G CA 1.735 46.307 45.100 -0.881 0.000 0.989 60 G HN 1.286 nan 8.290 nan 0.000 0.551 61 T N -1.170 113.292 114.554 -0.154 0.000 3.105 61 T HA 0.464 4.814 4.350 -0.000 0.000 0.253 61 T C 1.022 175.768 174.700 0.077 0.000 1.047 61 T CA 0.622 62.733 62.100 0.019 0.000 0.944 61 T CB 0.203 69.112 68.868 0.068 0.000 1.016 61 T HN 0.659 nan 8.240 nan 0.000 0.544 62 R N 1.856 122.415 120.500 0.098 0.000 2.585 62 R HA 0.221 4.561 4.340 -0.000 0.000 0.275 62 R C 0.535 177.058 176.300 0.372 0.000 1.018 62 R CA 0.260 56.474 56.100 0.190 0.000 1.072 62 R CB 0.292 30.707 30.300 0.192 0.000 0.953 62 R HN 0.212 nan 8.270 nan 0.000 0.419 63 T N 2.500 117.205 114.554 0.252 0.000 2.849 63 T HA 0.339 4.689 4.350 -0.000 0.000 0.284 63 T C 0.070 174.777 174.700 0.011 0.000 1.004 63 T CA -0.607 61.641 62.100 0.246 0.000 1.021 63 T CB 0.556 69.483 68.868 0.098 0.000 1.013 63 T HN 0.431 nan 8.240 nan 0.000 0.527 64 I N 2.221 122.576 120.570 -0.359 0.000 2.525 64 I HA 0.657 4.827 4.170 -0.000 0.000 0.301 64 I C 0.284 176.179 176.117 -0.371 0.000 0.992 64 I CA -1.067 59.820 61.300 -0.687 0.000 1.162 64 I CB 1.459 38.546 38.000 -1.522 0.000 1.332 64 I HN 0.796 nan 8.210 nan 0.000 0.458 65 A N 4.910 127.545 122.820 -0.308 0.000 2.407 65 A HA 0.513 4.833 4.320 -0.000 0.000 0.248 65 A C -0.259 177.213 177.584 -0.187 0.000 1.082 65 A CA 0.031 51.950 52.037 -0.197 0.000 0.785 65 A CB 0.560 19.464 19.000 -0.160 0.000 1.020 65 A HN 0.682 nan 8.150 nan 0.000 0.489 66 S N 1.436 117.058 115.700 -0.130 0.000 2.556 66 S HA 0.627 5.097 4.470 -0.000 0.000 0.271 66 S C -2.481 172.073 174.600 -0.077 0.000 1.135 66 S CA -0.963 57.173 58.200 -0.106 0.000 0.858 66 S CB 1.522 64.664 63.200 -0.097 0.000 1.114 66 S HN 0.313 nan 8.310 nan 0.000 0.468 67 P HA 0.054 nan 4.420 nan 0.000 0.226 67 P C 0.100 177.375 177.300 -0.043 0.000 1.146 67 P CA 1.019 64.089 63.100 -0.051 0.000 0.773 67 P CB 0.067 31.740 31.700 -0.045 0.000 0.772 68 K N -1.161 119.212 120.400 -0.044 0.000 2.455 68 K HA 0.440 4.760 4.320 -0.000 0.000 0.206 68 K C 0.525 177.103 176.600 -0.036 0.000 1.027 68 K CA 0.057 56.323 56.287 -0.036 0.000 1.113 68 K CB 0.756 33.236 32.500 -0.032 0.000 0.850 68 K HN 0.099 nan 8.250 nan 0.000 0.503 69 G N 2.834 111.608 108.800 -0.044 0.000 2.497 69 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.686 69 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.686 69 G C -3.103 171.765 174.900 -0.054 0.000 1.288 69 G CA -1.306 43.768 45.100 -0.043 0.000 0.899 69 G HN -0.104 nan 8.290 nan 0.000 0.608 70 P HA 0.363 nan 4.420 nan 0.000 0.263 70 P C 0.127 177.403 177.300 -0.040 0.000 1.195 70 P CA 0.266 63.331 63.100 -0.057 0.000 0.762 70 P CB 1.476 33.156 31.700 -0.033 0.000 0.799 71 V N 5.808 125.687 119.914 -0.059 0.000 2.435 71 V HA 0.428 4.548 4.120 -0.000 0.000 0.290 71 V C 0.292 176.430 176.094 0.073 0.000 1.030 71 V CA -1.153 61.138 62.300 -0.015 0.000 0.881 71 V CB 0.742 32.541 31.823 -0.040 0.000 0.983 71 V HN 0.491 nan 8.190 nan 0.000 0.445 72 I N 3.685 124.320 120.570 0.109 0.000 2.764 72 I HA 0.464 4.633 4.170 -0.000 0.000 0.294 72 I C 0.361 176.635 176.117 0.261 0.000 1.045 72 I CA -0.574 60.836 61.300 0.183 0.000 1.340 72 I CB 0.679 38.729 38.000 0.083 0.000 1.436 72 I HN 0.677 nan 8.210 nan 0.000 0.567 73 Q N 3.285 123.209 119.800 0.207 0.000 2.315 73 Q HA 0.004 4.344 4.340 -0.000 0.000 0.289 73 Q C 0.429 176.343 176.000 -0.142 0.000 1.044 73 Q CA 0.286 56.032 55.803 -0.095 0.000 0.920 73 Q CB 1.085 29.666 28.738 -0.261 0.000 1.214 73 Q HN 0.751 nan 8.270 nan 0.000 0.392 74 M N 2.302 121.755 119.600 -0.246 0.000 2.447 74 M HA 0.008 4.488 4.480 -0.000 0.000 0.264 74 M C -0.872 174.923 176.300 -0.842 0.000 1.095 74 M CA 1.148 56.149 55.300 -0.498 0.000 1.125 74 M CB 0.622 32.915 32.600 -0.512 0.000 1.389 74 M HN 0.553 nan 8.290 nan 0.000 0.459 75 Y N -1.614 118.598 120.300 -0.148 0.000 2.513 75 Y HA 0.442 4.992 4.550 -0.000 0.000 0.340 75 Y C -0.864 174.996 175.900 -0.068 0.000 1.055 75 Y CA -1.305 56.762 58.100 -0.056 0.000 1.020 75 Y CB 1.914 40.403 38.460 0.047 0.000 1.301 75 Y HN -0.276 nan 8.280 nan 0.000 0.453 76 T N 2.303 116.939 114.554 0.138 0.000 3.050 76 T HA 0.256 4.606 4.350 -0.000 0.000 0.310 76 T C -1.393 173.349 174.700 0.070 0.000 0.978 76 T CA -0.878 61.280 62.100 0.096 0.000 1.013 76 T CB 0.726 69.642 68.868 0.081 0.000 1.000 76 T HN 0.508 nan 8.240 nan 0.000 0.447 77 N N 3.296 122.019 118.700 0.039 0.000 2.716 77 N HA 0.220 4.960 4.740 -0.000 0.000 0.253 77 N C 0.946 176.345 175.510 -0.185 0.000 1.170 77 N CA -0.470 52.555 53.050 -0.042 0.000 0.807 77 N CB 0.980 39.473 38.487 0.010 0.000 1.183 77 N HN 0.283 nan 8.380 nan 0.000 0.524 78 V N 1.678 121.360 119.914 -0.387 0.000 2.332 78 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 78 V C 1.893 177.781 176.094 -0.344 0.000 1.055 78 V CA 2.053 63.929 62.300 -0.707 0.000 1.038 78 V CB -0.530 30.840 31.823 -0.755 0.000 0.651 78 V HN 0.605 nan 8.190 nan 0.000 0.450 79 D N -0.302 119.974 120.400 -0.206 0.000 2.149 79 D HA -0.235 4.405 4.640 -0.000 0.000 0.198 79 D C 2.134 178.377 176.300 -0.095 0.000 0.990 79 D CA 1.364 55.289 54.000 -0.125 0.000 0.839 79 D CB -0.037 40.709 40.800 -0.090 0.000 0.948 79 D HN 0.382 nan 8.370 nan 0.000 0.460 80 Q N -0.217 119.530 119.800 -0.089 0.000 2.424 80 Q HA 0.090 4.430 4.340 -0.000 0.000 0.204 80 Q C -0.176 175.802 176.000 -0.037 0.000 0.933 80 Q CA 0.667 56.434 55.803 -0.061 0.000 0.929 80 Q CB 0.296 28.998 28.738 -0.060 0.000 1.037 80 Q HN 0.243 nan 8.270 nan 0.000 0.511 81 D N -1.357 119.018 120.400 -0.042 0.000 2.835 81 D HA -0.195 4.445 4.640 -0.000 0.000 0.230 81 D C -1.546 174.790 176.300 0.061 0.000 1.130 81 D CA 0.400 54.427 54.000 0.044 0.000 0.738 81 D CB -1.147 39.705 40.800 0.087 0.000 1.090 81 D HN 0.220 nan 8.370 nan 0.000 0.433 82 L N 0.173 121.430 121.223 0.056 0.000 2.410 82 L HA 0.785 5.125 4.340 -0.000 0.000 0.270 82 L C -0.836 176.121 176.870 0.145 0.000 0.983 82 L CA -0.779 54.114 54.840 0.087 0.000 0.822 82 L CB 2.030 44.110 42.059 0.035 0.000 1.285 82 L HN 0.119 nan 8.230 nan 0.000 0.409 83 V N 1.211 121.199 119.914 0.124 0.000 3.078 83 V HA 1.100 5.220 4.120 -0.000 0.000 0.311 83 V C -0.576 175.453 176.094 -0.109 0.000 1.138 83 V CA 0.099 62.384 62.300 -0.025 0.000 1.007 83 V CB 1.739 33.410 31.823 -0.254 0.000 1.045 83 V HN 1.066 nan 8.190 nan 0.000 0.432 84 G N 2.112 110.707 108.800 -0.342 0.000 2.766 84 G HA2 0.603 4.563 3.960 -0.000 0.000 0.297 84 G HA3 0.603 4.563 3.960 -0.000 0.000 0.297 84 G C -1.526 173.102 174.900 -0.455 0.000 1.431 84 G CA -0.588 44.204 45.100 -0.513 0.000 1.042 84 G HN 0.799 nan 8.290 nan 0.000 0.542 85 W N 0.605 121.795 121.300 -0.183 0.000 2.762 85 W HA 0.448 5.108 4.660 -0.000 0.000 0.355 85 W C -2.390 174.019 176.519 -0.183 0.000 1.124 85 W CA -2.062 55.194 57.345 -0.147 0.000 1.141 85 W CB 1.681 31.087 29.460 -0.091 0.000 1.432 85 W HN 0.266 nan 8.180 nan 0.000 0.586 86 P HA 0.043 nan 4.420 nan 0.000 0.268 86 P C -0.212 177.100 177.300 0.020 0.000 1.205 86 P CA 0.314 63.423 63.100 0.016 0.000 0.771 86 P CB 0.361 32.064 31.700 0.006 0.000 0.858 87 A N 5.930 128.747 122.820 -0.006 0.000 2.573 87 A HA 0.129 4.449 4.320 -0.000 0.000 0.250 87 A C -1.312 176.264 177.584 -0.013 0.000 1.049 87 A CA -0.407 51.630 52.037 -0.000 0.000 0.767 87 A CB -1.252 17.751 19.000 0.005 0.000 0.965 87 A HN 0.442 nan 8.150 nan 0.000 0.514 88 P HA 0.164 nan 4.420 nan 0.000 0.296 88 P C -0.718 176.556 177.300 -0.043 0.000 1.295 88 P CA -0.154 62.912 63.100 -0.057 0.000 0.754 88 P CB 0.332 31.977 31.700 -0.090 0.000 1.311 89 Q N -1.379 118.390 119.800 -0.053 0.000 2.267 89 Q HA 0.503 4.843 4.340 -0.000 0.000 0.255 89 Q C 0.908 176.885 176.000 -0.037 0.000 0.923 89 Q CA 0.559 56.337 55.803 -0.041 0.000 0.925 89 Q CB 0.012 28.722 28.738 -0.046 0.000 1.195 89 Q HN 0.839 nan 8.270 nan 0.000 0.417 90 G N 1.226 110.010 108.800 -0.026 0.000 2.171 90 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.238 90 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.238 90 G C -0.162 174.729 174.900 -0.016 0.000 1.039 90 G CA 0.249 45.336 45.100 -0.022 0.000 0.759 90 G HN 0.891 nan 8.290 nan 0.000 0.501 91 S N -1.236 114.457 115.700 -0.011 0.000 2.599 91 S HA 0.920 5.390 4.470 -0.000 0.000 0.287 91 S C -0.358 174.245 174.600 0.007 0.000 1.105 91 S CA -0.293 57.907 58.200 -0.001 0.000 0.899 91 S CB 2.344 65.545 63.200 0.002 0.000 1.100 91 S HN 1.271 nan 8.310 nan 0.000 0.482 92 R N 0.145 120.654 120.500 0.015 0.000 2.744 92 R HA 0.766 5.106 4.340 -0.000 0.000 0.279 92 R C -1.088 175.229 176.300 0.029 0.000 0.977 92 R CA -0.703 55.407 56.100 0.017 0.000 0.906 92 R CB 1.490 31.797 30.300 0.013 0.000 1.197 92 R HN 0.480 nan 8.270 nan 0.000 0.463 93 S N 1.873 117.591 115.700 0.031 0.000 2.537 93 S HA 0.257 4.727 4.470 -0.000 0.000 0.275 93 S C -0.417 174.199 174.600 0.026 0.000 1.272 93 S CA -0.708 57.519 58.200 0.045 0.000 1.050 93 S CB 0.802 64.033 63.200 0.052 0.000 0.961 93 S HN 0.440 nan 8.310 nan 0.000 0.496 94 L N 3.473 124.719 121.223 0.039 0.000 2.375 94 L HA 0.425 4.765 4.340 -0.000 0.000 0.271 94 L C 0.188 177.034 176.870 -0.038 0.000 1.107 94 L CA 0.306 55.150 54.840 0.008 0.000 0.806 94 L CB 0.977 43.060 42.059 0.040 0.000 1.146 94 L HN 0.582 nan 8.230 nan 0.000 0.447 95 T N 5.389 119.852 114.554 -0.152 0.000 2.856 95 T HA 0.425 4.775 4.350 -0.000 0.000 0.292 95 T C -2.423 172.157 174.700 -0.200 0.000 0.980 95 T CA -0.942 60.998 62.100 -0.266 0.000 1.091 95 T CB 1.055 69.540 68.868 -0.638 0.000 0.936 95 T HN 0.464 nan 8.240 nan 0.000 0.503 96 P HA 0.199 nan 4.420 nan 0.000 0.274 96 P C -0.164 177.169 177.300 0.056 0.000 1.237 96 P CA -0.689 62.399 63.100 -0.021 0.000 0.793 96 P CB 0.444 32.131 31.700 -0.021 0.000 0.977 97 C N 1.996 121.353 119.300 0.095 0.000 2.652 97 C HA 0.321 4.781 4.460 -0.000 0.000 0.412 97 C C 1.347 176.396 174.990 0.097 0.000 1.294 97 C CA 0.830 59.932 59.018 0.140 0.000 2.127 97 C CB -0.985 26.802 27.740 0.078 0.000 2.691 97 C HN 0.765 nan 8.230 nan 0.000 0.615 98 T N -0.232 114.386 114.554 0.106 0.000 3.192 98 T HA 0.082 4.432 4.350 -0.000 0.000 0.295 98 T C 0.650 175.376 174.700 0.042 0.000 0.947 98 T CA 0.409 62.550 62.100 0.068 0.000 0.916 98 T CB -0.934 67.982 68.868 0.081 0.000 1.169 98 T HN 0.913 nan 8.240 nan 0.000 0.540 99 C N 0.248 119.566 119.300 0.030 0.000 3.065 99 C HA 0.724 5.184 4.460 -0.000 0.000 0.285 99 C C 2.147 177.145 174.990 0.013 0.000 1.257 99 C CA -0.042 58.983 59.018 0.012 0.000 1.691 99 C CB -1.022 26.711 27.740 -0.010 0.000 2.089 99 C HN 0.858 nan 8.230 nan 0.000 0.630 100 G N 1.872 110.683 108.800 0.020 0.000 2.249 100 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.273 100 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.273 100 G C 0.107 175.017 174.900 0.017 0.000 1.036 100 G CA 0.703 45.815 45.100 0.021 0.000 0.824 100 G HN 0.961 nan 8.290 nan 0.000 0.504 101 S N -1.067 114.640 115.700 0.013 0.000 2.585 101 S HA 0.562 5.032 4.470 -0.000 0.000 0.273 101 S C 1.513 176.117 174.600 0.006 0.000 1.339 101 S CA 0.568 58.775 58.200 0.011 0.000 1.028 101 S CB 1.044 64.253 63.200 0.015 0.000 0.906 101 S HN 0.498 nan 8.310 nan 0.000 0.528 102 S N 1.842 117.542 115.700 -0.000 0.000 2.540 102 S HA 0.172 4.642 4.470 -0.000 0.000 0.218 102 S C -0.493 174.078 174.600 -0.049 0.000 0.977 102 S CA -0.302 57.894 58.200 -0.007 0.000 0.918 102 S CB 0.030 63.232 63.200 0.003 0.000 0.806 102 S HN 0.702 nan 8.310 nan 0.000 0.496 103 D N 2.456 122.817 120.400 -0.065 0.000 2.456 103 D HA 0.289 4.929 4.640 -0.000 0.000 0.219 103 D C -0.704 175.434 176.300 -0.270 0.000 1.126 103 D CA -0.227 53.675 54.000 -0.163 0.000 0.890 103 D CB 1.006 41.763 40.800 -0.071 0.000 1.025 103 D HN 0.075 nan 8.370 nan 0.000 0.511 104 L N 1.752 122.748 121.223 -0.379 0.000 2.400 104 L HA 0.419 4.759 4.340 -0.000 0.000 0.264 104 L C -0.488 175.959 176.870 -0.705 0.000 1.061 104 L CA -0.851 53.774 54.840 -0.357 0.000 0.799 104 L CB 0.229 42.132 42.059 -0.260 0.000 1.240 104 L HN 0.252 nan 8.230 nan 0.000 0.461 105 Y N 1.031 121.284 120.300 -0.079 0.000 2.317 105 Y HA 0.460 5.010 4.550 -0.000 0.000 0.325 105 Y C -0.465 175.390 175.900 -0.075 0.000 1.066 105 Y CA -0.566 57.498 58.100 -0.060 0.000 1.203 105 Y CB 1.618 40.055 38.460 -0.038 0.000 1.127 105 Y HN 0.319 nan 8.280 nan 0.000 0.451 106 L N 4.374 125.596 121.223 -0.002 0.000 2.331 106 L HA 0.655 4.995 4.340 -0.000 0.000 0.278 106 L C -0.819 176.044 176.870 -0.012 0.000 1.106 106 L CA -0.371 54.432 54.840 -0.062 0.000 0.824 106 L CB 0.630 42.578 42.059 -0.186 0.000 1.142 106 L HN 0.430 nan 8.230 nan 0.000 0.443 107 V N 3.967 123.879 119.914 -0.003 0.000 2.370 107 V HA 0.411 4.531 4.120 -0.000 0.000 0.283 107 V C 0.543 176.636 176.094 -0.002 0.000 1.023 107 V CA -0.408 61.900 62.300 0.013 0.000 0.857 107 V CB 1.140 32.980 31.823 0.029 0.000 0.985 107 V HN 0.909 nan 8.190 nan 0.000 0.443 108 T N 2.062 116.601 114.554 -0.024 0.000 2.824 108 T HA 0.298 4.648 4.350 -0.000 0.000 0.277 108 T C 1.210 175.880 174.700 -0.050 0.000 0.975 108 T CA -0.406 61.670 62.100 -0.039 0.000 0.966 108 T CB 0.788 69.589 68.868 -0.112 0.000 1.054 108 T HN 0.757 nan 8.240 nan 0.000 0.533 109 R N -0.228 120.205 120.500 -0.113 0.000 2.293 109 R HA -0.041 4.299 4.340 -0.000 0.000 0.219 109 R C 1.079 177.168 176.300 -0.352 0.000 1.091 109 R CA 1.105 57.070 56.100 -0.226 0.000 1.004 109 R CB -0.581 29.541 30.300 -0.297 0.000 0.865 109 R HN 0.700 nan 8.270 nan 0.000 0.469 110 H N 0.144 119.176 119.070 -0.064 0.000 2.549 110 H HA 0.347 4.903 4.556 -0.000 0.000 0.279 110 H C 0.780 176.081 175.328 -0.045 0.000 1.018 110 H CA 0.339 56.349 56.048 -0.062 0.000 1.175 110 H CB 1.079 30.780 29.762 -0.102 0.000 1.485 110 H HN 0.397 nan 8.280 nan 0.000 0.543 111 A N 0.987 123.821 122.820 0.024 0.000 2.945 111 A HA -0.182 4.138 4.320 -0.000 0.000 0.251 111 A C -0.101 177.503 177.584 0.034 0.000 1.355 111 A CA 0.777 52.827 52.037 0.023 0.000 0.905 111 A CB -1.770 17.245 19.000 0.025 0.000 1.104 111 A HN 0.385 nan 8.150 nan 0.000 0.733 112 D N -0.475 119.943 120.400 0.029 0.000 2.313 112 D HA 0.470 5.110 4.640 -0.000 0.000 0.247 112 D C 0.128 176.463 176.300 0.058 0.000 1.094 112 D CA 0.174 54.205 54.000 0.052 0.000 0.925 112 D CB 1.541 42.356 40.800 0.026 0.000 1.188 112 D HN 0.269 nan 8.370 nan 0.000 0.430 113 V N 2.437 122.408 119.914 0.094 0.000 2.409 113 V HA 0.375 4.495 4.120 -0.000 0.000 0.291 113 V C 0.191 176.370 176.094 0.141 0.000 1.020 113 V CA -0.681 61.682 62.300 0.105 0.000 0.848 113 V CB 1.443 33.322 31.823 0.093 0.000 0.990 113 V HN 0.347 nan 8.190 nan 0.000 0.430 114 I N 6.711 127.352 120.570 0.119 0.000 2.382 114 I HA 0.382 4.552 4.170 -0.000 0.000 0.285 114 I C -2.581 173.550 176.117 0.022 0.000 1.007 114 I CA -2.065 59.288 61.300 0.088 0.000 1.142 114 I CB 2.467 40.505 38.000 0.064 0.000 1.289 114 I HN 0.394 nan 8.210 nan 0.000 0.453 115 P HA 0.130 nan 4.420 nan 0.000 0.267 115 P C -0.877 176.304 177.300 -0.199 0.000 1.205 115 P CA 0.011 62.986 63.100 -0.208 0.000 0.765 115 P CB 0.832 32.470 31.700 -0.103 0.000 0.828 116 V N 4.356 124.097 119.914 -0.288 0.000 2.709 116 V HA 0.496 4.616 4.120 -0.000 0.000 0.308 116 V C -0.054 175.937 176.094 -0.172 0.000 1.062 116 V CA -0.750 61.450 62.300 -0.168 0.000 0.901 116 V CB 2.325 34.070 31.823 -0.131 0.000 1.003 116 V HN 0.330 nan 8.190 nan 0.000 0.425 117 R N 3.445 123.893 120.500 -0.086 0.000 2.255 117 R HA 0.423 4.763 4.340 -0.000 0.000 0.326 117 R C -0.109 176.193 176.300 0.004 0.000 0.986 117 R CA -0.496 55.569 56.100 -0.059 0.000 0.847 117 R CB 0.607 30.882 30.300 -0.042 0.000 1.111 117 R HN 0.722 nan 8.270 nan 0.000 0.452 118 R N 3.750 124.265 120.500 0.024 0.000 2.446 118 R HA 0.046 4.386 4.340 -0.000 0.000 0.314 118 R C -0.007 176.336 176.300 0.071 0.000 1.003 118 R CA 0.074 56.238 56.100 0.106 0.000 1.018 118 R CB 0.540 30.913 30.300 0.122 0.000 0.945 118 R HN 0.576 nan 8.270 nan 0.000 0.419 119 R N 2.543 123.085 120.500 0.071 0.000 2.308 119 R HA 0.252 4.592 4.340 -0.000 0.000 0.202 119 R C 0.444 176.751 176.300 0.011 0.000 0.898 119 R CA 0.494 56.612 56.100 0.029 0.000 1.046 119 R CB 1.183 31.493 30.300 0.017 0.000 1.026 119 R HN 0.833 nan 8.270 nan 0.000 0.512 120 G N -0.430 108.377 108.800 0.013 0.000 2.349 120 G HA2 0.066 4.026 3.960 -0.000 0.000 0.294 120 G HA3 0.066 4.026 3.960 -0.000 0.000 0.294 120 G C -0.665 174.197 174.900 -0.063 0.000 1.380 120 G CA -0.595 44.489 45.100 -0.026 0.000 0.811 120 G HN -0.175 nan 8.290 nan 0.000 0.519 121 D N 0.022 120.375 120.400 -0.078 0.000 2.191 121 D HA -0.175 4.465 4.640 -0.000 0.000 0.190 121 D C 2.288 178.390 176.300 -0.331 0.000 1.007 121 D CA 2.711 56.651 54.000 -0.100 0.000 0.865 121 D CB 0.019 40.764 40.800 -0.090 0.000 0.929 121 D HN 0.682 nan 8.370 nan 0.000 0.447 122 S N -1.890 113.485 115.700 -0.541 0.000 2.809 122 S HA 0.434 4.904 4.470 -0.000 0.000 0.248 122 S C 0.102 174.088 174.600 -1.023 0.000 1.071 122 S CA -0.811 56.769 58.200 -1.034 0.000 1.059 122 S CB 0.900 63.804 63.200 -0.493 0.000 0.923 122 S HN 0.114 nan 8.310 nan 0.000 0.516 123 R N 0.069 120.127 120.500 -0.736 0.000 2.668 123 R HA 0.753 5.093 4.340 -0.000 0.000 0.272 123 R C -0.810 175.528 176.300 0.063 0.000 1.019 123 R CA 0.127 56.083 56.100 -0.240 0.000 0.894 123 R CB 1.399 31.622 30.300 -0.128 0.000 1.228 123 R HN 0.327 nan 8.270 nan 0.000 0.460 124 G N 0.728 109.640 108.800 0.187 0.000 2.720 124 G HA2 0.441 4.401 3.960 -0.000 0.000 0.295 124 G HA3 0.441 4.401 3.960 -0.000 0.000 0.295 124 G C -1.585 173.375 174.900 0.100 0.000 1.437 124 G CA -0.543 44.667 45.100 0.184 0.000 0.886 124 G HN 0.721 nan 8.290 nan 0.000 0.509 125 S N 0.994 116.723 115.700 0.048 0.000 2.462 125 S HA 0.637 5.107 4.470 -0.000 0.000 0.294 125 S C 0.186 174.785 174.600 -0.002 0.000 1.144 125 S CA -0.817 57.397 58.200 0.023 0.000 1.088 125 S CB 1.297 64.504 63.200 0.012 0.000 1.009 125 S HN 0.602 nan 8.310 nan 0.000 0.484 126 L N 3.598 124.820 121.223 -0.002 0.000 2.455 126 L HA 0.113 4.453 4.340 -0.000 0.000 0.272 126 L C 1.367 178.222 176.870 -0.025 0.000 1.174 126 L CA -0.377 54.451 54.840 -0.021 0.000 0.869 126 L CB 0.033 42.087 42.059 -0.009 0.000 1.130 126 L HN 0.776 nan 8.230 nan 0.000 0.474 127 L N 2.029 123.228 121.223 -0.040 0.000 2.450 127 L HA -0.078 4.262 4.340 -0.000 0.000 0.224 127 L C 0.257 177.112 176.870 -0.025 0.000 1.149 127 L CA 0.850 55.670 54.840 -0.034 0.000 0.816 127 L CB -0.306 41.728 42.059 -0.042 0.000 0.932 127 L HN 0.659 nan 8.230 nan 0.000 0.449 128 S N -1.285 114.400 115.700 -0.026 0.000 2.680 128 S HA 0.362 4.832 4.470 -0.000 0.000 0.262 128 S C -2.452 172.127 174.600 -0.035 0.000 1.138 128 S CA -0.983 57.198 58.200 -0.032 0.000 1.072 128 S CB 1.799 64.975 63.200 -0.040 0.000 1.097 128 S HN -0.175 nan 8.310 nan 0.000 0.468 129 P HA 0.195 nan 4.420 nan 0.000 0.266 129 P C -0.390 176.885 177.300 -0.042 0.000 1.193 129 P CA -0.108 62.981 63.100 -0.018 0.000 0.770 129 P CB 0.486 32.180 31.700 -0.010 0.000 0.836 130 R N 2.611 123.098 120.500 -0.021 0.000 2.795 130 R HA 0.494 4.834 4.340 -0.000 0.000 0.275 130 R C -2.714 173.598 176.300 0.020 0.000 0.981 130 R CA -2.503 53.566 56.100 -0.052 0.000 0.917 130 R CB 0.716 30.996 30.300 -0.033 0.000 1.202 130 R HN 0.226 nan 8.270 nan 0.000 0.469 131 P HA 0.017 nan 4.420 nan 0.000 0.266 131 P C 1.055 178.425 177.300 0.118 0.000 1.195 131 P CA -0.188 62.947 63.100 0.057 0.000 0.768 131 P CB 0.466 32.197 31.700 0.051 0.000 0.838 132 I N 3.501 124.133 120.570 0.104 0.000 2.248 132 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 132 I C 1.804 178.014 176.117 0.156 0.000 1.107 132 I CA 2.172 63.548 61.300 0.127 0.000 1.373 132 I CB -0.945 37.114 38.000 0.098 0.000 1.055 132 I HN 0.356 nan 8.210 nan 0.000 0.418 133 S N -0.626 115.160 115.700 0.143 0.000 2.400 133 S HA -0.296 4.174 4.470 -0.000 0.000 0.232 133 S C 2.168 176.882 174.600 0.191 0.000 1.025 133 S CA 1.299 59.588 58.200 0.148 0.000 0.993 133 S CB -1.386 61.885 63.200 0.117 0.000 0.808 133 S HN 0.609 nan 8.310 nan 0.000 0.478 134 Y N 1.917 122.259 120.300 0.070 0.000 2.165 134 Y HA 0.009 4.559 4.550 -0.000 0.000 0.286 134 Y C 1.654 177.629 175.900 0.125 0.000 1.155 134 Y CA 1.152 59.294 58.100 0.069 0.000 1.164 134 Y CB -0.342 38.141 38.460 0.039 0.000 0.978 134 Y HN 0.227 nan 8.280 nan 0.000 0.513 135 L N 0.294 121.632 121.223 0.191 0.000 2.592 135 L HA 0.064 4.404 4.340 -0.000 0.000 0.227 135 L C 0.865 177.879 176.870 0.239 0.000 1.127 135 L CA 0.380 55.320 54.840 0.167 0.000 0.884 135 L CB -0.638 41.545 42.059 0.207 0.000 1.065 135 L HN -0.111 nan 8.230 nan 0.000 0.457 136 K N 0.977 121.495 120.400 0.197 0.000 2.451 136 K HA 0.144 4.464 4.320 -0.000 0.000 0.280 136 K C 1.121 177.825 176.600 0.174 0.000 1.020 136 K CA 0.982 57.381 56.287 0.187 0.000 1.008 136 K CB 0.213 32.808 32.500 0.159 0.000 0.917 136 K HN 0.315 nan 8.250 nan 0.000 0.478 137 G N 2.810 111.716 108.800 0.177 0.000 2.168 137 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.263 137 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.263 137 G C 0.496 175.497 174.900 0.168 0.000 0.977 137 G CA 0.708 45.905 45.100 0.161 0.000 0.659 137 G HN 0.592 nan 8.290 nan 0.000 0.533 138 S N -0.009 115.837 115.700 0.245 0.000 2.540 138 S HA 0.338 4.808 4.470 -0.000 0.000 0.218 138 S C 1.166 176.044 174.600 0.463 0.000 0.977 138 S CA 0.458 58.838 58.200 0.300 0.000 0.918 138 S CB 0.516 63.879 63.200 0.272 0.000 0.806 138 S HN 0.577 nan 8.310 nan 0.000 0.496 139 S N 1.360 117.232 115.700 0.287 0.000 2.537 139 S HA 0.448 4.918 4.470 -0.000 0.000 0.286 139 S C 1.408 176.098 174.600 0.150 0.000 1.299 139 S CA 0.480 58.669 58.200 -0.018 0.000 1.067 139 S CB 0.791 63.886 63.200 -0.175 0.000 0.864 139 S HN 0.669 nan 8.310 nan 0.000 0.494 140 G N 2.339 111.223 108.800 0.139 0.000 2.284 140 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.216 140 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.216 140 G C 0.457 175.492 174.900 0.226 0.000 1.009 140 G CA -0.249 44.971 45.100 0.200 0.000 0.625 140 G HN 1.106 nan 8.290 nan 0.000 0.501 141 G N 1.333 110.289 108.800 0.259 0.000 2.716 141 G HA2 0.514 4.474 3.960 -0.000 0.000 0.251 141 G HA3 0.514 4.474 3.960 -0.000 0.000 0.251 141 G C -1.879 173.131 174.900 0.183 0.000 1.224 141 G CA 0.170 45.395 45.100 0.207 0.000 0.891 141 G HN 0.466 nan 8.290 nan 0.000 0.561 142 P HA 0.425 nan 4.420 nan 0.000 0.287 142 P C -1.095 176.216 177.300 0.018 0.000 1.279 142 P CA -0.706 62.435 63.100 0.069 0.000 0.867 142 P CB 2.098 33.834 31.700 0.060 0.000 1.127 143 L N 2.055 123.247 121.223 -0.052 0.000 2.318 143 L HA 0.310 4.650 4.340 -0.000 0.000 0.277 143 L C -0.270 176.546 176.870 -0.089 0.000 1.008 143 L CA -0.780 53.978 54.840 -0.138 0.000 0.846 143 L CB 0.942 42.773 42.059 -0.379 0.000 1.220 143 L HN 0.191 nan 8.230 nan 0.000 0.423 144 L N 3.121 124.350 121.223 0.011 0.000 2.357 144 L HA 0.440 4.780 4.340 -0.000 0.000 0.273 144 L C 0.483 177.436 176.870 0.138 0.000 1.080 144 L CA -0.355 54.529 54.840 0.074 0.000 0.803 144 L CB 1.128 43.246 42.059 0.097 0.000 1.174 144 L HN 0.687 nan 8.230 nan 0.000 0.443 145 C N 1.553 120.914 119.300 0.102 0.000 2.517 145 C HA 0.514 4.974 4.460 -0.000 0.000 0.357 145 C C -1.136 173.943 174.990 0.149 0.000 1.485 145 C CA -1.251 57.835 59.018 0.113 0.000 2.148 145 C CB 0.278 28.038 27.740 0.034 0.000 2.019 145 C HN 0.763 nan 8.230 nan 0.000 0.576 146 P HA 0.041 nan 4.420 nan 0.000 0.223 146 P C 1.052 178.294 177.300 -0.095 0.000 1.144 146 P CA 2.189 65.312 63.100 0.039 0.000 0.783 146 P CB -0.118 31.616 31.700 0.057 0.000 0.771 147 A N -1.284 121.450 122.820 -0.144 0.000 2.308 147 A HA 0.500 4.820 4.320 -0.000 0.000 0.217 147 A C 1.663 179.133 177.584 -0.189 0.000 1.216 147 A CA 0.616 52.497 52.037 -0.260 0.000 0.864 147 A CB -0.929 17.753 19.000 -0.530 0.000 0.902 147 A HN 0.219 nan 8.150 nan 0.000 0.499 148 G N -0.957 107.801 108.800 -0.069 0.000 2.159 148 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.256 148 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.256 148 G C 0.051 175.067 174.900 0.193 0.000 0.977 148 G CA 0.431 45.558 45.100 0.045 0.000 0.652 148 G HN 0.777 nan 8.290 nan 0.000 0.531 149 H N 0.379 119.452 119.070 0.005 0.000 2.505 149 H HA 0.556 5.112 4.556 -0.000 0.000 0.351 149 H C 0.842 176.169 175.328 -0.001 0.000 1.151 149 H CA -0.501 55.550 56.048 0.005 0.000 1.339 149 H CB 1.314 31.079 29.762 0.005 0.000 1.483 149 H HN 0.448 nan 8.280 nan 0.000 0.558 150 A N 2.481 125.365 122.820 0.108 0.000 2.451 150 A HA 0.147 4.467 4.320 -0.000 0.000 0.266 150 A C 0.981 178.566 177.584 0.002 0.000 1.119 150 A CA -0.406 51.650 52.037 0.032 0.000 0.786 150 A CB 0.034 19.040 19.000 0.009 0.000 1.061 150 A HN 0.587 nan 8.150 nan 0.000 0.503 151 V N 2.781 122.663 119.914 -0.054 0.000 2.685 151 V HA 0.388 4.508 4.120 -0.000 0.000 0.244 151 V C 1.363 177.386 176.094 -0.119 0.000 1.054 151 V CA 1.412 63.656 62.300 -0.094 0.000 1.076 151 V CB -0.601 31.111 31.823 -0.184 0.000 0.725 151 V HN 1.221 nan 8.190 nan 0.000 0.467 152 G N -0.713 107.984 108.800 -0.172 0.000 2.430 152 G HA2 0.513 4.473 3.960 -0.000 0.000 0.300 152 G HA3 0.513 4.473 3.960 -0.000 0.000 0.300 152 G C -2.442 172.439 174.900 -0.033 0.000 1.330 152 G CA -0.639 44.419 45.100 -0.070 0.000 0.813 152 G HN -0.081 nan 8.290 nan 0.000 0.487 153 L N 0.815 122.089 121.223 0.084 0.000 2.296 153 L HA 0.546 4.886 4.340 -0.000 0.000 0.286 153 L C -0.108 176.922 176.870 0.265 0.000 1.023 153 L CA -0.879 54.041 54.840 0.133 0.000 0.812 153 L CB 1.212 43.322 42.059 0.086 0.000 1.223 153 L HN 0.505 nan 8.230 nan 0.000 0.421 154 F N 3.974 123.986 119.950 0.104 0.000 2.571 154 F HA 0.028 4.555 4.527 -0.000 0.000 0.390 154 F C 1.327 177.222 175.800 0.157 0.000 1.043 154 F CA 0.654 58.742 58.000 0.147 0.000 1.164 154 F CB 0.216 39.282 39.000 0.110 0.000 1.049 154 F HN 0.625 nan 8.300 nan 0.000 0.552 155 R N 3.723 124.212 120.500 -0.018 0.000 2.103 155 R HA 0.523 4.863 4.340 -0.000 0.000 0.212 155 R C -0.530 175.572 176.300 -0.331 0.000 1.107 155 R CA 0.830 56.845 56.100 -0.141 0.000 1.025 155 R CB 0.226 30.546 30.300 0.034 0.000 0.929 155 R HN 0.689 nan 8.270 nan 0.000 0.456 156 A N -0.157 122.465 122.820 -0.329 0.000 2.577 156 A HA 0.629 4.949 4.320 -0.000 0.000 0.297 156 A C -1.617 176.076 177.584 0.181 0.000 1.060 156 A CA -0.467 51.450 52.037 -0.200 0.000 0.697 156 A CB 1.247 20.191 19.000 -0.092 0.000 1.281 156 A HN 0.266 nan 8.150 nan 0.000 0.402 157 A N 0.875 123.853 122.820 0.264 0.000 2.366 157 A HA 0.584 4.904 4.320 -0.000 0.000 0.272 157 A C -0.198 177.490 177.584 0.172 0.000 1.135 157 A CA -0.246 52.003 52.037 0.353 0.000 0.804 157 A CB 0.199 19.409 19.000 0.350 0.000 1.064 157 A HN 1.455 nan 8.150 nan 0.000 0.499 158 V N 3.529 123.531 119.914 0.146 0.000 2.320 158 V HA 0.213 4.333 4.120 -0.000 0.000 0.265 158 V C -0.009 176.127 176.094 0.071 0.000 1.048 158 V CA -0.472 61.878 62.300 0.083 0.000 0.865 158 V CB -0.349 31.514 31.823 0.066 0.000 1.043 158 V HN 1.003 nan 8.190 nan 0.000 0.474 159 C N 2.878 122.213 119.300 0.058 0.000 2.397 159 C HA 0.833 5.293 4.460 -0.000 0.000 0.343 159 C C 0.519 175.528 174.990 0.032 0.000 1.188 159 C CA -0.697 58.351 59.018 0.050 0.000 1.992 159 C CB 1.147 28.921 27.740 0.056 0.000 2.358 159 C HN 0.716 nan 8.230 nan 0.000 0.518 160 T N 2.114 116.685 114.554 0.028 0.000 3.009 160 T HA 0.463 4.813 4.350 -0.000 0.000 0.346 160 T C -0.247 174.464 174.700 0.019 0.000 1.092 160 T CA -0.478 61.634 62.100 0.020 0.000 1.080 160 T CB 0.163 69.040 68.868 0.016 0.000 1.037 160 T HN 0.796 nan 8.240 nan 0.000 0.487 161 R N 1.831 122.342 120.500 0.018 0.000 3.201 161 R HA -0.203 4.137 4.340 -0.000 0.000 0.254 161 R C 1.177 177.489 176.300 0.021 0.000 0.978 161 R CA 0.580 56.690 56.100 0.016 0.000 0.661 161 R CB -2.174 28.133 30.300 0.012 0.000 1.170 161 R HN 1.253 nan 8.270 nan 0.000 0.430 162 G N -1.389 107.427 108.800 0.027 0.000 2.189 162 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.267 162 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.267 162 G C 0.175 175.099 174.900 0.040 0.000 0.975 162 G CA 0.252 45.373 45.100 0.035 0.000 0.644 162 G HN 0.348 nan 8.290 nan 0.000 0.537 163 V N 1.346 121.281 119.914 0.034 0.000 2.334 163 V HA 0.725 4.845 4.120 -0.000 0.000 0.281 163 V C 0.719 176.839 176.094 0.043 0.000 1.016 163 V CA -0.404 61.916 62.300 0.033 0.000 0.832 163 V CB 1.278 33.111 31.823 0.018 0.000 0.999 163 V HN 1.027 nan 8.190 nan 0.000 0.439 164 A N 4.918 127.774 122.820 0.061 0.000 2.444 164 A HA 0.398 4.718 4.320 -0.000 0.000 0.273 164 A C 0.936 178.551 177.584 0.052 0.000 1.136 164 A CA -0.067 52.015 52.037 0.075 0.000 0.799 164 A CB 0.095 19.162 19.000 0.111 0.000 1.081 164 A HN 0.915 nan 8.150 nan 0.000 0.509 165 K N 1.354 121.781 120.400 0.045 0.000 2.367 165 K HA 0.419 4.739 4.320 -0.000 0.000 0.195 165 K C 0.470 177.090 176.600 0.034 0.000 1.060 165 K CA 0.889 57.194 56.287 0.029 0.000 1.022 165 K CB 0.646 33.159 32.500 0.021 0.000 0.894 165 K HN 0.788 nan 8.250 nan 0.000 0.540 166 A N 0.677 123.530 122.820 0.055 0.000 2.568 166 A HA 0.686 5.006 4.320 -0.000 0.000 0.291 166 A C -1.433 176.221 177.584 0.117 0.000 1.159 166 A CA -0.686 51.392 52.037 0.068 0.000 0.679 166 A CB 1.339 20.372 19.000 0.056 0.000 1.285 166 A HN -0.055 nan 8.150 nan 0.000 0.428 167 V N -2.152 117.856 119.914 0.157 0.000 3.114 167 V HA 0.802 4.922 4.120 -0.000 0.000 0.308 167 V C -1.619 174.640 176.094 0.276 0.000 1.168 167 V CA -0.832 61.639 62.300 0.285 0.000 1.015 167 V CB 1.964 33.968 31.823 0.302 0.000 1.050 167 V HN 0.731 nan 8.190 nan 0.000 0.433 168 D N 1.859 122.441 120.400 0.304 0.000 2.185 168 D HA 0.818 5.458 4.640 -0.000 0.000 0.247 168 D C -0.815 175.659 176.300 0.290 0.000 1.027 168 D CA 0.169 54.248 54.000 0.132 0.000 0.861 168 D CB 1.774 42.607 40.800 0.056 0.000 1.202 168 D HN 0.713 nan 8.370 nan 0.000 0.453 169 F N -0.252 119.764 119.950 0.109 0.000 2.662 169 F HA 0.601 5.128 4.527 -0.000 0.000 0.312 169 F C -1.251 174.569 175.800 0.033 0.000 1.113 169 F CA -1.263 56.799 58.000 0.104 0.000 0.951 169 F CB 0.699 39.782 39.000 0.137 0.000 1.344 169 F HN 0.079 nan 8.300 nan 0.000 0.462 170 I N 2.828 123.580 120.570 0.303 0.000 2.306 170 I HA 0.370 4.540 4.170 -0.000 0.000 0.288 170 I C -2.458 173.770 176.117 0.185 0.000 1.036 170 I CA -2.040 59.336 61.300 0.127 0.000 1.221 170 I CB 1.102 39.116 38.000 0.024 0.000 1.385 170 I HN 0.290 nan 8.210 nan 0.000 0.472 171 P HA -0.079 nan 4.420 nan 0.000 0.265 171 P C 1.238 178.529 177.300 -0.015 0.000 1.187 171 P CA -0.093 63.099 63.100 0.154 0.000 0.766 171 P CB 0.615 32.368 31.700 0.088 0.000 0.820 172 V N 1.230 121.118 119.914 -0.043 0.000 2.568 172 V HA -0.272 3.848 4.120 -0.000 0.000 0.253 172 V C 1.615 177.612 176.094 -0.162 0.000 1.072 172 V CA 1.768 63.981 62.300 -0.145 0.000 1.084 172 V CB -1.465 30.295 31.823 -0.104 0.000 0.676 172 V HN 0.347 nan 8.190 nan 0.000 0.469 173 E N 1.656 121.802 120.200 -0.090 0.000 2.118 173 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 173 E C 2.050 178.575 176.600 -0.124 0.000 0.992 173 E CA 1.808 58.158 56.400 -0.084 0.000 0.804 173 E CB -0.580 29.095 29.700 -0.042 0.000 0.741 173 E HN 0.714 nan 8.360 nan 0.000 0.458 174 N N -0.183 118.431 118.700 -0.143 0.000 2.120 174 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 174 N C 1.427 176.765 175.510 -0.286 0.000 1.024 174 N CA 0.758 53.706 53.050 -0.170 0.000 0.852 174 N CB -0.277 38.121 38.487 -0.149 0.000 1.003 174 N HN 0.066 nan 8.380 nan 0.000 0.424 175 L N 1.502 122.451 121.223 -0.456 0.000 2.017 175 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 175 L C 2.004 178.587 176.870 -0.479 0.000 1.073 175 L CA 1.531 55.860 54.840 -0.852 0.000 0.745 175 L CB -0.923 40.401 42.059 -1.225 0.000 0.894 175 L HN 0.243 nan 8.230 nan 0.000 0.432 176 E N -1.238 118.793 120.200 -0.281 0.000 2.160 176 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 176 E C 1.938 178.482 176.600 -0.094 0.000 0.991 176 E CA 1.650 57.972 56.400 -0.130 0.000 0.810 176 E CB -0.190 29.458 29.700 -0.087 0.000 0.742 176 E HN 0.501 nan 8.360 nan 0.000 0.466 177 T N -0.039 114.446 114.554 -0.114 0.000 2.937 177 T HA -0.057 4.293 4.350 -0.000 0.000 0.260 177 T C 1.981 176.644 174.700 -0.062 0.000 1.051 177 T CA 1.175 63.233 62.100 -0.070 0.000 1.141 177 T CB -0.168 68.661 68.868 -0.065 0.000 0.879 177 T HN 0.128 nan 8.240 nan 0.000 0.459 178 T N 2.438 116.922 114.554 -0.117 0.000 2.833 178 T HA 0.089 4.439 4.350 -0.000 0.000 0.269 178 T C 1.062 175.699 174.700 -0.104 0.000 1.054 178 T CA 0.884 62.929 62.100 -0.090 0.000 1.135 178 T CB -0.285 68.503 68.868 -0.132 0.000 0.869 178 T HN 0.326 nan 8.240 nan 0.000 0.466 179 M N 0.000 119.500 119.600 -0.167 0.000 2.572 179 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 179 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 179 M CB 0.000 32.607 32.600 0.012 0.000 1.302 179 M HN 0.000 nan 8.290 nan 0.000 0.411