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 2oc1_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 0.000 176.089 176.094 -0.008 0.000 1.182 29 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 29 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 30 E N 0.896 121.092 120.200 -0.006 0.000 2.179 30 E HA 0.651 5.001 4.350 -0.000 0.000 0.275 30 E C -0.060 176.538 176.600 -0.004 0.000 0.945 30 E CA -0.446 55.951 56.400 -0.006 0.000 0.792 30 E CB 2.369 32.067 29.700 -0.003 0.000 1.125 30 E HN 0.928 nan 8.360 nan 0.000 0.397 31 G N 1.560 110.357 108.800 -0.006 0.000 2.389 31 G HA2 0.209 4.169 3.960 -0.000 0.000 0.328 31 G HA3 0.209 4.169 3.960 -0.000 0.000 0.328 31 G C 0.056 174.960 174.900 0.006 0.000 1.133 31 G CA -0.335 44.764 45.100 -0.002 0.000 0.891 31 G HN 0.465 nan 8.290 nan 0.000 0.485 32 E N -0.080 120.129 120.200 0.015 0.000 2.250 32 E HA 0.080 4.430 4.350 -0.000 0.000 0.192 32 E C 0.656 177.281 176.600 0.041 0.000 0.986 32 E CA 0.338 56.757 56.400 0.031 0.000 0.849 32 E CB 0.647 30.367 29.700 0.034 0.000 0.797 32 E HN 0.228 nan 8.360 nan 0.000 0.482 33 V N 2.024 121.955 119.914 0.027 0.000 2.384 33 V HA 0.275 4.395 4.120 -0.000 0.000 0.287 33 V C -0.604 175.491 176.094 0.002 0.000 1.020 33 V CA -0.803 61.514 62.300 0.029 0.000 0.850 33 V CB 1.485 33.323 31.823 0.025 0.000 0.987 33 V HN 0.024 nan 8.190 nan 0.000 0.436 34 Q N 3.778 123.576 119.800 -0.003 0.000 2.245 34 Q HA 0.624 4.964 4.340 -0.000 0.000 0.256 34 Q C -0.690 175.264 176.000 -0.077 0.000 0.942 34 Q CA -0.173 55.602 55.803 -0.046 0.000 0.896 34 Q CB 2.215 30.915 28.738 -0.063 0.000 1.272 34 Q HN 0.661 nan 8.270 nan 0.000 0.442 35 I N 3.019 123.527 120.570 -0.103 0.000 2.312 35 I HA 0.356 4.526 4.170 -0.000 0.000 0.290 35 I C -0.183 175.815 176.117 -0.198 0.000 1.008 35 I CA -0.957 60.262 61.300 -0.136 0.000 1.226 35 I CB 0.567 38.502 38.000 -0.108 0.000 1.371 35 I HN 0.369 nan 8.210 nan 0.000 0.468 36 V N 2.488 122.204 119.914 -0.330 0.000 3.096 36 V HA 0.804 4.924 4.120 -0.000 0.000 0.319 36 V C -0.120 175.716 176.094 -0.429 0.000 1.103 36 V CA -0.336 61.709 62.300 -0.426 0.000 1.016 36 V CB 2.034 33.495 31.823 -0.604 0.000 1.090 36 V HN 0.679 nan 8.190 nan 0.000 0.449 37 S N 0.146 115.676 115.700 -0.283 0.000 2.541 37 S HA 0.649 5.119 4.470 -0.000 0.000 0.271 37 S C 0.060 174.676 174.600 0.026 0.000 1.133 37 S CA 0.028 58.178 58.200 -0.083 0.000 0.876 37 S CB 1.933 65.108 63.200 -0.042 0.000 1.105 37 S HN 1.283 nan 8.310 nan 0.000 0.470 38 T N -1.822 112.827 114.554 0.160 0.000 3.231 38 T HA 0.649 4.999 4.350 -0.000 0.000 0.292 38 T C 1.059 175.817 174.700 0.098 0.000 1.001 38 T CA 0.596 62.789 62.100 0.155 0.000 0.920 38 T CB 0.150 69.168 68.868 0.250 0.000 1.140 38 T HN 1.615 nan 8.240 nan 0.000 0.525 39 A N 1.100 123.964 122.820 0.074 0.000 2.079 39 A HA -0.321 3.999 4.320 -0.000 0.000 0.230 39 A C 1.959 179.579 177.584 0.059 0.000 0.537 39 A CA 2.354 54.422 52.037 0.051 0.000 1.134 39 A CB -2.754 16.269 19.000 0.038 0.000 1.423 39 A HN 0.637 nan 8.150 nan 0.000 0.706 40 T N 1.203 115.798 114.554 0.069 0.000 2.701 40 T HA 0.137 4.487 4.350 -0.000 0.000 0.263 40 T C 1.083 175.830 174.700 0.079 0.000 1.040 40 T CA 1.974 64.109 62.100 0.060 0.000 1.147 40 T CB -0.230 68.667 68.868 0.048 0.000 0.865 40 T HN 1.292 nan 8.240 nan 0.000 0.426 41 Q N -0.183 119.694 119.800 0.127 0.000 2.943 41 Q HA 0.523 4.863 4.340 -0.000 0.000 0.341 41 Q C -1.436 174.721 176.000 0.261 0.000 0.858 41 Q CA -0.797 55.106 55.803 0.166 0.000 0.804 41 Q CB 1.690 30.514 28.738 0.144 0.000 1.399 41 Q HN 0.109 nan 8.270 nan 0.000 0.511 42 T N 0.185 114.922 114.554 0.305 0.000 2.933 42 T HA 0.748 5.098 4.350 -0.000 0.000 0.305 42 T C -1.549 173.399 174.700 0.415 0.000 1.092 42 T CA -0.354 61.901 62.100 0.259 0.000 1.008 42 T CB 0.791 69.710 68.868 0.085 0.000 1.102 42 T HN 0.504 nan 8.240 nan 0.000 0.469 43 F N 2.207 122.178 119.950 0.035 0.000 3.360 43 F HA 0.814 5.341 4.527 -0.000 0.000 0.327 43 F C -2.098 173.729 175.800 0.046 0.000 1.186 43 F CA -1.443 56.587 58.000 0.050 0.000 0.903 43 F CB 0.527 39.563 39.000 0.060 0.000 1.533 43 F HN 0.473 nan 8.300 nan 0.000 0.515 44 L N 0.758 122.054 121.223 0.122 0.000 2.279 44 L HA 0.966 5.306 4.340 -0.000 0.000 0.262 44 L C -0.651 176.283 176.870 0.106 0.000 1.019 44 L CA -1.248 53.608 54.840 0.026 0.000 0.823 44 L CB 1.887 44.002 42.059 0.094 0.000 1.358 44 L HN 1.005 nan 8.230 nan 0.000 0.432 45 A N -0.054 122.818 122.820 0.086 0.000 2.515 45 A HA 0.890 5.210 4.320 -0.000 0.000 0.296 45 A C -1.043 176.639 177.584 0.164 0.000 1.094 45 A CA -0.449 51.697 52.037 0.181 0.000 0.718 45 A CB 2.044 21.158 19.000 0.190 0.000 1.307 45 A HN 0.570 nan 8.150 nan 0.000 0.408 46 T N 0.750 115.441 114.554 0.228 0.000 2.928 46 T HA 0.391 4.741 4.350 -0.000 0.000 0.296 46 T C -0.818 174.049 174.700 0.279 0.000 1.000 46 T CA -0.233 61.992 62.100 0.207 0.000 0.989 46 T CB 0.748 69.731 68.868 0.191 0.000 1.005 46 T HN 0.711 nan 8.240 nan 0.000 0.442 47 C N 4.547 123.963 119.300 0.193 0.000 2.373 47 C HA 0.591 5.051 4.460 -0.000 0.000 0.354 47 C C 0.302 175.431 174.990 0.232 0.000 1.249 47 C CA -0.708 58.425 59.018 0.192 0.000 1.784 47 C CB -1.779 26.021 27.740 0.099 0.000 2.408 47 C HN 0.712 nan 8.230 nan 0.000 0.542 48 I N 4.257 125.056 120.570 0.381 0.000 2.499 48 I HA 0.307 4.477 4.170 -0.000 0.000 0.288 48 I C -0.491 175.846 176.117 0.366 0.000 1.048 48 I CA -0.366 61.124 61.300 0.317 0.000 1.062 48 I CB 1.532 39.677 38.000 0.241 0.000 1.238 48 I HN 0.611 nan 8.210 nan 0.000 0.426 49 N N 4.734 123.549 118.700 0.191 0.000 2.714 49 N HA -0.189 4.551 4.740 -0.000 0.000 0.253 49 N C 0.924 176.523 175.510 0.149 0.000 1.024 49 N CA 1.348 54.494 53.050 0.159 0.000 0.726 49 N CB -1.052 37.543 38.487 0.180 0.000 0.908 49 N HN 1.186 nan 8.380 nan 0.000 0.542 50 G N -2.806 106.057 108.800 0.105 0.000 2.186 50 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.266 50 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.266 50 G C 0.061 174.976 174.900 0.026 0.000 0.982 50 G CA 0.668 45.805 45.100 0.062 0.000 0.670 50 G HN 0.598 nan 8.290 nan 0.000 0.533 51 V N -0.062 119.852 119.914 -0.001 0.000 2.555 51 V HA 0.550 4.670 4.120 -0.000 0.000 0.302 51 V C 0.640 176.517 176.094 -0.362 0.000 1.038 51 V CA -0.589 61.539 62.300 -0.287 0.000 0.887 51 V CB 1.856 33.264 31.823 -0.691 0.000 0.991 51 V HN 0.535 nan 8.190 nan 0.000 0.434 52 C N 6.558 125.717 119.300 -0.235 0.000 2.227 52 C HA 0.561 5.020 4.460 -0.000 0.000 0.333 52 C C -0.340 174.656 174.990 0.010 0.000 1.145 52 C CA -0.961 58.064 59.018 0.011 0.000 1.643 52 C CB -1.518 26.316 27.740 0.157 0.000 2.185 52 C HN 0.802 nan 8.230 nan 0.000 0.497 53 W N 4.074 125.474 121.300 0.167 0.000 2.375 53 W HA 0.657 5.317 4.660 -0.000 0.000 0.336 53 W C 0.703 177.302 176.519 0.133 0.000 1.160 53 W CA -0.157 57.246 57.345 0.096 0.000 1.266 53 W CB 1.087 30.573 29.460 0.043 0.000 1.195 53 W HN 0.653 nan 8.180 nan 0.000 0.599 54 T N -0.574 114.168 114.554 0.315 0.000 2.693 54 T HA 0.415 4.765 4.350 -0.000 0.000 0.304 54 T C -1.398 173.382 174.700 0.132 0.000 1.471 54 T CA -0.809 61.458 62.100 0.277 0.000 0.993 54 T CB 0.356 69.487 68.868 0.438 0.000 1.554 54 T HN 0.530 nan 8.240 nan 0.000 0.496 55 V N 2.481 122.411 119.914 0.027 0.000 2.530 55 V HA 0.442 4.562 4.120 -0.000 0.000 0.282 55 V C 1.133 177.074 176.094 -0.255 0.000 1.048 55 V CA -0.359 61.800 62.300 -0.234 0.000 0.997 55 V CB 0.463 31.834 31.823 -0.754 0.000 0.987 55 V HN 0.930 nan 8.190 nan 0.000 0.477 56 Y N 4.442 124.610 120.300 -0.220 0.000 2.274 56 Y HA -0.219 4.331 4.550 -0.000 0.000 0.290 56 Y C 2.400 178.218 175.900 -0.136 0.000 1.145 56 Y CA 2.334 60.350 58.100 -0.140 0.000 1.203 56 Y CB -0.161 38.259 38.460 -0.067 0.000 0.984 56 Y HN 0.916 nan 8.280 nan 0.000 0.533 57 H N -2.610 116.445 119.070 -0.025 0.000 2.563 57 H HA 0.175 4.731 4.556 -0.000 0.000 0.272 57 H C 1.588 176.722 175.328 -0.324 0.000 1.005 57 H CA 0.729 56.704 56.048 -0.121 0.000 1.171 57 H CB -0.067 29.649 29.762 -0.075 0.000 1.351 57 H HN 0.462 nan 8.280 nan 0.000 0.602 58 G N 0.221 108.668 108.800 -0.588 0.000 2.907 58 G HA2 0.211 4.171 3.960 -0.000 0.000 0.200 58 G HA3 0.211 4.171 3.960 -0.000 0.000 0.200 58 G C 1.662 176.230 174.900 -0.555 0.000 1.101 58 G CA 0.408 44.874 45.100 -1.056 0.000 0.806 58 G HN 0.453 nan 8.290 nan 0.000 0.640 59 A N -0.204 122.478 122.820 -0.229 0.000 1.911 59 A HA 0.512 4.832 4.320 -0.000 0.000 0.212 59 A C 2.003 179.497 177.584 -0.151 0.000 1.189 59 A CA 1.680 53.780 52.037 0.105 0.000 0.639 59 A CB -0.788 18.387 19.000 0.291 0.000 0.839 59 A HN 1.810 nan 8.150 nan 0.000 0.449 60 G N -0.925 107.564 108.800 -0.517 0.000 2.536 60 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.280 60 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.280 60 G C 0.850 175.404 174.900 -0.577 0.000 1.152 60 G CA 1.504 46.037 45.100 -0.945 0.000 0.970 60 G HN 1.321 nan 8.290 nan 0.000 0.549 61 T N -0.976 113.431 114.554 -0.245 0.000 3.092 61 T HA 0.490 4.840 4.350 -0.000 0.000 0.258 61 T C 1.027 175.752 174.700 0.041 0.000 1.031 61 T CA 0.643 62.717 62.100 -0.043 0.000 0.925 61 T CB 0.289 69.179 68.868 0.036 0.000 1.036 61 T HN 0.669 nan 8.240 nan 0.000 0.544 62 R N 2.692 123.234 120.500 0.070 0.000 2.758 62 R HA 0.229 4.569 4.340 -0.000 0.000 0.263 62 R C 0.512 177.037 176.300 0.375 0.000 1.010 62 R CA 0.503 56.710 56.100 0.179 0.000 1.114 62 R CB 0.304 30.719 30.300 0.191 0.000 0.985 62 R HN 0.489 nan 8.270 nan 0.000 0.439 63 T N 0.333 115.052 114.554 0.276 0.000 2.847 63 T HA 0.413 4.763 4.350 -0.000 0.000 0.279 63 T C 0.412 175.128 174.700 0.027 0.000 0.984 63 T CA -0.828 61.440 62.100 0.281 0.000 0.988 63 T CB 0.980 69.906 68.868 0.097 0.000 1.040 63 T HN 0.506 nan 8.240 nan 0.000 0.528 64 I N 0.799 121.115 120.570 -0.424 0.000 2.441 64 I HA 0.603 4.773 4.170 -0.000 0.000 0.295 64 I C 0.392 176.267 176.117 -0.404 0.000 0.994 64 I CA -1.213 59.627 61.300 -0.765 0.000 1.144 64 I CB 1.224 38.258 38.000 -1.608 0.000 1.314 64 I HN 0.981 nan 8.210 nan 0.000 0.445 65 A N 5.157 127.792 122.820 -0.309 0.000 2.483 65 A HA 0.477 4.797 4.320 -0.000 0.000 0.238 65 A C -0.135 177.336 177.584 -0.189 0.000 1.070 65 A CA 0.202 52.121 52.037 -0.197 0.000 0.770 65 A CB 0.406 19.313 19.000 -0.156 0.000 1.008 65 A HN 0.730 nan 8.150 nan 0.000 0.497 66 S N 1.259 116.880 115.700 -0.132 0.000 2.556 66 S HA 0.645 5.115 4.470 -0.000 0.000 0.271 66 S C -2.550 172.004 174.600 -0.078 0.000 1.135 66 S CA -0.906 57.229 58.200 -0.108 0.000 0.858 66 S CB 1.494 64.634 63.200 -0.101 0.000 1.114 66 S HN 0.322 nan 8.310 nan 0.000 0.468 67 P HA 0.168 nan 4.420 nan 0.000 0.234 67 P C 0.068 177.343 177.300 -0.042 0.000 1.167 67 P CA 0.774 63.844 63.100 -0.050 0.000 0.763 67 P CB 0.047 31.720 31.700 -0.045 0.000 0.835 68 K N -1.125 119.248 120.400 -0.044 0.000 2.414 68 K HA 0.441 4.761 4.320 -0.000 0.000 0.204 68 K C 0.598 177.176 176.600 -0.036 0.000 1.026 68 K CA 0.048 56.313 56.287 -0.036 0.000 1.108 68 K CB 0.780 33.260 32.500 -0.033 0.000 0.855 68 K HN 0.093 nan 8.250 nan 0.000 0.517 69 G N 2.626 111.400 108.800 -0.044 0.000 2.479 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 -3.062 171.807 174.900 -0.053 0.000 1.295 69 G CA -1.318 43.757 45.100 -0.042 0.000 0.922 69 G HN -0.115 nan 8.290 nan 0.000 0.582 70 P HA 0.374 nan 4.420 nan 0.000 0.265 70 P C -0.074 177.201 177.300 -0.042 0.000 1.193 70 P CA 0.127 63.195 63.100 -0.053 0.000 0.765 70 P CB 1.136 32.821 31.700 -0.026 0.000 0.823 71 V N 4.983 124.859 119.914 -0.064 0.000 2.513 71 V HA 0.364 4.484 4.120 -0.000 0.000 0.299 71 V C 0.844 176.983 176.094 0.074 0.000 1.035 71 V CA -0.926 61.359 62.300 -0.024 0.000 0.889 71 V CB 1.465 33.246 31.823 -0.069 0.000 0.988 71 V HN 0.472 nan 8.190 nan 0.000 0.440 72 I N 1.204 121.846 120.570 0.120 0.000 2.677 72 I HA 0.509 4.679 4.170 -0.000 0.000 0.305 72 I C 0.240 176.522 176.117 0.276 0.000 0.988 72 I CA -0.683 60.735 61.300 0.197 0.000 1.260 72 I CB 0.761 38.812 38.000 0.085 0.000 1.410 72 I HN 0.604 nan 8.210 nan 0.000 0.523 73 Q N 3.768 123.688 119.800 0.200 0.000 2.330 73 Q HA 0.100 4.440 4.340 -0.000 0.000 0.279 73 Q C 0.273 176.202 176.000 -0.120 0.000 1.024 73 Q CA 0.247 55.989 55.803 -0.103 0.000 0.900 73 Q CB 1.274 29.823 28.738 -0.315 0.000 1.221 73 Q HN 0.741 nan 8.270 nan 0.000 0.396 74 M N 1.133 120.608 119.600 -0.208 0.000 2.394 74 M HA 0.025 4.505 4.480 -0.000 0.000 0.266 74 M C -0.500 175.391 176.300 -0.680 0.000 1.098 74 M CA 1.132 56.163 55.300 -0.449 0.000 1.149 74 M CB 0.542 32.802 32.600 -0.567 0.000 1.369 74 M HN 0.524 nan 8.290 nan 0.000 0.450 75 Y N -1.286 118.928 120.300 -0.143 0.000 2.492 75 Y HA 0.450 5.000 4.550 -0.000 0.000 0.346 75 Y C -0.547 175.305 175.900 -0.079 0.000 0.997 75 Y CA -1.246 56.816 58.100 -0.064 0.000 1.025 75 Y CB 1.783 40.255 38.460 0.020 0.000 1.263 75 Y HN -0.280 nan 8.280 nan 0.000 0.454 76 T N 2.326 116.957 114.554 0.129 0.000 3.011 76 T HA 0.276 4.626 4.350 -0.000 0.000 0.303 76 T C -1.274 173.474 174.700 0.080 0.000 0.997 76 T CA -0.940 61.218 62.100 0.096 0.000 1.007 76 T CB 0.956 69.877 68.868 0.089 0.000 1.017 76 T HN 0.532 nan 8.240 nan 0.000 0.443 77 N N 3.147 121.875 118.700 0.047 0.000 2.727 77 N HA 0.180 4.920 4.740 -0.000 0.000 0.252 77 N C 1.035 176.430 175.510 -0.191 0.000 1.283 77 N CA -0.360 52.667 53.050 -0.037 0.000 0.782 77 N CB 0.792 39.291 38.487 0.020 0.000 1.199 77 N HN 0.319 nan 8.380 nan 0.000 0.520 78 V N 0.977 120.638 119.914 -0.421 0.000 2.453 78 V HA -0.232 3.888 4.120 -0.000 0.000 0.252 78 V C 1.866 177.739 176.094 -0.369 0.000 1.068 78 V CA 2.050 63.886 62.300 -0.775 0.000 1.070 78 V CB -0.503 30.863 31.823 -0.761 0.000 0.664 78 V HN 0.541 nan 8.190 nan 0.000 0.461 79 D N -0.254 120.017 120.400 -0.216 0.000 2.117 79 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 79 D C 2.218 178.459 176.300 -0.099 0.000 0.987 79 D CA 1.336 55.257 54.000 -0.131 0.000 0.829 79 D CB -0.047 40.698 40.800 -0.092 0.000 0.961 79 D HN 0.504 nan 8.370 nan 0.000 0.460 80 Q N -0.715 119.033 119.800 -0.087 0.000 2.360 80 Q HA 0.050 4.390 4.340 -0.000 0.000 0.202 80 Q C -0.171 175.810 176.000 -0.031 0.000 0.915 80 Q CA 0.351 56.120 55.803 -0.057 0.000 0.943 80 Q CB 0.774 29.481 28.738 -0.052 0.000 1.064 80 Q HN 0.173 nan 8.270 nan 0.000 0.511 81 D N -0.120 120.257 120.400 -0.038 0.000 2.981 81 D HA -0.184 4.456 4.640 -0.000 0.000 0.223 81 D C -1.403 174.940 176.300 0.072 0.000 1.151 81 D CA 0.398 54.428 54.000 0.049 0.000 0.827 81 D CB -0.951 39.900 40.800 0.086 0.000 1.101 81 D HN 0.176 nan 8.370 nan 0.000 0.426 82 L N 0.401 121.662 121.223 0.064 0.000 2.325 82 L HA 0.694 5.034 4.340 -0.000 0.000 0.281 82 L C -0.655 176.307 176.870 0.154 0.000 1.004 82 L CA -0.838 54.065 54.840 0.106 0.000 0.823 82 L CB 1.842 43.941 42.059 0.067 0.000 1.236 82 L HN 0.077 nan 8.230 nan 0.000 0.415 83 V N 1.747 121.733 119.914 0.120 0.000 2.876 83 V HA 1.081 5.201 4.120 -0.000 0.000 0.312 83 V C -0.377 175.618 176.094 -0.165 0.000 1.085 83 V CA 0.028 62.298 62.300 -0.050 0.000 0.945 83 V CB 1.544 33.208 31.823 -0.266 0.000 1.017 83 V HN 0.982 nan 8.190 nan 0.000 0.428 84 G N 3.577 112.189 108.800 -0.313 0.000 2.740 84 G HA2 0.624 4.584 3.960 -0.000 0.000 0.296 84 G HA3 0.624 4.584 3.960 -0.000 0.000 0.296 84 G C -1.272 173.403 174.900 -0.375 0.000 1.439 84 G CA -0.615 44.193 45.100 -0.488 0.000 1.066 84 G HN 0.771 nan 8.290 nan 0.000 0.527 85 W N 0.950 122.138 121.300 -0.187 0.000 2.758 85 W HA 0.484 5.144 4.660 -0.000 0.000 0.355 85 W C -2.065 174.345 176.519 -0.181 0.000 1.223 85 W CA -1.889 55.370 57.345 -0.144 0.000 1.182 85 W CB 1.650 31.054 29.460 -0.094 0.000 1.464 85 W HN 0.280 nan 8.180 nan 0.000 0.630 86 P HA 0.163 nan 4.420 nan 0.000 0.275 86 P C -0.378 176.933 177.300 0.018 0.000 1.227 86 P CA 0.037 63.151 63.100 0.024 0.000 0.781 86 P CB 0.660 32.365 31.700 0.008 0.000 0.906 87 A N 5.864 128.681 122.820 -0.005 0.000 2.566 87 A HA 0.197 4.517 4.320 -0.000 0.000 0.245 87 A C -1.354 176.216 177.584 -0.023 0.000 1.056 87 A CA -0.514 51.520 52.037 -0.005 0.000 0.757 87 A CB -1.384 17.619 19.000 0.005 0.000 0.979 87 A HN 0.472 nan 8.150 nan 0.000 0.508 88 P HA 0.125 nan 4.420 nan 0.000 0.286 88 P C -0.490 176.778 177.300 -0.052 0.000 1.293 88 P CA -0.368 62.688 63.100 -0.073 0.000 0.770 88 P CB 0.480 32.111 31.700 -0.114 0.000 1.206 89 Q N -1.168 118.597 119.800 -0.059 0.000 2.340 89 Q HA 0.385 4.725 4.340 -0.000 0.000 0.249 89 Q C 0.837 176.812 176.000 -0.041 0.000 0.957 89 Q CA 0.397 56.174 55.803 -0.044 0.000 0.882 89 Q CB 0.240 28.951 28.738 -0.046 0.000 1.235 89 Q HN 0.864 nan 8.270 nan 0.000 0.439 90 G N 1.335 110.118 108.800 -0.030 0.000 2.198 90 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.257 90 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.257 90 G C -0.093 174.794 174.900 -0.022 0.000 1.042 90 G CA 0.434 45.519 45.100 -0.026 0.000 0.791 90 G HN 0.690 nan 8.290 nan 0.000 0.502 91 S N -1.193 114.497 115.700 -0.017 0.000 2.599 91 S HA 0.929 5.399 4.470 -0.000 0.000 0.287 91 S C -0.399 174.202 174.600 0.002 0.000 1.105 91 S CA -0.217 57.979 58.200 -0.007 0.000 0.899 91 S CB 2.356 65.552 63.200 -0.007 0.000 1.100 91 S HN 1.289 nan 8.310 nan 0.000 0.482 92 R N 0.369 120.876 120.500 0.011 0.000 2.651 92 R HA 0.702 5.042 4.340 -0.000 0.000 0.278 92 R C -1.188 175.129 176.300 0.027 0.000 1.010 92 R CA -0.707 55.402 56.100 0.015 0.000 0.896 92 R CB 1.426 31.732 30.300 0.010 0.000 1.211 92 R HN 0.504 nan 8.270 nan 0.000 0.456 93 S N 2.216 117.935 115.700 0.031 0.000 2.584 93 S HA 0.320 4.790 4.470 -0.000 0.000 0.273 93 S C 0.124 174.740 174.600 0.026 0.000 1.311 93 S CA -0.755 57.473 58.200 0.046 0.000 1.034 93 S CB 0.667 63.901 63.200 0.057 0.000 0.939 93 S HN 0.358 nan 8.310 nan 0.000 0.513 94 L N 2.074 123.319 121.223 0.037 0.000 2.399 94 L HA 0.356 4.696 4.340 -0.000 0.000 0.266 94 L C 0.234 177.075 176.870 -0.049 0.000 1.114 94 L CA -0.400 54.440 54.840 -0.000 0.000 0.804 94 L CB 1.245 43.321 42.059 0.028 0.000 1.146 94 L HN 0.595 nan 8.230 nan 0.000 0.451 95 T N 2.942 117.396 114.554 -0.166 0.000 2.837 95 T HA 0.343 4.693 4.350 -0.000 0.000 0.285 95 T C -2.417 172.143 174.700 -0.234 0.000 0.984 95 T CA -1.330 60.604 62.100 -0.277 0.000 1.049 95 T CB 1.446 69.957 68.868 -0.595 0.000 0.947 95 T HN 0.309 nan 8.240 nan 0.000 0.472 96 P HA 0.119 nan 4.420 nan 0.000 0.269 96 P C -0.183 177.143 177.300 0.042 0.000 1.215 96 P CA -0.578 62.498 63.100 -0.039 0.000 0.780 96 P CB 0.392 32.074 31.700 -0.030 0.000 0.898 97 C N 2.694 122.053 119.300 0.098 0.000 2.593 97 C HA 0.324 4.784 4.460 -0.000 0.000 0.409 97 C C 1.481 176.540 174.990 0.114 0.000 1.304 97 C CA 0.749 59.867 59.018 0.167 0.000 2.007 97 C CB -1.043 26.755 27.740 0.097 0.000 2.614 97 C HN 0.764 nan 8.230 nan 0.000 0.585 98 T N 0.416 115.048 114.554 0.130 0.000 3.170 98 T HA 0.075 4.425 4.350 -0.000 0.000 0.288 98 T C 0.796 175.522 174.700 0.045 0.000 0.992 98 T CA 0.414 62.559 62.100 0.076 0.000 0.909 98 T CB -0.838 68.080 68.868 0.083 0.000 1.133 98 T HN 0.962 nan 8.240 nan 0.000 0.530 99 C N -0.130 119.188 119.300 0.029 0.000 2.906 99 C HA 0.755 5.215 4.460 -0.000 0.000 0.274 99 C C 2.439 177.435 174.990 0.010 0.000 1.257 99 C CA 0.010 59.032 59.018 0.006 0.000 1.695 99 C CB -1.073 26.653 27.740 -0.024 0.000 1.958 99 C HN 0.796 nan 8.230 nan 0.000 0.619 100 G N 1.362 110.174 108.800 0.020 0.000 2.257 100 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.267 100 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.267 100 G C 0.442 175.353 174.900 0.019 0.000 0.984 100 G CA 0.815 45.928 45.100 0.021 0.000 0.626 100 G HN 1.176 nan 8.290 nan 0.000 0.540 101 S N 0.016 115.723 115.700 0.013 0.000 2.593 101 S HA 0.271 4.741 4.470 -0.000 0.000 0.303 101 S C 1.526 176.131 174.600 0.009 0.000 1.267 101 S CA 1.065 59.272 58.200 0.011 0.000 1.047 101 S CB 0.480 63.689 63.200 0.015 0.000 0.777 101 S HN 0.740 nan 8.310 nan 0.000 0.498 102 S N 2.346 118.047 115.700 0.001 0.000 2.540 102 S HA 0.140 4.610 4.470 -0.000 0.000 0.218 102 S C -0.306 174.267 174.600 -0.045 0.000 0.977 102 S CA -0.345 57.853 58.200 -0.004 0.000 0.918 102 S CB 0.110 63.312 63.200 0.004 0.000 0.806 102 S HN 0.718 nan 8.310 nan 0.000 0.496 103 D N 2.620 122.985 120.400 -0.058 0.000 2.494 103 D HA 0.284 4.924 4.640 -0.000 0.000 0.217 103 D C -0.571 175.585 176.300 -0.240 0.000 1.153 103 D CA -0.151 53.760 54.000 -0.149 0.000 0.954 103 D CB 0.645 41.401 40.800 -0.073 0.000 1.034 103 D HN 0.085 nan 8.370 nan 0.000 0.518 104 L N 1.612 122.646 121.223 -0.315 0.000 2.431 104 L HA 0.424 4.764 4.340 -0.000 0.000 0.260 104 L C -0.346 176.173 176.870 -0.586 0.000 1.098 104 L CA -0.752 53.918 54.840 -0.284 0.000 0.800 104 L CB 0.114 42.043 42.059 -0.218 0.000 1.210 104 L HN 0.222 nan 8.230 nan 0.000 0.465 105 Y N 0.582 120.833 120.300 -0.082 0.000 2.401 105 Y HA 0.505 5.055 4.550 -0.000 0.000 0.330 105 Y C -0.621 175.224 175.900 -0.092 0.000 1.071 105 Y CA -0.746 57.314 58.100 -0.067 0.000 1.049 105 Y CB 1.845 40.278 38.460 -0.045 0.000 1.239 105 Y HN 0.339 nan 8.280 nan 0.000 0.437 106 L N 4.161 125.393 121.223 0.015 0.000 2.289 106 L HA 0.808 5.148 4.340 -0.000 0.000 0.285 106 L C -1.219 175.622 176.870 -0.047 0.000 1.049 106 L CA -0.494 54.300 54.840 -0.077 0.000 0.804 106 L CB 1.101 43.031 42.059 -0.215 0.000 1.195 106 L HN 0.440 nan 8.230 nan 0.000 0.428 107 V N 4.167 124.051 119.914 -0.051 0.000 2.394 107 V HA 0.486 4.606 4.120 -0.000 0.000 0.282 107 V C 0.591 176.640 176.094 -0.074 0.000 1.031 107 V CA -0.186 62.092 62.300 -0.037 0.000 0.881 107 V CB 1.287 33.104 31.823 -0.010 0.000 0.982 107 V HN 0.968 nan 8.190 nan 0.000 0.451 108 T N 2.008 116.506 114.554 -0.095 0.000 2.849 108 T HA 0.302 4.652 4.350 -0.000 0.000 0.276 108 T C 1.146 175.778 174.700 -0.113 0.000 0.971 108 T CA -0.468 61.556 62.100 -0.126 0.000 0.949 108 T CB 0.715 69.464 68.868 -0.199 0.000 1.093 108 T HN 0.742 nan 8.240 nan 0.000 0.545 109 R N -0.490 119.900 120.500 -0.184 0.000 2.357 109 R HA -0.008 4.332 4.340 -0.000 0.000 0.202 109 R C 0.637 176.709 176.300 -0.379 0.000 1.047 109 R CA 1.238 57.178 56.100 -0.268 0.000 1.034 109 R CB -0.756 29.347 30.300 -0.330 0.000 0.875 109 R HN 0.827 nan 8.270 nan 0.000 0.473 110 H N -0.367 118.657 119.070 -0.077 0.000 2.672 110 H HA 0.436 4.992 4.556 -0.000 0.000 0.277 110 H C 0.598 175.894 175.328 -0.053 0.000 1.074 110 H CA 0.308 56.316 56.048 -0.066 0.000 1.173 110 H CB 1.396 31.100 29.762 -0.096 0.000 1.558 110 H HN 0.380 nan 8.280 nan 0.000 0.539 111 A N 0.408 123.239 122.820 0.019 0.000 3.021 111 A HA -0.211 4.109 4.320 -0.000 0.000 0.257 111 A C -0.174 177.422 177.584 0.021 0.000 1.277 111 A CA 0.797 52.842 52.037 0.014 0.000 1.012 111 A CB -1.888 17.125 19.000 0.021 0.000 1.147 111 A HN 0.426 nan 8.150 nan 0.000 0.861 112 D N -0.177 120.232 120.400 0.015 0.000 2.345 112 D HA 0.451 5.091 4.640 -0.000 0.000 0.247 112 D C 0.143 176.461 176.300 0.029 0.000 1.108 112 D CA 0.271 54.292 54.000 0.035 0.000 0.894 112 D CB 1.498 42.299 40.800 0.002 0.000 1.203 112 D HN 0.243 nan 8.370 nan 0.000 0.430 113 V N 3.405 123.360 119.914 0.068 0.000 2.435 113 V HA 0.408 4.528 4.120 -0.000 0.000 0.290 113 V C 0.370 176.540 176.094 0.128 0.000 1.030 113 V CA -0.660 61.688 62.300 0.079 0.000 0.881 113 V CB 1.525 33.387 31.823 0.065 0.000 0.983 113 V HN 0.349 nan 8.190 nan 0.000 0.445 114 I N 6.398 127.037 120.570 0.116 0.000 2.439 114 I HA 0.383 4.553 4.170 -0.000 0.000 0.285 114 I C -2.629 173.523 176.117 0.057 0.000 1.021 114 I CA -2.058 59.302 61.300 0.101 0.000 1.091 114 I CB 2.653 40.695 38.000 0.071 0.000 1.242 114 I HN 0.419 nan 8.210 nan 0.000 0.439 115 P HA 0.166 nan 4.420 nan 0.000 0.271 115 P C -0.961 176.231 177.300 -0.180 0.000 1.220 115 P CA -0.074 62.921 63.100 -0.175 0.000 0.768 115 P CB 0.859 32.502 31.700 -0.095 0.000 0.848 116 V N 5.052 124.801 119.914 -0.274 0.000 2.638 116 V HA 0.413 4.533 4.120 -0.000 0.000 0.306 116 V C 0.060 176.056 176.094 -0.162 0.000 1.052 116 V CA -0.772 61.435 62.300 -0.155 0.000 0.885 116 V CB 2.350 34.110 31.823 -0.104 0.000 0.999 116 V HN 0.389 nan 8.190 nan 0.000 0.424 117 R N 2.885 123.337 120.500 -0.082 0.000 2.254 117 R HA 0.406 4.746 4.340 -0.000 0.000 0.318 117 R C -0.016 176.288 176.300 0.006 0.000 1.031 117 R CA -0.631 55.436 56.100 -0.055 0.000 0.905 117 R CB 1.026 31.304 30.300 -0.036 0.000 1.050 117 R HN 0.676 nan 8.270 nan 0.000 0.456 118 R N 3.324 123.837 120.500 0.022 0.000 2.370 118 R HA 0.058 4.398 4.340 -0.000 0.000 0.309 118 R C 0.749 177.092 176.300 0.071 0.000 1.059 118 R CA -0.019 56.139 56.100 0.097 0.000 0.981 118 R CB 0.521 30.886 30.300 0.109 0.000 0.972 118 R HN 0.435 nan 8.270 nan 0.000 0.437 119 R N 2.612 123.160 120.500 0.079 0.000 2.128 119 R HA 0.218 4.558 4.340 -0.000 0.000 0.211 119 R C 0.717 177.031 176.300 0.022 0.000 1.067 119 R CA 0.819 56.942 56.100 0.038 0.000 1.010 119 R CB 0.558 30.875 30.300 0.029 0.000 0.922 119 R HN 0.777 nan 8.270 nan 0.000 0.457 120 G N -0.504 108.307 108.800 0.018 0.000 2.550 120 G HA2 0.151 4.111 3.960 -0.000 0.000 0.293 120 G HA3 0.151 4.111 3.960 -0.000 0.000 0.293 120 G C -0.725 174.135 174.900 -0.067 0.000 1.402 120 G CA -0.512 44.576 45.100 -0.020 0.000 0.784 120 G HN -0.143 nan 8.290 nan 0.000 0.482 121 D N -0.195 120.153 120.400 -0.087 0.000 2.242 121 D HA -0.215 4.425 4.640 -0.000 0.000 0.190 121 D C 2.288 178.336 176.300 -0.421 0.000 1.012 121 D CA 2.959 56.877 54.000 -0.137 0.000 0.875 121 D CB 0.117 40.846 40.800 -0.117 0.000 0.922 121 D HN 0.502 nan 8.370 nan 0.000 0.448 122 S N -2.100 113.257 115.700 -0.571 0.000 2.855 122 S HA 0.388 4.858 4.470 -0.000 0.000 0.249 122 S C 0.227 174.289 174.600 -0.896 0.000 1.033 122 S CA -0.772 56.811 58.200 -1.029 0.000 1.038 122 S CB 0.931 63.826 63.200 -0.509 0.000 0.960 122 S HN 0.022 nan 8.310 nan 0.000 0.548 123 R N 0.531 120.714 120.500 -0.528 0.000 2.725 123 R HA 0.788 5.128 4.340 -0.000 0.000 0.277 123 R C -0.642 175.745 176.300 0.145 0.000 0.987 123 R CA 0.101 56.130 56.100 -0.118 0.000 0.901 123 R CB 1.716 31.973 30.300 -0.072 0.000 1.207 123 R HN 0.303 nan 8.270 nan 0.000 0.463 124 G N 0.809 109.744 108.800 0.224 0.000 2.733 124 G HA2 0.434 4.394 3.960 -0.000 0.000 0.297 124 G HA3 0.434 4.394 3.960 -0.000 0.000 0.297 124 G C -1.581 173.392 174.900 0.122 0.000 1.422 124 G CA -0.639 44.583 45.100 0.204 0.000 0.942 124 G HN 0.644 nan 8.290 nan 0.000 0.510 125 S N 1.376 117.116 115.700 0.066 0.000 2.462 125 S HA 0.648 5.118 4.470 -0.000 0.000 0.294 125 S C 0.243 174.854 174.600 0.018 0.000 1.144 125 S CA -0.845 57.380 58.200 0.042 0.000 1.088 125 S CB 1.467 64.682 63.200 0.025 0.000 1.009 125 S HN 0.589 nan 8.310 nan 0.000 0.484 126 L N 3.240 124.477 121.223 0.023 0.000 2.456 126 L HA 0.119 4.459 4.340 -0.000 0.000 0.272 126 L C 1.346 178.211 176.870 -0.008 0.000 1.189 126 L CA -0.362 54.480 54.840 0.005 0.000 0.846 126 L CB 0.093 42.164 42.059 0.021 0.000 1.111 126 L HN 0.766 nan 8.230 nan 0.000 0.475 127 L N 1.510 122.719 121.223 -0.024 0.000 2.291 127 L HA -0.021 4.319 4.340 -0.000 0.000 0.214 127 L C 0.350 177.212 176.870 -0.013 0.000 1.120 127 L CA 0.873 55.699 54.840 -0.023 0.000 0.799 127 L CB -0.103 41.934 42.059 -0.036 0.000 0.925 127 L HN 0.616 nan 8.230 nan 0.000 0.446 128 S N -0.615 115.079 115.700 -0.010 0.000 2.620 128 S HA 0.350 4.820 4.470 -0.000 0.000 0.244 128 S C -2.424 172.169 174.600 -0.011 0.000 1.192 128 S CA -0.903 57.289 58.200 -0.014 0.000 1.148 128 S CB 1.744 64.931 63.200 -0.021 0.000 1.106 128 S HN -0.146 nan 8.310 nan 0.000 0.474 129 P HA 0.136 nan 4.420 nan 0.000 0.265 129 P C -0.345 176.950 177.300 -0.008 0.000 1.187 129 P CA 0.009 63.114 63.100 0.008 0.000 0.766 129 P CB 0.506 32.213 31.700 0.010 0.000 0.820 130 R N 3.092 123.601 120.500 0.015 0.000 2.837 130 R HA 0.506 4.846 4.340 -0.000 0.000 0.271 130 R C -2.731 173.596 176.300 0.045 0.000 0.993 130 R CA -2.376 53.716 56.100 -0.013 0.000 0.931 130 R CB 0.836 31.126 30.300 -0.016 0.000 1.206 130 R HN 0.291 nan 8.270 nan 0.000 0.474 131 P HA 0.013 nan 4.420 nan 0.000 0.268 131 P C 0.929 178.307 177.300 0.129 0.000 1.205 131 P CA -0.312 62.829 63.100 0.068 0.000 0.771 131 P CB 0.725 32.455 31.700 0.050 0.000 0.858 132 I N 3.668 124.309 120.570 0.117 0.000 2.300 132 I HA -0.316 3.854 4.170 -0.000 0.000 0.252 132 I C 2.138 178.354 176.117 0.164 0.000 1.119 132 I CA 2.240 63.625 61.300 0.142 0.000 1.384 132 I CB -0.985 37.082 38.000 0.112 0.000 1.062 132 I HN 0.424 nan 8.210 nan 0.000 0.426 133 S N -0.568 115.222 115.700 0.149 0.000 2.402 133 S HA -0.322 4.148 4.470 -0.000 0.000 0.233 133 S C 2.163 176.889 174.600 0.211 0.000 1.030 133 S CA 1.579 59.872 58.200 0.155 0.000 1.003 133 S CB -1.357 61.918 63.200 0.126 0.000 0.813 133 S HN 0.642 nan 8.310 nan 0.000 0.477 134 Y N 1.258 121.606 120.300 0.080 0.000 2.314 134 Y HA 0.271 4.821 4.550 -0.000 0.000 0.293 134 Y C 1.672 177.641 175.900 0.117 0.000 1.129 134 Y CA 0.657 58.807 58.100 0.083 0.000 1.201 134 Y CB -0.133 38.354 38.460 0.045 0.000 0.999 134 Y HN 0.227 nan 8.280 nan 0.000 0.541 135 L N 0.132 121.461 121.223 0.176 0.000 2.607 135 L HA 0.125 4.465 4.340 -0.000 0.000 0.228 135 L C 0.519 177.508 176.870 0.197 0.000 1.123 135 L CA 0.416 55.327 54.840 0.118 0.000 0.890 135 L CB -0.330 41.834 42.059 0.175 0.000 1.103 135 L HN -0.162 nan 8.230 nan 0.000 0.468 136 K N -0.312 120.195 120.400 0.178 0.000 2.382 136 K HA 0.356 4.676 4.320 -0.000 0.000 0.275 136 K C 1.249 177.942 176.600 0.155 0.000 1.009 136 K CA 0.725 57.119 56.287 0.177 0.000 0.970 136 K CB 0.153 32.742 32.500 0.148 0.000 0.934 136 K HN 0.183 nan 8.250 nan 0.000 0.479 137 G N 1.267 110.174 108.800 0.178 0.000 2.162 137 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 137 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 137 G C 0.607 175.615 174.900 0.180 0.000 0.976 137 G CA 0.620 45.818 45.100 0.165 0.000 0.655 137 G HN 0.555 nan 8.290 nan 0.000 0.533 138 S N -0.080 115.778 115.700 0.263 0.000 2.556 138 S HA 0.358 4.828 4.470 -0.000 0.000 0.216 138 S C 1.199 176.130 174.600 0.551 0.000 0.970 138 S CA 0.461 58.844 58.200 0.305 0.000 0.912 138 S CB 0.498 63.793 63.200 0.159 0.000 0.790 138 S HN 0.534 nan 8.310 nan 0.000 0.504 139 S N 1.274 117.253 115.700 0.465 0.000 2.546 139 S HA 0.398 4.868 4.470 -0.000 0.000 0.290 139 S C 1.393 176.168 174.600 0.292 0.000 1.290 139 S CA 0.793 59.135 58.200 0.236 0.000 1.069 139 S CB 0.591 63.828 63.200 0.061 0.000 0.846 139 S HN 0.717 nan 8.310 nan 0.000 0.495 140 G N 2.606 111.558 108.800 0.253 0.000 2.259 140 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 140 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 140 G C 0.456 175.503 174.900 0.245 0.000 1.001 140 G CA -0.193 45.059 45.100 0.252 0.000 0.627 140 G HN 1.116 nan 8.290 nan 0.000 0.501 141 G N 1.479 110.444 108.800 0.274 0.000 2.690 141 G HA2 0.483 4.443 3.960 -0.000 0.000 0.239 141 G HA3 0.483 4.443 3.960 -0.000 0.000 0.239 141 G C -1.653 173.343 174.900 0.160 0.000 1.233 141 G CA 0.201 45.414 45.100 0.188 0.000 0.847 141 G HN 0.429 nan 8.290 nan 0.000 0.588 142 P HA 0.224 nan 4.420 nan 0.000 0.281 142 P C -0.859 176.443 177.300 0.002 0.000 1.249 142 P CA -0.564 62.567 63.100 0.051 0.000 0.810 142 P CB 1.784 33.510 31.700 0.043 0.000 1.008 143 L N 4.115 125.303 121.223 -0.058 0.000 2.337 143 L HA 0.383 4.723 4.340 -0.000 0.000 0.269 143 L C -0.113 176.689 176.870 -0.114 0.000 1.018 143 L CA -0.661 54.085 54.840 -0.158 0.000 0.876 143 L CB -0.021 41.791 42.059 -0.412 0.000 1.236 143 L HN 0.353 nan 8.230 nan 0.000 0.436 144 L N 3.293 124.508 121.223 -0.013 0.000 2.399 144 L HA 0.452 4.792 4.340 -0.000 0.000 0.266 144 L C 0.766 177.703 176.870 0.112 0.000 1.114 144 L CA -0.586 54.285 54.840 0.052 0.000 0.804 144 L CB 1.398 43.500 42.059 0.072 0.000 1.146 144 L HN 0.617 nan 8.230 nan 0.000 0.451 145 C N 0.119 119.479 119.300 0.101 0.000 2.352 145 C HA 0.499 4.959 4.460 -0.000 0.000 0.387 145 C C -1.213 173.863 174.990 0.143 0.000 1.294 145 C CA -1.487 57.601 59.018 0.117 0.000 2.137 145 C CB 1.102 28.868 27.740 0.045 0.000 2.146 145 C HN 0.656 nan 8.230 nan 0.000 0.559 146 P HA -0.052 nan 4.420 nan 0.000 0.219 146 P C 1.023 178.284 177.300 -0.065 0.000 1.144 146 P CA 2.609 65.752 63.100 0.070 0.000 0.806 146 P CB -0.081 31.660 31.700 0.069 0.000 0.771 147 A N -1.570 121.185 122.820 -0.109 0.000 2.379 147 A HA 0.513 4.833 4.320 -0.000 0.000 0.236 147 A C 1.571 179.092 177.584 -0.105 0.000 1.272 147 A CA 0.466 52.380 52.037 -0.206 0.000 0.886 147 A CB -0.983 17.732 19.000 -0.475 0.000 0.962 147 A HN 0.214 nan 8.150 nan 0.000 0.504 148 G N -0.617 108.171 108.800 -0.020 0.000 2.155 148 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.257 148 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.257 148 G C 0.033 175.051 174.900 0.198 0.000 0.983 148 G CA 0.587 45.723 45.100 0.060 0.000 0.676 148 G HN 0.791 nan 8.290 nan 0.000 0.528 149 H N 0.327 119.397 119.070 -0.001 0.000 2.487 149 H HA 0.545 5.101 4.556 -0.000 0.000 0.333 149 H C 0.852 176.176 175.328 -0.007 0.000 1.114 149 H CA -0.538 55.511 56.048 0.000 0.000 1.310 149 H CB 1.408 31.172 29.762 0.002 0.000 1.462 149 H HN 0.462 nan 8.280 nan 0.000 0.516 150 A N 2.871 125.741 122.820 0.083 0.000 2.520 150 A HA 0.118 4.438 4.320 -0.000 0.000 0.245 150 A C 0.881 178.466 177.584 0.001 0.000 1.072 150 A CA -0.256 51.792 52.037 0.019 0.000 0.761 150 A CB 0.229 19.224 19.000 -0.008 0.000 1.004 150 A HN 0.595 nan 8.150 nan 0.000 0.499 151 V N 2.358 122.241 119.914 -0.051 0.000 3.048 151 V HA 0.432 4.552 4.120 -0.000 0.000 0.241 151 V C 1.242 177.284 176.094 -0.086 0.000 1.129 151 V CA 1.331 63.586 62.300 -0.076 0.000 1.128 151 V CB 0.006 31.733 31.823 -0.158 0.000 0.849 151 V HN 1.273 nan 8.190 nan 0.000 0.475 152 G N -0.820 107.889 108.800 -0.151 0.000 2.495 152 G HA2 0.543 4.503 3.960 -0.000 0.000 0.294 152 G HA3 0.543 4.503 3.960 -0.000 0.000 0.294 152 G C -2.091 172.804 174.900 -0.009 0.000 1.397 152 G CA -0.664 44.427 45.100 -0.015 0.000 0.790 152 G HN 0.005 nan 8.290 nan 0.000 0.486 153 L N 0.783 122.072 121.223 0.111 0.000 2.313 153 L HA 0.442 4.781 4.340 -0.000 0.000 0.283 153 L C -0.358 176.674 176.870 0.270 0.000 1.013 153 L CA -0.881 54.044 54.840 0.142 0.000 0.816 153 L CB 1.804 43.923 42.059 0.101 0.000 1.236 153 L HN 0.560 nan 8.230 nan 0.000 0.419 154 F N 4.055 124.070 119.950 0.109 0.000 2.546 154 F HA 0.007 4.534 4.527 -0.000 0.000 0.388 154 F C 1.284 177.184 175.800 0.168 0.000 1.051 154 F CA 0.553 58.642 58.000 0.149 0.000 1.130 154 F CB 0.188 39.253 39.000 0.108 0.000 1.044 154 F HN 0.504 nan 8.300 nan 0.000 0.553 155 R N 3.841 124.301 120.500 -0.067 0.000 2.064 155 R HA 0.459 4.799 4.340 -0.000 0.000 0.221 155 R C -0.351 175.764 176.300 -0.308 0.000 1.136 155 R CA 0.960 56.992 56.100 -0.112 0.000 0.980 155 R CB 0.070 30.371 30.300 0.002 0.000 0.876 155 R HN 0.698 nan 8.270 nan 0.000 0.437 156 A N -0.557 121.952 122.820 -0.518 0.000 2.599 156 A HA 0.620 4.940 4.320 -0.000 0.000 0.294 156 A C -1.612 175.826 177.584 -0.244 0.000 1.055 156 A CA -0.413 51.329 52.037 -0.491 0.000 0.683 156 A CB 1.076 19.933 19.000 -0.238 0.000 1.278 156 A HN 0.314 nan 8.150 nan 0.000 0.412 157 A N 0.419 123.230 122.820 -0.015 0.000 2.354 157 A HA 0.610 4.930 4.320 -0.000 0.000 0.269 157 A C -0.262 177.398 177.584 0.128 0.000 1.109 157 A CA -0.246 51.957 52.037 0.278 0.000 0.800 157 A CB 0.314 19.540 19.000 0.377 0.000 1.045 157 A HN 1.537 nan 8.150 nan 0.000 0.489 158 V N 2.618 122.614 119.914 0.136 0.000 2.294 158 V HA 0.352 4.472 4.120 -0.000 0.000 0.272 158 V C 0.067 176.206 176.094 0.076 0.000 1.027 158 V CA -0.519 61.827 62.300 0.077 0.000 0.823 158 V CB -0.231 31.631 31.823 0.066 0.000 1.030 158 V HN 1.094 nan 8.190 nan 0.000 0.457 159 C N 1.881 121.218 119.300 0.060 0.000 2.667 159 C HA 0.910 5.370 4.460 -0.000 0.000 0.323 159 C C 0.208 175.220 174.990 0.037 0.000 1.214 159 C CA -0.586 58.465 59.018 0.056 0.000 1.721 159 C CB 1.376 29.156 27.740 0.068 0.000 2.275 159 C HN 0.654 nan 8.230 nan 0.000 0.491 160 T N 2.477 117.051 114.554 0.033 0.000 2.833 160 T HA 0.566 4.916 4.350 -0.000 0.000 0.297 160 T C 0.012 174.725 174.700 0.022 0.000 1.015 160 T CA -0.445 61.669 62.100 0.023 0.000 0.963 160 T CB 0.423 69.303 68.868 0.019 0.000 0.955 160 T HN 0.869 nan 8.240 nan 0.000 0.449 161 R N 2.015 122.527 120.500 0.020 0.000 3.423 161 R HA -0.218 4.122 4.340 -0.000 0.000 0.271 161 R C 1.153 177.467 176.300 0.023 0.000 1.093 161 R CA 0.572 56.683 56.100 0.018 0.000 0.730 161 R CB -2.238 28.070 30.300 0.014 0.000 1.190 161 R HN 1.295 nan 8.270 nan 0.000 0.437 162 G N -1.415 107.403 108.800 0.030 0.000 2.184 162 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.264 162 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.264 162 G C 0.131 175.059 174.900 0.046 0.000 0.975 162 G CA 0.192 45.315 45.100 0.038 0.000 0.642 162 G HN 0.293 nan 8.290 nan 0.000 0.536 163 V N 1.397 121.336 119.914 0.041 0.000 2.334 163 V HA 0.717 4.837 4.120 -0.000 0.000 0.281 163 V C 0.772 176.899 176.094 0.055 0.000 1.016 163 V CA -0.346 61.980 62.300 0.043 0.000 0.832 163 V CB 1.324 33.163 31.823 0.026 0.000 0.999 163 V HN 1.059 nan 8.190 nan 0.000 0.439 164 A N 5.025 127.891 122.820 0.076 0.000 2.444 164 A HA 0.313 4.633 4.320 -0.000 0.000 0.287 164 A C 1.019 178.647 177.584 0.073 0.000 1.195 164 A CA 0.031 52.124 52.037 0.094 0.000 0.858 164 A CB -0.069 19.011 19.000 0.133 0.000 1.117 164 A HN 0.916 nan 8.150 nan 0.000 0.521 165 K N 1.296 121.734 120.400 0.064 0.000 2.354 165 K HA 0.401 4.721 4.320 -0.000 0.000 0.194 165 K C 0.484 177.118 176.600 0.057 0.000 1.045 165 K CA 0.952 57.268 56.287 0.048 0.000 1.026 165 K CB 0.489 33.010 32.500 0.035 0.000 0.866 165 K HN 0.803 nan 8.250 nan 0.000 0.530 166 A N 0.558 123.427 122.820 0.081 0.000 2.581 166 A HA 0.606 4.926 4.320 -0.000 0.000 0.290 166 A C -1.471 176.210 177.584 0.161 0.000 1.119 166 A CA -0.748 51.349 52.037 0.100 0.000 0.670 166 A CB 1.284 20.331 19.000 0.079 0.000 1.280 166 A HN -0.062 nan 8.150 nan 0.000 0.425 167 V N -1.740 118.301 119.914 0.211 0.000 3.007 167 V HA 0.799 4.919 4.120 -0.000 0.000 0.311 167 V C -1.260 175.016 176.094 0.303 0.000 1.120 167 V CA -0.755 61.755 62.300 0.350 0.000 0.980 167 V CB 2.037 34.165 31.823 0.507 0.000 1.033 167 V HN 0.830 nan 8.190 nan 0.000 0.429 168 D N 1.982 122.537 120.400 0.257 0.000 2.163 168 D HA 0.716 5.355 4.640 -0.000 0.000 0.248 168 D C -1.033 175.403 176.300 0.227 0.000 1.035 168 D CA 0.035 54.097 54.000 0.104 0.000 0.872 168 D CB 1.898 42.700 40.800 0.003 0.000 1.183 168 D HN 0.686 nan 8.370 nan 0.000 0.445 169 F N 0.444 120.434 119.950 0.066 0.000 2.668 169 F HA 0.552 5.079 4.527 -0.000 0.000 0.309 169 F C -1.386 174.423 175.800 0.015 0.000 1.117 169 F CA -1.212 56.829 58.000 0.068 0.000 0.951 169 F CB 0.678 39.752 39.000 0.123 0.000 1.323 169 F HN 0.079 nan 8.300 nan 0.000 0.451 170 I N 4.197 124.934 120.570 0.278 0.000 2.291 170 I HA 0.309 4.479 4.170 -0.000 0.000 0.290 170 I C -2.222 174.017 176.117 0.203 0.000 1.050 170 I CA -2.064 59.303 61.300 0.112 0.000 1.245 170 I CB 1.052 39.066 38.000 0.024 0.000 1.405 170 I HN 0.310 nan 8.210 nan 0.000 0.478 171 P HA -0.049 nan 4.420 nan 0.000 0.266 171 P C 1.248 178.551 177.300 0.005 0.000 1.195 171 P CA -0.050 63.166 63.100 0.193 0.000 0.768 171 P CB 1.048 32.821 31.700 0.123 0.000 0.838 172 V N 1.405 121.304 119.914 -0.025 0.000 2.370 172 V HA -0.302 3.818 4.120 -0.000 0.000 0.252 172 V C 2.025 178.025 176.094 -0.156 0.000 1.068 172 V CA 2.086 64.306 62.300 -0.133 0.000 1.061 172 V CB -1.886 29.882 31.823 -0.092 0.000 0.656 172 V HN 0.358 nan 8.190 nan 0.000 0.455 173 E N 1.314 121.462 120.200 -0.086 0.000 2.097 173 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 173 E C 2.109 178.635 176.600 -0.123 0.000 1.000 173 E CA 1.840 58.190 56.400 -0.083 0.000 0.804 173 E CB -0.744 28.930 29.700 -0.044 0.000 0.740 173 E HN 0.782 nan 8.360 nan 0.000 0.454 174 N N -0.169 118.450 118.700 -0.136 0.000 2.149 174 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 174 N C 1.342 176.696 175.510 -0.261 0.000 1.019 174 N CA 0.799 53.755 53.050 -0.157 0.000 0.857 174 N CB -0.064 38.340 38.487 -0.139 0.000 0.997 174 N HN 0.051 nan 8.380 nan 0.000 0.426 175 L N 1.616 122.585 121.223 -0.424 0.000 2.044 175 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 175 L C 2.088 178.682 176.870 -0.460 0.000 1.075 175 L CA 1.515 55.876 54.840 -0.799 0.000 0.747 175 L CB -0.717 40.594 42.059 -1.248 0.000 0.903 175 L HN 0.108 nan 8.230 nan 0.000 0.435 176 E N -1.196 118.840 120.200 -0.272 0.000 2.204 176 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 176 E C 1.965 178.517 176.600 -0.080 0.000 0.990 176 E CA 1.529 57.856 56.400 -0.121 0.000 0.821 176 E CB -0.174 29.477 29.700 -0.081 0.000 0.750 176 E HN 0.444 nan 8.360 nan 0.000 0.477 177 T N 0.091 114.585 114.554 -0.099 0.000 2.851 177 T HA -0.066 4.284 4.350 -0.000 0.000 0.262 177 T C 1.934 176.610 174.700 -0.039 0.000 1.043 177 T CA 1.218 63.285 62.100 -0.055 0.000 1.140 177 T CB -0.146 68.689 68.868 -0.056 0.000 0.872 177 T HN 0.128 nan 8.240 nan 0.000 0.446 178 T N 2.279 116.781 114.554 -0.088 0.000 2.977 178 T HA 0.128 4.478 4.350 -0.000 0.000 0.271 178 T C 0.915 175.582 174.700 -0.055 0.000 1.105 178 T CA 0.779 62.849 62.100 -0.050 0.000 1.116 178 T CB -0.220 68.601 68.868 -0.078 0.000 0.878 178 T HN 0.325 nan 8.240 nan 0.000 0.509 179 M N 0.000 119.550 119.600 -0.083 0.000 2.572 179 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 179 M CA 0.000 55.334 55.300 0.056 0.000 0.988 179 M CB 0.000 32.636 32.600 0.059 0.000 1.302 179 M HN 0.000 nan 8.290 nan 0.000 0.411