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 1ov8_1_C DATA FIRST_RESID 2 DATA SEQUENCE ANAPGGSNVV NETPAQTVEV RAAPDALAFA QTSLSLPANT VVRLDFVNQN DATA SEQUENCE NLGVQHNWVL VNGGDDVAAA VNTAAQNNAD ALFVPPPDTP NALAWTAMLN DATA SEQUENCE AGESGSVTFR TPAPGTYLYI CTFPGHYLAG MKGTLTVTP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.629 177.584 0.075 0.000 1.274 2 A CA 0.000 52.065 52.037 0.047 0.000 0.836 2 A CB 0.000 19.009 19.000 0.016 0.000 0.831 3 N N 1.746 120.488 118.700 0.070 0.000 2.466 3 N HA 0.567 5.307 4.740 -0.000 0.000 0.263 3 N C -0.375 175.220 175.510 0.143 0.000 1.178 3 N CA 1.119 54.232 53.050 0.105 0.000 0.983 3 N CB 0.164 38.704 38.487 0.088 0.000 1.331 3 N HN 0.799 nan 8.380 nan 0.000 0.500 4 A N 3.919 126.864 122.820 0.207 0.000 2.594 4 A HA 0.724 5.044 4.320 -0.000 0.000 0.291 4 A C -2.826 174.923 177.584 0.275 0.000 1.105 4 A CA -1.225 50.928 52.037 0.193 0.000 0.694 4 A CB 1.344 20.421 19.000 0.129 0.000 1.291 4 A HN 0.473 nan 8.150 nan 0.000 0.410 5 P HA 0.536 nan 4.420 nan 0.000 0.274 5 P C 0.277 177.307 177.300 -0.449 0.000 1.256 5 P CA 0.465 63.513 63.100 -0.086 0.000 0.795 5 P CB 1.270 32.937 31.700 -0.055 0.000 1.038 6 G N -2.187 105.861 108.800 -1.254 0.000 2.348 6 G HA2 0.588 4.548 3.960 -0.000 0.000 0.296 6 G HA3 0.588 4.548 3.960 -0.000 0.000 0.296 6 G C -0.911 172.925 174.900 -1.773 0.000 1.258 6 G CA 0.097 44.368 45.100 -1.381 0.000 0.868 6 G HN 0.824 nan 8.290 nan 0.000 0.488 7 G N -1.863 106.130 108.800 -1.345 0.000 2.375 7 G HA2 0.473 4.433 3.960 -0.000 0.000 0.663 7 G HA3 0.473 4.433 3.960 -0.000 0.000 0.663 7 G C 0.861 175.636 174.900 -0.208 0.000 1.391 7 G CA 0.645 45.388 45.100 -0.596 0.000 0.949 7 G HN 2.050 nan 8.290 nan 0.000 0.646 8 S N -0.248 115.429 115.700 -0.040 0.000 2.423 8 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 8 S C 1.462 176.057 174.600 -0.008 0.000 1.014 8 S CA 1.792 59.990 58.200 -0.003 0.000 0.965 8 S CB -0.069 63.152 63.200 0.036 0.000 0.785 8 S HN 0.545 nan 8.310 nan 0.000 0.495 9 N N 0.872 119.568 118.700 -0.007 0.000 2.270 9 N HA 0.286 5.025 4.740 -0.000 0.000 0.198 9 N C -0.479 175.080 175.510 0.082 0.000 1.117 9 N CA -0.075 53.007 53.050 0.053 0.000 0.845 9 N CB 0.309 38.865 38.487 0.114 0.000 0.980 9 N HN 0.230 nan 8.380 nan 0.000 0.486 10 V N 1.482 121.397 119.914 0.002 0.000 2.673 10 V HA 0.154 4.274 4.120 -0.000 0.000 0.303 10 V C 0.433 176.531 176.094 0.007 0.000 1.046 10 V CA -0.208 62.097 62.300 0.009 0.000 1.126 10 V CB 0.757 32.516 31.823 -0.107 0.000 0.934 10 V HN 0.089 nan 8.190 nan 0.000 0.487 11 V N 2.166 122.089 119.914 0.016 0.000 3.114 11 V HA 0.643 4.763 4.120 -0.000 0.000 0.308 11 V C -0.481 175.604 176.094 -0.014 0.000 1.168 11 V CA -1.091 61.206 62.300 -0.006 0.000 1.015 11 V CB 2.554 34.371 31.823 -0.010 0.000 1.050 11 V HN 0.635 nan 8.190 nan 0.000 0.433 12 N N 2.446 121.136 118.700 -0.018 0.000 3.234 12 N HA 0.461 5.201 4.740 -0.000 0.000 0.272 12 N C -0.540 174.956 175.510 -0.023 0.000 1.254 12 N CA -0.009 53.030 53.050 -0.019 0.000 1.087 12 N CB 0.353 38.830 38.487 -0.016 0.000 1.356 12 N HN 0.869 nan 8.380 nan 0.000 0.511 13 E N -0.614 119.568 120.200 -0.031 0.000 2.393 13 E HA 0.337 4.687 4.350 -0.000 0.000 0.273 13 E C -0.623 175.951 176.600 -0.044 0.000 0.918 13 E CA -0.779 55.599 56.400 -0.036 0.000 0.773 13 E CB 1.520 31.196 29.700 -0.041 0.000 1.275 13 E HN 0.015 nan 8.360 nan 0.000 0.451 14 T N 3.536 118.064 114.554 -0.042 0.000 2.888 14 T HA 0.160 4.510 4.350 -0.000 0.000 0.301 14 T C -2.211 172.451 174.700 -0.063 0.000 1.001 14 T CA -0.967 61.105 62.100 -0.046 0.000 1.147 14 T CB 0.072 68.917 68.868 -0.039 0.000 0.931 14 T HN 0.178 nan 8.240 nan 0.000 0.541 15 P HA 0.312 nan 4.420 nan 0.000 0.275 15 P C 0.102 177.349 177.300 -0.088 0.000 1.227 15 P CA -0.429 62.611 63.100 -0.099 0.000 0.781 15 P CB 0.702 32.339 31.700 -0.106 0.000 0.906 16 A N 2.652 125.412 122.820 -0.100 0.000 2.081 16 A HA 0.012 4.332 4.320 -0.000 0.000 0.214 16 A C 0.812 178.344 177.584 -0.086 0.000 1.158 16 A CA 1.137 53.124 52.037 -0.083 0.000 0.724 16 A CB -0.214 18.737 19.000 -0.081 0.000 0.826 16 A HN 0.653 nan 8.150 nan 0.000 0.463 17 Q N -1.045 118.688 119.800 -0.111 0.000 2.418 17 Q HA 0.486 4.825 4.340 -0.000 0.000 0.282 17 Q C -1.307 174.618 176.000 -0.123 0.000 1.044 17 Q CA -0.440 55.300 55.803 -0.105 0.000 0.813 17 Q CB 2.361 31.034 28.738 -0.109 0.000 1.428 17 Q HN 0.351 nan 8.270 nan 0.000 0.402 18 T N -2.121 112.371 114.554 -0.104 0.000 2.893 18 T HA 0.779 5.129 4.350 -0.000 0.000 0.291 18 T C -1.111 173.523 174.700 -0.110 0.000 1.028 18 T CA -0.774 61.260 62.100 -0.110 0.000 0.995 18 T CB 1.745 70.563 68.868 -0.084 0.000 1.051 18 T HN 0.369 nan 8.240 nan 0.000 0.470 19 V N 1.086 120.918 119.914 -0.135 0.000 2.888 19 V HA 0.646 4.766 4.120 -0.000 0.000 0.309 19 V C -1.125 174.877 176.094 -0.153 0.000 1.114 19 V CA -0.734 61.484 62.300 -0.137 0.000 0.940 19 V CB 1.901 33.630 31.823 -0.157 0.000 1.021 19 V HN 1.163 nan 8.190 nan 0.000 0.426 20 E N 3.708 123.844 120.200 -0.107 0.000 2.191 20 E HA 0.714 5.063 4.350 -0.000 0.000 0.278 20 E C -1.665 174.888 176.600 -0.078 0.000 0.972 20 E CA -0.564 55.788 56.400 -0.080 0.000 0.804 20 E CB 2.082 31.763 29.700 -0.032 0.000 1.110 20 E HN 0.611 nan 8.360 nan 0.000 0.394 21 V N 4.629 124.516 119.914 -0.044 0.000 2.656 21 V HA 0.515 4.635 4.120 -0.000 0.000 0.307 21 V C -0.244 176.031 176.094 0.302 0.000 1.051 21 V CA -0.722 61.602 62.300 0.040 0.000 0.893 21 V CB 1.891 33.586 31.823 -0.214 0.000 0.999 21 V HN 0.701 nan 8.190 nan 0.000 0.426 22 R N 1.857 122.548 120.500 0.319 0.000 2.854 22 R HA 0.846 5.186 4.340 -0.000 0.000 0.271 22 R C -0.472 176.086 176.300 0.429 0.000 0.996 22 R CA -0.668 55.615 56.100 0.305 0.000 0.961 22 R CB 2.286 32.674 30.300 0.146 0.000 1.182 22 R HN 0.811 nan 8.270 nan 0.000 0.479 23 A N 1.115 124.112 122.820 0.295 0.000 2.302 23 A HA 0.623 4.943 4.320 -0.000 0.000 0.285 23 A C -0.090 177.559 177.584 0.109 0.000 1.105 23 A CA -0.425 51.735 52.037 0.205 0.000 0.816 23 A CB 0.704 19.758 19.000 0.090 0.000 1.067 23 A HN 0.780 nan 8.150 nan 0.000 0.489 24 A N 2.486 125.334 122.820 0.046 0.000 2.462 24 A HA 0.490 4.810 4.320 -0.000 0.000 0.243 24 A C -1.137 176.471 177.584 0.041 0.000 1.076 24 A CA -0.756 51.307 52.037 0.043 0.000 0.773 24 A CB -0.155 18.855 19.000 0.016 0.000 1.010 24 A HN 0.643 nan 8.150 nan 0.000 0.493 25 P HA -0.024 nan 4.420 nan 0.000 0.222 25 P C 0.050 177.366 177.300 0.026 0.000 1.153 25 P CA 1.159 64.279 63.100 0.033 0.000 0.798 25 P CB 0.299 32.014 31.700 0.025 0.000 0.796 26 D N -0.883 119.528 120.400 0.019 0.000 2.599 26 D HA 0.428 5.068 4.640 -0.000 0.000 0.249 26 D C 0.273 176.573 176.300 -0.000 0.000 1.313 26 D CA 0.034 54.040 54.000 0.009 0.000 0.815 26 D CB 1.393 42.196 40.800 0.006 0.000 1.077 26 D HN 0.113 nan 8.370 nan 0.000 0.492 27 A N 0.294 123.113 122.820 -0.002 0.000 2.609 27 A HA 0.581 4.900 4.320 -0.000 0.000 0.291 27 A C -1.008 176.544 177.584 -0.052 0.000 1.096 27 A CA -0.635 51.385 52.037 -0.028 0.000 0.684 27 A CB 0.900 19.884 19.000 -0.026 0.000 1.282 27 A HN 0.092 nan 8.150 nan 0.000 0.412 28 L N 1.330 122.489 121.223 -0.107 0.000 2.423 28 L HA 0.525 4.864 4.340 -0.000 0.000 0.249 28 L C 0.432 177.175 176.870 -0.213 0.000 1.276 28 L CA 0.236 54.959 54.840 -0.194 0.000 1.199 28 L CB -0.652 41.208 42.059 -0.331 0.000 1.407 28 L HN 0.822 nan 8.230 nan 0.000 0.410 29 A N 0.739 123.411 122.820 -0.246 0.000 2.609 29 A HA 0.764 5.084 4.320 -0.000 0.000 0.291 29 A C -1.184 176.236 177.584 -0.274 0.000 1.096 29 A CA -0.551 51.351 52.037 -0.225 0.000 0.684 29 A CB 0.990 19.955 19.000 -0.057 0.000 1.282 29 A HN 0.146 nan 8.150 nan 0.000 0.412 30 F N 0.635 120.619 119.950 0.058 0.000 2.389 30 F HA 0.500 5.026 4.527 -0.000 0.000 0.337 30 F C 1.632 177.507 175.800 0.125 0.000 1.112 30 F CA 0.582 58.665 58.000 0.138 0.000 1.192 30 F CB 1.490 40.641 39.000 0.252 0.000 1.185 30 F HN 0.729 nan 8.300 nan 0.000 0.552 31 A N 1.777 124.791 122.820 0.324 0.000 2.015 31 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 31 A C 0.644 178.353 177.584 0.210 0.000 1.163 31 A CA 0.996 53.157 52.037 0.207 0.000 0.646 31 A CB -0.518 18.580 19.000 0.163 0.000 0.806 31 A HN 0.734 nan 8.150 nan 0.000 0.448 32 Q N -0.369 119.592 119.800 0.269 0.000 2.368 32 Q HA 0.390 4.730 4.340 -0.000 0.000 0.263 32 Q C 0.581 176.771 176.000 0.316 0.000 1.009 32 Q CA 0.394 56.333 55.803 0.226 0.000 0.818 32 Q CB 1.409 30.240 28.738 0.155 0.000 1.239 32 Q HN 0.398 nan 8.270 nan 0.000 0.464 33 T N -2.421 112.280 114.554 0.245 0.000 3.107 33 T HA 0.156 4.506 4.350 -0.000 0.000 0.249 33 T C 0.423 175.235 174.700 0.187 0.000 1.096 33 T CA 0.078 62.303 62.100 0.208 0.000 1.012 33 T CB 0.078 69.021 68.868 0.125 0.000 0.977 33 T HN 0.428 nan 8.240 nan 0.000 0.527 34 S N 0.570 116.416 115.700 0.242 0.000 2.566 34 S HA 0.727 5.196 4.470 -0.000 0.000 0.273 34 S C -1.159 173.577 174.600 0.227 0.000 1.157 34 S CA -1.102 57.237 58.200 0.232 0.000 0.938 34 S CB 1.561 64.841 63.200 0.133 0.000 1.087 34 S HN 0.282 nan 8.310 nan 0.000 0.474 35 L N 1.757 123.139 121.223 0.266 0.000 2.341 35 L HA 0.867 5.207 4.340 -0.000 0.000 0.267 35 L C -0.267 176.687 176.870 0.141 0.000 1.009 35 L CA -0.772 54.160 54.840 0.152 0.000 0.819 35 L CB 2.287 44.393 42.059 0.079 0.000 1.323 35 L HN 0.828 nan 8.230 nan 0.000 0.425 36 S N 2.313 118.064 115.700 0.084 0.000 2.672 36 S HA 0.810 5.280 4.470 -0.000 0.000 0.291 36 S C -1.251 173.375 174.600 0.044 0.000 1.145 36 S CA -0.452 57.793 58.200 0.075 0.000 1.013 36 S CB 0.773 64.009 63.200 0.059 0.000 1.017 36 S HN 0.505 nan 8.310 nan 0.000 0.487 37 L N 4.899 126.151 121.223 0.047 0.000 2.424 37 L HA 0.664 5.004 4.340 -0.000 0.000 0.258 37 L C -2.425 174.451 176.870 0.010 0.000 0.995 37 L CA -2.483 52.362 54.840 0.009 0.000 0.821 37 L CB 2.856 44.910 42.059 -0.007 0.000 1.383 37 L HN 0.472 nan 8.230 nan 0.000 0.410 38 P HA 0.160 nan 4.420 nan 0.000 0.275 38 P C -0.773 176.516 177.300 -0.017 0.000 1.228 38 P CA -0.279 62.815 63.100 -0.011 0.000 0.786 38 P CB 1.180 32.865 31.700 -0.025 0.000 0.927 39 A N 2.700 125.521 122.820 0.002 0.000 2.406 39 A HA 0.137 4.457 4.320 -0.000 0.000 0.243 39 A C 0.915 178.489 177.584 -0.018 0.000 1.082 39 A CA 0.024 52.062 52.037 0.002 0.000 0.786 39 A CB -1.011 18.007 19.000 0.029 0.000 1.029 39 A HN 0.686 nan 8.150 nan 0.000 0.495 40 N N -0.709 117.979 118.700 -0.021 0.000 2.714 40 N HA -0.145 4.595 4.740 -0.000 0.000 0.252 40 N C -0.520 174.958 175.510 -0.053 0.000 1.014 40 N CA 1.487 54.520 53.050 -0.028 0.000 0.735 40 N CB -0.937 37.544 38.487 -0.011 0.000 0.924 40 N HN 0.752 nan 8.380 nan 0.000 0.540 41 T N -0.572 113.929 114.554 -0.088 0.000 2.863 41 T HA 0.486 4.836 4.350 -0.000 0.000 0.285 41 T C -0.027 174.559 174.700 -0.189 0.000 1.009 41 T CA -0.640 61.389 62.100 -0.118 0.000 0.989 41 T CB 1.949 70.750 68.868 -0.112 0.000 1.004 41 T HN -0.033 nan 8.240 nan 0.000 0.455 42 V N 3.521 123.331 119.914 -0.173 0.000 2.455 42 V HA 0.380 4.500 4.120 -0.000 0.000 0.273 42 V C -0.007 175.914 176.094 -0.288 0.000 1.045 42 V CA -0.262 61.905 62.300 -0.222 0.000 0.976 42 V CB 0.744 32.483 31.823 -0.140 0.000 0.993 42 V HN 0.666 nan 8.190 nan 0.000 0.475 43 V N 5.703 125.327 119.914 -0.482 0.000 2.823 43 V HA 0.551 4.671 4.120 -0.000 0.000 0.312 43 V C -0.050 175.804 176.094 -0.401 0.000 1.072 43 V CA -0.964 61.057 62.300 -0.465 0.000 0.937 43 V CB 2.338 33.803 31.823 -0.597 0.000 1.013 43 V HN 0.831 nan 8.190 nan 0.000 0.430 44 R N 3.016 123.379 120.500 -0.228 0.000 2.265 44 R HA 0.588 4.928 4.340 -0.000 0.000 0.328 44 R C -1.275 174.944 176.300 -0.134 0.000 0.969 44 R CA -0.598 55.425 56.100 -0.129 0.000 0.832 44 R CB 1.233 31.480 30.300 -0.088 0.000 1.139 44 R HN 0.699 nan 8.270 nan 0.000 0.457 45 L N 4.665 125.825 121.223 -0.106 0.000 2.264 45 L HA 0.333 4.673 4.340 -0.000 0.000 0.289 45 L C -1.072 175.684 176.870 -0.189 0.000 1.044 45 L CA -0.339 54.344 54.840 -0.262 0.000 0.807 45 L CB 1.134 42.847 42.059 -0.576 0.000 1.192 45 L HN 0.563 nan 8.230 nan 0.000 0.425 46 D N 5.643 125.950 120.400 -0.155 0.000 2.412 46 D HA 0.169 4.809 4.640 -0.000 0.000 0.224 46 D C -0.889 175.423 176.300 0.021 0.000 1.093 46 D CA 0.041 54.012 54.000 -0.049 0.000 0.850 46 D CB 1.243 42.018 40.800 -0.040 0.000 1.046 46 D HN 0.220 nan 8.370 nan 0.000 0.507 47 F N 3.380 123.271 119.950 -0.099 0.000 2.371 47 F HA 0.261 4.788 4.527 -0.000 0.000 0.363 47 F C -0.648 175.179 175.800 0.045 0.000 1.122 47 F CA -1.229 56.758 58.000 -0.021 0.000 1.129 47 F CB 0.720 39.770 39.000 0.085 0.000 1.173 47 F HN -0.041 nan 8.300 nan 0.000 0.489 48 V N 6.495 126.334 119.914 -0.125 0.000 2.333 48 V HA 0.185 4.305 4.120 -0.000 0.000 0.274 48 V C -0.038 175.780 176.094 -0.459 0.000 1.028 48 V CA -0.773 61.384 62.300 -0.238 0.000 0.851 48 V CB 1.062 32.839 31.823 -0.076 0.000 1.000 48 V HN 0.646 nan 8.190 nan 0.000 0.456 49 N N 5.036 123.432 118.700 -0.507 0.000 2.918 49 N HA 0.171 4.911 4.740 -0.000 0.000 0.247 49 N C -0.418 175.008 175.510 -0.139 0.000 1.117 49 N CA -0.204 52.619 53.050 -0.380 0.000 1.005 49 N CB 0.423 38.705 38.487 -0.343 0.000 1.297 49 N HN 0.582 nan 8.380 nan 0.000 0.513 50 Q N 1.763 121.515 119.800 -0.079 0.000 2.333 50 Q HA 0.355 4.695 4.340 -0.000 0.000 0.265 50 Q C -0.744 175.258 176.000 0.003 0.000 0.989 50 Q CA -0.537 55.246 55.803 -0.033 0.000 0.842 50 Q CB 1.455 30.178 28.738 -0.026 0.000 1.262 50 Q HN 0.767 nan 8.270 nan 0.000 0.451 51 N N -0.054 118.650 118.700 0.006 0.000 2.708 51 N HA 0.264 5.004 4.740 -0.000 0.000 0.257 51 N C -0.507 175.006 175.510 0.004 0.000 1.373 51 N CA -0.652 52.412 53.050 0.023 0.000 0.843 51 N CB 0.681 39.209 38.487 0.067 0.000 1.503 51 N HN 0.071 nan 8.380 nan 0.000 0.504 52 N N 0.050 118.754 118.700 0.006 0.000 2.268 52 N HA 0.215 4.955 4.740 -0.000 0.000 0.204 52 N C 0.225 175.729 175.510 -0.009 0.000 1.124 52 N CA 0.217 53.265 53.050 -0.002 0.000 0.838 52 N CB 0.175 38.663 38.487 0.001 0.000 0.994 52 N HN 0.570 nan 8.380 nan 0.000 0.489 53 L N -1.055 120.159 121.223 -0.015 0.000 2.590 53 L HA 0.267 4.607 4.340 -0.000 0.000 0.227 53 L C 1.165 178.009 176.870 -0.043 0.000 1.099 53 L CA 0.088 54.912 54.840 -0.027 0.000 0.872 53 L CB 0.071 42.112 42.059 -0.030 0.000 1.088 53 L HN 0.090 nan 8.230 nan 0.000 0.479 54 G N 1.217 109.987 108.800 -0.050 0.000 2.160 54 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.251 54 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.251 54 G C 0.001 174.832 174.900 -0.114 0.000 1.008 54 G CA 0.445 45.507 45.100 -0.064 0.000 0.724 54 G HN 0.170 nan 8.290 nan 0.000 0.514 55 V N -0.265 119.551 119.914 -0.165 0.000 2.713 55 V HA 0.615 4.734 4.120 -0.000 0.000 0.307 55 V C 0.677 176.490 176.094 -0.469 0.000 1.052 55 V CA -0.663 61.453 62.300 -0.306 0.000 0.967 55 V CB 1.654 33.302 31.823 -0.291 0.000 1.019 55 V HN 0.454 nan 8.190 nan 0.000 0.459 56 Q N 4.334 123.745 119.800 -0.648 0.000 2.299 56 Q HA 0.465 4.805 4.340 -0.000 0.000 0.246 56 Q C -1.152 174.467 176.000 -0.635 0.000 0.935 56 Q CA -0.144 55.303 55.803 -0.594 0.000 0.887 56 Q CB 0.804 29.146 28.738 -0.661 0.000 1.223 56 Q HN 0.716 nan 8.270 nan 0.000 0.439 57 H N 0.754 119.854 119.070 0.050 0.000 3.037 57 H HA 0.363 4.919 4.556 -0.000 0.000 0.355 57 H C -0.956 174.702 175.328 0.550 0.000 1.263 57 H CA -0.844 55.391 56.048 0.312 0.000 1.129 57 H CB 1.693 31.731 29.762 0.460 0.000 1.861 57 H HN 0.792 nan 8.280 nan 0.000 0.546 58 N N -0.038 119.101 118.700 0.733 0.000 2.831 58 N HA 0.235 4.975 4.740 -0.000 0.000 0.276 58 N C -1.617 174.138 175.510 0.410 0.000 1.416 58 N CA -0.853 52.595 53.050 0.663 0.000 0.799 58 N CB 1.965 40.726 38.487 0.457 0.000 1.554 58 N HN 0.624 nan 8.380 nan 0.000 0.541 59 W N 0.683 122.017 121.300 0.057 0.000 2.619 59 W HA 0.687 5.347 4.660 -0.000 0.000 0.327 59 W C -1.943 174.600 176.519 0.040 0.000 1.027 59 W CA -0.520 56.751 57.345 -0.123 0.000 1.233 59 W CB 1.243 30.401 29.460 -0.503 0.000 1.370 59 W HN 0.328 nan 8.180 nan 0.000 0.453 60 V N 7.967 127.612 119.914 -0.448 0.000 2.482 60 V HA 0.336 4.456 4.120 -0.000 0.000 0.295 60 V C -0.789 174.841 176.094 -0.774 0.000 1.026 60 V CA -0.954 61.114 62.300 -0.386 0.000 0.856 60 V CB 1.297 33.027 31.823 -0.156 0.000 1.001 60 V HN 0.455 nan 8.190 nan 0.000 0.424 61 L N 7.455 128.169 121.223 -0.849 0.000 2.276 61 L HA 0.725 5.065 4.340 -0.000 0.000 0.286 61 L C -0.088 176.622 176.870 -0.267 0.000 1.061 61 L CA 0.177 54.625 54.840 -0.653 0.000 0.807 61 L CB 1.517 43.179 42.059 -0.661 0.000 1.177 61 L HN 0.615 nan 8.230 nan 0.000 0.429 62 V N 2.199 122.025 119.914 -0.146 0.000 2.667 62 V HA 0.463 4.583 4.120 -0.000 0.000 0.308 62 V C 0.267 176.427 176.094 0.109 0.000 1.048 62 V CA -0.785 61.488 62.300 -0.046 0.000 0.928 62 V CB 1.563 33.326 31.823 -0.100 0.000 1.004 62 V HN 0.888 nan 8.190 nan 0.000 0.444 63 N N 2.837 121.610 118.700 0.120 0.000 3.127 63 N HA 0.464 5.204 4.740 -0.000 0.000 0.317 63 N C 0.388 175.962 175.510 0.107 0.000 1.242 63 N CA 0.709 53.897 53.050 0.229 0.000 1.203 63 N CB -0.373 38.204 38.487 0.151 0.000 1.462 63 N HN 1.248 nan 8.380 nan 0.000 0.546 64 G N -0.403 108.426 108.800 0.048 0.000 2.347 64 G HA2 0.184 4.144 3.960 -0.000 0.000 0.224 64 G HA3 0.184 4.144 3.960 -0.000 0.000 0.224 64 G C -0.550 174.299 174.900 -0.086 0.000 1.318 64 G CA -0.349 44.697 45.100 -0.089 0.000 1.016 64 G HN 0.457 nan 8.290 nan 0.000 0.469 65 G N -1.624 107.132 108.800 -0.073 0.000 3.119 65 G HA2 0.512 4.472 3.960 -0.000 0.000 0.206 65 G HA3 0.512 4.472 3.960 -0.000 0.000 0.206 65 G C 0.426 175.308 174.900 -0.030 0.000 1.313 65 G CA 0.911 45.979 45.100 -0.054 0.000 1.010 65 G HN 0.434 nan 8.290 nan 0.000 0.578 66 D N 0.102 120.509 120.400 0.012 0.000 2.170 66 D HA -0.158 4.482 4.640 -0.000 0.000 0.193 66 D C 1.738 178.075 176.300 0.061 0.000 1.004 66 D CA 1.492 55.543 54.000 0.084 0.000 0.860 66 D CB 0.071 40.928 40.800 0.097 0.000 0.931 66 D HN 0.263 nan 8.370 nan 0.000 0.448 67 D N -0.062 120.350 120.400 0.020 0.000 2.117 67 D HA -0.081 4.558 4.640 -0.000 0.000 0.198 67 D C 2.355 178.648 176.300 -0.013 0.000 0.982 67 D CA 0.356 54.362 54.000 0.011 0.000 0.828 67 D CB -0.211 40.589 40.800 0.000 0.000 0.967 67 D HN 0.099 nan 8.370 nan 0.000 0.464 68 V N 1.501 121.396 119.914 -0.031 0.000 2.427 68 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 68 V C 2.537 178.577 176.094 -0.090 0.000 1.051 68 V CA 1.562 63.834 62.300 -0.047 0.000 1.048 68 V CB -0.789 31.010 31.823 -0.039 0.000 0.666 68 V HN 0.151 nan 8.190 nan 0.000 0.456 69 A N 0.261 123.002 122.820 -0.131 0.000 1.940 69 A HA -0.138 4.181 4.320 -0.000 0.000 0.219 69 A C 2.430 179.831 177.584 -0.304 0.000 1.176 69 A CA 2.127 53.983 52.037 -0.301 0.000 0.631 69 A CB -0.711 18.015 19.000 -0.457 0.000 0.814 69 A HN 0.570 nan 8.150 nan 0.000 0.446 70 A N -0.251 122.513 122.820 -0.094 0.000 1.898 70 A HA 0.204 4.524 4.320 -0.000 0.000 0.216 70 A C 2.497 180.063 177.584 -0.030 0.000 1.181 70 A CA 1.952 54.004 52.037 0.024 0.000 0.620 70 A CB -0.959 18.101 19.000 0.100 0.000 0.819 70 A HN 1.016 nan 8.150 nan 0.000 0.442 71 A N -0.476 122.317 122.820 -0.045 0.000 1.877 71 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 71 A C 2.238 179.778 177.584 -0.074 0.000 1.186 71 A CA 1.845 53.855 52.037 -0.046 0.000 0.620 71 A CB -0.994 17.983 19.000 -0.037 0.000 0.822 71 A HN 0.384 nan 8.150 nan 0.000 0.443 72 V N 0.751 120.600 119.914 -0.109 0.000 2.295 72 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 72 V C 2.434 178.435 176.094 -0.156 0.000 1.049 72 V CA 2.374 64.590 62.300 -0.141 0.000 1.024 72 V CB -1.143 30.581 31.823 -0.166 0.000 0.648 72 V HN 0.752 nan 8.190 nan 0.000 0.447 73 N N -0.002 118.598 118.700 -0.166 0.000 2.149 73 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 73 N C 1.762 177.231 175.510 -0.068 0.000 1.019 73 N CA 2.079 55.055 53.050 -0.124 0.000 0.857 73 N CB -0.243 38.181 38.487 -0.106 0.000 0.997 73 N HN 0.457 nan 8.380 nan 0.000 0.426 74 T N -0.451 114.073 114.554 -0.050 0.000 2.777 74 T HA -0.020 4.330 4.350 -0.000 0.000 0.266 74 T C 1.824 176.498 174.700 -0.043 0.000 1.040 74 T CA 1.242 63.322 62.100 -0.033 0.000 1.141 74 T CB -0.581 68.275 68.868 -0.021 0.000 0.868 74 T HN 0.424 nan 8.240 nan 0.000 0.444 75 A N 1.361 124.143 122.820 -0.064 0.000 1.940 75 A HA 0.107 4.427 4.320 -0.000 0.000 0.219 75 A C 2.584 180.120 177.584 -0.081 0.000 1.176 75 A CA 1.876 53.870 52.037 -0.072 0.000 0.631 75 A CB -0.976 17.969 19.000 -0.091 0.000 0.814 75 A HN 0.510 nan 8.150 nan 0.000 0.446 76 A N -1.085 121.676 122.820 -0.099 0.000 1.898 76 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 76 A C 2.154 179.765 177.584 0.046 0.000 1.181 76 A CA 1.582 53.572 52.037 -0.079 0.000 0.620 76 A CB -0.566 18.366 19.000 -0.113 0.000 0.819 76 A HN 0.622 nan 8.150 nan 0.000 0.442 77 Q N 0.041 119.853 119.800 0.020 0.000 2.197 77 Q HA -0.172 4.167 4.340 -0.000 0.000 0.207 77 Q C 0.272 176.355 176.000 0.138 0.000 0.984 77 Q CA 1.415 57.249 55.803 0.051 0.000 0.869 77 Q CB -0.131 28.584 28.738 -0.037 0.000 0.906 77 Q HN 0.629 nan 8.270 nan 0.000 0.426 78 N N 1.030 119.762 118.700 0.053 0.000 2.378 78 N HA 0.006 4.746 4.740 -0.000 0.000 0.243 78 N C -0.592 174.903 175.510 -0.025 0.000 1.137 78 N CA 0.160 53.223 53.050 0.022 0.000 0.862 78 N CB 0.286 38.769 38.487 -0.006 0.000 1.116 78 N HN 0.121 nan 8.380 nan 0.000 0.499 79 N N 0.177 118.849 118.700 -0.047 0.000 2.646 79 N HA 0.254 4.994 4.740 -0.000 0.000 0.303 79 N C 0.678 175.914 175.510 -0.457 0.000 1.921 79 N CA -0.308 52.639 53.050 -0.173 0.000 0.872 79 N CB 0.332 38.739 38.487 -0.133 0.000 1.327 79 N HN 0.038 nan 8.380 nan 0.000 0.492 80 A N -0.219 122.230 122.820 -0.618 0.000 2.019 80 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 80 A C 1.585 178.789 177.584 -0.634 0.000 1.164 80 A CA 1.328 52.672 52.037 -1.154 0.000 0.644 80 A CB -0.154 18.481 19.000 -0.608 0.000 0.805 80 A HN 0.403 nan 8.150 nan 0.000 0.449 81 D N -0.157 120.038 120.400 -0.343 0.000 2.309 81 D HA 0.010 4.650 4.640 -0.000 0.000 0.212 81 D C 1.368 177.564 176.300 -0.172 0.000 0.968 81 D CA 1.300 55.179 54.000 -0.202 0.000 0.882 81 D CB -0.026 40.700 40.800 -0.124 0.000 0.918 81 D HN 0.460 nan 8.370 nan 0.000 0.503 82 A N -0.046 122.647 122.820 -0.212 0.000 2.594 82 A HA 0.311 4.631 4.320 -0.000 0.000 0.287 82 A C 0.869 178.382 177.584 -0.119 0.000 1.227 82 A CA -0.333 51.635 52.037 -0.116 0.000 0.952 82 A CB -0.150 18.811 19.000 -0.064 0.000 1.161 82 A HN 0.202 nan 8.150 nan 0.000 0.524 83 L N -1.255 119.824 121.223 -0.239 0.000 3.717 83 L HA -0.273 4.067 4.340 -0.000 0.000 0.411 83 L C -0.118 176.800 176.870 0.081 0.000 1.233 83 L CA 0.358 55.142 54.840 -0.094 0.000 0.917 83 L CB -1.941 40.175 42.059 0.095 0.000 1.902 83 L HN 0.621 nan 8.230 nan 0.000 0.894 84 F N -3.076 116.851 119.950 -0.039 0.000 3.093 84 F HA -0.224 4.303 4.527 -0.000 0.000 0.287 84 F C 1.045 176.779 175.800 -0.110 0.000 0.882 84 F CA 0.949 58.883 58.000 -0.109 0.000 1.063 84 F CB -2.036 36.834 39.000 -0.216 0.000 1.097 84 F HN 0.193 nan 8.300 nan 0.000 0.604 85 V N -2.797 117.106 119.914 -0.019 0.000 3.083 85 V HA 0.625 4.745 4.120 -0.000 0.000 0.306 85 V C -1.900 173.947 176.094 -0.413 0.000 1.077 85 V CA -2.444 59.737 62.300 -0.199 0.000 1.073 85 V CB 0.754 32.503 31.823 -0.123 0.000 1.081 85 V HN -0.122 nan 8.190 nan 0.000 0.474 86 P HA 0.257 nan 4.420 nan 0.000 0.264 86 P C -2.622 174.276 177.300 -0.671 0.000 1.193 86 P CA -0.689 61.892 63.100 -0.864 0.000 0.763 86 P CB -0.317 30.548 31.700 -1.393 0.000 0.810 87 P HA 0.097 nan 4.420 nan 0.000 0.268 87 P C -2.352 174.969 177.300 0.035 0.000 1.208 87 P CA -1.002 62.040 63.100 -0.097 0.000 0.777 87 P CB -0.852 30.809 31.700 -0.066 0.000 0.875 88 P HA -0.042 nan 4.420 nan 0.000 0.265 88 P C -0.059 177.357 177.300 0.192 0.000 1.193 88 P CA 0.915 64.191 63.100 0.293 0.000 0.765 88 P CB 0.091 31.902 31.700 0.184 0.000 0.823 89 D N -1.209 119.326 120.400 0.225 0.000 3.006 89 D HA -0.118 4.522 4.640 -0.000 0.000 0.205 89 D C -0.403 175.964 176.300 0.112 0.000 1.075 89 D CA 0.949 55.030 54.000 0.136 0.000 1.000 89 D CB -1.917 38.932 40.800 0.082 0.000 1.097 89 D HN 0.349 nan 8.370 nan 0.000 0.426 90 T N 2.580 117.209 114.554 0.123 0.000 2.871 90 T HA 0.235 4.585 4.350 -0.000 0.000 0.296 90 T C -2.173 172.562 174.700 0.058 0.000 0.998 90 T CA -0.402 61.720 62.100 0.036 0.000 1.162 90 T CB 1.004 69.828 68.868 -0.072 0.000 0.947 90 T HN -0.053 nan 8.240 nan 0.000 0.536 91 P HA 0.115 nan 4.420 nan 0.000 0.265 91 P C 0.380 177.696 177.300 0.026 0.000 1.193 91 P CA 0.138 63.256 63.100 0.030 0.000 0.765 91 P CB 0.125 31.833 31.700 0.013 0.000 0.823 92 N N -0.434 118.290 118.700 0.040 0.000 2.828 92 N HA -0.204 4.536 4.740 -0.000 0.000 0.248 92 N C -0.426 175.109 175.510 0.043 0.000 1.044 92 N CA 0.425 53.498 53.050 0.039 0.000 0.851 92 N CB -1.205 37.292 38.487 0.017 0.000 1.136 92 N HN 0.518 nan 8.380 nan 0.000 0.572 93 A N 0.668 123.536 122.820 0.080 0.000 2.341 93 A HA 0.530 4.850 4.320 -0.000 0.000 0.326 93 A C 1.072 178.755 177.584 0.165 0.000 1.402 93 A CA -0.550 51.569 52.037 0.135 0.000 0.957 93 A CB 0.350 19.475 19.000 0.207 0.000 1.151 93 A HN 0.264 nan 8.150 nan 0.000 0.533 94 L N 1.570 122.819 121.223 0.042 0.000 2.044 94 L HA 0.177 4.517 4.340 -0.000 0.000 0.205 94 L C 1.220 178.005 176.870 -0.142 0.000 1.075 94 L CA 1.415 56.228 54.840 -0.045 0.000 0.747 94 L CB -0.259 41.730 42.059 -0.117 0.000 0.903 94 L HN 0.754 nan 8.230 nan 0.000 0.435 95 A N -1.064 121.645 122.820 -0.186 0.000 2.577 95 A HA 0.535 4.855 4.320 -0.000 0.000 0.297 95 A C -2.308 175.272 177.584 -0.007 0.000 1.060 95 A CA -0.457 51.404 52.037 -0.295 0.000 0.697 95 A CB 0.722 19.282 19.000 -0.732 0.000 1.281 95 A HN 0.259 nan 8.150 nan 0.000 0.402 96 W N 0.499 121.785 121.300 -0.023 0.000 3.296 96 W HA 0.693 5.353 4.660 -0.000 0.000 0.314 96 W C -0.050 176.568 176.519 0.165 0.000 1.238 96 W CA -0.240 57.151 57.345 0.075 0.000 1.193 96 W CB 0.319 29.791 29.460 0.020 0.000 1.383 96 W HN 1.025 nan 8.180 nan 0.000 0.545 97 T N 0.247 115.092 114.554 0.485 0.000 2.816 97 T HA 0.668 5.018 4.350 -0.000 0.000 0.282 97 T C 0.595 175.587 174.700 0.486 0.000 0.993 97 T CA -0.062 62.277 62.100 0.398 0.000 0.994 97 T CB 0.876 70.016 68.868 0.452 0.000 1.025 97 T HN 1.131 nan 8.240 nan 0.000 0.529 98 A N 1.548 124.585 122.820 0.362 0.000 2.366 98 A HA 0.515 4.835 4.320 -0.000 0.000 0.250 98 A C 0.430 178.218 177.584 0.340 0.000 1.099 98 A CA -0.663 51.575 52.037 0.335 0.000 0.794 98 A CB -0.358 18.778 19.000 0.226 0.000 1.056 98 A HN 0.927 nan 8.150 nan 0.000 0.499 99 M N 1.098 120.869 119.600 0.286 0.000 2.184 99 M HA 0.392 4.872 4.480 -0.000 0.000 0.351 99 M C -1.067 175.361 176.300 0.213 0.000 1.395 99 M CA 0.302 55.771 55.300 0.283 0.000 1.117 99 M CB -0.620 32.147 32.600 0.279 0.000 1.708 99 M HN 0.417 nan 8.290 nan 0.000 0.468 100 L N 5.347 126.696 121.223 0.209 0.000 2.307 100 L HA 0.503 4.842 4.340 -0.000 0.000 0.284 100 L C 0.218 177.101 176.870 0.021 0.000 1.023 100 L CA -0.982 53.921 54.840 0.105 0.000 0.810 100 L CB 1.228 43.328 42.059 0.069 0.000 1.231 100 L HN 0.623 nan 8.230 nan 0.000 0.423 101 N N 1.332 120.029 118.700 -0.004 0.000 2.444 101 N HA 0.261 5.000 4.740 -0.000 0.000 0.255 101 N C 0.042 175.514 175.510 -0.064 0.000 1.255 101 N CA -0.285 52.736 53.050 -0.048 0.000 0.933 101 N CB 1.004 39.476 38.487 -0.025 0.000 1.143 101 N HN 0.723 nan 8.380 nan 0.000 0.453 102 A N -0.031 122.739 122.820 -0.084 0.000 2.546 102 A HA 0.406 4.726 4.320 -0.000 0.000 0.243 102 A C 1.360 178.914 177.584 -0.049 0.000 1.063 102 A CA 0.745 52.742 52.037 -0.068 0.000 0.757 102 A CB -0.802 18.159 19.000 -0.065 0.000 0.991 102 A HN 0.947 nan 8.150 nan 0.000 0.503 103 G N 1.656 110.425 108.800 -0.050 0.000 2.194 103 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.236 103 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.236 103 G C 0.053 174.926 174.900 -0.045 0.000 0.987 103 G CA 0.424 45.499 45.100 -0.041 0.000 0.635 103 G HN 0.838 nan 8.290 nan 0.000 0.520 104 E N 0.130 120.297 120.200 -0.056 0.000 2.232 104 E HA 0.714 5.064 4.350 -0.000 0.000 0.265 104 E C -0.578 175.973 176.600 -0.082 0.000 1.001 104 E CA -0.357 56.015 56.400 -0.047 0.000 0.870 104 E CB 1.623 31.311 29.700 -0.019 0.000 1.175 104 E HN 0.142 nan 8.360 nan 0.000 0.407 105 S N -0.427 115.244 115.700 -0.048 0.000 2.541 105 S HA 0.771 5.241 4.470 -0.000 0.000 0.280 105 S C -0.729 173.880 174.600 0.015 0.000 1.112 105 S CA -0.819 57.350 58.200 -0.052 0.000 0.925 105 S CB 2.019 65.196 63.200 -0.039 0.000 1.067 105 S HN 0.634 nan 8.310 nan 0.000 0.479 106 G N 0.765 109.603 108.800 0.064 0.000 2.704 106 G HA2 0.659 4.619 3.960 -0.000 0.000 0.293 106 G HA3 0.659 4.619 3.960 -0.000 0.000 0.293 106 G C -1.322 173.658 174.900 0.133 0.000 1.421 106 G CA -0.483 44.684 45.100 0.111 0.000 0.870 106 G HN 0.623 nan 8.290 nan 0.000 0.492 107 S N -1.618 114.140 115.700 0.097 0.000 2.709 107 S HA 0.851 5.321 4.470 -0.000 0.000 0.302 107 S C -1.141 173.506 174.600 0.077 0.000 1.127 107 S CA -0.774 57.467 58.200 0.068 0.000 0.905 107 S CB 2.028 65.243 63.200 0.025 0.000 1.151 107 S HN 1.295 nan 8.310 nan 0.000 0.510 108 V N 1.155 121.111 119.914 0.070 0.000 2.851 108 V HA 0.638 4.758 4.120 -0.000 0.000 0.307 108 V C -1.379 174.817 176.094 0.170 0.000 1.129 108 V CA -0.129 62.227 62.300 0.095 0.000 0.932 108 V CB 2.205 34.085 31.823 0.095 0.000 1.024 108 V HN 0.899 nan 8.190 nan 0.000 0.426 109 T N 7.920 122.556 114.554 0.136 0.000 2.770 109 T HA 0.806 5.156 4.350 -0.000 0.000 0.283 109 T C -0.952 173.855 174.700 0.178 0.000 0.988 109 T CA -0.083 62.077 62.100 0.100 0.000 0.957 109 T CB 0.605 69.475 68.868 0.004 0.000 0.930 109 T HN 0.812 nan 8.240 nan 0.000 0.443 110 F N 0.345 120.262 119.950 -0.056 0.000 2.686 110 F HA 0.678 5.205 4.527 -0.000 0.000 0.311 110 F C -0.813 174.959 175.800 -0.047 0.000 1.128 110 F CA -1.722 56.248 58.000 -0.050 0.000 0.946 110 F CB 1.371 40.352 39.000 -0.033 0.000 1.336 110 F HN 0.359 nan 8.300 nan 0.000 0.457 111 R N 1.910 122.419 120.500 0.015 0.000 2.234 111 R HA 0.444 4.784 4.340 -0.000 0.000 0.324 111 R C -0.333 175.986 176.300 0.033 0.000 1.054 111 R CA -0.139 55.915 56.100 -0.077 0.000 0.912 111 R CB 0.917 31.205 30.300 -0.019 0.000 1.030 111 R HN 0.989 nan 8.270 nan 0.000 0.455 112 T N 3.311 117.804 114.554 -0.103 0.000 2.903 112 T HA 0.195 4.545 4.350 -0.000 0.000 0.314 112 T C -1.952 172.748 174.700 -0.001 0.000 1.078 112 T CA -1.161 60.951 62.100 0.020 0.000 1.114 112 T CB 0.802 69.635 68.868 -0.059 0.000 0.987 112 T HN 0.468 nan 8.240 nan 0.000 0.548 113 P HA 0.392 nan 4.420 nan 0.000 0.289 113 P C -0.104 177.196 177.300 0.000 0.000 1.299 113 P CA -0.635 62.423 63.100 -0.070 0.000 0.766 113 P CB 0.417 31.964 31.700 -0.255 0.000 1.226 114 A N 0.293 123.166 122.820 0.088 0.000 2.455 114 A HA 0.290 4.610 4.320 -0.000 0.000 0.244 114 A C -1.996 175.694 177.584 0.177 0.000 1.099 114 A CA -0.743 51.362 52.037 0.113 0.000 0.786 114 A CB -2.017 17.054 19.000 0.117 0.000 1.051 114 A HN 0.421 nan 8.150 nan 0.000 0.508 115 P HA 0.415 nan 4.420 nan 0.000 0.267 115 P C 0.454 177.887 177.300 0.222 0.000 1.200 115 P CA 1.292 64.490 63.100 0.162 0.000 0.772 115 P CB 0.643 32.400 31.700 0.095 0.000 0.855 116 G N 0.335 109.288 108.800 0.255 0.000 2.343 116 G HA2 0.304 4.264 3.960 -0.000 0.000 0.289 116 G HA3 0.304 4.264 3.960 -0.000 0.000 0.289 116 G C -1.603 173.362 174.900 0.109 0.000 1.295 116 G CA -0.580 44.585 45.100 0.108 0.000 0.869 116 G HN 0.414 nan 8.290 nan 0.000 0.522 117 T N 0.451 114.876 114.554 -0.215 0.000 2.823 117 T HA 0.725 5.075 4.350 -0.000 0.000 0.279 117 T C -1.469 173.039 174.700 -0.321 0.000 0.998 117 T CA -0.047 62.002 62.100 -0.085 0.000 0.994 117 T CB 1.143 69.973 68.868 -0.063 0.000 0.960 117 T HN 0.451 nan 8.240 nan 0.000 0.448 118 Y N 0.941 121.262 120.300 0.036 0.000 2.492 118 Y HA 0.531 5.081 4.550 -0.000 0.000 0.346 118 Y C -0.331 175.561 175.900 -0.013 0.000 0.997 118 Y CA -1.220 56.888 58.100 0.014 0.000 1.025 118 Y CB 1.346 39.828 38.460 0.036 0.000 1.263 118 Y HN 0.409 nan 8.280 nan 0.000 0.454 119 L N 3.860 125.116 121.223 0.056 0.000 2.312 119 L HA 0.399 4.738 4.340 -0.000 0.000 0.281 119 L C -0.945 175.840 176.870 -0.142 0.000 1.070 119 L CA -0.964 53.822 54.840 -0.091 0.000 0.805 119 L CB 0.721 42.710 42.059 -0.118 0.000 1.174 119 L HN 0.686 nan 8.230 nan 0.000 0.434 120 Y N 2.774 122.936 120.300 -0.230 0.000 2.409 120 Y HA 0.828 5.378 4.550 -0.000 0.000 0.339 120 Y C -0.324 175.372 175.900 -0.340 0.000 1.033 120 Y CA -1.347 56.429 58.100 -0.541 0.000 1.094 120 Y CB 0.926 38.817 38.460 -0.949 0.000 1.210 120 Y HN 0.455 nan 8.280 nan 0.000 0.456 121 I N 0.102 120.553 120.570 -0.198 0.000 3.279 121 I HA 0.739 4.909 4.170 -0.000 0.000 0.315 121 I C -1.388 174.863 176.117 0.224 0.000 1.187 121 I CA -1.199 60.150 61.300 0.082 0.000 0.953 121 I CB 2.188 40.092 38.000 -0.160 0.000 1.279 121 I HN 0.838 nan 8.210 nan 0.000 0.465 122 C N 2.063 121.539 119.300 0.294 0.000 2.319 122 C HA 0.598 5.058 4.460 -0.000 0.000 0.335 122 C C 1.523 176.622 174.990 0.182 0.000 1.274 122 C CA 0.477 59.656 59.018 0.269 0.000 1.806 122 C CB 0.598 28.491 27.740 0.255 0.000 2.329 122 C HN 0.945 nan 8.230 nan 0.000 0.524 123 T N 2.183 116.809 114.554 0.121 0.000 3.122 123 T HA 0.169 4.519 4.350 -0.000 0.000 0.250 123 T C 0.201 174.907 174.700 0.011 0.000 1.067 123 T CA -0.205 61.915 62.100 0.034 0.000 0.966 123 T CB -0.391 68.445 68.868 -0.054 0.000 1.002 123 T HN 0.627 nan 8.240 nan 0.000 0.542 124 F N 3.965 123.853 119.950 -0.103 0.000 2.578 124 F HA 0.328 4.855 4.527 -0.000 0.000 0.376 124 F C -2.223 173.290 175.800 -0.479 0.000 1.085 124 F CA -2.535 55.260 58.000 -0.341 0.000 1.260 124 F CB 0.395 39.065 39.000 -0.549 0.000 1.095 124 F HN -0.013 nan 8.300 nan 0.000 0.573 125 P HA 0.054 nan 4.420 nan 0.000 0.259 125 P C 0.525 177.655 177.300 -0.282 0.000 1.155 125 P CA 1.741 64.390 63.100 -0.752 0.000 0.759 125 P CB 0.094 31.114 31.700 -1.133 0.000 0.753 126 G N 2.040 110.791 108.800 -0.082 0.000 2.234 126 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.260 126 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.260 126 G C 1.104 176.147 174.900 0.238 0.000 0.987 126 G CA 0.478 45.626 45.100 0.079 0.000 0.625 126 G HN 0.682 nan 8.290 nan 0.000 0.532 127 H N -1.774 117.355 119.070 0.098 0.000 2.363 127 H HA -0.024 4.532 4.556 -0.000 0.000 0.301 127 H C 2.241 177.632 175.328 0.106 0.000 1.074 127 H CA 1.228 57.349 56.048 0.123 0.000 1.354 127 H CB -0.011 29.876 29.762 0.207 0.000 1.397 127 H HN 0.461 nan 8.280 nan 0.000 0.516 128 Y N 2.189 122.573 120.300 0.140 0.000 2.070 128 Y HA -0.248 4.301 4.550 -0.000 0.000 0.280 128 Y C 2.302 178.220 175.900 0.029 0.000 1.148 128 Y CA 1.269 59.404 58.100 0.059 0.000 1.125 128 Y CB -0.825 37.650 38.460 0.026 0.000 0.975 128 Y HN 0.049 nan 8.280 nan 0.000 0.492 129 L N -0.015 121.076 121.223 -0.220 0.000 2.129 129 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 129 L C 2.567 179.319 176.870 -0.197 0.000 1.087 129 L CA 1.346 56.003 54.840 -0.305 0.000 0.757 129 L CB -1.109 40.866 42.059 -0.140 0.000 0.896 129 L HN 0.390 nan 8.230 nan 0.000 0.434 130 A N -0.530 122.239 122.820 -0.085 0.000 2.209 130 A HA 0.206 4.526 4.320 -0.000 0.000 0.212 130 A C 1.697 179.234 177.584 -0.078 0.000 1.158 130 A CA 0.945 52.943 52.037 -0.065 0.000 0.742 130 A CB -0.402 18.576 19.000 -0.037 0.000 0.790 130 A HN 0.583 nan 8.150 nan 0.000 0.472 131 G N -1.877 106.864 108.800 -0.099 0.000 2.134 131 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.209 131 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.209 131 G C 0.174 175.077 174.900 0.005 0.000 0.993 131 G CA 0.146 45.206 45.100 -0.068 0.000 0.669 131 G HN 0.547 nan 8.290 nan 0.000 0.519 132 M N 1.415 121.035 119.600 0.032 0.000 2.557 132 M HA 0.479 4.959 4.480 -0.000 0.000 0.328 132 M C 0.436 176.856 176.300 0.199 0.000 1.423 132 M CA 0.222 55.517 55.300 -0.008 0.000 1.418 132 M CB -0.293 32.224 32.600 -0.139 0.000 1.381 132 M HN 0.426 nan 8.290 nan 0.000 0.467 133 K N 2.690 123.255 120.400 0.276 0.000 2.615 133 K HA 0.912 5.232 4.320 -0.000 0.000 0.291 133 K C -1.271 175.325 176.600 -0.007 0.000 1.017 133 K CA -1.188 55.235 56.287 0.227 0.000 0.882 133 K CB 1.301 33.904 32.500 0.173 0.000 1.522 133 K HN 0.503 nan 8.250 nan 0.000 0.412 134 G N -0.035 108.403 108.800 -0.603 0.000 2.608 134 G HA2 0.534 4.494 3.960 -0.000 0.000 0.291 134 G HA3 0.534 4.494 3.960 -0.000 0.000 0.291 134 G C -1.678 172.660 174.900 -0.936 0.000 1.425 134 G CA -0.650 43.978 45.100 -0.787 0.000 0.787 134 G HN 0.438 nan 8.290 nan 0.000 0.484 135 T N 0.618 114.959 114.554 -0.354 0.000 2.792 135 T HA 0.502 4.852 4.350 -0.000 0.000 0.280 135 T C -0.823 174.023 174.700 0.243 0.000 0.990 135 T CA -0.262 61.799 62.100 -0.065 0.000 0.960 135 T CB 1.456 70.325 68.868 0.002 0.000 0.939 135 T HN 0.546 nan 8.240 nan 0.000 0.439 136 L N 3.964 125.389 121.223 0.336 0.000 2.272 136 L HA 0.559 4.898 4.340 -0.000 0.000 0.289 136 L C -0.186 176.859 176.870 0.292 0.000 1.032 136 L CA 0.141 55.203 54.840 0.370 0.000 0.810 136 L CB 1.094 43.396 42.059 0.405 0.000 1.205 136 L HN 0.542 nan 8.230 nan 0.000 0.422 137 T N 5.083 119.768 114.554 0.219 0.000 2.743 137 T HA 0.442 4.792 4.350 -0.000 0.000 0.292 137 T C -0.386 174.416 174.700 0.171 0.000 0.972 137 T CA -0.324 61.888 62.100 0.188 0.000 0.967 137 T CB 0.880 69.822 68.868 0.124 0.000 0.926 137 T HN 0.357 nan 8.240 nan 0.000 0.459 138 V N 5.348 125.389 119.914 0.212 0.000 2.348 138 V HA 0.356 4.476 4.120 -0.000 0.000 0.270 138 V C 1.112 177.278 176.094 0.120 0.000 1.037 138 V CA -0.834 61.555 62.300 0.149 0.000 0.872 138 V CB 0.649 32.557 31.823 0.142 0.000 1.002 138 V HN 1.052 nan 8.190 nan 0.000 0.464 139 T N 4.568 119.168 114.554 0.076 0.000 2.810 139 T HA 0.552 4.902 4.350 -0.000 0.000 0.277 139 T C -2.342 172.385 174.700 0.045 0.000 0.973 139 T CA -1.790 60.344 62.100 0.057 0.000 0.949 139 T CB 1.378 70.271 68.868 0.040 0.000 1.075 139 T HN 0.404 nan 8.240 nan 0.000 0.537 140 P HA 0.000 nan 4.420 nan 0.000 0.216 140 P CA 0.000 63.116 63.100 0.027 0.000 0.800 140 P CB 0.000 31.713 31.700 0.022 0.000 0.726