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 2gya_1_G DATA FIRST_RESID 2 DATA SEQUENCE KKVQAYVKLQ VAAGMANPSP PVGPALGQQG VNIMEFCKAF NAKTDSIEKG DATA SEQUENCE LPIPVVITVY ADRSFTFVTK TPPAAVLLKK AAGIKSGSGK PNKDKVGKIS DATA SEQUENCE RAQLQEIAQT KAADMTGADI EAMTRSIEGT ARSMGLVVE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.537 176.600 -0.105 0.000 0.988 2 K CA 0.000 56.226 56.287 -0.102 0.000 0.838 2 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 3 K N 1.882 122.224 120.400 -0.096 0.000 2.323 3 K HA 0.131 4.451 4.320 -0.000 0.000 0.197 3 K C 0.905 177.448 176.600 -0.096 0.000 1.043 3 K CA 0.965 57.204 56.287 -0.080 0.000 0.997 3 K CB 0.836 33.304 32.500 -0.054 0.000 0.807 3 K HN 0.289 nan 8.250 nan 0.000 0.497 4 V N 0.858 120.684 119.914 -0.146 0.000 2.405 4 V HA 0.292 4.412 4.120 -0.000 0.000 0.264 4 V C -0.442 175.505 176.094 -0.246 0.000 1.048 4 V CA -0.398 61.799 62.300 -0.173 0.000 0.966 4 V CB 0.187 31.880 31.823 -0.216 0.000 1.015 4 V HN 0.096 nan 8.190 nan 0.000 0.477 5 Q N 3.478 123.223 119.800 -0.092 0.000 2.320 5 Q HA 0.779 5.119 4.340 -0.000 0.000 0.272 5 Q C -0.745 175.327 176.000 0.120 0.000 1.023 5 Q CA -0.481 55.307 55.803 -0.025 0.000 0.855 5 Q CB 2.629 31.338 28.738 -0.049 0.000 1.367 5 Q HN 1.070 nan 8.270 nan 0.000 0.406 6 A N 1.793 124.733 122.820 0.200 0.000 2.386 6 A HA 0.933 5.253 4.320 -0.000 0.000 0.308 6 A C -1.822 175.977 177.584 0.357 0.000 1.128 6 A CA -0.532 51.664 52.037 0.265 0.000 0.789 6 A CB 1.138 20.235 19.000 0.163 0.000 1.325 6 A HN 0.681 nan 8.150 nan 0.000 0.437 7 Y N -2.134 118.179 120.300 0.023 0.000 2.348 7 Y HA 0.669 5.219 4.550 -0.000 0.000 0.321 7 Y C -1.219 174.687 175.900 0.009 0.000 1.163 7 Y CA -1.576 56.533 58.100 0.016 0.000 1.070 7 Y CB 0.748 39.216 38.460 0.013 0.000 1.250 7 Y HN 1.357 nan 8.280 nan 0.000 0.425 8 V N 3.275 123.177 119.914 -0.019 0.000 2.848 8 V HA 0.675 4.795 4.120 -0.000 0.000 0.252 8 V C -2.092 173.989 176.094 -0.023 0.000 1.760 8 V CA -0.524 61.730 62.300 -0.077 0.000 0.901 8 V CB 1.983 33.709 31.823 -0.162 0.000 1.324 8 V HN 1.105 nan 8.190 nan 0.000 0.464 9 K N 4.508 124.902 120.400 -0.011 0.000 2.639 9 K HA 0.831 5.151 4.320 -0.000 0.000 0.279 9 K C -2.267 174.333 176.600 0.000 0.000 0.976 9 K CA -0.315 55.974 56.287 0.002 0.000 0.861 9 K CB 1.691 34.205 32.500 0.024 0.000 1.436 9 K HN 0.691 nan 8.250 nan 0.000 0.400 10 L N 0.942 122.161 121.223 -0.007 0.000 2.192 10 L HA 0.536 4.876 4.340 -0.000 0.000 0.250 10 L C -0.687 176.176 176.870 -0.010 0.000 1.114 10 L CA -0.429 54.407 54.840 -0.006 0.000 1.065 10 L CB 1.139 43.190 42.059 -0.012 0.000 1.609 10 L HN 0.707 nan 8.230 nan 0.000 0.495 11 Q N 0.737 120.534 119.800 -0.005 0.000 2.263 11 Q HA 0.410 4.750 4.340 -0.000 0.000 0.270 11 Q C -0.875 175.114 176.000 -0.018 0.000 1.104 11 Q CA 0.036 55.839 55.803 0.001 0.000 0.909 11 Q CB 0.473 29.219 28.738 0.012 0.000 1.214 11 Q HN 0.365 nan 8.270 nan 0.000 0.400 12 V N -0.227 119.662 119.914 -0.041 0.000 2.417 12 V HA 0.811 4.931 4.120 -0.000 0.000 0.291 12 V C 0.102 176.232 176.094 0.060 0.000 1.024 12 V CA -1.411 60.834 62.300 -0.090 0.000 0.861 12 V CB 1.393 32.983 31.823 -0.387 0.000 0.985 12 V HN 0.751 nan 8.190 nan 0.000 0.436 13 A N 4.188 127.067 122.820 0.099 0.000 2.545 13 A HA 0.543 4.863 4.320 -0.000 0.000 0.253 13 A C 1.127 178.915 177.584 0.341 0.000 1.074 13 A CA 0.415 52.548 52.037 0.161 0.000 0.760 13 A CB -0.392 18.670 19.000 0.104 0.000 1.005 13 A HN 2.254 nan 8.150 nan 0.000 0.506 14 A N 2.885 125.858 122.820 0.256 0.000 2.517 14 A HA 0.446 4.765 4.320 -0.000 0.000 0.284 14 A C 1.602 179.168 177.584 -0.030 0.000 1.195 14 A CA 0.962 53.069 52.037 0.116 0.000 0.873 14 A CB -1.151 17.846 19.000 -0.005 0.000 1.055 14 A HN 2.610 nan 8.150 nan 0.000 0.538 15 G N 1.628 110.363 108.800 -0.110 0.000 2.617 15 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.197 15 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.197 15 G C 0.202 175.174 174.900 0.121 0.000 1.017 15 G CA -0.026 45.022 45.100 -0.087 0.000 0.713 15 G HN 0.608 nan 8.290 nan 0.000 0.481 16 M N 1.166 120.925 119.600 0.265 0.000 2.318 16 M HA 0.689 5.169 4.480 -0.000 0.000 0.347 16 M C 0.826 177.288 176.300 0.270 0.000 1.175 16 M CA 0.439 55.864 55.300 0.208 0.000 1.075 16 M CB 1.873 34.547 32.600 0.123 0.000 1.614 16 M HN 0.543 nan 8.290 nan 0.000 0.456 17 A N 2.154 125.074 122.820 0.167 0.000 1.632 17 A HA 0.297 4.617 4.320 -0.000 0.000 0.140 17 A C 0.121 177.754 177.584 0.081 0.000 1.521 17 A CA -0.205 51.906 52.037 0.123 0.000 1.881 17 A CB -0.037 19.081 19.000 0.197 0.000 1.797 17 A HN 0.675 nan 8.150 nan 0.000 1.234 18 N N 0.892 119.641 118.700 0.082 0.000 2.347 18 N HA 0.481 5.221 4.740 -0.000 0.000 0.253 18 N C -1.906 173.628 175.510 0.040 0.000 1.274 18 N CA -0.890 52.192 53.050 0.052 0.000 0.941 18 N CB 0.528 39.045 38.487 0.049 0.000 1.200 18 N HN 0.403 nan 8.380 nan 0.000 0.514 19 P HA 0.123 nan 4.420 nan 0.000 0.337 19 P C 0.271 177.577 177.300 0.009 0.000 1.340 19 P CA -0.048 63.062 63.100 0.017 0.000 0.764 19 P CB -0.025 31.682 31.700 0.011 0.000 1.718 20 S N 0.227 115.926 115.700 -0.001 0.000 2.365 20 S HA -0.038 4.432 4.470 -0.000 0.000 0.221 20 S C -1.417 173.176 174.600 -0.011 0.000 1.037 20 S CA 0.784 58.977 58.200 -0.012 0.000 1.060 20 S CB -2.769 60.422 63.200 -0.016 0.000 0.974 20 S HN 0.496 nan 8.310 nan 0.000 0.427 21 P HA 0.285 nan 4.420 nan 0.000 0.285 21 P C -2.237 175.062 177.300 -0.001 0.000 1.259 21 P CA -1.621 61.475 63.100 -0.008 0.000 0.794 21 P CB 1.512 33.207 31.700 -0.007 0.000 0.940 22 P HA 0.043 nan 4.420 nan 0.000 0.245 22 P C 0.184 177.474 177.300 -0.016 0.000 1.203 22 P CA 0.445 63.539 63.100 -0.010 0.000 0.792 22 P CB 0.568 32.263 31.700 -0.009 0.000 0.997 23 V N 0.776 120.683 119.914 -0.011 0.000 2.217 23 V HA 0.492 4.612 4.120 -0.000 0.000 0.264 23 V C 1.078 177.155 176.094 -0.028 0.000 1.107 23 V CA 0.157 62.447 62.300 -0.017 0.000 0.913 23 V CB 0.372 32.200 31.823 0.008 0.000 1.153 23 V HN 0.157 nan 8.190 nan 0.000 0.469 24 G N 4.001 112.774 108.800 -0.046 0.000 2.665 24 G HA2 0.269 4.228 3.960 -0.000 0.000 0.204 24 G HA3 0.269 4.228 3.960 -0.000 0.000 0.204 24 G C -1.584 173.268 174.900 -0.081 0.000 1.883 24 G CA -0.096 44.971 45.100 -0.056 0.000 0.734 24 G HN 0.454 nan 8.290 nan 0.000 0.811 25 P HA 0.091 nan 4.420 nan 0.000 0.222 25 P C 0.574 177.819 177.300 -0.091 0.000 1.142 25 P CA 1.275 64.330 63.100 -0.076 0.000 0.788 25 P CB -0.017 31.650 31.700 -0.055 0.000 0.767 26 A N -0.233 122.534 122.820 -0.089 0.000 2.450 26 A HA 0.226 4.546 4.320 -0.000 0.000 0.255 26 A C 0.503 178.000 177.584 -0.145 0.000 1.096 26 A CA -0.183 51.797 52.037 -0.095 0.000 0.778 26 A CB -0.765 18.191 19.000 -0.072 0.000 1.031 26 A HN 0.131 nan 8.150 nan 0.000 0.494 27 L N 1.350 122.481 121.223 -0.153 0.000 3.839 27 L HA -0.262 4.078 4.340 -0.000 0.000 0.416 27 L C 1.339 178.024 176.870 -0.308 0.000 1.195 27 L CA 1.658 56.364 54.840 -0.223 0.000 0.946 27 L CB -1.650 40.255 42.059 -0.256 0.000 1.891 27 L HN 1.005 nan 8.230 nan 0.000 0.963 28 G N -2.611 106.054 108.800 -0.226 0.000 2.801 28 G HA2 0.152 4.112 3.960 -0.000 0.000 0.213 28 G HA3 0.152 4.112 3.960 -0.000 0.000 0.213 28 G C 0.865 175.660 174.900 -0.174 0.000 1.052 28 G CA -0.025 44.942 45.100 -0.222 0.000 0.868 28 G HN 0.296 nan 8.290 nan 0.000 0.589 29 Q N 0.143 119.857 119.800 -0.145 0.000 2.155 29 Q HA 0.249 4.589 4.340 -0.000 0.000 0.220 29 Q C 0.994 176.929 176.000 -0.109 0.000 0.819 29 Q CA 0.042 55.777 55.803 -0.114 0.000 1.032 29 Q CB 1.236 29.926 28.738 -0.079 0.000 1.151 29 Q HN 0.538 nan 8.270 nan 0.000 0.487 30 Q N -1.204 118.510 119.800 -0.142 0.000 2.217 30 Q HA 0.295 4.635 4.340 -0.000 0.000 0.217 30 Q C 0.788 176.659 176.000 -0.216 0.000 0.844 30 Q CA 0.486 56.231 55.803 -0.097 0.000 0.957 30 Q CB 1.443 30.146 28.738 -0.059 0.000 1.127 30 Q HN 0.416 nan 8.270 nan 0.000 0.503 31 G N 0.634 109.173 108.800 -0.436 0.000 3.033 31 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.196 31 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.196 31 G C -0.230 174.281 174.900 -0.649 0.000 1.078 31 G CA -0.069 44.420 45.100 -1.018 0.000 0.805 31 G HN 0.199 nan 8.290 nan 0.000 0.472 32 V N 1.953 121.628 119.914 -0.399 0.000 2.686 32 V HA 0.676 4.796 4.120 -0.000 0.000 0.295 32 V C 0.264 176.172 176.094 -0.311 0.000 1.057 32 V CA -0.153 61.987 62.300 -0.266 0.000 1.012 32 V CB 1.449 33.114 31.823 -0.263 0.000 1.006 32 V HN 0.524 nan 8.190 nan 0.000 0.477 33 N N 4.024 122.577 118.700 -0.245 0.000 2.472 33 N HA 0.330 5.070 4.740 -0.000 0.000 0.289 33 N C -0.023 175.303 175.510 -0.307 0.000 1.156 33 N CA -0.940 51.979 53.050 -0.218 0.000 0.940 33 N CB 1.321 39.752 38.487 -0.094 0.000 1.200 33 N HN 0.682 nan 8.380 nan 0.000 0.511 34 I N 4.034 124.470 120.570 -0.222 0.000 3.862 34 I HA 0.001 4.171 4.170 -0.000 0.000 0.328 34 I C 0.981 177.090 176.117 -0.013 0.000 1.474 34 I CA 0.154 61.363 61.300 -0.153 0.000 1.215 34 I CB -0.532 37.395 38.000 -0.122 0.000 1.183 34 I HN 0.755 nan 8.210 nan 0.000 0.413 35 M N 0.219 119.815 119.600 -0.006 0.000 2.224 35 M HA 0.051 4.531 4.480 -0.000 0.000 0.253 35 M C 0.997 177.349 176.300 0.087 0.000 1.115 35 M CA 1.470 56.794 55.300 0.040 0.000 1.168 35 M CB -0.026 32.597 32.600 0.038 0.000 1.288 35 M HN 0.038 nan 8.290 nan 0.000 0.446 36 E N -0.407 119.863 120.200 0.117 0.000 4.034 36 E HA 0.097 4.447 4.350 -0.000 0.000 0.297 36 E C 0.462 177.174 176.600 0.187 0.000 1.372 36 E CA 0.171 56.681 56.400 0.183 0.000 1.555 36 E CB -0.044 29.833 29.700 0.295 0.000 1.488 36 E HN 0.426 nan 8.360 nan 0.000 0.782 37 F N -1.230 118.666 119.950 -0.089 0.000 2.666 37 F HA -0.384 4.143 4.527 -0.000 0.000 0.458 37 F C 1.244 177.075 175.800 0.051 0.000 0.561 37 F CA 1.439 59.253 58.000 -0.311 0.000 1.129 37 F CB -1.540 36.868 39.000 -0.986 0.000 1.751 37 F HN 0.403 nan 8.300 nan 0.000 0.275 38 C N 0.961 120.370 119.300 0.182 0.000 2.602 38 C HA 0.182 4.642 4.460 -0.000 0.000 0.282 38 C C 2.406 177.452 174.990 0.092 0.000 1.313 38 C CA 1.255 60.374 59.018 0.168 0.000 1.699 38 C CB -0.754 27.089 27.740 0.173 0.000 2.124 38 C HN 0.490 nan 8.230 nan 0.000 0.509 39 K N 1.232 121.666 120.400 0.058 0.000 2.522 39 K HA 0.321 4.641 4.320 -0.000 0.000 0.194 39 K C 0.681 177.253 176.600 -0.047 0.000 1.026 39 K CA 0.919 57.203 56.287 -0.004 0.000 1.119 39 K CB -0.503 32.010 32.500 0.021 0.000 0.856 39 K HN 0.524 nan 8.250 nan 0.000 0.513 40 A N -0.305 122.472 122.820 -0.071 0.000 2.594 40 A HA 0.303 4.623 4.320 -0.000 0.000 0.287 40 A C 0.621 177.779 177.584 -0.710 0.000 1.227 40 A CA -0.433 51.492 52.037 -0.188 0.000 0.952 40 A CB -0.392 18.724 19.000 0.192 0.000 1.161 40 A HN 0.427 nan 8.150 nan 0.000 0.524 41 F N 0.009 119.584 119.950 -0.625 0.000 2.360 41 F HA 0.160 4.687 4.527 -0.000 0.000 0.295 41 F C 0.124 175.729 175.800 -0.326 0.000 0.844 41 F CA 0.672 58.286 58.000 -0.644 0.000 1.072 41 F CB -0.083 38.605 39.000 -0.522 0.000 1.005 41 F HN 0.158 nan 8.300 nan 0.000 0.727 42 N N 1.496 119.686 118.700 -0.851 0.000 2.597 42 N HA 0.490 5.230 4.740 -0.000 0.000 0.269 42 N C 0.083 175.354 175.510 -0.398 0.000 1.204 42 N CA 0.595 53.162 53.050 -0.805 0.000 0.947 42 N CB 0.660 38.799 38.487 -0.580 0.000 1.258 42 N HN 0.393 nan 8.380 nan 0.000 0.508 43 A N -0.938 121.678 122.820 -0.341 0.000 2.631 43 A HA 0.296 4.616 4.320 -0.000 0.000 0.258 43 A C 1.105 178.576 177.584 -0.188 0.000 1.027 43 A CA -0.321 51.590 52.037 -0.209 0.000 1.015 43 A CB 0.238 19.149 19.000 -0.149 0.000 1.206 43 A HN 0.168 nan 8.150 nan 0.000 0.556 44 K N -0.278 119.981 120.400 -0.234 0.000 2.603 44 K HA 0.083 4.403 4.320 -0.000 0.000 0.205 44 K C 0.753 177.259 176.600 -0.156 0.000 1.500 44 K CA 1.584 57.768 56.287 -0.171 0.000 1.059 44 K CB 0.421 32.808 32.500 -0.188 0.000 1.416 44 K HN 0.237 nan 8.250 nan 0.000 0.562 45 T N -0.258 114.157 114.554 -0.232 0.000 3.285 45 T HA 0.323 4.673 4.350 -0.000 0.000 0.232 45 T C -0.672 173.911 174.700 -0.195 0.000 0.973 45 T CA -0.581 61.403 62.100 -0.194 0.000 1.023 45 T CB -0.317 68.401 68.868 -0.250 0.000 1.158 45 T HN 0.069 nan 8.240 nan 0.000 0.590 46 D N 0.968 121.279 120.400 -0.147 0.000 2.473 46 D HA 0.466 5.106 4.640 -0.000 0.000 0.253 46 D C 0.437 176.689 176.300 -0.079 0.000 1.233 46 D CA 0.030 53.958 54.000 -0.121 0.000 0.908 46 D CB 0.769 41.492 40.800 -0.128 0.000 1.170 46 D HN 0.275 nan 8.370 nan 0.000 0.558 47 S N 2.134 117.796 115.700 -0.064 0.000 4.175 47 S HA -0.084 4.386 4.470 -0.000 0.000 0.111 47 S C 0.190 174.769 174.600 -0.035 0.000 0.994 47 S CA -0.005 58.169 58.200 -0.044 0.000 0.926 47 S CB -1.939 61.238 63.200 -0.039 0.000 0.707 47 S HN 0.518 nan 8.310 nan 0.000 0.764 48 I N -0.313 120.234 120.570 -0.039 0.000 4.512 48 I HA 0.811 4.981 4.170 -0.000 0.000 0.215 48 I C -0.322 175.780 176.117 -0.024 0.000 1.360 48 I CA -0.815 60.469 61.300 -0.027 0.000 1.370 48 I CB -0.405 37.581 38.000 -0.023 0.000 1.496 48 I HN 0.057 nan 8.210 nan 0.000 0.536 49 E N 1.225 121.415 120.200 -0.016 0.000 2.115 49 E HA 0.146 4.496 4.350 -0.000 0.000 0.282 49 E C 0.535 177.127 176.600 -0.013 0.000 0.987 49 E CA -0.306 56.087 56.400 -0.011 0.000 0.797 49 E CB 1.589 31.287 29.700 -0.002 0.000 1.086 49 E HN 0.522 nan 8.360 nan 0.000 0.397 50 K N 1.781 122.170 120.400 -0.019 0.000 2.218 50 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 50 K C 1.022 177.621 176.600 -0.001 0.000 1.046 50 K CA 1.446 57.721 56.287 -0.021 0.000 0.933 50 K CB -0.089 32.397 32.500 -0.023 0.000 0.728 50 K HN 0.354 nan 8.250 nan 0.000 0.454 51 G N 1.373 110.176 108.800 0.004 0.000 3.964 51 G HA2 0.414 4.374 3.960 -0.000 0.000 0.289 51 G HA3 0.414 4.374 3.960 -0.000 0.000 0.289 51 G C -1.090 173.821 174.900 0.019 0.000 1.176 51 G CA -0.463 44.645 45.100 0.014 0.000 1.553 51 G HN 0.196 nan 8.290 nan 0.000 0.588 52 L N 2.274 123.514 121.223 0.028 0.000 2.529 52 L HA 0.443 4.783 4.340 -0.000 0.000 0.260 52 L C -2.688 174.215 176.870 0.054 0.000 0.997 52 L CA -1.924 52.936 54.840 0.034 0.000 0.885 52 L CB 2.423 44.497 42.059 0.026 0.000 1.185 52 L HN 0.000 nan 8.230 nan 0.000 0.442 53 P HA 0.131 nan 4.420 nan 0.000 0.238 53 P C 0.101 177.434 177.300 0.055 0.000 1.729 53 P CA -0.004 63.129 63.100 0.056 0.000 1.055 53 P CB -0.284 31.438 31.700 0.037 0.000 1.980 54 I N 4.111 124.726 120.570 0.075 0.000 2.416 54 I HA 0.209 4.379 4.170 -0.000 0.000 0.288 54 I C -2.279 173.881 176.117 0.071 0.000 1.051 54 I CA -3.120 58.222 61.300 0.071 0.000 1.375 54 I CB 1.394 39.442 38.000 0.080 0.000 1.407 54 I HN 0.047 nan 8.210 nan 0.000 0.516 55 P HA 0.099 nan 4.420 nan 0.000 0.274 55 P C -0.486 176.850 177.300 0.060 0.000 1.470 55 P CA -0.231 62.894 63.100 0.041 0.000 1.001 55 P CB 0.504 32.222 31.700 0.030 0.000 1.332 56 V N 2.972 122.931 119.914 0.076 0.000 2.488 56 V HA 0.200 4.320 4.120 -0.000 0.000 0.277 56 V C 0.543 176.693 176.094 0.093 0.000 1.046 56 V CA -0.757 61.615 62.300 0.120 0.000 0.986 56 V CB 1.189 33.141 31.823 0.216 0.000 0.989 56 V HN 0.266 nan 8.190 nan 0.000 0.475 57 V N 7.493 127.462 119.914 0.090 0.000 2.508 57 V HA 0.469 4.589 4.120 -0.000 0.000 0.281 57 V C -0.029 176.097 176.094 0.054 0.000 1.041 57 V CA 0.214 62.556 62.300 0.070 0.000 1.016 57 V CB 0.232 32.097 31.823 0.071 0.000 0.984 57 V HN 0.822 nan 8.190 nan 0.000 0.478 58 I N 6.296 126.883 120.570 0.028 0.000 2.499 58 I HA 0.304 4.474 4.170 -0.000 0.000 0.288 58 I C 0.541 176.684 176.117 0.043 0.000 1.048 58 I CA -0.341 60.947 61.300 -0.021 0.000 1.062 58 I CB 2.066 40.005 38.000 -0.102 0.000 1.238 58 I HN 0.659 nan 8.210 nan 0.000 0.426 59 T N 3.513 118.102 114.554 0.058 0.000 4.893 59 T HA 0.362 4.712 4.350 -0.000 0.000 0.358 59 T C 0.719 175.489 174.700 0.117 0.000 1.100 59 T CA 0.401 62.564 62.100 0.105 0.000 0.912 59 T CB 0.831 69.749 68.868 0.083 0.000 1.794 59 T HN 0.352 nan 8.240 nan 0.000 0.457 60 V N -1.301 118.705 119.914 0.153 0.000 5.291 60 V HA 0.412 4.532 4.120 -0.000 0.000 0.121 60 V C -0.715 175.571 176.094 0.320 0.000 1.045 60 V CA 0.408 62.832 62.300 0.207 0.000 1.244 60 V CB 0.275 32.248 31.823 0.249 0.000 1.865 60 V HN 0.922 nan 8.190 nan 0.000 0.566 61 Y N -1.671 118.654 120.300 0.042 0.000 2.871 61 Y HA 0.867 5.417 4.550 -0.000 0.000 0.331 61 Y C -0.359 175.552 175.900 0.018 0.000 1.378 61 Y CA -0.752 57.368 58.100 0.033 0.000 1.079 61 Y CB 0.938 39.422 38.460 0.039 0.000 1.441 61 Y HN 0.329 nan 8.280 nan 0.000 0.446 62 A N -0.476 122.166 122.820 -0.297 0.000 2.692 62 A HA 0.355 4.675 4.320 -0.000 0.000 0.175 62 A C -0.283 177.191 177.584 -0.184 0.000 1.537 62 A CA 0.753 52.560 52.037 -0.383 0.000 1.134 62 A CB -0.292 18.605 19.000 -0.171 0.000 1.419 62 A HN 0.714 nan 8.150 nan 0.000 0.514 63 D N -0.785 119.658 120.400 0.072 0.000 3.106 63 D HA 0.336 4.976 4.640 -0.000 0.000 0.216 63 D C 1.446 177.984 176.300 0.395 0.000 1.540 63 D CA 0.641 54.744 54.000 0.172 0.000 1.389 63 D CB 0.206 41.063 40.800 0.096 0.000 1.080 63 D HN 0.229 nan 8.370 nan 0.000 0.270 64 R N -0.326 120.373 120.500 0.332 0.000 2.707 64 R HA 0.202 4.542 4.340 -0.000 0.000 0.101 64 R C 1.034 177.426 176.300 0.154 0.000 0.851 64 R CA 0.406 56.612 56.100 0.177 0.000 2.367 64 R CB -0.016 30.340 30.300 0.094 0.000 1.548 64 R HN 0.196 nan 8.270 nan 0.000 0.505 65 S N 1.556 117.352 115.700 0.160 0.000 2.850 65 S HA 0.173 4.643 4.470 -0.000 0.000 0.252 65 S C 0.361 175.125 174.600 0.273 0.000 1.410 65 S CA 0.076 58.343 58.200 0.112 0.000 1.006 65 S CB -0.083 63.032 63.200 -0.140 0.000 0.912 65 S HN 0.248 nan 8.310 nan 0.000 0.533 66 F N -3.282 116.734 119.950 0.109 0.000 3.578 66 F HA 0.860 5.387 4.527 -0.000 0.000 0.328 66 F C -0.481 175.350 175.800 0.051 0.000 1.214 66 F CA -1.010 57.034 58.000 0.074 0.000 0.929 66 F CB 0.766 39.824 39.000 0.098 0.000 1.612 66 F HN 0.654 nan 8.300 nan 0.000 0.524 67 T N -0.431 114.234 114.554 0.185 0.000 2.769 67 T HA 0.646 4.996 4.350 -0.000 0.000 0.306 67 T C -2.189 172.462 174.700 -0.082 0.000 1.400 67 T CA -0.623 61.519 62.100 0.070 0.000 1.007 67 T CB 2.145 71.043 68.868 0.049 0.000 1.392 67 T HN 0.518 nan 8.240 nan 0.000 0.500 68 F N 0.334 120.388 119.950 0.174 0.000 2.628 68 F HA 0.691 5.218 4.527 -0.000 0.000 0.309 68 F C -1.053 174.801 175.800 0.088 0.000 1.108 68 F CA -0.710 57.372 58.000 0.136 0.000 0.971 68 F CB 2.203 41.285 39.000 0.136 0.000 1.279 68 F HN 0.310 nan 8.300 nan 0.000 0.441 69 V N 1.817 121.920 119.914 0.314 0.000 2.674 69 V HA 0.182 4.302 4.120 -0.000 0.000 0.279 69 V C -0.582 175.614 176.094 0.170 0.000 1.051 69 V CA -0.760 61.652 62.300 0.188 0.000 0.912 69 V CB 1.820 33.717 31.823 0.123 0.000 1.044 69 V HN 0.781 nan 8.190 nan 0.000 0.464 70 T N 4.490 119.131 114.554 0.145 0.000 2.782 70 T HA 0.376 4.726 4.350 -0.000 0.000 0.298 70 T C 0.273 175.022 174.700 0.081 0.000 0.944 70 T CA 0.043 62.214 62.100 0.118 0.000 1.001 70 T CB 0.241 69.164 68.868 0.092 0.000 0.932 70 T HN 0.570 nan 8.240 nan 0.000 0.524 71 K N 2.919 123.365 120.400 0.077 0.000 2.948 71 K HA 0.490 4.810 4.320 -0.000 0.000 0.323 71 K C 0.371 176.999 176.600 0.048 0.000 1.015 71 K CA -0.139 56.182 56.287 0.057 0.000 1.117 71 K CB 0.279 32.811 32.500 0.054 0.000 1.264 71 K HN 0.689 nan 8.250 nan 0.000 0.486 72 T N -0.582 113.996 114.554 0.039 0.000 2.886 72 T HA 0.532 4.882 4.350 -0.000 0.000 0.292 72 T C -2.765 171.954 174.700 0.030 0.000 1.012 72 T CA -2.075 60.045 62.100 0.032 0.000 0.982 72 T CB 1.326 70.210 68.868 0.026 0.000 1.018 72 T HN 0.379 nan 8.240 nan 0.000 0.451 73 P HA -0.107 nan 4.420 nan 0.000 0.255 73 P C -2.117 175.195 177.300 0.020 0.000 1.083 73 P CA -0.160 62.953 63.100 0.022 0.000 0.755 73 P CB -0.387 31.328 31.700 0.025 0.000 0.656 74 P HA 0.271 nan 4.420 nan 0.000 0.262 74 P C -0.626 176.682 177.300 0.014 0.000 1.182 74 P CA 0.611 63.719 63.100 0.014 0.000 0.761 74 P CB 0.434 32.140 31.700 0.011 0.000 0.795 75 A N 2.156 124.984 122.820 0.014 0.000 1.908 75 A HA 0.467 4.787 4.320 -0.000 0.000 0.543 75 A C 0.409 178.001 177.584 0.014 0.000 0.147 75 A CA 0.355 52.400 52.037 0.013 0.000 0.244 75 A CB -1.114 17.894 19.000 0.014 0.000 3.093 75 A HN 1.188 nan 8.150 nan 0.000 0.473 76 A N -0.106 122.721 122.820 0.012 0.000 1.961 76 A HA 0.227 4.547 4.320 -0.000 0.000 0.208 76 A C 1.578 179.169 177.584 0.012 0.000 0.616 76 A CA 1.335 53.380 52.037 0.012 0.000 1.330 76 A CB -2.977 16.032 19.000 0.014 0.000 1.360 76 A HN 2.652 nan 8.150 nan 0.000 0.699 77 V N -1.972 117.949 119.914 0.013 0.000 3.214 77 V HA 0.667 4.787 4.120 -0.000 0.000 0.306 77 V C 1.719 177.819 176.094 0.010 0.000 1.078 77 V CA -0.099 62.208 62.300 0.012 0.000 1.077 77 V CB 1.127 32.958 31.823 0.013 0.000 1.121 77 V HN 1.641 nan 8.190 nan 0.000 0.468 78 L N -1.016 120.212 121.223 0.008 0.000 5.279 78 L HA -0.212 4.128 4.340 -0.000 0.000 0.428 78 L C 1.271 178.145 176.870 0.006 0.000 0.974 78 L CA 1.257 56.101 54.840 0.007 0.000 1.338 78 L CB -1.565 40.498 42.059 0.007 0.000 1.740 78 L HN 0.765 nan 8.230 nan 0.000 0.657 79 L N -0.889 120.339 121.223 0.007 0.000 2.357 79 L HA 0.028 4.368 4.340 -0.000 0.000 0.211 79 L C 2.256 179.130 176.870 0.006 0.000 1.075 79 L CA 1.098 55.942 54.840 0.007 0.000 0.830 79 L CB -0.352 41.712 42.059 0.007 0.000 0.996 79 L HN 0.301 nan 8.230 nan 0.000 0.467 80 K N 0.270 120.674 120.400 0.007 0.000 2.242 80 K HA -0.014 4.306 4.320 -0.000 0.000 0.200 80 K C 1.255 177.858 176.600 0.006 0.000 1.050 80 K CA 0.307 56.598 56.287 0.006 0.000 0.981 80 K CB 0.159 32.663 32.500 0.007 0.000 0.795 80 K HN -0.096 nan 8.250 nan 0.000 0.477 81 K N 1.353 121.757 120.400 0.006 0.000 3.041 81 K HA 0.241 4.561 4.320 -0.000 0.000 0.243 81 K C 0.351 176.954 176.600 0.004 0.000 1.167 81 K CA -0.080 56.210 56.287 0.005 0.000 1.235 81 K CB -0.236 32.268 32.500 0.005 0.000 1.205 81 K HN 0.043 nan 8.250 nan 0.000 0.448 82 A N -0.759 122.064 122.820 0.004 0.000 2.548 82 A HA 0.573 4.893 4.320 -0.000 0.000 0.236 82 A C 0.592 178.178 177.584 0.003 0.000 1.246 82 A CA 0.234 52.274 52.037 0.004 0.000 0.993 82 A CB 0.627 19.629 19.000 0.004 0.000 1.209 82 A HN 0.262 nan 8.150 nan 0.000 0.570 83 A N -0.339 122.483 122.820 0.003 0.000 3.339 83 A HA 0.541 4.861 4.320 -0.000 0.000 0.219 83 A C 0.753 178.339 177.584 0.003 0.000 0.974 83 A CA 0.470 52.509 52.037 0.003 0.000 1.050 83 A CB -0.856 18.146 19.000 0.003 0.000 1.271 83 A HN 1.966 nan 8.150 nan 0.000 0.565 84 G N 0.150 108.952 108.800 0.003 0.000 3.168 84 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.268 84 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.268 84 G C 0.412 175.314 174.900 0.004 0.000 0.800 84 G CA 0.229 45.331 45.100 0.003 0.000 0.765 84 G HN 1.466 nan 8.290 nan 0.000 0.368 85 I N 1.364 121.937 120.570 0.004 0.000 2.703 85 I HA 0.200 4.370 4.170 -0.000 0.000 0.259 85 I C 2.208 178.328 176.117 0.005 0.000 1.151 85 I CA 1.487 62.790 61.300 0.005 0.000 1.470 85 I CB -0.186 37.817 38.000 0.006 0.000 1.112 85 I HN 0.578 nan 8.210 nan 0.000 0.437 86 K N 0.427 120.829 120.400 0.004 0.000 1.991 86 K HA 0.055 4.375 4.320 -0.000 0.000 0.207 86 K C 0.793 177.395 176.600 0.003 0.000 1.045 86 K CA 1.335 57.624 56.287 0.004 0.000 0.937 86 K CB -0.370 32.132 32.500 0.003 0.000 0.720 86 K HN 0.441 nan 8.250 nan 0.000 0.438 87 S N 0.801 116.503 115.700 0.003 0.000 2.404 87 S HA 0.505 4.975 4.470 -0.000 0.000 0.309 87 S C -0.029 174.572 174.600 0.003 0.000 1.076 87 S CA -0.927 57.275 58.200 0.003 0.000 1.095 87 S CB 1.440 64.641 63.200 0.002 0.000 0.972 87 S HN 0.280 nan 8.310 nan 0.000 0.484 88 G N 0.966 109.768 108.800 0.003 0.000 2.568 88 G HA2 0.587 4.547 3.960 -0.000 0.000 0.313 88 G HA3 0.587 4.547 3.960 -0.000 0.000 0.313 88 G C -0.862 174.040 174.900 0.002 0.000 1.227 88 G CA -0.933 44.168 45.100 0.003 0.000 0.979 88 G HN 0.716 nan 8.290 nan 0.000 0.486 89 S N -0.905 114.796 115.700 0.002 0.000 2.489 89 S HA 0.434 4.904 4.470 -0.000 0.000 0.277 89 S C 1.670 176.271 174.600 0.002 0.000 1.230 89 S CA 0.191 58.392 58.200 0.002 0.000 1.053 89 S CB 0.851 64.052 63.200 0.002 0.000 0.955 89 S HN 0.932 nan 8.310 nan 0.000 0.488 90 G N 4.315 113.116 108.800 0.001 0.000 2.442 90 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.219 90 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.219 90 G C 0.442 175.343 174.900 0.001 0.000 1.141 90 G CA 0.713 45.813 45.100 0.001 0.000 0.763 90 G HN 0.711 nan 8.290 nan 0.000 0.554 91 K N 1.026 121.427 120.400 0.001 0.000 2.540 91 K HA 0.324 4.644 4.320 -0.000 0.000 0.218 91 K C -3.269 173.331 176.600 0.001 0.000 1.017 91 K CA -2.333 53.955 56.287 0.001 0.000 1.029 91 K CB 2.170 34.670 32.500 0.001 0.000 1.348 91 K HN 0.063 nan 8.250 nan 0.000 0.508 92 P HA 0.037 nan 4.420 nan 0.000 0.271 92 P C -0.253 177.048 177.300 0.002 0.000 1.233 92 P CA 0.174 63.275 63.100 0.002 0.000 0.764 92 P CB 0.453 32.154 31.700 0.002 0.000 0.825 93 N N 1.652 120.353 118.700 0.001 0.000 2.706 93 N HA -0.141 4.599 4.740 -0.000 0.000 0.144 93 N C 0.606 176.117 175.510 0.001 0.000 1.584 93 N CA 0.503 53.554 53.050 0.001 0.000 2.733 93 N CB -1.778 36.709 38.487 0.001 0.000 1.351 93 N HN 0.153 nan 8.380 nan 0.000 0.992 94 K N 1.115 121.516 120.400 0.001 0.000 2.128 94 K HA 0.186 4.506 4.320 -0.000 0.000 0.202 94 K C -0.045 176.556 176.600 0.001 0.000 1.050 94 K CA 1.727 58.015 56.287 0.001 0.000 0.966 94 K CB 0.076 32.577 32.500 0.001 0.000 0.759 94 K HN 0.668 nan 8.250 nan 0.000 0.454 95 D N -1.055 119.346 120.400 0.001 0.000 2.732 95 D HA 0.159 4.799 4.640 -0.000 0.000 0.292 95 D C -0.636 175.665 176.300 0.001 0.000 1.135 95 D CA -0.684 53.317 54.000 0.001 0.000 1.071 95 D CB 1.019 41.819 40.800 0.001 0.000 1.457 95 D HN -0.060 nan 8.370 nan 0.000 0.547 96 K N -0.990 119.411 120.400 0.001 0.000 2.354 96 K HA 0.588 4.908 4.320 -0.000 0.000 0.238 96 K C -0.366 176.235 176.600 0.002 0.000 1.068 96 K CA -0.698 55.590 56.287 0.002 0.000 0.925 96 K CB 1.186 33.687 32.500 0.002 0.000 1.286 96 K HN 0.347 nan 8.250 nan 0.000 0.500 97 V N -2.037 117.878 119.914 0.002 0.000 3.155 97 V HA 0.290 4.410 4.120 -0.000 0.000 0.225 97 V C 0.739 176.834 176.094 0.002 0.000 1.462 97 V CA 0.586 62.888 62.300 0.002 0.000 1.270 97 V CB 0.721 32.546 31.823 0.002 0.000 1.112 97 V HN 0.967 nan 8.190 nan 0.000 0.479 98 G N 0.767 109.568 108.800 0.002 0.000 2.827 98 G HA2 0.684 4.644 3.960 -0.000 0.000 0.296 98 G HA3 0.684 4.644 3.960 -0.000 0.000 0.296 98 G C -1.925 172.976 174.900 0.002 0.000 1.362 98 G CA -0.309 44.793 45.100 0.002 0.000 0.809 98 G HN 0.356 nan 8.290 nan 0.000 0.522 99 K N -1.333 119.068 120.400 0.002 0.000 2.536 99 K HA 0.821 5.141 4.320 -0.000 0.000 0.269 99 K C -1.355 175.247 176.600 0.002 0.000 0.965 99 K CA -0.689 55.599 56.287 0.002 0.000 0.860 99 K CB 1.973 34.474 32.500 0.002 0.000 1.423 99 K HN 0.514 nan 8.250 nan 0.000 0.438 100 I N 0.413 120.984 120.570 0.002 0.000 2.722 100 I HA 0.350 4.520 4.170 -0.000 0.000 0.295 100 I C -0.548 175.571 176.117 0.002 0.000 1.161 100 I CA -1.064 60.238 61.300 0.003 0.000 1.032 100 I CB 2.460 40.462 38.000 0.003 0.000 1.244 100 I HN 0.799 nan 8.210 nan 0.000 0.421 101 S N 3.288 118.989 115.700 0.002 0.000 2.655 101 S HA 0.288 4.758 4.470 -0.000 0.000 0.265 101 S C 1.388 175.989 174.600 0.002 0.000 1.240 101 S CA -0.384 57.817 58.200 0.002 0.000 0.986 101 S CB 0.932 64.133 63.200 0.002 0.000 0.985 101 S HN 0.762 nan 8.310 nan 0.000 0.562 102 R N 1.109 121.611 120.500 0.002 0.000 2.115 102 R HA 0.026 4.366 4.340 -0.000 0.000 0.230 102 R C 2.079 178.380 176.300 0.003 0.000 1.111 102 R CA 1.466 57.568 56.100 0.002 0.000 0.976 102 R CB -0.988 29.313 30.300 0.002 0.000 0.870 102 R HN 0.505 nan 8.270 nan 0.000 0.445 103 A N 1.589 124.410 122.820 0.002 0.000 1.858 103 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 103 A C 1.693 179.279 177.584 0.003 0.000 1.190 103 A CA 1.217 53.255 52.037 0.003 0.000 0.617 103 A CB -0.306 18.695 19.000 0.002 0.000 0.827 103 A HN 0.305 nan 8.150 nan 0.000 0.443 104 Q N -0.559 119.243 119.800 0.003 0.000 2.307 104 Q HA 0.221 4.561 4.340 -0.000 0.000 0.216 104 Q C 1.015 177.017 176.000 0.004 0.000 0.931 104 Q CA 0.073 55.878 55.803 0.003 0.000 0.953 104 Q CB 0.380 29.119 28.738 0.003 0.000 1.006 104 Q HN 0.563 nan 8.270 nan 0.000 0.472 105 L N -1.235 119.990 121.223 0.003 0.000 2.653 105 L HA 0.142 4.482 4.340 -0.000 0.000 0.230 105 L C 0.859 177.731 176.870 0.004 0.000 1.055 105 L CA 1.170 56.012 54.840 0.004 0.000 0.880 105 L CB 0.277 42.338 42.059 0.003 0.000 1.195 105 L HN 0.242 nan 8.230 nan 0.000 0.492 106 Q N -0.563 119.240 119.800 0.004 0.000 2.392 106 Q HA -0.062 4.278 4.340 -0.000 0.000 0.203 106 Q C 1.478 177.481 176.000 0.004 0.000 0.917 106 Q CA 0.102 55.908 55.803 0.004 0.000 0.939 106 Q CB 0.719 29.459 28.738 0.004 0.000 1.063 106 Q HN 0.358 nan 8.270 nan 0.000 0.516 107 E N 1.986 122.189 120.200 0.004 0.000 2.008 107 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 107 E C 1.879 178.482 176.600 0.005 0.000 0.986 107 E CA 0.981 57.383 56.400 0.004 0.000 0.807 107 E CB 0.028 29.731 29.700 0.004 0.000 0.766 107 E HN 0.391 nan 8.360 nan 0.000 0.450 108 I N -0.240 120.333 120.570 0.005 0.000 3.083 108 I HA 0.086 4.256 4.170 -0.000 0.000 0.273 108 I C 0.962 177.083 176.117 0.007 0.000 1.297 108 I CA 0.478 61.782 61.300 0.006 0.000 1.452 108 I CB -1.863 36.141 38.000 0.006 0.000 1.078 108 I HN -0.093 nan 8.210 nan 0.000 0.484 109 A N 0.631 123.455 122.820 0.006 0.000 2.264 109 A HA 0.517 4.837 4.320 -0.000 0.000 0.304 109 A C 0.964 178.551 177.584 0.006 0.000 1.100 109 A CA -0.023 52.018 52.037 0.006 0.000 0.839 109 A CB 0.928 19.931 19.000 0.005 0.000 1.121 109 A HN 0.389 nan 8.150 nan 0.000 0.496 110 Q N -1.352 118.452 119.800 0.007 0.000 2.905 110 Q HA -0.190 4.150 4.340 -0.000 0.000 0.188 110 Q C 0.804 176.808 176.000 0.008 0.000 2.676 110 Q CA 2.632 58.439 55.803 0.007 0.000 0.553 110 Q CB -2.257 26.485 28.738 0.006 0.000 0.513 110 Q HN 0.895 nan 8.270 nan 0.000 0.638 111 T N 2.611 117.170 114.554 0.008 0.000 3.792 111 T HA 0.170 4.520 4.350 -0.000 0.000 0.233 111 T C 1.085 175.791 174.700 0.010 0.000 0.860 111 T CA 1.030 63.135 62.100 0.009 0.000 0.915 111 T CB -0.100 68.773 68.868 0.008 0.000 1.216 111 T HN 0.321 nan 8.240 nan 0.000 0.664 112 K N -1.353 119.054 120.400 0.010 0.000 1.999 112 K HA 0.169 4.489 4.320 -0.000 0.000 0.135 112 K C 1.190 177.797 176.600 0.011 0.000 1.975 112 K CA 0.477 56.771 56.287 0.012 0.000 0.980 112 K CB -1.063 31.444 32.500 0.012 0.000 2.013 112 K HN 0.143 nan 8.250 nan 0.000 0.408 113 A N 1.707 124.533 122.820 0.010 0.000 2.032 113 A HA 0.134 4.454 4.320 -0.000 0.000 0.221 113 A C 1.610 179.200 177.584 0.011 0.000 1.165 113 A CA 1.768 53.811 52.037 0.010 0.000 0.645 113 A CB -0.496 18.509 19.000 0.009 0.000 0.807 113 A HN 0.646 nan 8.150 nan 0.000 0.453 114 A N -1.020 121.807 122.820 0.012 0.000 3.091 114 A HA 0.495 4.815 4.320 -0.000 0.000 0.264 114 A C 0.390 177.983 177.584 0.016 0.000 1.673 114 A CA 0.359 52.404 52.037 0.014 0.000 1.362 114 A CB -0.243 18.766 19.000 0.014 0.000 1.137 114 A HN 0.399 nan 8.150 nan 0.000 0.617 115 D N -1.068 119.341 120.400 0.015 0.000 2.946 115 D HA -0.077 4.563 4.640 -0.000 0.000 0.680 115 D C 0.156 176.465 176.300 0.014 0.000 0.332 115 D CA -0.096 53.913 54.000 0.016 0.000 1.142 115 D CB -0.667 40.143 40.800 0.017 0.000 1.287 115 D HN 0.447 nan 8.370 nan 0.000 0.305 116 M N 2.676 122.283 119.600 0.012 0.000 2.243 116 M HA 0.295 4.775 4.480 -0.000 0.000 0.341 116 M C -0.310 175.996 176.300 0.010 0.000 1.130 116 M CA 0.791 56.098 55.300 0.011 0.000 1.162 116 M CB 0.401 33.007 32.600 0.010 0.000 1.497 116 M HN 0.173 nan 8.290 nan 0.000 0.456 117 T N 1.472 116.032 114.554 0.009 0.000 2.809 117 T HA 0.863 5.213 4.350 -0.000 0.000 0.284 117 T C -0.176 174.528 174.700 0.007 0.000 0.992 117 T CA -0.563 61.542 62.100 0.009 0.000 0.957 117 T CB 1.392 70.266 68.868 0.009 0.000 0.942 117 T HN 0.965 nan 8.240 nan 0.000 0.439 118 G N 0.747 109.551 108.800 0.007 0.000 2.405 118 G HA2 0.614 4.574 3.960 -0.000 0.000 0.303 118 G HA3 0.614 4.574 3.960 -0.000 0.000 0.303 118 G C -0.939 173.965 174.900 0.006 0.000 1.644 118 G CA -0.406 44.697 45.100 0.006 0.000 0.899 118 G HN 1.025 nan 8.290 nan 0.000 0.667 119 A N 1.380 124.203 122.820 0.005 0.000 2.279 119 A HA 0.852 5.172 4.320 -0.000 0.000 0.303 119 A C 0.261 177.847 177.584 0.004 0.000 1.108 119 A CA 0.319 52.359 52.037 0.005 0.000 0.830 119 A CB 0.300 19.302 19.000 0.004 0.000 1.106 119 A HN 1.424 nan 8.150 nan 0.000 0.493 120 D N -1.306 119.096 120.400 0.004 0.000 10.781 120 D HA -0.187 4.453 4.640 -0.000 0.000 0.338 120 D C 0.631 176.934 176.300 0.004 0.000 3.118 120 D CA 1.246 55.248 54.000 0.004 0.000 2.702 120 D CB -0.330 40.473 40.800 0.004 0.000 1.194 120 D HN 0.819 nan 8.370 nan 0.000 0.935 121 I N 0.255 120.828 120.570 0.004 0.000 2.546 121 I HA -0.157 4.013 4.170 -0.000 0.000 0.255 121 I C 2.136 178.256 176.117 0.004 0.000 1.163 121 I CA 1.381 62.683 61.300 0.004 0.000 1.457 121 I CB -0.512 37.490 38.000 0.004 0.000 1.092 121 I HN 0.447 nan 8.210 nan 0.000 0.434 122 E N 2.328 122.530 120.200 0.004 0.000 2.208 122 E HA -0.027 4.323 4.350 -0.000 0.000 0.193 122 E C 1.947 178.549 176.600 0.004 0.000 0.988 122 E CA 1.335 57.737 56.400 0.003 0.000 0.828 122 E CB -0.789 28.912 29.700 0.003 0.000 0.763 122 E HN 0.515 nan 8.360 nan 0.000 0.478 123 A N -0.263 122.559 122.820 0.004 0.000 2.123 123 A HA 0.200 4.520 4.320 -0.000 0.000 0.214 123 A C 1.969 179.556 177.584 0.004 0.000 1.152 123 A CA 0.953 52.992 52.037 0.004 0.000 0.728 123 A CB -0.233 18.769 19.000 0.004 0.000 0.814 123 A HN 0.249 nan 8.150 nan 0.000 0.464 124 M N -0.256 119.347 119.600 0.005 0.000 2.357 124 M HA -0.028 4.452 4.480 -0.000 0.000 0.266 124 M C 2.251 178.554 176.300 0.005 0.000 1.095 124 M CA 1.855 57.158 55.300 0.005 0.000 1.156 124 M CB -0.431 32.172 32.600 0.005 0.000 1.365 124 M HN 0.554 nan 8.290 nan 0.000 0.447 125 T N -0.357 114.200 114.554 0.004 0.000 2.929 125 T HA -0.109 4.241 4.350 -0.000 0.000 0.271 125 T C 1.092 175.794 174.700 0.004 0.000 1.085 125 T CA 0.577 62.680 62.100 0.004 0.000 1.125 125 T CB -0.576 68.295 68.868 0.004 0.000 0.874 125 T HN 0.446 nan 8.240 nan 0.000 0.494 126 R N -0.098 120.405 120.500 0.004 0.000 2.602 126 R HA 0.677 5.017 4.340 -0.000 0.000 0.237 126 R C 0.960 177.263 176.300 0.004 0.000 1.219 126 R CA -0.066 56.036 56.100 0.004 0.000 1.121 126 R CB 0.268 30.571 30.300 0.004 0.000 1.408 126 R HN 0.115 nan 8.270 nan 0.000 0.559 127 S N -1.041 114.661 115.700 0.004 0.000 1.703 127 S HA -0.226 4.244 4.470 -0.000 0.000 0.232 127 S C 0.994 175.597 174.600 0.005 0.000 0.865 127 S CA 1.261 59.464 58.200 0.005 0.000 1.462 127 S CB -1.334 61.869 63.200 0.005 0.000 1.879 127 S HN 0.729 nan 8.310 nan 0.000 0.532 128 I N 2.583 123.156 120.570 0.005 0.000 2.928 128 I HA 0.236 4.406 4.170 -0.000 0.000 0.266 128 I C 1.733 177.852 176.117 0.004 0.000 1.234 128 I CA 1.599 62.903 61.300 0.005 0.000 1.483 128 I CB -0.243 37.760 38.000 0.005 0.000 1.097 128 I HN 0.343 nan 8.210 nan 0.000 0.455 129 E N -0.079 120.123 120.200 0.004 0.000 2.474 129 E HA 0.181 4.531 4.350 -0.000 0.000 0.194 129 E C 1.947 178.549 176.600 0.003 0.000 1.041 129 E CA 0.687 57.089 56.400 0.004 0.000 0.874 129 E CB 0.237 29.939 29.700 0.003 0.000 0.914 129 E HN 0.559 nan 8.360 nan 0.000 0.498 130 G N 0.071 108.873 108.800 0.004 0.000 2.510 130 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.212 130 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.212 130 G C 1.467 176.369 174.900 0.004 0.000 1.151 130 G CA 0.383 45.485 45.100 0.003 0.000 0.817 130 G HN 0.141 nan 8.290 nan 0.000 0.534 131 T N 1.734 116.290 114.554 0.004 0.000 3.129 131 T HA 0.407 4.757 4.350 -0.000 0.000 0.251 131 T C 2.456 177.158 174.700 0.004 0.000 1.117 131 T CA 0.595 62.697 62.100 0.004 0.000 1.034 131 T CB 0.160 69.031 68.868 0.005 0.000 0.968 131 T HN 0.370 nan 8.240 nan 0.000 0.526 132 A N 2.534 125.356 122.820 0.004 0.000 1.941 132 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 132 A C 1.196 178.782 177.584 0.003 0.000 1.407 132 A CA 1.393 53.432 52.037 0.004 0.000 0.766 132 A CB -0.072 18.930 19.000 0.003 0.000 0.838 132 A HN 0.352 nan 8.150 nan 0.000 0.482 133 R N -1.932 118.570 120.500 0.003 0.000 2.515 133 R HA 0.425 4.765 4.340 -0.000 0.000 0.278 133 R C -0.831 175.471 176.300 0.003 0.000 1.107 133 R CA 0.523 56.625 56.100 0.003 0.000 0.945 133 R CB 1.461 31.763 30.300 0.003 0.000 1.219 133 R HN 0.714 nan 8.270 nan 0.000 0.434 134 S N 0.922 116.623 115.700 0.003 0.000 3.073 134 S HA 0.237 4.707 4.470 -0.000 0.000 0.252 134 S C 0.152 174.754 174.600 0.002 0.000 0.953 134 S CA -0.509 57.692 58.200 0.002 0.000 1.105 134 S CB 0.454 63.655 63.200 0.002 0.000 1.070 134 S HN 0.406 nan 8.310 nan 0.000 0.574 135 M N 2.116 121.718 119.600 0.003 0.000 2.769 135 M HA 0.410 4.890 4.480 -0.000 0.000 0.309 135 M C 0.658 176.959 176.300 0.003 0.000 1.427 135 M CA 0.959 56.261 55.300 0.003 0.000 0.657 135 M CB -0.182 32.420 32.600 0.003 0.000 1.947 135 M HN 0.650 nan 8.290 nan 0.000 0.396 136 G N 2.836 111.637 108.800 0.002 0.000 2.620 136 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.315 136 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.315 136 G C 0.073 174.975 174.900 0.002 0.000 1.179 136 G CA 0.360 45.462 45.100 0.002 0.000 0.971 136 G HN 1.199 nan 8.290 nan 0.000 0.544 137 L N -0.423 120.802 121.223 0.002 0.000 4.610 137 L HA 0.096 4.436 4.340 -0.000 0.000 0.572 137 L C 0.883 177.754 176.870 0.002 0.000 1.036 137 L CA 1.324 56.166 54.840 0.003 0.000 0.476 137 L CB -0.204 41.857 42.059 0.003 0.000 0.462 137 L HN 1.760 nan 8.230 nan 0.000 1.143 138 V N 6.333 126.249 119.914 0.002 0.000 2.785 138 V HA 0.237 4.357 4.120 -0.000 0.000 0.300 138 V C 1.258 177.353 176.094 0.002 0.000 1.062 138 V CA 0.194 62.495 62.300 0.002 0.000 1.029 138 V CB 1.850 33.674 31.823 0.002 0.000 1.024 138 V HN 0.790 nan 8.190 nan 0.000 0.477 139 V N 4.044 123.960 119.914 0.002 0.000 2.261 139 V HA -0.089 4.031 4.120 -0.000 0.000 0.246 139 V C 1.324 177.420 176.094 0.002 0.000 1.047 139 V CA 1.735 64.037 62.300 0.002 0.000 1.015 139 V CB -0.743 31.082 31.823 0.002 0.000 0.642 139 V HN 0.948 nan 8.190 nan 0.000 0.446 140 E N 0.000 120.201 120.200 0.002 0.000 2.725 140 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 140 E CA 0.000 56.401 56.400 0.002 0.000 0.976 140 E CB 0.000 29.701 29.700 0.002 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440