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 2vc4_1_A DATA FIRST_RESID 5 DATA SEQUENCE QYPIINFTTA GATVQSYTNF IRAVRGRLTT GADVRHEIPV LPNRVGLPIN DATA SEQUENCE QRFILVELSN HAELSVTLAL DVTNAYVVGY RAGNSAYFFH PDNQEDAEAI DATA SEQUENCE THLFTDVQNR YTFAFGGNYD RLEQLAGNLR ENIELGNGPL EEAISALYYY DATA SEQUENCE STGGTQLPTL ARSFIICIQM ISDAARFQYI EGEMRTRIRY NRRSAPDPSV DATA SEQUENCE ITLENSWGRL STAIQESNQG AFASPIQLQR RNGSKFSVYD VSILIPIIAL DATA SEQUENCE MVYRCAPPPS SQF 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.961 176.000 -0.065 0.000 1.003 5 Q CA 0.000 55.759 55.803 -0.073 0.000 1.022 5 Q CB 0.000 28.657 28.738 -0.134 0.000 1.108 6 Y N 2.498 122.833 120.300 0.057 0.000 2.550 6 Y HA 0.208 4.758 4.550 -0.000 0.000 0.343 6 Y C -1.883 174.060 175.900 0.072 0.000 1.245 6 Y CA -1.078 57.064 58.100 0.069 0.000 1.462 6 Y CB -0.185 38.329 38.460 0.089 0.000 1.340 6 Y HN 0.098 nan 8.280 nan 0.000 0.604 7 P HA 0.132 nan 4.420 nan 0.000 0.268 7 P C -0.808 176.596 177.300 0.174 0.000 1.205 7 P CA 0.322 63.522 63.100 0.167 0.000 0.771 7 P CB 0.443 32.224 31.700 0.136 0.000 0.858 8 I N 3.350 124.011 120.570 0.153 0.000 2.433 8 I HA 0.382 4.552 4.170 -0.000 0.000 0.292 8 I C -0.218 175.995 176.117 0.161 0.000 1.001 8 I CA -0.755 60.644 61.300 0.165 0.000 1.119 8 I CB 1.447 39.540 38.000 0.155 0.000 1.289 8 I HN 0.112 nan 8.210 nan 0.000 0.438 9 I N 5.428 126.117 120.570 0.198 0.000 2.433 9 I HA 0.326 4.496 4.170 -0.000 0.000 0.292 9 I C -0.458 175.821 176.117 0.269 0.000 1.001 9 I CA -0.250 61.194 61.300 0.239 0.000 1.119 9 I CB 1.476 39.647 38.000 0.285 0.000 1.289 9 I HN 0.465 nan 8.210 nan 0.000 0.438 10 N N 5.409 124.238 118.700 0.216 0.000 2.443 10 N HA 0.686 5.426 4.740 -0.000 0.000 0.295 10 N C -1.332 174.229 175.510 0.085 0.000 1.076 10 N CA -0.433 52.696 53.050 0.131 0.000 0.919 10 N CB 1.571 40.106 38.487 0.080 0.000 1.176 10 N HN 0.458 nan 8.380 nan 0.000 0.487 11 F N 0.615 120.391 119.950 -0.290 0.000 2.591 11 F HA 0.549 5.076 4.527 -0.000 0.000 0.309 11 F C -0.853 174.781 175.800 -0.276 0.000 1.098 11 F CA -0.515 57.188 58.000 -0.495 0.000 0.937 11 F CB 1.967 40.109 39.000 -1.430 0.000 1.250 11 F HN 0.287 nan 8.300 nan 0.000 0.447 12 T N 2.065 115.940 114.554 -1.132 0.000 2.876 12 T HA 0.347 4.697 4.350 -0.000 0.000 0.289 12 T C 0.789 174.803 174.700 -1.142 0.000 1.014 12 T CA 0.204 61.799 62.100 -0.841 0.000 0.986 12 T CB 1.368 69.991 68.868 -0.408 0.000 1.021 12 T HN 0.821 nan 8.240 nan 0.000 0.458 13 T N 1.565 115.778 114.554 -0.568 0.000 3.055 13 T HA 0.254 4.603 4.350 -0.000 0.000 0.265 13 T C 1.048 175.630 174.700 -0.197 0.000 1.111 13 T CA 0.368 62.293 62.100 -0.291 0.000 1.118 13 T CB -0.243 68.586 68.868 -0.066 0.000 0.909 13 T HN 0.773 nan 8.240 nan 0.000 0.501 14 A N 1.203 123.913 122.820 -0.183 0.000 2.476 14 A HA 0.538 4.858 4.320 -0.000 0.000 0.275 14 A C 1.625 179.142 177.584 -0.112 0.000 1.133 14 A CA 0.051 52.039 52.037 -0.082 0.000 0.797 14 A CB -1.260 17.730 19.000 -0.018 0.000 1.081 14 A HN 1.363 nan 8.150 nan 0.000 0.510 15 G N 1.493 110.234 108.800 -0.099 0.000 2.225 15 G HA2 0.106 4.066 3.960 -0.000 0.000 0.267 15 G HA3 0.106 4.066 3.960 -0.000 0.000 0.267 15 G C 0.589 175.451 174.900 -0.063 0.000 1.024 15 G CA 0.522 45.574 45.100 -0.079 0.000 0.784 15 G HN 2.155 nan 8.290 nan 0.000 0.507 16 A N -0.129 122.648 122.820 -0.070 0.000 2.498 16 A HA 0.678 4.998 4.320 -0.000 0.000 0.239 16 A C 0.982 178.595 177.584 0.048 0.000 1.068 16 A CA 1.423 53.463 52.037 0.006 0.000 0.766 16 A CB 0.303 19.354 19.000 0.086 0.000 1.003 16 A HN 1.914 nan 8.150 nan 0.000 0.497 17 T N -1.468 113.148 114.554 0.104 0.000 2.907 17 T HA 0.469 4.819 4.350 -0.000 0.000 0.290 17 T C 0.920 175.695 174.700 0.125 0.000 1.066 17 T CA -0.098 62.043 62.100 0.069 0.000 1.012 17 T CB 0.856 69.751 68.868 0.045 0.000 1.184 17 T HN 0.416 nan 8.240 nan 0.000 0.522 18 V N 0.928 120.879 119.914 0.061 0.000 2.282 18 V HA -0.187 3.933 4.120 -0.000 0.000 0.249 18 V C 2.958 179.141 176.094 0.148 0.000 1.057 18 V CA 2.470 64.824 62.300 0.090 0.000 1.032 18 V CB -0.956 30.874 31.823 0.012 0.000 0.645 18 V HN 0.977 nan 8.190 nan 0.000 0.447 19 Q N 0.737 120.601 119.800 0.106 0.000 2.079 19 Q HA -0.159 4.181 4.340 -0.000 0.000 0.200 19 Q C 2.402 178.494 176.000 0.154 0.000 0.974 19 Q CA 2.209 58.075 55.803 0.105 0.000 0.840 19 Q CB -0.436 28.344 28.738 0.070 0.000 0.898 19 Q HN 0.796 nan 8.270 nan 0.000 0.430 20 S N -1.123 114.696 115.700 0.197 0.000 2.402 20 S HA -0.170 4.300 4.470 -0.000 0.000 0.229 20 S C 1.960 176.819 174.600 0.432 0.000 1.021 20 S CA 0.922 59.284 58.200 0.271 0.000 0.974 20 S CB -0.788 62.549 63.200 0.230 0.000 0.800 20 S HN 0.557 nan 8.310 nan 0.000 0.484 21 Y N 2.870 123.352 120.300 0.302 0.000 2.200 21 Y HA -0.044 4.505 4.550 -0.000 0.000 0.290 21 Y C 2.541 178.499 175.900 0.096 0.000 1.137 21 Y CA 1.846 60.041 58.100 0.159 0.000 1.163 21 Y CB -0.970 37.540 38.460 0.083 0.000 0.988 21 Y HN 0.279 nan 8.280 nan 0.000 0.518 22 T N 0.945 115.546 114.554 0.077 0.000 2.684 22 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 22 T C 1.605 176.272 174.700 -0.056 0.000 1.036 22 T CA 1.606 63.681 62.100 -0.041 0.000 1.148 22 T CB -0.340 68.555 68.868 0.045 0.000 0.863 22 T HN 0.372 nan 8.240 nan 0.000 0.436 23 N N 0.968 119.696 118.700 0.047 0.000 2.104 23 N HA -0.071 4.669 4.740 -0.000 0.000 0.190 23 N C 1.519 177.072 175.510 0.072 0.000 1.024 23 N CA 0.907 53.997 53.050 0.066 0.000 0.853 23 N CB -0.665 37.894 38.487 0.119 0.000 1.008 23 N HN 0.375 nan 8.380 nan 0.000 0.424 24 F N 2.024 121.924 119.950 -0.083 0.000 2.075 24 F HA -0.099 4.428 4.527 -0.000 0.000 0.297 24 F C 2.005 177.667 175.800 -0.231 0.000 1.113 24 F CA 1.082 59.003 58.000 -0.131 0.000 1.218 24 F CB -0.403 38.463 39.000 -0.223 0.000 0.984 24 F HN -0.127 nan 8.300 nan 0.000 0.472 25 I N 0.995 121.150 120.570 -0.691 0.000 2.286 25 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 25 I C 2.627 178.506 176.117 -0.397 0.000 1.115 25 I CA 1.298 62.155 61.300 -0.738 0.000 1.392 25 I CB -1.398 36.192 38.000 -0.683 0.000 1.065 25 I HN 0.260 nan 8.210 nan 0.000 0.418 26 R N 1.663 122.018 120.500 -0.242 0.000 2.081 26 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 26 R C 2.149 178.383 176.300 -0.110 0.000 1.131 26 R CA 1.743 57.763 56.100 -0.133 0.000 0.960 26 R CB -0.219 30.039 30.300 -0.070 0.000 0.856 26 R HN 0.305 nan 8.270 nan 0.000 0.436 27 A N 0.453 123.214 122.820 -0.098 0.000 1.898 27 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 27 A C 2.440 179.977 177.584 -0.079 0.000 1.181 27 A CA 1.430 53.441 52.037 -0.042 0.000 0.620 27 A CB -0.540 18.484 19.000 0.040 0.000 0.819 27 A HN 0.188 nan 8.150 nan 0.000 0.442 28 V N 0.236 120.030 119.914 -0.201 0.000 2.287 28 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 28 V C 2.645 178.661 176.094 -0.131 0.000 1.053 28 V CA 2.364 64.543 62.300 -0.201 0.000 1.027 28 V CB -0.852 30.725 31.823 -0.410 0.000 0.646 28 V HN 0.543 nan 8.190 nan 0.000 0.447 29 R N 0.138 120.550 120.500 -0.147 0.000 2.105 29 R HA -0.129 4.211 4.340 -0.000 0.000 0.239 29 R C 2.441 178.713 176.300 -0.047 0.000 1.135 29 R CA 1.508 57.555 56.100 -0.088 0.000 0.967 29 R CB -0.846 29.403 30.300 -0.085 0.000 0.861 29 R HN 0.602 nan 8.270 nan 0.000 0.442 30 G N 0.685 109.460 108.800 -0.041 0.000 2.443 30 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 30 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 30 G C 1.464 176.362 174.900 -0.003 0.000 1.131 30 G CA 0.188 45.279 45.100 -0.015 0.000 0.775 30 G HN 0.118 nan 8.290 nan 0.000 0.547 31 R N -0.269 120.230 120.500 -0.002 0.000 2.210 31 R HA 0.279 4.619 4.340 -0.000 0.000 0.203 31 R C 2.435 178.742 176.300 0.011 0.000 1.010 31 R CA 0.029 56.139 56.100 0.016 0.000 1.008 31 R CB -0.505 29.817 30.300 0.036 0.000 0.923 31 R HN 0.378 nan 8.270 nan 0.000 0.469 32 L N 0.438 121.658 121.223 -0.004 0.000 2.072 32 L HA -0.040 4.300 4.340 -0.000 0.000 0.205 32 L C 1.009 177.880 176.870 0.001 0.000 1.079 32 L CA 1.208 56.047 54.840 -0.002 0.000 0.752 32 L CB -0.224 41.831 42.059 -0.008 0.000 0.906 32 L HN 0.166 nan 8.230 nan 0.000 0.436 33 T N -5.427 109.129 114.554 0.003 0.000 2.887 33 T HA 0.292 4.642 4.350 -0.000 0.000 0.288 33 T C 0.683 175.386 174.700 0.005 0.000 1.021 33 T CA -0.097 62.008 62.100 0.008 0.000 1.000 33 T CB 1.876 70.754 68.868 0.016 0.000 1.034 33 T HN 0.150 nan 8.240 nan 0.000 0.467 34 T N -1.697 112.860 114.554 0.005 0.000 3.035 34 T HA 0.399 4.749 4.350 -0.000 0.000 0.259 34 T C 1.846 176.549 174.700 0.006 0.000 1.078 34 T CA 0.877 62.979 62.100 0.003 0.000 1.132 34 T CB -0.545 68.322 68.868 -0.001 0.000 0.900 34 T HN 1.910 nan 8.240 nan 0.000 0.480 35 G N 0.696 109.501 108.800 0.009 0.000 2.194 35 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.236 35 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.236 35 G C 1.179 176.084 174.900 0.009 0.000 0.987 35 G CA 0.247 45.353 45.100 0.009 0.000 0.635 35 G HN 1.051 nan 8.290 nan 0.000 0.520 36 A N -0.482 122.344 122.820 0.009 0.000 2.015 36 A HA 0.332 4.652 4.320 -0.000 0.000 0.219 36 A C 1.094 178.688 177.584 0.017 0.000 1.163 36 A CA 2.089 54.132 52.037 0.009 0.000 0.646 36 A CB 0.024 19.027 19.000 0.005 0.000 0.806 36 A HN 0.643 nan 8.150 nan 0.000 0.448 37 D N -0.713 119.701 120.400 0.024 0.000 2.476 37 D HA 0.479 5.119 4.640 -0.000 0.000 0.251 37 D C -1.620 174.695 176.300 0.024 0.000 1.291 37 D CA -0.196 53.824 54.000 0.034 0.000 0.939 37 D CB 1.476 42.319 40.800 0.072 0.000 1.221 37 D HN -0.093 nan 8.370 nan 0.000 0.567 38 V N 4.674 124.593 119.914 0.008 0.000 2.638 38 V HA 0.605 4.725 4.120 -0.000 0.000 0.306 38 V C -0.346 175.736 176.094 -0.020 0.000 1.052 38 V CA -0.861 61.441 62.300 0.003 0.000 0.885 38 V CB 2.094 33.917 31.823 0.001 0.000 0.999 38 V HN 0.381 nan 8.190 nan 0.000 0.424 39 R N 3.703 124.200 120.500 -0.006 0.000 2.439 39 R HA 0.470 4.810 4.340 -0.000 0.000 0.310 39 R C -0.184 176.140 176.300 0.040 0.000 0.955 39 R CA -0.716 55.368 56.100 -0.025 0.000 0.853 39 R CB 0.842 31.166 30.300 0.041 0.000 1.171 39 R HN 0.952 nan 8.270 nan 0.000 0.449 40 H N 2.202 121.284 119.070 0.021 0.000 2.713 40 H HA -0.199 4.357 4.556 -0.000 0.000 0.311 40 H C -0.137 175.210 175.328 0.033 0.000 1.175 40 H CA 1.186 57.252 56.048 0.031 0.000 1.143 40 H CB -0.948 28.841 29.762 0.044 0.000 1.434 40 H HN 0.935 nan 8.280 nan 0.000 0.418 41 E N -2.472 117.764 120.200 0.060 0.000 4.028 41 E HA -0.217 4.132 4.350 -0.000 0.000 0.343 41 E C -0.047 176.589 176.600 0.060 0.000 0.700 41 E CA 1.150 57.583 56.400 0.055 0.000 1.288 41 E CB -0.778 28.963 29.700 0.067 0.000 1.677 41 E HN 0.540 nan 8.360 nan 0.000 0.424 42 I N 1.651 122.265 120.570 0.074 0.000 2.330 42 I HA 0.294 4.464 4.170 -0.000 0.000 0.289 42 I C -2.336 173.808 176.117 0.045 0.000 1.001 42 I CA -2.267 59.073 61.300 0.065 0.000 1.193 42 I CB 1.004 39.053 38.000 0.082 0.000 1.345 42 I HN -0.243 nan 8.210 nan 0.000 0.461 43 P HA 0.081 nan 4.420 nan 0.000 0.269 43 P C -0.750 176.574 177.300 0.039 0.000 1.209 43 P CA -0.107 63.013 63.100 0.034 0.000 0.776 43 P CB 0.709 32.427 31.700 0.030 0.000 0.876 44 V N 3.905 123.844 119.914 0.042 0.000 2.513 44 V HA 0.278 4.398 4.120 -0.000 0.000 0.299 44 V C 0.619 176.759 176.094 0.077 0.000 1.035 44 V CA -0.807 61.525 62.300 0.054 0.000 0.889 44 V CB 1.284 33.141 31.823 0.057 0.000 0.988 44 V HN 0.394 nan 8.190 nan 0.000 0.440 45 L N 5.156 126.434 121.223 0.092 0.000 2.476 45 L HA 0.270 4.610 4.340 -0.000 0.000 0.264 45 L C -2.026 174.877 176.870 0.057 0.000 1.224 45 L CA -1.408 53.478 54.840 0.077 0.000 0.821 45 L CB 0.319 42.441 42.059 0.106 0.000 1.101 45 L HN 0.424 nan 8.230 nan 0.000 0.488 46 P HA -0.006 nan 4.420 nan 0.000 0.269 46 P C -0.818 176.389 177.300 -0.155 0.000 1.209 46 P CA -0.255 62.800 63.100 -0.076 0.000 0.776 46 P CB 0.295 31.939 31.700 -0.094 0.000 0.876 47 N N 2.228 120.708 118.700 -0.367 0.000 2.454 47 N HA -0.048 4.692 4.740 -0.000 0.000 0.260 47 N C 1.370 176.680 175.510 -0.333 0.000 1.218 47 N CA 0.135 52.823 53.050 -0.603 0.000 0.904 47 N CB 0.241 38.061 38.487 -1.112 0.000 1.065 47 N HN 0.337 nan 8.380 nan 0.000 0.462 48 R N 2.978 123.330 120.500 -0.246 0.000 2.120 48 R HA -0.031 4.309 4.340 -0.000 0.000 0.234 48 R C -0.225 175.965 176.300 -0.184 0.000 1.123 48 R CA 0.728 56.712 56.100 -0.192 0.000 0.975 48 R CB -0.132 30.077 30.300 -0.151 0.000 0.866 48 R HN 0.369 nan 8.270 nan 0.000 0.446 49 V N 2.038 121.834 119.914 -0.197 0.000 2.450 49 V HA 0.180 4.300 4.120 -0.000 0.000 0.281 49 V C 1.208 177.210 176.094 -0.153 0.000 1.019 49 V CA 1.123 63.332 62.300 -0.153 0.000 1.062 49 V CB 0.688 32.428 31.823 -0.137 0.000 0.979 49 V HN 0.758 nan 8.190 nan 0.000 0.477 50 G N 4.351 113.079 108.800 -0.120 0.000 2.179 50 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 50 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 50 G C -0.038 174.792 174.900 -0.117 0.000 0.977 50 G CA 0.201 45.237 45.100 -0.107 0.000 0.641 50 G HN 0.757 nan 8.290 nan 0.000 0.533 51 L N 2.500 123.639 121.223 -0.140 0.000 2.418 51 L HA 0.567 4.907 4.340 -0.000 0.000 0.274 51 L C -1.449 175.340 176.870 -0.135 0.000 1.135 51 L CA -1.726 53.028 54.840 -0.144 0.000 0.870 51 L CB 0.172 42.125 42.059 -0.176 0.000 1.154 51 L HN -0.012 nan 8.230 nan 0.000 0.462 52 P HA 0.049 nan 4.420 nan 0.000 0.269 52 P C 0.796 178.025 177.300 -0.118 0.000 1.209 52 P CA -0.263 62.777 63.100 -0.100 0.000 0.776 52 P CB 0.618 32.275 31.700 -0.071 0.000 0.876 53 I N 2.917 123.402 120.570 -0.141 0.000 2.361 53 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 53 I C 1.616 177.726 176.117 -0.013 0.000 1.133 53 I CA 1.524 62.717 61.300 -0.178 0.000 1.413 53 I CB -0.644 37.125 38.000 -0.384 0.000 1.073 53 I HN 0.371 nan 8.210 nan 0.000 0.424 54 N N 0.398 119.090 118.700 -0.013 0.000 2.573 54 N HA -0.200 4.540 4.740 -0.000 0.000 0.187 54 N C 1.173 176.770 175.510 0.145 0.000 1.107 54 N CA 1.060 54.127 53.050 0.029 0.000 0.918 54 N CB -0.478 37.977 38.487 -0.053 0.000 0.966 54 N HN 0.601 nan 8.380 nan 0.000 0.448 55 Q N -0.888 118.960 119.800 0.080 0.000 2.159 55 Q HA 0.241 4.581 4.340 -0.000 0.000 0.217 55 Q C 1.001 176.966 176.000 -0.059 0.000 0.818 55 Q CA -0.325 55.505 55.803 0.044 0.000 1.008 55 Q CB 0.776 29.500 28.738 -0.024 0.000 1.148 55 Q HN 0.104 nan 8.270 nan 0.000 0.491 56 R N -0.101 120.305 120.500 -0.157 0.000 2.173 56 R HA 0.134 4.474 4.340 -0.000 0.000 0.208 56 R C -0.519 175.270 176.300 -0.851 0.000 1.035 56 R CA 0.934 56.679 56.100 -0.592 0.000 1.004 56 R CB 0.464 30.238 30.300 -0.877 0.000 0.917 56 R HN -0.062 nan 8.270 nan 0.000 0.462 57 F N -0.188 119.493 119.950 -0.448 0.000 2.603 57 F HA 0.468 4.995 4.527 -0.000 0.000 0.317 57 F C 0.066 175.644 175.800 -0.370 0.000 1.066 57 F CA -1.510 56.158 58.000 -0.554 0.000 0.941 57 F CB 1.581 39.995 39.000 -0.976 0.000 1.291 57 F HN -0.140 nan 8.300 nan 0.000 0.472 58 I N -0.190 120.404 120.570 0.041 0.000 3.002 58 I HA 0.753 4.923 4.170 -0.000 0.000 0.310 58 I C -1.795 174.385 176.117 0.105 0.000 1.087 58 I CA -1.057 60.297 61.300 0.089 0.000 1.017 58 I CB 2.544 40.599 38.000 0.092 0.000 1.226 58 I HN 0.380 nan 8.210 nan 0.000 0.443 59 L N 3.952 125.268 121.223 0.154 0.000 2.346 59 L HA 0.633 4.973 4.340 -0.000 0.000 0.276 59 L C -0.875 176.129 176.870 0.224 0.000 1.006 59 L CA -1.087 53.870 54.840 0.194 0.000 0.817 59 L CB 2.107 44.300 42.059 0.224 0.000 1.272 59 L HN 0.389 nan 8.230 nan 0.000 0.421 60 V N 2.255 122.323 119.914 0.257 0.000 2.326 60 V HA 0.214 4.333 4.120 -0.000 0.000 0.281 60 V C -0.061 176.187 176.094 0.257 0.000 1.015 60 V CA -0.512 61.967 62.300 0.297 0.000 0.823 60 V CB 1.520 33.557 31.823 0.356 0.000 1.009 60 V HN 0.732 nan 8.190 nan 0.000 0.436 61 E N 5.501 125.828 120.200 0.213 0.000 2.089 61 E HA 0.453 4.803 4.350 -0.000 0.000 0.284 61 E C -1.097 175.564 176.600 0.102 0.000 1.023 61 E CA -0.436 56.057 56.400 0.155 0.000 0.819 61 E CB 0.766 30.545 29.700 0.130 0.000 1.076 61 E HN 0.612 nan 8.360 nan 0.000 0.396 62 L N 3.554 124.834 121.223 0.095 0.000 2.282 62 L HA 0.410 4.750 4.340 -0.000 0.000 0.288 62 L C -0.146 176.723 176.870 -0.001 0.000 1.033 62 L CA -0.552 54.317 54.840 0.049 0.000 0.807 62 L CB 1.731 43.846 42.059 0.094 0.000 1.209 62 L HN 0.486 nan 8.230 nan 0.000 0.423 63 S N 1.903 117.558 115.700 -0.074 0.000 2.638 63 S HA 0.674 5.144 4.470 -0.000 0.000 0.302 63 S C -0.853 173.670 174.600 -0.127 0.000 1.096 63 S CA -0.853 57.288 58.200 -0.097 0.000 0.953 63 S CB 2.085 65.222 63.200 -0.106 0.000 1.107 63 S HN 0.786 nan 8.310 nan 0.000 0.503 64 N N -0.665 117.967 118.700 -0.114 0.000 2.697 64 N HA 0.288 5.028 4.740 -0.000 0.000 0.272 64 N C 0.027 175.501 175.510 -0.060 0.000 1.381 64 N CA -0.735 52.264 53.050 -0.085 0.000 0.797 64 N CB -0.053 38.401 38.487 -0.055 0.000 1.523 64 N HN 0.632 nan 8.380 nan 0.000 0.518 65 H N -0.108 118.901 119.070 -0.101 0.000 2.456 65 H HA 0.201 4.757 4.556 -0.000 0.000 0.296 65 H C 1.385 176.668 175.328 -0.075 0.000 1.079 65 H CA 2.100 58.098 56.048 -0.084 0.000 1.322 65 H CB -0.250 29.472 29.762 -0.067 0.000 1.388 65 H HN 0.688 nan 8.280 nan 0.000 0.538 66 A N 0.188 122.889 122.820 -0.198 0.000 2.239 66 A HA -0.018 4.302 4.320 -0.000 0.000 0.209 66 A C 0.745 178.187 177.584 -0.236 0.000 1.171 66 A CA 0.931 52.833 52.037 -0.225 0.000 0.768 66 A CB -0.204 18.730 19.000 -0.110 0.000 0.790 66 A HN 0.551 nan 8.150 nan 0.000 0.478 67 E N -1.727 118.337 120.200 -0.228 0.000 2.694 67 E HA -0.175 4.175 4.350 -0.000 0.000 0.272 67 E C -0.599 175.850 176.600 -0.252 0.000 1.040 67 E CA 0.766 57.046 56.400 -0.201 0.000 0.809 67 E CB -2.017 27.578 29.700 -0.176 0.000 1.389 67 E HN 0.689 nan 8.360 nan 0.000 0.413 68 L N -0.218 120.818 121.223 -0.311 0.000 2.334 68 L HA 0.543 4.883 4.340 -0.000 0.000 0.272 68 L C 0.573 177.298 176.870 -0.241 0.000 1.020 68 L CA -0.632 53.917 54.840 -0.486 0.000 0.812 68 L CB 1.916 43.525 42.059 -0.749 0.000 1.264 68 L HN -0.155 nan 8.230 nan 0.000 0.439 69 S N 0.804 116.427 115.700 -0.128 0.000 2.536 69 S HA 0.751 5.221 4.470 -0.000 0.000 0.287 69 S C -0.778 173.906 174.600 0.141 0.000 1.101 69 S CA -0.673 57.535 58.200 0.014 0.000 0.950 69 S CB 2.490 65.703 63.200 0.022 0.000 1.056 69 S HN 0.460 nan 8.310 nan 0.000 0.481 70 V N -0.218 119.771 119.914 0.125 0.000 3.040 70 V HA 0.873 4.993 4.120 -0.000 0.000 0.312 70 V C -0.749 175.438 176.094 0.155 0.000 1.115 70 V CA -0.639 61.765 62.300 0.172 0.000 0.998 70 V CB 1.884 33.823 31.823 0.194 0.000 1.042 70 V HN 0.715 nan 8.190 nan 0.000 0.433 71 T N 4.624 119.274 114.554 0.160 0.000 2.791 71 T HA 0.638 4.988 4.350 -0.000 0.000 0.288 71 T C -0.316 174.573 174.700 0.314 0.000 0.999 71 T CA -0.276 61.951 62.100 0.213 0.000 0.952 71 T CB 0.863 69.862 68.868 0.220 0.000 0.938 71 T HN 0.663 nan 8.240 nan 0.000 0.444 72 L N 2.442 123.860 121.223 0.327 0.000 2.375 72 L HA 0.735 5.075 4.340 -0.000 0.000 0.271 72 L C 0.538 177.620 176.870 0.354 0.000 1.107 72 L CA -1.020 54.031 54.840 0.351 0.000 0.806 72 L CB 0.885 43.114 42.059 0.284 0.000 1.146 72 L HN 0.626 nan 8.230 nan 0.000 0.447 73 A N 3.736 126.744 122.820 0.313 0.000 2.288 73 A HA 0.743 5.063 4.320 -0.000 0.000 0.320 73 A C -0.868 176.812 177.584 0.160 0.000 1.217 73 A CA -0.436 51.675 52.037 0.124 0.000 0.840 73 A CB 0.768 19.685 19.000 -0.138 0.000 1.179 73 A HN 0.485 nan 8.150 nan 0.000 0.504 74 L N 2.047 123.375 121.223 0.176 0.000 2.329 74 L HA 0.387 4.727 4.340 -0.000 0.000 0.279 74 L C -0.002 177.046 176.870 0.298 0.000 1.014 74 L CA -0.307 54.663 54.840 0.217 0.000 0.814 74 L CB 1.756 43.906 42.059 0.151 0.000 1.257 74 L HN 0.700 nan 8.230 nan 0.000 0.424 75 D N 1.289 121.870 120.400 0.302 0.000 2.317 75 D HA 0.077 4.717 4.640 -0.000 0.000 0.252 75 D C 1.097 177.404 176.300 0.011 0.000 1.174 75 D CA -0.137 53.958 54.000 0.157 0.000 0.866 75 D CB 1.781 42.670 40.800 0.148 0.000 1.127 75 D HN 0.379 nan 8.370 nan 0.000 0.467 76 V N 2.126 121.980 119.914 -0.099 0.000 2.913 76 V HA -0.139 3.981 4.120 -0.000 0.000 0.260 76 V C 1.892 177.957 176.094 -0.048 0.000 1.098 76 V CA 1.937 64.200 62.300 -0.061 0.000 1.121 76 V CB -1.315 30.458 31.823 -0.084 0.000 0.714 76 V HN 0.681 nan 8.190 nan 0.000 0.487 77 T N -0.560 113.937 114.554 -0.094 0.000 3.023 77 T HA -0.028 4.322 4.350 -0.000 0.000 0.266 77 T C 1.227 175.926 174.700 -0.002 0.000 1.093 77 T CA 1.378 63.433 62.100 -0.075 0.000 1.129 77 T CB -0.503 68.283 68.868 -0.136 0.000 0.899 77 T HN 0.741 nan 8.240 nan 0.000 0.491 78 N N 0.021 118.727 118.700 0.010 0.000 2.036 78 N HA 0.429 5.169 4.740 -0.000 0.000 0.228 78 N C 0.877 176.506 175.510 0.199 0.000 1.368 78 N CA 0.257 53.392 53.050 0.142 0.000 0.846 78 N CB 0.059 38.385 38.487 -0.267 0.000 1.145 78 N HN 0.484 nan 8.380 nan 0.000 0.502 79 A N -0.975 121.915 122.820 0.116 0.000 2.861 79 A HA -0.259 4.061 4.320 -0.000 0.000 0.261 79 A C -0.582 177.115 177.584 0.189 0.000 1.351 79 A CA 0.621 52.705 52.037 0.078 0.000 0.904 79 A CB -2.831 16.129 19.000 -0.067 0.000 1.076 79 A HN 0.393 nan 8.150 nan 0.000 0.729 80 Y N -0.673 119.641 120.300 0.024 0.000 2.425 80 Y HA 0.355 4.905 4.550 -0.000 0.000 0.331 80 Y C 1.002 176.958 175.900 0.093 0.000 1.157 80 Y CA -0.376 57.741 58.100 0.029 0.000 1.372 80 Y CB 0.649 39.142 38.460 0.056 0.000 1.253 80 Y HN 0.172 nan 8.280 nan 0.000 0.536 81 V N 5.739 125.775 119.914 0.203 0.000 2.446 81 V HA 0.008 4.128 4.120 -0.000 0.000 0.276 81 V C 0.935 177.257 176.094 0.380 0.000 1.030 81 V CA 0.125 62.581 62.300 0.260 0.000 1.033 81 V CB 0.420 32.391 31.823 0.246 0.000 0.993 81 V HN 0.783 nan 8.190 nan 0.000 0.477 82 V N 2.368 122.503 119.914 0.367 0.000 3.590 82 V HA 0.724 4.843 4.120 -0.000 0.000 0.265 82 V C 0.766 177.060 176.094 0.334 0.000 1.239 82 V CA 0.986 63.542 62.300 0.426 0.000 1.117 82 V CB -0.128 31.898 31.823 0.339 0.000 0.818 82 V HN 0.999 nan 8.190 nan 0.000 0.451 83 G N -0.299 108.602 108.800 0.169 0.000 2.320 83 G HA2 0.520 4.479 3.960 -0.000 0.000 0.296 83 G HA3 0.520 4.479 3.960 -0.000 0.000 0.296 83 G C -1.741 173.234 174.900 0.125 0.000 1.306 83 G CA -0.158 44.883 45.100 -0.098 0.000 0.836 83 G HN 1.102 nan 8.290 nan 0.000 0.517 84 Y N -1.116 119.070 120.300 -0.190 0.000 2.638 84 Y HA 0.880 5.430 4.550 -0.000 0.000 0.335 84 Y C -0.876 174.756 175.900 -0.446 0.000 1.155 84 Y CA -1.502 56.541 58.100 -0.096 0.000 1.046 84 Y CB 1.600 40.095 38.460 0.058 0.000 1.303 84 Y HN 0.752 nan 8.280 nan 0.000 0.460 85 R N 2.302 122.380 120.500 -0.704 0.000 2.599 85 R HA 0.912 5.252 4.340 -0.000 0.000 0.295 85 R C -1.819 174.308 176.300 -0.290 0.000 0.963 85 R CA -0.892 54.677 56.100 -0.885 0.000 0.883 85 R CB 1.777 31.199 30.300 -1.463 0.000 1.171 85 R HN 1.125 nan 8.270 nan 0.000 0.450 86 A N 3.098 125.769 122.820 -0.247 0.000 2.411 86 A HA 0.599 4.918 4.320 -0.000 0.000 0.285 86 A C 0.435 177.908 177.584 -0.185 0.000 1.129 86 A CA 0.028 52.012 52.037 -0.088 0.000 0.736 86 A CB 1.127 20.133 19.000 0.009 0.000 1.186 86 A HN 1.096 nan 8.150 nan 0.000 0.445 87 G N 2.466 111.193 108.800 -0.123 0.000 2.629 87 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.313 87 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.313 87 G C 0.783 175.606 174.900 -0.127 0.000 1.217 87 G CA 0.878 45.916 45.100 -0.103 0.000 0.994 87 G HN 1.037 nan 8.290 nan 0.000 0.549 88 N N 1.691 120.319 118.700 -0.119 0.000 2.313 88 N HA 0.379 5.118 4.740 -0.000 0.000 0.207 88 N C -0.352 175.066 175.510 -0.153 0.000 1.141 88 N CA 0.821 53.801 53.050 -0.115 0.000 0.830 88 N CB 0.068 38.509 38.487 -0.077 0.000 1.008 88 N HN 0.457 nan 8.380 nan 0.000 0.481 89 S N -0.618 114.964 115.700 -0.198 0.000 2.536 89 S HA 0.835 5.305 4.470 -0.000 0.000 0.287 89 S C -0.961 173.350 174.600 -0.482 0.000 1.101 89 S CA -0.765 57.270 58.200 -0.275 0.000 0.950 89 S CB 2.163 65.304 63.200 -0.099 0.000 1.056 89 S HN 0.222 nan 8.310 nan 0.000 0.481 90 A N 2.071 124.491 122.820 -0.667 0.000 2.435 90 A HA 0.859 5.179 4.320 -0.000 0.000 0.304 90 A C -1.989 174.952 177.584 -1.072 0.000 1.064 90 A CA -0.586 50.945 52.037 -0.844 0.000 0.727 90 A CB 0.912 19.535 19.000 -0.627 0.000 1.284 90 A HN 0.735 nan 8.150 nan 0.000 0.415 91 Y N 0.110 119.819 120.300 -0.986 0.000 2.406 91 Y HA 0.658 5.208 4.550 -0.000 0.000 0.340 91 Y C -0.930 174.315 175.900 -1.093 0.000 0.975 91 Y CA -0.499 57.043 58.100 -0.930 0.000 1.056 91 Y CB 2.065 39.990 38.460 -0.892 0.000 1.210 91 Y HN 0.578 nan 8.280 nan 0.000 0.448 92 F N 2.408 122.108 119.950 -0.417 0.000 2.520 92 F HA 0.537 5.064 4.527 -0.000 0.000 0.322 92 F C -0.483 175.178 175.800 -0.232 0.000 1.103 92 F CA -1.250 56.587 58.000 -0.272 0.000 0.926 92 F CB 0.953 39.872 39.000 -0.135 0.000 1.154 92 F HN 0.250 nan 8.300 nan 0.000 0.453 93 F N 1.147 121.242 119.950 0.242 0.000 2.545 93 F HA 0.044 4.571 4.527 -0.000 0.000 0.348 93 F C 1.258 177.163 175.800 0.176 0.000 1.163 93 F CA -0.206 57.904 58.000 0.185 0.000 1.331 93 F CB 0.080 39.143 39.000 0.105 0.000 1.138 93 F HN 0.437 nan 8.300 nan 0.000 0.602 94 H N 3.637 122.868 119.070 0.270 0.000 3.145 94 H HA 0.056 4.612 4.556 -0.000 0.000 0.288 94 H C -2.209 173.222 175.328 0.172 0.000 0.969 94 H CA -1.430 54.722 56.048 0.174 0.000 1.444 94 H CB 0.404 30.255 29.762 0.149 0.000 1.500 94 H HN 0.221 nan 8.280 nan 0.000 0.552 95 P HA -0.005 nan 4.420 nan 0.000 0.271 95 P C 0.291 177.405 177.300 -0.310 0.000 1.218 95 P CA -0.292 62.700 63.100 -0.179 0.000 0.780 95 P CB 0.796 32.422 31.700 -0.124 0.000 0.901 96 D N 0.489 120.827 120.400 -0.102 0.000 2.277 96 D HA -0.028 4.612 4.640 -0.000 0.000 0.208 96 D C 0.453 176.723 176.300 -0.051 0.000 0.962 96 D CA 1.410 55.379 54.000 -0.051 0.000 0.865 96 D CB -0.088 40.724 40.800 0.021 0.000 0.939 96 D HN 0.568 nan 8.370 nan 0.000 0.510 97 N N -1.776 116.889 118.700 -0.058 0.000 3.116 97 N HA 0.053 4.793 4.740 -0.000 0.000 0.244 97 N C 0.207 175.696 175.510 -0.035 0.000 1.485 97 N CA -0.585 52.445 53.050 -0.034 0.000 0.884 97 N CB 0.915 39.392 38.487 -0.018 0.000 1.415 97 N HN -0.440 nan 8.380 nan 0.000 0.524 98 Q N 0.220 120.007 119.800 -0.020 0.000 2.119 98 Q HA -0.068 4.272 4.340 -0.000 0.000 0.201 98 Q C 0.685 176.676 176.000 -0.015 0.000 0.972 98 Q CA 1.620 57.413 55.803 -0.016 0.000 0.847 98 Q CB -0.189 28.544 28.738 -0.008 0.000 0.903 98 Q HN 0.744 nan 8.270 nan 0.000 0.433 99 E N 0.539 120.729 120.200 -0.016 0.000 2.077 99 E HA -0.166 4.183 4.350 -0.000 0.000 0.193 99 E C 1.470 178.066 176.600 -0.007 0.000 0.989 99 E CA 1.021 57.411 56.400 -0.016 0.000 0.800 99 E CB 0.074 29.757 29.700 -0.029 0.000 0.746 99 E HN 0.307 nan 8.360 nan 0.000 0.452 100 D N 0.444 120.839 120.400 -0.007 0.000 2.144 100 D HA -0.084 4.556 4.640 -0.000 0.000 0.200 100 D C 1.855 178.163 176.300 0.013 0.000 0.978 100 D CA 1.114 55.126 54.000 0.020 0.000 0.833 100 D CB -0.231 40.582 40.800 0.022 0.000 0.961 100 D HN 0.144 nan 8.370 nan 0.000 0.470 101 A N 0.976 123.782 122.820 -0.024 0.000 1.933 101 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 101 A C 2.108 179.663 177.584 -0.048 0.000 1.175 101 A CA 1.451 53.456 52.037 -0.055 0.000 0.628 101 A CB -0.369 18.599 19.000 -0.052 0.000 0.814 101 A HN 0.085 nan 8.150 nan 0.000 0.444 102 E N 0.365 120.563 120.200 -0.003 0.000 2.072 102 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 102 E C 2.207 178.890 176.600 0.137 0.000 0.982 102 E CA 1.171 57.594 56.400 0.039 0.000 0.803 102 E CB -0.340 29.390 29.700 0.050 0.000 0.755 102 E HN 0.454 nan 8.360 nan 0.000 0.453 103 A N 1.814 124.714 122.820 0.132 0.000 1.908 103 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 103 A C 2.317 180.098 177.584 0.329 0.000 1.181 103 A CA 1.711 53.895 52.037 0.245 0.000 0.627 103 A CB -0.935 18.177 19.000 0.187 0.000 0.818 103 A HN 0.481 nan 8.150 nan 0.000 0.445 104 I N -1.779 118.819 120.570 0.045 0.000 3.001 104 I HA -0.077 4.092 4.170 -0.000 0.000 0.268 104 I C 1.997 177.856 176.117 -0.430 0.000 1.267 104 I CA 1.619 62.722 61.300 -0.329 0.000 1.472 104 I CB -0.933 36.714 38.000 -0.588 0.000 1.089 104 I HN 0.290 nan 8.210 nan 0.000 0.468 105 T N -2.302 112.126 114.554 -0.211 0.000 3.051 105 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 105 T C 1.503 176.066 174.700 -0.228 0.000 1.127 105 T CA 1.022 62.974 62.100 -0.246 0.000 1.107 105 T CB -0.828 67.907 68.868 -0.222 0.000 0.898 105 T HN 0.564 nan 8.240 nan 0.000 0.517 106 H N 0.021 119.062 119.070 -0.048 0.000 2.539 106 H HA 0.388 4.944 4.556 -0.000 0.000 0.269 106 H C 0.345 175.714 175.328 0.068 0.000 0.980 106 H CA -0.062 56.025 56.048 0.064 0.000 1.152 106 H CB 0.364 30.257 29.762 0.218 0.000 1.407 106 H HN 0.367 nan 8.280 nan 0.000 0.564 107 L N 0.848 122.044 121.223 -0.044 0.000 2.322 107 L HA 0.128 4.468 4.340 -0.000 0.000 0.279 107 L C -0.145 176.680 176.870 -0.075 0.000 1.036 107 L CA -0.723 53.962 54.840 -0.258 0.000 0.807 107 L CB 0.833 42.548 42.059 -0.573 0.000 1.226 107 L HN 0.044 nan 8.230 nan 0.000 0.433 108 F N 0.391 120.419 119.950 0.130 0.000 2.943 108 F HA -0.247 4.280 4.527 -0.000 0.000 0.258 108 F C 1.737 177.558 175.800 0.035 0.000 0.995 108 F CA 0.929 58.973 58.000 0.074 0.000 0.896 108 F CB -2.417 36.613 39.000 0.050 0.000 0.821 108 F HN 0.695 nan 8.300 nan 0.000 0.828 109 T N -3.343 111.293 114.554 0.136 0.000 2.962 109 T HA -0.136 4.213 4.350 -0.000 0.000 0.270 109 T C 1.362 176.079 174.700 0.029 0.000 1.088 109 T CA 1.269 63.396 62.100 0.046 0.000 1.127 109 T CB -0.096 68.769 68.868 -0.005 0.000 0.883 109 T HN 0.492 nan 8.240 nan 0.000 0.493 110 D N 0.797 121.226 120.400 0.050 0.000 2.339 110 D HA 0.134 4.774 4.640 -0.000 0.000 0.217 110 D C 0.635 176.935 176.300 0.000 0.000 1.050 110 D CA -0.433 53.577 54.000 0.017 0.000 0.856 110 D CB -0.634 40.178 40.800 0.020 0.000 0.922 110 D HN 0.358 nan 8.370 nan 0.000 0.518 111 V N 1.085 121.005 119.914 0.010 0.000 2.655 111 V HA -0.069 4.050 4.120 -0.000 0.000 0.300 111 V C 1.329 177.370 176.094 -0.089 0.000 1.044 111 V CA 0.305 62.575 62.300 -0.050 0.000 1.095 111 V CB 1.245 33.021 31.823 -0.079 0.000 0.952 111 V HN 0.099 nan 8.190 nan 0.000 0.485 112 Q N 3.584 123.321 119.800 -0.105 0.000 2.187 112 Q HA 0.061 4.401 4.340 -0.000 0.000 0.199 112 Q C -0.016 175.879 176.000 -0.174 0.000 0.957 112 Q CA 0.801 56.537 55.803 -0.112 0.000 0.857 112 Q CB 0.188 28.877 28.738 -0.083 0.000 0.929 112 Q HN 0.735 nan 8.270 nan 0.000 0.453 113 N N 1.033 119.587 118.700 -0.244 0.000 2.483 113 N HA 0.281 5.021 4.740 -0.000 0.000 0.267 113 N C -1.220 173.902 175.510 -0.647 0.000 0.998 113 N CA -0.134 52.654 53.050 -0.437 0.000 0.918 113 N CB 1.466 39.770 38.487 -0.304 0.000 1.215 113 N HN 0.022 nan 8.380 nan 0.000 0.500 114 R N 1.960 122.028 120.500 -0.720 0.000 2.445 114 R HA 0.481 4.820 4.340 -0.000 0.000 0.308 114 R C -1.031 174.797 176.300 -0.785 0.000 0.961 114 R CA -0.589 55.177 56.100 -0.556 0.000 0.862 114 R CB 1.304 31.485 30.300 -0.197 0.000 1.144 114 R HN 0.462 nan 8.270 nan 0.000 0.447 115 Y N -0.100 120.015 120.300 -0.309 0.000 2.462 115 Y HA 0.363 4.913 4.550 -0.000 0.000 0.346 115 Y C 0.098 175.900 175.900 -0.164 0.000 0.976 115 Y CA -0.911 57.038 58.100 -0.252 0.000 1.044 115 Y CB 2.596 40.842 38.460 -0.357 0.000 1.230 115 Y HN 0.393 nan 8.280 nan 0.000 0.455 116 T N 3.853 118.455 114.554 0.081 0.000 2.770 116 T HA 0.440 4.789 4.350 -0.000 0.000 0.283 116 T C -0.585 174.146 174.700 0.051 0.000 0.988 116 T CA -0.664 61.472 62.100 0.059 0.000 0.957 116 T CB 0.034 68.969 68.868 0.111 0.000 0.930 116 T HN 0.183 nan 8.240 nan 0.000 0.443 117 F N 1.563 121.526 119.950 0.023 0.000 2.553 117 F HA 0.346 4.873 4.527 -0.000 0.000 0.356 117 F C 1.588 177.308 175.800 -0.132 0.000 1.142 117 F CA -1.005 56.856 58.000 -0.231 0.000 1.322 117 F CB 0.294 38.717 39.000 -0.962 0.000 1.126 117 F HN 0.688 nan 8.300 nan 0.000 0.599 118 A N 2.917 125.822 122.820 0.141 0.000 2.167 118 A HA 0.085 4.405 4.320 -0.000 0.000 0.214 118 A C 0.319 177.928 177.584 0.041 0.000 1.151 118 A CA 0.326 52.397 52.037 0.057 0.000 0.735 118 A CB -1.112 17.955 19.000 0.111 0.000 0.802 118 A HN 0.543 nan 8.150 nan 0.000 0.467 119 F N -2.350 117.733 119.950 0.221 0.000 2.470 119 F HA 0.765 5.292 4.527 -0.000 0.000 0.329 119 F C 0.586 176.575 175.800 0.315 0.000 1.072 119 F CA -1.329 56.779 58.000 0.180 0.000 0.989 119 F CB 0.349 39.406 39.000 0.096 0.000 1.193 119 F HN 0.002 nan 8.300 nan 0.000 0.481 120 G N -0.263 108.766 108.800 0.382 0.000 2.562 120 G HA2 0.417 4.377 3.960 -0.000 0.000 0.275 120 G HA3 0.417 4.377 3.960 -0.000 0.000 0.275 120 G C 0.440 175.288 174.900 -0.086 0.000 1.196 120 G CA -0.638 44.581 45.100 0.198 0.000 0.908 120 G HN 1.168 nan 8.290 nan 0.000 0.524 121 G N -0.958 107.446 108.800 -0.660 0.000 3.523 121 G HA2 0.187 4.147 3.960 -0.000 0.000 0.270 121 G HA3 0.187 4.147 3.960 -0.000 0.000 0.270 121 G C 0.466 174.890 174.900 -0.793 0.000 1.134 121 G CA -0.372 43.844 45.100 -1.473 0.000 0.825 121 G HN 0.816 nan 8.290 nan 0.000 0.534 122 N N -1.329 117.096 118.700 -0.458 0.000 2.467 122 N HA 0.196 4.935 4.740 -0.000 0.000 0.262 122 N C 0.752 176.100 175.510 -0.270 0.000 1.234 122 N CA -0.669 52.130 53.050 -0.420 0.000 0.952 122 N CB 0.771 39.130 38.487 -0.213 0.000 1.158 122 N HN 0.037 nan 8.380 nan 0.000 0.463 123 Y N -0.270 119.952 120.300 -0.130 0.000 2.114 123 Y HA -0.218 4.332 4.550 -0.000 0.000 0.282 123 Y C 1.651 177.518 175.900 -0.056 0.000 1.165 123 Y CA 1.461 59.513 58.100 -0.081 0.000 1.148 123 Y CB -0.570 37.858 38.460 -0.052 0.000 0.972 123 Y HN 0.578 nan 8.280 nan 0.000 0.504 124 D N -0.425 120.054 120.400 0.131 0.000 2.104 124 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 124 D C 2.309 178.625 176.300 0.028 0.000 0.994 124 D CA 1.426 55.468 54.000 0.071 0.000 0.830 124 D CB -0.292 40.546 40.800 0.063 0.000 0.959 124 D HN 0.091 nan 8.370 nan 0.000 0.452 125 R N 0.709 121.214 120.500 0.009 0.000 2.081 125 R HA 0.005 4.344 4.340 -0.000 0.000 0.235 125 R C 2.293 178.561 176.300 -0.054 0.000 1.131 125 R CA 1.008 57.101 56.100 -0.011 0.000 0.960 125 R CB -0.821 29.494 30.300 0.025 0.000 0.856 125 R HN 0.206 nan 8.270 nan 0.000 0.436 126 L N 0.116 121.314 121.223 -0.041 0.000 2.093 126 L HA -0.094 4.245 4.340 -0.000 0.000 0.208 126 L C 2.250 179.102 176.870 -0.029 0.000 1.085 126 L CA 1.587 56.404 54.840 -0.039 0.000 0.755 126 L CB -0.452 41.617 42.059 0.017 0.000 0.904 126 L HN 0.307 nan 8.230 nan 0.000 0.435 127 E N -0.380 119.821 120.200 0.002 0.000 2.077 127 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 127 E C 2.188 178.769 176.600 -0.032 0.000 0.989 127 E CA 0.913 57.310 56.400 -0.006 0.000 0.800 127 E CB -0.102 29.604 29.700 0.010 0.000 0.746 127 E HN 0.384 nan 8.360 nan 0.000 0.452 128 Q N 1.042 120.819 119.800 -0.038 0.000 2.061 128 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 128 Q C 2.244 178.195 176.000 -0.082 0.000 0.984 128 Q CA 1.314 57.088 55.803 -0.049 0.000 0.846 128 Q CB -0.146 28.567 28.738 -0.042 0.000 0.902 128 Q HN 0.352 nan 8.270 nan 0.000 0.421 129 L N 0.147 121.290 121.223 -0.133 0.000 2.083 129 L HA -0.136 4.203 4.340 -0.000 0.000 0.209 129 L C 2.542 179.331 176.870 -0.135 0.000 1.083 129 L CA 1.073 55.800 54.840 -0.188 0.000 0.752 129 L CB -0.606 41.238 42.059 -0.358 0.000 0.899 129 L HN 0.174 nan 8.230 nan 0.000 0.433 130 A N -0.323 122.438 122.820 -0.099 0.000 2.066 130 A HA 0.127 4.447 4.320 -0.000 0.000 0.218 130 A C 1.876 179.428 177.584 -0.055 0.000 1.157 130 A CA 0.961 52.955 52.037 -0.071 0.000 0.670 130 A CB -0.607 18.365 19.000 -0.046 0.000 0.804 130 A HN 0.534 nan 8.150 nan 0.000 0.453 131 G N -1.219 107.551 108.800 -0.050 0.000 2.160 131 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.251 131 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.251 131 G C -0.184 174.699 174.900 -0.029 0.000 1.008 131 G CA 0.391 45.469 45.100 -0.037 0.000 0.724 131 G HN 0.564 nan 8.290 nan 0.000 0.514 132 N N -0.955 117.729 118.700 -0.027 0.000 2.367 132 N HA 0.458 5.198 4.740 -0.000 0.000 0.278 132 N C 0.063 175.562 175.510 -0.019 0.000 1.117 132 N CA -0.671 52.366 53.050 -0.022 0.000 0.867 132 N CB 1.605 40.079 38.487 -0.022 0.000 1.649 132 N HN 0.126 nan 8.380 nan 0.000 0.479 133 L N 1.650 122.861 121.223 -0.020 0.000 2.453 133 L HA 0.345 4.685 4.340 -0.000 0.000 0.261 133 L C 2.097 178.951 176.870 -0.028 0.000 1.179 133 L CA -0.396 54.431 54.840 -0.023 0.000 0.813 133 L CB 0.775 42.818 42.059 -0.027 0.000 1.110 133 L HN 0.432 nan 8.230 nan 0.000 0.466 134 R N 0.787 121.262 120.500 -0.041 0.000 2.117 134 R HA -0.171 4.169 4.340 -0.000 0.000 0.243 134 R C 1.762 178.032 176.300 -0.049 0.000 1.143 134 R CA 1.660 57.729 56.100 -0.053 0.000 0.968 134 R CB -0.128 30.105 30.300 -0.113 0.000 0.863 134 R HN 0.659 nan 8.270 nan 0.000 0.444 135 E N -0.027 120.143 120.200 -0.050 0.000 2.409 135 E HA -0.153 4.197 4.350 -0.000 0.000 0.198 135 E C 0.222 176.804 176.600 -0.030 0.000 1.024 135 E CA 0.999 57.374 56.400 -0.042 0.000 0.861 135 E CB -0.238 29.438 29.700 -0.040 0.000 0.788 135 E HN 0.520 nan 8.360 nan 0.000 0.521 136 N N 0.206 118.890 118.700 -0.027 0.000 2.235 136 N HA 0.273 5.012 4.740 -0.000 0.000 0.231 136 N C -0.578 174.921 175.510 -0.019 0.000 1.177 136 N CA -0.134 52.904 53.050 -0.021 0.000 0.874 136 N CB 0.887 39.362 38.487 -0.020 0.000 1.097 136 N HN 0.011 nan 8.380 nan 0.000 0.518 137 I N 1.299 121.858 120.570 -0.018 0.000 2.382 137 I HA 0.165 4.335 4.170 -0.000 0.000 0.285 137 I C -0.200 175.910 176.117 -0.012 0.000 1.007 137 I CA -0.617 60.675 61.300 -0.013 0.000 1.142 137 I CB 1.464 39.459 38.000 -0.008 0.000 1.289 137 I HN -0.000 nan 8.210 nan 0.000 0.453 138 E N 6.336 126.530 120.200 -0.011 0.000 2.392 138 E HA 0.361 4.711 4.350 -0.000 0.000 0.264 138 E C -0.858 175.738 176.600 -0.007 0.000 1.024 138 E CA -0.098 56.296 56.400 -0.011 0.000 0.903 138 E CB 1.098 30.792 29.700 -0.010 0.000 0.963 138 E HN 0.421 nan 8.360 nan 0.000 0.432 139 L N 1.400 122.618 121.223 -0.010 0.000 2.322 139 L HA 0.800 5.140 4.340 -0.000 0.000 0.269 139 L C 0.509 177.366 176.870 -0.021 0.000 1.012 139 L CA -0.593 54.242 54.840 -0.009 0.000 0.815 139 L CB 1.889 43.943 42.059 -0.009 0.000 1.295 139 L HN 0.792 nan 8.230 nan 0.000 0.438 140 G N 0.606 109.388 108.800 -0.030 0.000 2.369 140 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.295 140 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.295 140 G C -0.357 174.523 174.900 -0.033 0.000 1.298 140 G CA -0.187 44.883 45.100 -0.050 0.000 0.940 140 G HN 0.547 nan 8.290 nan 0.000 0.536 141 N N -0.457 118.221 118.700 -0.036 0.000 2.188 141 N HA 0.000 4.740 4.740 -0.000 0.000 0.184 141 N C 2.399 177.915 175.510 0.011 0.000 1.018 141 N CA 2.984 56.035 53.050 0.002 0.000 0.858 141 N CB -0.390 38.095 38.487 -0.003 0.000 0.989 141 N HN 0.857 nan 8.380 nan 0.000 0.426 142 G N 0.518 109.316 108.800 -0.002 0.000 2.433 142 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.216 142 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.216 142 G C -0.662 174.243 174.900 0.008 0.000 1.186 142 G CA 0.513 45.613 45.100 0.001 0.000 0.779 142 G HN 0.346 nan 8.290 nan 0.000 0.543 143 P HA -0.101 nan 4.420 nan 0.000 0.216 143 P C 1.980 179.292 177.300 0.020 0.000 1.153 143 P CA 0.621 63.726 63.100 0.009 0.000 0.858 143 P CB -0.058 31.645 31.700 0.005 0.000 0.789 144 L N 0.026 121.271 121.223 0.037 0.000 2.109 144 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 144 L C 2.294 179.194 176.870 0.051 0.000 1.086 144 L CA 1.903 56.782 54.840 0.064 0.000 0.760 144 L CB -1.382 40.748 42.059 0.119 0.000 0.910 144 L HN -0.143 nan 8.230 nan 0.000 0.437 145 E N 0.184 120.407 120.200 0.038 0.000 2.070 145 E HA -0.279 4.071 4.350 -0.000 0.000 0.197 145 E C 1.992 178.603 176.600 0.019 0.000 1.004 145 E CA 2.145 58.558 56.400 0.022 0.000 0.805 145 E CB -0.230 29.483 29.700 0.021 0.000 0.744 145 E HN 0.638 nan 8.360 nan 0.000 0.451 146 E N -0.202 120.010 120.200 0.019 0.000 2.106 146 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 146 E C 2.070 178.673 176.600 0.006 0.000 0.984 146 E CA 0.965 57.376 56.400 0.018 0.000 0.806 146 E CB -0.235 29.471 29.700 0.011 0.000 0.750 146 E HN 0.428 nan 8.360 nan 0.000 0.458 147 A N 1.064 123.881 122.820 -0.006 0.000 1.933 147 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 147 A C 2.170 179.721 177.584 -0.054 0.000 1.175 147 A CA 1.034 53.047 52.037 -0.042 0.000 0.628 147 A CB -0.550 18.434 19.000 -0.027 0.000 0.814 147 A HN 0.135 nan 8.150 nan 0.000 0.444 148 I N -0.349 120.210 120.570 -0.018 0.000 2.179 148 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 148 I C 2.720 178.833 176.117 -0.006 0.000 1.088 148 I CA 1.490 62.779 61.300 -0.018 0.000 1.357 148 I CB -0.348 37.649 38.000 -0.006 0.000 1.051 148 I HN 0.220 nan 8.210 nan 0.000 0.409 149 S N 0.679 116.385 115.700 0.010 0.000 2.370 149 S HA -0.218 4.252 4.470 -0.000 0.000 0.226 149 S C 2.252 176.950 174.600 0.162 0.000 1.033 149 S CA 1.461 59.703 58.200 0.069 0.000 1.011 149 S CB -0.427 62.854 63.200 0.135 0.000 0.852 149 S HN 0.558 nan 8.310 nan 0.000 0.457 150 A N 1.149 124.024 122.820 0.090 0.000 1.877 150 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 150 A C 2.063 179.658 177.584 0.018 0.000 1.186 150 A CA 1.287 53.366 52.037 0.070 0.000 0.620 150 A CB -0.713 18.265 19.000 -0.037 0.000 0.822 150 A HN 0.381 nan 8.150 nan 0.000 0.443 151 L N -1.967 119.185 121.223 -0.118 0.000 2.042 151 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 151 L C 2.404 179.337 176.870 0.104 0.000 1.076 151 L CA 1.978 56.692 54.840 -0.211 0.000 0.749 151 L CB -1.003 40.728 42.059 -0.547 0.000 0.893 151 L HN 0.599 nan 8.230 nan 0.000 0.432 152 Y N -1.452 118.818 120.300 -0.051 0.000 2.181 152 Y HA -0.294 4.256 4.550 -0.000 0.000 0.288 152 Y C 1.904 177.723 175.900 -0.137 0.000 1.146 152 Y CA 1.614 59.640 58.100 -0.124 0.000 1.164 152 Y CB -0.160 38.086 38.460 -0.358 0.000 0.982 152 Y HN 0.166 nan 8.280 nan 0.000 0.515 153 Y N -1.660 118.763 120.300 0.206 0.000 2.490 153 Y HA -0.029 4.521 4.550 -0.000 0.000 0.281 153 Y C 1.758 177.705 175.900 0.078 0.000 1.174 153 Y CA -0.165 58.006 58.100 0.119 0.000 1.295 153 Y CB -0.929 37.618 38.460 0.145 0.000 1.062 153 Y HN 0.260 nan 8.280 nan 0.000 0.522 154 Y N 1.178 121.525 120.300 0.078 0.000 2.165 154 Y HA -0.314 4.236 4.550 -0.000 0.000 0.286 154 Y C 2.617 178.521 175.900 0.006 0.000 1.155 154 Y CA 1.757 59.859 58.100 0.003 0.000 1.164 154 Y CB -0.488 37.919 38.460 -0.088 0.000 0.978 154 Y HN 0.162 nan 8.280 nan 0.000 0.513 155 S N -1.819 113.874 115.700 -0.011 0.000 2.474 155 S HA -0.119 4.351 4.470 -0.000 0.000 0.235 155 S C 1.550 176.103 174.600 -0.079 0.000 0.997 155 S CA 1.177 59.358 58.200 -0.032 0.000 0.949 155 S CB -1.083 62.190 63.200 0.123 0.000 0.766 155 S HN 0.584 nan 8.310 nan 0.000 0.517 156 T N -3.311 111.221 114.554 -0.036 0.000 3.105 156 T HA 0.577 4.927 4.350 -0.000 0.000 0.253 156 T C 1.441 176.122 174.700 -0.032 0.000 1.047 156 T CA 0.326 62.422 62.100 -0.007 0.000 0.944 156 T CB 0.122 69.029 68.868 0.065 0.000 1.016 156 T HN 1.068 nan 8.240 nan 0.000 0.544 157 G N 0.530 109.274 108.800 -0.093 0.000 2.175 157 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.244 157 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.244 157 G C 1.015 175.890 174.900 -0.041 0.000 0.982 157 G CA -0.063 44.980 45.100 -0.096 0.000 0.641 157 G HN 0.879 nan 8.290 nan 0.000 0.527 158 G N -0.739 108.066 108.800 0.007 0.000 2.650 158 G HA2 0.353 4.313 3.960 -0.000 0.000 0.214 158 G HA3 0.353 4.313 3.960 -0.000 0.000 0.214 158 G C 0.560 175.485 174.900 0.042 0.000 1.136 158 G CA 1.515 46.616 45.100 0.001 0.000 0.789 158 G HN 0.749 nan 8.290 nan 0.000 0.536 159 T N 1.215 115.829 114.554 0.099 0.000 2.791 159 T HA 0.419 4.769 4.350 -0.000 0.000 0.288 159 T C -0.232 174.559 174.700 0.151 0.000 0.999 159 T CA -0.413 61.771 62.100 0.139 0.000 0.952 159 T CB 1.981 70.983 68.868 0.223 0.000 0.938 159 T HN 0.195 nan 8.240 nan 0.000 0.444 160 Q N 1.618 121.463 119.800 0.075 0.000 2.394 160 Q HA 0.237 4.577 4.340 -0.000 0.000 0.248 160 Q C 1.187 177.224 176.000 0.061 0.000 0.992 160 Q CA -0.626 55.215 55.803 0.063 0.000 0.888 160 Q CB 0.874 29.622 28.738 0.017 0.000 1.257 160 Q HN 0.474 nan 8.270 nan 0.000 0.462 161 L N 4.048 125.307 121.223 0.061 0.000 2.042 161 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 161 L C -1.031 175.775 176.870 -0.106 0.000 1.076 161 L CA 2.118 56.949 54.840 -0.015 0.000 0.749 161 L CB -1.046 41.001 42.059 -0.020 0.000 0.893 161 L HN 0.588 nan 8.230 nan 0.000 0.432 162 P HA -0.108 nan 4.420 nan 0.000 0.216 162 P C 1.541 178.784 177.300 -0.095 0.000 1.150 162 P CA 1.738 64.783 63.100 -0.091 0.000 0.837 162 P CB -0.129 31.534 31.700 -0.062 0.000 0.786 163 T N -0.376 114.129 114.554 -0.081 0.000 2.821 163 T HA -0.103 4.246 4.350 -0.000 0.000 0.267 163 T C 1.658 176.257 174.700 -0.169 0.000 1.046 163 T CA 0.771 62.818 62.100 -0.089 0.000 1.139 163 T CB -0.823 68.015 68.868 -0.050 0.000 0.871 163 T HN 0.002 nan 8.240 nan 0.000 0.454 164 L N 1.440 122.525 121.223 -0.231 0.000 2.017 164 L HA 0.065 4.405 4.340 -0.000 0.000 0.208 164 L C 2.610 179.162 176.870 -0.530 0.000 1.073 164 L CA 1.848 56.398 54.840 -0.484 0.000 0.745 164 L CB -0.899 40.796 42.059 -0.606 0.000 0.894 164 L HN 0.215 nan 8.230 nan 0.000 0.432 165 A N -0.476 122.192 122.820 -0.253 0.000 1.902 165 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 165 A C 2.535 180.108 177.584 -0.018 0.000 1.181 165 A CA 1.759 53.768 52.037 -0.047 0.000 0.623 165 A CB -0.689 18.247 19.000 -0.106 0.000 0.818 165 A HN 0.504 nan 8.150 nan 0.000 0.443 166 R N -0.176 120.280 120.500 -0.073 0.000 2.091 166 R HA -0.118 4.222 4.340 -0.000 0.000 0.238 166 R C 2.230 178.506 176.300 -0.039 0.000 1.136 166 R CA 1.858 57.934 56.100 -0.040 0.000 0.959 166 R CB -0.287 29.983 30.300 -0.051 0.000 0.856 166 R HN 0.490 nan 8.270 nan 0.000 0.437 167 S N 0.199 115.819 115.700 -0.132 0.000 2.368 167 S HA -0.080 4.390 4.470 -0.000 0.000 0.224 167 S C 1.521 176.080 174.600 -0.068 0.000 1.029 167 S CA 1.069 59.176 58.200 -0.155 0.000 0.988 167 S CB -0.265 62.761 63.200 -0.290 0.000 0.838 167 S HN 0.239 nan 8.310 nan 0.000 0.462 168 F N 1.737 121.684 119.950 -0.005 0.000 2.134 168 F HA -0.009 4.518 4.527 -0.000 0.000 0.299 168 F C 2.050 177.886 175.800 0.060 0.000 1.097 168 F CA 0.119 58.157 58.000 0.063 0.000 1.264 168 F CB -0.920 38.184 39.000 0.174 0.000 1.001 168 F HN 0.154 nan 8.300 nan 0.000 0.479 169 I N -0.383 120.326 120.570 0.231 0.000 2.208 169 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 169 I C 2.335 178.533 176.117 0.136 0.000 1.097 169 I CA 1.366 62.766 61.300 0.166 0.000 1.363 169 I CB -0.444 37.626 38.000 0.115 0.000 1.051 169 I HN 0.072 nan 8.210 nan 0.000 0.413 170 I N -0.189 120.441 120.570 0.101 0.000 2.202 170 I HA -0.328 3.842 4.170 -0.000 0.000 0.242 170 I C 2.673 178.859 176.117 0.116 0.000 1.091 170 I CA 1.234 62.583 61.300 0.083 0.000 1.368 170 I CB -0.421 37.608 38.000 0.049 0.000 1.058 170 I HN 0.337 nan 8.210 nan 0.000 0.410 171 C N 0.733 120.118 119.300 0.140 0.000 2.429 171 C HA -0.144 4.316 4.460 -0.000 0.000 0.277 171 C C 2.748 177.841 174.990 0.173 0.000 1.262 171 C CA 0.644 59.764 59.018 0.170 0.000 1.733 171 C CB -0.836 27.022 27.740 0.197 0.000 2.010 171 C HN 0.428 nan 8.230 nan 0.000 0.483 172 I N 0.437 121.107 120.570 0.167 0.000 2.226 172 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 172 I C 2.686 178.878 176.117 0.126 0.000 1.100 172 I CA 1.628 63.000 61.300 0.121 0.000 1.374 172 I CB -0.563 37.476 38.000 0.065 0.000 1.057 172 I HN 0.479 nan 8.210 nan 0.000 0.413 173 Q N 0.016 119.905 119.800 0.149 0.000 2.119 173 Q HA -0.120 4.220 4.340 -0.000 0.000 0.201 173 Q C 2.222 178.296 176.000 0.122 0.000 0.972 173 Q CA 1.316 57.199 55.803 0.133 0.000 0.847 173 Q CB -0.073 28.726 28.738 0.102 0.000 0.903 173 Q HN 0.528 nan 8.270 nan 0.000 0.433 174 M N -0.542 119.141 119.600 0.137 0.000 2.562 174 M HA 0.007 4.487 4.480 -0.000 0.000 0.257 174 M C 1.345 177.781 176.300 0.227 0.000 1.099 174 M CA 0.970 56.379 55.300 0.182 0.000 1.099 174 M CB 0.294 32.994 32.600 0.166 0.000 1.427 174 M HN 0.216 nan 8.290 nan 0.000 0.489 175 I N -2.169 118.493 120.570 0.155 0.000 3.632 175 I HA -0.010 4.160 4.170 -0.000 0.000 0.246 175 I C 2.149 178.257 176.117 -0.016 0.000 1.125 175 I CA 0.225 61.575 61.300 0.084 0.000 1.519 175 I CB -0.185 37.924 38.000 0.183 0.000 1.555 175 I HN -0.039 nan 8.210 nan 0.000 0.452 176 S N 0.905 116.612 115.700 0.012 0.000 2.348 176 S HA -0.162 4.308 4.470 -0.000 0.000 0.221 176 S C 1.511 176.055 174.600 -0.094 0.000 1.033 176 S CA 1.551 59.718 58.200 -0.056 0.000 1.010 176 S CB -0.293 62.878 63.200 -0.049 0.000 0.891 176 S HN 0.368 nan 8.310 nan 0.000 0.442 177 D N 1.480 121.879 120.400 -0.001 0.000 2.183 177 D HA 0.081 4.721 4.640 -0.000 0.000 0.203 177 D C 2.097 178.473 176.300 0.128 0.000 0.969 177 D CA 0.960 55.004 54.000 0.072 0.000 0.842 177 D CB -0.310 40.583 40.800 0.156 0.000 0.957 177 D HN 0.371 nan 8.370 nan 0.000 0.484 178 A N 1.265 124.135 122.820 0.084 0.000 1.933 178 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 178 A C 2.332 179.902 177.584 -0.024 0.000 1.175 178 A CA 1.951 54.033 52.037 0.076 0.000 0.628 178 A CB -0.523 18.540 19.000 0.105 0.000 0.814 178 A HN 0.229 nan 8.150 nan 0.000 0.444 179 A N -0.176 122.577 122.820 -0.112 0.000 1.902 179 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 179 A C 2.231 179.727 177.584 -0.146 0.000 1.181 179 A CA 1.498 53.439 52.037 -0.160 0.000 0.623 179 A CB -0.421 18.465 19.000 -0.191 0.000 0.818 179 A HN 0.547 nan 8.150 nan 0.000 0.443 180 R N -2.253 118.113 120.500 -0.223 0.000 2.115 180 R HA 0.041 4.381 4.340 -0.000 0.000 0.230 180 R C -0.688 175.335 176.300 -0.460 0.000 1.111 180 R CA 0.681 56.513 56.100 -0.447 0.000 0.976 180 R CB -0.065 29.661 30.300 -0.957 0.000 0.870 180 R HN 0.473 nan 8.270 nan 0.000 0.445 181 F N -0.253 119.698 119.950 0.002 0.000 2.539 181 F HA 0.209 4.736 4.527 -0.000 0.000 0.328 181 F C 0.609 176.457 175.800 0.080 0.000 1.148 181 F CA -0.937 57.112 58.000 0.081 0.000 0.940 181 F CB 2.060 41.126 39.000 0.111 0.000 1.194 181 F HN -0.310 nan 8.300 nan 0.000 0.438 182 Q N 1.349 121.295 119.800 0.243 0.000 2.181 182 Q HA -0.236 4.104 4.340 -0.000 0.000 0.205 182 Q C 1.748 177.866 176.000 0.197 0.000 0.980 182 Q CA 1.725 57.629 55.803 0.168 0.000 0.862 182 Q CB -0.345 28.471 28.738 0.131 0.000 0.905 182 Q HN 0.806 nan 8.270 nan 0.000 0.429 183 Y N 0.389 120.773 120.300 0.140 0.000 2.181 183 Y HA -0.194 4.356 4.550 -0.000 0.000 0.288 183 Y C 1.674 177.605 175.900 0.051 0.000 1.146 183 Y CA 1.452 59.592 58.100 0.068 0.000 1.164 183 Y CB 0.040 38.513 38.460 0.020 0.000 0.982 183 Y HN 0.060 nan 8.280 nan 0.000 0.515 184 I N -0.008 120.705 120.570 0.238 0.000 2.286 184 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 184 I C 2.479 178.649 176.117 0.089 0.000 1.104 184 I CA 1.564 62.939 61.300 0.126 0.000 1.397 184 I CB -0.506 37.596 38.000 0.170 0.000 1.072 184 I HN 0.315 nan 8.210 nan 0.000 0.417 185 E N 1.470 121.748 120.200 0.130 0.000 2.070 185 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 185 E C 2.250 178.924 176.600 0.125 0.000 1.004 185 E CA 1.676 58.174 56.400 0.164 0.000 0.805 185 E CB -0.241 29.509 29.700 0.083 0.000 0.744 185 E HN 0.511 nan 8.360 nan 0.000 0.451 186 G N 0.814 109.622 108.800 0.013 0.000 2.418 186 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 186 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 186 G C 1.412 176.249 174.900 -0.105 0.000 1.158 186 G CA 0.692 45.759 45.100 -0.055 0.000 0.771 186 G HN 0.273 nan 8.290 nan 0.000 0.545 187 E N -0.172 119.921 120.200 -0.178 0.000 2.153 187 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 187 E C 2.582 179.130 176.600 -0.087 0.000 0.988 187 E CA 0.755 57.061 56.400 -0.157 0.000 0.811 187 E CB -0.135 29.456 29.700 -0.182 0.000 0.746 187 E HN 0.333 nan 8.360 nan 0.000 0.466 188 M N -0.017 119.546 119.600 -0.063 0.000 2.236 188 M HA -0.034 4.446 4.480 -0.000 0.000 0.266 188 M C 2.080 178.241 176.300 -0.232 0.000 1.070 188 M CA 1.089 56.293 55.300 -0.160 0.000 1.137 188 M CB -0.811 31.669 32.600 -0.199 0.000 1.378 188 M HN -0.001 nan 8.290 nan 0.000 0.426 189 R N -0.337 120.109 120.500 -0.090 0.000 2.091 189 R HA -0.118 4.222 4.340 -0.000 0.000 0.238 189 R C 2.228 178.474 176.300 -0.091 0.000 1.136 189 R CA 1.976 58.045 56.100 -0.052 0.000 0.959 189 R CB -0.756 29.574 30.300 0.050 0.000 0.856 189 R HN 0.354 nan 8.270 nan 0.000 0.437 190 T N 0.468 114.990 114.554 -0.053 0.000 2.684 190 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 190 T C 1.767 176.486 174.700 0.031 0.000 1.036 190 T CA 1.383 63.493 62.100 0.016 0.000 1.148 190 T CB -0.150 68.762 68.868 0.073 0.000 0.863 190 T HN 0.283 nan 8.240 nan 0.000 0.436 191 R N 0.242 120.731 120.500 -0.018 0.000 2.096 191 R HA 0.050 4.390 4.340 -0.000 0.000 0.235 191 R C 2.400 178.667 176.300 -0.055 0.000 1.127 191 R CA 1.178 57.270 56.100 -0.014 0.000 0.968 191 R CB -0.418 29.850 30.300 -0.054 0.000 0.861 191 R HN 0.408 nan 8.270 nan 0.000 0.440 192 I N -0.057 120.436 120.570 -0.127 0.000 2.286 192 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 192 I C 2.689 178.713 176.117 -0.156 0.000 1.104 192 I CA 0.923 62.146 61.300 -0.128 0.000 1.397 192 I CB -0.222 37.686 38.000 -0.154 0.000 1.072 192 I HN 0.126 nan 8.210 nan 0.000 0.417 193 R N 0.596 120.937 120.500 -0.264 0.000 2.091 193 R HA -0.209 4.131 4.340 -0.000 0.000 0.238 193 R C 1.719 177.669 176.300 -0.582 0.000 1.136 193 R CA 1.907 57.719 56.100 -0.480 0.000 0.959 193 R CB -0.129 29.722 30.300 -0.749 0.000 0.856 193 R HN 0.311 nan 8.270 nan 0.000 0.437 194 Y N -0.239 120.045 120.300 -0.027 0.000 2.457 194 Y HA 0.200 4.750 4.550 -0.000 0.000 0.263 194 Y C 0.379 176.262 175.900 -0.028 0.000 1.164 194 Y CA -0.222 57.863 58.100 -0.025 0.000 1.274 194 Y CB -0.130 38.314 38.460 -0.026 0.000 1.097 194 Y HN 0.146 nan 8.280 nan 0.000 0.523 195 N N 1.661 120.376 118.700 0.026 0.000 2.714 195 N HA -0.226 4.514 4.740 -0.000 0.000 0.252 195 N C -1.247 174.282 175.510 0.032 0.000 1.014 195 N CA 0.326 53.382 53.050 0.010 0.000 0.735 195 N CB -0.496 37.988 38.487 -0.006 0.000 0.924 195 N HN 0.081 nan 8.380 nan 0.000 0.540 196 R N 1.143 121.673 120.500 0.050 0.000 2.435 196 R HA 0.294 4.634 4.340 -0.000 0.000 0.308 196 R C 0.125 176.435 176.300 0.017 0.000 0.975 196 R CA -0.653 55.470 56.100 0.039 0.000 0.867 196 R CB 1.050 31.386 30.300 0.061 0.000 1.171 196 R HN 0.453 nan 8.270 nan 0.000 0.470 197 R N 0.484 120.985 120.500 0.002 0.000 2.490 197 R HA 0.588 4.928 4.340 -0.000 0.000 0.278 197 R C -0.518 175.778 176.300 -0.008 0.000 1.069 197 R CA -0.360 55.736 56.100 -0.007 0.000 1.080 197 R CB 0.908 31.203 30.300 -0.008 0.000 1.030 197 R HN 0.631 nan 8.270 nan 0.000 0.491 198 S N 0.493 116.186 115.700 -0.012 0.000 2.558 198 S HA 0.556 5.026 4.470 -0.000 0.000 0.277 198 S C -0.751 173.840 174.600 -0.016 0.000 1.143 198 S CA -0.826 57.366 58.200 -0.014 0.000 0.865 198 S CB 1.199 64.391 63.200 -0.014 0.000 1.102 198 S HN 0.958 nan 8.310 nan 0.000 0.454 199 A N 2.499 125.309 122.820 -0.017 0.000 2.425 199 A HA 0.685 5.005 4.320 -0.000 0.000 0.242 199 A C -2.217 175.353 177.584 -0.023 0.000 1.077 199 A CA -1.199 50.826 52.037 -0.020 0.000 0.781 199 A CB -0.737 18.250 19.000 -0.021 0.000 1.020 199 A HN 0.709 nan 8.150 nan 0.000 0.494 200 P HA 0.182 nan 4.420 nan 0.000 0.271 200 P C -0.897 176.385 177.300 -0.030 0.000 1.216 200 P CA -0.131 62.951 63.100 -0.030 0.000 0.771 200 P CB 0.617 32.292 31.700 -0.043 0.000 0.864 201 D N 3.552 123.942 120.400 -0.017 0.000 2.411 201 D HA 0.162 4.801 4.640 -0.000 0.000 0.251 201 D C -1.878 174.408 176.300 -0.025 0.000 1.201 201 D CA -1.863 52.128 54.000 -0.014 0.000 0.996 201 D CB -0.709 40.092 40.800 0.002 0.000 1.101 201 D HN 0.096 nan 8.370 nan 0.000 0.504 202 P HA -0.151 nan 4.420 nan 0.000 0.219 202 P C 1.301 178.562 177.300 -0.065 0.000 1.146 202 P CA 1.685 64.758 63.100 -0.045 0.000 0.808 202 P CB -0.080 31.601 31.700 -0.032 0.000 0.779 203 S N -1.520 114.150 115.700 -0.050 0.000 2.383 203 S HA -0.108 4.362 4.470 -0.000 0.000 0.227 203 S C 1.942 176.463 174.600 -0.131 0.000 1.026 203 S CA 1.312 59.442 58.200 -0.116 0.000 0.981 203 S CB -1.613 61.538 63.200 -0.082 0.000 0.818 203 S HN -0.031 nan 8.310 nan 0.000 0.472 204 V N 2.203 122.105 119.914 -0.020 0.000 2.323 204 V HA -0.067 4.052 4.120 -0.000 0.000 0.244 204 V C 2.590 178.595 176.094 -0.149 0.000 1.041 204 V CA 1.313 63.585 62.300 -0.047 0.000 1.025 204 V CB -0.662 31.162 31.823 0.003 0.000 0.656 204 V HN 0.442 nan 8.190 nan 0.000 0.451 205 I N 1.409 121.900 120.570 -0.131 0.000 2.226 205 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 205 I C 2.814 178.831 176.117 -0.165 0.000 1.100 205 I CA 2.441 63.640 61.300 -0.168 0.000 1.374 205 I CB -1.701 36.219 38.000 -0.134 0.000 1.057 205 I HN 0.554 nan 8.210 nan 0.000 0.413 206 T N -0.707 113.763 114.554 -0.139 0.000 2.867 206 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 206 T C 2.077 176.697 174.700 -0.132 0.000 1.057 206 T CA 0.777 62.810 62.100 -0.110 0.000 1.136 206 T CB -0.690 68.127 68.868 -0.085 0.000 0.874 206 T HN 0.230 nan 8.240 nan 0.000 0.466 207 L N 0.733 121.799 121.223 -0.262 0.000 2.017 207 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 207 L C 3.064 179.767 176.870 -0.278 0.000 1.073 207 L CA 1.836 56.412 54.840 -0.440 0.000 0.745 207 L CB -0.597 40.881 42.059 -0.968 0.000 0.894 207 L HN 0.350 nan 8.230 nan 0.000 0.432 208 E N 0.055 120.121 120.200 -0.224 0.000 2.085 208 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 208 E C 1.843 178.550 176.600 0.178 0.000 0.994 208 E CA 1.367 57.782 56.400 0.025 0.000 0.801 208 E CB -0.164 29.428 29.700 -0.181 0.000 0.743 208 E HN 0.463 nan 8.360 nan 0.000 0.453 209 N N 0.004 118.730 118.700 0.043 0.000 2.396 209 N HA -0.035 4.705 4.740 -0.000 0.000 0.180 209 N C 1.152 176.774 175.510 0.186 0.000 1.028 209 N CA 0.699 53.818 53.050 0.115 0.000 0.893 209 N CB 0.175 38.674 38.487 0.020 0.000 0.967 209 N HN -0.051 nan 8.380 nan 0.000 0.440 210 S N -0.722 115.097 115.700 0.198 0.000 2.540 210 S HA 0.048 4.518 4.470 -0.000 0.000 0.218 210 S C 1.133 175.927 174.600 0.322 0.000 0.977 210 S CA -0.682 57.638 58.200 0.200 0.000 0.918 210 S CB 0.190 63.469 63.200 0.131 0.000 0.806 210 S HN 0.458 nan 8.310 nan 0.000 0.496 211 W N 3.131 124.599 121.300 0.279 0.000 2.338 211 W HA -0.093 4.566 4.660 -0.000 0.000 0.304 211 W C 2.077 178.684 176.519 0.146 0.000 1.212 211 W CA 1.606 59.142 57.345 0.317 0.000 1.264 211 W CB -0.899 28.773 29.460 0.354 0.000 1.142 211 W HN 0.282 nan 8.180 nan 0.000 0.512 212 G N -0.056 108.811 108.800 0.112 0.000 2.418 212 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.217 212 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.217 212 G C 1.540 176.337 174.900 -0.171 0.000 1.158 212 G CA 1.153 46.155 45.100 -0.163 0.000 0.771 212 G HN 0.245 nan 8.290 nan 0.000 0.545 213 R N 0.016 120.481 120.500 -0.058 0.000 2.092 213 R HA 0.172 4.512 4.340 -0.000 0.000 0.231 213 R C 2.561 178.771 176.300 -0.148 0.000 1.119 213 R CA 0.783 56.828 56.100 -0.091 0.000 0.970 213 R CB -0.522 29.758 30.300 -0.033 0.000 0.864 213 R HN 0.393 nan 8.270 nan 0.000 0.440 214 L N -0.395 120.782 121.223 -0.076 0.000 2.046 214 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 214 L C 2.289 179.052 176.870 -0.179 0.000 1.077 214 L CA 1.522 56.324 54.840 -0.063 0.000 0.747 214 L CB -0.431 41.705 42.059 0.127 0.000 0.896 214 L HN 0.208 nan 8.230 nan 0.000 0.432 215 S N -0.663 114.863 115.700 -0.290 0.000 2.353 215 S HA -0.201 4.269 4.470 -0.000 0.000 0.222 215 S C 1.998 176.423 174.600 -0.291 0.000 1.035 215 S CA 2.013 59.998 58.200 -0.357 0.000 1.025 215 S CB -0.417 62.424 63.200 -0.600 0.000 0.902 215 S HN 0.473 nan 8.310 nan 0.000 0.440 216 T N 2.366 116.749 114.554 -0.285 0.000 2.746 216 T HA -0.017 4.333 4.350 -0.000 0.000 0.267 216 T C 2.147 176.670 174.700 -0.295 0.000 1.039 216 T CA 1.203 63.151 62.100 -0.254 0.000 1.142 216 T CB -0.546 68.197 68.868 -0.209 0.000 0.866 216 T HN 0.458 nan 8.240 nan 0.000 0.444 217 A N 1.052 123.622 122.820 -0.417 0.000 1.933 217 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 217 A C 2.298 179.506 177.584 -0.626 0.000 1.175 217 A CA 1.162 52.770 52.037 -0.715 0.000 0.628 217 A CB -0.778 17.450 19.000 -1.286 0.000 0.814 217 A HN 0.515 nan 8.150 nan 0.000 0.444 218 I N -0.715 119.637 120.570 -0.363 0.000 2.202 218 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 218 I C 2.753 178.842 176.117 -0.045 0.000 1.091 218 I CA 1.545 62.815 61.300 -0.051 0.000 1.368 218 I CB -0.364 37.659 38.000 0.038 0.000 1.058 218 I HN 0.414 nan 8.210 nan 0.000 0.410 219 Q N 0.296 120.029 119.800 -0.112 0.000 2.230 219 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 219 Q C 1.478 177.425 176.000 -0.089 0.000 0.963 219 Q CA 1.004 56.747 55.803 -0.100 0.000 0.866 219 Q CB 0.051 28.675 28.738 -0.189 0.000 0.931 219 Q HN 0.544 nan 8.270 nan 0.000 0.452 220 E N 0.765 120.894 120.200 -0.119 0.000 2.479 220 E HA 0.026 4.376 4.350 -0.000 0.000 0.193 220 E C 0.298 176.868 176.600 -0.050 0.000 1.049 220 E CA -0.038 56.308 56.400 -0.091 0.000 0.870 220 E CB 0.440 30.070 29.700 -0.116 0.000 0.944 220 E HN 0.186 nan 8.360 nan 0.000 0.492 221 S N 0.922 116.606 115.700 -0.026 0.000 2.576 221 S HA 0.062 4.531 4.470 -0.000 0.000 0.272 221 S C 0.122 174.759 174.600 0.062 0.000 1.352 221 S CA -0.524 57.706 58.200 0.049 0.000 1.021 221 S CB 0.514 63.788 63.200 0.122 0.000 0.887 221 S HN 0.013 nan 8.310 nan 0.000 0.542 222 N N 1.943 120.687 118.700 0.072 0.000 2.521 222 N HA 0.277 5.017 4.740 -0.000 0.000 0.236 222 N C -0.615 174.940 175.510 0.075 0.000 1.067 222 N CA -0.323 52.766 53.050 0.065 0.000 0.939 222 N CB 0.295 38.813 38.487 0.051 0.000 1.201 222 N HN 0.700 nan 8.380 nan 0.000 0.511 223 Q N 1.091 120.958 119.800 0.111 0.000 2.481 223 Q HA -0.278 4.062 4.340 -0.000 0.000 0.272 223 Q C 0.955 177.013 176.000 0.096 0.000 1.157 223 Q CA 0.717 56.613 55.803 0.155 0.000 0.935 223 Q CB -1.649 27.151 28.738 0.103 0.000 1.338 223 Q HN 1.003 nan 8.270 nan 0.000 0.494 224 G N -2.046 106.718 108.800 -0.061 0.000 2.232 224 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.226 224 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.226 224 G C 0.195 175.057 174.900 -0.064 0.000 0.996 224 G CA -0.139 44.769 45.100 -0.321 0.000 0.626 224 G HN 1.102 nan 8.290 nan 0.000 0.509 225 A N 1.139 123.975 122.820 0.026 0.000 2.362 225 A HA 0.678 4.998 4.320 -0.000 0.000 0.276 225 A C 0.065 177.799 177.584 0.249 0.000 1.153 225 A CA -0.342 51.736 52.037 0.069 0.000 0.813 225 A CB 0.098 19.124 19.000 0.042 0.000 1.081 225 A HN 0.495 nan 8.150 nan 0.000 0.507 226 F N 1.513 121.466 119.950 0.004 0.000 2.471 226 F HA 0.362 4.889 4.527 -0.000 0.000 0.353 226 F C 1.506 177.318 175.800 0.019 0.000 1.113 226 F CA -0.415 57.586 58.000 0.002 0.000 1.262 226 F CB 0.754 39.756 39.000 0.003 0.000 1.146 226 F HN 0.701 nan 8.300 nan 0.000 0.578 227 A N 2.085 125.005 122.820 0.166 0.000 1.968 227 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 227 A C 0.747 178.395 177.584 0.107 0.000 1.169 227 A CA 1.259 53.355 52.037 0.098 0.000 0.638 227 A CB -0.458 18.564 19.000 0.037 0.000 0.812 227 A HN 0.606 nan 8.150 nan 0.000 0.446 228 S N -0.420 115.348 115.700 0.112 0.000 2.538 228 S HA 0.651 5.121 4.470 -0.000 0.000 0.288 228 S C -3.201 171.490 174.600 0.152 0.000 1.108 228 S CA -1.639 56.622 58.200 0.103 0.000 0.971 228 S CB 2.164 65.388 63.200 0.040 0.000 1.041 228 S HN 0.109 nan 8.310 nan 0.000 0.483 229 P HA 0.419 nan 4.420 nan 0.000 0.274 229 P C -0.863 176.453 177.300 0.027 0.000 1.237 229 P CA -0.478 62.631 63.100 0.014 0.000 0.793 229 P CB 0.498 32.040 31.700 -0.262 0.000 0.977 230 I N 1.990 122.594 120.570 0.057 0.000 2.404 230 I HA 0.170 4.340 4.170 -0.000 0.000 0.293 230 I C 0.421 176.533 176.117 -0.010 0.000 0.992 230 I CA -0.826 60.505 61.300 0.052 0.000 1.149 230 I CB 1.544 39.629 38.000 0.142 0.000 1.315 230 I HN 0.124 nan 8.210 nan 0.000 0.446 231 Q N 6.973 126.768 119.800 -0.010 0.000 2.274 231 Q HA 0.564 4.904 4.340 -0.000 0.000 0.256 231 Q C -0.593 175.424 176.000 0.028 0.000 0.927 231 Q CA -0.247 55.551 55.803 -0.008 0.000 0.939 231 Q CB 2.175 30.904 28.738 -0.015 0.000 1.201 231 Q HN 0.569 nan 8.270 nan 0.000 0.426 232 L N 0.877 122.139 121.223 0.065 0.000 2.341 232 L HA 0.498 4.838 4.340 -0.000 0.000 0.267 232 L C 0.183 177.077 176.870 0.041 0.000 1.022 232 L CA -0.981 53.882 54.840 0.038 0.000 0.844 232 L CB 1.225 43.298 42.059 0.023 0.000 1.436 232 L HN 0.425 nan 8.230 nan 0.000 0.483 233 Q N -0.073 119.716 119.800 -0.018 0.000 2.377 233 Q HA 0.482 4.822 4.340 -0.000 0.000 0.271 233 Q C -1.135 174.832 176.000 -0.056 0.000 1.077 233 Q CA -0.833 54.964 55.803 -0.009 0.000 0.820 233 Q CB 2.965 31.690 28.738 -0.023 0.000 1.347 233 Q HN 0.400 nan 8.270 nan 0.000 0.444 234 R N 0.489 120.983 120.500 -0.010 0.000 2.652 234 R HA 0.242 4.582 4.340 -0.000 0.000 0.271 234 R C 1.158 177.447 176.300 -0.018 0.000 1.129 234 R CA -0.260 55.820 56.100 -0.033 0.000 1.200 234 R CB 0.555 30.874 30.300 0.031 0.000 1.146 234 R HN 0.542 nan 8.270 nan 0.000 0.581 235 R N 0.932 121.433 120.500 0.002 0.000 2.139 235 R HA -0.169 4.171 4.340 -0.000 0.000 0.243 235 R C 1.381 177.685 176.300 0.007 0.000 1.145 235 R CA 1.901 58.011 56.100 0.017 0.000 0.976 235 R CB -0.352 29.969 30.300 0.034 0.000 0.866 235 R HN 0.598 nan 8.270 nan 0.000 0.449 236 N N -0.410 118.296 118.700 0.010 0.000 2.449 236 N HA 0.017 4.757 4.740 -0.000 0.000 0.191 236 N C 0.958 176.471 175.510 0.005 0.000 1.161 236 N CA 0.941 53.996 53.050 0.008 0.000 0.863 236 N CB 0.621 39.115 38.487 0.012 0.000 0.980 236 N HN 0.297 nan 8.380 nan 0.000 0.458 237 G N -0.531 108.271 108.800 0.003 0.000 2.199 237 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.254 237 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.254 237 G C 0.162 175.067 174.900 0.010 0.000 0.982 237 G CA 0.437 45.537 45.100 0.000 0.000 0.632 237 G HN 0.884 nan 8.290 nan 0.000 0.529 238 S N -0.098 115.615 115.700 0.021 0.000 2.593 238 S HA 0.529 4.999 4.470 -0.000 0.000 0.269 238 S C 0.382 175.012 174.600 0.050 0.000 1.334 238 S CA 0.360 58.578 58.200 0.032 0.000 1.015 238 S CB 1.757 64.980 63.200 0.037 0.000 0.912 238 S HN 0.755 nan 8.310 nan 0.000 0.541 239 K N 0.560 120.988 120.400 0.046 0.000 2.350 239 K HA 0.262 4.582 4.320 -0.000 0.000 0.279 239 K C -1.469 175.194 176.600 0.105 0.000 1.027 239 K CA -0.398 55.921 56.287 0.054 0.000 0.969 239 K CB 0.233 32.743 32.500 0.017 0.000 0.954 239 K HN 0.639 nan 8.250 nan 0.000 0.474 240 F N 3.141 123.060 119.950 -0.052 0.000 2.496 240 F HA 0.281 4.808 4.527 -0.000 0.000 0.341 240 F C -1.047 174.694 175.800 -0.098 0.000 1.134 240 F CA -0.397 57.566 58.000 -0.060 0.000 0.968 240 F CB 1.504 40.463 39.000 -0.068 0.000 1.205 240 F HN 0.419 nan 8.300 nan 0.000 0.436 241 S N 4.544 120.001 115.700 -0.405 0.000 2.513 241 S HA 0.548 5.018 4.470 -0.000 0.000 0.276 241 S C -0.580 173.654 174.600 -0.611 0.000 1.254 241 S CA -0.634 57.287 58.200 -0.465 0.000 1.053 241 S CB 1.414 64.280 63.200 -0.557 0.000 0.958 241 S HN 0.398 nan 8.310 nan 0.000 0.491 242 V N 4.463 124.115 119.914 -0.436 0.000 2.347 242 V HA 0.276 4.396 4.120 -0.000 0.000 0.280 242 V C -0.675 175.085 176.094 -0.557 0.000 1.021 242 V CA -0.387 61.723 62.300 -0.317 0.000 0.847 242 V CB 0.661 32.488 31.823 0.005 0.000 0.990 242 V HN 0.972 nan 8.190 nan 0.000 0.444 243 Y N 1.188 121.270 120.300 -0.363 0.000 2.442 243 Y HA 0.400 4.950 4.550 -0.000 0.000 0.250 243 Y C 0.861 176.304 175.900 -0.762 0.000 1.113 243 Y CA -0.257 57.609 58.100 -0.389 0.000 1.273 243 Y CB 0.854 39.181 38.460 -0.221 0.000 1.138 243 Y HN 0.578 nan 8.280 nan 0.000 0.522 244 D N -1.250 118.603 120.400 -0.911 0.000 2.717 244 D HA 0.058 4.698 4.640 -0.000 0.000 0.223 244 D C 0.312 176.226 176.300 -0.643 0.000 1.240 244 D CA -0.150 53.419 54.000 -0.718 0.000 0.801 244 D CB 2.881 43.521 40.800 -0.268 0.000 1.556 244 D HN -0.108 nan 8.370 nan 0.000 0.462 245 V N 3.072 122.782 119.914 -0.340 0.000 2.568 245 V HA -0.233 3.887 4.120 -0.000 0.000 0.253 245 V C 2.215 178.274 176.094 -0.058 0.000 1.072 245 V CA 3.152 65.395 62.300 -0.094 0.000 1.084 245 V CB -0.416 31.337 31.823 -0.116 0.000 0.676 245 V HN 0.659 nan 8.190 nan 0.000 0.469 246 S N 0.158 115.810 115.700 -0.081 0.000 2.370 246 S HA -0.237 4.233 4.470 -0.000 0.000 0.226 246 S C 1.937 176.550 174.600 0.020 0.000 1.033 246 S CA 1.891 60.084 58.200 -0.011 0.000 1.011 246 S CB -0.762 62.429 63.200 -0.015 0.000 0.852 246 S HN 0.546 nan 8.310 nan 0.000 0.457 247 I N 1.236 121.814 120.570 0.014 0.000 2.830 247 I HA 0.159 4.329 4.170 -0.000 0.000 0.263 247 I C 1.693 177.857 176.117 0.078 0.000 1.230 247 I CA 0.732 62.076 61.300 0.073 0.000 1.480 247 I CB -0.259 37.824 38.000 0.137 0.000 1.095 247 I HN 0.321 nan 8.210 nan 0.000 0.455 248 L N -0.836 120.430 121.223 0.072 0.000 2.567 248 L HA 0.085 4.425 4.340 -0.000 0.000 0.225 248 L C 2.176 179.114 176.870 0.113 0.000 1.119 248 L CA 0.183 55.087 54.840 0.106 0.000 0.871 248 L CB -0.300 41.847 42.059 0.147 0.000 1.036 248 L HN 0.145 nan 8.230 nan 0.000 0.459 249 I N 1.112 121.738 120.570 0.093 0.000 2.208 249 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 249 I C -0.370 175.805 176.117 0.097 0.000 1.097 249 I CA 1.356 62.713 61.300 0.094 0.000 1.363 249 I CB -1.164 36.887 38.000 0.084 0.000 1.051 249 I HN 0.263 nan 8.210 nan 0.000 0.413 250 P HA 0.030 nan 4.420 nan 0.000 0.241 250 P C 1.352 178.738 177.300 0.144 0.000 1.191 250 P CA 1.175 64.338 63.100 0.104 0.000 0.771 250 P CB 0.114 31.870 31.700 0.093 0.000 0.929 251 I N -1.808 118.860 120.570 0.163 0.000 3.300 251 I HA 0.167 4.337 4.170 -0.000 0.000 0.279 251 I C 1.097 177.428 176.117 0.355 0.000 1.172 251 I CA -0.005 61.436 61.300 0.236 0.000 1.431 251 I CB 0.497 38.578 38.000 0.135 0.000 1.240 251 I HN -0.179 nan 8.210 nan 0.000 0.453 252 I N 0.874 121.606 120.570 0.271 0.000 2.354 252 I HA 0.408 4.578 4.170 -0.000 0.000 0.292 252 I C 0.805 176.969 176.117 0.078 0.000 0.989 252 I CA -0.144 61.262 61.300 0.176 0.000 1.188 252 I CB 1.844 39.941 38.000 0.162 0.000 1.342 252 I HN 0.027 nan 8.210 nan 0.000 0.457 253 A N 7.394 130.219 122.820 0.008 0.000 2.085 253 A HA 0.382 4.702 4.320 -0.000 0.000 0.208 253 A C -0.010 177.585 177.584 0.019 0.000 1.191 253 A CA 0.504 52.553 52.037 0.019 0.000 0.799 253 A CB 0.019 19.020 19.000 0.002 0.000 0.877 253 A HN 0.609 nan 8.150 nan 0.000 0.473 254 L N -4.406 116.835 121.223 0.030 0.000 2.540 254 L HA 0.818 5.157 4.340 -0.000 0.000 0.256 254 L C -0.915 176.096 176.870 0.236 0.000 1.001 254 L CA -0.720 54.181 54.840 0.102 0.000 0.843 254 L CB 1.287 43.398 42.059 0.086 0.000 1.436 254 L HN 0.033 nan 8.230 nan 0.000 0.410 255 M N 1.396 121.075 119.600 0.132 0.000 2.602 255 M HA 0.623 5.103 4.480 -0.000 0.000 0.312 255 M C -0.588 175.648 176.300 -0.106 0.000 1.181 255 M CA -1.118 54.133 55.300 -0.082 0.000 0.910 255 M CB 2.578 35.073 32.600 -0.175 0.000 1.723 255 M HN 0.589 nan 8.290 nan 0.000 0.459 256 V N 2.395 121.995 119.914 -0.523 0.000 2.715 256 V HA 0.075 4.195 4.120 -0.000 0.000 0.299 256 V C -1.025 174.967 176.094 -0.169 0.000 1.054 256 V CA -0.012 62.111 62.300 -0.295 0.000 1.077 256 V CB 0.652 32.167 31.823 -0.514 0.000 0.972 256 V HN 0.693 nan 8.190 nan 0.000 0.484 257 Y N 7.464 127.673 120.300 -0.152 0.000 2.544 257 Y HA 0.299 4.849 4.550 -0.000 0.000 0.330 257 Y C 1.177 176.995 175.900 -0.136 0.000 1.136 257 Y CA 0.173 58.199 58.100 -0.123 0.000 1.417 257 Y CB 0.473 38.880 38.460 -0.089 0.000 1.229 257 Y HN 0.672 nan 8.280 nan 0.000 0.532 258 R N 3.890 124.135 120.500 -0.425 0.000 2.412 258 R HA 0.222 4.562 4.340 -0.000 0.000 0.212 258 R C -0.449 175.662 176.300 -0.316 0.000 0.878 258 R CA 0.867 56.802 56.100 -0.275 0.000 1.022 258 R CB -0.376 29.771 30.300 -0.255 0.000 1.265 258 R HN 0.711 nan 8.270 nan 0.000 0.620 259 C N -2.089 116.855 119.300 -0.594 0.000 3.312 259 C HA 0.841 5.300 4.460 -0.000 0.000 0.332 259 C C -0.176 174.485 174.990 -0.548 0.000 1.340 259 C CA -1.655 57.128 59.018 -0.391 0.000 1.265 259 C CB 1.033 28.648 27.740 -0.207 0.000 1.563 259 C HN 0.329 nan 8.230 nan 0.000 0.471 260 A N 2.227 124.943 122.820 -0.173 0.000 2.445 260 A HA 0.686 5.006 4.320 -0.000 0.000 0.242 260 A C -2.017 175.509 177.584 -0.097 0.000 1.075 260 A CA -0.533 51.470 52.037 -0.057 0.000 0.777 260 A CB -0.466 18.569 19.000 0.059 0.000 1.013 260 A HN 0.858 nan 8.150 nan 0.000 0.493 261 P HA 0.236 nan 4.420 nan 0.000 0.271 261 P C -2.433 174.851 177.300 -0.027 0.000 1.216 261 P CA -0.824 62.244 63.100 -0.053 0.000 0.776 261 P CB -0.164 31.513 31.700 -0.037 0.000 0.881 262 P HA 0.263 nan 4.420 nan 0.000 0.272 262 P C -2.395 174.902 177.300 -0.005 0.000 1.240 262 P CA -1.273 61.822 63.100 -0.008 0.000 0.791 262 P CB -1.162 30.539 31.700 0.002 0.000 0.978 263 P HA 0.012 nan 4.420 nan 0.000 0.267 263 P C 1.095 178.395 177.300 -0.000 0.000 1.195 263 P CA 0.299 63.398 63.100 -0.001 0.000 0.773 263 P CB 0.050 31.750 31.700 0.001 0.000 0.837 264 S N 0.746 116.444 115.700 -0.004 0.000 2.372 264 S HA -0.173 4.297 4.470 -0.000 0.000 0.227 264 S C 0.804 175.410 174.600 0.009 0.000 1.044 264 S CA 1.623 59.820 58.200 -0.004 0.000 1.050 264 S CB -0.807 62.390 63.200 -0.006 0.000 0.901 264 S HN 0.641 nan 8.310 nan 0.000 0.447 265 S N 1.465 117.172 115.700 0.012 0.000 3.477 265 S HA -0.135 4.334 4.470 -0.000 0.000 0.371 265 S C -0.024 174.603 174.600 0.046 0.000 0.965 265 S CA 0.240 58.455 58.200 0.024 0.000 1.239 265 S CB -1.086 62.131 63.200 0.029 0.000 0.918 265 S HN 0.452 nan 8.310 nan 0.000 0.498 266 Q N -0.182 119.642 119.800 0.041 0.000 2.354 266 Q HA 0.442 4.781 4.340 -0.000 0.000 0.244 266 Q C 0.547 176.609 176.000 0.104 0.000 0.969 266 Q CA -0.271 55.577 55.803 0.075 0.000 0.885 266 Q CB 0.434 29.204 28.738 0.053 0.000 1.241 266 Q HN 0.455 nan 8.270 nan 0.000 0.461 267 F N 0.000 119.953 119.950 0.004 0.000 2.286 267 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 267 F CA 0.000 58.002 58.000 0.004 0.000 1.383 267 F CB 0.000 39.003 39.000 0.005 0.000 1.145 267 F HN 0.000 nan 8.300 nan 0.000 0.574