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 3la7_1_A DATA FIRST_RESID 6 DATA SEQUENCE DKALANVFRQ MATGAFPPVV ETFERNKTIF FPGDPAERVY FLLKGAVKLS DATA SEQUENCE RVYEAGEEIT VALLRENSVF GVLSLLTGNK SDRFYHAVAF TPVELLSAPI DATA SEQUENCE EQVEQALKEN PELSMLMLRG LSSRILQTEM MIETLAHRDM GSRLVSFLLI DATA SEQUENCE LCRDFGVPCA DGITIDLKLS HQAIAEAIGS TRVTVTRLLG DLREKKMISI DATA SEQUENCE HKKKITVHK 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.325 176.300 0.042 0.000 2.045 6 D CA 0.000 54.023 54.000 0.039 0.000 0.868 6 D CB 0.000 40.825 40.800 0.042 0.000 0.688 7 K N -0.263 120.158 120.400 0.035 0.000 2.097 7 K HA 0.023 4.344 4.320 0.002 0.000 0.206 7 K C 1.963 178.590 176.600 0.045 0.000 1.049 7 K CA 1.526 57.832 56.287 0.031 0.000 0.933 7 K CB -0.380 32.133 32.500 0.023 0.000 0.717 7 K HN 0.454 nan 8.250 nan 0.000 0.442 8 A N 2.032 124.886 122.820 0.057 0.000 1.883 8 A HA -0.179 4.142 4.320 0.002 0.000 0.217 8 A C 2.185 179.819 177.584 0.084 0.000 1.186 8 A CA 1.275 53.352 52.037 0.066 0.000 0.624 8 A CB -0.734 18.317 19.000 0.085 0.000 0.822 8 A HN 0.282 nan 8.150 nan 0.000 0.444 9 L N -0.834 120.467 121.223 0.131 0.000 2.046 9 L HA -0.163 4.178 4.340 0.002 0.000 0.208 9 L C 2.821 179.834 176.870 0.238 0.000 1.077 9 L CA 1.464 56.425 54.840 0.202 0.000 0.747 9 L CB -0.346 41.852 42.059 0.231 0.000 0.896 9 L HN 0.412 nan 8.230 nan 0.000 0.432 10 A N -0.278 122.623 122.820 0.134 0.000 1.969 10 A HA -0.264 4.057 4.320 0.002 0.000 0.218 10 A C 1.939 179.608 177.584 0.141 0.000 1.169 10 A CA 1.809 53.909 52.037 0.104 0.000 0.635 10 A CB -0.787 18.219 19.000 0.010 0.000 0.810 10 A HN 0.597 nan 8.150 nan 0.000 0.445 11 N N 0.194 118.945 118.700 0.085 0.000 2.104 11 N HA -0.139 4.602 4.740 0.002 0.000 0.190 11 N C 1.448 176.973 175.510 0.025 0.000 1.024 11 N CA 1.845 54.922 53.050 0.044 0.000 0.853 11 N CB -0.356 38.140 38.487 0.014 0.000 1.008 11 N HN 0.160 nan 8.380 nan 0.000 0.424 12 V N 0.027 119.942 119.914 0.001 0.000 2.343 12 V HA -0.186 3.935 4.120 0.002 0.000 0.247 12 V C 1.781 177.803 176.094 -0.120 0.000 1.051 12 V CA 1.472 63.690 62.300 -0.137 0.000 1.036 12 V CB -0.762 30.860 31.823 -0.334 0.000 0.654 12 V HN 0.246 nan 8.190 nan 0.000 0.451 13 F N 0.324 120.231 119.950 -0.071 0.000 2.120 13 F HA -0.211 4.317 4.527 0.002 0.000 0.300 13 F C 2.655 178.434 175.800 -0.035 0.000 1.095 13 F CA 1.831 59.808 58.000 -0.038 0.000 1.249 13 F CB -0.361 38.631 39.000 -0.013 0.000 0.995 13 F HN 0.007 nan 8.300 nan 0.000 0.480 14 R N -0.289 120.296 120.500 0.142 0.000 2.092 14 R HA -0.122 4.219 4.340 0.002 0.000 0.231 14 R C 2.079 178.388 176.300 0.015 0.000 1.119 14 R CA 1.065 57.206 56.100 0.068 0.000 0.970 14 R CB -0.407 29.923 30.300 0.050 0.000 0.864 14 R HN 0.319 nan 8.270 nan 0.000 0.440 15 Q N -0.311 119.479 119.800 -0.017 0.000 2.311 15 Q HA 0.040 4.381 4.340 0.002 0.000 0.203 15 Q C 1.716 177.679 176.000 -0.062 0.000 0.954 15 Q CA 0.796 56.573 55.803 -0.043 0.000 0.885 15 Q CB 0.183 28.884 28.738 -0.062 0.000 0.963 15 Q HN 0.271 nan 8.270 nan 0.000 0.471 16 M N -0.154 119.394 119.600 -0.086 0.000 2.495 16 M HA 0.187 4.668 4.480 0.002 0.000 0.237 16 M C 0.310 176.572 176.300 -0.064 0.000 1.131 16 M CA -0.198 55.038 55.300 -0.107 0.000 1.032 16 M CB -0.358 32.125 32.600 -0.194 0.000 1.513 16 M HN -0.125 nan 8.290 nan 0.000 0.488 17 A N 1.337 124.141 122.820 -0.026 0.000 2.492 17 A HA 0.308 4.629 4.320 0.002 0.000 0.254 17 A C 1.129 178.704 177.584 -0.014 0.000 1.091 17 A CA 0.459 52.496 52.037 -0.001 0.000 0.768 17 A CB -0.269 18.746 19.000 0.025 0.000 1.028 17 A HN 0.539 nan 8.150 nan 0.000 0.498 18 T N -0.909 113.634 114.554 -0.017 0.000 3.209 18 T HA 0.475 4.827 4.350 0.002 0.000 0.295 18 T C 1.024 175.704 174.700 -0.033 0.000 0.977 18 T CA 0.787 62.871 62.100 -0.025 0.000 0.922 18 T CB -0.008 68.842 68.868 -0.029 0.000 1.152 18 T HN 2.368 nan 8.240 nan 0.000 0.527 19 G N 0.492 109.273 108.800 -0.032 0.000 2.141 19 G HA2 0.105 4.066 3.960 0.002 0.000 0.231 19 G HA3 0.105 4.066 3.960 0.002 0.000 0.231 19 G C 0.359 175.208 174.900 -0.086 0.000 0.984 19 G CA 0.005 45.077 45.100 -0.047 0.000 0.660 19 G HN 1.193 nan 8.290 nan 0.000 0.525 20 A N -0.761 122.001 122.820 -0.097 0.000 3.395 20 A HA 0.896 5.217 4.320 0.002 0.000 0.182 20 A C -0.181 177.296 177.584 -0.178 0.000 0.937 20 A CA -0.426 51.482 52.037 -0.214 0.000 1.147 20 A CB 0.152 19.016 19.000 -0.227 0.000 1.734 20 A HN 0.622 nan 8.150 nan 0.000 0.684 21 F N 1.794 121.740 119.950 -0.006 0.000 2.418 21 F HA 0.412 4.940 4.527 0.001 0.000 0.341 21 F C -1.581 174.216 175.800 -0.005 0.000 1.120 21 F CA -1.857 56.143 58.000 0.001 0.000 1.232 21 F CB 0.065 39.061 39.000 -0.007 0.000 1.175 21 F HN 0.213 nan 8.300 nan 0.000 0.569 22 P HA 0.209 nan 4.420 nan 0.000 0.275 22 P C -2.723 174.592 177.300 0.026 0.000 1.266 22 P CA -1.559 61.623 63.100 0.135 0.000 0.793 22 P CB -0.175 31.698 31.700 0.288 0.000 1.074 23 P HA 0.044 nan 4.420 nan 0.000 0.266 23 P C -0.580 176.662 177.300 -0.096 0.000 1.195 23 P CA 0.295 63.252 63.100 -0.240 0.000 0.768 23 P CB 0.175 31.566 31.700 -0.515 0.000 0.838 24 V N 4.208 124.086 119.914 -0.060 0.000 2.481 24 V HA 0.159 4.281 4.120 0.002 0.000 0.286 24 V C 0.411 176.533 176.094 0.045 0.000 1.042 24 V CA -0.711 61.585 62.300 -0.006 0.000 0.928 24 V CB 1.775 33.557 31.823 -0.068 0.000 0.986 24 V HN 0.240 nan 8.190 nan 0.000 0.462 25 V N 5.050 125.018 119.914 0.089 0.000 2.555 25 V HA 0.270 4.391 4.120 0.002 0.000 0.286 25 V C 0.240 176.366 176.094 0.053 0.000 1.044 25 V CA -0.083 62.278 62.300 0.102 0.000 1.026 25 V CB 0.604 32.492 31.823 0.109 0.000 0.981 25 V HN 0.965 nan 8.190 nan 0.000 0.480 26 E N 2.504 122.749 120.200 0.075 0.000 2.317 26 E HA 0.651 5.002 4.350 0.002 0.000 0.270 26 E C -0.844 175.719 176.600 -0.061 0.000 0.885 26 E CA -0.794 55.587 56.400 -0.031 0.000 0.760 26 E CB 2.526 32.251 29.700 0.040 0.000 1.227 26 E HN 0.758 nan 8.360 nan 0.000 0.434 27 T N -1.033 113.353 114.554 -0.279 0.000 2.893 27 T HA 0.720 5.071 4.350 0.002 0.000 0.291 27 T C -0.788 173.659 174.700 -0.422 0.000 1.028 27 T CA -0.711 61.296 62.100 -0.155 0.000 0.995 27 T CB 0.692 69.517 68.868 -0.072 0.000 1.051 27 T HN 0.278 nan 8.240 nan 0.000 0.470 28 F N 0.307 120.267 119.950 0.017 0.000 2.565 28 F HA 0.643 5.171 4.527 0.002 0.000 0.313 28 F C 0.306 176.096 175.800 -0.017 0.000 1.091 28 F CA -1.081 56.918 58.000 -0.001 0.000 0.915 28 F CB 2.162 41.151 39.000 -0.019 0.000 1.208 28 F HN 0.563 nan 8.300 nan 0.000 0.453 29 E N 1.813 122.095 120.200 0.137 0.000 2.345 29 E HA 0.216 4.567 4.350 0.002 0.000 0.259 29 E C -0.139 176.488 176.600 0.044 0.000 1.117 29 E CA -0.632 55.805 56.400 0.062 0.000 0.913 29 E CB 0.671 30.389 29.700 0.030 0.000 1.057 29 E HN 0.508 nan 8.360 nan 0.000 0.432 30 R N 2.618 123.113 120.500 -0.009 0.000 2.500 30 R HA -0.204 4.137 4.340 0.002 0.000 0.281 30 R C -0.169 176.099 176.300 -0.054 0.000 0.953 30 R CA 1.004 57.069 56.100 -0.059 0.000 1.108 30 R CB -0.204 30.039 30.300 -0.095 0.000 0.901 30 R HN 0.693 nan 8.270 nan 0.000 0.410 31 N N 0.867 119.518 118.700 -0.081 0.000 2.965 31 N HA -0.216 4.525 4.740 0.002 0.000 0.232 31 N C -0.964 174.518 175.510 -0.047 0.000 0.913 31 N CA 1.756 54.762 53.050 -0.074 0.000 0.981 31 N CB -0.715 37.734 38.487 -0.064 0.000 1.077 31 N HN 0.735 nan 8.380 nan 0.000 0.589 32 K N 0.487 120.874 120.400 -0.021 0.000 2.218 32 K HA 0.280 4.601 4.320 0.002 0.000 0.276 32 K C -0.506 176.026 176.600 -0.114 0.000 1.022 32 K CA -0.008 56.288 56.287 0.015 0.000 0.946 32 K CB 0.541 33.124 32.500 0.139 0.000 1.000 32 K HN 0.037 nan 8.250 nan 0.000 0.468 33 T N 4.656 119.127 114.554 -0.138 0.000 2.851 33 T HA 0.162 4.513 4.350 0.002 0.000 0.298 33 T C 1.406 175.845 174.700 -0.435 0.000 0.977 33 T CA -0.222 61.642 62.100 -0.394 0.000 1.126 33 T CB 0.461 68.922 68.868 -0.679 0.000 0.916 33 T HN 0.524 nan 8.240 nan 0.000 0.529 34 I N 2.321 122.474 120.570 -0.695 0.000 2.494 34 I HA 0.191 4.362 4.170 0.002 0.000 0.250 34 I C 0.309 176.207 176.117 -0.366 0.000 1.112 34 I CA 0.699 61.507 61.300 -0.819 0.000 1.438 34 I CB 0.174 37.491 38.000 -1.138 0.000 1.111 34 I HN 0.633 nan 8.210 nan 0.000 0.431 35 F N -1.992 117.767 119.950 -0.319 0.000 2.654 35 F HA 0.594 5.122 4.527 0.001 0.000 0.308 35 F C -1.290 174.425 175.800 -0.142 0.000 1.108 35 F CA -1.442 56.481 58.000 -0.129 0.000 0.957 35 F CB 0.806 39.811 39.000 0.008 0.000 1.309 35 F HN -0.357 nan 8.300 nan 0.000 0.446 36 F N 1.563 121.745 119.950 0.387 0.000 2.432 36 F HA 0.667 5.196 4.527 0.002 0.000 0.329 36 F C -2.202 173.719 175.800 0.201 0.000 1.076 36 F CA -2.499 55.614 58.000 0.189 0.000 1.018 36 F CB 1.420 40.450 39.000 0.051 0.000 1.201 36 F HN 0.207 nan 8.300 nan 0.000 0.489 37 P HA 0.197 nan 4.420 nan 0.000 0.269 37 P C 0.647 178.042 177.300 0.158 0.000 1.209 37 P CA 0.626 63.840 63.100 0.190 0.000 0.776 37 P CB 0.820 32.584 31.700 0.107 0.000 0.876 38 G N 1.408 110.282 108.800 0.123 0.000 2.320 38 G HA2 -0.208 3.753 3.960 0.002 0.000 0.242 38 G HA3 -0.208 3.753 3.960 0.002 0.000 0.242 38 G C -0.010 174.946 174.900 0.094 0.000 1.033 38 G CA 0.003 45.157 45.100 0.089 0.000 0.620 38 G HN 0.531 nan 8.290 nan 0.000 0.517 39 D N 3.059 123.543 120.400 0.141 0.000 2.372 39 D HA 0.456 5.097 4.640 0.002 0.000 0.243 39 D C -1.803 174.549 176.300 0.085 0.000 1.121 39 D CA -1.120 52.961 54.000 0.135 0.000 0.898 39 D CB 0.848 41.787 40.800 0.232 0.000 1.202 39 D HN 0.212 nan 8.370 nan 0.000 0.428 40 P HA 0.055 nan 4.420 nan 0.000 0.264 40 P C -0.964 176.341 177.300 0.008 0.000 1.193 40 P CA -0.263 62.861 63.100 0.040 0.000 0.763 40 P CB 0.356 32.081 31.700 0.041 0.000 0.810 41 A N 3.730 126.535 122.820 -0.025 0.000 2.539 41 A HA 0.117 4.438 4.320 0.002 0.000 0.306 41 A C 1.147 178.694 177.584 -0.062 0.000 1.392 41 A CA -0.113 51.867 52.037 -0.095 0.000 1.060 41 A CB -0.703 18.238 19.000 -0.098 0.000 1.134 41 A HN 0.561 nan 8.150 nan 0.000 0.542 42 E N 1.416 121.587 120.200 -0.049 0.000 2.244 42 E HA 0.060 4.411 4.350 0.002 0.000 0.196 42 E C 0.378 176.935 176.600 -0.072 0.000 0.939 42 E CA 0.422 56.803 56.400 -0.031 0.000 0.884 42 E CB 0.408 30.113 29.700 0.009 0.000 0.850 42 E HN 0.730 nan 8.360 nan 0.000 0.481 43 R N 0.418 120.853 120.500 -0.107 0.000 2.854 43 R HA 0.538 4.879 4.340 0.002 0.000 0.271 43 R C -0.977 175.111 176.300 -0.353 0.000 0.996 43 R CA -0.742 55.196 56.100 -0.271 0.000 0.961 43 R CB 2.432 32.473 30.300 -0.432 0.000 1.182 43 R HN -0.156 nan 8.270 nan 0.000 0.479 44 V N 1.955 121.609 119.914 -0.433 0.000 2.547 44 V HA 0.425 4.546 4.120 0.002 0.000 0.299 44 V C -1.060 174.672 176.094 -0.603 0.000 1.040 44 V CA -0.641 61.447 62.300 -0.354 0.000 0.913 44 V CB 1.252 32.957 31.823 -0.196 0.000 0.992 44 V HN 0.557 nan 8.190 nan 0.000 0.449 45 Y N 3.223 123.298 120.300 -0.374 0.000 2.485 45 Y HA 0.647 5.198 4.550 0.001 0.000 0.345 45 Y C -0.637 175.106 175.900 -0.262 0.000 0.998 45 Y CA -0.780 57.035 58.100 -0.475 0.000 1.059 45 Y CB 2.113 39.854 38.460 -1.199 0.000 1.234 45 Y HN 0.588 nan 8.280 nan 0.000 0.461 46 F N 4.219 124.136 119.950 -0.056 0.000 2.499 46 F HA 0.501 5.029 4.527 0.002 0.000 0.333 46 F C -1.715 174.172 175.800 0.146 0.000 1.138 46 F CA -1.256 56.766 58.000 0.037 0.000 0.945 46 F CB 0.803 39.796 39.000 -0.012 0.000 1.181 46 F HN 0.382 nan 8.300 nan 0.000 0.435 47 L N 7.417 128.464 121.223 -0.293 0.000 2.313 47 L HA 0.324 4.665 4.340 0.002 0.000 0.282 47 L C -0.228 176.403 176.870 -0.398 0.000 1.092 47 L CA 0.477 55.227 54.840 -0.150 0.000 0.831 47 L CB 0.697 42.772 42.059 0.026 0.000 1.159 47 L HN 0.893 nan 8.230 nan 0.000 0.442 48 L N 3.404 124.535 121.223 -0.154 0.000 2.262 48 L HA 0.240 4.581 4.340 0.002 0.000 0.197 48 L C 0.552 177.417 176.870 -0.009 0.000 1.073 48 L CA 0.372 55.160 54.840 -0.087 0.000 0.800 48 L CB -0.048 42.043 42.059 0.053 0.000 0.987 48 L HN 0.529 nan 8.230 nan 0.000 0.470 49 K N -0.536 119.888 120.400 0.041 0.000 2.464 49 K HA 0.577 4.898 4.320 0.002 0.000 0.253 49 K C -0.440 176.215 176.600 0.092 0.000 0.933 49 K CA -0.047 56.283 56.287 0.072 0.000 0.801 49 K CB 2.540 35.082 32.500 0.070 0.000 1.271 49 K HN 0.138 nan 8.250 nan 0.000 0.430 50 G N 0.753 109.635 108.800 0.137 0.000 2.526 50 G HA2 0.168 4.129 3.960 0.002 0.000 0.250 50 G HA3 0.168 4.129 3.960 0.002 0.000 0.250 50 G C -1.519 173.487 174.900 0.176 0.000 1.289 50 G CA -0.502 44.658 45.100 0.100 0.000 0.947 50 G HN 0.777 nan 8.290 nan 0.000 0.517 51 A N -1.321 121.536 122.820 0.060 0.000 2.371 51 A HA 0.854 5.175 4.320 0.002 0.000 0.311 51 A C -0.455 177.134 177.584 0.008 0.000 1.068 51 A CA -0.167 51.945 52.037 0.126 0.000 0.744 51 A CB 2.185 21.191 19.000 0.010 0.000 1.239 51 A HN 1.895 nan 8.150 nan 0.000 0.435 52 V N 2.472 122.312 119.914 -0.123 0.000 2.448 52 V HA 0.381 4.502 4.120 0.002 0.000 0.295 52 V C 0.150 176.034 176.094 -0.350 0.000 1.025 52 V CA -0.656 61.455 62.300 -0.315 0.000 0.859 52 V CB 1.723 33.160 31.823 -0.644 0.000 0.988 52 V HN 0.897 nan 8.190 nan 0.000 0.431 53 K N 4.554 124.761 120.400 -0.321 0.000 2.262 53 K HA 0.513 4.834 4.320 0.002 0.000 0.282 53 K C -1.186 175.183 176.600 -0.384 0.000 1.066 53 K CA -0.566 55.526 56.287 -0.325 0.000 0.901 53 K CB 0.977 33.345 32.500 -0.220 0.000 1.089 53 K HN 0.493 nan 8.250 nan 0.000 0.476 54 L N 4.078 125.105 121.223 -0.326 0.000 2.307 54 L HA 0.408 4.749 4.340 0.002 0.000 0.284 54 L C -0.886 175.928 176.870 -0.094 0.000 1.023 54 L CA 0.237 54.912 54.840 -0.274 0.000 0.810 54 L CB 1.539 43.425 42.059 -0.288 0.000 1.231 54 L HN 0.799 nan 8.230 nan 0.000 0.423 55 S N 4.554 120.252 115.700 -0.003 0.000 2.632 55 S HA 0.801 5.272 4.470 0.002 0.000 0.289 55 S C -0.725 173.984 174.600 0.183 0.000 1.115 55 S CA -0.964 57.293 58.200 0.095 0.000 0.889 55 S CB 2.004 65.242 63.200 0.065 0.000 1.116 55 S HN 0.732 nan 8.310 nan 0.000 0.486 56 R N 0.856 121.418 120.500 0.104 0.000 2.599 56 R HA 0.667 5.008 4.340 0.002 0.000 0.295 56 R C -1.768 174.424 176.300 -0.179 0.000 0.963 56 R CA -0.719 55.279 56.100 -0.170 0.000 0.883 56 R CB 1.664 31.720 30.300 -0.405 0.000 1.171 56 R HN 0.623 nan 8.270 nan 0.000 0.450 57 V N 5.527 125.334 119.914 -0.179 0.000 2.385 57 V HA 0.271 4.392 4.120 0.002 0.000 0.269 57 V C -0.459 175.536 176.094 -0.164 0.000 1.043 57 V CA -0.380 61.884 62.300 -0.061 0.000 0.906 57 V CB 0.378 32.205 31.823 0.008 0.000 0.995 57 V HN 0.642 nan 8.190 nan 0.000 0.467 58 Y N 2.237 122.549 120.300 0.021 0.000 2.340 58 Y HA 0.258 4.808 4.550 0.001 0.000 0.327 58 Y C 1.584 177.473 175.900 -0.018 0.000 1.321 58 Y CA -0.557 57.542 58.100 -0.002 0.000 1.433 58 Y CB 0.621 39.084 38.460 0.004 0.000 1.373 58 Y HN 0.583 nan 8.280 nan 0.000 0.538 59 E N 0.745 121.027 120.200 0.137 0.000 2.097 59 E HA -0.209 4.142 4.350 0.002 0.000 0.196 59 E C 1.902 178.531 176.600 0.048 0.000 1.000 59 E CA 1.745 58.173 56.400 0.047 0.000 0.804 59 E CB -0.546 29.171 29.700 0.028 0.000 0.740 59 E HN 0.657 nan 8.360 nan 0.000 0.454 60 A N -0.497 122.363 122.820 0.067 0.000 2.209 60 A HA 0.311 4.632 4.320 0.002 0.000 0.212 60 A C 1.845 179.459 177.584 0.051 0.000 1.158 60 A CA 1.138 53.201 52.037 0.044 0.000 0.742 60 A CB -0.494 18.525 19.000 0.031 0.000 0.790 60 A HN 0.358 nan 8.150 nan 0.000 0.472 61 G N -0.381 108.464 108.800 0.076 0.000 2.176 61 G HA2 -0.234 3.727 3.960 0.002 0.000 0.232 61 G HA3 -0.234 3.727 3.960 0.002 0.000 0.232 61 G C 0.019 174.971 174.900 0.087 0.000 0.986 61 G CA 0.182 45.323 45.100 0.067 0.000 0.643 61 G HN 0.938 nan 8.290 nan 0.000 0.522 62 E N 1.127 121.394 120.200 0.112 0.000 2.373 62 E HA 0.366 4.717 4.350 0.002 0.000 0.267 62 E C -0.290 176.421 176.600 0.184 0.000 1.032 62 E CA -0.138 56.331 56.400 0.115 0.000 0.889 62 E CB 1.325 31.072 29.700 0.077 0.000 0.984 62 E HN 0.491 nan 8.360 nan 0.000 0.425 63 E N 3.778 124.063 120.200 0.141 0.000 2.134 63 E HA 0.396 4.748 4.350 0.002 0.000 0.278 63 E C -0.888 175.805 176.600 0.154 0.000 0.959 63 E CA -0.543 55.952 56.400 0.157 0.000 0.783 63 E CB 0.764 30.539 29.700 0.125 0.000 1.095 63 E HN 0.498 nan 8.360 nan 0.000 0.399 64 I N 3.265 123.963 120.570 0.214 0.000 2.582 64 I HA 0.176 4.347 4.170 0.002 0.000 0.292 64 I C -0.139 176.067 176.117 0.149 0.000 1.066 64 I CA -0.977 60.424 61.300 0.169 0.000 1.053 64 I CB 2.347 40.469 38.000 0.203 0.000 1.241 64 I HN 0.428 nan 8.210 nan 0.000 0.421 65 T N 4.894 119.484 114.554 0.060 0.000 2.829 65 T HA 0.063 4.414 4.350 0.002 0.000 0.293 65 T C 1.218 175.957 174.700 0.065 0.000 0.970 65 T CA -0.241 61.871 62.100 0.020 0.000 1.168 65 T CB 0.778 69.609 68.868 -0.060 0.000 0.911 65 T HN 0.576 nan 8.240 nan 0.000 0.535 66 V N 0.783 120.745 119.914 0.081 0.000 3.431 66 V HA 0.719 4.840 4.120 0.002 0.000 0.253 66 V C 0.598 176.714 176.094 0.037 0.000 1.184 66 V CA 0.496 62.859 62.300 0.104 0.000 1.104 66 V CB -0.546 31.388 31.823 0.185 0.000 0.799 66 V HN 0.971 nan 8.190 nan 0.000 0.462 67 A N 0.194 123.000 122.820 -0.023 0.000 2.594 67 A HA 0.648 4.969 4.320 0.002 0.000 0.296 67 A C -1.551 175.965 177.584 -0.114 0.000 1.061 67 A CA -0.364 51.640 52.037 -0.055 0.000 0.689 67 A CB 1.638 20.597 19.000 -0.068 0.000 1.280 67 A HN 0.228 nan 8.150 nan 0.000 0.406 68 L N 3.411 124.576 121.223 -0.098 0.000 2.272 68 L HA 0.465 4.806 4.340 0.002 0.000 0.284 68 L C -1.090 175.705 176.870 -0.126 0.000 1.045 68 L CA -0.299 54.450 54.840 -0.153 0.000 0.842 68 L CB -0.017 41.959 42.059 -0.139 0.000 1.224 68 L HN 0.713 nan 8.230 nan 0.000 0.430 69 L N 5.782 126.904 121.223 -0.167 0.000 2.305 69 L HA 0.406 4.747 4.340 0.002 0.000 0.281 69 L C 0.743 177.579 176.870 -0.057 0.000 1.085 69 L CA -0.300 54.455 54.840 -0.140 0.000 0.813 69 L CB 1.060 42.971 42.059 -0.247 0.000 1.157 69 L HN 0.626 nan 8.230 nan 0.000 0.436 70 R N 2.369 122.826 120.500 -0.073 0.000 2.608 70 R HA 0.368 4.709 4.340 0.002 0.000 0.255 70 R C -0.448 175.805 176.300 -0.079 0.000 1.086 70 R CA -0.840 55.200 56.100 -0.100 0.000 1.125 70 R CB 0.789 30.897 30.300 -0.321 0.000 1.193 70 R HN 0.487 nan 8.270 nan 0.000 0.553 71 E N 1.067 121.220 120.200 -0.078 0.000 2.568 71 E HA -0.155 4.196 4.350 0.002 0.000 0.262 71 E C -0.240 176.277 176.600 -0.137 0.000 0.961 71 E CA 0.710 57.055 56.400 -0.092 0.000 0.945 71 E CB 0.129 29.798 29.700 -0.052 0.000 0.924 71 E HN 0.693 nan 8.360 nan 0.000 0.467 72 N N 0.160 118.698 118.700 -0.270 0.000 2.994 72 N HA -0.148 4.593 4.740 0.002 0.000 0.221 72 N C -0.995 174.475 175.510 -0.067 0.000 0.900 72 N CA 0.914 53.829 53.050 -0.225 0.000 1.008 72 N CB -0.916 37.575 38.487 0.006 0.000 1.053 72 N HN 0.292 nan 8.380 nan 0.000 0.580 73 S N 0.207 115.861 115.700 -0.076 0.000 2.601 73 S HA 0.556 5.027 4.470 0.002 0.000 0.271 73 S C 0.553 175.277 174.600 0.207 0.000 1.305 73 S CA -0.490 57.756 58.200 0.077 0.000 1.022 73 S CB 2.435 65.670 63.200 0.059 0.000 0.940 73 S HN 0.099 nan 8.310 nan 0.000 0.525 74 V N 3.448 123.522 119.914 0.267 0.000 2.581 74 V HA 0.754 4.875 4.120 0.002 0.000 0.303 74 V C -0.496 175.789 176.094 0.319 0.000 1.041 74 V CA -0.659 61.811 62.300 0.282 0.000 0.907 74 V CB 0.667 32.611 31.823 0.201 0.000 0.994 74 V HN 0.852 nan 8.190 nan 0.000 0.442 75 F N -0.031 119.992 119.950 0.121 0.000 2.745 75 F HA 0.854 5.382 4.527 0.001 0.000 0.316 75 F C 0.681 176.595 175.800 0.189 0.000 1.155 75 F CA -0.397 57.651 58.000 0.079 0.000 0.937 75 F CB 1.542 40.549 39.000 0.011 0.000 1.361 75 F HN 0.870 nan 8.300 nan 0.000 0.472 76 G N 0.272 109.215 108.800 0.237 0.000 2.143 76 G HA2 -0.242 3.719 3.960 0.002 0.000 0.249 76 G HA3 -0.242 3.719 3.960 0.002 0.000 0.249 76 G C 0.032 174.901 174.900 -0.050 0.000 0.981 76 G CA 0.310 45.452 45.100 0.070 0.000 0.665 76 G HN 1.404 nan 8.290 nan 0.000 0.528 77 V N 0.475 120.369 119.914 -0.033 0.000 3.528 77 V HA 0.402 4.523 4.120 0.002 0.000 0.294 77 V C 2.256 178.340 176.094 -0.017 0.000 1.404 77 V CA 0.971 63.251 62.300 -0.033 0.000 1.065 77 V CB 0.049 31.860 31.823 -0.020 0.000 0.904 77 V HN 0.419 nan 8.190 nan 0.000 0.435 78 L N -0.289 120.920 121.223 -0.023 0.000 2.083 78 L HA -0.122 4.219 4.340 0.002 0.000 0.209 78 L C 2.562 179.474 176.870 0.071 0.000 1.083 78 L CA 1.928 56.786 54.840 0.031 0.000 0.752 78 L CB -0.455 41.635 42.059 0.053 0.000 0.899 78 L HN 0.363 nan 8.230 nan 0.000 0.433 79 S N 0.097 115.835 115.700 0.062 0.000 2.368 79 S HA -0.202 4.269 4.470 0.002 0.000 0.225 79 S C 1.881 176.512 174.600 0.051 0.000 1.030 79 S CA 1.270 59.521 58.200 0.085 0.000 0.999 79 S CB -0.304 62.932 63.200 0.061 0.000 0.844 79 S HN 0.414 nan 8.310 nan 0.000 0.459 80 L N 1.116 122.351 121.223 0.020 0.000 2.083 80 L HA -0.016 4.325 4.340 0.002 0.000 0.209 80 L C 1.588 178.468 176.870 0.017 0.000 1.083 80 L CA 1.506 56.351 54.840 0.009 0.000 0.752 80 L CB -0.237 41.815 42.059 -0.012 0.000 0.899 80 L HN 0.309 nan 8.230 nan 0.000 0.433 81 L N -0.441 120.797 121.223 0.026 0.000 2.554 81 L HA 0.028 4.369 4.340 0.002 0.000 0.226 81 L C 1.181 178.075 176.870 0.040 0.000 1.137 81 L CA -0.145 54.712 54.840 0.028 0.000 0.863 81 L CB -0.451 41.626 42.059 0.030 0.000 0.985 81 L HN 0.274 nan 8.230 nan 0.000 0.451 82 T N -1.402 113.183 114.554 0.052 0.000 2.946 82 T HA 0.398 4.749 4.350 0.002 0.000 0.295 82 T C 1.044 175.770 174.700 0.044 0.000 1.143 82 T CA 0.101 62.237 62.100 0.061 0.000 0.944 82 T CB 1.480 70.405 68.868 0.094 0.000 1.800 82 T HN 0.195 nan 8.240 nan 0.000 0.590 83 G N 1.210 110.036 108.800 0.044 0.000 2.765 83 G HA2 0.102 4.063 3.960 0.002 0.000 0.218 83 G HA3 0.102 4.063 3.960 0.002 0.000 0.218 83 G C 0.360 175.280 174.900 0.034 0.000 1.271 83 G CA -0.339 44.780 45.100 0.031 0.000 0.865 83 G HN 0.729 nan 8.290 nan 0.000 0.604 84 N N 0.778 119.500 118.700 0.036 0.000 2.492 84 N HA 0.130 4.871 4.740 0.002 0.000 0.260 84 N C 0.295 175.844 175.510 0.065 0.000 1.215 84 N CA 0.218 53.291 53.050 0.038 0.000 0.923 84 N CB 2.386 40.886 38.487 0.022 0.000 1.092 84 N HN 0.516 nan 8.380 nan 0.000 0.448 85 K N 0.843 121.277 120.400 0.058 0.000 2.665 85 K HA 0.110 4.431 4.320 0.002 0.000 0.197 85 K C 1.154 177.789 176.600 0.058 0.000 1.463 85 K CA -0.126 56.197 56.287 0.061 0.000 1.107 85 K CB -0.105 32.416 32.500 0.036 0.000 1.584 85 K HN 0.341 nan 8.250 nan 0.000 0.558 86 S N 1.248 116.976 115.700 0.046 0.000 2.380 86 S HA -0.136 4.335 4.470 0.002 0.000 0.229 86 S C 0.502 175.130 174.600 0.047 0.000 1.043 86 S CA 1.474 59.697 58.200 0.038 0.000 1.038 86 S CB -0.195 63.024 63.200 0.032 0.000 0.872 86 S HN 0.407 nan 8.310 nan 0.000 0.456 87 D N 0.748 121.193 120.400 0.076 0.000 2.344 87 D HA 0.235 4.876 4.640 0.002 0.000 0.239 87 D C -0.567 175.818 176.300 0.141 0.000 1.064 87 D CA -0.338 53.717 54.000 0.091 0.000 0.829 87 D CB 0.860 41.710 40.800 0.084 0.000 1.129 87 D HN 0.100 nan 8.370 nan 0.000 0.506 88 R N 2.844 123.393 120.500 0.081 0.000 2.401 88 R HA 0.117 4.458 4.340 0.002 0.000 0.299 88 R C 0.532 176.900 176.300 0.114 0.000 1.064 88 R CA -0.041 56.079 56.100 0.034 0.000 1.000 88 R CB 0.376 30.645 30.300 -0.052 0.000 0.973 88 R HN 0.444 nan 8.270 nan 0.000 0.438 89 F N -0.044 119.863 119.950 -0.071 0.000 2.639 89 F HA 0.334 4.862 4.527 0.001 0.000 0.302 89 F C -0.597 174.959 175.800 -0.406 0.000 1.097 89 F CA -1.097 56.755 58.000 -0.246 0.000 1.294 89 F CB -0.120 38.672 39.000 -0.345 0.000 1.027 89 F HN 0.229 nan 8.300 nan 0.000 0.550 90 Y N 0.195 120.423 120.300 -0.119 0.000 2.487 90 Y HA 0.435 4.986 4.550 0.002 0.000 0.337 90 Y C -0.110 175.967 175.900 0.294 0.000 1.076 90 Y CA -1.425 56.709 58.100 0.057 0.000 1.115 90 Y CB 0.923 39.431 38.460 0.081 0.000 1.235 90 Y HN 0.095 nan 8.280 nan 0.000 0.468 91 H N 1.144 120.335 119.070 0.202 0.000 2.539 91 H HA 0.755 5.312 4.556 0.002 0.000 0.332 91 H C -1.359 173.799 175.328 -0.283 0.000 1.031 91 H CA -0.941 55.099 56.048 -0.012 0.000 1.206 91 H CB 0.846 30.590 29.762 -0.029 0.000 1.446 91 H HN 0.848 nan 8.280 nan 0.000 0.496 92 A N 5.473 127.844 122.820 -0.749 0.000 2.303 92 A HA 0.535 4.856 4.320 0.002 0.000 0.320 92 A C -1.006 176.009 177.584 -0.948 0.000 1.192 92 A CA -0.561 50.847 52.037 -1.048 0.000 0.821 92 A CB 1.045 19.068 19.000 -1.628 0.000 1.188 92 A HN 0.448 nan 8.150 nan 0.000 0.492 93 V N 1.760 121.208 119.914 -0.777 0.000 2.604 93 V HA 0.615 4.736 4.120 0.002 0.000 0.305 93 V C 0.623 176.474 176.094 -0.404 0.000 1.043 93 V CA -0.524 61.426 62.300 -0.583 0.000 0.888 93 V CB 1.786 33.312 31.823 -0.495 0.000 0.995 93 V HN 1.171 nan 8.190 nan 0.000 0.429 94 A N 3.454 126.081 122.820 -0.321 0.000 2.475 94 A HA 0.287 4.608 4.320 0.002 0.000 0.293 94 A C 0.655 178.196 177.584 -0.073 0.000 1.252 94 A CA -0.005 51.925 52.037 -0.179 0.000 0.920 94 A CB -0.541 18.401 19.000 -0.097 0.000 1.125 94 A HN 0.833 nan 8.150 nan 0.000 0.528 95 F N 3.273 123.103 119.950 -0.200 0.000 2.146 95 F HA -0.033 4.495 4.527 0.002 0.000 0.298 95 F C 1.622 177.337 175.800 -0.142 0.000 1.096 95 F CA 2.098 60.003 58.000 -0.158 0.000 1.275 95 F CB 0.020 38.933 39.000 -0.144 0.000 1.008 95 F HN 0.567 nan 8.300 nan 0.000 0.480 96 T N -2.459 112.029 114.554 -0.110 0.000 2.883 96 T HA 0.487 4.838 4.350 0.002 0.000 0.284 96 T C -2.856 171.798 174.700 -0.077 0.000 1.041 96 T CA -2.312 59.687 62.100 -0.170 0.000 1.007 96 T CB 1.371 70.127 68.868 -0.186 0.000 1.220 96 T HN -0.225 nan 8.240 nan 0.000 0.552 97 P HA 0.267 nan 4.420 nan 0.000 0.262 97 P C -0.886 176.434 177.300 0.032 0.000 1.182 97 P CA -0.099 63.001 63.100 -0.000 0.000 0.761 97 P CB 0.424 32.119 31.700 -0.008 0.000 0.795 98 V N 3.381 123.352 119.914 0.095 0.000 2.823 98 V HA 0.382 4.503 4.120 0.002 0.000 0.312 98 V C 0.074 176.276 176.094 0.180 0.000 1.072 98 V CA -0.584 61.794 62.300 0.129 0.000 0.937 98 V CB 2.269 34.171 31.823 0.132 0.000 1.013 98 V HN 0.547 nan 8.190 nan 0.000 0.430 99 E N 3.453 123.743 120.200 0.150 0.000 2.210 99 E HA 0.730 5.081 4.350 0.002 0.000 0.266 99 E C -1.762 174.943 176.600 0.174 0.000 0.883 99 E CA -0.581 55.911 56.400 0.153 0.000 0.761 99 E CB 1.896 31.656 29.700 0.101 0.000 1.156 99 E HN 0.576 nan 8.360 nan 0.000 0.412 100 L N 1.175 122.535 121.223 0.229 0.000 2.397 100 L HA 0.623 4.964 4.340 0.002 0.000 0.251 100 L C -1.601 175.408 176.870 0.232 0.000 1.064 100 L CA -1.015 53.964 54.840 0.231 0.000 0.859 100 L CB 0.884 43.135 42.059 0.319 0.000 1.468 100 L HN 0.438 nan 8.230 nan 0.000 0.411 101 L N 1.293 122.655 121.223 0.231 0.000 2.325 101 L HA 0.879 5.220 4.340 0.002 0.000 0.278 101 L C -0.142 176.761 176.870 0.056 0.000 1.023 101 L CA -0.403 54.527 54.840 0.151 0.000 0.811 101 L CB 1.986 44.141 42.059 0.160 0.000 1.249 101 L HN 1.001 nan 8.230 nan 0.000 0.431 102 S N 1.608 117.266 115.700 -0.069 0.000 2.569 102 S HA 0.940 5.411 4.470 0.002 0.000 0.280 102 S C -0.988 173.461 174.600 -0.251 0.000 1.111 102 S CA -0.633 57.393 58.200 -0.290 0.000 0.887 102 S CB 2.468 65.402 63.200 -0.443 0.000 1.095 102 S HN 0.809 nan 8.310 nan 0.000 0.476 103 A N 1.755 124.396 122.820 -0.298 0.000 2.515 103 A HA 0.909 5.230 4.320 0.002 0.000 0.298 103 A C -3.299 174.171 177.584 -0.190 0.000 1.059 103 A CA -1.984 49.937 52.037 -0.194 0.000 0.698 103 A CB 0.968 19.870 19.000 -0.164 0.000 1.289 103 A HN 0.606 nan 8.150 nan 0.000 0.404 104 P HA 0.083 nan 4.420 nan 0.000 0.266 104 P C 1.011 178.258 177.300 -0.089 0.000 1.195 104 P CA -0.161 62.889 63.100 -0.084 0.000 0.768 104 P CB 0.451 32.139 31.700 -0.021 0.000 0.838 105 I N 3.067 123.586 120.570 -0.085 0.000 2.194 105 I HA -0.298 3.873 4.170 0.002 0.000 0.246 105 I C 1.583 177.670 176.117 -0.049 0.000 1.093 105 I CA 2.009 63.267 61.300 -0.071 0.000 1.355 105 I CB -0.544 37.423 38.000 -0.056 0.000 1.046 105 I HN 0.351 nan 8.210 nan 0.000 0.413 106 E N -0.286 119.893 120.200 -0.034 0.000 2.150 106 E HA -0.252 4.099 4.350 0.002 0.000 0.193 106 E C 2.103 178.686 176.600 -0.027 0.000 0.985 106 E CA 1.145 57.531 56.400 -0.024 0.000 0.814 106 E CB -0.341 29.351 29.700 -0.013 0.000 0.752 106 E HN 0.665 nan 8.360 nan 0.000 0.466 107 Q N 0.438 120.219 119.800 -0.032 0.000 2.079 107 Q HA -0.135 4.206 4.340 0.002 0.000 0.200 107 Q C 1.994 177.965 176.000 -0.050 0.000 0.974 107 Q CA 1.368 57.150 55.803 -0.035 0.000 0.840 107 Q CB 0.130 28.850 28.738 -0.029 0.000 0.898 107 Q HN 0.195 nan 8.270 nan 0.000 0.430 108 V N 1.278 121.153 119.914 -0.064 0.000 2.295 108 V HA -0.270 3.851 4.120 0.002 0.000 0.246 108 V C 2.279 178.343 176.094 -0.050 0.000 1.049 108 V CA 2.273 64.532 62.300 -0.069 0.000 1.024 108 V CB -0.769 31.005 31.823 -0.082 0.000 0.648 108 V HN 0.508 nan 8.190 nan 0.000 0.447 109 E N -0.076 120.099 120.200 -0.040 0.000 2.085 109 E HA -0.342 4.009 4.350 0.002 0.000 0.194 109 E C 2.249 178.833 176.600 -0.027 0.000 0.994 109 E CA 1.770 58.153 56.400 -0.029 0.000 0.801 109 E CB -0.075 29.611 29.700 -0.022 0.000 0.743 109 E HN 0.582 nan 8.360 nan 0.000 0.453 110 Q N 0.576 120.359 119.800 -0.028 0.000 2.079 110 Q HA -0.081 4.260 4.340 0.002 0.000 0.200 110 Q C 1.855 177.838 176.000 -0.028 0.000 0.974 110 Q CA 2.103 57.891 55.803 -0.026 0.000 0.840 110 Q CB -0.542 28.181 28.738 -0.025 0.000 0.898 110 Q HN 0.317 nan 8.270 nan 0.000 0.430 111 A N -0.046 122.752 122.820 -0.036 0.000 2.015 111 A HA -0.071 4.250 4.320 0.002 0.000 0.219 111 A C 2.085 179.647 177.584 -0.036 0.000 1.163 111 A CA 1.101 53.114 52.037 -0.040 0.000 0.646 111 A CB -0.618 18.349 19.000 -0.055 0.000 0.806 111 A HN 0.459 nan 8.150 nan 0.000 0.448 112 L N -0.961 120.241 121.223 -0.034 0.000 2.217 112 L HA -0.046 4.295 4.340 0.002 0.000 0.211 112 L C 0.462 177.319 176.870 -0.022 0.000 1.107 112 L CA 0.360 55.182 54.840 -0.029 0.000 0.783 112 L CB -0.277 41.766 42.059 -0.026 0.000 0.919 112 L HN 0.095 nan 8.230 nan 0.000 0.442 113 K N 1.557 121.945 120.400 -0.020 0.000 2.405 113 K HA -0.102 4.219 4.320 0.002 0.000 0.273 113 K C 0.195 176.786 176.600 -0.014 0.000 1.116 113 K CA 0.586 56.864 56.287 -0.016 0.000 1.155 113 K CB -0.453 32.038 32.500 -0.015 0.000 0.858 113 K HN 0.088 nan 8.250 nan 0.000 0.477 114 E N 1.163 121.356 120.200 -0.012 0.000 2.328 114 E HA -0.326 4.025 4.350 0.002 0.000 0.233 114 E C -0.582 176.011 176.600 -0.012 0.000 1.219 114 E CA 0.387 56.781 56.400 -0.010 0.000 0.717 114 E CB -0.896 28.799 29.700 -0.009 0.000 1.210 114 E HN 0.418 nan 8.360 nan 0.000 0.381 115 N N 0.049 118.741 118.700 -0.014 0.000 2.746 115 N HA 0.158 4.899 4.740 0.002 0.000 0.250 115 N C -1.836 173.664 175.510 -0.016 0.000 1.146 115 N CA -2.263 50.777 53.050 -0.017 0.000 0.828 115 N CB 1.012 39.486 38.487 -0.022 0.000 1.158 115 N HN -0.144 nan 8.380 nan 0.000 0.519 116 P HA -0.102 nan 4.420 nan 0.000 0.218 116 P C 0.504 177.796 177.300 -0.013 0.000 1.148 116 P CA 1.139 64.233 63.100 -0.011 0.000 0.822 116 P CB 0.766 32.462 31.700 -0.007 0.000 0.784 117 E N -0.120 120.071 120.200 -0.015 0.000 2.072 117 E HA -0.125 4.226 4.350 0.002 0.000 0.191 117 E C 2.002 178.586 176.600 -0.026 0.000 0.985 117 E CA 0.709 57.098 56.400 -0.018 0.000 0.801 117 E CB -1.250 28.440 29.700 -0.017 0.000 0.750 117 E HN 0.148 nan 8.360 nan 0.000 0.452 118 L N 0.529 121.733 121.223 -0.032 0.000 2.109 118 L HA -0.070 4.271 4.340 0.002 0.000 0.207 118 L C 1.952 178.800 176.870 -0.036 0.000 1.086 118 L CA 1.777 56.589 54.840 -0.045 0.000 0.760 118 L CB -0.619 41.408 42.059 -0.052 0.000 0.910 118 L HN 0.146 nan 8.230 nan 0.000 0.437 119 S N -1.360 114.325 115.700 -0.025 0.000 2.423 119 S HA -0.213 4.258 4.470 0.002 0.000 0.231 119 S C 1.938 176.531 174.600 -0.012 0.000 1.014 119 S CA 1.263 59.453 58.200 -0.017 0.000 0.965 119 S CB -0.669 62.523 63.200 -0.012 0.000 0.785 119 S HN 0.442 nan 8.310 nan 0.000 0.495 120 M N 2.028 121.621 119.600 -0.012 0.000 2.156 120 M HA 0.225 4.706 4.480 0.002 0.000 0.264 120 M C 1.843 178.140 176.300 -0.006 0.000 1.067 120 M CA 1.292 56.588 55.300 -0.006 0.000 1.131 120 M CB -0.868 31.729 32.600 -0.005 0.000 1.368 120 M HN 0.301 nan 8.290 nan 0.000 0.416 121 L N -0.885 120.329 121.223 -0.017 0.000 2.042 121 L HA -0.274 4.067 4.340 0.002 0.000 0.210 121 L C 2.464 179.330 176.870 -0.007 0.000 1.076 121 L CA 1.115 55.943 54.840 -0.020 0.000 0.749 121 L CB -0.770 41.255 42.059 -0.057 0.000 0.893 121 L HN 0.357 nan 8.230 nan 0.000 0.432 122 M N -0.796 118.795 119.600 -0.014 0.000 2.175 122 M HA -0.188 4.293 4.480 0.002 0.000 0.264 122 M C 2.352 178.660 176.300 0.013 0.000 1.063 122 M CA 1.628 56.927 55.300 -0.002 0.000 1.119 122 M CB -0.828 31.765 32.600 -0.011 0.000 1.377 122 M HN 0.276 nan 8.290 nan 0.000 0.415 123 L N -0.521 120.707 121.223 0.009 0.000 2.017 123 L HA -0.252 4.089 4.340 0.002 0.000 0.208 123 L C 2.640 179.522 176.870 0.021 0.000 1.073 123 L CA 1.410 56.258 54.840 0.014 0.000 0.745 123 L CB -0.387 41.678 42.059 0.010 0.000 0.894 123 L HN 0.324 nan 8.230 nan 0.000 0.432 124 R N -0.659 119.854 120.500 0.022 0.000 2.096 124 R HA -0.139 4.202 4.340 0.002 0.000 0.235 124 R C 2.229 178.555 176.300 0.042 0.000 1.127 124 R CA 1.240 57.357 56.100 0.029 0.000 0.968 124 R CB -0.692 29.627 30.300 0.031 0.000 0.861 124 R HN 0.442 nan 8.270 nan 0.000 0.440 125 G N 1.302 110.134 108.800 0.053 0.000 2.421 125 G HA2 -0.216 3.745 3.960 0.002 0.000 0.216 125 G HA3 -0.216 3.745 3.960 0.002 0.000 0.216 125 G C 1.459 176.394 174.900 0.058 0.000 1.171 125 G CA 0.420 45.566 45.100 0.076 0.000 0.775 125 G HN 0.129 nan 8.290 nan 0.000 0.543 126 L N 1.441 122.690 121.223 0.043 0.000 2.141 126 L HA -0.078 4.263 4.340 0.002 0.000 0.209 126 L C 3.290 180.179 176.870 0.031 0.000 1.094 126 L CA 1.401 56.263 54.840 0.036 0.000 0.763 126 L CB -0.375 41.703 42.059 0.030 0.000 0.908 126 L HN 0.453 nan 8.230 nan 0.000 0.437 127 S N -1.441 114.276 115.700 0.028 0.000 2.368 127 S HA -0.201 4.270 4.470 0.002 0.000 0.224 127 S C 2.220 176.831 174.600 0.019 0.000 1.029 127 S CA 1.320 59.533 58.200 0.022 0.000 0.988 127 S CB -0.370 62.842 63.200 0.019 0.000 0.838 127 S HN 0.350 nan 8.310 nan 0.000 0.462 128 S N 1.833 117.547 115.700 0.022 0.000 2.368 128 S HA -0.143 4.328 4.470 0.002 0.000 0.225 128 S C 2.123 176.728 174.600 0.010 0.000 1.030 128 S CA 1.504 59.713 58.200 0.014 0.000 0.999 128 S CB -0.601 62.612 63.200 0.022 0.000 0.844 128 S HN 0.637 nan 8.310 nan 0.000 0.459 129 R N 1.152 121.664 120.500 0.020 0.000 2.081 129 R HA 0.079 4.420 4.340 0.002 0.000 0.235 129 R C 2.045 178.352 176.300 0.010 0.000 1.131 129 R CA 1.883 57.989 56.100 0.011 0.000 0.960 129 R CB -0.941 29.371 30.300 0.020 0.000 0.856 129 R HN 0.582 nan 8.270 nan 0.000 0.436 130 I N 0.150 120.731 120.570 0.018 0.000 2.179 130 I HA -0.287 3.884 4.170 0.002 0.000 0.242 130 I C 2.113 178.239 176.117 0.015 0.000 1.088 130 I CA 1.260 62.574 61.300 0.023 0.000 1.357 130 I CB -0.295 37.720 38.000 0.025 0.000 1.051 130 I HN 0.173 nan 8.210 nan 0.000 0.409 131 L N 0.040 121.268 121.223 0.008 0.000 2.042 131 L HA -0.268 4.073 4.340 0.002 0.000 0.210 131 L C 2.654 179.521 176.870 -0.005 0.000 1.076 131 L CA 1.642 56.482 54.840 0.001 0.000 0.749 131 L CB -0.700 41.356 42.059 -0.006 0.000 0.893 131 L HN 0.368 nan 8.230 nan 0.000 0.432 132 Q N -0.827 118.966 119.800 -0.012 0.000 2.119 132 Q HA -0.150 4.191 4.340 0.002 0.000 0.201 132 Q C 2.151 178.148 176.000 -0.006 0.000 0.972 132 Q CA 1.873 57.663 55.803 -0.021 0.000 0.847 132 Q CB -0.194 28.520 28.738 -0.039 0.000 0.903 132 Q HN 0.485 nan 8.270 nan 0.000 0.433 133 T N 1.181 115.739 114.554 0.006 0.000 2.788 133 T HA -0.147 4.204 4.350 0.002 0.000 0.268 133 T C 1.421 176.139 174.700 0.029 0.000 1.044 133 T CA 1.258 63.374 62.100 0.026 0.000 1.139 133 T CB -0.128 68.766 68.868 0.043 0.000 0.867 133 T HN 0.337 nan 8.240 nan 0.000 0.454 134 E N 0.550 120.763 120.200 0.021 0.000 2.150 134 E HA -0.064 4.287 4.350 0.002 0.000 0.193 134 E C 2.117 178.726 176.600 0.015 0.000 0.985 134 E CA 0.764 57.174 56.400 0.018 0.000 0.814 134 E CB -0.110 29.598 29.700 0.012 0.000 0.752 134 E HN 0.341 nan 8.360 nan 0.000 0.466 135 M N -0.153 119.454 119.600 0.013 0.000 2.175 135 M HA -0.083 4.398 4.480 0.002 0.000 0.264 135 M C 2.068 178.392 176.300 0.040 0.000 1.063 135 M CA 1.185 56.496 55.300 0.018 0.000 1.119 135 M CB -0.518 32.083 32.600 0.002 0.000 1.377 135 M HN 0.181 nan 8.290 nan 0.000 0.415 136 M N -0.344 119.282 119.600 0.042 0.000 2.254 136 M HA -0.042 4.439 4.480 0.002 0.000 0.265 136 M C 2.219 178.546 176.300 0.045 0.000 1.066 136 M CA 1.104 56.440 55.300 0.059 0.000 1.123 136 M CB -0.985 31.646 32.600 0.052 0.000 1.388 136 M HN 0.217 nan 8.290 nan 0.000 0.425 137 I N -0.195 120.392 120.570 0.029 0.000 2.118 137 I HA -0.317 3.854 4.170 0.002 0.000 0.241 137 I C 2.566 178.675 176.117 -0.013 0.000 1.070 137 I CA 1.403 62.708 61.300 0.009 0.000 1.327 137 I CB -0.524 37.479 38.000 0.006 0.000 1.034 137 I HN 0.342 nan 8.210 nan 0.000 0.405 138 E N 0.760 120.956 120.200 -0.007 0.000 2.077 138 E HA -0.202 4.149 4.350 0.002 0.000 0.193 138 E C 2.079 178.684 176.600 0.008 0.000 0.989 138 E CA 1.967 58.348 56.400 -0.032 0.000 0.800 138 E CB -0.074 29.632 29.700 0.011 0.000 0.746 138 E HN 0.418 nan 8.360 nan 0.000 0.452 139 T N 1.662 116.275 114.554 0.099 0.000 2.643 139 T HA -0.106 4.245 4.350 0.002 0.000 0.264 139 T C 2.023 176.820 174.700 0.162 0.000 1.045 139 T CA 1.422 63.637 62.100 0.192 0.000 1.155 139 T CB -0.216 68.756 68.868 0.172 0.000 0.863 139 T HN 0.170 nan 8.240 nan 0.000 0.420 140 L N 0.707 121.970 121.223 0.066 0.000 2.313 140 L HA 0.123 4.464 4.340 0.002 0.000 0.214 140 L C 2.920 179.791 176.870 0.001 0.000 1.119 140 L CA 0.493 55.353 54.840 0.034 0.000 0.809 140 L CB -0.612 41.453 42.059 0.009 0.000 0.933 140 L HN 0.222 nan 8.230 nan 0.000 0.449 141 A N -1.206 121.579 122.820 -0.058 0.000 2.019 141 A HA -0.138 4.183 4.320 0.002 0.000 0.219 141 A C 0.917 178.425 177.584 -0.126 0.000 1.164 141 A CA 0.715 52.683 52.037 -0.115 0.000 0.644 141 A CB -0.701 18.195 19.000 -0.174 0.000 0.805 141 A HN 0.344 nan 8.150 nan 0.000 0.449 142 H N -0.000 119.070 119.070 0.000 0.000 3.004 142 H HA 0.125 4.683 4.556 0.002 0.000 0.316 142 H C 0.879 176.203 175.328 -0.006 0.000 1.014 142 H CA 0.339 56.386 56.048 -0.000 0.000 1.454 142 H CB 0.500 30.265 29.762 0.005 0.000 1.472 142 H HN 0.419 nan 8.280 nan 0.000 0.571 143 R N 1.440 122.003 120.500 0.106 0.000 2.240 143 R HA -0.023 4.318 4.340 0.002 0.000 0.203 143 R C 0.216 176.545 176.300 0.049 0.000 1.011 143 R CA 0.465 56.597 56.100 0.054 0.000 1.007 143 R CB 0.249 30.567 30.300 0.031 0.000 0.911 143 R HN 0.663 nan 8.270 nan 0.000 0.468 144 D N 0.016 120.455 120.400 0.064 0.000 2.168 144 D HA 0.050 4.691 4.640 0.002 0.000 0.246 144 D C 0.895 177.201 176.300 0.010 0.000 1.050 144 D CA -0.370 53.646 54.000 0.026 0.000 0.857 144 D CB 1.469 42.277 40.800 0.015 0.000 1.169 144 D HN -0.263 nan 8.370 nan 0.000 0.453 145 M N 2.040 121.638 119.600 -0.003 0.000 2.159 145 M HA -0.043 4.438 4.480 0.002 0.000 0.263 145 M C 2.168 178.449 176.300 -0.031 0.000 1.063 145 M CA 1.232 56.524 55.300 -0.014 0.000 1.110 145 M CB -1.274 31.316 32.600 -0.017 0.000 1.374 145 M HN 0.758 nan 8.290 nan 0.000 0.411 146 G N -0.434 108.343 108.800 -0.038 0.000 2.476 146 G HA2 -0.216 3.745 3.960 0.002 0.000 0.218 146 G HA3 -0.216 3.745 3.960 0.002 0.000 0.218 146 G C 1.714 176.559 174.900 -0.092 0.000 1.164 146 G CA 1.395 46.463 45.100 -0.053 0.000 0.768 146 G HN 0.494 nan 8.290 nan 0.000 0.560 147 S N 0.002 115.613 115.700 -0.148 0.000 2.387 147 S HA 0.011 4.482 4.470 0.002 0.000 0.226 147 S C 2.358 176.752 174.600 -0.344 0.000 1.026 147 S CA 0.550 58.541 58.200 -0.348 0.000 0.972 147 S CB -0.115 62.737 63.200 -0.580 0.000 0.814 147 S HN 0.378 nan 8.310 nan 0.000 0.477 148 R N 0.687 121.113 120.500 -0.123 0.000 2.091 148 R HA -0.080 4.261 4.340 0.002 0.000 0.238 148 R C 2.314 178.636 176.300 0.037 0.000 1.136 148 R CA 1.234 57.346 56.100 0.020 0.000 0.959 148 R CB -0.712 29.610 30.300 0.036 0.000 0.856 148 R HN 0.295 nan 8.270 nan 0.000 0.437 149 L N 0.903 122.129 121.223 0.005 0.000 2.017 149 L HA -0.141 4.200 4.340 0.002 0.000 0.208 149 L C 2.147 179.056 176.870 0.065 0.000 1.073 149 L CA 1.561 56.432 54.840 0.051 0.000 0.745 149 L CB -0.418 41.643 42.059 0.004 0.000 0.894 149 L HN -0.106 nan 8.230 nan 0.000 0.432 150 V N -0.763 119.145 119.914 -0.010 0.000 2.287 150 V HA -0.295 3.826 4.120 0.002 0.000 0.248 150 V C 2.620 178.719 176.094 0.008 0.000 1.053 150 V CA 1.979 64.267 62.300 -0.020 0.000 1.027 150 V CB -0.769 31.016 31.823 -0.064 0.000 0.646 150 V HN 0.531 nan 8.190 nan 0.000 0.447 151 S N -0.568 115.141 115.700 0.015 0.000 2.368 151 S HA -0.188 4.283 4.470 0.002 0.000 0.225 151 S C 1.781 176.446 174.600 0.109 0.000 1.030 151 S CA 1.772 60.018 58.200 0.076 0.000 0.999 151 S CB -0.458 62.838 63.200 0.159 0.000 0.844 151 S HN 0.573 nan 8.310 nan 0.000 0.459 152 F N 2.422 122.371 119.950 -0.002 0.000 2.095 152 F HA -0.074 4.454 4.527 0.001 0.000 0.298 152 F C 1.841 177.642 175.800 0.002 0.000 1.104 152 F CA 1.161 59.157 58.000 -0.007 0.000 1.232 152 F CB -0.516 38.478 39.000 -0.009 0.000 0.987 152 F HN 0.104 nan 8.300 nan 0.000 0.475 153 L N -0.368 120.844 121.223 -0.019 0.000 2.042 153 L HA -0.272 4.069 4.340 0.002 0.000 0.210 153 L C 2.460 179.260 176.870 -0.117 0.000 1.076 153 L CA 1.345 56.131 54.840 -0.090 0.000 0.749 153 L CB -0.857 41.193 42.059 -0.016 0.000 0.893 153 L HN 0.226 nan 8.230 nan 0.000 0.432 154 L N -0.627 120.553 121.223 -0.073 0.000 2.141 154 L HA -0.208 4.133 4.340 0.002 0.000 0.209 154 L C 2.455 179.270 176.870 -0.091 0.000 1.094 154 L CA 1.059 55.863 54.840 -0.061 0.000 0.763 154 L CB -0.393 41.651 42.059 -0.025 0.000 0.908 154 L HN 0.224 nan 8.230 nan 0.000 0.437 155 I N -0.131 120.355 120.570 -0.141 0.000 2.179 155 I HA -0.315 3.856 4.170 0.002 0.000 0.242 155 I C 2.397 178.404 176.117 -0.184 0.000 1.088 155 I CA 1.479 62.677 61.300 -0.170 0.000 1.357 155 I CB -0.295 37.575 38.000 -0.217 0.000 1.051 155 I HN 0.236 nan 8.210 nan 0.000 0.409 156 L N -0.277 120.788 121.223 -0.264 0.000 2.141 156 L HA -0.227 4.114 4.340 0.002 0.000 0.209 156 L C 2.751 179.628 176.870 0.012 0.000 1.094 156 L CA 0.997 55.782 54.840 -0.091 0.000 0.763 156 L CB -0.736 41.221 42.059 -0.170 0.000 0.908 156 L HN 0.405 nan 8.230 nan 0.000 0.437 157 C N -0.093 119.181 119.300 -0.044 0.000 2.432 157 C HA -0.144 4.317 4.460 0.002 0.000 0.277 157 C C 2.996 177.965 174.990 -0.035 0.000 1.249 157 C CA 0.746 59.751 59.018 -0.021 0.000 1.725 157 C CB -0.884 26.837 27.740 -0.031 0.000 2.028 157 C HN 0.439 nan 8.230 nan 0.000 0.477 158 R N 0.601 121.062 120.500 -0.065 0.000 2.075 158 R HA -0.103 4.238 4.340 0.002 0.000 0.232 158 R C 1.628 177.834 176.300 -0.157 0.000 1.126 158 R CA 1.598 57.644 56.100 -0.090 0.000 0.963 158 R CB -0.309 29.938 30.300 -0.087 0.000 0.858 158 R HN 0.546 nan 8.270 nan 0.000 0.435 159 D N -0.986 119.284 120.400 -0.216 0.000 2.194 159 D HA -0.061 4.580 4.640 0.002 0.000 0.204 159 D C 0.571 176.372 176.300 -0.832 0.000 0.964 159 D CA 1.189 54.867 54.000 -0.537 0.000 0.846 159 D CB 0.252 40.690 40.800 -0.602 0.000 0.962 159 D HN 0.181 nan 8.370 nan 0.000 0.490 160 F N -0.647 119.269 119.950 -0.056 0.000 2.936 160 F HA 0.315 4.843 4.527 0.002 0.000 0.334 160 F C 1.104 176.886 175.800 -0.031 0.000 1.170 160 F CA -0.660 57.319 58.000 -0.037 0.000 1.104 160 F CB 0.570 39.553 39.000 -0.028 0.000 1.216 160 F HN -0.250 nan 8.300 nan 0.000 0.518 161 G N 1.183 110.025 108.800 0.070 0.000 2.432 161 G HA2 0.480 4.441 3.960 0.002 0.000 0.257 161 G HA3 0.480 4.441 3.960 0.002 0.000 0.257 161 G C -0.873 174.045 174.900 0.029 0.000 1.238 161 G CA -0.175 44.951 45.100 0.044 0.000 0.838 161 G HN -0.057 nan 8.290 nan 0.000 0.547 162 V N 4.984 124.917 119.914 0.031 0.000 2.407 162 V HA 0.275 4.396 4.120 0.002 0.000 0.291 162 V C -1.969 174.136 176.094 0.019 0.000 1.018 162 V CA -1.454 60.860 62.300 0.023 0.000 0.842 162 V CB 2.033 33.873 31.823 0.029 0.000 0.996 162 V HN 0.594 nan 8.190 nan 0.000 0.426 163 P HA 0.197 nan 4.420 nan 0.000 0.266 163 P C -0.454 176.857 177.300 0.019 0.000 1.193 163 P CA 0.145 63.254 63.100 0.015 0.000 0.770 163 P CB 0.328 32.034 31.700 0.011 0.000 0.836 164 C N -0.662 118.654 119.300 0.026 0.000 3.320 164 C HA 0.782 5.243 4.460 0.002 0.000 0.335 164 C C 1.679 176.690 174.990 0.037 0.000 1.430 164 C CA -0.036 58.999 59.018 0.028 0.000 1.271 164 C CB 0.844 28.605 27.740 0.034 0.000 1.609 164 C HN 0.598 nan 8.230 nan 0.000 0.457 165 A N 1.387 124.226 122.820 0.031 0.000 1.859 165 A HA -0.212 4.109 4.320 0.002 0.000 0.218 165 A C 1.629 179.241 177.584 0.046 0.000 1.209 165 A CA 2.908 54.962 52.037 0.028 0.000 0.639 165 A CB -1.091 17.919 19.000 0.016 0.000 0.835 165 A HN 1.104 nan 8.150 nan 0.000 0.450 166 D N -1.869 118.580 120.400 0.082 0.000 2.269 166 D HA 0.317 4.958 4.640 0.002 0.000 0.208 166 D C 1.111 177.540 176.300 0.215 0.000 0.963 166 D CA 1.426 55.504 54.000 0.129 0.000 0.864 166 D CB -0.249 40.646 40.800 0.158 0.000 0.936 166 D HN 0.679 nan 8.370 nan 0.000 0.505 167 G N -0.434 108.462 108.800 0.159 0.000 2.570 167 G HA2 0.333 4.294 3.960 0.002 0.000 0.072 167 G HA3 0.333 4.294 3.960 0.002 0.000 0.072 167 G C -1.462 173.471 174.900 0.054 0.000 1.030 167 G CA -0.469 44.695 45.100 0.105 0.000 1.277 167 G HN 0.132 nan 8.290 nan 0.000 0.559 168 I N 1.493 122.079 120.570 0.027 0.000 2.534 168 I HA 0.440 4.611 4.170 0.002 0.000 0.288 168 I C -0.753 175.364 176.117 0.001 0.000 1.077 168 I CA -0.552 60.756 61.300 0.013 0.000 1.051 168 I CB 2.622 40.624 38.000 0.004 0.000 1.234 168 I HN 0.255 nan 8.210 nan 0.000 0.425 169 T N 6.695 121.258 114.554 0.015 0.000 2.743 169 T HA 0.498 4.849 4.350 0.002 0.000 0.293 169 T C 0.169 174.885 174.700 0.026 0.000 0.945 169 T CA -0.276 61.835 62.100 0.019 0.000 1.030 169 T CB 0.478 69.366 68.868 0.033 0.000 0.912 169 T HN 0.254 nan 8.240 nan 0.000 0.483 170 I N 3.111 123.693 120.570 0.020 0.000 2.517 170 I HA 0.055 4.226 4.170 0.002 0.000 0.285 170 I C 0.863 177.003 176.117 0.038 0.000 1.106 170 I CA -0.039 61.285 61.300 0.039 0.000 1.402 170 I CB 0.469 38.481 38.000 0.019 0.000 1.399 170 I HN 0.599 nan 8.210 nan 0.000 0.535 171 D N 8.271 128.714 120.400 0.071 0.000 3.134 171 D HA 0.359 5.000 4.640 0.002 0.000 0.248 171 D C -0.740 175.556 176.300 -0.007 0.000 1.273 171 D CA 0.123 54.153 54.000 0.050 0.000 0.904 171 D CB -0.171 40.682 40.800 0.090 0.000 1.089 171 D HN 0.296 nan 8.370 nan 0.000 0.478 172 L N -0.097 121.096 121.223 -0.051 0.000 2.466 172 L HA 0.438 4.779 4.340 0.002 0.000 0.258 172 L C -0.137 176.678 176.870 -0.091 0.000 0.973 172 L CA -1.172 53.596 54.840 -0.119 0.000 0.826 172 L CB 2.220 44.142 42.059 -0.230 0.000 1.372 172 L HN -0.260 nan 8.230 nan 0.000 0.409 173 K N 2.797 123.133 120.400 -0.106 0.000 2.285 173 K HA 0.548 4.869 4.320 0.002 0.000 0.286 173 K C -1.132 175.388 176.600 -0.133 0.000 1.072 173 K CA -0.225 56.008 56.287 -0.090 0.000 0.913 173 K CB 0.882 33.333 32.500 -0.081 0.000 1.067 173 K HN 0.382 nan 8.250 nan 0.000 0.479 174 L N 2.670 123.839 121.223 -0.090 0.000 2.296 174 L HA 0.228 4.569 4.340 0.002 0.000 0.286 174 L C 0.406 177.251 176.870 -0.042 0.000 1.023 174 L CA -0.616 54.161 54.840 -0.105 0.000 0.812 174 L CB 1.737 43.789 42.059 -0.012 0.000 1.223 174 L HN 0.643 nan 8.230 nan 0.000 0.421 175 S N 0.766 116.407 115.700 -0.097 0.000 2.586 175 S HA 0.229 4.700 4.470 0.002 0.000 0.274 175 S C 1.003 175.671 174.600 0.114 0.000 1.281 175 S CA -0.471 57.711 58.200 -0.030 0.000 1.035 175 S CB 0.693 63.839 63.200 -0.090 0.000 0.962 175 S HN 0.685 nan 8.310 nan 0.000 0.512 176 H N 1.070 120.116 119.070 -0.040 0.000 2.352 176 H HA -0.160 4.397 4.556 0.002 0.000 0.299 176 H C 2.146 177.463 175.328 -0.019 0.000 1.097 176 H CA 1.769 57.807 56.048 -0.018 0.000 1.311 176 H CB 0.021 29.773 29.762 -0.018 0.000 1.377 176 H HN 0.750 nan 8.280 nan 0.000 0.504 177 Q N 1.448 121.305 119.800 0.094 0.000 2.084 177 Q HA -0.105 4.236 4.340 0.002 0.000 0.202 177 Q C 2.390 178.404 176.000 0.024 0.000 0.978 177 Q CA 1.593 57.419 55.803 0.039 0.000 0.844 177 Q CB -0.269 28.475 28.738 0.010 0.000 0.898 177 Q HN 0.419 nan 8.270 nan 0.000 0.426 178 A N 0.229 123.051 122.820 0.003 0.000 1.902 178 A HA -0.123 4.198 4.320 0.002 0.000 0.217 178 A C 2.134 179.808 177.584 0.150 0.000 1.181 178 A CA 1.471 53.518 52.037 0.017 0.000 0.623 178 A CB -0.712 18.162 19.000 -0.211 0.000 0.818 178 A HN 0.494 nan 8.150 nan 0.000 0.443 179 I N -0.250 120.399 120.570 0.132 0.000 2.179 179 I HA -0.286 3.885 4.170 0.002 0.000 0.242 179 I C 2.998 179.068 176.117 -0.080 0.000 1.088 179 I CA 1.058 62.420 61.300 0.103 0.000 1.357 179 I CB -0.391 37.694 38.000 0.141 0.000 1.051 179 I HN 0.358 nan 8.210 nan 0.000 0.409 180 A N 0.569 123.372 122.820 -0.029 0.000 1.883 180 A HA -0.258 4.063 4.320 0.002 0.000 0.217 180 A C 2.204 179.745 177.584 -0.071 0.000 1.186 180 A CA 1.935 53.942 52.037 -0.050 0.000 0.624 180 A CB -0.681 18.313 19.000 -0.010 0.000 0.822 180 A HN 0.465 nan 8.150 nan 0.000 0.444 181 E N -0.350 119.825 120.200 -0.041 0.000 2.085 181 E HA -0.127 4.224 4.350 0.002 0.000 0.194 181 E C 2.316 178.851 176.600 -0.107 0.000 0.994 181 E CA 0.965 57.341 56.400 -0.039 0.000 0.801 181 E CB -0.309 29.394 29.700 0.004 0.000 0.743 181 E HN 0.638 nan 8.360 nan 0.000 0.453 182 A N 1.640 124.336 122.820 -0.206 0.000 1.902 182 A HA -0.160 4.161 4.320 0.002 0.000 0.217 182 A C 2.226 179.572 177.584 -0.398 0.000 1.181 182 A CA 1.506 53.294 52.037 -0.415 0.000 0.623 182 A CB -0.691 17.726 19.000 -0.971 0.000 0.818 182 A HN 0.421 nan 8.150 nan 0.000 0.443 183 I N -4.750 115.593 120.570 -0.379 0.000 3.883 183 I HA 0.489 4.660 4.170 0.002 0.000 0.326 183 I C 1.058 177.104 176.117 -0.118 0.000 1.283 183 I CA 0.559 61.713 61.300 -0.244 0.000 1.161 183 I CB -0.062 37.804 38.000 -0.223 0.000 1.012 183 I HN 0.395 nan 8.210 nan 0.000 0.421 184 G N 1.656 110.397 108.800 -0.097 0.000 2.171 184 G HA2 -0.261 3.700 3.960 0.002 0.000 0.238 184 G HA3 -0.261 3.700 3.960 0.002 0.000 0.238 184 G C 0.064 174.942 174.900 -0.037 0.000 1.039 184 G CA 0.417 45.488 45.100 -0.049 0.000 0.759 184 G HN 0.620 nan 8.290 nan 0.000 0.501 185 S N -1.377 114.296 115.700 -0.044 0.000 2.795 185 S HA 0.915 5.386 4.470 0.002 0.000 0.308 185 S C 0.640 175.229 174.600 -0.018 0.000 1.098 185 S CA 0.746 58.928 58.200 -0.030 0.000 0.934 185 S CB 1.436 64.614 63.200 -0.037 0.000 1.300 185 S HN 1.373 nan 8.310 nan 0.000 0.566 186 T N -0.344 114.204 114.554 -0.011 0.000 2.940 186 T HA 0.477 4.828 4.350 0.002 0.000 0.288 186 T C 1.050 175.753 174.700 0.006 0.000 1.033 186 T CA -0.785 61.315 62.100 -0.000 0.000 1.033 186 T CB 1.368 70.238 68.868 0.003 0.000 1.079 186 T HN 0.501 nan 8.240 nan 0.000 0.496 187 R N 0.678 121.189 120.500 0.019 0.000 2.096 187 R HA -0.104 4.237 4.340 0.002 0.000 0.240 187 R C 1.995 178.324 176.300 0.048 0.000 1.139 187 R CA 1.704 57.830 56.100 0.043 0.000 0.952 187 R CB -1.390 28.938 30.300 0.045 0.000 0.854 187 R HN 0.665 nan 8.270 nan 0.000 0.436 188 V N 0.514 120.447 119.914 0.032 0.000 2.282 188 V HA -0.274 3.847 4.120 0.002 0.000 0.249 188 V C 2.392 178.495 176.094 0.015 0.000 1.057 188 V CA 2.436 64.753 62.300 0.028 0.000 1.032 188 V CB -0.777 31.056 31.823 0.017 0.000 0.645 188 V HN 0.435 nan 8.190 nan 0.000 0.447 189 T N -0.255 114.300 114.554 0.003 0.000 2.708 189 T HA -0.160 4.191 4.350 0.002 0.000 0.266 189 T C 1.945 176.629 174.700 -0.027 0.000 1.037 189 T CA 1.627 63.720 62.100 -0.010 0.000 1.146 189 T CB -0.250 68.611 68.868 -0.013 0.000 0.865 189 T HN 0.279 nan 8.240 nan 0.000 0.435 190 V N 1.685 121.579 119.914 -0.034 0.000 2.287 190 V HA -0.212 3.909 4.120 0.002 0.000 0.248 190 V C 2.791 178.798 176.094 -0.145 0.000 1.053 190 V CA 2.123 64.374 62.300 -0.081 0.000 1.027 190 V CB -1.192 30.588 31.823 -0.071 0.000 0.646 190 V HN 0.545 nan 8.190 nan 0.000 0.447 191 T N -0.393 114.119 114.554 -0.071 0.000 2.720 191 T HA -0.264 4.088 4.350 0.002 0.000 0.268 191 T C 2.012 176.690 174.700 -0.037 0.000 1.037 191 T CA 1.942 64.022 62.100 -0.032 0.000 1.144 191 T CB -0.290 68.692 68.868 0.190 0.000 0.864 191 T HN 0.437 nan 8.240 nan 0.000 0.444 192 R N 0.668 121.158 120.500 -0.018 0.000 2.080 192 R HA -0.041 4.300 4.340 0.002 0.000 0.236 192 R C 2.402 178.682 176.300 -0.033 0.000 1.137 192 R CA 1.353 57.443 56.100 -0.017 0.000 0.943 192 R CB -0.503 29.791 30.300 -0.010 0.000 0.846 192 R HN 0.354 nan 8.270 nan 0.000 0.431 193 L N 0.618 121.813 121.223 -0.047 0.000 2.046 193 L HA -0.203 4.138 4.340 0.002 0.000 0.208 193 L C 2.476 179.308 176.870 -0.064 0.000 1.077 193 L CA 1.206 56.016 54.840 -0.051 0.000 0.747 193 L CB -0.395 41.633 42.059 -0.051 0.000 0.896 193 L HN 0.292 nan 8.230 nan 0.000 0.432 194 L N -0.664 120.497 121.223 -0.105 0.000 2.093 194 L HA -0.102 4.239 4.340 0.002 0.000 0.208 194 L C 2.705 179.534 176.870 -0.069 0.000 1.085 194 L CA 1.222 55.994 54.840 -0.113 0.000 0.755 194 L CB -1.163 40.765 42.059 -0.218 0.000 0.904 194 L HN 0.304 nan 8.230 nan 0.000 0.435 195 G N -0.165 108.604 108.800 -0.051 0.000 2.440 195 G HA2 -0.268 3.693 3.960 0.002 0.000 0.218 195 G HA3 -0.268 3.693 3.960 0.002 0.000 0.218 195 G C 1.143 176.033 174.900 -0.017 0.000 1.154 195 G CA 0.968 46.056 45.100 -0.020 0.000 0.767 195 G HN 0.292 nan 8.290 nan 0.000 0.552 196 D N 0.561 120.948 120.400 -0.021 0.000 2.084 196 D HA -0.068 4.573 4.640 0.002 0.000 0.194 196 D C 2.691 178.983 176.300 -0.013 0.000 0.990 196 D CA 0.497 54.489 54.000 -0.015 0.000 0.826 196 D CB -0.445 40.344 40.800 -0.017 0.000 0.971 196 D HN 0.284 nan 8.370 nan 0.000 0.453 197 L N 0.403 121.613 121.223 -0.021 0.000 2.042 197 L HA -0.171 4.170 4.340 0.002 0.000 0.210 197 L C 2.692 179.560 176.870 -0.003 0.000 1.076 197 L CA 1.088 55.919 54.840 -0.016 0.000 0.749 197 L CB -0.302 41.740 42.059 -0.029 0.000 0.893 197 L HN -0.002 nan 8.230 nan 0.000 0.432 198 R N -0.034 120.460 120.500 -0.010 0.000 2.075 198 R HA -0.138 4.203 4.340 0.002 0.000 0.232 198 R C 2.119 178.429 176.300 0.016 0.000 1.126 198 R CA 1.158 57.260 56.100 0.002 0.000 0.963 198 R CB 0.002 30.295 30.300 -0.012 0.000 0.858 198 R HN 0.337 nan 8.270 nan 0.000 0.435 199 E N 0.535 120.739 120.200 0.007 0.000 2.204 199 E HA -0.139 4.212 4.350 0.002 0.000 0.194 199 E C 1.407 178.015 176.600 0.013 0.000 0.989 199 E CA 0.993 57.399 56.400 0.009 0.000 0.824 199 E CB 0.061 29.764 29.700 0.004 0.000 0.756 199 E HN 0.324 nan 8.360 nan 0.000 0.477 200 K N 0.498 120.907 120.400 0.015 0.000 2.444 200 K HA 0.013 4.334 4.320 0.002 0.000 0.193 200 K C 0.189 176.809 176.600 0.034 0.000 1.024 200 K CA -0.045 56.253 56.287 0.018 0.000 1.077 200 K CB 0.304 32.811 32.500 0.013 0.000 0.833 200 K HN -0.170 nan 8.250 nan 0.000 0.517 201 K N -0.928 119.503 120.400 0.052 0.000 3.339 201 K HA -0.165 4.156 4.320 0.002 0.000 0.299 201 K C 0.509 177.216 176.600 0.177 0.000 1.270 201 K CA 0.768 57.109 56.287 0.091 0.000 0.875 201 K CB -1.771 30.753 32.500 0.039 0.000 1.298 201 K HN 0.189 nan 8.250 nan 0.000 0.485 202 M N -0.440 119.235 119.600 0.125 0.000 2.435 202 M HA 0.187 4.668 4.480 0.002 0.000 0.265 202 M C 0.993 177.320 176.300 0.045 0.000 1.104 202 M CA 0.646 56.014 55.300 0.112 0.000 1.140 202 M CB 0.194 32.817 32.600 0.038 0.000 1.372 202 M HN 0.307 nan 8.290 nan 0.000 0.456 203 I N -2.986 117.579 120.570 -0.009 0.000 3.074 203 I HA 0.712 4.883 4.170 0.002 0.000 0.310 203 I C -0.700 175.345 176.117 -0.120 0.000 1.153 203 I CA -0.945 60.238 61.300 -0.195 0.000 0.993 203 I CB 2.297 40.221 38.000 -0.126 0.000 1.237 203 I HN -0.091 nan 8.210 nan 0.000 0.443 204 S N 3.108 118.685 115.700 -0.205 0.000 2.599 204 S HA 0.809 5.280 4.470 0.002 0.000 0.287 204 S C -0.877 173.617 174.600 -0.177 0.000 1.105 204 S CA -0.777 57.364 58.200 -0.098 0.000 0.899 204 S CB 2.069 65.317 63.200 0.081 0.000 1.100 204 S HN 0.643 nan 8.310 nan 0.000 0.482 205 I N 1.766 122.149 120.570 -0.311 0.000 2.478 205 I HA 0.405 4.576 4.170 0.002 0.000 0.287 205 I C -1.404 174.435 176.117 -0.463 0.000 1.042 205 I CA -0.561 60.585 61.300 -0.256 0.000 1.067 205 I CB 1.720 39.650 38.000 -0.116 0.000 1.233 205 I HN 0.731 nan 8.210 nan 0.000 0.431 206 H N 5.298 124.373 119.070 0.008 0.000 2.658 206 H HA 0.359 4.916 4.556 0.002 0.000 0.337 206 H C -0.691 174.638 175.328 0.001 0.000 1.009 206 H CA -0.915 55.138 56.048 0.008 0.000 1.231 206 H CB 1.436 31.205 29.762 0.011 0.000 1.508 206 H HN 0.367 nan 8.280 nan 0.000 0.517 207 K N 3.302 123.755 120.400 0.089 0.000 3.156 207 K HA -0.324 3.997 4.320 0.002 0.000 0.266 207 K C -0.207 176.404 176.600 0.019 0.000 0.966 207 K CA 0.795 57.107 56.287 0.043 0.000 0.719 207 K CB -0.893 31.634 32.500 0.044 0.000 1.333 207 K HN 0.905 nan 8.250 nan 0.000 0.468 208 K N -2.128 118.277 120.400 0.008 0.000 3.472 208 K HA -0.207 4.114 4.320 0.002 0.000 0.315 208 K C -0.527 176.076 176.600 0.004 0.000 1.320 208 K CA 1.503 57.790 56.287 -0.001 0.000 0.962 208 K CB -0.789 31.697 32.500 -0.023 0.000 1.251 208 K HN 0.429 nan 8.250 nan 0.000 0.443 209 K N 1.070 121.481 120.400 0.018 0.000 2.213 209 K HA 0.420 4.741 4.320 0.002 0.000 0.270 209 K C 0.217 176.829 176.600 0.020 0.000 1.002 209 K CA -0.475 55.824 56.287 0.021 0.000 0.868 209 K CB 1.175 33.694 32.500 0.032 0.000 1.093 209 K HN 0.050 nan 8.250 nan 0.000 0.454 210 I N 2.388 122.959 120.570 0.001 0.000 2.371 210 I HA 0.069 4.240 4.170 0.002 0.000 0.290 210 I C 0.156 176.253 176.117 -0.033 0.000 1.028 210 I CA -0.118 61.166 61.300 -0.026 0.000 1.345 210 I CB 1.323 39.304 38.000 -0.031 0.000 1.407 210 I HN 0.464 nan 8.210 nan 0.000 0.501 211 T N 6.140 120.654 114.554 -0.066 0.000 2.749 211 T HA 0.342 4.693 4.350 0.002 0.000 0.287 211 T C -0.092 174.439 174.700 -0.283 0.000 0.970 211 T CA -0.436 61.596 62.100 -0.112 0.000 0.980 211 T CB 1.183 70.028 68.868 -0.038 0.000 0.924 211 T HN 0.170 nan 8.240 nan 0.000 0.456 212 V N 4.598 124.396 119.914 -0.193 0.000 2.406 212 V HA 0.184 4.305 4.120 0.002 0.000 0.272 212 V C 0.314 176.313 176.094 -0.158 0.000 1.043 212 V CA -0.693 61.493 62.300 -0.191 0.000 0.915 212 V CB 0.296 32.070 31.823 -0.081 0.000 0.988 212 V HN 0.928 nan 8.190 nan 0.000 0.466 213 H N 4.915 123.993 119.070 0.013 0.000 2.966 213 H HA 0.494 5.051 4.556 0.002 0.000 0.217 213 H C 0.069 175.402 175.328 0.008 0.000 1.906 213 H CA -0.138 55.919 56.048 0.013 0.000 1.351 213 H CB -0.180 29.591 29.762 0.015 0.000 1.722 213 H HN 0.682 nan 8.280 nan 0.000 0.562 214 K N 0.000 120.451 120.400 0.085 0.000 2.780 214 K HA 0.000 4.321 4.320 0.002 0.000 0.191 214 K CA 0.000 56.317 56.287 0.051 0.000 0.838 214 K CB 0.000 32.532 32.500 0.053 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543