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 3jyq_1_A DATA FIRST_RESID 2 DATA SEQUENCE NDSILLGLIG QGLDLSRTPA MHEAEGLAQG RATVYRRIDT LGSRASGQDL DATA SEQUENCE KTLLDAALYL GFNGLNITHP YKQAVLPLLD EVSEQATQLG AVNTVVIDAT DATA SEQUENCE GHTTGHNTDV SGFGRGMEEG LPNAKLDSVV QVGAGGVGNA VAYALVTHGV DATA SEQUENCE QKLQVADLDT SRAQALADVI NNAVGREAVV GVDARGIEDV IAAADGVVNA DATA SEQUENCE TPMGMPAHPG TAFDVSCLTK DHWVGDVVYM PIETELLKAA RALGCETLDG DATA SEQUENCE TRMAIHQAVD AFRLFTGLEP DVSRMRETFL SL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.515 175.510 0.009 0.000 1.280 2 N CA 0.000 53.058 53.050 0.014 0.000 0.885 2 N CB 0.000 38.494 38.487 0.011 0.000 1.341 3 D N 2.315 122.717 120.400 0.003 0.000 2.493 3 D HA 0.012 4.651 4.640 -0.000 0.000 0.240 3 D C 0.664 176.958 176.300 -0.010 0.000 1.142 3 D CA 0.775 54.771 54.000 -0.006 0.000 0.872 3 D CB 0.857 41.650 40.800 -0.011 0.000 1.173 3 D HN 0.208 nan 8.370 nan 0.000 0.467 4 S N 1.735 117.423 115.700 -0.019 0.000 2.579 4 S HA 0.356 4.826 4.470 -0.000 0.000 0.275 4 S C 0.278 174.847 174.600 -0.052 0.000 1.345 4 S CA -0.610 57.574 58.200 -0.027 0.000 1.031 4 S CB 0.674 63.853 63.200 -0.035 0.000 0.892 4 S HN 0.367 nan 8.310 nan 0.000 0.529 5 I N 1.658 122.195 120.570 -0.056 0.000 2.509 5 I HA 0.455 4.625 4.170 -0.000 0.000 0.293 5 I C -1.039 174.980 176.117 -0.162 0.000 1.020 5 I CA -0.910 60.333 61.300 -0.094 0.000 1.088 5 I CB 1.860 39.831 38.000 -0.047 0.000 1.267 5 I HN 0.515 nan 8.210 nan 0.000 0.430 6 L N 7.937 128.990 121.223 -0.283 0.000 2.376 6 L HA 0.694 5.034 4.340 -0.000 0.000 0.275 6 L C -1.377 175.129 176.870 -0.607 0.000 0.987 6 L CA -0.125 54.410 54.840 -0.509 0.000 0.828 6 L CB 1.224 42.875 42.059 -0.681 0.000 1.249 6 L HN 0.479 nan 8.230 nan 0.000 0.409 7 L N 3.829 124.703 121.223 -0.582 0.000 2.359 7 L HA 1.030 5.370 4.340 -0.000 0.000 0.256 7 L C 0.031 176.572 176.870 -0.548 0.000 1.026 7 L CA -0.643 53.838 54.840 -0.597 0.000 0.828 7 L CB 2.352 43.973 42.059 -0.731 0.000 1.406 7 L HN 0.708 nan 8.230 nan 0.000 0.413 8 G N 0.404 108.821 108.800 -0.639 0.000 2.645 8 G HA2 0.612 4.572 3.960 -0.000 0.000 0.292 8 G HA3 0.612 4.572 3.960 -0.000 0.000 0.292 8 G C -2.530 172.105 174.900 -0.442 0.000 1.415 8 G CA -0.513 44.267 45.100 -0.535 0.000 0.785 8 G HN 0.336 nan 8.290 nan 0.000 0.483 9 L N 0.431 121.617 121.223 -0.061 0.000 2.372 9 L HA 0.716 5.055 4.340 -0.000 0.000 0.274 9 L C -0.888 176.037 176.870 0.091 0.000 0.988 9 L CA -0.743 54.183 54.840 0.144 0.000 0.833 9 L CB 1.318 43.605 42.059 0.380 0.000 1.236 9 L HN 0.450 nan 8.230 nan 0.000 0.410 10 I N 5.389 125.999 120.570 0.067 0.000 2.331 10 I HA 0.815 4.985 4.170 -0.000 0.000 0.292 10 I C 0.692 176.943 176.117 0.223 0.000 0.998 10 I CA -0.109 61.225 61.300 0.056 0.000 1.267 10 I CB 1.162 39.111 38.000 -0.085 0.000 1.386 10 I HN 0.813 nan 8.210 nan 0.000 0.476 11 G N 5.026 113.996 108.800 0.284 0.000 2.341 11 G HA2 0.295 4.255 3.960 -0.000 0.000 0.299 11 G HA3 0.295 4.255 3.960 -0.000 0.000 0.299 11 G C -1.929 173.115 174.900 0.240 0.000 1.274 11 G CA -0.672 44.626 45.100 0.328 0.000 0.853 11 G HN 0.446 nan 8.290 nan 0.000 0.493 12 Q N -0.595 119.287 119.800 0.136 0.000 2.333 12 Q HA 0.519 4.859 4.340 -0.000 0.000 0.267 12 Q C 0.316 176.383 176.000 0.111 0.000 1.012 12 Q CA -0.119 55.748 55.803 0.107 0.000 0.824 12 Q CB 2.021 30.788 28.738 0.047 0.000 1.290 12 Q HN 2.079 nan 8.270 nan 0.000 0.449 13 G N 2.510 111.368 108.800 0.096 0.000 2.368 13 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.290 13 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.290 13 G C 0.068 175.024 174.900 0.092 0.000 1.098 13 G CA -0.117 45.034 45.100 0.084 0.000 1.073 13 G HN 0.645 nan 8.290 nan 0.000 0.511 14 L N -0.649 120.632 121.223 0.098 0.000 2.640 14 L HA 0.175 4.515 4.340 -0.000 0.000 0.230 14 L C 1.857 178.784 176.870 0.094 0.000 1.123 14 L CA -0.075 54.832 54.840 0.111 0.000 0.900 14 L CB 0.027 42.164 42.059 0.130 0.000 1.146 14 L HN 0.136 nan 8.230 nan 0.000 0.484 15 D N 1.195 121.640 120.400 0.074 0.000 2.149 15 D HA -0.145 4.494 4.640 -0.000 0.000 0.198 15 D C 1.979 178.311 176.300 0.053 0.000 0.990 15 D CA 1.456 55.492 54.000 0.060 0.000 0.839 15 D CB 0.127 40.955 40.800 0.046 0.000 0.948 15 D HN 0.331 nan 8.370 nan 0.000 0.460 16 L N 0.013 121.270 121.223 0.058 0.000 2.607 16 L HA 0.119 4.458 4.340 -0.000 0.000 0.228 16 L C 0.954 177.862 176.870 0.064 0.000 1.123 16 L CA -0.266 54.603 54.840 0.049 0.000 0.890 16 L CB 0.118 42.203 42.059 0.044 0.000 1.103 16 L HN -0.170 nan 8.230 nan 0.000 0.468 17 S N 0.676 116.425 115.700 0.082 0.000 2.552 17 S HA 0.047 4.516 4.470 -0.000 0.000 0.289 17 S C 1.293 175.906 174.600 0.021 0.000 1.304 17 S CA -0.108 58.147 58.200 0.091 0.000 1.063 17 S CB 0.529 63.795 63.200 0.110 0.000 0.848 17 S HN 0.331 nan 8.310 nan 0.000 0.499 18 R N 2.715 123.206 120.500 -0.015 0.000 2.317 18 R HA 0.051 4.391 4.340 -0.000 0.000 0.208 18 R C 1.728 178.000 176.300 -0.047 0.000 0.914 18 R CA 0.494 56.531 56.100 -0.105 0.000 1.060 18 R CB -0.202 29.885 30.300 -0.355 0.000 1.015 18 R HN 0.590 nan 8.270 nan 0.000 0.498 19 T N 1.586 116.126 114.554 -0.022 0.000 2.777 19 T HA -0.036 4.313 4.350 -0.000 0.000 0.266 19 T C -1.080 173.431 174.700 -0.314 0.000 1.040 19 T CA 0.989 63.055 62.100 -0.058 0.000 1.141 19 T CB -0.675 68.198 68.868 0.009 0.000 0.868 19 T HN 0.138 nan 8.240 nan 0.000 0.444 20 P HA -0.031 nan 4.420 nan 0.000 0.215 20 P C 1.511 178.725 177.300 -0.143 0.000 1.157 20 P CA 1.262 64.065 63.100 -0.496 0.000 0.868 20 P CB -0.196 31.465 31.700 -0.065 0.000 0.788 21 A N -0.987 121.788 122.820 -0.076 0.000 1.902 21 A HA -0.210 4.109 4.320 -0.000 0.000 0.217 21 A C 2.231 179.794 177.584 -0.036 0.000 1.181 21 A CA 1.915 53.932 52.037 -0.034 0.000 0.623 21 A CB -1.498 17.474 19.000 -0.046 0.000 0.818 21 A HN 0.097 nan 8.150 nan 0.000 0.443 22 M N -1.649 117.915 119.600 -0.060 0.000 2.080 22 M HA -0.205 4.275 4.480 -0.000 0.000 0.260 22 M C 2.161 178.377 176.300 -0.139 0.000 1.068 22 M CA 2.000 57.234 55.300 -0.110 0.000 1.109 22 M CB -0.551 31.965 32.600 -0.139 0.000 1.342 22 M HN 0.595 nan 8.290 nan 0.000 0.405 23 H N -0.416 118.640 119.070 -0.024 0.000 2.363 23 H HA -0.047 4.508 4.556 -0.000 0.000 0.301 23 H C 1.980 177.416 175.328 0.179 0.000 1.074 23 H CA 1.321 57.474 56.048 0.174 0.000 1.354 23 H CB 0.032 30.017 29.762 0.372 0.000 1.397 23 H HN 0.400 nan 8.280 nan 0.000 0.516 24 E N 0.258 120.594 120.200 0.226 0.000 2.077 24 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 24 E C 2.384 179.040 176.600 0.093 0.000 0.989 24 E CA 0.804 57.305 56.400 0.168 0.000 0.800 24 E CB -0.084 29.688 29.700 0.120 0.000 0.746 24 E HN 0.498 nan 8.360 nan 0.000 0.452 25 A N 1.271 124.107 122.820 0.027 0.000 1.898 25 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 25 A C 2.048 179.602 177.584 -0.051 0.000 1.181 25 A CA 1.640 53.667 52.037 -0.017 0.000 0.620 25 A CB -0.301 18.671 19.000 -0.046 0.000 0.819 25 A HN 0.119 nan 8.150 nan 0.000 0.442 26 E N 0.021 120.139 120.200 -0.136 0.000 2.107 26 E HA 0.010 4.360 4.350 -0.000 0.000 0.191 26 E C 1.987 178.534 176.600 -0.089 0.000 0.982 26 E CA 1.339 57.564 56.400 -0.291 0.000 0.809 26 E CB -0.776 28.472 29.700 -0.753 0.000 0.756 26 E HN 0.380 nan 8.360 nan 0.000 0.459 27 G N 0.931 109.843 108.800 0.187 0.000 2.476 27 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 27 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 27 G C 1.516 176.516 174.900 0.167 0.000 1.164 27 G CA 1.063 46.374 45.100 0.352 0.000 0.768 27 G HN 0.352 nan 8.290 nan 0.000 0.560 28 L N 1.281 122.564 121.223 0.099 0.000 2.083 28 L HA 0.159 4.499 4.340 -0.000 0.000 0.209 28 L C 3.106 179.999 176.870 0.038 0.000 1.083 28 L CA 1.962 56.838 54.840 0.059 0.000 0.752 28 L CB -0.587 41.496 42.059 0.040 0.000 0.899 28 L HN 0.252 nan 8.230 nan 0.000 0.433 29 A N -1.557 121.274 122.820 0.017 0.000 2.019 29 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 29 A C 1.943 179.539 177.584 0.019 0.000 1.164 29 A CA 1.441 53.477 52.037 -0.001 0.000 0.644 29 A CB -0.390 18.586 19.000 -0.040 0.000 0.805 29 A HN 0.655 nan 8.150 nan 0.000 0.449 30 Q N -1.437 118.395 119.800 0.055 0.000 2.204 30 Q HA 0.292 4.632 4.340 -0.000 0.000 0.209 30 Q C 0.691 176.735 176.000 0.074 0.000 0.861 30 Q CA 0.266 56.116 55.803 0.077 0.000 0.971 30 Q CB 0.352 29.174 28.738 0.141 0.000 1.095 30 Q HN 0.838 nan 8.270 nan 0.000 0.486 31 G N 2.120 110.955 108.800 0.058 0.000 2.160 31 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.244 31 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.244 31 G C -0.176 174.754 174.900 0.049 0.000 1.022 31 G CA -0.136 44.991 45.100 0.045 0.000 0.741 31 G HN 0.252 nan 8.290 nan 0.000 0.508 32 R N -0.110 120.431 120.500 0.068 0.000 2.468 32 R HA 0.630 4.970 4.340 -0.000 0.000 0.302 32 R C 0.497 176.835 176.300 0.063 0.000 1.041 32 R CA -0.119 56.018 56.100 0.061 0.000 0.899 32 R CB 1.563 31.909 30.300 0.075 0.000 1.167 32 R HN 0.681 nan 8.270 nan 0.000 0.483 33 A N 2.393 125.236 122.820 0.038 0.000 2.566 33 A HA 0.178 4.497 4.320 -0.000 0.000 0.245 33 A C -0.132 177.473 177.584 0.035 0.000 1.056 33 A CA 0.655 52.711 52.037 0.032 0.000 0.757 33 A CB 0.174 19.182 19.000 0.013 0.000 0.979 33 A HN 0.580 nan 8.150 nan 0.000 0.508 34 T N 2.601 117.188 114.554 0.055 0.000 2.879 34 T HA 0.479 4.829 4.350 -0.000 0.000 0.290 34 T C -0.633 174.103 174.700 0.060 0.000 0.993 34 T CA -0.369 61.773 62.100 0.070 0.000 0.975 34 T CB 1.376 70.344 68.868 0.166 0.000 0.981 34 T HN 0.454 nan 8.240 nan 0.000 0.439 35 V N 3.924 123.839 119.914 0.002 0.000 2.435 35 V HA 0.472 4.592 4.120 -0.000 0.000 0.290 35 V C -1.157 174.951 176.094 0.024 0.000 1.030 35 V CA -0.799 61.503 62.300 0.002 0.000 0.881 35 V CB 1.368 33.145 31.823 -0.078 0.000 0.983 35 V HN 0.902 nan 8.190 nan 0.000 0.445 36 Y N 5.573 125.866 120.300 -0.012 0.000 2.363 36 Y HA 0.557 5.106 4.550 -0.000 0.000 0.325 36 Y C 0.174 176.100 175.900 0.044 0.000 0.984 36 Y CA -0.846 57.257 58.100 0.005 0.000 1.248 36 Y CB 0.695 39.187 38.460 0.053 0.000 1.116 36 Y HN 0.486 nan 8.280 nan 0.000 0.470 37 R N 5.033 125.608 120.500 0.124 0.000 2.368 37 R HA 0.388 4.727 4.340 -0.000 0.000 0.302 37 R C -0.378 176.041 176.300 0.198 0.000 1.002 37 R CA -0.837 55.369 56.100 0.176 0.000 0.929 37 R CB 1.371 31.762 30.300 0.152 0.000 1.073 37 R HN 0.807 nan 8.270 nan 0.000 0.464 38 R N 2.118 122.743 120.500 0.208 0.000 2.537 38 R HA 0.192 4.532 4.340 -0.000 0.000 0.280 38 R C 0.177 176.538 176.300 0.101 0.000 1.058 38 R CA 0.372 56.575 56.100 0.171 0.000 1.057 38 R CB 0.359 30.747 30.300 0.147 0.000 0.973 38 R HN 0.475 nan 8.270 nan 0.000 0.438 39 I N 2.059 122.672 120.570 0.072 0.000 2.668 39 I HA 0.101 4.271 4.170 -0.000 0.000 0.276 39 I C -0.629 175.515 176.117 0.045 0.000 1.139 39 I CA -0.400 60.911 61.300 0.018 0.000 1.133 39 I CB 1.017 38.978 38.000 -0.065 0.000 1.327 39 I HN 0.427 nan 8.210 nan 0.000 0.520 40 D N 3.441 123.878 120.400 0.063 0.000 2.359 40 D HA 0.122 4.762 4.640 -0.000 0.000 0.230 40 D C 1.326 177.671 176.300 0.076 0.000 1.118 40 D CA -0.193 53.859 54.000 0.087 0.000 0.844 40 D CB 1.591 42.441 40.800 0.083 0.000 1.059 40 D HN 0.508 nan 8.370 nan 0.000 0.493 41 T N 1.215 115.834 114.554 0.108 0.000 3.160 41 T HA 0.016 4.366 4.350 -0.000 0.000 0.257 41 T C 1.748 176.496 174.700 0.080 0.000 1.147 41 T CA 0.274 62.431 62.100 0.096 0.000 1.064 41 T CB -0.121 68.841 68.868 0.157 0.000 0.949 41 T HN 0.405 nan 8.240 nan 0.000 0.526 42 L N 0.212 121.480 121.223 0.074 0.000 2.529 42 L HA 0.389 4.728 4.340 -0.000 0.000 0.223 42 L C 1.685 178.583 176.870 0.047 0.000 1.113 42 L CA -0.202 54.672 54.840 0.057 0.000 0.861 42 L CB -0.404 41.688 42.059 0.056 0.000 1.012 42 L HN 0.385 nan 8.230 nan 0.000 0.461 43 G N -0.429 108.399 108.800 0.048 0.000 2.535 43 G HA2 0.239 4.199 3.960 -0.000 0.000 0.303 43 G HA3 0.239 4.199 3.960 -0.000 0.000 0.303 43 G C 0.975 175.894 174.900 0.032 0.000 1.237 43 G CA 0.303 45.427 45.100 0.040 0.000 0.986 43 G HN 0.130 nan 8.290 nan 0.000 0.494 44 S N -0.593 115.124 115.700 0.029 0.000 2.402 44 S HA -0.098 4.371 4.470 -0.000 0.000 0.229 44 S C 2.151 176.763 174.600 0.020 0.000 1.021 44 S CA 0.745 58.959 58.200 0.023 0.000 0.974 44 S CB -0.140 63.073 63.200 0.022 0.000 0.800 44 S HN 0.417 nan 8.310 nan 0.000 0.484 45 R N 1.963 122.476 120.500 0.022 0.000 2.055 45 R HA 0.289 4.629 4.340 -0.000 0.000 0.226 45 R C 2.231 178.535 176.300 0.008 0.000 1.135 45 R CA 1.518 57.628 56.100 0.017 0.000 0.959 45 R CB -1.352 28.960 30.300 0.021 0.000 0.854 45 R HN 0.577 nan 8.270 nan 0.000 0.431 46 A N 0.926 123.750 122.820 0.008 0.000 2.431 46 A HA 0.129 4.449 4.320 -0.000 0.000 0.239 46 A C 0.391 177.977 177.584 0.003 0.000 1.230 46 A CA -0.118 51.915 52.037 -0.007 0.000 0.928 46 A CB -0.005 18.983 19.000 -0.020 0.000 1.006 46 A HN 0.275 nan 8.150 nan 0.000 0.520 47 S N -0.882 114.828 115.700 0.016 0.000 2.549 47 S HA 0.437 4.907 4.470 -0.000 0.000 0.283 47 S C 1.258 175.868 174.600 0.015 0.000 1.320 47 S CA 0.533 58.747 58.200 0.024 0.000 1.058 47 S CB 0.908 64.124 63.200 0.027 0.000 0.882 47 S HN 1.876 nan 8.310 nan 0.000 0.498 48 G N 1.397 110.210 108.800 0.021 0.000 2.225 48 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.254 48 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.254 48 G C -0.012 174.888 174.900 0.001 0.000 0.988 48 G CA 0.145 45.253 45.100 0.013 0.000 0.625 48 G HN 0.791 nan 8.290 nan 0.000 0.527 49 Q N 1.584 121.376 119.800 -0.012 0.000 2.293 49 Q HA 0.399 4.739 4.340 -0.000 0.000 0.251 49 Q C -0.123 175.842 176.000 -0.058 0.000 0.930 49 Q CA -0.284 55.496 55.803 -0.038 0.000 0.893 49 Q CB 0.929 29.633 28.738 -0.057 0.000 1.215 49 Q HN 0.437 nan 8.270 nan 0.000 0.425 50 D N 1.633 121.994 120.400 -0.064 0.000 2.362 50 D HA -0.037 4.602 4.640 -0.000 0.000 0.242 50 D C 1.327 177.526 176.300 -0.168 0.000 1.132 50 D CA -0.331 53.620 54.000 -0.083 0.000 0.907 50 D CB 1.085 41.852 40.800 -0.056 0.000 1.195 50 D HN 0.338 nan 8.370 nan 0.000 0.429 51 L N 2.970 124.052 121.223 -0.236 0.000 2.043 51 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 51 L C 2.077 178.800 176.870 -0.245 0.000 1.075 51 L CA 1.969 56.590 54.840 -0.366 0.000 0.752 51 L CB -0.433 41.390 42.059 -0.393 0.000 0.891 51 L HN 0.431 nan 8.230 nan 0.000 0.432 52 K N -1.553 118.750 120.400 -0.162 0.000 2.097 52 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 52 K C 1.849 178.360 176.600 -0.148 0.000 1.049 52 K CA 1.877 58.082 56.287 -0.136 0.000 0.933 52 K CB -0.212 32.235 32.500 -0.088 0.000 0.717 52 K HN 0.439 nan 8.250 nan 0.000 0.442 53 T N 1.709 116.186 114.554 -0.128 0.000 2.720 53 T HA -0.134 4.215 4.350 -0.000 0.000 0.268 53 T C 1.739 176.337 174.700 -0.171 0.000 1.037 53 T CA 1.452 63.484 62.100 -0.113 0.000 1.144 53 T CB -0.105 68.716 68.868 -0.078 0.000 0.864 53 T HN 0.172 nan 8.240 nan 0.000 0.444 54 L N 0.046 121.145 121.223 -0.207 0.000 2.072 54 L HA 0.045 4.384 4.340 -0.000 0.000 0.205 54 L C 2.424 179.105 176.870 -0.315 0.000 1.079 54 L CA 0.515 55.204 54.840 -0.251 0.000 0.752 54 L CB -0.524 41.377 42.059 -0.264 0.000 0.906 54 L HN 0.202 nan 8.230 nan 0.000 0.436 55 L N 0.179 121.226 121.223 -0.293 0.000 1.994 55 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 55 L C 2.055 178.707 176.870 -0.363 0.000 1.071 55 L CA 1.968 56.630 54.840 -0.296 0.000 0.745 55 L CB -0.710 41.213 42.059 -0.226 0.000 0.892 55 L HN 0.175 nan 8.230 nan 0.000 0.431 56 D N -0.045 120.125 120.400 -0.383 0.000 2.123 56 D HA -0.186 4.453 4.640 -0.000 0.000 0.196 56 D C 2.215 177.926 176.300 -0.981 0.000 0.992 56 D CA 1.562 55.175 54.000 -0.646 0.000 0.833 56 D CB -0.302 40.219 40.800 -0.465 0.000 0.954 56 D HN 0.522 nan 8.370 nan 0.000 0.455 57 A N 1.128 123.617 122.820 -0.553 0.000 1.892 57 A HA -0.148 4.171 4.320 -0.000 0.000 0.218 57 A C 2.349 179.712 177.584 -0.368 0.000 1.188 57 A CA 2.638 54.465 52.037 -0.350 0.000 0.631 57 A CB -0.880 17.996 19.000 -0.205 0.000 0.822 57 A HN 0.255 nan 8.150 nan 0.000 0.447 58 A N -0.352 122.172 122.820 -0.493 0.000 1.933 58 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 58 A C 2.160 179.615 177.584 -0.215 0.000 1.175 58 A CA 1.512 53.199 52.037 -0.582 0.000 0.628 58 A CB -0.601 17.937 19.000 -0.770 0.000 0.814 58 A HN 0.511 nan 8.150 nan 0.000 0.444 59 L N -1.958 119.090 121.223 -0.291 0.000 2.027 59 L HA -0.188 4.152 4.340 -0.000 0.000 0.206 59 L C 2.561 179.427 176.870 -0.006 0.000 1.074 59 L CA 1.351 56.095 54.840 -0.161 0.000 0.745 59 L CB -0.953 40.968 42.059 -0.230 0.000 0.898 59 L HN 0.414 nan 8.230 nan 0.000 0.433 60 Y N 0.055 120.351 120.300 -0.006 0.000 2.293 60 Y HA -0.095 4.454 4.550 -0.001 0.000 0.291 60 Y C 2.080 178.002 175.900 0.036 0.000 1.137 60 Y CA 0.397 58.501 58.100 0.007 0.000 1.202 60 Y CB -0.514 37.942 38.460 -0.008 0.000 0.990 60 Y HN 0.111 nan 8.280 nan 0.000 0.537 61 L N -0.897 120.448 121.223 0.203 0.000 2.872 61 L HA 0.352 4.692 4.340 -0.000 0.000 0.245 61 L C 1.133 178.121 176.870 0.196 0.000 1.211 61 L CA 0.610 55.567 54.840 0.194 0.000 1.013 61 L CB -0.403 41.782 42.059 0.210 0.000 1.326 61 L HN 0.428 nan 8.230 nan 0.000 0.525 62 G N -0.014 108.887 108.800 0.167 0.000 2.137 62 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.237 62 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.237 62 G C 0.022 174.948 174.900 0.042 0.000 1.002 62 G CA -0.433 44.717 45.100 0.082 0.000 0.702 62 G HN 0.165 nan 8.290 nan 0.000 0.515 63 F N 0.487 120.380 119.950 -0.095 0.000 2.553 63 F HA 0.307 4.834 4.527 -0.000 0.000 0.356 63 F C 1.558 177.271 175.800 -0.145 0.000 1.142 63 F CA 0.469 58.379 58.000 -0.149 0.000 1.322 63 F CB 0.585 39.471 39.000 -0.191 0.000 1.126 63 F HN 0.102 nan 8.300 nan 0.000 0.599 64 N N 0.133 118.779 118.700 -0.090 0.000 2.325 64 N HA 0.325 5.065 4.740 -0.000 0.000 0.182 64 N C 0.221 175.639 175.510 -0.154 0.000 1.088 64 N CA 0.239 53.227 53.050 -0.104 0.000 0.879 64 N CB 0.574 38.975 38.487 -0.142 0.000 0.983 64 N HN 0.698 nan 8.380 nan 0.000 0.471 65 G N -0.208 108.419 108.800 -0.288 0.000 2.489 65 G HA2 0.546 4.506 3.960 -0.000 0.000 0.291 65 G HA3 0.546 4.506 3.960 -0.000 0.000 0.291 65 G C -2.148 172.458 174.900 -0.489 0.000 1.487 65 G CA -0.741 44.082 45.100 -0.462 0.000 0.795 65 G HN -0.029 nan 8.290 nan 0.000 0.513 66 L N 0.594 121.697 121.223 -0.200 0.000 2.409 66 L HA 0.534 4.874 4.340 -0.000 0.000 0.262 66 L C -0.607 176.403 176.870 0.232 0.000 0.992 66 L CA -1.226 53.554 54.840 -0.100 0.000 0.817 66 L CB 2.582 44.593 42.059 -0.081 0.000 1.350 66 L HN 0.423 nan 8.230 nan 0.000 0.411 67 N N 1.926 120.763 118.700 0.228 0.000 2.489 67 N HA 0.598 5.338 4.740 -0.000 0.000 0.284 67 N C -1.119 174.508 175.510 0.194 0.000 1.158 67 N CA -0.448 52.784 53.050 0.303 0.000 0.965 67 N CB 2.321 41.045 38.487 0.394 0.000 1.195 67 N HN 0.278 nan 8.380 nan 0.000 0.506 68 I N 0.552 121.238 120.570 0.194 0.000 2.498 68 I HA 0.307 4.477 4.170 -0.000 0.000 0.290 68 I C 0.619 176.854 176.117 0.197 0.000 1.032 68 I CA -0.324 61.083 61.300 0.178 0.000 1.073 68 I CB 1.352 39.441 38.000 0.149 0.000 1.251 68 I HN 0.374 nan 8.210 nan 0.000 0.426 69 T N 3.693 118.376 114.554 0.216 0.000 2.724 69 T HA 0.326 4.675 4.350 -0.000 0.000 0.274 69 T C -0.351 174.441 174.700 0.152 0.000 0.984 69 T CA -0.388 61.828 62.100 0.193 0.000 1.024 69 T CB 1.169 70.156 68.868 0.198 0.000 1.320 69 T HN 0.617 nan 8.240 nan 0.000 0.555 70 H N 2.312 121.395 119.070 0.021 0.000 3.064 70 H HA 0.109 4.665 4.556 -0.001 0.000 0.329 70 H C -1.963 173.207 175.328 -0.263 0.000 1.020 70 H CA -0.672 55.321 56.048 -0.091 0.000 1.402 70 H CB 1.155 30.886 29.762 -0.052 0.000 1.379 70 H HN 0.276 nan 8.280 nan 0.000 0.594 71 P HA 0.064 nan 4.420 nan 0.000 0.248 71 P C -0.629 176.256 177.300 -0.692 0.000 1.708 71 P CA 0.062 62.443 63.100 -1.198 0.000 1.062 71 P CB -0.297 30.663 31.700 -1.233 0.000 1.562 72 Y N -0.457 119.784 120.300 -0.098 0.000 2.481 72 Y HA 0.300 4.850 4.550 -0.001 0.000 0.247 72 Y C 2.057 177.953 175.900 -0.006 0.000 1.151 72 Y CA -0.313 57.758 58.100 -0.048 0.000 1.238 72 Y CB 0.038 38.475 38.460 -0.038 0.000 1.179 72 Y HN -0.111 nan 8.280 nan 0.000 0.524 73 K N 0.330 120.800 120.400 0.117 0.000 2.097 73 K HA -0.176 4.143 4.320 -0.000 0.000 0.206 73 K C 1.493 178.144 176.600 0.085 0.000 1.049 73 K CA 1.640 57.993 56.287 0.111 0.000 0.933 73 K CB 0.008 32.572 32.500 0.107 0.000 0.717 73 K HN 0.481 nan 8.250 nan 0.000 0.442 74 Q N 0.064 119.904 119.800 0.066 0.000 2.123 74 Q HA 0.034 4.373 4.340 -0.000 0.000 0.196 74 Q C 2.183 178.212 176.000 0.048 0.000 0.958 74 Q CA 0.934 56.766 55.803 0.049 0.000 0.841 74 Q CB -0.059 28.699 28.738 0.034 0.000 0.915 74 Q HN 0.277 nan 8.270 nan 0.000 0.455 75 A N 0.703 123.561 122.820 0.065 0.000 2.019 75 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 75 A C 2.228 179.839 177.584 0.045 0.000 1.164 75 A CA 1.175 53.250 52.037 0.064 0.000 0.644 75 A CB -0.707 18.363 19.000 0.117 0.000 0.805 75 A HN 0.264 nan 8.150 nan 0.000 0.449 76 V N -0.589 119.358 119.914 0.054 0.000 2.626 76 V HA -0.163 3.957 4.120 -0.000 0.000 0.252 76 V C 2.319 178.413 176.094 -0.000 0.000 1.067 76 V CA 1.790 64.100 62.300 0.017 0.000 1.081 76 V CB -0.514 31.327 31.823 0.029 0.000 0.686 76 V HN 0.499 nan 8.190 nan 0.000 0.468 77 L N 1.176 122.405 121.223 0.011 0.000 1.990 77 L HA -0.099 4.241 4.340 -0.000 0.000 0.213 77 L C 0.048 176.908 176.870 -0.016 0.000 1.072 77 L CA 2.775 57.615 54.840 -0.001 0.000 0.755 77 L CB -1.902 40.161 42.059 0.007 0.000 0.889 77 L HN 0.353 nan 8.230 nan 0.000 0.432 78 P HA -0.120 nan 4.420 nan 0.000 0.230 78 P C 1.634 178.914 177.300 -0.032 0.000 1.158 78 P CA 1.212 64.300 63.100 -0.020 0.000 0.769 78 P CB 0.042 31.734 31.700 -0.013 0.000 0.807 79 L N -1.645 119.554 121.223 -0.040 0.000 2.492 79 L HA 0.110 4.450 4.340 -0.000 0.000 0.223 79 L C 1.306 178.130 176.870 -0.076 0.000 1.132 79 L CA 0.140 54.945 54.840 -0.058 0.000 0.850 79 L CB -0.350 41.669 42.059 -0.068 0.000 0.966 79 L HN -0.068 nan 8.230 nan 0.000 0.454 80 L N -0.516 120.662 121.223 -0.074 0.000 2.360 80 L HA 0.203 4.543 4.340 -0.000 0.000 0.271 80 L C 0.927 177.718 176.870 -0.132 0.000 1.057 80 L CA -0.615 54.163 54.840 -0.104 0.000 0.803 80 L CB 1.037 43.047 42.059 -0.081 0.000 1.207 80 L HN -0.042 nan 8.230 nan 0.000 0.445 81 D N 0.152 120.413 120.400 -0.233 0.000 2.149 81 D HA -0.032 4.608 4.640 -0.000 0.000 0.201 81 D C 0.246 176.456 176.300 -0.150 0.000 0.972 81 D CA 1.420 55.253 54.000 -0.279 0.000 0.835 81 D CB 0.498 40.867 40.800 -0.718 0.000 0.966 81 D HN 0.434 nan 8.370 nan 0.000 0.476 82 E N -0.235 119.890 120.200 -0.126 0.000 2.356 82 E HA 0.462 4.812 4.350 -0.000 0.000 0.275 82 E C -0.985 175.579 176.600 -0.060 0.000 0.904 82 E CA -0.732 55.654 56.400 -0.023 0.000 0.757 82 E CB 3.245 33.004 29.700 0.098 0.000 1.232 82 E HN -0.257 nan 8.360 nan 0.000 0.442 83 V N 1.191 121.070 119.914 -0.059 0.000 2.686 83 V HA 0.288 4.407 4.120 -0.000 0.000 0.306 83 V C 0.284 176.323 176.094 -0.092 0.000 1.065 83 V CA -0.979 61.266 62.300 -0.091 0.000 0.894 83 V CB 1.973 33.769 31.823 -0.045 0.000 1.004 83 V HN 0.821 nan 8.190 nan 0.000 0.424 84 S N 2.175 117.777 115.700 -0.163 0.000 2.569 84 S HA 0.078 4.548 4.470 -0.000 0.000 0.274 84 S C 0.976 175.576 174.600 0.001 0.000 1.353 84 S CA 0.318 58.467 58.200 -0.085 0.000 1.023 84 S CB 0.998 64.159 63.200 -0.064 0.000 0.876 84 S HN 0.801 nan 8.310 nan 0.000 0.540 85 E N 0.775 120.994 120.200 0.033 0.000 2.077 85 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 85 E C 2.232 178.896 176.600 0.107 0.000 0.989 85 E CA 1.696 58.131 56.400 0.058 0.000 0.800 85 E CB -0.321 29.413 29.700 0.057 0.000 0.746 85 E HN 0.778 nan 8.360 nan 0.000 0.452 86 Q N -0.664 119.214 119.800 0.131 0.000 2.050 86 Q HA -0.120 4.219 4.340 -0.000 0.000 0.202 86 Q C 2.164 178.324 176.000 0.267 0.000 0.980 86 Q CA 1.443 57.391 55.803 0.241 0.000 0.840 86 Q CB -0.209 28.585 28.738 0.093 0.000 0.898 86 Q HN 0.346 nan 8.270 nan 0.000 0.424 87 A N 0.382 123.291 122.820 0.148 0.000 1.969 87 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 87 A C 2.216 179.852 177.584 0.086 0.000 1.169 87 A CA 1.655 53.764 52.037 0.121 0.000 0.635 87 A CB -0.649 18.393 19.000 0.070 0.000 0.810 87 A HN 0.291 nan 8.150 nan 0.000 0.445 88 T N -0.056 114.535 114.554 0.062 0.000 2.708 88 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 88 T C 2.097 176.816 174.700 0.032 0.000 1.037 88 T CA 1.576 63.697 62.100 0.036 0.000 1.146 88 T CB -0.210 68.673 68.868 0.025 0.000 0.865 88 T HN 0.426 nan 8.240 nan 0.000 0.435 89 Q N 0.450 120.280 119.800 0.048 0.000 2.123 89 Q HA 0.093 4.432 4.340 -0.000 0.000 0.199 89 Q C 2.335 178.287 176.000 -0.079 0.000 0.966 89 Q CA 0.739 56.536 55.803 -0.011 0.000 0.845 89 Q CB -0.728 28.010 28.738 -0.000 0.000 0.907 89 Q HN 0.360 nan 8.270 nan 0.000 0.439 90 L N 0.071 121.276 121.223 -0.029 0.000 2.141 90 L HA 0.038 4.377 4.340 -0.000 0.000 0.209 90 L C 0.981 177.844 176.870 -0.011 0.000 1.094 90 L CA 2.003 56.811 54.840 -0.053 0.000 0.763 90 L CB -0.538 41.595 42.059 0.124 0.000 0.908 90 L HN 0.447 nan 8.230 nan 0.000 0.437 91 G N -1.106 107.705 108.800 0.017 0.000 2.182 91 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.248 91 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.248 91 G C 0.202 175.125 174.900 0.038 0.000 1.042 91 G CA 0.360 45.472 45.100 0.019 0.000 0.775 91 G HN 1.052 nan 8.290 nan 0.000 0.501 92 A N -1.133 121.723 122.820 0.062 0.000 2.465 92 A HA 0.797 5.117 4.320 -0.000 0.000 0.292 92 A C -0.700 176.939 177.584 0.091 0.000 1.041 92 A CA -0.190 51.893 52.037 0.076 0.000 0.718 92 A CB 2.198 21.248 19.000 0.084 0.000 1.266 92 A HN 1.297 nan 8.150 nan 0.000 0.403 93 V N 3.468 123.435 119.914 0.088 0.000 2.540 93 V HA 0.397 4.517 4.120 -0.000 0.000 0.302 93 V C 0.352 176.517 176.094 0.119 0.000 1.035 93 V CA -0.283 62.075 62.300 0.097 0.000 0.873 93 V CB 1.883 33.749 31.823 0.072 0.000 0.992 93 V HN 1.034 nan 8.190 nan 0.000 0.428 94 N N 1.784 120.566 118.700 0.137 0.000 2.171 94 N HA 0.089 4.829 4.740 -0.000 0.000 0.212 94 N C -0.019 175.598 175.510 0.180 0.000 1.184 94 N CA -0.153 52.990 53.050 0.155 0.000 0.888 94 N CB 1.334 39.912 38.487 0.152 0.000 1.038 94 N HN 0.522 nan 8.380 nan 0.000 0.517 95 T N 0.652 115.315 114.554 0.181 0.000 2.991 95 T HA 0.442 4.791 4.350 -0.000 0.000 0.303 95 T C -1.325 173.534 174.700 0.265 0.000 1.015 95 T CA -0.455 61.774 62.100 0.216 0.000 1.007 95 T CB 2.445 71.361 68.868 0.081 0.000 1.034 95 T HN -0.126 nan 8.240 nan 0.000 0.446 96 V N 3.777 123.891 119.914 0.333 0.000 2.407 96 V HA 0.433 4.553 4.120 -0.000 0.000 0.291 96 V C -0.091 176.219 176.094 0.360 0.000 1.018 96 V CA -0.809 61.649 62.300 0.263 0.000 0.842 96 V CB 1.783 33.682 31.823 0.126 0.000 0.996 96 V HN 0.730 nan 8.190 nan 0.000 0.426 97 V N 6.670 126.792 119.914 0.346 0.000 2.432 97 V HA 0.438 4.558 4.120 -0.000 0.000 0.275 97 V C 0.009 176.226 176.094 0.204 0.000 1.043 97 V CA -0.188 62.308 62.300 0.327 0.000 0.925 97 V CB 1.428 33.437 31.823 0.310 0.000 0.985 97 V HN 0.670 nan 8.190 nan 0.000 0.466 98 I N 5.187 125.842 120.570 0.142 0.000 2.355 98 I HA 0.329 4.499 4.170 -0.000 0.000 0.288 98 I C 0.023 176.198 176.117 0.097 0.000 0.999 98 I CA -0.727 60.632 61.300 0.098 0.000 1.163 98 I CB 1.513 39.541 38.000 0.048 0.000 1.316 98 I HN 0.702 nan 8.210 nan 0.000 0.454 99 D N 5.536 126.010 120.400 0.122 0.000 2.398 99 D HA 0.169 4.809 4.640 -0.000 0.000 0.247 99 D C 1.244 177.580 176.300 0.061 0.000 1.227 99 D CA -0.381 53.671 54.000 0.086 0.000 0.980 99 D CB 0.971 41.815 40.800 0.073 0.000 1.106 99 D HN 0.503 nan 8.370 nan 0.000 0.493 100 A N 0.214 123.057 122.820 0.039 0.000 1.948 100 A HA -0.174 4.145 4.320 -0.000 0.000 0.220 100 A C 1.929 179.536 177.584 0.039 0.000 1.177 100 A CA 2.661 54.716 52.037 0.029 0.000 0.636 100 A CB -1.333 17.678 19.000 0.018 0.000 0.815 100 A HN 0.782 nan 8.150 nan 0.000 0.449 101 T N -4.983 109.599 114.554 0.047 0.000 3.122 101 T HA 0.458 4.808 4.350 -0.000 0.000 0.250 101 T C 1.165 175.910 174.700 0.076 0.000 1.067 101 T CA 0.959 63.092 62.100 0.054 0.000 0.966 101 T CB 0.364 69.258 68.868 0.044 0.000 1.002 101 T HN 1.699 nan 8.240 nan 0.000 0.542 102 G N 1.023 109.873 108.800 0.085 0.000 2.184 102 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.206 102 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.206 102 G C -0.056 174.898 174.900 0.091 0.000 0.995 102 G CA -0.124 45.023 45.100 0.078 0.000 0.651 102 G HN 0.840 nan 8.290 nan 0.000 0.511 103 H N 1.917 120.998 119.070 0.019 0.000 2.732 103 H HA 0.535 5.090 4.556 -0.001 0.000 0.351 103 H C 0.295 175.634 175.328 0.020 0.000 1.090 103 H CA 1.422 57.480 56.048 0.016 0.000 1.431 103 H CB 1.003 30.777 29.762 0.021 0.000 1.447 103 H HN 0.368 nan 8.280 nan 0.000 0.582 104 T N 2.060 116.440 114.554 -0.290 0.000 2.823 104 T HA 0.432 4.782 4.350 -0.000 0.000 0.279 104 T C -0.428 174.198 174.700 -0.123 0.000 0.998 104 T CA -0.981 61.049 62.100 -0.117 0.000 0.994 104 T CB 1.392 70.186 68.868 -0.123 0.000 0.960 104 T HN 0.514 nan 8.240 nan 0.000 0.448 105 T N 2.341 116.935 114.554 0.066 0.000 2.841 105 T HA 0.657 5.007 4.350 -0.000 0.000 0.285 105 T C 0.455 175.149 174.700 -0.008 0.000 0.991 105 T CA -0.795 61.327 62.100 0.035 0.000 0.966 105 T CB 1.418 70.369 68.868 0.139 0.000 0.962 105 T HN 1.012 nan 8.240 nan 0.000 0.438 106 G N 1.953 110.683 108.800 -0.117 0.000 2.395 106 G HA2 0.596 4.556 3.960 -0.000 0.000 0.283 106 G HA3 0.596 4.556 3.960 -0.000 0.000 0.283 106 G C -1.026 173.702 174.900 -0.286 0.000 1.178 106 G CA -0.201 44.849 45.100 -0.083 0.000 0.837 106 G HN 0.742 nan 8.290 nan 0.000 0.518 107 H N -0.142 118.964 119.070 0.060 0.000 2.949 107 H HA 0.474 5.030 4.556 -0.000 0.000 0.356 107 H C -0.546 174.816 175.328 0.057 0.000 1.212 107 H CA -0.848 55.229 56.048 0.049 0.000 1.136 107 H CB 2.155 31.931 29.762 0.023 0.000 1.869 107 H HN 0.449 nan 8.280 nan 0.000 0.556 108 N N 0.714 119.530 118.700 0.194 0.000 2.573 108 N HA 0.068 4.808 4.740 -0.000 0.000 0.262 108 N C -0.023 175.552 175.510 0.108 0.000 1.029 108 N CA -0.087 53.047 53.050 0.140 0.000 0.882 108 N CB 1.219 39.788 38.487 0.135 0.000 1.204 108 N HN 0.839 nan 8.380 nan 0.000 0.519 109 T N -0.941 113.668 114.554 0.092 0.000 3.107 109 T HA 0.079 4.429 4.350 -0.000 0.000 0.249 109 T C 0.812 175.559 174.700 0.079 0.000 1.096 109 T CA 0.317 62.455 62.100 0.062 0.000 1.012 109 T CB 0.269 69.154 68.868 0.029 0.000 0.977 109 T HN 0.187 nan 8.240 nan 0.000 0.527 110 D N 1.701 122.161 120.400 0.100 0.000 2.117 110 D HA -0.065 4.575 4.640 -0.000 0.000 0.197 110 D C 2.200 178.568 176.300 0.113 0.000 0.987 110 D CA 0.864 54.931 54.000 0.113 0.000 0.829 110 D CB -0.194 40.676 40.800 0.116 0.000 0.961 110 D HN 0.316 nan 8.370 nan 0.000 0.460 111 V N 1.578 121.545 119.914 0.088 0.000 2.270 111 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 111 V C 2.730 178.847 176.094 0.037 0.000 1.043 111 V CA 2.111 64.444 62.300 0.055 0.000 1.014 111 V CB -0.756 31.054 31.823 -0.022 0.000 0.645 111 V HN 0.265 nan 8.190 nan 0.000 0.447 112 S N 0.851 116.570 115.700 0.032 0.000 2.383 112 S HA -0.090 4.379 4.470 -0.000 0.000 0.227 112 S C 2.082 176.666 174.600 -0.027 0.000 1.026 112 S CA 1.407 59.617 58.200 0.018 0.000 0.981 112 S CB -0.915 62.299 63.200 0.023 0.000 0.818 112 S HN 0.549 nan 8.310 nan 0.000 0.472 113 G N 0.545 109.355 108.800 0.018 0.000 2.402 113 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.216 113 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.216 113 G C 1.203 176.085 174.900 -0.030 0.000 1.162 113 G CA 0.692 45.807 45.100 0.025 0.000 0.777 113 G HN 0.519 nan 8.290 nan 0.000 0.539 114 F N 2.228 122.116 119.950 -0.103 0.000 2.146 114 F HA 0.078 4.605 4.527 -0.000 0.000 0.298 114 F C 2.605 178.242 175.800 -0.271 0.000 1.096 114 F CA 1.550 59.474 58.000 -0.127 0.000 1.275 114 F CB -0.300 38.657 39.000 -0.070 0.000 1.008 114 F HN 0.128 nan 8.300 nan 0.000 0.480 115 G N -0.043 108.569 108.800 -0.312 0.000 2.440 115 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.218 115 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.218 115 G C 1.664 176.213 174.900 -0.585 0.000 1.154 115 G CA 0.975 45.526 45.100 -0.916 0.000 0.767 115 G HN 0.294 nan 8.290 nan 0.000 0.552 116 R N 0.874 121.126 120.500 -0.412 0.000 2.081 116 R HA 0.028 4.368 4.340 -0.000 0.000 0.235 116 R C 2.658 178.652 176.300 -0.510 0.000 1.131 116 R CA 1.878 57.715 56.100 -0.438 0.000 0.960 116 R CB -1.159 28.808 30.300 -0.556 0.000 0.856 116 R HN 0.244 nan 8.270 nan 0.000 0.436 117 G N 0.193 108.694 108.800 -0.499 0.000 2.440 117 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.218 117 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.218 117 G C 1.432 176.057 174.900 -0.458 0.000 1.154 117 G CA 1.110 45.946 45.100 -0.439 0.000 0.767 117 G HN 0.335 nan 8.290 nan 0.000 0.552 118 M N 0.135 119.406 119.600 -0.549 0.000 2.080 118 M HA -0.063 4.416 4.480 -0.000 0.000 0.260 118 M C 2.519 178.632 176.300 -0.310 0.000 1.068 118 M CA 1.617 56.652 55.300 -0.442 0.000 1.109 118 M CB -0.328 32.050 32.600 -0.370 0.000 1.342 118 M HN 0.294 nan 8.290 nan 0.000 0.405 119 E N -0.173 119.869 120.200 -0.262 0.000 2.072 119 E HA -0.214 4.135 4.350 -0.000 0.000 0.191 119 E C 1.961 178.451 176.600 -0.183 0.000 0.985 119 E CA 1.120 57.410 56.400 -0.184 0.000 0.801 119 E CB -0.121 29.490 29.700 -0.148 0.000 0.750 119 E HN 0.526 nan 8.360 nan 0.000 0.452 120 E N -0.214 119.856 120.200 -0.217 0.000 2.076 120 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 120 E C 1.814 178.329 176.600 -0.141 0.000 0.979 120 E CA 1.098 57.398 56.400 -0.166 0.000 0.807 120 E CB 0.111 29.709 29.700 -0.171 0.000 0.761 120 E HN 0.238 nan 8.360 nan 0.000 0.454 121 G N -0.198 108.496 108.800 -0.177 0.000 2.944 121 G HA2 0.158 4.117 3.960 -0.000 0.000 0.220 121 G HA3 0.158 4.117 3.960 -0.000 0.000 0.220 121 G C 0.760 175.556 174.900 -0.173 0.000 1.100 121 G CA -0.257 44.753 45.100 -0.150 0.000 0.780 121 G HN 0.114 nan 8.290 nan 0.000 0.539 122 L N 1.528 122.609 121.223 -0.237 0.000 3.059 122 L HA 0.258 4.598 4.340 -0.000 0.000 0.298 122 L C -1.511 175.207 176.870 -0.255 0.000 1.304 122 L CA -1.104 53.561 54.840 -0.293 0.000 0.855 122 L CB 1.864 43.620 42.059 -0.506 0.000 1.266 122 L HN -0.051 nan 8.230 nan 0.000 0.572 123 P HA -0.122 nan 4.420 nan 0.000 0.220 123 P C 0.515 177.744 177.300 -0.118 0.000 1.148 123 P CA 1.347 64.366 63.100 -0.135 0.000 0.803 123 P CB 0.199 31.839 31.700 -0.100 0.000 0.782 124 N N -0.781 117.849 118.700 -0.116 0.000 2.203 124 N HA 0.237 4.977 4.740 -0.000 0.000 0.207 124 N C 0.320 175.775 175.510 -0.092 0.000 1.130 124 N CA -0.398 52.604 53.050 -0.081 0.000 0.861 124 N CB 0.209 38.666 38.487 -0.050 0.000 1.005 124 N HN 0.059 nan 8.380 nan 0.000 0.507 125 A N 1.411 124.118 122.820 -0.188 0.000 2.462 125 A HA 0.065 4.384 4.320 -0.000 0.000 0.243 125 A C 0.371 177.916 177.584 -0.065 0.000 1.076 125 A CA 0.057 51.945 52.037 -0.249 0.000 0.773 125 A CB 0.282 18.813 19.000 -0.781 0.000 1.010 125 A HN 0.204 nan 8.150 nan 0.000 0.493 126 K N 2.082 122.551 120.400 0.115 0.000 2.276 126 K HA 0.439 4.759 4.320 -0.000 0.000 0.283 126 K C -0.259 176.524 176.600 0.306 0.000 1.044 126 K CA -0.192 56.195 56.287 0.166 0.000 0.944 126 K CB 0.222 32.811 32.500 0.149 0.000 1.012 126 K HN 0.685 nan 8.250 nan 0.000 0.472 127 L N 3.658 125.002 121.223 0.201 0.000 3.016 127 L HA 0.133 4.473 4.340 -0.000 0.000 0.267 127 L C 0.411 177.383 176.870 0.169 0.000 1.182 127 L CA -0.146 54.838 54.840 0.239 0.000 0.997 127 L CB 0.392 42.547 42.059 0.160 0.000 1.354 127 L HN 0.727 nan 8.230 nan 0.000 0.569 128 D N 0.109 120.581 120.400 0.120 0.000 2.117 128 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 128 D C 0.995 177.335 176.300 0.066 0.000 0.987 128 D CA 1.186 55.231 54.000 0.075 0.000 0.829 128 D CB 0.227 41.056 40.800 0.049 0.000 0.961 128 D HN 0.076 nan 8.370 nan 0.000 0.460 129 S N -0.170 115.567 115.700 0.062 0.000 2.733 129 S HA 0.519 4.989 4.470 -0.000 0.000 0.294 129 S C -1.286 173.318 174.600 0.007 0.000 1.149 129 S CA -0.766 57.450 58.200 0.027 0.000 1.034 129 S CB 0.835 64.034 63.200 -0.002 0.000 1.015 129 S HN -0.095 nan 8.310 nan 0.000 0.486 130 V N 4.626 124.546 119.914 0.010 0.000 2.823 130 V HA 0.664 4.783 4.120 -0.000 0.000 0.312 130 V C -0.558 175.495 176.094 -0.067 0.000 1.072 130 V CA -0.720 61.553 62.300 -0.045 0.000 0.937 130 V CB 2.226 34.098 31.823 0.083 0.000 1.013 130 V HN 0.710 nan 8.190 nan 0.000 0.430 131 V N 3.123 122.955 119.914 -0.136 0.000 2.513 131 V HA 0.530 4.650 4.120 -0.000 0.000 0.299 131 V C -0.334 175.692 176.094 -0.112 0.000 1.035 131 V CA -0.507 61.715 62.300 -0.130 0.000 0.889 131 V CB 1.629 33.336 31.823 -0.194 0.000 0.988 131 V HN 0.945 nan 8.190 nan 0.000 0.440 132 Q N 2.956 122.714 119.800 -0.070 0.000 2.331 132 Q HA 0.635 4.975 4.340 -0.000 0.000 0.267 132 Q C -1.772 174.205 176.000 -0.039 0.000 1.006 132 Q CA -0.527 55.251 55.803 -0.041 0.000 0.818 132 Q CB 2.200 30.922 28.738 -0.028 0.000 1.276 132 Q HN 0.595 nan 8.270 nan 0.000 0.450 133 V N 3.393 123.301 119.914 -0.010 0.000 2.350 133 V HA 0.782 4.901 4.120 -0.000 0.000 0.276 133 V C 0.212 176.315 176.094 0.015 0.000 1.028 133 V CA 0.282 62.590 62.300 0.014 0.000 0.860 133 V CB 0.769 32.642 31.823 0.085 0.000 0.990 133 V HN 0.965 nan 8.190 nan 0.000 0.453 134 G N 4.053 112.851 108.800 -0.003 0.000 3.363 134 G HA2 0.352 4.312 3.960 -0.000 0.000 0.685 134 G HA3 0.352 4.312 3.960 -0.000 0.000 0.685 134 G C -0.190 174.696 174.900 -0.022 0.000 1.199 134 G CA -0.149 44.943 45.100 -0.014 0.000 0.946 134 G HN 1.415 nan 8.290 nan 0.000 0.558 135 A N 1.578 124.384 122.820 -0.023 0.000 2.589 135 A HA 0.783 5.102 4.320 -0.000 0.000 0.283 135 A C 1.600 179.172 177.584 -0.021 0.000 1.187 135 A CA 1.213 53.236 52.037 -0.023 0.000 0.957 135 A CB -0.080 18.908 19.000 -0.020 0.000 1.175 135 A HN 2.218 nan 8.150 nan 0.000 0.532 136 G N -0.206 108.579 108.800 -0.026 0.000 2.393 136 G HA2 0.317 4.277 3.960 -0.000 0.000 0.268 136 G HA3 0.317 4.277 3.960 -0.000 0.000 0.268 136 G C 1.247 176.141 174.900 -0.010 0.000 1.472 136 G CA 0.236 45.322 45.100 -0.025 0.000 1.059 136 G HN 0.623 nan 8.290 nan 0.000 0.555 137 G N -1.239 107.557 108.800 -0.006 0.000 2.679 137 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 137 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 137 G C 1.721 176.636 174.900 0.024 0.000 1.267 137 G CA 1.744 46.858 45.100 0.023 0.000 0.799 137 G HN 0.751 nan 8.290 nan 0.000 0.606 138 V N 1.495 121.418 119.914 0.016 0.000 2.626 138 V HA 0.070 4.190 4.120 -0.000 0.000 0.252 138 V C 2.879 178.965 176.094 -0.013 0.000 1.067 138 V CA 2.268 64.583 62.300 0.025 0.000 1.081 138 V CB -0.657 31.192 31.823 0.043 0.000 0.686 138 V HN 0.450 nan 8.190 nan 0.000 0.468 139 G N 0.737 109.522 108.800 -0.026 0.000 2.432 139 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.219 139 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.219 139 G C 1.211 176.087 174.900 -0.041 0.000 1.135 139 G CA 1.066 46.136 45.100 -0.050 0.000 0.767 139 G HN 0.818 nan 8.290 nan 0.000 0.550 140 N N 0.630 119.324 118.700 -0.009 0.000 2.120 140 N HA 0.057 4.797 4.740 -0.000 0.000 0.188 140 N C 2.343 177.882 175.510 0.048 0.000 1.024 140 N CA 1.169 54.226 53.050 0.010 0.000 0.852 140 N CB -0.324 38.173 38.487 0.018 0.000 1.003 140 N HN 0.240 nan 8.380 nan 0.000 0.424 141 A N 1.045 123.896 122.820 0.052 0.000 1.897 141 A HA 0.033 4.353 4.320 -0.000 0.000 0.215 141 A C 2.472 180.056 177.584 0.001 0.000 1.181 141 A CA 0.987 53.077 52.037 0.087 0.000 0.620 141 A CB -0.748 18.302 19.000 0.083 0.000 0.821 141 A HN 0.202 nan 8.150 nan 0.000 0.443 142 V N 0.072 119.891 119.914 -0.158 0.000 2.287 142 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 142 V C 3.063 178.990 176.094 -0.280 0.000 1.053 142 V CA 2.011 64.015 62.300 -0.494 0.000 1.027 142 V CB -1.249 30.183 31.823 -0.650 0.000 0.646 142 V HN 0.606 nan 8.190 nan 0.000 0.447 143 A N -0.960 121.799 122.820 -0.102 0.000 1.902 143 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 143 A C 2.247 179.907 177.584 0.125 0.000 1.181 143 A CA 1.984 54.020 52.037 -0.001 0.000 0.623 143 A CB -0.781 18.221 19.000 0.004 0.000 0.818 143 A HN 0.570 nan 8.150 nan 0.000 0.443 144 Y N 0.719 121.015 120.300 -0.006 0.000 2.181 144 Y HA -0.120 4.430 4.550 -0.000 0.000 0.288 144 Y C 2.761 178.722 175.900 0.102 0.000 1.146 144 Y CA 0.772 58.898 58.100 0.043 0.000 1.164 144 Y CB -1.063 37.422 38.460 0.042 0.000 0.982 144 Y HN 0.333 nan 8.280 nan 0.000 0.515 145 A N 0.202 123.125 122.820 0.172 0.000 1.877 145 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 145 A C 2.505 180.259 177.584 0.284 0.000 1.186 145 A CA 1.774 53.917 52.037 0.176 0.000 0.620 145 A CB -1.192 17.892 19.000 0.141 0.000 0.822 145 A HN 0.493 nan 8.150 nan 0.000 0.443 146 L N -0.136 121.214 121.223 0.212 0.000 1.989 146 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 146 L C 2.604 179.613 176.870 0.231 0.000 1.071 146 L CA 1.855 56.843 54.840 0.245 0.000 0.749 146 L CB -0.539 41.638 42.059 0.196 0.000 0.890 146 L HN 0.475 nan 8.230 nan 0.000 0.431 147 V N -4.153 115.884 119.914 0.204 0.000 3.217 147 V HA -0.062 4.058 4.120 -0.000 0.000 0.264 147 V C 2.070 178.256 176.094 0.154 0.000 1.135 147 V CA 1.416 63.817 62.300 0.170 0.000 1.142 147 V CB -0.919 30.992 31.823 0.146 0.000 0.754 147 V HN 0.604 nan 8.190 nan 0.000 0.484 148 T N -3.204 111.454 114.554 0.173 0.000 3.081 148 T HA 0.132 4.482 4.350 -0.000 0.000 0.250 148 T C 1.012 175.631 174.700 -0.134 0.000 1.100 148 T CA 0.814 62.935 62.100 0.034 0.000 1.038 148 T CB -0.486 68.351 68.868 -0.052 0.000 0.962 148 T HN 0.621 nan 8.240 nan 0.000 0.516 149 H N 0.309 119.399 119.070 0.033 0.000 2.475 149 H HA 0.555 5.111 4.556 -0.001 0.000 0.276 149 H C 1.418 176.759 175.328 0.021 0.000 1.126 149 H CA -0.149 55.907 56.048 0.013 0.000 1.023 149 H CB 0.419 30.186 29.762 0.009 0.000 1.669 149 H HN 0.467 nan 8.280 nan 0.000 0.573 150 G N -0.219 108.639 108.800 0.096 0.000 2.192 150 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.193 150 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.193 150 G C -0.102 174.855 174.900 0.095 0.000 0.999 150 G CA -0.057 45.086 45.100 0.071 0.000 0.659 150 G HN 0.200 nan 8.290 nan 0.000 0.503 151 V N 1.748 121.740 119.914 0.130 0.000 2.470 151 V HA 0.267 4.387 4.120 -0.000 0.000 0.276 151 V C 1.583 177.737 176.094 0.100 0.000 1.040 151 V CA 1.135 63.519 62.300 0.140 0.000 1.008 151 V CB 1.528 33.459 31.823 0.179 0.000 0.990 151 V HN 0.512 nan 8.190 nan 0.000 0.477 152 Q N 4.085 123.935 119.800 0.083 0.000 2.123 152 Q HA 0.041 4.381 4.340 -0.000 0.000 0.196 152 Q C 0.968 176.999 176.000 0.051 0.000 0.958 152 Q CA 1.118 56.957 55.803 0.059 0.000 0.841 152 Q CB 0.333 29.100 28.738 0.047 0.000 0.915 152 Q HN 0.666 nan 8.270 nan 0.000 0.455 153 K N 0.511 120.942 120.400 0.052 0.000 2.507 153 K HA 0.320 4.640 4.320 -0.000 0.000 0.252 153 K C -2.012 174.611 176.600 0.039 0.000 0.943 153 K CA -0.565 55.744 56.287 0.036 0.000 0.808 153 K CB 1.391 33.903 32.500 0.021 0.000 1.142 153 K HN 0.050 nan 8.250 nan 0.000 0.426 154 L N 3.919 125.163 121.223 0.035 0.000 2.313 154 L HA 0.380 4.720 4.340 -0.000 0.000 0.283 154 L C -1.120 175.751 176.870 0.003 0.000 1.013 154 L CA 0.048 54.904 54.840 0.028 0.000 0.816 154 L CB 1.670 43.755 42.059 0.044 0.000 1.236 154 L HN 0.640 nan 8.230 nan 0.000 0.419 155 Q N 4.070 123.861 119.800 -0.016 0.000 2.325 155 Q HA 0.569 4.908 4.340 -0.000 0.000 0.262 155 Q C -1.240 174.739 176.000 -0.036 0.000 0.968 155 Q CA -0.669 55.117 55.803 -0.028 0.000 0.877 155 Q CB 2.359 31.072 28.738 -0.041 0.000 1.253 155 Q HN 0.488 nan 8.270 nan 0.000 0.448 156 V N 1.915 121.811 119.914 -0.029 0.000 2.384 156 V HA 0.694 4.814 4.120 -0.000 0.000 0.287 156 V C -0.376 175.699 176.094 -0.031 0.000 1.020 156 V CA -0.654 61.628 62.300 -0.030 0.000 0.850 156 V CB 1.399 33.209 31.823 -0.023 0.000 0.987 156 V HN 0.820 nan 8.190 nan 0.000 0.436 157 A N 3.852 126.651 122.820 -0.034 0.000 2.330 157 A HA 0.808 5.128 4.320 -0.000 0.000 0.327 157 A C -0.757 176.816 177.584 -0.018 0.000 1.155 157 A CA -0.460 51.561 52.037 -0.028 0.000 0.803 157 A CB 1.224 20.202 19.000 -0.036 0.000 1.208 157 A HN 0.792 nan 8.150 nan 0.000 0.477 158 D N 1.828 122.220 120.400 -0.014 0.000 2.756 158 D HA 0.313 4.953 4.640 -0.000 0.000 0.226 158 D C 0.805 177.101 176.300 -0.008 0.000 1.186 158 D CA -0.516 53.477 54.000 -0.011 0.000 0.845 158 D CB 1.785 42.577 40.800 -0.014 0.000 1.610 158 D HN 0.364 nan 8.370 nan 0.000 0.465 159 L N 0.710 121.930 121.223 -0.005 0.000 2.081 159 L HA -0.153 4.186 4.340 -0.000 0.000 0.212 159 L C 1.069 177.936 176.870 -0.005 0.000 1.080 159 L CA 1.195 56.033 54.840 -0.003 0.000 0.754 159 L CB -0.168 41.890 42.059 -0.002 0.000 0.893 159 L HN 0.367 nan 8.230 nan 0.000 0.433 160 D N -0.455 119.940 120.400 -0.007 0.000 2.441 160 D HA 0.039 4.679 4.640 -0.000 0.000 0.221 160 D C 1.073 177.368 176.300 -0.008 0.000 1.156 160 D CA 0.043 54.039 54.000 -0.007 0.000 0.896 160 D CB 1.208 42.003 40.800 -0.007 0.000 1.028 160 D HN -0.028 nan 8.370 nan 0.000 0.509 161 T N 1.289 115.839 114.554 -0.008 0.000 2.759 161 T HA -0.210 4.140 4.350 -0.000 0.000 0.269 161 T C 1.982 176.676 174.700 -0.010 0.000 1.042 161 T CA 1.840 63.935 62.100 -0.009 0.000 1.140 161 T CB -0.099 68.763 68.868 -0.009 0.000 0.864 161 T HN 0.557 nan 8.240 nan 0.000 0.455 162 S N 1.505 117.200 115.700 -0.008 0.000 2.383 162 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 162 S C 2.079 176.674 174.600 -0.010 0.000 1.030 162 S CA 1.060 59.255 58.200 -0.008 0.000 1.002 162 S CB -0.368 62.829 63.200 -0.006 0.000 0.829 162 S HN 0.440 nan 8.310 nan 0.000 0.467 163 R N 0.988 121.482 120.500 -0.010 0.000 2.075 163 R HA 0.079 4.419 4.340 -0.000 0.000 0.232 163 R C 2.603 178.895 176.300 -0.014 0.000 1.126 163 R CA 1.187 57.280 56.100 -0.011 0.000 0.963 163 R CB -0.722 29.572 30.300 -0.011 0.000 0.858 163 R HN 0.566 nan 8.270 nan 0.000 0.435 164 A N 0.523 123.334 122.820 -0.015 0.000 1.898 164 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 164 A C 1.982 179.555 177.584 -0.018 0.000 1.181 164 A CA 1.240 53.266 52.037 -0.017 0.000 0.620 164 A CB -0.362 18.628 19.000 -0.017 0.000 0.819 164 A HN 0.420 nan 8.150 nan 0.000 0.442 165 Q N -0.772 119.019 119.800 -0.016 0.000 2.172 165 Q HA -0.007 4.332 4.340 -0.000 0.000 0.200 165 Q C 2.375 178.363 176.000 -0.019 0.000 0.964 165 Q CA 1.067 56.860 55.803 -0.016 0.000 0.855 165 Q CB -0.324 28.406 28.738 -0.014 0.000 0.918 165 Q HN 0.685 nan 8.270 nan 0.000 0.444 166 A N 0.839 123.649 122.820 -0.018 0.000 1.902 166 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 166 A C 2.011 179.578 177.584 -0.028 0.000 1.181 166 A CA 1.077 53.101 52.037 -0.020 0.000 0.623 166 A CB -0.516 18.475 19.000 -0.016 0.000 0.818 166 A HN 0.349 nan 8.150 nan 0.000 0.443 167 L N -0.309 120.897 121.223 -0.027 0.000 2.093 167 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 167 L C 2.627 179.472 176.870 -0.042 0.000 1.085 167 L CA 2.007 56.827 54.840 -0.035 0.000 0.755 167 L CB -0.782 41.260 42.059 -0.027 0.000 0.904 167 L HN 0.331 nan 8.230 nan 0.000 0.435 168 A N -0.631 122.170 122.820 -0.032 0.000 1.908 168 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 168 A C 2.001 179.562 177.584 -0.038 0.000 1.181 168 A CA 1.980 53.999 52.037 -0.030 0.000 0.627 168 A CB -0.859 18.128 19.000 -0.021 0.000 0.818 168 A HN 0.524 nan 8.150 nan 0.000 0.445 169 D N -0.331 120.047 120.400 -0.036 0.000 2.097 169 D HA -0.101 4.539 4.640 -0.000 0.000 0.195 169 D C 2.107 178.374 176.300 -0.056 0.000 0.989 169 D CA 1.441 55.418 54.000 -0.038 0.000 0.827 169 D CB -0.551 40.231 40.800 -0.030 0.000 0.966 169 D HN 0.202 nan 8.370 nan 0.000 0.456 170 V N 1.546 121.419 119.914 -0.069 0.000 2.287 170 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 170 V C 2.412 178.408 176.094 -0.164 0.000 1.053 170 V CA 1.085 63.323 62.300 -0.103 0.000 1.027 170 V CB -0.265 31.499 31.823 -0.099 0.000 0.646 170 V HN 0.174 nan 8.190 nan 0.000 0.447 171 I N 0.593 121.066 120.570 -0.162 0.000 2.252 171 I HA -0.139 4.031 4.170 -0.000 0.000 0.245 171 I C 2.248 178.287 176.117 -0.129 0.000 1.102 171 I CA 1.385 62.558 61.300 -0.212 0.000 1.385 171 I CB -1.659 36.272 38.000 -0.115 0.000 1.064 171 I HN 0.374 nan 8.210 nan 0.000 0.414 172 N N 1.290 119.946 118.700 -0.072 0.000 2.166 172 N HA -0.199 4.541 4.740 -0.000 0.000 0.186 172 N C 1.692 177.178 175.510 -0.041 0.000 1.019 172 N CA 1.244 54.272 53.050 -0.038 0.000 0.856 172 N CB -0.668 37.804 38.487 -0.025 0.000 0.993 172 N HN 0.412 nan 8.380 nan 0.000 0.426 173 N N 0.834 119.499 118.700 -0.058 0.000 2.142 173 N HA -0.042 4.698 4.740 -0.000 0.000 0.186 173 N C 1.496 176.973 175.510 -0.054 0.000 1.023 173 N CA 1.332 54.353 53.050 -0.049 0.000 0.852 173 N CB -0.215 38.241 38.487 -0.052 0.000 0.998 173 N HN 0.201 nan 8.380 nan 0.000 0.424 174 A N -0.014 122.739 122.820 -0.112 0.000 1.902 174 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 174 A C 2.147 179.736 177.584 0.009 0.000 1.181 174 A CA 2.099 54.066 52.037 -0.117 0.000 0.623 174 A CB -0.796 17.948 19.000 -0.426 0.000 0.818 174 A HN 0.362 nan 8.150 nan 0.000 0.443 175 V N -4.383 115.542 119.914 0.019 0.000 3.660 175 V HA 0.535 4.655 4.120 -0.000 0.000 0.276 175 V C 1.332 177.451 176.094 0.041 0.000 1.317 175 V CA 0.706 63.052 62.300 0.076 0.000 1.097 175 V CB -0.729 31.160 31.823 0.109 0.000 0.863 175 V HN 1.566 nan 8.190 nan 0.000 0.438 176 G N 1.631 110.442 108.800 0.018 0.000 2.176 176 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.252 176 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.252 176 G C 0.164 175.072 174.900 0.012 0.000 1.024 176 G CA 0.629 45.737 45.100 0.013 0.000 0.755 176 G HN 1.173 nan 8.290 nan 0.000 0.507 177 R N -1.611 118.897 120.500 0.012 0.000 2.716 177 R HA 0.610 4.950 4.340 -0.000 0.000 0.271 177 R C -0.691 175.614 176.300 0.009 0.000 1.028 177 R CA -0.958 55.149 56.100 0.012 0.000 0.883 177 R CB 0.848 31.159 30.300 0.019 0.000 1.250 177 R HN 0.093 nan 8.270 nan 0.000 0.465 178 E N 0.906 121.110 120.200 0.008 0.000 1.852 178 E HA 0.170 4.520 4.350 -0.000 0.000 0.276 178 E C 0.377 176.984 176.600 0.012 0.000 1.163 178 E CA 0.117 56.520 56.400 0.005 0.000 1.117 178 E CB 0.443 30.144 29.700 0.002 0.000 1.124 178 E HN 0.643 nan 8.360 nan 0.000 0.458 179 A N 3.351 126.181 122.820 0.017 0.000 1.970 179 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 179 A C 0.751 178.350 177.584 0.024 0.000 1.170 179 A CA 0.462 52.516 52.037 0.029 0.000 0.645 179 A CB 0.553 19.581 19.000 0.046 0.000 0.816 179 A HN 0.323 nan 8.150 nan 0.000 0.447 180 V N -0.503 119.418 119.914 0.012 0.000 2.604 180 V HA 0.591 4.710 4.120 -0.000 0.000 0.305 180 V C -0.761 175.331 176.094 -0.003 0.000 1.043 180 V CA -0.619 61.684 62.300 0.006 0.000 0.888 180 V CB 1.543 33.366 31.823 0.000 0.000 0.995 180 V HN 0.119 nan 8.190 nan 0.000 0.429 181 V N 3.255 123.165 119.914 -0.006 0.000 2.686 181 V HA 0.831 4.951 4.120 -0.000 0.000 0.306 181 V C 0.450 176.535 176.094 -0.015 0.000 1.065 181 V CA -0.055 62.239 62.300 -0.011 0.000 0.894 181 V CB 1.882 33.699 31.823 -0.010 0.000 1.004 181 V HN 1.052 nan 8.190 nan 0.000 0.424 182 G N 5.246 114.036 108.800 -0.016 0.000 2.365 182 G HA2 0.512 4.472 3.960 -0.000 0.000 0.249 182 G HA3 0.512 4.472 3.960 -0.000 0.000 0.249 182 G C -0.363 174.525 174.900 -0.019 0.000 1.288 182 G CA 0.456 45.545 45.100 -0.018 0.000 0.887 182 G HN 1.534 nan 8.290 nan 0.000 0.524 183 V N -0.208 119.692 119.914 -0.023 0.000 3.001 183 V HA 0.558 4.678 4.120 -0.000 0.000 0.314 183 V C -0.568 175.512 176.094 -0.024 0.000 1.099 183 V CA -1.535 60.750 62.300 -0.025 0.000 0.989 183 V CB 2.129 33.932 31.823 -0.033 0.000 1.040 183 V HN 0.515 nan 8.190 nan 0.000 0.434 184 D N 1.759 122.146 120.400 -0.021 0.000 2.443 184 D HA 0.381 5.021 4.640 -0.000 0.000 0.239 184 D C 1.158 177.446 176.300 -0.020 0.000 1.136 184 D CA 0.742 54.731 54.000 -0.017 0.000 0.879 184 D CB 1.817 42.609 40.800 -0.014 0.000 1.195 184 D HN 0.909 nan 8.370 nan 0.000 0.443 185 A N 3.939 126.751 122.820 -0.013 0.000 1.933 185 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 185 A C 1.069 178.650 177.584 -0.004 0.000 1.175 185 A CA 0.915 52.947 52.037 -0.008 0.000 0.628 185 A CB -0.102 18.899 19.000 0.002 0.000 0.814 185 A HN 0.495 nan 8.150 nan 0.000 0.444 186 R N -0.934 119.564 120.500 -0.003 0.000 2.449 186 R HA 0.374 4.714 4.340 -0.000 0.000 0.296 186 R C 1.104 177.400 176.300 -0.007 0.000 1.047 186 R CA 0.735 56.834 56.100 -0.001 0.000 1.018 186 R CB 0.035 30.334 30.300 -0.001 0.000 0.962 186 R HN 0.681 nan 8.270 nan 0.000 0.428 187 G N 2.863 111.660 108.800 -0.004 0.000 2.136 187 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.242 187 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.242 187 G C 0.597 175.479 174.900 -0.030 0.000 0.989 187 G CA 0.105 45.198 45.100 -0.012 0.000 0.682 187 G HN 0.613 nan 8.290 nan 0.000 0.522 188 I N 0.681 121.229 120.570 -0.037 0.000 2.454 188 I HA 0.049 4.219 4.170 -0.000 0.000 0.254 188 I C 2.252 178.289 176.117 -0.132 0.000 1.156 188 I CA 2.200 63.450 61.300 -0.084 0.000 1.433 188 I CB -0.086 37.860 38.000 -0.090 0.000 1.082 188 I HN 0.347 nan 8.210 nan 0.000 0.432 189 E N 0.561 120.710 120.200 -0.085 0.000 2.097 189 E HA -0.236 4.113 4.350 -0.000 0.000 0.196 189 E C 1.856 178.405 176.600 -0.085 0.000 1.000 189 E CA 1.677 58.023 56.400 -0.090 0.000 0.804 189 E CB -0.304 29.396 29.700 0.001 0.000 0.740 189 E HN 0.498 nan 8.360 nan 0.000 0.454 190 D N -0.491 119.876 120.400 -0.054 0.000 2.178 190 D HA -0.088 4.552 4.640 -0.000 0.000 0.202 190 D C 1.924 178.194 176.300 -0.049 0.000 0.974 190 D CA 0.675 54.652 54.000 -0.038 0.000 0.841 190 D CB -0.042 40.743 40.800 -0.025 0.000 0.953 190 D HN 0.061 nan 8.370 nan 0.000 0.478 191 V N 1.166 121.037 119.914 -0.072 0.000 2.307 191 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 191 V C 2.529 178.565 176.094 -0.097 0.000 1.045 191 V CA 1.004 63.257 62.300 -0.077 0.000 1.024 191 V CB -0.324 31.448 31.823 -0.086 0.000 0.651 191 V HN 0.153 nan 8.190 nan 0.000 0.449 192 I N 0.723 121.194 120.570 -0.166 0.000 2.226 192 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 192 I C 2.671 178.775 176.117 -0.023 0.000 1.100 192 I CA 1.458 62.634 61.300 -0.207 0.000 1.374 192 I CB -0.574 37.145 38.000 -0.468 0.000 1.057 192 I HN 0.279 nan 8.210 nan 0.000 0.413 193 A N 0.640 123.449 122.820 -0.019 0.000 1.940 193 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 193 A C 2.418 180.071 177.584 0.115 0.000 1.176 193 A CA 1.906 54.000 52.037 0.095 0.000 0.631 193 A CB -0.690 18.330 19.000 0.034 0.000 0.814 193 A HN 0.447 nan 8.150 nan 0.000 0.446 194 A N -1.071 121.768 122.820 0.032 0.000 2.169 194 A HA 0.590 4.910 4.320 -0.000 0.000 0.212 194 A C 1.341 178.905 177.584 -0.034 0.000 1.153 194 A CA 0.866 52.898 52.037 -0.008 0.000 0.756 194 A CB -0.597 18.393 19.000 -0.017 0.000 0.813 194 A HN 0.892 nan 8.150 nan 0.000 0.471 195 A N -0.401 122.409 122.820 -0.018 0.000 2.252 195 A HA 0.482 4.802 4.320 -0.000 0.000 0.305 195 A C 0.429 177.920 177.584 -0.155 0.000 1.097 195 A CA -0.104 51.896 52.037 -0.062 0.000 0.849 195 A CB 0.429 19.387 19.000 -0.070 0.000 1.142 195 A HN 0.217 nan 8.150 nan 0.000 0.499 196 D N -0.257 120.055 120.400 -0.148 0.000 2.249 196 D HA 0.212 4.852 4.640 -0.000 0.000 0.205 196 D C 0.801 176.875 176.300 -0.378 0.000 0.962 196 D CA 1.648 55.539 54.000 -0.180 0.000 0.860 196 D CB 0.332 41.146 40.800 0.022 0.000 0.955 196 D HN 0.687 nan 8.370 nan 0.000 0.505 197 G N -0.389 108.076 108.800 -0.560 0.000 2.677 197 G HA2 0.469 4.429 3.960 -0.000 0.000 0.291 197 G HA3 0.469 4.429 3.960 -0.000 0.000 0.291 197 G C -1.965 172.444 174.900 -0.817 0.000 1.435 197 G CA -0.433 43.894 45.100 -1.289 0.000 0.826 197 G HN 0.020 nan 8.290 nan 0.000 0.491 198 V N -0.149 119.303 119.914 -0.771 0.000 2.808 198 V HA 0.748 4.868 4.120 -0.000 0.000 0.308 198 V C -1.279 174.709 176.094 -0.176 0.000 1.099 198 V CA -0.573 61.496 62.300 -0.385 0.000 0.920 198 V CB 2.040 33.665 31.823 -0.329 0.000 1.014 198 V HN 0.801 nan 8.190 nan 0.000 0.425 199 V N 5.387 125.283 119.914 -0.029 0.000 2.487 199 V HA 0.460 4.579 4.120 -0.000 0.000 0.298 199 V C -0.083 176.081 176.094 0.117 0.000 1.028 199 V CA -0.771 61.607 62.300 0.130 0.000 0.860 199 V CB 1.790 33.730 31.823 0.195 0.000 0.991 199 V HN 0.957 nan 8.190 nan 0.000 0.427 200 N N 3.643 122.437 118.700 0.158 0.000 2.420 200 N HA 0.429 5.169 4.740 -0.000 0.000 0.262 200 N C 0.281 175.841 175.510 0.083 0.000 1.144 200 N CA 0.255 53.382 53.050 0.128 0.000 0.952 200 N CB 1.434 39.988 38.487 0.111 0.000 1.081 200 N HN 0.841 nan 8.380 nan 0.000 0.480 201 A N 2.631 125.477 122.820 0.043 0.000 2.701 201 A HA 0.225 4.544 4.320 -0.000 0.000 0.297 201 A C 0.456 178.034 177.584 -0.011 0.000 1.197 201 A CA -0.327 51.716 52.037 0.010 0.000 0.963 201 A CB -0.578 18.409 19.000 -0.021 0.000 1.175 201 A HN 0.681 nan 8.150 nan 0.000 0.531 202 T N -4.315 110.231 114.554 -0.013 0.000 2.937 202 T HA 0.567 4.916 4.350 -0.000 0.000 0.283 202 T C -2.282 172.364 174.700 -0.090 0.000 1.012 202 T CA -1.746 60.321 62.100 -0.055 0.000 0.997 202 T CB 1.392 70.234 68.868 -0.043 0.000 1.136 202 T HN -0.084 nan 8.240 nan 0.000 0.551 203 P HA 0.112 nan 4.420 nan 0.000 0.233 203 P C 0.383 177.595 177.300 -0.147 0.000 1.167 203 P CA 0.345 63.292 63.100 -0.255 0.000 0.770 203 P CB -0.015 31.298 31.700 -0.645 0.000 0.837 204 M N -0.244 119.302 119.600 -0.089 0.000 2.251 204 M HA 0.189 4.669 4.480 -0.000 0.000 0.343 204 M C 1.686 177.978 176.300 -0.013 0.000 1.245 204 M CA 1.253 56.544 55.300 -0.015 0.000 1.061 204 M CB -1.041 31.540 32.600 -0.032 0.000 1.723 204 M HN 0.354 nan 8.290 nan 0.000 0.449 205 G N 2.540 111.345 108.800 0.008 0.000 2.259 205 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 205 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 205 G C 0.256 175.160 174.900 0.007 0.000 1.001 205 G CA -0.216 44.882 45.100 -0.004 0.000 0.627 205 G HN 0.559 nan 8.290 nan 0.000 0.501 206 M N 1.262 120.878 119.600 0.026 0.000 2.245 206 M HA 0.245 4.725 4.480 -0.000 0.000 0.330 206 M C -0.873 175.442 176.300 0.024 0.000 1.098 206 M CA -0.967 54.347 55.300 0.024 0.000 1.172 206 M CB 0.533 33.175 32.600 0.070 0.000 1.467 206 M HN -0.096 nan 8.290 nan 0.000 0.454 207 P HA -0.162 nan 4.420 nan 0.000 0.217 207 P C 0.539 177.807 177.300 -0.052 0.000 1.148 207 P CA 1.540 64.626 63.100 -0.024 0.000 0.828 207 P CB 0.006 31.690 31.700 -0.026 0.000 0.783 208 A N -2.055 120.722 122.820 -0.071 0.000 2.218 208 A HA -0.022 4.298 4.320 -0.000 0.000 0.209 208 A C 0.697 177.996 177.584 -0.474 0.000 1.168 208 A CA 0.577 52.482 52.037 -0.220 0.000 0.804 208 A CB -0.667 18.204 19.000 -0.215 0.000 0.834 208 A HN 0.238 nan 8.150 nan 0.000 0.482 209 H N 0.257 119.305 119.070 -0.037 0.000 2.535 209 H HA 0.205 4.760 4.556 -0.001 0.000 0.232 209 H C -2.894 172.411 175.328 -0.039 0.000 1.405 209 H CA -1.664 54.363 56.048 -0.036 0.000 1.224 209 H CB 0.235 29.974 29.762 -0.038 0.000 1.763 209 H HN 0.335 nan 8.280 nan 0.000 0.529 210 P HA 0.232 nan 4.420 nan 0.000 0.269 210 P C 0.867 178.163 177.300 -0.006 0.000 1.209 210 P CA 0.865 63.963 63.100 -0.003 0.000 0.776 210 P CB 1.794 33.480 31.700 -0.024 0.000 0.876 211 G N 1.485 110.271 108.800 -0.023 0.000 2.342 211 G HA2 0.135 4.095 3.960 -0.000 0.000 0.220 211 G HA3 0.135 4.095 3.960 -0.000 0.000 0.220 211 G C -0.829 174.025 174.900 -0.077 0.000 1.243 211 G CA -0.070 45.001 45.100 -0.047 0.000 1.083 211 G HN 0.832 nan 8.290 nan 0.000 0.500 212 T N -2.970 111.512 114.554 -0.120 0.000 2.906 212 T HA 0.817 5.167 4.350 -0.000 0.000 0.295 212 T C 1.016 175.601 174.700 -0.191 0.000 1.075 212 T CA 0.460 62.431 62.100 -0.216 0.000 1.005 212 T CB 1.780 70.430 68.868 -0.364 0.000 1.136 212 T HN 2.199 nan 8.240 nan 0.000 0.498 213 A N 0.738 123.434 122.820 -0.207 0.000 2.208 213 A HA 0.555 4.875 4.320 -0.000 0.000 0.209 213 A C 0.328 177.963 177.584 0.085 0.000 1.161 213 A CA 0.093 52.115 52.037 -0.025 0.000 0.782 213 A CB -0.874 18.176 19.000 0.084 0.000 0.816 213 A HN 0.971 nan 8.150 nan 0.000 0.477 214 F N -3.806 116.127 119.950 -0.029 0.000 2.741 214 F HA 0.560 5.087 4.527 -0.001 0.000 0.313 214 F C -1.214 174.564 175.800 -0.036 0.000 1.153 214 F CA -1.961 56.018 58.000 -0.035 0.000 0.931 214 F CB 0.468 39.440 39.000 -0.047 0.000 1.335 214 F HN -0.180 nan 8.300 nan 0.000 0.460 215 D N 1.612 122.114 120.400 0.171 0.000 2.339 215 D HA 0.192 4.831 4.640 -0.000 0.000 0.256 215 D C 1.232 177.600 176.300 0.113 0.000 1.214 215 D CA 0.035 54.070 54.000 0.059 0.000 0.877 215 D CB 1.865 42.705 40.800 0.068 0.000 1.111 215 D HN 0.711 nan 8.370 nan 0.000 0.478 216 V N 2.181 122.068 119.914 -0.045 0.000 3.305 216 V HA -0.124 3.996 4.120 -0.000 0.000 0.269 216 V C 1.804 177.919 176.094 0.035 0.000 1.157 216 V CA 1.449 63.742 62.300 -0.012 0.000 1.157 216 V CB -0.980 30.782 31.823 -0.103 0.000 0.772 216 V HN 0.524 nan 8.190 nan 0.000 0.498 217 S N 0.901 116.620 115.700 0.032 0.000 2.474 217 S HA -0.203 4.266 4.470 -0.000 0.000 0.235 217 S C 1.866 176.484 174.600 0.029 0.000 0.997 217 S CA 1.052 59.267 58.200 0.025 0.000 0.949 217 S CB -1.445 61.766 63.200 0.019 0.000 0.766 217 S HN 1.048 nan 8.310 nan 0.000 0.517 218 C N 0.628 119.954 119.300 0.043 0.000 2.500 218 C HA 0.439 4.899 4.460 -0.000 0.000 0.273 218 C C 1.058 176.006 174.990 -0.070 0.000 1.428 218 C CA -1.153 57.866 59.018 0.003 0.000 1.766 218 C CB -1.784 25.948 27.740 -0.013 0.000 1.817 218 C HN 0.522 nan 8.230 nan 0.000 0.543 219 L N 2.604 123.777 121.223 -0.082 0.000 2.452 219 L HA 0.414 4.753 4.340 -0.000 0.000 0.267 219 L C 0.914 177.795 176.870 0.018 0.000 1.188 219 L CA 0.651 55.370 54.840 -0.201 0.000 0.821 219 L CB 0.905 42.907 42.059 -0.096 0.000 1.102 219 L HN 0.505 nan 8.230 nan 0.000 0.470 220 T N -2.345 112.351 114.554 0.237 0.000 2.916 220 T HA 0.286 4.636 4.350 -0.000 0.000 0.292 220 T C 0.631 175.460 174.700 0.216 0.000 1.064 220 T CA -0.909 61.333 62.100 0.237 0.000 1.011 220 T CB 1.706 70.708 68.868 0.223 0.000 1.152 220 T HN 0.717 nan 8.240 nan 0.000 0.510 221 K N 0.212 120.686 120.400 0.124 0.000 2.281 221 K HA -0.133 4.187 4.320 -0.000 0.000 0.203 221 K C 0.628 177.288 176.600 0.099 0.000 1.046 221 K CA 1.610 57.956 56.287 0.098 0.000 0.938 221 K CB -0.254 32.285 32.500 0.064 0.000 0.737 221 K HN 0.471 nan 8.250 nan 0.000 0.458 222 D N 0.327 120.774 120.400 0.079 0.000 2.333 222 D HA 0.016 4.656 4.640 -0.000 0.000 0.208 222 D C -0.019 176.291 176.300 0.016 0.000 0.984 222 D CA 0.363 54.379 54.000 0.027 0.000 0.873 222 D CB -0.110 40.669 40.800 -0.036 0.000 0.935 222 D HN 0.334 nan 8.370 nan 0.000 0.521 223 H N 0.181 119.270 119.070 0.032 0.000 2.771 223 H HA 0.077 4.633 4.556 -0.001 0.000 0.364 223 H C 0.557 175.949 175.328 0.106 0.000 1.133 223 H CA -0.027 56.015 56.048 -0.010 0.000 1.423 223 H CB 0.555 30.279 29.762 -0.065 0.000 1.425 223 H HN 0.100 nan 8.280 nan 0.000 0.606 224 W N 1.485 122.884 121.300 0.166 0.000 2.578 224 W HA 0.623 5.282 4.660 -0.000 0.000 0.353 224 W C -1.767 174.835 176.519 0.139 0.000 1.088 224 W CA -1.093 56.325 57.345 0.122 0.000 1.235 224 W CB 0.301 29.807 29.460 0.076 0.000 1.362 224 W HN 0.213 nan 8.180 nan 0.000 0.592 225 V N 1.927 122.100 119.914 0.432 0.000 2.686 225 V HA 0.705 4.825 4.120 -0.000 0.000 0.306 225 V C 0.201 176.535 176.094 0.399 0.000 1.065 225 V CA -0.550 61.908 62.300 0.263 0.000 0.894 225 V CB 1.278 33.196 31.823 0.159 0.000 1.004 225 V HN 0.869 nan 8.190 nan 0.000 0.424 226 G N 1.525 110.565 108.800 0.400 0.000 2.511 226 G HA2 0.721 4.681 3.960 -0.000 0.000 0.318 226 G HA3 0.721 4.681 3.960 -0.000 0.000 0.318 226 G C -1.882 173.182 174.900 0.274 0.000 1.210 226 G CA -0.281 45.047 45.100 0.381 0.000 0.969 226 G HN 0.557 nan 8.290 nan 0.000 0.484 227 D N -0.242 120.305 120.400 0.244 0.000 2.947 227 D HA 0.231 4.870 4.640 -0.000 0.000 0.224 227 D C 1.225 177.653 176.300 0.214 0.000 1.230 227 D CA -0.465 53.648 54.000 0.189 0.000 0.871 227 D CB 2.422 43.300 40.800 0.130 0.000 1.671 227 D HN 0.341 nan 8.370 nan 0.000 0.507 228 V N 1.063 121.089 119.914 0.187 0.000 2.951 228 V HA 0.153 4.272 4.120 -0.000 0.000 0.255 228 V C 0.785 176.986 176.094 0.179 0.000 1.088 228 V CA 0.476 62.894 62.300 0.197 0.000 1.109 228 V CB -0.226 31.679 31.823 0.138 0.000 0.724 228 V HN 0.311 nan 8.190 nan 0.000 0.471 229 V N 2.293 122.273 119.914 0.109 0.000 2.585 229 V HA 0.097 4.217 4.120 -0.000 0.000 0.296 229 V C 0.882 177.049 176.094 0.123 0.000 1.035 229 V CA 0.692 63.015 62.300 0.040 0.000 1.084 229 V CB 0.224 32.048 31.823 0.001 0.000 0.953 229 V HN 0.769 nan 8.190 nan 0.000 0.483 230 Y N 2.430 122.797 120.300 0.113 0.000 2.500 230 Y HA 0.614 5.163 4.550 -0.000 0.000 0.246 230 Y C 0.188 176.173 175.900 0.142 0.000 1.146 230 Y CA -0.781 57.408 58.100 0.149 0.000 1.230 230 Y CB 0.394 38.994 38.460 0.233 0.000 1.214 230 Y HN 0.454 nan 8.280 nan 0.000 0.526 231 M N 3.945 123.495 119.600 -0.083 0.000 2.122 231 M HA 0.483 4.963 4.480 -0.000 0.000 0.269 231 M C -3.119 173.151 176.300 -0.051 0.000 0.954 231 M CA -2.215 53.072 55.300 -0.022 0.000 0.998 231 M CB 2.066 34.624 32.600 -0.070 0.000 1.755 231 M HN -0.125 nan 8.290 nan 0.000 0.459 232 P HA 0.201 nan 4.420 nan 0.000 0.274 232 P C 0.399 177.745 177.300 0.077 0.000 1.237 232 P CA -0.218 62.906 63.100 0.039 0.000 0.793 232 P CB 1.154 32.869 31.700 0.025 0.000 0.977 233 I N -0.513 120.120 120.570 0.104 0.000 2.252 233 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 233 I C 1.486 177.653 176.117 0.084 0.000 1.102 233 I CA 1.374 62.748 61.300 0.123 0.000 1.385 233 I CB -0.254 37.820 38.000 0.122 0.000 1.064 233 I HN 0.439 nan 8.210 nan 0.000 0.414 234 E N 2.302 122.538 120.200 0.060 0.000 1.986 234 E HA 0.115 4.464 4.350 -0.000 0.000 0.264 234 E C -0.046 176.573 176.600 0.031 0.000 1.023 234 E CA -0.352 56.075 56.400 0.045 0.000 0.834 234 E CB 0.461 30.182 29.700 0.035 0.000 1.111 234 E HN 0.241 nan 8.360 nan 0.000 0.417 235 T N 0.146 114.719 114.554 0.031 0.000 2.813 235 T HA -0.002 4.348 4.350 -0.000 0.000 0.297 235 T C 1.192 175.890 174.700 -0.004 0.000 1.036 235 T CA -0.396 61.711 62.100 0.012 0.000 1.044 235 T CB 1.425 70.300 68.868 0.011 0.000 0.993 235 T HN 0.577 nan 8.240 nan 0.000 0.535 236 E N -0.231 119.955 120.200 -0.023 0.000 2.097 236 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 236 E C 1.885 178.451 176.600 -0.056 0.000 1.000 236 E CA 1.157 57.533 56.400 -0.039 0.000 0.804 236 E CB -0.204 29.465 29.700 -0.053 0.000 0.740 236 E HN 0.615 nan 8.360 nan 0.000 0.454 237 L N 0.893 122.069 121.223 -0.077 0.000 2.012 237 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 237 L C 2.189 179.044 176.870 -0.024 0.000 1.073 237 L CA 1.722 56.504 54.840 -0.097 0.000 0.748 237 L CB -0.473 41.517 42.059 -0.116 0.000 0.891 237 L HN 0.253 nan 8.230 nan 0.000 0.431 238 L N -0.955 120.275 121.223 0.010 0.000 2.141 238 L HA -0.176 4.163 4.340 -0.000 0.000 0.209 238 L C 2.578 179.467 176.870 0.031 0.000 1.094 238 L CA 1.081 55.945 54.840 0.041 0.000 0.763 238 L CB -0.575 41.518 42.059 0.057 0.000 0.908 238 L HN 0.292 nan 8.230 nan 0.000 0.437 239 K N 0.343 120.752 120.400 0.014 0.000 2.032 239 K HA -0.179 4.140 4.320 -0.000 0.000 0.209 239 K C 2.247 178.852 176.600 0.009 0.000 1.048 239 K CA 1.550 57.844 56.287 0.011 0.000 0.927 239 K CB -0.245 32.256 32.500 0.001 0.000 0.712 239 K HN 0.281 nan 8.250 nan 0.000 0.441 240 A N 1.411 124.228 122.820 -0.005 0.000 1.898 240 A HA -0.085 4.234 4.320 -0.000 0.000 0.216 240 A C 2.363 179.956 177.584 0.015 0.000 1.181 240 A CA 1.742 53.776 52.037 -0.006 0.000 0.620 240 A CB -0.637 18.343 19.000 -0.033 0.000 0.819 240 A HN 0.338 nan 8.150 nan 0.000 0.442 241 A N 0.009 122.846 122.820 0.028 0.000 1.858 241 A HA -0.178 4.141 4.320 -0.000 0.000 0.216 241 A C 2.227 179.847 177.584 0.060 0.000 1.190 241 A CA 1.622 53.692 52.037 0.055 0.000 0.617 241 A CB -0.509 18.539 19.000 0.081 0.000 0.827 241 A HN 0.534 nan 8.150 nan 0.000 0.443 242 R N -0.489 120.042 120.500 0.052 0.000 2.127 242 R HA -0.094 4.246 4.340 -0.000 0.000 0.238 242 R C 2.367 178.691 176.300 0.039 0.000 1.134 242 R CA 1.139 57.268 56.100 0.048 0.000 0.975 242 R CB -0.483 29.842 30.300 0.041 0.000 0.865 242 R HN 0.526 nan 8.270 nan 0.000 0.447 243 A N 0.920 123.759 122.820 0.031 0.000 1.972 243 A HA -0.109 4.210 4.320 -0.000 0.000 0.219 243 A C 1.975 179.577 177.584 0.031 0.000 1.169 243 A CA 1.152 53.205 52.037 0.025 0.000 0.635 243 A CB -0.344 18.666 19.000 0.018 0.000 0.810 243 A HN 0.212 nan 8.150 nan 0.000 0.446 244 L N -1.708 119.539 121.223 0.039 0.000 2.558 244 L HA 0.206 4.545 4.340 -0.000 0.000 0.225 244 L C 1.657 178.559 176.870 0.053 0.000 1.128 244 L CA 0.547 55.415 54.840 0.047 0.000 0.868 244 L CB -0.138 41.956 42.059 0.058 0.000 1.006 244 L HN 0.573 nan 8.230 nan 0.000 0.454 245 G N -0.796 108.036 108.800 0.053 0.000 2.141 245 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.231 245 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.231 245 G C 0.248 175.192 174.900 0.072 0.000 0.984 245 G CA -0.176 44.957 45.100 0.054 0.000 0.660 245 G HN 0.286 nan 8.290 nan 0.000 0.525 246 C N 1.939 121.293 119.300 0.091 0.000 2.644 246 C HA 0.494 4.953 4.460 -0.000 0.000 0.417 246 C C 0.949 176.014 174.990 0.125 0.000 1.304 246 C CA -0.900 58.195 59.018 0.128 0.000 2.035 246 C CB 0.678 28.507 27.740 0.148 0.000 2.673 246 C HN 0.480 nan 8.230 nan 0.000 0.602 247 E N 1.879 122.168 120.200 0.149 0.000 2.392 247 E HA 0.257 4.607 4.350 -0.000 0.000 0.264 247 E C 0.336 177.046 176.600 0.183 0.000 1.024 247 E CA 0.496 56.975 56.400 0.131 0.000 0.903 247 E CB 0.607 30.370 29.700 0.104 0.000 0.963 247 E HN 0.860 nan 8.360 nan 0.000 0.432 248 T N -0.695 113.935 114.554 0.126 0.000 2.906 248 T HA 0.584 4.933 4.350 -0.000 0.000 0.295 248 T C -0.647 174.108 174.700 0.092 0.000 1.061 248 T CA -1.021 61.167 62.100 0.146 0.000 1.000 248 T CB 1.259 70.195 68.868 0.113 0.000 1.103 248 T HN 0.193 nan 8.240 nan 0.000 0.486 249 L N 2.861 124.156 121.223 0.121 0.000 2.345 249 L HA 0.576 4.916 4.340 -0.000 0.000 0.274 249 L C -0.705 176.211 176.870 0.076 0.000 0.999 249 L CA -0.370 54.497 54.840 0.044 0.000 0.849 249 L CB 0.880 42.939 42.059 -0.000 0.000 1.220 249 L HN 0.948 nan 8.230 nan 0.000 0.422 250 D N 2.468 122.895 120.400 0.045 0.000 2.312 250 D HA 0.392 5.031 4.640 -0.000 0.000 0.248 250 D C 1.148 177.493 176.300 0.075 0.000 1.086 250 D CA -0.096 53.948 54.000 0.073 0.000 0.948 250 D CB 1.366 42.206 40.800 0.065 0.000 1.162 250 D HN 0.523 nan 8.370 nan 0.000 0.446 251 G N -0.634 108.247 108.800 0.136 0.000 2.598 251 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.215 251 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.215 251 G C 1.382 176.345 174.900 0.105 0.000 1.131 251 G CA 0.992 46.201 45.100 0.182 0.000 0.785 251 G HN 0.712 nan 8.290 nan 0.000 0.539 252 T N -1.001 113.567 114.554 0.023 0.000 2.915 252 T HA -0.045 4.305 4.350 -0.000 0.000 0.269 252 T C 2.263 176.735 174.700 -0.380 0.000 1.071 252 T CA 0.787 62.723 62.100 -0.274 0.000 1.132 252 T CB -0.218 68.525 68.868 -0.208 0.000 0.878 252 T HN 0.342 nan 8.240 nan 0.000 0.479 253 R N 0.266 120.656 120.500 -0.184 0.000 2.073 253 R HA 0.084 4.424 4.340 -0.000 0.000 0.234 253 R C 2.686 178.928 176.300 -0.096 0.000 1.134 253 R CA 1.721 57.743 56.100 -0.130 0.000 0.952 253 R CB -0.544 29.693 30.300 -0.105 0.000 0.850 253 R HN 0.446 nan 8.270 nan 0.000 0.433 254 M N 0.677 120.228 119.600 -0.082 0.000 2.117 254 M HA -0.113 4.366 4.480 -0.000 0.000 0.262 254 M C 2.221 178.485 176.300 -0.059 0.000 1.065 254 M CA 1.944 57.246 55.300 0.003 0.000 1.114 254 M CB -0.123 32.585 32.600 0.181 0.000 1.361 254 M HN 0.208 nan 8.290 nan 0.000 0.408 255 A N 0.575 123.280 122.820 -0.192 0.000 1.933 255 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 255 A C 1.936 179.268 177.584 -0.420 0.000 1.175 255 A CA 1.615 53.464 52.037 -0.313 0.000 0.628 255 A CB -0.867 17.776 19.000 -0.596 0.000 0.814 255 A HN 0.630 nan 8.150 nan 0.000 0.444 256 I N -1.688 118.516 120.570 -0.609 0.000 2.277 256 I HA -0.160 4.010 4.170 -0.000 0.000 0.243 256 I C 2.377 178.258 176.117 -0.392 0.000 1.094 256 I CA 1.033 61.994 61.300 -0.565 0.000 1.393 256 I CB -0.453 37.135 38.000 -0.687 0.000 1.078 256 I HN 0.357 nan 8.210 nan 0.000 0.417 257 H N 0.892 119.840 119.070 -0.204 0.000 2.462 257 H HA -0.142 4.414 4.556 -0.000 0.000 0.292 257 H C 2.243 177.521 175.328 -0.083 0.000 1.049 257 H CA 1.617 57.583 56.048 -0.138 0.000 1.334 257 H CB -0.051 29.626 29.762 -0.141 0.000 1.404 257 H HN 0.488 nan 8.280 nan 0.000 0.544 258 Q N 0.879 120.699 119.800 0.035 0.000 2.135 258 Q HA -0.066 4.274 4.340 -0.000 0.000 0.204 258 Q C 2.293 178.328 176.000 0.057 0.000 0.981 258 Q CA 1.730 57.565 55.803 0.054 0.000 0.856 258 Q CB -0.544 28.240 28.738 0.077 0.000 0.902 258 Q HN 0.259 nan 8.270 nan 0.000 0.425 259 A N 0.710 123.544 122.820 0.023 0.000 1.897 259 A HA -0.005 4.315 4.320 -0.000 0.000 0.215 259 A C 2.367 179.917 177.584 -0.056 0.000 1.181 259 A CA 1.177 53.238 52.037 0.039 0.000 0.620 259 A CB -0.782 18.177 19.000 -0.068 0.000 0.821 259 A HN 0.232 nan 8.150 nan 0.000 0.443 260 V N 0.887 120.740 119.914 -0.102 0.000 2.252 260 V HA -0.292 3.827 4.120 -0.000 0.000 0.249 260 V C 2.191 178.309 176.094 0.042 0.000 1.056 260 V CA 2.512 64.775 62.300 -0.061 0.000 1.022 260 V CB -0.787 30.994 31.823 -0.069 0.000 0.641 260 V HN 0.505 nan 8.190 nan 0.000 0.445 261 D N 0.005 120.424 120.400 0.032 0.000 2.144 261 D HA -0.055 4.585 4.640 -0.000 0.000 0.200 261 D C 2.201 178.456 176.300 -0.074 0.000 0.978 261 D CA 1.517 55.517 54.000 -0.000 0.000 0.833 261 D CB -0.372 40.426 40.800 -0.003 0.000 0.961 261 D HN 0.434 nan 8.370 nan 0.000 0.470 262 A N 0.325 123.093 122.820 -0.087 0.000 1.902 262 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 262 A C 2.107 179.464 177.584 -0.377 0.000 1.181 262 A CA 0.890 52.702 52.037 -0.374 0.000 0.623 262 A CB -1.021 17.816 19.000 -0.272 0.000 0.818 262 A HN 0.243 nan 8.150 nan 0.000 0.443 263 F N 0.517 120.470 119.950 0.006 0.000 2.095 263 F HA -0.197 4.329 4.527 -0.000 0.000 0.298 263 F C 2.405 178.252 175.800 0.077 0.000 1.104 263 F CA 2.155 60.275 58.000 0.200 0.000 1.232 263 F CB -0.192 38.847 39.000 0.065 0.000 0.987 263 F HN 0.200 nan 8.300 nan 0.000 0.475 264 R N 0.367 120.959 120.500 0.154 0.000 2.083 264 R HA -0.184 4.155 4.340 -0.000 0.000 0.237 264 R C 2.284 178.539 176.300 -0.074 0.000 1.137 264 R CA 2.033 58.161 56.100 0.048 0.000 0.951 264 R CB -0.573 29.756 30.300 0.047 0.000 0.851 264 R HN 0.411 nan 8.270 nan 0.000 0.434 265 L N -0.202 120.918 121.223 -0.172 0.000 2.046 265 L HA -0.173 4.166 4.340 -0.000 0.000 0.208 265 L C 2.284 179.110 176.870 -0.074 0.000 1.077 265 L CA 1.116 55.821 54.840 -0.225 0.000 0.747 265 L CB -0.422 41.374 42.059 -0.440 0.000 0.896 265 L HN 0.158 nan 8.230 nan 0.000 0.432 266 F N -0.122 119.777 119.950 -0.085 0.000 2.186 266 F HA -0.169 4.358 4.527 -0.001 0.000 0.299 266 F C 2.696 178.397 175.800 -0.165 0.000 1.090 266 F CA 1.601 59.538 58.000 -0.105 0.000 1.307 266 F CB -1.166 37.766 39.000 -0.113 0.000 1.019 266 F HN 0.228 nan 8.300 nan 0.000 0.489 267 T N -5.145 109.370 114.554 -0.066 0.000 2.955 267 T HA 0.421 4.771 4.350 -0.000 0.000 0.251 267 T C 1.776 176.423 174.700 -0.087 0.000 1.002 267 T CA 0.592 62.594 62.100 -0.163 0.000 0.970 267 T CB 0.316 68.907 68.868 -0.462 0.000 1.091 267 T HN 0.368 nan 8.240 nan 0.000 0.495 268 G N 1.693 110.458 108.800 -0.058 0.000 2.184 268 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.264 268 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.264 268 G C -0.062 174.843 174.900 0.009 0.000 0.975 268 G CA 0.486 45.575 45.100 -0.018 0.000 0.642 268 G HN 0.671 nan 8.290 nan 0.000 0.536 269 L N -0.121 121.114 121.223 0.020 0.000 2.379 269 L HA 0.652 4.992 4.340 -0.000 0.000 0.269 269 L C 0.541 177.509 176.870 0.164 0.000 1.084 269 L CA -1.019 53.886 54.840 0.110 0.000 0.802 269 L CB 1.220 43.401 42.059 0.204 0.000 1.175 269 L HN 0.086 nan 8.230 nan 0.000 0.448 270 E N 4.066 124.347 120.200 0.136 0.000 2.105 270 E HA 0.247 4.596 4.350 -0.000 0.000 0.285 270 E C -2.355 174.316 176.600 0.119 0.000 1.055 270 E CA -2.037 54.429 56.400 0.109 0.000 0.843 270 E CB 0.633 30.368 29.700 0.058 0.000 1.067 270 E HN 0.121 nan 8.360 nan 0.000 0.398 271 P HA 0.076 nan 4.420 nan 0.000 0.272 271 P C -0.586 176.673 177.300 -0.068 0.000 1.223 271 P CA -0.182 62.906 63.100 -0.020 0.000 0.784 271 P CB 0.650 32.315 31.700 -0.059 0.000 0.923 272 D N 1.892 122.212 120.400 -0.133 0.000 2.347 272 D HA 0.063 4.703 4.640 -0.000 0.000 0.235 272 D C 1.197 177.414 176.300 -0.138 0.000 1.149 272 D CA -0.369 53.568 54.000 -0.106 0.000 0.850 272 D CB 1.132 41.875 40.800 -0.096 0.000 1.061 272 D HN -0.086 nan 8.370 nan 0.000 0.487 273 V N 3.762 123.612 119.914 -0.107 0.000 2.343 273 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 273 V C 2.597 178.600 176.094 -0.151 0.000 1.051 273 V CA 2.192 64.406 62.300 -0.143 0.000 1.036 273 V CB -0.637 31.145 31.823 -0.069 0.000 0.654 273 V HN 0.699 nan 8.190 nan 0.000 0.451 274 S N 0.431 116.070 115.700 -0.102 0.000 2.382 274 S HA -0.231 4.239 4.470 -0.000 0.000 0.228 274 S C 2.073 176.616 174.600 -0.095 0.000 1.027 274 S CA 1.334 59.481 58.200 -0.088 0.000 0.991 274 S CB -0.489 62.675 63.200 -0.060 0.000 0.823 274 S HN 0.572 nan 8.310 nan 0.000 0.469 275 R N 0.504 120.941 120.500 -0.105 0.000 2.081 275 R HA 0.101 4.441 4.340 -0.000 0.000 0.235 275 R C 2.585 178.808 176.300 -0.129 0.000 1.131 275 R CA 1.792 57.827 56.100 -0.108 0.000 0.960 275 R CB -0.463 29.767 30.300 -0.117 0.000 0.856 275 R HN 0.494 nan 8.270 nan 0.000 0.436 276 M N -0.293 119.200 119.600 -0.178 0.000 2.175 276 M HA -0.129 4.351 4.480 -0.000 0.000 0.264 276 M C 2.440 178.658 176.300 -0.138 0.000 1.063 276 M CA 1.422 56.604 55.300 -0.196 0.000 1.119 276 M CB -0.296 32.133 32.600 -0.284 0.000 1.377 276 M HN 0.079 nan 8.290 nan 0.000 0.415 277 R N 1.072 121.477 120.500 -0.158 0.000 2.081 277 R HA -0.167 4.172 4.340 -0.000 0.000 0.235 277 R C 1.693 177.982 176.300 -0.018 0.000 1.131 277 R CA 1.810 57.839 56.100 -0.118 0.000 0.960 277 R CB -0.115 30.097 30.300 -0.148 0.000 0.856 277 R HN 0.419 nan 8.270 nan 0.000 0.436 278 E N -0.695 119.483 120.200 -0.037 0.000 2.152 278 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 278 E C 1.794 178.389 176.600 -0.008 0.000 0.983 278 E CA 1.518 57.908 56.400 -0.016 0.000 0.818 278 E CB 0.121 29.803 29.700 -0.030 0.000 0.758 278 E HN 0.408 nan 8.360 nan 0.000 0.467 279 T N 1.011 115.552 114.554 -0.021 0.000 2.708 279 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 279 T C 1.480 176.177 174.700 -0.004 0.000 1.037 279 T CA 0.977 63.062 62.100 -0.026 0.000 1.146 279 T CB -0.390 68.448 68.868 -0.050 0.000 0.865 279 T HN 0.172 nan 8.240 nan 0.000 0.435 280 F N 1.626 121.506 119.950 -0.117 0.000 2.095 280 F HA -0.082 4.445 4.527 -0.001 0.000 0.298 280 F C 1.908 177.661 175.800 -0.079 0.000 1.104 280 F CA 1.328 59.256 58.000 -0.120 0.000 1.232 280 F CB -0.347 38.553 39.000 -0.166 0.000 0.987 280 F HN 0.043 nan 8.300 nan 0.000 0.475 281 L N -0.150 121.163 121.223 0.149 0.000 2.291 281 L HA -0.148 4.191 4.340 -0.000 0.000 0.214 281 L C 2.471 179.333 176.870 -0.013 0.000 1.120 281 L CA 1.152 56.043 54.840 0.086 0.000 0.799 281 L CB -0.777 41.341 42.059 0.097 0.000 0.925 281 L HN 0.304 nan 8.230 nan 0.000 0.446 282 S N -0.842 114.838 115.700 -0.034 0.000 2.561 282 S HA 0.102 4.572 4.470 -0.000 0.000 0.225 282 S C 0.767 175.327 174.600 -0.066 0.000 0.977 282 S CA -0.036 58.139 58.200 -0.042 0.000 0.926 282 S CB -0.233 62.946 63.200 -0.035 0.000 0.769 282 S HN 0.226 nan 8.310 nan 0.000 0.533 283 L N 0.000 121.152 121.223 -0.118 0.000 2.949 283 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 283 L CA 0.000 54.763 54.840 -0.128 0.000 0.813 283 L CB 0.000 41.945 42.059 -0.189 0.000 0.961 283 L HN 0.000 nan 8.230 nan 0.000 0.502