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 1h2l_1_A DATA FIRST_RESID 15 DATA SEQUENCE EPREEAGALG PAWDESQLRS YSFPTRPIPR LSQSDPRAEE LIENEEPVVL DATA SEQUENCE TDTNLVYPAL KWDLEYLQEN IGNGDFSVYS ASTHKFLYYD EKKMANFQNF DATA SEQUENCE KPRSNREEMK FHEFVEKLQD IQQRGGEERL YLQQTLNDTV GRKIVMDFLG DATA SEQUENCE FNWNWINKQQ GKRGWGQLTS NLLLIGMEGN VTPAHYDEQQ NFFAQIKGYK DATA SEQUENCE RCILFPPDQF ECLYPYPVHH PCDRQSQVDF DNPDYERFPN FQNVVGYETV DATA SEQUENCE VGPGDVLYIP MYWWHHIESL LNGGITITVN FWYKGAPTPX XXEYPLKAHQ DATA SEQUENCE KVAIMRNIEK MLGEALGNPQ EVGPLLNTMI KGRYN 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.508 176.600 -0.154 0.000 1.382 15 E CA 0.000 56.371 56.400 -0.048 0.000 0.976 15 E CB 0.000 29.671 29.700 -0.048 0.000 0.812 16 P HA 0.280 nan 4.420 nan 0.000 0.264 16 P C -0.068 176.958 177.300 -0.456 0.000 1.193 16 P CA -0.242 62.333 63.100 -0.874 0.000 0.763 16 P CB 0.409 31.246 31.700 -1.437 0.000 0.810 17 R N 1.891 122.221 120.500 -0.282 0.000 2.784 17 R HA 0.133 4.474 4.340 0.000 0.000 0.266 17 R C 0.426 176.630 176.300 -0.160 0.000 1.044 17 R CA -0.116 55.909 56.100 -0.124 0.000 1.151 17 R CB 0.350 30.658 30.300 0.012 0.000 1.037 17 R HN 0.472 nan 8.270 nan 0.000 0.478 18 E N 2.238 122.384 120.200 -0.090 0.000 2.174 18 E HA 0.073 4.423 4.350 0.000 0.000 0.282 18 E C -0.510 176.070 176.600 -0.032 0.000 0.992 18 E CA -0.283 56.070 56.400 -0.078 0.000 0.803 18 E CB 1.331 30.994 29.700 -0.062 0.000 1.090 18 E HN 0.402 nan 8.360 nan 0.000 0.396 19 E N 1.217 121.404 120.200 -0.022 0.000 2.344 19 E HA 0.233 4.583 4.350 0.000 0.000 0.270 19 E C -0.074 176.530 176.600 0.007 0.000 1.021 19 E CA -0.300 56.110 56.400 0.017 0.000 0.887 19 E CB 0.939 30.661 29.700 0.037 0.000 0.997 19 E HN 0.489 nan 8.360 nan 0.000 0.429 20 A N 2.359 125.187 122.820 0.014 0.000 2.586 20 A HA 0.248 4.568 4.320 0.000 0.000 0.231 20 A C 1.288 178.875 177.584 0.005 0.000 1.055 20 A CA 0.851 52.891 52.037 0.006 0.000 0.756 20 A CB -0.319 18.685 19.000 0.007 0.000 0.988 20 A HN 0.906 nan 8.150 nan 0.000 0.509 21 G N 0.316 109.115 108.800 -0.001 0.000 2.147 21 G HA2 0.172 4.133 3.960 0.000 0.000 0.244 21 G HA3 0.172 4.133 3.960 0.000 0.000 0.244 21 G C 0.999 175.898 174.900 -0.003 0.000 1.005 21 G CA 1.021 46.120 45.100 -0.001 0.000 0.713 21 G HN 2.739 nan 8.290 nan 0.000 0.515 22 A N -2.051 120.764 122.820 -0.008 0.000 2.791 22 A HA -0.199 4.121 4.320 0.000 0.000 0.292 22 A C 1.367 178.944 177.584 -0.011 0.000 1.487 22 A CA 1.686 53.715 52.037 -0.013 0.000 0.760 22 A CB -1.743 17.249 19.000 -0.012 0.000 1.031 22 A HN 1.420 nan 8.150 nan 0.000 0.503 23 L N -0.639 120.579 121.223 -0.007 0.000 2.627 23 L HA 0.410 4.750 4.340 0.000 0.000 0.232 23 L C 1.518 178.380 176.870 -0.014 0.000 1.150 23 L CA 0.594 55.433 54.840 -0.002 0.000 0.917 23 L CB -0.714 41.353 42.059 0.013 0.000 1.104 23 L HN 1.535 nan 8.230 nan 0.000 0.445 24 G N 0.811 109.592 108.800 -0.031 0.000 2.760 24 G HA2 -0.183 3.777 3.960 0.000 0.000 0.246 24 G HA3 -0.183 3.777 3.960 0.000 0.000 0.246 24 G C -2.828 172.019 174.900 -0.088 0.000 1.359 24 G CA -1.069 43.999 45.100 -0.055 0.000 0.861 24 G HN 0.027 nan 8.290 nan 0.000 0.541 25 P HA 0.426 nan 4.420 nan 0.000 0.271 25 P C 0.893 178.046 177.300 -0.246 0.000 1.216 25 P CA 0.771 63.728 63.100 -0.240 0.000 0.771 25 P CB 1.027 32.558 31.700 -0.282 0.000 0.864 26 A N 4.486 127.108 122.820 -0.330 0.000 1.972 26 A HA -0.023 4.298 4.320 0.000 0.000 0.219 26 A C 0.710 178.108 177.584 -0.309 0.000 1.169 26 A CA 1.073 52.935 52.037 -0.291 0.000 0.635 26 A CB -0.661 18.204 19.000 -0.225 0.000 0.810 26 A HN 0.764 nan 8.150 nan 0.000 0.446 27 W N -1.750 119.367 121.300 -0.306 0.000 2.923 27 W HA 0.542 5.202 4.660 0.000 0.000 0.373 27 W C -1.779 174.668 176.519 -0.120 0.000 1.205 27 W CA -0.488 56.717 57.345 -0.233 0.000 1.180 27 W CB -0.193 29.088 29.460 -0.298 0.000 1.477 27 W HN 0.273 nan 8.180 nan 0.000 0.581 28 D N -2.547 118.003 120.400 0.251 0.000 2.559 28 D HA 0.451 5.091 4.640 0.000 0.000 0.250 28 D C 0.936 177.429 176.300 0.322 0.000 1.135 28 D CA -0.075 54.007 54.000 0.136 0.000 0.955 28 D CB 1.341 42.155 40.800 0.024 0.000 1.442 28 D HN 0.456 nan 8.370 nan 0.000 0.471 29 E N -0.027 120.299 120.200 0.210 0.000 2.130 29 E HA -0.224 4.127 4.350 0.000 0.000 0.196 29 E C 1.870 178.546 176.600 0.126 0.000 0.998 29 E CA 2.123 58.641 56.400 0.197 0.000 0.806 29 E CB -1.246 28.522 29.700 0.113 0.000 0.738 29 E HN 0.569 nan 8.360 nan 0.000 0.459 30 S N -0.126 115.628 115.700 0.089 0.000 2.500 30 S HA -0.179 4.291 4.470 0.000 0.000 0.239 30 S C 1.853 176.485 174.600 0.053 0.000 0.989 30 S CA 1.333 59.564 58.200 0.052 0.000 0.951 30 S CB -0.148 63.075 63.200 0.037 0.000 0.759 30 S HN 0.682 nan 8.310 nan 0.000 0.523 31 Q N 0.155 120.009 119.800 0.090 0.000 2.360 31 Q HA 0.360 4.700 4.340 0.000 0.000 0.202 31 Q C -0.214 175.811 176.000 0.042 0.000 0.915 31 Q CA 0.065 55.911 55.803 0.072 0.000 0.943 31 Q CB 0.138 28.939 28.738 0.105 0.000 1.064 31 Q HN 0.567 nan 8.270 nan 0.000 0.511 32 L N 1.380 122.628 121.223 0.041 0.000 2.307 32 L HA 0.383 4.723 4.340 0.000 0.000 0.282 32 L C 0.211 177.061 176.870 -0.033 0.000 1.051 32 L CA -0.659 54.193 54.840 0.020 0.000 0.804 32 L CB 1.145 43.225 42.059 0.035 0.000 1.197 32 L HN 0.011 nan 8.230 nan 0.000 0.431 33 R N 1.008 121.470 120.500 -0.063 0.000 2.615 33 R HA 0.274 4.614 4.340 0.000 0.000 0.270 33 R C 0.004 176.001 176.300 -0.505 0.000 1.081 33 R CA -0.366 55.574 56.100 -0.266 0.000 1.154 33 R CB 0.903 31.038 30.300 -0.276 0.000 1.063 33 R HN 0.723 nan 8.270 nan 0.000 0.519 34 S N 1.083 116.440 115.700 -0.571 0.000 2.451 34 S HA 0.500 4.971 4.470 0.000 0.000 0.301 34 S C -1.035 173.178 174.600 -0.644 0.000 1.116 34 S CA -0.708 57.210 58.200 -0.470 0.000 1.093 34 S CB 0.720 63.785 63.200 -0.226 0.000 1.017 34 S HN 0.436 nan 8.310 nan 0.000 0.482 35 Y N 0.589 120.780 120.300 -0.181 0.000 2.665 35 Y HA 0.516 5.066 4.550 0.000 0.000 0.336 35 Y C 1.472 177.165 175.900 -0.345 0.000 1.085 35 Y CA -1.114 56.811 58.100 -0.292 0.000 1.096 35 Y CB 1.649 39.725 38.460 -0.640 0.000 1.301 35 Y HN 0.775 nan 8.280 nan 0.000 0.493 36 S N -0.321 115.354 115.700 -0.042 0.000 2.593 36 S HA 0.152 4.622 4.470 0.000 0.000 0.217 36 S C -0.223 174.375 174.600 -0.003 0.000 0.966 36 S CA -0.052 58.176 58.200 0.047 0.000 0.914 36 S CB -0.930 62.443 63.200 0.289 0.000 0.776 36 S HN 0.388 nan 8.310 nan 0.000 0.523 37 F N 0.829 120.793 119.950 0.023 0.000 2.538 37 F HA 0.907 5.434 4.527 0.000 0.000 0.325 37 F C -2.814 172.982 175.800 -0.006 0.000 1.066 37 F CA -3.219 54.740 58.000 -0.068 0.000 0.946 37 F CB -0.112 38.770 39.000 -0.196 0.000 1.199 37 F HN -0.222 nan 8.300 nan 0.000 0.473 38 P HA 0.446 nan 4.420 nan 0.000 0.276 38 P C -0.924 176.504 177.300 0.213 0.000 1.252 38 P CA -0.286 62.891 63.100 0.129 0.000 0.802 38 P CB 1.653 33.386 31.700 0.054 0.000 1.035 39 T N -1.668 112.954 114.554 0.114 0.000 2.864 39 T HA 0.694 5.044 4.350 0.000 0.000 0.299 39 T C -0.411 174.288 174.700 -0.001 0.000 1.166 39 T CA -0.983 61.152 62.100 0.058 0.000 1.007 39 T CB 1.826 70.769 68.868 0.125 0.000 1.219 39 T HN 0.221 nan 8.240 nan 0.000 0.506 40 R N 0.864 121.326 120.500 -0.063 0.000 2.854 40 R HA 0.726 5.066 4.340 0.000 0.000 0.271 40 R C -2.848 173.504 176.300 0.086 0.000 0.996 40 R CA -2.749 53.345 56.100 -0.010 0.000 0.961 40 R CB 0.904 31.163 30.300 -0.070 0.000 1.182 40 R HN 0.546 nan 8.270 nan 0.000 0.479 41 P HA 0.297 nan 4.420 nan 0.000 0.278 41 P C -0.167 177.255 177.300 0.203 0.000 1.238 41 P CA -0.289 62.903 63.100 0.154 0.000 0.794 41 P CB 0.710 32.487 31.700 0.128 0.000 0.955 42 I N 4.045 124.721 120.570 0.177 0.000 2.474 42 I HA 0.180 4.350 4.170 0.000 0.000 0.287 42 I C -1.795 174.382 176.117 0.100 0.000 1.048 42 I CA -2.194 59.186 61.300 0.132 0.000 1.383 42 I CB 0.295 38.343 38.000 0.081 0.000 1.412 42 I HN 0.188 nan 8.210 nan 0.000 0.531 43 P HA 0.156 nan 4.420 nan 0.000 0.268 43 P C -1.024 176.312 177.300 0.059 0.000 1.204 43 P CA -0.129 63.010 63.100 0.066 0.000 0.768 43 P CB 0.399 32.130 31.700 0.052 0.000 0.842 44 R N 2.896 123.432 120.500 0.059 0.000 2.295 44 R HA 0.637 4.977 4.340 0.000 0.000 0.324 44 R C -0.385 175.934 176.300 0.031 0.000 0.968 44 R CA -0.576 55.554 56.100 0.051 0.000 0.837 44 R CB 0.828 31.165 30.300 0.062 0.000 1.133 44 R HN 0.483 nan 8.270 nan 0.000 0.450 45 L N 0.287 121.520 121.223 0.017 0.000 2.409 45 L HA 0.414 4.754 4.340 0.000 0.000 0.255 45 L C -0.081 176.775 176.870 -0.024 0.000 1.027 45 L CA -0.979 53.862 54.840 0.003 0.000 0.834 45 L CB 2.272 44.339 42.059 0.013 0.000 1.426 45 L HN 0.457 nan 8.230 nan 0.000 0.411 46 S N 0.152 115.832 115.700 -0.033 0.000 2.565 46 S HA 0.021 4.491 4.470 0.000 0.000 0.276 46 S C 0.734 175.298 174.600 -0.059 0.000 1.326 46 S CA -0.232 57.931 58.200 -0.062 0.000 1.045 46 S CB 1.105 64.272 63.200 -0.055 0.000 0.918 46 S HN 0.715 nan 8.310 nan 0.000 0.505 47 Q N 3.072 122.805 119.800 -0.111 0.000 2.226 47 Q HA -0.112 4.228 4.340 0.000 0.000 0.204 47 Q C 1.589 177.585 176.000 -0.007 0.000 0.975 47 Q CA 2.260 58.012 55.803 -0.086 0.000 0.866 47 Q CB -0.570 27.992 28.738 -0.293 0.000 0.915 47 Q HN 0.818 nan 8.270 nan 0.000 0.440 48 S N -0.365 115.314 115.700 -0.035 0.000 2.562 48 S HA -0.004 4.466 4.470 0.000 0.000 0.221 48 S C 0.482 175.077 174.600 -0.009 0.000 0.975 48 S CA -0.003 58.188 58.200 -0.015 0.000 0.918 48 S CB 0.046 63.227 63.200 -0.031 0.000 0.772 48 S HN 0.265 nan 8.310 nan 0.000 0.531 49 D N 2.963 123.357 120.400 -0.009 0.000 2.343 49 D HA 0.259 4.899 4.640 0.000 0.000 0.255 49 D C -1.773 174.528 176.300 0.002 0.000 1.187 49 D CA -2.191 51.807 54.000 -0.004 0.000 0.875 49 D CB 1.611 42.409 40.800 -0.004 0.000 1.136 49 D HN -0.004 nan 8.370 nan 0.000 0.469 50 P HA -0.097 nan 4.420 nan 0.000 0.218 50 P C 1.106 178.407 177.300 0.002 0.000 1.148 50 P CA 1.068 64.166 63.100 -0.003 0.000 0.822 50 P CB 0.260 31.957 31.700 -0.005 0.000 0.784 51 R N -0.493 120.011 120.500 0.007 0.000 2.120 51 R HA -0.023 4.317 4.340 0.000 0.000 0.234 51 R C 2.265 178.576 176.300 0.017 0.000 1.123 51 R CA 1.332 57.440 56.100 0.013 0.000 0.975 51 R CB -0.905 29.405 30.300 0.017 0.000 0.866 51 R HN 0.167 nan 8.270 nan 0.000 0.446 52 A N 0.996 123.828 122.820 0.020 0.000 1.898 52 A HA -0.202 4.119 4.320 0.000 0.000 0.216 52 A C 2.005 179.604 177.584 0.026 0.000 1.181 52 A CA 1.457 53.514 52.037 0.034 0.000 0.620 52 A CB -0.302 18.723 19.000 0.042 0.000 0.819 52 A HN 0.230 nan 8.150 nan 0.000 0.442 53 E N -0.128 120.076 120.200 0.008 0.000 2.077 53 E HA -0.206 4.144 4.350 0.000 0.000 0.193 53 E C 1.967 178.548 176.600 -0.031 0.000 0.989 53 E CA 1.508 57.892 56.400 -0.026 0.000 0.800 53 E CB -0.172 29.505 29.700 -0.038 0.000 0.746 53 E HN 0.727 nan 8.360 nan 0.000 0.452 54 E N -0.233 119.961 120.200 -0.011 0.000 2.110 54 E HA -0.201 4.150 4.350 0.000 0.000 0.193 54 E C 1.987 178.592 176.600 0.009 0.000 0.988 54 E CA 1.049 57.447 56.400 -0.003 0.000 0.804 54 E CB -0.070 29.634 29.700 0.007 0.000 0.745 54 E HN 0.302 nan 8.360 nan 0.000 0.458 55 L N 0.420 121.653 121.223 0.017 0.000 2.027 55 L HA -0.172 4.169 4.340 0.000 0.000 0.206 55 L C 2.515 179.417 176.870 0.053 0.000 1.074 55 L CA 0.923 55.781 54.840 0.030 0.000 0.745 55 L CB -0.306 41.770 42.059 0.029 0.000 0.898 55 L HN 0.220 nan 8.230 nan 0.000 0.433 56 I N -0.281 120.298 120.570 0.015 0.000 2.179 56 I HA -0.273 3.897 4.170 0.000 0.000 0.242 56 I C 2.619 178.707 176.117 -0.048 0.000 1.088 56 I CA 1.127 62.370 61.300 -0.094 0.000 1.357 56 I CB -0.244 37.593 38.000 -0.273 0.000 1.051 56 I HN 0.263 nan 8.210 nan 0.000 0.409 57 E N 1.599 121.765 120.200 -0.058 0.000 2.118 57 E HA -0.256 4.094 4.350 0.000 0.000 0.195 57 E C 1.503 178.123 176.600 0.033 0.000 0.992 57 E CA 1.718 58.094 56.400 -0.040 0.000 0.804 57 E CB -0.286 29.387 29.700 -0.046 0.000 0.741 57 E HN 0.410 nan 8.360 nan 0.000 0.458 58 N N 0.192 118.925 118.700 0.055 0.000 2.322 58 N HA 0.063 4.804 4.740 0.000 0.000 0.194 58 N C -0.865 174.721 175.510 0.127 0.000 1.126 58 N CA 0.395 53.496 53.050 0.087 0.000 0.845 58 N CB 0.290 38.822 38.487 0.075 0.000 0.976 58 N HN 0.147 nan 8.380 nan 0.000 0.475 59 E N 0.185 120.484 120.200 0.164 0.000 2.271 59 E HA -0.221 4.129 4.350 0.000 0.000 0.223 59 E C -1.039 175.553 176.600 -0.013 0.000 1.223 59 E CA 0.588 57.098 56.400 0.183 0.000 0.704 59 E CB -1.262 28.541 29.700 0.173 0.000 1.194 59 E HN 0.526 nan 8.360 nan 0.000 0.375 60 E N 0.284 120.435 120.200 -0.082 0.000 2.288 60 E HA 0.362 4.712 4.350 0.000 0.000 0.268 60 E C -2.474 173.868 176.600 -0.430 0.000 0.885 60 E CA -2.331 53.831 56.400 -0.396 0.000 0.767 60 E CB 2.032 31.648 29.700 -0.141 0.000 1.220 60 E HN -0.071 nan 8.360 nan 0.000 0.427 61 P HA 0.087 nan 4.420 nan 0.000 0.271 61 P C -0.836 176.358 177.300 -0.177 0.000 1.218 61 P CA -0.159 62.629 63.100 -0.519 0.000 0.780 61 P CB 0.979 32.304 31.700 -0.624 0.000 0.901 62 V N 3.186 123.095 119.914 -0.007 0.000 2.969 62 V HA 0.266 4.386 4.120 0.000 0.000 0.304 62 V C -1.172 174.979 176.094 0.096 0.000 1.192 62 V CA -0.873 61.459 62.300 0.053 0.000 0.962 62 V CB 2.680 34.557 31.823 0.090 0.000 1.045 62 V HN 0.177 nan 8.190 nan 0.000 0.428 63 V N 7.274 127.231 119.914 0.071 0.000 2.383 63 V HA 0.460 4.580 4.120 0.000 0.000 0.275 63 V C 0.036 176.157 176.094 0.044 0.000 1.036 63 V CA -0.359 61.985 62.300 0.075 0.000 0.889 63 V CB 1.240 33.106 31.823 0.072 0.000 0.985 63 V HN 0.675 nan 8.190 nan 0.000 0.459 64 L N 4.957 126.191 121.223 0.018 0.000 2.275 64 L HA 0.382 4.722 4.340 0.000 0.000 0.288 64 L C 1.407 178.206 176.870 -0.118 0.000 1.046 64 L CA -0.215 54.582 54.840 -0.072 0.000 0.805 64 L CB 1.670 43.634 42.059 -0.159 0.000 1.193 64 L HN 0.827 nan 8.230 nan 0.000 0.426 65 T N -3.438 111.048 114.554 -0.114 0.000 3.044 65 T HA 0.027 4.377 4.350 0.000 0.000 0.250 65 T C 0.481 175.086 174.700 -0.157 0.000 1.081 65 T CA 0.253 62.291 62.100 -0.103 0.000 1.040 65 T CB -0.065 68.770 68.868 -0.056 0.000 0.962 65 T HN 0.668 nan 8.240 nan 0.000 0.506 66 D N 1.098 121.363 120.400 -0.224 0.000 2.837 66 D HA 0.099 4.739 4.640 0.000 0.000 0.340 66 D C 1.256 177.322 176.300 -0.390 0.000 1.451 66 D CA 0.008 53.856 54.000 -0.254 0.000 0.798 66 D CB -0.275 40.410 40.800 -0.192 0.000 1.169 66 D HN 0.359 nan 8.370 nan 0.000 0.449 67 T N -3.309 110.917 114.554 -0.547 0.000 2.985 67 T HA -0.090 4.260 4.350 0.000 0.000 0.266 67 T C 1.028 175.366 174.700 -0.604 0.000 1.076 67 T CA 0.293 61.885 62.100 -0.848 0.000 1.135 67 T CB -0.439 67.655 68.868 -1.290 0.000 0.890 67 T HN 0.146 nan 8.240 nan 0.000 0.480 68 N N 0.281 118.726 118.700 -0.425 0.000 2.714 68 N HA -0.153 4.588 4.740 0.000 0.000 0.250 68 N C 0.698 176.011 175.510 -0.329 0.000 1.117 68 N CA 0.789 53.660 53.050 -0.298 0.000 0.719 68 N CB -1.457 36.864 38.487 -0.275 0.000 1.081 68 N HN 0.393 nan 8.380 nan 0.000 0.557 69 L N 1.015 121.949 121.223 -0.481 0.000 2.013 69 L HA -0.132 4.208 4.340 0.000 0.000 0.212 69 L C 1.684 178.186 176.870 -0.613 0.000 1.073 69 L CA 2.321 56.825 54.840 -0.559 0.000 0.753 69 L CB -0.152 41.499 42.059 -0.681 0.000 0.890 69 L HN 0.269 nan 8.230 nan 0.000 0.432 70 V N -3.816 115.728 119.914 -0.616 0.000 2.854 70 V HA 0.146 4.266 4.120 0.000 0.000 0.366 70 V C 1.437 177.271 176.094 -0.434 0.000 1.322 70 V CA -0.317 61.474 62.300 -0.847 0.000 1.243 70 V CB -1.385 29.810 31.823 -1.046 0.000 1.337 70 V HN 0.461 nan 8.190 nan 0.000 0.585 71 Y N 3.060 123.163 120.300 -0.328 0.000 2.102 71 Y HA -0.091 4.458 4.550 -0.002 0.000 0.280 71 Y C -0.659 175.127 175.900 -0.190 0.000 1.178 71 Y CA 2.610 60.571 58.100 -0.231 0.000 1.146 71 Y CB -1.445 36.911 38.460 -0.173 0.000 0.968 71 Y HN 0.421 nan 8.280 nan 0.000 0.504 72 P HA -0.064 nan 4.420 nan 0.000 0.225 72 P C 0.965 177.977 177.300 -0.480 0.000 1.148 72 P CA 1.999 64.864 63.100 -0.391 0.000 0.779 72 P CB -0.293 31.403 31.700 -0.008 0.000 0.780 73 A N -0.940 121.485 122.820 -0.659 0.000 2.218 73 A HA 0.056 4.377 4.320 0.000 0.000 0.209 73 A C 1.911 178.955 177.584 -0.899 0.000 1.168 73 A CA 0.279 51.448 52.037 -1.447 0.000 0.804 73 A CB -1.227 16.734 19.000 -1.732 0.000 0.834 73 A HN 0.113 nan 8.150 nan 0.000 0.482 74 L N -0.143 120.732 121.223 -0.580 0.000 2.265 74 L HA -0.183 4.157 4.340 0.000 0.000 0.215 74 L C 2.399 179.111 176.870 -0.262 0.000 1.117 74 L CA 1.763 56.383 54.840 -0.367 0.000 0.782 74 L CB -0.351 41.521 42.059 -0.312 0.000 0.914 74 L HN 0.613 nan 8.230 nan 0.000 0.441 75 K N -1.681 118.536 120.400 -0.306 0.000 2.426 75 K HA -0.063 4.257 4.320 0.000 0.000 0.193 75 K C 0.024 176.567 176.600 -0.095 0.000 1.028 75 K CA -0.327 55.832 56.287 -0.214 0.000 1.047 75 K CB -0.071 32.249 32.500 -0.300 0.000 0.821 75 K HN -0.036 nan 8.250 nan 0.000 0.513 76 W N 4.028 125.176 121.300 -0.254 0.000 2.257 76 W HA 0.052 4.712 4.660 0.000 0.000 0.337 76 W C 0.210 176.721 176.519 -0.013 0.000 1.321 76 W CA -0.371 56.907 57.345 -0.111 0.000 1.267 76 W CB 0.118 29.588 29.460 0.016 0.000 1.187 76 W HN 0.383 nan 8.180 nan 0.000 0.565 77 D N -0.423 120.140 120.400 0.273 0.000 2.692 77 D HA 0.192 4.832 4.640 0.000 0.000 0.303 77 D C 0.458 176.883 176.300 0.208 0.000 1.278 77 D CA -0.778 53.344 54.000 0.202 0.000 0.852 77 D CB 0.402 41.285 40.800 0.138 0.000 1.375 77 D HN 0.175 nan 8.370 nan 0.000 0.453 78 L N -0.319 121.018 121.223 0.191 0.000 2.046 78 L HA -0.101 4.239 4.340 0.000 0.000 0.208 78 L C 2.432 179.422 176.870 0.199 0.000 1.077 78 L CA 1.722 56.705 54.840 0.238 0.000 0.747 78 L CB -0.383 41.761 42.059 0.142 0.000 0.896 78 L HN 0.630 nan 8.230 nan 0.000 0.432 79 E N -0.103 120.182 120.200 0.141 0.000 2.031 79 E HA -0.299 4.051 4.350 0.000 0.000 0.193 79 E C 2.270 178.927 176.600 0.096 0.000 0.994 79 E CA 1.549 58.013 56.400 0.108 0.000 0.800 79 E CB -0.277 29.479 29.700 0.094 0.000 0.752 79 E HN 0.431 nan 8.360 nan 0.000 0.447 80 Y N 1.125 121.421 120.300 -0.006 0.000 2.165 80 Y HA -0.205 4.346 4.550 0.002 0.000 0.286 80 Y C 1.998 177.788 175.900 -0.183 0.000 1.155 80 Y CA 1.786 59.852 58.100 -0.057 0.000 1.164 80 Y CB -0.133 38.322 38.460 -0.009 0.000 0.978 80 Y HN 0.054 nan 8.280 nan 0.000 0.513 81 L N -0.074 121.064 121.223 -0.143 0.000 2.056 81 L HA -0.230 4.111 4.340 0.000 0.000 0.207 81 L C 2.629 179.141 176.870 -0.598 0.000 1.078 81 L CA 1.796 56.309 54.840 -0.545 0.000 0.749 81 L CB -0.712 40.945 42.059 -0.671 0.000 0.901 81 L HN 0.283 nan 8.230 nan 0.000 0.433 82 Q N 0.447 120.128 119.800 -0.198 0.000 2.124 82 Q HA -0.285 4.056 4.340 0.000 0.000 0.202 82 Q C 2.043 177.986 176.000 -0.096 0.000 0.977 82 Q CA 1.924 57.747 55.803 0.034 0.000 0.850 82 Q CB 0.053 28.919 28.738 0.212 0.000 0.901 82 Q HN 0.324 nan 8.270 nan 0.000 0.429 83 E N -0.122 119.980 120.200 -0.162 0.000 2.208 83 E HA -0.088 4.262 4.350 0.000 0.000 0.193 83 E C 0.774 177.216 176.600 -0.263 0.000 0.988 83 E CA 1.247 57.538 56.400 -0.181 0.000 0.828 83 E CB 0.249 29.845 29.700 -0.173 0.000 0.763 83 E HN 0.427 nan 8.360 nan 0.000 0.478 84 N N -0.697 117.762 118.700 -0.402 0.000 2.145 84 N HA 0.096 4.836 4.740 0.000 0.000 0.219 84 N C 0.856 176.158 175.510 -0.346 0.000 1.266 84 N CA -0.012 52.795 53.050 -0.406 0.000 0.902 84 N CB 0.494 38.599 38.487 -0.637 0.000 1.078 84 N HN 0.172 nan 8.380 nan 0.000 0.513 85 I N 1.082 121.416 120.570 -0.393 0.000 3.564 85 I HA 0.066 4.236 4.170 0.000 0.000 0.294 85 I C 0.738 176.792 176.117 -0.105 0.000 1.289 85 I CA 0.255 61.361 61.300 -0.323 0.000 1.325 85 I CB -0.339 37.322 38.000 -0.565 0.000 1.039 85 I HN 0.111 nan 8.210 nan 0.000 0.474 86 G N 0.198 108.948 108.800 -0.083 0.000 2.698 86 G HA2 -0.305 3.655 3.960 0.000 0.000 0.225 86 G HA3 -0.305 3.655 3.960 0.000 0.000 0.225 86 G C 0.059 175.009 174.900 0.084 0.000 1.345 86 G CA -0.039 45.056 45.100 -0.008 0.000 0.871 86 G HN 0.322 nan 8.290 nan 0.000 0.540 87 N N -0.050 118.696 118.700 0.077 0.000 2.234 87 N HA 0.633 5.374 4.740 0.000 0.000 0.227 87 N C 1.177 176.751 175.510 0.106 0.000 1.151 87 N CA 1.194 54.314 53.050 0.117 0.000 0.865 87 N CB 0.778 39.306 38.487 0.068 0.000 1.066 87 N HN 1.842 nan 8.380 nan 0.000 0.515 88 G N -0.397 108.446 108.800 0.071 0.000 2.634 88 G HA2 0.376 4.336 3.960 0.000 0.000 0.255 88 G HA3 0.376 4.336 3.960 0.000 0.000 0.255 88 G C -0.719 174.158 174.900 -0.038 0.000 1.205 88 G CA -0.078 44.989 45.100 -0.055 0.000 0.884 88 G HN 0.361 nan 8.290 nan 0.000 0.549 89 D N -0.674 119.642 120.400 -0.139 0.000 2.304 89 D HA 0.453 5.093 4.640 0.000 0.000 0.247 89 D C -0.622 175.512 176.300 -0.276 0.000 1.089 89 D CA 0.501 54.457 54.000 -0.074 0.000 0.910 89 D CB 1.116 41.871 40.800 -0.074 0.000 1.199 89 D HN 0.065 nan 8.370 nan 0.000 0.426 90 F N 0.145 120.077 119.950 -0.030 0.000 2.529 90 F HA 0.240 4.767 4.527 0.001 0.000 0.320 90 F C 0.486 176.214 175.800 -0.120 0.000 1.118 90 F CA -0.832 57.133 58.000 -0.058 0.000 0.915 90 F CB 1.579 40.559 39.000 -0.033 0.000 1.161 90 F HN -0.023 nan 8.300 nan 0.000 0.445 91 S N 2.446 118.142 115.700 -0.006 0.000 2.481 91 S HA 0.522 4.993 4.470 0.000 0.000 0.276 91 S C -0.416 174.069 174.600 -0.191 0.000 1.247 91 S CA -0.540 57.573 58.200 -0.145 0.000 1.053 91 S CB 0.699 63.792 63.200 -0.178 0.000 0.925 91 S HN 0.331 nan 8.310 nan 0.000 0.491 92 V N 4.634 124.393 119.914 -0.257 0.000 2.483 92 V HA 0.357 4.477 4.120 0.000 0.000 0.297 92 V C -1.147 174.820 176.094 -0.212 0.000 1.027 92 V CA -0.833 61.360 62.300 -0.178 0.000 0.855 92 V CB 0.954 32.739 31.823 -0.062 0.000 0.995 92 V HN 0.774 nan 8.190 nan 0.000 0.424 93 Y N 1.972 122.355 120.300 0.138 0.000 2.310 93 Y HA 0.584 5.134 4.550 0.000 0.000 0.326 93 Y C 0.791 176.940 175.900 0.415 0.000 1.151 93 Y CA 0.073 58.340 58.100 0.277 0.000 1.195 93 Y CB 1.865 40.554 38.460 0.380 0.000 1.210 93 Y HN 0.586 nan 8.280 nan 0.000 0.483 94 S N 1.821 117.810 115.700 0.483 0.000 2.500 94 S HA 0.911 5.381 4.470 0.000 0.000 0.301 94 S C -1.032 173.708 174.600 0.233 0.000 1.092 94 S CA -0.350 58.064 58.200 0.358 0.000 1.030 94 S CB 0.603 63.920 63.200 0.195 0.000 1.031 94 S HN 0.849 nan 8.310 nan 0.000 0.483 95 A N 2.163 125.048 122.820 0.109 0.000 2.587 95 A HA 0.746 5.066 4.320 0.000 0.000 0.293 95 A C 0.141 177.682 177.584 -0.072 0.000 1.087 95 A CA -0.387 51.562 52.037 -0.147 0.000 0.692 95 A CB 1.360 19.948 19.000 -0.687 0.000 1.291 95 A HN 0.821 nan 8.150 nan 0.000 0.407 96 S N -0.408 115.236 115.700 -0.092 0.000 2.557 96 S HA 0.305 4.775 4.470 0.000 0.000 0.223 96 S C 0.544 175.117 174.600 -0.046 0.000 0.969 96 S CA 0.856 59.033 58.200 -0.039 0.000 0.927 96 S CB -0.329 62.853 63.200 -0.030 0.000 0.806 96 S HN 1.284 nan 8.310 nan 0.000 0.489 97 T N -0.021 114.461 114.554 -0.121 0.000 2.916 97 T HA 0.334 4.684 4.350 0.000 0.000 0.292 97 T C 1.104 175.739 174.700 -0.108 0.000 1.064 97 T CA -0.569 61.459 62.100 -0.119 0.000 1.011 97 T CB 1.042 69.778 68.868 -0.220 0.000 1.152 97 T HN 0.449 nan 8.240 nan 0.000 0.510 98 H N 1.359 120.449 119.070 0.034 0.000 2.524 98 H HA 0.229 4.786 4.556 0.000 0.000 0.282 98 H C 0.042 175.469 175.328 0.165 0.000 1.016 98 H CA 0.198 56.324 56.048 0.131 0.000 1.270 98 H CB 0.049 29.901 29.762 0.150 0.000 1.394 98 H HN 0.337 nan 8.280 nan 0.000 0.568 99 K N 0.975 121.180 120.400 -0.324 0.000 2.285 99 K HA 0.160 4.480 4.320 0.000 0.000 0.286 99 K C -1.179 175.334 176.600 -0.146 0.000 1.072 99 K CA -0.537 55.668 56.287 -0.136 0.000 0.913 99 K CB 0.603 32.971 32.500 -0.221 0.000 1.067 99 K HN 0.032 nan 8.250 nan 0.000 0.479 100 F N 3.912 123.907 119.950 0.075 0.000 2.508 100 F HA 0.142 4.670 4.527 0.001 0.000 0.329 100 F C 0.138 175.945 175.800 0.012 0.000 1.198 100 F CA -0.952 57.089 58.000 0.068 0.000 1.268 100 F CB 0.173 39.256 39.000 0.138 0.000 1.584 100 F HN 0.340 nan 8.300 nan 0.000 0.570 101 L N 2.864 124.154 121.223 0.112 0.000 2.615 101 L HA -0.011 4.329 4.340 0.000 0.000 0.271 101 L C -0.232 176.708 176.870 0.117 0.000 1.183 101 L CA -0.033 54.870 54.840 0.106 0.000 0.933 101 L CB -0.486 41.635 42.059 0.104 0.000 1.199 101 L HN 0.395 nan 8.230 nan 0.000 0.487 102 Y N 6.610 126.857 120.300 -0.089 0.000 2.497 102 Y HA 0.365 4.915 4.550 0.000 0.000 0.334 102 Y C -0.699 175.161 175.900 -0.066 0.000 1.199 102 Y CA -0.046 57.933 58.100 -0.201 0.000 1.425 102 Y CB 0.303 38.562 38.460 -0.335 0.000 1.291 102 Y HN 0.604 nan 8.280 nan 0.000 0.562 103 Y N 2.465 122.088 120.300 -1.128 0.000 2.504 103 Y HA 0.418 4.968 4.550 0.000 0.000 0.344 103 Y C -1.570 173.760 175.900 -0.949 0.000 1.023 103 Y CA -1.909 55.685 58.100 -0.842 0.000 1.020 103 Y CB 0.977 39.212 38.460 -0.376 0.000 1.282 103 Y HN 0.519 nan 8.280 nan 0.000 0.454 104 D N 2.603 122.720 120.400 -0.472 0.000 2.347 104 D HA 0.171 4.811 4.640 0.000 0.000 0.235 104 D C 0.419 176.655 176.300 -0.108 0.000 1.149 104 D CA -0.000 53.835 54.000 -0.276 0.000 0.850 104 D CB 1.221 41.952 40.800 -0.116 0.000 1.061 104 D HN 0.868 nan 8.370 nan 0.000 0.487 105 E N 1.459 121.614 120.200 -0.074 0.000 2.160 105 E HA -0.169 4.181 4.350 0.000 0.000 0.195 105 E C 1.588 178.204 176.600 0.026 0.000 0.991 105 E CA 0.972 57.397 56.400 0.043 0.000 0.810 105 E CB 0.338 30.057 29.700 0.031 0.000 0.742 105 E HN 0.253 nan 8.360 nan 0.000 0.466 106 K N 0.539 120.938 120.400 -0.001 0.000 2.283 106 K HA -0.068 4.252 4.320 0.000 0.000 0.202 106 K C 1.694 178.307 176.600 0.020 0.000 1.048 106 K CA 0.886 57.179 56.287 0.010 0.000 0.948 106 K CB -0.135 32.368 32.500 0.005 0.000 0.742 106 K HN 0.183 nan 8.250 nan 0.000 0.458 107 K N -0.248 120.152 120.400 0.000 0.000 2.404 107 K HA 0.280 4.601 4.320 0.000 0.000 0.194 107 K C 1.865 178.481 176.600 0.026 0.000 1.023 107 K CA 0.141 56.436 56.287 0.014 0.000 1.094 107 K CB 0.037 32.507 32.500 -0.052 0.000 0.841 107 K HN 0.192 nan 8.250 nan 0.000 0.523 108 M N 0.173 119.789 119.600 0.026 0.000 2.213 108 M HA -0.134 4.347 4.480 0.000 0.000 0.263 108 M C 2.298 178.655 176.300 0.095 0.000 1.062 108 M CA 1.386 56.724 55.300 0.064 0.000 1.105 108 M CB -0.291 32.366 32.600 0.094 0.000 1.385 108 M HN 0.198 nan 8.290 nan 0.000 0.417 109 A N 0.792 123.656 122.820 0.073 0.000 1.978 109 A HA -0.153 4.167 4.320 0.000 0.000 0.220 109 A C 1.715 179.332 177.584 0.055 0.000 1.170 109 A CA 1.633 53.703 52.037 0.055 0.000 0.636 109 A CB -0.646 18.376 19.000 0.037 0.000 0.810 109 A HN 0.495 nan 8.150 nan 0.000 0.448 110 N N -1.491 117.270 118.700 0.101 0.000 2.461 110 N HA 0.089 4.829 4.740 0.000 0.000 0.188 110 N C -0.864 174.594 175.510 -0.086 0.000 1.134 110 N CA 0.552 53.628 53.050 0.044 0.000 0.878 110 N CB 0.080 38.642 38.487 0.125 0.000 0.972 110 N HN 0.409 nan 8.380 nan 0.000 0.456 111 F N 0.827 120.762 119.950 -0.024 0.000 2.794 111 F HA 0.289 4.816 4.527 0.001 0.000 0.353 111 F C 1.075 176.890 175.800 0.026 0.000 1.371 111 F CA -0.698 57.297 58.000 -0.008 0.000 1.173 111 F CB 0.901 39.837 39.000 -0.106 0.000 1.693 111 F HN -0.282 nan 8.300 nan 0.000 0.606 112 Q N -0.018 119.841 119.800 0.099 0.000 2.248 112 Q HA -0.147 4.193 4.340 0.000 0.000 0.208 112 Q C 1.052 177.105 176.000 0.088 0.000 0.984 112 Q CA 1.194 57.041 55.803 0.073 0.000 0.875 112 Q CB -0.029 28.723 28.738 0.023 0.000 0.910 112 Q HN 0.466 nan 8.270 nan 0.000 0.433 113 N N -0.088 118.687 118.700 0.126 0.000 2.461 113 N HA -0.013 4.727 4.740 0.000 0.000 0.188 113 N C -0.291 175.314 175.510 0.158 0.000 1.134 113 N CA 0.001 53.122 53.050 0.119 0.000 0.878 113 N CB -0.090 38.471 38.487 0.123 0.000 0.972 113 N HN 0.120 nan 8.380 nan 0.000 0.456 114 F N 2.279 122.255 119.950 0.042 0.000 2.445 114 F HA 0.244 4.771 4.527 0.000 0.000 0.359 114 F C -0.030 175.712 175.800 -0.096 0.000 1.101 114 F CA -0.620 57.365 58.000 -0.025 0.000 1.177 114 F CB 0.624 39.537 39.000 -0.146 0.000 1.110 114 F HN -0.345 nan 8.300 nan 0.000 0.522 115 K N 8.061 127.926 120.400 -0.891 0.000 2.449 115 K HA 0.348 4.668 4.320 0.000 0.000 0.257 115 K C -2.603 173.342 176.600 -1.093 0.000 0.989 115 K CA -1.903 53.929 56.287 -0.758 0.000 0.916 115 K CB 1.105 33.382 32.500 -0.373 0.000 1.136 115 K HN 0.406 nan 8.250 nan 0.000 0.439 116 P HA 0.117 nan 4.420 nan 0.000 0.268 116 P C 0.721 177.729 177.300 -0.487 0.000 1.204 116 P CA -0.028 62.492 63.100 -0.967 0.000 0.768 116 P CB 0.644 31.729 31.700 -1.026 0.000 0.842 117 R N 0.922 121.225 120.500 -0.329 0.000 2.275 117 R HA 0.152 4.493 4.340 0.000 0.000 0.199 117 R C 1.124 177.341 176.300 -0.138 0.000 0.989 117 R CA 1.140 57.119 56.100 -0.202 0.000 1.016 117 R CB -0.930 29.269 30.300 -0.169 0.000 0.918 117 R HN 0.725 nan 8.270 nan 0.000 0.473 118 S N -0.077 115.592 115.700 -0.053 0.000 2.568 118 S HA 0.660 5.130 4.470 0.000 0.000 0.293 118 S C -1.204 173.555 174.600 0.265 0.000 1.089 118 S CA -0.977 57.281 58.200 0.097 0.000 0.945 118 S CB 1.819 65.104 63.200 0.143 0.000 1.077 118 S HN 0.353 nan 8.310 nan 0.000 0.485 119 N N 1.170 120.034 118.700 0.273 0.000 2.269 119 N HA 0.391 5.132 4.740 0.000 0.000 0.304 119 N C -1.079 174.569 175.510 0.230 0.000 1.072 119 N CA -0.670 52.532 53.050 0.253 0.000 0.802 119 N CB 2.117 40.675 38.487 0.119 0.000 1.348 119 N HN 0.683 nan 8.380 nan 0.000 0.484 120 R N 0.873 121.442 120.500 0.115 0.000 2.368 120 R HA 0.267 4.607 4.340 0.000 0.000 0.302 120 R C -0.734 175.493 176.300 -0.122 0.000 1.002 120 R CA -0.276 55.703 56.100 -0.203 0.000 0.929 120 R CB 0.929 31.055 30.300 -0.290 0.000 1.073 120 R HN 0.673 nan 8.270 nan 0.000 0.464 121 E N 2.481 122.585 120.200 -0.160 0.000 2.272 121 E HA 0.170 4.520 4.350 0.000 0.000 0.269 121 E C -1.302 175.240 176.600 -0.096 0.000 0.877 121 E CA -0.741 55.610 56.400 -0.082 0.000 0.755 121 E CB 1.447 31.130 29.700 -0.029 0.000 1.192 121 E HN 0.434 nan 8.360 nan 0.000 0.422 122 E N 4.789 124.952 120.200 -0.062 0.000 2.174 122 E HA 0.357 4.708 4.350 0.000 0.000 0.282 122 E C -0.171 176.424 176.600 -0.007 0.000 0.992 122 E CA -0.216 56.159 56.400 -0.042 0.000 0.803 122 E CB 1.336 31.011 29.700 -0.042 0.000 1.090 122 E HN 0.596 nan 8.360 nan 0.000 0.396 123 M N -0.075 119.543 119.600 0.031 0.000 2.755 123 M HA 0.551 5.031 4.480 0.000 0.000 0.273 123 M C -0.741 175.632 176.300 0.121 0.000 1.278 123 M CA -1.207 54.115 55.300 0.037 0.000 0.819 123 M CB 1.815 34.413 32.600 -0.004 0.000 1.694 123 M HN -0.165 nan 8.290 nan 0.000 0.460 124 K N 0.515 120.959 120.400 0.073 0.000 2.168 124 K HA 0.276 4.596 4.320 0.000 0.000 0.258 124 K C 0.314 176.971 176.600 0.095 0.000 1.010 124 K CA -0.212 56.175 56.287 0.166 0.000 0.929 124 K CB 0.725 33.310 32.500 0.142 0.000 0.998 124 K HN 0.741 nan 8.250 nan 0.000 0.479 125 F N 1.898 121.848 119.950 0.001 0.000 2.102 125 F HA -0.250 4.277 4.527 0.000 0.000 0.298 125 F C 2.521 178.297 175.800 -0.041 0.000 1.105 125 F CA 2.295 60.171 58.000 -0.206 0.000 1.239 125 F CB -0.313 38.448 39.000 -0.398 0.000 0.991 125 F HN 0.842 nan 8.300 nan 0.000 0.474 126 H N -1.255 117.888 119.070 0.122 0.000 2.456 126 H HA -0.088 4.468 4.556 0.000 0.000 0.296 126 H C 1.736 177.045 175.328 -0.031 0.000 1.079 126 H CA 1.872 57.945 56.048 0.041 0.000 1.322 126 H CB -0.813 28.982 29.762 0.054 0.000 1.388 126 H HN 0.436 nan 8.280 nan 0.000 0.538 127 E N -0.218 119.579 120.200 -0.671 0.000 2.107 127 E HA -0.100 4.250 4.350 0.000 0.000 0.191 127 E C 1.622 178.092 176.600 -0.216 0.000 0.982 127 E CA 0.868 56.989 56.400 -0.465 0.000 0.809 127 E CB -0.206 29.259 29.700 -0.391 0.000 0.756 127 E HN 0.514 nan 8.360 nan 0.000 0.459 128 F N 1.727 121.457 119.950 -0.367 0.000 2.102 128 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 128 F C 2.001 177.603 175.800 -0.330 0.000 1.105 128 F CA 1.070 58.849 58.000 -0.367 0.000 1.239 128 F CB -0.467 38.187 39.000 -0.578 0.000 0.991 128 F HN -0.228 nan 8.300 nan 0.000 0.474 129 V N 0.802 120.341 119.914 -0.626 0.000 2.295 129 V HA -0.300 3.821 4.120 0.000 0.000 0.246 129 V C 2.338 178.221 176.094 -0.352 0.000 1.049 129 V CA 2.356 64.311 62.300 -0.575 0.000 1.024 129 V CB -0.872 30.789 31.823 -0.271 0.000 0.648 129 V HN 0.340 nan 8.190 nan 0.000 0.447 130 E N -0.164 119.908 120.200 -0.213 0.000 2.058 130 E HA -0.241 4.109 4.350 0.000 0.000 0.194 130 E C 2.379 178.893 176.600 -0.144 0.000 0.997 130 E CA 1.294 57.619 56.400 -0.125 0.000 0.801 130 E CB -0.197 29.466 29.700 -0.060 0.000 0.746 130 E HN 0.446 nan 8.360 nan 0.000 0.450 131 K N 0.523 120.821 120.400 -0.170 0.000 2.063 131 K HA -0.156 4.165 4.320 0.000 0.000 0.208 131 K C 2.213 178.717 176.600 -0.161 0.000 1.048 131 K CA 0.976 57.187 56.287 -0.128 0.000 0.928 131 K CB -0.211 32.240 32.500 -0.082 0.000 0.713 131 K HN 0.165 nan 8.250 nan 0.000 0.442 132 L N 0.712 121.753 121.223 -0.302 0.000 2.046 132 L HA -0.278 4.063 4.340 0.000 0.000 0.208 132 L C 3.101 179.869 176.870 -0.169 0.000 1.077 132 L CA 1.910 56.581 54.840 -0.282 0.000 0.747 132 L CB -0.906 40.865 42.059 -0.479 0.000 0.896 132 L HN 0.347 nan 8.230 nan 0.000 0.432 133 Q N -0.271 119.432 119.800 -0.163 0.000 2.050 133 Q HA -0.307 4.033 4.340 0.000 0.000 0.202 133 Q C 1.897 177.858 176.000 -0.064 0.000 0.980 133 Q CA 2.076 57.820 55.803 -0.098 0.000 0.840 133 Q CB -0.939 27.748 28.738 -0.084 0.000 0.898 133 Q HN 0.490 nan 8.270 nan 0.000 0.424 134 D N -0.073 120.290 120.400 -0.061 0.000 2.144 134 D HA -0.067 4.573 4.640 0.000 0.000 0.199 134 D C 1.780 178.064 176.300 -0.026 0.000 0.984 134 D CA 1.068 55.046 54.000 -0.036 0.000 0.834 134 D CB -0.186 40.596 40.800 -0.031 0.000 0.955 134 D HN 0.605 nan 8.370 nan 0.000 0.465 135 I N 0.459 121.010 120.570 -0.031 0.000 2.179 135 I HA -0.301 3.870 4.170 0.000 0.000 0.242 135 I C 3.007 179.117 176.117 -0.011 0.000 1.088 135 I CA 1.650 62.942 61.300 -0.013 0.000 1.357 135 I CB -0.713 37.282 38.000 -0.008 0.000 1.051 135 I HN 0.096 nan 8.210 nan 0.000 0.409 136 Q N 0.582 120.368 119.800 -0.022 0.000 2.014 136 Q HA -0.345 3.995 4.340 0.000 0.000 0.207 136 Q C 2.337 178.331 176.000 -0.009 0.000 0.993 136 Q CA 3.002 58.796 55.803 -0.015 0.000 0.850 136 Q CB -1.696 27.026 28.738 -0.025 0.000 0.916 136 Q HN 0.654 nan 8.270 nan 0.000 0.417 137 Q N 1.012 120.803 119.800 -0.014 0.000 2.096 137 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 137 Q C 2.023 178.020 176.000 -0.004 0.000 0.982 137 Q CA 2.083 57.880 55.803 -0.009 0.000 0.850 137 Q CB -0.660 28.071 28.738 -0.012 0.000 0.901 137 Q HN 0.940 nan 8.270 nan 0.000 0.422 138 R N -0.821 119.677 120.500 -0.004 0.000 2.320 138 R HA 0.335 4.675 4.340 0.000 0.000 0.211 138 R C 1.403 177.705 176.300 0.004 0.000 0.931 138 R CA 0.602 56.702 56.100 0.000 0.000 1.071 138 R CB -0.534 29.766 30.300 0.000 0.000 1.025 138 R HN 0.674 nan 8.270 nan 0.000 0.495 139 G N 0.795 109.598 108.800 0.005 0.000 2.296 139 G HA2 -0.313 3.647 3.960 0.000 0.000 0.282 139 G HA3 -0.313 3.647 3.960 0.000 0.000 0.282 139 G C 0.431 175.340 174.900 0.014 0.000 1.014 139 G CA 0.280 45.386 45.100 0.010 0.000 0.812 139 G HN 0.705 nan 8.290 nan 0.000 0.508 140 G N -1.255 107.554 108.800 0.014 0.000 2.614 140 G HA2 0.438 4.398 3.960 0.000 0.000 0.239 140 G HA3 0.438 4.398 3.960 0.000 0.000 0.239 140 G C 0.669 175.586 174.900 0.029 0.000 1.240 140 G CA -0.013 45.099 45.100 0.020 0.000 0.842 140 G HN 0.196 nan 8.290 nan 0.000 0.584 141 E N -0.384 119.837 120.200 0.034 0.000 2.472 141 E HA 0.029 4.379 4.350 0.000 0.000 0.196 141 E C 1.011 177.647 176.600 0.060 0.000 1.033 141 E CA -0.103 56.325 56.400 0.046 0.000 0.886 141 E CB 0.220 29.945 29.700 0.042 0.000 0.944 141 E HN 0.732 nan 8.360 nan 0.000 0.492 142 E N 1.260 121.495 120.200 0.057 0.000 2.436 142 E HA 0.007 4.357 4.350 0.000 0.000 0.262 142 E C -0.327 176.344 176.600 0.117 0.000 1.063 142 E CA 0.342 56.788 56.400 0.077 0.000 0.944 142 E CB 0.584 30.325 29.700 0.067 0.000 0.950 142 E HN -0.085 nan 8.360 nan 0.000 0.444 143 R N 2.982 123.590 120.500 0.180 0.000 2.686 143 R HA 0.502 4.843 4.340 0.000 0.000 0.286 143 R C -0.875 175.677 176.300 0.420 0.000 0.969 143 R CA -0.734 55.538 56.100 0.287 0.000 0.898 143 R CB 1.320 31.853 30.300 0.389 0.000 1.183 143 R HN 0.429 nan 8.270 nan 0.000 0.456 144 L N 2.009 123.437 121.223 0.341 0.000 2.333 144 L HA 0.555 4.896 4.340 0.000 0.000 0.269 144 L C -1.281 175.710 176.870 0.202 0.000 1.010 144 L CA -1.087 53.968 54.840 0.358 0.000 0.818 144 L CB 1.517 43.780 42.059 0.340 0.000 1.306 144 L HN 0.493 nan 8.230 nan 0.000 0.430 145 Y N 2.794 123.074 120.300 -0.033 0.000 2.315 145 Y HA 0.393 4.943 4.550 0.000 0.000 0.324 145 Y C -0.962 174.879 175.900 -0.098 0.000 1.062 145 Y CA -1.118 56.831 58.100 -0.251 0.000 1.159 145 Y CB 1.774 39.710 38.460 -0.873 0.000 1.145 145 Y HN 0.405 nan 8.280 nan 0.000 0.442 146 L N 6.169 127.442 121.223 0.084 0.000 2.319 146 L HA 0.472 4.812 4.340 0.000 0.000 0.280 146 L C -0.934 175.933 176.870 -0.005 0.000 1.099 146 L CA 0.163 54.891 54.840 -0.187 0.000 0.828 146 L CB 0.453 42.062 42.059 -0.751 0.000 1.150 146 L HN 0.679 nan 8.230 nan 0.000 0.442 147 Q N 5.253 125.063 119.800 0.017 0.000 2.444 147 Q HA 0.346 4.686 4.340 0.000 0.000 0.251 147 Q C -1.541 174.505 176.000 0.077 0.000 0.939 147 Q CA -0.554 55.268 55.803 0.031 0.000 0.740 147 Q CB 2.014 30.756 28.738 0.007 0.000 1.308 147 Q HN 0.502 nan 8.270 nan 0.000 0.461 148 Q N 1.093 120.947 119.800 0.090 0.000 2.271 148 Q HA 0.331 4.671 4.340 0.000 0.000 0.268 148 Q C -1.215 174.812 176.000 0.044 0.000 1.021 148 Q CA -0.206 55.636 55.803 0.065 0.000 0.802 148 Q CB 2.242 31.061 28.738 0.135 0.000 1.282 148 Q HN 0.415 nan 8.270 nan 0.000 0.431 149 T N 4.268 118.824 114.554 0.004 0.000 2.888 149 T HA 0.251 4.601 4.350 0.000 0.000 0.301 149 T C 0.058 174.724 174.700 -0.056 0.000 1.001 149 T CA -0.007 62.094 62.100 0.002 0.000 1.147 149 T CB 0.012 68.883 68.868 0.006 0.000 0.931 149 T HN 0.499 nan 8.240 nan 0.000 0.541 150 L N 5.308 126.511 121.223 -0.033 0.000 2.462 150 L HA 0.239 4.579 4.340 0.000 0.000 0.272 150 L C 0.752 177.520 176.870 -0.171 0.000 1.166 150 L CA -0.236 54.547 54.840 -0.094 0.000 0.880 150 L CB 0.010 42.027 42.059 -0.069 0.000 1.142 150 L HN 0.795 nan 8.230 nan 0.000 0.473 151 N N -0.014 118.562 118.700 -0.207 0.000 3.343 151 N HA 0.233 4.973 4.740 0.000 0.000 0.330 151 N C -0.123 175.264 175.510 -0.204 0.000 1.560 151 N CA -0.835 52.096 53.050 -0.198 0.000 0.752 151 N CB 0.385 38.770 38.487 -0.168 0.000 1.863 151 N HN 0.261 nan 8.380 nan 0.000 0.636 152 D N -1.077 119.226 120.400 -0.162 0.000 2.384 152 D HA -0.096 4.544 4.640 0.000 0.000 0.222 152 D C 0.998 177.226 176.300 -0.121 0.000 0.976 152 D CA 1.572 55.491 54.000 -0.136 0.000 0.915 152 D CB -0.680 40.059 40.800 -0.101 0.000 0.896 152 D HN 0.778 nan 8.370 nan 0.000 0.523 153 T N -1.932 112.544 114.554 -0.130 0.000 3.107 153 T HA 0.103 4.454 4.350 0.000 0.000 0.249 153 T C 1.111 175.754 174.700 -0.095 0.000 1.096 153 T CA -0.223 61.815 62.100 -0.104 0.000 1.012 153 T CB -0.525 68.278 68.868 -0.108 0.000 0.977 153 T HN 0.048 nan 8.240 nan 0.000 0.527 154 V N 0.238 120.080 119.914 -0.119 0.000 2.999 154 V HA 0.682 4.803 4.120 0.000 0.000 0.307 154 V C 1.020 177.053 176.094 -0.101 0.000 1.084 154 V CA -0.818 61.416 62.300 -0.110 0.000 1.155 154 V CB -0.064 31.674 31.823 -0.141 0.000 0.975 154 V HN 0.368 nan 8.190 nan 0.000 0.490 155 G N 2.034 110.768 108.800 -0.110 0.000 2.616 155 G HA2 0.480 4.440 3.960 0.000 0.000 0.268 155 G HA3 0.480 4.440 3.960 0.000 0.000 0.268 155 G C 0.948 175.802 174.900 -0.077 0.000 1.213 155 G CA -0.176 44.865 45.100 -0.097 0.000 0.926 155 G HN 1.396 nan 8.290 nan 0.000 0.523 156 R N -0.643 119.823 120.500 -0.057 0.000 2.083 156 R HA -0.106 4.234 4.340 0.000 0.000 0.237 156 R C 2.589 178.890 176.300 0.002 0.000 1.137 156 R CA 2.381 58.467 56.100 -0.023 0.000 0.951 156 R CB -1.360 28.930 30.300 -0.017 0.000 0.851 156 R HN 0.458 nan 8.270 nan 0.000 0.434 157 K N 0.199 120.587 120.400 -0.021 0.000 2.097 157 K HA 0.045 4.366 4.320 0.000 0.000 0.206 157 K C 2.314 178.982 176.600 0.113 0.000 1.049 157 K CA 1.295 57.606 56.287 0.039 0.000 0.933 157 K CB -0.436 32.042 32.500 -0.037 0.000 0.717 157 K HN 0.507 nan 8.250 nan 0.000 0.442 158 I N 0.430 121.014 120.570 0.024 0.000 2.315 158 I HA -0.129 4.041 4.170 0.000 0.000 0.248 158 I C 2.287 178.490 176.117 0.145 0.000 1.117 158 I CA 1.133 62.489 61.300 0.094 0.000 1.404 158 I CB -1.214 36.727 38.000 -0.097 0.000 1.071 158 I HN 0.003 nan 8.210 nan 0.000 0.419 159 V N 0.623 120.574 119.914 0.062 0.000 2.343 159 V HA -0.289 3.832 4.120 0.000 0.000 0.247 159 V C 2.708 178.888 176.094 0.145 0.000 1.051 159 V CA 1.458 63.804 62.300 0.076 0.000 1.036 159 V CB -0.456 31.381 31.823 0.023 0.000 0.654 159 V HN 0.302 nan 8.190 nan 0.000 0.451 160 M N -0.507 119.170 119.600 0.129 0.000 2.086 160 M HA -0.161 4.319 4.480 0.000 0.000 0.261 160 M C 2.039 178.434 176.300 0.158 0.000 1.067 160 M CA 1.749 57.131 55.300 0.136 0.000 1.116 160 M CB -1.371 31.305 32.600 0.126 0.000 1.348 160 M HN 0.368 nan 8.290 nan 0.000 0.407 161 D N -0.105 120.425 120.400 0.217 0.000 2.104 161 D HA -0.176 4.464 4.640 0.000 0.000 0.194 161 D C 1.810 178.069 176.300 -0.069 0.000 0.994 161 D CA 1.128 55.258 54.000 0.217 0.000 0.830 161 D CB -0.588 40.524 40.800 0.519 0.000 0.959 161 D HN 0.298 nan 8.370 nan 0.000 0.452 162 F N 1.170 120.928 119.950 -0.321 0.000 2.126 162 F HA -0.119 4.408 4.527 0.000 0.000 0.299 162 F C 2.149 177.767 175.800 -0.304 0.000 1.096 162 F CA 1.096 58.608 58.000 -0.813 0.000 1.255 162 F CB -0.210 38.623 39.000 -0.278 0.000 0.997 162 F HN -0.108 nan 8.300 nan 0.000 0.479 163 L N -0.420 120.875 121.223 0.120 0.000 2.275 163 L HA -0.090 4.250 4.340 0.000 0.000 0.215 163 L C 2.426 179.446 176.870 0.251 0.000 1.119 163 L CA 1.029 56.007 54.840 0.229 0.000 0.790 163 L CB -1.154 41.013 42.059 0.180 0.000 0.919 163 L HN 0.311 nan 8.230 nan 0.000 0.443 164 G N -0.980 107.898 108.800 0.130 0.000 2.920 164 G HA2 -0.037 3.923 3.960 0.000 0.000 0.208 164 G HA3 -0.037 3.923 3.960 0.000 0.000 0.208 164 G C 0.459 175.478 174.900 0.199 0.000 1.159 164 G CA -0.375 44.825 45.100 0.167 0.000 0.784 164 G HN -0.015 nan 8.290 nan 0.000 0.535 165 F N 0.463 120.324 119.950 -0.147 0.000 2.490 165 F HA 0.219 4.745 4.527 -0.001 0.000 0.336 165 F C 0.903 176.346 175.800 -0.596 0.000 1.178 165 F CA -1.703 56.004 58.000 -0.488 0.000 1.301 165 F CB 0.380 38.863 39.000 -0.862 0.000 1.175 165 F HN -0.029 nan 8.300 nan 0.000 0.593 166 N N 1.815 120.313 118.700 -0.337 0.000 3.050 166 N HA -0.028 4.712 4.740 0.000 0.000 0.289 166 N C 0.698 176.096 175.510 -0.187 0.000 1.209 166 N CA -0.002 52.922 53.050 -0.210 0.000 1.154 166 N CB -0.396 37.982 38.487 -0.183 0.000 1.444 166 N HN 0.491 nan 8.380 nan 0.000 0.529 167 W N 1.017 122.382 121.300 0.107 0.000 2.402 167 W HA -0.102 4.558 4.660 0.001 0.000 0.286 167 W C 2.127 178.680 176.519 0.057 0.000 1.221 167 W CA 0.160 57.562 57.345 0.095 0.000 1.257 167 W CB -0.195 29.312 29.460 0.079 0.000 1.120 167 W HN 0.424 nan 8.180 nan 0.000 0.551 168 N N -0.186 118.652 118.700 0.231 0.000 2.043 168 N HA -0.276 4.464 4.740 0.000 0.000 0.193 168 N C 1.457 177.012 175.510 0.075 0.000 1.037 168 N CA 2.113 55.243 53.050 0.133 0.000 0.851 168 N CB -0.786 37.761 38.487 0.100 0.000 1.027 168 N HN 0.246 nan 8.380 nan 0.000 0.422 169 W N 0.627 121.864 121.300 -0.106 0.000 2.379 169 W HA 0.089 4.751 4.660 0.002 0.000 0.307 169 W C 2.134 178.515 176.519 -0.229 0.000 1.200 169 W CA 0.974 58.208 57.345 -0.186 0.000 1.297 169 W CB -0.483 28.825 29.460 -0.253 0.000 1.140 169 W HN 0.137 nan 8.180 nan 0.000 0.507 170 I N 1.110 121.588 120.570 -0.153 0.000 2.439 170 I HA -0.298 3.872 4.170 0.000 0.000 0.251 170 I C 1.722 177.681 176.117 -0.263 0.000 1.139 170 I CA 1.318 62.366 61.300 -0.420 0.000 1.438 170 I CB -0.391 37.528 38.000 -0.135 0.000 1.085 170 I HN -0.015 nan 8.210 nan 0.000 0.427 171 N N 1.220 119.902 118.700 -0.031 0.000 2.166 171 N HA -0.184 4.556 4.740 0.000 0.000 0.186 171 N C 1.676 177.082 175.510 -0.174 0.000 1.019 171 N CA 1.178 54.231 53.050 0.006 0.000 0.856 171 N CB -0.205 38.343 38.487 0.102 0.000 0.993 171 N HN 0.354 nan 8.380 nan 0.000 0.426 172 K N 0.566 120.804 120.400 -0.270 0.000 2.057 172 K HA -0.067 4.253 4.320 0.000 0.000 0.207 172 K C 1.936 178.243 176.600 -0.488 0.000 1.049 172 K CA 0.852 56.940 56.287 -0.331 0.000 0.931 172 K CB 0.048 32.358 32.500 -0.316 0.000 0.714 172 K HN 0.171 nan 8.250 nan 0.000 0.440 173 Q N 0.798 120.160 119.800 -0.730 0.000 2.030 173 Q HA -0.249 4.092 4.340 0.000 0.000 0.204 173 Q C 2.153 177.638 176.000 -0.858 0.000 0.986 173 Q CA 1.534 56.826 55.803 -0.852 0.000 0.843 173 Q CB -0.391 27.715 28.738 -1.055 0.000 0.904 173 Q HN 0.437 nan 8.270 nan 0.000 0.420 174 Q N -0.260 119.125 119.800 -0.691 0.000 2.096 174 Q HA -0.190 4.150 4.340 0.000 0.000 0.208 174 Q C 1.939 177.706 176.000 -0.389 0.000 0.993 174 Q CA 1.982 57.470 55.803 -0.525 0.000 0.862 174 Q CB -0.423 28.206 28.738 -0.180 0.000 0.915 174 Q HN 0.445 nan 8.270 nan 0.000 0.416 175 G N 0.593 109.218 108.800 -0.291 0.000 2.414 175 G HA2 -0.239 3.722 3.960 0.000 0.000 0.215 175 G HA3 -0.239 3.722 3.960 0.000 0.000 0.215 175 G C 1.310 176.056 174.900 -0.256 0.000 1.188 175 G CA 0.860 45.837 45.100 -0.206 0.000 0.783 175 G HN 0.315 nan 8.290 nan 0.000 0.537 176 K N -0.035 120.164 120.400 -0.336 0.000 2.103 176 K HA -0.057 4.263 4.320 0.000 0.000 0.207 176 K C 2.404 178.795 176.600 -0.349 0.000 1.048 176 K CA 0.892 56.990 56.287 -0.315 0.000 0.930 176 K CB -0.048 32.244 32.500 -0.347 0.000 0.716 176 K HN 0.066 nan 8.250 nan 0.000 0.444 177 R N -0.461 119.699 120.500 -0.567 0.000 2.310 177 R HA 0.067 4.407 4.340 0.000 0.000 0.202 177 R C 1.079 177.201 176.300 -0.297 0.000 0.933 177 R CA 0.709 56.462 56.100 -0.579 0.000 1.054 177 R CB -0.094 29.438 30.300 -1.279 0.000 0.985 177 R HN 0.443 nan 8.270 nan 0.000 0.489 178 G N 0.888 109.564 108.800 -0.207 0.000 2.179 178 G HA2 -0.222 3.738 3.960 0.000 0.000 0.257 178 G HA3 -0.222 3.738 3.960 0.000 0.000 0.257 178 G C -0.218 174.786 174.900 0.175 0.000 1.010 178 G CA 0.111 45.207 45.100 -0.006 0.000 0.736 178 G HN 0.160 nan 8.290 nan 0.000 0.513 179 W N 0.170 121.459 121.300 -0.017 0.000 2.079 179 W HA 0.549 5.209 4.660 -0.000 0.000 0.354 179 W C 1.263 177.833 176.519 0.084 0.000 1.302 179 W CA -0.153 57.210 57.345 0.030 0.000 1.281 179 W CB -0.209 29.248 29.460 -0.006 0.000 1.165 179 W HN 0.362 nan 8.180 nan 0.000 0.603 180 G N 0.396 109.412 108.800 0.360 0.000 2.494 180 G HA2 0.352 4.312 3.960 0.000 0.000 0.270 180 G HA3 0.352 4.312 3.960 0.000 0.000 0.270 180 G C -0.384 174.725 174.900 0.349 0.000 1.423 180 G CA -0.697 44.560 45.100 0.261 0.000 1.055 180 G HN 0.512 nan 8.290 nan 0.000 0.536 181 Q N -1.100 118.847 119.800 0.245 0.000 2.417 181 Q HA 0.308 4.648 4.340 0.000 0.000 0.241 181 Q C 0.042 176.160 176.000 0.196 0.000 1.008 181 Q CA -0.664 55.282 55.803 0.239 0.000 0.901 181 Q CB 1.104 29.918 28.738 0.127 0.000 1.259 181 Q HN 0.416 nan 8.270 nan 0.000 0.489 182 L N 3.591 124.852 121.223 0.063 0.000 2.534 182 L HA -0.009 4.331 4.340 0.000 0.000 0.271 182 L C 0.719 177.545 176.870 -0.073 0.000 1.178 182 L CA 0.610 55.259 54.840 -0.318 0.000 0.907 182 L CB 0.650 42.605 42.059 -0.172 0.000 1.164 182 L HN 1.148 nan 8.230 nan 0.000 0.482 183 T N -0.318 114.210 114.554 -0.044 0.000 3.031 183 T HA 0.125 4.475 4.350 0.000 0.000 0.254 183 T C 0.601 175.331 174.700 0.049 0.000 1.060 183 T CA 0.427 62.535 62.100 0.014 0.000 1.135 183 T CB 0.123 68.993 68.868 0.003 0.000 0.896 183 T HN 0.707 nan 8.240 nan 0.000 0.472 184 S N -0.033 115.723 115.700 0.095 0.000 2.645 184 S HA 0.462 4.933 4.470 0.000 0.000 0.268 184 S C -2.391 172.272 174.600 0.106 0.000 1.110 184 S CA -1.296 56.974 58.200 0.118 0.000 0.823 184 S CB 0.584 63.876 63.200 0.153 0.000 1.091 184 S HN 0.328 nan 8.310 nan 0.000 0.466 185 N N 0.255 118.988 118.700 0.055 0.000 2.448 185 N HA 0.599 5.339 4.740 0.000 0.000 0.279 185 N C -1.590 173.911 175.510 -0.015 0.000 1.025 185 N CA -0.481 52.534 53.050 -0.057 0.000 0.898 185 N CB 1.664 40.134 38.487 -0.028 0.000 1.303 185 N HN 0.599 nan 8.380 nan 0.000 0.495 186 L N 2.810 123.980 121.223 -0.087 0.000 2.276 186 L HA 0.506 4.846 4.340 0.000 0.000 0.286 186 L C -1.115 175.741 176.870 -0.022 0.000 1.061 186 L CA -0.736 54.081 54.840 -0.039 0.000 0.807 186 L CB 0.777 42.771 42.059 -0.107 0.000 1.177 186 L HN 0.476 nan 8.230 nan 0.000 0.429 187 L N 6.349 127.610 121.223 0.064 0.000 2.276 187 L HA 0.539 4.879 4.340 0.000 0.000 0.286 187 L C -1.292 175.639 176.870 0.102 0.000 1.061 187 L CA 0.118 55.032 54.840 0.123 0.000 0.807 187 L CB 0.789 42.969 42.059 0.202 0.000 1.177 187 L HN 0.545 nan 8.230 nan 0.000 0.429 188 L N 6.956 128.241 121.223 0.104 0.000 2.325 188 L HA 0.563 4.903 4.340 0.000 0.000 0.281 188 L C -0.625 176.398 176.870 0.256 0.000 1.004 188 L CA -0.049 54.892 54.840 0.167 0.000 0.823 188 L CB 1.544 43.705 42.059 0.169 0.000 1.236 188 L HN 0.498 nan 8.230 nan 0.000 0.415 189 I N 2.531 123.269 120.570 0.280 0.000 2.439 189 I HA 0.660 4.830 4.170 0.000 0.000 0.285 189 I C 0.278 176.503 176.117 0.181 0.000 1.021 189 I CA -0.335 61.101 61.300 0.227 0.000 1.091 189 I CB 1.861 39.996 38.000 0.224 0.000 1.242 189 I HN 0.680 nan 8.210 nan 0.000 0.439 190 G N 5.716 114.485 108.800 -0.051 0.000 2.569 190 G HA2 0.765 4.726 3.960 0.000 0.000 0.300 190 G HA3 0.765 4.726 3.960 0.000 0.000 0.300 190 G C -0.859 173.926 174.900 -0.191 0.000 1.269 190 G CA -0.803 44.017 45.100 -0.465 0.000 0.959 190 G HN 0.376 nan 8.290 nan 0.000 0.478 191 M N 0.878 120.362 119.600 -0.193 0.000 2.291 191 M HA 0.249 4.729 4.480 0.000 0.000 0.324 191 M C 0.659 176.928 176.300 -0.051 0.000 1.148 191 M CA -0.502 54.763 55.300 -0.058 0.000 1.104 191 M CB 1.289 33.893 32.600 0.006 0.000 1.483 191 M HN 0.713 nan 8.290 nan 0.000 0.467 192 E N 0.601 120.803 120.200 0.003 0.000 2.452 192 E HA 0.202 4.552 4.350 0.000 0.000 0.261 192 E C 0.772 177.400 176.600 0.046 0.000 0.987 192 E CA 0.387 56.804 56.400 0.028 0.000 0.926 192 E CB 0.060 29.786 29.700 0.043 0.000 0.934 192 E HN 0.905 nan 8.360 nan 0.000 0.452 193 G N 2.962 111.797 108.800 0.058 0.000 2.217 193 G HA2 -0.280 3.680 3.960 0.000 0.000 0.246 193 G HA3 -0.280 3.680 3.960 0.000 0.000 0.246 193 G C -0.017 174.971 174.900 0.148 0.000 0.990 193 G CA 0.074 45.224 45.100 0.084 0.000 0.627 193 G HN 0.594 nan 8.290 nan 0.000 0.522 194 N N 0.195 118.961 118.700 0.110 0.000 2.454 194 N HA 0.450 5.190 4.740 0.000 0.000 0.254 194 N C -0.002 175.640 175.510 0.220 0.000 1.228 194 N CA 0.429 53.579 53.050 0.168 0.000 0.900 194 N CB 1.463 39.824 38.487 -0.210 0.000 1.089 194 N HN 0.308 nan 8.380 nan 0.000 0.449 195 V N 1.176 121.312 119.914 0.371 0.000 2.638 195 V HA 0.349 4.469 4.120 0.000 0.000 0.306 195 V C -0.108 176.163 176.094 0.295 0.000 1.052 195 V CA -0.763 61.703 62.300 0.276 0.000 0.885 195 V CB 2.152 34.163 31.823 0.312 0.000 0.999 195 V HN 0.579 nan 8.190 nan 0.000 0.424 196 T N 6.966 121.621 114.554 0.169 0.000 2.753 196 T HA 0.404 4.754 4.350 0.000 0.000 0.297 196 T C -2.571 172.133 174.700 0.006 0.000 0.981 196 T CA -1.107 61.082 62.100 0.149 0.000 0.956 196 T CB 1.402 70.374 68.868 0.175 0.000 0.936 196 T HN 0.406 nan 8.240 nan 0.000 0.463 197 P HA 0.226 nan 4.420 nan 0.000 0.270 197 P C -0.407 176.923 177.300 0.051 0.000 1.223 197 P CA -0.533 62.536 63.100 -0.051 0.000 0.785 197 P CB 0.370 32.066 31.700 -0.006 0.000 0.923 198 A N 2.709 125.480 122.820 -0.081 0.000 2.567 198 A HA 0.276 4.596 4.320 0.000 0.000 0.240 198 A C 0.505 178.283 177.584 0.324 0.000 1.053 198 A CA 0.761 52.858 52.037 0.101 0.000 0.755 198 A CB -0.846 18.143 19.000 -0.019 0.000 0.978 198 A HN 0.825 nan 8.150 nan 0.000 0.507 199 H N -0.198 118.960 119.070 0.148 0.000 2.932 199 H HA 0.567 5.123 4.556 0.000 0.000 0.307 199 H C -1.565 173.569 175.328 -0.323 0.000 1.391 199 H CA -0.566 55.462 56.048 -0.034 0.000 1.130 199 H CB 0.661 30.295 29.762 -0.214 0.000 1.836 199 H HN 0.827 nan 8.280 nan 0.000 0.522 200 Y N -0.107 119.828 120.300 -0.609 0.000 2.524 200 Y HA 0.670 5.220 4.550 0.000 0.000 0.344 200 Y C -1.243 174.514 175.900 -0.239 0.000 1.012 200 Y CA -1.008 56.751 58.100 -0.568 0.000 1.068 200 Y CB 1.800 39.774 38.460 -0.810 0.000 1.249 200 Y HN 0.473 nan 8.280 nan 0.000 0.468 201 D N 1.667 122.072 120.400 0.009 0.000 2.340 201 D HA 0.184 4.824 4.640 0.000 0.000 0.240 201 D C -0.619 175.525 176.300 -0.260 0.000 1.001 201 D CA -0.563 53.356 54.000 -0.136 0.000 0.888 201 D CB 2.120 42.926 40.800 0.010 0.000 1.310 201 D HN 0.819 nan 8.370 nan 0.000 0.474 202 E N 0.480 120.447 120.200 -0.388 0.000 2.311 202 E HA 0.071 4.421 4.350 0.000 0.000 0.198 202 E C -0.100 176.262 176.600 -0.397 0.000 1.115 202 E CA 0.083 56.186 56.400 -0.495 0.000 1.140 202 E CB 0.553 30.038 29.700 -0.359 0.000 1.204 202 E HN 0.240 nan 8.360 nan 0.000 0.446 203 Q N 0.419 120.007 119.800 -0.354 0.000 2.451 203 Q HA 0.268 4.608 4.340 0.000 0.000 0.281 203 Q C -0.522 175.375 176.000 -0.171 0.000 1.099 203 Q CA -0.959 54.683 55.803 -0.269 0.000 0.806 203 Q CB 2.000 30.542 28.738 -0.326 0.000 1.419 203 Q HN 0.063 nan 8.270 nan 0.000 0.427 204 Q N 1.511 121.150 119.800 -0.269 0.000 2.340 204 Q HA 0.282 4.623 4.340 0.000 0.000 0.249 204 Q C -0.645 175.317 176.000 -0.063 0.000 0.957 204 Q CA 0.087 55.642 55.803 -0.412 0.000 0.882 204 Q CB 0.745 28.673 28.738 -1.350 0.000 1.235 204 Q HN 0.402 nan 8.270 nan 0.000 0.439 205 N N 1.732 120.393 118.700 -0.065 0.000 2.430 205 N HA 0.290 5.031 4.740 0.000 0.000 0.290 205 N C -1.968 173.560 175.510 0.031 0.000 1.063 205 N CA -0.386 52.709 53.050 0.075 0.000 0.883 205 N CB 0.726 39.239 38.487 0.043 0.000 1.465 205 N HN 0.238 nan 8.380 nan 0.000 0.493 206 F N 3.229 123.406 119.950 0.379 0.000 2.385 206 F HA 0.410 4.938 4.527 0.001 0.000 0.360 206 F C -0.085 175.885 175.800 0.283 0.000 1.122 206 F CA -0.779 57.415 58.000 0.322 0.000 1.090 206 F CB 0.588 39.727 39.000 0.232 0.000 1.150 206 F HN 0.349 nan 8.300 nan 0.000 0.472 207 F N 4.006 124.087 119.950 0.218 0.000 2.313 207 F HA 0.678 5.205 4.527 0.001 0.000 0.369 207 F C -0.195 175.644 175.800 0.065 0.000 1.109 207 F CA -0.714 57.331 58.000 0.075 0.000 1.132 207 F CB 0.392 39.378 39.000 -0.023 0.000 1.291 207 F HN 0.486 nan 8.300 nan 0.000 0.496 208 A N 5.883 128.602 122.820 -0.168 0.000 2.280 208 A HA 0.425 4.745 4.320 0.000 0.000 0.320 208 A C -0.468 176.912 177.584 -0.340 0.000 1.366 208 A CA -0.622 51.292 52.037 -0.205 0.000 0.938 208 A CB 0.474 19.386 19.000 -0.147 0.000 1.157 208 A HN 0.719 nan 8.150 nan 0.000 0.536 209 Q N 2.048 121.680 119.800 -0.280 0.000 2.314 209 Q HA 0.544 4.884 4.340 0.000 0.000 0.258 209 Q C -0.004 175.853 176.000 -0.240 0.000 0.954 209 Q CA 0.399 56.043 55.803 -0.265 0.000 0.890 209 Q CB 0.716 29.357 28.738 -0.160 0.000 1.210 209 Q HN 0.694 nan 8.270 nan 0.000 0.410 210 I N 1.413 121.857 120.570 -0.211 0.000 3.739 210 I HA 0.252 4.422 4.170 0.000 0.000 0.272 210 I C 0.220 176.249 176.117 -0.147 0.000 1.167 210 I CA -0.071 61.113 61.300 -0.193 0.000 1.386 210 I CB 0.496 38.404 38.000 -0.152 0.000 1.490 210 I HN 0.422 nan 8.210 nan 0.000 0.452 211 K N 0.883 121.222 120.400 -0.101 0.000 2.427 211 K HA 0.517 4.837 4.320 0.000 0.000 0.252 211 K C -0.329 176.208 176.600 -0.105 0.000 0.931 211 K CA 0.177 56.418 56.287 -0.077 0.000 0.793 211 K CB 1.903 34.413 32.500 0.018 0.000 1.211 211 K HN 0.243 nan 8.250 nan 0.000 0.426 212 G N 1.946 110.653 108.800 -0.154 0.000 2.750 212 G HA2 -0.278 3.682 3.960 0.000 0.000 0.228 212 G HA3 -0.278 3.682 3.960 0.000 0.000 0.228 212 G C -1.588 173.092 174.900 -0.366 0.000 1.367 212 G CA -0.426 44.610 45.100 -0.106 0.000 0.871 212 G HN 0.495 nan 8.290 nan 0.000 0.560 213 Y N 0.178 120.498 120.300 0.035 0.000 2.462 213 Y HA 0.702 5.251 4.550 -0.001 0.000 0.346 213 Y C 0.649 176.542 175.900 -0.012 0.000 0.976 213 Y CA -0.705 57.394 58.100 -0.001 0.000 1.044 213 Y CB 2.432 40.861 38.460 -0.050 0.000 1.230 213 Y HN 0.537 nan 8.280 nan 0.000 0.455 214 K N 2.519 122.998 120.400 0.132 0.000 2.397 214 K HA 0.434 4.754 4.320 0.000 0.000 0.253 214 K C -0.888 175.762 176.600 0.082 0.000 0.932 214 K CA -1.059 55.307 56.287 0.131 0.000 0.795 214 K CB 2.544 35.182 32.500 0.229 0.000 1.159 214 K HN 0.558 nan 8.250 nan 0.000 0.424 215 R N 2.782 123.319 120.500 0.062 0.000 2.254 215 R HA 0.324 4.664 4.340 0.000 0.000 0.318 215 R C -1.254 175.132 176.300 0.144 0.000 1.031 215 R CA -0.307 55.824 56.100 0.051 0.000 0.905 215 R CB 0.507 30.838 30.300 0.052 0.000 1.050 215 R HN 0.675 nan 8.270 nan 0.000 0.456 216 C N 6.626 125.995 119.300 0.115 0.000 2.340 216 C HA 0.522 4.982 4.460 0.000 0.000 0.323 216 C C -0.071 174.997 174.990 0.131 0.000 1.260 216 C CA -0.805 58.276 59.018 0.105 0.000 1.464 216 C CB 0.298 28.030 27.740 -0.013 0.000 2.156 216 C HN 0.734 nan 8.230 nan 0.000 0.476 217 I N 4.299 124.986 120.570 0.195 0.000 2.382 217 I HA 0.426 4.596 4.170 0.000 0.000 0.286 217 I C -0.776 175.314 176.117 -0.044 0.000 1.002 217 I CA -0.296 61.049 61.300 0.074 0.000 1.135 217 I CB 1.080 39.163 38.000 0.140 0.000 1.288 217 I HN 0.334 nan 8.210 nan 0.000 0.448 218 L N 6.854 127.992 121.223 -0.141 0.000 2.334 218 L HA 0.603 4.944 4.340 0.000 0.000 0.273 218 L C -0.860 175.881 176.870 -0.215 0.000 1.013 218 L CA -0.198 54.657 54.840 0.026 0.000 0.816 218 L CB 1.381 43.595 42.059 0.258 0.000 1.278 218 L HN 0.265 nan 8.230 nan 0.000 0.431 219 F N 1.926 122.132 119.950 0.426 0.000 2.556 219 F HA 0.597 5.124 4.527 0.001 0.000 0.314 219 F C -2.158 173.645 175.800 0.004 0.000 1.106 219 F CA -2.326 55.809 58.000 0.224 0.000 0.911 219 F CB 1.378 40.380 39.000 0.004 0.000 1.190 219 F HN 0.284 nan 8.300 nan 0.000 0.448 220 P HA 0.118 nan 4.420 nan 0.000 0.270 220 P C -2.181 174.872 177.300 -0.413 0.000 1.223 220 P CA -1.250 61.177 63.100 -1.122 0.000 0.785 220 P CB 0.336 31.585 31.700 -0.751 0.000 0.923 221 P HA -0.180 nan 4.420 nan 0.000 0.221 221 P C 0.790 178.081 177.300 -0.015 0.000 1.145 221 P CA 1.493 64.508 63.100 -0.141 0.000 0.795 221 P CB -0.313 31.274 31.700 -0.190 0.000 0.775 222 D N -1.027 119.319 120.400 -0.089 0.000 2.363 222 D HA -0.126 4.514 4.640 0.000 0.000 0.226 222 D C 1.235 177.525 176.300 -0.017 0.000 1.020 222 D CA 0.614 54.590 54.000 -0.042 0.000 0.892 222 D CB -0.849 39.919 40.800 -0.053 0.000 0.900 222 D HN 0.231 nan 8.370 nan 0.000 0.531 223 Q N -0.931 118.862 119.800 -0.013 0.000 2.246 223 Q HA 0.112 4.452 4.340 0.000 0.000 0.202 223 Q C 0.787 176.700 176.000 -0.144 0.000 0.883 223 Q CA -0.503 55.235 55.803 -0.108 0.000 0.952 223 Q CB -0.140 28.496 28.738 -0.170 0.000 1.078 223 Q HN 0.234 nan 8.270 nan 0.000 0.493 224 F N 2.365 122.273 119.950 -0.070 0.000 2.085 224 F HA -0.309 4.218 4.527 0.000 0.000 0.299 224 F C 1.843 177.494 175.800 -0.248 0.000 1.096 224 F CA 1.831 59.821 58.000 -0.016 0.000 1.227 224 F CB 0.244 39.255 39.000 0.017 0.000 0.983 224 F HN 0.126 nan 8.300 nan 0.000 0.482 225 E N -1.077 119.124 120.200 0.001 0.000 2.333 225 E HA -0.199 4.151 4.350 0.000 0.000 0.198 225 E C 2.052 178.317 176.600 -0.559 0.000 1.007 225 E CA 1.145 57.415 56.400 -0.217 0.000 0.845 225 E CB -0.406 29.245 29.700 -0.082 0.000 0.766 225 E HN 0.470 nan 8.360 nan 0.000 0.507 226 C N -0.288 118.733 119.300 -0.465 0.000 2.799 226 C HA 0.207 4.667 4.460 0.000 0.000 0.267 226 C C 2.068 176.852 174.990 -0.344 0.000 1.257 226 C CA -0.178 58.625 59.018 -0.358 0.000 1.702 226 C CB -0.388 27.167 27.740 -0.308 0.000 1.934 226 C HN 0.314 nan 8.230 nan 0.000 0.594 227 L N -1.822 118.989 121.223 -0.687 0.000 2.701 227 L HA 0.245 4.585 4.340 0.000 0.000 0.238 227 L C -0.163 176.379 176.870 -0.546 0.000 1.106 227 L CA -0.025 54.384 54.840 -0.718 0.000 0.898 227 L CB 0.031 41.170 42.059 -1.533 0.000 1.188 227 L HN 0.232 nan 8.230 nan 0.000 0.508 228 Y N -0.150 119.832 120.300 -0.531 0.000 2.988 228 Y HA -0.176 4.374 4.550 0.000 0.000 0.193 228 Y C -2.015 173.654 175.900 -0.385 0.000 1.388 228 Y CA -1.069 56.773 58.100 -0.429 0.000 0.904 228 Y CB -1.923 36.255 38.460 -0.469 0.000 1.297 228 Y HN 0.176 nan 8.280 nan 0.000 0.432 229 P HA -0.026 nan 4.420 nan 0.000 0.269 229 P C 0.194 177.499 177.300 0.010 0.000 1.209 229 P CA 0.120 63.274 63.100 0.090 0.000 0.776 229 P CB 0.686 32.536 31.700 0.249 0.000 0.876 230 Y N 1.698 121.974 120.300 -0.041 0.000 2.546 230 Y HA 0.042 4.592 4.550 0.000 0.000 0.351 230 Y C -1.116 174.764 175.900 -0.032 0.000 1.266 230 Y CA -0.907 57.113 58.100 -0.133 0.000 1.487 230 Y CB -1.458 36.809 38.460 -0.321 0.000 1.365 230 Y HN 0.357 nan 8.280 nan 0.000 0.642 231 P HA -0.079 nan 4.420 nan 0.000 0.266 231 P C 0.624 178.007 177.300 0.139 0.000 1.193 231 P CA 0.232 63.444 63.100 0.187 0.000 0.770 231 P CB 0.546 32.407 31.700 0.267 0.000 0.836 232 V N 2.030 122.003 119.914 0.098 0.000 2.392 232 V HA -0.265 3.855 4.120 0.000 0.000 0.249 232 V C 1.574 177.591 176.094 -0.129 0.000 1.059 232 V CA 2.065 64.336 62.300 -0.048 0.000 1.051 232 V CB -1.417 30.317 31.823 -0.149 0.000 0.658 232 V HN 0.664 nan 8.190 nan 0.000 0.455 233 H N -2.683 116.460 119.070 0.122 0.000 2.551 233 H HA 0.092 4.648 4.556 0.000 0.000 0.266 233 H C 1.219 176.542 175.328 -0.009 0.000 0.977 233 H CA 0.120 56.253 56.048 0.142 0.000 1.163 233 H CB -0.060 29.871 29.762 0.282 0.000 1.381 233 H HN 0.421 nan 8.280 nan 0.000 0.581 234 H N 1.258 120.120 119.070 -0.346 0.000 2.707 234 H HA -0.016 4.540 4.556 0.000 0.000 0.359 234 H C -1.684 173.273 175.328 -0.618 0.000 1.113 234 H CA -1.795 53.644 56.048 -1.014 0.000 1.422 234 H CB 1.462 30.685 29.762 -0.898 0.000 1.443 234 H HN 0.057 nan 8.280 nan 0.000 0.591 235 P HA -0.120 nan 4.420 nan 0.000 0.218 235 P C 0.689 177.700 177.300 -0.481 0.000 1.146 235 P CA 1.257 63.970 63.100 -0.644 0.000 0.813 235 P CB 0.158 31.316 31.700 -0.903 0.000 0.778 236 C N -0.933 118.100 119.300 -0.445 0.000 2.435 236 C HA 0.202 4.662 4.460 0.000 0.000 0.326 236 C C 0.824 175.683 174.990 -0.217 0.000 1.328 236 C CA -1.060 57.677 59.018 -0.468 0.000 1.741 236 C CB -2.407 24.682 27.740 -1.084 0.000 1.998 236 C HN 0.230 nan 8.230 nan 0.000 0.585 237 D N 1.017 121.341 120.400 -0.126 0.000 2.648 237 D HA -0.069 4.571 4.640 0.000 0.000 0.229 237 D C 1.126 177.351 176.300 -0.125 0.000 1.119 237 D CA 1.202 55.162 54.000 -0.065 0.000 0.850 237 D CB 0.390 41.136 40.800 -0.091 0.000 1.169 237 D HN 0.504 nan 8.370 nan 0.000 0.489 238 R N -0.009 120.384 120.500 -0.179 0.000 3.785 238 R HA -0.177 4.163 4.340 0.000 0.000 0.476 238 R C -0.174 175.975 176.300 -0.252 0.000 0.905 238 R CA 0.946 56.709 56.100 -0.562 0.000 1.412 238 R CB -1.240 28.560 30.300 -0.832 0.000 2.077 238 R HN 0.576 nan 8.270 nan 0.000 0.504 239 Q N 0.827 120.664 119.800 0.061 0.000 2.214 239 Q HA 0.409 4.750 4.340 0.000 0.000 0.251 239 Q C 0.048 176.293 176.000 0.408 0.000 0.936 239 Q CA -0.307 55.647 55.803 0.252 0.000 0.894 239 Q CB 1.758 30.608 28.738 0.185 0.000 1.252 239 Q HN 0.030 nan 8.270 nan 0.000 0.448 240 S N 0.691 116.617 115.700 0.376 0.000 2.549 240 S HA 0.021 4.491 4.470 0.000 0.000 0.279 240 S C 0.788 175.326 174.600 -0.103 0.000 1.321 240 S CA -0.078 58.171 58.200 0.082 0.000 1.054 240 S CB 0.477 63.638 63.200 -0.065 0.000 0.899 240 S HN 0.494 nan 8.310 nan 0.000 0.497 241 Q N 2.270 121.779 119.800 -0.485 0.000 2.435 241 Q HA 0.083 4.423 4.340 0.000 0.000 0.207 241 Q C 0.002 175.609 176.000 -0.656 0.000 0.956 241 Q CA 0.281 55.637 55.803 -0.745 0.000 0.917 241 Q CB 0.152 28.327 28.738 -0.938 0.000 0.997 241 Q HN 0.535 nan 8.270 nan 0.000 0.497 242 V N 2.255 121.739 119.914 -0.718 0.000 2.488 242 V HA -0.001 4.119 4.120 0.000 0.000 0.277 242 V C 0.032 175.992 176.094 -0.224 0.000 1.046 242 V CA -0.470 61.411 62.300 -0.697 0.000 0.986 242 V CB 1.073 32.313 31.823 -0.971 0.000 0.989 242 V HN 0.101 nan 8.190 nan 0.000 0.475 243 D N 4.030 124.356 120.400 -0.123 0.000 2.374 243 D HA 0.129 4.769 4.640 0.000 0.000 0.240 243 D C 0.689 177.063 176.300 0.123 0.000 1.229 243 D CA -0.244 53.782 54.000 0.043 0.000 0.895 243 D CB 0.526 41.353 40.800 0.044 0.000 1.046 243 D HN 0.342 nan 8.370 nan 0.000 0.498 244 F N 1.771 121.697 119.950 -0.040 0.000 2.307 244 F HA -0.122 4.406 4.527 0.000 0.000 0.301 244 F C 1.883 177.859 175.800 0.292 0.000 1.076 244 F CA 0.769 58.824 58.000 0.092 0.000 1.383 244 F CB -0.086 38.972 39.000 0.098 0.000 1.055 244 F HN 0.412 nan 8.300 nan 0.000 0.526 245 D N -1.165 119.502 120.400 0.445 0.000 2.289 245 D HA -0.057 4.584 4.640 0.000 0.000 0.207 245 D C 0.495 176.910 176.300 0.192 0.000 0.966 245 D CA 0.820 55.034 54.000 0.355 0.000 0.868 245 D CB -0.113 40.892 40.800 0.342 0.000 0.943 245 D HN 0.155 nan 8.370 nan 0.000 0.514 246 N N 0.309 119.079 118.700 0.116 0.000 2.732 246 N HA 0.151 4.892 4.740 0.000 0.000 0.235 246 N C -2.934 172.529 175.510 -0.078 0.000 1.466 246 N CA -1.293 51.773 53.050 0.026 0.000 0.751 246 N CB 1.057 39.562 38.487 0.031 0.000 1.317 246 N HN -0.254 nan 8.380 nan 0.000 0.525 247 P HA 0.154 nan 4.420 nan 0.000 0.276 247 P C -0.695 176.288 177.300 -0.528 0.000 1.243 247 P CA -0.003 62.853 63.100 -0.406 0.000 0.768 247 P CB 0.667 32.062 31.700 -0.508 0.000 0.856 248 D N 2.783 123.016 120.400 -0.277 0.000 2.468 248 D HA 0.044 4.684 4.640 0.000 0.000 0.218 248 D C 0.279 176.441 176.300 -0.229 0.000 1.155 248 D CA -0.381 53.470 54.000 -0.248 0.000 0.924 248 D CB 0.114 40.788 40.800 -0.210 0.000 1.029 248 D HN 0.216 nan 8.370 nan 0.000 0.515 249 Y N 1.743 122.038 120.300 -0.007 0.000 2.497 249 Y HA -0.063 4.488 4.550 0.000 0.000 0.292 249 Y C 2.056 177.907 175.900 -0.082 0.000 1.137 249 Y CA 0.582 58.684 58.100 0.004 0.000 1.285 249 Y CB -0.052 38.432 38.460 0.041 0.000 0.991 249 Y HN 0.467 nan 8.280 nan 0.000 0.556 250 E N -0.092 120.092 120.200 -0.026 0.000 2.072 250 E HA -0.145 4.205 4.350 0.000 0.000 0.190 250 E C 2.116 178.571 176.600 -0.241 0.000 0.982 250 E CA 0.888 57.230 56.400 -0.097 0.000 0.803 250 E CB -0.119 29.520 29.700 -0.101 0.000 0.755 250 E HN 0.461 nan 8.360 nan 0.000 0.453 251 R N -0.236 119.965 120.500 -0.499 0.000 2.127 251 R HA 0.035 4.376 4.340 0.000 0.000 0.217 251 R C 0.225 175.929 176.300 -0.993 0.000 1.074 251 R CA 0.588 56.165 56.100 -0.873 0.000 0.991 251 R CB 0.296 29.709 30.300 -1.477 0.000 0.895 251 R HN 0.052 nan 8.270 nan 0.000 0.450 252 F N 0.582 120.283 119.950 -0.415 0.000 2.542 252 F HA 0.327 4.855 4.527 0.001 0.000 0.323 252 F C -1.793 173.947 175.800 -0.099 0.000 1.411 252 F CA -2.975 54.566 58.000 -0.764 0.000 1.124 252 F CB 1.141 39.637 39.000 -0.840 0.000 1.331 252 F HN -0.166 nan 8.300 nan 0.000 0.560 253 P HA -0.179 nan 4.420 nan 0.000 0.216 253 P C 0.682 178.150 177.300 0.280 0.000 1.150 253 P CA 1.598 64.832 63.100 0.222 0.000 0.837 253 P CB 0.277 32.055 31.700 0.130 0.000 0.786 254 N N -1.358 117.574 118.700 0.386 0.000 2.571 254 N HA -0.061 4.680 4.740 0.000 0.000 0.189 254 N C 1.210 176.853 175.510 0.221 0.000 1.154 254 N CA -0.003 53.192 53.050 0.243 0.000 0.907 254 N CB -0.789 37.784 38.487 0.144 0.000 0.977 254 N HN 0.024 nan 8.380 nan 0.000 0.449 255 F N 1.632 121.737 119.950 0.258 0.000 2.408 255 F HA -0.076 4.451 4.527 0.000 0.000 0.300 255 F C 1.847 177.705 175.800 0.097 0.000 1.090 255 F CA 1.117 59.186 58.000 0.114 0.000 1.427 255 F CB 0.018 39.095 39.000 0.128 0.000 1.070 255 F HN 0.101 nan 8.300 nan 0.000 0.549 256 Q N -0.549 119.289 119.800 0.063 0.000 2.436 256 Q HA -0.109 4.231 4.340 0.000 0.000 0.209 256 Q C 0.860 176.760 176.000 -0.167 0.000 0.965 256 Q CA 1.246 56.966 55.803 -0.138 0.000 0.910 256 Q CB -0.205 28.387 28.738 -0.244 0.000 0.980 256 Q HN 0.543 nan 8.270 nan 0.000 0.491 257 N N -0.950 117.653 118.700 -0.162 0.000 2.205 257 N HA 0.080 4.820 4.740 0.000 0.000 0.201 257 N C -0.502 174.880 175.510 -0.213 0.000 1.128 257 N CA -0.213 52.747 53.050 -0.150 0.000 0.867 257 N CB 1.227 39.655 38.487 -0.099 0.000 0.996 257 N HN -0.082 nan 8.380 nan 0.000 0.503 258 V N 1.466 121.153 119.914 -0.378 0.000 2.715 258 V HA 0.198 4.318 4.120 0.000 0.000 0.299 258 V C -0.403 175.537 176.094 -0.255 0.000 1.054 258 V CA 0.124 62.146 62.300 -0.464 0.000 1.077 258 V CB 1.002 32.239 31.823 -0.976 0.000 0.972 258 V HN -0.145 nan 8.190 nan 0.000 0.484 259 V N 6.296 126.149 119.914 -0.103 0.000 2.569 259 V HA 0.666 4.786 4.120 0.000 0.000 0.301 259 V C 0.443 176.549 176.094 0.020 0.000 1.044 259 V CA -0.010 62.276 62.300 -0.023 0.000 0.874 259 V CB 1.415 33.191 31.823 -0.078 0.000 1.002 259 V HN 1.030 nan 8.190 nan 0.000 0.424 260 G N 2.539 111.304 108.800 -0.058 0.000 2.488 260 G HA2 0.635 4.595 3.960 0.000 0.000 0.318 260 G HA3 0.635 4.595 3.960 0.000 0.000 0.318 260 G C -1.690 173.013 174.900 -0.329 0.000 1.188 260 G CA -0.447 44.408 45.100 -0.409 0.000 0.944 260 G HN 0.489 nan 8.290 nan 0.000 0.495 261 Y N -0.076 120.132 120.300 -0.154 0.000 2.341 261 Y HA 0.434 4.984 4.550 0.000 0.000 0.338 261 Y C 0.471 176.356 175.900 -0.025 0.000 0.965 261 Y CA -0.684 57.411 58.100 -0.009 0.000 1.108 261 Y CB 1.954 40.460 38.460 0.076 0.000 1.180 261 Y HN 0.742 nan 8.280 nan 0.000 0.458 262 E N 1.098 121.390 120.200 0.154 0.000 2.392 262 E HA 0.838 5.188 4.350 0.000 0.000 0.269 262 E C -1.436 175.237 176.600 0.122 0.000 0.924 262 E CA -0.951 55.522 56.400 0.121 0.000 0.784 262 E CB 2.841 32.616 29.700 0.125 0.000 1.292 262 E HN 0.477 nan 8.360 nan 0.000 0.447 263 T N 0.114 114.727 114.554 0.099 0.000 2.786 263 T HA 0.359 4.709 4.350 0.000 0.000 0.316 263 T C -1.961 172.769 174.700 0.050 0.000 1.503 263 T CA -0.563 61.595 62.100 0.097 0.000 1.019 263 T CB 1.700 70.628 68.868 0.101 0.000 1.415 263 T HN 0.331 nan 8.240 nan 0.000 0.496 264 V N 3.601 123.539 119.914 0.039 0.000 2.409 264 V HA 0.613 4.733 4.120 0.000 0.000 0.291 264 V C 0.214 176.374 176.094 0.110 0.000 1.020 264 V CA -0.642 61.620 62.300 -0.062 0.000 0.848 264 V CB 1.316 32.830 31.823 -0.514 0.000 0.990 264 V HN 0.799 nan 8.190 nan 0.000 0.430 265 V N 2.804 122.794 119.914 0.128 0.000 2.532 265 V HA 1.058 5.178 4.120 0.000 0.000 0.295 265 V C 0.422 176.578 176.094 0.104 0.000 1.041 265 V CA 0.011 62.399 62.300 0.147 0.000 0.926 265 V CB 1.228 33.142 31.823 0.151 0.000 0.992 265 V HN 0.848 nan 8.190 nan 0.000 0.457 266 G N 2.527 111.341 108.800 0.024 0.000 3.140 266 G HA2 0.733 4.693 3.960 0.000 0.000 0.271 266 G HA3 0.733 4.693 3.960 0.000 0.000 0.271 266 G C -3.204 171.539 174.900 -0.262 0.000 1.370 266 G CA -2.088 42.798 45.100 -0.356 0.000 1.014 266 G HN 0.639 nan 8.290 nan 0.000 0.541 267 P HA 0.176 nan 4.420 nan 0.000 0.260 267 P C 0.928 178.140 177.300 -0.147 0.000 1.172 267 P CA 1.977 64.949 63.100 -0.214 0.000 0.760 267 P CB 0.796 32.387 31.700 -0.181 0.000 0.773 268 G N 2.313 111.014 108.800 -0.165 0.000 2.258 268 G HA2 -0.178 3.782 3.960 0.000 0.000 0.233 268 G HA3 -0.178 3.782 3.960 0.000 0.000 0.233 268 G C -0.067 174.741 174.900 -0.154 0.000 1.006 268 G CA -0.329 44.680 45.100 -0.153 0.000 0.620 268 G HN 0.493 nan 8.290 nan 0.000 0.511 269 D N 0.309 120.640 120.400 -0.115 0.000 2.304 269 D HA 0.564 5.204 4.640 0.000 0.000 0.247 269 D C 0.133 176.383 176.300 -0.085 0.000 1.089 269 D CA 0.066 54.020 54.000 -0.076 0.000 0.910 269 D CB 2.028 42.827 40.800 -0.001 0.000 1.199 269 D HN 0.218 nan 8.370 nan 0.000 0.426 270 V N 2.486 122.364 119.914 -0.061 0.000 2.483 270 V HA 0.242 4.362 4.120 0.000 0.000 0.297 270 V C -0.588 175.591 176.094 0.142 0.000 1.027 270 V CA -0.894 61.407 62.300 0.003 0.000 0.855 270 V CB 1.852 33.596 31.823 -0.131 0.000 0.995 270 V HN 0.301 nan 8.190 nan 0.000 0.424 271 L N 5.850 127.226 121.223 0.254 0.000 2.296 271 L HA 0.563 4.903 4.340 0.000 0.000 0.286 271 L C -0.873 176.171 176.870 0.290 0.000 1.023 271 L CA -0.333 54.642 54.840 0.227 0.000 0.812 271 L CB 1.120 43.275 42.059 0.160 0.000 1.223 271 L HN 0.659 nan 8.230 nan 0.000 0.421 272 Y N 6.524 126.897 120.300 0.121 0.000 2.486 272 Y HA 0.466 5.016 4.550 0.000 0.000 0.348 272 Y C -0.505 175.275 175.900 -0.200 0.000 1.000 272 Y CA -1.080 57.006 58.100 -0.023 0.000 1.253 272 Y CB 0.257 38.725 38.460 0.014 0.000 1.140 272 Y HN 0.531 nan 8.280 nan 0.000 0.526 273 I N 10.428 130.661 120.570 -0.562 0.000 2.307 273 I HA 0.269 4.439 4.170 0.000 0.000 0.287 273 I C -2.269 173.312 176.117 -0.893 0.000 1.054 273 I CA -2.139 58.742 61.300 -0.697 0.000 1.218 273 I CB 0.830 38.503 38.000 -0.545 0.000 1.398 273 I HN 0.472 nan 8.210 nan 0.000 0.475 274 P HA 0.050 nan 4.420 nan 0.000 0.271 274 P C -0.074 177.078 177.300 -0.246 0.000 1.218 274 P CA -0.446 62.110 63.100 -0.907 0.000 0.780 274 P CB 0.664 31.773 31.700 -0.985 0.000 0.901 275 M N 3.838 123.359 119.600 -0.131 0.000 2.248 275 M HA -0.101 4.379 4.480 0.000 0.000 0.343 275 M C -0.101 176.293 176.300 0.158 0.000 1.243 275 M CA 0.907 56.160 55.300 -0.078 0.000 1.025 275 M CB -0.614 31.898 32.600 -0.146 0.000 1.759 275 M HN 0.455 nan 8.290 nan 0.000 0.452 276 Y N 0.395 120.744 120.300 0.083 0.000 4.894 276 Y HA -0.272 4.279 4.550 0.000 0.000 0.270 276 Y C -0.649 175.214 175.900 -0.061 0.000 0.930 276 Y CA 1.120 59.200 58.100 -0.034 0.000 1.814 276 Y CB -2.042 36.363 38.460 -0.093 0.000 1.235 276 Y HN 0.725 nan 8.280 nan 0.000 0.480 277 W N 1.413 122.727 121.300 0.022 0.000 2.304 277 W HA 0.385 5.046 4.660 0.001 0.000 0.313 277 W C 0.232 176.847 176.519 0.159 0.000 1.323 277 W CA -0.486 56.910 57.345 0.085 0.000 1.223 277 W CB 0.072 29.544 29.460 0.020 0.000 1.237 277 W HN -0.009 nan 8.180 nan 0.000 0.535 278 W N 5.089 126.589 121.300 0.334 0.000 2.193 278 W HA 0.147 4.807 4.660 0.000 0.000 0.338 278 W C 0.768 177.482 176.519 0.325 0.000 1.310 278 W CA 0.453 57.962 57.345 0.273 0.000 1.243 278 W CB 0.173 29.831 29.460 0.330 0.000 1.165 278 W HN 0.254 nan 8.180 nan 0.000 0.566 279 H N 0.462 119.669 119.070 0.229 0.000 2.974 279 H HA 0.331 4.887 4.556 0.001 0.000 0.366 279 H C -1.876 173.525 175.328 0.122 0.000 1.155 279 H CA -1.027 55.093 56.048 0.120 0.000 1.186 279 H CB 1.307 31.023 29.762 -0.077 0.000 1.799 279 H HN 0.683 nan 8.280 nan 0.000 0.541 280 H N 2.966 122.150 119.070 0.191 0.000 2.547 280 H HA 0.637 5.193 4.556 0.000 0.000 0.342 280 H C -1.283 174.141 175.328 0.161 0.000 1.048 280 H CA -0.606 55.521 56.048 0.132 0.000 1.204 280 H CB 0.956 30.787 29.762 0.115 0.000 1.493 280 H HN 0.567 nan 8.280 nan 0.000 0.511 281 I N 5.450 125.962 120.570 -0.097 0.000 2.466 281 I HA 0.243 4.413 4.170 0.000 0.000 0.289 281 I C -1.049 175.085 176.117 0.028 0.000 1.026 281 I CA -0.627 60.706 61.300 0.055 0.000 1.078 281 I CB 1.882 39.947 38.000 0.109 0.000 1.249 281 I HN 0.710 nan 8.210 nan 0.000 0.429 282 E N 4.388 124.670 120.200 0.137 0.000 2.256 282 E HA 0.505 4.855 4.350 0.000 0.000 0.268 282 E C -1.404 175.282 176.600 0.143 0.000 0.877 282 E CA -0.840 55.656 56.400 0.160 0.000 0.757 282 E CB 1.933 31.789 29.700 0.260 0.000 1.183 282 E HN 0.332 nan 8.360 nan 0.000 0.418 283 S N 3.565 119.330 115.700 0.109 0.000 2.505 283 S HA 0.180 4.650 4.470 0.000 0.000 0.276 283 S C 0.599 175.245 174.600 0.077 0.000 1.274 283 S CA -0.668 57.579 58.200 0.077 0.000 1.053 283 S CB 0.162 63.368 63.200 0.011 0.000 0.919 283 S HN 0.386 nan 8.310 nan 0.000 0.490 284 L N 3.877 125.144 121.223 0.075 0.000 2.543 284 L HA 0.047 4.387 4.340 0.000 0.000 0.285 284 L C 0.374 177.281 176.870 0.062 0.000 1.236 284 L CA -0.060 54.813 54.840 0.055 0.000 0.871 284 L CB -0.194 41.887 42.059 0.037 0.000 1.121 284 L HN 0.506 nan 8.230 nan 0.000 0.501 285 L N 4.546 125.800 121.223 0.051 0.000 2.514 285 L HA -0.033 4.307 4.340 0.000 0.000 0.280 285 L C 1.107 178.009 176.870 0.052 0.000 1.223 285 L CA -0.001 54.866 54.840 0.043 0.000 0.864 285 L CB -0.149 41.925 42.059 0.026 0.000 1.118 285 L HN 0.741 nan 8.230 nan 0.000 0.494 286 N N 2.158 120.888 118.700 0.049 0.000 2.693 286 N HA -0.187 4.554 4.740 0.000 0.000 0.249 286 N C 0.841 176.392 175.510 0.068 0.000 1.119 286 N CA 0.983 54.064 53.050 0.051 0.000 0.717 286 N CB -1.004 37.510 38.487 0.045 0.000 1.071 286 N HN 1.002 nan 8.380 nan 0.000 0.555 287 G N -0.733 108.116 108.800 0.081 0.000 3.126 287 G HA2 0.469 4.430 3.960 0.000 0.000 0.224 287 G HA3 0.469 4.430 3.960 0.000 0.000 0.224 287 G C 0.949 175.917 174.900 0.114 0.000 1.142 287 G CA 0.912 46.082 45.100 0.116 0.000 0.759 287 G HN 0.770 nan 8.290 nan 0.000 0.550 288 G N 0.317 109.163 108.800 0.078 0.000 2.725 288 G HA2 -0.120 3.840 3.960 0.000 0.000 0.220 288 G HA3 -0.120 3.840 3.960 0.000 0.000 0.220 288 G C 0.264 175.197 174.900 0.056 0.000 1.357 288 G CA -0.331 44.807 45.100 0.064 0.000 0.866 288 G HN 1.160 nan 8.290 nan 0.000 0.548 289 I N -1.110 119.488 120.570 0.047 0.000 2.779 289 I HA 0.647 4.817 4.170 0.000 0.000 0.285 289 I C 0.824 176.971 176.117 0.050 0.000 1.134 289 I CA 0.194 61.519 61.300 0.042 0.000 1.398 289 I CB 1.115 39.148 38.000 0.055 0.000 1.404 289 I HN 1.026 nan 8.210 nan 0.000 0.587 290 T N 4.022 118.598 114.554 0.037 0.000 2.912 290 T HA 0.762 5.112 4.350 0.000 0.000 0.288 290 T C -0.461 174.282 174.700 0.071 0.000 1.030 290 T CA -0.764 61.359 62.100 0.039 0.000 1.020 290 T CB 1.868 70.754 68.868 0.029 0.000 1.056 290 T HN 0.575 nan 8.240 nan 0.000 0.480 291 I N 1.517 122.120 120.570 0.056 0.000 2.569 291 I HA 0.516 4.686 4.170 0.000 0.000 0.290 291 I C -0.559 175.558 176.117 -0.000 0.000 1.088 291 I CA -0.719 60.636 61.300 0.091 0.000 1.047 291 I CB 2.655 40.752 38.000 0.162 0.000 1.237 291 I HN 0.746 nan 8.210 nan 0.000 0.421 292 T N 4.548 119.091 114.554 -0.020 0.000 2.909 292 T HA 0.572 4.922 4.350 0.000 0.000 0.299 292 T C -0.882 173.735 174.700 -0.139 0.000 1.073 292 T CA -0.581 61.394 62.100 -0.208 0.000 0.999 292 T CB 2.668 71.270 68.868 -0.442 0.000 1.098 292 T HN 0.169 nan 8.240 nan 0.000 0.477 293 V N 3.859 123.654 119.914 -0.199 0.000 2.483 293 V HA 0.513 4.634 4.120 0.000 0.000 0.297 293 V C -0.320 175.675 176.094 -0.165 0.000 1.027 293 V CA -1.017 61.213 62.300 -0.116 0.000 0.855 293 V CB 1.663 33.474 31.823 -0.020 0.000 0.995 293 V HN 0.985 nan 8.190 nan 0.000 0.424 294 N N 3.378 121.950 118.700 -0.213 0.000 2.478 294 N HA 0.598 5.338 4.740 0.000 0.000 0.275 294 N C -1.346 174.094 175.510 -0.117 0.000 1.221 294 N CA -0.637 52.333 53.050 -0.134 0.000 0.979 294 N CB 1.175 39.425 38.487 -0.396 0.000 1.202 294 N HN 0.286 nan 8.380 nan 0.000 0.564 295 F N -0.571 119.361 119.950 -0.030 0.000 2.659 295 F HA 0.334 4.860 4.527 -0.000 0.000 0.342 295 F C -0.943 174.971 175.800 0.189 0.000 1.168 295 F CA -0.707 57.392 58.000 0.165 0.000 1.003 295 F CB 0.954 40.219 39.000 0.443 0.000 1.267 295 F HN 0.329 nan 8.300 nan 0.000 0.463 296 W N 4.230 125.613 121.300 0.139 0.000 2.391 296 W HA 0.455 5.116 4.660 0.002 0.000 0.311 296 W C -1.108 175.343 176.519 -0.113 0.000 1.087 296 W CA -1.342 56.032 57.345 0.048 0.000 1.209 296 W CB 1.141 30.595 29.460 -0.010 0.000 1.273 296 W HN 0.372 nan 8.180 nan 0.000 0.482 297 Y N 2.111 122.542 120.300 0.217 0.000 2.409 297 Y HA 0.276 4.826 4.550 -0.000 0.000 0.343 297 Y C 0.668 176.518 175.900 -0.082 0.000 0.973 297 Y CA -1.117 57.043 58.100 0.099 0.000 1.064 297 Y CB 1.712 40.252 38.460 0.134 0.000 1.207 297 Y HN 0.141 nan 8.280 nan 0.000 0.452 298 K N 1.390 121.862 120.400 0.120 0.000 2.436 298 K HA 0.237 4.558 4.320 0.000 0.000 0.275 298 K C 0.598 177.189 176.600 -0.015 0.000 0.999 298 K CA -0.024 56.274 56.287 0.018 0.000 0.980 298 K CB 0.452 32.982 32.500 0.050 0.000 0.919 298 K HN 0.927 nan 8.250 nan 0.000 0.484 299 G N 0.958 109.712 108.800 -0.077 0.000 2.634 299 G HA2 0.356 4.316 3.960 0.000 0.000 0.255 299 G HA3 0.356 4.316 3.960 0.000 0.000 0.255 299 G C -0.226 174.728 174.900 0.090 0.000 1.205 299 G CA -0.450 44.606 45.100 -0.073 0.000 0.884 299 G HN 0.719 nan 8.290 nan 0.000 0.549 300 A N 0.821 123.750 122.820 0.181 0.000 2.409 300 A HA 0.532 4.852 4.320 0.000 0.000 0.246 300 A C -1.260 176.401 177.584 0.128 0.000 1.099 300 A CA -0.545 51.607 52.037 0.192 0.000 0.789 300 A CB -0.371 18.759 19.000 0.215 0.000 1.053 300 A HN 0.640 nan 8.150 nan 0.000 0.503 301 P HA 0.239 nan 4.420 nan 0.000 0.274 301 P C -0.564 176.781 177.300 0.075 0.000 1.231 301 P CA -0.120 63.028 63.100 0.079 0.000 0.790 301 P CB 0.312 32.050 31.700 0.063 0.000 0.951 302 T N 3.473 118.063 114.554 0.061 0.000 2.779 302 T HA 0.294 4.645 4.350 0.000 0.000 0.296 302 T C -1.503 173.213 174.700 0.026 0.000 0.938 302 T CA -0.420 61.708 62.100 0.046 0.000 1.119 302 T CB -0.619 68.269 68.868 0.032 0.000 0.891 302 T HN 0.413 nan 8.240 nan 0.000 0.526 308 Y N 2.197 122.486 120.300 -0.018 0.000 2.354 308 Y HA 0.467 5.017 4.550 0.000 0.000 0.322 308 Y C -1.476 174.414 175.900 -0.016 0.000 1.253 308 Y CA -1.304 56.782 58.100 -0.024 0.000 1.272 308 Y CB 0.362 38.808 38.460 -0.023 0.000 1.255 308 Y HN 0.374 nan 8.280 nan 0.000 0.500 309 P HA 0.171 nan 4.420 nan 0.000 0.277 309 P C -1.116 176.193 177.300 0.014 0.000 1.240 309 P CA -0.487 62.694 63.100 0.136 0.000 0.798 309 P CB 0.993 32.738 31.700 0.075 0.000 0.979 310 L N 1.230 122.457 121.223 0.006 0.000 2.426 310 L HA 0.302 4.642 4.340 0.000 0.000 0.271 310 L C 1.287 178.077 176.870 -0.132 0.000 1.169 310 L CA 0.468 55.231 54.840 -0.129 0.000 0.836 310 L CB -0.675 41.314 42.059 -0.116 0.000 1.112 310 L HN 0.592 nan 8.230 nan 0.000 0.465 311 K N 2.654 122.931 120.400 -0.206 0.000 2.219 311 K HA 0.552 4.872 4.320 0.000 0.000 0.258 311 K C 1.268 177.709 176.600 -0.266 0.000 1.008 311 K CA 0.281 56.453 56.287 -0.193 0.000 0.928 311 K CB -0.248 32.146 32.500 -0.176 0.000 0.983 311 K HN 0.830 nan 8.250 nan 0.000 0.484 312 A N 0.835 123.563 122.820 -0.153 0.000 1.917 312 A HA -0.237 4.083 4.320 0.000 0.000 0.219 312 A C 2.040 179.453 177.584 -0.285 0.000 1.182 312 A CA 2.346 54.278 52.037 -0.174 0.000 0.633 312 A CB -0.942 17.996 19.000 -0.103 0.000 0.819 312 A HN 1.094 nan 8.150 nan 0.000 0.448 313 H N -1.006 117.876 119.070 -0.313 0.000 2.462 313 H HA -0.018 4.539 4.556 0.001 0.000 0.292 313 H C 1.676 176.631 175.328 -0.621 0.000 1.049 313 H CA 1.388 57.078 56.048 -0.597 0.000 1.334 313 H CB -0.480 28.908 29.762 -0.623 0.000 1.404 313 H HN 0.652 nan 8.280 nan 0.000 0.544 314 Q N 1.043 120.291 119.800 -0.920 0.000 2.123 314 Q HA -0.032 4.309 4.340 0.000 0.000 0.199 314 Q C 2.175 177.944 176.000 -0.385 0.000 0.966 314 Q CA 0.950 56.391 55.803 -0.603 0.000 0.845 314 Q CB 0.186 28.607 28.738 -0.528 0.000 0.907 314 Q HN 0.493 nan 8.270 nan 0.000 0.439 315 K N 0.066 120.249 120.400 -0.361 0.000 2.097 315 K HA -0.088 4.232 4.320 0.000 0.000 0.205 315 K C 2.066 178.456 176.600 -0.349 0.000 1.050 315 K CA 1.041 57.149 56.287 -0.299 0.000 0.938 315 K CB 0.026 32.362 32.500 -0.273 0.000 0.718 315 K HN 0.013 nan 8.250 nan 0.000 0.442 316 V N 1.525 121.188 119.914 -0.417 0.000 2.295 316 V HA -0.276 3.844 4.120 0.000 0.000 0.246 316 V C 2.383 178.348 176.094 -0.216 0.000 1.049 316 V CA 2.086 64.147 62.300 -0.398 0.000 1.024 316 V CB -0.747 30.840 31.823 -0.394 0.000 0.648 316 V HN 0.352 nan 8.190 nan 0.000 0.447 317 A N -0.088 122.590 122.820 -0.237 0.000 1.908 317 A HA -0.216 4.105 4.320 0.000 0.000 0.218 317 A C 2.198 179.743 177.584 -0.065 0.000 1.181 317 A CA 2.124 54.117 52.037 -0.073 0.000 0.627 317 A CB -0.595 18.355 19.000 -0.083 0.000 0.818 317 A HN 0.520 nan 8.150 nan 0.000 0.445 318 I N -0.930 119.566 120.570 -0.123 0.000 2.179 318 I HA -0.313 3.857 4.170 0.000 0.000 0.242 318 I C 2.756 178.827 176.117 -0.077 0.000 1.088 318 I CA 1.672 62.916 61.300 -0.094 0.000 1.357 318 I CB -0.322 37.608 38.000 -0.116 0.000 1.051 318 I HN 0.367 nan 8.210 nan 0.000 0.409 319 M N -0.237 119.292 119.600 -0.118 0.000 2.132 319 M HA -0.180 4.301 4.480 0.000 0.000 0.263 319 M C 2.466 178.766 176.300 -0.001 0.000 1.065 319 M CA 1.706 56.953 55.300 -0.087 0.000 1.122 319 M CB -0.432 32.056 32.600 -0.187 0.000 1.365 319 M HN 0.122 nan 8.290 nan 0.000 0.411 320 R N 0.186 120.702 120.500 0.025 0.000 2.083 320 R HA -0.119 4.221 4.340 0.000 0.000 0.237 320 R C 1.967 178.288 176.300 0.034 0.000 1.137 320 R CA 1.347 57.486 56.100 0.065 0.000 0.951 320 R CB -0.554 29.810 30.300 0.107 0.000 0.851 320 R HN 0.419 nan 8.270 nan 0.000 0.434 321 N N 0.678 119.391 118.700 0.022 0.000 2.120 321 N HA -0.118 4.622 4.740 0.000 0.000 0.188 321 N C 1.776 177.303 175.510 0.028 0.000 1.024 321 N CA 1.035 54.098 53.050 0.021 0.000 0.852 321 N CB -0.144 38.350 38.487 0.012 0.000 1.003 321 N HN 0.114 nan 8.380 nan 0.000 0.424 322 I N 1.916 122.498 120.570 0.020 0.000 2.208 322 I HA -0.199 3.972 4.170 0.000 0.000 0.245 322 I C 2.006 178.161 176.117 0.063 0.000 1.097 322 I CA 1.161 62.479 61.300 0.029 0.000 1.363 322 I CB -1.082 36.923 38.000 0.009 0.000 1.051 322 I HN 0.234 nan 8.210 nan 0.000 0.413 323 E N 0.650 120.894 120.200 0.074 0.000 2.077 323 E HA -0.220 4.130 4.350 0.000 0.000 0.193 323 E C 2.194 178.900 176.600 0.176 0.000 0.989 323 E CA 1.165 57.639 56.400 0.123 0.000 0.800 323 E CB -0.032 29.730 29.700 0.104 0.000 0.746 323 E HN 0.476 nan 8.360 nan 0.000 0.452 324 K N 0.238 120.691 120.400 0.088 0.000 2.026 324 K HA -0.101 4.219 4.320 0.000 0.000 0.208 324 K C 2.174 178.871 176.600 0.163 0.000 1.048 324 K CA 1.315 57.668 56.287 0.111 0.000 0.929 324 K CB -0.110 32.411 32.500 0.034 0.000 0.713 324 K HN 0.100 nan 8.250 nan 0.000 0.439 325 M N 0.353 120.015 119.600 0.103 0.000 2.159 325 M HA -0.174 4.307 4.480 0.000 0.000 0.263 325 M C 1.967 178.318 176.300 0.086 0.000 1.063 325 M CA 1.136 56.484 55.300 0.080 0.000 1.110 325 M CB -0.151 32.481 32.600 0.053 0.000 1.374 325 M HN 0.054 nan 8.290 nan 0.000 0.411 326 L N 0.077 121.360 121.223 0.101 0.000 2.056 326 L HA -0.048 4.292 4.340 0.000 0.000 0.207 326 L C 2.578 179.493 176.870 0.076 0.000 1.078 326 L CA 1.942 56.833 54.840 0.085 0.000 0.749 326 L CB -1.750 40.365 42.059 0.093 0.000 0.901 326 L HN 0.315 nan 8.230 nan 0.000 0.433 327 G N -1.172 107.706 108.800 0.129 0.000 2.446 327 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 327 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 327 G C 1.483 176.374 174.900 -0.016 0.000 1.168 327 G CA 0.530 45.617 45.100 -0.023 0.000 0.771 327 G HN 0.397 nan 8.290 nan 0.000 0.551 328 E N 0.674 120.912 120.200 0.063 0.000 2.072 328 E HA -0.045 4.305 4.350 0.000 0.000 0.191 328 E C 2.959 179.573 176.600 0.023 0.000 0.985 328 E CA 0.952 57.378 56.400 0.043 0.000 0.801 328 E CB -0.279 29.459 29.700 0.062 0.000 0.750 328 E HN 0.391 nan 8.360 nan 0.000 0.452 329 A N 1.135 123.973 122.820 0.029 0.000 1.929 329 A HA -0.075 4.246 4.320 0.000 0.000 0.216 329 A C 2.226 179.817 177.584 0.011 0.000 1.176 329 A CA 0.801 52.851 52.037 0.021 0.000 0.628 329 A CB -0.482 18.534 19.000 0.026 0.000 0.816 329 A HN 0.130 nan 8.150 nan 0.000 0.444 330 L N -1.349 119.877 121.223 0.006 0.000 2.478 330 L HA 0.140 4.480 4.340 0.000 0.000 0.223 330 L C 1.893 178.753 176.870 -0.017 0.000 1.140 330 L CA 0.595 55.433 54.840 -0.004 0.000 0.842 330 L CB -0.295 41.761 42.059 -0.005 0.000 0.953 330 L HN 0.573 nan 8.230 nan 0.000 0.452 331 G N 0.605 109.392 108.800 -0.022 0.000 2.184 331 G HA2 -0.332 3.628 3.960 0.000 0.000 0.264 331 G HA3 -0.332 3.628 3.960 0.000 0.000 0.264 331 G C 0.107 174.977 174.900 -0.049 0.000 0.975 331 G CA 0.444 45.527 45.100 -0.028 0.000 0.642 331 G HN 0.427 nan 8.290 nan 0.000 0.536 332 N N -0.604 118.053 118.700 -0.070 0.000 2.542 332 N HA 0.452 5.192 4.740 0.000 0.000 0.288 332 N C -1.794 173.633 175.510 -0.137 0.000 1.115 332 N CA -1.531 51.460 53.050 -0.097 0.000 0.924 332 N CB 1.851 40.293 38.487 -0.074 0.000 1.526 332 N HN -0.119 nan 8.380 nan 0.000 0.515 333 P HA -0.075 nan 4.420 nan 0.000 0.222 333 P C 0.762 177.994 177.300 -0.114 0.000 1.147 333 P CA 1.127 64.049 63.100 -0.297 0.000 0.790 333 P CB 0.474 31.919 31.700 -0.426 0.000 0.780 334 Q N -0.316 119.397 119.800 -0.145 0.000 2.436 334 Q HA -0.100 4.240 4.340 0.000 0.000 0.209 334 Q C 1.589 177.563 176.000 -0.043 0.000 0.965 334 Q CA 0.778 56.508 55.803 -0.122 0.000 0.910 334 Q CB -0.212 28.408 28.738 -0.197 0.000 0.980 334 Q HN 0.478 nan 8.270 nan 0.000 0.491 335 E N -0.313 119.864 120.200 -0.039 0.000 2.481 335 E HA -0.050 4.300 4.350 0.000 0.000 0.195 335 E C 1.695 178.308 176.600 0.022 0.000 1.047 335 E CA 0.030 56.425 56.400 -0.009 0.000 0.867 335 E CB 0.408 30.098 29.700 -0.016 0.000 0.858 335 E HN 0.125 nan 8.360 nan 0.000 0.513 336 V N 0.835 120.774 119.914 0.042 0.000 2.295 336 V HA -0.215 3.905 4.120 0.000 0.000 0.246 336 V C 2.347 178.496 176.094 0.092 0.000 1.049 336 V CA 2.135 64.486 62.300 0.084 0.000 1.024 336 V CB -0.900 31.009 31.823 0.144 0.000 0.648 336 V HN 0.392 nan 8.190 nan 0.000 0.447 337 G N 0.571 109.432 108.800 0.102 0.000 2.480 337 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 337 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 337 G C -0.173 174.771 174.900 0.073 0.000 1.200 337 G CA 1.256 46.415 45.100 0.099 0.000 0.782 337 G HN 0.501 nan 8.290 nan 0.000 0.554 338 P HA -0.105 nan 4.420 nan 0.000 0.216 338 P C 2.085 179.412 177.300 0.046 0.000 1.153 338 P CA 0.706 63.833 63.100 0.045 0.000 0.858 338 P CB -0.135 31.584 31.700 0.032 0.000 0.789 339 L N -1.326 119.924 121.223 0.045 0.000 2.017 339 L HA -0.161 4.179 4.340 0.000 0.000 0.208 339 L C 2.297 179.199 176.870 0.054 0.000 1.073 339 L CA 1.530 56.397 54.840 0.045 0.000 0.745 339 L CB -0.768 41.316 42.059 0.042 0.000 0.894 339 L HN -0.112 nan 8.230 nan 0.000 0.432 340 L N -0.259 121.000 121.223 0.061 0.000 2.042 340 L HA -0.257 4.083 4.340 0.000 0.000 0.210 340 L C 2.416 179.325 176.870 0.066 0.000 1.076 340 L CA 1.355 56.232 54.840 0.062 0.000 0.749 340 L CB -0.823 41.279 42.059 0.072 0.000 0.893 340 L HN 0.421 nan 8.230 nan 0.000 0.432 341 N N -0.611 118.129 118.700 0.066 0.000 2.084 341 N HA -0.156 4.584 4.740 0.000 0.000 0.190 341 N C 1.797 177.345 175.510 0.065 0.000 1.030 341 N CA 1.927 55.017 53.050 0.065 0.000 0.849 341 N CB -0.380 38.142 38.487 0.058 0.000 1.012 341 N HN 0.281 nan 8.380 nan 0.000 0.423 342 T N 1.802 116.391 114.554 0.057 0.000 2.759 342 T HA -0.054 4.296 4.350 0.000 0.000 0.269 342 T C 2.055 176.797 174.700 0.070 0.000 1.042 342 T CA 0.879 63.012 62.100 0.054 0.000 1.140 342 T CB -0.059 68.836 68.868 0.044 0.000 0.864 342 T HN 0.213 nan 8.240 nan 0.000 0.455 343 M N 0.363 120.013 119.600 0.082 0.000 2.117 343 M HA -0.014 4.466 4.480 0.000 0.000 0.262 343 M C 2.324 178.738 176.300 0.189 0.000 1.065 343 M CA 1.600 56.971 55.300 0.118 0.000 1.114 343 M CB -0.318 32.339 32.600 0.095 0.000 1.361 343 M HN 0.404 nan 8.290 nan 0.000 0.408 344 I N -1.322 119.347 120.570 0.165 0.000 2.867 344 I HA 0.020 4.190 4.170 0.000 0.000 0.265 344 I C 0.455 176.661 176.117 0.147 0.000 1.162 344 I CA -0.095 61.340 61.300 0.224 0.000 1.471 344 I CB -0.153 37.946 38.000 0.166 0.000 1.123 344 I HN -0.052 nan 8.210 nan 0.000 0.440 345 K N 2.562 123.018 120.400 0.094 0.000 2.416 345 K HA 0.229 4.550 4.320 0.000 0.000 0.283 345 K C 0.905 177.528 176.600 0.039 0.000 1.037 345 K CA 0.514 56.838 56.287 0.062 0.000 0.995 345 K CB 0.334 32.862 32.500 0.047 0.000 0.938 345 K HN 0.463 nan 8.250 nan 0.000 0.475 346 G N 2.574 111.389 108.800 0.025 0.000 2.175 346 G HA2 -0.320 3.640 3.960 0.000 0.000 0.265 346 G HA3 -0.320 3.640 3.960 0.000 0.000 0.265 346 G C 0.805 175.685 174.900 -0.034 0.000 0.979 346 G CA 0.604 45.703 45.100 -0.001 0.000 0.663 346 G HN 0.731 nan 8.290 nan 0.000 0.533 347 R N -2.345 118.131 120.500 -0.039 0.000 2.302 347 R HA 0.256 4.596 4.340 0.000 0.000 0.187 347 R C 1.314 177.407 176.300 -0.344 0.000 0.904 347 R CA 0.827 56.820 56.100 -0.179 0.000 1.105 347 R CB 0.273 30.492 30.300 -0.135 0.000 1.239 347 R HN 0.414 nan 8.270 nan 0.000 0.620 348 Y N 1.033 121.340 120.300 0.012 0.000 2.527 348 Y HA 0.185 4.735 4.550 0.000 0.000 0.247 348 Y C 0.433 176.341 175.900 0.014 0.000 1.138 348 Y CA -0.861 57.246 58.100 0.011 0.000 1.228 348 Y CB 0.450 38.917 38.460 0.012 0.000 1.252 348 Y HN 0.124 nan 8.280 nan 0.000 0.531 349 N N 0.000 118.780 118.700 0.133 0.000 1.763 349 N HA 0.000 4.740 4.740 0.000 0.000 0.220 349 N CA 0.000 53.107 53.050 0.095 0.000 0.885 349 N CB 0.000 38.540 38.487 0.088 0.000 1.341 349 N HN 0.000 nan 8.380 nan 0.000 0.667