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 1w4a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIHLYDAKSF AKLRAAQYAA FHTDAPGSWF DHTSGVLESV EDGTPVLAIG DATA SEQUENCE VESGDAIVFD KNAQRIVAYK EKSVKAEDGS VSVVQVENGF MKQGHRGWLV DATA SEQUENCE DLTGELVGCS PVVAEFGGHR YASGMVIVTG KGNSGKTPLV HALGEALGGK DATA SEQUENCE DKYATVRFGE PLSGYNTDFN VFVDDIARAM LQHRVIVIDS LKNVIXXXXX DATA SEQUENCE XXXXXXISRG AFDLLSDIGA MAASRGCVVI ASLNPTSNDD KIVELVKEAS DATA SEQUENCE RSNSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTSX DATA SEQUENCE XXXXXQASGK AIQTVIKNDE LE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.209 176.300 -0.152 0.000 1.140 1 M CA 0.000 55.240 55.300 -0.100 0.000 0.988 1 M CB 0.000 32.503 32.600 -0.162 0.000 1.302 2 I N -0.835 119.602 120.570 -0.222 0.000 2.577 2 I HA 0.679 4.849 4.170 -0.000 0.000 0.305 2 I C -1.154 174.709 176.117 -0.423 0.000 0.986 2 I CA -0.513 60.677 61.300 -0.184 0.000 1.189 2 I CB 1.596 39.540 38.000 -0.093 0.000 1.355 2 I HN 0.566 nan 8.210 nan 0.000 0.476 3 H N 5.169 124.167 119.070 -0.119 0.000 2.637 3 H HA 0.563 5.119 4.556 -0.000 0.000 0.363 3 H C -1.002 174.023 175.328 -0.506 0.000 1.131 3 H CA -0.633 55.233 56.048 -0.302 0.000 1.183 3 H CB 2.567 32.130 29.762 -0.332 0.000 1.637 3 H HN 0.492 nan 8.280 nan 0.000 0.531 4 L N 2.789 123.758 121.223 -0.423 0.000 2.322 4 L HA 0.427 4.767 4.340 -0.000 0.000 0.279 4 L C -1.028 175.537 176.870 -0.507 0.000 1.036 4 L CA -0.744 53.886 54.840 -0.350 0.000 0.807 4 L CB 0.795 42.766 42.059 -0.147 0.000 1.226 4 L HN 0.458 nan 8.230 nan 0.000 0.433 5 Y N -0.243 120.110 120.300 0.088 0.000 2.562 5 Y HA 0.461 5.011 4.550 -0.000 0.000 0.345 5 Y C -0.604 175.334 175.900 0.064 0.000 1.045 5 Y CA -1.490 56.672 58.100 0.103 0.000 1.028 5 Y CB 1.813 40.371 38.460 0.163 0.000 1.297 5 Y HN 0.630 nan 8.280 nan 0.000 0.463 6 D N -0.548 120.012 120.400 0.266 0.000 2.585 6 D HA 0.602 5.242 4.640 -0.000 0.000 0.254 6 D C 0.684 177.088 176.300 0.174 0.000 1.067 6 D CA -0.540 53.552 54.000 0.153 0.000 1.090 6 D CB 0.915 41.777 40.800 0.104 0.000 1.408 6 D HN 0.579 nan 8.370 nan 0.000 0.554 7 A N 0.083 122.972 122.820 0.115 0.000 1.917 7 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 7 A C 1.789 179.460 177.584 0.145 0.000 1.182 7 A CA 1.876 53.989 52.037 0.128 0.000 0.633 7 A CB -0.802 18.244 19.000 0.076 0.000 0.819 7 A HN 0.573 nan 8.150 nan 0.000 0.448 8 K N 0.018 120.484 120.400 0.110 0.000 2.001 8 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 8 K C 2.481 179.137 176.600 0.093 0.000 1.048 8 K CA 1.699 58.036 56.287 0.083 0.000 0.932 8 K CB -0.305 32.234 32.500 0.064 0.000 0.715 8 K HN 0.651 nan 8.250 nan 0.000 0.437 9 S N 0.733 116.521 115.700 0.147 0.000 2.423 9 S HA -0.156 4.314 4.470 -0.000 0.000 0.231 9 S C 1.920 176.607 174.600 0.145 0.000 1.014 9 S CA 0.733 59.041 58.200 0.179 0.000 0.965 9 S CB -0.466 62.900 63.200 0.275 0.000 0.785 9 S HN 0.295 nan 8.310 nan 0.000 0.495 10 F N 2.897 122.837 119.950 -0.016 0.000 2.186 10 F HA 0.235 4.762 4.527 -0.000 0.000 0.299 10 F C 2.490 178.194 175.800 -0.161 0.000 1.090 10 F CA 0.499 58.361 58.000 -0.231 0.000 1.307 10 F CB -0.929 37.956 39.000 -0.191 0.000 1.019 10 F HN 0.286 nan 8.300 nan 0.000 0.489 11 A N 0.388 123.132 122.820 -0.126 0.000 1.902 11 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 11 A C 2.276 179.732 177.584 -0.214 0.000 1.181 11 A CA 1.798 53.722 52.037 -0.189 0.000 0.623 11 A CB -0.651 18.320 19.000 -0.048 0.000 0.818 11 A HN 0.436 nan 8.150 nan 0.000 0.443 12 K N -0.843 119.478 120.400 -0.132 0.000 2.057 12 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 12 K C 1.951 178.462 176.600 -0.149 0.000 1.049 12 K CA 1.368 57.595 56.287 -0.100 0.000 0.931 12 K CB -0.412 32.069 32.500 -0.032 0.000 0.714 12 K HN 0.418 nan 8.250 nan 0.000 0.440 13 L N 1.537 122.626 121.223 -0.223 0.000 1.989 13 L HA -0.179 4.161 4.340 -0.000 0.000 0.211 13 L C 2.181 178.868 176.870 -0.305 0.000 1.071 13 L CA 1.710 56.392 54.840 -0.263 0.000 0.749 13 L CB -0.290 41.537 42.059 -0.388 0.000 0.890 13 L HN 0.026 nan 8.230 nan 0.000 0.431 14 R N -0.014 120.206 120.500 -0.467 0.000 2.105 14 R HA -0.085 4.255 4.340 -0.000 0.000 0.239 14 R C 2.200 178.408 176.300 -0.153 0.000 1.135 14 R CA 1.387 57.272 56.100 -0.359 0.000 0.967 14 R CB -1.175 28.829 30.300 -0.493 0.000 0.861 14 R HN 0.594 nan 8.270 nan 0.000 0.442 15 A N 0.787 123.515 122.820 -0.153 0.000 1.930 15 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 15 A C 2.346 179.931 177.584 0.003 0.000 1.175 15 A CA 1.668 53.661 52.037 -0.072 0.000 0.627 15 A CB -0.414 18.530 19.000 -0.092 0.000 0.815 15 A HN 0.347 nan 8.150 nan 0.000 0.443 16 A N -0.610 122.181 122.820 -0.049 0.000 1.897 16 A HA -0.147 4.172 4.320 -0.000 0.000 0.215 16 A C 2.105 179.663 177.584 -0.043 0.000 1.181 16 A CA 1.525 53.537 52.037 -0.042 0.000 0.620 16 A CB -0.543 18.414 19.000 -0.071 0.000 0.821 16 A HN 0.613 nan 8.150 nan 0.000 0.443 17 Q N -1.891 117.869 119.800 -0.066 0.000 2.084 17 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 17 Q C 1.967 177.981 176.000 0.023 0.000 0.978 17 Q CA 1.814 57.575 55.803 -0.071 0.000 0.844 17 Q CB -0.404 28.277 28.738 -0.095 0.000 0.898 17 Q HN 0.807 nan 8.270 nan 0.000 0.426 18 Y N 0.785 121.075 120.300 -0.017 0.000 2.165 18 Y HA -0.270 4.280 4.550 -0.000 0.000 0.286 18 Y C 2.197 178.205 175.900 0.179 0.000 1.155 18 Y CA 1.488 59.656 58.100 0.114 0.000 1.164 18 Y CB -0.226 38.263 38.460 0.048 0.000 0.978 18 Y HN 0.108 nan 8.280 nan 0.000 0.513 19 A N -0.029 122.928 122.820 0.227 0.000 1.968 19 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 19 A C 2.345 179.940 177.584 0.018 0.000 1.169 19 A CA 1.204 53.324 52.037 0.139 0.000 0.638 19 A CB -1.306 17.754 19.000 0.101 0.000 0.812 19 A HN 0.542 nan 8.150 nan 0.000 0.446 20 A N -1.525 121.275 122.820 -0.033 0.000 2.024 20 A HA -0.045 4.275 4.320 -0.000 0.000 0.220 20 A C 1.889 179.423 177.584 -0.084 0.000 1.164 20 A CA 1.750 53.721 52.037 -0.110 0.000 0.643 20 A CB -0.505 18.360 19.000 -0.224 0.000 0.806 20 A HN 0.712 nan 8.150 nan 0.000 0.451 21 F N -1.543 118.270 119.950 -0.228 0.000 2.399 21 F HA 0.151 4.678 4.527 -0.000 0.000 0.282 21 F C 2.367 177.961 175.800 -0.342 0.000 1.027 21 F CA 1.036 58.843 58.000 -0.322 0.000 1.333 21 F CB -0.091 38.611 39.000 -0.497 0.000 1.132 21 F HN 0.269 nan 8.300 nan 0.000 0.590 22 H N -0.824 118.108 119.070 -0.231 0.000 2.395 22 H HA 0.002 4.558 4.556 -0.000 0.000 0.299 22 H C 1.898 177.122 175.328 -0.175 0.000 1.070 22 H CA 2.070 57.964 56.048 -0.257 0.000 1.356 22 H CB -0.333 29.260 29.762 -0.282 0.000 1.401 22 H HN 0.391 nan 8.280 nan 0.000 0.524 23 T N -2.684 111.878 114.554 0.013 0.000 2.954 23 T HA 0.055 4.405 4.350 -0.000 0.000 0.252 23 T C 0.498 175.187 174.700 -0.018 0.000 0.983 23 T CA -0.399 61.709 62.100 0.013 0.000 0.941 23 T CB 0.337 69.246 68.868 0.068 0.000 1.141 23 T HN -0.121 nan 8.240 nan 0.000 0.500 24 D N 2.697 123.077 120.400 -0.033 0.000 2.400 24 D HA 0.496 5.136 4.640 -0.000 0.000 0.238 24 D C 0.302 176.586 176.300 -0.027 0.000 1.157 24 D CA 0.217 54.207 54.000 -0.016 0.000 0.889 24 D CB 0.760 41.555 40.800 -0.009 0.000 1.199 24 D HN 0.573 nan 8.370 nan 0.000 0.436 25 A N 2.828 125.650 122.820 0.004 0.000 2.492 25 A HA 0.345 4.665 4.320 -0.000 0.000 0.254 25 A C -2.122 175.469 177.584 0.011 0.000 1.091 25 A CA -1.065 50.974 52.037 0.004 0.000 0.768 25 A CB -0.172 18.841 19.000 0.022 0.000 1.028 25 A HN 0.322 nan 8.150 nan 0.000 0.498 26 P HA 0.127 nan 4.420 nan 0.000 0.261 26 P C 1.143 178.472 177.300 0.048 0.000 1.173 26 P CA 2.113 65.215 63.100 0.003 0.000 0.760 26 P CB 0.448 32.148 31.700 0.000 0.000 0.783 27 G N 2.749 111.598 108.800 0.082 0.000 2.184 27 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.264 27 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.264 27 G C 1.322 176.335 174.900 0.188 0.000 0.975 27 G CA 0.690 45.868 45.100 0.130 0.000 0.642 27 G HN 0.601 nan 8.290 nan 0.000 0.536 28 S N -1.261 114.537 115.700 0.163 0.000 2.423 28 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 28 S C 1.863 176.605 174.600 0.236 0.000 1.014 28 S CA 1.400 59.700 58.200 0.167 0.000 0.965 28 S CB -0.546 62.730 63.200 0.128 0.000 0.785 28 S HN 0.782 nan 8.310 nan 0.000 0.495 29 W N 1.060 122.409 121.300 0.081 0.000 2.418 29 W HA -0.098 4.561 4.660 -0.000 0.000 0.292 29 W C 1.825 178.411 176.519 0.111 0.000 1.213 29 W CA 0.751 58.144 57.345 0.079 0.000 1.283 29 W CB -0.373 29.116 29.460 0.048 0.000 1.119 29 W HN 0.390 nan 8.180 nan 0.000 0.542 30 F N 2.361 122.331 119.950 0.033 0.000 2.095 30 F HA -0.271 4.256 4.527 -0.000 0.000 0.298 30 F C 2.011 177.720 175.800 -0.152 0.000 1.104 30 F CA 2.474 60.426 58.000 -0.081 0.000 1.232 30 F CB -0.755 38.248 39.000 0.004 0.000 0.987 30 F HN -0.255 nan 8.300 nan 0.000 0.475 31 D N -1.028 119.384 120.400 0.020 0.000 2.117 31 D HA -0.234 4.406 4.640 -0.000 0.000 0.197 31 D C 2.300 178.464 176.300 -0.226 0.000 0.987 31 D CA 1.567 55.520 54.000 -0.080 0.000 0.829 31 D CB -0.793 40.034 40.800 0.045 0.000 0.961 31 D HN 0.478 nan 8.370 nan 0.000 0.460 32 H N 0.577 119.457 119.070 -0.316 0.000 2.353 32 H HA -0.106 4.450 4.556 -0.000 0.000 0.300 32 H C 1.845 176.831 175.328 -0.570 0.000 1.090 32 H CA 2.286 58.084 56.048 -0.417 0.000 1.327 32 H CB 0.195 29.663 29.762 -0.491 0.000 1.383 32 H HN 0.227 nan 8.280 nan 0.000 0.508 33 T N -2.121 111.966 114.554 -0.779 0.000 2.951 33 T HA -0.018 4.332 4.350 -0.000 0.000 0.268 33 T C 2.302 176.594 174.700 -0.680 0.000 1.073 33 T CA 1.022 62.644 62.100 -0.797 0.000 1.134 33 T CB -0.381 67.997 68.868 -0.817 0.000 0.884 33 T HN 0.140 nan 8.240 nan 0.000 0.479 34 S N 1.440 116.730 115.700 -0.683 0.000 2.368 34 S HA 0.057 4.527 4.470 -0.000 0.000 0.225 34 S C 2.388 176.747 174.600 -0.402 0.000 1.030 34 S CA 1.140 59.005 58.200 -0.559 0.000 0.999 34 S CB -1.046 61.833 63.200 -0.536 0.000 0.844 34 S HN 0.775 nan 8.310 nan 0.000 0.459 35 G N 1.106 109.662 108.800 -0.408 0.000 2.418 35 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.217 35 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.217 35 G C 1.442 176.139 174.900 -0.338 0.000 1.158 35 G CA 0.933 45.834 45.100 -0.333 0.000 0.771 35 G HN 0.424 nan 8.290 nan 0.000 0.545 36 V N 0.788 120.432 119.914 -0.450 0.000 2.358 36 V HA -0.104 4.016 4.120 -0.000 0.000 0.246 36 V C 2.911 178.848 176.094 -0.261 0.000 1.047 36 V CA 1.394 63.477 62.300 -0.362 0.000 1.035 36 V CB -0.376 31.193 31.823 -0.424 0.000 0.658 36 V HN 0.334 nan 8.190 nan 0.000 0.452 37 L N 0.436 121.486 121.223 -0.289 0.000 2.017 37 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 37 L C 2.672 179.455 176.870 -0.146 0.000 1.073 37 L CA 1.977 56.697 54.840 -0.200 0.000 0.745 37 L CB -0.728 41.199 42.059 -0.219 0.000 0.894 37 L HN 0.522 nan 8.230 nan 0.000 0.432 38 E N -0.365 119.736 120.200 -0.165 0.000 2.409 38 E HA -0.158 4.191 4.350 -0.000 0.000 0.198 38 E C 1.762 178.303 176.600 -0.098 0.000 1.024 38 E CA 1.179 57.507 56.400 -0.120 0.000 0.861 38 E CB -0.232 29.393 29.700 -0.124 0.000 0.788 38 E HN 0.501 nan 8.360 nan 0.000 0.521 39 S N 0.349 115.983 115.700 -0.111 0.000 2.575 39 S HA 0.131 4.601 4.470 -0.000 0.000 0.215 39 S C 0.698 175.261 174.600 -0.062 0.000 0.966 39 S CA -0.558 57.591 58.200 -0.085 0.000 0.911 39 S CB 0.139 63.280 63.200 -0.099 0.000 0.780 39 S HN 0.037 nan 8.310 nan 0.000 0.514 40 V N 2.736 122.614 119.914 -0.060 0.000 2.649 40 V HA 0.214 4.334 4.120 -0.000 0.000 0.292 40 V C 0.497 176.580 176.094 -0.019 0.000 1.055 40 V CA -0.674 61.605 62.300 -0.035 0.000 1.023 40 V CB 1.044 32.847 31.823 -0.033 0.000 0.992 40 V HN 0.506 nan 8.190 nan 0.000 0.480 41 E N 2.928 123.127 120.200 -0.001 0.000 2.481 41 E HA -0.009 4.341 4.350 -0.000 0.000 0.263 41 E C -0.419 176.189 176.600 0.014 0.000 0.992 41 E CA -0.101 56.306 56.400 0.012 0.000 0.938 41 E CB 0.285 30.006 29.700 0.034 0.000 0.933 41 E HN 0.581 nan 8.360 nan 0.000 0.453 42 D N 1.373 121.780 120.400 0.013 0.000 2.472 42 D HA 0.037 4.677 4.640 -0.000 0.000 0.237 42 D C 1.208 177.527 176.300 0.032 0.000 1.141 42 D CA 1.136 55.144 54.000 0.013 0.000 0.875 42 D CB 1.016 41.821 40.800 0.009 0.000 1.192 42 D HN 0.771 nan 8.370 nan 0.000 0.450 43 G N 2.049 110.863 108.800 0.023 0.000 2.189 43 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.267 43 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.267 43 G C 0.558 175.470 174.900 0.021 0.000 0.975 43 G CA 0.611 45.733 45.100 0.037 0.000 0.644 43 G HN 0.567 nan 8.290 nan 0.000 0.537 44 T N 3.015 117.569 114.554 -0.001 0.000 2.851 44 T HA 0.472 4.822 4.350 -0.000 0.000 0.298 44 T C -2.154 172.436 174.700 -0.184 0.000 0.977 44 T CA -0.527 61.526 62.100 -0.077 0.000 1.126 44 T CB 1.609 70.474 68.868 -0.005 0.000 0.916 44 T HN 0.062 nan 8.240 nan 0.000 0.529 45 P HA 0.103 nan 4.420 nan 0.000 0.267 45 P C 0.653 177.874 177.300 -0.131 0.000 1.209 45 P CA -0.164 62.752 63.100 -0.306 0.000 0.763 45 P CB 0.548 31.954 31.700 -0.490 0.000 0.816 46 V N 1.773 121.668 119.914 -0.032 0.000 3.562 46 V HA 0.422 4.542 4.120 -0.000 0.000 0.270 46 V C 0.002 176.169 176.094 0.122 0.000 1.418 46 V CA 0.234 62.589 62.300 0.091 0.000 1.033 46 V CB 0.038 31.959 31.823 0.162 0.000 0.820 46 V HN 0.281 nan 8.190 nan 0.000 0.441 47 L N 1.381 122.590 121.223 -0.023 0.000 2.493 47 L HA 0.939 5.279 4.340 -0.000 0.000 0.265 47 L C -0.799 176.000 176.870 -0.119 0.000 0.954 47 L CA -0.239 54.473 54.840 -0.214 0.000 0.844 47 L CB 1.805 43.585 42.059 -0.465 0.000 1.302 47 L HN 0.282 nan 8.230 nan 0.000 0.405 48 A N 5.680 128.386 122.820 -0.191 0.000 2.343 48 A HA 0.822 5.142 4.320 -0.000 0.000 0.308 48 A C -1.391 176.129 177.584 -0.107 0.000 1.092 48 A CA -0.409 51.561 52.037 -0.111 0.000 0.751 48 A CB 1.100 20.014 19.000 -0.144 0.000 1.203 48 A HN 0.826 nan 8.150 nan 0.000 0.452 49 I N 1.917 122.472 120.570 -0.025 0.000 2.582 49 I HA 0.663 4.833 4.170 -0.000 0.000 0.292 49 I C 0.521 176.663 176.117 0.041 0.000 1.066 49 I CA -0.621 60.660 61.300 -0.032 0.000 1.053 49 I CB 1.926 39.873 38.000 -0.088 0.000 1.241 49 I HN 0.742 nan 8.210 nan 0.000 0.421 50 G N 6.596 115.439 108.800 0.071 0.000 2.378 50 G HA2 0.455 4.415 3.960 -0.000 0.000 0.255 50 G HA3 0.455 4.415 3.960 -0.000 0.000 0.255 50 G C -0.079 174.971 174.900 0.250 0.000 1.270 50 G CA -0.290 44.900 45.100 0.149 0.000 0.876 50 G HN 0.635 nan 8.290 nan 0.000 0.521 51 V N 1.020 121.099 119.914 0.275 0.000 3.403 51 V HA 0.434 4.554 4.120 -0.000 0.000 0.305 51 V C 1.568 177.894 176.094 0.386 0.000 1.060 51 V CA -0.120 62.412 62.300 0.387 0.000 1.053 51 V CB 1.184 33.206 31.823 0.331 0.000 1.198 51 V HN 0.850 nan 8.190 nan 0.000 0.447 52 E N 0.984 121.426 120.200 0.404 0.000 2.108 52 E HA -0.281 4.069 4.350 -0.000 0.000 0.203 52 E C 2.086 178.689 176.600 0.004 0.000 1.022 52 E CA 2.559 58.978 56.400 0.033 0.000 0.823 52 E CB -0.243 29.515 29.700 0.096 0.000 0.744 52 E HN 1.032 nan 8.360 nan 0.000 0.456 53 S N -1.674 114.066 115.700 0.067 0.000 2.419 53 S HA -0.021 4.449 4.470 -0.000 0.000 0.233 53 S C 1.671 176.286 174.600 0.025 0.000 1.016 53 S CA 1.174 59.388 58.200 0.023 0.000 0.974 53 S CB 0.236 63.435 63.200 -0.001 0.000 0.786 53 S HN 0.606 nan 8.310 nan 0.000 0.492 54 G N 0.361 109.202 108.800 0.069 0.000 2.284 54 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.201 54 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.201 54 G C -0.327 174.629 174.900 0.093 0.000 0.998 54 G CA -0.024 45.122 45.100 0.076 0.000 0.651 54 G HN 0.511 nan 8.290 nan 0.000 0.489 55 D N 0.940 121.397 120.400 0.095 0.000 2.363 55 D HA 0.637 5.277 4.640 -0.000 0.000 0.240 55 D C 0.702 177.133 176.300 0.219 0.000 1.236 55 D CA 1.067 55.149 54.000 0.136 0.000 0.927 55 D CB 1.135 41.980 40.800 0.074 0.000 1.150 55 D HN 0.826 nan 8.370 nan 0.000 0.458 56 A N 0.258 123.221 122.820 0.238 0.000 2.374 56 A HA 0.701 5.021 4.320 -0.000 0.000 0.317 56 A C -0.372 177.257 177.584 0.075 0.000 1.094 56 A CA -0.772 51.352 52.037 0.145 0.000 0.765 56 A CB 0.815 19.857 19.000 0.070 0.000 1.268 56 A HN 0.530 nan 8.150 nan 0.000 0.438 57 I N -0.644 119.898 120.570 -0.048 0.000 2.648 57 I HA 0.864 5.034 4.170 -0.000 0.000 0.304 57 I C -1.020 174.927 176.117 -0.284 0.000 1.009 57 I CA -1.066 60.067 61.300 -0.278 0.000 1.114 57 I CB 1.946 39.722 38.000 -0.373 0.000 1.293 57 I HN 0.256 nan 8.210 nan 0.000 0.449 58 V N 4.336 123.971 119.914 -0.465 0.000 2.628 58 V HA 0.558 4.678 4.120 -0.000 0.000 0.306 58 V C -0.677 175.055 176.094 -0.602 0.000 1.045 58 V CA -0.367 61.711 62.300 -0.371 0.000 0.905 58 V CB 1.573 33.242 31.823 -0.256 0.000 0.997 58 V HN 0.597 nan 8.190 nan 0.000 0.436 59 F N 1.793 121.642 119.950 -0.168 0.000 2.579 59 F HA 0.655 5.182 4.527 -0.000 0.000 0.324 59 F C 0.178 175.906 175.800 -0.120 0.000 1.058 59 F CA -0.960 56.958 58.000 -0.136 0.000 0.944 59 F CB 1.539 40.461 39.000 -0.129 0.000 1.245 59 F HN 0.673 nan 8.300 nan 0.000 0.477 60 D N -0.053 120.405 120.400 0.097 0.000 2.529 60 D HA 0.188 4.828 4.640 -0.000 0.000 0.273 60 D C 0.648 176.985 176.300 0.061 0.000 1.197 60 D CA -0.719 53.300 54.000 0.031 0.000 1.070 60 D CB 0.465 41.263 40.800 -0.003 0.000 1.134 60 D HN 0.625 nan 8.370 nan 0.000 0.590 61 K N -0.696 119.721 120.400 0.029 0.000 2.442 61 K HA -0.089 4.231 4.320 -0.000 0.000 0.198 61 K C 0.194 176.798 176.600 0.007 0.000 1.044 61 K CA 0.988 57.287 56.287 0.019 0.000 0.948 61 K CB -0.599 31.892 32.500 -0.015 0.000 0.762 61 K HN 0.337 nan 8.250 nan 0.000 0.472 62 N N 0.472 119.182 118.700 0.016 0.000 2.238 62 N HA 0.215 4.955 4.740 -0.000 0.000 0.222 62 N C -0.455 175.072 175.510 0.028 0.000 1.133 62 N CA 0.314 53.369 53.050 0.009 0.000 0.854 62 N CB 1.040 39.531 38.487 0.005 0.000 1.041 62 N HN 0.332 nan 8.380 nan 0.000 0.510 63 A N 0.150 123.002 122.820 0.052 0.000 2.905 63 A HA -0.199 4.121 4.320 -0.000 0.000 0.260 63 A C -0.080 177.634 177.584 0.216 0.000 1.398 63 A CA 0.849 52.929 52.037 0.071 0.000 0.840 63 A CB -1.335 17.647 19.000 -0.030 0.000 1.059 63 A HN 0.271 nan 8.150 nan 0.000 0.647 64 Q N -0.114 119.792 119.800 0.177 0.000 2.241 64 Q HA 0.447 4.787 4.340 -0.000 0.000 0.254 64 Q C 0.415 176.446 176.000 0.052 0.000 0.917 64 Q CA -0.404 55.470 55.803 0.118 0.000 0.919 64 Q CB 1.031 29.792 28.738 0.038 0.000 1.237 64 Q HN 0.587 nan 8.270 nan 0.000 0.434 65 R N 1.772 122.208 120.500 -0.106 0.000 2.491 65 R HA 0.286 4.626 4.340 -0.000 0.000 0.283 65 R C -0.067 176.068 176.300 -0.275 0.000 1.072 65 R CA -0.025 55.815 56.100 -0.432 0.000 1.048 65 R CB 0.449 30.462 30.300 -0.479 0.000 0.983 65 R HN 0.510 nan 8.270 nan 0.000 0.450 66 I N 4.223 124.606 120.570 -0.311 0.000 2.331 66 I HA 0.031 4.201 4.170 -0.000 0.000 0.292 66 I C 1.370 177.373 176.117 -0.191 0.000 0.998 66 I CA -0.273 60.915 61.300 -0.188 0.000 1.267 66 I CB 1.758 39.654 38.000 -0.173 0.000 1.386 66 I HN 0.532 nan 8.210 nan 0.000 0.476 67 V N 3.027 122.870 119.914 -0.119 0.000 3.125 67 V HA 0.494 4.614 4.120 -0.000 0.000 0.249 67 V C 0.711 176.784 176.094 -0.035 0.000 1.113 67 V CA 0.384 62.621 62.300 -0.104 0.000 1.106 67 V CB 0.101 31.874 31.823 -0.083 0.000 0.768 67 V HN 0.669 nan 8.190 nan 0.000 0.468 68 A N -0.581 122.244 122.820 0.007 0.000 2.427 68 A HA 0.795 5.115 4.320 -0.000 0.000 0.298 68 A C -1.649 176.013 177.584 0.131 0.000 1.036 68 A CA -0.469 51.598 52.037 0.049 0.000 0.701 68 A CB 1.489 20.504 19.000 0.024 0.000 1.250 68 A HN 0.634 nan 8.150 nan 0.000 0.412 69 Y N 1.900 122.183 120.300 -0.028 0.000 2.287 69 Y HA 0.395 4.945 4.550 -0.000 0.000 0.321 69 Y C -0.347 175.545 175.900 -0.013 0.000 1.173 69 Y CA -0.379 57.707 58.100 -0.023 0.000 1.124 69 Y CB 1.320 39.762 38.460 -0.030 0.000 1.201 69 Y HN 0.709 nan 8.280 nan 0.000 0.421 70 K N 4.068 124.297 120.400 -0.286 0.000 2.382 70 K HA 0.043 4.363 4.320 -0.000 0.000 0.275 70 K C 0.003 176.463 176.600 -0.233 0.000 1.009 70 K CA -0.211 55.955 56.287 -0.201 0.000 0.970 70 K CB 0.615 33.008 32.500 -0.178 0.000 0.934 70 K HN 0.731 nan 8.250 nan 0.000 0.479 71 E N 2.417 122.573 120.200 -0.072 0.000 2.892 71 E HA -0.208 4.142 4.350 -0.000 0.000 0.273 71 E C -0.638 175.933 176.600 -0.048 0.000 0.921 71 E CA 1.119 57.511 56.400 -0.013 0.000 0.968 71 E CB 0.432 30.131 29.700 -0.001 0.000 0.941 71 E HN 0.191 nan 8.360 nan 0.000 0.492 72 K N 2.712 123.135 120.400 0.039 0.000 2.651 72 K HA 0.184 4.503 4.320 -0.000 0.000 0.259 72 K C -1.666 174.991 176.600 0.096 0.000 1.017 72 K CA -0.459 55.856 56.287 0.048 0.000 0.897 72 K CB 1.545 34.083 32.500 0.062 0.000 1.262 72 K HN 0.447 nan 8.250 nan 0.000 0.460 73 S N 1.078 116.815 115.700 0.062 0.000 2.687 73 S HA 0.703 5.173 4.470 -0.000 0.000 0.283 73 S C -0.580 174.057 174.600 0.061 0.000 1.170 73 S CA -0.669 57.569 58.200 0.064 0.000 1.008 73 S CB 1.847 65.075 63.200 0.046 0.000 1.026 73 S HN 0.320 nan 8.310 nan 0.000 0.541 74 V N 1.951 121.902 119.914 0.062 0.000 2.777 74 V HA 0.406 4.525 4.120 -0.000 0.000 0.306 74 V C -0.607 175.515 176.094 0.046 0.000 1.112 74 V CA -0.918 61.414 62.300 0.055 0.000 0.917 74 V CB 2.025 33.888 31.823 0.066 0.000 1.018 74 V HN 0.793 nan 8.190 nan 0.000 0.426 75 K N 3.681 124.102 120.400 0.034 0.000 2.227 75 K HA 0.792 5.112 4.320 -0.000 0.000 0.280 75 K C 0.094 176.707 176.600 0.022 0.000 1.041 75 K CA 0.158 56.459 56.287 0.024 0.000 0.905 75 K CB 1.381 33.891 32.500 0.017 0.000 1.068 75 K HN 0.904 nan 8.250 nan 0.000 0.470 76 A N 3.125 125.955 122.820 0.016 0.000 2.257 76 A HA 0.217 4.537 4.320 -0.000 0.000 0.290 76 A C 0.984 178.565 177.584 -0.005 0.000 1.201 76 A CA -0.207 51.836 52.037 0.009 0.000 0.863 76 A CB 0.305 19.306 19.000 0.003 0.000 1.256 76 A HN 1.008 nan 8.150 nan 0.000 0.506 77 E N -0.433 119.759 120.200 -0.014 0.000 2.051 77 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 77 E C 0.750 177.324 176.600 -0.043 0.000 0.991 77 E CA 1.524 57.911 56.400 -0.023 0.000 0.799 77 E CB -0.095 29.592 29.700 -0.022 0.000 0.748 77 E HN 0.762 nan 8.360 nan 0.000 0.449 78 D N -1.244 119.112 120.400 -0.073 0.000 2.352 78 D HA -0.004 4.636 4.640 -0.000 0.000 0.232 78 D C 1.150 177.420 176.300 -0.049 0.000 1.055 78 D CA 0.862 54.814 54.000 -0.080 0.000 0.891 78 D CB 0.055 40.782 40.800 -0.123 0.000 0.897 78 D HN 0.358 nan 8.370 nan 0.000 0.529 79 G N 0.134 108.916 108.800 -0.032 0.000 2.176 79 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.253 79 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.253 79 G C 0.403 175.296 174.900 -0.013 0.000 0.979 79 G CA 0.443 45.532 45.100 -0.018 0.000 0.641 79 G HN 0.828 nan 8.290 nan 0.000 0.530 80 S N -0.847 114.841 115.700 -0.019 0.000 2.592 80 S HA 0.686 5.156 4.470 -0.000 0.000 0.271 80 S C 0.050 174.653 174.600 0.005 0.000 1.326 80 S CA -0.151 58.042 58.200 -0.010 0.000 1.024 80 S CB 2.562 65.749 63.200 -0.022 0.000 0.921 80 S HN 1.037 nan 8.310 nan 0.000 0.527 81 V N 1.936 121.860 119.914 0.016 0.000 2.448 81 V HA 0.585 4.705 4.120 -0.000 0.000 0.295 81 V C 0.081 176.205 176.094 0.049 0.000 1.025 81 V CA -0.641 61.677 62.300 0.031 0.000 0.859 81 V CB 1.700 33.541 31.823 0.029 0.000 0.988 81 V HN 1.005 nan 8.190 nan 0.000 0.431 82 S N 3.930 119.671 115.700 0.069 0.000 2.451 82 S HA 0.781 5.251 4.470 -0.000 0.000 0.301 82 S C -0.817 173.845 174.600 0.104 0.000 1.116 82 S CA -0.427 57.838 58.200 0.108 0.000 1.093 82 S CB 1.260 64.544 63.200 0.140 0.000 1.017 82 S HN 0.497 nan 8.310 nan 0.000 0.482 83 V N 5.269 125.250 119.914 0.111 0.000 2.588 83 V HA 0.619 4.739 4.120 -0.000 0.000 0.304 83 V C -0.707 175.449 176.094 0.103 0.000 1.042 83 V CA -0.673 61.686 62.300 0.099 0.000 0.877 83 V CB 1.874 33.744 31.823 0.078 0.000 0.996 83 V HN 0.713 nan 8.190 nan 0.000 0.425 84 V N 4.194 124.184 119.914 0.126 0.000 2.656 84 V HA 0.664 4.784 4.120 -0.000 0.000 0.307 84 V C -0.543 175.680 176.094 0.214 0.000 1.051 84 V CA -0.451 61.925 62.300 0.126 0.000 0.893 84 V CB 1.796 33.664 31.823 0.074 0.000 0.999 84 V HN 0.949 nan 8.190 nan 0.000 0.426 85 Q N 2.734 122.635 119.800 0.167 0.000 2.295 85 Q HA 0.669 5.009 4.340 -0.000 0.000 0.268 85 Q C -2.378 173.703 176.000 0.135 0.000 1.010 85 Q CA -0.394 55.517 55.803 0.181 0.000 0.856 85 Q CB 2.776 31.572 28.738 0.098 0.000 1.349 85 Q HN 0.573 nan 8.270 nan 0.000 0.412 86 V N 2.972 122.981 119.914 0.158 0.000 2.531 86 V HA 0.540 4.660 4.120 -0.000 0.000 0.301 86 V C -0.731 175.410 176.094 0.078 0.000 1.034 86 V CA -0.608 61.746 62.300 0.090 0.000 0.865 86 V CB 1.812 33.665 31.823 0.050 0.000 0.995 86 V HN 0.771 nan 8.190 nan 0.000 0.424 87 E N 2.667 122.912 120.200 0.074 0.000 2.293 87 E HA 0.439 4.789 4.350 -0.000 0.000 0.270 87 E C -0.349 176.309 176.600 0.096 0.000 0.879 87 E CA -0.799 55.642 56.400 0.070 0.000 0.756 87 E CB 1.400 31.139 29.700 0.065 0.000 1.208 87 E HN 0.776 nan 8.360 nan 0.000 0.428 88 N N 1.925 120.670 118.700 0.075 0.000 2.708 88 N HA -0.282 4.458 4.740 -0.000 0.000 0.251 88 N C 0.558 176.142 175.510 0.123 0.000 1.017 88 N CA 1.223 54.333 53.050 0.099 0.000 0.742 88 N CB -0.970 37.594 38.487 0.128 0.000 0.943 88 N HN 0.897 nan 8.380 nan 0.000 0.539 89 G N -2.943 105.843 108.800 -0.023 0.000 2.179 89 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 89 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 89 G C -0.047 174.540 174.900 -0.521 0.000 0.977 89 G CA 0.424 45.365 45.100 -0.265 0.000 0.641 89 G HN 0.412 nan 8.290 nan 0.000 0.533 90 F N -0.210 119.713 119.950 -0.045 0.000 2.551 90 F HA 0.665 5.192 4.527 0.000 0.000 0.316 90 F C 0.599 176.380 175.800 -0.031 0.000 1.089 90 F CA -1.080 56.895 58.000 -0.041 0.000 0.915 90 F CB 1.754 40.741 39.000 -0.020 0.000 1.186 90 F HN 0.071 nan 8.300 nan 0.000 0.456 91 M N 3.529 123.207 119.600 0.130 0.000 2.327 91 M HA 0.009 4.489 4.480 -0.000 0.000 0.353 91 M C 0.874 177.233 176.300 0.098 0.000 1.539 91 M CA 0.241 55.583 55.300 0.071 0.000 1.039 91 M CB 0.610 33.230 32.600 0.033 0.000 1.967 91 M HN 0.722 nan 8.290 nan 0.000 0.459 92 K N 3.805 124.253 120.400 0.080 0.000 2.242 92 K HA 0.184 4.504 4.320 -0.000 0.000 0.200 92 K C -0.358 176.277 176.600 0.059 0.000 1.050 92 K CA 1.160 57.488 56.287 0.069 0.000 0.981 92 K CB 0.654 33.192 32.500 0.064 0.000 0.795 92 K HN 0.791 nan 8.250 nan 0.000 0.477 93 Q N -1.151 118.686 119.800 0.061 0.000 2.340 93 Q HA 0.547 4.887 4.340 -0.000 0.000 0.276 93 Q C -0.905 175.126 176.000 0.052 0.000 1.048 93 Q CA -0.577 55.263 55.803 0.061 0.000 0.832 93 Q CB 2.447 31.224 28.738 0.065 0.000 1.373 93 Q HN 0.314 nan 8.270 nan 0.000 0.409 94 G N 1.143 109.980 108.800 0.061 0.000 2.325 94 G HA2 0.045 4.005 3.960 -0.000 0.000 0.285 94 G HA3 0.045 4.005 3.960 -0.000 0.000 0.285 94 G C -1.734 173.212 174.900 0.077 0.000 1.303 94 G CA -0.661 44.459 45.100 0.034 0.000 0.970 94 G HN 0.811 nan 8.290 nan 0.000 0.490 95 H N -0.647 118.444 119.070 0.035 0.000 2.949 95 H HA 0.735 5.291 4.556 -0.000 0.000 0.356 95 H C -0.364 174.976 175.328 0.021 0.000 1.212 95 H CA -0.917 55.152 56.048 0.036 0.000 1.136 95 H CB 1.165 30.953 29.762 0.042 0.000 1.869 95 H HN 0.692 nan 8.280 nan 0.000 0.556 96 R N 0.116 120.689 120.500 0.121 0.000 2.582 96 R HA 0.463 4.803 4.340 -0.000 0.000 0.271 96 R C 0.318 176.671 176.300 0.088 0.000 1.078 96 R CA 0.565 56.687 56.100 0.037 0.000 1.127 96 R CB 0.820 31.154 30.300 0.056 0.000 1.038 96 R HN 1.015 nan 8.270 nan 0.000 0.500 97 G N 1.333 110.092 108.800 -0.068 0.000 2.466 97 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.316 97 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.316 97 G C -1.433 173.354 174.900 -0.188 0.000 1.270 97 G CA -0.923 44.116 45.100 -0.101 0.000 0.982 97 G HN 0.576 nan 8.290 nan 0.000 0.506 98 W N 0.348 121.703 121.300 0.092 0.000 2.308 98 W HA 0.505 5.165 4.660 -0.000 0.000 0.324 98 W C 1.583 178.152 176.519 0.083 0.000 1.387 98 W CA -0.362 57.020 57.345 0.062 0.000 1.250 98 W CB 0.433 29.936 29.460 0.072 0.000 1.257 98 W HN 0.409 nan 8.180 nan 0.000 0.554 99 L N 4.906 126.251 121.223 0.203 0.000 2.592 99 L HA 0.129 4.469 4.340 -0.000 0.000 0.227 99 L C 0.312 177.272 176.870 0.149 0.000 1.127 99 L CA -0.127 54.760 54.840 0.078 0.000 0.884 99 L CB -0.777 41.238 42.059 -0.075 0.000 1.065 99 L HN 0.277 nan 8.230 nan 0.000 0.457 100 V N -5.067 114.971 119.914 0.207 0.000 2.962 100 V HA 0.487 4.607 4.120 -0.000 0.000 0.313 100 V C -0.940 175.231 176.094 0.128 0.000 1.099 100 V CA -1.087 61.291 62.300 0.129 0.000 0.971 100 V CB 2.357 34.219 31.823 0.066 0.000 1.028 100 V HN -0.095 nan 8.190 nan 0.000 0.430 101 D N 2.036 122.487 120.400 0.086 0.000 2.338 101 D HA 0.340 4.979 4.640 -0.000 0.000 0.255 101 D C 0.630 176.938 176.300 0.013 0.000 1.237 101 D CA 0.177 54.226 54.000 0.081 0.000 0.883 101 D CB 0.965 41.818 40.800 0.087 0.000 1.087 101 D HN 0.630 nan 8.370 nan 0.000 0.485 102 L N 2.621 123.835 121.223 -0.015 0.000 2.515 102 L HA 0.063 4.403 4.340 -0.000 0.000 0.223 102 L C 2.009 178.931 176.870 0.085 0.000 1.079 102 L CA 0.593 55.362 54.840 -0.118 0.000 0.857 102 L CB 0.001 41.850 42.059 -0.350 0.000 1.050 102 L HN 0.487 nan 8.230 nan 0.000 0.476 103 T N -3.757 110.924 114.554 0.212 0.000 3.046 103 T HA 0.401 4.751 4.350 -0.000 0.000 0.242 103 T C 1.328 176.192 174.700 0.274 0.000 1.018 103 T CA 0.561 62.884 62.100 0.372 0.000 1.131 103 T CB 0.510 69.546 68.868 0.280 0.000 0.904 103 T HN 0.349 nan 8.240 nan 0.000 0.459 104 G N 1.739 110.660 108.800 0.202 0.000 2.514 104 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.265 104 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.265 104 G C 0.499 175.514 174.900 0.191 0.000 1.150 104 G CA 0.321 45.531 45.100 0.183 0.000 0.959 104 G HN 0.449 nan 8.290 nan 0.000 0.556 105 E N -0.224 120.067 120.200 0.152 0.000 2.427 105 E HA 0.099 4.449 4.350 -0.000 0.000 0.196 105 E C 1.089 177.661 176.600 -0.047 0.000 1.028 105 E CA 0.069 56.512 56.400 0.071 0.000 0.864 105 E CB 0.055 29.818 29.700 0.104 0.000 0.813 105 E HN 0.248 nan 8.360 nan 0.000 0.514 106 L N 2.171 123.398 121.223 0.007 0.000 2.387 106 L HA 0.101 4.441 4.340 -0.000 0.000 0.267 106 L C -0.284 176.529 176.870 -0.095 0.000 1.197 106 L CA -0.232 54.569 54.840 -0.066 0.000 1.070 106 L CB -0.001 42.011 42.059 -0.079 0.000 1.349 106 L HN -0.217 nan 8.230 nan 0.000 0.422 107 V N 0.665 120.513 119.914 -0.109 0.000 3.096 107 V HA 0.941 5.061 4.120 -0.000 0.000 0.319 107 V C 0.966 177.009 176.094 -0.085 0.000 1.103 107 V CA -0.274 61.984 62.300 -0.072 0.000 1.016 107 V CB 1.136 32.935 31.823 -0.040 0.000 1.090 107 V HN 0.755 nan 8.190 nan 0.000 0.449 108 G N 0.031 108.801 108.800 -0.050 0.000 2.176 108 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.252 108 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.252 108 G C 0.146 174.989 174.900 -0.095 0.000 1.024 108 G CA 0.203 45.272 45.100 -0.051 0.000 0.755 108 G HN 1.134 nan 8.290 nan 0.000 0.507 109 C N -0.334 118.881 119.300 -0.142 0.000 2.345 109 C HA 0.825 5.285 4.460 -0.000 0.000 0.370 109 C C 1.046 175.949 174.990 -0.145 0.000 1.209 109 C CA -0.203 58.704 59.018 -0.185 0.000 2.133 109 C CB 1.931 29.470 27.740 -0.334 0.000 2.293 109 C HN 0.471 nan 8.230 nan 0.000 0.544 110 S N 1.837 117.464 115.700 -0.122 0.000 2.060 110 S HA 0.280 4.750 4.470 -0.000 0.000 0.156 110 S C -2.711 171.908 174.600 0.032 0.000 1.690 110 S CA -0.388 57.781 58.200 -0.051 0.000 1.238 110 S CB 0.143 63.277 63.200 -0.110 0.000 1.150 110 S HN 0.580 nan 8.310 nan 0.000 0.437 111 P HA -0.051 nan 4.420 nan 0.000 0.261 111 P C 0.095 177.437 177.300 0.070 0.000 1.173 111 P CA 0.034 63.091 63.100 -0.071 0.000 0.760 111 P CB 0.393 31.983 31.700 -0.183 0.000 0.783 112 V N 5.768 125.676 119.914 -0.010 0.000 2.493 112 V HA -0.047 4.073 4.120 -0.000 0.000 0.292 112 V C 1.217 177.333 176.094 0.036 0.000 1.016 112 V CA 0.605 62.856 62.300 -0.083 0.000 1.097 112 V CB 0.699 32.319 31.823 -0.338 0.000 0.947 112 V HN 0.425 nan 8.190 nan 0.000 0.479 113 V N 6.422 126.385 119.914 0.083 0.000 2.992 113 V HA 0.593 4.713 4.120 -0.000 0.000 0.250 113 V C 0.796 176.920 176.094 0.051 0.000 1.090 113 V CA 1.315 63.667 62.300 0.087 0.000 1.101 113 V CB 0.182 32.058 31.823 0.088 0.000 0.743 113 V HN 1.325 nan 8.190 nan 0.000 0.468 114 A N -0.498 122.365 122.820 0.073 0.000 2.544 114 A HA 0.677 4.997 4.320 -0.000 0.000 0.291 114 A C -1.165 176.508 177.584 0.149 0.000 1.055 114 A CA -0.424 51.657 52.037 0.074 0.000 0.651 114 A CB 1.151 20.168 19.000 0.028 0.000 1.296 114 A HN 0.240 nan 8.150 nan 0.000 0.431 115 E N -0.166 120.124 120.200 0.150 0.000 2.256 115 E HA 0.679 5.029 4.350 -0.000 0.000 0.268 115 E C -2.053 174.708 176.600 0.268 0.000 0.877 115 E CA -0.405 56.110 56.400 0.193 0.000 0.757 115 E CB 1.514 31.249 29.700 0.058 0.000 1.183 115 E HN 0.855 nan 8.360 nan 0.000 0.418 116 F N 2.926 122.977 119.950 0.167 0.000 2.596 116 F HA 0.487 5.014 4.527 -0.000 0.000 0.311 116 F C 0.544 176.417 175.800 0.122 0.000 1.116 116 F CA 0.198 58.251 58.000 0.089 0.000 0.957 116 F CB 2.010 40.995 39.000 -0.025 0.000 1.250 116 F HN 0.616 nan 8.300 nan 0.000 0.444 117 G N 2.981 111.297 108.800 -0.807 0.000 2.321 117 G HA2 0.106 4.066 3.960 -0.000 0.000 0.287 117 G HA3 0.106 4.066 3.960 -0.000 0.000 0.287 117 G C 1.133 175.810 174.900 -0.371 0.000 1.018 117 G CA 1.052 45.789 45.100 -0.604 0.000 0.855 117 G HN 2.384 nan 8.290 nan 0.000 0.507 118 G N -2.023 106.595 108.800 -0.303 0.000 2.176 118 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.253 118 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.253 118 G C 0.106 174.722 174.900 -0.475 0.000 0.979 118 G CA 0.755 45.632 45.100 -0.371 0.000 0.641 118 G HN 1.319 nan 8.290 nan 0.000 0.530 119 H N -0.196 118.818 119.070 -0.094 0.000 2.622 119 H HA 0.532 5.088 4.556 -0.000 0.000 0.363 119 H C 0.296 175.574 175.328 -0.083 0.000 1.151 119 H CA -0.645 55.286 56.048 -0.196 0.000 1.184 119 H CB 1.226 30.659 29.762 -0.547 0.000 1.643 119 H HN 0.212 nan 8.280 nan 0.000 0.531 120 R N 1.938 122.411 120.500 -0.045 0.000 2.297 120 R HA 0.300 4.640 4.340 -0.000 0.000 0.308 120 R C -0.848 175.377 176.300 -0.125 0.000 1.029 120 R CA -0.431 55.598 56.100 -0.118 0.000 0.929 120 R CB 0.830 30.847 30.300 -0.472 0.000 1.046 120 R HN 0.472 nan 8.270 nan 0.000 0.461 121 Y N 0.445 120.792 120.300 0.079 0.000 2.409 121 Y HA 0.444 4.994 4.550 -0.000 0.000 0.339 121 Y C 0.429 176.432 175.900 0.172 0.000 1.033 121 Y CA -0.783 57.415 58.100 0.163 0.000 1.094 121 Y CB 1.965 40.486 38.460 0.103 0.000 1.210 121 Y HN 0.610 nan 8.280 nan 0.000 0.456 122 A N 1.780 124.812 122.820 0.353 0.000 2.302 122 A HA 0.576 4.896 4.320 -0.000 0.000 0.285 122 A C 0.221 177.915 177.584 0.183 0.000 1.105 122 A CA -0.419 51.794 52.037 0.293 0.000 0.816 122 A CB 0.168 19.283 19.000 0.191 0.000 1.067 122 A HN 0.797 nan 8.150 nan 0.000 0.489 123 S N 0.803 116.595 115.700 0.154 0.000 2.652 123 S HA 0.791 5.261 4.470 -0.000 0.000 0.267 123 S C 0.763 175.430 174.600 0.111 0.000 1.201 123 S CA 0.230 58.511 58.200 0.137 0.000 0.996 123 S CB 0.463 63.771 63.200 0.180 0.000 1.054 123 S HN 2.713 nan 8.310 nan 0.000 0.561 124 G N -0.134 108.735 108.800 0.114 0.000 2.472 124 G HA2 0.005 3.965 3.960 -0.000 0.000 0.205 124 G HA3 0.005 3.965 3.960 -0.000 0.000 0.205 124 G C -0.651 174.289 174.900 0.067 0.000 1.270 124 G CA -0.179 44.977 45.100 0.092 0.000 0.974 124 G HN 1.294 nan 8.290 nan 0.000 0.542 125 M N 0.379 120.007 119.600 0.048 0.000 2.209 125 M HA 0.695 5.175 4.480 -0.000 0.000 0.355 125 M C -0.512 175.802 176.300 0.023 0.000 1.171 125 M CA -0.562 54.757 55.300 0.032 0.000 1.069 125 M CB 1.748 34.363 32.600 0.026 0.000 1.622 125 M HN 0.720 nan 8.290 nan 0.000 0.459 126 V N 7.089 127.012 119.914 0.015 0.000 2.409 126 V HA 0.471 4.591 4.120 -0.000 0.000 0.291 126 V C -0.240 175.854 176.094 -0.000 0.000 1.020 126 V CA -0.602 61.703 62.300 0.008 0.000 0.848 126 V CB 1.299 33.122 31.823 0.000 0.000 0.990 126 V HN 0.816 nan 8.190 nan 0.000 0.430 127 I N 4.857 125.432 120.570 0.009 0.000 2.336 127 I HA 0.400 4.570 4.170 -0.000 0.000 0.292 127 I C -0.466 175.662 176.117 0.018 0.000 0.991 127 I CA -0.639 60.672 61.300 0.019 0.000 1.227 127 I CB 1.999 40.019 38.000 0.034 0.000 1.366 127 I HN 0.290 nan 8.210 nan 0.000 0.466 128 V N 6.093 126.013 119.914 0.010 0.000 2.347 128 V HA 0.488 4.608 4.120 -0.000 0.000 0.280 128 V C 0.105 176.259 176.094 0.100 0.000 1.021 128 V CA -0.014 62.292 62.300 0.010 0.000 0.847 128 V CB 1.338 33.097 31.823 -0.106 0.000 0.990 128 V HN 0.888 nan 8.190 nan 0.000 0.444 129 T N 2.830 117.495 114.554 0.185 0.000 2.626 129 T HA 0.852 5.202 4.350 -0.000 0.000 0.299 129 T C -0.309 174.516 174.700 0.208 0.000 1.181 129 T CA 0.466 62.673 62.100 0.178 0.000 1.053 129 T CB 1.538 70.469 68.868 0.106 0.000 1.566 129 T HN 1.680 nan 8.240 nan 0.000 0.486 130 G N 0.783 109.651 108.800 0.114 0.000 2.371 130 G HA2 0.216 4.176 3.960 -0.000 0.000 0.663 130 G HA3 0.216 4.176 3.960 -0.000 0.000 0.663 130 G C -1.614 173.298 174.900 0.020 0.000 1.311 130 G CA -0.487 44.644 45.100 0.051 0.000 0.985 130 G HN 0.732 nan 8.290 nan 0.000 0.566 131 K N -0.557 119.829 120.400 -0.024 0.000 2.303 131 K HA 0.815 5.135 4.320 -0.000 0.000 0.233 131 K C 0.539 177.099 176.600 -0.067 0.000 1.046 131 K CA 0.176 56.447 56.287 -0.026 0.000 0.895 131 K CB 1.789 34.277 32.500 -0.020 0.000 1.220 131 K HN 2.356 nan 8.250 nan 0.000 0.470 132 G N 0.474 109.244 108.800 -0.051 0.000 2.549 132 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.404 132 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.404 132 G C -0.298 174.571 174.900 -0.052 0.000 1.292 132 G CA -0.599 44.459 45.100 -0.070 0.000 0.935 132 G HN 0.586 nan 8.290 nan 0.000 0.512 133 N N -0.003 118.664 118.700 -0.055 0.000 2.422 133 N HA 0.086 4.826 4.740 -0.000 0.000 0.181 133 N C 1.002 176.520 175.510 0.014 0.000 1.080 133 N CA 0.883 53.924 53.050 -0.015 0.000 0.893 133 N CB 0.195 38.677 38.487 -0.008 0.000 0.973 133 N HN 0.493 nan 8.380 nan 0.000 0.456 134 S N 0.581 116.243 115.700 -0.064 0.000 2.498 134 S HA 0.255 4.724 4.470 -0.000 0.000 0.281 134 S C 0.863 175.603 174.600 0.232 0.000 1.265 134 S CA -0.626 57.572 58.200 -0.004 0.000 1.071 134 S CB 0.718 63.621 63.200 -0.495 0.000 0.894 134 S HN 0.272 nan 8.310 nan 0.000 0.491 135 G N 2.745 111.780 108.800 0.392 0.000 2.378 135 G HA2 0.183 4.143 3.960 -0.000 0.000 0.255 135 G HA3 0.183 4.143 3.960 -0.000 0.000 0.255 135 G C 0.575 175.737 174.900 0.437 0.000 1.270 135 G CA -0.563 44.762 45.100 0.374 0.000 0.876 135 G HN 0.730 nan 8.290 nan 0.000 0.521 136 K N 1.496 122.090 120.400 0.323 0.000 2.076 136 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 136 K C 2.680 179.326 176.600 0.076 0.000 1.051 136 K CA 1.251 57.655 56.287 0.195 0.000 0.949 136 K CB -0.098 32.514 32.500 0.186 0.000 0.726 136 K HN 0.453 nan 8.250 nan 0.000 0.443 137 T N 1.938 116.570 114.554 0.131 0.000 2.684 137 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 137 T C -1.084 173.731 174.700 0.191 0.000 1.036 137 T CA 1.331 63.525 62.100 0.158 0.000 1.148 137 T CB -0.792 68.188 68.868 0.187 0.000 0.863 137 T HN 0.087 nan 8.240 nan 0.000 0.436 138 P HA -0.000 nan 4.420 nan 0.000 0.218 138 P C 1.646 178.951 177.300 0.009 0.000 1.149 138 P CA 0.469 63.666 63.100 0.162 0.000 0.817 138 P CB -0.095 31.772 31.700 0.278 0.000 0.785 139 L N 0.399 121.566 121.223 -0.094 0.000 2.072 139 L HA -0.079 4.261 4.340 -0.000 0.000 0.205 139 L C 2.085 178.749 176.870 -0.344 0.000 1.079 139 L CA 2.036 56.669 54.840 -0.345 0.000 0.752 139 L CB -1.264 40.350 42.059 -0.743 0.000 0.906 139 L HN -0.062 nan 8.230 nan 0.000 0.436 140 V N -2.676 117.077 119.914 -0.269 0.000 2.407 140 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 140 V C 2.533 178.381 176.094 -0.411 0.000 1.055 140 V CA 1.507 63.614 62.300 -0.321 0.000 1.049 140 V CB -1.235 30.428 31.823 -0.265 0.000 0.662 140 V HN 0.450 nan 8.190 nan 0.000 0.455 141 H N 0.972 119.910 119.070 -0.221 0.000 2.389 141 H HA 0.135 4.691 4.556 -0.000 0.000 0.299 141 H C 2.519 177.598 175.328 -0.415 0.000 1.081 141 H CA 1.868 57.748 56.048 -0.280 0.000 1.345 141 H CB -0.174 29.563 29.762 -0.041 0.000 1.393 141 H HN 0.580 nan 8.280 nan 0.000 0.520 142 A N 1.123 123.818 122.820 -0.208 0.000 1.930 142 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 142 A C 2.612 179.933 177.584 -0.438 0.000 1.175 142 A CA 0.656 52.529 52.037 -0.274 0.000 0.627 142 A CB -0.700 18.162 19.000 -0.231 0.000 0.815 142 A HN 0.288 nan 8.150 nan 0.000 0.443 143 L N -0.731 120.209 121.223 -0.471 0.000 2.056 143 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 143 L C 2.679 179.195 176.870 -0.591 0.000 1.078 143 L CA 1.467 55.986 54.840 -0.535 0.000 0.749 143 L CB -0.829 40.960 42.059 -0.450 0.000 0.901 143 L HN 0.495 nan 8.230 nan 0.000 0.433 144 G N -0.845 107.548 108.800 -0.679 0.000 2.440 144 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 144 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 144 G C 1.494 175.903 174.900 -0.818 0.000 1.154 144 G CA 0.566 45.145 45.100 -0.869 0.000 0.767 144 G HN 0.317 nan 8.290 nan 0.000 0.552 145 E N 0.976 120.704 120.200 -0.785 0.000 2.107 145 E HA -0.000 4.350 4.350 -0.000 0.000 0.191 145 E C 2.821 179.222 176.600 -0.331 0.000 0.982 145 E CA 1.016 57.216 56.400 -0.333 0.000 0.809 145 E CB -0.279 29.327 29.700 -0.156 0.000 0.756 145 E HN 0.282 nan 8.360 nan 0.000 0.459 146 A N 1.321 123.808 122.820 -0.555 0.000 1.877 146 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 146 A C 2.396 179.610 177.584 -0.616 0.000 1.186 146 A CA 1.263 52.779 52.037 -0.868 0.000 0.620 146 A CB -0.675 17.298 19.000 -1.713 0.000 0.822 146 A HN 0.293 nan 8.150 nan 0.000 0.443 147 L N -0.805 120.098 121.223 -0.533 0.000 2.313 147 L HA 0.000 4.340 4.340 -0.000 0.000 0.214 147 L C 2.685 179.442 176.870 -0.188 0.000 1.119 147 L CA 0.698 55.339 54.840 -0.331 0.000 0.809 147 L CB -0.794 41.063 42.059 -0.336 0.000 0.933 147 L HN 0.471 nan 8.230 nan 0.000 0.449 148 G N -0.217 108.479 108.800 -0.173 0.000 2.408 148 G HA2 0.091 4.051 3.960 -0.000 0.000 0.217 148 G HA3 0.091 4.051 3.960 -0.000 0.000 0.217 148 G C 1.334 176.205 174.900 -0.049 0.000 1.150 148 G CA 0.851 45.907 45.100 -0.073 0.000 0.776 148 G HN 0.510 nan 8.290 nan 0.000 0.542 149 G N 0.610 109.377 108.800 -0.055 0.000 2.815 149 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.326 149 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.326 149 G C 1.284 176.192 174.900 0.013 0.000 1.191 149 G CA 1.076 46.174 45.100 -0.004 0.000 0.965 149 G HN 0.532 nan 8.290 nan 0.000 0.564 150 K N 1.474 121.882 120.400 0.014 0.000 2.365 150 K HA 0.148 4.468 4.320 -0.000 0.000 0.197 150 K C 0.030 176.640 176.600 0.015 0.000 1.042 150 K CA 0.745 57.043 56.287 0.017 0.000 0.987 150 K CB 0.119 32.630 32.500 0.018 0.000 0.779 150 K HN 0.474 nan 8.250 nan 0.000 0.484 151 D N 1.165 121.570 120.400 0.009 0.000 2.228 151 D HA 0.158 4.798 4.640 -0.000 0.000 0.247 151 D C -0.340 175.977 176.300 0.029 0.000 0.995 151 D CA -0.359 53.649 54.000 0.014 0.000 0.903 151 D CB 1.466 42.266 40.800 -0.001 0.000 1.205 151 D HN -0.137 nan 8.370 nan 0.000 0.459 152 K N 0.700 121.113 120.400 0.020 0.000 2.258 152 K HA 0.161 4.481 4.320 -0.000 0.000 0.264 152 K C -0.240 176.362 176.600 0.003 0.000 1.007 152 K CA -0.295 55.984 56.287 -0.012 0.000 0.941 152 K CB 0.460 32.907 32.500 -0.089 0.000 0.966 152 K HN 0.413 nan 8.250 nan 0.000 0.480 153 Y N -1.103 119.134 120.300 -0.104 0.000 2.453 153 Y HA 0.622 5.172 4.550 -0.000 0.000 0.326 153 Y C -0.432 175.354 175.900 -0.190 0.000 1.186 153 Y CA -1.504 56.513 58.100 -0.138 0.000 1.200 153 Y CB 0.845 39.226 38.460 -0.131 0.000 1.247 153 Y HN 0.484 nan 8.280 nan 0.000 0.482 154 A N 1.648 124.373 122.820 -0.158 0.000 2.301 154 A HA 0.668 4.988 4.320 -0.000 0.000 0.312 154 A C -0.573 176.955 177.584 -0.094 0.000 1.182 154 A CA -0.628 51.232 52.037 -0.296 0.000 0.826 154 A CB 0.236 19.007 19.000 -0.381 0.000 1.134 154 A HN 0.807 nan 8.150 nan 0.000 0.501 155 T N 2.079 116.556 114.554 -0.129 0.000 2.786 155 T HA 0.484 4.834 4.350 -0.000 0.000 0.283 155 T C -0.586 174.091 174.700 -0.038 0.000 0.992 155 T CA -0.258 61.831 62.100 -0.019 0.000 0.954 155 T CB 1.066 69.961 68.868 0.045 0.000 0.934 155 T HN 0.396 nan 8.240 nan 0.000 0.440 156 V N 5.074 124.989 119.914 0.002 0.000 2.370 156 V HA 0.467 4.587 4.120 -0.000 0.000 0.283 156 V C 0.228 176.366 176.094 0.074 0.000 1.023 156 V CA -0.806 61.516 62.300 0.036 0.000 0.857 156 V CB 1.209 33.070 31.823 0.064 0.000 0.985 156 V HN 0.703 nan 8.190 nan 0.000 0.443 157 R N 4.025 124.515 120.500 -0.017 0.000 2.460 157 R HA 0.717 5.057 4.340 -0.000 0.000 0.303 157 R C -1.344 174.978 176.300 0.037 0.000 0.968 157 R CA -0.478 55.518 56.100 -0.173 0.000 0.889 157 R CB 2.034 31.856 30.300 -0.797 0.000 1.123 157 R HN 0.601 nan 8.270 nan 0.000 0.455 158 F N -0.085 119.849 119.950 -0.027 0.000 2.650 158 F HA 0.371 4.898 4.527 -0.000 0.000 0.310 158 F C 0.361 176.206 175.800 0.074 0.000 1.112 158 F CA -0.084 57.874 58.000 -0.070 0.000 0.986 158 F CB 1.969 40.596 39.000 -0.622 0.000 1.285 158 F HN 0.691 nan 8.300 nan 0.000 0.440 159 G N 3.074 111.424 108.800 -0.749 0.000 2.283 159 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.280 159 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.280 159 G C -0.460 174.259 174.900 -0.302 0.000 1.029 159 G CA 0.427 45.124 45.100 -0.670 0.000 0.840 159 G HN 0.571 nan 8.290 nan 0.000 0.505 160 E N -0.290 119.749 120.200 -0.269 0.000 2.212 160 E HA 0.388 4.738 4.350 -0.000 0.000 0.268 160 E C -2.185 174.153 176.600 -0.437 0.000 0.902 160 E CA -2.104 54.011 56.400 -0.475 0.000 0.779 160 E CB 2.089 31.244 29.700 -0.908 0.000 1.172 160 E HN 0.086 nan 8.360 nan 0.000 0.409 161 P HA 0.198 nan 4.420 nan 0.000 0.228 161 P C -0.472 176.706 177.300 -0.204 0.000 1.748 161 P CA 0.211 63.192 63.100 -0.200 0.000 0.909 161 P CB -0.053 31.564 31.700 -0.139 0.000 1.882 162 L N -0.257 120.791 121.223 -0.292 0.000 2.333 162 L HA 0.416 4.756 4.340 -0.000 0.000 0.263 162 L C 0.796 177.668 176.870 0.003 0.000 1.014 162 L CA -1.198 53.527 54.840 -0.192 0.000 0.820 162 L CB 1.908 43.764 42.059 -0.340 0.000 1.352 162 L HN -0.053 nan 8.230 nan 0.000 0.421 163 S N 0.003 115.736 115.700 0.054 0.000 2.558 163 S HA 0.249 4.719 4.470 -0.000 0.000 0.293 163 S C 1.096 175.801 174.600 0.174 0.000 1.292 163 S CA 0.151 58.406 58.200 0.091 0.000 1.063 163 S CB 0.694 63.927 63.200 0.055 0.000 0.831 163 S HN 1.166 nan 8.310 nan 0.000 0.499 164 G N 1.576 110.451 108.800 0.125 0.000 2.168 164 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.257 164 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.257 164 G C -0.161 174.815 174.900 0.128 0.000 0.997 164 G CA 0.565 45.727 45.100 0.103 0.000 0.708 164 G HN 0.862 nan 8.290 nan 0.000 0.520 165 Y N 0.442 120.746 120.300 0.006 0.000 2.336 165 Y HA 0.398 4.948 4.550 -0.000 0.000 0.335 165 Y C 0.876 176.784 175.900 0.012 0.000 1.046 165 Y CA -0.388 57.717 58.100 0.008 0.000 1.198 165 Y CB 0.861 39.305 38.460 -0.026 0.000 1.182 165 Y HN 0.290 nan 8.280 nan 0.000 0.502 166 N N 0.902 119.683 118.700 0.134 0.000 2.530 166 N HA 0.069 4.809 4.740 -0.000 0.000 0.273 166 N C 0.299 175.902 175.510 0.155 0.000 1.173 166 N CA 0.315 53.461 53.050 0.160 0.000 0.967 166 N CB 0.830 39.435 38.487 0.197 0.000 1.109 166 N HN 0.680 nan 8.380 nan 0.000 0.453 167 T N -1.806 112.815 114.554 0.112 0.000 3.144 167 T HA 0.157 4.506 4.350 -0.000 0.000 0.290 167 T C -0.289 174.546 174.700 0.225 0.000 0.966 167 T CA -0.530 61.530 62.100 -0.066 0.000 0.907 167 T CB -0.191 68.609 68.868 -0.114 0.000 1.152 167 T HN 0.427 nan 8.240 nan 0.000 0.532 168 D N 0.971 121.588 120.400 0.362 0.000 2.347 168 D HA 0.239 4.879 4.640 -0.000 0.000 0.235 168 D C 0.524 177.108 176.300 0.473 0.000 1.149 168 D CA -0.842 53.375 54.000 0.361 0.000 0.850 168 D CB 0.810 41.746 40.800 0.227 0.000 1.061 168 D HN 0.084 nan 8.370 nan 0.000 0.487 169 F N 4.875 125.042 119.950 0.363 0.000 2.147 169 F HA -0.282 4.245 4.527 -0.000 0.000 0.301 169 F C 1.561 177.454 175.800 0.154 0.000 1.084 169 F CA 1.556 59.679 58.000 0.205 0.000 1.268 169 F CB 0.108 39.231 39.000 0.205 0.000 1.009 169 F HN 0.361 nan 8.300 nan 0.000 0.486 170 N N -0.047 118.802 118.700 0.248 0.000 2.309 170 N HA -0.109 4.631 4.740 -0.000 0.000 0.182 170 N C 1.957 177.484 175.510 0.029 0.000 1.018 170 N CA 1.283 54.408 53.050 0.126 0.000 0.876 170 N CB -0.512 38.096 38.487 0.202 0.000 0.972 170 N HN 0.256 nan 8.380 nan 0.000 0.434 171 V N 0.653 120.610 119.914 0.073 0.000 2.453 171 V HA -0.136 3.984 4.120 -0.000 0.000 0.247 171 V C 1.909 178.007 176.094 0.007 0.000 1.048 171 V CA 0.883 63.219 62.300 0.060 0.000 1.049 171 V CB -0.583 31.306 31.823 0.110 0.000 0.672 171 V HN 0.141 nan 8.190 nan 0.000 0.457 172 F N 1.872 121.660 119.950 -0.269 0.000 2.069 172 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 172 F C 2.315 177.827 175.800 -0.480 0.000 1.113 172 F CA 2.260 59.974 58.000 -0.477 0.000 1.214 172 F CB -0.655 37.729 39.000 -1.027 0.000 0.978 172 F HN 0.115 nan 8.300 nan 0.000 0.474 173 V N -1.774 117.738 119.914 -0.671 0.000 2.626 173 V HA -0.210 3.910 4.120 -0.000 0.000 0.252 173 V C 2.193 178.062 176.094 -0.375 0.000 1.067 173 V CA 2.178 64.096 62.300 -0.636 0.000 1.081 173 V CB -0.989 30.569 31.823 -0.442 0.000 0.686 173 V HN 0.467 nan 8.190 nan 0.000 0.468 174 D N 0.614 120.893 120.400 -0.202 0.000 2.123 174 D HA -0.198 4.442 4.640 -0.000 0.000 0.200 174 D C 1.746 177.912 176.300 -0.222 0.000 0.976 174 D CA 1.657 55.612 54.000 -0.075 0.000 0.831 174 D CB -0.003 40.832 40.800 0.059 0.000 0.974 174 D HN 0.477 nan 8.370 nan 0.000 0.469 175 D N 0.452 120.730 120.400 -0.203 0.000 2.117 175 D HA -0.093 4.546 4.640 -0.000 0.000 0.197 175 D C 2.317 178.457 176.300 -0.268 0.000 0.987 175 D CA 0.439 54.330 54.000 -0.183 0.000 0.829 175 D CB -0.187 40.551 40.800 -0.103 0.000 0.961 175 D HN 0.372 nan 8.370 nan 0.000 0.460 176 I N 1.164 121.487 120.570 -0.413 0.000 2.179 176 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 176 I C 2.509 178.404 176.117 -0.370 0.000 1.088 176 I CA 1.015 62.061 61.300 -0.422 0.000 1.357 176 I CB -0.209 37.419 38.000 -0.619 0.000 1.051 176 I HN -0.081 nan 8.210 nan 0.000 0.409 177 A N 0.904 123.428 122.820 -0.493 0.000 1.883 177 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 177 A C 2.431 179.696 177.584 -0.532 0.000 1.186 177 A CA 2.112 53.768 52.037 -0.635 0.000 0.624 177 A CB -0.735 17.571 19.000 -1.157 0.000 0.822 177 A HN 0.404 nan 8.150 nan 0.000 0.444 178 R N -0.372 119.835 120.500 -0.488 0.000 2.081 178 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 178 R C 2.239 178.483 176.300 -0.093 0.000 1.131 178 R CA 1.545 57.483 56.100 -0.270 0.000 0.960 178 R CB -0.447 29.747 30.300 -0.176 0.000 0.856 178 R HN 0.414 nan 8.270 nan 0.000 0.436 179 A N 0.995 123.769 122.820 -0.076 0.000 1.902 179 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 179 A C 2.228 179.877 177.584 0.108 0.000 1.181 179 A CA 1.609 53.682 52.037 0.060 0.000 0.623 179 A CB -0.426 18.562 19.000 -0.020 0.000 0.818 179 A HN 0.390 nan 8.150 nan 0.000 0.443 180 M N -0.889 118.732 119.600 0.036 0.000 2.296 180 M HA -0.003 4.477 4.480 -0.000 0.000 0.265 180 M C 1.847 178.286 176.300 0.232 0.000 1.064 180 M CA 0.991 56.384 55.300 0.155 0.000 1.109 180 M CB -0.339 32.340 32.600 0.133 0.000 1.396 180 M HN 0.337 nan 8.290 nan 0.000 0.430 181 L N -0.519 120.776 121.223 0.120 0.000 2.313 181 L HA -0.149 4.191 4.340 -0.000 0.000 0.214 181 L C 1.945 178.832 176.870 0.028 0.000 1.119 181 L CA 1.056 55.965 54.840 0.115 0.000 0.809 181 L CB -0.109 41.964 42.059 0.023 0.000 0.933 181 L HN 0.378 nan 8.230 nan 0.000 0.449 182 Q N -2.337 117.471 119.800 0.013 0.000 2.211 182 Q HA 0.221 4.561 4.340 -0.000 0.000 0.242 182 Q C -0.316 175.433 176.000 -0.420 0.000 0.825 182 Q CA 0.031 55.716 55.803 -0.196 0.000 0.951 182 Q CB 1.170 29.723 28.738 -0.309 0.000 1.130 182 Q HN 0.426 nan 8.270 nan 0.000 0.496 183 H N -0.829 118.376 119.070 0.224 0.000 2.851 183 H HA 0.281 4.837 4.556 -0.000 0.000 0.372 183 H C -0.004 175.236 175.328 -0.146 0.000 1.158 183 H CA -0.475 55.615 56.048 0.070 0.000 1.159 183 H CB 2.018 31.771 29.762 -0.015 0.000 1.757 183 H HN -0.050 nan 8.280 nan 0.000 0.546 184 R N 1.186 121.298 120.500 -0.647 0.000 2.127 184 R HA 0.110 4.450 4.340 -0.000 0.000 0.217 184 R C -0.371 175.743 176.300 -0.312 0.000 1.074 184 R CA 0.636 56.139 56.100 -0.996 0.000 0.991 184 R CB 0.465 29.954 30.300 -1.351 0.000 0.895 184 R HN 0.234 nan 8.270 nan 0.000 0.450 185 V N 2.327 122.144 119.914 -0.163 0.000 2.444 185 V HA 0.399 4.519 4.120 -0.000 0.000 0.294 185 V C -0.539 175.551 176.094 -0.007 0.000 1.022 185 V CA -0.643 61.609 62.300 -0.079 0.000 0.850 185 V CB 1.691 33.465 31.823 -0.082 0.000 0.992 185 V HN 0.109 nan 8.190 nan 0.000 0.426 186 I N 4.694 125.257 120.570 -0.012 0.000 2.545 186 I HA 0.567 4.737 4.170 -0.000 0.000 0.292 186 I C -0.738 175.368 176.117 -0.020 0.000 1.040 186 I CA -0.946 60.356 61.300 0.004 0.000 1.068 186 I CB 2.441 40.443 38.000 0.003 0.000 1.251 186 I HN 0.251 nan 8.210 nan 0.000 0.424 187 V N 6.853 126.768 119.914 0.002 0.000 2.417 187 V HA 0.470 4.590 4.120 -0.000 0.000 0.291 187 V C -0.151 175.933 176.094 -0.016 0.000 1.024 187 V CA -0.442 61.823 62.300 -0.059 0.000 0.861 187 V CB 2.015 33.752 31.823 -0.143 0.000 0.985 187 V HN 0.462 nan 8.190 nan 0.000 0.436 188 I N 4.059 124.634 120.570 0.007 0.000 2.355 188 I HA 0.355 4.524 4.170 -0.000 0.000 0.288 188 I C -0.614 175.565 176.117 0.103 0.000 0.999 188 I CA -0.333 61.029 61.300 0.103 0.000 1.163 188 I CB 1.584 39.685 38.000 0.169 0.000 1.316 188 I HN 0.499 nan 8.210 nan 0.000 0.454 189 D N 5.771 126.251 120.400 0.135 0.000 2.396 189 D HA 0.255 4.895 4.640 -0.000 0.000 0.225 189 D C -0.354 176.075 176.300 0.216 0.000 1.121 189 D CA 0.443 54.539 54.000 0.160 0.000 0.853 189 D CB 0.923 41.855 40.800 0.219 0.000 1.043 189 D HN 0.508 nan 8.370 nan 0.000 0.500 190 S N 3.200 118.999 115.700 0.166 0.000 3.285 190 S HA -0.173 4.297 4.470 -0.000 0.000 0.787 190 S C 0.203 174.911 174.600 0.180 0.000 0.607 190 S CA -0.449 57.838 58.200 0.145 0.000 1.506 190 S CB -0.979 62.286 63.200 0.110 0.000 1.010 190 S HN 0.480 nan 8.310 nan 0.000 0.914 191 L N 5.404 126.729 121.223 0.169 0.000 2.585 191 L HA 0.389 4.729 4.340 -0.000 0.000 0.226 191 L C 1.928 178.905 176.870 0.178 0.000 1.113 191 L CA 1.129 56.092 54.840 0.206 0.000 0.876 191 L CB -0.326 41.839 42.059 0.177 0.000 1.072 191 L HN 0.691 nan 8.230 nan 0.000 0.468 192 K N -0.266 120.208 120.400 0.124 0.000 2.107 192 K HA -0.233 4.087 4.320 -0.000 0.000 0.211 192 K C 1.322 177.975 176.600 0.088 0.000 1.049 192 K CA 1.983 58.321 56.287 0.084 0.000 0.927 192 K CB -0.150 32.374 32.500 0.040 0.000 0.714 192 K HN 0.305 nan 8.250 nan 0.000 0.452 193 N N -0.003 118.753 118.700 0.094 0.000 2.515 193 N HA -0.077 4.663 4.740 -0.000 0.000 0.185 193 N C 1.408 177.070 175.510 0.254 0.000 1.109 193 N CA 0.628 53.739 53.050 0.102 0.000 0.903 193 N CB 0.299 38.726 38.487 -0.100 0.000 0.969 193 N HN 0.183 nan 8.380 nan 0.000 0.450 194 V N -2.291 117.807 119.914 0.307 0.000 2.725 194 V HA 0.166 4.286 4.120 -0.000 0.000 0.247 194 V C 1.016 177.222 176.094 0.188 0.000 1.058 194 V CA 0.523 63.010 62.300 0.312 0.000 1.080 194 V CB 0.012 32.065 31.823 0.384 0.000 0.713 194 V HN -0.107 nan 8.190 nan 0.000 0.465 208 S N 5.072 120.739 115.700 -0.056 0.000 2.589 208 S HA 0.289 4.759 4.470 -0.000 0.000 0.265 208 S C 1.112 175.681 174.600 -0.052 0.000 1.342 208 S CA -0.155 57.990 58.200 -0.093 0.000 1.005 208 S CB 1.704 64.788 63.200 -0.194 0.000 0.909 208 S HN 0.839 nan 8.310 nan 0.000 0.555 209 R N 1.147 121.625 120.500 -0.038 0.000 2.083 209 R HA -0.075 4.265 4.340 -0.000 0.000 0.237 209 R C 2.408 178.754 176.300 0.078 0.000 1.137 209 R CA 1.760 57.883 56.100 0.039 0.000 0.951 209 R CB -1.302 29.011 30.300 0.022 0.000 0.851 209 R HN 0.901 nan 8.270 nan 0.000 0.434 210 G N -0.274 108.503 108.800 -0.040 0.000 2.418 210 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 210 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 210 G C 1.486 176.410 174.900 0.041 0.000 1.158 210 G CA 0.778 45.887 45.100 0.015 0.000 0.771 210 G HN 0.485 nan 8.290 nan 0.000 0.545 211 A N 0.352 123.024 122.820 -0.247 0.000 1.902 211 A HA 0.040 4.360 4.320 -0.000 0.000 0.217 211 A C 2.188 179.865 177.584 0.155 0.000 1.181 211 A CA 1.626 53.668 52.037 0.008 0.000 0.623 211 A CB -0.564 18.400 19.000 -0.059 0.000 0.818 211 A HN 0.411 nan 8.150 nan 0.000 0.443 212 F N 1.176 121.135 119.950 0.015 0.000 2.146 212 F HA -0.149 4.378 4.527 0.000 0.000 0.298 212 F C 1.729 177.565 175.800 0.060 0.000 1.096 212 F CA 1.942 59.965 58.000 0.037 0.000 1.275 212 F CB -0.144 38.865 39.000 0.015 0.000 1.008 212 F HN 0.228 nan 8.300 nan 0.000 0.480 213 D N 0.426 120.897 120.400 0.120 0.000 2.117 213 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 213 D C 2.262 178.553 176.300 -0.015 0.000 0.987 213 D CA 1.288 55.314 54.000 0.043 0.000 0.829 213 D CB -0.704 40.173 40.800 0.129 0.000 0.961 213 D HN 0.303 nan 8.370 nan 0.000 0.460 214 L N 0.735 122.003 121.223 0.074 0.000 1.989 214 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 214 L C 2.101 178.963 176.870 -0.013 0.000 1.071 214 L CA 1.400 56.273 54.840 0.056 0.000 0.749 214 L CB -0.623 41.543 42.059 0.179 0.000 0.890 214 L HN 0.009 nan 8.230 nan 0.000 0.431 215 L N -0.387 120.817 121.223 -0.031 0.000 2.043 215 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 215 L C 2.721 179.511 176.870 -0.132 0.000 1.075 215 L CA 2.205 57.004 54.840 -0.070 0.000 0.752 215 L CB -1.940 40.066 42.059 -0.089 0.000 0.891 215 L HN 0.645 nan 8.230 nan 0.000 0.432 216 S N -2.240 113.316 115.700 -0.240 0.000 2.496 216 S HA -0.043 4.427 4.470 -0.000 0.000 0.224 216 S C 1.264 175.806 174.600 -0.096 0.000 0.996 216 S CA 0.512 58.585 58.200 -0.211 0.000 0.927 216 S CB 0.060 63.048 63.200 -0.355 0.000 0.774 216 S HN 0.386 nan 8.310 nan 0.000 0.524 217 D N 1.208 121.565 120.400 -0.071 0.000 2.394 217 D HA 0.243 4.883 4.640 -0.000 0.000 0.226 217 D C 1.772 178.061 176.300 -0.018 0.000 0.990 217 D CA 0.174 54.155 54.000 -0.031 0.000 0.902 217 D CB -0.371 40.409 40.800 -0.034 0.000 1.038 217 D HN 0.369 nan 8.370 nan 0.000 0.499 218 I N 1.626 122.176 120.570 -0.032 0.000 2.194 218 I HA -0.244 3.926 4.170 -0.000 0.000 0.246 218 I C 2.142 178.274 176.117 0.025 0.000 1.093 218 I CA 1.775 63.060 61.300 -0.024 0.000 1.355 218 I CB -0.087 37.889 38.000 -0.039 0.000 1.046 218 I HN 0.004 nan 8.210 nan 0.000 0.413 219 G N -0.141 108.674 108.800 0.026 0.000 2.446 219 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 219 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 219 G C 1.708 176.656 174.900 0.081 0.000 1.168 219 G CA 0.769 45.896 45.100 0.046 0.000 0.771 219 G HN 0.580 nan 8.290 nan 0.000 0.551 220 A N 0.394 123.265 122.820 0.085 0.000 1.929 220 A HA 0.130 4.450 4.320 -0.000 0.000 0.216 220 A C 2.469 180.189 177.584 0.227 0.000 1.176 220 A CA 1.629 53.745 52.037 0.130 0.000 0.628 220 A CB -0.325 18.744 19.000 0.114 0.000 0.816 220 A HN 0.376 nan 8.150 nan 0.000 0.444 221 M N -0.386 119.345 119.600 0.218 0.000 2.080 221 M HA -0.190 4.290 4.480 -0.000 0.000 0.260 221 M C 2.556 179.182 176.300 0.543 0.000 1.068 221 M CA 1.684 57.213 55.300 0.382 0.000 1.109 221 M CB -0.450 32.177 32.600 0.045 0.000 1.342 221 M HN 0.481 nan 8.290 nan 0.000 0.405 222 A N 0.233 123.232 122.820 0.298 0.000 1.873 222 A HA -0.020 4.300 4.320 -0.000 0.000 0.215 222 A C 2.368 180.109 177.584 0.262 0.000 1.186 222 A CA 1.844 54.041 52.037 0.267 0.000 0.616 222 A CB -1.040 18.057 19.000 0.161 0.000 0.823 222 A HN 0.499 nan 8.150 nan 0.000 0.442 223 A N -0.562 122.384 122.820 0.210 0.000 1.972 223 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 223 A C 2.400 180.126 177.584 0.236 0.000 1.169 223 A CA 2.101 54.244 52.037 0.177 0.000 0.635 223 A CB -0.739 18.323 19.000 0.105 0.000 0.810 223 A HN 0.452 nan 8.150 nan 0.000 0.446 224 S N -0.963 114.897 115.700 0.267 0.000 2.387 224 S HA -0.090 4.380 4.470 -0.000 0.000 0.226 224 S C 2.052 176.769 174.600 0.195 0.000 1.026 224 S CA 1.413 59.767 58.200 0.256 0.000 0.972 224 S CB -0.212 63.110 63.200 0.203 0.000 0.814 224 S HN 0.652 nan 8.310 nan 0.000 0.477 225 R N 1.014 121.571 120.500 0.094 0.000 2.119 225 R HA 0.094 4.434 4.340 -0.000 0.000 0.222 225 R C 1.359 177.742 176.300 0.138 0.000 1.088 225 R CA 1.427 57.471 56.100 -0.092 0.000 0.984 225 R CB -0.470 29.880 30.300 0.083 0.000 0.884 225 R HN 0.401 nan 8.270 nan 0.000 0.447 226 G N -1.049 107.998 108.800 0.412 0.000 2.159 226 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.227 226 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.227 226 G C 0.266 175.427 174.900 0.435 0.000 0.986 226 G CA 0.116 45.550 45.100 0.555 0.000 0.651 226 G HN 0.596 nan 8.290 nan 0.000 0.523 227 C N -0.810 118.716 119.300 0.378 0.000 2.335 227 C HA 0.917 5.377 4.460 -0.000 0.000 0.363 227 C C 0.750 175.825 174.990 0.142 0.000 1.198 227 C CA -0.899 58.254 59.018 0.225 0.000 2.279 227 C CB 1.743 29.642 27.740 0.265 0.000 2.334 227 C HN 1.003 nan 8.230 nan 0.000 0.559 228 V N 1.811 121.760 119.914 0.059 0.000 2.495 228 V HA 0.690 4.810 4.120 -0.000 0.000 0.298 228 V C -0.674 175.429 176.094 0.016 0.000 1.031 228 V CA -0.265 62.062 62.300 0.044 0.000 0.871 228 V CB 1.872 33.708 31.823 0.021 0.000 0.988 228 V HN 0.912 nan 8.190 nan 0.000 0.432 229 V N 8.184 128.110 119.914 0.019 0.000 2.357 229 V HA 0.496 4.616 4.120 -0.000 0.000 0.284 229 V C -0.104 175.980 176.094 -0.017 0.000 1.018 229 V CA -0.347 61.953 62.300 -0.000 0.000 0.841 229 V CB 1.457 33.285 31.823 0.007 0.000 0.991 229 V HN 0.720 nan 8.190 nan 0.000 0.437 230 I N 4.872 125.412 120.570 -0.049 0.000 2.307 230 I HA 0.641 4.811 4.170 -0.000 0.000 0.287 230 I C 0.451 176.532 176.117 -0.059 0.000 1.054 230 I CA -0.144 61.109 61.300 -0.078 0.000 1.218 230 I CB 1.208 39.115 38.000 -0.156 0.000 1.398 230 I HN 0.641 nan 8.210 nan 0.000 0.475 231 A N 4.839 127.647 122.820 -0.021 0.000 2.303 231 A HA 0.701 5.021 4.320 -0.000 0.000 0.320 231 A C 0.132 177.729 177.584 0.021 0.000 1.192 231 A CA -0.554 51.495 52.037 0.020 0.000 0.821 231 A CB 0.952 19.989 19.000 0.061 0.000 1.188 231 A HN 0.671 nan 8.150 nan 0.000 0.492 232 S N 1.588 117.308 115.700 0.033 0.000 2.565 232 S HA 0.669 5.139 4.470 -0.000 0.000 0.274 232 S C -0.575 174.071 174.600 0.076 0.000 1.309 232 S CA -0.447 57.780 58.200 0.046 0.000 1.043 232 S CB 1.096 64.328 63.200 0.052 0.000 0.939 232 S HN 1.203 nan 8.310 nan 0.000 0.504 233 L N 2.225 123.496 121.223 0.080 0.000 2.516 233 L HA 0.570 4.910 4.340 -0.000 0.000 0.267 233 L C -1.650 175.269 176.870 0.082 0.000 0.957 233 L CA -0.461 54.429 54.840 0.082 0.000 0.860 233 L CB 1.840 43.946 42.059 0.079 0.000 1.265 233 L HN 0.795 nan 8.230 nan 0.000 0.403 234 N N 5.948 124.692 118.700 0.072 0.000 2.425 234 N HA 0.556 5.296 4.740 -0.000 0.000 0.268 234 N C -1.985 173.556 175.510 0.052 0.000 0.991 234 N CA -1.264 51.825 53.050 0.064 0.000 0.931 234 N CB 1.730 40.250 38.487 0.055 0.000 1.130 234 N HN 0.407 nan 8.380 nan 0.000 0.493 235 P HA -0.046 nan 4.420 nan 0.000 0.214 235 P C -0.329 176.989 177.300 0.029 0.000 1.162 235 P CA 0.755 63.879 63.100 0.039 0.000 0.871 235 P CB -0.253 31.468 31.700 0.035 0.000 0.783 236 T N -1.052 113.517 114.554 0.025 0.000 2.417 236 T HA -0.028 4.322 4.350 -0.000 0.000 0.202 236 T C 0.312 175.022 174.700 0.016 0.000 1.204 236 T CA 0.613 62.723 62.100 0.018 0.000 3.616 236 T CB -1.560 67.317 68.868 0.016 0.000 0.734 236 T HN 0.191 nan 8.240 nan 0.000 0.256 237 S N 2.998 118.707 115.700 0.015 0.000 2.908 237 S HA 0.108 4.578 4.470 -0.000 0.000 0.140 237 S C -0.226 174.382 174.600 0.013 0.000 0.890 237 S CA -0.842 57.366 58.200 0.013 0.000 0.995 237 S CB -0.464 62.746 63.200 0.017 0.000 1.660 237 S HN 0.707 nan 8.310 nan 0.000 0.507 238 N N 3.576 122.282 118.700 0.009 0.000 2.718 238 N HA -0.015 4.725 4.740 -0.000 0.000 0.315 238 N C -0.613 174.902 175.510 0.009 0.000 1.191 238 N CA 0.725 53.780 53.050 0.008 0.000 1.172 238 N CB -0.048 38.443 38.487 0.005 0.000 1.441 238 N HN 0.609 nan 8.380 nan 0.000 0.519 239 D N 0.822 121.228 120.400 0.012 0.000 2.364 239 D HA 0.032 4.672 4.640 -0.000 0.000 0.251 239 D C 0.752 177.061 176.300 0.015 0.000 1.282 239 D CA -0.602 53.405 54.000 0.012 0.000 0.927 239 D CB 0.444 41.252 40.800 0.012 0.000 1.267 239 D HN 0.191 nan 8.370 nan 0.000 0.531 240 D N 1.853 122.261 120.400 0.014 0.000 2.347 240 D HA -0.265 4.375 4.640 -0.000 0.000 0.208 240 D C 1.273 177.585 176.300 0.019 0.000 0.994 240 D CA 0.481 54.490 54.000 0.016 0.000 0.924 240 D CB 0.478 41.285 40.800 0.013 0.000 0.892 240 D HN 0.300 nan 8.370 nan 0.000 0.471 241 K N 0.640 121.051 120.400 0.019 0.000 2.031 241 K HA 0.029 4.349 4.320 -0.000 0.000 0.205 241 K C 2.264 178.882 176.600 0.030 0.000 1.049 241 K CA 0.288 56.588 56.287 0.022 0.000 0.939 241 K CB -0.210 32.301 32.500 0.018 0.000 0.717 241 K HN 0.323 nan 8.250 nan 0.000 0.438 242 I N -0.073 120.515 120.570 0.029 0.000 2.585 242 I HA -0.146 4.024 4.170 -0.000 0.000 0.254 242 I C 2.008 178.147 176.117 0.038 0.000 1.129 242 I CA 0.406 61.728 61.300 0.037 0.000 1.455 242 I CB 0.085 38.106 38.000 0.034 0.000 1.111 242 I HN -0.171 nan 8.210 nan 0.000 0.433 243 V N 1.452 121.385 119.914 0.031 0.000 2.469 243 V HA -0.244 3.876 4.120 -0.000 0.000 0.251 243 V C 2.324 178.437 176.094 0.031 0.000 1.064 243 V CA 2.026 64.344 62.300 0.029 0.000 1.066 243 V CB -0.548 31.289 31.823 0.023 0.000 0.667 243 V HN 0.458 nan 8.190 nan 0.000 0.461 244 E N -0.540 119.679 120.200 0.032 0.000 2.216 244 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 244 E C 1.912 178.537 176.600 0.042 0.000 0.988 244 E CA 0.747 57.167 56.400 0.033 0.000 0.834 244 E CB -0.185 29.533 29.700 0.030 0.000 0.772 244 E HN 0.541 nan 8.360 nan 0.000 0.479 245 L N 0.402 121.654 121.223 0.048 0.000 2.217 245 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 245 L C 1.997 178.901 176.870 0.057 0.000 1.107 245 L CA 0.992 55.868 54.840 0.061 0.000 0.783 245 L CB -0.126 41.975 42.059 0.070 0.000 0.919 245 L HN -0.134 nan 8.230 nan 0.000 0.442 246 V N -0.750 119.195 119.914 0.050 0.000 2.488 246 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 246 V C 2.424 178.543 176.094 0.042 0.000 1.046 246 V CA 1.493 63.822 62.300 0.049 0.000 1.053 246 V CB -0.423 31.428 31.823 0.048 0.000 0.679 246 V HN 0.408 nan 8.190 nan 0.000 0.458 247 K N -0.180 120.242 120.400 0.037 0.000 2.148 247 K HA -0.176 4.144 4.320 -0.000 0.000 0.204 247 K C 2.134 178.752 176.600 0.030 0.000 1.050 247 K CA 1.229 57.535 56.287 0.031 0.000 0.942 247 K CB -0.025 32.491 32.500 0.026 0.000 0.724 247 K HN 0.282 nan 8.250 nan 0.000 0.446 248 E N 0.950 121.171 120.200 0.035 0.000 2.112 248 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 248 E C 1.702 178.319 176.600 0.029 0.000 0.979 248 E CA 1.128 57.549 56.400 0.034 0.000 0.814 248 E CB -0.046 29.682 29.700 0.046 0.000 0.762 248 E HN 0.254 nan 8.360 nan 0.000 0.460 249 A N -0.262 122.578 122.820 0.033 0.000 1.930 249 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 249 A C 2.358 179.957 177.584 0.024 0.000 1.175 249 A CA 1.696 53.749 52.037 0.027 0.000 0.627 249 A CB -0.493 18.530 19.000 0.039 0.000 0.815 249 A HN 0.247 nan 8.150 nan 0.000 0.443 250 S N -1.000 114.717 115.700 0.028 0.000 2.406 250 S HA -0.081 4.389 4.470 -0.000 0.000 0.228 250 S C 2.047 176.656 174.600 0.015 0.000 1.020 250 S CA 1.149 59.364 58.200 0.025 0.000 0.965 250 S CB -0.207 63.011 63.200 0.030 0.000 0.798 250 S HN 0.682 nan 8.310 nan 0.000 0.488 251 R N 0.959 121.468 120.500 0.015 0.000 2.057 251 R HA 0.098 4.437 4.340 -0.000 0.000 0.224 251 R C 1.582 177.886 176.300 0.005 0.000 1.136 251 R CA 1.525 57.630 56.100 0.009 0.000 0.968 251 R CB -0.138 30.169 30.300 0.013 0.000 0.863 251 R HN 0.258 nan 8.270 nan 0.000 0.433 252 S N -0.328 115.377 115.700 0.008 0.000 2.505 252 S HA 0.159 4.629 4.470 -0.000 0.000 0.216 252 S C 0.798 175.398 174.600 -0.000 0.000 1.018 252 S CA -0.059 58.144 58.200 0.005 0.000 0.911 252 S CB 0.400 63.607 63.200 0.011 0.000 0.818 252 S HN 0.452 nan 8.310 nan 0.000 0.497 253 N N 0.799 119.498 118.700 -0.002 0.000 2.236 253 N HA 0.199 4.939 4.740 -0.000 0.000 0.196 253 N C -0.568 174.942 175.510 0.001 0.000 1.114 253 N CA -0.059 52.986 53.050 -0.008 0.000 0.859 253 N CB 0.622 39.098 38.487 -0.019 0.000 0.982 253 N HN 0.027 nan 8.380 nan 0.000 0.493 254 S N -0.533 115.169 115.700 0.004 0.000 2.525 254 S HA 0.211 4.681 4.470 -0.000 0.000 0.290 254 S C 0.908 175.507 174.600 -0.002 0.000 1.152 254 S CA -0.628 57.576 58.200 0.006 0.000 1.072 254 S CB 1.984 65.189 63.200 0.008 0.000 1.027 254 S HN 0.048 nan 8.310 nan 0.000 0.500 255 T N 1.869 116.423 114.554 0.001 0.000 2.937 255 T HA 0.119 4.469 4.350 -0.000 0.000 0.260 255 T C 0.525 175.208 174.700 -0.029 0.000 1.051 255 T CA 0.689 62.781 62.100 -0.013 0.000 1.141 255 T CB 0.124 68.995 68.868 0.004 0.000 0.879 255 T HN 0.485 nan 8.240 nan 0.000 0.459 256 S N 0.040 115.734 115.700 -0.011 0.000 2.595 256 S HA 0.742 5.212 4.470 -0.000 0.000 0.281 256 S C -1.605 172.991 174.600 -0.007 0.000 1.117 256 S CA -0.779 57.410 58.200 -0.018 0.000 0.873 256 S CB 2.451 65.656 63.200 0.007 0.000 1.108 256 S HN 0.250 nan 8.310 nan 0.000 0.477 257 L N 2.099 123.313 121.223 -0.015 0.000 2.408 257 L HA 0.799 5.138 4.340 -0.000 0.000 0.268 257 L C -1.729 175.144 176.870 0.004 0.000 0.986 257 L CA -0.432 54.409 54.840 0.001 0.000 0.820 257 L CB 1.799 43.860 42.059 0.004 0.000 1.303 257 L HN 0.469 nan 8.230 nan 0.000 0.411 258 V N 6.521 126.453 119.914 0.030 0.000 2.376 258 V HA 0.513 4.632 4.120 -0.000 0.000 0.287 258 V C -0.397 175.819 176.094 0.203 0.000 1.015 258 V CA -0.381 61.956 62.300 0.061 0.000 0.834 258 V CB 1.408 33.206 31.823 -0.041 0.000 1.001 258 V HN 0.691 nan 8.190 nan 0.000 0.428 259 I N 4.229 124.960 120.570 0.269 0.000 2.608 259 I HA 0.598 4.768 4.170 -0.000 0.000 0.295 259 I C 0.583 176.850 176.117 0.250 0.000 1.049 259 I CA -0.277 61.198 61.300 0.292 0.000 1.063 259 I CB 2.453 40.524 38.000 0.117 0.000 1.248 259 I HN 0.729 nan 8.210 nan 0.000 0.424 260 S N 4.223 119.901 115.700 -0.036 0.000 2.572 260 S HA 0.365 4.835 4.470 -0.000 0.000 0.279 260 S C 0.201 174.601 174.600 -0.333 0.000 1.341 260 S CA -0.118 57.683 58.200 -0.666 0.000 1.043 260 S CB 1.089 63.707 63.200 -0.971 0.000 0.887 260 S HN 0.757 nan 8.310 nan 0.000 0.516 261 T N -0.927 113.412 114.554 -0.359 0.000 2.864 261 T HA 0.436 4.786 4.350 -0.000 0.000 0.276 261 T C 0.219 174.812 174.700 -0.177 0.000 1.006 261 T CA -0.563 61.421 62.100 -0.193 0.000 0.970 261 T CB 0.152 68.940 68.868 -0.132 0.000 1.420 261 T HN 0.406 nan 8.240 nan 0.000 0.601 262 D N -0.083 120.250 120.400 -0.111 0.000 2.219 262 D HA 0.078 4.718 4.640 -0.000 0.000 0.205 262 D C 0.508 176.756 176.300 -0.087 0.000 0.970 262 D CA 0.631 54.580 54.000 -0.085 0.000 0.851 262 D CB -0.262 40.506 40.800 -0.053 0.000 0.943 262 D HN 0.297 nan 8.370 nan 0.000 0.488 263 V N 2.318 122.175 119.914 -0.096 0.000 2.383 263 V HA 0.078 4.197 4.120 -0.000 0.000 0.275 263 V C -0.063 175.961 176.094 -0.116 0.000 1.036 263 V CA -0.886 61.368 62.300 -0.078 0.000 0.889 263 V CB 1.483 33.279 31.823 -0.045 0.000 0.985 263 V HN -0.076 nan 8.190 nan 0.000 0.459 264 D N 3.896 124.248 120.400 -0.079 0.000 2.493 264 D HA 0.340 4.980 4.640 -0.000 0.000 0.240 264 D C 1.231 177.504 176.300 -0.044 0.000 1.142 264 D CA 1.823 55.781 54.000 -0.070 0.000 0.872 264 D CB 1.052 41.848 40.800 -0.007 0.000 1.173 264 D HN 0.949 nan 8.370 nan 0.000 0.467 265 G N 2.462 111.225 108.800 -0.063 0.000 2.225 265 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.254 265 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.254 265 G C 0.396 175.307 174.900 0.019 0.000 0.988 265 G CA 0.349 45.465 45.100 0.027 0.000 0.625 265 G HN 0.588 nan 8.290 nan 0.000 0.527 266 E N -0.296 119.817 120.200 -0.145 0.000 2.191 266 E HA 0.574 4.924 4.350 -0.000 0.000 0.278 266 E C -0.693 175.756 176.600 -0.253 0.000 0.972 266 E CA -1.080 55.278 56.400 -0.069 0.000 0.804 266 E CB 0.749 30.421 29.700 -0.046 0.000 1.110 266 E HN 0.293 nan 8.360 nan 0.000 0.394 267 W N 1.640 122.932 121.300 -0.013 0.000 2.962 267 W HA 0.361 5.021 4.660 -0.000 0.000 0.341 267 W C -0.553 175.941 176.519 -0.042 0.000 1.155 267 W CA -0.634 56.696 57.345 -0.024 0.000 1.165 267 W CB 1.474 30.917 29.460 -0.028 0.000 1.435 267 W HN 0.348 nan 8.180 nan 0.000 0.546 268 Q N 1.272 121.183 119.800 0.184 0.000 2.316 268 Q HA 0.599 4.939 4.340 -0.000 0.000 0.264 268 Q C -1.048 174.932 176.000 -0.032 0.000 0.987 268 Q CA -0.930 54.893 55.803 0.033 0.000 0.852 268 Q CB 2.638 31.380 28.738 0.008 0.000 1.287 268 Q HN 0.242 nan 8.270 nan 0.000 0.448 269 V N 3.974 123.747 119.914 -0.235 0.000 2.398 269 V HA 0.368 4.488 4.120 -0.000 0.000 0.286 269 V C -0.792 175.141 176.094 -0.269 0.000 1.026 269 V CA -0.710 61.399 62.300 -0.319 0.000 0.868 269 V CB 1.253 32.659 31.823 -0.695 0.000 0.982 269 V HN 0.542 nan 8.190 nan 0.000 0.443 270 L N 4.666 125.801 121.223 -0.147 0.000 2.325 270 L HA 0.659 4.999 4.340 -0.000 0.000 0.281 270 L C 0.195 177.000 176.870 -0.108 0.000 1.004 270 L CA 0.167 54.940 54.840 -0.111 0.000 0.823 270 L CB 1.988 44.008 42.059 -0.065 0.000 1.236 270 L HN 0.654 nan 8.230 nan 0.000 0.415 271 T N 2.815 117.290 114.554 -0.133 0.000 2.812 271 T HA 0.509 4.859 4.350 -0.000 0.000 0.282 271 T C 0.033 174.598 174.700 -0.224 0.000 0.990 271 T CA -0.767 61.233 62.100 -0.167 0.000 0.960 271 T CB 1.325 70.072 68.868 -0.201 0.000 0.948 271 T HN 0.311 nan 8.240 nan 0.000 0.438 272 R N 1.790 122.169 120.500 -0.203 0.000 2.267 272 R HA 0.297 4.637 4.340 -0.000 0.000 0.319 272 R C 1.375 177.449 176.300 -0.377 0.000 1.067 272 R CA -0.230 55.740 56.100 -0.216 0.000 0.936 272 R CB 0.437 30.657 30.300 -0.133 0.000 1.006 272 R HN 0.788 nan 8.270 nan 0.000 0.452 273 T N -0.954 113.309 114.554 -0.486 0.000 3.107 273 T HA 0.271 4.621 4.350 -0.000 0.000 0.249 273 T C 0.829 175.265 174.700 -0.440 0.000 1.096 273 T CA 0.144 61.756 62.100 -0.813 0.000 1.012 273 T CB 0.487 68.794 68.868 -0.935 0.000 0.977 273 T HN 0.731 nan 8.240 nan 0.000 0.527 274 G N 0.486 109.137 108.800 -0.247 0.000 2.352 274 G HA2 0.243 4.203 3.960 -0.000 0.000 0.302 274 G HA3 0.243 4.203 3.960 -0.000 0.000 0.302 274 G C -1.728 173.118 174.900 -0.090 0.000 1.370 274 G CA -1.041 43.972 45.100 -0.146 0.000 0.918 274 G HN 0.295 nan 8.290 nan 0.000 0.610 275 E N 0.067 120.229 120.200 -0.065 0.000 2.415 275 E HA 0.386 4.736 4.350 -0.000 0.000 0.260 275 E C 1.496 178.089 176.600 -0.011 0.000 1.016 275 E CA 1.268 57.650 56.400 -0.029 0.000 0.924 275 E CB -0.049 29.639 29.700 -0.020 0.000 0.961 275 E HN 2.183 nan 8.360 nan 0.000 0.459 276 G N 3.973 112.777 108.800 0.007 0.000 2.196 276 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.268 276 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.268 276 G C 0.269 175.179 174.900 0.018 0.000 0.975 276 G CA 0.618 45.734 45.100 0.028 0.000 0.648 276 G HN 0.469 nan 8.290 nan 0.000 0.538 277 L N -0.165 121.055 121.223 -0.005 0.000 2.439 277 L HA 0.463 4.803 4.340 -0.000 0.000 0.259 277 L C 1.138 178.000 176.870 -0.014 0.000 1.129 277 L CA -0.979 53.866 54.840 0.009 0.000 0.803 277 L CB 0.564 42.624 42.059 0.002 0.000 1.161 277 L HN 0.197 nan 8.230 nan 0.000 0.462 278 Q N 0.714 120.519 119.800 0.008 0.000 2.394 278 Q HA 0.248 4.588 4.340 -0.000 0.000 0.248 278 Q C -0.612 175.350 176.000 -0.064 0.000 0.992 278 Q CA -0.281 55.516 55.803 -0.011 0.000 0.888 278 Q CB 0.796 29.546 28.738 0.021 0.000 1.257 278 Q HN 0.375 nan 8.270 nan 0.000 0.462 279 R N 1.326 121.787 120.500 -0.064 0.000 2.410 279 R HA 0.407 4.747 4.340 -0.000 0.000 0.288 279 R C -0.469 175.786 176.300 -0.076 0.000 1.051 279 R CA -0.305 55.736 56.100 -0.097 0.000 1.021 279 R CB 0.594 30.851 30.300 -0.073 0.000 1.032 279 R HN 0.467 nan 8.270 nan 0.000 0.481 280 L N 0.428 121.588 121.223 -0.105 0.000 2.322 280 L HA 0.522 4.862 4.340 -0.000 0.000 0.269 280 L C 0.272 177.111 176.870 -0.053 0.000 1.012 280 L CA -0.612 54.198 54.840 -0.049 0.000 0.815 280 L CB 2.160 44.201 42.059 -0.030 0.000 1.295 280 L HN 0.545 nan 8.230 nan 0.000 0.438 281 T N 0.698 115.242 114.554 -0.017 0.000 2.933 281 T HA 0.558 4.908 4.350 -0.000 0.000 0.305 281 T C -1.401 173.301 174.700 0.004 0.000 1.092 281 T CA -0.456 61.612 62.100 -0.054 0.000 1.008 281 T CB 0.896 69.741 68.868 -0.039 0.000 1.102 281 T HN 0.852 nan 8.240 nan 0.000 0.469 282 H N 0.518 119.515 119.070 -0.122 0.000 3.014 282 H HA 0.585 5.140 4.556 -0.000 0.000 0.337 282 H C -1.519 173.756 175.328 -0.088 0.000 1.320 282 H CA -0.794 55.160 56.048 -0.156 0.000 1.128 282 H CB 1.227 30.698 29.762 -0.484 0.000 1.862 282 H HN 0.530 nan 8.280 nan 0.000 0.536 283 T N 1.695 116.332 114.554 0.139 0.000 2.945 283 T HA 0.488 4.838 4.350 -0.000 0.000 0.286 283 T C -0.574 174.274 174.700 0.247 0.000 1.025 283 T CA -0.693 61.484 62.100 0.129 0.000 1.039 283 T CB 1.281 70.218 68.868 0.115 0.000 1.068 283 T HN 0.259 nan 8.240 nan 0.000 0.497 284 L N 2.563 123.920 121.223 0.224 0.000 2.408 284 L HA 0.477 4.817 4.340 -0.000 0.000 0.268 284 L C -0.645 176.352 176.870 0.211 0.000 0.986 284 L CA -0.602 54.390 54.840 0.253 0.000 0.820 284 L CB 2.098 44.304 42.059 0.245 0.000 1.303 284 L HN 0.495 nan 8.230 nan 0.000 0.411 285 Q N 1.744 121.636 119.800 0.153 0.000 2.266 285 Q HA 0.817 5.157 4.340 -0.000 0.000 0.261 285 Q C -0.254 175.625 176.000 -0.201 0.000 0.985 285 Q CA -0.464 55.377 55.803 0.064 0.000 0.873 285 Q CB 2.327 31.163 28.738 0.164 0.000 1.306 285 Q HN 0.744 nan 8.270 nan 0.000 0.447 286 T N -2.236 112.143 114.554 -0.292 0.000 2.864 286 T HA 0.849 5.199 4.350 -0.000 0.000 0.299 286 T C -0.629 173.831 174.700 -0.401 0.000 1.166 286 T CA -0.698 61.119 62.100 -0.472 0.000 1.007 286 T CB 1.707 70.474 68.868 -0.169 0.000 1.219 286 T HN 0.592 nan 8.240 nan 0.000 0.506 287 S N 0.142 115.647 115.700 -0.326 0.000 2.570 287 S HA 0.677 5.147 4.470 -0.000 0.000 0.270 287 S C -1.822 172.695 174.600 -0.138 0.000 1.149 287 S CA -1.013 57.139 58.200 -0.081 0.000 0.837 287 S CB 0.821 64.137 63.200 0.193 0.000 1.124 287 S HN 0.736 nan 8.310 nan 0.000 0.465 288 Y N 0.670 121.013 120.300 0.072 0.000 2.334 288 Y HA 0.685 5.235 4.550 -0.000 0.000 0.328 288 Y C 1.228 177.157 175.900 0.048 0.000 1.130 288 Y CA 0.561 58.695 58.100 0.057 0.000 1.163 288 Y CB 1.614 40.104 38.460 0.050 0.000 1.207 288 Y HN 1.096 nan 8.280 nan 0.000 0.471 289 G N 1.088 110.009 108.800 0.201 0.000 3.019 289 G HA2 0.300 4.260 3.960 -0.000 0.000 0.152 289 G HA3 0.300 4.260 3.960 -0.000 0.000 0.152 289 G C -0.772 174.165 174.900 0.063 0.000 1.320 289 G CA -0.728 44.435 45.100 0.105 0.000 1.013 289 G HN 0.546 nan 8.290 nan 0.000 0.593 290 E N 0.162 120.345 120.200 -0.027 0.000 2.373 290 E HA 0.212 4.561 4.350 -0.000 0.000 0.263 290 E C -0.338 176.191 176.600 -0.118 0.000 1.073 290 E CA -0.395 55.888 56.400 -0.195 0.000 0.894 290 E CB 0.359 29.824 29.700 -0.390 0.000 1.008 290 E HN 0.484 nan 8.360 nan 0.000 0.420 291 H N 1.024 120.119 119.070 0.042 0.000 2.655 291 H HA -0.171 4.385 4.556 -0.000 0.000 0.313 291 H C 0.034 175.395 175.328 0.054 0.000 1.141 291 H CA 0.769 56.836 56.048 0.031 0.000 1.138 291 H CB -2.070 27.706 29.762 0.023 0.000 1.446 291 H HN 0.588 nan 8.280 nan 0.000 0.415 292 S N -3.025 112.767 115.700 0.153 0.000 3.476 292 S HA -0.177 4.293 4.470 -0.000 0.000 0.309 292 S C 0.752 175.546 174.600 0.323 0.000 1.222 292 S CA 0.680 59.012 58.200 0.220 0.000 0.922 292 S CB -1.305 61.964 63.200 0.116 0.000 1.023 292 S HN 0.389 nan 8.310 nan 0.000 0.591 293 V N 1.874 121.926 119.914 0.230 0.000 2.470 293 V HA 0.356 4.476 4.120 -0.000 0.000 0.276 293 V C 0.342 176.508 176.094 0.119 0.000 1.040 293 V CA -0.221 62.169 62.300 0.149 0.000 1.008 293 V CB 1.160 33.045 31.823 0.102 0.000 0.990 293 V HN 0.439 nan 8.190 nan 0.000 0.477 294 L N 5.757 126.990 121.223 0.017 0.000 2.357 294 L HA 0.610 4.950 4.340 -0.000 0.000 0.273 294 L C 0.303 177.107 176.870 -0.110 0.000 1.080 294 L CA 0.719 55.455 54.840 -0.173 0.000 0.803 294 L CB 1.896 43.758 42.059 -0.327 0.000 1.174 294 L HN 0.682 nan 8.230 nan 0.000 0.443 295 T N 5.439 119.926 114.554 -0.111 0.000 2.824 295 T HA 0.543 4.893 4.350 -0.000 0.000 0.282 295 T C -0.284 174.374 174.700 -0.070 0.000 0.993 295 T CA -0.219 61.867 62.100 -0.023 0.000 0.967 295 T CB 0.891 69.812 68.868 0.089 0.000 0.960 295 T HN 0.379 nan 8.240 nan 0.000 0.441 296 I N 4.274 124.848 120.570 0.007 0.000 2.325 296 I HA 0.238 4.407 4.170 -0.000 0.000 0.291 296 I C 0.355 176.607 176.117 0.225 0.000 1.019 296 I CA -0.902 60.422 61.300 0.040 0.000 1.302 296 I CB 0.537 38.602 38.000 0.108 0.000 1.401 296 I HN 0.539 nan 8.210 nan 0.000 0.485 297 H N 4.747 123.897 119.070 0.133 0.000 2.771 297 H HA 0.141 4.697 4.556 -0.000 0.000 0.364 297 H C 0.771 176.139 175.328 0.066 0.000 1.133 297 H CA -0.125 55.978 56.048 0.091 0.000 1.423 297 H CB 0.686 30.491 29.762 0.071 0.000 1.425 297 H HN 0.570 nan 8.280 nan 0.000 0.606 298 T N 0.615 115.232 114.554 0.104 0.000 3.523 298 T HA -0.007 4.343 4.350 -0.000 0.000 0.216 298 T C 1.224 175.891 174.700 -0.054 0.000 0.922 298 T CA 0.339 62.389 62.100 -0.083 0.000 1.558 298 T CB -0.006 68.746 68.868 -0.193 0.000 1.424 298 T HN 0.553 nan 8.240 nan 0.000 0.452 307 A N 1.329 124.174 122.820 0.040 0.000 2.354 307 A HA 0.621 4.941 4.320 -0.000 0.000 0.269 307 A C -0.247 177.345 177.584 0.013 0.000 1.109 307 A CA 0.443 52.496 52.037 0.026 0.000 0.800 307 A CB 0.726 19.745 19.000 0.031 0.000 1.045 307 A HN 0.372 nan 8.150 nan 0.000 0.489 308 S N 1.865 117.565 115.700 0.001 0.000 2.707 308 S HA 0.640 5.110 4.470 -0.000 0.000 0.303 308 S C 0.249 174.845 174.600 -0.006 0.000 1.132 308 S CA -0.074 58.124 58.200 -0.003 0.000 1.046 308 S CB 0.905 64.099 63.200 -0.011 0.000 1.004 308 S HN 1.560 nan 8.310 nan 0.000 0.483 309 G N 2.258 111.057 108.800 -0.001 0.000 2.732 309 G HA2 0.235 4.194 3.960 -0.000 0.000 0.244 309 G HA3 0.235 4.194 3.960 -0.000 0.000 0.244 309 G C 0.686 175.584 174.900 -0.004 0.000 1.226 309 G CA -0.448 44.651 45.100 -0.001 0.000 0.860 309 G HN 0.718 nan 8.290 nan 0.000 0.583 310 K N 0.709 121.107 120.400 -0.003 0.000 2.063 310 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 310 K C 2.815 179.414 176.600 -0.002 0.000 1.048 310 K CA 1.946 58.231 56.287 -0.003 0.000 0.928 310 K CB -0.563 31.937 32.500 -0.000 0.000 0.713 310 K HN 0.487 nan 8.250 nan 0.000 0.442 311 A N 0.445 123.264 122.820 -0.000 0.000 1.902 311 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 311 A C 2.172 179.755 177.584 -0.001 0.000 1.181 311 A CA 1.615 53.652 52.037 0.000 0.000 0.623 311 A CB -0.662 18.339 19.000 0.001 0.000 0.818 311 A HN 0.296 nan 8.150 nan 0.000 0.443 312 I N -0.780 119.789 120.570 -0.002 0.000 2.286 312 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 312 I C 2.766 178.880 176.117 -0.005 0.000 1.115 312 I CA 1.331 62.630 61.300 -0.003 0.000 1.392 312 I CB -0.389 37.610 38.000 -0.003 0.000 1.065 312 I HN 0.365 nan 8.210 nan 0.000 0.418 313 Q N 0.862 120.658 119.800 -0.006 0.000 2.020 313 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 313 Q C 2.241 178.239 176.000 -0.003 0.000 0.982 313 Q CA 2.215 58.013 55.803 -0.007 0.000 0.838 313 Q CB -0.395 28.337 28.738 -0.010 0.000 0.899 313 Q HN 0.391 nan 8.270 nan 0.000 0.423 314 T N 0.550 115.104 114.554 -0.001 0.000 2.962 314 T HA -0.041 4.309 4.350 -0.000 0.000 0.270 314 T C 1.878 176.579 174.700 0.002 0.000 1.088 314 T CA 0.846 62.947 62.100 0.002 0.000 1.127 314 T CB -0.002 68.868 68.868 0.003 0.000 0.883 314 T HN 0.055 nan 8.240 nan 0.000 0.493 315 V N 1.132 121.045 119.914 -0.000 0.000 2.358 315 V HA -0.114 4.006 4.120 -0.000 0.000 0.246 315 V C 2.253 178.345 176.094 -0.002 0.000 1.047 315 V CA 1.260 63.560 62.300 -0.001 0.000 1.035 315 V CB -0.456 31.365 31.823 -0.002 0.000 0.658 315 V HN 0.395 nan 8.190 nan 0.000 0.452 316 I N -0.144 120.425 120.570 -0.002 0.000 2.394 316 I HA -0.151 4.019 4.170 -0.000 0.000 0.251 316 I C 2.339 178.457 176.117 0.002 0.000 1.136 316 I CA 1.343 62.641 61.300 -0.002 0.000 1.425 316 I CB -0.613 37.386 38.000 -0.003 0.000 1.079 316 I HN 0.215 nan 8.210 nan 0.000 0.425 317 K N 0.275 120.678 120.400 0.004 0.000 2.211 317 K HA -0.096 4.224 4.320 -0.000 0.000 0.203 317 K C 1.688 178.292 176.600 0.008 0.000 1.050 317 K CA 0.987 57.279 56.287 0.009 0.000 0.945 317 K CB -0.593 31.913 32.500 0.009 0.000 0.732 317 K HN 0.345 nan 8.250 nan 0.000 0.451 318 N N 1.665 120.368 118.700 0.004 0.000 2.244 318 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 318 N C 1.025 176.536 175.510 0.001 0.000 1.016 318 N CA 1.172 54.224 53.050 0.003 0.000 0.866 318 N CB -0.272 38.216 38.487 0.001 0.000 0.980 318 N HN 0.136 nan 8.380 nan 0.000 0.430 319 D N 0.754 121.153 120.400 -0.003 0.000 2.220 319 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 319 D C 0.135 176.432 176.300 -0.004 0.000 1.001 319 D CA 1.125 55.120 54.000 -0.008 0.000 0.875 319 D CB -0.244 40.548 40.800 -0.013 0.000 0.921 319 D HN 0.483 nan 8.370 nan 0.000 0.454 320 E N -0.475 119.728 120.200 0.005 0.000 2.325 320 E HA 0.297 4.647 4.350 -0.000 0.000 0.295 320 E C 0.718 177.324 176.600 0.010 0.000 1.461 320 E CA -0.040 56.366 56.400 0.010 0.000 1.698 320 E CB 0.206 29.917 29.700 0.020 0.000 1.496 320 E HN 0.276 nan 8.360 nan 0.000 0.474 321 L N -0.500 120.726 121.223 0.005 0.000 2.406 321 L HA 0.336 4.675 4.340 -0.000 0.000 0.228 321 L C 0.728 177.599 176.870 0.002 0.000 1.081 321 L CA 0.219 55.062 54.840 0.006 0.000 1.089 321 L CB 0.598 42.660 42.059 0.006 0.000 2.191 321 L HN 0.244 nan 8.230 nan 0.000 0.520 322 E N 0.000 120.199 120.200 -0.001 0.000 2.725 322 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 322 E CA 0.000 nan 56.400 nan 0.000 0.976 322 E CB 0.000 nan 29.700 nan 0.000 0.812 322 E HN 0.000 nan 8.360 nan 0.000 0.440