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 2jep_1_B DATA FIRST_RESID 34 DATA SEQUENCE DASQIVSEMG AGWNLGNQLE AAVNGTPNET AWGNPTVTPE LIKKVKAAGF DATA SEQUENCE KSIRIPVSYL NNIGSAPNYT INAAWLNRIQ QVVDYAYNEG LYVIINIHGD DATA SEQUENCE GYNSVQGGWL LVNGGNQTAI KEKYKKVWQQ IATKFSNYND RLIFESMNEV DATA SEQUENCE FDGNYGNPNS AYYTNLNAYN QIFVDTVRQT GGNNNARWLL VPGWNTNIDY DATA SEQUENCE TVGNYGFTLP TDNYRSSAIP SSQKRIMISA HYYSPWDFAG EENGNITQWG DATA SEQUENCE ATSTNPAKKS TWGQEDYLES QFKSMYDKFV TQGYPVVIGE FGSIDKTSYD DATA SEQUENCE SSNNVYRAAY AKAVTAKAKK YKMVPVYWDN GHNGQHGFAL FNRSNNTVTQ DATA SEQUENCE QNIINAIMQG MQ 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 34 D HA 0.000 nan 4.640 nan 0.000 0.175 34 D C 0.000 176.488 176.300 0.313 0.000 2.045 34 D CA 0.000 54.184 54.000 0.306 0.000 0.868 34 D CB 0.000 40.895 40.800 0.159 0.000 0.688 35 A N -0.119 122.869 122.820 0.279 0.000 1.972 35 A HA -0.002 4.318 4.320 0.000 0.000 0.219 35 A C 1.991 179.580 177.584 0.008 0.000 1.169 35 A CA 2.280 54.399 52.037 0.137 0.000 0.635 35 A CB -0.859 18.241 19.000 0.167 0.000 0.810 35 A HN 0.404 nan 8.150 nan 0.000 0.446 36 S N -1.147 114.578 115.700 0.043 0.000 2.377 36 S HA -0.090 4.380 4.470 0.000 0.000 0.223 36 S C 2.121 176.718 174.600 -0.005 0.000 1.030 36 S CA 1.291 59.504 58.200 0.021 0.000 0.970 36 S CB -0.148 63.078 63.200 0.043 0.000 0.830 36 S HN 0.683 nan 8.310 nan 0.000 0.473 37 Q N 1.505 121.315 119.800 0.017 0.000 2.079 37 Q HA 0.051 4.391 4.340 0.000 0.000 0.200 37 Q C 1.880 177.849 176.000 -0.052 0.000 0.974 37 Q CA 1.370 57.179 55.803 0.011 0.000 0.840 37 Q CB -0.438 28.335 28.738 0.059 0.000 0.898 37 Q HN 0.584 nan 8.270 nan 0.000 0.430 38 I N -0.749 119.754 120.570 -0.113 0.000 2.286 38 I HA -0.235 3.935 4.170 0.000 0.000 0.248 38 I C 1.588 177.487 176.117 -0.363 0.000 1.115 38 I CA 0.847 61.966 61.300 -0.301 0.000 1.392 38 I CB 0.024 37.660 38.000 -0.608 0.000 1.065 38 I HN 0.119 nan 8.210 nan 0.000 0.418 39 V N 0.327 120.084 119.914 -0.261 0.000 2.295 39 V HA -0.279 3.841 4.120 0.000 0.000 0.246 39 V C 2.550 178.555 176.094 -0.148 0.000 1.049 39 V CA 2.215 64.397 62.300 -0.197 0.000 1.024 39 V CB -0.683 31.073 31.823 -0.111 0.000 0.648 39 V HN 0.429 nan 8.190 nan 0.000 0.447 40 S N -0.535 115.105 115.700 -0.101 0.000 2.370 40 S HA -0.202 4.268 4.470 0.000 0.000 0.226 40 S C 1.980 176.537 174.600 -0.072 0.000 1.033 40 S CA 1.379 59.542 58.200 -0.061 0.000 1.011 40 S CB -0.322 62.861 63.200 -0.028 0.000 0.852 40 S HN 0.592 nan 8.310 nan 0.000 0.457 41 E N 1.013 121.147 120.200 -0.110 0.000 2.153 41 E HA -0.009 4.341 4.350 0.000 0.000 0.194 41 E C 1.873 178.357 176.600 -0.193 0.000 0.988 41 E CA 0.819 57.170 56.400 -0.082 0.000 0.811 41 E CB -0.308 29.378 29.700 -0.024 0.000 0.746 41 E HN 0.560 nan 8.360 nan 0.000 0.466 42 M N -0.267 119.095 119.600 -0.397 0.000 2.419 42 M HA 0.015 4.496 4.480 0.000 0.000 0.264 42 M C 1.366 177.633 176.300 -0.055 0.000 1.082 42 M CA 0.781 55.875 55.300 -0.343 0.000 1.119 42 M CB -0.251 32.106 32.600 -0.406 0.000 1.398 42 M HN 0.139 nan 8.290 nan 0.000 0.453 43 G N 1.001 109.780 108.800 -0.035 0.000 2.614 43 G HA2 -0.303 3.657 3.960 0.000 0.000 0.303 43 G HA3 -0.303 3.657 3.960 0.000 0.000 0.303 43 G C -0.135 174.816 174.900 0.086 0.000 1.270 43 G CA -0.038 45.079 45.100 0.029 0.000 0.988 43 G HN 0.705 nan 8.290 nan 0.000 0.551 44 A N 0.150 123.057 122.820 0.144 0.000 2.309 44 A HA 0.799 5.119 4.320 0.000 0.000 0.298 44 A C 0.734 178.606 177.584 0.480 0.000 1.165 44 A CA 0.930 53.139 52.037 0.286 0.000 0.821 44 A CB 0.940 20.079 19.000 0.231 0.000 1.102 44 A HN 2.235 nan 8.150 nan 0.000 0.500 45 G N -0.390 108.708 108.800 0.497 0.000 2.509 45 G HA2 0.539 4.499 3.960 0.000 0.000 0.328 45 G HA3 0.539 4.499 3.960 0.000 0.000 0.328 45 G C -1.307 173.865 174.900 0.452 0.000 1.194 45 G CA -0.628 44.745 45.100 0.455 0.000 0.967 45 G HN 0.934 nan 8.290 nan 0.000 0.488 46 W N 0.850 122.141 121.300 -0.015 0.000 3.097 46 W HA 0.441 5.101 4.660 0.000 0.000 0.335 46 W C -0.809 175.629 176.519 -0.135 0.000 1.114 46 W CA -0.855 56.333 57.345 -0.262 0.000 1.231 46 W CB 1.564 30.557 29.460 -0.777 0.000 1.388 46 W HN 0.379 nan 8.180 nan 0.000 0.485 47 N N 4.835 123.162 118.700 -0.620 0.000 2.472 47 N HA 0.152 4.892 4.740 0.000 0.000 0.277 47 N C -0.664 174.089 175.510 -1.262 0.000 1.081 47 N CA -0.428 52.225 53.050 -0.661 0.000 0.973 47 N CB 1.675 39.815 38.487 -0.579 0.000 1.105 47 N HN 0.518 nan 8.380 nan 0.000 0.470 48 L N 3.156 123.985 121.223 -0.657 0.000 2.437 48 L HA 0.260 4.600 4.340 0.000 0.000 0.243 48 L C 0.718 177.300 176.870 -0.480 0.000 1.346 48 L CA -0.180 54.364 54.840 -0.494 0.000 1.233 48 L CB -0.736 41.305 42.059 -0.030 0.000 1.436 48 L HN 0.465 nan 8.230 nan 0.000 0.416 49 G N 1.133 109.443 108.800 -0.817 0.000 2.507 49 G HA2 0.209 4.169 3.960 0.000 0.000 0.271 49 G HA3 0.209 4.169 3.960 0.000 0.000 0.271 49 G C 0.199 174.937 174.900 -0.269 0.000 1.189 49 G CA -0.513 44.113 45.100 -0.790 0.000 0.859 49 G HN 0.576 nan 8.290 nan 0.000 0.542 50 N N -0.386 118.355 118.700 0.069 0.000 2.740 50 N HA -0.132 4.608 4.740 0.000 0.000 0.248 50 N C 0.888 176.451 175.510 0.089 0.000 1.062 50 N CA 1.294 54.521 53.050 0.295 0.000 0.704 50 N CB -0.443 38.278 38.487 0.389 0.000 0.968 50 N HN 0.709 nan 8.380 nan 0.000 0.547 51 Q N -0.703 119.078 119.800 -0.031 0.000 1.989 51 Q HA 0.325 4.666 4.340 0.000 0.000 0.166 51 Q C 1.656 177.603 176.000 -0.088 0.000 0.536 51 Q CA -0.365 55.409 55.803 -0.049 0.000 0.651 51 Q CB -0.383 28.343 28.738 -0.019 0.000 1.468 51 Q HN 0.291 nan 8.270 nan 0.000 0.350 52 L N 2.734 123.926 121.223 -0.053 0.000 2.551 52 L HA -0.087 4.253 4.340 0.000 0.000 0.228 52 L C 2.100 178.977 176.870 0.012 0.000 1.153 52 L CA 0.787 55.647 54.840 0.034 0.000 0.851 52 L CB -0.190 41.816 42.059 -0.088 0.000 0.959 52 L HN 0.476 nan 8.230 nan 0.000 0.451 53 E N 0.897 121.014 120.200 -0.138 0.000 2.447 53 E HA 0.044 4.394 4.350 0.000 0.000 0.195 53 E C 0.806 177.156 176.600 -0.417 0.000 1.028 53 E CA 0.203 56.503 56.400 -0.167 0.000 0.876 53 E CB 0.129 29.694 29.700 -0.225 0.000 0.885 53 E HN 0.220 nan 8.360 nan 0.000 0.500 54 A N 1.218 123.588 122.820 -0.749 0.000 2.462 54 A HA 0.537 4.857 4.320 0.000 0.000 0.243 54 A C 0.131 177.163 177.584 -0.920 0.000 1.076 54 A CA 0.414 51.472 52.037 -1.632 0.000 0.773 54 A CB 0.254 18.381 19.000 -1.454 0.000 1.010 54 A HN 0.458 nan 8.150 nan 0.000 0.493 55 A N 1.493 123.833 122.820 -0.800 0.000 2.594 55 A HA 0.612 4.933 4.320 0.000 0.000 0.296 55 A C -1.267 176.301 177.584 -0.027 0.000 1.061 55 A CA -0.372 51.488 52.037 -0.295 0.000 0.689 55 A CB 1.166 20.068 19.000 -0.163 0.000 1.280 55 A HN 1.422 nan 8.150 nan 0.000 0.406 56 V N 2.513 122.417 119.914 -0.017 0.000 2.577 56 V HA 0.425 4.545 4.120 0.000 0.000 0.303 56 V C -0.023 176.085 176.094 0.024 0.000 1.042 56 V CA -0.714 61.627 62.300 0.068 0.000 0.872 56 V CB 1.603 33.470 31.823 0.072 0.000 0.998 56 V HN 0.997 nan 8.190 nan 0.000 0.423 57 N N 3.764 122.491 118.700 0.045 0.000 2.721 57 N HA -0.231 4.510 4.740 0.000 0.000 0.249 57 N C 1.149 176.664 175.510 0.007 0.000 1.072 57 N CA 1.590 54.655 53.050 0.025 0.000 0.710 57 N CB -0.998 37.497 38.487 0.013 0.000 0.993 57 N HN 1.596 nan 8.380 nan 0.000 0.547 58 G N -2.597 106.210 108.800 0.012 0.000 2.195 58 G HA2 -0.292 3.668 3.960 0.000 0.000 0.246 58 G HA3 -0.292 3.668 3.960 0.000 0.000 0.246 58 G C 0.111 174.977 174.900 -0.058 0.000 0.984 58 G CA 0.574 45.674 45.100 0.000 0.000 0.633 58 G HN 0.495 nan 8.290 nan 0.000 0.525 59 T N 3.429 117.922 114.554 -0.101 0.000 2.772 59 T HA 0.570 4.921 4.350 0.000 0.000 0.288 59 T C -2.507 172.024 174.700 -0.282 0.000 0.994 59 T CA -0.965 61.021 62.100 -0.190 0.000 0.951 59 T CB 2.479 71.249 68.868 -0.165 0.000 0.933 59 T HN 0.064 nan 8.240 nan 0.000 0.447 60 P HA 0.246 nan 4.420 nan 0.000 0.269 60 P C -0.352 176.605 177.300 -0.571 0.000 1.209 60 P CA -0.302 62.458 63.100 -0.566 0.000 0.776 60 P CB 0.451 31.597 31.700 -0.924 0.000 0.876 61 N N 1.684 120.144 118.700 -0.401 0.000 2.777 61 N HA -0.011 4.729 4.740 0.000 0.000 0.260 61 N C 0.564 175.972 175.510 -0.171 0.000 1.113 61 N CA -0.344 52.559 53.050 -0.244 0.000 0.996 61 N CB 1.125 39.496 38.487 -0.193 0.000 1.584 61 N HN 0.440 nan 8.380 nan 0.000 0.573 62 E N 0.773 120.954 120.200 -0.031 0.000 2.409 62 E HA -0.107 4.243 4.350 0.000 0.000 0.198 62 E C 0.509 177.091 176.600 -0.030 0.000 1.024 62 E CA 1.439 57.829 56.400 -0.016 0.000 0.861 62 E CB -0.076 29.666 29.700 0.069 0.000 0.788 62 E HN 0.576 nan 8.360 nan 0.000 0.521 63 T N -3.233 111.305 114.554 -0.026 0.000 3.069 63 T HA 0.474 4.825 4.350 0.000 0.000 0.252 63 T C 1.742 176.446 174.700 0.006 0.000 1.053 63 T CA 0.157 62.261 62.100 0.006 0.000 0.964 63 T CB 0.755 69.635 68.868 0.021 0.000 1.005 63 T HN 0.231 nan 8.240 nan 0.000 0.532 64 A N 0.829 123.604 122.820 -0.075 0.000 2.015 64 A HA 0.093 4.414 4.320 0.000 0.000 0.219 64 A C 1.436 179.133 177.584 0.189 0.000 1.163 64 A CA 0.429 52.441 52.037 -0.040 0.000 0.646 64 A CB -0.710 18.162 19.000 -0.213 0.000 0.806 64 A HN 0.704 nan 8.150 nan 0.000 0.448 65 W N -1.077 120.232 121.300 0.014 0.000 3.067 65 W HA 0.456 5.117 4.660 0.000 0.000 0.417 65 W C 1.336 177.858 176.519 0.005 0.000 1.029 65 W CA -0.188 57.163 57.345 0.011 0.000 1.992 65 W CB -0.713 28.762 29.460 0.026 0.000 1.122 65 W HN 0.553 nan 8.180 nan 0.000 0.681 66 G N 0.643 109.561 108.800 0.195 0.000 2.194 66 G HA2 -0.267 3.693 3.960 0.000 0.000 0.236 66 G HA3 -0.267 3.693 3.960 0.000 0.000 0.236 66 G C 0.399 175.364 174.900 0.108 0.000 0.987 66 G CA -0.372 44.800 45.100 0.120 0.000 0.635 66 G HN 0.148 nan 8.290 nan 0.000 0.520 67 N N 1.918 120.689 118.700 0.120 0.000 2.513 67 N HA 0.502 5.242 4.740 0.000 0.000 0.274 67 N C -2.269 173.288 175.510 0.080 0.000 1.189 67 N CA -0.948 52.164 53.050 0.103 0.000 0.975 67 N CB 1.236 39.786 38.487 0.106 0.000 1.157 67 N HN 0.177 nan 8.380 nan 0.000 0.465 68 P HA 0.094 nan 4.420 nan 0.000 0.274 68 P C -0.349 176.990 177.300 0.064 0.000 1.246 68 P CA -0.166 62.972 63.100 0.062 0.000 0.795 68 P CB 0.102 31.837 31.700 0.057 0.000 1.006 69 T N 0.496 115.087 114.554 0.061 0.000 2.933 69 T HA 0.075 4.425 4.350 0.000 0.000 0.306 69 T C 0.458 175.211 174.700 0.089 0.000 1.045 69 T CA -0.062 62.082 62.100 0.073 0.000 1.143 69 T CB -0.230 68.681 68.868 0.071 0.000 1.003 69 T HN 0.086 nan 8.240 nan 0.000 0.540 70 V N 4.865 124.851 119.914 0.120 0.000 2.655 70 V HA 0.320 4.440 4.120 0.000 0.000 0.300 70 V C 1.026 177.235 176.094 0.192 0.000 1.044 70 V CA -0.162 62.235 62.300 0.162 0.000 1.095 70 V CB 0.450 32.397 31.823 0.207 0.000 0.952 70 V HN 1.143 nan 8.190 nan 0.000 0.485 71 T N 2.517 117.095 114.554 0.041 0.000 2.916 71 T HA 0.503 4.853 4.350 0.000 0.000 0.292 71 T C -2.131 172.287 174.700 -0.470 0.000 1.064 71 T CA -2.084 59.896 62.100 -0.199 0.000 1.011 71 T CB 2.256 71.045 68.868 -0.132 0.000 1.152 71 T HN 0.358 nan 8.240 nan 0.000 0.510 72 P HA -0.010 nan 4.420 nan 0.000 0.220 72 P C 1.038 178.160 177.300 -0.297 0.000 1.148 72 P CA 0.963 63.653 63.100 -0.684 0.000 0.803 72 P CB 0.089 31.423 31.700 -0.611 0.000 0.782 73 E N -0.454 119.605 120.200 -0.235 0.000 2.118 73 E HA -0.164 4.187 4.350 0.000 0.000 0.195 73 E C 1.862 178.358 176.600 -0.173 0.000 0.992 73 E CA 0.697 57.000 56.400 -0.161 0.000 0.804 73 E CB -1.148 28.480 29.700 -0.120 0.000 0.741 73 E HN 0.135 nan 8.360 nan 0.000 0.458 74 L N 0.367 121.487 121.223 -0.173 0.000 2.017 74 L HA -0.147 4.193 4.340 0.000 0.000 0.208 74 L C 1.764 178.437 176.870 -0.328 0.000 1.073 74 L CA 1.563 56.269 54.840 -0.223 0.000 0.745 74 L CB -0.313 41.674 42.059 -0.121 0.000 0.894 74 L HN 0.117 nan 8.230 nan 0.000 0.432 75 I N -0.261 120.185 120.570 -0.206 0.000 2.315 75 I HA -0.247 3.923 4.170 0.000 0.000 0.248 75 I C 2.432 178.428 176.117 -0.201 0.000 1.117 75 I CA 1.257 62.446 61.300 -0.184 0.000 1.404 75 I CB -1.299 36.702 38.000 0.000 0.000 1.071 75 I HN 0.356 nan 8.210 nan 0.000 0.419 76 K N 0.635 120.937 120.400 -0.164 0.000 2.097 76 K HA -0.216 4.105 4.320 0.000 0.000 0.206 76 K C 2.105 178.603 176.600 -0.169 0.000 1.049 76 K CA 1.130 57.339 56.287 -0.131 0.000 0.933 76 K CB -0.054 32.387 32.500 -0.100 0.000 0.717 76 K HN 0.028 nan 8.250 nan 0.000 0.442 77 K N 1.141 121.390 120.400 -0.252 0.000 2.057 77 K HA -0.085 4.235 4.320 0.000 0.000 0.206 77 K C 1.777 178.132 176.600 -0.408 0.000 1.050 77 K CA 1.004 57.120 56.287 -0.286 0.000 0.935 77 K CB -0.190 32.106 32.500 -0.339 0.000 0.715 77 K HN -0.111 nan 8.250 nan 0.000 0.439 78 V N 1.252 120.749 119.914 -0.695 0.000 2.343 78 V HA -0.235 3.885 4.120 0.000 0.000 0.247 78 V C 2.405 178.419 176.094 -0.132 0.000 1.051 78 V CA 2.111 63.980 62.300 -0.719 0.000 1.036 78 V CB -0.502 30.582 31.823 -1.232 0.000 0.654 78 V HN 0.435 nan 8.190 nan 0.000 0.451 79 K N 0.607 120.936 120.400 -0.117 0.000 2.063 79 K HA -0.199 4.121 4.320 0.000 0.000 0.208 79 K C 2.135 178.742 176.600 0.012 0.000 1.048 79 K CA 1.714 58.002 56.287 0.001 0.000 0.928 79 K CB -0.374 32.117 32.500 -0.014 0.000 0.713 79 K HN 0.415 nan 8.250 nan 0.000 0.442 80 A N 0.768 123.576 122.820 -0.020 0.000 2.019 80 A HA -0.054 4.266 4.320 0.000 0.000 0.219 80 A C 2.191 179.792 177.584 0.028 0.000 1.164 80 A CA 1.673 53.710 52.037 -0.001 0.000 0.644 80 A CB -0.600 18.392 19.000 -0.012 0.000 0.805 80 A HN 0.499 nan 8.150 nan 0.000 0.449 81 A N -2.105 120.764 122.820 0.081 0.000 2.167 81 A HA 0.388 4.708 4.320 0.000 0.000 0.214 81 A C 1.805 179.355 177.584 -0.056 0.000 1.151 81 A CA 1.445 53.544 52.037 0.105 0.000 0.735 81 A CB -0.605 18.616 19.000 0.369 0.000 0.802 81 A HN 1.779 nan 8.150 nan 0.000 0.467 82 G N -2.542 106.229 108.800 -0.048 0.000 2.192 82 G HA2 -0.158 3.803 3.960 0.000 0.000 0.193 82 G HA3 -0.158 3.803 3.960 0.000 0.000 0.193 82 G C -0.017 174.804 174.900 -0.132 0.000 0.999 82 G CA -0.223 44.805 45.100 -0.121 0.000 0.659 82 G HN 0.259 nan 8.290 nan 0.000 0.503 83 F N 1.156 121.136 119.950 0.050 0.000 2.471 83 F HA 0.505 5.032 4.527 0.000 0.000 0.353 83 F C 1.629 177.479 175.800 0.084 0.000 1.113 83 F CA 0.431 58.485 58.000 0.091 0.000 1.262 83 F CB 1.038 40.106 39.000 0.112 0.000 1.146 83 F HN -0.085 nan 8.300 nan 0.000 0.578 84 K N 0.379 120.953 120.400 0.291 0.000 2.373 84 K HA 0.225 4.545 4.320 0.000 0.000 0.200 84 K C -0.368 176.398 176.600 0.277 0.000 1.054 84 K CA 0.180 56.602 56.287 0.226 0.000 1.065 84 K CB 0.601 33.199 32.500 0.165 0.000 0.886 84 K HN 0.489 nan 8.250 nan 0.000 0.546 85 S N 0.795 116.676 115.700 0.301 0.000 2.541 85 S HA 0.509 4.980 4.470 0.000 0.000 0.280 85 S C -1.045 173.729 174.600 0.289 0.000 1.112 85 S CA -0.802 57.576 58.200 0.296 0.000 0.925 85 S CB 1.964 65.308 63.200 0.241 0.000 1.067 85 S HN -0.011 nan 8.310 nan 0.000 0.479 86 I N 2.354 123.080 120.570 0.261 0.000 2.418 86 I HA 0.443 4.613 4.170 0.000 0.000 0.287 86 I C 0.104 176.337 176.117 0.195 0.000 1.008 86 I CA -0.536 60.917 61.300 0.255 0.000 1.104 86 I CB 1.604 39.751 38.000 0.244 0.000 1.264 86 I HN 0.595 nan 8.210 nan 0.000 0.438 87 R N 6.705 127.296 120.500 0.151 0.000 2.312 87 R HA 0.661 5.001 4.340 0.000 0.000 0.311 87 R C -1.066 175.271 176.300 0.061 0.000 1.004 87 R CA -0.406 55.764 56.100 0.116 0.000 0.902 87 R CB 1.028 31.401 30.300 0.121 0.000 1.073 87 R HN 0.599 nan 8.270 nan 0.000 0.457 88 I N 7.239 127.845 120.570 0.060 0.000 2.428 88 I HA 0.300 4.470 4.170 0.000 0.000 0.279 88 I C -2.171 173.951 176.117 0.008 0.000 1.040 88 I CA -2.574 58.729 61.300 0.005 0.000 1.171 88 I CB 1.781 39.767 38.000 -0.022 0.000 1.312 88 I HN 0.429 nan 8.210 nan 0.000 0.470 89 P HA 0.048 nan 4.420 nan 0.000 0.264 89 P C -0.774 176.474 177.300 -0.086 0.000 1.193 89 P CA 0.152 63.206 63.100 -0.078 0.000 0.763 89 P CB 0.726 32.184 31.700 -0.402 0.000 0.810 90 V N 3.429 123.345 119.914 0.003 0.000 2.623 90 V HA 0.324 4.444 4.120 0.000 0.000 0.304 90 V C -0.013 176.094 176.094 0.021 0.000 1.054 90 V CA -0.429 61.834 62.300 -0.061 0.000 0.882 90 V CB 2.121 33.835 31.823 -0.182 0.000 1.002 90 V HN 0.395 nan 8.190 nan 0.000 0.424 91 S N 2.465 118.175 115.700 0.018 0.000 2.608 91 S HA 0.685 5.155 4.470 0.000 0.000 0.291 91 S C -0.294 174.263 174.600 -0.072 0.000 1.146 91 S CA -0.279 57.959 58.200 0.063 0.000 1.043 91 S CB 1.610 64.840 63.200 0.051 0.000 1.037 91 S HN 0.669 nan 8.310 nan 0.000 0.520 92 Y N 0.460 120.890 120.300 0.216 0.000 2.697 92 Y HA 0.367 4.917 4.550 0.000 0.000 0.268 92 Y C 1.216 177.149 175.900 0.055 0.000 1.092 92 Y CA -0.291 57.929 58.100 0.201 0.000 1.304 92 Y CB -0.497 38.090 38.460 0.212 0.000 1.446 92 Y HN 0.521 nan 8.280 nan 0.000 0.491 93 L N -0.234 121.188 121.223 0.331 0.000 6.223 93 L HA -0.503 3.837 4.340 0.000 0.000 0.053 93 L C 1.327 178.241 176.870 0.074 0.000 2.244 93 L CA 1.424 56.394 54.840 0.217 0.000 1.647 93 L CB -1.126 40.995 42.059 0.104 0.000 2.769 93 L HN 0.484 nan 8.230 nan 0.000 1.016 94 N N 0.335 119.029 118.700 -0.010 0.000 2.521 94 N HA -0.072 4.668 4.740 0.000 0.000 0.188 94 N C 0.776 176.244 175.510 -0.071 0.000 1.146 94 N CA 1.718 54.743 53.050 -0.043 0.000 0.893 94 N CB -0.879 37.579 38.487 -0.049 0.000 0.975 94 N HN 0.588 nan 8.380 nan 0.000 0.451 95 N N -0.342 118.297 118.700 -0.102 0.000 2.550 95 N HA 0.096 4.836 4.740 0.000 0.000 0.186 95 N C -0.332 175.197 175.510 0.033 0.000 1.110 95 N CA 0.050 53.050 53.050 -0.083 0.000 0.912 95 N CB 0.147 38.497 38.487 -0.228 0.000 0.968 95 N HN 0.306 nan 8.380 nan 0.000 0.448 96 I N 0.937 121.524 120.570 0.028 0.000 2.342 96 I HA 0.184 4.355 4.170 0.000 0.000 0.291 96 I C 1.209 177.320 176.117 -0.010 0.000 1.010 96 I CA -0.759 60.546 61.300 0.007 0.000 1.308 96 I CB 1.209 39.155 38.000 -0.090 0.000 1.400 96 I HN -0.062 nan 8.210 nan 0.000 0.488 97 G N 3.856 112.659 108.800 0.004 0.000 2.588 97 G HA2 0.309 4.269 3.960 0.000 0.000 0.278 97 G HA3 0.309 4.269 3.960 0.000 0.000 0.278 97 G C 0.076 174.947 174.900 -0.049 0.000 1.307 97 G CA -0.490 44.593 45.100 -0.028 0.000 1.016 97 G HN 0.695 nan 8.290 nan 0.000 0.503 98 S N -0.938 114.688 115.700 -0.124 0.000 2.593 98 S HA 0.539 5.009 4.470 0.000 0.000 0.269 98 S C 0.595 174.874 174.600 -0.534 0.000 1.334 98 S CA -0.037 58.035 58.200 -0.215 0.000 1.015 98 S CB 0.999 64.101 63.200 -0.163 0.000 0.912 98 S HN 1.366 nan 8.310 nan 0.000 0.541 99 A N 2.190 124.567 122.820 -0.738 0.000 2.466 99 A HA 0.440 4.760 4.320 0.000 0.000 0.238 99 A C -0.556 176.729 177.584 -0.499 0.000 1.074 99 A CA -1.038 50.374 52.037 -1.041 0.000 0.774 99 A CB -0.521 18.140 19.000 -0.565 0.000 1.015 99 A HN 0.864 nan 8.150 nan 0.000 0.498 100 P HA 0.011 nan 4.420 nan 0.000 0.245 100 P C 0.325 177.397 177.300 -0.379 0.000 1.203 100 P CA 0.429 63.285 63.100 -0.405 0.000 0.792 100 P CB 0.283 31.886 31.700 -0.162 0.000 0.997 101 N N -0.190 118.312 118.700 -0.329 0.000 2.376 101 N HA -0.069 4.671 4.740 0.000 0.000 0.177 101 N C 0.142 175.624 175.510 -0.046 0.000 1.024 101 N CA 0.384 53.349 53.050 -0.141 0.000 0.893 101 N CB -0.838 37.587 38.487 -0.104 0.000 0.980 101 N HN 0.052 nan 8.380 nan 0.000 0.439 102 Y N 0.300 120.541 120.300 -0.097 0.000 3.108 102 Y HA -0.238 4.312 4.550 0.000 0.000 0.208 102 Y C -0.051 175.784 175.900 -0.109 0.000 1.245 102 Y CA 0.102 58.122 58.100 -0.134 0.000 1.171 102 Y CB -2.778 35.574 38.460 -0.181 0.000 1.331 102 Y HN -0.164 nan 8.280 nan 0.000 0.534 103 T N 1.736 116.298 114.554 0.015 0.000 2.853 103 T HA 0.391 4.742 4.350 0.000 0.000 0.298 103 T C 0.900 175.615 174.700 0.025 0.000 0.978 103 T CA -0.362 61.742 62.100 0.008 0.000 1.152 103 T CB 0.589 69.450 68.868 -0.012 0.000 0.914 103 T HN 0.218 nan 8.240 nan 0.000 0.539 104 I N 3.489 124.082 120.570 0.037 0.000 2.441 104 I HA 0.118 4.288 4.170 0.000 0.000 0.287 104 I C 1.060 177.241 176.117 0.107 0.000 1.049 104 I CA -0.596 60.764 61.300 0.100 0.000 1.381 104 I CB 0.470 38.552 38.000 0.137 0.000 1.409 104 I HN 0.628 nan 8.210 nan 0.000 0.523 105 N N 4.454 123.231 118.700 0.129 0.000 2.223 105 N HA -0.109 4.632 4.740 0.000 0.000 0.271 105 N C 1.094 176.687 175.510 0.138 0.000 1.315 105 N CA 0.549 53.668 53.050 0.115 0.000 0.835 105 N CB 0.809 39.364 38.487 0.114 0.000 1.066 105 N HN 0.771 nan 8.380 nan 0.000 0.486 106 A N 4.051 126.918 122.820 0.078 0.000 1.933 106 A HA -0.134 4.186 4.320 0.000 0.000 0.218 106 A C 2.210 179.833 177.584 0.066 0.000 1.175 106 A CA 1.741 53.809 52.037 0.053 0.000 0.628 106 A CB -1.070 17.943 19.000 0.021 0.000 0.814 106 A HN 0.844 nan 8.150 nan 0.000 0.444 107 A N -1.472 121.402 122.820 0.089 0.000 1.972 107 A HA -0.178 4.142 4.320 0.000 0.000 0.219 107 A C 2.097 179.783 177.584 0.170 0.000 1.169 107 A CA 1.254 53.351 52.037 0.100 0.000 0.635 107 A CB -0.831 18.224 19.000 0.093 0.000 0.810 107 A HN 0.867 nan 8.150 nan 0.000 0.446 108 W N 0.362 121.647 121.300 -0.025 0.000 2.379 108 W HA -0.126 4.534 4.660 0.001 0.000 0.307 108 W C 1.638 178.145 176.519 -0.021 0.000 1.200 108 W CA 1.220 58.543 57.345 -0.038 0.000 1.297 108 W CB -0.174 29.262 29.460 -0.040 0.000 1.140 108 W HN 0.287 nan 8.180 nan 0.000 0.507 109 L N 0.884 122.105 121.223 -0.004 0.000 2.079 109 L HA -0.291 4.049 4.340 0.000 0.000 0.210 109 L C 2.032 178.804 176.870 -0.163 0.000 1.081 109 L CA 1.908 56.677 54.840 -0.120 0.000 0.752 109 L CB -1.042 40.989 42.059 -0.046 0.000 0.896 109 L HN 0.085 nan 8.230 nan 0.000 0.433 110 N N -0.637 118.003 118.700 -0.099 0.000 2.166 110 N HA -0.220 4.520 4.740 0.000 0.000 0.186 110 N C 1.922 177.360 175.510 -0.120 0.000 1.019 110 N CA 0.661 53.651 53.050 -0.099 0.000 0.856 110 N CB -0.025 38.435 38.487 -0.044 0.000 0.993 110 N HN 0.124 nan 8.380 nan 0.000 0.426 111 R N 1.595 122.014 120.500 -0.135 0.000 2.075 111 R HA 0.045 4.385 4.340 0.000 0.000 0.232 111 R C 1.760 177.878 176.300 -0.303 0.000 1.126 111 R CA 1.134 57.130 56.100 -0.174 0.000 0.963 111 R CB -0.583 29.661 30.300 -0.094 0.000 0.858 111 R HN 0.222 nan 8.270 nan 0.000 0.435 112 I N 0.449 120.748 120.570 -0.452 0.000 2.208 112 I HA -0.304 3.866 4.170 0.000 0.000 0.245 112 I C 2.618 178.665 176.117 -0.117 0.000 1.097 112 I CA 1.754 62.815 61.300 -0.399 0.000 1.363 112 I CB -0.397 37.325 38.000 -0.464 0.000 1.051 112 I HN 0.369 nan 8.210 nan 0.000 0.413 113 Q N 0.386 120.174 119.800 -0.021 0.000 2.124 113 Q HA -0.247 4.093 4.340 0.000 0.000 0.202 113 Q C 2.322 178.296 176.000 -0.044 0.000 0.977 113 Q CA 1.351 57.190 55.803 0.061 0.000 0.850 113 Q CB 0.094 28.721 28.738 -0.185 0.000 0.901 113 Q HN 0.437 nan 8.270 nan 0.000 0.429 114 Q N -0.395 119.308 119.800 -0.162 0.000 2.061 114 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 114 Q C 2.227 177.808 176.000 -0.699 0.000 0.984 114 Q CA 1.515 57.142 55.803 -0.294 0.000 0.846 114 Q CB -0.382 28.203 28.738 -0.255 0.000 0.902 114 Q HN 0.319 nan 8.270 nan 0.000 0.421 115 V N 0.303 119.834 119.914 -0.638 0.000 2.358 115 V HA -0.189 3.931 4.120 0.000 0.000 0.246 115 V C 2.532 178.435 176.094 -0.318 0.000 1.047 115 V CA 1.185 63.075 62.300 -0.684 0.000 1.035 115 V CB -0.647 30.981 31.823 -0.326 0.000 0.658 115 V HN 0.084 nan 8.190 nan 0.000 0.452 116 V N 0.381 120.194 119.914 -0.168 0.000 2.282 116 V HA -0.304 3.816 4.120 0.000 0.000 0.249 116 V C 2.306 178.460 176.094 0.100 0.000 1.057 116 V CA 2.359 64.635 62.300 -0.040 0.000 1.032 116 V CB -0.714 31.049 31.823 -0.101 0.000 0.645 116 V HN 0.564 nan 8.190 nan 0.000 0.447 117 D N -1.098 119.360 120.400 0.097 0.000 2.178 117 D HA -0.164 4.477 4.640 0.000 0.000 0.201 117 D C 2.062 178.539 176.300 0.294 0.000 0.980 117 D CA 1.128 55.277 54.000 0.248 0.000 0.842 117 D CB -0.296 40.624 40.800 0.199 0.000 0.948 117 D HN 0.489 nan 8.370 nan 0.000 0.472 118 Y N 1.107 121.485 120.300 0.130 0.000 2.193 118 Y HA -0.129 4.421 4.550 0.000 0.000 0.285 118 Y C 2.467 178.423 175.900 0.093 0.000 1.166 118 Y CA 0.515 58.668 58.100 0.088 0.000 1.181 118 Y CB -1.126 37.366 38.460 0.053 0.000 0.976 118 Y HN -0.044 nan 8.280 nan 0.000 0.520 119 A N -1.397 121.589 122.820 0.277 0.000 1.887 119 A HA -0.127 4.193 4.320 0.000 0.000 0.212 119 A C 2.115 179.828 177.584 0.216 0.000 1.198 119 A CA 0.783 52.946 52.037 0.209 0.000 0.628 119 A CB -1.277 17.839 19.000 0.193 0.000 0.847 119 A HN 0.435 nan 8.150 nan 0.000 0.449 120 Y N 1.554 121.937 120.300 0.139 0.000 2.224 120 Y HA -0.194 4.356 4.550 0.001 0.000 0.289 120 Y C 1.817 177.780 175.900 0.106 0.000 1.146 120 Y CA 2.061 60.245 58.100 0.139 0.000 1.182 120 Y CB -0.090 38.523 38.460 0.256 0.000 0.983 120 Y HN 0.309 nan 8.280 nan 0.000 0.524 121 N N 0.272 119.119 118.700 0.245 0.000 2.512 121 N HA -0.100 4.641 4.740 0.000 0.000 0.183 121 N C 0.839 176.369 175.510 0.033 0.000 1.073 121 N CA 0.893 54.015 53.050 0.121 0.000 0.911 121 N CB -0.119 38.473 38.487 0.175 0.000 0.964 121 N HN 0.463 nan 8.380 nan 0.000 0.447 122 E N -0.435 119.789 120.200 0.039 0.000 2.444 122 E HA 0.171 4.521 4.350 0.000 0.000 0.191 122 E C 0.801 177.388 176.600 -0.022 0.000 1.041 122 E CA -0.155 56.252 56.400 0.012 0.000 0.883 122 E CB 0.077 29.797 29.700 0.034 0.000 1.024 122 E HN 0.328 nan 8.360 nan 0.000 0.470 123 G N 1.314 110.061 108.800 -0.087 0.000 2.159 123 G HA2 -0.286 3.674 3.960 0.000 0.000 0.256 123 G HA3 -0.286 3.674 3.960 0.000 0.000 0.256 123 G C 0.320 175.169 174.900 -0.086 0.000 0.977 123 G CA 0.229 45.254 45.100 -0.126 0.000 0.652 123 G HN 0.231 nan 8.290 nan 0.000 0.531 124 L N -0.236 120.975 121.223 -0.021 0.000 2.418 124 L HA 0.553 4.893 4.340 0.000 0.000 0.265 124 L C 0.990 177.888 176.870 0.046 0.000 1.143 124 L CA -1.298 53.589 54.840 0.080 0.000 0.809 124 L CB 0.422 42.561 42.059 0.133 0.000 1.124 124 L HN 0.089 nan 8.230 nan 0.000 0.456 125 Y N 0.825 121.188 120.300 0.104 0.000 2.397 125 Y HA 0.327 4.877 4.550 0.000 0.000 0.335 125 Y C 0.182 176.176 175.900 0.156 0.000 1.213 125 Y CA -0.033 58.145 58.100 0.129 0.000 1.391 125 Y CB 1.041 39.560 38.460 0.098 0.000 1.293 125 Y HN 0.107 nan 8.280 nan 0.000 0.557 126 V N 4.922 125.013 119.914 0.295 0.000 2.760 126 V HA 0.430 4.551 4.120 0.000 0.000 0.309 126 V C -0.559 175.657 176.094 0.203 0.000 1.077 126 V CA -1.053 61.381 62.300 0.223 0.000 0.910 126 V CB 1.973 33.907 31.823 0.186 0.000 1.008 126 V HN 0.509 nan 8.190 nan 0.000 0.424 127 I N 5.589 126.264 120.570 0.176 0.000 2.433 127 I HA 0.604 4.774 4.170 0.000 0.000 0.292 127 I C -0.446 175.756 176.117 0.142 0.000 1.001 127 I CA -0.603 60.807 61.300 0.184 0.000 1.119 127 I CB 1.801 39.914 38.000 0.189 0.000 1.289 127 I HN 0.618 nan 8.210 nan 0.000 0.438 128 I N 3.521 124.190 120.570 0.165 0.000 2.646 128 I HA 0.690 4.860 4.170 0.000 0.000 0.299 128 I C -0.978 175.287 176.117 0.247 0.000 1.036 128 I CA -0.507 60.857 61.300 0.106 0.000 1.074 128 I CB 2.001 39.946 38.000 -0.092 0.000 1.258 128 I HN 0.591 nan 8.210 nan 0.000 0.430 129 N N 5.258 124.090 118.700 0.219 0.000 3.229 129 N HA 0.591 5.331 4.740 0.000 0.000 0.315 129 N C -1.393 174.262 175.510 0.243 0.000 1.520 129 N CA -0.907 52.322 53.050 0.298 0.000 0.769 129 N CB 1.471 40.116 38.487 0.263 0.000 1.766 129 N HN 0.740 nan 8.380 nan 0.000 0.618 130 I N 0.485 121.194 120.570 0.233 0.000 2.382 130 I HA 0.246 4.416 4.170 0.000 0.000 0.286 130 I C 0.145 176.346 176.117 0.141 0.000 1.002 130 I CA -0.440 60.977 61.300 0.196 0.000 1.135 130 I CB 1.334 39.379 38.000 0.074 0.000 1.288 130 I HN 0.698 nan 8.210 nan 0.000 0.448 131 H N 4.252 123.365 119.070 0.073 0.000 2.356 131 H HA 0.214 4.770 4.556 0.000 0.000 0.306 131 H C 1.947 177.266 175.328 -0.015 0.000 1.142 131 H CA 1.431 57.498 56.048 0.031 0.000 1.673 131 H CB 0.210 30.038 29.762 0.111 0.000 1.505 131 H HN 0.609 nan 8.280 nan 0.000 0.638 132 G N -0.224 108.765 108.800 0.315 0.000 2.448 132 G HA2 -0.236 3.724 3.960 0.000 0.000 0.219 132 G HA3 -0.236 3.724 3.960 0.000 0.000 0.219 132 G C 0.801 175.761 174.900 0.101 0.000 1.127 132 G CA 1.157 46.449 45.100 0.319 0.000 0.766 132 G HN 0.474 nan 8.290 nan 0.000 0.552 133 D N 0.423 120.811 120.400 -0.020 0.000 2.221 133 D HA -0.015 4.625 4.640 0.000 0.000 0.204 133 D C 2.428 178.408 176.300 -0.534 0.000 0.982 133 D CA 1.166 55.011 54.000 -0.257 0.000 0.857 133 D CB -0.270 40.352 40.800 -0.296 0.000 0.934 133 D HN 0.336 nan 8.370 nan 0.000 0.475 134 G N -1.340 107.165 108.800 -0.492 0.000 2.985 134 G HA2 -0.043 3.917 3.960 0.000 0.000 0.209 134 G HA3 -0.043 3.917 3.960 0.000 0.000 0.209 134 G C -0.299 174.340 174.900 -0.435 0.000 1.165 134 G CA -0.191 44.578 45.100 -0.552 0.000 0.776 134 G HN 0.148 nan 8.290 nan 0.000 0.541 135 Y N 0.216 120.401 120.300 -0.191 0.000 2.320 135 Y HA 0.276 4.826 4.550 0.000 0.000 0.334 135 Y C 1.182 176.999 175.900 -0.138 0.000 1.055 135 Y CA -1.274 56.746 58.100 -0.133 0.000 1.143 135 Y CB 1.292 39.718 38.460 -0.058 0.000 1.193 135 Y HN -0.030 nan 8.280 nan 0.000 0.477 136 N N 0.417 119.119 118.700 0.003 0.000 2.205 136 N HA -0.188 4.553 4.740 0.000 0.000 0.186 136 N C 1.525 177.023 175.510 -0.019 0.000 1.015 136 N CA 1.609 54.623 53.050 -0.060 0.000 0.862 136 N CB 0.039 38.434 38.487 -0.154 0.000 0.986 136 N HN 0.596 nan 8.380 nan 0.000 0.429 137 S N -0.800 114.898 115.700 -0.003 0.000 2.593 137 S HA 0.132 4.602 4.470 0.000 0.000 0.217 137 S C 0.462 175.065 174.600 0.005 0.000 0.966 137 S CA -0.335 57.847 58.200 -0.029 0.000 0.914 137 S CB 0.038 63.186 63.200 -0.087 0.000 0.776 137 S HN -0.099 nan 8.310 nan 0.000 0.523 138 V N 2.689 122.642 119.914 0.066 0.000 2.439 138 V HA 0.282 4.402 4.120 0.000 0.000 0.282 138 V C 0.289 176.437 176.094 0.090 0.000 1.039 138 V CA -0.751 61.613 62.300 0.107 0.000 0.913 138 V CB 1.448 33.389 31.823 0.196 0.000 0.983 138 V HN 0.515 nan 8.190 nan 0.000 0.460 139 Q N 3.303 123.154 119.800 0.085 0.000 2.255 139 Q HA 0.315 4.655 4.340 0.000 0.000 0.280 139 Q C 1.141 177.193 176.000 0.086 0.000 1.068 139 Q CA 1.048 56.893 55.803 0.071 0.000 0.911 139 Q CB 0.291 29.064 28.738 0.059 0.000 1.157 139 Q HN 1.158 nan 8.270 nan 0.000 0.380 140 G N 2.767 111.622 108.800 0.093 0.000 2.195 140 G HA2 -0.251 3.710 3.960 0.000 0.000 0.246 140 G HA3 -0.251 3.710 3.960 0.000 0.000 0.246 140 G C 0.361 175.390 174.900 0.214 0.000 0.984 140 G CA -0.241 44.939 45.100 0.135 0.000 0.633 140 G HN 0.976 nan 8.290 nan 0.000 0.525 141 G N 0.246 109.130 108.800 0.139 0.000 2.305 141 G HA2 0.371 4.331 3.960 0.000 0.000 0.243 141 G HA3 0.371 4.331 3.960 0.000 0.000 0.243 141 G C 0.966 175.912 174.900 0.076 0.000 1.288 141 G CA 0.730 45.867 45.100 0.061 0.000 0.901 141 G HN 1.113 nan 8.290 nan 0.000 0.516 142 W N 1.848 123.118 121.300 -0.050 0.000 2.340 142 W HA 0.199 4.859 4.660 0.000 0.000 0.250 142 W C -0.262 176.175 176.519 -0.137 0.000 0.952 142 W CA -0.496 56.802 57.345 -0.079 0.000 1.219 142 W CB 0.002 29.419 29.460 -0.071 0.000 0.921 142 W HN 0.374 nan 8.180 nan 0.000 0.603 143 L N 3.755 124.359 121.223 -1.030 0.000 2.399 143 L HA 0.420 4.760 4.340 0.000 0.000 0.257 143 L C -0.779 175.773 176.870 -0.531 0.000 1.236 143 L CA 0.001 54.226 54.840 -1.025 0.000 1.144 143 L CB -0.520 40.681 42.059 -1.429 0.000 1.379 143 L HN -0.063 nan 8.230 nan 0.000 0.414 144 L N 4.143 125.199 121.223 -0.279 0.000 2.316 144 L HA 0.288 4.628 4.340 0.000 0.000 0.280 144 L C 1.378 178.180 176.870 -0.113 0.000 1.006 144 L CA -0.713 54.011 54.840 -0.195 0.000 0.836 144 L CB 1.685 43.646 42.059 -0.163 0.000 1.221 144 L HN 0.355 nan 8.230 nan 0.000 0.418 145 V N 0.584 120.410 119.914 -0.148 0.000 2.568 145 V HA -0.239 3.881 4.120 0.000 0.000 0.253 145 V C 1.443 177.222 176.094 -0.526 0.000 1.072 145 V CA 2.218 64.404 62.300 -0.190 0.000 1.084 145 V CB -1.015 30.705 31.823 -0.171 0.000 0.676 145 V HN 1.046 nan 8.190 nan 0.000 0.469 146 N N 1.038 119.317 118.700 -0.701 0.000 2.336 146 N HA 0.261 5.002 4.740 0.000 0.000 0.189 146 N C 1.007 176.315 175.510 -0.336 0.000 1.113 146 N CA 0.487 52.984 53.050 -0.920 0.000 0.858 146 N CB -0.079 37.976 38.487 -0.720 0.000 0.970 146 N HN 0.589 nan 8.380 nan 0.000 0.471 147 G N -0.595 108.088 108.800 -0.195 0.000 2.491 147 G HA2 0.336 4.296 3.960 0.000 0.000 0.242 147 G HA3 0.336 4.296 3.960 0.000 0.000 0.242 147 G C 0.902 175.795 174.900 -0.012 0.000 1.266 147 G CA -0.381 44.679 45.100 -0.067 0.000 0.844 147 G HN 0.241 nan 8.290 nan 0.000 0.571 148 G N 0.423 109.232 108.800 0.015 0.000 2.511 148 G HA2 -0.123 3.837 3.960 0.000 0.000 0.217 148 G HA3 -0.123 3.837 3.960 0.000 0.000 0.217 148 G C 0.944 175.875 174.900 0.052 0.000 1.133 148 G CA 0.058 45.181 45.100 0.038 0.000 0.792 148 G HN 0.574 nan 8.290 nan 0.000 0.539 149 N N 0.607 119.340 118.700 0.056 0.000 3.112 149 N HA 0.149 4.889 4.740 0.000 0.000 0.270 149 N C 1.295 176.856 175.510 0.085 0.000 1.385 149 N CA -0.352 52.738 53.050 0.067 0.000 0.986 149 N CB 0.550 39.075 38.487 0.064 0.000 1.261 149 N HN 0.030 nan 8.380 nan 0.000 0.495 150 Q N -0.148 119.708 119.800 0.094 0.000 2.170 150 Q HA -0.064 4.276 4.340 0.000 0.000 0.203 150 Q C 1.075 177.152 176.000 0.128 0.000 0.976 150 Q CA 1.288 57.167 55.803 0.127 0.000 0.858 150 Q CB -0.185 28.632 28.738 0.132 0.000 0.907 150 Q HN 0.476 nan 8.270 nan 0.000 0.433 151 T N 1.314 115.930 114.554 0.104 0.000 2.684 151 T HA -0.150 4.200 4.350 0.000 0.000 0.267 151 T C 1.845 176.606 174.700 0.103 0.000 1.036 151 T CA 1.640 63.801 62.100 0.101 0.000 1.148 151 T CB -0.209 68.708 68.868 0.083 0.000 0.863 151 T HN 0.434 nan 8.240 nan 0.000 0.436 152 A N 0.858 123.736 122.820 0.096 0.000 1.898 152 A HA 0.029 4.349 4.320 0.000 0.000 0.216 152 A C 2.288 179.899 177.584 0.044 0.000 1.181 152 A CA 1.065 53.159 52.037 0.095 0.000 0.620 152 A CB -0.743 18.318 19.000 0.101 0.000 0.819 152 A HN 0.516 nan 8.150 nan 0.000 0.442 153 I N -0.376 120.246 120.570 0.087 0.000 2.163 153 I HA -0.323 3.847 4.170 0.000 0.000 0.243 153 I C 2.499 178.690 176.117 0.123 0.000 1.085 153 I CA 1.870 63.251 61.300 0.136 0.000 1.347 153 I CB -0.291 37.779 38.000 0.118 0.000 1.044 153 I HN 0.291 nan 8.210 nan 0.000 0.408 154 K N 0.149 120.629 120.400 0.133 0.000 2.097 154 K HA -0.228 4.092 4.320 0.000 0.000 0.205 154 K C 2.076 178.780 176.600 0.174 0.000 1.050 154 K CA 1.420 57.820 56.287 0.188 0.000 0.938 154 K CB -0.115 32.516 32.500 0.218 0.000 0.718 154 K HN 0.145 nan 8.250 nan 0.000 0.442 155 E N 1.636 121.898 120.200 0.104 0.000 2.072 155 E HA -0.186 4.164 4.350 0.000 0.000 0.191 155 E C 1.825 178.396 176.600 -0.050 0.000 0.985 155 E CA 1.506 57.957 56.400 0.084 0.000 0.801 155 E CB 0.062 29.844 29.700 0.138 0.000 0.750 155 E HN 0.126 nan 8.360 nan 0.000 0.452 156 K N -1.057 119.124 120.400 -0.366 0.000 2.032 156 K HA -0.229 4.091 4.320 0.000 0.000 0.209 156 K C 2.222 178.606 176.600 -0.360 0.000 1.048 156 K CA 1.537 57.221 56.287 -1.005 0.000 0.927 156 K CB -0.475 31.137 32.500 -1.479 0.000 0.712 156 K HN 0.216 nan 8.250 nan 0.000 0.441 157 Y N 1.866 122.116 120.300 -0.083 0.000 2.128 157 Y HA -0.270 4.281 4.550 0.000 0.000 0.284 157 Y C 2.279 178.265 175.900 0.143 0.000 1.154 157 Y CA 2.191 60.390 58.100 0.165 0.000 1.149 157 Y CB -0.218 38.330 38.460 0.147 0.000 0.976 157 Y HN 0.038 nan 8.280 nan 0.000 0.505 158 K N 0.205 120.696 120.400 0.151 0.000 2.020 158 K HA -0.229 4.092 4.320 0.000 0.000 0.212 158 K C 2.052 178.664 176.600 0.021 0.000 1.050 158 K CA 1.870 58.205 56.287 0.080 0.000 0.929 158 K CB -0.116 32.448 32.500 0.107 0.000 0.714 158 K HN 0.147 nan 8.250 nan 0.000 0.443 159 K N 0.569 120.971 120.400 0.003 0.000 2.097 159 K HA -0.077 4.243 4.320 0.000 0.000 0.206 159 K C 2.187 178.748 176.600 -0.065 0.000 1.049 159 K CA 0.898 57.188 56.287 0.005 0.000 0.933 159 K CB -0.326 32.230 32.500 0.093 0.000 0.717 159 K HN 0.089 nan 8.250 nan 0.000 0.442 160 V N -0.440 119.380 119.914 -0.157 0.000 2.270 160 V HA -0.203 3.917 4.120 0.000 0.000 0.245 160 V C 2.011 177.885 176.094 -0.366 0.000 1.043 160 V CA 1.547 63.666 62.300 -0.301 0.000 1.014 160 V CB -0.505 31.096 31.823 -0.370 0.000 0.645 160 V HN 0.348 nan 8.190 nan 0.000 0.447 161 W N 0.024 121.146 121.300 -0.297 0.000 2.374 161 W HA -0.166 4.495 4.660 0.000 0.000 0.288 161 W C 2.684 179.095 176.519 -0.179 0.000 1.218 161 W CA 1.258 58.443 57.345 -0.267 0.000 1.245 161 W CB -0.138 29.164 29.460 -0.264 0.000 1.126 161 W HN 0.253 nan 8.180 nan 0.000 0.545 162 Q N -0.050 119.801 119.800 0.085 0.000 2.077 162 Q HA -0.307 4.033 4.340 0.000 0.000 0.206 162 Q C 2.132 178.147 176.000 0.025 0.000 0.989 162 Q CA 1.954 57.786 55.803 0.049 0.000 0.853 162 Q CB -0.423 28.326 28.738 0.018 0.000 0.907 162 Q HN 0.465 nan 8.270 nan 0.000 0.418 163 Q N -0.061 119.720 119.800 -0.032 0.000 2.083 163 Q HA -0.104 4.236 4.340 0.000 0.000 0.198 163 Q C 2.107 178.074 176.000 -0.055 0.000 0.969 163 Q CA 1.002 56.775 55.803 -0.049 0.000 0.838 163 Q CB -0.010 28.683 28.738 -0.075 0.000 0.900 163 Q HN 0.405 nan 8.270 nan 0.000 0.436 164 I N 0.736 121.229 120.570 -0.129 0.000 2.179 164 I HA -0.284 3.886 4.170 0.000 0.000 0.242 164 I C 2.451 178.605 176.117 0.061 0.000 1.088 164 I CA 1.059 62.295 61.300 -0.105 0.000 1.357 164 I CB -0.442 37.270 38.000 -0.480 0.000 1.051 164 I HN 0.158 nan 8.210 nan 0.000 0.409 165 A N 0.349 123.223 122.820 0.090 0.000 1.902 165 A HA -0.209 4.111 4.320 0.000 0.000 0.217 165 A C 2.396 180.127 177.584 0.244 0.000 1.181 165 A CA 2.494 54.662 52.037 0.218 0.000 0.623 165 A CB -1.152 18.017 19.000 0.282 0.000 0.818 165 A HN 0.397 nan 8.150 nan 0.000 0.443 166 T N -0.357 114.271 114.554 0.124 0.000 2.746 166 T HA -0.146 4.205 4.350 0.000 0.000 0.267 166 T C 2.028 176.751 174.700 0.039 0.000 1.039 166 T CA 1.847 63.994 62.100 0.078 0.000 1.142 166 T CB -0.187 68.700 68.868 0.031 0.000 0.866 166 T HN 0.503 nan 8.240 nan 0.000 0.444 167 K N 0.730 121.110 120.400 -0.035 0.000 2.103 167 K HA -0.012 4.309 4.320 0.000 0.000 0.207 167 K C 0.948 177.335 176.600 -0.354 0.000 1.048 167 K CA 1.383 57.519 56.287 -0.250 0.000 0.930 167 K CB -0.372 31.879 32.500 -0.415 0.000 0.716 167 K HN 0.363 nan 8.250 nan 0.000 0.444 168 F N 0.180 120.187 119.950 0.096 0.000 2.639 168 F HA 0.183 4.710 4.527 0.000 0.000 0.300 168 F C 1.658 177.656 175.800 0.329 0.000 1.109 168 F CA 0.101 58.191 58.000 0.150 0.000 1.335 168 F CB 0.029 39.067 39.000 0.064 0.000 1.014 168 F HN 0.033 nan 8.300 nan 0.000 0.537 169 S N -0.322 115.580 115.700 0.338 0.000 2.399 169 S HA -0.192 4.278 4.470 0.000 0.000 0.231 169 S C 1.620 176.354 174.600 0.223 0.000 1.022 169 S CA 1.410 59.768 58.200 0.263 0.000 0.983 169 S CB -0.287 63.007 63.200 0.157 0.000 0.803 169 S HN 0.347 nan 8.310 nan 0.000 0.480 170 N N 0.353 119.185 118.700 0.219 0.000 2.336 170 N HA 0.179 4.920 4.740 0.000 0.000 0.189 170 N C -0.798 174.745 175.510 0.056 0.000 1.113 170 N CA 0.101 53.207 53.050 0.094 0.000 0.858 170 N CB -0.171 38.317 38.487 0.000 0.000 0.970 170 N HN 0.464 nan 8.380 nan 0.000 0.471 171 Y N 2.066 122.387 120.300 0.036 0.000 2.411 171 Y HA 0.013 4.563 4.550 0.001 0.000 0.333 171 Y C 1.379 177.333 175.900 0.091 0.000 1.186 171 Y CA -0.925 57.161 58.100 -0.023 0.000 1.381 171 Y CB 0.277 38.647 38.460 -0.150 0.000 1.273 171 Y HN 0.139 nan 8.280 nan 0.000 0.546 172 N N 0.446 119.346 118.700 0.333 0.000 2.328 172 N HA -0.022 4.719 4.740 0.000 0.000 0.277 172 N C 0.140 175.786 175.510 0.228 0.000 1.286 172 N CA -0.141 53.053 53.050 0.239 0.000 0.949 172 N CB 0.256 38.855 38.487 0.187 0.000 1.136 172 N HN 0.469 nan 8.380 nan 0.000 0.550 173 D N -1.170 119.333 120.400 0.171 0.000 2.392 173 D HA -0.010 4.631 4.640 0.000 0.000 0.228 173 D C 1.204 177.639 176.300 0.225 0.000 1.003 173 D CA 0.440 54.574 54.000 0.222 0.000 0.917 173 D CB -0.126 40.846 40.800 0.287 0.000 0.890 173 D HN 0.459 nan 8.370 nan 0.000 0.532 174 R N -0.305 120.230 120.500 0.057 0.000 2.280 174 R HA 0.017 4.357 4.340 0.000 0.000 0.207 174 R C 0.343 176.732 176.300 0.148 0.000 1.043 174 R CA 0.019 55.983 56.100 -0.227 0.000 1.006 174 R CB 0.137 30.140 30.300 -0.496 0.000 0.885 174 R HN 0.065 nan 8.270 nan 0.000 0.467 175 L N 1.430 122.808 121.223 0.259 0.000 2.272 175 L HA 0.385 4.725 4.340 0.000 0.000 0.289 175 L C -0.705 176.216 176.870 0.086 0.000 1.032 175 L CA -0.220 54.726 54.840 0.178 0.000 0.810 175 L CB 1.058 43.173 42.059 0.093 0.000 1.205 175 L HN -0.100 nan 8.230 nan 0.000 0.422 176 I N 5.198 125.859 120.570 0.153 0.000 2.441 176 I HA 0.354 4.524 4.170 0.000 0.000 0.295 176 I C -0.879 175.417 176.117 0.299 0.000 0.994 176 I CA -0.543 60.861 61.300 0.172 0.000 1.144 176 I CB 1.295 39.443 38.000 0.247 0.000 1.314 176 I HN 0.354 nan 8.210 nan 0.000 0.445 177 F N 3.827 123.904 119.950 0.212 0.000 2.420 177 F HA 0.418 4.945 4.527 0.001 0.000 0.342 177 F C 0.428 176.377 175.800 0.248 0.000 1.113 177 F CA -1.284 56.868 58.000 0.254 0.000 1.059 177 F CB 0.978 40.096 39.000 0.196 0.000 1.128 177 F HN 0.412 nan 8.300 nan 0.000 0.475 178 E N 0.895 121.317 120.200 0.370 0.000 2.145 178 E HA 0.276 4.626 4.350 0.000 0.000 0.270 178 E C 0.524 177.045 176.600 -0.132 0.000 0.906 178 E CA -0.220 56.248 56.400 0.113 0.000 0.761 178 E CB 1.368 31.173 29.700 0.175 0.000 1.116 178 E HN 0.665 nan 8.360 nan 0.000 0.408 179 S N 4.976 120.243 115.700 -0.721 0.000 2.383 179 S HA -0.133 4.337 4.470 0.000 0.000 0.229 179 S C 1.011 175.590 174.600 -0.035 0.000 1.030 179 S CA 1.257 58.792 58.200 -1.108 0.000 1.002 179 S CB -0.452 62.115 63.200 -1.055 0.000 0.829 179 S HN 0.648 nan 8.310 nan 0.000 0.467 180 M N -2.016 117.566 119.600 -0.031 0.000 3.069 180 M HA 0.510 4.991 4.480 0.000 0.000 0.274 180 M C -0.427 175.814 176.300 -0.098 0.000 1.146 180 M CA -0.824 54.464 55.300 -0.020 0.000 0.807 180 M CB 1.025 33.577 32.600 -0.080 0.000 1.621 180 M HN -0.012 nan 8.290 nan 0.000 0.521 181 N N 0.222 118.787 118.700 -0.225 0.000 2.107 181 N HA 0.294 5.034 4.740 0.000 0.000 0.230 181 N C -0.931 174.349 175.510 -0.383 0.000 1.139 181 N CA 0.444 53.318 53.050 -0.293 0.000 1.110 181 N CB 0.795 38.946 38.487 -0.559 0.000 1.474 181 N HN 0.748 nan 8.380 nan 0.000 0.525 182 E N 0.280 120.167 120.200 -0.521 0.000 2.101 182 E HA 0.367 4.717 4.350 0.000 0.000 0.260 182 E C -1.324 174.966 176.600 -0.517 0.000 0.897 182 E CA -0.445 55.665 56.400 -0.483 0.000 0.744 182 E CB 1.988 31.501 29.700 -0.312 0.000 1.140 182 E HN 0.070 nan 8.360 nan 0.000 0.419 183 V N 5.625 125.264 119.914 -0.459 0.000 2.357 183 V HA 0.532 4.653 4.120 0.000 0.000 0.284 183 V C -0.592 175.157 176.094 -0.576 0.000 1.018 183 V CA -0.544 61.509 62.300 -0.411 0.000 0.841 183 V CB 0.041 31.671 31.823 -0.321 0.000 0.991 183 V HN 0.551 nan 8.190 nan 0.000 0.437 184 F N 2.911 122.325 119.950 -0.894 0.000 3.250 184 F HA 0.572 5.099 4.527 0.000 0.000 0.326 184 F C -0.129 175.253 175.800 -0.696 0.000 1.154 184 F CA -1.474 55.712 58.000 -1.356 0.000 0.870 184 F CB 1.019 39.066 39.000 -1.589 0.000 1.476 184 F HN 0.405 nan 8.300 nan 0.000 0.491 185 D N -1.147 118.813 120.400 -0.733 0.000 2.363 185 D HA 0.392 5.033 4.640 0.000 0.000 0.214 185 D C 1.481 177.338 176.300 -0.738 0.000 1.093 185 D CA 0.454 54.143 54.000 -0.518 0.000 0.837 185 D CB 0.429 41.222 40.800 -0.011 0.000 0.948 185 D HN 1.589 nan 8.370 nan 0.000 0.507 186 G N 0.381 108.191 108.800 -1.650 0.000 2.195 186 G HA2 -0.292 3.668 3.960 0.000 0.000 0.246 186 G HA3 -0.292 3.668 3.960 0.000 0.000 0.246 186 G C 0.097 174.639 174.900 -0.595 0.000 0.984 186 G CA -0.023 44.361 45.100 -1.194 0.000 0.633 186 G HN 0.574 nan 8.290 nan 0.000 0.525 187 N N -0.123 118.375 118.700 -0.337 0.000 2.472 187 N HA 0.474 5.214 4.740 0.000 0.000 0.277 187 N C 0.660 176.218 175.510 0.080 0.000 1.081 187 N CA -0.495 52.549 53.050 -0.010 0.000 0.973 187 N CB 0.611 39.145 38.487 0.078 0.000 1.105 187 N HN 0.176 nan 8.380 nan 0.000 0.470 188 Y N 0.931 121.390 120.300 0.264 0.000 2.482 188 Y HA 0.266 4.816 4.550 0.000 0.000 0.270 188 Y C 1.704 177.758 175.900 0.255 0.000 1.152 188 Y CA 0.129 58.395 58.100 0.277 0.000 1.292 188 Y CB 0.400 38.954 38.460 0.157 0.000 1.070 188 Y HN 0.573 nan 8.280 nan 0.000 0.528 189 G N -0.310 108.648 108.800 0.265 0.000 2.531 189 G HA2 0.047 4.007 3.960 0.000 0.000 0.253 189 G HA3 0.047 4.007 3.960 0.000 0.000 0.253 189 G C -0.548 174.291 174.900 -0.101 0.000 1.439 189 G CA -0.749 44.453 45.100 0.171 0.000 1.056 189 G HN 0.011 nan 8.290 nan 0.000 0.555 190 N N 1.466 120.060 118.700 -0.176 0.000 2.458 190 N HA 0.232 4.972 4.740 0.000 0.000 0.258 190 N C -2.350 172.775 175.510 -0.642 0.000 1.219 190 N CA -0.690 52.063 53.050 -0.496 0.000 0.902 190 N CB 0.583 39.010 38.487 -0.100 0.000 1.076 190 N HN 0.081 nan 8.380 nan 0.000 0.455 191 P HA 0.002 nan 4.420 nan 0.000 0.268 191 P C 0.015 176.892 177.300 -0.704 0.000 1.204 191 P CA -0.226 62.078 63.100 -1.327 0.000 0.768 191 P CB 0.398 30.943 31.700 -1.925 0.000 0.842 192 N N 1.965 120.308 118.700 -0.596 0.000 2.440 192 N HA -0.057 4.683 4.740 0.000 0.000 0.265 192 N C 1.133 176.461 175.510 -0.304 0.000 1.239 192 N CA 0.476 53.289 53.050 -0.395 0.000 0.909 192 N CB 0.584 38.788 38.487 -0.472 0.000 1.066 192 N HN 0.329 nan 8.380 nan 0.000 0.474 193 S N 3.791 119.374 115.700 -0.196 0.000 2.382 193 S HA -0.159 4.311 4.470 0.000 0.000 0.228 193 S C 1.942 176.528 174.600 -0.022 0.000 1.027 193 S CA 0.948 59.102 58.200 -0.077 0.000 0.991 193 S CB -0.386 62.769 63.200 -0.076 0.000 0.823 193 S HN 0.633 nan 8.310 nan 0.000 0.469 194 A N 1.106 123.875 122.820 -0.084 0.000 1.877 194 A HA 0.007 4.327 4.320 0.000 0.000 0.216 194 A C 2.115 179.801 177.584 0.170 0.000 1.186 194 A CA 1.442 53.478 52.037 -0.003 0.000 0.620 194 A CB -1.115 17.847 19.000 -0.063 0.000 0.822 194 A HN 0.567 nan 8.150 nan 0.000 0.443 195 Y N -2.052 118.287 120.300 0.065 0.000 2.224 195 Y HA -0.169 4.381 4.550 0.000 0.000 0.289 195 Y C 2.288 178.335 175.900 0.245 0.000 1.146 195 Y CA 0.537 58.727 58.100 0.150 0.000 1.182 195 Y CB -1.276 37.346 38.460 0.271 0.000 0.983 195 Y HN 0.465 nan 8.280 nan 0.000 0.524 196 Y N 0.913 121.349 120.300 0.226 0.000 2.224 196 Y HA -0.214 4.336 4.550 0.000 0.000 0.289 196 Y C 2.492 178.436 175.900 0.073 0.000 1.146 196 Y CA 1.574 59.785 58.100 0.185 0.000 1.182 196 Y CB -0.807 37.652 38.460 -0.001 0.000 0.983 196 Y HN 0.080 nan 8.280 nan 0.000 0.524 197 T N 0.423 115.098 114.554 0.202 0.000 2.720 197 T HA -0.190 4.160 4.350 0.000 0.000 0.268 197 T C 1.741 176.429 174.700 -0.020 0.000 1.037 197 T CA 1.530 63.667 62.100 0.062 0.000 1.144 197 T CB -0.241 68.646 68.868 0.033 0.000 0.864 197 T HN 0.335 nan 8.240 nan 0.000 0.444 198 N N 1.296 119.966 118.700 -0.050 0.000 2.069 198 N HA -0.036 4.704 4.740 0.000 0.000 0.191 198 N C 1.851 176.888 175.510 -0.788 0.000 1.031 198 N CA 0.780 53.626 53.050 -0.341 0.000 0.852 198 N CB -0.738 37.593 38.487 -0.260 0.000 1.018 198 N HN 0.332 nan 8.380 nan 0.000 0.423 199 L N 1.312 122.284 121.223 -0.418 0.000 2.012 199 L HA -0.190 4.150 4.340 0.000 0.000 0.210 199 L C 1.692 178.481 176.870 -0.135 0.000 1.073 199 L CA 1.486 56.143 54.840 -0.305 0.000 0.748 199 L CB -0.291 41.824 42.059 0.094 0.000 0.891 199 L HN 0.117 nan 8.230 nan 0.000 0.431 200 N N 0.368 119.069 118.700 0.002 0.000 2.149 200 N HA -0.181 4.559 4.740 0.000 0.000 0.188 200 N C 1.811 177.303 175.510 -0.029 0.000 1.019 200 N CA 1.535 54.574 53.050 -0.018 0.000 0.857 200 N CB -0.443 38.002 38.487 -0.069 0.000 0.997 200 N HN 0.531 nan 8.380 nan 0.000 0.426 201 A N 0.772 123.543 122.820 -0.082 0.000 1.902 201 A HA -0.158 4.162 4.320 0.000 0.000 0.217 201 A C 1.799 179.465 177.584 0.137 0.000 1.181 201 A CA 1.072 53.110 52.037 0.001 0.000 0.623 201 A CB -0.821 18.166 19.000 -0.021 0.000 0.818 201 A HN 0.229 nan 8.150 nan 0.000 0.443 202 Y N 0.614 120.926 120.300 0.020 0.000 2.145 202 Y HA -0.177 4.374 4.550 0.000 0.000 0.286 202 Y C 2.435 178.456 175.900 0.201 0.000 1.145 202 Y CA 0.848 58.928 58.100 -0.034 0.000 1.148 202 Y CB -1.154 37.067 38.460 -0.399 0.000 0.981 202 Y HN 0.298 nan 8.280 nan 0.000 0.507 203 N N 0.165 119.031 118.700 0.276 0.000 2.104 203 N HA -0.185 4.555 4.740 0.000 0.000 0.190 203 N C 1.916 177.611 175.510 0.308 0.000 1.024 203 N CA 1.386 54.610 53.050 0.290 0.000 0.853 203 N CB -0.423 38.171 38.487 0.179 0.000 1.008 203 N HN 0.367 nan 8.380 nan 0.000 0.424 204 Q N 0.891 120.815 119.800 0.206 0.000 2.046 204 Q HA 0.081 4.421 4.340 0.000 0.000 0.200 204 Q C 2.031 178.141 176.000 0.184 0.000 0.975 204 Q CA 1.087 56.986 55.803 0.160 0.000 0.836 204 Q CB -0.308 28.494 28.738 0.106 0.000 0.896 204 Q HN 0.390 nan 8.270 nan 0.000 0.428 205 I N -0.073 120.650 120.570 0.256 0.000 2.208 205 I HA -0.250 3.921 4.170 0.000 0.000 0.245 205 I C 2.007 178.257 176.117 0.223 0.000 1.097 205 I CA 1.227 62.681 61.300 0.258 0.000 1.363 205 I CB -0.432 37.799 38.000 0.385 0.000 1.051 205 I HN 0.251 nan 8.210 nan 0.000 0.413 206 F N 1.455 121.500 119.950 0.159 0.000 2.069 206 F HA -0.240 4.287 4.527 0.000 0.000 0.298 206 F C 2.349 178.058 175.800 -0.152 0.000 1.113 206 F CA 1.883 59.806 58.000 -0.128 0.000 1.214 206 F CB -0.737 38.174 39.000 -0.148 0.000 0.978 206 F HN -0.216 nan 8.300 nan 0.000 0.474 207 V N 1.033 120.801 119.914 -0.244 0.000 2.255 207 V HA -0.324 3.796 4.120 0.000 0.000 0.247 207 V C 2.190 178.136 176.094 -0.246 0.000 1.051 207 V CA 2.395 64.477 62.300 -0.363 0.000 1.018 207 V CB -0.806 30.985 31.823 -0.053 0.000 0.641 207 V HN 0.346 nan 8.190 nan 0.000 0.445 208 D N -0.445 119.896 120.400 -0.099 0.000 2.144 208 D HA -0.109 4.531 4.640 0.000 0.000 0.200 208 D C 2.269 178.427 176.300 -0.237 0.000 0.978 208 D CA 1.644 55.574 54.000 -0.116 0.000 0.833 208 D CB -0.377 40.381 40.800 -0.069 0.000 0.961 208 D HN 0.408 nan 8.370 nan 0.000 0.470 209 T N 0.609 115.055 114.554 -0.180 0.000 2.737 209 T HA -0.080 4.270 4.350 0.000 0.000 0.265 209 T C 2.288 176.900 174.700 -0.147 0.000 1.038 209 T CA 0.695 62.708 62.100 -0.144 0.000 1.144 209 T CB -0.303 68.530 68.868 -0.058 0.000 0.866 209 T HN -0.035 nan 8.240 nan 0.000 0.434 210 V N 1.757 121.529 119.914 -0.238 0.000 2.295 210 V HA -0.159 3.961 4.120 0.000 0.000 0.246 210 V C 2.746 178.780 176.094 -0.100 0.000 1.049 210 V CA 1.485 63.685 62.300 -0.166 0.000 1.024 210 V CB -0.497 31.109 31.823 -0.362 0.000 0.648 210 V HN 0.278 nan 8.190 nan 0.000 0.447 211 R N 0.150 120.565 120.500 -0.141 0.000 2.127 211 R HA -0.135 4.205 4.340 0.000 0.000 0.238 211 R C 2.085 178.361 176.300 -0.041 0.000 1.134 211 R CA 1.249 57.309 56.100 -0.068 0.000 0.975 211 R CB -0.656 29.639 30.300 -0.009 0.000 0.865 211 R HN 0.635 nan 8.270 nan 0.000 0.447 212 Q N 0.282 120.024 119.800 -0.097 0.000 2.451 212 Q HA 0.005 4.345 4.340 0.000 0.000 0.206 212 Q C 0.487 176.463 176.000 -0.039 0.000 0.947 212 Q CA 0.538 56.286 55.803 -0.091 0.000 0.937 212 Q CB 0.302 28.910 28.738 -0.215 0.000 1.025 212 Q HN 0.386 nan 8.270 nan 0.000 0.511 213 T N -2.796 111.749 114.554 -0.015 0.000 2.788 213 T HA 0.492 4.842 4.350 0.000 0.000 0.280 213 T C 0.775 175.495 174.700 0.034 0.000 0.984 213 T CA -0.436 61.677 62.100 0.022 0.000 0.972 213 T CB 1.439 70.342 68.868 0.059 0.000 1.039 213 T HN 0.132 nan 8.240 nan 0.000 0.530 214 G N -1.322 107.505 108.800 0.046 0.000 2.543 214 G HA2 0.563 4.523 3.960 0.000 0.000 0.267 214 G HA3 0.563 4.523 3.960 0.000 0.000 0.267 214 G C 0.825 175.759 174.900 0.057 0.000 1.406 214 G CA -0.288 44.838 45.100 0.043 0.000 1.048 214 G HN 1.592 nan 8.290 nan 0.000 0.548 215 G N 0.204 109.033 108.800 0.049 0.000 2.614 215 G HA2 -0.383 3.577 3.960 0.000 0.000 0.303 215 G HA3 -0.383 3.577 3.960 0.000 0.000 0.303 215 G C 1.023 175.949 174.900 0.044 0.000 1.270 215 G CA 0.987 46.119 45.100 0.054 0.000 0.988 215 G HN 1.156 nan 8.290 nan 0.000 0.551 216 N N 1.494 120.227 118.700 0.055 0.000 2.322 216 N HA 0.069 4.810 4.740 0.000 0.000 0.194 216 N C 1.684 177.191 175.510 -0.006 0.000 1.126 216 N CA 0.958 54.024 53.050 0.027 0.000 0.845 216 N CB -0.204 38.310 38.487 0.045 0.000 0.976 216 N HN 0.404 nan 8.380 nan 0.000 0.475 217 N N 0.771 119.483 118.700 0.020 0.000 2.381 217 N HA -0.129 4.611 4.740 0.000 0.000 0.182 217 N C 0.943 176.422 175.510 -0.052 0.000 1.025 217 N CA 0.672 53.718 53.050 -0.008 0.000 0.888 217 N CB -0.389 38.163 38.487 0.108 0.000 0.965 217 N HN 0.558 nan 8.380 nan 0.000 0.438 218 N N 0.368 119.048 118.700 -0.034 0.000 2.512 218 N HA -0.003 4.737 4.740 0.000 0.000 0.183 218 N C 0.896 176.357 175.510 -0.081 0.000 1.073 218 N CA 0.908 53.932 53.050 -0.044 0.000 0.911 218 N CB -0.052 38.427 38.487 -0.014 0.000 0.964 218 N HN 0.125 nan 8.380 nan 0.000 0.447 219 A N 0.126 122.886 122.820 -0.100 0.000 2.312 219 A HA 0.147 4.467 4.320 0.000 0.000 0.215 219 A C 0.977 178.434 177.584 -0.212 0.000 1.256 219 A CA -0.422 51.529 52.037 -0.144 0.000 0.966 219 A CB 0.020 18.960 19.000 -0.099 0.000 1.053 219 A HN 0.396 nan 8.150 nan 0.000 0.510 220 R N -1.204 119.188 120.500 -0.180 0.000 2.774 220 R HA 0.220 4.561 4.340 0.000 0.000 0.269 220 R C -1.028 175.158 176.300 -0.190 0.000 1.068 220 R CA -0.400 55.601 56.100 -0.165 0.000 1.180 220 R CB 0.205 30.389 30.300 -0.194 0.000 1.077 220 R HN 0.274 nan 8.270 nan 0.000 0.513 221 W N 1.410 122.690 121.300 -0.034 0.000 2.216 221 W HA 0.282 4.942 4.660 0.000 0.000 0.326 221 W C -0.327 176.195 176.519 0.006 0.000 1.319 221 W CA -0.324 57.029 57.345 0.012 0.000 1.213 221 W CB 0.517 30.016 29.460 0.066 0.000 1.171 221 W HN 0.271 nan 8.180 nan 0.000 0.557 222 L N 5.067 126.476 121.223 0.310 0.000 2.356 222 L HA 0.475 4.815 4.340 0.000 0.000 0.277 222 L C -0.826 176.265 176.870 0.368 0.000 0.996 222 L CA -1.296 53.735 54.840 0.319 0.000 0.822 222 L CB 1.290 43.466 42.059 0.195 0.000 1.256 222 L HN 0.191 nan 8.230 nan 0.000 0.413 223 L N 5.499 126.920 121.223 0.331 0.000 2.296 223 L HA 0.720 5.060 4.340 0.000 0.000 0.286 223 L C -0.510 176.435 176.870 0.125 0.000 1.023 223 L CA -0.401 54.565 54.840 0.210 0.000 0.812 223 L CB 1.750 43.910 42.059 0.169 0.000 1.223 223 L HN 0.379 nan 8.230 nan 0.000 0.421 224 V N 4.241 124.216 119.914 0.101 0.000 2.656 224 V HA 0.863 4.983 4.120 0.000 0.000 0.307 224 V C -2.803 173.303 176.094 0.020 0.000 1.051 224 V CA -1.537 60.800 62.300 0.062 0.000 0.893 224 V CB 1.676 33.593 31.823 0.156 0.000 0.999 224 V HN 0.747 nan 8.190 nan 0.000 0.426 225 P HA 0.581 nan 4.420 nan 0.000 0.285 225 P C 0.025 177.363 177.300 0.063 0.000 1.285 225 P CA -0.150 62.907 63.100 -0.072 0.000 0.854 225 P CB 2.313 33.923 31.700 -0.150 0.000 1.180 226 G N -0.573 108.176 108.800 -0.084 0.000 2.606 226 G HA2 0.159 4.120 3.960 0.000 0.000 0.262 226 G HA3 0.159 4.120 3.960 0.000 0.000 0.262 226 G C -0.909 174.057 174.900 0.111 0.000 1.394 226 G CA -0.844 44.344 45.100 0.145 0.000 1.044 226 G HN 0.559 nan 8.290 nan 0.000 0.553 227 W N 1.152 122.395 121.300 -0.096 0.000 2.397 227 W HA 0.005 4.665 4.660 0.000 0.000 0.327 227 W C 0.618 176.993 176.519 -0.240 0.000 1.421 227 W CA 0.335 57.473 57.345 -0.345 0.000 1.288 227 W CB -0.111 28.960 29.460 -0.648 0.000 1.312 227 W HN 0.688 nan 8.180 nan 0.000 0.559 228 N N 3.813 122.139 118.700 -0.623 0.000 2.708 228 N HA -0.314 4.426 4.740 0.000 0.000 0.249 228 N C 0.849 176.116 175.510 -0.405 0.000 1.097 228 N CA 2.423 55.053 53.050 -0.700 0.000 0.710 228 N CB -1.334 36.529 38.487 -1.039 0.000 1.032 228 N HN 0.689 nan 8.380 nan 0.000 0.551 229 T N -4.888 109.466 114.554 -0.333 0.000 3.978 229 T HA -0.360 3.990 4.350 0.000 0.000 0.339 229 T C -0.193 174.431 174.700 -0.126 0.000 0.764 229 T CA 1.089 62.995 62.100 -0.323 0.000 1.874 229 T CB -2.027 66.403 68.868 -0.730 0.000 1.901 229 T HN 0.693 nan 8.240 nan 0.000 0.814 230 N N 0.319 118.998 118.700 -0.036 0.000 2.419 230 N HA 0.334 5.075 4.740 0.000 0.000 0.264 230 N C 1.427 176.964 175.510 0.045 0.000 1.031 230 N CA -0.426 52.647 53.050 0.038 0.000 0.951 230 N CB 0.747 39.295 38.487 0.102 0.000 1.101 230 N HN 0.399 nan 8.380 nan 0.000 0.488 231 I N 2.453 123.066 120.570 0.071 0.000 2.127 231 I HA -0.312 3.859 4.170 0.000 0.000 0.241 231 I C 1.381 177.532 176.117 0.057 0.000 1.075 231 I CA 1.198 62.546 61.300 0.080 0.000 1.334 231 I CB -0.070 38.014 38.000 0.140 0.000 1.040 231 I HN 0.520 nan 8.210 nan 0.000 0.405 232 D N 0.162 120.546 120.400 -0.027 0.000 2.123 232 D HA -0.209 4.431 4.640 0.000 0.000 0.196 232 D C 1.972 178.286 176.300 0.025 0.000 0.992 232 D CA 1.614 55.578 54.000 -0.059 0.000 0.833 232 D CB -0.326 40.322 40.800 -0.254 0.000 0.954 232 D HN 0.358 nan 8.370 nan 0.000 0.455 233 Y N 0.394 120.695 120.300 0.001 0.000 2.583 233 Y HA 0.051 4.601 4.550 0.000 0.000 0.293 233 Y C 2.348 178.404 175.900 0.260 0.000 1.157 233 Y CA 0.499 58.577 58.100 -0.037 0.000 1.315 233 Y CB -0.466 37.919 38.460 -0.125 0.000 1.021 233 Y HN -0.066 nan 8.280 nan 0.000 0.536 234 T N -1.754 112.969 114.554 0.281 0.000 2.983 234 T HA 0.004 4.354 4.350 0.000 0.000 0.250 234 T C 2.042 176.860 174.700 0.197 0.000 1.037 234 T CA 0.877 63.043 62.100 0.110 0.000 1.142 234 T CB -0.348 68.442 68.868 -0.130 0.000 0.876 234 T HN 0.055 nan 8.240 nan 0.000 0.455 235 V N 1.196 121.232 119.914 0.203 0.000 2.649 235 V HA 0.207 4.327 4.120 0.000 0.000 0.248 235 V C 1.781 177.943 176.094 0.113 0.000 1.054 235 V CA 0.972 63.328 62.300 0.093 0.000 1.073 235 V CB -0.857 30.989 31.823 0.039 0.000 0.699 235 V HN 0.495 nan 8.190 nan 0.000 0.463 236 G N -0.384 108.578 108.800 0.270 0.000 2.563 236 G HA2 0.112 4.072 3.960 0.000 0.000 0.283 236 G HA3 0.112 4.072 3.960 0.000 0.000 0.283 236 G C -0.088 174.866 174.900 0.090 0.000 1.309 236 G CA -0.403 44.830 45.100 0.221 0.000 1.022 236 G HN 0.301 nan 8.290 nan 0.000 0.501 237 N N -0.449 118.111 118.700 -0.233 0.000 3.245 237 N HA 0.182 4.922 4.740 0.000 0.000 0.296 237 N C -0.500 174.765 175.510 -0.408 0.000 1.254 237 N CA -0.293 52.604 53.050 -0.256 0.000 1.190 237 N CB -0.279 38.068 38.487 -0.233 0.000 1.460 237 N HN 0.456 nan 8.380 nan 0.000 0.538 238 Y N -1.069 119.248 120.300 0.028 0.000 2.453 238 Y HA 0.361 4.911 4.550 0.000 0.000 0.247 238 Y C 1.765 177.604 175.900 -0.103 0.000 1.124 238 Y CA 0.108 58.218 58.100 0.017 0.000 1.243 238 Y CB 0.950 39.499 38.460 0.148 0.000 1.213 238 Y HN 0.377 nan 8.280 nan 0.000 0.523 239 G N -0.408 108.297 108.800 -0.157 0.000 2.260 239 G HA2 -0.246 3.714 3.960 0.000 0.000 0.179 239 G HA3 -0.246 3.714 3.960 0.000 0.000 0.179 239 G C -0.048 174.388 174.900 -0.773 0.000 1.002 239 G CA -0.636 44.209 45.100 -0.426 0.000 0.677 239 G HN 0.107 nan 8.290 nan 0.000 0.486 240 F N 3.718 123.110 119.950 -0.930 0.000 2.572 240 F HA 0.492 5.019 4.527 0.000 0.000 0.370 240 F C 0.949 176.615 175.800 -0.223 0.000 1.103 240 F CA 1.074 58.745 58.000 -0.550 0.000 1.286 240 F CB 0.929 39.889 39.000 -0.067 0.000 1.105 240 F HN 0.306 nan 8.300 nan 0.000 0.583 241 T N 5.139 119.166 114.554 -0.878 0.000 2.893 241 T HA 0.593 4.943 4.350 0.000 0.000 0.293 241 T C -0.633 173.508 174.700 -0.931 0.000 1.027 241 T CA -1.058 60.647 62.100 -0.659 0.000 0.988 241 T CB 1.252 69.917 68.868 -0.338 0.000 1.043 241 T HN 0.614 nan 8.240 nan 0.000 0.461 242 L N 3.747 124.668 121.223 -0.503 0.000 2.380 242 L HA 0.397 4.737 4.340 0.000 0.000 0.273 242 L C -1.620 175.146 176.870 -0.174 0.000 1.138 242 L CA -1.817 52.827 54.840 -0.327 0.000 0.832 242 L CB 0.411 42.382 42.059 -0.147 0.000 1.124 242 L HN 0.554 nan 8.230 nan 0.000 0.454 243 P HA 0.105 nan 4.420 nan 0.000 0.271 243 P C -0.429 176.899 177.300 0.046 0.000 1.218 243 P CA -0.481 62.617 63.100 -0.004 0.000 0.780 243 P CB 0.628 32.364 31.700 0.060 0.000 0.901 244 T N -1.729 112.851 114.554 0.043 0.000 2.828 244 T HA 0.206 4.556 4.350 0.000 0.000 0.290 244 T C 0.026 174.764 174.700 0.063 0.000 1.019 244 T CA -0.360 61.770 62.100 0.051 0.000 1.031 244 T CB 0.504 69.389 68.868 0.029 0.000 1.001 244 T HN 0.321 nan 8.240 nan 0.000 0.531 245 D N -0.027 120.399 120.400 0.044 0.000 2.945 245 D HA 0.251 4.891 4.640 0.000 0.000 0.369 245 D C 0.411 176.710 176.300 -0.002 0.000 1.294 245 D CA -0.541 53.482 54.000 0.037 0.000 0.778 245 D CB -0.375 40.439 40.800 0.024 0.000 1.188 245 D HN 0.430 nan 8.370 nan 0.000 0.479 246 N N -0.324 118.353 118.700 -0.039 0.000 2.494 246 N HA -0.086 4.654 4.740 0.000 0.000 0.182 246 N C 0.584 175.926 175.510 -0.280 0.000 1.076 246 N CA 0.594 53.533 53.050 -0.185 0.000 0.908 246 N CB 0.153 38.465 38.487 -0.291 0.000 0.967 246 N HN 0.446 nan 8.380 nan 0.000 0.449 247 Y N 1.169 121.450 120.300 -0.033 0.000 2.457 247 Y HA 0.148 4.698 4.550 0.000 0.000 0.263 247 Y C 1.083 176.953 175.900 -0.050 0.000 1.164 247 Y CA -0.529 57.549 58.100 -0.036 0.000 1.274 247 Y CB 0.052 38.492 38.460 -0.035 0.000 1.097 247 Y HN -0.004 nan 8.280 nan 0.000 0.523 248 R N -0.046 120.480 120.500 0.043 0.000 2.774 248 R HA 0.201 4.541 4.340 0.000 0.000 0.269 248 R C 0.579 176.864 176.300 -0.024 0.000 1.068 248 R CA -0.242 55.851 56.100 -0.011 0.000 1.180 248 R CB 0.393 30.659 30.300 -0.056 0.000 1.077 248 R HN 0.046 nan 8.270 nan 0.000 0.513 249 S N 0.251 115.926 115.700 -0.042 0.000 2.558 249 S HA -0.072 4.398 4.470 0.000 0.000 0.293 249 S C 1.275 175.848 174.600 -0.046 0.000 1.292 249 S CA 0.037 58.213 58.200 -0.040 0.000 1.063 249 S CB 0.429 63.598 63.200 -0.052 0.000 0.831 249 S HN 0.729 nan 8.310 nan 0.000 0.499 250 S N 4.108 119.788 115.700 -0.034 0.000 2.507 250 S HA -0.022 4.448 4.470 0.000 0.000 0.235 250 S C 1.660 176.238 174.600 -0.037 0.000 0.988 250 S CA 0.574 58.753 58.200 -0.035 0.000 0.944 250 S CB -0.400 62.785 63.200 -0.026 0.000 0.762 250 S HN 0.907 nan 8.310 nan 0.000 0.526 251 A N 0.945 123.742 122.820 -0.038 0.000 2.169 251 A HA 0.406 4.726 4.320 0.000 0.000 0.212 251 A C 0.844 178.398 177.584 -0.050 0.000 1.153 251 A CA -0.166 51.850 52.037 -0.036 0.000 0.756 251 A CB -0.516 18.467 19.000 -0.029 0.000 0.813 251 A HN 0.583 nan 8.150 nan 0.000 0.471 252 I N 1.798 122.324 120.570 -0.072 0.000 2.598 252 I HA 0.093 4.263 4.170 0.000 0.000 0.284 252 I C -2.141 173.931 176.117 -0.075 0.000 1.140 252 I CA -1.707 59.534 61.300 -0.098 0.000 1.420 252 I CB 0.689 38.602 38.000 -0.144 0.000 1.387 252 I HN 0.055 nan 8.210 nan 0.000 0.553 253 P HA -0.017 nan 4.420 nan 0.000 0.261 253 P C 0.472 177.741 177.300 -0.051 0.000 1.173 253 P CA 0.300 63.374 63.100 -0.043 0.000 0.760 253 P CB 0.529 32.213 31.700 -0.026 0.000 0.783 254 S N 1.668 117.344 115.700 -0.041 0.000 2.402 254 S HA -0.170 4.300 4.470 0.000 0.000 0.233 254 S C 1.617 176.191 174.600 -0.044 0.000 1.030 254 S CA 1.888 60.063 58.200 -0.042 0.000 1.003 254 S CB -0.610 62.571 63.200 -0.031 0.000 0.813 254 S HN 0.697 nan 8.310 nan 0.000 0.477 255 S N 0.054 115.731 115.700 -0.038 0.000 2.575 255 S HA 0.192 4.662 4.470 0.000 0.000 0.215 255 S C 0.463 175.031 174.600 -0.053 0.000 0.966 255 S CA -0.355 57.822 58.200 -0.038 0.000 0.911 255 S CB 0.083 63.269 63.200 -0.023 0.000 0.780 255 S HN 0.195 nan 8.310 nan 0.000 0.514 256 Q N 1.650 121.412 119.800 -0.063 0.000 2.205 256 Q HA 0.501 4.841 4.340 0.000 0.000 0.249 256 Q C -0.416 175.503 176.000 -0.135 0.000 0.948 256 Q CA -0.399 55.357 55.803 -0.078 0.000 0.895 256 Q CB 0.912 29.614 28.738 -0.061 0.000 1.249 256 Q HN 0.202 nan 8.270 nan 0.000 0.458 257 K N 1.531 121.833 120.400 -0.164 0.000 2.118 257 K HA 0.420 4.740 4.320 0.000 0.000 0.254 257 K C 0.315 176.718 176.600 -0.328 0.000 0.961 257 K CA -0.682 55.477 56.287 -0.213 0.000 0.876 257 K CB 1.285 33.575 32.500 -0.350 0.000 1.077 257 K HN 0.306 nan 8.250 nan 0.000 0.440 258 R N 1.416 121.695 120.500 -0.370 0.000 2.700 258 R HA 0.336 4.676 4.340 0.000 0.000 0.399 258 R C -0.271 175.961 176.300 -0.114 0.000 1.115 258 R CA -0.306 55.348 56.100 -0.743 0.000 1.058 258 R CB 0.173 30.028 30.300 -0.742 0.000 1.389 258 R HN 0.426 nan 8.270 nan 0.000 0.582 259 I N 1.192 121.893 120.570 0.219 0.000 2.474 259 I HA 0.460 4.630 4.170 0.000 0.000 0.294 259 I C 0.274 176.741 176.117 0.583 0.000 1.005 259 I CA -0.707 60.840 61.300 0.413 0.000 1.113 259 I CB 1.790 40.041 38.000 0.418 0.000 1.289 259 I HN -0.123 nan 8.210 nan 0.000 0.436 260 M N 5.483 125.349 119.600 0.442 0.000 2.598 260 M HA 0.578 5.058 4.480 0.000 0.000 0.317 260 M C -0.844 175.529 176.300 0.121 0.000 1.179 260 M CA -0.902 54.562 55.300 0.275 0.000 0.936 260 M CB 2.865 35.564 32.600 0.165 0.000 1.713 260 M HN 0.205 nan 8.290 nan 0.000 0.460 261 I N 1.035 121.591 120.570 -0.024 0.000 2.404 261 I HA 0.328 4.498 4.170 0.000 0.000 0.293 261 I C 0.042 176.060 176.117 -0.164 0.000 0.992 261 I CA -0.375 60.795 61.300 -0.217 0.000 1.149 261 I CB 1.412 39.021 38.000 -0.653 0.000 1.315 261 I HN 0.613 nan 8.210 nan 0.000 0.446 262 S N 4.895 120.509 115.700 -0.144 0.000 2.508 262 S HA 0.870 5.341 4.470 0.000 0.000 0.284 262 S C -0.384 174.126 174.600 -0.150 0.000 1.192 262 S CA -0.246 57.898 58.200 -0.093 0.000 1.070 262 S CB 1.046 64.209 63.200 -0.061 0.000 1.004 262 S HN 0.839 nan 8.310 nan 0.000 0.493 263 A N 3.747 126.525 122.820 -0.070 0.000 2.556 263 A HA 0.724 5.044 4.320 0.000 0.000 0.294 263 A C -1.305 176.382 177.584 0.172 0.000 1.091 263 A CA -0.751 51.255 52.037 -0.051 0.000 0.704 263 A CB 1.036 20.017 19.000 -0.032 0.000 1.300 263 A HN 0.987 nan 8.150 nan 0.000 0.406 264 H N -1.092 118.013 119.070 0.058 0.000 2.621 264 H HA 0.600 5.156 4.556 0.000 0.000 0.360 264 H C -1.986 173.467 175.328 0.208 0.000 1.163 264 H CA -0.407 55.695 56.048 0.090 0.000 1.194 264 H CB 2.276 32.089 29.762 0.085 0.000 1.649 264 H HN 0.633 nan 8.280 nan 0.000 0.532 265 Y N 1.948 122.300 120.300 0.086 0.000 2.315 265 Y HA 0.184 4.734 4.550 0.000 0.000 0.324 265 Y C -1.638 174.297 175.900 0.058 0.000 1.062 265 Y CA -0.635 57.575 58.100 0.183 0.000 1.159 265 Y CB 0.603 39.248 38.460 0.308 0.000 1.145 265 Y HN 0.632 nan 8.280 nan 0.000 0.442 266 Y N 2.086 122.431 120.300 0.074 0.000 2.712 266 Y HA 0.364 4.914 4.550 0.000 0.000 0.250 266 Y C 0.341 176.316 175.900 0.125 0.000 1.101 266 Y CA -0.470 57.779 58.100 0.248 0.000 1.118 266 Y CB 0.830 39.571 38.460 0.468 0.000 1.203 266 Y HN 0.332 nan 8.280 nan 0.000 0.587 267 S N 3.600 119.191 115.700 -0.182 0.000 2.554 267 S HA 0.393 4.864 4.470 0.000 0.000 0.278 267 S C -2.565 172.058 174.600 0.038 0.000 1.242 267 S CA -1.315 56.854 58.200 -0.052 0.000 1.051 267 S CB 0.922 64.116 63.200 -0.010 0.000 0.986 267 S HN 0.032 nan 8.310 nan 0.000 0.502 268 P HA 0.047 nan 4.420 nan 0.000 0.280 268 P C 0.574 177.895 177.300 0.035 0.000 1.244 268 P CA -0.598 62.295 63.100 -0.345 0.000 0.784 268 P CB 0.606 31.723 31.700 -0.972 0.000 0.913 269 W N 4.476 125.785 121.300 0.016 0.000 2.374 269 W HA -0.186 4.474 4.660 0.000 0.000 0.288 269 W C 0.970 177.469 176.519 -0.033 0.000 1.218 269 W CA 2.121 59.473 57.345 0.010 0.000 1.245 269 W CB -0.217 29.258 29.460 0.024 0.000 1.126 269 W HN 0.415 nan 8.180 nan 0.000 0.545 270 D N -0.070 120.360 120.400 0.051 0.000 2.149 270 D HA -0.301 4.339 4.640 0.000 0.000 0.198 270 D C 1.847 178.044 176.300 -0.171 0.000 0.990 270 D CA 1.549 55.505 54.000 -0.073 0.000 0.839 270 D CB -1.556 39.270 40.800 0.043 0.000 0.948 270 D HN 0.235 nan 8.370 nan 0.000 0.460 271 F N 1.383 121.172 119.950 -0.267 0.000 2.118 271 F HA 0.267 4.795 4.527 0.000 0.000 0.293 271 F C 2.422 177.989 175.800 -0.389 0.000 1.102 271 F CA 1.599 59.428 58.000 -0.285 0.000 1.247 271 F CB -0.466 38.395 39.000 -0.231 0.000 1.017 271 F HN 0.034 nan 8.300 nan 0.000 0.475 272 A N -0.660 121.777 122.820 -0.639 0.000 1.975 272 A HA 0.269 4.589 4.320 0.000 0.000 0.215 272 A C 2.151 179.271 177.584 -0.772 0.000 1.170 272 A CA 1.317 52.916 52.037 -0.730 0.000 0.656 272 A CB -1.185 17.683 19.000 -0.220 0.000 0.821 272 A HN 0.539 nan 8.150 nan 0.000 0.449 273 G N -1.352 106.686 108.800 -1.270 0.000 2.663 273 G HA2 0.210 4.170 3.960 0.000 0.000 0.200 273 G HA3 0.210 4.170 3.960 0.000 0.000 0.200 273 G C 0.274 174.226 174.900 -1.579 0.000 1.114 273 G CA 0.258 44.218 45.100 -1.901 0.000 0.861 273 G HN 0.447 nan 8.290 nan 0.000 0.702 274 E N 1.442 120.807 120.200 -1.392 0.000 2.351 274 E HA 0.117 4.467 4.350 0.000 0.000 0.266 274 E C -0.379 175.913 176.600 -0.514 0.000 1.031 274 E CA -0.064 55.936 56.400 -0.666 0.000 0.911 274 E CB 0.344 29.806 29.700 -0.396 0.000 0.986 274 E HN 0.280 nan 8.360 nan 0.000 0.446 275 E N 4.635 124.564 120.200 -0.451 0.000 2.110 275 E HA 0.063 4.413 4.350 0.000 0.000 0.300 275 E C -0.810 175.533 176.600 -0.428 0.000 1.278 275 E CA -0.208 55.771 56.400 -0.702 0.000 1.365 275 E CB -0.306 28.864 29.700 -0.885 0.000 1.283 275 E HN 0.433 nan 8.360 nan 0.000 0.490 276 N N -2.314 116.162 118.700 -0.373 0.000 3.106 276 N HA 0.187 4.928 4.740 0.000 0.000 0.253 276 N C 0.283 175.240 175.510 -0.921 0.000 1.506 276 N CA -0.898 51.866 53.050 -0.477 0.000 0.876 276 N CB 0.398 38.720 38.487 -0.276 0.000 1.452 276 N HN -0.026 nan 8.380 nan 0.000 0.542 277 G N -1.140 106.943 108.800 -1.195 0.000 3.284 277 G HA2 0.024 3.984 3.960 0.000 0.000 0.236 277 G HA3 0.024 3.984 3.960 0.000 0.000 0.236 277 G C 0.143 174.827 174.900 -0.360 0.000 1.158 277 G CA -0.247 44.270 45.100 -0.972 0.000 0.774 277 G HN 0.502 nan 8.290 nan 0.000 0.545 278 N N 0.851 119.383 118.700 -0.280 0.000 2.120 278 N HA -0.051 4.689 4.740 0.000 0.000 0.188 278 N C 0.500 175.949 175.510 -0.102 0.000 1.024 278 N CA 0.915 53.878 53.050 -0.145 0.000 0.852 278 N CB 0.234 38.654 38.487 -0.110 0.000 1.003 278 N HN 0.178 nan 8.380 nan 0.000 0.424 279 I N 0.447 120.954 120.570 -0.105 0.000 2.439 279 I HA 0.152 4.322 4.170 0.000 0.000 0.285 279 I C 0.445 176.583 176.117 0.035 0.000 1.021 279 I CA -0.043 61.240 61.300 -0.028 0.000 1.091 279 I CB 1.445 39.445 38.000 -0.001 0.000 1.242 279 I HN -0.009 nan 8.210 nan 0.000 0.439 280 T N 1.440 116.050 114.554 0.094 0.000 3.058 280 T HA 0.372 4.722 4.350 0.000 0.000 0.278 280 T C 0.333 175.218 174.700 0.309 0.000 0.974 280 T CA -0.200 62.011 62.100 0.186 0.000 0.893 280 T CB 0.541 69.481 68.868 0.120 0.000 1.138 280 T HN 0.561 nan 8.240 nan 0.000 0.529 281 Q N -0.262 119.581 119.800 0.073 0.000 2.456 281 Q HA 0.666 5.006 4.340 0.000 0.000 0.283 281 Q C -2.131 173.517 176.000 -0.586 0.000 1.084 281 Q CA -1.058 54.471 55.803 -0.457 0.000 0.801 281 Q CB 2.618 30.811 28.738 -0.908 0.000 1.434 281 Q HN 0.434 nan 8.270 nan 0.000 0.419 282 W N -0.116 120.664 121.300 -0.866 0.000 3.372 282 W HA 0.509 5.169 4.660 0.000 0.000 0.315 282 W C -0.465 175.870 176.519 -0.306 0.000 1.223 282 W CA 0.654 57.541 57.345 -0.764 0.000 1.202 282 W CB 1.535 30.190 29.460 -1.341 0.000 1.367 282 W HN 0.951 nan 8.180 nan 0.000 0.531 283 G N 1.415 109.516 108.800 -1.163 0.000 2.796 283 G HA2 0.172 4.132 3.960 0.000 0.000 0.571 283 G HA3 0.172 4.132 3.960 0.000 0.000 0.571 283 G C 0.603 175.231 174.900 -0.453 0.000 1.370 283 G CA -0.179 44.297 45.100 -1.040 0.000 0.856 283 G HN 1.687 nan 8.290 nan 0.000 0.538 284 A N -1.033 121.599 122.820 -0.314 0.000 2.019 284 A HA 0.158 4.478 4.320 0.000 0.000 0.219 284 A C 2.593 180.127 177.584 -0.082 0.000 1.164 284 A CA 3.244 55.175 52.037 -0.176 0.000 0.644 284 A CB -0.814 18.113 19.000 -0.121 0.000 0.805 284 A HN 2.454 nan 8.150 nan 0.000 0.449 285 T N -2.430 112.125 114.554 0.003 0.000 3.148 285 T HA 0.152 4.503 4.350 0.000 0.000 0.253 285 T C 0.922 175.734 174.700 0.187 0.000 1.134 285 T CA 0.637 62.801 62.100 0.106 0.000 1.051 285 T CB -0.659 68.303 68.868 0.157 0.000 0.959 285 T HN 0.355 nan 8.240 nan 0.000 0.525 286 S N 1.982 117.678 115.700 -0.006 0.000 2.558 286 S HA 0.094 4.564 4.470 0.000 0.000 0.291 286 S C 1.445 175.990 174.600 -0.093 0.000 1.306 286 S CA 0.416 58.459 58.200 -0.262 0.000 1.056 286 S CB 0.514 63.460 63.200 -0.423 0.000 0.836 286 S HN 0.666 nan 8.310 nan 0.000 0.504 287 T N 0.967 115.486 114.554 -0.059 0.000 3.023 287 T HA 0.273 4.624 4.350 0.000 0.000 0.253 287 T C 0.213 174.892 174.700 -0.035 0.000 1.038 287 T CA -0.366 61.733 62.100 -0.002 0.000 0.962 287 T CB -0.215 68.695 68.868 0.069 0.000 1.018 287 T HN 0.525 nan 8.240 nan 0.000 0.521 288 N N 1.488 120.140 118.700 -0.080 0.000 2.549 288 N HA 0.326 5.066 4.740 0.000 0.000 0.290 288 N C -2.575 172.879 175.510 -0.092 0.000 1.122 288 N CA -2.052 50.959 53.050 -0.065 0.000 0.885 288 N CB 2.555 41.017 38.487 -0.042 0.000 1.455 288 N HN -0.157 nan 8.380 nan 0.000 0.521 289 P HA -0.008 nan 4.420 nan 0.000 0.223 289 P C 0.826 178.083 177.300 -0.072 0.000 1.151 289 P CA 0.580 63.629 63.100 -0.085 0.000 0.787 289 P CB 0.328 31.991 31.700 -0.063 0.000 0.788 290 A N 0.508 123.295 122.820 -0.054 0.000 2.121 290 A HA -0.081 4.239 4.320 0.000 0.000 0.218 290 A C 1.887 179.440 177.584 -0.050 0.000 1.154 290 A CA 1.084 53.096 52.037 -0.042 0.000 0.679 290 A CB -0.727 18.256 19.000 -0.028 0.000 0.795 290 A HN 0.214 nan 8.150 nan 0.000 0.458 291 K N -0.755 119.604 120.400 -0.069 0.000 2.399 291 K HA 0.173 4.493 4.320 0.000 0.000 0.204 291 K C 0.160 176.695 176.600 -0.109 0.000 1.023 291 K CA -0.035 56.208 56.287 -0.073 0.000 1.127 291 K CB 0.500 32.962 32.500 -0.064 0.000 0.856 291 K HN 0.285 nan 8.250 nan 0.000 0.514 292 K N 1.105 121.426 120.400 -0.132 0.000 2.316 292 K HA 0.287 4.607 4.320 0.000 0.000 0.251 292 K C -0.589 175.926 176.600 -0.141 0.000 0.934 292 K CA -0.458 55.718 56.287 -0.185 0.000 0.802 292 K CB 1.667 34.026 32.500 -0.235 0.000 1.171 292 K HN -0.138 nan 8.250 nan 0.000 0.426 293 S N 0.674 116.272 115.700 -0.169 0.000 2.580 293 S HA -0.026 4.445 4.470 0.000 0.000 0.266 293 S C 1.070 175.591 174.600 -0.132 0.000 1.354 293 S CA -0.166 57.935 58.200 -0.164 0.000 1.008 293 S CB 0.908 63.912 63.200 -0.326 0.000 0.898 293 S HN 0.779 nan 8.310 nan 0.000 0.555 294 T N -1.903 112.642 114.554 -0.015 0.000 3.086 294 T HA 0.225 4.575 4.350 0.000 0.000 0.250 294 T C 0.105 174.903 174.700 0.164 0.000 1.074 294 T CA -0.491 61.651 62.100 0.069 0.000 0.988 294 T CB -0.394 68.550 68.868 0.127 0.000 0.988 294 T HN 0.748 nan 8.240 nan 0.000 0.530 295 W N -1.355 119.908 121.300 -0.062 0.000 2.959 295 W HA 0.485 5.145 4.660 0.000 0.000 0.358 295 W C 0.463 176.937 176.519 -0.075 0.000 1.228 295 W CA -1.111 56.186 57.345 -0.080 0.000 1.183 295 W CB 0.454 29.849 29.460 -0.109 0.000 1.467 295 W HN 0.535 nan 8.180 nan 0.000 0.578 296 G N 1.224 109.926 108.800 -0.163 0.000 2.160 296 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 296 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 296 G C 0.099 175.079 174.900 0.134 0.000 1.022 296 G CA 0.503 45.366 45.100 -0.394 0.000 0.741 296 G HN 0.492 nan 8.290 nan 0.000 0.508 297 Q N -0.590 119.261 119.800 0.084 0.000 2.394 297 Q HA 0.433 4.773 4.340 0.000 0.000 0.166 297 Q C 1.679 177.766 176.000 0.146 0.000 1.037 297 Q CA -0.002 55.742 55.803 -0.098 0.000 1.023 297 Q CB -0.026 28.510 28.738 -0.337 0.000 2.067 297 Q HN 0.298 nan 8.270 nan 0.000 0.502 298 E N 0.798 120.953 120.200 -0.074 0.000 2.118 298 E HA -0.176 4.174 4.350 0.000 0.000 0.195 298 E C 1.357 178.026 176.600 0.116 0.000 0.992 298 E CA 1.372 57.819 56.400 0.079 0.000 0.804 298 E CB 0.004 29.682 29.700 -0.036 0.000 0.741 298 E HN 0.401 nan 8.360 nan 0.000 0.458 299 D N -0.771 119.689 120.400 0.100 0.000 2.144 299 D HA -0.150 4.490 4.640 0.000 0.000 0.200 299 D C 1.623 178.032 176.300 0.183 0.000 0.978 299 D CA 0.753 54.824 54.000 0.117 0.000 0.833 299 D CB -0.249 40.613 40.800 0.103 0.000 0.961 299 D HN 0.221 nan 8.370 nan 0.000 0.470 300 Y N 1.072 121.456 120.300 0.141 0.000 2.163 300 Y HA -0.152 4.398 4.550 0.000 0.000 0.288 300 Y C 2.109 178.119 175.900 0.185 0.000 1.136 300 Y CA 0.927 59.150 58.100 0.206 0.000 1.147 300 Y CB -0.396 38.245 38.460 0.302 0.000 0.987 300 Y HN -0.069 nan 8.280 nan 0.000 0.509 301 L N 0.923 122.274 121.223 0.214 0.000 2.012 301 L HA -0.193 4.148 4.340 0.000 0.000 0.210 301 L C 2.281 178.999 176.870 -0.253 0.000 1.073 301 L CA 2.534 57.311 54.840 -0.106 0.000 0.748 301 L CB -1.136 40.890 42.059 -0.055 0.000 0.891 301 L HN 0.369 nan 8.230 nan 0.000 0.431 302 E N -0.153 120.008 120.200 -0.066 0.000 2.038 302 E HA -0.227 4.123 4.350 0.000 0.000 0.195 302 E C 2.236 178.820 176.600 -0.026 0.000 1.000 302 E CA 2.114 58.517 56.400 0.006 0.000 0.803 302 E CB -0.547 29.192 29.700 0.064 0.000 0.750 302 E HN 0.708 nan 8.360 nan 0.000 0.448 303 S N -0.206 115.466 115.700 -0.046 0.000 2.383 303 S HA -0.169 4.301 4.470 0.000 0.000 0.227 303 S C 1.972 176.505 174.600 -0.112 0.000 1.026 303 S CA 0.878 59.039 58.200 -0.065 0.000 0.981 303 S CB -0.377 62.807 63.200 -0.027 0.000 0.818 303 S HN 0.214 nan 8.310 nan 0.000 0.472 304 Q N 0.459 120.151 119.800 -0.180 0.000 2.020 304 Q HA -0.017 4.323 4.340 0.000 0.000 0.202 304 Q C 1.978 178.038 176.000 0.100 0.000 0.982 304 Q CA 1.334 57.089 55.803 -0.080 0.000 0.838 304 Q CB -0.561 28.123 28.738 -0.089 0.000 0.899 304 Q HN 0.605 nan 8.270 nan 0.000 0.423 305 F N 1.227 121.034 119.950 -0.239 0.000 2.186 305 F HA -0.071 4.456 4.527 0.000 0.000 0.299 305 F C 2.390 177.916 175.800 -0.457 0.000 1.090 305 F CA 0.741 58.593 58.000 -0.246 0.000 1.307 305 F CB -0.654 38.254 39.000 -0.153 0.000 1.019 305 F HN 0.089 nan 8.300 nan 0.000 0.489 306 K N 0.598 120.699 120.400 -0.498 0.000 2.103 306 K HA -0.196 4.124 4.320 0.000 0.000 0.207 306 K C 2.323 178.750 176.600 -0.288 0.000 1.048 306 K CA 1.695 57.489 56.287 -0.822 0.000 0.930 306 K CB -0.158 32.046 32.500 -0.494 0.000 0.716 306 K HN 0.313 nan 8.250 nan 0.000 0.444 307 S N 0.185 115.798 115.700 -0.145 0.000 2.382 307 S HA -0.144 4.326 4.470 0.000 0.000 0.228 307 S C 1.997 176.561 174.600 -0.059 0.000 1.027 307 S CA 0.998 59.153 58.200 -0.075 0.000 0.991 307 S CB -0.180 62.997 63.200 -0.037 0.000 0.823 307 S HN 0.218 nan 8.310 nan 0.000 0.469 308 M N 0.184 119.773 119.600 -0.018 0.000 2.175 308 M HA 0.055 4.535 4.480 0.000 0.000 0.264 308 M C 2.121 178.476 176.300 0.092 0.000 1.063 308 M CA 1.319 56.666 55.300 0.079 0.000 1.119 308 M CB -1.325 31.296 32.600 0.036 0.000 1.377 308 M HN 0.534 nan 8.290 nan 0.000 0.415 309 Y N 1.915 122.156 120.300 -0.100 0.000 2.114 309 Y HA -0.256 4.294 4.550 0.000 0.000 0.284 309 Y C 1.952 177.839 175.900 -0.023 0.000 1.143 309 Y CA 1.928 60.007 58.100 -0.035 0.000 1.135 309 Y CB -0.287 38.121 38.460 -0.086 0.000 0.980 309 Y HN 0.243 nan 8.280 nan 0.000 0.499 310 D N -0.052 120.329 120.400 -0.032 0.000 2.144 310 D HA -0.143 4.497 4.640 0.000 0.000 0.200 310 D C 2.005 178.184 176.300 -0.203 0.000 0.978 310 D CA 1.440 55.376 54.000 -0.107 0.000 0.833 310 D CB -0.182 40.604 40.800 -0.024 0.000 0.961 310 D HN 0.209 nan 8.370 nan 0.000 0.470 311 K N -0.612 119.618 120.400 -0.283 0.000 2.116 311 K HA 0.003 4.323 4.320 0.000 0.000 0.203 311 K C 1.350 177.588 176.600 -0.604 0.000 1.052 311 K CA 0.956 56.917 56.287 -0.545 0.000 0.952 311 K CB -0.026 31.948 32.500 -0.876 0.000 0.729 311 K HN 0.059 nan 8.250 nan 0.000 0.446 312 F N -1.659 118.282 119.950 -0.014 0.000 2.532 312 F HA 0.176 4.703 4.527 0.000 0.000 0.276 312 F C 1.949 177.795 175.800 0.077 0.000 0.911 312 F CA -0.003 58.039 58.000 0.069 0.000 1.196 312 F CB -0.560 38.463 39.000 0.038 0.000 1.087 312 F HN -0.312 nan 8.300 nan 0.000 0.775 313 V N 0.663 120.657 119.914 0.133 0.000 2.332 313 V HA -0.302 3.818 4.120 0.000 0.000 0.248 313 V C 2.523 178.542 176.094 -0.125 0.000 1.055 313 V CA 2.612 64.917 62.300 0.008 0.000 1.038 313 V CB -1.582 30.231 31.823 -0.017 0.000 0.651 313 V HN 0.585 nan 8.190 nan 0.000 0.450 314 T N -2.392 111.970 114.554 -0.320 0.000 3.007 314 T HA -0.178 4.172 4.350 0.000 0.000 0.270 314 T C 1.513 176.171 174.700 -0.069 0.000 1.107 314 T CA 0.964 62.913 62.100 -0.251 0.000 1.118 314 T CB -0.213 68.481 68.868 -0.290 0.000 0.889 314 T HN 0.448 nan 8.240 nan 0.000 0.506 315 Q N 0.556 120.371 119.800 0.025 0.000 2.319 315 Q HA 0.327 4.667 4.340 0.000 0.000 0.202 315 Q C 1.636 177.652 176.000 0.028 0.000 0.896 315 Q CA 0.630 56.491 55.803 0.096 0.000 0.942 315 Q CB 0.577 29.463 28.738 0.246 0.000 1.083 315 Q HN 0.794 nan 8.270 nan 0.000 0.510 316 G N 0.517 109.320 108.800 0.006 0.000 2.159 316 G HA2 -0.260 3.700 3.960 0.000 0.000 0.227 316 G HA3 -0.260 3.700 3.960 0.000 0.000 0.227 316 G C -0.453 174.381 174.900 -0.109 0.000 0.986 316 G CA -0.402 44.650 45.100 -0.080 0.000 0.651 316 G HN 0.291 nan 8.290 nan 0.000 0.523 317 Y N 1.273 121.669 120.300 0.161 0.000 2.404 317 Y HA 0.499 5.049 4.550 0.001 0.000 0.344 317 Y C -1.887 174.087 175.900 0.123 0.000 0.970 317 Y CA -2.426 55.785 58.100 0.185 0.000 1.180 317 Y CB 1.374 39.955 38.460 0.201 0.000 1.138 317 Y HN -0.014 nan 8.280 nan 0.000 0.510 318 P HA 0.023 nan 4.420 nan 0.000 0.268 318 P C -0.754 176.578 177.300 0.054 0.000 1.208 318 P CA -0.046 63.081 63.100 0.046 0.000 0.777 318 P CB 0.837 32.437 31.700 -0.167 0.000 0.875 319 V N 3.163 123.085 119.914 0.013 0.000 2.495 319 V HA 0.305 4.426 4.120 0.000 0.000 0.298 319 V C -0.071 175.987 176.094 -0.060 0.000 1.031 319 V CA -0.593 61.690 62.300 -0.030 0.000 0.871 319 V CB 2.174 33.984 31.823 -0.022 0.000 0.988 319 V HN 0.187 nan 8.190 nan 0.000 0.432 320 V N 5.694 125.576 119.914 -0.054 0.000 2.378 320 V HA 0.405 4.525 4.120 0.000 0.000 0.288 320 V C -0.039 176.050 176.094 -0.009 0.000 1.016 320 V CA -0.528 61.758 62.300 -0.023 0.000 0.840 320 V CB 1.677 33.510 31.823 0.018 0.000 0.994 320 V HN 0.609 nan 8.190 nan 0.000 0.431 321 I N 4.911 125.464 120.570 -0.028 0.000 2.278 321 I HA 0.157 4.327 4.170 0.000 0.000 0.300 321 I C 1.648 177.858 176.117 0.155 0.000 1.174 321 I CA 0.457 61.767 61.300 0.017 0.000 1.347 321 I CB 0.168 38.097 38.000 -0.119 0.000 1.473 321 I HN 0.751 nan 8.210 nan 0.000 0.595 322 G N 5.512 114.435 108.800 0.206 0.000 2.598 322 G HA2 -0.054 3.906 3.960 0.000 0.000 0.215 322 G HA3 -0.054 3.906 3.960 0.000 0.000 0.215 322 G C 0.535 175.420 174.900 -0.024 0.000 1.131 322 G CA 0.164 45.360 45.100 0.160 0.000 0.785 322 G HN 0.588 nan 8.290 nan 0.000 0.539 323 E N -1.122 118.977 120.200 -0.169 0.000 2.321 323 E HA 0.521 4.871 4.350 0.000 0.000 0.278 323 E C -1.484 174.998 176.600 -0.198 0.000 0.902 323 E CA -0.869 55.357 56.400 -0.290 0.000 0.758 323 E CB 2.350 31.667 29.700 -0.639 0.000 1.213 323 E HN 0.187 nan 8.360 nan 0.000 0.426 324 F N -0.321 119.428 119.950 -0.335 0.000 2.713 324 F HA 0.888 5.415 4.527 0.000 0.000 0.311 324 F C -0.340 175.376 175.800 -0.140 0.000 1.141 324 F CA -0.441 57.352 58.000 -0.345 0.000 0.939 324 F CB 1.636 40.643 39.000 0.010 0.000 1.325 324 F HN 0.653 nan 8.300 nan 0.000 0.453 325 G N 0.488 109.413 108.800 0.208 0.000 2.337 325 G HA2 0.574 4.534 3.960 0.000 0.000 0.298 325 G HA3 0.574 4.534 3.960 0.000 0.000 0.298 325 G C -1.934 173.400 174.900 0.724 0.000 1.335 325 G CA -0.408 44.946 45.100 0.423 0.000 0.875 325 G HN 1.759 nan 8.290 nan 0.000 0.579 326 S N -1.087 114.933 115.700 0.532 0.000 2.541 326 S HA 0.753 5.223 4.470 0.000 0.000 0.280 326 S C -0.056 174.351 174.600 -0.322 0.000 1.112 326 S CA -0.457 57.732 58.200 -0.018 0.000 0.925 326 S CB 1.566 64.528 63.200 -0.396 0.000 1.067 326 S HN 1.785 nan 8.310 nan 0.000 0.479 327 I N -0.601 119.547 120.570 -0.703 0.000 2.720 327 I HA 0.462 4.633 4.170 0.000 0.000 0.287 327 I C -0.155 175.718 176.117 -0.406 0.000 1.090 327 I CA -0.412 60.412 61.300 -0.794 0.000 1.384 327 I CB 0.466 38.005 38.000 -0.768 0.000 1.420 327 I HN 0.583 nan 8.210 nan 0.000 0.575 328 D N 4.605 124.831 120.400 -0.289 0.000 2.346 328 D HA 0.097 4.737 4.640 0.000 0.000 0.260 328 D C -0.154 176.091 176.300 -0.091 0.000 1.252 328 D CA 0.120 54.023 54.000 -0.162 0.000 0.895 328 D CB 0.716 41.412 40.800 -0.174 0.000 1.097 328 D HN 0.588 nan 8.370 nan 0.000 0.489 329 K N 2.035 122.423 120.400 -0.019 0.000 2.593 329 K HA 0.049 4.370 4.320 0.000 0.000 0.208 329 K C 1.444 178.104 176.600 0.100 0.000 1.051 329 K CA -0.034 56.341 56.287 0.147 0.000 1.111 329 K CB 0.523 33.133 32.500 0.184 0.000 0.849 329 K HN 0.413 nan 8.250 nan 0.000 0.479 330 T N -1.929 112.620 114.554 -0.009 0.000 2.962 330 T HA -0.156 4.194 4.350 0.000 0.000 0.270 330 T C 1.999 176.652 174.700 -0.078 0.000 1.088 330 T CA 1.510 63.598 62.100 -0.020 0.000 1.127 330 T CB -0.214 68.630 68.868 -0.040 0.000 0.883 330 T HN 0.159 nan 8.240 nan 0.000 0.493 331 S N 0.054 115.631 115.700 -0.206 0.000 2.481 331 S HA -0.011 4.459 4.470 0.000 0.000 0.231 331 S C 1.487 175.881 174.600 -0.343 0.000 0.996 331 S CA 0.168 58.166 58.200 -0.337 0.000 0.942 331 S CB -0.680 62.196 63.200 -0.541 0.000 0.768 331 S HN 0.668 nan 8.310 nan 0.000 0.520 332 Y N 0.980 121.263 120.300 -0.028 0.000 2.500 332 Y HA 0.423 4.973 4.550 0.000 0.000 0.284 332 Y C 0.576 176.479 175.900 0.005 0.000 1.118 332 Y CA -0.206 57.888 58.100 -0.009 0.000 1.241 332 Y CB 0.279 38.737 38.460 -0.004 0.000 1.171 332 Y HN 0.276 nan 8.280 nan 0.000 0.540 333 D N -0.584 119.921 120.400 0.175 0.000 2.575 333 D HA 0.124 4.764 4.640 0.000 0.000 0.250 333 D C 0.513 176.875 176.300 0.103 0.000 1.279 333 D CA 0.001 54.080 54.000 0.131 0.000 0.925 333 D CB 1.391 42.284 40.800 0.155 0.000 1.261 333 D HN 0.068 nan 8.370 nan 0.000 0.567 334 S N 1.577 117.319 115.700 0.070 0.000 2.500 334 S HA -0.152 4.318 4.470 0.000 0.000 0.239 334 S C 1.469 176.104 174.600 0.058 0.000 0.989 334 S CA 1.073 59.300 58.200 0.045 0.000 0.951 334 S CB -0.275 62.940 63.200 0.025 0.000 0.759 334 S HN 0.350 nan 8.310 nan 0.000 0.523 335 S N 0.941 116.704 115.700 0.105 0.000 2.575 335 S HA 0.130 4.600 4.470 0.000 0.000 0.215 335 S C 1.515 176.207 174.600 0.153 0.000 0.966 335 S CA 0.056 58.326 58.200 0.116 0.000 0.911 335 S CB -0.776 62.542 63.200 0.196 0.000 0.780 335 S HN 0.656 nan 8.310 nan 0.000 0.514 336 N N 2.545 121.362 118.700 0.195 0.000 2.149 336 N HA -0.196 4.545 4.740 0.000 0.000 0.188 336 N C 1.050 176.668 175.510 0.180 0.000 1.019 336 N CA 1.393 54.610 53.050 0.278 0.000 0.857 336 N CB -0.370 38.230 38.487 0.189 0.000 0.997 336 N HN 0.382 nan 8.380 nan 0.000 0.426 337 N N 0.738 119.474 118.700 0.059 0.000 2.289 337 N HA -0.089 4.651 4.740 0.000 0.000 0.184 337 N C 1.806 177.292 175.510 -0.039 0.000 1.016 337 N CA 0.460 53.525 53.050 0.025 0.000 0.872 337 N CB -0.278 38.207 38.487 -0.002 0.000 0.973 337 N HN 0.127 nan 8.380 nan 0.000 0.433 338 V N 0.616 120.411 119.914 -0.199 0.000 2.332 338 V HA -0.254 3.866 4.120 0.000 0.000 0.248 338 V C 1.643 177.490 176.094 -0.412 0.000 1.055 338 V CA 1.579 63.634 62.300 -0.409 0.000 1.038 338 V CB -0.734 30.651 31.823 -0.731 0.000 0.651 338 V HN 0.247 nan 8.190 nan 0.000 0.450 339 Y N 0.118 120.541 120.300 0.204 0.000 2.337 339 Y HA 0.024 4.574 4.550 0.000 0.000 0.293 339 Y C 2.598 178.753 175.900 0.425 0.000 1.123 339 Y CA 0.532 58.806 58.100 0.290 0.000 1.201 339 Y CB -0.568 38.050 38.460 0.263 0.000 1.011 339 Y HN 0.094 nan 8.280 nan 0.000 0.545 340 R N 0.168 120.932 120.500 0.441 0.000 2.096 340 R HA -0.127 4.213 4.340 0.000 0.000 0.235 340 R C 2.450 178.952 176.300 0.335 0.000 1.127 340 R CA 1.183 57.521 56.100 0.396 0.000 0.968 340 R CB -0.687 29.747 30.300 0.223 0.000 0.861 340 R HN 0.356 nan 8.270 nan 0.000 0.440 341 A N 1.522 124.466 122.820 0.206 0.000 1.873 341 A HA -0.074 4.247 4.320 0.000 0.000 0.215 341 A C 2.436 180.139 177.584 0.198 0.000 1.186 341 A CA 1.599 53.729 52.037 0.156 0.000 0.616 341 A CB -0.615 18.423 19.000 0.064 0.000 0.823 341 A HN 0.371 nan 8.150 nan 0.000 0.442 342 A N -1.521 121.437 122.820 0.230 0.000 1.908 342 A HA -0.149 4.172 4.320 0.000 0.000 0.218 342 A C 2.168 179.962 177.584 0.350 0.000 1.181 342 A CA 1.788 54.003 52.037 0.298 0.000 0.627 342 A CB -0.847 18.382 19.000 0.381 0.000 0.818 342 A HN 0.724 nan 8.150 nan 0.000 0.445 343 Y N 0.524 120.929 120.300 0.174 0.000 2.145 343 Y HA -0.064 4.486 4.550 0.000 0.000 0.286 343 Y C 2.671 178.576 175.900 0.009 0.000 1.145 343 Y CA 1.214 59.199 58.100 -0.191 0.000 1.148 343 Y CB -0.557 37.827 38.460 -0.128 0.000 0.981 343 Y HN 0.304 nan 8.280 nan 0.000 0.507 344 A N 0.186 123.170 122.820 0.273 0.000 1.902 344 A HA -0.210 4.111 4.320 0.000 0.000 0.217 344 A C 2.292 179.964 177.584 0.146 0.000 1.181 344 A CA 1.910 54.151 52.037 0.340 0.000 0.623 344 A CB -0.748 18.505 19.000 0.422 0.000 0.818 344 A HN 0.516 nan 8.150 nan 0.000 0.443 345 K N -0.314 120.153 120.400 0.112 0.000 2.026 345 K HA -0.065 4.255 4.320 0.000 0.000 0.208 345 K C 2.156 178.752 176.600 -0.006 0.000 1.048 345 K CA 1.246 57.569 56.287 0.060 0.000 0.929 345 K CB -0.345 32.201 32.500 0.076 0.000 0.713 345 K HN 0.346 nan 8.250 nan 0.000 0.439 346 A N 0.556 123.370 122.820 -0.009 0.000 1.877 346 A HA -0.112 4.208 4.320 0.000 0.000 0.216 346 A C 2.242 179.694 177.584 -0.220 0.000 1.186 346 A CA 1.718 53.734 52.037 -0.035 0.000 0.620 346 A CB -0.684 18.400 19.000 0.139 0.000 0.822 346 A HN 0.178 nan 8.150 nan 0.000 0.443 347 V N -0.282 119.383 119.914 -0.416 0.000 2.358 347 V HA -0.211 3.909 4.120 0.000 0.000 0.246 347 V C 2.741 178.585 176.094 -0.416 0.000 1.047 347 V CA 2.432 64.376 62.300 -0.593 0.000 1.035 347 V CB -1.241 30.074 31.823 -0.847 0.000 0.658 347 V HN 0.611 nan 8.190 nan 0.000 0.452 348 T N 0.508 114.857 114.554 -0.342 0.000 2.708 348 T HA -0.148 4.202 4.350 0.000 0.000 0.266 348 T C 2.061 176.714 174.700 -0.078 0.000 1.037 348 T CA 1.642 63.638 62.100 -0.173 0.000 1.146 348 T CB -0.427 68.434 68.868 -0.012 0.000 0.865 348 T HN 0.561 nan 8.240 nan 0.000 0.435 349 A N 1.302 124.078 122.820 -0.074 0.000 1.930 349 A HA -0.067 4.253 4.320 0.000 0.000 0.217 349 A C 2.200 179.753 177.584 -0.052 0.000 1.175 349 A CA 1.805 53.810 52.037 -0.053 0.000 0.627 349 A CB -0.436 18.538 19.000 -0.044 0.000 0.815 349 A HN 0.338 nan 8.150 nan 0.000 0.443 350 K N 0.170 120.535 120.400 -0.059 0.000 2.057 350 K HA 0.081 4.401 4.320 0.000 0.000 0.206 350 K C 2.012 178.754 176.600 0.238 0.000 1.050 350 K CA 1.433 57.734 56.287 0.022 0.000 0.935 350 K CB -0.535 31.863 32.500 -0.171 0.000 0.715 350 K HN 0.315 nan 8.250 nan 0.000 0.439 351 A N 0.775 123.743 122.820 0.246 0.000 1.902 351 A HA -0.206 4.114 4.320 0.000 0.000 0.217 351 A C 2.074 179.696 177.584 0.064 0.000 1.181 351 A CA 2.145 54.279 52.037 0.160 0.000 0.623 351 A CB -0.606 18.415 19.000 0.035 0.000 0.818 351 A HN 0.333 nan 8.150 nan 0.000 0.443 352 K N 0.458 120.865 120.400 0.012 0.000 2.032 352 K HA -0.178 4.142 4.320 0.000 0.000 0.209 352 K C 2.055 178.612 176.600 -0.071 0.000 1.048 352 K CA 2.171 58.444 56.287 -0.024 0.000 0.927 352 K CB -0.303 32.176 32.500 -0.035 0.000 0.712 352 K HN 0.455 nan 8.250 nan 0.000 0.441 353 K N -1.021 119.299 120.400 -0.132 0.000 2.063 353 K HA -0.183 4.137 4.320 0.000 0.000 0.208 353 K C 0.793 177.113 176.600 -0.468 0.000 1.048 353 K CA 1.576 57.662 56.287 -0.334 0.000 0.928 353 K CB -0.149 32.069 32.500 -0.470 0.000 0.713 353 K HN 0.229 nan 8.250 nan 0.000 0.442 354 Y N 0.821 121.065 120.300 -0.094 0.000 2.583 354 Y HA 0.191 4.741 4.550 0.000 0.000 0.294 354 Y C -0.348 175.580 175.900 0.047 0.000 1.170 354 Y CA -0.302 57.712 58.100 -0.143 0.000 1.265 354 Y CB 0.448 38.873 38.460 -0.058 0.000 1.119 354 Y HN 0.014 nan 8.280 nan 0.000 0.522 355 K N -0.078 120.388 120.400 0.111 0.000 3.096 355 K HA -0.216 4.105 4.320 0.000 0.000 0.266 355 K C -0.485 176.176 176.600 0.101 0.000 1.043 355 K CA 1.060 57.417 56.287 0.116 0.000 0.758 355 K CB -1.781 30.834 32.500 0.193 0.000 1.260 355 K HN 0.618 nan 8.250 nan 0.000 0.481 356 M N -3.542 116.090 119.600 0.054 0.000 2.658 356 M HA 0.609 5.089 4.480 0.000 0.000 0.295 356 M C -0.441 175.839 176.300 -0.034 0.000 1.248 356 M CA -1.388 53.907 55.300 -0.009 0.000 0.843 356 M CB 2.097 34.660 32.600 -0.063 0.000 1.749 356 M HN -0.226 nan 8.290 nan 0.000 0.464 357 V N 2.636 122.522 119.914 -0.046 0.000 2.383 357 V HA 0.463 4.583 4.120 0.000 0.000 0.275 357 V C -2.233 173.883 176.094 0.036 0.000 1.036 357 V CA -1.272 61.022 62.300 -0.009 0.000 0.889 357 V CB 0.922 32.730 31.823 -0.025 0.000 0.985 357 V HN 0.669 nan 8.190 nan 0.000 0.459 358 P HA 0.370 nan 4.420 nan 0.000 0.297 358 P C -0.985 176.581 177.300 0.442 0.000 1.319 358 P CA -0.396 62.816 63.100 0.186 0.000 0.810 358 P CB 1.700 33.428 31.700 0.046 0.000 0.947 359 V N 5.422 125.647 119.914 0.517 0.000 2.376 359 V HA 0.185 4.305 4.120 0.000 0.000 0.287 359 V C -0.159 176.082 176.094 0.245 0.000 1.015 359 V CA -0.899 61.638 62.300 0.395 0.000 0.834 359 V CB 0.757 32.714 31.823 0.224 0.000 1.001 359 V HN 0.466 nan 8.190 nan 0.000 0.428 360 Y N 4.656 124.941 120.300 -0.025 0.000 2.425 360 Y HA 0.154 4.704 4.550 0.000 0.000 0.331 360 Y C 0.085 175.736 175.900 -0.415 0.000 1.157 360 Y CA -0.199 57.562 58.100 -0.566 0.000 1.372 360 Y CB 0.719 39.018 38.460 -0.267 0.000 1.253 360 Y HN 0.760 nan 8.280 nan 0.000 0.536 361 W N 9.227 129.659 121.300 -1.446 0.000 2.357 361 W HA 0.198 4.859 4.660 0.000 0.000 0.317 361 W C -1.176 174.679 176.519 -1.106 0.000 1.101 361 W CA -0.583 56.115 57.345 -1.077 0.000 1.380 361 W CB 0.672 29.602 29.460 -0.884 0.000 1.266 361 W HN 0.602 nan 8.180 nan 0.000 0.419 362 D N 5.720 125.252 120.400 -1.446 0.000 2.425 362 D HA 0.021 4.661 4.640 0.000 0.000 0.240 362 D C 0.653 176.303 176.300 -1.084 0.000 1.080 362 D CA -0.135 53.352 54.000 -0.855 0.000 0.836 362 D CB 1.001 41.429 40.800 -0.619 0.000 1.125 362 D HN 0.509 nan 8.370 nan 0.000 0.525 363 N N 2.893 121.233 118.700 -0.599 0.000 2.230 363 N HA 0.116 4.857 4.740 0.000 0.000 0.202 363 N C 1.289 176.793 175.510 -0.010 0.000 1.119 363 N CA 0.403 53.256 53.050 -0.328 0.000 0.851 363 N CB 0.473 39.005 38.487 0.075 0.000 0.990 363 N HN 0.615 nan 8.380 nan 0.000 0.497 364 G N -0.045 108.782 108.800 0.045 0.000 2.212 364 G HA2 -0.343 3.618 3.960 0.000 0.000 0.266 364 G HA3 -0.343 3.618 3.960 0.000 0.000 0.266 364 G C -0.227 174.807 174.900 0.223 0.000 0.978 364 G CA 0.577 45.771 45.100 0.156 0.000 0.632 364 G HN 0.755 nan 8.290 nan 0.000 0.537 365 H N 1.119 120.258 119.070 0.115 0.000 2.723 365 H HA 0.401 4.957 4.556 0.000 0.000 0.294 365 H C -0.541 174.838 175.328 0.085 0.000 1.079 365 H CA -0.620 55.489 56.048 0.101 0.000 1.411 365 H CB 0.187 30.015 29.762 0.110 0.000 1.439 365 H HN 0.167 nan 8.280 nan 0.000 0.474 366 N N 4.035 122.710 118.700 -0.042 0.000 2.501 366 N HA 0.319 5.059 4.740 0.000 0.000 0.245 366 N C -0.096 175.238 175.510 -0.292 0.000 0.974 366 N CA 0.111 53.072 53.050 -0.149 0.000 0.941 366 N CB 1.889 40.369 38.487 -0.012 0.000 1.122 366 N HN 0.971 nan 8.380 nan 0.000 0.507 367 G N 0.825 109.348 108.800 -0.462 0.000 2.339 367 G HA2 -0.088 3.872 3.960 0.000 0.000 0.275 367 G HA3 -0.088 3.872 3.960 0.000 0.000 0.275 367 G C -1.473 173.155 174.900 -0.454 0.000 1.323 367 G CA -0.903 43.964 45.100 -0.389 0.000 0.927 367 G HN 0.440 nan 8.290 nan 0.000 0.486 368 Q N -0.018 119.593 119.800 -0.314 0.000 2.255 368 Q HA 0.382 4.723 4.340 0.000 0.000 0.280 368 Q C 0.661 176.433 176.000 -0.381 0.000 1.068 368 Q CA 1.018 56.563 55.803 -0.430 0.000 0.911 368 Q CB -0.302 28.116 28.738 -0.532 0.000 1.157 368 Q HN 0.836 nan 8.270 nan 0.000 0.380 369 H N -0.232 118.766 119.070 -0.120 0.000 3.237 369 H HA -0.197 4.359 4.556 0.000 0.000 0.231 369 H C 0.409 175.609 175.328 -0.213 0.000 1.148 369 H CA -0.020 55.937 56.048 -0.151 0.000 1.155 369 H CB -1.659 28.073 29.762 -0.049 0.000 1.210 369 H HN 0.737 nan 8.280 nan 0.000 0.317 370 G N -0.653 108.008 108.800 -0.232 0.000 2.572 370 G HA2 0.358 4.318 3.960 0.000 0.000 0.261 370 G HA3 0.358 4.318 3.960 0.000 0.000 0.261 370 G C 0.205 175.000 174.900 -0.176 0.000 1.197 370 G CA -0.349 44.625 45.100 -0.210 0.000 0.870 370 G HN 0.202 nan 8.290 nan 0.000 0.548 371 F N 0.461 120.452 119.950 0.069 0.000 2.706 371 F HA 0.402 4.929 4.527 0.000 0.000 0.308 371 F C 1.748 177.632 175.800 0.139 0.000 1.095 371 F CA -0.017 58.046 58.000 0.105 0.000 1.244 371 F CB 0.345 39.385 39.000 0.067 0.000 1.063 371 F HN 0.510 nan 8.300 nan 0.000 0.582 372 A N 0.842 123.808 122.820 0.243 0.000 2.445 372 A HA 0.371 4.691 4.320 0.000 0.000 0.242 372 A C 0.868 178.551 177.584 0.164 0.000 1.075 372 A CA 0.039 52.211 52.037 0.224 0.000 0.777 372 A CB 0.287 19.396 19.000 0.180 0.000 1.013 372 A HN 0.442 nan 8.150 nan 0.000 0.493 373 L N 0.303 121.618 121.223 0.153 0.000 2.638 373 L HA 0.303 4.643 4.340 0.000 0.000 0.232 373 L C -0.742 175.829 176.870 -0.498 0.000 1.099 373 L CA 0.201 54.924 54.840 -0.195 0.000 0.883 373 L CB -0.077 41.777 42.059 -0.342 0.000 1.136 373 L HN 0.619 nan 8.230 nan 0.000 0.492 374 F N -0.709 119.329 119.950 0.146 0.000 2.576 374 F HA 0.364 4.891 4.527 0.000 0.000 0.313 374 F C 0.226 176.081 175.800 0.092 0.000 1.078 374 F CA -1.102 56.952 58.000 0.090 0.000 0.921 374 F CB 1.080 40.117 39.000 0.062 0.000 1.232 374 F HN -0.242 nan 8.300 nan 0.000 0.459 375 N N 1.888 120.731 118.700 0.239 0.000 2.420 375 N HA 0.196 4.936 4.740 0.000 0.000 0.249 375 N C 0.575 176.181 175.510 0.160 0.000 1.033 375 N CA -0.102 53.046 53.050 0.163 0.000 0.944 375 N CB 0.685 39.233 38.487 0.102 0.000 1.113 375 N HN 0.615 nan 8.380 nan 0.000 0.502 376 R N 1.561 122.155 120.500 0.156 0.000 2.276 376 R HA 0.054 4.394 4.340 0.000 0.000 0.203 376 R C 1.299 177.647 176.300 0.079 0.000 1.017 376 R CA 0.457 56.628 56.100 0.118 0.000 1.010 376 R CB 0.195 30.575 30.300 0.134 0.000 0.900 376 R HN 0.450 nan 8.270 nan 0.000 0.469 377 S N 1.612 117.358 115.700 0.077 0.000 2.428 377 S HA -0.056 4.415 4.470 0.000 0.000 0.230 377 S C 1.115 175.741 174.600 0.042 0.000 1.014 377 S CA 1.220 59.453 58.200 0.056 0.000 0.957 377 S CB 0.009 63.242 63.200 0.054 0.000 0.784 377 S HN 0.544 nan 8.310 nan 0.000 0.499 378 N N -0.675 118.053 118.700 0.047 0.000 2.142 378 N HA 0.063 4.803 4.740 0.000 0.000 0.233 378 N C -0.859 174.671 175.510 0.033 0.000 1.335 378 N CA -0.194 52.875 53.050 0.033 0.000 0.837 378 N CB -0.442 38.062 38.487 0.029 0.000 1.238 378 N HN -0.008 nan 8.380 nan 0.000 0.501 379 N N 0.995 119.721 118.700 0.044 0.000 2.735 379 N HA -0.138 4.602 4.740 0.000 0.000 0.248 379 N C -0.696 174.865 175.510 0.085 0.000 1.083 379 N CA 1.627 54.697 53.050 0.034 0.000 0.703 379 N CB -1.910 36.559 38.487 -0.029 0.000 1.005 379 N HN 0.768 nan 8.380 nan 0.000 0.550 380 T N -3.765 110.861 114.554 0.120 0.000 2.925 380 T HA 0.621 4.971 4.350 0.000 0.000 0.285 380 T C 0.547 175.353 174.700 0.177 0.000 1.021 380 T CA -0.822 61.350 62.100 0.120 0.000 1.042 380 T CB 2.465 71.374 68.868 0.067 0.000 1.037 380 T HN -0.058 nan 8.240 nan 0.000 0.481 381 V N 3.022 123.005 119.914 0.116 0.000 2.555 381 V HA 0.287 4.408 4.120 0.000 0.000 0.286 381 V C 1.665 177.724 176.094 -0.058 0.000 1.044 381 V CA 0.356 62.642 62.300 -0.023 0.000 1.026 381 V CB 0.866 32.654 31.823 -0.058 0.000 0.981 381 V HN 1.243 nan 8.190 nan 0.000 0.480 382 T N 0.427 114.911 114.554 -0.118 0.000 2.971 382 T HA 0.170 4.520 4.350 0.000 0.000 0.252 382 T C 0.553 175.194 174.700 -0.099 0.000 1.022 382 T CA -0.103 61.952 62.100 -0.075 0.000 0.980 382 T CB 0.355 69.201 68.868 -0.036 0.000 1.044 382 T HN 0.508 nan 8.240 nan 0.000 0.501 383 Q N 1.108 120.811 119.800 -0.162 0.000 3.048 383 Q HA 0.335 4.675 4.340 0.000 0.000 0.337 383 Q C 0.406 176.317 176.000 -0.148 0.000 0.845 383 Q CA -0.129 55.595 55.803 -0.131 0.000 0.942 383 Q CB 1.476 30.145 28.738 -0.114 0.000 1.454 383 Q HN 0.303 nan 8.270 nan 0.000 0.392 384 Q N 1.125 120.854 119.800 -0.119 0.000 2.135 384 Q HA -0.120 4.221 4.340 0.000 0.000 0.204 384 Q C 1.141 177.099 176.000 -0.071 0.000 0.981 384 Q CA 1.891 57.636 55.803 -0.098 0.000 0.856 384 Q CB 0.309 29.008 28.738 -0.066 0.000 0.902 384 Q HN 0.325 nan 8.270 nan 0.000 0.425 385 N N -0.384 118.282 118.700 -0.056 0.000 2.244 385 N HA -0.078 4.663 4.740 0.000 0.000 0.183 385 N C 1.614 177.108 175.510 -0.026 0.000 1.016 385 N CA 1.229 54.257 53.050 -0.036 0.000 0.866 385 N CB -0.120 38.350 38.487 -0.029 0.000 0.980 385 N HN 0.373 nan 8.380 nan 0.000 0.430 386 I N 0.738 121.286 120.570 -0.036 0.000 2.286 386 I HA -0.162 4.008 4.170 0.000 0.000 0.245 386 I C 1.961 178.051 176.117 -0.045 0.000 1.104 386 I CA 0.681 61.967 61.300 -0.024 0.000 1.397 386 I CB -0.149 37.826 38.000 -0.041 0.000 1.072 386 I HN 0.011 nan 8.210 nan 0.000 0.417 387 I N 1.009 121.531 120.570 -0.080 0.000 2.163 387 I HA -0.322 3.848 4.170 0.000 0.000 0.243 387 I C 2.212 178.287 176.117 -0.070 0.000 1.085 387 I CA 1.405 62.667 61.300 -0.063 0.000 1.347 387 I CB -0.598 37.356 38.000 -0.077 0.000 1.044 387 I HN 0.304 nan 8.210 nan 0.000 0.408 388 N N 1.188 119.854 118.700 -0.056 0.000 2.104 388 N HA -0.159 4.581 4.740 0.000 0.000 0.190 388 N C 1.891 177.386 175.510 -0.025 0.000 1.024 388 N CA 1.666 54.689 53.050 -0.045 0.000 0.853 388 N CB -0.505 37.962 38.487 -0.034 0.000 1.008 388 N HN 0.388 nan 8.380 nan 0.000 0.424 389 A N 1.158 123.978 122.820 -0.000 0.000 1.883 389 A HA -0.103 4.217 4.320 0.000 0.000 0.217 389 A C 2.340 179.948 177.584 0.041 0.000 1.186 389 A CA 1.082 53.138 52.037 0.031 0.000 0.624 389 A CB -0.740 18.299 19.000 0.066 0.000 0.822 389 A HN 0.240 nan 8.150 nan 0.000 0.444 390 I N -0.705 119.896 120.570 0.053 0.000 2.179 390 I HA -0.279 3.891 4.170 0.000 0.000 0.242 390 I C 2.539 178.655 176.117 -0.002 0.000 1.088 390 I CA 1.257 62.607 61.300 0.083 0.000 1.357 390 I CB -0.332 37.754 38.000 0.143 0.000 1.051 390 I HN 0.264 nan 8.210 nan 0.000 0.409 391 M N -0.124 119.434 119.600 -0.070 0.000 2.175 391 M HA -0.182 4.298 4.480 0.000 0.000 0.264 391 M C 2.246 178.517 176.300 -0.048 0.000 1.063 391 M CA 1.664 56.909 55.300 -0.092 0.000 1.119 391 M CB -1.313 31.210 32.600 -0.127 0.000 1.377 391 M HN 0.289 nan 8.290 nan 0.000 0.415 392 Q N -0.200 119.582 119.800 -0.030 0.000 2.124 392 Q HA -0.084 4.257 4.340 0.000 0.000 0.202 392 Q C 2.160 178.152 176.000 -0.013 0.000 0.977 392 Q CA 1.486 57.278 55.803 -0.018 0.000 0.850 392 Q CB -0.539 28.194 28.738 -0.008 0.000 0.901 392 Q HN 0.684 nan 8.270 nan 0.000 0.429 393 G N 0.208 109.006 108.800 -0.004 0.000 2.498 393 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 393 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 393 G C 1.222 176.113 174.900 -0.015 0.000 1.119 393 G CA 0.424 45.520 45.100 -0.007 0.000 0.766 393 G HN 0.174 nan 8.290 nan 0.000 0.552 394 M N 0.548 120.139 119.600 -0.015 0.000 2.618 394 M HA 0.200 4.680 4.480 0.000 0.000 0.240 394 M C 0.815 177.101 176.300 -0.024 0.000 1.123 394 M CA 0.351 55.640 55.300 -0.018 0.000 1.060 394 M CB -0.314 32.274 32.600 -0.020 0.000 1.535 394 M HN 0.149 nan 8.290 nan 0.000 0.507 395 Q N 0.000 119.785 119.800 -0.026 0.000 2.315 395 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 395 Q CA 0.000 55.788 55.803 -0.026 0.000 1.022 395 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 395 Q HN 0.000 nan 8.270 nan 0.000 0.481