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 1e3x_1_A DATA FIRST_RESID 1 DATA SEQUENCE VNGTLMQYFE WYTPNDGQHW KRLQNDAEHL SDIGITAVWI PPAYKGLSQS DATA SEQUENCE DNGYGPYDLY DLGEFQQKGT VRTKYGTKSE LQDAIGSLHS RNVQVYGDVV DATA SEQUENCE LNHKAGADAT EDVTAVEVNP ANRNQETSEE YQIKAWTDFR FPGRGNTYSD DATA SEQUENCE FKWHWYHFDG ADWDESRKIS RIFKFRGEGK AWDWEVSSEN GNYDYLMYAD DATA SEQUENCE VDYDHPDVVA ETKKWGIWYA NELSLDGFRI DAAKHIKFSF LRDWVQAVRQ DATA SEQUENCE ATGKEMFTVA EYWQNNAGKL ENYLNKTSFN QSVFDVPLHF NLQAASSQGG DATA SEQUENCE GYDMRKLLNG TVVSKHPLKS VTFVDNHDTQ PGQSLESTVQ TWFKPLAYAF DATA SEQUENCE ILTRESGYPQ VFYGDMYGTK GDSQREIPAL KHKIEPILKA RKQYAYGAQH DATA SEQUENCE DYFDHHDIVG WTREGDSSVA NSGLAALITD GPGGAKRMYV GRQNAGETWH DATA SEQUENCE DITGNRSEPV VINSEGWGEF HVNGGSVSIY VQR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.176 176.094 0.136 0.000 1.182 1 V CA 0.000 62.380 62.300 0.133 0.000 1.235 1 V CB 0.000 31.860 31.823 0.062 0.000 1.184 2 N N 1.736 120.528 118.700 0.155 0.000 2.492 2 N HA 0.371 4.965 4.740 -0.243 0.000 0.262 2 N C 0.333 175.845 175.510 0.004 0.000 1.202 2 N CA 0.818 53.874 53.050 0.011 0.000 0.926 2 N CB 1.589 40.020 38.487 -0.092 0.000 1.078 2 N HN 1.104 nan 8.380 nan 0.000 0.454 3 G N 0.299 109.074 108.800 -0.042 0.000 2.448 3 G HA2 0.484 4.298 3.960 -0.243 0.000 0.285 3 G HA3 0.484 4.298 3.960 -0.243 0.000 0.285 3 G C -0.653 174.342 174.900 0.159 0.000 1.176 3 G CA -0.215 44.879 45.100 -0.010 0.000 0.852 3 G HN 0.398 nan 8.290 nan 0.000 0.530 4 T N 1.371 116.062 114.554 0.229 0.000 2.991 4 T HA 0.354 4.558 4.350 -0.243 0.000 0.303 4 T C -0.901 173.924 174.700 0.207 0.000 1.015 4 T CA -0.444 61.799 62.100 0.239 0.000 1.007 4 T CB 1.730 70.675 68.868 0.128 0.000 1.034 4 T HN 0.405 nan 8.240 nan 0.000 0.446 5 L N 3.174 124.477 121.223 0.133 0.000 2.379 5 L HA 0.800 4.994 4.340 -0.243 0.000 0.269 5 L C -0.510 176.451 176.870 0.151 0.000 1.084 5 L CA -0.718 54.161 54.840 0.066 0.000 0.802 5 L CB 1.287 43.276 42.059 -0.118 0.000 1.175 5 L HN 0.805 nan 8.230 nan 0.000 0.448 6 M N 3.720 123.430 119.600 0.184 0.000 2.259 6 M HA 0.358 4.692 4.480 -0.243 0.000 0.304 6 M C -1.032 175.447 176.300 0.298 0.000 1.019 6 M CA -0.456 54.983 55.300 0.231 0.000 0.922 6 M CB 1.505 34.233 32.600 0.214 0.000 1.600 6 M HN 0.711 nan 8.290 nan 0.000 0.433 7 Q N 3.239 123.195 119.800 0.259 0.000 2.307 7 Q HA 0.074 4.268 4.340 -0.243 0.000 0.259 7 Q C -1.668 174.338 176.000 0.010 0.000 0.998 7 Q CA -0.028 55.771 55.803 -0.007 0.000 0.923 7 Q CB 0.601 29.182 28.738 -0.262 0.000 1.196 7 Q HN 0.798 nan 8.270 nan 0.000 0.416 8 Y N 7.436 127.724 120.300 -0.019 0.000 2.880 8 Y HA 0.258 4.662 4.550 -0.243 0.000 0.386 8 Y C -1.455 174.515 175.900 0.116 0.000 1.172 8 Y CA -0.550 57.641 58.100 0.152 0.000 1.770 8 Y CB -0.119 38.461 38.460 0.199 0.000 1.809 8 Y HN 0.566 nan 8.280 nan 0.000 0.472 9 F N -0.889 118.743 119.950 -0.529 0.000 2.829 9 F HA 0.535 4.916 4.527 -0.242 0.000 0.319 9 F C -1.803 173.733 175.800 -0.441 0.000 1.153 9 F CA -1.675 55.875 58.000 -0.750 0.000 0.912 9 F CB 0.700 39.357 39.000 -0.570 0.000 1.292 9 F HN 0.031 nan 8.300 nan 0.000 0.447 10 E N 0.936 120.995 120.200 -0.235 0.000 2.433 10 E HA 0.263 4.467 4.350 -0.243 0.000 0.273 10 E C -0.323 176.415 176.600 0.230 0.000 0.950 10 E CA -0.998 55.448 56.400 0.076 0.000 0.796 10 E CB 1.633 31.399 29.700 0.110 0.000 1.330 10 E HN 0.819 nan 8.360 nan 0.000 0.455 11 W N 0.860 122.236 121.300 0.126 0.000 2.342 11 W HA -0.152 4.362 4.660 -0.243 0.000 0.297 11 W C -0.207 176.129 176.519 -0.306 0.000 1.213 11 W CA 1.103 58.392 57.345 -0.093 0.000 1.251 11 W CB 0.144 29.413 29.460 -0.317 0.000 1.136 11 W HN 0.656 nan 8.180 nan 0.000 0.526 12 Y N 0.731 121.153 120.300 0.202 0.000 2.583 12 Y HA 0.142 4.546 4.550 -0.243 0.000 0.294 12 Y C 1.078 176.964 175.900 -0.023 0.000 1.170 12 Y CA 0.232 58.377 58.100 0.075 0.000 1.265 12 Y CB -0.760 37.785 38.460 0.141 0.000 1.119 12 Y HN -0.412 nan 8.280 nan 0.000 0.522 13 T N 4.292 118.831 114.554 -0.025 0.000 2.946 13 T HA 0.015 4.219 4.350 -0.243 0.000 0.312 13 T C -2.196 172.428 174.700 -0.127 0.000 1.066 13 T CA -0.774 61.252 62.100 -0.125 0.000 1.138 13 T CB 0.365 69.013 68.868 -0.366 0.000 1.014 13 T HN 0.051 nan 8.240 nan 0.000 0.544 14 P HA 0.166 nan 4.420 nan 0.000 0.272 14 P C -0.163 177.038 177.300 -0.164 0.000 1.223 14 P CA -0.514 62.536 63.100 -0.084 0.000 0.784 14 P CB 0.413 32.091 31.700 -0.037 0.000 0.923 15 N N 1.734 120.337 118.700 -0.161 0.000 3.303 15 N HA -0.010 4.584 4.740 -0.243 0.000 0.304 15 N C -0.063 175.359 175.510 -0.147 0.000 1.302 15 N CA -0.138 52.786 53.050 -0.210 0.000 1.213 15 N CB -0.748 37.620 38.487 -0.199 0.000 1.481 15 N HN 0.217 nan 8.380 nan 0.000 0.546 16 D N -0.429 119.896 120.400 -0.126 0.000 2.398 16 D HA 0.168 4.662 4.640 -0.243 0.000 0.210 16 D C 1.193 177.446 176.300 -0.079 0.000 1.094 16 D CA 0.180 54.132 54.000 -0.080 0.000 0.839 16 D CB -0.440 40.332 40.800 -0.046 0.000 0.963 16 D HN 0.260 nan 8.370 nan 0.000 0.506 17 G N 0.804 109.532 108.800 -0.122 0.000 2.168 17 G HA2 -0.314 3.500 3.960 -0.243 0.000 0.257 17 G HA3 -0.314 3.500 3.960 -0.243 0.000 0.257 17 G C 0.727 175.590 174.900 -0.062 0.000 0.997 17 G CA 0.377 45.413 45.100 -0.106 0.000 0.708 17 G HN 0.391 nan 8.290 nan 0.000 0.520 18 Q N -0.991 118.785 119.800 -0.041 0.000 2.179 18 Q HA 0.208 4.402 4.340 -0.243 0.000 0.213 18 Q C 1.396 177.418 176.000 0.035 0.000 0.833 18 Q CA 0.127 55.936 55.803 0.009 0.000 0.990 18 Q CB 0.317 29.067 28.738 0.020 0.000 1.132 18 Q HN 0.695 nan 8.270 nan 0.000 0.493 19 H N -0.129 118.849 119.070 -0.153 0.000 2.389 19 H HA -0.114 4.296 4.556 -0.243 0.000 0.299 19 H C 1.289 176.616 175.328 -0.001 0.000 1.081 19 H CA 1.856 57.822 56.048 -0.137 0.000 1.345 19 H CB 0.039 29.649 29.762 -0.254 0.000 1.393 19 H HN 0.291 nan 8.280 nan 0.000 0.520 20 W N 0.855 122.198 121.300 0.073 0.000 2.388 20 W HA -0.093 4.421 4.660 -0.243 0.000 0.294 20 W C 2.379 178.864 176.519 -0.056 0.000 1.212 20 W CA 0.339 57.667 57.345 -0.028 0.000 1.271 20 W CB 0.066 29.528 29.460 0.004 0.000 1.126 20 W HN 0.108 nan 8.180 nan 0.000 0.535 21 K N 0.536 121.048 120.400 0.185 0.000 2.097 21 K HA -0.102 4.073 4.320 -0.243 0.000 0.205 21 K C 2.000 178.631 176.600 0.053 0.000 1.050 21 K CA 1.116 57.459 56.287 0.094 0.000 0.938 21 K CB -0.299 32.245 32.500 0.073 0.000 0.718 21 K HN 0.134 nan 8.250 nan 0.000 0.442 22 R N 0.616 121.141 120.500 0.042 0.000 2.091 22 R HA -0.143 4.052 4.340 -0.243 0.000 0.238 22 R C 2.340 178.669 176.300 0.049 0.000 1.136 22 R CA 1.134 57.262 56.100 0.047 0.000 0.959 22 R CB -0.399 29.940 30.300 0.065 0.000 0.856 22 R HN 0.107 nan 8.270 nan 0.000 0.437 23 L N 1.297 122.506 121.223 -0.023 0.000 2.046 23 L HA -0.193 4.002 4.340 -0.243 0.000 0.208 23 L C 2.368 179.149 176.870 -0.147 0.000 1.077 23 L CA 1.787 56.493 54.840 -0.224 0.000 0.747 23 L CB -0.664 41.240 42.059 -0.257 0.000 0.896 23 L HN 0.166 nan 8.230 nan 0.000 0.432 24 Q N -0.338 119.428 119.800 -0.057 0.000 2.061 24 Q HA -0.259 3.935 4.340 -0.243 0.000 0.204 24 Q C 1.909 177.892 176.000 -0.028 0.000 0.984 24 Q CA 2.390 58.165 55.803 -0.046 0.000 0.846 24 Q CB -0.204 28.527 28.738 -0.012 0.000 0.902 24 Q HN 0.728 nan 8.270 nan 0.000 0.421 25 N N -0.062 118.636 118.700 -0.004 0.000 2.459 25 N HA -0.114 4.480 4.740 -0.243 0.000 0.181 25 N C 0.705 176.232 175.510 0.028 0.000 1.046 25 N CA 0.708 53.764 53.050 0.009 0.000 0.904 25 N CB 0.112 38.607 38.487 0.013 0.000 0.964 25 N HN 0.187 nan 8.380 nan 0.000 0.444 26 D N 0.011 120.434 120.400 0.039 0.000 2.339 26 D HA 0.204 4.698 4.640 -0.243 0.000 0.217 26 D C 1.574 177.913 176.300 0.065 0.000 1.050 26 D CA -0.092 53.975 54.000 0.112 0.000 0.856 26 D CB 0.136 41.059 40.800 0.206 0.000 0.922 26 D HN 0.175 nan 8.370 nan 0.000 0.518 27 A N 0.518 123.331 122.820 -0.013 0.000 1.908 27 A HA -0.218 3.956 4.320 -0.243 0.000 0.218 27 A C 2.091 179.671 177.584 -0.005 0.000 1.181 27 A CA 1.734 53.746 52.037 -0.042 0.000 0.627 27 A CB -0.527 18.433 19.000 -0.066 0.000 0.818 27 A HN 0.344 nan 8.150 nan 0.000 0.445 28 E N -1.020 119.196 120.200 0.027 0.000 2.051 28 E HA -0.275 3.929 4.350 -0.243 0.000 0.192 28 E C 1.989 178.634 176.600 0.075 0.000 0.991 28 E CA 1.270 57.694 56.400 0.040 0.000 0.799 28 E CB -0.390 29.336 29.700 0.042 0.000 0.748 28 E HN 0.845 nan 8.360 nan 0.000 0.449 29 H N 0.665 119.746 119.070 0.019 0.000 2.319 29 H HA -0.147 4.264 4.556 -0.243 0.000 0.299 29 H C 2.231 177.583 175.328 0.041 0.000 1.092 29 H CA 1.736 57.806 56.048 0.037 0.000 1.302 29 H CB -0.095 29.703 29.762 0.061 0.000 1.373 29 H HN 0.220 nan 8.280 nan 0.000 0.497 30 L N -0.064 121.037 121.223 -0.203 0.000 2.046 30 L HA -0.175 4.020 4.340 -0.243 0.000 0.208 30 L C 3.044 179.836 176.870 -0.130 0.000 1.077 30 L CA 1.308 56.013 54.840 -0.226 0.000 0.747 30 L CB -0.622 41.377 42.059 -0.100 0.000 0.896 30 L HN 0.261 nan 8.230 nan 0.000 0.432 31 S N -0.299 115.359 115.700 -0.071 0.000 2.368 31 S HA -0.192 4.132 4.470 -0.243 0.000 0.225 31 S C 1.606 176.186 174.600 -0.034 0.000 1.030 31 S CA 1.530 59.704 58.200 -0.043 0.000 0.999 31 S CB -0.207 62.977 63.200 -0.026 0.000 0.844 31 S HN 0.392 nan 8.310 nan 0.000 0.459 32 D N 1.688 122.075 120.400 -0.021 0.000 2.144 32 D HA -0.084 4.410 4.640 -0.243 0.000 0.199 32 D C 1.787 178.080 176.300 -0.012 0.000 0.984 32 D CA 1.469 55.470 54.000 0.001 0.000 0.834 32 D CB -0.476 40.351 40.800 0.045 0.000 0.955 32 D HN 0.747 nan 8.370 nan 0.000 0.465 33 I N -3.640 116.893 120.570 -0.061 0.000 3.564 33 I HA 0.236 4.260 4.170 -0.243 0.000 0.294 33 I C 1.240 177.335 176.117 -0.037 0.000 1.289 33 I CA 0.804 62.072 61.300 -0.053 0.000 1.325 33 I CB -0.013 37.921 38.000 -0.109 0.000 1.039 33 I HN 0.046 nan 8.210 nan 0.000 0.474 34 G N 1.666 110.446 108.800 -0.033 0.000 2.168 34 G HA2 -0.133 3.681 3.960 -0.243 0.000 0.197 34 G HA3 -0.133 3.681 3.960 -0.243 0.000 0.197 34 G C -0.014 174.883 174.900 -0.004 0.000 0.997 34 G CA -0.303 44.792 45.100 -0.008 0.000 0.658 34 G HN 0.241 nan 8.290 nan 0.000 0.513 35 I N 2.447 123.002 120.570 -0.024 0.000 2.556 35 I HA 0.270 4.294 4.170 -0.243 0.000 0.284 35 I C 1.825 177.939 176.117 -0.005 0.000 1.114 35 I CA 1.305 62.603 61.300 -0.004 0.000 1.418 35 I CB 0.827 38.815 38.000 -0.019 0.000 1.394 35 I HN 0.330 nan 8.210 nan 0.000 0.552 36 T N 1.728 116.292 114.554 0.016 0.000 2.985 36 T HA 0.557 4.761 4.350 -0.243 0.000 0.254 36 T C 0.385 175.060 174.700 -0.042 0.000 1.021 36 T CA 0.009 62.107 62.100 -0.004 0.000 0.957 36 T CB 0.494 69.368 68.868 0.011 0.000 1.047 36 T HN 0.684 nan 8.240 nan 0.000 0.511 37 A N 0.532 123.313 122.820 -0.065 0.000 2.547 37 A HA 0.706 4.880 4.320 -0.243 0.000 0.297 37 A C -1.354 176.127 177.584 -0.172 0.000 1.056 37 A CA -0.664 51.232 52.037 -0.235 0.000 0.688 37 A CB 1.855 20.577 19.000 -0.463 0.000 1.282 37 A HN 0.218 nan 8.150 nan 0.000 0.400 38 V N 1.709 121.514 119.914 -0.181 0.000 2.555 38 V HA 0.551 4.525 4.120 -0.243 0.000 0.302 38 V C -0.893 175.290 176.094 0.148 0.000 1.038 38 V CA -0.395 61.915 62.300 0.016 0.000 0.887 38 V CB 1.795 33.609 31.823 -0.016 0.000 0.991 38 V HN 0.980 nan 8.190 nan 0.000 0.434 39 W N 8.060 129.461 121.300 0.168 0.000 2.316 39 W HA 0.704 5.218 4.660 -0.244 0.000 0.308 39 W C -0.476 176.263 176.519 0.366 0.000 1.106 39 W CA -1.759 55.773 57.345 0.312 0.000 1.262 39 W CB 0.525 30.231 29.460 0.410 0.000 1.233 39 W HN 0.597 nan 8.180 nan 0.000 0.447 40 I N 5.938 126.828 120.570 0.532 0.000 2.566 40 I HA 0.660 4.684 4.170 -0.243 0.000 0.303 40 I C -1.924 174.292 176.117 0.165 0.000 0.983 40 I CA -2.775 58.709 61.300 0.307 0.000 1.235 40 I CB 1.274 39.405 38.000 0.219 0.000 1.386 40 I HN 0.202 nan 8.210 nan 0.000 0.494 41 P HA 0.256 nan 4.420 nan 0.000 0.273 41 P C -2.638 174.404 177.300 -0.431 0.000 1.250 41 P CA -1.533 60.983 63.100 -0.973 0.000 0.793 41 P CB -0.767 29.764 31.700 -1.949 0.000 1.011 42 P HA 0.012 nan 4.420 nan 0.000 0.261 42 P C 0.162 177.172 177.300 -0.483 0.000 1.183 42 P CA 0.638 63.408 63.100 -0.549 0.000 0.761 42 P CB -0.126 31.194 31.700 -0.633 0.000 0.785 43 A N 3.265 125.774 122.820 -0.518 0.000 2.348 43 A HA 0.164 4.338 4.320 -0.243 0.000 0.224 43 A C 0.050 177.675 177.584 0.068 0.000 1.227 43 A CA 0.223 52.272 52.037 0.020 0.000 0.885 43 A CB -0.678 18.416 19.000 0.156 0.000 0.933 43 A HN 0.567 nan 8.150 nan 0.000 0.506 44 Y N -2.068 118.385 120.300 0.255 0.000 2.488 44 Y HA 0.702 5.106 4.550 -0.243 0.000 0.325 44 Y C 0.276 176.270 175.900 0.156 0.000 1.204 44 Y CA -2.606 55.620 58.100 0.210 0.000 1.229 44 Y CB 0.379 38.914 38.460 0.126 0.000 1.274 44 Y HN -0.105 nan 8.280 nan 0.000 0.493 45 K N 1.170 121.793 120.400 0.372 0.000 2.447 45 K HA 0.369 4.543 4.320 -0.243 0.000 0.281 45 K C 0.178 176.939 176.600 0.267 0.000 1.031 45 K CA 0.462 56.922 56.287 0.289 0.000 1.019 45 K CB -0.010 32.704 32.500 0.357 0.000 0.918 45 K HN 0.961 nan 8.250 nan 0.000 0.476 46 G N 3.035 111.923 108.800 0.147 0.000 2.537 46 G HA2 0.211 4.025 3.960 -0.243 0.000 0.297 46 G HA3 0.211 4.025 3.960 -0.243 0.000 0.297 46 G C 0.691 175.629 174.900 0.064 0.000 1.310 46 G CA -0.500 44.657 45.100 0.096 0.000 1.027 46 G HN 0.662 nan 8.290 nan 0.000 0.505 47 L N -1.005 120.209 121.223 -0.015 0.000 2.353 47 L HA 0.165 4.360 4.340 -0.243 0.000 0.220 47 L C 0.696 177.479 176.870 -0.145 0.000 1.133 47 L CA 1.656 56.431 54.840 -0.108 0.000 0.798 47 L CB -2.165 39.787 42.059 -0.178 0.000 0.922 47 L HN 0.576 nan 8.230 nan 0.000 0.445 48 S N -2.188 113.447 115.700 -0.109 0.000 2.625 48 S HA 0.240 4.564 4.470 -0.243 0.000 0.271 48 S C 0.500 175.038 174.600 -0.103 0.000 1.161 48 S CA -0.274 57.858 58.200 -0.113 0.000 0.820 48 S CB 1.813 64.945 63.200 -0.113 0.000 1.137 48 S HN 0.197 nan 8.310 nan 0.000 0.470 49 Q N 0.763 120.502 119.800 -0.103 0.000 2.135 49 Q HA -0.124 4.070 4.340 -0.243 0.000 0.204 49 Q C 1.648 177.539 176.000 -0.181 0.000 0.981 49 Q CA 2.091 57.823 55.803 -0.119 0.000 0.856 49 Q CB -0.311 28.368 28.738 -0.098 0.000 0.902 49 Q HN 0.898 nan 8.270 nan 0.000 0.425 50 S N -0.734 114.863 115.700 -0.171 0.000 2.593 50 S HA 0.001 4.325 4.470 -0.243 0.000 0.217 50 S C 0.102 174.558 174.600 -0.240 0.000 0.966 50 S CA -0.018 58.056 58.200 -0.210 0.000 0.914 50 S CB 0.041 63.152 63.200 -0.149 0.000 0.776 50 S HN 0.305 nan 8.310 nan 0.000 0.523 51 D N 1.686 121.964 120.400 -0.204 0.000 2.414 51 D HA 0.198 4.692 4.640 -0.243 0.000 0.242 51 D C 0.856 176.976 176.300 -0.300 0.000 1.129 51 D CA -0.091 53.798 54.000 -0.185 0.000 0.885 51 D CB 0.521 41.260 40.800 -0.101 0.000 1.198 51 D HN -0.058 nan 8.370 nan 0.000 0.437 52 N N 1.944 120.445 118.700 -0.331 0.000 2.550 52 N HA 0.070 4.664 4.740 -0.243 0.000 0.186 52 N C 1.119 176.440 175.510 -0.314 0.000 1.110 52 N CA 0.927 53.732 53.050 -0.408 0.000 0.912 52 N CB 0.528 38.659 38.487 -0.594 0.000 0.968 52 N HN 0.674 nan 8.380 nan 0.000 0.448 53 G N -0.946 107.707 108.800 -0.245 0.000 2.211 53 G HA2 -0.252 3.562 3.960 -0.243 0.000 0.201 53 G HA3 -0.252 3.562 3.960 -0.243 0.000 0.201 53 G C 0.356 175.105 174.900 -0.253 0.000 0.997 53 G CA -0.206 44.732 45.100 -0.270 0.000 0.652 53 G HN 0.350 nan 8.290 nan 0.000 0.500 54 Y N 1.114 121.493 120.300 0.131 0.000 2.490 54 Y HA 0.435 4.840 4.550 -0.243 0.000 0.281 54 Y C 2.021 178.133 175.900 0.353 0.000 1.174 54 Y CA 0.505 58.758 58.100 0.255 0.000 1.295 54 Y CB 0.765 39.417 38.460 0.320 0.000 1.062 54 Y HN 0.358 nan 8.280 nan 0.000 0.522 55 G N 2.036 111.011 108.800 0.291 0.000 4.662 55 G HA2 0.250 4.064 3.960 -0.243 0.000 0.328 55 G HA3 0.250 4.064 3.960 -0.243 0.000 0.328 55 G C -2.868 172.050 174.900 0.031 0.000 1.451 55 G CA -1.324 43.855 45.100 0.133 0.000 1.154 55 G HN -0.115 nan 8.290 nan 0.000 0.547 56 P HA -0.002 nan 4.420 nan 0.000 0.271 56 P C -0.438 176.887 177.300 0.043 0.000 1.216 56 P CA -0.167 62.968 63.100 0.058 0.000 0.771 56 P CB 1.852 33.532 31.700 -0.033 0.000 0.864 57 Y N 3.072 123.383 120.300 0.019 0.000 2.284 57 Y HA 0.222 4.626 4.550 -0.243 0.000 0.293 57 Y C 0.144 176.135 175.900 0.153 0.000 1.140 57 Y CA 0.840 59.022 58.100 0.136 0.000 1.153 57 Y CB 0.307 38.867 38.460 0.167 0.000 1.114 57 Y HN 0.224 nan 8.280 nan 0.000 0.521 58 D N 0.115 120.471 120.400 -0.074 0.000 2.473 58 D HA 0.222 4.716 4.640 -0.243 0.000 0.253 58 D C 0.261 176.425 176.300 -0.226 0.000 1.233 58 D CA -0.169 53.657 54.000 -0.290 0.000 0.908 58 D CB 0.952 41.622 40.800 -0.216 0.000 1.170 58 D HN 0.318 nan 8.370 nan 0.000 0.558 59 L N 2.672 123.565 121.223 -0.549 0.000 2.362 59 L HA -0.087 4.107 4.340 -0.243 0.000 0.219 59 L C 0.954 177.699 176.870 -0.209 0.000 1.134 59 L CA 0.784 55.154 54.840 -0.782 0.000 0.807 59 L CB -0.247 40.751 42.059 -1.769 0.000 0.927 59 L HN 0.499 nan 8.230 nan 0.000 0.447 60 Y N -1.377 118.839 120.300 -0.140 0.000 2.461 60 Y HA 0.074 4.479 4.550 -0.243 0.000 0.277 60 Y C 0.652 176.774 175.900 0.369 0.000 1.182 60 Y CA -0.341 57.756 58.100 -0.005 0.000 1.276 60 Y CB 0.116 38.386 38.460 -0.317 0.000 1.087 60 Y HN 0.001 nan 8.280 nan 0.000 0.519 61 D N 0.603 121.309 120.400 0.510 0.000 2.473 61 D HA 0.201 4.695 4.640 -0.243 0.000 0.226 61 D C 0.006 176.630 176.300 0.539 0.000 1.089 61 D CA -0.100 54.292 54.000 0.653 0.000 0.883 61 D CB 0.450 41.593 40.800 0.572 0.000 1.029 61 D HN 0.229 nan 8.370 nan 0.000 0.517 62 L N 2.815 124.349 121.223 0.518 0.000 2.715 62 L HA 0.335 4.529 4.340 -0.243 0.000 0.238 62 L C 1.206 178.256 176.870 0.300 0.000 1.212 62 L CA -0.049 55.036 54.840 0.410 0.000 1.017 62 L CB -0.163 42.114 42.059 0.363 0.000 1.269 62 L HN 0.669 nan 8.230 nan 0.000 0.452 63 G N 1.508 110.472 108.800 0.274 0.000 2.392 63 G HA2 -0.195 3.619 3.960 -0.243 0.000 0.215 63 G HA3 -0.195 3.619 3.960 -0.243 0.000 0.215 63 G C 0.276 175.232 174.900 0.093 0.000 1.097 63 G CA 0.223 45.442 45.100 0.199 0.000 0.840 63 G HN 0.711 nan 8.290 nan 0.000 0.492 64 E N -1.364 118.831 120.200 -0.009 0.000 2.712 64 E HA 0.426 4.631 4.350 -0.243 0.000 0.221 64 E C -0.116 176.241 176.600 -0.405 0.000 0.943 64 E CA -0.548 55.712 56.400 -0.232 0.000 1.259 64 E CB 0.505 29.992 29.700 -0.355 0.000 1.167 64 E HN 0.318 nan 8.360 nan 0.000 0.569 65 F N 1.666 121.724 119.950 0.180 0.000 2.522 65 F HA 0.401 4.783 4.527 -0.243 0.000 0.324 65 F C 0.140 176.022 175.800 0.137 0.000 1.077 65 F CA -1.333 56.760 58.000 0.154 0.000 0.944 65 F CB 1.853 40.957 39.000 0.173 0.000 1.175 65 F HN -0.171 nan 8.300 nan 0.000 0.468 66 Q N 2.864 122.847 119.800 0.304 0.000 2.402 66 Q HA 0.316 4.510 4.340 -0.243 0.000 0.238 66 Q C -1.423 174.691 176.000 0.191 0.000 1.126 66 Q CA 0.231 56.148 55.803 0.191 0.000 0.904 66 Q CB 0.092 28.913 28.738 0.139 0.000 1.357 66 Q HN 0.639 nan 8.270 nan 0.000 0.491 67 Q N 3.119 123.026 119.800 0.178 0.000 2.340 67 Q HA 0.368 4.562 4.340 -0.243 0.000 0.276 67 Q C -0.665 175.358 176.000 0.040 0.000 1.048 67 Q CA -1.064 54.826 55.803 0.145 0.000 0.832 67 Q CB 1.684 30.595 28.738 0.287 0.000 1.373 67 Q HN 0.391 nan 8.270 nan 0.000 0.409 68 K N 0.019 120.378 120.400 -0.068 0.000 3.129 68 K HA -0.225 3.950 4.320 -0.243 0.000 0.273 68 K C 0.519 177.083 176.600 -0.061 0.000 1.123 68 K CA 1.059 57.275 56.287 -0.118 0.000 0.800 68 K CB -2.058 30.350 32.500 -0.152 0.000 1.238 68 K HN 1.271 nan 8.250 nan 0.000 0.492 69 G N -0.813 107.971 108.800 -0.027 0.000 2.153 69 G HA2 -0.337 3.477 3.960 -0.243 0.000 0.252 69 G HA3 -0.337 3.477 3.960 -0.243 0.000 0.252 69 G C 0.095 174.995 174.900 -0.000 0.000 0.994 69 G CA 1.266 46.358 45.100 -0.014 0.000 0.698 69 G HN 0.862 nan 8.290 nan 0.000 0.521 70 T N -2.386 112.179 114.554 0.018 0.000 2.923 70 T HA 0.545 4.749 4.350 -0.243 0.000 0.311 70 T C 1.080 175.818 174.700 0.062 0.000 1.183 70 T CA 0.340 62.455 62.100 0.025 0.000 1.020 70 T CB 1.878 70.746 68.868 -0.000 0.000 1.165 70 T HN 0.420 nan 8.240 nan 0.000 0.482 71 V N 3.369 123.319 119.914 0.061 0.000 2.374 71 V HA 0.180 4.154 4.120 -0.243 0.000 0.241 71 V C 1.549 177.696 176.094 0.089 0.000 1.034 71 V CA 1.072 63.422 62.300 0.084 0.000 1.037 71 V CB -0.536 31.325 31.823 0.063 0.000 0.682 71 V HN 0.865 nan 8.190 nan 0.000 0.463 72 R N 1.679 122.217 120.500 0.064 0.000 2.774 72 R HA 0.249 4.444 4.340 -0.243 0.000 0.269 72 R C 0.441 176.774 176.300 0.054 0.000 1.068 72 R CA 0.363 56.507 56.100 0.072 0.000 1.180 72 R CB 0.054 30.377 30.300 0.038 0.000 1.077 72 R HN 0.407 nan 8.270 nan 0.000 0.513 73 T N -1.748 112.849 114.554 0.071 0.000 2.865 73 T HA 0.105 4.310 4.350 -0.243 0.000 0.302 73 T C 1.105 175.695 174.700 -0.182 0.000 1.078 73 T CA -0.528 61.568 62.100 -0.006 0.000 0.942 73 T CB 0.651 69.571 68.868 0.086 0.000 1.387 73 T HN 0.768 nan 8.240 nan 0.000 0.557 74 K N -0.730 119.422 120.400 -0.413 0.000 2.152 74 K HA -0.142 4.032 4.320 -0.243 0.000 0.206 74 K C 1.670 177.849 176.600 -0.701 0.000 1.048 74 K CA 1.426 57.329 56.287 -0.640 0.000 0.933 74 K CB -0.345 31.533 32.500 -1.037 0.000 0.721 74 K HN 0.687 nan 8.250 nan 0.000 0.447 75 Y N -0.635 119.413 120.300 -0.421 0.000 2.490 75 Y HA 0.239 4.644 4.550 -0.243 0.000 0.285 75 Y C 1.278 176.713 175.900 -0.774 0.000 1.117 75 Y CA 0.518 58.150 58.100 -0.780 0.000 1.262 75 Y CB 0.658 38.268 38.460 -1.416 0.000 1.043 75 Y HN 0.262 nan 8.280 nan 0.000 0.553 76 G N -0.734 107.954 108.800 -0.187 0.000 2.350 76 G HA2 0.225 4.039 3.960 -0.243 0.000 0.282 76 G HA3 0.225 4.039 3.960 -0.243 0.000 0.282 76 G C -0.762 174.319 174.900 0.302 0.000 1.314 76 G CA -0.594 44.552 45.100 0.077 0.000 0.915 76 G HN 0.155 nan 8.290 nan 0.000 0.499 77 T N -1.597 113.142 114.554 0.307 0.000 2.881 77 T HA 0.551 4.755 4.350 -0.243 0.000 0.278 77 T C 1.394 176.231 174.700 0.227 0.000 0.982 77 T CA 0.470 62.707 62.100 0.229 0.000 0.989 77 T CB 1.992 70.937 68.868 0.128 0.000 1.058 77 T HN 0.817 nan 8.240 nan 0.000 0.529 78 K N 0.303 120.782 120.400 0.131 0.000 2.063 78 K HA -0.156 4.018 4.320 -0.243 0.000 0.208 78 K C 2.391 178.982 176.600 -0.015 0.000 1.048 78 K CA 1.851 58.168 56.287 0.051 0.000 0.928 78 K CB -0.562 31.975 32.500 0.061 0.000 0.713 78 K HN 0.741 nan 8.250 nan 0.000 0.442 79 S N 0.253 115.961 115.700 0.015 0.000 2.402 79 S HA -0.125 4.199 4.470 -0.243 0.000 0.229 79 S C 1.654 176.246 174.600 -0.013 0.000 1.021 79 S CA 1.047 59.242 58.200 -0.008 0.000 0.974 79 S CB -0.177 63.028 63.200 0.008 0.000 0.800 79 S HN 0.388 nan 8.310 nan 0.000 0.484 80 E N 0.848 121.074 120.200 0.043 0.000 2.106 80 E HA -0.048 4.156 4.350 -0.243 0.000 0.192 80 E C 1.990 178.570 176.600 -0.034 0.000 0.984 80 E CA 1.063 57.510 56.400 0.078 0.000 0.806 80 E CB -0.287 29.548 29.700 0.225 0.000 0.750 80 E HN 0.443 nan 8.360 nan 0.000 0.458 81 L N 1.261 122.331 121.223 -0.255 0.000 2.046 81 L HA -0.210 3.984 4.340 -0.243 0.000 0.208 81 L C 2.023 178.639 176.870 -0.423 0.000 1.077 81 L CA 1.795 56.208 54.840 -0.712 0.000 0.747 81 L CB -0.266 41.088 42.059 -1.175 0.000 0.896 81 L HN 0.046 nan 8.230 nan 0.000 0.432 82 Q N -0.704 118.935 119.800 -0.268 0.000 2.119 82 Q HA -0.195 3.999 4.340 -0.243 0.000 0.201 82 Q C 1.783 177.687 176.000 -0.159 0.000 0.972 82 Q CA 1.613 57.294 55.803 -0.204 0.000 0.847 82 Q CB -0.131 28.522 28.738 -0.141 0.000 0.903 82 Q HN 0.549 nan 8.270 nan 0.000 0.433 83 D N 0.380 120.710 120.400 -0.117 0.000 2.117 83 D HA -0.111 4.383 4.640 -0.243 0.000 0.198 83 D C 1.760 177.996 176.300 -0.105 0.000 0.982 83 D CA 1.263 55.213 54.000 -0.083 0.000 0.828 83 D CB -0.196 40.579 40.800 -0.042 0.000 0.967 83 D HN 0.247 nan 8.370 nan 0.000 0.464 84 A N 0.700 123.443 122.820 -0.129 0.000 1.902 84 A HA -0.151 4.023 4.320 -0.243 0.000 0.217 84 A C 2.357 179.814 177.584 -0.212 0.000 1.181 84 A CA 0.959 52.910 52.037 -0.143 0.000 0.623 84 A CB -0.734 18.194 19.000 -0.120 0.000 0.818 84 A HN 0.211 nan 8.150 nan 0.000 0.443 85 I N -0.387 120.017 120.570 -0.278 0.000 2.286 85 I HA -0.189 3.835 4.170 -0.243 0.000 0.248 85 I C 2.666 178.590 176.117 -0.321 0.000 1.115 85 I CA 1.055 62.130 61.300 -0.374 0.000 1.392 85 I CB -0.559 37.201 38.000 -0.401 0.000 1.065 85 I HN 0.401 nan 8.210 nan 0.000 0.418 86 G N -0.061 108.636 108.800 -0.171 0.000 2.422 86 G HA2 -0.213 3.601 3.960 -0.243 0.000 0.218 86 G HA3 -0.213 3.601 3.960 -0.243 0.000 0.218 86 G C 1.760 176.624 174.900 -0.060 0.000 1.146 86 G CA 0.907 45.965 45.100 -0.070 0.000 0.769 86 G HN 0.352 nan 8.290 nan 0.000 0.547 87 S N 0.453 116.101 115.700 -0.087 0.000 2.368 87 S HA -0.013 4.311 4.470 -0.243 0.000 0.225 87 S C 2.304 176.859 174.600 -0.075 0.000 1.030 87 S CA 0.814 58.973 58.200 -0.068 0.000 0.999 87 S CB -0.247 62.912 63.200 -0.069 0.000 0.844 87 S HN 0.310 nan 8.310 nan 0.000 0.459 88 L N 0.428 121.571 121.223 -0.134 0.000 2.017 88 L HA -0.154 4.040 4.340 -0.243 0.000 0.208 88 L C 2.376 179.215 176.870 -0.051 0.000 1.073 88 L CA 1.509 56.268 54.840 -0.135 0.000 0.745 88 L CB -0.661 41.256 42.059 -0.235 0.000 0.894 88 L HN 0.430 nan 8.230 nan 0.000 0.432 89 H N -0.914 118.102 119.070 -0.091 0.000 2.387 89 H HA -0.145 4.265 4.556 -0.243 0.000 0.299 89 H C 2.461 177.749 175.328 -0.067 0.000 1.090 89 H CA 1.239 57.238 56.048 -0.082 0.000 1.332 89 H CB 0.147 29.856 29.762 -0.089 0.000 1.386 89 H HN 0.389 nan 8.280 nan 0.000 0.516 90 S N 0.693 116.430 115.700 0.063 0.000 2.547 90 S HA -0.040 4.284 4.470 -0.243 0.000 0.235 90 S C 1.526 176.127 174.600 0.002 0.000 0.980 90 S CA 0.489 58.699 58.200 0.016 0.000 0.941 90 S CB 0.045 63.246 63.200 0.001 0.000 0.763 90 S HN 0.351 nan 8.310 nan 0.000 0.532 91 R N 0.778 121.279 120.500 0.001 0.000 2.546 91 R HA 0.308 4.503 4.340 -0.243 0.000 0.320 91 R C -0.514 175.781 176.300 -0.008 0.000 1.021 91 R CA -0.035 56.059 56.100 -0.009 0.000 1.088 91 R CB -0.294 29.995 30.300 -0.018 0.000 1.278 91 R HN 0.419 nan 8.270 nan 0.000 0.557 92 N N -0.121 118.581 118.700 0.004 0.000 2.740 92 N HA -0.152 4.443 4.740 -0.243 0.000 0.248 92 N C -1.348 174.163 175.510 0.002 0.000 1.062 92 N CA 0.518 53.569 53.050 0.001 0.000 0.704 92 N CB -0.749 37.728 38.487 -0.016 0.000 0.968 92 N HN -0.039 nan 8.380 nan 0.000 0.547 93 V N 0.550 120.472 119.914 0.013 0.000 2.417 93 V HA 0.269 4.243 4.120 -0.243 0.000 0.291 93 V C 0.565 176.659 176.094 -0.000 0.000 1.024 93 V CA -0.657 61.630 62.300 -0.023 0.000 0.861 93 V CB 1.886 33.672 31.823 -0.063 0.000 0.985 93 V HN 0.167 nan 8.190 nan 0.000 0.436 94 Q N 2.116 121.889 119.800 -0.044 0.000 2.256 94 Q HA 0.641 4.836 4.340 -0.243 0.000 0.232 94 Q C -1.078 174.808 176.000 -0.190 0.000 0.965 94 Q CA -0.537 55.243 55.803 -0.039 0.000 0.908 94 Q CB 2.151 30.856 28.738 -0.054 0.000 1.209 94 Q HN 0.553 nan 8.270 nan 0.000 0.489 95 V N 2.199 122.035 119.914 -0.130 0.000 2.483 95 V HA 0.285 4.260 4.120 -0.243 0.000 0.297 95 V C -1.443 174.676 176.094 0.041 0.000 1.027 95 V CA -0.785 61.425 62.300 -0.149 0.000 0.855 95 V CB 0.879 32.568 31.823 -0.223 0.000 0.995 95 V HN 0.562 nan 8.190 nan 0.000 0.424 96 Y N 2.429 122.788 120.300 0.100 0.000 2.331 96 Y HA 0.724 5.128 4.550 -0.243 0.000 0.338 96 Y C 0.808 176.837 175.900 0.215 0.000 0.992 96 Y CA -1.411 56.768 58.100 0.132 0.000 1.121 96 Y CB 1.783 40.377 38.460 0.224 0.000 1.184 96 Y HN 0.686 nan 8.280 nan 0.000 0.469 97 G N 2.076 111.087 108.800 0.352 0.000 2.377 97 G HA2 0.214 4.028 3.960 -0.243 0.000 0.299 97 G HA3 0.214 4.028 3.960 -0.243 0.000 0.299 97 G C -0.763 174.509 174.900 0.621 0.000 1.150 97 G CA -0.518 44.841 45.100 0.432 0.000 0.847 97 G HN 0.507 nan 8.290 nan 0.000 0.501 98 D N 0.356 121.116 120.400 0.600 0.000 2.350 98 D HA 0.287 4.782 4.640 -0.243 0.000 0.249 98 D C -0.449 176.200 176.300 0.581 0.000 1.119 98 D CA 0.093 54.419 54.000 0.544 0.000 0.886 98 D CB 1.744 42.863 40.800 0.532 0.000 1.195 98 D HN -0.013 nan 8.370 nan 0.000 0.437 99 V N 4.284 124.462 119.914 0.440 0.000 2.376 99 V HA 0.189 4.163 4.120 -0.243 0.000 0.287 99 V C -0.046 176.145 176.094 0.161 0.000 1.015 99 V CA -0.762 61.735 62.300 0.328 0.000 0.834 99 V CB 1.826 33.704 31.823 0.093 0.000 1.001 99 V HN 0.330 nan 8.190 nan 0.000 0.428 100 V N 7.226 127.211 119.914 0.118 0.000 2.257 100 V HA 0.348 4.322 4.120 -0.243 0.000 0.269 100 V C 0.561 176.499 176.094 -0.260 0.000 1.040 100 V CA 0.015 62.315 62.300 -0.000 0.000 0.813 100 V CB 1.059 32.954 31.823 0.119 0.000 1.065 100 V HN 0.756 nan 8.190 nan 0.000 0.457 101 L N 2.352 123.437 121.223 -0.230 0.000 2.766 101 L HA 0.217 4.411 4.340 -0.243 0.000 0.242 101 L C 2.057 178.889 176.870 -0.062 0.000 1.136 101 L CA 0.164 54.874 54.840 -0.217 0.000 0.933 101 L CB -0.009 41.930 42.059 -0.200 0.000 1.241 101 L HN 0.613 nan 8.230 nan 0.000 0.522 102 N N 0.426 119.071 118.700 -0.092 0.000 2.244 102 N HA -0.113 4.481 4.740 -0.243 0.000 0.183 102 N C 0.472 176.034 175.510 0.086 0.000 1.016 102 N CA 1.009 54.103 53.050 0.074 0.000 0.866 102 N CB 0.262 38.832 38.487 0.139 0.000 0.980 102 N HN 0.437 nan 8.380 nan 0.000 0.430 103 H N -3.088 115.996 119.070 0.022 0.000 2.990 103 H HA 0.486 4.896 4.556 -0.243 0.000 0.343 103 H C -1.174 174.110 175.328 -0.073 0.000 1.270 103 H CA -1.019 55.046 56.048 0.030 0.000 1.118 103 H CB 0.805 30.617 29.762 0.083 0.000 1.861 103 H HN -0.146 nan 8.280 nan 0.000 0.544 104 K N 0.580 121.014 120.400 0.056 0.000 2.318 104 K HA 0.758 4.932 4.320 -0.243 0.000 0.249 104 K C -1.129 175.505 176.600 0.056 0.000 0.942 104 K CA -0.919 55.263 56.287 -0.176 0.000 0.808 104 K CB 2.923 34.974 32.500 -0.748 0.000 1.189 104 K HN 0.729 nan 8.250 nan 0.000 0.428 105 A N 0.150 122.993 122.820 0.039 0.000 2.454 105 A HA 0.766 4.940 4.320 -0.243 0.000 0.302 105 A C 0.291 177.951 177.584 0.126 0.000 1.079 105 A CA -0.160 51.787 52.037 -0.149 0.000 0.731 105 A CB 1.358 19.786 19.000 -0.952 0.000 1.299 105 A HN 0.845 nan 8.150 nan 0.000 0.413 106 G N -0.373 108.384 108.800 -0.071 0.000 2.171 106 G HA2 0.250 4.065 3.960 -0.243 0.000 0.238 106 G HA3 0.250 4.065 3.960 -0.243 0.000 0.238 106 G C 0.581 175.350 174.900 -0.219 0.000 1.039 106 G CA 0.308 45.315 45.100 -0.154 0.000 0.759 106 G HN 2.239 nan 8.290 nan 0.000 0.501 107 A N -0.310 122.242 122.820 -0.448 0.000 2.547 107 A HA 0.439 4.613 4.320 -0.243 0.000 0.233 107 A C 1.382 178.794 177.584 -0.287 0.000 1.067 107 A CA 0.941 52.417 52.037 -0.934 0.000 0.763 107 A CB 0.309 18.918 19.000 -0.652 0.000 1.007 107 A HN 0.334 nan 8.150 nan 0.000 0.506 108 D N 0.214 120.461 120.400 -0.255 0.000 2.224 108 D HA 0.227 4.721 4.640 -0.243 0.000 0.205 108 D C 0.741 177.109 176.300 0.114 0.000 0.965 108 D CA 1.871 55.841 54.000 -0.051 0.000 0.852 108 D CB 0.133 40.896 40.800 -0.061 0.000 0.947 108 D HN 0.741 nan 8.370 nan 0.000 0.494 109 A N -0.098 122.785 122.820 0.104 0.000 2.599 109 A HA 0.494 4.668 4.320 -0.243 0.000 0.290 109 A C -0.383 177.079 177.584 -0.203 0.000 1.101 109 A CA -0.630 51.421 52.037 0.023 0.000 0.674 109 A CB 1.154 20.132 19.000 -0.037 0.000 1.277 109 A HN 0.014 nan 8.150 nan 0.000 0.419 110 T N -1.033 113.197 114.554 -0.541 0.000 2.918 110 T HA 0.739 4.943 4.350 -0.243 0.000 0.283 110 T C -0.303 174.235 174.700 -0.271 0.000 1.001 110 T CA -0.381 61.368 62.100 -0.585 0.000 1.041 110 T CB 1.167 69.533 68.868 -0.837 0.000 1.028 110 T HN 0.618 nan 8.240 nan 0.000 0.511 111 E N 0.454 120.531 120.200 -0.205 0.000 2.312 111 E HA 0.347 4.551 4.350 -0.243 0.000 0.267 111 E C -1.198 175.246 176.600 -0.259 0.000 0.894 111 E CA -1.063 55.258 56.400 -0.131 0.000 0.773 111 E CB 1.450 31.182 29.700 0.053 0.000 1.241 111 E HN 0.629 nan 8.360 nan 0.000 0.432 112 D N 1.362 121.599 120.400 -0.271 0.000 2.308 112 D HA 0.307 4.801 4.640 -0.243 0.000 0.251 112 D C -0.722 175.230 176.300 -0.581 0.000 1.127 112 D CA 0.048 53.834 54.000 -0.357 0.000 0.876 112 D CB 1.515 42.153 40.800 -0.271 0.000 1.176 112 D HN -0.002 nan 8.370 nan 0.000 0.446 113 V N 1.666 121.186 119.914 -0.657 0.000 2.888 113 V HA 0.286 4.260 4.120 -0.243 0.000 0.309 113 V C 0.151 175.838 176.094 -0.679 0.000 1.114 113 V CA -0.895 60.838 62.300 -0.944 0.000 0.940 113 V CB 2.383 33.504 31.823 -1.170 0.000 1.021 113 V HN 0.450 nan 8.190 nan 0.000 0.426 114 T N 3.445 117.626 114.554 -0.621 0.000 2.817 114 T HA 0.750 4.954 4.350 -0.243 0.000 0.293 114 T C 0.076 174.583 174.700 -0.321 0.000 0.964 114 T CA 0.135 61.999 62.100 -0.393 0.000 1.085 114 T CB 1.312 70.015 68.868 -0.274 0.000 0.921 114 T HN 1.148 nan 8.240 nan 0.000 0.502 115 A N 2.284 124.924 122.820 -0.299 0.000 2.593 115 A HA 0.890 5.064 4.320 -0.243 0.000 0.290 115 A C -0.744 176.739 177.584 -0.168 0.000 1.126 115 A CA -0.863 51.083 52.037 -0.151 0.000 0.695 115 A CB 1.386 20.313 19.000 -0.121 0.000 1.290 115 A HN 0.971 nan 8.150 nan 0.000 0.414 116 V N -1.819 118.086 119.914 -0.014 0.000 2.962 116 V HA 0.728 4.702 4.120 -0.243 0.000 0.313 116 V C -0.499 175.652 176.094 0.095 0.000 1.099 116 V CA -0.824 61.487 62.300 0.018 0.000 0.971 116 V CB 1.473 33.313 31.823 0.028 0.000 1.028 116 V HN 0.930 nan 8.190 nan 0.000 0.430 117 E N 1.198 121.451 120.200 0.088 0.000 2.349 117 E HA 0.631 4.836 4.350 -0.243 0.000 0.265 117 E C -0.507 176.107 176.600 0.024 0.000 1.064 117 E CA -0.564 55.831 56.400 -0.008 0.000 0.886 117 E CB 2.019 31.710 29.700 -0.015 0.000 1.036 117 E HN 0.908 nan 8.360 nan 0.000 0.413 118 V N -0.634 119.289 119.914 0.015 0.000 3.102 118 V HA 0.437 4.411 4.120 -0.243 0.000 0.312 118 V C -0.345 175.764 176.094 0.024 0.000 1.135 118 V CA -1.324 61.021 62.300 0.075 0.000 1.022 118 V CB 1.897 33.847 31.823 0.211 0.000 1.056 118 V HN 0.546 nan 8.190 nan 0.000 0.436 119 N N 3.344 122.061 118.700 0.028 0.000 2.475 119 N HA 0.303 4.897 4.740 -0.243 0.000 0.267 119 N C -1.432 174.064 175.510 -0.023 0.000 1.169 119 N CA -1.814 51.235 53.050 -0.003 0.000 0.947 119 N CB 1.464 39.954 38.487 0.005 0.000 1.061 119 N HN 0.568 nan 8.380 nan 0.000 0.466 120 P HA -0.076 nan 4.420 nan 0.000 0.222 120 P C 0.375 177.623 177.300 -0.086 0.000 1.147 120 P CA 0.976 64.038 63.100 -0.062 0.000 0.790 120 P CB 0.205 31.874 31.700 -0.052 0.000 0.780 121 A N -1.420 121.361 122.820 -0.066 0.000 2.195 121 A HA 0.070 4.245 4.320 -0.243 0.000 0.210 121 A C 1.053 178.596 177.584 -0.068 0.000 1.165 121 A CA 0.357 52.349 52.037 -0.075 0.000 0.806 121 A CB -0.461 18.510 19.000 -0.049 0.000 0.847 121 A HN 0.134 nan 8.150 nan 0.000 0.482 122 N N -0.503 118.170 118.700 -0.046 0.000 2.732 122 N HA 0.218 4.812 4.740 -0.243 0.000 0.247 122 N C -0.121 175.393 175.510 0.008 0.000 1.305 122 N CA -0.268 52.769 53.050 -0.022 0.000 0.762 122 N CB 0.567 39.052 38.487 -0.004 0.000 1.361 122 N HN 0.031 nan 8.380 nan 0.000 0.545 123 R N 0.536 121.030 120.500 -0.011 0.000 2.328 123 R HA 0.191 4.385 4.340 -0.243 0.000 0.207 123 R C 1.108 177.550 176.300 0.236 0.000 1.056 123 R CA 0.434 56.568 56.100 0.056 0.000 1.016 123 R CB 0.002 30.190 30.300 -0.188 0.000 0.872 123 R HN 0.432 nan 8.270 nan 0.000 0.471 124 N N 0.477 119.269 118.700 0.155 0.000 2.457 124 N HA -0.105 4.489 4.740 -0.243 0.000 0.180 124 N C 0.115 175.699 175.510 0.125 0.000 1.050 124 N CA 0.504 53.657 53.050 0.170 0.000 0.906 124 N CB 0.215 38.748 38.487 0.077 0.000 0.968 124 N HN 0.364 nan 8.380 nan 0.000 0.445 125 Q N 1.459 121.319 119.800 0.099 0.000 2.303 125 Q HA 0.132 4.326 4.340 -0.243 0.000 0.257 125 Q C -0.998 175.050 176.000 0.079 0.000 0.941 125 Q CA -0.299 55.545 55.803 0.069 0.000 0.931 125 Q CB 0.810 29.572 28.738 0.041 0.000 1.215 125 Q HN 0.145 nan 8.270 nan 0.000 0.437 126 E N 2.186 122.424 120.200 0.064 0.000 2.289 126 E HA 0.070 4.274 4.350 -0.243 0.000 0.278 126 E C 0.247 176.875 176.600 0.047 0.000 1.032 126 E CA 0.062 56.498 56.400 0.059 0.000 0.854 126 E CB 1.013 30.740 29.700 0.045 0.000 1.046 126 E HN 0.700 nan 8.360 nan 0.000 0.409 127 T N -1.419 113.163 114.554 0.047 0.000 3.085 127 T HA 0.124 4.329 4.350 -0.243 0.000 0.264 127 T C 0.415 175.147 174.700 0.053 0.000 1.019 127 T CA -0.422 61.701 62.100 0.039 0.000 0.910 127 T CB 0.153 69.036 68.868 0.025 0.000 1.059 127 T HN 0.315 nan 8.240 nan 0.000 0.542 128 S N -0.439 115.307 115.700 0.076 0.000 2.685 128 S HA 0.732 5.056 4.470 -0.243 0.000 0.282 128 S C -1.210 173.456 174.600 0.110 0.000 1.159 128 S CA -0.835 57.434 58.200 0.114 0.000 0.833 128 S CB 2.280 65.609 63.200 0.214 0.000 1.151 128 S HN 0.098 nan 8.310 nan 0.000 0.485 129 E N 0.971 121.251 120.200 0.133 0.000 2.312 129 E HA 0.320 4.524 4.350 -0.243 0.000 0.259 129 E C -0.127 176.576 176.600 0.171 0.000 1.122 129 E CA -0.584 55.885 56.400 0.114 0.000 0.922 129 E CB 0.617 30.372 29.700 0.090 0.000 1.109 129 E HN 0.685 nan 8.360 nan 0.000 0.442 130 E N 1.203 121.462 120.200 0.099 0.000 2.343 130 E HA 0.290 4.494 4.350 -0.243 0.000 0.269 130 E C -0.746 175.936 176.600 0.137 0.000 1.047 130 E CA -0.473 55.956 56.400 0.048 0.000 0.874 130 E CB 0.729 30.418 29.700 -0.019 0.000 1.033 130 E HN 0.472 nan 8.360 nan 0.000 0.409 131 Y N -1.202 119.078 120.300 -0.034 0.000 2.725 131 Y HA 0.405 4.809 4.550 -0.243 0.000 0.333 131 Y C -1.198 174.629 175.900 -0.121 0.000 1.242 131 Y CA -1.591 56.470 58.100 -0.065 0.000 1.059 131 Y CB 0.784 39.216 38.460 -0.047 0.000 1.306 131 Y HN 0.337 nan 8.280 nan 0.000 0.454 132 Q N 2.050 121.865 119.800 0.025 0.000 2.288 132 Q HA 0.615 4.809 4.340 -0.243 0.000 0.254 132 Q C -0.525 175.362 176.000 -0.189 0.000 0.932 132 Q CA -0.241 55.471 55.803 -0.152 0.000 0.902 132 Q CB 1.129 29.808 28.738 -0.098 0.000 1.203 132 Q HN 0.673 nan 8.270 nan 0.000 0.415 133 I N -2.038 118.316 120.570 -0.360 0.000 3.206 133 I HA 0.622 4.646 4.170 -0.243 0.000 0.313 133 I C -0.901 174.993 176.117 -0.371 0.000 1.103 133 I CA -1.328 59.739 61.300 -0.388 0.000 0.985 133 I CB 2.300 39.901 38.000 -0.664 0.000 1.240 133 I HN 0.211 nan 8.210 nan 0.000 0.464 134 K N 2.340 122.534 120.400 -0.343 0.000 2.389 134 K HA 0.721 4.896 4.320 -0.243 0.000 0.261 134 K C -0.873 175.528 176.600 -0.333 0.000 1.014 134 K CA -0.518 55.567 56.287 -0.335 0.000 0.920 134 K CB 1.864 34.183 32.500 -0.302 0.000 1.149 134 K HN 0.765 nan 8.250 nan 0.000 0.444 135 A N 2.515 125.160 122.820 -0.293 0.000 2.320 135 A HA 0.447 4.621 4.320 -0.243 0.000 0.334 135 A C -1.270 176.253 177.584 -0.102 0.000 1.147 135 A CA -0.721 51.258 52.037 -0.098 0.000 0.820 135 A CB 0.378 19.387 19.000 0.016 0.000 1.218 135 A HN 0.786 nan 8.150 nan 0.000 0.482 136 W N 1.808 123.188 121.300 0.133 0.000 2.072 136 W HA 0.362 4.877 4.660 -0.243 0.000 0.413 136 W C 0.820 177.364 176.519 0.041 0.000 0.865 136 W CA 0.469 57.846 57.345 0.054 0.000 1.579 136 W CB 0.602 30.093 29.460 0.052 0.000 1.720 136 W HN 0.789 nan 8.180 nan 0.000 0.301 137 T N -3.384 111.295 114.554 0.208 0.000 3.058 137 T HA 0.006 4.210 4.350 -0.243 0.000 0.278 137 T C -0.099 174.850 174.700 0.415 0.000 0.974 137 T CA -0.322 61.981 62.100 0.339 0.000 0.893 137 T CB 0.132 69.265 68.868 0.443 0.000 1.138 137 T HN 0.049 nan 8.240 nan 0.000 0.529 138 D N 1.172 121.651 120.400 0.133 0.000 2.380 138 D HA 0.333 4.827 4.640 -0.243 0.000 0.230 138 D C -1.398 174.818 176.300 -0.140 0.000 1.154 138 D CA -0.900 53.133 54.000 0.056 0.000 0.859 138 D CB 0.053 40.874 40.800 0.034 0.000 1.045 138 D HN 0.180 nan 8.370 nan 0.000 0.495 139 F N 3.202 123.071 119.950 -0.135 0.000 2.375 139 F HA 0.407 4.788 4.527 -0.243 0.000 0.361 139 F C 1.499 176.881 175.800 -0.696 0.000 1.117 139 F CA -0.680 57.087 58.000 -0.387 0.000 1.037 139 F CB 1.606 40.336 39.000 -0.449 0.000 1.192 139 F HN 0.287 nan 8.300 nan 0.000 0.452 140 R N 1.686 121.883 120.500 -0.506 0.000 2.373 140 R HA 0.240 4.434 4.340 -0.243 0.000 0.221 140 R C -0.713 175.440 176.300 -0.245 0.000 0.893 140 R CA -0.282 55.601 56.100 -0.362 0.000 1.049 140 R CB 0.238 30.468 30.300 -0.117 0.000 1.119 140 R HN 0.496 nan 8.270 nan 0.000 0.535 141 F N 0.991 121.034 119.950 0.156 0.000 2.807 141 F HA -0.140 4.241 4.527 -0.243 0.000 0.297 141 F C -1.605 174.238 175.800 0.071 0.000 1.024 141 F CA -0.260 57.815 58.000 0.124 0.000 1.008 141 F CB -1.217 37.780 39.000 -0.005 0.000 1.142 141 F HN 0.095 nan 8.300 nan 0.000 0.829 142 P HA -0.106 nan 4.420 nan 0.000 0.218 142 P C 1.720 179.087 177.300 0.111 0.000 1.149 142 P CA 2.021 65.193 63.100 0.120 0.000 0.817 142 P CB 0.121 31.876 31.700 0.091 0.000 0.785 143 G N -0.333 108.556 108.800 0.150 0.000 2.623 143 G HA2 -0.125 3.690 3.960 -0.243 0.000 0.214 143 G HA3 -0.125 3.690 3.960 -0.243 0.000 0.214 143 G C 1.797 176.721 174.900 0.040 0.000 1.138 143 G CA 0.101 45.286 45.100 0.142 0.000 0.794 143 G HN 0.265 nan 8.290 nan 0.000 0.535 144 R N -0.404 120.004 120.500 -0.152 0.000 2.175 144 R HA 0.333 4.527 4.340 -0.243 0.000 0.202 144 R C 1.779 177.853 176.300 -0.377 0.000 1.018 144 R CA 1.200 56.892 56.100 -0.680 0.000 1.029 144 R CB -0.131 29.646 30.300 -0.871 0.000 0.959 144 R HN 0.318 nan 8.270 nan 0.000 0.480 145 G N 1.149 109.871 108.800 -0.129 0.000 2.591 145 G HA2 -0.377 3.437 3.960 -0.243 0.000 0.298 145 G HA3 -0.377 3.437 3.960 -0.243 0.000 0.298 145 G C 0.133 174.972 174.900 -0.102 0.000 1.195 145 G CA 0.392 45.452 45.100 -0.067 0.000 0.989 145 G HN 0.438 nan 8.290 nan 0.000 0.551 146 N N 1.660 120.291 118.700 -0.115 0.000 2.268 146 N HA 0.194 4.788 4.740 -0.243 0.000 0.204 146 N C 0.494 175.876 175.510 -0.213 0.000 1.124 146 N CA 0.871 53.841 53.050 -0.133 0.000 0.838 146 N CB 0.162 38.604 38.487 -0.075 0.000 0.994 146 N HN 0.594 nan 8.380 nan 0.000 0.489 147 T N 1.232 115.602 114.554 -0.307 0.000 2.871 147 T HA -0.039 4.165 4.350 -0.243 0.000 0.296 147 T C 0.442 174.872 174.700 -0.450 0.000 0.998 147 T CA 0.327 62.171 62.100 -0.427 0.000 1.162 147 T CB 0.388 68.931 68.868 -0.541 0.000 0.947 147 T HN 0.285 nan 8.240 nan 0.000 0.536 148 Y N -0.027 120.165 120.300 -0.180 0.000 3.021 148 Y HA -0.276 4.128 4.550 -0.243 0.000 0.469 148 Y C 0.966 176.535 175.900 -0.552 0.000 1.266 148 Y CA 1.250 59.145 58.100 -0.341 0.000 2.486 148 Y CB -1.796 36.347 38.460 -0.529 0.000 0.892 148 Y HN 0.808 nan 8.280 nan 0.000 0.506 149 S N 0.398 115.804 115.700 -0.489 0.000 2.584 149 S HA 0.506 4.830 4.470 -0.243 0.000 0.280 149 S C -0.390 174.056 174.600 -0.256 0.000 1.162 149 S CA -0.143 57.780 58.200 -0.462 0.000 0.951 149 S CB 1.255 63.911 63.200 -0.907 0.000 1.108 149 S HN 0.304 nan 8.310 nan 0.000 0.464 150 D N 2.984 123.325 120.400 -0.097 0.000 2.325 150 D HA 0.113 4.607 4.640 -0.243 0.000 0.225 150 D C 0.158 176.482 176.300 0.039 0.000 1.096 150 D CA -0.327 53.655 54.000 -0.030 0.000 0.844 150 D CB -0.352 40.437 40.800 -0.018 0.000 0.925 150 D HN 0.363 nan 8.370 nan 0.000 0.513 151 F N 2.034 121.920 119.950 -0.106 0.000 2.495 151 F HA 0.251 4.633 4.527 -0.243 0.000 0.365 151 F C 0.316 176.109 175.800 -0.011 0.000 1.090 151 F CA -0.139 57.782 58.000 -0.132 0.000 1.235 151 F CB 0.583 39.437 39.000 -0.243 0.000 1.119 151 F HN -0.332 nan 8.300 nan 0.000 0.562 152 K N 5.577 125.660 120.400 -0.528 0.000 2.259 152 K HA 0.248 4.423 4.320 -0.243 0.000 0.252 152 K C -1.484 174.732 176.600 -0.640 0.000 0.936 152 K CA -0.524 55.584 56.287 -0.297 0.000 0.810 152 K CB 1.490 33.863 32.500 -0.212 0.000 1.143 152 K HN 0.597 nan 8.250 nan 0.000 0.427 153 W N 1.786 122.856 121.300 -0.384 0.000 2.512 153 W HA 0.370 4.884 4.660 -0.243 0.000 0.335 153 W C 0.792 177.093 176.519 -0.364 0.000 1.088 153 W CA -0.115 57.087 57.345 -0.238 0.000 1.236 153 W CB 0.847 30.302 29.460 -0.009 0.000 1.307 153 W HN 0.403 nan 8.180 nan 0.000 0.567 154 H N 1.351 120.514 119.070 0.155 0.000 2.941 154 H HA 0.053 4.463 4.556 -0.243 0.000 0.344 154 H C 1.098 176.329 175.328 -0.163 0.000 1.235 154 H CA -0.824 55.110 56.048 -0.190 0.000 1.149 154 H CB 0.785 30.064 29.762 -0.806 0.000 1.885 154 H HN 0.764 nan 8.280 nan 0.000 0.558 155 W N 1.601 122.973 121.300 0.119 0.000 2.325 155 W HA -0.235 4.279 4.660 -0.243 0.000 0.299 155 W C 0.957 177.644 176.519 0.281 0.000 1.215 155 W CA 1.351 58.858 57.345 0.271 0.000 1.244 155 W CB -1.185 28.246 29.460 -0.047 0.000 1.140 155 W HN 0.622 nan 8.180 nan 0.000 0.523 156 Y N 0.045 119.776 120.300 -0.948 0.000 2.632 156 Y HA 0.152 4.556 4.550 -0.243 0.000 0.301 156 Y C 1.503 177.110 175.900 -0.488 0.000 1.172 156 Y CA 1.091 58.627 58.100 -0.940 0.000 1.328 156 Y CB -1.799 35.822 38.460 -1.399 0.000 1.016 156 Y HN 0.080 nan 8.280 nan 0.000 0.529 157 H N -0.922 117.899 119.070 -0.415 0.000 2.539 157 H HA 0.263 4.673 4.556 -0.243 0.000 0.269 157 H C -0.843 174.219 175.328 -0.443 0.000 0.980 157 H CA -0.329 55.411 56.048 -0.514 0.000 1.152 157 H CB 0.096 29.436 29.762 -0.704 0.000 1.407 157 H HN 0.204 nan 8.280 nan 0.000 0.564 158 F N -0.624 119.496 119.950 0.283 0.000 2.561 158 F HA 0.209 4.590 4.527 -0.243 0.000 0.321 158 F C 0.695 176.626 175.800 0.218 0.000 1.065 158 F CA -1.094 57.067 58.000 0.269 0.000 0.934 158 F CB 1.638 40.852 39.000 0.357 0.000 1.215 158 F HN -0.104 nan 8.300 nan 0.000 0.471 159 D N 0.433 121.004 120.400 0.285 0.000 2.327 159 D HA 0.285 4.779 4.640 -0.243 0.000 0.205 159 D C 0.739 176.848 176.300 -0.320 0.000 0.989 159 D CA 0.798 54.844 54.000 0.078 0.000 0.873 159 D CB 0.794 41.734 40.800 0.232 0.000 0.955 159 D HN 0.678 nan 8.370 nan 0.000 0.515 160 G N -0.794 107.746 108.800 -0.434 0.000 2.441 160 G HA2 0.591 4.406 3.960 -0.243 0.000 0.294 160 G HA3 0.591 4.406 3.960 -0.243 0.000 0.294 160 G C -1.781 172.912 174.900 -0.344 0.000 1.393 160 G CA 0.035 44.689 45.100 -0.743 0.000 0.796 160 G HN 0.215 nan 8.290 nan 0.000 0.494 161 A N -0.938 121.818 122.820 -0.106 0.000 2.568 161 A HA 0.798 4.972 4.320 -0.243 0.000 0.291 161 A C -0.732 177.016 177.584 0.274 0.000 1.159 161 A CA 0.475 52.667 52.037 0.259 0.000 0.679 161 A CB 1.623 20.874 19.000 0.418 0.000 1.285 161 A HN 1.175 nan 8.150 nan 0.000 0.428 162 D N -1.221 119.438 120.400 0.432 0.000 2.513 162 D HA 0.134 4.629 4.640 -0.243 0.000 0.222 162 D C -0.189 176.477 176.300 0.609 0.000 1.210 162 D CA 0.067 54.299 54.000 0.387 0.000 0.825 162 D CB 0.327 41.324 40.800 0.328 0.000 1.037 162 D HN 0.504 nan 8.370 nan 0.000 0.506 163 W N 1.378 122.944 121.300 0.444 0.000 3.274 163 W HA 0.405 4.920 4.660 -0.243 0.000 0.327 163 W C -2.077 174.604 176.519 0.270 0.000 1.172 163 W CA -0.719 56.859 57.345 0.390 0.000 1.217 163 W CB 2.201 31.858 29.460 0.329 0.000 1.376 163 W HN -0.230 nan 8.180 nan 0.000 0.507 164 D N 3.317 123.416 120.400 -0.501 0.000 2.381 164 D HA 0.123 4.617 4.640 -0.243 0.000 0.235 164 D C 0.559 176.416 176.300 -0.738 0.000 1.068 164 D CA -0.008 53.656 54.000 -0.560 0.000 0.832 164 D CB 1.778 42.290 40.800 -0.480 0.000 1.101 164 D HN 0.428 nan 8.370 nan 0.000 0.515 165 E N 2.166 122.160 120.200 -0.344 0.000 2.274 165 E HA -0.070 4.134 4.350 -0.243 0.000 0.194 165 E C 1.361 177.898 176.600 -0.105 0.000 0.996 165 E CA 0.745 57.111 56.400 -0.056 0.000 0.840 165 E CB 0.153 29.881 29.700 0.046 0.000 0.772 165 E HN 0.349 nan 8.360 nan 0.000 0.491 166 S N -0.032 115.557 115.700 -0.186 0.000 2.349 166 S HA -0.097 4.227 4.470 -0.243 0.000 0.216 166 S C 1.740 176.271 174.600 -0.115 0.000 1.033 166 S CA 1.470 59.589 58.200 -0.136 0.000 1.021 166 S CB -0.076 63.035 63.200 -0.148 0.000 0.968 166 S HN 0.280 nan 8.310 nan 0.000 0.426 167 R N 0.452 120.861 120.500 -0.151 0.000 2.297 167 R HA 0.220 4.415 4.340 -0.243 0.000 0.197 167 R C -0.101 176.097 176.300 -0.170 0.000 0.943 167 R CA 0.188 56.213 56.100 -0.124 0.000 1.038 167 R CB 0.041 30.283 30.300 -0.096 0.000 0.957 167 R HN 0.318 nan 8.270 nan 0.000 0.484 168 K N 1.108 121.309 120.400 -0.332 0.000 3.239 168 K HA -0.150 4.025 4.320 -0.243 0.000 0.270 168 K C -0.580 175.694 176.600 -0.542 0.000 1.049 168 K CA 0.715 56.737 56.287 -0.441 0.000 0.769 168 K CB -1.787 30.750 32.500 0.060 0.000 1.305 168 K HN 0.431 nan 8.250 nan 0.000 0.469 169 I N -3.561 116.571 120.570 -0.730 0.000 2.730 169 I HA 0.536 4.560 4.170 -0.243 0.000 0.298 169 I C -0.315 175.699 176.117 -0.172 0.000 1.089 169 I CA -0.890 60.244 61.300 -0.277 0.000 1.041 169 I CB 2.386 40.359 38.000 -0.045 0.000 1.235 169 I HN -0.021 nan 8.210 nan 0.000 0.423 170 S N 4.631 120.432 115.700 0.169 0.000 2.438 170 S HA 0.651 4.975 4.470 -0.243 0.000 0.316 170 S C -0.469 174.174 174.600 0.071 0.000 1.084 170 S CA -0.595 57.798 58.200 0.322 0.000 1.107 170 S CB 0.354 63.808 63.200 0.423 0.000 0.981 170 S HN 0.680 nan 8.310 nan 0.000 0.466 171 R N 3.081 123.508 120.500 -0.122 0.000 2.810 171 R HA 0.482 4.676 4.340 -0.243 0.000 0.266 171 R C -1.061 174.938 176.300 -0.503 0.000 1.061 171 R CA -0.798 55.041 56.100 -0.435 0.000 0.943 171 R CB 0.815 30.581 30.300 -0.889 0.000 1.237 171 R HN 0.599 nan 8.270 nan 0.000 0.459 172 I N 2.259 122.552 120.570 -0.461 0.000 2.291 172 I HA 0.253 4.277 4.170 -0.243 0.000 0.290 172 I C -0.652 175.242 176.117 -0.371 0.000 1.050 172 I CA -0.233 60.825 61.300 -0.403 0.000 1.245 172 I CB 0.220 38.059 38.000 -0.269 0.000 1.405 172 I HN 0.188 nan 8.210 nan 0.000 0.478 173 F N 5.913 125.804 119.950 -0.099 0.000 2.410 173 F HA 0.384 4.765 4.527 -0.243 0.000 0.349 173 F C 0.540 176.318 175.800 -0.037 0.000 1.117 173 F CA -0.654 57.334 58.000 -0.021 0.000 1.104 173 F CB 0.989 40.018 39.000 0.048 0.000 1.122 173 F HN 0.319 nan 8.300 nan 0.000 0.483 174 K N 3.953 124.434 120.400 0.134 0.000 2.213 174 K HA 0.434 4.608 4.320 -0.243 0.000 0.270 174 K C -1.095 175.538 176.600 0.055 0.000 1.002 174 K CA -0.560 55.631 56.287 -0.161 0.000 0.868 174 K CB 0.605 32.892 32.500 -0.355 0.000 1.093 174 K HN 0.290 nan 8.250 nan 0.000 0.454 175 F N 2.618 122.525 119.950 -0.071 0.000 2.418 175 F HA 0.318 4.699 4.527 -0.243 0.000 0.341 175 F C 1.131 176.923 175.800 -0.013 0.000 1.120 175 F CA -0.706 57.296 58.000 0.003 0.000 1.232 175 F CB 0.511 39.624 39.000 0.190 0.000 1.175 175 F HN 0.323 nan 8.300 nan 0.000 0.569 176 R N 0.979 121.569 120.500 0.150 0.000 2.349 176 R HA 0.725 4.920 4.340 -0.243 0.000 0.299 176 R C 0.329 176.749 176.300 0.200 0.000 1.027 176 R CA -0.374 55.779 56.100 0.089 0.000 0.958 176 R CB 1.142 31.437 30.300 -0.007 0.000 1.047 176 R HN 0.907 nan 8.270 nan 0.000 0.468 177 G N 1.015 109.937 108.800 0.203 0.000 2.428 177 G HA2 0.101 3.915 3.960 -0.243 0.000 0.304 177 G HA3 0.101 3.915 3.960 -0.243 0.000 0.304 177 G C -1.413 173.573 174.900 0.144 0.000 1.303 177 G CA -0.678 44.593 45.100 0.284 0.000 0.825 177 G HN 0.277 nan 8.290 nan 0.000 0.484 178 E N 0.586 120.848 120.200 0.104 0.000 2.257 178 E HA 0.413 4.617 4.350 -0.243 0.000 0.278 178 E C 1.151 177.773 176.600 0.037 0.000 1.049 178 E CA 0.731 57.154 56.400 0.039 0.000 0.876 178 E CB 0.814 30.509 29.700 -0.009 0.000 1.035 178 E HN 1.766 nan 8.360 nan 0.000 0.419 179 G N 3.753 112.571 108.800 0.029 0.000 2.258 179 G HA2 -0.302 3.512 3.960 -0.243 0.000 0.274 179 G HA3 -0.302 3.512 3.960 -0.243 0.000 0.274 179 G C 0.231 175.156 174.900 0.042 0.000 1.021 179 G CA 0.287 45.403 45.100 0.027 0.000 0.798 179 G HN 0.299 nan 8.290 nan 0.000 0.507 180 K N 0.182 120.615 120.400 0.054 0.000 2.412 180 K HA 0.620 4.794 4.320 -0.243 0.000 0.281 180 K C 0.426 177.010 176.600 -0.027 0.000 1.027 180 K CA 0.895 57.209 56.287 0.045 0.000 0.989 180 K CB 1.257 33.811 32.500 0.091 0.000 0.935 180 K HN 1.188 nan 8.250 nan 0.000 0.475 181 A N 3.488 126.276 122.820 -0.053 0.000 2.599 181 A HA 0.371 4.545 4.320 -0.243 0.000 0.294 181 A C -1.597 175.976 177.584 -0.019 0.000 1.055 181 A CA -1.004 50.977 52.037 -0.094 0.000 0.683 181 A CB 0.369 19.380 19.000 0.017 0.000 1.278 181 A HN 0.662 nan 8.150 nan 0.000 0.412 182 W N 1.624 123.007 121.300 0.138 0.000 2.209 182 W HA 0.255 4.770 4.660 -0.243 0.000 0.344 182 W C 0.022 176.662 176.519 0.201 0.000 1.285 182 W CA 0.179 57.629 57.345 0.175 0.000 1.267 182 W CB 0.454 30.026 29.460 0.186 0.000 1.167 182 W HN 0.589 nan 8.180 nan 0.000 0.574 183 D N 1.010 121.704 120.400 0.489 0.000 2.357 183 D HA 0.073 4.568 4.640 -0.243 0.000 0.242 183 D C -0.527 176.025 176.300 0.420 0.000 1.153 183 D CA 0.234 54.455 54.000 0.369 0.000 0.918 183 D CB 0.707 41.689 40.800 0.305 0.000 1.181 183 D HN 0.359 nan 8.370 nan 0.000 0.435 184 W N 0.956 122.312 121.300 0.094 0.000 3.256 184 W HA 0.189 4.703 4.660 -0.243 0.000 0.324 184 W C -0.997 175.506 176.519 -0.027 0.000 1.196 184 W CA -0.599 56.751 57.345 0.009 0.000 1.206 184 W CB 1.572 31.058 29.460 0.043 0.000 1.385 184 W HN 0.336 nan 8.180 nan 0.000 0.522 185 E N 3.144 122.890 120.200 -0.757 0.000 2.249 185 E HA 0.458 4.662 4.350 -0.243 0.000 0.280 185 E C -0.599 175.018 176.600 -1.638 0.000 1.016 185 E CA -0.242 55.066 56.400 -1.820 0.000 0.830 185 E CB 1.603 30.387 29.700 -1.526 0.000 1.081 185 E HN 0.326 nan 8.360 nan 0.000 0.395 186 V N 0.360 119.398 119.914 -1.461 0.000 3.156 186 V HA 0.516 4.490 4.120 -0.243 0.000 0.310 186 V C -0.019 175.816 176.094 -0.433 0.000 1.234 186 V CA -1.093 60.692 62.300 -0.859 0.000 1.065 186 V CB 1.180 32.886 31.823 -0.195 0.000 1.088 186 V HN 0.669 nan 8.190 nan 0.000 0.451 187 S N 0.653 116.365 115.700 0.020 0.000 2.558 187 S HA 0.119 4.443 4.470 -0.243 0.000 0.288 187 S C 1.189 175.937 174.600 0.247 0.000 1.318 187 S CA 0.319 58.640 58.200 0.203 0.000 1.056 187 S CB 0.571 63.863 63.200 0.153 0.000 0.853 187 S HN 1.931 nan 8.310 nan 0.000 0.505 188 S N 2.435 118.311 115.700 0.292 0.000 2.605 188 S HA 0.209 4.533 4.470 -0.243 0.000 0.217 188 S C 0.103 174.817 174.600 0.189 0.000 0.958 188 S CA -0.483 57.910 58.200 0.322 0.000 0.919 188 S CB -0.331 63.084 63.200 0.357 0.000 0.780 188 S HN 0.813 nan 8.310 nan 0.000 0.507 189 E N 2.616 122.923 120.200 0.178 0.000 2.413 189 E HA 0.139 4.343 4.350 -0.243 0.000 0.263 189 E C 0.037 176.575 176.600 -0.103 0.000 1.015 189 E CA -0.161 56.277 56.400 0.064 0.000 0.916 189 E CB 0.093 29.866 29.700 0.122 0.000 0.947 189 E HN 0.258 nan 8.360 nan 0.000 0.440 190 N N 1.798 120.405 118.700 -0.154 0.000 2.714 190 N HA -0.272 4.322 4.740 -0.243 0.000 0.250 190 N C 0.770 176.218 175.510 -0.103 0.000 1.117 190 N CA 1.055 53.985 53.050 -0.200 0.000 0.719 190 N CB -1.455 36.780 38.487 -0.420 0.000 1.081 190 N HN 0.929 nan 8.380 nan 0.000 0.557 191 G N 0.230 109.017 108.800 -0.022 0.000 2.990 191 G HA2 -0.380 3.435 3.960 -0.243 0.000 0.225 191 G HA3 -0.380 3.435 3.960 -0.243 0.000 0.225 191 G C -0.112 174.837 174.900 0.081 0.000 1.304 191 G CA 0.707 45.819 45.100 0.020 0.000 0.816 191 G HN 0.806 nan 8.290 nan 0.000 0.528 192 N N -1.081 117.657 118.700 0.063 0.000 2.578 192 N HA 0.321 4.915 4.740 -0.243 0.000 0.282 192 N C -1.317 174.238 175.510 0.075 0.000 1.119 192 N CA -0.501 52.645 53.050 0.160 0.000 0.948 192 N CB 0.904 39.489 38.487 0.164 0.000 1.546 192 N HN 0.116 nan 8.380 nan 0.000 0.525 193 Y N 2.568 122.893 120.300 0.040 0.000 2.811 193 Y HA 0.199 4.603 4.550 -0.243 0.000 0.330 193 Y C 1.324 177.273 175.900 0.082 0.000 1.081 193 Y CA -0.745 57.379 58.100 0.039 0.000 1.408 193 Y CB -0.206 38.308 38.460 0.090 0.000 1.235 193 Y HN 0.634 nan 8.280 nan 0.000 0.529 194 D N -0.247 120.233 120.400 0.134 0.000 2.117 194 D HA -0.223 4.271 4.640 -0.243 0.000 0.197 194 D C 0.177 176.498 176.300 0.034 0.000 0.987 194 D CA 0.993 55.069 54.000 0.128 0.000 0.829 194 D CB -0.213 40.716 40.800 0.216 0.000 0.961 194 D HN 0.258 nan 8.370 nan 0.000 0.460 195 Y N 0.317 120.452 120.300 -0.276 0.000 2.402 195 Y HA 0.298 4.702 4.550 -0.243 0.000 0.333 195 Y C 0.608 176.436 175.900 -0.119 0.000 1.076 195 Y CA -0.225 57.726 58.100 -0.249 0.000 1.299 195 Y CB 0.942 39.061 38.460 -0.569 0.000 1.197 195 Y HN -0.007 nan 8.280 nan 0.000 0.517 196 L N 5.967 126.517 121.223 -1.121 0.000 2.691 196 L HA 0.469 4.664 4.340 -0.243 0.000 0.185 196 L C -0.530 175.856 176.870 -0.805 0.000 1.081 196 L CA 0.773 55.127 54.840 -0.810 0.000 0.865 196 L CB 0.330 41.834 42.059 -0.924 0.000 1.370 196 L HN 0.728 nan 8.230 nan 0.000 0.488 197 M N -4.333 114.686 119.600 -0.969 0.000 2.895 197 M HA 0.377 4.711 4.480 -0.243 0.000 0.271 197 M C -0.669 175.395 176.300 -0.393 0.000 1.174 197 M CA -0.811 54.111 55.300 -0.630 0.000 0.816 197 M CB 1.272 33.423 32.600 -0.748 0.000 1.647 197 M HN 0.101 nan 8.290 nan 0.000 0.506 198 Y N -0.726 119.542 120.300 -0.053 0.000 2.896 198 Y HA -0.162 4.242 4.550 -0.243 0.000 0.464 198 Y C 0.535 176.535 175.900 0.167 0.000 1.198 198 Y CA 0.912 59.043 58.100 0.052 0.000 2.486 198 Y CB -1.865 36.583 38.460 -0.020 0.000 1.234 198 Y HN 1.131 nan 8.280 nan 0.000 0.634 199 A N 1.145 124.135 122.820 0.283 0.000 2.269 199 A HA 0.474 4.648 4.320 -0.243 0.000 0.302 199 A C -0.702 177.010 177.584 0.213 0.000 1.266 199 A CA 0.075 52.148 52.037 0.060 0.000 0.894 199 A CB 0.172 18.832 19.000 -0.568 0.000 1.147 199 A HN 0.459 nan 8.150 nan 0.000 0.537 200 D N 2.590 123.206 120.400 0.360 0.000 2.317 200 D HA 0.342 4.836 4.640 -0.243 0.000 0.252 200 D C 0.042 176.622 176.300 0.467 0.000 1.174 200 D CA 0.156 54.388 54.000 0.387 0.000 0.866 200 D CB 0.845 41.925 40.800 0.466 0.000 1.127 200 D HN 0.261 nan 8.370 nan 0.000 0.467 201 V N 3.916 123.997 119.914 0.278 0.000 2.655 201 V HA 0.013 3.988 4.120 -0.243 0.000 0.300 201 V C 0.530 176.512 176.094 -0.187 0.000 1.044 201 V CA -0.084 62.193 62.300 -0.039 0.000 1.095 201 V CB 1.195 32.766 31.823 -0.420 0.000 0.952 201 V HN 0.588 nan 8.190 nan 0.000 0.485 202 D N 3.484 123.772 120.400 -0.186 0.000 2.422 202 D HA 0.151 4.645 4.640 -0.243 0.000 0.227 202 D C 0.154 176.326 176.300 -0.214 0.000 1.190 202 D CA -0.168 53.789 54.000 -0.072 0.000 0.905 202 D CB 0.313 41.162 40.800 0.081 0.000 1.034 202 D HN 0.483 nan 8.370 nan 0.000 0.507 203 Y N 1.433 121.733 120.300 0.000 0.000 2.477 203 Y HA 0.072 4.477 4.550 -0.243 0.000 0.303 203 Y C 1.380 177.265 175.900 -0.026 0.000 1.202 203 Y CA -0.024 57.984 58.100 -0.152 0.000 1.282 203 Y CB 0.295 38.536 38.460 -0.366 0.000 1.071 203 Y HN 0.382 nan 8.280 nan 0.000 0.510 204 D N -1.832 118.653 120.400 0.141 0.000 2.354 204 D HA -0.082 4.413 4.640 -0.243 0.000 0.209 204 D C 0.504 176.869 176.300 0.109 0.000 1.015 204 D CA 0.519 54.597 54.000 0.130 0.000 0.867 204 D CB 0.017 40.889 40.800 0.120 0.000 0.933 204 D HN 0.263 nan 8.370 nan 0.000 0.520 205 H N 2.389 121.476 119.070 0.028 0.000 2.742 205 H HA 0.077 4.487 4.556 -0.243 0.000 0.302 205 H C -1.547 173.799 175.328 0.029 0.000 1.069 205 H CA -1.521 54.548 56.048 0.034 0.000 1.446 205 H CB 1.958 31.744 29.762 0.041 0.000 1.462 205 H HN -0.119 nan 8.280 nan 0.000 0.499 206 P HA -0.105 nan 4.420 nan 0.000 0.219 206 P C 0.627 178.033 177.300 0.175 0.000 1.150 206 P CA 0.796 63.959 63.100 0.106 0.000 0.814 206 P CB 0.696 32.409 31.700 0.022 0.000 0.787 207 D N -0.314 120.295 120.400 0.349 0.000 2.183 207 D HA -0.072 4.422 4.640 -0.243 0.000 0.203 207 D C 2.133 178.374 176.300 -0.099 0.000 0.969 207 D CA 0.658 54.766 54.000 0.180 0.000 0.842 207 D CB -0.749 40.239 40.800 0.313 0.000 0.957 207 D HN -0.003 nan 8.370 nan 0.000 0.484 208 V N 0.645 120.510 119.914 -0.082 0.000 2.295 208 V HA -0.203 3.771 4.120 -0.243 0.000 0.246 208 V C 2.623 178.648 176.094 -0.115 0.000 1.049 208 V CA 1.026 63.121 62.300 -0.342 0.000 1.024 208 V CB -0.398 31.245 31.823 -0.299 0.000 0.648 208 V HN 0.062 nan 8.190 nan 0.000 0.447 209 V N 0.323 120.267 119.914 0.050 0.000 2.295 209 V HA -0.277 3.697 4.120 -0.243 0.000 0.246 209 V C 2.703 178.933 176.094 0.227 0.000 1.049 209 V CA 2.145 64.562 62.300 0.196 0.000 1.024 209 V CB -1.167 30.793 31.823 0.229 0.000 0.648 209 V HN 0.566 nan 8.190 nan 0.000 0.447 210 A N 0.007 122.892 122.820 0.107 0.000 1.902 210 A HA -0.250 3.925 4.320 -0.243 0.000 0.217 210 A C 2.206 179.810 177.584 0.033 0.000 1.181 210 A CA 2.045 54.130 52.037 0.080 0.000 0.623 210 A CB -0.513 18.515 19.000 0.046 0.000 0.818 210 A HN 0.566 nan 8.150 nan 0.000 0.443 211 E N -0.120 119.998 120.200 -0.136 0.000 2.106 211 E HA -0.109 4.095 4.350 -0.243 0.000 0.192 211 E C 1.905 178.535 176.600 0.050 0.000 0.984 211 E CA 2.024 58.293 56.400 -0.218 0.000 0.806 211 E CB -0.680 28.496 29.700 -0.874 0.000 0.750 211 E HN 0.476 nan 8.360 nan 0.000 0.458 212 T N 0.443 115.089 114.554 0.153 0.000 2.867 212 T HA -0.053 4.151 4.350 -0.243 0.000 0.268 212 T C 1.617 176.709 174.700 0.654 0.000 1.057 212 T CA 1.254 63.608 62.100 0.423 0.000 1.136 212 T CB -0.103 69.048 68.868 0.472 0.000 0.874 212 T HN 0.173 nan 8.240 nan 0.000 0.466 213 K N 1.023 121.722 120.400 0.498 0.000 2.025 213 K HA -0.059 4.115 4.320 -0.243 0.000 0.207 213 K C 2.373 179.083 176.600 0.182 0.000 1.049 213 K CA 1.120 57.594 56.287 0.313 0.000 0.933 213 K CB -0.097 32.515 32.500 0.187 0.000 0.714 213 K HN 0.223 nan 8.250 nan 0.000 0.438 214 K N 0.312 120.831 120.400 0.200 0.000 2.063 214 K HA -0.228 3.947 4.320 -0.243 0.000 0.208 214 K C 1.946 178.708 176.600 0.271 0.000 1.048 214 K CA 1.639 58.039 56.287 0.188 0.000 0.928 214 K CB -0.276 32.323 32.500 0.166 0.000 0.713 214 K HN 0.261 nan 8.250 nan 0.000 0.442 215 W N 1.097 122.503 121.300 0.177 0.000 2.358 215 W HA -0.047 4.467 4.660 -0.243 0.000 0.303 215 W C 1.818 178.486 176.519 0.249 0.000 1.208 215 W CA 2.186 59.589 57.345 0.097 0.000 1.274 215 W CB -0.789 28.555 29.460 -0.192 0.000 1.138 215 W HN 0.184 nan 8.180 nan 0.000 0.515 216 G N 0.969 109.812 108.800 0.071 0.000 2.446 216 G HA2 -0.308 3.506 3.960 -0.243 0.000 0.217 216 G HA3 -0.308 3.506 3.960 -0.243 0.000 0.217 216 G C 1.538 176.304 174.900 -0.224 0.000 1.168 216 G CA 1.585 46.569 45.100 -0.194 0.000 0.771 216 G HN 0.381 nan 8.290 nan 0.000 0.551 217 I N -1.088 119.405 120.570 -0.129 0.000 2.252 217 I HA -0.110 3.914 4.170 -0.243 0.000 0.245 217 I C 2.507 178.610 176.117 -0.023 0.000 1.102 217 I CA 1.148 62.401 61.300 -0.078 0.000 1.385 217 I CB -0.246 37.734 38.000 -0.034 0.000 1.064 217 I HN 0.412 nan 8.210 nan 0.000 0.414 218 W N 1.032 122.247 121.300 -0.141 0.000 2.335 218 W HA -0.337 4.177 4.660 -0.243 0.000 0.311 218 W C 2.604 179.030 176.519 -0.155 0.000 1.213 218 W CA 1.726 59.007 57.345 -0.107 0.000 1.274 218 W CB -0.593 28.871 29.460 0.006 0.000 1.148 218 W HN 0.181 nan 8.180 nan 0.000 0.498 219 Y N 1.182 121.238 120.300 -0.406 0.000 2.145 219 Y HA -0.170 4.235 4.550 -0.243 0.000 0.286 219 Y C 2.372 178.034 175.900 -0.396 0.000 1.145 219 Y CA 2.567 60.329 58.100 -0.564 0.000 1.148 219 Y CB -1.228 36.776 38.460 -0.761 0.000 0.981 219 Y HN 0.015 nan 8.280 nan 0.000 0.507 220 A N 0.334 123.007 122.820 -0.244 0.000 1.933 220 A HA -0.208 3.966 4.320 -0.243 0.000 0.218 220 A C 2.086 179.487 177.584 -0.304 0.000 1.175 220 A CA 1.912 53.781 52.037 -0.281 0.000 0.628 220 A CB -0.681 18.230 19.000 -0.147 0.000 0.814 220 A HN 0.565 nan 8.150 nan 0.000 0.444 221 N N -0.577 117.949 118.700 -0.289 0.000 2.250 221 N HA -0.100 4.495 4.740 -0.243 0.000 0.181 221 N C 1.707 177.005 175.510 -0.354 0.000 1.017 221 N CA 1.458 54.346 53.050 -0.269 0.000 0.866 221 N CB -0.310 38.059 38.487 -0.197 0.000 0.985 221 N HN 0.618 nan 8.380 nan 0.000 0.429 222 E N 0.719 120.576 120.200 -0.572 0.000 2.106 222 E HA 0.031 4.236 4.350 -0.243 0.000 0.192 222 E C 1.353 177.695 176.600 -0.431 0.000 0.984 222 E CA 0.854 56.880 56.400 -0.623 0.000 0.806 222 E CB -0.016 28.984 29.700 -1.167 0.000 0.750 222 E HN 0.295 nan 8.360 nan 0.000 0.458 223 L N -0.411 120.551 121.223 -0.434 0.000 2.693 223 L HA 0.229 4.424 4.340 -0.243 0.000 0.235 223 L C 0.099 176.811 176.870 -0.263 0.000 1.127 223 L CA 0.094 54.724 54.840 -0.350 0.000 0.914 223 L CB 0.225 42.029 42.059 -0.426 0.000 1.193 223 L HN -0.076 nan 8.230 nan 0.000 0.502 224 S N 1.181 116.745 115.700 -0.226 0.000 3.559 224 S HA -0.164 4.160 4.470 -0.243 0.000 0.369 224 S C 0.413 174.962 174.600 -0.084 0.000 0.987 224 S CA 0.299 58.423 58.200 -0.127 0.000 1.187 224 S CB -1.914 61.277 63.200 -0.015 0.000 0.914 224 S HN 0.291 nan 8.310 nan 0.000 0.480 225 L N 1.048 122.141 121.223 -0.217 0.000 2.467 225 L HA 0.183 4.377 4.340 -0.243 0.000 0.270 225 L C 1.354 178.124 176.870 -0.166 0.000 1.205 225 L CA 0.004 54.714 54.840 -0.218 0.000 0.828 225 L CB 0.251 42.076 42.059 -0.390 0.000 1.101 225 L HN 0.222 nan 8.230 nan 0.000 0.479 226 D N 0.907 121.278 120.400 -0.049 0.000 2.407 226 D HA 0.238 4.733 4.640 -0.243 0.000 0.208 226 D C 0.620 176.935 176.300 0.024 0.000 1.083 226 D CA 0.401 54.414 54.000 0.023 0.000 0.844 226 D CB 1.494 42.394 40.800 0.167 0.000 0.967 226 D HN 0.730 nan 8.370 nan 0.000 0.506 227 G N -0.098 108.635 108.800 -0.113 0.000 2.340 227 G HA2 0.437 4.251 3.960 -0.243 0.000 0.299 227 G HA3 0.437 4.251 3.960 -0.243 0.000 0.299 227 G C -1.968 172.638 174.900 -0.491 0.000 1.291 227 G CA -0.807 44.067 45.100 -0.376 0.000 0.841 227 G HN -0.041 nan 8.290 nan 0.000 0.500 228 F N -0.509 119.385 119.950 -0.093 0.000 2.626 228 F HA 0.783 5.164 4.527 -0.243 0.000 0.311 228 F C 0.077 175.839 175.800 -0.062 0.000 1.088 228 F CA -1.002 57.030 58.000 0.053 0.000 0.949 228 F CB 2.431 41.535 39.000 0.173 0.000 1.322 228 F HN 0.413 nan 8.300 nan 0.000 0.461 229 R N 2.673 123.301 120.500 0.213 0.000 2.393 229 R HA 0.574 4.768 4.340 -0.243 0.000 0.315 229 R C -1.542 174.798 176.300 0.067 0.000 0.952 229 R CA -0.342 55.730 56.100 -0.047 0.000 0.842 229 R CB 1.007 31.008 30.300 -0.498 0.000 1.163 229 R HN 0.787 nan 8.270 nan 0.000 0.450 230 I N 3.764 124.351 120.570 0.028 0.000 2.304 230 I HA 0.091 4.115 4.170 -0.243 0.000 0.291 230 I C 0.264 176.418 176.117 0.060 0.000 1.018 230 I CA -0.564 60.748 61.300 0.020 0.000 1.260 230 I CB 1.288 39.267 38.000 -0.035 0.000 1.390 230 I HN 0.515 nan 8.210 nan 0.000 0.475 231 D N 5.425 125.892 120.400 0.112 0.000 2.345 231 D HA 0.391 4.885 4.640 -0.243 0.000 0.247 231 D C 0.737 177.089 176.300 0.086 0.000 1.108 231 D CA 0.303 54.397 54.000 0.157 0.000 0.894 231 D CB 0.996 41.970 40.800 0.290 0.000 1.203 231 D HN 0.758 nan 8.370 nan 0.000 0.430 232 A N 2.646 125.511 122.820 0.075 0.000 2.745 232 A HA -0.167 4.007 4.320 -0.243 0.000 0.296 232 A C 1.652 179.237 177.584 0.001 0.000 1.500 232 A CA 1.303 53.392 52.037 0.087 0.000 0.766 232 A CB -2.126 16.975 19.000 0.167 0.000 1.030 232 A HN 0.850 nan 8.150 nan 0.000 0.489 233 A N 0.380 123.135 122.820 -0.108 0.000 2.024 233 A HA -0.103 4.071 4.320 -0.243 0.000 0.220 233 A C 1.911 179.356 177.584 -0.233 0.000 1.164 233 A CA 1.956 53.902 52.037 -0.152 0.000 0.643 233 A CB -0.435 18.394 19.000 -0.285 0.000 0.806 233 A HN 1.313 nan 8.150 nan 0.000 0.451 234 K N -1.299 118.728 120.400 -0.623 0.000 2.439 234 K HA -0.088 4.087 4.320 -0.243 0.000 0.197 234 K C 0.692 176.990 176.600 -0.503 0.000 1.041 234 K CA 1.231 57.047 56.287 -0.785 0.000 0.970 234 K CB -0.275 31.348 32.500 -1.462 0.000 0.773 234 K HN 0.603 nan 8.250 nan 0.000 0.479 235 H N 0.347 119.340 119.070 -0.129 0.000 2.549 235 H HA 0.328 4.738 4.556 -0.243 0.000 0.279 235 H C -0.100 175.259 175.328 0.051 0.000 1.018 235 H CA -0.044 55.954 56.048 -0.083 0.000 1.175 235 H CB 0.241 29.900 29.762 -0.172 0.000 1.485 235 H HN 0.137 nan 8.280 nan 0.000 0.543 236 I N 1.240 121.922 120.570 0.187 0.000 2.498 236 I HA 0.115 4.140 4.170 -0.243 0.000 0.290 236 I C 0.348 176.611 176.117 0.243 0.000 1.032 236 I CA -1.000 60.433 61.300 0.222 0.000 1.073 236 I CB 2.756 40.857 38.000 0.168 0.000 1.251 236 I HN -0.186 nan 8.210 nan 0.000 0.426 237 K N 4.693 125.204 120.400 0.185 0.000 2.438 237 K HA -0.089 4.085 4.320 -0.243 0.000 0.270 237 K C 0.313 177.058 176.600 0.241 0.000 1.095 237 K CA 0.409 56.763 56.287 0.111 0.000 1.174 237 K CB 0.293 32.901 32.500 0.181 0.000 0.830 237 K HN 0.424 nan 8.250 nan 0.000 0.487 238 F N 1.890 121.858 119.950 0.030 0.000 2.134 238 F HA -0.200 4.181 4.527 -0.243 0.000 0.299 238 F C 2.591 178.359 175.800 -0.053 0.000 1.097 238 F CA 1.491 59.489 58.000 -0.003 0.000 1.264 238 F CB -1.281 37.671 39.000 -0.080 0.000 1.001 238 F HN 0.687 nan 8.300 nan 0.000 0.479 239 S N -0.211 115.587 115.700 0.163 0.000 2.423 239 S HA -0.205 4.119 4.470 -0.243 0.000 0.231 239 S C 1.953 176.622 174.600 0.115 0.000 1.014 239 S CA 0.627 58.883 58.200 0.093 0.000 0.965 239 S CB -1.399 61.851 63.200 0.084 0.000 0.785 239 S HN 0.316 nan 8.310 nan 0.000 0.495 240 F N 2.558 122.527 119.950 0.032 0.000 2.163 240 F HA 0.192 4.574 4.527 -0.243 0.000 0.297 240 F C 1.798 177.602 175.800 0.006 0.000 1.094 240 F CA 0.920 58.921 58.000 0.002 0.000 1.290 240 F CB -0.415 38.528 39.000 -0.095 0.000 1.017 240 F HN 0.129 nan 8.300 nan 0.000 0.483 241 L N 0.250 121.362 121.223 -0.185 0.000 2.083 241 L HA -0.188 4.006 4.340 -0.243 0.000 0.209 241 L C 2.767 179.539 176.870 -0.163 0.000 1.083 241 L CA 1.548 56.233 54.840 -0.258 0.000 0.752 241 L CB -0.773 41.271 42.059 -0.025 0.000 0.899 241 L HN 0.145 nan 8.230 nan 0.000 0.433 242 R N 0.391 120.812 120.500 -0.131 0.000 2.073 242 R HA -0.190 4.005 4.340 -0.243 0.000 0.234 242 R C 1.748 177.987 176.300 -0.101 0.000 1.134 242 R CA 2.095 58.121 56.100 -0.124 0.000 0.952 242 R CB -0.146 30.082 30.300 -0.120 0.000 0.850 242 R HN 0.317 nan 8.270 nan 0.000 0.433 243 D N -0.731 119.607 120.400 -0.104 0.000 2.183 243 D HA -0.160 4.334 4.640 -0.243 0.000 0.203 243 D C 1.385 177.617 176.300 -0.114 0.000 0.969 243 D CA 0.855 54.807 54.000 -0.080 0.000 0.842 243 D CB -0.421 40.370 40.800 -0.015 0.000 0.957 243 D HN 0.384 nan 8.370 nan 0.000 0.484 244 W N 1.493 122.517 121.300 -0.460 0.000 2.355 244 W HA -0.192 4.322 4.660 -0.243 0.000 0.309 244 W C 1.997 178.358 176.519 -0.263 0.000 1.206 244 W CA 1.137 58.207 57.345 -0.458 0.000 1.284 244 W CB -0.285 28.675 29.460 -0.833 0.000 1.145 244 W HN -0.250 nan 8.180 nan 0.000 0.502 245 V N 0.935 120.837 119.914 -0.019 0.000 2.343 245 V HA -0.377 3.597 4.120 -0.243 0.000 0.247 245 V C 2.428 178.408 176.094 -0.191 0.000 1.051 245 V CA 2.476 64.708 62.300 -0.114 0.000 1.036 245 V CB -1.176 30.658 31.823 0.019 0.000 0.654 245 V HN 0.390 nan 8.190 nan 0.000 0.451 246 Q N -0.122 119.593 119.800 -0.141 0.000 2.124 246 Q HA -0.206 3.988 4.340 -0.243 0.000 0.202 246 Q C 2.220 178.134 176.000 -0.144 0.000 0.977 246 Q CA 1.919 57.650 55.803 -0.120 0.000 0.850 246 Q CB -0.262 28.425 28.738 -0.084 0.000 0.901 246 Q HN 0.632 nan 8.270 nan 0.000 0.429 247 A N -0.053 122.657 122.820 -0.184 0.000 1.933 247 A HA -0.117 4.058 4.320 -0.243 0.000 0.218 247 A C 2.162 179.607 177.584 -0.231 0.000 1.175 247 A CA 1.478 53.407 52.037 -0.180 0.000 0.628 247 A CB -0.565 18.331 19.000 -0.174 0.000 0.814 247 A HN 0.307 nan 8.150 nan 0.000 0.444 248 V N -0.166 119.532 119.914 -0.360 0.000 2.427 248 V HA -0.232 3.742 4.120 -0.243 0.000 0.248 248 V C 2.577 178.564 176.094 -0.178 0.000 1.051 248 V CA 2.077 64.193 62.300 -0.307 0.000 1.048 248 V CB -0.835 30.756 31.823 -0.387 0.000 0.666 248 V HN 0.507 nan 8.190 nan 0.000 0.456 249 R N -0.540 119.867 120.500 -0.156 0.000 2.081 249 R HA -0.169 4.026 4.340 -0.243 0.000 0.235 249 R C 2.529 178.772 176.300 -0.094 0.000 1.131 249 R CA 1.367 57.401 56.100 -0.110 0.000 0.960 249 R CB -0.358 29.887 30.300 -0.092 0.000 0.856 249 R HN 0.434 nan 8.270 nan 0.000 0.436 250 Q N 0.192 119.936 119.800 -0.094 0.000 2.050 250 Q HA -0.111 4.084 4.340 -0.243 0.000 0.202 250 Q C 2.081 178.041 176.000 -0.067 0.000 0.980 250 Q CA 2.060 57.820 55.803 -0.072 0.000 0.840 250 Q CB -0.218 28.479 28.738 -0.067 0.000 0.898 250 Q HN 0.354 nan 8.270 nan 0.000 0.424 251 A N 0.024 122.796 122.820 -0.079 0.000 1.929 251 A HA -0.117 4.058 4.320 -0.243 0.000 0.216 251 A C 2.132 179.675 177.584 -0.069 0.000 1.176 251 A CA 2.065 54.062 52.037 -0.067 0.000 0.628 251 A CB -0.539 18.420 19.000 -0.069 0.000 0.816 251 A HN 0.548 nan 8.150 nan 0.000 0.444 252 T N -4.984 109.519 114.554 -0.085 0.000 3.051 252 T HA 0.384 4.589 4.350 -0.243 0.000 0.255 252 T C 1.520 176.174 174.700 -0.077 0.000 1.085 252 T CA 1.152 63.200 62.100 -0.086 0.000 1.109 252 T CB 0.035 68.837 68.868 -0.110 0.000 0.921 252 T HN 1.647 nan 8.240 nan 0.000 0.488 253 G N 1.440 110.196 108.800 -0.072 0.000 2.162 253 G HA2 -0.257 3.557 3.960 -0.243 0.000 0.260 253 G HA3 -0.257 3.557 3.960 -0.243 0.000 0.260 253 G C -0.045 174.814 174.900 -0.067 0.000 0.976 253 G CA 0.425 45.487 45.100 -0.063 0.000 0.655 253 G HN 0.690 nan 8.290 nan 0.000 0.533 254 K N -0.224 120.128 120.400 -0.080 0.000 2.106 254 K HA 0.525 4.699 4.320 -0.243 0.000 0.246 254 K C 1.207 177.766 176.600 -0.069 0.000 0.987 254 K CA -0.162 56.077 56.287 -0.079 0.000 0.904 254 K CB 1.434 33.873 32.500 -0.101 0.000 1.071 254 K HN 0.145 nan 8.250 nan 0.000 0.453 255 E N 1.865 122.036 120.200 -0.048 0.000 2.077 255 E HA -0.179 4.025 4.350 -0.243 0.000 0.193 255 E C -0.273 176.302 176.600 -0.041 0.000 0.989 255 E CA 0.945 57.329 56.400 -0.026 0.000 0.800 255 E CB 0.143 29.849 29.700 0.010 0.000 0.746 255 E HN 0.478 nan 8.360 nan 0.000 0.452 256 M N 0.436 119.996 119.600 -0.066 0.000 2.852 256 M HA -0.237 4.097 4.480 -0.243 0.000 0.176 256 M C -0.395 175.843 176.300 -0.102 0.000 1.160 256 M CA 0.451 55.668 55.300 -0.139 0.000 0.702 256 M CB -2.630 29.853 32.600 -0.195 0.000 1.193 256 M HN 0.229 nan 8.290 nan 0.000 0.775 257 F N 1.511 121.352 119.950 -0.181 0.000 2.629 257 F HA 0.229 4.610 4.527 -0.243 0.000 0.377 257 F C 0.524 176.147 175.800 -0.295 0.000 1.101 257 F CA 1.113 58.988 58.000 -0.208 0.000 1.301 257 F CB 0.613 39.488 39.000 -0.209 0.000 1.062 257 F HN 0.372 nan 8.300 nan 0.000 0.583 258 T N 6.376 120.255 114.554 -1.125 0.000 2.921 258 T HA 0.489 4.693 4.350 -0.243 0.000 0.297 258 T C -1.281 172.895 174.700 -0.873 0.000 1.013 258 T CA -0.610 61.087 62.100 -0.672 0.000 0.990 258 T CB 1.605 70.362 68.868 -0.187 0.000 1.023 258 T HN 0.599 nan 8.240 nan 0.000 0.447 259 V N 2.527 122.107 119.914 -0.558 0.000 2.540 259 V HA 0.890 4.864 4.120 -0.243 0.000 0.302 259 V C -0.699 175.204 176.094 -0.319 0.000 1.035 259 V CA -0.642 61.365 62.300 -0.489 0.000 0.873 259 V CB 1.262 32.752 31.823 -0.554 0.000 0.992 259 V HN 1.116 nan 8.190 nan 0.000 0.428 260 A N 4.393 127.076 122.820 -0.228 0.000 2.305 260 A HA 0.667 4.842 4.320 -0.243 0.000 0.322 260 A C -0.148 177.444 177.584 0.014 0.000 1.187 260 A CA -0.608 51.375 52.037 -0.090 0.000 0.825 260 A CB 0.932 19.892 19.000 -0.066 0.000 1.164 260 A HN 0.950 nan 8.150 nan 0.000 0.498 261 E N 1.577 121.869 120.200 0.153 0.000 1.941 261 E HA 0.212 4.416 4.350 -0.243 0.000 0.275 261 E C -1.619 175.036 176.600 0.091 0.000 1.113 261 E CA -0.033 56.535 56.400 0.279 0.000 0.878 261 E CB 0.133 29.959 29.700 0.208 0.000 1.070 261 E HN 0.526 nan 8.360 nan 0.000 0.399 262 Y N 5.835 126.092 120.300 -0.072 0.000 2.593 262 Y HA 0.159 4.563 4.550 -0.243 0.000 0.331 262 Y C -1.177 174.701 175.900 -0.036 0.000 0.986 262 Y CA -1.057 56.916 58.100 -0.211 0.000 1.262 262 Y CB 0.472 38.643 38.460 -0.481 0.000 1.098 262 Y HN 0.576 nan 8.280 nan 0.000 0.506 263 W N 8.969 130.181 121.300 -0.147 0.000 2.422 263 W HA 0.397 4.912 4.660 -0.243 0.000 0.349 263 W C -1.236 175.315 176.519 0.053 0.000 1.062 263 W CA -0.085 57.254 57.345 -0.009 0.000 1.497 263 W CB 0.480 29.905 29.460 -0.058 0.000 1.407 263 W HN 0.631 nan 8.180 nan 0.000 0.393 264 Q N 4.206 123.939 119.800 -0.112 0.000 2.378 264 Q HA 0.036 4.230 4.340 -0.243 0.000 0.262 264 Q C -0.887 175.045 176.000 -0.113 0.000 0.978 264 Q CA -0.494 55.296 55.803 -0.022 0.000 0.918 264 Q CB 1.336 30.186 28.738 0.187 0.000 1.415 264 Q HN 0.303 nan 8.270 nan 0.000 0.409 265 N N 3.258 121.879 118.700 -0.133 0.000 3.245 265 N HA 0.142 4.736 4.740 -0.243 0.000 0.296 265 N C -1.602 173.858 175.510 -0.082 0.000 1.254 265 N CA 0.215 53.180 53.050 -0.141 0.000 1.190 265 N CB 0.047 38.304 38.487 -0.384 0.000 1.460 265 N HN 0.495 nan 8.380 nan 0.000 0.538 266 N N 0.777 119.454 118.700 -0.038 0.000 2.752 266 N HA 0.151 4.745 4.740 -0.243 0.000 0.268 266 N C 0.153 175.651 175.510 -0.020 0.000 1.190 266 N CA -0.203 52.835 53.050 -0.019 0.000 0.897 266 N CB 1.130 39.618 38.487 0.002 0.000 1.515 266 N HN 0.170 nan 8.380 nan 0.000 0.567 267 A N 2.575 125.388 122.820 -0.012 0.000 1.908 267 A HA -0.050 4.124 4.320 -0.243 0.000 0.218 267 A C 1.908 179.485 177.584 -0.011 0.000 1.181 267 A CA 2.338 54.372 52.037 -0.004 0.000 0.627 267 A CB -0.860 18.148 19.000 0.014 0.000 0.818 267 A HN 0.678 nan 8.150 nan 0.000 0.445 268 G N -0.623 108.175 108.800 -0.004 0.000 2.418 268 G HA2 -0.237 3.578 3.960 -0.243 0.000 0.217 268 G HA3 -0.237 3.578 3.960 -0.243 0.000 0.217 268 G C 1.655 176.535 174.900 -0.034 0.000 1.158 268 G CA 1.338 46.438 45.100 -0.000 0.000 0.771 268 G HN 0.530 nan 8.290 nan 0.000 0.545 269 K N -0.338 120.033 120.400 -0.047 0.000 2.155 269 K HA 0.211 4.386 4.320 -0.243 0.000 0.203 269 K C 2.353 178.759 176.600 -0.323 0.000 1.052 269 K CA 0.153 56.384 56.287 -0.093 0.000 0.948 269 K CB -0.157 32.352 32.500 0.014 0.000 0.728 269 K HN 0.132 nan 8.250 nan 0.000 0.448 270 L N 0.841 121.884 121.223 -0.300 0.000 2.093 270 L HA -0.126 4.068 4.340 -0.243 0.000 0.208 270 L C 2.231 178.921 176.870 -0.300 0.000 1.085 270 L CA 1.691 56.289 54.840 -0.403 0.000 0.755 270 L CB -0.686 41.244 42.059 -0.214 0.000 0.904 270 L HN 0.372 nan 8.230 nan 0.000 0.435 271 E N 0.258 120.353 120.200 -0.174 0.000 2.106 271 E HA -0.264 3.940 4.350 -0.243 0.000 0.192 271 E C 1.884 178.351 176.600 -0.222 0.000 0.984 271 E CA 1.280 57.584 56.400 -0.161 0.000 0.806 271 E CB 0.102 29.812 29.700 0.018 0.000 0.750 271 E HN 0.405 nan 8.360 nan 0.000 0.458 272 N N -0.411 118.185 118.700 -0.173 0.000 2.104 272 N HA -0.254 4.341 4.740 -0.243 0.000 0.190 272 N C 1.734 177.091 175.510 -0.254 0.000 1.024 272 N CA 1.551 54.516 53.050 -0.142 0.000 0.853 272 N CB -0.389 38.074 38.487 -0.040 0.000 1.008 272 N HN 0.278 nan 8.380 nan 0.000 0.424 273 Y N 0.721 120.693 120.300 -0.546 0.000 2.181 273 Y HA -0.086 4.318 4.550 -0.243 0.000 0.288 273 Y C 1.916 177.449 175.900 -0.612 0.000 1.146 273 Y CA 1.522 59.181 58.100 -0.735 0.000 1.164 273 Y CB -0.284 37.581 38.460 -0.992 0.000 0.982 273 Y HN 0.111 nan 8.280 nan 0.000 0.515 274 L N 0.101 120.967 121.223 -0.595 0.000 2.012 274 L HA -0.291 3.903 4.340 -0.243 0.000 0.210 274 L C 2.499 178.706 176.870 -1.105 0.000 1.073 274 L CA 1.647 55.938 54.840 -0.914 0.000 0.748 274 L CB -0.799 40.618 42.059 -1.071 0.000 0.891 274 L HN 0.306 nan 8.230 nan 0.000 0.431 275 N N 0.229 118.455 118.700 -0.791 0.000 2.084 275 N HA -0.173 4.421 4.740 -0.243 0.000 0.190 275 N C 1.706 177.027 175.510 -0.314 0.000 1.030 275 N CA 1.226 54.011 53.050 -0.442 0.000 0.849 275 N CB 0.066 38.458 38.487 -0.159 0.000 1.012 275 N HN 0.187 nan 8.380 nan 0.000 0.423 276 K N 0.062 120.266 120.400 -0.326 0.000 2.362 276 K HA -0.006 4.168 4.320 -0.243 0.000 0.200 276 K C 1.236 177.648 176.600 -0.314 0.000 1.046 276 K CA 0.865 57.017 56.287 -0.225 0.000 0.952 276 K CB -0.392 32.062 32.500 -0.077 0.000 0.753 276 K HN 0.413 nan 8.250 nan 0.000 0.466 277 T N -2.209 112.037 114.554 -0.513 0.000 3.176 277 T HA 0.165 4.369 4.350 -0.243 0.000 0.263 277 T C 0.327 174.849 174.700 -0.296 0.000 1.021 277 T CA -0.243 61.587 62.100 -0.450 0.000 0.905 277 T CB -0.022 68.438 68.868 -0.681 0.000 1.057 277 T HN -0.009 nan 8.240 nan 0.000 0.558 278 S N 0.833 116.397 115.700 -0.227 0.000 3.587 278 S HA -0.222 4.102 4.470 -0.243 0.000 0.337 278 S C 0.448 175.080 174.600 0.053 0.000 1.119 278 S CA 0.590 58.762 58.200 -0.047 0.000 0.976 278 S CB -2.512 60.675 63.200 -0.022 0.000 0.922 278 S HN 0.766 nan 8.310 nan 0.000 0.503 279 F N -0.913 118.930 119.950 -0.178 0.000 3.084 279 F HA -0.268 4.113 4.527 -0.243 0.000 0.286 279 F C 1.090 176.809 175.800 -0.135 0.000 0.855 279 F CA 0.893 58.799 58.000 -0.157 0.000 1.091 279 F CB -2.027 36.900 39.000 -0.120 0.000 1.177 279 F HN 0.668 nan 8.300 nan 0.000 0.542 280 N N 1.064 119.722 118.700 -0.070 0.000 2.336 280 N HA 0.024 4.618 4.740 -0.243 0.000 0.189 280 N C 0.121 175.554 175.510 -0.128 0.000 1.113 280 N CA 0.949 53.953 53.050 -0.077 0.000 0.858 280 N CB 0.217 38.655 38.487 -0.082 0.000 0.970 280 N HN 0.703 nan 8.380 nan 0.000 0.471 281 Q N -2.387 117.316 119.800 -0.162 0.000 2.522 281 Q HA 0.510 4.704 4.340 -0.243 0.000 0.285 281 Q C -1.440 174.441 176.000 -0.199 0.000 0.982 281 Q CA -0.936 54.731 55.803 -0.227 0.000 0.805 281 Q CB 0.803 29.426 28.738 -0.191 0.000 1.457 281 Q HN -0.100 nan 8.270 nan 0.000 0.394 282 S N 0.221 115.761 115.700 -0.267 0.000 2.707 282 S HA 0.748 5.072 4.470 -0.243 0.000 0.276 282 S C -0.143 174.358 174.600 -0.166 0.000 1.179 282 S CA -0.357 57.757 58.200 -0.144 0.000 0.992 282 S CB 1.406 64.580 63.200 -0.043 0.000 1.030 282 S HN 0.601 nan 8.310 nan 0.000 0.554 283 V N -0.933 118.904 119.914 -0.128 0.000 3.001 283 V HA 0.692 4.666 4.120 -0.243 0.000 0.314 283 V C -1.114 174.902 176.094 -0.130 0.000 1.099 283 V CA -1.125 61.094 62.300 -0.135 0.000 0.989 283 V CB 0.872 32.654 31.823 -0.067 0.000 1.040 283 V HN 0.639 nan 8.190 nan 0.000 0.434 284 F N 1.104 121.071 119.950 0.029 0.000 2.443 284 F HA 0.352 4.733 4.527 -0.243 0.000 0.353 284 F C 0.992 176.887 175.800 0.158 0.000 1.101 284 F CA 0.100 58.158 58.000 0.097 0.000 1.226 284 F CB 0.520 39.512 39.000 -0.014 0.000 1.140 284 F HN 0.643 nan 8.300 nan 0.000 0.557 285 D N 3.459 124.122 120.400 0.439 0.000 2.517 285 D HA 0.109 4.603 4.640 -0.243 0.000 0.220 285 D C 1.073 177.501 176.300 0.213 0.000 1.158 285 D CA 0.175 54.324 54.000 0.248 0.000 0.992 285 D CB 0.478 41.385 40.800 0.177 0.000 1.058 285 D HN 0.294 nan 8.370 nan 0.000 0.516 286 V N 4.629 124.629 119.914 0.144 0.000 2.295 286 V HA -0.163 3.811 4.120 -0.243 0.000 0.246 286 V C -0.673 175.438 176.094 0.029 0.000 1.049 286 V CA 1.431 63.706 62.300 -0.041 0.000 1.024 286 V CB -1.134 30.455 31.823 -0.390 0.000 0.648 286 V HN 0.441 nan 8.190 nan 0.000 0.447 287 P HA -0.160 nan 4.420 nan 0.000 0.216 287 P C 1.922 179.244 177.300 0.037 0.000 1.150 287 P CA 1.201 64.355 63.100 0.090 0.000 0.837 287 P CB -0.078 31.645 31.700 0.037 0.000 0.786 288 L N -0.970 120.238 121.223 -0.024 0.000 2.083 288 L HA -0.173 4.022 4.340 -0.243 0.000 0.209 288 L C 2.444 179.174 176.870 -0.233 0.000 1.083 288 L CA 1.936 56.718 54.840 -0.095 0.000 0.752 288 L CB -1.457 40.573 42.059 -0.049 0.000 0.899 288 L HN 0.014 nan 8.230 nan 0.000 0.433 289 H N -1.204 117.592 119.070 -0.457 0.000 2.319 289 H HA -0.238 4.172 4.556 -0.243 0.000 0.299 289 H C 1.824 176.840 175.328 -0.520 0.000 1.092 289 H CA 2.498 58.132 56.048 -0.689 0.000 1.302 289 H CB -0.453 28.687 29.762 -1.035 0.000 1.373 289 H HN 0.368 nan 8.280 nan 0.000 0.497 290 F N 0.404 120.146 119.950 -0.347 0.000 2.186 290 F HA -0.116 4.265 4.527 -0.243 0.000 0.299 290 F C 2.231 177.853 175.800 -0.297 0.000 1.090 290 F CA 1.114 58.929 58.000 -0.309 0.000 1.307 290 F CB -0.386 38.540 39.000 -0.123 0.000 1.019 290 F HN 0.257 nan 8.300 nan 0.000 0.489 291 N N 0.355 118.996 118.700 -0.098 0.000 2.142 291 N HA -0.116 4.478 4.740 -0.243 0.000 0.186 291 N C 2.000 177.270 175.510 -0.400 0.000 1.023 291 N CA 1.095 54.054 53.050 -0.152 0.000 0.852 291 N CB -0.698 37.742 38.487 -0.077 0.000 0.998 291 N HN 0.243 nan 8.380 nan 0.000 0.424 292 L N 0.687 121.660 121.223 -0.417 0.000 2.083 292 L HA -0.122 4.072 4.340 -0.243 0.000 0.209 292 L C 2.543 179.074 176.870 -0.564 0.000 1.083 292 L CA 1.029 55.606 54.840 -0.439 0.000 0.752 292 L CB -0.370 41.501 42.059 -0.313 0.000 0.899 292 L HN 0.209 nan 8.230 nan 0.000 0.433 293 Q N 0.233 119.704 119.800 -0.549 0.000 2.079 293 Q HA -0.190 4.004 4.340 -0.243 0.000 0.200 293 Q C 2.291 178.061 176.000 -0.383 0.000 0.974 293 Q CA 1.799 57.323 55.803 -0.465 0.000 0.840 293 Q CB -0.012 28.428 28.738 -0.497 0.000 0.898 293 Q HN 0.517 nan 8.270 nan 0.000 0.430 294 A N 0.784 123.395 122.820 -0.350 0.000 1.877 294 A HA -0.117 4.057 4.320 -0.243 0.000 0.216 294 A C 2.312 179.616 177.584 -0.467 0.000 1.186 294 A CA 2.030 53.911 52.037 -0.260 0.000 0.620 294 A CB -0.880 18.061 19.000 -0.099 0.000 0.822 294 A HN 0.468 nan 8.150 nan 0.000 0.443 295 A N 0.196 122.433 122.820 -0.972 0.000 1.933 295 A HA -0.105 4.069 4.320 -0.243 0.000 0.218 295 A C 2.477 179.530 177.584 -0.884 0.000 1.175 295 A CA 2.352 53.716 52.037 -1.121 0.000 0.628 295 A CB -0.947 17.233 19.000 -1.366 0.000 0.814 295 A HN 1.093 nan 8.150 nan 0.000 0.444 296 S N -0.004 115.057 115.700 -1.065 0.000 2.481 296 S HA -0.069 4.256 4.470 -0.243 0.000 0.231 296 S C 1.612 176.181 174.600 -0.051 0.000 0.996 296 S CA 1.469 59.206 58.200 -0.772 0.000 0.942 296 S CB -0.488 62.312 63.200 -0.668 0.000 0.768 296 S HN 0.873 nan 8.310 nan 0.000 0.520 297 S N -0.382 115.267 115.700 -0.086 0.000 2.539 297 S HA 0.305 4.629 4.470 -0.243 0.000 0.221 297 S C 1.124 175.765 174.600 0.068 0.000 0.987 297 S CA -0.555 57.673 58.200 0.046 0.000 0.929 297 S CB -0.162 63.041 63.200 0.005 0.000 0.832 297 S HN 0.547 nan 8.310 nan 0.000 0.492 298 Q N 1.120 120.963 119.800 0.072 0.000 2.222 298 Q HA 0.335 4.529 4.340 -0.243 0.000 0.206 298 Q C 0.876 176.932 176.000 0.094 0.000 0.877 298 Q CA 0.028 55.884 55.803 0.089 0.000 0.958 298 Q CB 0.231 29.043 28.738 0.122 0.000 1.075 298 Q HN 0.711 nan 8.270 nan 0.000 0.483 299 G N 0.573 109.430 108.800 0.095 0.000 2.321 299 G HA2 -0.289 3.525 3.960 -0.243 0.000 0.287 299 G HA3 -0.289 3.525 3.960 -0.243 0.000 0.287 299 G C 0.753 175.669 174.900 0.027 0.000 1.018 299 G CA 0.500 45.601 45.100 0.001 0.000 0.855 299 G HN 0.679 nan 8.290 nan 0.000 0.507 300 G N -2.339 106.542 108.800 0.135 0.000 2.213 300 G HA2 0.080 3.894 3.960 -0.243 0.000 0.226 300 G HA3 0.080 3.894 3.960 -0.243 0.000 0.226 300 G C 1.640 176.652 174.900 0.187 0.000 0.992 300 G CA 1.042 46.246 45.100 0.174 0.000 0.632 300 G HN 1.855 nan 8.290 nan 0.000 0.511 301 G N -0.453 108.437 108.800 0.149 0.000 2.650 301 G HA2 0.287 4.101 3.960 -0.243 0.000 0.214 301 G HA3 0.287 4.101 3.960 -0.243 0.000 0.214 301 G C 0.661 175.649 174.900 0.146 0.000 1.136 301 G CA 0.792 45.965 45.100 0.122 0.000 0.789 301 G HN 0.711 nan 8.290 nan 0.000 0.536 302 Y N 1.326 121.664 120.300 0.063 0.000 2.397 302 Y HA 0.284 4.688 4.550 -0.244 0.000 0.335 302 Y C -0.138 175.815 175.900 0.088 0.000 1.213 302 Y CA -0.993 57.135 58.100 0.046 0.000 1.391 302 Y CB 0.943 39.410 38.460 0.012 0.000 1.293 302 Y HN -0.027 nan 8.280 nan 0.000 0.557 303 D N 6.181 126.360 120.400 -0.368 0.000 2.411 303 D HA 0.065 4.559 4.640 -0.243 0.000 0.225 303 D C 0.675 176.954 176.300 -0.035 0.000 1.156 303 D CA -0.141 53.782 54.000 -0.129 0.000 0.874 303 D CB 0.569 41.264 40.800 -0.176 0.000 1.034 303 D HN 0.646 nan 8.370 nan 0.000 0.502 304 M N 2.823 122.600 119.600 0.295 0.000 2.539 304 M HA -0.097 4.237 4.480 -0.243 0.000 0.261 304 M C 1.521 178.075 176.300 0.424 0.000 1.069 304 M CA 0.827 56.397 55.300 0.450 0.000 1.081 304 M CB -0.361 32.494 32.600 0.425 0.000 1.412 304 M HN 0.378 nan 8.290 nan 0.000 0.482 305 R N 0.225 120.904 120.500 0.299 0.000 2.235 305 R HA -0.057 4.137 4.340 -0.243 0.000 0.213 305 R C 1.397 177.791 176.300 0.155 0.000 1.059 305 R CA 0.727 57.016 56.100 0.316 0.000 0.997 305 R CB 0.002 30.431 30.300 0.214 0.000 0.884 305 R HN 0.377 nan 8.270 nan 0.000 0.462 306 K N 0.446 120.895 120.400 0.082 0.000 2.410 306 K HA 0.129 4.303 4.320 -0.243 0.000 0.200 306 K C 1.295 177.940 176.600 0.075 0.000 1.023 306 K CA -0.099 56.190 56.287 0.003 0.000 1.149 306 K CB 0.372 32.795 32.500 -0.128 0.000 0.859 306 K HN 0.127 nan 8.250 nan 0.000 0.514 307 L N 0.631 121.945 121.223 0.152 0.000 2.127 307 L HA -0.188 4.006 4.340 -0.243 0.000 0.211 307 L C 1.824 178.673 176.870 -0.035 0.000 1.089 307 L CA 1.404 56.291 54.840 0.078 0.000 0.757 307 L CB -0.150 41.887 42.059 -0.036 0.000 0.899 307 L HN 0.267 nan 8.230 nan 0.000 0.434 308 L N -1.050 120.125 121.223 -0.080 0.000 2.567 308 L HA 0.033 4.227 4.340 -0.243 0.000 0.225 308 L C 0.283 177.123 176.870 -0.051 0.000 1.119 308 L CA -0.391 54.409 54.840 -0.067 0.000 0.871 308 L CB -0.264 41.707 42.059 -0.147 0.000 1.036 308 L HN 0.210 nan 8.230 nan 0.000 0.459 309 N N 1.109 119.784 118.700 -0.041 0.000 2.411 309 N HA 0.135 4.729 4.740 -0.243 0.000 0.261 309 N C 1.177 176.679 175.510 -0.013 0.000 1.248 309 N CA 1.149 54.182 53.050 -0.029 0.000 0.885 309 N CB 0.691 39.164 38.487 -0.023 0.000 1.062 309 N HN 0.274 nan 8.380 nan 0.000 0.471 310 G N 0.712 109.503 108.800 -0.015 0.000 2.155 310 G HA2 -0.301 3.513 3.960 -0.243 0.000 0.257 310 G HA3 -0.301 3.513 3.960 -0.243 0.000 0.257 310 G C 0.306 175.208 174.900 0.003 0.000 0.983 310 G CA 0.905 46.002 45.100 -0.006 0.000 0.676 310 G HN 0.842 nan 8.290 nan 0.000 0.528 311 T N -2.764 111.792 114.554 0.003 0.000 2.922 311 T HA 0.624 4.828 4.350 -0.243 0.000 0.285 311 T C 1.465 176.183 174.700 0.031 0.000 1.005 311 T CA -0.037 62.074 62.100 0.019 0.000 1.061 311 T CB 2.173 71.054 68.868 0.022 0.000 1.007 311 T HN 0.458 nan 8.240 nan 0.000 0.502 312 V N 2.279 122.226 119.914 0.055 0.000 2.515 312 V HA -0.092 3.882 4.120 -0.243 0.000 0.250 312 V C 2.700 178.848 176.094 0.089 0.000 1.058 312 V CA 1.265 63.619 62.300 0.091 0.000 1.064 312 V CB -0.669 31.213 31.823 0.100 0.000 0.675 312 V HN 0.819 nan 8.190 nan 0.000 0.461 313 V N 1.193 121.150 119.914 0.071 0.000 2.594 313 V HA -0.199 3.776 4.120 -0.243 0.000 0.253 313 V C 2.609 178.707 176.094 0.008 0.000 1.069 313 V CA 2.367 64.700 62.300 0.055 0.000 1.082 313 V CB -0.104 31.752 31.823 0.056 0.000 0.680 313 V HN 0.808 nan 8.190 nan 0.000 0.469 314 S N -1.783 113.910 115.700 -0.012 0.000 2.461 314 S HA -0.062 4.262 4.470 -0.243 0.000 0.228 314 S C 1.938 176.487 174.600 -0.084 0.000 1.005 314 S CA 0.876 59.045 58.200 -0.051 0.000 0.942 314 S CB -0.140 63.026 63.200 -0.056 0.000 0.776 314 S HN 0.641 nan 8.310 nan 0.000 0.514 315 K N -0.043 120.295 120.400 -0.104 0.000 2.190 315 K HA 0.157 4.332 4.320 -0.243 0.000 0.202 315 K C 0.064 176.369 176.600 -0.491 0.000 1.045 315 K CA 0.506 56.630 56.287 -0.272 0.000 0.976 315 K CB 0.199 32.539 32.500 -0.268 0.000 0.849 315 K HN 0.409 nan 8.250 nan 0.000 0.468 316 H N 0.685 119.777 119.070 0.037 0.000 2.348 316 H HA 0.166 4.577 4.556 -0.242 0.000 0.232 316 H C -2.122 173.237 175.328 0.051 0.000 1.419 316 H CA -1.686 54.397 56.048 0.059 0.000 1.416 316 H CB 1.217 31.046 29.762 0.112 0.000 1.510 316 H HN 0.128 nan 8.280 nan 0.000 0.507 317 P HA -0.121 nan 4.420 nan 0.000 0.218 317 P C 1.362 178.718 177.300 0.093 0.000 1.148 317 P CA 0.750 63.891 63.100 0.067 0.000 0.822 317 P CB 0.557 32.264 31.700 0.012 0.000 0.784 318 L N -1.237 120.047 121.223 0.102 0.000 2.554 318 L HA 0.057 4.252 4.340 -0.243 0.000 0.226 318 L C 1.778 178.735 176.870 0.145 0.000 1.137 318 L CA 0.765 55.666 54.840 0.101 0.000 0.863 318 L CB -0.361 41.740 42.059 0.071 0.000 0.985 318 L HN -0.140 nan 8.230 nan 0.000 0.451 319 K N -0.479 120.021 120.400 0.166 0.000 2.478 319 K HA 0.300 4.474 4.320 -0.243 0.000 0.205 319 K C -0.131 176.544 176.600 0.124 0.000 1.033 319 K CA 0.061 56.436 56.287 0.146 0.000 1.091 319 K CB 1.246 33.827 32.500 0.135 0.000 0.844 319 K HN -0.017 nan 8.250 nan 0.000 0.507 320 S N 0.686 116.478 115.700 0.152 0.000 2.472 320 S HA 0.438 4.762 4.470 -0.243 0.000 0.303 320 S C -0.264 174.438 174.600 0.170 0.000 1.099 320 S CA -0.637 57.646 58.200 0.137 0.000 1.077 320 S CB 2.594 65.878 63.200 0.140 0.000 1.031 320 S HN -0.131 nan 8.310 nan 0.000 0.487 321 V N 3.663 123.652 119.914 0.125 0.000 2.347 321 V HA 0.418 4.392 4.120 -0.243 0.000 0.280 321 V C 0.458 176.738 176.094 0.311 0.000 1.021 321 V CA -0.690 61.694 62.300 0.140 0.000 0.847 321 V CB 1.267 33.019 31.823 -0.119 0.000 0.990 321 V HN 1.040 nan 8.190 nan 0.000 0.444 322 T N 3.023 117.752 114.554 0.292 0.000 2.909 322 T HA 0.809 5.013 4.350 -0.243 0.000 0.286 322 T C -0.647 174.304 174.700 0.418 0.000 1.002 322 T CA -0.432 61.855 62.100 0.312 0.000 1.074 322 T CB 1.324 70.300 68.868 0.180 0.000 0.984 322 T HN 0.632 nan 8.240 nan 0.000 0.495 323 F N -0.468 119.563 119.950 0.134 0.000 2.668 323 F HA 0.710 5.091 4.527 -0.242 0.000 0.309 323 F C -0.290 175.506 175.800 -0.007 0.000 1.117 323 F CA -1.521 56.530 58.000 0.084 0.000 0.951 323 F CB 0.538 39.604 39.000 0.110 0.000 1.323 323 F HN 0.286 nan 8.300 nan 0.000 0.451 324 V N -0.360 119.486 119.914 -0.114 0.000 2.490 324 V HA 0.225 4.199 4.120 -0.243 0.000 0.238 324 V C -0.122 175.961 176.094 -0.020 0.000 1.056 324 V CA 1.132 63.283 62.300 -0.248 0.000 1.075 324 V CB -0.207 31.295 31.823 -0.534 0.000 0.746 324 V HN 0.815 nan 8.190 nan 0.000 0.479 325 D N -0.749 119.719 120.400 0.114 0.000 2.570 325 D HA 0.452 4.946 4.640 -0.243 0.000 0.244 325 D C -1.220 174.838 176.300 -0.404 0.000 1.178 325 D CA -0.212 53.784 54.000 -0.007 0.000 0.881 325 D CB 2.658 43.483 40.800 0.041 0.000 1.453 325 D HN 0.411 nan 8.370 nan 0.000 0.447 326 N N -1.705 116.524 118.700 -0.786 0.000 3.344 326 N HA 0.049 4.643 4.740 -0.243 0.000 0.296 326 N C 0.741 175.668 175.510 -0.971 0.000 1.571 326 N CA -0.426 51.870 53.050 -1.258 0.000 0.844 326 N CB 0.132 38.222 38.487 -0.662 0.000 1.718 326 N HN 0.385 nan 8.380 nan 0.000 0.589 327 H N -1.399 117.324 119.070 -0.578 0.000 2.521 327 H HA 0.091 4.501 4.556 -0.243 0.000 0.286 327 H C -0.366 174.845 175.328 -0.195 0.000 1.034 327 H CA 1.170 57.153 56.048 -0.109 0.000 1.278 327 H CB -0.168 29.682 29.762 0.147 0.000 1.386 327 H HN 0.514 nan 8.280 nan 0.000 0.567 328 D N 1.125 120.944 120.400 -0.969 0.000 2.183 328 D HA -0.078 4.416 4.640 -0.243 0.000 0.205 328 D C 1.926 177.885 176.300 -0.568 0.000 0.962 328 D CA 2.131 55.609 54.000 -0.870 0.000 0.849 328 D CB -0.083 40.054 40.800 -1.106 0.000 0.978 328 D HN 0.623 nan 8.370 nan 0.000 0.488 329 T N -1.300 112.986 114.554 -0.447 0.000 3.060 329 T HA 0.019 4.223 4.350 -0.243 0.000 0.249 329 T C 1.013 175.650 174.700 -0.104 0.000 1.079 329 T CA -0.416 61.539 62.100 -0.240 0.000 1.013 329 T CB 0.009 68.734 68.868 -0.237 0.000 0.975 329 T HN 0.185 nan 8.240 nan 0.000 0.518 330 Q N 1.395 121.145 119.800 -0.083 0.000 2.492 330 Q HA 0.344 4.538 4.340 -0.243 0.000 0.238 330 Q C -2.750 173.295 176.000 0.076 0.000 1.045 330 Q CA -2.110 53.746 55.803 0.087 0.000 0.934 330 Q CB -0.498 28.396 28.738 0.259 0.000 1.276 330 Q HN 0.070 nan 8.270 nan 0.000 0.521 331 P HA -0.016 nan 4.420 nan 0.000 0.262 331 P C 0.400 177.766 177.300 0.111 0.000 1.182 331 P CA 1.607 64.765 63.100 0.097 0.000 0.761 331 P CB 0.364 32.123 31.700 0.098 0.000 0.795 332 G N 0.836 109.668 108.800 0.054 0.000 2.179 332 G HA2 -0.220 3.594 3.960 -0.243 0.000 0.260 332 G HA3 -0.220 3.594 3.960 -0.243 0.000 0.260 332 G C 0.332 175.209 174.900 -0.038 0.000 0.977 332 G CA -0.170 44.957 45.100 0.044 0.000 0.641 332 G HN 0.502 nan 8.290 nan 0.000 0.533 333 Q N 0.180 119.905 119.800 -0.124 0.000 2.171 333 Q HA 0.587 4.781 4.340 -0.243 0.000 0.217 333 Q C 2.114 177.948 176.000 -0.277 0.000 0.995 333 Q CA 0.339 55.948 55.803 -0.324 0.000 0.979 333 Q CB 0.939 29.393 28.738 -0.474 0.000 1.152 333 Q HN 0.495 nan 8.270 nan 0.000 0.525 334 S N -0.243 115.231 115.700 -0.378 0.000 2.353 334 S HA -0.132 4.192 4.470 -0.243 0.000 0.222 334 S C 1.444 175.909 174.600 -0.224 0.000 1.035 334 S CA 1.259 59.288 58.200 -0.285 0.000 1.025 334 S CB -0.284 62.716 63.200 -0.332 0.000 0.902 334 S HN 0.540 nan 8.310 nan 0.000 0.440 335 L N 1.943 122.986 121.223 -0.300 0.000 2.851 335 L HA 0.356 4.550 4.340 -0.243 0.000 0.237 335 L C 0.583 177.395 176.870 -0.097 0.000 1.257 335 L CA -0.289 54.428 54.840 -0.205 0.000 1.061 335 L CB -0.531 41.249 42.059 -0.466 0.000 1.372 335 L HN 0.388 nan 8.230 nan 0.000 0.493 336 E N 2.126 122.274 120.200 -0.088 0.000 2.765 336 E HA -0.083 4.122 4.350 -0.243 0.000 0.256 336 E C -0.029 176.612 176.600 0.068 0.000 0.935 336 E CA 0.515 56.899 56.400 -0.026 0.000 0.954 336 E CB 0.408 30.098 29.700 -0.016 0.000 0.908 336 E HN 0.369 nan 8.360 nan 0.000 0.500 337 S N 2.038 117.795 115.700 0.095 0.000 2.751 337 S HA 0.084 4.408 4.470 -0.243 0.000 0.148 337 S C -0.589 174.085 174.600 0.122 0.000 1.057 337 S CA -0.869 57.422 58.200 0.151 0.000 1.103 337 S CB 0.253 63.619 63.200 0.276 0.000 1.709 337 S HN 0.348 nan 8.310 nan 0.000 0.484 338 T N 2.086 116.688 114.554 0.079 0.000 2.919 338 T HA 0.364 4.568 4.350 -0.243 0.000 0.302 338 T C 0.526 175.236 174.700 0.016 0.000 1.031 338 T CA -0.223 61.923 62.100 0.078 0.000 1.127 338 T CB 0.995 69.915 68.868 0.086 0.000 0.952 338 T HN 0.459 nan 8.240 nan 0.000 0.540 339 V N 4.654 124.568 119.914 0.000 0.000 2.479 339 V HA 0.054 4.028 4.120 -0.243 0.000 0.281 339 V C 0.909 176.988 176.094 -0.026 0.000 1.031 339 V CA -0.279 61.974 62.300 -0.078 0.000 1.038 339 V CB 0.349 32.119 31.823 -0.088 0.000 0.981 339 V HN 0.825 nan 8.190 nan 0.000 0.478 340 Q N 2.800 122.572 119.800 -0.047 0.000 2.386 340 Q HA 0.013 4.207 4.340 -0.243 0.000 0.282 340 Q C 1.399 177.397 176.000 -0.004 0.000 1.050 340 Q CA 0.288 56.116 55.803 0.042 0.000 0.918 340 Q CB 0.366 29.227 28.738 0.204 0.000 1.266 340 Q HN 0.812 nan 8.270 nan 0.000 0.423 341 T N 2.089 116.710 114.554 0.112 0.000 2.699 341 T HA -0.188 4.016 4.350 -0.243 0.000 0.268 341 T C 1.410 176.176 174.700 0.111 0.000 1.036 341 T CA 1.799 63.967 62.100 0.114 0.000 1.147 341 T CB -0.253 68.706 68.868 0.151 0.000 0.862 341 T HN 0.815 nan 8.240 nan 0.000 0.446 342 W N 0.569 121.936 121.300 0.112 0.000 2.350 342 W HA -0.059 4.454 4.660 -0.245 0.000 0.289 342 W C 1.643 178.251 176.519 0.149 0.000 1.215 342 W CA 0.279 57.691 57.345 0.112 0.000 1.236 342 W CB -1.166 28.359 29.460 0.107 0.000 1.130 342 W HN 0.246 nan 8.180 nan 0.000 0.541 343 F N 2.290 121.571 119.950 -1.116 0.000 2.754 343 F HA 0.156 4.537 4.527 -0.243 0.000 0.297 343 F C 2.555 178.087 175.800 -0.446 0.000 1.122 343 F CA 1.031 58.398 58.000 -1.054 0.000 1.400 343 F CB -0.334 37.810 39.000 -1.426 0.000 1.117 343 F HN -0.240 nan 8.300 nan 0.000 0.587 344 K N 1.008 121.307 120.400 -0.169 0.000 2.032 344 K HA -0.150 4.025 4.320 -0.243 0.000 0.209 344 K C -0.891 175.711 176.600 0.004 0.000 1.048 344 K CA 1.946 58.215 56.287 -0.030 0.000 0.927 344 K CB -1.113 31.439 32.500 0.087 0.000 0.712 344 K HN 0.138 nan 8.250 nan 0.000 0.441 345 P HA -0.134 nan 4.420 nan 0.000 0.217 345 P C 0.929 178.176 177.300 -0.088 0.000 1.150 345 P CA 0.974 64.063 63.100 -0.018 0.000 0.832 345 P CB 0.081 31.746 31.700 -0.058 0.000 0.787 346 L N -0.404 120.635 121.223 -0.306 0.000 2.056 346 L HA -0.092 4.102 4.340 -0.243 0.000 0.207 346 L C 2.555 179.228 176.870 -0.328 0.000 1.078 346 L CA 2.040 56.631 54.840 -0.414 0.000 0.749 346 L CB -1.973 39.559 42.059 -0.879 0.000 0.901 346 L HN -0.089 nan 8.230 nan 0.000 0.433 347 A N -1.642 120.904 122.820 -0.456 0.000 1.902 347 A HA -0.229 3.945 4.320 -0.243 0.000 0.217 347 A C 2.217 179.749 177.584 -0.086 0.000 1.181 347 A CA 1.448 53.352 52.037 -0.221 0.000 0.623 347 A CB -0.908 17.964 19.000 -0.213 0.000 0.818 347 A HN 0.401 nan 8.150 nan 0.000 0.443 348 Y N -0.111 120.185 120.300 -0.006 0.000 2.293 348 Y HA -0.040 4.364 4.550 -0.244 0.000 0.291 348 Y C 2.848 178.799 175.900 0.084 0.000 1.137 348 Y CA 0.715 58.842 58.100 0.044 0.000 1.202 348 Y CB -0.427 38.039 38.460 0.009 0.000 0.990 348 Y HN 0.339 nan 8.280 nan 0.000 0.537 349 A N -0.486 122.467 122.820 0.221 0.000 1.902 349 A HA -0.229 3.945 4.320 -0.243 0.000 0.217 349 A C 2.110 179.930 177.584 0.394 0.000 1.181 349 A CA 1.509 53.697 52.037 0.253 0.000 0.623 349 A CB -1.276 17.836 19.000 0.187 0.000 0.818 349 A HN 0.491 nan 8.150 nan 0.000 0.443 350 F N 1.223 121.301 119.950 0.212 0.000 2.102 350 F HA -0.166 4.215 4.527 -0.244 0.000 0.298 350 F C 2.039 177.797 175.800 -0.070 0.000 1.105 350 F CA 2.016 60.050 58.000 0.055 0.000 1.239 350 F CB -0.140 38.865 39.000 0.009 0.000 0.991 350 F HN 0.352 nan 8.300 nan 0.000 0.474 351 I N -2.046 118.615 120.570 0.152 0.000 2.716 351 I HA -0.075 3.949 4.170 -0.243 0.000 0.259 351 I C 1.594 177.734 176.117 0.038 0.000 1.172 351 I CA 1.193 62.526 61.300 0.055 0.000 1.478 351 I CB -0.464 37.598 38.000 0.103 0.000 1.104 351 I HN 0.121 nan 8.210 nan 0.000 0.439 352 L N 1.201 122.483 121.223 0.097 0.000 2.354 352 L HA 0.060 4.254 4.340 -0.243 0.000 0.212 352 L C 2.306 179.203 176.870 0.045 0.000 1.091 352 L CA 1.253 56.149 54.840 0.094 0.000 0.828 352 L CB -0.293 41.851 42.059 0.143 0.000 0.973 352 L HN 0.439 nan 8.230 nan 0.000 0.461 353 T N -3.662 110.936 114.554 0.073 0.000 3.054 353 T HA 0.194 4.399 4.350 -0.243 0.000 0.255 353 T C 0.887 175.609 174.700 0.037 0.000 1.035 353 T CA -0.383 61.786 62.100 0.116 0.000 0.941 353 T CB 0.170 69.213 68.868 0.292 0.000 1.026 353 T HN 0.061 nan 8.240 nan 0.000 0.533 354 R N 1.557 121.930 120.500 -0.212 0.000 2.500 354 R HA 0.349 4.543 4.340 -0.243 0.000 0.277 354 R C 1.497 177.656 176.300 -0.236 0.000 1.026 354 R CA -0.285 55.572 56.100 -0.406 0.000 1.058 354 R CB 0.973 30.777 30.300 -0.827 0.000 1.078 354 R HN 0.513 nan 8.270 nan 0.000 0.509 355 E N 0.307 120.390 120.200 -0.195 0.000 2.274 355 E HA -0.063 4.141 4.350 -0.243 0.000 0.194 355 E C -0.169 176.366 176.600 -0.109 0.000 0.996 355 E CA 0.500 56.821 56.400 -0.131 0.000 0.840 355 E CB 0.229 29.868 29.700 -0.102 0.000 0.772 355 E HN 0.450 nan 8.360 nan 0.000 0.491 356 S N -0.055 115.570 115.700 -0.125 0.000 2.651 356 S HA 0.659 4.984 4.470 -0.243 0.000 0.291 356 S C 0.435 175.015 174.600 -0.033 0.000 1.141 356 S CA -0.413 57.745 58.200 -0.069 0.000 1.027 356 S CB 1.699 64.861 63.200 -0.063 0.000 1.043 356 S HN 0.611 nan 8.310 nan 0.000 0.530 357 G N 0.076 108.895 108.800 0.031 0.000 2.705 357 G HA2 -0.037 3.777 3.960 -0.243 0.000 0.686 357 G HA3 -0.037 3.777 3.960 -0.243 0.000 0.686 357 G C -1.245 173.755 174.900 0.168 0.000 1.285 357 G CA -0.682 44.480 45.100 0.103 0.000 0.800 357 G HN 1.243 nan 8.290 nan 0.000 0.611 358 Y N 4.003 124.337 120.300 0.058 0.000 2.434 358 Y HA 0.602 5.006 4.550 -0.243 0.000 0.341 358 Y C -1.937 174.029 175.900 0.110 0.000 0.965 358 Y CA -3.056 55.074 58.100 0.050 0.000 1.205 358 Y CB 1.324 39.797 38.460 0.022 0.000 1.121 358 Y HN 0.536 nan 8.280 nan 0.000 0.507 359 P HA 0.173 nan 4.420 nan 0.000 0.281 359 P C -1.250 176.151 177.300 0.168 0.000 1.249 359 P CA -0.384 62.836 63.100 0.200 0.000 0.810 359 P CB 1.685 33.499 31.700 0.190 0.000 1.008 360 Q N 1.691 121.640 119.800 0.249 0.000 2.340 360 Q HA 0.421 4.615 4.340 -0.243 0.000 0.268 360 Q C -1.651 174.578 176.000 0.382 0.000 1.031 360 Q CA -0.860 55.120 55.803 0.294 0.000 0.804 360 Q CB 1.883 30.858 28.738 0.395 0.000 1.286 360 Q HN 0.184 nan 8.270 nan 0.000 0.448 361 V N 4.628 124.746 119.914 0.339 0.000 2.481 361 V HA 0.350 4.324 4.120 -0.243 0.000 0.286 361 V C -0.362 175.954 176.094 0.369 0.000 1.042 361 V CA -0.592 61.930 62.300 0.370 0.000 0.928 361 V CB 1.110 33.016 31.823 0.137 0.000 0.986 361 V HN 0.696 nan 8.190 nan 0.000 0.462 362 F N 4.403 124.487 119.950 0.222 0.000 2.408 362 F HA 0.330 4.711 4.527 -0.243 0.000 0.344 362 F C 0.714 176.538 175.800 0.040 0.000 1.112 362 F CA -1.434 56.636 58.000 0.118 0.000 1.096 362 F CB 0.848 39.946 39.000 0.164 0.000 1.129 362 F HN 0.614 nan 8.300 nan 0.000 0.486 363 Y N 4.898 124.934 120.300 -0.440 0.000 2.151 363 Y HA -0.125 4.279 4.550 -0.243 0.000 0.284 363 Y C 2.104 177.566 175.900 -0.731 0.000 1.166 363 Y CA 2.287 60.053 58.100 -0.558 0.000 1.163 363 Y CB -0.541 37.631 38.460 -0.479 0.000 0.974 363 Y HN 0.695 nan 8.280 nan 0.000 0.511 364 G N -0.554 107.508 108.800 -1.230 0.000 2.432 364 G HA2 -0.245 3.569 3.960 -0.243 0.000 0.219 364 G HA3 -0.245 3.569 3.960 -0.243 0.000 0.219 364 G C 1.272 175.920 174.900 -0.421 0.000 1.135 364 G CA 1.163 45.730 45.100 -0.888 0.000 0.767 364 G HN 0.411 nan 8.290 nan 0.000 0.550 365 D N -0.072 120.129 120.400 -0.333 0.000 2.213 365 D HA 0.030 4.524 4.640 -0.243 0.000 0.205 365 D C 2.590 178.765 176.300 -0.209 0.000 0.961 365 D CA 0.349 54.315 54.000 -0.057 0.000 0.853 365 D CB -0.060 40.854 40.800 0.191 0.000 0.967 365 D HN 0.157 nan 8.370 nan 0.000 0.496 366 M N -0.343 119.011 119.600 -0.410 0.000 2.098 366 M HA -0.113 4.221 4.480 -0.243 0.000 0.262 366 M C 1.406 177.405 176.300 -0.503 0.000 1.072 366 M CA 1.294 56.247 55.300 -0.580 0.000 1.133 366 M CB -0.543 31.444 32.600 -1.023 0.000 1.344 366 M HN 0.082 nan 8.290 nan 0.000 0.414 367 Y N -0.192 119.905 120.300 -0.338 0.000 2.449 367 Y HA 0.479 4.883 4.550 -0.242 0.000 0.254 367 Y C 1.298 177.095 175.900 -0.172 0.000 1.140 367 Y CA -0.123 57.795 58.100 -0.303 0.000 1.272 367 Y CB -0.421 37.699 38.460 -0.567 0.000 1.114 367 Y HN 0.377 nan 8.280 nan 0.000 0.525 368 G N 0.644 109.431 108.800 -0.021 0.000 2.692 368 G HA2 -0.026 3.788 3.960 -0.243 0.000 0.686 368 G HA3 -0.026 3.788 3.960 -0.243 0.000 0.686 368 G C -0.286 174.649 174.900 0.059 0.000 1.243 368 G CA -0.583 44.535 45.100 0.030 0.000 0.782 368 G HN 0.332 nan 8.290 nan 0.000 0.625 369 T N -0.999 113.610 114.554 0.091 0.000 2.902 369 T HA 0.756 4.960 4.350 -0.243 0.000 0.283 369 T C 0.356 175.122 174.700 0.110 0.000 1.009 369 T CA -0.734 61.457 62.100 0.152 0.000 1.051 369 T CB 2.181 71.181 68.868 0.220 0.000 0.999 369 T HN 0.533 nan 8.240 nan 0.000 0.474 370 K N 1.651 122.134 120.400 0.139 0.000 2.726 370 K HA 0.289 4.463 4.320 -0.243 0.000 0.209 370 K C 0.958 177.476 176.600 -0.137 0.000 1.082 370 K CA -0.411 55.902 56.287 0.042 0.000 1.081 370 K CB 0.668 33.221 32.500 0.089 0.000 0.830 370 K HN 0.877 nan 8.250 nan 0.000 0.470 371 G N 0.344 108.903 108.800 -0.400 0.000 2.653 371 G HA2 -0.006 3.809 3.960 -0.243 0.000 0.265 371 G HA3 -0.006 3.809 3.960 -0.243 0.000 0.265 371 G C 0.084 174.709 174.900 -0.459 0.000 1.237 371 G CA -0.229 44.234 45.100 -1.061 0.000 0.946 371 G HN 0.100 nan 8.290 nan 0.000 0.522 372 D N -0.869 119.289 120.400 -0.404 0.000 2.424 372 D HA 0.139 4.633 4.640 -0.243 0.000 0.220 372 D C 1.345 177.586 176.300 -0.098 0.000 1.150 372 D CA 0.022 53.917 54.000 -0.176 0.000 0.831 372 D CB 0.454 41.184 40.800 -0.116 0.000 0.981 372 D HN 0.353 nan 8.370 nan 0.000 0.500 373 S N -0.364 115.278 115.700 -0.096 0.000 2.671 373 S HA 0.198 4.522 4.470 -0.243 0.000 0.272 373 S C 0.910 175.497 174.600 -0.022 0.000 1.174 373 S CA -0.415 57.763 58.200 -0.037 0.000 1.004 373 S CB 1.601 64.794 63.200 -0.012 0.000 1.077 373 S HN -0.165 nan 8.310 nan 0.000 0.553 374 Q N 0.202 120.001 119.800 -0.002 0.000 2.204 374 Q HA 0.197 4.391 4.340 -0.243 0.000 0.209 374 Q C 0.261 176.274 176.000 0.021 0.000 0.861 374 Q CA 0.067 55.875 55.803 0.008 0.000 0.971 374 Q CB 0.115 28.860 28.738 0.011 0.000 1.095 374 Q HN 0.861 nan 8.270 nan 0.000 0.486 375 R N -0.845 119.671 120.500 0.026 0.000 2.688 375 R HA 0.317 4.512 4.340 -0.243 0.000 0.396 375 R C -0.438 175.895 176.300 0.055 0.000 1.081 375 R CA -0.378 55.748 56.100 0.045 0.000 1.093 375 R CB 0.548 30.878 30.300 0.050 0.000 1.338 375 R HN -0.209 nan 8.270 nan 0.000 0.613 376 E N 1.463 121.689 120.200 0.043 0.000 2.422 376 E HA 0.093 4.298 4.350 -0.243 0.000 0.260 376 E C 0.285 176.934 176.600 0.081 0.000 1.108 376 E CA -0.110 56.324 56.400 0.058 0.000 0.943 376 E CB 1.185 30.903 29.700 0.030 0.000 0.961 376 E HN 0.321 nan 8.360 nan 0.000 0.443 377 I N 4.112 124.746 120.570 0.106 0.000 2.471 377 I HA 0.076 4.101 4.170 -0.243 0.000 0.286 377 I C -1.826 174.343 176.117 0.085 0.000 1.079 377 I CA -1.719 59.648 61.300 0.112 0.000 1.398 377 I CB 0.513 38.602 38.000 0.149 0.000 1.403 377 I HN 0.124 nan 8.210 nan 0.000 0.530 378 P HA 0.133 nan 4.420 nan 0.000 0.274 378 P C -0.723 176.617 177.300 0.068 0.000 1.246 378 P CA -0.569 62.575 63.100 0.074 0.000 0.795 378 P CB 0.638 32.390 31.700 0.086 0.000 1.006 379 A N 2.140 125.002 122.820 0.071 0.000 2.484 379 A HA 0.184 4.358 4.320 -0.243 0.000 0.268 379 A C 0.798 178.450 177.584 0.113 0.000 1.114 379 A CA -0.037 52.040 52.037 0.067 0.000 0.780 379 A CB -1.103 17.947 19.000 0.084 0.000 1.061 379 A HN 0.550 nan 8.150 nan 0.000 0.505 380 L N 3.212 124.442 121.223 0.012 0.000 2.818 380 L HA 0.124 4.318 4.340 -0.243 0.000 0.243 380 L C 2.265 179.029 176.870 -0.177 0.000 1.185 380 L CA 0.028 54.817 54.840 -0.085 0.000 0.988 380 L CB -0.047 41.949 42.059 -0.105 0.000 1.292 380 L HN 0.970 nan 8.230 nan 0.000 0.519 381 K N 1.248 121.618 120.400 -0.049 0.000 2.113 381 K HA -0.252 3.922 4.320 -0.243 0.000 0.208 381 K C 1.864 178.456 176.600 -0.013 0.000 1.047 381 K CA 2.035 58.281 56.287 -0.068 0.000 0.928 381 K CB -0.211 32.281 32.500 -0.013 0.000 0.716 381 K HN 0.546 nan 8.250 nan 0.000 0.446 382 H N 0.088 119.131 119.070 -0.044 0.000 2.524 382 H HA 0.081 4.491 4.556 -0.243 0.000 0.282 382 H C 1.002 176.307 175.328 -0.038 0.000 1.016 382 H CA 0.624 56.655 56.048 -0.029 0.000 1.270 382 H CB 0.038 29.790 29.762 -0.016 0.000 1.394 382 H HN 0.226 nan 8.280 nan 0.000 0.568 383 K N 0.529 120.589 120.400 -0.566 0.000 2.284 383 K HA 0.177 4.351 4.320 -0.243 0.000 0.198 383 K C 2.223 178.688 176.600 -0.225 0.000 1.048 383 K CA 0.212 56.282 56.287 -0.361 0.000 0.987 383 K CB 0.556 32.827 32.500 -0.383 0.000 0.800 383 K HN 0.322 nan 8.250 nan 0.000 0.486 384 I N 1.349 121.769 120.570 -0.250 0.000 2.480 384 I HA -0.128 3.896 4.170 -0.243 0.000 0.251 384 I C 2.047 178.064 176.117 -0.165 0.000 1.124 384 I CA 0.797 61.943 61.300 -0.256 0.000 1.444 384 I CB -0.075 37.667 38.000 -0.430 0.000 1.098 384 I HN 0.117 nan 8.210 nan 0.000 0.428 385 E N 1.023 121.154 120.200 -0.116 0.000 2.118 385 E HA -0.211 3.993 4.350 -0.243 0.000 0.195 385 E C -0.633 175.947 176.600 -0.033 0.000 0.992 385 E CA 1.345 57.713 56.400 -0.053 0.000 0.804 385 E CB -0.991 28.712 29.700 0.004 0.000 0.741 385 E HN 0.448 nan 8.360 nan 0.000 0.458 386 P HA -0.118 nan 4.420 nan 0.000 0.218 386 P C 1.226 178.501 177.300 -0.041 0.000 1.149 386 P CA 1.067 64.143 63.100 -0.039 0.000 0.817 386 P CB 0.005 31.667 31.700 -0.064 0.000 0.785 387 I N -1.624 118.917 120.570 -0.049 0.000 2.353 387 I HA -0.158 3.866 4.170 -0.243 0.000 0.248 387 I C 2.236 178.357 176.117 0.008 0.000 1.119 387 I CA 1.017 62.304 61.300 -0.022 0.000 1.417 387 I CB -0.605 37.391 38.000 -0.007 0.000 1.078 387 I HN -0.106 nan 8.210 nan 0.000 0.421 388 L N 0.944 122.162 121.223 -0.008 0.000 2.083 388 L HA -0.223 3.971 4.340 -0.243 0.000 0.209 388 L C 2.651 179.539 176.870 0.031 0.000 1.083 388 L CA 1.470 56.314 54.840 0.007 0.000 0.752 388 L CB -0.443 41.602 42.059 -0.023 0.000 0.899 388 L HN 0.229 nan 8.230 nan 0.000 0.433 389 K N 0.253 120.676 120.400 0.039 0.000 2.097 389 K HA -0.152 4.022 4.320 -0.243 0.000 0.205 389 K C 2.096 178.791 176.600 0.159 0.000 1.050 389 K CA 1.191 57.529 56.287 0.084 0.000 0.938 389 K CB -0.058 32.493 32.500 0.085 0.000 0.718 389 K HN 0.245 nan 8.250 nan 0.000 0.442 390 A N 1.465 124.360 122.820 0.126 0.000 1.902 390 A HA -0.189 3.986 4.320 -0.243 0.000 0.217 390 A C 2.155 179.823 177.584 0.140 0.000 1.181 390 A CA 1.664 53.806 52.037 0.175 0.000 0.623 390 A CB -0.589 18.422 19.000 0.020 0.000 0.818 390 A HN 0.433 nan 8.150 nan 0.000 0.443 391 R N -0.179 120.359 120.500 0.064 0.000 2.073 391 R HA -0.141 4.053 4.340 -0.243 0.000 0.234 391 R C 2.301 178.596 176.300 -0.009 0.000 1.134 391 R CA 1.882 57.983 56.100 0.001 0.000 0.952 391 R CB -0.290 30.016 30.300 0.010 0.000 0.850 391 R HN 0.502 nan 8.270 nan 0.000 0.433 392 K N -0.018 120.414 120.400 0.053 0.000 2.026 392 K HA -0.188 3.986 4.320 -0.243 0.000 0.208 392 K C 1.749 178.442 176.600 0.156 0.000 1.048 392 K CA 1.957 58.295 56.287 0.085 0.000 0.929 392 K CB 0.116 32.647 32.500 0.052 0.000 0.713 392 K HN 0.379 nan 8.250 nan 0.000 0.439 393 Q N -2.122 117.719 119.800 0.067 0.000 2.378 393 Q HA 0.027 4.221 4.340 -0.243 0.000 0.229 393 Q C 0.756 176.568 176.000 -0.313 0.000 0.882 393 Q CA 0.324 56.028 55.803 -0.164 0.000 0.936 393 Q CB 0.634 29.096 28.738 -0.460 0.000 1.092 393 Q HN 0.330 nan 8.270 nan 0.000 0.535 394 Y N -0.789 119.605 120.300 0.156 0.000 2.452 394 Y HA 0.389 4.793 4.550 -0.243 0.000 0.262 394 Y C 0.786 176.731 175.900 0.074 0.000 1.089 394 Y CA -0.319 57.841 58.100 0.099 0.000 1.262 394 Y CB 0.875 39.302 38.460 -0.054 0.000 1.236 394 Y HN -0.102 nan 8.280 nan 0.000 0.512 395 A N 0.784 123.595 122.820 -0.016 0.000 2.990 395 A HA 0.462 4.637 4.320 -0.243 0.000 0.282 395 A C -1.341 175.907 177.584 -0.560 0.000 1.688 395 A CA 0.233 52.152 52.037 -0.197 0.000 1.391 395 A CB -1.530 17.360 19.000 -0.185 0.000 1.112 395 A HN 0.335 nan 8.150 nan 0.000 0.588 396 Y N -0.071 120.253 120.300 0.041 0.000 2.581 396 Y HA 0.632 5.036 4.550 -0.244 0.000 0.345 396 Y C 0.740 176.658 175.900 0.030 0.000 1.036 396 Y CA -0.062 58.049 58.100 0.018 0.000 1.042 396 Y CB 1.990 40.447 38.460 -0.004 0.000 1.289 396 Y HN 1.137 nan 8.280 nan 0.000 0.471 397 G N 0.508 109.411 108.800 0.172 0.000 2.757 397 G HA2 0.263 4.078 3.960 -0.243 0.000 0.638 397 G HA3 0.263 4.078 3.960 -0.243 0.000 0.638 397 G C -0.586 174.344 174.900 0.051 0.000 1.344 397 G CA -0.730 44.435 45.100 0.109 0.000 0.855 397 G HN 1.210 nan 8.290 nan 0.000 0.537 398 A N -0.084 122.755 122.820 0.032 0.000 2.561 398 A HA 0.496 4.670 4.320 -0.243 0.000 0.234 398 A C 0.701 178.202 177.584 -0.138 0.000 1.055 398 A CA 1.779 53.785 52.037 -0.052 0.000 0.756 398 A CB 0.441 19.426 19.000 -0.024 0.000 0.986 398 A HN 1.357 nan 8.150 nan 0.000 0.505 399 Q N 1.016 120.668 119.800 -0.247 0.000 2.309 399 Q HA 0.467 4.661 4.340 -0.243 0.000 0.264 399 Q C -1.332 174.398 176.000 -0.449 0.000 1.008 399 Q CA -0.605 55.074 55.803 -0.207 0.000 0.853 399 Q CB 0.978 29.666 28.738 -0.083 0.000 1.314 399 Q HN 0.877 nan 8.270 nan 0.000 0.448 400 H N 2.647 121.793 119.070 0.127 0.000 2.609 400 H HA 0.331 4.747 4.556 -0.233 0.000 0.344 400 H C -1.231 174.110 175.328 0.022 0.000 1.040 400 H CA -0.752 55.324 56.048 0.047 0.000 1.216 400 H CB 1.714 31.529 29.762 0.089 0.000 1.529 400 H HN 0.634 nan 8.280 nan 0.000 0.519 401 D N 2.034 122.428 120.400 -0.011 0.000 2.163 401 D HA 0.195 4.690 4.640 -0.243 0.000 0.248 401 D C -0.388 175.773 176.300 -0.232 0.000 1.035 401 D CA -0.202 53.854 54.000 0.094 0.000 0.872 401 D CB 1.350 42.353 40.800 0.338 0.000 1.183 401 D HN 0.464 nan 8.370 nan 0.000 0.445 402 Y N 1.194 121.582 120.300 0.147 0.000 2.584 402 Y HA 0.286 4.692 4.550 -0.241 0.000 0.358 402 Y C -0.332 175.552 175.900 -0.026 0.000 1.028 402 Y CA -0.648 57.510 58.100 0.097 0.000 1.148 402 Y CB 0.131 38.633 38.460 0.071 0.000 1.126 402 Y HN 0.220 nan 8.280 nan 0.000 0.658 403 F N 2.197 122.307 119.950 0.266 0.000 2.560 403 F HA 0.213 4.596 4.527 -0.240 0.000 0.338 403 F C 0.187 176.112 175.800 0.207 0.000 1.201 403 F CA -0.707 57.441 58.000 0.247 0.000 1.291 403 F CB 0.243 39.365 39.000 0.203 0.000 1.627 403 F HN 0.375 nan 8.300 nan 0.000 0.588 404 D N -1.451 119.135 120.400 0.310 0.000 2.599 404 D HA 0.081 4.575 4.640 -0.243 0.000 0.249 404 D C -0.025 176.438 176.300 0.272 0.000 1.313 404 D CA 0.032 54.191 54.000 0.265 0.000 0.815 404 D CB -0.204 40.747 40.800 0.252 0.000 1.077 404 D HN 0.322 nan 8.370 nan 0.000 0.492 405 H N 0.442 119.592 119.070 0.134 0.000 3.046 405 H HA 0.091 4.503 4.556 -0.241 0.000 0.361 405 H C 0.496 175.854 175.328 0.049 0.000 1.235 405 H CA -0.374 55.700 56.048 0.044 0.000 1.146 405 H CB 1.438 31.179 29.762 -0.034 0.000 1.859 405 H HN 0.070 nan 8.280 nan 0.000 0.548 406 H N 1.413 120.271 119.070 -0.355 0.000 2.546 406 H HA 0.022 4.434 4.556 -0.241 0.000 0.277 406 H C -0.392 175.000 175.328 0.107 0.000 1.004 406 H CA 0.738 56.729 56.048 -0.094 0.000 1.231 406 H CB 0.600 30.272 29.762 -0.151 0.000 1.382 406 H HN 0.415 nan 8.280 nan 0.000 0.580 407 D N 0.934 121.371 120.400 0.062 0.000 2.932 407 D HA 0.236 4.730 4.640 -0.243 0.000 0.294 407 D C 0.696 177.173 176.300 0.295 0.000 1.119 407 D CA 0.043 54.206 54.000 0.271 0.000 0.980 407 D CB 0.764 41.717 40.800 0.255 0.000 1.361 407 D HN 0.225 nan 8.370 nan 0.000 0.466 408 I N 2.845 123.596 120.570 0.302 0.000 2.297 408 I HA 0.236 4.260 4.170 -0.243 0.000 0.291 408 I C -0.049 176.128 176.117 0.100 0.000 1.033 408 I CA -0.682 60.669 61.300 0.086 0.000 1.253 408 I CB 1.201 39.118 38.000 -0.139 0.000 1.396 408 I HN -0.209 nan 8.210 nan 0.000 0.476 409 V N 2.801 122.767 119.914 0.088 0.000 3.001 409 V HA 1.089 5.063 4.120 -0.243 0.000 0.314 409 V C -0.093 175.960 176.094 -0.068 0.000 1.099 409 V CA -0.417 61.890 62.300 0.012 0.000 0.989 409 V CB 1.663 33.477 31.823 -0.014 0.000 1.040 409 V HN 0.804 nan 8.190 nan 0.000 0.434 410 G N 0.887 109.625 108.800 -0.104 0.000 2.645 410 G HA2 0.798 4.613 3.960 -0.243 0.000 0.292 410 G HA3 0.798 4.613 3.960 -0.243 0.000 0.292 410 G C -1.910 173.090 174.900 0.167 0.000 1.415 410 G CA -0.219 44.776 45.100 -0.175 0.000 0.785 410 G HN 1.906 nan 8.290 nan 0.000 0.483 411 W N -0.829 120.492 121.300 0.035 0.000 3.146 411 W HA 0.752 5.268 4.660 -0.241 0.000 0.319 411 W C -0.440 176.138 176.519 0.098 0.000 1.258 411 W CA -0.730 56.687 57.345 0.121 0.000 1.189 411 W CB 1.003 30.484 29.460 0.036 0.000 1.412 411 W HN 0.897 nan 8.180 nan 0.000 0.567 412 T N -0.407 114.359 114.554 0.353 0.000 2.901 412 T HA 0.788 4.992 4.350 -0.243 0.000 0.293 412 T C -0.938 173.919 174.700 0.261 0.000 1.084 412 T CA -1.185 61.046 62.100 0.219 0.000 1.008 412 T CB 2.119 71.111 68.868 0.205 0.000 1.170 412 T HN 0.633 nan 8.240 nan 0.000 0.509 413 R N 1.299 121.924 120.500 0.209 0.000 2.502 413 R HA 0.360 4.554 4.340 -0.243 0.000 0.300 413 R C 0.426 176.844 176.300 0.197 0.000 0.984 413 R CA -0.570 55.633 56.100 0.172 0.000 0.882 413 R CB 1.656 32.038 30.300 0.137 0.000 1.180 413 R HN 0.885 nan 8.270 nan 0.000 0.444 414 E N 1.201 121.505 120.200 0.174 0.000 2.347 414 E HA 0.045 4.249 4.350 -0.243 0.000 0.196 414 E C 0.569 177.274 176.600 0.175 0.000 1.008 414 E CA 0.718 57.217 56.400 0.164 0.000 0.852 414 E CB 0.186 29.971 29.700 0.142 0.000 0.783 414 E HN 0.906 nan 8.360 nan 0.000 0.505 415 G N 1.528 110.431 108.800 0.173 0.000 2.707 415 G HA2 -0.176 3.639 3.960 -0.243 0.000 0.686 415 G HA3 -0.176 3.639 3.960 -0.243 0.000 0.686 415 G C -1.337 173.642 174.900 0.132 0.000 1.315 415 G CA -0.310 44.892 45.100 0.171 0.000 0.832 415 G HN 0.128 nan 8.290 nan 0.000 0.573 416 D N -0.729 119.731 120.400 0.098 0.000 2.646 416 D HA 0.579 5.073 4.640 -0.243 0.000 0.245 416 D C 1.669 177.967 176.300 -0.003 0.000 1.099 416 D CA 0.261 54.288 54.000 0.045 0.000 0.849 416 D CB 1.810 42.629 40.800 0.031 0.000 1.448 416 D HN 0.824 nan 8.370 nan 0.000 0.489 417 S N 1.615 117.316 115.700 0.001 0.000 2.442 417 S HA -0.169 4.155 4.470 -0.243 0.000 0.236 417 S C 1.498 176.074 174.600 -0.040 0.000 1.007 417 S CA 1.390 59.585 58.200 -0.008 0.000 0.965 417 S CB -0.318 62.885 63.200 0.004 0.000 0.773 417 S HN 0.393 nan 8.310 nan 0.000 0.504 418 S N 0.046 115.707 115.700 -0.066 0.000 2.593 418 S HA 0.316 4.640 4.470 -0.243 0.000 0.217 418 S C 0.213 174.717 174.600 -0.159 0.000 0.966 418 S CA -0.363 57.779 58.200 -0.096 0.000 0.914 418 S CB -0.094 63.049 63.200 -0.094 0.000 0.776 418 S HN 0.302 nan 8.310 nan 0.000 0.523 419 V N 2.285 122.084 119.914 -0.191 0.000 2.340 419 V HA 0.659 4.633 4.120 -0.243 0.000 0.277 419 V C 0.430 176.420 176.094 -0.174 0.000 1.017 419 V CA -1.042 61.091 62.300 -0.278 0.000 0.820 419 V CB 0.399 31.892 31.823 -0.550 0.000 1.028 419 V HN 0.518 nan 8.190 nan 0.000 0.436 420 A N 4.284 127.022 122.820 -0.137 0.000 2.567 420 A HA 0.261 4.435 4.320 -0.243 0.000 0.240 420 A C 1.231 178.764 177.584 -0.084 0.000 1.053 420 A CA 0.509 52.495 52.037 -0.085 0.000 0.755 420 A CB -0.359 18.598 19.000 -0.071 0.000 0.978 420 A HN 1.075 nan 8.150 nan 0.000 0.507 421 N N -0.429 118.260 118.700 -0.018 0.000 2.753 421 N HA -0.183 4.411 4.740 -0.243 0.000 0.251 421 N C 0.371 175.907 175.510 0.044 0.000 1.097 421 N CA 1.363 54.432 53.050 0.031 0.000 0.786 421 N CB -2.066 36.450 38.487 0.049 0.000 1.137 421 N HN 1.115 nan 8.380 nan 0.000 0.566 422 S N -0.602 115.102 115.700 0.006 0.000 2.600 422 S HA 0.660 4.984 4.470 -0.243 0.000 0.265 422 S C 0.917 175.609 174.600 0.155 0.000 1.325 422 S CA 0.308 58.556 58.200 0.081 0.000 1.002 422 S CB 2.050 65.301 63.200 0.086 0.000 0.921 422 S HN 1.162 nan 8.310 nan 0.000 0.554 423 G N -0.230 108.682 108.800 0.186 0.000 2.528 423 G HA2 0.449 4.264 3.960 -0.243 0.000 0.681 423 G HA3 0.449 4.264 3.960 -0.243 0.000 0.681 423 G C -1.418 173.440 174.900 -0.070 0.000 1.340 423 G CA -0.507 44.680 45.100 0.145 0.000 0.855 423 G HN 1.864 nan 8.290 nan 0.000 0.649 424 L N -1.568 119.680 121.223 0.042 0.000 2.720 424 L HA 1.076 5.270 4.340 -0.243 0.000 0.261 424 L C -0.247 176.694 176.870 0.119 0.000 1.046 424 L CA -0.778 54.024 54.840 -0.064 0.000 0.886 424 L CB 1.434 43.434 42.059 -0.098 0.000 1.493 424 L HN 2.394 nan 8.230 nan 0.000 0.407 425 A N 0.591 123.396 122.820 -0.026 0.000 2.385 425 A HA 0.980 5.154 4.320 -0.243 0.000 0.290 425 A C -0.639 176.697 177.584 -0.413 0.000 1.094 425 A CA 0.116 51.944 52.037 -0.347 0.000 0.729 425 A CB 1.050 19.437 19.000 -1.021 0.000 1.194 425 A HN 1.576 nan 8.150 nan 0.000 0.442 426 A N 2.521 124.966 122.820 -0.623 0.000 2.337 426 A HA 0.872 5.046 4.320 -0.243 0.000 0.329 426 A C -0.842 176.277 177.584 -0.776 0.000 1.146 426 A CA -0.431 51.151 52.037 -0.758 0.000 0.800 426 A CB 0.841 19.100 19.000 -1.235 0.000 1.220 426 A HN 0.892 nan 8.150 nan 0.000 0.472 427 L N 2.612 123.545 121.223 -0.484 0.000 2.431 427 L HA 0.668 4.862 4.340 -0.243 0.000 0.266 427 L C -0.798 175.944 176.870 -0.214 0.000 0.978 427 L CA -0.564 54.084 54.840 -0.320 0.000 0.822 427 L CB 2.044 44.032 42.059 -0.118 0.000 1.310 427 L HN 0.818 nan 8.230 nan 0.000 0.409 428 I N -0.762 119.736 120.570 -0.120 0.000 2.828 428 I HA 0.811 4.835 4.170 -0.243 0.000 0.302 428 I C -0.800 175.359 176.117 0.071 0.000 1.101 428 I CA -0.521 60.769 61.300 -0.017 0.000 1.031 428 I CB 2.521 40.533 38.000 0.020 0.000 1.231 428 I HN 0.483 nan 8.210 nan 0.000 0.427 429 T N 1.355 115.982 114.554 0.122 0.000 2.993 429 T HA 0.264 4.468 4.350 -0.243 0.000 0.312 429 T C -0.239 174.666 174.700 0.340 0.000 1.115 429 T CA -0.452 61.769 62.100 0.202 0.000 1.027 429 T CB 1.408 70.363 68.868 0.145 0.000 1.116 429 T HN 0.870 nan 8.240 nan 0.000 0.464 430 D N 2.490 123.140 120.400 0.417 0.000 2.340 430 D HA 0.257 4.752 4.640 -0.243 0.000 0.220 430 D C 0.937 177.476 176.300 0.398 0.000 1.039 430 D CA 0.014 54.366 54.000 0.588 0.000 0.866 430 D CB 0.194 41.325 40.800 0.553 0.000 0.913 430 D HN 0.641 nan 8.370 nan 0.000 0.523 431 G N -0.271 108.693 108.800 0.272 0.000 3.195 431 G HA2 0.498 4.313 3.960 -0.243 0.000 0.217 431 G HA3 0.498 4.313 3.960 -0.243 0.000 0.217 431 G C -2.793 172.185 174.900 0.129 0.000 1.166 431 G CA -1.130 44.072 45.100 0.170 0.000 0.812 431 G HN -0.068 nan 8.290 nan 0.000 0.617 432 P HA 0.252 nan 4.420 nan 0.000 0.269 432 P C 0.525 177.868 177.300 0.072 0.000 1.217 432 P CA 0.215 63.361 63.100 0.077 0.000 0.783 432 P CB 0.520 32.263 31.700 0.073 0.000 0.898 433 G N -0.221 108.615 108.800 0.060 0.000 2.563 433 G HA2 0.589 4.403 3.960 -0.243 0.000 0.283 433 G HA3 0.589 4.403 3.960 -0.243 0.000 0.283 433 G C -0.013 174.901 174.900 0.024 0.000 1.309 433 G CA -0.081 45.051 45.100 0.052 0.000 1.022 433 G HN 0.779 nan 8.290 nan 0.000 0.501 434 G N -2.293 106.519 108.800 0.021 0.000 2.344 434 G HA2 0.626 4.441 3.960 -0.243 0.000 0.282 434 G HA3 0.626 4.441 3.960 -0.243 0.000 0.282 434 G C -1.135 173.704 174.900 -0.101 0.000 1.281 434 G CA 0.277 45.361 45.100 -0.026 0.000 0.877 434 G HN 1.756 nan 8.290 nan 0.000 0.494 435 A N -0.590 122.097 122.820 -0.221 0.000 2.479 435 A HA 0.955 5.129 4.320 -0.243 0.000 0.296 435 A C -0.653 176.770 177.584 -0.269 0.000 1.121 435 A CA -0.419 51.374 52.037 -0.406 0.000 0.743 435 A CB 2.190 20.773 19.000 -0.696 0.000 1.323 435 A HN 0.929 nan 8.150 nan 0.000 0.415 436 K N 0.621 120.878 120.400 -0.239 0.000 2.550 436 K HA 0.355 4.530 4.320 -0.243 0.000 0.252 436 K C -1.182 175.345 176.600 -0.121 0.000 0.943 436 K CA -0.540 55.651 56.287 -0.160 0.000 0.806 436 K CB 1.746 34.160 32.500 -0.144 0.000 1.289 436 K HN 0.780 nan 8.250 nan 0.000 0.435 437 R N 3.935 124.375 120.500 -0.100 0.000 2.265 437 R HA 0.398 4.592 4.340 -0.243 0.000 0.314 437 R C -0.305 176.016 176.300 0.035 0.000 1.053 437 R CA 0.082 56.175 56.100 -0.010 0.000 0.931 437 R CB 0.829 31.134 30.300 0.008 0.000 1.024 437 R HN 0.501 nan 8.270 nan 0.000 0.457 438 M N 2.304 121.972 119.600 0.112 0.000 2.550 438 M HA 0.246 4.580 4.480 -0.243 0.000 0.292 438 M C -1.285 174.945 176.300 -0.117 0.000 1.221 438 M CA -1.080 54.100 55.300 -0.199 0.000 0.873 438 M CB 2.345 34.660 32.600 -0.476 0.000 1.727 438 M HN 0.421 nan 8.290 nan 0.000 0.459 439 Y N 1.462 121.385 120.300 -0.628 0.000 2.327 439 Y HA 0.459 4.854 4.550 -0.259 0.000 0.336 439 Y C 0.361 176.000 175.900 -0.435 0.000 1.035 439 Y CA -0.395 57.095 58.100 -1.016 0.000 1.165 439 Y CB 1.032 38.559 38.460 -1.555 0.000 1.181 439 Y HN 0.415 nan 8.280 nan 0.000 0.494 440 V N 2.515 121.917 119.914 -0.854 0.000 3.477 440 V HA 0.679 4.654 4.120 -0.243 0.000 0.297 440 V C 0.441 176.182 176.094 -0.587 0.000 1.433 440 V CA 0.197 62.197 62.300 -0.499 0.000 1.052 440 V CB -0.343 31.267 31.823 -0.354 0.000 0.895 440 V HN 1.345 nan 8.190 nan 0.000 0.438 441 G N 0.987 109.013 108.800 -1.290 0.000 2.911 441 G HA2 -0.138 3.676 3.960 -0.243 0.000 0.686 441 G HA3 -0.138 3.676 3.960 -0.243 0.000 0.686 441 G C -0.044 174.611 174.900 -0.408 0.000 1.136 441 G CA -0.023 44.627 45.100 -0.751 0.000 0.764 441 G HN 0.437 nan 8.290 nan 0.000 0.626 442 R N 0.843 121.260 120.500 -0.139 0.000 2.193 442 R HA -0.102 4.092 4.340 -0.243 0.000 0.229 442 R C 2.772 179.068 176.300 -0.007 0.000 1.110 442 R CA 2.058 58.152 56.100 -0.010 0.000 0.988 442 R CB -0.059 30.303 30.300 0.102 0.000 0.871 442 R HN 0.709 nan 8.270 nan 0.000 0.458 443 Q N -0.429 119.372 119.800 0.001 0.000 2.488 443 Q HA -0.102 4.093 4.340 -0.243 0.000 0.211 443 Q C 0.094 176.118 176.000 0.040 0.000 0.967 443 Q CA 0.991 56.812 55.803 0.030 0.000 0.926 443 Q CB 0.005 28.771 28.738 0.046 0.000 0.992 443 Q HN 0.336 nan 8.270 nan 0.000 0.506 444 N N 0.898 119.605 118.700 0.011 0.000 2.214 444 N HA 0.221 4.815 4.740 -0.243 0.000 0.214 444 N C -0.150 175.342 175.510 -0.030 0.000 1.132 444 N CA 0.412 53.493 53.050 0.053 0.000 0.856 444 N CB 0.706 39.253 38.487 0.099 0.000 1.020 444 N HN 0.277 nan 8.380 nan 0.000 0.509 445 A N 0.143 122.939 122.820 -0.040 0.000 2.565 445 A HA 0.393 4.567 4.320 -0.243 0.000 0.237 445 A C 1.478 179.049 177.584 -0.020 0.000 1.053 445 A CA 0.961 52.972 52.037 -0.044 0.000 0.755 445 A CB -0.309 18.687 19.000 -0.008 0.000 0.980 445 A HN 0.452 nan 8.150 nan 0.000 0.506 446 G N 1.407 110.183 108.800 -0.039 0.000 2.184 446 G HA2 -0.226 3.588 3.960 -0.243 0.000 0.264 446 G HA3 -0.226 3.588 3.960 -0.243 0.000 0.264 446 G C 0.041 174.947 174.900 0.009 0.000 0.975 446 G CA 0.716 45.806 45.100 -0.016 0.000 0.642 446 G HN 0.925 nan 8.290 nan 0.000 0.536 447 E N 0.355 120.565 120.200 0.016 0.000 2.319 447 E HA 0.505 4.709 4.350 -0.243 0.000 0.268 447 E C -0.119 176.575 176.600 0.157 0.000 1.050 447 E CA -0.179 56.300 56.400 0.133 0.000 0.878 447 E CB 0.776 30.663 29.700 0.311 0.000 1.066 447 E HN 0.101 nan 8.360 nan 0.000 0.406 448 T N 2.140 116.842 114.554 0.248 0.000 2.743 448 T HA 0.218 4.423 4.350 -0.243 0.000 0.293 448 T C -1.057 173.954 174.700 0.519 0.000 0.945 448 T CA -0.475 61.780 62.100 0.260 0.000 1.030 448 T CB 0.119 69.079 68.868 0.154 0.000 0.912 448 T HN 0.233 nan 8.240 nan 0.000 0.483 449 W N 3.005 124.395 121.300 0.150 0.000 2.627 449 W HA 0.535 5.062 4.660 -0.221 0.000 0.339 449 W C 0.428 177.178 176.519 0.384 0.000 1.058 449 W CA -1.117 56.379 57.345 0.251 0.000 1.223 449 W CB 0.739 30.365 29.460 0.277 0.000 1.389 449 W HN 0.819 nan 8.180 nan 0.000 0.541 450 H N -1.392 117.881 119.070 0.339 0.000 2.928 450 H HA 0.415 4.824 4.556 -0.244 0.000 0.371 450 H C -1.087 174.234 175.328 -0.011 0.000 1.186 450 H CA -1.115 55.077 56.048 0.240 0.000 1.134 450 H CB 1.812 31.628 29.762 0.091 0.000 1.824 450 H HN 0.149 nan 8.280 nan 0.000 0.554 451 D N 2.199 122.338 120.400 -0.435 0.000 2.342 451 D HA -0.023 4.471 4.640 -0.243 0.000 0.260 451 D C 0.917 176.814 176.300 -0.672 0.000 1.278 451 D CA -0.053 53.493 54.000 -0.757 0.000 0.910 451 D CB 0.338 40.763 40.800 -0.624 0.000 1.079 451 D HN 0.667 nan 8.370 nan 0.000 0.496 452 I N 3.018 123.153 120.570 -0.724 0.000 2.567 452 I HA -0.244 3.780 4.170 -0.243 0.000 0.257 452 I C 1.897 177.843 176.117 -0.284 0.000 1.184 452 I CA 1.286 62.273 61.300 -0.522 0.000 1.451 452 I CB 0.145 37.872 38.000 -0.455 0.000 1.089 452 I HN 0.507 nan 8.210 nan 0.000 0.441 453 T N -2.506 111.883 114.554 -0.274 0.000 3.023 453 T HA 0.088 4.292 4.350 -0.243 0.000 0.266 453 T C 1.643 176.269 174.700 -0.123 0.000 1.093 453 T CA 0.760 62.756 62.100 -0.174 0.000 1.129 453 T CB -0.020 68.748 68.868 -0.166 0.000 0.899 453 T HN 0.536 nan 8.240 nan 0.000 0.491 454 G N 1.476 110.193 108.800 -0.139 0.000 2.176 454 G HA2 -0.313 3.502 3.960 -0.243 0.000 0.253 454 G HA3 -0.313 3.502 3.960 -0.243 0.000 0.253 454 G C 0.941 175.809 174.900 -0.053 0.000 0.979 454 G CA 0.341 45.400 45.100 -0.069 0.000 0.641 454 G HN 0.495 nan 8.290 nan 0.000 0.530 455 N N 0.214 118.869 118.700 -0.076 0.000 2.244 455 N HA -0.013 4.582 4.740 -0.243 0.000 0.183 455 N C 1.176 176.671 175.510 -0.024 0.000 1.016 455 N CA 1.015 54.039 53.050 -0.043 0.000 0.866 455 N CB -0.040 38.417 38.487 -0.050 0.000 0.980 455 N HN 0.585 nan 8.380 nan 0.000 0.430 456 R N -0.229 120.245 120.500 -0.043 0.000 2.599 456 R HA 0.258 4.452 4.340 -0.243 0.000 0.295 456 R C 0.709 177.021 176.300 0.020 0.000 0.963 456 R CA -0.224 55.881 56.100 0.008 0.000 0.883 456 R CB 1.582 31.920 30.300 0.062 0.000 1.171 456 R HN 0.071 nan 8.270 nan 0.000 0.450 457 S N 0.519 116.243 115.700 0.040 0.000 2.503 457 S HA -0.011 4.313 4.470 -0.243 0.000 0.215 457 S C 0.569 175.215 174.600 0.075 0.000 1.003 457 S CA -0.098 58.133 58.200 0.052 0.000 0.910 457 S CB 0.200 63.421 63.200 0.034 0.000 0.790 457 S HN 0.629 nan 8.310 nan 0.000 0.514 458 E N 3.123 123.370 120.200 0.078 0.000 2.229 458 E HA 0.369 4.573 4.350 -0.243 0.000 0.283 458 E C -2.542 174.153 176.600 0.159 0.000 1.030 458 E CA -2.294 54.153 56.400 0.079 0.000 0.836 458 E CB 0.668 30.378 29.700 0.016 0.000 1.068 458 E HN 0.236 nan 8.360 nan 0.000 0.401 459 P HA 0.135 nan 4.420 nan 0.000 0.276 459 P C -1.222 176.165 177.300 0.144 0.000 1.261 459 P CA -0.503 62.732 63.100 0.225 0.000 0.800 459 P CB 0.815 32.621 31.700 0.178 0.000 1.066 460 V N 0.596 120.599 119.914 0.148 0.000 2.735 460 V HA 0.322 4.296 4.120 -0.243 0.000 0.310 460 V C -0.241 175.820 176.094 -0.055 0.000 1.061 460 V CA -0.742 61.526 62.300 -0.054 0.000 0.913 460 V CB 2.351 33.994 31.823 -0.301 0.000 1.005 460 V HN 0.192 nan 8.190 nan 0.000 0.428 461 V N 5.203 125.038 119.914 -0.132 0.000 2.398 461 V HA 0.418 4.392 4.120 -0.243 0.000 0.286 461 V C -0.034 175.927 176.094 -0.222 0.000 1.026 461 V CA -0.619 61.608 62.300 -0.122 0.000 0.868 461 V CB 1.567 33.347 31.823 -0.072 0.000 0.982 461 V HN 0.569 nan 8.190 nan 0.000 0.443 462 I N 5.653 126.059 120.570 -0.274 0.000 2.471 462 I HA 0.147 4.171 4.170 -0.243 0.000 0.286 462 I C 0.711 176.729 176.117 -0.165 0.000 1.079 462 I CA -0.051 61.061 61.300 -0.313 0.000 1.398 462 I CB 0.400 38.130 38.000 -0.449 0.000 1.403 462 I HN 0.839 nan 8.210 nan 0.000 0.530 463 N N 4.414 123.047 118.700 -0.111 0.000 2.317 463 N HA -0.030 4.564 4.740 -0.243 0.000 0.245 463 N C 0.985 176.491 175.510 -0.007 0.000 1.294 463 N CA 0.161 53.186 53.050 -0.043 0.000 0.924 463 N CB 0.217 38.697 38.487 -0.012 0.000 1.186 463 N HN 0.546 nan 8.380 nan 0.000 0.495 464 S N -1.415 114.292 115.700 0.012 0.000 2.440 464 S HA -0.169 4.155 4.470 -0.243 0.000 0.238 464 S C 1.244 175.889 174.600 0.074 0.000 1.010 464 S CA 1.154 59.372 58.200 0.030 0.000 0.972 464 S CB -0.374 62.841 63.200 0.025 0.000 0.774 464 S HN 0.682 nan 8.310 nan 0.000 0.501 465 E N 0.993 121.274 120.200 0.135 0.000 2.442 465 E HA 0.306 4.510 4.350 -0.243 0.000 0.195 465 E C 1.297 178.086 176.600 0.315 0.000 1.030 465 E CA 0.631 57.187 56.400 0.261 0.000 0.869 465 E CB -0.090 29.828 29.700 0.363 0.000 0.857 465 E HN 0.701 nan 8.360 nan 0.000 0.505 466 G N -0.440 108.440 108.800 0.133 0.000 2.144 466 G HA2 -0.212 3.602 3.960 -0.243 0.000 0.218 466 G HA3 -0.212 3.602 3.960 -0.243 0.000 0.218 466 G C -0.518 174.227 174.900 -0.259 0.000 0.988 466 G CA -0.097 44.923 45.100 -0.133 0.000 0.659 466 G HN 0.078 nan 8.290 nan 0.000 0.522 467 W N 0.003 121.260 121.300 -0.072 0.000 2.570 467 W HA 0.700 5.336 4.660 -0.039 0.000 0.337 467 W C 0.533 176.916 176.519 -0.226 0.000 1.067 467 W CA 0.080 57.380 57.345 -0.075 0.000 1.229 467 W CB 2.077 31.529 29.460 -0.013 0.000 1.355 467 W HN 0.568 nan 8.180 nan 0.000 0.555 468 G N 0.845 109.597 108.800 -0.080 0.000 2.612 468 G HA2 0.476 4.291 3.960 -0.243 0.000 0.298 468 G HA3 0.476 4.291 3.960 -0.243 0.000 0.298 468 G C -1.855 172.582 174.900 -0.772 0.000 1.336 468 G CA -0.817 43.934 45.100 -0.583 0.000 0.953 468 G HN 0.394 nan 8.290 nan 0.000 0.482 469 E N 1.172 120.904 120.200 -0.779 0.000 2.055 469 E HA 0.450 4.654 4.350 -0.243 0.000 0.274 469 E C -1.020 175.131 176.600 -0.749 0.000 0.949 469 E CA -0.510 55.551 56.400 -0.566 0.000 0.775 469 E CB 0.543 30.068 29.700 -0.292 0.000 1.097 469 E HN 0.220 nan 8.360 nan 0.000 0.404 470 F N 2.700 122.453 119.950 -0.330 0.000 2.425 470 F HA 0.384 4.771 4.527 -0.233 0.000 0.331 470 F C 0.849 176.463 175.800 -0.309 0.000 1.085 470 F CA -0.542 57.228 58.000 -0.384 0.000 1.028 470 F CB 1.132 39.886 39.000 -0.411 0.000 1.177 470 F HN 0.413 nan 8.300 nan 0.000 0.487 471 H N 0.376 119.519 119.070 0.122 0.000 2.710 471 H HA 0.776 5.185 4.556 -0.244 0.000 0.361 471 H C -1.178 174.268 175.328 0.196 0.000 1.175 471 H CA -0.951 55.173 56.048 0.127 0.000 1.206 471 H CB 2.639 32.455 29.762 0.090 0.000 1.750 471 H HN 0.454 nan 8.280 nan 0.000 0.553 472 V N 2.314 122.357 119.914 0.215 0.000 2.891 472 V HA 0.144 4.118 4.120 -0.243 0.000 0.304 472 V C -1.008 175.149 176.094 0.105 0.000 1.171 472 V CA -0.853 61.527 62.300 0.134 0.000 0.943 472 V CB 2.184 34.050 31.823 0.071 0.000 1.037 472 V HN 0.731 nan 8.190 nan 0.000 0.427 473 N N 2.919 121.670 118.700 0.085 0.000 2.424 473 N HA 0.378 4.972 4.740 -0.243 0.000 0.257 473 N C 0.406 175.964 175.510 0.080 0.000 1.250 473 N CA 0.533 53.628 53.050 0.075 0.000 0.946 473 N CB 1.036 39.559 38.487 0.061 0.000 1.175 473 N HN 0.976 nan 8.380 nan 0.000 0.477 474 G N -1.226 107.619 108.800 0.076 0.000 2.353 474 G HA2 0.336 4.150 3.960 -0.243 0.000 0.239 474 G HA3 0.336 4.150 3.960 -0.243 0.000 0.239 474 G C 0.883 175.855 174.900 0.121 0.000 1.295 474 G CA 0.105 45.256 45.100 0.085 0.000 0.884 474 G HN 0.806 nan 8.290 nan 0.000 0.537 475 G N 0.222 109.133 108.800 0.185 0.000 2.390 475 G HA2 -0.044 3.770 3.960 -0.243 0.000 0.299 475 G HA3 -0.044 3.770 3.960 -0.243 0.000 0.299 475 G C 0.469 175.564 174.900 0.326 0.000 1.002 475 G CA 1.045 46.356 45.100 0.353 0.000 0.979 475 G HN 1.314 nan 8.290 nan 0.000 0.513 476 S N -2.358 113.456 115.700 0.190 0.000 2.840 476 S HA 0.829 5.153 4.470 -0.243 0.000 0.307 476 S C -0.682 173.934 174.600 0.026 0.000 1.180 476 S CA 0.125 58.385 58.200 0.100 0.000 0.846 476 S CB 2.301 65.544 63.200 0.072 0.000 1.233 476 S HN 1.587 nan 8.310 nan 0.000 0.548 477 V N 1.091 120.991 119.914 -0.023 0.000 2.841 477 V HA 0.860 4.834 4.120 -0.243 0.000 0.310 477 V C -1.303 174.728 176.094 -0.105 0.000 1.090 477 V CA -0.102 62.154 62.300 -0.074 0.000 0.930 477 V CB 1.932 33.697 31.823 -0.097 0.000 1.014 477 V HN 0.835 nan 8.190 nan 0.000 0.425 478 S N 6.367 121.981 115.700 -0.143 0.000 2.538 478 S HA 0.729 5.053 4.470 -0.243 0.000 0.288 478 S C -0.869 173.539 174.600 -0.320 0.000 1.108 478 S CA -0.412 57.640 58.200 -0.248 0.000 0.971 478 S CB 1.508 64.591 63.200 -0.195 0.000 1.041 478 S HN 0.657 nan 8.310 nan 0.000 0.483 479 I N 3.412 123.721 120.570 -0.434 0.000 2.448 479 I HA 0.325 4.349 4.170 -0.243 0.000 0.281 479 I C -1.394 174.436 176.117 -0.478 0.000 1.027 479 I CA -0.549 60.526 61.300 -0.374 0.000 1.111 479 I CB 0.864 38.695 38.000 -0.282 0.000 1.236 479 I HN 0.557 nan 8.210 nan 0.000 0.452 480 Y N 5.794 125.964 120.300 -0.217 0.000 2.304 480 Y HA 0.563 4.975 4.550 -0.231 0.000 0.328 480 Y C 0.449 176.168 175.900 -0.302 0.000 1.123 480 Y CA -0.548 57.485 58.100 -0.112 0.000 1.218 480 Y CB 1.418 40.027 38.460 0.248 0.000 1.207 480 Y HN 0.343 nan 8.280 nan 0.000 0.495 481 V N 0.022 119.691 119.914 -0.407 0.000 3.159 481 V HA 0.521 4.496 4.120 -0.243 0.000 0.308 481 V C -0.755 174.871 176.094 -0.779 0.000 1.190 481 V CA -1.563 60.176 62.300 -0.934 0.000 1.037 481 V CB 1.726 32.815 31.823 -1.223 0.000 1.060 481 V HN 0.624 nan 8.190 nan 0.000 0.437 482 Q N 1.878 121.101 119.800 -0.962 0.000 2.283 482 Q HA 0.182 4.376 4.340 -0.243 0.000 0.301 482 Q C 0.020 175.994 176.000 -0.043 0.000 1.063 482 Q CA 0.672 56.232 55.803 -0.404 0.000 0.952 482 Q CB 0.442 29.098 28.738 -0.137 0.000 1.166 482 Q HN 0.849 nan 8.270 nan 0.000 0.381 483 R N 0.000 120.530 120.500 0.051 0.000 2.786 483 R HA 0.000 4.194 4.340 -0.243 0.000 0.208 483 R CA 0.000 56.039 56.100 -0.102 0.000 0.921 483 R CB 0.000 30.252 30.300 -0.080 0.000 0.687 483 R HN 0.000 nan 8.270 nan 0.000 0.535