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 3n99_1_T DATA FIRST_RESID 0 DATA SEQUENCE HMRTNKDRLV RISVVGEIAP AKMRSPYSVT TEGTVRVIPV LGGITYNVKV DATA SEQUENCE GDSAYGWAGD HVEPGVSVMA RRKEEEIPLM TLSCIGNEVI VMSGDAKGSR DATA SEQUENCE GFVTGKHGGV NHVLVHFEEE VLGKLMVGDK ILIKAWGQGL KLLDHPDVKV DATA SEQUENCE MNIDPDLFEK LGIQEKNGKI HVPVVAKIPA HMMGSGIGAS SSASTDYDIM DATA SEQUENCE ASNPEDLGVA DLKLGDIVAI QDHDNSYGVG KYRKGAVSIG VVVHSACVSA DATA SEQUENCE GHGPGVVVIM TGDESKILPE EVERANISDY LV 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.357 175.328 0.049 0.000 0.993 0 H CA 0.000 56.060 56.048 0.020 0.000 1.023 0 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 1 M N 2.270 121.901 119.600 0.051 0.000 2.364 1 M HA 0.445 4.925 4.480 0.000 0.000 0.334 1 M C -0.556 175.787 176.300 0.072 0.000 1.107 1 M CA -0.723 54.605 55.300 0.047 0.000 0.988 1 M CB 2.029 34.740 32.600 0.185 0.000 1.673 1 M HN 0.132 nan 8.290 nan 0.000 0.441 2 R N 1.540 122.067 120.500 0.045 0.000 2.389 2 R HA 0.325 4.665 4.340 0.000 0.000 0.295 2 R C -0.160 176.163 176.300 0.038 0.000 1.075 2 R CA 0.070 56.188 56.100 0.031 0.000 1.005 2 R CB 0.618 30.919 30.300 0.003 0.000 0.987 2 R HN 0.704 nan 8.270 nan 0.000 0.452 3 T N -1.324 113.244 114.554 0.024 0.000 2.887 3 T HA 0.176 4.526 4.350 0.000 0.000 0.292 3 T C 0.427 175.121 174.700 -0.010 0.000 1.087 3 T CA -1.137 60.958 62.100 -0.009 0.000 1.009 3 T CB 1.406 70.250 68.868 -0.040 0.000 1.203 3 T HN 0.603 nan 8.240 nan 0.000 0.518 4 N N 0.494 119.176 118.700 -0.030 0.000 2.389 4 N HA 0.007 4.747 4.740 0.000 0.000 0.237 4 N C 1.109 176.622 175.510 0.006 0.000 1.148 4 N CA -0.486 52.558 53.050 -0.010 0.000 0.854 4 N CB -0.124 38.352 38.487 -0.018 0.000 1.115 4 N HN 0.931 nan 8.380 nan 0.000 0.492 5 K N -0.017 120.389 120.400 0.010 0.000 2.147 5 K HA -0.134 4.186 4.320 0.000 0.000 0.205 5 K C 0.194 176.897 176.600 0.172 0.000 1.049 5 K CA 1.248 57.565 56.287 0.049 0.000 0.936 5 K CB -0.036 32.487 32.500 0.038 0.000 0.722 5 K HN -0.096 nan 8.250 nan 0.000 0.446 6 D N 1.149 121.627 120.400 0.130 0.000 2.312 6 D HA -0.056 4.584 4.640 0.000 0.000 0.211 6 D C 1.435 177.801 176.300 0.110 0.000 0.964 6 D CA 0.775 54.853 54.000 0.129 0.000 0.877 6 D CB 0.086 40.936 40.800 0.084 0.000 0.924 6 D HN 0.370 nan 8.370 nan 0.000 0.515 7 R N -0.227 120.328 120.500 0.091 0.000 2.317 7 R HA 0.216 4.556 4.340 0.000 0.000 0.208 7 R C 0.558 176.915 176.300 0.094 0.000 0.914 7 R CA -0.122 56.022 56.100 0.073 0.000 1.060 7 R CB 0.430 30.756 30.300 0.043 0.000 1.015 7 R HN 0.104 nan 8.270 nan 0.000 0.498 8 L N 1.250 122.563 121.223 0.150 0.000 2.439 8 L HA 0.169 4.509 4.340 0.000 0.000 0.269 8 L C 0.169 177.187 176.870 0.248 0.000 1.179 8 L CA -0.441 54.511 54.840 0.186 0.000 0.828 8 L CB 0.924 43.093 42.059 0.184 0.000 1.106 8 L HN -0.197 nan 8.230 nan 0.000 0.467 9 V N 3.108 123.142 119.914 0.199 0.000 2.407 9 V HA 0.329 4.449 4.120 0.000 0.000 0.278 9 V C 0.222 176.444 176.094 0.212 0.000 1.037 9 V CA -0.482 61.908 62.300 0.150 0.000 0.900 9 V CB 1.387 33.266 31.823 0.092 0.000 0.983 9 V HN 0.656 nan 8.190 nan 0.000 0.459 10 R N 4.563 125.127 120.500 0.106 0.000 2.338 10 R HA 0.767 5.107 4.340 0.000 0.000 0.317 10 R C -1.183 175.133 176.300 0.026 0.000 0.968 10 R CA -0.403 55.723 56.100 0.043 0.000 0.849 10 R CB 1.176 31.323 30.300 -0.254 0.000 1.128 10 R HN 0.776 nan 8.270 nan 0.000 0.448 11 I N 2.506 123.110 120.570 0.057 0.000 2.827 11 I HA 0.234 4.404 4.170 0.000 0.000 0.298 11 I C -0.760 175.382 176.117 0.043 0.000 1.235 11 I CA -0.658 60.667 61.300 0.042 0.000 1.021 11 I CB 2.458 40.489 38.000 0.052 0.000 1.259 11 I HN 0.825 nan 8.210 nan 0.000 0.427 12 S N 5.838 121.555 115.700 0.028 0.000 2.488 12 S HA 0.441 4.911 4.470 0.000 0.000 0.278 12 S C -0.602 174.020 174.600 0.035 0.000 1.259 12 S CA -0.561 57.656 58.200 0.029 0.000 1.061 12 S CB 0.823 64.034 63.200 0.019 0.000 0.910 12 S HN 0.351 nan 8.310 nan 0.000 0.491 13 V N 4.771 124.711 119.914 0.043 0.000 2.378 13 V HA 0.474 4.594 4.120 0.000 0.000 0.288 13 V C 0.189 176.307 176.094 0.040 0.000 1.016 13 V CA -0.736 61.591 62.300 0.044 0.000 0.840 13 V CB 1.448 33.304 31.823 0.054 0.000 0.994 13 V HN 0.949 nan 8.190 nan 0.000 0.431 14 V N 2.852 122.786 119.914 0.033 0.000 2.834 14 V HA 1.124 5.244 4.120 0.000 0.000 0.313 14 V C 0.354 176.465 176.094 0.029 0.000 1.060 14 V CA 0.150 62.467 62.300 0.029 0.000 0.989 14 V CB 1.344 33.179 31.823 0.021 0.000 1.041 14 V HN 0.978 nan 8.190 nan 0.000 0.459 15 G N 2.269 111.084 108.800 0.026 0.000 2.650 15 G HA2 0.721 4.681 3.960 0.000 0.000 0.310 15 G HA3 0.721 4.681 3.960 0.000 0.000 0.310 15 G C -1.362 173.544 174.900 0.010 0.000 1.270 15 G CA -0.159 44.953 45.100 0.020 0.000 0.810 15 G HN 1.258 nan 8.290 nan 0.000 0.493 16 E N -1.179 119.020 120.200 -0.003 0.000 2.390 16 E HA 0.531 4.881 4.350 0.000 0.000 0.277 16 E C -1.067 175.510 176.600 -0.038 0.000 0.939 16 E CA -1.011 55.380 56.400 -0.016 0.000 0.769 16 E CB 2.035 31.725 29.700 -0.016 0.000 1.251 16 E HN 0.435 nan 8.360 nan 0.000 0.450 17 I N 1.725 122.268 120.570 -0.044 0.000 2.668 17 I HA 0.148 4.318 4.170 0.000 0.000 0.285 17 I C 0.482 176.543 176.117 -0.095 0.000 1.168 17 I CA 0.036 61.294 61.300 -0.070 0.000 1.424 17 I CB 0.556 38.517 38.000 -0.066 0.000 1.377 17 I HN 0.628 nan 8.210 nan 0.000 0.560 18 A N 9.831 132.554 122.820 -0.162 0.000 2.340 18 A HA 0.559 4.879 4.320 0.000 0.000 0.268 18 A C -2.189 175.325 177.584 -0.116 0.000 1.100 18 A CA -1.342 50.586 52.037 -0.183 0.000 0.803 18 A CB -0.037 18.687 19.000 -0.460 0.000 1.043 18 A HN 0.472 nan 8.150 nan 0.000 0.488 19 P HA 0.280 nan 4.420 nan 0.000 0.274 19 P C -0.153 177.138 177.300 -0.016 0.000 1.246 19 P CA -0.053 63.028 63.100 -0.031 0.000 0.795 19 P CB 0.599 32.293 31.700 -0.009 0.000 1.006 20 A N 2.476 125.289 122.820 -0.013 0.000 2.546 20 A HA 0.121 4.441 4.320 0.000 0.000 0.243 20 A C 0.319 177.911 177.584 0.015 0.000 1.063 20 A CA 0.426 52.465 52.037 0.002 0.000 0.757 20 A CB -0.576 18.422 19.000 -0.004 0.000 0.991 20 A HN 0.433 nan 8.150 nan 0.000 0.503 21 K N 1.688 122.104 120.400 0.027 0.000 2.316 21 K HA 0.728 5.048 4.320 0.000 0.000 0.251 21 K C -1.092 175.499 176.600 -0.014 0.000 0.934 21 K CA -0.215 56.078 56.287 0.011 0.000 0.802 21 K CB 2.094 34.608 32.500 0.023 0.000 1.171 21 K HN 0.781 nan 8.250 nan 0.000 0.426 22 M N 2.298 121.883 119.600 -0.024 0.000 2.284 22 M HA 0.310 4.790 4.480 0.000 0.000 0.281 22 M C 0.336 176.615 176.300 -0.035 0.000 1.083 22 M CA -0.560 54.719 55.300 -0.034 0.000 0.965 22 M CB 2.332 34.913 32.600 -0.032 0.000 1.717 22 M HN 0.425 nan 8.290 nan 0.000 0.479 23 R N 0.318 120.794 120.500 -0.040 0.000 2.276 23 R HA 0.201 4.541 4.340 0.000 0.000 0.196 23 R C 0.472 176.760 176.300 -0.020 0.000 0.961 23 R CA 0.277 56.358 56.100 -0.031 0.000 1.024 23 R CB 0.660 30.937 30.300 -0.037 0.000 0.940 23 R HN 0.623 nan 8.270 nan 0.000 0.480 24 S N -0.322 115.365 115.700 -0.021 0.000 2.537 24 S HA 0.301 4.771 4.470 0.000 0.000 0.270 24 S C -2.203 172.359 174.600 -0.064 0.000 1.142 24 S CA -1.380 56.809 58.200 -0.018 0.000 0.870 24 S CB 2.032 65.255 63.200 0.038 0.000 1.112 24 S HN -0.167 nan 8.310 nan 0.000 0.466 25 P HA 0.002 nan 4.420 nan 0.000 0.218 25 P C -0.266 176.883 177.300 -0.252 0.000 1.149 25 P CA 1.073 64.015 63.100 -0.264 0.000 0.817 25 P CB -0.187 31.244 31.700 -0.448 0.000 0.785 26 Y N 0.103 120.406 120.300 0.005 0.000 2.308 26 Y HA 0.320 4.870 4.550 0.000 0.000 0.329 26 Y C 1.055 176.958 175.900 0.005 0.000 1.111 26 Y CA -0.631 57.474 58.100 0.008 0.000 1.179 26 Y CB 0.750 39.215 38.460 0.009 0.000 1.201 26 Y HN -0.226 nan 8.280 nan 0.000 0.483 27 S N 2.104 117.916 115.700 0.187 0.000 2.462 27 S HA 0.502 4.972 4.470 0.000 0.000 0.294 27 S C -0.653 174.006 174.600 0.099 0.000 1.144 27 S CA -0.857 57.408 58.200 0.110 0.000 1.088 27 S CB 1.032 64.283 63.200 0.085 0.000 1.009 27 S HN 0.349 nan 8.310 nan 0.000 0.484 28 V N 4.081 124.035 119.914 0.067 0.000 2.406 28 V HA 0.321 4.441 4.120 0.000 0.000 0.272 28 V C 1.049 177.172 176.094 0.048 0.000 1.043 28 V CA -0.678 61.648 62.300 0.044 0.000 0.915 28 V CB 0.853 32.697 31.823 0.035 0.000 0.988 28 V HN 1.036 nan 8.190 nan 0.000 0.466 29 T N 1.036 115.615 114.554 0.041 0.000 2.788 29 T HA 0.109 4.459 4.350 0.000 0.000 0.287 29 T C 1.465 176.195 174.700 0.050 0.000 1.007 29 T CA 0.230 62.360 62.100 0.049 0.000 1.005 29 T CB 1.019 69.912 68.868 0.042 0.000 1.012 29 T HN 0.830 nan 8.240 nan 0.000 0.530 30 T N -1.658 112.930 114.554 0.058 0.000 2.962 30 T HA -0.029 4.321 4.350 0.000 0.000 0.270 30 T C 1.205 175.929 174.700 0.039 0.000 1.088 30 T CA 0.909 63.042 62.100 0.056 0.000 1.127 30 T CB -0.447 68.457 68.868 0.061 0.000 0.883 30 T HN 0.672 nan 8.240 nan 0.000 0.493 31 E N 1.195 121.414 120.200 0.032 0.000 2.502 31 E HA 0.362 4.712 4.350 0.000 0.000 0.194 31 E C 1.502 178.109 176.600 0.013 0.000 1.062 31 E CA 0.444 56.857 56.400 0.021 0.000 0.867 31 E CB -0.538 29.173 29.700 0.019 0.000 0.888 31 E HN 0.632 nan 8.360 nan 0.000 0.510 32 G N 1.259 110.067 108.800 0.014 0.000 2.176 32 G HA2 -0.286 3.674 3.960 0.000 0.000 0.252 32 G HA3 -0.286 3.674 3.960 0.000 0.000 0.252 32 G C 0.413 175.303 174.900 -0.016 0.000 1.024 32 G CA 0.628 45.728 45.100 0.001 0.000 0.755 32 G HN 0.399 nan 8.290 nan 0.000 0.507 33 T N -2.858 111.688 114.554 -0.013 0.000 2.952 33 T HA 0.830 5.180 4.350 0.000 0.000 0.286 33 T C 0.285 174.961 174.700 -0.041 0.000 1.024 33 T CA -0.284 61.797 62.100 -0.032 0.000 1.029 33 T CB 2.581 71.442 68.868 -0.013 0.000 1.094 33 T HN 1.583 nan 8.240 nan 0.000 0.515 34 V N -0.646 119.216 119.914 -0.087 0.000 2.630 34 V HA 0.834 4.954 4.120 0.000 0.000 0.305 34 V C -0.423 175.698 176.094 0.045 0.000 1.046 34 V CA -1.240 61.011 62.300 -0.082 0.000 0.934 34 V CB 1.153 32.718 31.823 -0.429 0.000 1.003 34 V HN 1.019 nan 8.190 nan 0.000 0.451 35 R N 2.041 122.632 120.500 0.151 0.000 2.673 35 R HA 0.727 5.067 4.340 0.000 0.000 0.281 35 R C -1.661 174.768 176.300 0.215 0.000 0.991 35 R CA -0.826 55.374 56.100 0.166 0.000 0.896 35 R CB 2.729 33.093 30.300 0.107 0.000 1.201 35 R HN 0.660 nan 8.270 nan 0.000 0.457 36 V N 5.413 125.426 119.914 0.164 0.000 2.304 36 V HA 0.402 4.522 4.120 0.000 0.000 0.269 36 V C 0.047 176.175 176.094 0.057 0.000 1.036 36 V CA -0.259 62.086 62.300 0.074 0.000 0.840 36 V CB 0.184 32.013 31.823 0.009 0.000 1.036 36 V HN 0.565 nan 8.190 nan 0.000 0.466 37 I N 2.797 123.399 120.570 0.054 0.000 2.994 37 I HA 0.736 4.906 4.170 0.000 0.000 0.306 37 I C -2.885 173.257 176.117 0.043 0.000 1.195 37 I CA -2.836 58.498 61.300 0.057 0.000 1.001 37 I CB 2.363 40.410 38.000 0.078 0.000 1.244 37 I HN 0.249 nan 8.210 nan 0.000 0.437 38 P HA 0.249 nan 4.420 nan 0.000 0.269 38 P C -0.205 177.113 177.300 0.030 0.000 1.209 38 P CA -0.186 62.931 63.100 0.028 0.000 0.776 38 P CB 1.201 32.916 31.700 0.026 0.000 0.876 39 V N 1.294 121.218 119.914 0.017 0.000 7.035 39 V HA 0.365 4.485 4.120 0.000 0.000 0.234 39 V C 0.510 176.615 176.094 0.018 0.000 1.636 39 V CA -0.251 62.062 62.300 0.021 0.000 0.731 39 V CB -0.546 31.275 31.823 -0.002 0.000 1.817 39 V HN 0.382 nan 8.190 nan 0.000 0.333 40 L N -0.676 120.557 121.223 0.018 0.000 2.341 40 L HA 1.071 5.411 4.340 0.000 0.000 0.267 40 L C 0.394 177.317 176.870 0.088 0.000 1.022 40 L CA 0.059 54.933 54.840 0.056 0.000 0.844 40 L CB 0.098 42.200 42.059 0.071 0.000 1.436 40 L HN 1.097 nan 8.230 nan 0.000 0.483 41 G N -1.978 106.925 108.800 0.173 0.000 2.741 41 G HA2 0.401 4.361 3.960 0.000 0.000 0.222 41 G HA3 0.401 4.361 3.960 0.000 0.000 0.222 41 G C 0.307 175.188 174.900 -0.032 0.000 1.364 41 G CA -0.150 45.011 45.100 0.101 0.000 0.866 41 G HN 2.689 nan 8.290 nan 0.000 0.555 42 G N -1.709 107.035 108.800 -0.093 0.000 2.750 42 G HA2 0.155 4.115 3.960 0.000 0.000 0.228 42 G HA3 0.155 4.115 3.960 0.000 0.000 0.228 42 G C -0.018 174.782 174.900 -0.166 0.000 1.367 42 G CA 0.191 45.221 45.100 -0.117 0.000 0.871 42 G HN 1.762 nan 8.290 nan 0.000 0.560 43 I N 1.118 121.538 120.570 -0.249 0.000 2.297 43 I HA 0.363 4.533 4.170 0.000 0.000 0.291 43 I C 0.532 176.290 176.117 -0.598 0.000 1.033 43 I CA -0.295 60.762 61.300 -0.405 0.000 1.253 43 I CB 1.537 39.225 38.000 -0.520 0.000 1.396 43 I HN 0.424 nan 8.210 nan 0.000 0.476 44 T N 6.029 120.333 114.554 -0.417 0.000 2.733 44 T HA 0.216 4.566 4.350 0.000 0.000 0.294 44 T C 0.663 175.161 174.700 -0.337 0.000 0.956 44 T CA -0.133 61.763 62.100 -0.341 0.000 0.987 44 T CB 0.481 69.219 68.868 -0.217 0.000 0.920 44 T HN 0.319 nan 8.240 nan 0.000 0.470 45 Y N 2.146 122.412 120.300 -0.058 0.000 2.395 45 Y HA 0.024 4.574 4.550 0.000 0.000 0.293 45 Y C 2.177 178.054 175.900 -0.038 0.000 1.123 45 Y CA 0.400 58.478 58.100 -0.036 0.000 1.227 45 Y CB 0.121 38.567 38.460 -0.022 0.000 1.012 45 Y HN 0.596 nan 8.280 nan 0.000 0.552 46 N N -0.912 117.816 118.700 0.048 0.000 2.197 46 N HA 0.131 4.871 4.740 0.000 0.000 0.228 46 N C -0.987 174.432 175.510 -0.152 0.000 1.212 46 N CA 0.213 53.274 53.050 0.019 0.000 0.883 46 N CB 0.191 38.727 38.487 0.081 0.000 1.107 46 N HN -0.014 nan 8.380 nan 0.000 0.519 47 V N 1.332 121.085 119.914 -0.268 0.000 2.531 47 V HA 0.482 4.602 4.120 0.000 0.000 0.301 47 V C -0.365 175.643 176.094 -0.144 0.000 1.034 47 V CA -0.777 61.284 62.300 -0.400 0.000 0.865 47 V CB 1.690 33.057 31.823 -0.761 0.000 0.995 47 V HN 0.363 nan 8.190 nan 0.000 0.424 48 K N 2.651 123.037 120.400 -0.024 0.000 2.509 48 K HA 0.777 5.097 4.320 0.000 0.000 0.266 48 K C -1.010 175.626 176.600 0.060 0.000 0.987 48 K CA -0.953 55.370 56.287 0.061 0.000 0.868 48 K CB 2.281 34.865 32.500 0.141 0.000 1.421 48 K HN 0.277 nan 8.250 nan 0.000 0.444 49 V N 1.392 121.340 119.914 0.057 0.000 2.617 49 V HA 0.252 4.372 4.120 0.000 0.000 0.304 49 V C 1.091 177.174 176.094 -0.018 0.000 1.040 49 V CA 2.541 64.840 62.300 -0.001 0.000 1.149 49 V CB -0.108 31.683 31.823 -0.053 0.000 0.914 49 V HN 1.112 nan 8.190 nan 0.000 0.487 50 G N 4.473 113.270 108.800 -0.006 0.000 2.254 50 G HA2 -0.186 3.774 3.960 0.000 0.000 0.225 50 G HA3 -0.186 3.774 3.960 0.000 0.000 0.225 50 G C 0.037 174.968 174.900 0.053 0.000 1.003 50 G CA 0.148 45.247 45.100 -0.002 0.000 0.622 50 G HN 0.731 nan 8.290 nan 0.000 0.507 51 D N 0.788 121.252 120.400 0.105 0.000 2.360 51 D HA 0.483 5.123 4.640 0.000 0.000 0.242 51 D C 0.818 177.238 176.300 0.199 0.000 1.184 51 D CA 0.565 54.681 54.000 0.194 0.000 0.930 51 D CB 1.160 42.158 40.800 0.331 0.000 1.161 51 D HN 0.215 nan 8.370 nan 0.000 0.447 52 S N -0.393 115.440 115.700 0.222 0.000 2.560 52 S HA 0.211 4.681 4.470 0.000 0.000 0.284 52 S C 1.058 175.832 174.600 0.291 0.000 1.327 52 S CA -0.151 58.165 58.200 0.194 0.000 1.055 52 S CB 0.756 64.014 63.200 0.097 0.000 0.868 52 S HN 0.422 nan 8.310 nan 0.000 0.506 53 A N 4.456 127.385 122.820 0.181 0.000 2.119 53 A HA 0.186 4.506 4.320 0.000 0.000 0.217 53 A C 0.180 177.717 177.584 -0.079 0.000 1.153 53 A CA 0.823 52.875 52.037 0.026 0.000 0.692 53 A CB -0.282 18.616 19.000 -0.170 0.000 0.799 53 A HN 0.815 nan 8.150 nan 0.000 0.458 54 Y N -2.608 117.750 120.300 0.096 0.000 2.602 54 Y HA 0.513 5.063 4.550 0.000 0.000 0.330 54 Y C 1.501 177.314 175.900 -0.146 0.000 1.114 54 Y CA -0.140 57.971 58.100 0.019 0.000 1.182 54 Y CB 1.327 39.774 38.460 -0.022 0.000 1.305 54 Y HN 0.240 nan 8.280 nan 0.000 0.502 55 G N -0.802 108.014 108.800 0.027 0.000 2.176 55 G HA2 -0.278 3.682 3.960 0.000 0.000 0.253 55 G HA3 -0.278 3.682 3.960 0.000 0.000 0.253 55 G C -0.526 174.200 174.900 -0.290 0.000 0.979 55 G CA -0.387 44.601 45.100 -0.186 0.000 0.641 55 G HN 0.537 nan 8.290 nan 0.000 0.530 56 W N 0.517 121.846 121.300 0.048 0.000 2.316 56 W HA 0.667 5.327 4.660 0.000 0.000 0.321 56 W C 0.689 177.229 176.519 0.035 0.000 1.203 56 W CA -0.388 56.978 57.345 0.035 0.000 1.214 56 W CB 1.264 30.738 29.460 0.022 0.000 1.169 56 W HN 0.439 nan 8.180 nan 0.000 0.561 57 A N 3.261 126.248 122.820 0.278 0.000 3.037 57 A HA 0.596 4.916 4.320 0.000 0.000 0.272 57 A C 0.290 177.979 177.584 0.176 0.000 1.723 57 A CA 0.306 52.448 52.037 0.176 0.000 1.413 57 A CB -0.976 18.106 19.000 0.136 0.000 1.112 57 A HN 0.738 nan 8.150 nan 0.000 0.606 58 G N -0.231 108.674 108.800 0.175 0.000 2.623 58 G HA2 0.490 4.450 3.960 0.000 0.000 0.290 58 G HA3 0.490 4.450 3.960 0.000 0.000 0.290 58 G C -2.047 172.917 174.900 0.106 0.000 1.437 58 G CA -0.529 44.647 45.100 0.126 0.000 0.798 58 G HN 0.339 nan 8.290 nan 0.000 0.488 59 D N -1.638 118.814 120.400 0.087 0.000 2.649 59 D HA 0.524 5.164 4.640 0.000 0.000 0.249 59 D C 0.178 176.558 176.300 0.135 0.000 1.112 59 D CA -0.390 53.670 54.000 0.101 0.000 0.850 59 D CB 0.751 41.630 40.800 0.132 0.000 1.399 59 D HN 0.640 nan 8.370 nan 0.000 0.503 60 H N 0.661 119.697 119.070 -0.057 0.000 2.741 60 H HA -0.159 4.397 4.556 0.000 0.000 0.305 60 H C -0.321 174.912 175.328 -0.158 0.000 1.169 60 H CA 0.526 56.455 56.048 -0.199 0.000 1.144 60 H CB -1.410 28.206 29.762 -0.243 0.000 1.397 60 H HN 0.080 nan 8.280 nan 0.000 0.409 61 V N 0.714 120.631 119.914 0.006 0.000 2.655 61 V HA -0.013 4.107 4.120 0.000 0.000 0.300 61 V C 1.026 177.101 176.094 -0.030 0.000 1.044 61 V CA 0.468 62.745 62.300 -0.039 0.000 1.095 61 V CB 1.041 32.788 31.823 -0.125 0.000 0.952 61 V HN 0.348 nan 8.190 nan 0.000 0.485 62 E N 6.814 127.002 120.200 -0.019 0.000 2.134 62 E HA 0.328 4.678 4.350 0.000 0.000 0.278 62 E C -2.441 174.137 176.600 -0.036 0.000 0.959 62 E CA -1.866 54.547 56.400 0.021 0.000 0.783 62 E CB 1.509 31.262 29.700 0.088 0.000 1.095 62 E HN 0.515 nan 8.360 nan 0.000 0.399 63 P HA 0.031 nan 4.420 nan 0.000 0.271 63 P C 0.716 178.005 177.300 -0.019 0.000 1.218 63 P CA 0.456 63.524 63.100 -0.053 0.000 0.780 63 P CB 1.033 32.725 31.700 -0.013 0.000 0.901 64 G N 1.971 110.750 108.800 -0.036 0.000 2.556 64 G HA2 -0.224 3.736 3.960 0.000 0.000 0.283 64 G HA3 -0.224 3.736 3.960 0.000 0.000 0.283 64 G C -0.786 174.087 174.900 -0.046 0.000 1.177 64 G CA 0.074 45.166 45.100 -0.014 0.000 0.978 64 G HN 0.580 nan 8.290 nan 0.000 0.554 65 V N 1.207 121.131 119.914 0.016 0.000 2.370 65 V HA 0.598 4.718 4.120 0.000 0.000 0.283 65 V C 0.316 176.410 176.094 0.001 0.000 1.023 65 V CA 0.032 62.343 62.300 0.019 0.000 0.857 65 V CB 1.436 33.366 31.823 0.178 0.000 0.985 65 V HN 0.830 nan 8.190 nan 0.000 0.443 66 S N 4.097 119.756 115.700 -0.068 0.000 2.475 66 S HA 0.585 5.055 4.470 0.000 0.000 0.281 66 S C -0.222 174.258 174.600 -0.199 0.000 1.198 66 S CA -0.461 57.661 58.200 -0.130 0.000 1.063 66 S CB 1.480 64.555 63.200 -0.208 0.000 0.972 66 S HN 0.467 nan 8.310 nan 0.000 0.486 67 V N 5.552 125.381 119.914 -0.141 0.000 2.459 67 V HA 0.555 4.675 4.120 0.000 0.000 0.295 67 V C 0.089 176.126 176.094 -0.096 0.000 1.029 67 V CA -0.672 61.572 62.300 -0.095 0.000 0.874 67 V CB 1.281 33.107 31.823 0.004 0.000 0.985 67 V HN 0.960 nan 8.190 nan 0.000 0.438 68 M N 3.554 123.107 119.600 -0.079 0.000 2.796 68 M HA 0.980 5.460 4.480 0.000 0.000 0.303 68 M C -0.190 176.130 176.300 0.032 0.000 1.240 68 M CA -0.747 54.570 55.300 0.029 0.000 0.831 68 M CB 1.990 34.622 32.600 0.053 0.000 1.750 68 M HN 0.520 nan 8.290 nan 0.000 0.484 69 A N 0.736 123.587 122.820 0.051 0.000 2.351 69 A HA 0.417 4.738 4.320 0.000 0.000 0.257 69 A C 0.696 178.294 177.584 0.023 0.000 1.087 69 A CA -0.591 51.467 52.037 0.035 0.000 0.798 69 A CB 0.322 19.343 19.000 0.036 0.000 1.033 69 A HN 0.994 nan 8.150 nan 0.000 0.488 70 R N -0.021 120.489 120.500 0.017 0.000 2.189 70 R HA -0.023 4.317 4.340 0.000 0.000 0.223 70 R C 0.402 176.708 176.300 0.011 0.000 1.092 70 R CA 1.502 57.609 56.100 0.011 0.000 0.989 70 R CB -0.181 30.124 30.300 0.009 0.000 0.876 70 R HN 0.823 nan 8.270 nan 0.000 0.457 71 R N -1.574 118.935 120.500 0.014 0.000 2.709 71 R HA 0.191 4.531 4.340 0.000 0.000 0.270 71 R C -0.351 175.957 176.300 0.013 0.000 1.038 71 R CA -0.870 55.237 56.100 0.012 0.000 0.872 71 R CB 0.720 31.026 30.300 0.008 0.000 1.259 71 R HN -0.279 nan 8.270 nan 0.000 0.473 72 K N 0.589 120.995 120.400 0.010 0.000 2.113 72 K HA -0.204 4.116 4.320 0.000 0.000 0.208 72 K C 0.640 177.246 176.600 0.010 0.000 1.047 72 K CA 2.343 58.636 56.287 0.009 0.000 0.928 72 K CB 0.062 32.565 32.500 0.005 0.000 0.716 72 K HN 0.573 nan 8.250 nan 0.000 0.446 73 E N 0.739 120.945 120.200 0.010 0.000 2.265 73 E HA -0.144 4.206 4.350 0.000 0.000 0.196 73 E C 0.965 177.573 176.600 0.014 0.000 0.996 73 E CA 1.168 57.574 56.400 0.010 0.000 0.832 73 E CB 0.069 29.775 29.700 0.009 0.000 0.756 73 E HN 0.453 nan 8.360 nan 0.000 0.491 74 E N 0.052 120.262 120.200 0.016 0.000 2.479 74 E HA 0.019 4.369 4.350 0.000 0.000 0.193 74 E C 1.152 177.767 176.600 0.025 0.000 1.049 74 E CA -0.068 56.344 56.400 0.020 0.000 0.870 74 E CB 0.208 29.920 29.700 0.020 0.000 0.944 74 E HN 0.347 nan 8.360 nan 0.000 0.492 75 E N 0.890 121.104 120.200 0.024 0.000 2.047 75 E HA -0.147 4.203 4.350 0.000 0.000 0.191 75 E C 1.954 178.571 176.600 0.028 0.000 0.987 75 E CA 0.798 57.215 56.400 0.028 0.000 0.799 75 E CB 0.042 29.754 29.700 0.020 0.000 0.752 75 E HN 0.257 nan 8.360 nan 0.000 0.449 76 I N 1.548 122.131 120.570 0.023 0.000 2.127 76 I HA -0.210 3.960 4.170 0.000 0.000 0.241 76 I C -0.685 175.449 176.117 0.029 0.000 1.075 76 I CA 1.077 62.391 61.300 0.023 0.000 1.334 76 I CB -1.208 36.803 38.000 0.018 0.000 1.040 76 I HN 0.131 nan 8.210 nan 0.000 0.405 77 P HA -0.172 nan 4.420 nan 0.000 0.218 77 P C 1.903 179.227 177.300 0.041 0.000 1.149 77 P CA 1.225 64.345 63.100 0.033 0.000 0.817 77 P CB -0.082 31.637 31.700 0.031 0.000 0.785 78 L N -0.995 120.253 121.223 0.042 0.000 2.012 78 L HA -0.110 4.230 4.340 0.000 0.000 0.210 78 L C 2.281 179.185 176.870 0.057 0.000 1.073 78 L CA 2.185 57.055 54.840 0.050 0.000 0.748 78 L CB -1.175 40.916 42.059 0.052 0.000 0.891 78 L HN -0.172 nan 8.230 nan 0.000 0.431 79 M N -1.534 118.099 119.600 0.053 0.000 2.388 79 M HA -0.019 4.461 4.480 0.000 0.000 0.265 79 M C 2.034 178.365 176.300 0.051 0.000 1.088 79 M CA 1.307 56.642 55.300 0.058 0.000 1.134 79 M CB -1.226 31.404 32.600 0.051 0.000 1.384 79 M HN 0.283 nan 8.290 nan 0.000 0.447 80 T N 0.832 115.411 114.554 0.043 0.000 2.852 80 T HA 0.107 4.457 4.350 0.000 0.000 0.256 80 T C 2.003 176.725 174.700 0.036 0.000 1.038 80 T CA 0.801 62.922 62.100 0.035 0.000 1.141 80 T CB -0.045 68.841 68.868 0.030 0.000 0.869 80 T HN 0.261 nan 8.240 nan 0.000 0.439 81 L N 0.928 122.178 121.223 0.044 0.000 2.270 81 L HA 0.141 4.481 4.340 0.000 0.000 0.210 81 L C 0.899 177.805 176.870 0.061 0.000 1.104 81 L CA 0.218 55.089 54.840 0.051 0.000 0.804 81 L CB -0.260 41.834 42.059 0.058 0.000 0.937 81 L HN 0.068 nan 8.230 nan 0.000 0.450 82 S N -0.205 115.534 115.700 0.064 0.000 2.488 82 S HA 0.146 4.616 4.470 0.000 0.000 0.278 82 S C -0.127 174.513 174.600 0.067 0.000 1.259 82 S CA -0.456 57.789 58.200 0.075 0.000 1.061 82 S CB 0.432 63.678 63.200 0.075 0.000 0.910 82 S HN 0.192 nan 8.310 nan 0.000 0.491 83 C N 3.870 123.213 119.300 0.073 0.000 2.435 83 C HA 0.501 4.961 4.460 0.000 0.000 0.333 83 C C 0.640 175.671 174.990 0.069 0.000 1.202 83 C CA -1.075 57.973 59.018 0.050 0.000 1.830 83 C CB 0.280 28.026 27.740 0.011 0.000 2.326 83 C HN 0.771 nan 8.230 nan 0.000 0.507 84 I N 2.856 123.459 120.570 0.055 0.000 2.668 84 I HA 0.332 4.502 4.170 0.000 0.000 0.285 84 I C 1.374 177.532 176.117 0.067 0.000 1.168 84 I CA 1.796 63.134 61.300 0.065 0.000 1.424 84 I CB 0.007 38.038 38.000 0.052 0.000 1.377 84 I HN 1.101 nan 8.210 nan 0.000 0.560 85 G N 4.308 113.165 108.800 0.096 0.000 2.232 85 G HA2 -0.251 3.709 3.960 0.000 0.000 0.226 85 G HA3 -0.251 3.709 3.960 0.000 0.000 0.226 85 G C 0.222 175.252 174.900 0.216 0.000 0.996 85 G CA -0.371 44.785 45.100 0.093 0.000 0.626 85 G HN 0.659 nan 8.290 nan 0.000 0.509 86 N N 1.235 120.064 118.700 0.215 0.000 2.395 86 N HA 0.343 5.083 4.740 0.000 0.000 0.246 86 N C 0.210 175.891 175.510 0.286 0.000 1.246 86 N CA 0.316 53.519 53.050 0.255 0.000 0.879 86 N CB 0.520 39.127 38.487 0.201 0.000 1.098 86 N HN 0.543 nan 8.380 nan 0.000 0.444 87 E N 1.342 121.696 120.200 0.258 0.000 2.354 87 E HA 0.206 4.556 4.350 0.000 0.000 0.269 87 E C -1.233 175.395 176.600 0.046 0.000 1.036 87 E CA -0.478 56.014 56.400 0.153 0.000 0.876 87 E CB 0.703 30.481 29.700 0.131 0.000 1.009 87 E HN 0.145 nan 8.360 nan 0.000 0.416 88 V N 5.752 125.629 119.914 -0.062 0.000 2.709 88 V HA 0.435 4.555 4.120 0.000 0.000 0.308 88 V C -0.371 175.742 176.094 0.032 0.000 1.062 88 V CA -0.717 61.567 62.300 -0.027 0.000 0.901 88 V CB 1.622 33.386 31.823 -0.099 0.000 1.003 88 V HN 0.579 nan 8.190 nan 0.000 0.425 89 I N 3.670 124.292 120.570 0.086 0.000 2.498 89 I HA 0.468 4.638 4.170 0.000 0.000 0.290 89 I C -0.358 175.812 176.117 0.089 0.000 1.032 89 I CA -1.027 60.328 61.300 0.092 0.000 1.073 89 I CB 2.168 40.189 38.000 0.036 0.000 1.251 89 I HN 0.267 nan 8.210 nan 0.000 0.426 90 V N 6.694 126.636 119.914 0.047 0.000 2.508 90 V HA 0.134 4.254 4.120 0.000 0.000 0.281 90 V C 0.876 176.949 176.094 -0.034 0.000 1.041 90 V CA 0.021 62.295 62.300 -0.044 0.000 1.016 90 V CB 1.103 32.809 31.823 -0.194 0.000 0.984 90 V HN 0.711 nan 8.190 nan 0.000 0.478 91 M N 3.557 123.141 119.600 -0.026 0.000 2.346 91 M HA 0.244 4.724 4.480 0.000 0.000 0.280 91 M C 0.382 176.665 176.300 -0.028 0.000 1.075 91 M CA 0.239 55.527 55.300 -0.020 0.000 0.989 91 M CB 0.161 32.757 32.600 -0.007 0.000 1.447 91 M HN 0.863 nan 8.290 nan 0.000 0.511 92 S N -1.609 114.066 115.700 -0.042 0.000 2.615 92 S HA 0.834 5.304 4.470 0.000 0.000 0.269 92 S C 0.037 174.605 174.600 -0.055 0.000 1.161 92 S CA -0.037 58.138 58.200 -0.040 0.000 0.817 92 S CB 1.624 64.805 63.200 -0.031 0.000 1.131 92 S HN 0.619 nan 8.310 nan 0.000 0.467 93 G N 1.123 109.895 108.800 -0.048 0.000 2.741 93 G HA2 -0.117 3.843 3.960 0.000 0.000 0.222 93 G HA3 -0.117 3.843 3.960 0.000 0.000 0.222 93 G C -0.221 174.644 174.900 -0.059 0.000 1.364 93 G CA 0.306 45.374 45.100 -0.053 0.000 0.866 93 G HN 0.800 nan 8.290 nan 0.000 0.555 94 D N 0.222 120.585 120.400 -0.061 0.000 2.310 94 D HA 0.178 4.818 4.640 0.000 0.000 0.212 94 D C 2.208 178.464 176.300 -0.074 0.000 0.965 94 D CA 1.540 55.506 54.000 -0.058 0.000 0.879 94 D CB -0.158 40.612 40.800 -0.051 0.000 0.921 94 D HN 0.953 nan 8.370 nan 0.000 0.510 95 A N 0.354 123.111 122.820 -0.105 0.000 2.460 95 A HA 0.066 4.386 4.320 0.000 0.000 0.258 95 A C 0.859 178.364 177.584 -0.131 0.000 1.300 95 A CA -0.401 51.554 52.037 -0.137 0.000 0.913 95 A CB -0.226 18.643 19.000 -0.218 0.000 1.031 95 A HN -0.048 nan 8.150 nan 0.000 0.512 96 K N 0.197 120.541 120.400 -0.093 0.000 2.530 96 K HA 0.212 4.532 4.320 0.000 0.000 0.280 96 K C 1.311 177.877 176.600 -0.058 0.000 1.004 96 K CA 1.320 57.564 56.287 -0.071 0.000 1.071 96 K CB -0.105 32.365 32.500 -0.050 0.000 0.876 96 K HN 0.842 nan 8.250 nan 0.000 0.487 97 G N 2.140 110.912 108.800 -0.046 0.000 2.253 97 G HA2 -0.273 3.687 3.960 0.000 0.000 0.251 97 G HA3 -0.273 3.687 3.960 0.000 0.000 0.251 97 G C -0.019 174.866 174.900 -0.025 0.000 0.998 97 G CA 0.263 45.346 45.100 -0.028 0.000 0.621 97 G HN 0.654 nan 8.290 nan 0.000 0.524 98 S N 1.099 116.768 115.700 -0.052 0.000 2.560 98 S HA 0.513 4.983 4.470 0.000 0.000 0.284 98 S C 0.651 175.290 174.600 0.067 0.000 1.327 98 S CA 0.115 58.295 58.200 -0.034 0.000 1.055 98 S CB 0.802 63.920 63.200 -0.137 0.000 0.868 98 S HN 0.575 nan 8.310 nan 0.000 0.506 99 R N 0.849 121.404 120.500 0.092 0.000 2.637 99 R HA 0.726 5.066 4.340 0.000 0.000 0.291 99 R C 0.382 176.628 176.300 -0.091 0.000 0.963 99 R CA -0.663 55.457 56.100 0.034 0.000 0.901 99 R CB 1.952 32.198 30.300 -0.091 0.000 1.160 99 R HN 0.721 nan 8.270 nan 0.000 0.457 100 G N 1.108 109.638 108.800 -0.449 0.000 2.870 100 G HA2 0.695 4.655 3.960 0.000 0.000 0.299 100 G HA3 0.695 4.655 3.960 0.000 0.000 0.299 100 G C -1.653 172.583 174.900 -1.107 0.000 1.324 100 G CA -0.471 44.024 45.100 -1.008 0.000 0.808 100 G HN 0.292 nan 8.290 nan 0.000 0.535 101 F N -0.740 119.058 119.950 -0.254 0.000 2.578 101 F HA 0.512 5.039 4.527 0.000 0.000 0.311 101 F C 0.162 175.903 175.800 -0.098 0.000 1.094 101 F CA -0.958 56.984 58.000 -0.096 0.000 0.923 101 F CB 2.184 41.178 39.000 -0.009 0.000 1.230 101 F HN 0.242 nan 8.300 nan 0.000 0.450 102 V N 1.663 121.682 119.914 0.175 0.000 2.521 102 V HA 0.133 4.253 4.120 0.000 0.000 0.286 102 V C 0.925 177.091 176.094 0.120 0.000 1.034 102 V CA 0.739 63.103 62.300 0.107 0.000 1.045 102 V CB 0.811 32.695 31.823 0.101 0.000 0.974 102 V HN 1.038 nan 8.190 nan 0.000 0.480 103 T N 0.860 115.469 114.554 0.092 0.000 3.014 103 T HA 0.503 4.853 4.350 0.000 0.000 0.250 103 T C 0.674 175.412 174.700 0.063 0.000 1.060 103 T CA 0.461 62.605 62.100 0.073 0.000 1.040 103 T CB 0.581 69.490 68.868 0.068 0.000 0.971 103 T HN 1.124 nan 8.240 nan 0.000 0.497 104 G N 0.758 109.603 108.800 0.076 0.000 2.340 104 G HA2 0.518 4.478 3.960 0.000 0.000 0.299 104 G HA3 0.518 4.478 3.960 0.000 0.000 0.299 104 G C -2.313 172.653 174.900 0.110 0.000 1.291 104 G CA -0.780 44.370 45.100 0.083 0.000 0.841 104 G HN 0.566 nan 8.290 nan 0.000 0.500 105 K N -0.877 119.605 120.400 0.136 0.000 2.568 105 K HA 0.618 4.938 4.320 0.000 0.000 0.273 105 K C -1.962 174.794 176.600 0.259 0.000 0.951 105 K CA -1.032 55.363 56.287 0.180 0.000 0.854 105 K CB 2.357 34.941 32.500 0.140 0.000 1.424 105 K HN 0.742 nan 8.250 nan 0.000 0.427 106 H N 0.451 119.607 119.070 0.143 0.000 2.906 106 H HA 0.336 4.892 4.556 0.000 0.000 0.324 106 H C -0.557 174.817 175.328 0.077 0.000 0.973 106 H CA -0.783 55.354 56.048 0.149 0.000 1.321 106 H CB 1.623 31.467 29.762 0.138 0.000 1.535 106 H HN 0.908 nan 8.280 nan 0.000 0.518 107 G N 1.908 110.808 108.800 0.167 0.000 2.572 107 G HA2 0.428 4.388 3.960 0.000 0.000 0.261 107 G HA3 0.428 4.388 3.960 0.000 0.000 0.261 107 G C 0.702 175.481 174.900 -0.202 0.000 1.197 107 G CA 0.411 45.506 45.100 -0.009 0.000 0.870 107 G HN 1.028 nan 8.290 nan 0.000 0.548 108 G N -0.750 107.955 108.800 -0.159 0.000 4.492 108 G HA2 -0.225 3.735 3.960 0.000 0.000 0.265 108 G HA3 -0.225 3.735 3.960 0.000 0.000 0.265 108 G C 1.631 176.383 174.900 -0.247 0.000 1.702 108 G CA 1.434 46.418 45.100 -0.192 0.000 1.266 108 G HN 1.962 nan 8.290 nan 0.000 0.643 109 V N -0.938 118.726 119.914 -0.416 0.000 2.720 109 V HA 0.104 4.225 4.120 0.000 0.000 0.256 109 V C 1.082 176.949 176.094 -0.378 0.000 1.082 109 V CA 2.052 64.074 62.300 -0.462 0.000 1.101 109 V CB -1.061 30.302 31.823 -0.767 0.000 0.693 109 V HN 1.422 nan 8.190 nan 0.000 0.479 110 N N 0.903 119.428 118.700 -0.293 0.000 2.699 110 N HA -0.183 4.557 4.740 0.000 0.000 0.257 110 N C -0.329 175.244 175.510 0.105 0.000 1.077 110 N CA 1.147 54.154 53.050 -0.071 0.000 0.702 110 N CB -2.114 36.361 38.487 -0.021 0.000 0.886 110 N HN 0.916 nan 8.380 nan 0.000 0.549 111 H N -1.256 117.822 119.070 0.014 0.000 2.492 111 H HA 0.567 5.123 4.556 0.000 0.000 0.345 111 H C -0.037 175.342 175.328 0.085 0.000 1.136 111 H CA -1.089 54.989 56.048 0.049 0.000 1.202 111 H CB 1.630 31.430 29.762 0.064 0.000 1.524 111 H HN -0.076 nan 8.280 nan 0.000 0.506 112 V N 5.015 125.040 119.914 0.185 0.000 2.472 112 V HA 0.213 4.333 4.120 0.000 0.000 0.290 112 V C -0.052 176.104 176.094 0.104 0.000 1.037 112 V CA -0.637 61.742 62.300 0.131 0.000 0.908 112 V CB 1.388 33.267 31.823 0.093 0.000 0.985 112 V HN 0.480 nan 8.190 nan 0.000 0.454 113 L N 5.232 126.517 121.223 0.103 0.000 2.317 113 L HA 0.762 5.102 4.340 0.000 0.000 0.281 113 L C -0.779 176.119 176.870 0.047 0.000 1.024 113 L CA -0.738 54.149 54.840 0.078 0.000 0.810 113 L CB 1.814 43.931 42.059 0.097 0.000 1.240 113 L HN 0.330 nan 8.230 nan 0.000 0.427 114 V N 0.785 120.707 119.914 0.013 0.000 2.638 114 V HA 0.269 4.389 4.120 0.000 0.000 0.306 114 V C -0.901 175.124 176.094 -0.115 0.000 1.052 114 V CA -0.718 61.531 62.300 -0.086 0.000 0.885 114 V CB 1.919 33.627 31.823 -0.191 0.000 0.999 114 V HN 0.684 nan 8.190 nan 0.000 0.424 115 H N 3.872 122.804 119.070 -0.230 0.000 2.604 115 H HA 0.678 5.234 4.556 0.000 0.000 0.306 115 H C -1.355 173.715 175.328 -0.430 0.000 1.075 115 H CA -0.200 55.749 56.048 -0.164 0.000 1.357 115 H CB 0.630 30.401 29.762 0.015 0.000 1.426 115 H HN 0.436 nan 8.280 nan 0.000 0.470 116 F N 1.779 121.421 119.950 -0.514 0.000 2.556 116 F HA 0.290 4.817 4.527 0.000 0.000 0.327 116 F C 0.628 176.076 175.800 -0.588 0.000 1.059 116 F CA -1.063 56.677 58.000 -0.434 0.000 0.953 116 F CB 1.253 40.110 39.000 -0.237 0.000 1.227 116 F HN 0.550 nan 8.300 nan 0.000 0.478 117 E N 0.617 120.771 120.200 -0.076 0.000 2.436 117 E HA -0.064 4.286 4.350 0.000 0.000 0.262 117 E C 0.928 177.524 176.600 -0.007 0.000 1.063 117 E CA 0.186 56.576 56.400 -0.017 0.000 0.944 117 E CB 0.511 30.245 29.700 0.058 0.000 0.950 117 E HN 0.696 nan 8.360 nan 0.000 0.444 118 E N 1.785 122.000 120.200 0.026 0.000 2.097 118 E HA -0.307 4.043 4.350 0.000 0.000 0.196 118 E C 1.205 177.827 176.600 0.035 0.000 1.000 118 E CA 1.711 58.137 56.400 0.043 0.000 0.804 118 E CB 0.183 29.921 29.700 0.064 0.000 0.740 118 E HN 0.439 nan 8.360 nan 0.000 0.454 119 E N -0.217 119.998 120.200 0.025 0.000 2.118 119 E HA -0.172 4.178 4.350 0.000 0.000 0.195 119 E C 2.062 178.656 176.600 -0.010 0.000 0.992 119 E CA 1.195 57.601 56.400 0.010 0.000 0.804 119 E CB -0.168 29.537 29.700 0.008 0.000 0.741 119 E HN 0.128 nan 8.360 nan 0.000 0.458 120 V N 1.019 120.918 119.914 -0.025 0.000 2.515 120 V HA -0.208 3.912 4.120 0.000 0.000 0.250 120 V C 2.139 178.181 176.094 -0.088 0.000 1.058 120 V CA 1.273 63.521 62.300 -0.087 0.000 1.064 120 V CB -0.479 31.263 31.823 -0.135 0.000 0.675 120 V HN 0.278 nan 8.190 nan 0.000 0.461 121 L N 0.539 121.754 121.223 -0.014 0.000 2.083 121 L HA -0.105 4.235 4.340 0.000 0.000 0.209 121 L C 2.621 179.571 176.870 0.133 0.000 1.083 121 L CA 1.794 56.664 54.840 0.051 0.000 0.752 121 L CB -1.174 40.972 42.059 0.145 0.000 0.899 121 L HN 0.487 nan 8.230 nan 0.000 0.433 122 G N -0.026 108.825 108.800 0.085 0.000 2.470 122 G HA2 -0.202 3.758 3.960 0.000 0.000 0.220 122 G HA3 -0.202 3.758 3.960 0.000 0.000 0.220 122 G C 1.628 176.535 174.900 0.011 0.000 1.121 122 G CA 0.355 45.479 45.100 0.040 0.000 0.766 122 G HN 0.368 nan 8.290 nan 0.000 0.553 123 K N -0.508 119.881 120.400 -0.019 0.000 2.379 123 K HA 0.272 4.592 4.320 0.000 0.000 0.194 123 K C 0.536 177.100 176.600 -0.060 0.000 1.031 123 K CA -0.289 55.971 56.287 -0.045 0.000 1.037 123 K CB 0.277 32.736 32.500 -0.069 0.000 0.824 123 K HN 0.237 nan 8.250 nan 0.000 0.516 124 L N 1.354 122.539 121.223 -0.063 0.000 2.436 124 L HA 0.224 4.564 4.340 0.000 0.000 0.265 124 L C -0.159 176.689 176.870 -0.037 0.000 1.168 124 L CA -0.460 54.324 54.840 -0.094 0.000 0.815 124 L CB 0.531 42.502 42.059 -0.147 0.000 1.109 124 L HN 0.042 nan 8.230 nan 0.000 0.462 125 M N 1.702 121.271 119.600 -0.052 0.000 2.446 125 M HA 0.401 4.881 4.480 0.000 0.000 0.294 125 M C -0.994 175.282 176.300 -0.040 0.000 1.158 125 M CA -0.547 54.736 55.300 -0.028 0.000 0.899 125 M CB 1.869 34.453 32.600 -0.026 0.000 1.687 125 M HN 0.118 nan 8.290 nan 0.000 0.455 126 V N 4.974 124.869 119.914 -0.031 0.000 2.720 126 V HA 0.351 4.471 4.120 0.000 0.000 0.307 126 V C 1.365 177.438 176.094 -0.034 0.000 1.071 126 V CA 1.943 64.219 62.300 -0.039 0.000 1.199 126 V CB 0.122 31.927 31.823 -0.031 0.000 0.900 126 V HN 1.214 nan 8.190 nan 0.000 0.494 127 G N 3.505 112.282 108.800 -0.038 0.000 2.217 127 G HA2 -0.201 3.759 3.960 0.000 0.000 0.246 127 G HA3 -0.201 3.759 3.960 0.000 0.000 0.246 127 G C -0.027 174.854 174.900 -0.032 0.000 0.990 127 G CA 0.075 45.156 45.100 -0.030 0.000 0.627 127 G HN 0.702 nan 8.290 nan 0.000 0.522 128 D N 1.527 121.902 120.400 -0.042 0.000 2.472 128 D HA 0.353 4.993 4.640 0.000 0.000 0.237 128 D C 0.925 177.203 176.300 -0.036 0.000 1.141 128 D CA 0.461 54.433 54.000 -0.047 0.000 0.875 128 D CB 0.592 41.349 40.800 -0.072 0.000 1.192 128 D HN 0.428 nan 8.370 nan 0.000 0.450 129 K N 1.506 121.889 120.400 -0.029 0.000 2.237 129 K HA 0.387 4.707 4.320 0.000 0.000 0.270 129 K C -0.167 176.430 176.600 -0.005 0.000 1.015 129 K CA -0.396 55.883 56.287 -0.014 0.000 0.949 129 K CB 1.152 33.645 32.500 -0.011 0.000 0.976 129 K HN 0.287 nan 8.250 nan 0.000 0.472 130 I N 3.356 123.934 120.570 0.014 0.000 2.569 130 I HA 0.248 4.418 4.170 0.000 0.000 0.290 130 I C -1.117 175.024 176.117 0.040 0.000 1.088 130 I CA -0.857 60.468 61.300 0.041 0.000 1.047 130 I CB 1.602 39.639 38.000 0.061 0.000 1.237 130 I HN 0.462 nan 8.210 nan 0.000 0.421 131 L N 7.680 128.932 121.223 0.048 0.000 2.333 131 L HA 0.645 4.985 4.340 0.000 0.000 0.280 131 L C -1.092 175.808 176.870 0.050 0.000 1.004 131 L CA -0.050 54.814 54.840 0.041 0.000 0.820 131 L CB 1.341 43.417 42.059 0.029 0.000 1.247 131 L HN 0.405 nan 8.230 nan 0.000 0.416 132 I N 4.948 125.549 120.570 0.051 0.000 2.339 132 I HA 0.333 4.503 4.170 0.000 0.000 0.290 132 I C 0.027 176.183 176.117 0.065 0.000 0.994 132 I CA -0.592 60.745 61.300 0.061 0.000 1.191 132 I CB 1.258 39.298 38.000 0.067 0.000 1.343 132 I HN 0.504 nan 8.210 nan 0.000 0.458 133 K N 6.225 126.668 120.400 0.071 0.000 2.127 133 K HA 0.426 4.746 4.320 0.000 0.000 0.261 133 K C -0.033 176.645 176.600 0.130 0.000 1.129 133 K CA -0.312 56.017 56.287 0.069 0.000 0.993 133 K CB 0.590 33.113 32.500 0.037 0.000 1.410 133 K HN 0.686 nan 8.250 nan 0.000 0.380 134 A N 2.628 125.526 122.820 0.130 0.000 2.409 134 A HA 0.322 4.642 4.320 0.000 0.000 0.262 134 A C -1.136 176.618 177.584 0.283 0.000 1.113 134 A CA -0.069 52.070 52.037 0.171 0.000 0.790 134 A CB 0.069 19.140 19.000 0.117 0.000 1.046 134 A HN 0.758 nan 8.150 nan 0.000 0.496 135 W N 1.439 122.754 121.300 0.025 0.000 4.000 135 W HA 0.490 5.151 4.660 0.000 0.000 0.302 135 W C 0.238 176.762 176.519 0.009 0.000 1.206 135 W CA 0.056 57.411 57.345 0.018 0.000 1.286 135 W CB 0.806 30.281 29.460 0.026 0.000 1.234 135 W HN 1.542 nan 8.180 nan 0.000 0.477 136 G N 2.847 111.476 108.800 -0.285 0.000 3.505 136 G HA2 -0.103 3.857 3.960 0.000 0.000 0.210 136 G HA3 -0.103 3.857 3.960 0.000 0.000 0.210 136 G C -0.105 174.660 174.900 -0.224 0.000 1.047 136 G CA -0.626 44.250 45.100 -0.373 0.000 0.884 136 G HN 0.268 nan 8.290 nan 0.000 0.434 137 Q N 0.789 120.526 119.800 -0.105 0.000 2.314 137 Q HA 0.473 4.813 4.340 0.000 0.000 0.258 137 Q C 1.203 177.161 176.000 -0.070 0.000 0.954 137 Q CA 1.042 56.799 55.803 -0.076 0.000 0.890 137 Q CB 1.154 29.876 28.738 -0.027 0.000 1.210 137 Q HN 1.484 nan 8.270 nan 0.000 0.410 138 G N 1.386 110.138 108.800 -0.080 0.000 2.195 138 G HA2 -0.260 3.700 3.960 0.000 0.000 0.224 138 G HA3 -0.260 3.700 3.960 0.000 0.000 0.224 138 G C -0.123 174.715 174.900 -0.103 0.000 0.990 138 G CA -0.031 45.029 45.100 -0.067 0.000 0.639 138 G HN 0.480 nan 8.290 nan 0.000 0.514 139 L N 1.344 122.465 121.223 -0.170 0.000 2.525 139 L HA 0.584 4.924 4.340 0.000 0.000 0.278 139 L C 0.347 177.103 176.870 -0.190 0.000 1.218 139 L CA 0.731 55.436 54.840 -0.225 0.000 0.878 139 L CB 0.395 42.239 42.059 -0.357 0.000 1.127 139 L HN 0.238 nan 8.230 nan 0.000 0.492 140 K N 5.210 125.518 120.400 -0.154 0.000 2.427 140 K HA 0.484 4.804 4.320 0.000 0.000 0.252 140 K C -1.361 175.188 176.600 -0.085 0.000 0.931 140 K CA -0.702 55.521 56.287 -0.107 0.000 0.793 140 K CB 1.644 34.108 32.500 -0.061 0.000 1.211 140 K HN 0.520 nan 8.250 nan 0.000 0.426 141 L N 5.404 126.599 121.223 -0.046 0.000 2.283 141 L HA 0.194 4.534 4.340 0.000 0.000 0.287 141 L C 1.236 178.131 176.870 0.042 0.000 1.073 141 L CA -0.248 54.615 54.840 0.038 0.000 0.822 141 L CB 0.290 42.425 42.059 0.126 0.000 1.186 141 L HN 0.621 nan 8.230 nan 0.000 0.436 142 L N 2.086 123.319 121.223 0.017 0.000 2.141 142 L HA -0.100 4.240 4.340 0.000 0.000 0.209 142 L C 1.133 177.971 176.870 -0.053 0.000 1.094 142 L CA 0.983 55.814 54.840 -0.015 0.000 0.763 142 L CB -0.117 41.932 42.059 -0.017 0.000 0.908 142 L HN 0.698 nan 8.230 nan 0.000 0.437 143 D N -1.589 118.752 120.400 -0.098 0.000 2.342 143 D HA 0.055 4.695 4.640 0.000 0.000 0.221 143 D C 0.347 176.317 176.300 -0.551 0.000 1.101 143 D CA 0.454 54.278 54.000 -0.293 0.000 0.837 143 D CB 0.279 40.862 40.800 -0.363 0.000 0.938 143 D HN 0.380 nan 8.370 nan 0.000 0.508 144 H N -0.002 119.062 119.070 -0.011 0.000 2.712 144 H HA 0.132 4.688 4.556 0.000 0.000 0.226 144 H C -1.707 173.611 175.328 -0.015 0.000 1.422 144 H CA -0.961 55.082 56.048 -0.008 0.000 1.270 144 H CB 1.335 31.099 29.762 0.003 0.000 1.891 144 H HN 0.011 nan 8.280 nan 0.000 0.518 145 P HA -0.124 nan 4.420 nan 0.000 0.221 145 P C 0.659 177.973 177.300 0.024 0.000 1.145 145 P CA 1.069 64.182 63.100 0.022 0.000 0.795 145 P CB 0.524 32.224 31.700 0.001 0.000 0.775 146 D N -0.597 119.824 120.400 0.035 0.000 2.339 146 D HA 0.064 4.704 4.640 0.000 0.000 0.217 146 D C 0.285 176.592 176.300 0.011 0.000 1.050 146 D CA 0.249 54.262 54.000 0.021 0.000 0.856 146 D CB 0.507 41.321 40.800 0.022 0.000 0.922 146 D HN 0.086 nan 8.370 nan 0.000 0.518 147 V N 2.522 122.451 119.914 0.025 0.000 2.333 147 V HA 0.141 4.261 4.120 0.000 0.000 0.274 147 V C 0.261 176.337 176.094 -0.030 0.000 1.028 147 V CA -0.745 61.553 62.300 -0.003 0.000 0.851 147 V CB 1.496 33.320 31.823 0.001 0.000 1.000 147 V HN -0.183 nan 8.190 nan 0.000 0.456 148 K N 4.310 124.672 120.400 -0.063 0.000 2.172 148 K HA 0.611 4.931 4.320 0.000 0.000 0.276 148 K C -0.264 176.274 176.600 -0.103 0.000 1.013 148 K CA -0.337 55.891 56.287 -0.100 0.000 0.913 148 K CB 1.924 34.332 32.500 -0.153 0.000 1.055 148 K HN 0.582 nan 8.250 nan 0.000 0.461 149 V N -0.123 119.707 119.914 -0.141 0.000 2.919 149 V HA 0.833 4.953 4.120 0.000 0.000 0.316 149 V C -0.300 175.687 176.094 -0.178 0.000 1.077 149 V CA -1.079 61.115 62.300 -0.177 0.000 0.977 149 V CB 1.690 33.305 31.823 -0.345 0.000 1.039 149 V HN 0.918 nan 8.190 nan 0.000 0.441 150 M N 0.784 120.291 119.600 -0.156 0.000 2.853 150 M HA 0.570 5.050 4.480 0.000 0.000 0.273 150 M C -0.533 175.717 176.300 -0.084 0.000 1.128 150 M CA -0.579 54.649 55.300 -0.120 0.000 0.814 150 M CB 1.750 34.296 32.600 -0.090 0.000 1.667 150 M HN 0.656 nan 8.290 nan 0.000 0.519 151 N N -0.219 118.442 118.700 -0.064 0.000 2.753 151 N HA -0.167 4.573 4.740 0.000 0.000 0.251 151 N C -1.061 174.436 175.510 -0.023 0.000 1.097 151 N CA 1.488 54.523 53.050 -0.024 0.000 0.786 151 N CB -1.258 37.233 38.487 0.006 0.000 1.137 151 N HN 0.768 nan 8.380 nan 0.000 0.566 152 I N 0.512 121.040 120.570 -0.070 0.000 2.534 152 I HA 0.192 4.362 4.170 0.000 0.000 0.288 152 I C -0.464 175.574 176.117 -0.132 0.000 1.077 152 I CA -0.894 60.375 61.300 -0.052 0.000 1.051 152 I CB 1.500 39.504 38.000 0.006 0.000 1.234 152 I HN -0.027 nan 8.210 nan 0.000 0.425 153 D N 9.030 129.384 120.400 -0.077 0.000 2.487 153 D HA 0.054 4.694 4.640 0.000 0.000 0.243 153 D C -1.816 174.356 176.300 -0.214 0.000 1.154 153 D CA -0.985 52.933 54.000 -0.137 0.000 0.876 153 D CB 1.826 42.658 40.800 0.053 0.000 1.161 153 D HN 0.317 nan 8.370 nan 0.000 0.478 154 P HA -0.110 nan 4.420 nan 0.000 0.218 154 P C 0.646 177.902 177.300 -0.073 0.000 1.148 154 P CA 0.818 63.698 63.100 -0.367 0.000 0.822 154 P CB 0.332 31.627 31.700 -0.674 0.000 0.784 155 D N -0.997 119.404 120.400 0.002 0.000 2.144 155 D HA -0.105 4.535 4.640 0.000 0.000 0.200 155 D C 1.829 178.148 176.300 0.032 0.000 0.978 155 D CA 0.797 54.858 54.000 0.102 0.000 0.833 155 D CB -0.729 40.193 40.800 0.203 0.000 0.961 155 D HN 0.086 nan 8.370 nan 0.000 0.470 156 L N -0.031 121.202 121.223 0.016 0.000 2.093 156 L HA -0.036 4.304 4.340 0.000 0.000 0.208 156 L C 2.009 178.843 176.870 -0.059 0.000 1.085 156 L CA 1.197 56.012 54.840 -0.042 0.000 0.755 156 L CB -0.714 41.329 42.059 -0.025 0.000 0.904 156 L HN -0.090 nan 8.230 nan 0.000 0.435 157 F N 0.970 120.832 119.950 -0.147 0.000 2.126 157 F HA -0.242 4.285 4.527 0.000 0.000 0.299 157 F C 2.289 177.998 175.800 -0.152 0.000 1.096 157 F CA 2.084 59.996 58.000 -0.146 0.000 1.255 157 F CB -0.244 38.673 39.000 -0.139 0.000 0.997 157 F HN 0.238 nan 8.300 nan 0.000 0.479 158 E N -0.227 119.940 120.200 -0.054 0.000 2.333 158 E HA -0.182 4.168 4.350 0.000 0.000 0.198 158 E C 1.537 177.987 176.600 -0.250 0.000 1.007 158 E CA 0.951 57.271 56.400 -0.134 0.000 0.845 158 E CB -0.083 29.615 29.700 -0.003 0.000 0.766 158 E HN 0.484 nan 8.360 nan 0.000 0.507 159 K N 0.037 120.237 120.400 -0.332 0.000 2.374 159 K HA 0.139 4.459 4.320 0.000 0.000 0.196 159 K C 1.258 177.339 176.600 -0.864 0.000 1.023 159 K CA -0.034 55.945 56.287 -0.513 0.000 1.103 159 K CB 0.490 32.688 32.500 -0.503 0.000 0.848 159 K HN 0.106 nan 8.250 nan 0.000 0.528 160 L N 0.240 121.056 121.223 -0.678 0.000 2.599 160 L HA 0.072 4.412 4.340 0.000 0.000 0.230 160 L C 1.021 177.660 176.870 -0.385 0.000 1.141 160 L CA 0.441 54.922 54.840 -0.598 0.000 0.877 160 L CB -0.286 41.525 42.059 -0.414 0.000 1.009 160 L HN 0.433 nan 8.230 nan 0.000 0.447 161 G N 0.936 109.517 108.800 -0.365 0.000 2.143 161 G HA2 -0.282 3.678 3.960 0.000 0.000 0.248 161 G HA3 -0.282 3.678 3.960 0.000 0.000 0.248 161 G C 0.219 174.980 174.900 -0.232 0.000 0.991 161 G CA -0.200 44.752 45.100 -0.246 0.000 0.689 161 G HN 0.302 nan 8.290 nan 0.000 0.522 162 I N 0.330 120.717 120.570 -0.304 0.000 2.529 162 I HA 0.374 4.544 4.170 0.000 0.000 0.284 162 I C 0.688 176.695 176.117 -0.182 0.000 1.082 162 I CA 0.330 61.480 61.300 -0.250 0.000 1.406 162 I CB 1.023 38.781 38.000 -0.403 0.000 1.405 162 I HN 0.192 nan 8.210 nan 0.000 0.548 163 Q N 4.937 124.703 119.800 -0.056 0.000 2.345 163 Q HA 0.340 4.680 4.340 0.000 0.000 0.275 163 Q C -1.131 174.987 176.000 0.197 0.000 1.063 163 Q CA -0.791 55.041 55.803 0.049 0.000 0.819 163 Q CB 3.042 31.739 28.738 -0.067 0.000 1.356 163 Q HN 0.559 nan 8.270 nan 0.000 0.418 164 E N 2.532 122.949 120.200 0.361 0.000 2.191 164 E HA 0.467 4.817 4.350 0.000 0.000 0.278 164 E C -1.401 175.332 176.600 0.221 0.000 0.972 164 E CA -0.466 56.065 56.400 0.218 0.000 0.804 164 E CB 1.149 30.933 29.700 0.140 0.000 1.110 164 E HN 0.411 nan 8.360 nan 0.000 0.394 165 K N 3.781 124.307 120.400 0.209 0.000 2.587 165 K HA 0.130 4.450 4.320 0.000 0.000 0.256 165 K C -1.012 175.683 176.600 0.157 0.000 0.974 165 K CA -0.466 55.919 56.287 0.163 0.000 0.855 165 K CB 0.721 33.299 32.500 0.129 0.000 1.292 165 K HN 0.633 nan 8.250 nan 0.000 0.444 166 N N 2.990 121.754 118.700 0.108 0.000 2.754 166 N HA -0.175 4.565 4.740 0.000 0.000 0.248 166 N C 0.344 175.909 175.510 0.092 0.000 1.093 166 N CA 2.051 55.151 53.050 0.085 0.000 0.699 166 N CB -1.169 37.368 38.487 0.084 0.000 1.016 166 N HN 1.104 nan 8.380 nan 0.000 0.552 167 G N -1.298 107.576 108.800 0.123 0.000 2.155 167 G HA2 -0.347 3.613 3.960 0.000 0.000 0.257 167 G HA3 -0.347 3.613 3.960 0.000 0.000 0.257 167 G C -0.038 174.980 174.900 0.197 0.000 0.983 167 G CA 1.024 46.217 45.100 0.154 0.000 0.676 167 G HN 0.675 nan 8.290 nan 0.000 0.528 168 K N -0.803 119.685 120.400 0.148 0.000 2.328 168 K HA 0.756 5.076 4.320 0.000 0.000 0.246 168 K C -0.332 176.234 176.600 -0.056 0.000 0.955 168 K CA -1.025 55.269 56.287 0.012 0.000 0.817 168 K CB 2.076 34.537 32.500 -0.065 0.000 1.208 168 K HN 0.117 nan 8.250 nan 0.000 0.432 169 I N 2.241 122.702 120.570 -0.182 0.000 2.354 169 I HA 0.224 4.394 4.170 0.000 0.000 0.292 169 I C -0.247 175.761 176.117 -0.182 0.000 0.989 169 I CA -0.654 60.544 61.300 -0.169 0.000 1.188 169 I CB 1.003 38.863 38.000 -0.232 0.000 1.342 169 I HN 0.378 nan 8.210 nan 0.000 0.457 170 H N 5.670 124.703 119.070 -0.063 0.000 2.459 170 H HA 0.524 5.080 4.556 0.000 0.000 0.332 170 H C -1.002 174.281 175.328 -0.075 0.000 1.094 170 H CA -0.589 55.427 56.048 -0.054 0.000 1.224 170 H CB 2.360 32.097 29.762 -0.042 0.000 1.449 170 H HN 0.203 nan 8.280 nan 0.000 0.484 171 V N 5.817 125.745 119.914 0.022 0.000 2.447 171 V HA 0.180 4.300 4.120 0.000 0.000 0.292 171 V C -2.318 173.766 176.094 -0.017 0.000 1.021 171 V CA -1.901 60.383 62.300 -0.027 0.000 0.850 171 V CB 1.796 33.592 31.823 -0.045 0.000 1.005 171 V HN 0.627 nan 8.190 nan 0.000 0.426 172 P HA 0.229 nan 4.420 nan 0.000 0.267 172 P C -0.690 176.601 177.300 -0.015 0.000 1.209 172 P CA 0.250 63.340 63.100 -0.017 0.000 0.763 172 P CB 0.789 32.477 31.700 -0.021 0.000 0.816 173 V N 1.197 121.104 119.914 -0.012 0.000 2.971 173 V HA 0.370 4.490 4.120 0.000 0.000 0.309 173 V C 0.926 177.011 176.094 -0.014 0.000 1.130 173 V CA -0.724 61.568 62.300 -0.014 0.000 0.964 173 V CB 1.711 33.523 31.823 -0.020 0.000 1.029 173 V HN 0.308 nan 8.190 nan 0.000 0.427 174 V N -0.346 119.559 119.914 -0.015 0.000 3.041 174 V HA 0.730 4.850 4.120 0.000 0.000 0.260 174 V C 0.796 176.877 176.094 -0.022 0.000 1.105 174 V CA 1.250 63.540 62.300 -0.017 0.000 1.125 174 V CB -0.542 31.273 31.823 -0.014 0.000 0.730 174 V HN 2.239 nan 8.190 nan 0.000 0.479 175 A N -0.425 122.379 122.820 -0.027 0.000 2.597 175 A HA 0.695 5.015 4.320 0.000 0.000 0.292 175 A C -1.075 176.483 177.584 -0.043 0.000 1.057 175 A CA -0.946 51.070 52.037 -0.034 0.000 0.674 175 A CB 1.165 20.143 19.000 -0.037 0.000 1.278 175 A HN 0.263 nan 8.150 nan 0.000 0.416 176 K N 1.481 121.852 120.400 -0.048 0.000 2.425 176 K HA 0.572 4.892 4.320 0.000 0.000 0.259 176 K C -1.271 175.281 176.600 -0.080 0.000 0.978 176 K CA -0.125 56.128 56.287 -0.057 0.000 0.883 176 K CB 1.599 34.073 32.500 -0.043 0.000 1.110 176 K HN 0.564 nan 8.250 nan 0.000 0.436 177 I N 5.167 125.672 120.570 -0.108 0.000 2.331 177 I HA 0.222 4.392 4.170 0.000 0.000 0.292 177 I C -2.123 173.877 176.117 -0.195 0.000 0.998 177 I CA -2.508 58.700 61.300 -0.153 0.000 1.267 177 I CB 1.094 38.992 38.000 -0.170 0.000 1.386 177 I HN 0.274 nan 8.210 nan 0.000 0.476 178 P HA 0.067 nan 4.420 nan 0.000 0.271 178 P C 0.462 177.547 177.300 -0.359 0.000 1.218 178 P CA -0.213 62.707 63.100 -0.299 0.000 0.780 178 P CB 0.926 32.336 31.700 -0.483 0.000 0.901 179 A N 3.071 125.768 122.820 -0.204 0.000 1.958 179 A HA -0.260 4.060 4.320 0.000 0.000 0.221 179 A C 1.854 179.394 177.584 -0.073 0.000 1.178 179 A CA 1.999 53.929 52.037 -0.180 0.000 0.642 179 A CB -1.827 17.364 19.000 0.318 0.000 0.816 179 A HN 0.814 nan 8.150 nan 0.000 0.453 180 H N -2.740 116.341 119.070 0.019 0.000 2.546 180 H HA 0.128 4.684 4.556 0.000 0.000 0.277 180 H C 1.142 176.470 175.328 -0.001 0.000 1.004 180 H CA 0.971 57.031 56.048 0.020 0.000 1.231 180 H CB -0.337 29.429 29.762 0.006 0.000 1.382 180 H HN 0.372 nan 8.280 nan 0.000 0.580 181 M N 0.844 120.312 119.600 -0.221 0.000 2.495 181 M HA 0.178 4.658 4.480 0.000 0.000 0.237 181 M C 0.072 176.307 176.300 -0.108 0.000 1.131 181 M CA 0.127 55.352 55.300 -0.125 0.000 1.032 181 M CB -0.020 32.458 32.600 -0.202 0.000 1.513 181 M HN 0.164 nan 8.290 nan 0.000 0.488 182 M N -0.457 119.080 119.600 -0.104 0.000 2.277 182 M HA 0.496 4.976 4.480 0.000 0.000 0.350 182 M C 1.002 177.337 176.300 0.057 0.000 1.180 182 M CA -0.102 55.144 55.300 -0.090 0.000 1.103 182 M CB 0.927 33.467 32.600 -0.099 0.000 1.577 182 M HN 0.172 nan 8.290 nan 0.000 0.459 183 G N 0.559 109.385 108.800 0.043 0.000 3.088 183 G HA2 0.170 4.130 3.960 0.000 0.000 0.197 183 G HA3 0.170 4.130 3.960 0.000 0.000 0.197 183 G C -0.540 174.409 174.900 0.082 0.000 1.611 183 G CA -0.224 44.910 45.100 0.057 0.000 0.771 183 G HN 0.609 nan 8.290 nan 0.000 0.789 184 S N 0.439 116.111 115.700 -0.048 0.000 2.575 184 S HA 0.405 4.875 4.470 0.000 0.000 0.295 184 S C 1.294 175.972 174.600 0.131 0.000 1.267 184 S CA 1.551 59.706 58.200 -0.075 0.000 1.074 184 S CB -0.095 62.843 63.200 -0.438 0.000 0.829 184 S HN 2.135 nan 8.310 nan 0.000 0.497 185 G N 4.307 113.190 108.800 0.138 0.000 2.253 185 G HA2 -0.192 3.768 3.960 0.000 0.000 0.209 185 G HA3 -0.192 3.768 3.960 0.000 0.000 0.209 185 G C 0.208 175.155 174.900 0.079 0.000 0.997 185 G CA -0.213 44.987 45.100 0.166 0.000 0.640 185 G HN 0.763 nan 8.290 nan 0.000 0.496 186 I N 1.800 122.452 120.570 0.136 0.000 2.826 186 I HA 0.286 4.456 4.170 0.000 0.000 0.295 186 I C 1.785 177.890 176.117 -0.021 0.000 1.213 186 I CA 2.144 63.458 61.300 0.024 0.000 1.436 186 I CB 0.408 38.481 38.000 0.122 0.000 1.348 186 I HN 1.129 nan 8.210 nan 0.000 0.570 187 G N 4.010 112.764 108.800 -0.077 0.000 2.195 187 G HA2 -0.206 3.754 3.960 0.000 0.000 0.246 187 G HA3 -0.206 3.754 3.960 0.000 0.000 0.246 187 G C 0.468 175.343 174.900 -0.041 0.000 0.984 187 G CA -0.097 44.975 45.100 -0.048 0.000 0.633 187 G HN 1.048 nan 8.290 nan 0.000 0.525 188 A N 0.400 123.188 122.820 -0.052 0.000 2.547 188 A HA 0.615 4.935 4.320 0.000 0.000 0.233 188 A C 1.805 179.369 177.584 -0.033 0.000 1.067 188 A CA 1.583 53.601 52.037 -0.032 0.000 0.763 188 A CB 0.322 19.304 19.000 -0.029 0.000 1.007 188 A HN 1.464 nan 8.150 nan 0.000 0.506 189 S N 0.273 115.965 115.700 -0.013 0.000 2.368 189 S HA -0.047 4.423 4.470 0.000 0.000 0.225 189 S C 0.968 175.570 174.600 0.004 0.000 1.030 189 S CA 1.695 59.892 58.200 -0.004 0.000 0.999 189 S CB -0.230 62.971 63.200 0.002 0.000 0.844 189 S HN 1.307 nan 8.310 nan 0.000 0.459 190 S N -0.489 115.210 115.700 -0.001 0.000 2.619 190 S HA 0.433 4.903 4.470 0.000 0.000 0.280 190 S C 0.642 175.232 174.600 -0.018 0.000 1.150 190 S CA -0.091 58.112 58.200 0.004 0.000 0.978 190 S CB 1.622 64.834 63.200 0.020 0.000 1.041 190 S HN 0.450 nan 8.310 nan 0.000 0.485 191 S N 3.636 119.310 115.700 -0.042 0.000 2.528 191 S HA -0.047 4.423 4.470 0.000 0.000 0.244 191 S C 1.630 176.221 174.600 -0.014 0.000 0.982 191 S CA 0.791 58.962 58.200 -0.048 0.000 0.953 191 S CB -0.357 62.797 63.200 -0.077 0.000 0.754 191 S HN 0.935 nan 8.310 nan 0.000 0.529 192 A N 1.432 124.247 122.820 -0.008 0.000 2.169 192 A HA 0.254 4.574 4.320 0.000 0.000 0.212 192 A C 1.969 179.566 177.584 0.022 0.000 1.153 192 A CA 0.779 52.817 52.037 0.002 0.000 0.756 192 A CB -0.281 18.718 19.000 -0.001 0.000 0.813 192 A HN 0.801 nan 8.150 nan 0.000 0.471 193 S N -2.427 113.290 115.700 0.027 0.000 2.855 193 S HA 0.427 4.897 4.470 0.000 0.000 0.249 193 S C 0.066 174.698 174.600 0.055 0.000 1.033 193 S CA 0.309 58.533 58.200 0.039 0.000 1.038 193 S CB 0.005 63.223 63.200 0.030 0.000 0.960 193 S HN 0.299 nan 8.310 nan 0.000 0.548 194 T N 2.022 116.617 114.554 0.069 0.000 2.786 194 T HA 0.437 4.787 4.350 0.000 0.000 0.316 194 T C -2.286 172.501 174.700 0.145 0.000 1.503 194 T CA -0.563 61.600 62.100 0.106 0.000 1.019 194 T CB 1.621 70.540 68.868 0.084 0.000 1.415 194 T HN 0.375 nan 8.240 nan 0.000 0.496 195 D N 0.871 121.402 120.400 0.219 0.000 2.478 195 D HA 0.569 5.209 4.640 0.000 0.000 0.263 195 D C -0.610 175.906 176.300 0.361 0.000 1.153 195 D CA -0.230 53.929 54.000 0.264 0.000 1.038 195 D CB 0.786 41.728 40.800 0.235 0.000 1.120 195 D HN 0.608 nan 8.370 nan 0.000 0.564 196 Y N -2.700 117.655 120.300 0.092 0.000 2.655 196 Y HA 0.601 5.151 4.550 0.000 0.000 0.336 196 Y C -1.868 174.058 175.900 0.043 0.000 1.154 196 Y CA -1.585 56.569 58.100 0.091 0.000 1.055 196 Y CB 0.643 39.152 38.460 0.082 0.000 1.295 196 Y HN 0.079 nan 8.280 nan 0.000 0.465 197 D N 1.609 121.999 120.400 -0.017 0.000 2.168 197 D HA 0.434 5.074 4.640 0.000 0.000 0.246 197 D C -0.525 175.654 176.300 -0.201 0.000 1.050 197 D CA -0.119 53.824 54.000 -0.094 0.000 0.857 197 D CB 1.819 42.633 40.800 0.024 0.000 1.169 197 D HN 0.622 nan 8.370 nan 0.000 0.453 198 I N 2.660 123.109 120.570 -0.202 0.000 2.363 198 I HA 0.085 4.255 4.170 0.000 0.000 0.292 198 I C 1.162 177.242 176.117 -0.063 0.000 1.075 198 I CA -0.193 61.014 61.300 -0.156 0.000 1.333 198 I CB 0.453 38.375 38.000 -0.130 0.000 1.415 198 I HN 0.280 nan 8.210 nan 0.000 0.502 199 M N 5.479 125.059 119.600 -0.034 0.000 3.310 199 M HA 0.537 5.017 4.480 0.000 0.000 0.233 199 M C -0.018 176.312 176.300 0.051 0.000 1.267 199 M CA -0.208 55.104 55.300 0.021 0.000 1.301 199 M CB -0.098 32.518 32.600 0.026 0.000 1.186 199 M HN 0.469 nan 8.290 nan 0.000 0.515 200 A N 0.500 123.365 122.820 0.076 0.000 2.276 200 A HA 0.626 4.946 4.320 0.000 0.000 0.316 200 A C 0.833 178.529 177.584 0.186 0.000 1.229 200 A CA -0.782 51.315 52.037 0.099 0.000 0.851 200 A CB 0.761 19.805 19.000 0.074 0.000 1.165 200 A HN 0.600 nan 8.150 nan 0.000 0.513 201 S N 1.989 117.766 115.700 0.129 0.000 2.453 201 S HA -0.018 4.452 4.470 0.000 0.000 0.231 201 S C 0.533 175.226 174.600 0.155 0.000 1.005 201 S CA 1.016 59.316 58.200 0.166 0.000 0.949 201 S CB -0.278 62.975 63.200 0.088 0.000 0.774 201 S HN 0.825 nan 8.310 nan 0.000 0.510 202 N N 0.096 118.754 118.700 -0.070 0.000 2.277 202 N HA 0.309 5.049 4.740 0.000 0.000 0.286 202 N C -2.669 172.514 175.510 -0.545 0.000 1.140 202 N CA -1.698 51.119 53.050 -0.388 0.000 0.799 202 N CB 2.077 40.443 38.487 -0.202 0.000 1.596 202 N HN -0.212 nan 8.380 nan 0.000 0.473 203 P HA -0.133 nan 4.420 nan 0.000 0.218 203 P C 0.341 177.494 177.300 -0.245 0.000 1.149 203 P CA 1.346 64.136 63.100 -0.516 0.000 0.817 203 P CB 0.375 31.798 31.700 -0.462 0.000 0.785 204 E N 0.102 120.174 120.200 -0.213 0.000 2.153 204 E HA -0.164 4.186 4.350 0.000 0.000 0.194 204 E C 1.653 178.199 176.600 -0.091 0.000 0.988 204 E CA 1.110 57.435 56.400 -0.125 0.000 0.811 204 E CB -0.813 28.823 29.700 -0.107 0.000 0.746 204 E HN 0.306 nan 8.360 nan 0.000 0.466 205 D N 0.047 120.390 120.400 -0.095 0.000 2.311 205 D HA -0.134 4.506 4.640 0.000 0.000 0.212 205 D C 1.181 177.455 176.300 -0.044 0.000 0.972 205 D CA 0.862 54.833 54.000 -0.050 0.000 0.887 205 D CB 0.064 40.845 40.800 -0.031 0.000 0.915 205 D HN 0.273 nan 8.370 nan 0.000 0.497 206 L N -0.700 120.483 121.223 -0.067 0.000 2.667 206 L HA 0.274 4.614 4.340 0.000 0.000 0.232 206 L C 1.324 178.162 176.870 -0.054 0.000 1.138 206 L CA -0.006 54.799 54.840 -0.059 0.000 0.921 206 L CB 0.147 42.171 42.059 -0.059 0.000 1.180 206 L HN -0.033 nan 8.230 nan 0.000 0.487 207 G N 1.250 110.018 108.800 -0.053 0.000 2.198 207 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 207 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 207 G C 0.099 174.970 174.900 -0.049 0.000 1.025 207 G CA 0.385 45.458 45.100 -0.045 0.000 0.769 207 G HN 0.326 nan 8.290 nan 0.000 0.507 208 V N -4.633 115.243 119.914 -0.063 0.000 3.040 208 V HA 0.939 5.059 4.120 0.000 0.000 0.312 208 V C 0.968 177.015 176.094 -0.078 0.000 1.115 208 V CA -0.132 62.133 62.300 -0.059 0.000 0.998 208 V CB 1.300 33.094 31.823 -0.048 0.000 1.042 208 V HN 1.248 nan 8.190 nan 0.000 0.433 209 A N 0.954 123.735 122.820 -0.065 0.000 2.016 209 A HA 0.282 4.602 4.320 0.000 0.000 0.217 209 A C 0.676 178.210 177.584 -0.084 0.000 1.162 209 A CA 1.750 53.744 52.037 -0.072 0.000 0.662 209 A CB -0.499 18.470 19.000 -0.052 0.000 0.812 209 A HN 1.076 nan 8.150 nan 0.000 0.450 210 D N -2.913 117.450 120.400 -0.063 0.000 2.609 210 D HA 0.549 5.189 4.640 0.000 0.000 0.239 210 D C -1.757 174.550 176.300 0.011 0.000 1.229 210 D CA -0.345 53.634 54.000 -0.034 0.000 0.808 210 D CB 1.442 42.238 40.800 -0.007 0.000 1.448 210 D HN 0.016 nan 8.370 nan 0.000 0.433 211 L N 1.352 122.637 121.223 0.104 0.000 2.436 211 L HA 0.578 4.918 4.340 0.000 0.000 0.268 211 L C -1.249 175.710 176.870 0.147 0.000 0.974 211 L CA -0.305 54.615 54.840 0.132 0.000 0.826 211 L CB 1.633 43.825 42.059 0.221 0.000 1.291 211 L HN 0.353 nan 8.230 nan 0.000 0.406 212 K N 4.675 125.120 120.400 0.075 0.000 2.259 212 K HA 0.602 4.922 4.320 0.000 0.000 0.249 212 K C -1.046 175.573 176.600 0.032 0.000 0.942 212 K CA -0.849 55.478 56.287 0.066 0.000 0.816 212 K CB 1.844 34.370 32.500 0.044 0.000 1.155 212 K HN 0.499 nan 8.250 nan 0.000 0.428 213 L N 1.647 122.893 121.223 0.038 0.000 2.578 213 L HA -0.038 4.302 4.340 0.000 0.000 0.279 213 L C 1.363 178.231 176.870 -0.004 0.000 1.227 213 L CA 1.104 55.949 54.840 0.008 0.000 0.900 213 L CB -0.184 41.889 42.059 0.023 0.000 1.144 213 L HN 1.118 nan 8.230 nan 0.000 0.496 214 G N 1.380 110.171 108.800 -0.015 0.000 2.217 214 G HA2 -0.230 3.730 3.960 0.000 0.000 0.246 214 G HA3 -0.230 3.730 3.960 0.000 0.000 0.246 214 G C 0.122 175.013 174.900 -0.014 0.000 0.990 214 G CA -0.190 44.899 45.100 -0.018 0.000 0.627 214 G HN 0.611 nan 8.290 nan 0.000 0.522 215 D N 0.527 120.919 120.400 -0.014 0.000 2.399 215 D HA 0.445 5.085 4.640 0.000 0.000 0.241 215 D C 1.045 177.340 176.300 -0.007 0.000 1.133 215 D CA 0.165 54.159 54.000 -0.011 0.000 0.890 215 D CB 0.692 41.487 40.800 -0.007 0.000 1.201 215 D HN 0.372 nan 8.370 nan 0.000 0.432 216 I N 1.763 122.333 120.570 0.000 0.000 2.331 216 I HA 0.252 4.422 4.170 0.000 0.000 0.292 216 I C 0.238 176.348 176.117 -0.013 0.000 0.998 216 I CA -0.716 60.584 61.300 -0.000 0.000 1.267 216 I CB 1.107 39.114 38.000 0.010 0.000 1.386 216 I HN 0.050 nan 8.210 nan 0.000 0.476 217 V N 2.778 122.679 119.914 -0.021 0.000 3.040 217 V HA 0.941 5.061 4.120 0.000 0.000 0.312 217 V C -0.333 175.741 176.094 -0.033 0.000 1.115 217 V CA -0.792 61.488 62.300 -0.033 0.000 0.998 217 V CB 1.702 33.495 31.823 -0.051 0.000 1.042 217 V HN 0.766 nan 8.190 nan 0.000 0.433 218 A N 2.977 125.773 122.820 -0.040 0.000 2.312 218 A HA 0.911 5.231 4.320 0.000 0.000 0.328 218 A C -0.539 177.007 177.584 -0.062 0.000 1.158 218 A CA -0.746 51.267 52.037 -0.040 0.000 0.821 218 A CB 0.762 19.740 19.000 -0.036 0.000 1.170 218 A HN 0.933 nan 8.150 nan 0.000 0.490 219 I N 2.041 122.578 120.570 -0.055 0.000 2.382 219 I HA 0.183 4.353 4.170 0.000 0.000 0.285 219 I C -0.016 176.059 176.117 -0.070 0.000 1.007 219 I CA -0.130 61.112 61.300 -0.097 0.000 1.142 219 I CB 1.615 39.560 38.000 -0.091 0.000 1.289 219 I HN 0.709 nan 8.210 nan 0.000 0.453 220 Q N 5.271 125.014 119.800 -0.094 0.000 2.314 220 Q HA 0.104 4.444 4.340 0.000 0.000 0.258 220 Q C -0.279 175.705 176.000 -0.027 0.000 0.954 220 Q CA -0.072 55.699 55.803 -0.053 0.000 0.890 220 Q CB 0.643 29.353 28.738 -0.048 0.000 1.210 220 Q HN 0.529 nan 8.270 nan 0.000 0.410 221 D N 0.820 121.215 120.400 -0.010 0.000 2.945 221 D HA -0.189 4.451 4.640 0.000 0.000 0.225 221 D C -0.762 175.591 176.300 0.088 0.000 1.158 221 D CA 1.176 55.144 54.000 -0.053 0.000 0.805 221 D CB -1.248 39.507 40.800 -0.074 0.000 1.098 221 D HN 0.607 nan 8.370 nan 0.000 0.426 222 H N 0.082 119.126 119.070 -0.042 0.000 2.529 222 H HA 0.378 4.934 4.556 0.000 0.000 0.348 222 H C -0.473 174.848 175.328 -0.011 0.000 1.079 222 H CA -0.857 55.197 56.048 0.010 0.000 1.198 222 H CB 1.764 31.604 29.762 0.130 0.000 1.521 222 H HN -0.080 nan 8.280 nan 0.000 0.514 223 D N 1.638 122.049 120.400 0.019 0.000 2.177 223 D HA 0.110 4.750 4.640 0.000 0.000 0.247 223 D C -0.034 176.241 176.300 -0.041 0.000 1.063 223 D CA -0.386 53.603 54.000 -0.018 0.000 0.867 223 D CB 0.860 41.636 40.800 -0.041 0.000 1.168 223 D HN 0.459 nan 8.370 nan 0.000 0.445 224 N N 2.317 120.986 118.700 -0.052 0.000 2.433 224 N HA 0.052 4.792 4.740 0.000 0.000 0.270 224 N C 0.299 175.713 175.510 -0.161 0.000 1.354 224 N CA -0.051 52.945 53.050 -0.090 0.000 0.889 224 N CB 0.984 39.447 38.487 -0.040 0.000 1.285 224 N HN 0.237 nan 8.380 nan 0.000 0.503 225 S N -0.098 115.466 115.700 -0.228 0.000 2.383 225 S HA -0.020 4.450 4.470 0.000 0.000 0.227 225 S C 0.663 174.742 174.600 -0.868 0.000 1.026 225 S CA 1.340 59.223 58.200 -0.528 0.000 0.981 225 S CB 0.167 63.019 63.200 -0.579 0.000 0.818 225 S HN 0.420 nan 8.310 nan 0.000 0.472 226 Y N -0.012 120.261 120.300 -0.045 0.000 3.034 226 Y HA 0.479 5.029 4.550 0.000 0.000 0.139 226 Y C 1.620 177.485 175.900 -0.058 0.000 0.876 226 Y CA -0.589 57.485 58.100 -0.044 0.000 1.866 226 Y CB -0.828 37.609 38.460 -0.038 0.000 1.273 226 Y HN 0.160 nan 8.280 nan 0.000 0.317 227 G N 0.926 109.793 108.800 0.112 0.000 2.634 227 G HA2 0.388 4.348 3.960 0.000 0.000 0.255 227 G HA3 0.388 4.348 3.960 0.000 0.000 0.255 227 G C -0.893 173.953 174.900 -0.091 0.000 1.205 227 G CA -0.289 44.810 45.100 -0.002 0.000 0.884 227 G HN 0.057 nan 8.290 nan 0.000 0.549 228 V N 0.757 120.572 119.914 -0.166 0.000 2.461 228 V HA 0.541 4.661 4.120 0.000 0.000 0.275 228 V C 1.215 177.089 176.094 -0.366 0.000 1.047 228 V CA 1.048 63.140 62.300 -0.346 0.000 0.955 228 V CB 0.540 32.083 31.823 -0.467 0.000 0.988 228 V HN 1.766 nan 8.190 nan 0.000 0.471 229 G N 3.917 112.473 108.800 -0.408 0.000 2.171 229 G HA2 -0.230 3.730 3.960 0.000 0.000 0.238 229 G HA3 -0.230 3.730 3.960 0.000 0.000 0.238 229 G C 0.047 174.663 174.900 -0.474 0.000 1.039 229 G CA 0.162 45.033 45.100 -0.381 0.000 0.759 229 G HN 0.852 nan 8.290 nan 0.000 0.501 230 K N 0.577 120.790 120.400 -0.312 0.000 2.382 230 K HA 0.350 4.670 4.320 0.000 0.000 0.286 230 K C 0.388 176.844 176.600 -0.241 0.000 1.062 230 K CA -0.811 55.357 56.287 -0.198 0.000 1.000 230 K CB -0.365 32.078 32.500 -0.094 0.000 0.954 230 K HN 0.397 nan 8.250 nan 0.000 0.470 231 Y N 4.574 124.723 120.300 -0.253 0.000 2.620 231 Y HA 0.136 4.686 4.550 0.000 0.000 0.330 231 Y C -0.198 175.701 175.900 -0.003 0.000 1.186 231 Y CA 0.399 58.458 58.100 -0.069 0.000 1.467 231 Y CB 0.468 38.947 38.460 0.032 0.000 1.262 231 Y HN 0.683 nan 8.280 nan 0.000 0.550 232 R N 5.648 125.706 120.500 -0.736 0.000 2.523 232 R HA 0.233 4.573 4.340 0.000 0.000 0.278 232 R C -1.558 174.360 176.300 -0.636 0.000 1.150 232 R CA -1.012 54.745 56.100 -0.571 0.000 0.987 232 R CB 0.848 31.021 30.300 -0.212 0.000 1.232 232 R HN 0.674 nan 8.270 nan 0.000 0.424 233 K N 2.491 122.564 120.400 -0.545 0.000 2.453 233 K HA 0.154 4.474 4.320 0.000 0.000 0.280 233 K C 0.892 177.408 176.600 -0.139 0.000 1.045 233 K CA 2.011 58.146 56.287 -0.254 0.000 1.059 233 K CB 0.339 32.818 32.500 -0.036 0.000 0.901 233 K HN 0.792 nan 8.250 nan 0.000 0.475 234 G N 2.058 110.795 108.800 -0.105 0.000 2.195 234 G HA2 -0.270 3.690 3.960 0.000 0.000 0.246 234 G HA3 -0.270 3.690 3.960 0.000 0.000 0.246 234 G C 0.254 175.114 174.900 -0.066 0.000 0.984 234 G CA 0.003 45.064 45.100 -0.065 0.000 0.633 234 G HN 0.945 nan 8.290 nan 0.000 0.525 235 A N -0.647 122.119 122.820 -0.090 0.000 2.366 235 A HA 0.821 5.141 4.320 0.000 0.000 0.249 235 A C 0.362 177.925 177.584 -0.034 0.000 1.084 235 A CA 0.540 52.542 52.037 -0.058 0.000 0.794 235 A CB 1.484 20.448 19.000 -0.061 0.000 1.034 235 A HN 1.840 nan 8.150 nan 0.000 0.491 236 V N 0.649 120.552 119.914 -0.018 0.000 2.971 236 V HA 0.738 4.858 4.120 0.000 0.000 0.309 236 V C -0.482 175.617 176.094 0.008 0.000 1.130 236 V CA -0.214 62.082 62.300 -0.007 0.000 0.964 236 V CB 2.423 34.231 31.823 -0.025 0.000 1.029 236 V HN 1.062 nan 8.190 nan 0.000 0.427 237 S N 6.085 121.800 115.700 0.026 0.000 2.568 237 S HA 0.784 5.254 4.470 0.000 0.000 0.293 237 S C -1.154 173.459 174.600 0.022 0.000 1.089 237 S CA -0.585 57.639 58.200 0.039 0.000 0.945 237 S CB 1.673 64.934 63.200 0.101 0.000 1.077 237 S HN 0.662 nan 8.310 nan 0.000 0.485 238 I N 1.777 122.362 120.570 0.024 0.000 2.530 238 I HA 0.769 4.939 4.170 0.000 0.000 0.297 238 I C 0.650 176.786 176.117 0.032 0.000 1.011 238 I CA -0.304 61.006 61.300 0.017 0.000 1.107 238 I CB 1.119 39.128 38.000 0.016 0.000 1.285 238 I HN 0.821 nan 8.210 nan 0.000 0.436 239 G N 4.006 112.817 108.800 0.019 0.000 2.687 239 G HA2 0.665 4.625 3.960 0.000 0.000 0.291 239 G HA3 0.665 4.625 3.960 0.000 0.000 0.291 239 G C -1.867 173.037 174.900 0.006 0.000 1.420 239 G CA -0.426 44.689 45.100 0.025 0.000 0.796 239 G HN 0.291 nan 8.290 nan 0.000 0.485 240 V N 0.094 120.013 119.914 0.007 0.000 2.555 240 V HA 0.475 4.595 4.120 0.000 0.000 0.302 240 V C 0.068 176.144 176.094 -0.030 0.000 1.038 240 V CA -0.760 61.539 62.300 -0.003 0.000 0.887 240 V CB 1.728 33.560 31.823 0.015 0.000 0.991 240 V HN 0.580 nan 8.190 nan 0.000 0.434 241 V N 5.481 125.365 119.914 -0.049 0.000 2.508 241 V HA 0.155 4.275 4.120 0.000 0.000 0.281 241 V C 0.904 176.945 176.094 -0.087 0.000 1.041 241 V CA 0.607 62.851 62.300 -0.094 0.000 1.016 241 V CB 1.381 33.154 31.823 -0.083 0.000 0.984 241 V HN 0.856 nan 8.190 nan 0.000 0.478 242 V N 1.630 121.460 119.914 -0.140 0.000 3.562 242 V HA 0.417 4.537 4.120 0.000 0.000 0.270 242 V C 0.268 176.339 176.094 -0.037 0.000 1.418 242 V CA 0.688 62.948 62.300 -0.067 0.000 1.033 242 V CB -0.395 31.425 31.823 -0.005 0.000 0.820 242 V HN 1.020 nan 8.190 nan 0.000 0.441 243 H N -0.627 118.380 119.070 -0.106 0.000 2.990 243 H HA 0.825 5.381 4.556 0.000 0.000 0.343 243 H C -0.119 175.115 175.328 -0.156 0.000 1.270 243 H CA -0.210 55.758 56.048 -0.134 0.000 1.118 243 H CB 0.956 30.599 29.762 -0.199 0.000 1.861 243 H HN 0.220 nan 8.280 nan 0.000 0.544 244 S N 0.797 116.556 115.700 0.098 0.000 2.641 244 S HA 0.641 5.111 4.470 0.000 0.000 0.261 244 S C 0.675 175.225 174.600 -0.083 0.000 1.257 244 S CA -0.456 57.734 58.200 -0.018 0.000 0.983 244 S CB 0.384 63.603 63.200 0.032 0.000 0.990 244 S HN 1.099 nan 8.310 nan 0.000 0.572 245 A N -0.248 122.414 122.820 -0.264 0.000 2.475 245 A HA 0.479 4.799 4.320 0.000 0.000 0.239 245 A C 0.243 177.745 177.584 -0.138 0.000 1.087 245 A CA -0.331 51.525 52.037 -0.302 0.000 0.779 245 A CB -0.895 17.845 19.000 -0.434 0.000 1.036 245 A HN 1.000 nan 8.150 nan 0.000 0.506 246 C N -0.638 118.595 119.300 -0.111 0.000 2.898 246 C HA 0.523 4.983 4.460 0.000 0.000 0.304 246 C C 1.603 176.603 174.990 0.017 0.000 1.237 246 C CA -0.003 58.954 59.018 -0.102 0.000 1.529 246 C CB 1.235 28.811 27.740 -0.272 0.000 2.021 246 C HN 0.989 nan 8.230 nan 0.000 0.474 247 V N -0.274 119.668 119.914 0.047 0.000 2.878 247 V HA 0.105 4.225 4.120 0.000 0.000 0.250 247 V C 0.862 177.005 176.094 0.082 0.000 1.075 247 V CA 0.926 63.268 62.300 0.069 0.000 1.096 247 V CB -0.543 31.322 31.823 0.070 0.000 0.724 247 V HN 0.731 nan 8.190 nan 0.000 0.467 248 S N 1.441 117.196 115.700 0.092 0.000 2.592 248 S HA 0.706 5.176 4.470 0.000 0.000 0.271 248 S C 0.538 175.257 174.600 0.199 0.000 1.326 248 S CA 0.067 58.344 58.200 0.128 0.000 1.024 248 S CB 1.163 64.424 63.200 0.102 0.000 0.921 248 S HN 0.949 nan 8.310 nan 0.000 0.527 249 A N 1.227 124.150 122.820 0.171 0.000 2.546 249 A HA 0.467 4.787 4.320 0.000 0.000 0.243 249 A C 1.520 179.219 177.584 0.192 0.000 1.063 249 A CA 0.356 52.482 52.037 0.149 0.000 0.757 249 A CB -1.194 17.869 19.000 0.105 0.000 0.991 249 A HN 1.804 nan 8.150 nan 0.000 0.503 250 G N 1.663 110.533 108.800 0.116 0.000 2.195 250 G HA2 -0.187 3.773 3.960 0.000 0.000 0.246 250 G HA3 -0.187 3.773 3.960 0.000 0.000 0.246 250 G C 0.245 175.112 174.900 -0.056 0.000 0.984 250 G CA 0.503 45.616 45.100 0.021 0.000 0.633 250 G HN 1.051 nan 8.290 nan 0.000 0.525 251 H N 0.045 119.163 119.070 0.081 0.000 2.676 251 H HA 0.685 5.241 4.556 0.000 0.000 0.352 251 H C 0.626 175.953 175.328 -0.003 0.000 1.193 251 H CA 0.184 56.271 56.048 0.065 0.000 1.243 251 H CB 1.903 31.723 29.762 0.097 0.000 1.751 251 H HN 0.928 nan 8.280 nan 0.000 0.567 252 G N 0.294 109.142 108.800 0.080 0.000 2.323 252 G HA2 0.101 4.061 3.960 0.000 0.000 0.291 252 G HA3 0.101 4.061 3.960 0.000 0.000 0.291 252 G C -3.169 171.660 174.900 -0.119 0.000 1.278 252 G CA -1.029 44.051 45.100 -0.034 0.000 0.860 252 G HN 0.239 nan 8.290 nan 0.000 0.504 253 P HA 0.323 nan 4.420 nan 0.000 0.264 253 P C 0.620 177.617 177.300 -0.504 0.000 1.193 253 P CA 0.693 63.557 63.100 -0.394 0.000 0.763 253 P CB 0.747 32.258 31.700 -0.314 0.000 0.810 254 G N 2.253 110.417 108.800 -1.059 0.000 2.503 254 G HA2 0.460 4.420 3.960 0.000 0.000 0.257 254 G HA3 0.460 4.420 3.960 0.000 0.000 0.257 254 G C -0.972 173.719 174.900 -0.348 0.000 1.214 254 G CA -0.263 44.428 45.100 -0.682 0.000 0.839 254 G HN 0.365 nan 8.290 nan 0.000 0.559 255 V N 1.392 121.206 119.914 -0.167 0.000 2.577 255 V HA 0.313 4.433 4.120 0.000 0.000 0.303 255 V C -0.209 175.917 176.094 0.053 0.000 1.042 255 V CA -0.698 61.547 62.300 -0.091 0.000 0.872 255 V CB 1.873 33.602 31.823 -0.156 0.000 0.998 255 V HN 0.550 nan 8.190 nan 0.000 0.423 256 V N 5.562 125.509 119.914 0.054 0.000 2.407 256 V HA 0.340 4.460 4.120 0.000 0.000 0.278 256 V C 0.177 176.323 176.094 0.087 0.000 1.037 256 V CA -0.514 61.843 62.300 0.095 0.000 0.900 256 V CB 1.792 33.661 31.823 0.076 0.000 0.983 256 V HN 0.631 nan 8.190 nan 0.000 0.459 257 V N 6.902 126.884 119.914 0.113 0.000 2.555 257 V HA 0.180 4.300 4.120 0.000 0.000 0.286 257 V C 1.039 177.160 176.094 0.046 0.000 1.044 257 V CA 0.374 62.730 62.300 0.092 0.000 1.026 257 V CB 1.129 33.013 31.823 0.101 0.000 0.981 257 V HN 0.898 nan 8.190 nan 0.000 0.480 258 I N 1.523 122.117 120.570 0.041 0.000 4.288 258 I HA 0.505 4.675 4.170 0.000 0.000 0.331 258 I C 0.333 176.465 176.117 0.025 0.000 1.322 258 I CA 0.372 61.691 61.300 0.032 0.000 1.149 258 I CB 0.506 38.545 38.000 0.065 0.000 1.112 258 I HN 0.568 nan 8.210 nan 0.000 0.403 259 M N 0.913 120.527 119.600 0.024 0.000 2.414 259 M HA 0.490 4.970 4.480 0.000 0.000 0.287 259 M C -1.605 174.692 176.300 -0.004 0.000 1.181 259 M CA -0.155 55.152 55.300 0.012 0.000 0.933 259 M CB 2.536 35.169 32.600 0.056 0.000 1.732 259 M HN 0.042 nan 8.290 nan 0.000 0.486 260 T N 2.163 116.700 114.554 -0.030 0.000 2.932 260 T HA 0.910 5.260 4.350 0.000 0.000 0.318 260 T C -0.825 173.849 174.700 -0.045 0.000 1.265 260 T CA 0.456 62.536 62.100 -0.033 0.000 1.036 260 T CB 1.897 70.737 68.868 -0.047 0.000 1.209 260 T HN 1.155 nan 8.240 nan 0.000 0.484 261 G N 2.408 111.187 108.800 -0.035 0.000 2.360 261 G HA2 0.376 4.336 3.960 0.000 0.000 0.276 261 G HA3 0.376 4.336 3.960 0.000 0.000 0.276 261 G C -1.818 173.064 174.900 -0.029 0.000 1.256 261 G CA -0.470 44.610 45.100 -0.033 0.000 0.890 261 G HN 0.836 nan 8.290 nan 0.000 0.486 262 D N -0.372 120.013 120.400 -0.026 0.000 2.225 262 D HA 0.407 5.047 4.640 0.000 0.000 0.249 262 D C 1.764 178.044 176.300 -0.034 0.000 1.052 262 D CA 0.198 54.181 54.000 -0.028 0.000 0.909 262 D CB 1.352 42.140 40.800 -0.020 0.000 1.186 262 D HN 0.576 nan 8.370 nan 0.000 0.431 263 E N 1.065 121.243 120.200 -0.037 0.000 2.273 263 E HA -0.275 4.075 4.350 0.000 0.000 0.198 263 E C 1.328 177.902 176.600 -0.044 0.000 1.002 263 E CA 1.354 57.730 56.400 -0.042 0.000 0.828 263 E CB -0.245 29.434 29.700 -0.035 0.000 0.747 263 E HN 0.371 nan 8.360 nan 0.000 0.491 264 S N 0.326 116.006 115.700 -0.032 0.000 2.453 264 S HA -0.034 4.436 4.470 0.000 0.000 0.231 264 S C 1.722 176.301 174.600 -0.034 0.000 1.005 264 S CA 0.518 58.702 58.200 -0.028 0.000 0.949 264 S CB 0.136 63.328 63.200 -0.014 0.000 0.774 264 S HN 0.144 nan 8.310 nan 0.000 0.510 265 K N 0.511 120.888 120.400 -0.038 0.000 2.329 265 K HA 0.420 4.740 4.320 0.000 0.000 0.198 265 K C 0.394 176.939 176.600 -0.092 0.000 1.085 265 K CA 0.228 56.491 56.287 -0.040 0.000 0.961 265 K CB 0.228 32.725 32.500 -0.005 0.000 0.971 265 K HN 0.426 nan 8.250 nan 0.000 0.502 266 I N 3.315 123.830 120.570 -0.091 0.000 2.312 266 I HA 0.212 4.382 4.170 0.000 0.000 0.290 266 I C -0.332 175.705 176.117 -0.133 0.000 1.008 266 I CA -0.450 60.783 61.300 -0.111 0.000 1.226 266 I CB 0.931 38.889 38.000 -0.070 0.000 1.371 266 I HN -0.196 nan 8.210 nan 0.000 0.468 267 L N 8.534 129.633 121.223 -0.207 0.000 2.313 267 L HA 0.417 4.757 4.340 0.000 0.000 0.273 267 L C -2.437 174.364 176.870 -0.114 0.000 1.028 267 L CA -1.867 52.847 54.840 -0.209 0.000 0.871 267 L CB 0.905 42.710 42.059 -0.424 0.000 1.242 267 L HN 0.239 nan 8.230 nan 0.000 0.434 268 P HA 0.082 nan 4.420 nan 0.000 0.271 268 P C -0.686 176.613 177.300 -0.003 0.000 1.216 268 P CA -0.020 63.062 63.100 -0.030 0.000 0.771 268 P CB 0.734 32.416 31.700 -0.031 0.000 0.864 269 E N 2.143 122.352 120.200 0.015 0.000 2.145 269 E HA 0.158 4.508 4.350 0.000 0.000 0.262 269 E C -0.309 176.294 176.600 0.005 0.000 0.883 269 E CA -0.608 55.808 56.400 0.027 0.000 0.748 269 E CB 1.398 31.130 29.700 0.054 0.000 1.140 269 E HN 0.465 nan 8.360 nan 0.000 0.417 270 E N 2.495 122.695 120.200 -0.000 0.000 2.351 270 E HA 0.202 4.552 4.350 0.000 0.000 0.266 270 E C -0.245 176.350 176.600 -0.009 0.000 1.031 270 E CA -0.335 56.060 56.400 -0.008 0.000 0.911 270 E CB 0.566 30.260 29.700 -0.011 0.000 0.986 270 E HN 0.317 nan 8.360 nan 0.000 0.446 271 V N 0.989 120.896 119.914 -0.011 0.000 3.126 271 V HA 0.366 4.486 4.120 0.000 0.000 0.314 271 V C 0.737 176.822 176.094 -0.014 0.000 1.138 271 V CA -0.678 61.615 62.300 -0.012 0.000 1.034 271 V CB 1.838 33.655 31.823 -0.010 0.000 1.075 271 V HN 0.780 nan 8.190 nan 0.000 0.442 272 E N 0.124 120.314 120.200 -0.016 0.000 2.106 272 E HA 0.038 4.388 4.350 0.000 0.000 0.192 272 E C 0.915 177.503 176.600 -0.020 0.000 0.984 272 E CA 1.152 57.541 56.400 -0.018 0.000 0.806 272 E CB 0.237 29.926 29.700 -0.019 0.000 0.750 272 E HN 0.606 nan 8.360 nan 0.000 0.458 273 R N -0.659 119.829 120.500 -0.020 0.000 2.564 273 R HA 0.569 4.909 4.340 0.000 0.000 0.284 273 R C -2.014 174.276 176.300 -0.017 0.000 1.031 273 R CA -0.286 55.798 56.100 -0.027 0.000 0.904 273 R CB 1.871 32.147 30.300 -0.039 0.000 1.199 273 R HN -0.021 nan 8.270 nan 0.000 0.443 274 A N 4.414 127.225 122.820 -0.016 0.000 2.604 274 A HA 0.378 4.698 4.320 0.000 0.000 0.285 274 A C -1.739 175.847 177.584 0.003 0.000 1.095 274 A CA -0.713 51.332 52.037 0.015 0.000 0.842 274 A CB 1.001 20.015 19.000 0.023 0.000 1.385 274 A HN 0.661 nan 8.150 nan 0.000 0.404 275 N N 2.742 121.420 118.700 -0.036 0.000 2.455 275 N HA 0.208 4.948 4.740 0.000 0.000 0.285 275 N C 0.754 176.181 175.510 -0.137 0.000 1.080 275 N CA -0.368 52.638 53.050 -0.074 0.000 0.932 275 N CB 1.613 40.037 38.487 -0.104 0.000 1.610 275 N HN 0.705 nan 8.380 nan 0.000 0.493 276 I N 1.215 121.771 120.570 -0.023 0.000 2.657 276 I HA -0.165 4.005 4.170 0.000 0.000 0.261 276 I C 1.743 177.780 176.117 -0.135 0.000 1.212 276 I CA 1.390 62.709 61.300 0.032 0.000 1.453 276 I CB -0.233 37.797 38.000 0.050 0.000 1.092 276 I HN 0.413 nan 8.210 nan 0.000 0.452 277 S N 0.805 116.387 115.700 -0.196 0.000 2.447 277 S HA -0.173 4.297 4.470 0.000 0.000 0.233 277 S C 1.479 175.900 174.600 -0.298 0.000 1.006 277 S CA 1.132 59.193 58.200 -0.233 0.000 0.957 277 S CB -0.601 62.482 63.200 -0.196 0.000 0.773 277 S HN 0.493 nan 8.310 nan 0.000 0.507 278 D N 0.952 121.065 120.400 -0.479 0.000 2.263 278 D HA -0.070 4.570 4.640 0.000 0.000 0.208 278 D C 0.606 176.597 176.300 -0.515 0.000 0.971 278 D CA 1.131 54.775 54.000 -0.594 0.000 0.867 278 D CB -0.242 40.034 40.800 -0.873 0.000 0.929 278 D HN 0.688 nan 8.370 nan 0.000 0.492 279 Y N -0.909 119.314 120.300 -0.128 0.000 2.531 279 Y HA 0.345 4.895 4.550 0.000 0.000 0.249 279 Y C 1.718 177.472 175.900 -0.244 0.000 1.168 279 Y CA -0.194 57.816 58.100 -0.150 0.000 1.226 279 Y CB 0.356 38.731 38.460 -0.142 0.000 1.177 279 Y HN -0.126 nan 8.280 nan 0.000 0.527 280 L N -2.101 119.008 121.223 -0.189 0.000 2.920 280 L HA 0.221 4.561 4.340 0.000 0.000 0.168 280 L C 0.771 177.559 176.870 -0.138 0.000 1.141 280 L CA -0.100 54.471 54.840 -0.449 0.000 0.859 280 L CB -0.366 41.372 42.059 -0.535 0.000 1.398 280 L HN -0.250 nan 8.230 nan 0.000 0.517 281 V N 0.000 119.856 119.914 -0.097 0.000 2.409 281 V HA 0.000 4.120 4.120 0.000 0.000 0.244 281 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 281 V CB 0.000 31.717 31.823 -0.177 0.000 1.184 281 V HN 0.000 nan 8.190 nan 0.000 0.556