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 1xfb_1_A DATA FIRST_RESID 3 DATA SEQUENCE HSYPALSAEQ KKELSDIALR IVAPGKGILA ADESVGSMAK RLSQIGVENT DATA SEQUENCE EENRRLYRQV LFSADDRVKK CIGGVIFFHE TLYQKDDNGV PFVRTIQDKG DATA SEQUENCE IVVGIKVDKG VVPLAGTDGE TTTQGLDGLS ERCAQYKKDG ADFAKWRCVL DATA SEQUENCE KISERTPSAL AILENANVLA RYASICQQNG IVPIVEPEIL PDGDHDLKRC DATA SEQUENCE QYVTEKVLAA VYKALSDHHV YLEGTLLKPN MVTPGHACPI KYTPEEIAMA DATA SEQUENCE TVTALRRTVP PAVPGVTFLS GGQSEEEASF NLNAINRCPL PRPWALTFSY DATA SEQUENCE GRALQASALN AWRGQRDNAG AATEEFIKRA EVNGLAAQGK YE 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.421 175.328 0.155 0.000 0.993 3 H CA 0.000 56.172 56.048 0.206 0.000 1.023 3 H CB 0.000 29.834 29.762 0.120 0.000 1.292 4 S N 1.024 116.812 115.700 0.146 0.000 2.528 4 S HA 0.390 4.865 4.470 0.008 0.000 0.303 4 S C -1.066 173.398 174.600 -0.226 0.000 1.123 4 S CA -0.626 57.544 58.200 -0.050 0.000 1.138 4 S CB -0.067 63.090 63.200 -0.072 0.000 0.984 4 S HN 0.286 nan 8.310 nan 0.000 0.474 5 Y N 1.599 121.836 120.300 -0.104 0.000 2.944 5 Y HA 0.392 4.946 4.550 0.007 0.000 0.335 5 Y C -2.209 173.632 175.900 -0.098 0.000 1.075 5 Y CA -2.537 55.517 58.100 -0.077 0.000 1.240 5 Y CB -0.266 38.161 38.460 -0.056 0.000 1.167 5 Y HN 0.523 nan 8.280 nan 0.000 0.555 6 P HA -0.195 nan 4.420 nan 0.000 0.238 6 P C 0.679 177.968 177.300 -0.018 0.000 1.066 6 P CA 0.779 63.858 63.100 -0.036 0.000 0.836 6 P CB 0.473 32.146 31.700 -0.044 0.000 0.743 7 A N 3.924 126.727 122.820 -0.029 0.000 1.930 7 A HA -0.016 4.309 4.320 0.008 0.000 0.217 7 A C 0.829 178.392 177.584 -0.035 0.000 1.175 7 A CA 1.134 53.165 52.037 -0.010 0.000 0.627 7 A CB -0.166 18.847 19.000 0.021 0.000 0.815 7 A HN 0.501 nan 8.150 nan 0.000 0.443 8 L N -0.386 120.791 121.223 -0.077 0.000 2.370 8 L HA 0.404 4.749 4.340 0.008 0.000 0.266 8 L C 0.368 177.165 176.870 -0.122 0.000 1.002 8 L CA -0.769 53.999 54.840 -0.120 0.000 0.818 8 L CB 2.243 44.168 42.059 -0.222 0.000 1.325 8 L HN 0.285 nan 8.230 nan 0.000 0.418 9 S N 0.842 116.481 115.700 -0.103 0.000 2.634 9 S HA 0.428 4.903 4.470 0.008 0.000 0.261 9 S C 1.082 175.616 174.600 -0.109 0.000 1.271 9 S CA 0.026 58.175 58.200 -0.084 0.000 0.985 9 S CB 1.547 64.712 63.200 -0.058 0.000 0.968 9 S HN 0.720 nan 8.310 nan 0.000 0.568 10 A N 0.894 123.667 122.820 -0.079 0.000 1.902 10 A HA -0.075 4.250 4.320 0.008 0.000 0.217 10 A C 2.179 179.723 177.584 -0.067 0.000 1.181 10 A CA 1.410 53.403 52.037 -0.072 0.000 0.623 10 A CB -1.011 17.965 19.000 -0.041 0.000 0.818 10 A HN 0.920 nan 8.150 nan 0.000 0.443 11 E N 0.211 120.379 120.200 -0.053 0.000 2.058 11 E HA -0.273 4.082 4.350 0.008 0.000 0.194 11 E C 2.147 178.716 176.600 -0.052 0.000 0.997 11 E CA 1.568 57.944 56.400 -0.040 0.000 0.801 11 E CB -0.540 29.142 29.700 -0.030 0.000 0.746 11 E HN 0.805 nan 8.360 nan 0.000 0.450 12 Q N 1.063 120.818 119.800 -0.075 0.000 2.061 12 Q HA -0.141 4.204 4.340 0.008 0.000 0.204 12 Q C 2.221 178.139 176.000 -0.137 0.000 0.984 12 Q CA 1.334 57.084 55.803 -0.089 0.000 0.846 12 Q CB -0.202 28.476 28.738 -0.100 0.000 0.902 12 Q HN 0.226 nan 8.270 nan 0.000 0.421 13 K N 0.686 120.933 120.400 -0.254 0.000 2.063 13 K HA -0.203 4.122 4.320 0.008 0.000 0.208 13 K C 2.078 178.645 176.600 -0.057 0.000 1.048 13 K CA 1.265 57.278 56.287 -0.456 0.000 0.928 13 K CB -0.101 32.017 32.500 -0.637 0.000 0.713 13 K HN -0.075 nan 8.250 nan 0.000 0.442 14 K N 1.929 122.316 120.400 -0.022 0.000 1.978 14 K HA -0.229 4.096 4.320 0.008 0.000 0.214 14 K C 1.944 178.572 176.600 0.048 0.000 1.049 14 K CA 2.048 58.358 56.287 0.037 0.000 0.939 14 K CB -0.427 32.080 32.500 0.012 0.000 0.721 14 K HN 0.201 nan 8.250 nan 0.000 0.441 15 E N -0.024 120.189 120.200 0.021 0.000 2.114 15 E HA -0.240 4.115 4.350 0.008 0.000 0.199 15 E C 2.031 178.663 176.600 0.054 0.000 1.008 15 E CA 1.770 58.188 56.400 0.029 0.000 0.810 15 E CB -0.214 29.495 29.700 0.014 0.000 0.739 15 E HN 0.367 nan 8.360 nan 0.000 0.456 16 L N 0.206 121.474 121.223 0.075 0.000 1.994 16 L HA -0.171 4.174 4.340 0.008 0.000 0.208 16 L C 2.869 179.821 176.870 0.136 0.000 1.071 16 L CA 1.325 56.238 54.840 0.121 0.000 0.745 16 L CB -0.652 41.514 42.059 0.179 0.000 0.892 16 L HN 0.190 nan 8.230 nan 0.000 0.431 17 S N -0.277 115.540 115.700 0.194 0.000 2.365 17 S HA -0.232 4.243 4.470 0.008 0.000 0.225 17 S C 1.644 176.279 174.600 0.059 0.000 1.039 17 S CA 1.857 60.134 58.200 0.129 0.000 1.033 17 S CB -0.296 62.999 63.200 0.157 0.000 0.887 17 S HN 0.390 nan 8.310 nan 0.000 0.447 18 D N 1.377 121.809 120.400 0.054 0.000 2.088 18 D HA -0.089 4.556 4.640 0.008 0.000 0.191 18 D C 1.999 178.307 176.300 0.013 0.000 0.992 18 D CA 1.534 55.550 54.000 0.027 0.000 0.831 18 D CB -0.693 40.122 40.800 0.026 0.000 0.973 18 D HN 0.463 nan 8.370 nan 0.000 0.447 19 I N 1.400 121.985 120.570 0.024 0.000 2.145 19 I HA -0.348 3.827 4.170 0.008 0.000 0.244 19 I C 2.527 178.626 176.117 -0.030 0.000 1.075 19 I CA 1.384 62.692 61.300 0.013 0.000 1.332 19 I CB -0.375 37.656 38.000 0.050 0.000 1.033 19 I HN -0.053 nan 8.210 nan 0.000 0.410 20 A N 1.088 123.897 122.820 -0.018 0.000 1.865 20 A HA -0.187 4.138 4.320 0.008 0.000 0.217 20 A C 2.295 179.833 177.584 -0.078 0.000 1.191 20 A CA 1.615 53.618 52.037 -0.057 0.000 0.623 20 A CB -0.968 18.017 19.000 -0.025 0.000 0.826 20 A HN 0.406 nan 8.150 nan 0.000 0.444 21 L N -1.112 120.084 121.223 -0.045 0.000 2.083 21 L HA -0.205 4.140 4.340 0.008 0.000 0.209 21 L C 2.861 179.696 176.870 -0.058 0.000 1.083 21 L CA 1.447 56.260 54.840 -0.044 0.000 0.752 21 L CB -0.488 41.559 42.059 -0.021 0.000 0.899 21 L HN 0.363 nan 8.230 nan 0.000 0.433 22 R N 0.130 120.596 120.500 -0.057 0.000 2.081 22 R HA -0.137 4.208 4.340 0.008 0.000 0.235 22 R C 2.289 178.529 176.300 -0.100 0.000 1.131 22 R CA 1.428 57.492 56.100 -0.060 0.000 0.960 22 R CB -0.439 29.835 30.300 -0.043 0.000 0.856 22 R HN 0.328 nan 8.270 nan 0.000 0.436 23 I N 0.707 121.184 120.570 -0.156 0.000 2.179 23 I HA -0.210 3.965 4.170 0.008 0.000 0.242 23 I C 1.937 177.924 176.117 -0.216 0.000 1.088 23 I CA 1.268 62.422 61.300 -0.243 0.000 1.357 23 I CB -0.247 37.504 38.000 -0.415 0.000 1.051 23 I HN 0.071 nan 8.210 nan 0.000 0.409 24 V N -0.838 118.972 119.914 -0.174 0.000 3.499 24 V HA 0.443 4.568 4.120 0.008 0.000 0.308 24 V C 1.061 177.098 176.094 -0.095 0.000 1.319 24 V CA -0.573 61.638 62.300 -0.149 0.000 1.194 24 V CB -1.596 30.154 31.823 -0.121 0.000 1.072 24 V HN 0.220 nan 8.190 nan 0.000 0.426 25 A N 1.411 124.182 122.820 -0.082 0.000 2.586 25 A HA 0.355 4.680 4.320 0.008 0.000 0.231 25 A C -1.741 175.820 177.584 -0.038 0.000 1.055 25 A CA -0.548 51.459 52.037 -0.049 0.000 0.756 25 A CB -0.778 18.197 19.000 -0.042 0.000 0.988 25 A HN 0.485 nan 8.150 nan 0.000 0.509 26 P HA 0.053 nan 4.420 nan 0.000 0.261 26 P C 1.106 178.410 177.300 0.007 0.000 1.158 26 P CA 2.235 65.335 63.100 0.000 0.000 0.758 26 P CB 0.212 31.914 31.700 0.003 0.000 0.763 27 G N 1.716 110.532 108.800 0.027 0.000 2.186 27 G HA2 -0.313 3.652 3.960 0.008 0.000 0.266 27 G HA3 -0.313 3.652 3.960 0.008 0.000 0.266 27 G C 0.027 174.962 174.900 0.059 0.000 0.982 27 G CA 0.337 45.467 45.100 0.050 0.000 0.670 27 G HN 0.549 nan 8.290 nan 0.000 0.533 28 K N -0.222 120.180 120.400 0.002 0.000 2.203 28 K HA 0.662 4.987 4.320 0.008 0.000 0.251 28 K C 0.609 177.046 176.600 -0.272 0.000 0.944 28 K CA -0.079 56.173 56.287 -0.058 0.000 0.829 28 K CB 1.944 34.396 32.500 -0.079 0.000 1.125 28 K HN 0.305 nan 8.250 nan 0.000 0.430 29 G N 1.478 109.952 108.800 -0.544 0.000 3.086 29 G HA2 0.656 4.621 3.960 0.008 0.000 0.282 29 G HA3 0.656 4.621 3.960 0.008 0.000 0.282 29 G C -1.202 173.175 174.900 -0.872 0.000 1.343 29 G CA -0.752 43.419 45.100 -1.547 0.000 0.895 29 G HN 0.454 nan 8.290 nan 0.000 0.557 30 I N 0.321 120.394 120.570 -0.828 0.000 2.433 30 I HA 0.332 4.507 4.170 0.008 0.000 0.292 30 I C -0.971 175.205 176.117 0.097 0.000 1.001 30 I CA -0.755 60.423 61.300 -0.205 0.000 1.119 30 I CB 2.151 40.080 38.000 -0.119 0.000 1.289 30 I HN 0.274 nan 8.210 nan 0.000 0.438 31 L N 6.917 128.252 121.223 0.186 0.000 2.260 31 L HA 0.606 4.951 4.340 0.008 0.000 0.289 31 L C 0.087 177.048 176.870 0.153 0.000 1.057 31 L CA -0.027 54.955 54.840 0.236 0.000 0.811 31 L CB 0.966 43.163 42.059 0.230 0.000 1.184 31 L HN 0.667 nan 8.230 nan 0.000 0.429 32 A N 5.052 127.966 122.820 0.158 0.000 2.621 32 A HA 0.694 5.019 4.320 0.008 0.000 0.329 32 A C 0.554 178.162 177.584 0.039 0.000 1.458 32 A CA 0.091 52.198 52.037 0.117 0.000 1.052 32 A CB -0.055 19.038 19.000 0.154 0.000 1.142 32 A HN 1.052 nan 8.150 nan 0.000 0.523 33 A N 2.816 125.622 122.820 -0.024 0.000 2.827 33 A HA 0.352 4.677 4.320 0.008 0.000 0.300 33 A C 0.490 178.065 177.584 -0.015 0.000 1.237 33 A CA 0.091 52.073 52.037 -0.092 0.000 0.964 33 A CB -0.174 18.686 19.000 -0.234 0.000 1.143 33 A HN 0.716 nan 8.150 nan 0.000 0.554 34 D N -0.311 120.121 120.400 0.053 0.000 2.538 34 D HA 0.064 4.709 4.640 0.008 0.000 0.234 34 D C -0.547 175.816 176.300 0.106 0.000 1.191 34 D CA -0.165 53.929 54.000 0.157 0.000 0.828 34 D CB -0.083 40.805 40.800 0.147 0.000 0.981 34 D HN 0.307 nan 8.370 nan 0.000 0.490 35 E N 1.149 121.331 120.200 -0.029 0.000 2.406 35 E HA 0.090 4.445 4.350 0.008 0.000 0.258 35 E C 0.420 176.726 176.600 -0.491 0.000 1.043 35 E CA -0.087 56.218 56.400 -0.157 0.000 0.929 35 E CB 0.600 30.225 29.700 -0.126 0.000 0.969 35 E HN 0.264 nan 8.360 nan 0.000 0.462 36 S N 1.753 117.179 115.700 -0.456 0.000 2.566 36 S HA -0.076 4.399 4.470 0.008 0.000 0.280 36 S C 1.268 175.475 174.600 -0.655 0.000 1.343 36 S CA -0.442 57.317 58.200 -0.736 0.000 1.036 36 S CB 1.336 64.418 63.200 -0.197 0.000 0.866 36 S HN 0.481 nan 8.310 nan 0.000 0.526 37 V N 2.904 122.425 119.914 -0.656 0.000 2.688 37 V HA -0.053 4.072 4.120 0.008 0.000 0.256 37 V C 1.902 177.903 176.094 -0.155 0.000 1.084 37 V CA 2.573 64.701 62.300 -0.285 0.000 1.103 37 V CB -1.394 30.387 31.823 -0.069 0.000 0.688 37 V HN 1.049 nan 8.190 nan 0.000 0.480 38 G N -0.021 108.697 108.800 -0.136 0.000 2.454 38 G HA2 -0.223 3.742 3.960 0.008 0.000 0.214 38 G HA3 -0.223 3.742 3.960 0.008 0.000 0.214 38 G C 1.798 176.644 174.900 -0.090 0.000 1.217 38 G CA 1.094 46.145 45.100 -0.082 0.000 0.799 38 G HN 0.737 nan 8.290 nan 0.000 0.538 39 S N 0.156 115.792 115.700 -0.107 0.000 2.419 39 S HA -0.103 4.372 4.470 0.008 0.000 0.233 39 S C 2.245 176.786 174.600 -0.100 0.000 1.016 39 S CA 1.686 59.831 58.200 -0.091 0.000 0.974 39 S CB -0.275 62.873 63.200 -0.087 0.000 0.786 39 S HN 0.167 nan 8.310 nan 0.000 0.492 40 M N 2.332 121.853 119.600 -0.133 0.000 2.296 40 M HA 0.236 4.721 4.480 0.008 0.000 0.265 40 M C 2.146 178.397 176.300 -0.082 0.000 1.064 40 M CA 0.982 56.212 55.300 -0.117 0.000 1.109 40 M CB -0.951 31.562 32.600 -0.144 0.000 1.396 40 M HN 0.421 nan 8.290 nan 0.000 0.430 41 A N -0.154 122.622 122.820 -0.072 0.000 1.877 41 A HA -0.187 4.138 4.320 0.008 0.000 0.216 41 A C 2.173 179.725 177.584 -0.053 0.000 1.186 41 A CA 1.774 53.781 52.037 -0.050 0.000 0.620 41 A CB -0.563 18.412 19.000 -0.041 0.000 0.822 41 A HN 0.521 nan 8.150 nan 0.000 0.443 42 K N -0.558 119.808 120.400 -0.057 0.000 2.026 42 K HA -0.133 4.192 4.320 0.008 0.000 0.208 42 K C 2.317 178.878 176.600 -0.064 0.000 1.048 42 K CA 1.490 57.745 56.287 -0.055 0.000 0.929 42 K CB -0.229 32.241 32.500 -0.051 0.000 0.713 42 K HN 0.403 nan 8.250 nan 0.000 0.439 43 R N 0.755 121.209 120.500 -0.076 0.000 2.081 43 R HA -0.056 4.289 4.340 0.008 0.000 0.235 43 R C 2.434 178.672 176.300 -0.104 0.000 1.131 43 R CA 1.041 57.085 56.100 -0.094 0.000 0.960 43 R CB -0.381 29.850 30.300 -0.115 0.000 0.856 43 R HN 0.177 nan 8.270 nan 0.000 0.436 44 L N 0.780 121.948 121.223 -0.092 0.000 2.093 44 L HA -0.164 4.181 4.340 0.008 0.000 0.208 44 L C 2.774 179.602 176.870 -0.071 0.000 1.085 44 L CA 1.441 56.238 54.840 -0.073 0.000 0.755 44 L CB -0.595 41.445 42.059 -0.031 0.000 0.904 44 L HN 0.310 nan 8.230 nan 0.000 0.435 45 S N -0.272 115.391 115.700 -0.062 0.000 2.383 45 S HA -0.286 4.189 4.470 0.008 0.000 0.229 45 S C 1.817 176.379 174.600 -0.064 0.000 1.030 45 S CA 1.254 59.419 58.200 -0.058 0.000 1.002 45 S CB -0.473 62.698 63.200 -0.048 0.000 0.829 45 S HN 0.503 nan 8.310 nan 0.000 0.467 46 Q N 0.887 120.647 119.800 -0.066 0.000 2.297 46 Q HA 0.033 4.378 4.340 0.008 0.000 0.208 46 Q C 1.788 177.746 176.000 -0.071 0.000 0.981 46 Q CA 1.428 57.192 55.803 -0.064 0.000 0.876 46 Q CB -0.536 28.164 28.738 -0.062 0.000 0.921 46 Q HN 0.982 nan 8.270 nan 0.000 0.446 47 I N -5.071 115.447 120.570 -0.086 0.000 3.856 47 I HA 0.464 4.639 4.170 0.008 0.000 0.330 47 I C 0.751 176.787 176.117 -0.135 0.000 1.546 47 I CA -0.038 61.198 61.300 -0.107 0.000 1.132 47 I CB 0.371 38.302 38.000 -0.115 0.000 1.157 47 I HN 0.118 nan 8.210 nan 0.000 0.440 48 G N 1.823 110.558 108.800 -0.108 0.000 2.552 48 G HA2 -0.265 3.700 3.960 0.008 0.000 0.267 48 G HA3 -0.265 3.700 3.960 0.008 0.000 0.267 48 G C 0.140 174.972 174.900 -0.113 0.000 1.174 48 G CA 0.120 45.155 45.100 -0.108 0.000 0.955 48 G HN 0.971 nan 8.290 nan 0.000 0.546 49 V N 0.220 120.046 119.914 -0.146 0.000 3.910 49 V HA -0.099 4.026 4.120 0.008 0.000 0.510 49 V C 0.620 176.682 176.094 -0.054 0.000 0.682 49 V CA 1.668 63.893 62.300 -0.126 0.000 2.016 49 V CB -0.721 31.010 31.823 -0.153 0.000 2.410 49 V HN 1.152 nan 8.190 nan 0.000 0.511 50 E N 3.151 123.331 120.200 -0.033 0.000 2.392 50 E HA 0.164 4.519 4.350 0.008 0.000 0.264 50 E C 0.601 177.209 176.600 0.014 0.000 1.024 50 E CA -0.130 56.264 56.400 -0.010 0.000 0.903 50 E CB 0.294 29.993 29.700 -0.002 0.000 0.963 50 E HN 0.665 nan 8.360 nan 0.000 0.432 51 N N 2.029 120.735 118.700 0.010 0.000 3.050 51 N HA 0.048 4.793 4.740 0.008 0.000 0.289 51 N C -1.189 174.343 175.510 0.036 0.000 1.209 51 N CA 0.086 53.148 53.050 0.020 0.000 1.154 51 N CB -0.017 38.470 38.487 -0.000 0.000 1.444 51 N HN 0.216 nan 8.380 nan 0.000 0.529 52 T N 0.336 114.924 114.554 0.058 0.000 2.912 52 T HA 0.176 4.531 4.350 0.008 0.000 0.280 52 T C 1.251 176.004 174.700 0.088 0.000 0.989 52 T CA -0.567 61.573 62.100 0.067 0.000 0.995 52 T CB 1.329 70.240 68.868 0.072 0.000 1.077 52 T HN 0.331 nan 8.240 nan 0.000 0.531 53 E N 0.187 120.443 120.200 0.093 0.000 2.107 53 E HA -0.113 4.242 4.350 0.008 0.000 0.191 53 E C 2.019 178.697 176.600 0.130 0.000 0.982 53 E CA 0.549 57.020 56.400 0.118 0.000 0.809 53 E CB 0.155 29.925 29.700 0.116 0.000 0.756 53 E HN 0.464 nan 8.360 nan 0.000 0.459 54 E N 0.950 121.220 120.200 0.117 0.000 2.031 54 E HA -0.148 4.207 4.350 0.008 0.000 0.193 54 E C 1.796 178.494 176.600 0.164 0.000 0.994 54 E CA 0.778 57.255 56.400 0.128 0.000 0.800 54 E CB -0.180 29.584 29.700 0.106 0.000 0.752 54 E HN 0.187 nan 8.360 nan 0.000 0.447 55 N N 0.792 119.595 118.700 0.171 0.000 2.205 55 N HA -0.154 4.591 4.740 0.008 0.000 0.186 55 N C 1.849 177.516 175.510 0.262 0.000 1.015 55 N CA 0.804 54.008 53.050 0.256 0.000 0.862 55 N CB -0.234 38.383 38.487 0.216 0.000 0.986 55 N HN 0.179 nan 8.380 nan 0.000 0.429 56 R N 0.544 121.150 120.500 0.177 0.000 2.062 56 R HA 0.058 4.403 4.340 0.008 0.000 0.229 56 R C 2.271 178.640 176.300 0.116 0.000 1.128 56 R CA 0.572 56.758 56.100 0.142 0.000 0.960 56 R CB -0.200 30.170 30.300 0.118 0.000 0.855 56 R HN 0.191 nan 8.270 nan 0.000 0.432 57 R N 1.231 121.836 120.500 0.174 0.000 2.091 57 R HA -0.147 4.198 4.340 0.008 0.000 0.238 57 R C 2.251 178.658 176.300 0.179 0.000 1.136 57 R CA 1.403 57.659 56.100 0.260 0.000 0.959 57 R CB -0.336 30.112 30.300 0.248 0.000 0.856 57 R HN 0.177 nan 8.270 nan 0.000 0.437 58 L N -0.449 120.852 121.223 0.130 0.000 1.989 58 L HA -0.248 4.097 4.340 0.008 0.000 0.211 58 L C 2.553 179.263 176.870 -0.268 0.000 1.071 58 L CA 1.690 56.569 54.840 0.066 0.000 0.749 58 L CB -0.817 41.399 42.059 0.261 0.000 0.890 58 L HN 0.274 nan 8.230 nan 0.000 0.431 59 Y N 1.050 120.995 120.300 -0.591 0.000 2.145 59 Y HA -0.209 4.346 4.550 0.008 0.000 0.286 59 Y C 2.763 178.176 175.900 -0.812 0.000 1.145 59 Y CA 1.359 58.814 58.100 -1.076 0.000 1.148 59 Y CB -0.232 37.683 38.460 -0.908 0.000 0.981 59 Y HN 0.009 nan 8.280 nan 0.000 0.507 60 R N 0.499 120.461 120.500 -0.896 0.000 2.127 60 R HA -0.218 4.127 4.340 0.008 0.000 0.238 60 R C 2.240 177.607 176.300 -1.554 0.000 1.134 60 R CA 1.617 56.905 56.100 -1.354 0.000 0.975 60 R CB -0.985 28.732 30.300 -0.972 0.000 0.865 60 R HN 0.591 nan 8.270 nan 0.000 0.447 61 Q N 0.759 120.039 119.800 -0.865 0.000 2.084 61 Q HA -0.100 4.245 4.340 0.008 0.000 0.202 61 Q C 1.993 177.705 176.000 -0.481 0.000 0.978 61 Q CA 1.405 56.930 55.803 -0.463 0.000 0.844 61 Q CB 0.125 28.885 28.738 0.037 0.000 0.898 61 Q HN 0.099 nan 8.270 nan 0.000 0.426 62 V N 1.201 120.749 119.914 -0.610 0.000 2.380 62 V HA -0.311 3.814 4.120 0.008 0.000 0.251 62 V C 2.261 178.056 176.094 -0.497 0.000 1.063 62 V CA 1.678 63.674 62.300 -0.508 0.000 1.055 62 V CB -0.541 30.889 31.823 -0.655 0.000 0.657 62 V HN 0.395 nan 8.190 nan 0.000 0.455 63 L N -1.606 119.095 121.223 -0.870 0.000 2.049 63 L HA -0.037 4.308 4.340 0.008 0.000 0.203 63 L C 2.386 179.022 176.870 -0.389 0.000 1.074 63 L CA 1.274 55.586 54.840 -0.880 0.000 0.749 63 L CB -0.672 40.533 42.059 -1.423 0.000 0.907 63 L HN 0.244 nan 8.230 nan 0.000 0.439 64 F N 0.609 120.301 119.950 -0.431 0.000 2.546 64 F HA -0.103 4.429 4.527 0.008 0.000 0.298 64 F C 2.621 178.381 175.800 -0.066 0.000 1.120 64 F CA 0.673 58.525 58.000 -0.247 0.000 1.456 64 F CB -1.341 37.425 39.000 -0.390 0.000 1.088 64 F HN 0.151 nan 8.300 nan 0.000 0.572 65 S N -0.736 115.012 115.700 0.080 0.000 2.631 65 S HA 0.450 4.925 4.470 0.008 0.000 0.217 65 S C 1.038 175.699 174.600 0.102 0.000 0.958 65 S CA -0.090 58.169 58.200 0.099 0.000 0.920 65 S CB -0.779 62.456 63.200 0.058 0.000 0.776 65 S HN 0.168 nan 8.310 nan 0.000 0.517 66 A N 2.688 125.595 122.820 0.144 0.000 2.520 66 A HA 0.377 4.702 4.320 0.008 0.000 0.235 66 A C 0.570 178.210 177.584 0.094 0.000 1.065 66 A CA -0.069 52.053 52.037 0.142 0.000 0.764 66 A CB -0.178 18.960 19.000 0.229 0.000 1.002 66 A HN 0.664 nan 8.150 nan 0.000 0.502 67 D N 0.440 120.873 120.400 0.054 0.000 2.398 67 D HA 0.150 4.795 4.640 0.008 0.000 0.264 67 D C 0.175 176.493 176.300 0.030 0.000 1.263 67 D CA -0.122 53.902 54.000 0.041 0.000 1.037 67 D CB 0.156 40.972 40.800 0.028 0.000 1.101 67 D HN 0.363 nan 8.370 nan 0.000 0.551 68 D N -1.707 118.707 120.400 0.024 0.000 2.309 68 D HA -0.113 4.532 4.640 0.008 0.000 0.212 68 D C 1.803 178.106 176.300 0.005 0.000 0.968 68 D CA 0.642 54.653 54.000 0.018 0.000 0.882 68 D CB -0.216 40.595 40.800 0.017 0.000 0.918 68 D HN 0.508 nan 8.370 nan 0.000 0.503 69 R N 0.036 120.532 120.500 -0.008 0.000 2.316 69 R HA 0.057 4.402 4.340 0.008 0.000 0.202 69 R C 1.691 177.967 176.300 -0.039 0.000 1.029 69 R CA 0.268 56.355 56.100 -0.021 0.000 1.018 69 R CB -0.383 29.900 30.300 -0.029 0.000 0.888 69 R HN 0.035 nan 8.270 nan 0.000 0.471 70 V N 1.443 121.335 119.914 -0.038 0.000 3.129 70 V HA -0.074 4.051 4.120 0.008 0.000 0.259 70 V C 1.686 177.779 176.094 -0.001 0.000 1.116 70 V CA 1.307 63.576 62.300 -0.051 0.000 1.127 70 V CB -0.179 31.627 31.823 -0.029 0.000 0.742 70 V HN 0.313 nan 8.190 nan 0.000 0.474 71 K N 0.658 121.063 120.400 0.009 0.000 2.148 71 K HA -0.181 4.144 4.320 0.008 0.000 0.204 71 K C 2.029 178.635 176.600 0.010 0.000 1.050 71 K CA 1.659 57.955 56.287 0.016 0.000 0.942 71 K CB -0.099 32.410 32.500 0.015 0.000 0.724 71 K HN 0.619 nan 8.250 nan 0.000 0.446 72 K N 0.180 120.583 120.400 0.005 0.000 2.228 72 K HA -0.043 4.282 4.320 0.008 0.000 0.202 72 K C 1.861 178.472 176.600 0.017 0.000 1.051 72 K CA 1.362 57.653 56.287 0.007 0.000 0.960 72 K CB -0.004 32.498 32.500 0.004 0.000 0.743 72 K HN 0.258 nan 8.250 nan 0.000 0.458 73 C N -0.190 119.126 119.300 0.026 0.000 3.228 73 C HA 0.522 4.987 4.460 0.008 0.000 0.290 73 C C 0.356 175.417 174.990 0.117 0.000 1.301 73 C CA -1.009 58.055 59.018 0.076 0.000 1.703 73 C CB -0.246 27.532 27.740 0.064 0.000 2.141 73 C HN 0.215 nan 8.230 nan 0.000 0.656 74 I N 2.860 123.470 120.570 0.066 0.000 2.390 74 I HA 0.372 4.547 4.170 0.008 0.000 0.283 74 I C 1.309 177.428 176.117 0.003 0.000 1.016 74 I CA 0.017 61.355 61.300 0.063 0.000 1.151 74 I CB 0.685 38.759 38.000 0.123 0.000 1.293 74 I HN 0.354 nan 8.210 nan 0.000 0.458 75 G N 4.616 113.372 108.800 -0.075 0.000 2.539 75 G HA2 0.315 4.280 3.960 0.008 0.000 0.215 75 G HA3 0.315 4.280 3.960 0.008 0.000 0.215 75 G C 0.616 175.467 174.900 -0.082 0.000 1.141 75 G CA 0.415 45.459 45.100 -0.094 0.000 0.806 75 G HN 0.707 nan 8.290 nan 0.000 0.533 76 G N -1.539 107.223 108.800 -0.063 0.000 2.698 76 G HA2 0.485 4.450 3.960 0.008 0.000 0.293 76 G HA3 0.485 4.450 3.960 0.008 0.000 0.293 76 G C -2.079 172.935 174.900 0.190 0.000 1.437 76 G CA -0.403 44.727 45.100 0.048 0.000 0.852 76 G HN 0.376 nan 8.290 nan 0.000 0.499 77 V N 1.191 121.308 119.914 0.338 0.000 2.531 77 V HA 0.446 4.571 4.120 0.008 0.000 0.301 77 V C -0.191 176.058 176.094 0.258 0.000 1.034 77 V CA -0.588 61.840 62.300 0.214 0.000 0.865 77 V CB 1.599 33.431 31.823 0.015 0.000 0.995 77 V HN 0.663 nan 8.190 nan 0.000 0.424 78 I N 5.065 125.735 120.570 0.166 0.000 2.312 78 I HA 0.378 4.553 4.170 0.008 0.000 0.291 78 I C -0.522 175.603 176.117 0.013 0.000 1.031 78 I CA 0.039 61.386 61.300 0.080 0.000 1.293 78 I CB 0.565 38.641 38.000 0.125 0.000 1.403 78 I HN 0.397 nan 8.210 nan 0.000 0.484 79 F N 5.838 125.726 119.950 -0.103 0.000 2.377 79 F HA 0.356 4.888 4.527 0.008 0.000 0.328 79 F C 0.065 175.873 175.800 0.014 0.000 1.094 79 F CA -0.487 57.492 58.000 -0.036 0.000 1.093 79 F CB 0.948 39.855 39.000 -0.155 0.000 1.214 79 F HN 0.255 nan 8.300 nan 0.000 0.518 80 F N 1.649 121.691 119.950 0.153 0.000 2.404 80 F HA 0.258 4.789 4.527 0.008 0.000 0.339 80 F C 1.417 177.316 175.800 0.165 0.000 1.105 80 F CA -0.634 57.436 58.000 0.116 0.000 1.087 80 F CB 0.534 39.594 39.000 0.100 0.000 1.143 80 F HN 0.638 nan 8.300 nan 0.000 0.491 81 H N 2.731 121.331 119.070 -0.785 0.000 2.275 81 H HA -0.309 4.252 4.556 0.008 0.000 0.287 81 H C 2.189 177.455 175.328 -0.104 0.000 1.097 81 H CA 2.887 58.661 56.048 -0.456 0.000 1.169 81 H CB -0.284 29.183 29.762 -0.492 0.000 1.349 81 H HN 0.848 nan 8.280 nan 0.000 0.501 82 E N -1.022 119.085 120.200 -0.155 0.000 2.055 82 E HA -0.286 4.069 4.350 0.008 0.000 0.209 82 E C 2.142 178.905 176.600 0.271 0.000 1.036 82 E CA 2.502 59.035 56.400 0.221 0.000 0.849 82 E CB -0.409 29.602 29.700 0.519 0.000 0.767 82 E HN 0.650 nan 8.360 nan 0.000 0.461 83 T N 1.536 116.325 114.554 0.392 0.000 2.737 83 T HA -0.203 4.152 4.350 0.008 0.000 0.269 83 T C 1.764 176.718 174.700 0.423 0.000 1.040 83 T CA 1.309 63.700 62.100 0.486 0.000 1.142 83 T CB -0.366 68.825 68.868 0.538 0.000 0.861 83 T HN 0.192 nan 8.240 nan 0.000 0.456 84 L N 0.151 121.436 121.223 0.103 0.000 2.447 84 L HA -0.047 4.298 4.340 0.008 0.000 0.225 84 L C 0.782 177.214 176.870 -0.729 0.000 1.148 84 L CA 1.526 56.068 54.840 -0.496 0.000 0.808 84 L CB -0.433 41.142 42.059 -0.807 0.000 0.928 84 L HN 0.351 nan 8.230 nan 0.000 0.448 85 Y N -1.850 118.401 120.300 -0.082 0.000 2.641 85 Y HA 0.342 4.897 4.550 0.008 0.000 0.248 85 Y C 0.741 176.612 175.900 -0.048 0.000 1.170 85 Y CA -0.706 57.340 58.100 -0.089 0.000 1.201 85 Y CB 0.055 38.445 38.460 -0.117 0.000 1.232 85 Y HN 0.161 nan 8.280 nan 0.000 0.537 86 Q N 0.894 120.750 119.800 0.093 0.000 2.212 86 Q HA 0.480 4.825 4.340 0.008 0.000 0.238 86 Q C -0.582 175.133 176.000 -0.476 0.000 0.955 86 Q CA -0.625 55.147 55.803 -0.052 0.000 0.906 86 Q CB 1.733 30.568 28.738 0.162 0.000 1.215 86 Q HN 0.157 nan 8.270 nan 0.000 0.478 87 K N 0.761 120.797 120.400 -0.607 0.000 2.395 87 K HA 0.224 4.549 4.320 0.008 0.000 0.247 87 K C -1.089 175.050 176.600 -0.769 0.000 0.973 87 K CA -0.870 55.001 56.287 -0.693 0.000 0.828 87 K CB 1.317 33.646 32.500 -0.285 0.000 1.272 87 K HN 0.625 nan 8.250 nan 0.000 0.439 88 D N -0.282 119.815 120.400 -0.506 0.000 2.414 88 D HA -0.003 4.642 4.640 0.008 0.000 0.251 88 D C 0.259 176.536 176.300 -0.037 0.000 1.252 88 D CA -0.157 53.788 54.000 -0.092 0.000 0.999 88 D CB 0.395 41.286 40.800 0.151 0.000 1.093 88 D HN 0.364 nan 8.370 nan 0.000 0.515 89 D N -0.916 119.510 120.400 0.042 0.000 2.309 89 D HA -0.117 4.528 4.640 0.008 0.000 0.212 89 D C 0.646 176.958 176.300 0.020 0.000 0.968 89 D CA 0.676 54.697 54.000 0.034 0.000 0.882 89 D CB -0.188 40.647 40.800 0.058 0.000 0.918 89 D HN 0.371 nan 8.370 nan 0.000 0.503 90 N N -0.048 118.663 118.700 0.018 0.000 2.336 90 N HA 0.076 4.821 4.740 0.008 0.000 0.189 90 N C 1.275 176.782 175.510 -0.005 0.000 1.113 90 N CA 0.638 53.696 53.050 0.014 0.000 0.858 90 N CB 1.082 39.584 38.487 0.026 0.000 0.970 90 N HN 0.190 nan 8.380 nan 0.000 0.471 91 G N 0.428 109.210 108.800 -0.029 0.000 2.143 91 G HA2 -0.255 3.710 3.960 0.008 0.000 0.248 91 G HA3 -0.255 3.710 3.960 0.008 0.000 0.248 91 G C -0.170 174.696 174.900 -0.058 0.000 0.991 91 G CA 0.033 45.105 45.100 -0.047 0.000 0.689 91 G HN 0.187 nan 8.290 nan 0.000 0.522 92 V N 1.386 121.265 119.914 -0.059 0.000 2.383 92 V HA 0.400 4.525 4.120 0.008 0.000 0.275 92 V C -1.633 174.402 176.094 -0.099 0.000 1.036 92 V CA -1.789 60.482 62.300 -0.047 0.000 0.889 92 V CB 1.599 33.425 31.823 0.004 0.000 0.985 92 V HN 0.090 nan 8.190 nan 0.000 0.459 93 P HA 0.045 nan 4.420 nan 0.000 0.260 93 P C 0.719 178.006 177.300 -0.022 0.000 1.185 93 P CA 0.495 63.519 63.100 -0.126 0.000 0.763 93 P CB 0.171 31.811 31.700 -0.099 0.000 0.776 94 F N 1.842 121.800 119.950 0.013 0.000 2.154 94 F HA -0.270 4.262 4.527 0.008 0.000 0.301 94 F C 2.246 177.981 175.800 -0.109 0.000 1.087 94 F CA 0.718 58.738 58.000 0.034 0.000 1.274 94 F CB -0.431 38.701 39.000 0.221 0.000 1.009 94 F HN 0.126 nan 8.300 nan 0.000 0.485 95 V N 0.019 119.896 119.914 -0.060 0.000 2.295 95 V HA -0.328 3.797 4.120 0.008 0.000 0.246 95 V C 2.329 178.345 176.094 -0.129 0.000 1.049 95 V CA 2.104 64.229 62.300 -0.292 0.000 1.024 95 V CB -0.652 30.894 31.823 -0.462 0.000 0.648 95 V HN 0.197 nan 8.190 nan 0.000 0.447 96 R N 0.651 121.103 120.500 -0.080 0.000 2.094 96 R HA -0.179 4.166 4.340 0.008 0.000 0.239 96 R C 2.348 178.647 176.300 -0.002 0.000 1.137 96 R CA 2.689 58.764 56.100 -0.040 0.000 0.943 96 R CB -1.368 28.915 30.300 -0.027 0.000 0.850 96 R HN 0.545 nan 8.270 nan 0.000 0.433 97 T N 0.919 115.496 114.554 0.039 0.000 2.580 97 T HA -0.185 4.170 4.350 0.008 0.000 0.265 97 T C 1.830 176.556 174.700 0.044 0.000 1.063 97 T CA 1.958 64.098 62.100 0.066 0.000 1.170 97 T CB -0.390 68.562 68.868 0.139 0.000 0.863 97 T HN 0.115 nan 8.240 nan 0.000 0.418 98 I N 1.432 122.014 120.570 0.021 0.000 2.194 98 I HA -0.216 3.959 4.170 0.008 0.000 0.246 98 I C 2.690 178.821 176.117 0.023 0.000 1.093 98 I CA 1.477 62.787 61.300 0.017 0.000 1.355 98 I CB -0.621 37.383 38.000 0.005 0.000 1.046 98 I HN 0.328 nan 8.210 nan 0.000 0.413 99 Q N -0.156 119.644 119.800 -0.000 0.000 2.084 99 Q HA -0.234 4.111 4.340 0.008 0.000 0.202 99 Q C 1.809 177.814 176.000 0.008 0.000 0.978 99 Q CA 1.646 57.447 55.803 -0.003 0.000 0.844 99 Q CB -0.256 28.464 28.738 -0.029 0.000 0.898 99 Q HN 0.506 nan 8.270 nan 0.000 0.426 100 D N 0.678 121.085 120.400 0.011 0.000 2.178 100 D HA -0.113 4.532 4.640 0.008 0.000 0.201 100 D C 1.104 177.417 176.300 0.022 0.000 0.980 100 D CA 1.132 55.142 54.000 0.016 0.000 0.842 100 D CB -0.023 40.789 40.800 0.020 0.000 0.948 100 D HN 0.174 nan 8.370 nan 0.000 0.472 101 K N -0.336 120.081 120.400 0.029 0.000 2.525 101 K HA 0.141 4.466 4.320 0.008 0.000 0.192 101 K C 1.102 177.718 176.600 0.027 0.000 1.029 101 K CA 0.447 56.753 56.287 0.032 0.000 1.029 101 K CB 0.413 32.940 32.500 0.045 0.000 0.814 101 K HN 0.131 nan 8.250 nan 0.000 0.503 102 G N 1.867 110.681 108.800 0.023 0.000 2.148 102 G HA2 -0.273 3.692 3.960 0.008 0.000 0.254 102 G HA3 -0.273 3.692 3.960 0.008 0.000 0.254 102 G C 0.193 175.107 174.900 0.023 0.000 0.981 102 G CA -0.033 45.078 45.100 0.019 0.000 0.670 102 G HN 0.259 nan 8.290 nan 0.000 0.528 103 I N 0.681 121.273 120.570 0.036 0.000 2.581 103 I HA 0.350 4.525 4.170 0.008 0.000 0.288 103 I C 1.104 177.264 176.117 0.071 0.000 1.047 103 I CA -0.973 60.356 61.300 0.049 0.000 1.374 103 I CB 1.361 39.401 38.000 0.067 0.000 1.423 103 I HN -0.116 nan 8.210 nan 0.000 0.549 104 V N 6.203 126.171 119.914 0.090 0.000 2.649 104 V HA 0.177 4.302 4.120 0.008 0.000 0.292 104 V C 0.249 176.547 176.094 0.340 0.000 1.055 104 V CA -0.588 61.812 62.300 0.168 0.000 1.023 104 V CB 1.429 33.322 31.823 0.117 0.000 0.992 104 V HN 0.380 nan 8.190 nan 0.000 0.480 105 V N 3.208 123.279 119.914 0.262 0.000 2.472 105 V HA 0.855 4.980 4.120 0.008 0.000 0.290 105 V C 0.644 176.659 176.094 -0.132 0.000 1.037 105 V CA 0.075 62.454 62.300 0.132 0.000 0.908 105 V CB 1.327 33.065 31.823 -0.140 0.000 0.985 105 V HN 1.077 nan 8.190 nan 0.000 0.454 106 G N 3.612 112.126 108.800 -0.477 0.000 2.672 106 G HA2 0.806 4.771 3.960 0.008 0.000 0.292 106 G HA3 0.806 4.771 3.960 0.008 0.000 0.292 106 G C -1.715 172.866 174.900 -0.532 0.000 1.375 106 G CA -0.654 43.735 45.100 -1.184 0.000 0.890 106 G HN 0.567 nan 8.290 nan 0.000 0.476 107 I N -1.139 119.142 120.570 -0.481 0.000 2.647 107 I HA 0.524 4.699 4.170 0.008 0.000 0.295 107 I C -0.109 175.900 176.117 -0.180 0.000 1.078 107 I CA -1.659 59.439 61.300 -0.336 0.000 1.048 107 I CB 2.124 39.724 38.000 -0.667 0.000 1.239 107 I HN 0.497 nan 8.210 nan 0.000 0.421 108 K N 3.199 123.550 120.400 -0.083 0.000 2.322 108 K HA 0.438 4.763 4.320 0.008 0.000 0.283 108 K C 0.481 177.070 176.600 -0.018 0.000 1.042 108 K CA -0.146 56.135 56.287 -0.010 0.000 0.958 108 K CB 1.049 33.583 32.500 0.057 0.000 0.984 108 K HN 0.740 nan 8.250 nan 0.000 0.473 109 V N -0.019 119.914 119.914 0.031 0.000 3.612 109 V HA 0.077 4.202 4.120 0.008 0.000 0.268 109 V C 0.167 176.227 176.094 -0.055 0.000 1.365 109 V CA 0.216 62.584 62.300 0.112 0.000 1.044 109 V CB -0.563 31.456 31.823 0.328 0.000 0.820 109 V HN 0.890 nan 8.190 nan 0.000 0.444 110 D N 1.248 121.429 120.400 -0.365 0.000 2.400 110 D HA 0.074 4.719 4.640 0.008 0.000 0.238 110 D C 0.254 176.250 176.300 -0.506 0.000 1.157 110 D CA 0.041 53.455 54.000 -0.976 0.000 0.889 110 D CB 0.442 40.310 40.800 -1.553 0.000 1.199 110 D HN 0.299 nan 8.370 nan 0.000 0.436 111 K N 1.530 121.644 120.400 -0.476 0.000 2.981 111 K HA 0.410 4.735 4.320 0.008 0.000 0.213 111 K C 0.246 176.724 176.600 -0.203 0.000 1.154 111 K CA -0.239 55.910 56.287 -0.229 0.000 1.111 111 K CB 0.354 32.774 32.500 -0.133 0.000 0.975 111 K HN 0.777 nan 8.250 nan 0.000 0.462 112 G N 0.520 109.166 108.800 -0.256 0.000 2.730 112 G HA2 -0.228 3.737 3.960 0.008 0.000 0.686 112 G HA3 -0.228 3.737 3.960 0.008 0.000 0.686 112 G C -0.770 174.030 174.900 -0.167 0.000 1.343 112 G CA -0.751 44.244 45.100 -0.175 0.000 0.826 112 G HN 0.116 nan 8.290 nan 0.000 0.582 113 V N 0.864 120.712 119.914 -0.109 0.000 2.785 113 V HA 0.770 4.895 4.120 0.008 0.000 0.300 113 V C 0.918 176.990 176.094 -0.037 0.000 1.062 113 V CA 0.509 62.769 62.300 -0.067 0.000 1.029 113 V CB 1.427 33.222 31.823 -0.046 0.000 1.024 113 V HN 2.097 nan 8.190 nan 0.000 0.477 114 V N 3.270 123.176 119.914 -0.014 0.000 3.114 114 V HA 0.730 4.855 4.120 0.008 0.000 0.308 114 V C -2.962 173.137 176.094 0.007 0.000 1.168 114 V CA -2.669 59.629 62.300 -0.003 0.000 1.015 114 V CB 1.821 33.646 31.823 0.003 0.000 1.050 114 V HN 0.728 nan 8.190 nan 0.000 0.433 115 P HA 0.345 nan 4.420 nan 0.000 0.271 115 P C -0.743 176.566 177.300 0.014 0.000 1.216 115 P CA 0.065 63.171 63.100 0.010 0.000 0.771 115 P CB 0.365 32.070 31.700 0.007 0.000 0.864 116 L N 2.584 123.816 121.223 0.015 0.000 2.272 116 L HA 0.423 4.768 4.340 0.008 0.000 0.284 116 L C 0.680 177.558 176.870 0.013 0.000 1.045 116 L CA -0.935 53.914 54.840 0.016 0.000 0.842 116 L CB 0.676 42.746 42.059 0.017 0.000 1.224 116 L HN 0.425 nan 8.230 nan 0.000 0.430 117 A N 2.539 125.367 122.820 0.013 0.000 2.565 117 A HA 0.391 4.716 4.320 0.008 0.000 0.237 117 A C 1.307 178.897 177.584 0.011 0.000 1.053 117 A CA 0.900 52.944 52.037 0.011 0.000 0.755 117 A CB 0.008 19.014 19.000 0.011 0.000 0.980 117 A HN 1.138 nan 8.150 nan 0.000 0.506 118 G N 1.364 110.170 108.800 0.010 0.000 2.176 118 G HA2 -0.130 3.835 3.960 0.008 0.000 0.253 118 G HA3 -0.130 3.835 3.960 0.008 0.000 0.253 118 G C 0.491 175.397 174.900 0.010 0.000 0.979 118 G CA 1.148 46.254 45.100 0.010 0.000 0.641 118 G HN 2.213 nan 8.290 nan 0.000 0.530 119 T N -2.570 111.990 114.554 0.010 0.000 2.938 119 T HA 0.587 4.942 4.350 0.008 0.000 0.285 119 T C -0.382 174.324 174.700 0.010 0.000 1.028 119 T CA 0.116 62.222 62.100 0.011 0.000 1.005 119 T CB 2.270 71.145 68.868 0.012 0.000 1.157 119 T HN 0.011 nan 8.240 nan 0.000 0.550 120 D N 0.307 120.713 120.400 0.010 0.000 2.619 120 D HA 0.303 4.948 4.640 0.008 0.000 0.224 120 D C 1.452 177.758 176.300 0.010 0.000 1.133 120 D CA 0.586 54.592 54.000 0.010 0.000 1.017 120 D CB -1.057 39.749 40.800 0.010 0.000 1.077 120 D HN 1.111 nan 8.370 nan 0.000 0.503 121 G N 2.491 111.296 108.800 0.010 0.000 2.249 121 G HA2 -0.289 3.676 3.960 0.008 0.000 0.273 121 G HA3 -0.289 3.676 3.960 0.008 0.000 0.273 121 G C 0.205 175.111 174.900 0.010 0.000 1.036 121 G CA 0.322 45.428 45.100 0.010 0.000 0.824 121 G HN 0.536 nan 8.290 nan 0.000 0.504 122 E N -0.338 119.868 120.200 0.011 0.000 2.280 122 E HA 0.691 5.046 4.350 0.008 0.000 0.261 122 E C 0.795 177.402 176.600 0.013 0.000 1.088 122 E CA 0.021 56.428 56.400 0.012 0.000 0.915 122 E CB 1.167 30.874 29.700 0.012 0.000 1.141 122 E HN 0.455 nan 8.360 nan 0.000 0.433 123 T N -2.333 112.230 114.554 0.015 0.000 2.669 123 T HA 0.628 4.983 4.350 0.008 0.000 0.283 123 T C -0.219 174.498 174.700 0.028 0.000 1.019 123 T CA -0.723 61.388 62.100 0.017 0.000 1.039 123 T CB 1.896 70.770 68.868 0.011 0.000 1.374 123 T HN 0.451 nan 8.240 nan 0.000 0.523 124 T N -1.009 113.566 114.554 0.036 0.000 2.731 124 T HA 0.649 5.004 4.350 0.008 0.000 0.300 124 T C -1.573 173.169 174.700 0.070 0.000 1.283 124 T CA -0.455 61.684 62.100 0.065 0.000 1.005 124 T CB 1.547 70.455 68.868 0.067 0.000 1.420 124 T HN 0.910 nan 8.240 nan 0.000 0.503 125 T N 2.098 116.740 114.554 0.146 0.000 2.887 125 T HA 0.634 4.989 4.350 0.008 0.000 0.288 125 T C -0.853 173.956 174.700 0.182 0.000 1.021 125 T CA -0.772 61.382 62.100 0.090 0.000 1.000 125 T CB 1.588 70.490 68.868 0.056 0.000 1.034 125 T HN 0.738 nan 8.240 nan 0.000 0.467 126 Q N 0.474 120.260 119.800 -0.024 0.000 2.297 126 Q HA 0.797 5.142 4.340 0.008 0.000 0.269 126 Q C 0.418 176.337 176.000 -0.136 0.000 1.051 126 Q CA -1.130 54.706 55.803 0.054 0.000 0.869 126 Q CB 1.791 30.541 28.738 0.019 0.000 1.346 126 Q HN 0.864 nan 8.270 nan 0.000 0.457 127 G N -0.114 108.757 108.800 0.119 0.000 3.254 127 G HA2 -0.157 3.808 3.960 0.008 0.000 0.219 127 G HA3 -0.157 3.808 3.960 0.008 0.000 0.219 127 G C 0.574 175.696 174.900 0.370 0.000 0.964 127 G CA -0.029 45.120 45.100 0.082 0.000 0.823 127 G HN 0.498 nan 8.290 nan 0.000 0.579 128 L N 1.118 122.624 121.223 0.472 0.000 2.131 128 L HA 0.086 4.431 4.340 0.008 0.000 0.210 128 L C 0.512 177.480 176.870 0.163 0.000 1.092 128 L CA 0.790 55.803 54.840 0.289 0.000 0.759 128 L CB -0.396 41.768 42.059 0.175 0.000 0.903 128 L HN 0.105 nan 8.230 nan 0.000 0.435 129 D N 0.905 121.381 120.400 0.126 0.000 2.434 129 D HA 0.176 4.821 4.640 0.008 0.000 0.252 129 D C 1.261 177.596 176.300 0.059 0.000 1.185 129 D CA 1.183 55.227 54.000 0.073 0.000 0.886 129 D CB 0.858 41.688 40.800 0.050 0.000 1.148 129 D HN 0.310 nan 8.370 nan 0.000 0.483 130 G N 2.186 111.011 108.800 0.042 0.000 2.196 130 G HA2 -0.369 3.596 3.960 0.008 0.000 0.268 130 G HA3 -0.369 3.596 3.960 0.008 0.000 0.268 130 G C 1.096 176.014 174.900 0.030 0.000 0.975 130 G CA 0.587 45.700 45.100 0.021 0.000 0.648 130 G HN 0.521 nan 8.290 nan 0.000 0.538 131 L N 1.252 122.522 121.223 0.079 0.000 2.081 131 L HA 0.023 4.368 4.340 0.008 0.000 0.212 131 L C 2.730 179.644 176.870 0.073 0.000 1.080 131 L CA 3.166 58.076 54.840 0.117 0.000 0.754 131 L CB -0.781 41.401 42.059 0.206 0.000 0.893 131 L HN 0.370 nan 8.230 nan 0.000 0.433 132 S N -0.994 114.734 115.700 0.047 0.000 2.356 132 S HA -0.202 4.273 4.470 0.008 0.000 0.223 132 S C 1.834 176.433 174.600 -0.001 0.000 1.032 132 S CA 1.468 59.684 58.200 0.025 0.000 1.005 132 S CB -0.209 63.001 63.200 0.017 0.000 0.867 132 S HN 0.594 nan 8.310 nan 0.000 0.449 133 E N 1.067 121.255 120.200 -0.019 0.000 2.077 133 E HA -0.064 4.292 4.350 0.008 0.000 0.193 133 E C 2.313 178.854 176.600 -0.099 0.000 0.989 133 E CA 1.127 57.498 56.400 -0.048 0.000 0.800 133 E CB -0.224 29.446 29.700 -0.049 0.000 0.746 133 E HN 0.474 nan 8.360 nan 0.000 0.452 134 R N -0.269 120.154 120.500 -0.128 0.000 2.081 134 R HA -0.087 4.258 4.340 0.008 0.000 0.235 134 R C 2.445 178.549 176.300 -0.327 0.000 1.131 134 R CA 1.421 57.334 56.100 -0.311 0.000 0.960 134 R CB -0.727 29.429 30.300 -0.240 0.000 0.856 134 R HN 0.240 nan 8.270 nan 0.000 0.436 135 C N 0.262 119.533 119.300 -0.048 0.000 2.432 135 C HA -0.083 4.382 4.460 0.008 0.000 0.277 135 C C 2.988 178.002 174.990 0.039 0.000 1.249 135 C CA 0.811 59.880 59.018 0.086 0.000 1.725 135 C CB -1.031 26.772 27.740 0.104 0.000 2.028 135 C HN 0.623 nan 8.230 nan 0.000 0.477 136 A N -0.449 122.368 122.820 -0.005 0.000 1.927 136 A HA -0.276 4.049 4.320 0.008 0.000 0.220 136 A C 2.166 179.743 177.584 -0.011 0.000 1.185 136 A CA 1.988 54.023 52.037 -0.005 0.000 0.639 136 A CB -0.601 18.389 19.000 -0.017 0.000 0.820 136 A HN 0.641 nan 8.150 nan 0.000 0.451 137 Q N -1.092 118.666 119.800 -0.070 0.000 2.016 137 Q HA -0.130 4.215 4.340 0.008 0.000 0.200 137 Q C 1.977 178.003 176.000 0.044 0.000 0.978 137 Q CA 1.813 57.578 55.803 -0.064 0.000 0.833 137 Q CB -0.526 28.106 28.738 -0.177 0.000 0.895 137 Q HN 0.881 nan 8.270 nan 0.000 0.427 138 Y N 0.572 120.902 120.300 0.050 0.000 2.165 138 Y HA -0.306 4.249 4.550 0.007 0.000 0.286 138 Y C 2.531 178.410 175.900 -0.034 0.000 1.155 138 Y CA 1.127 59.233 58.100 0.010 0.000 1.164 138 Y CB -0.026 38.440 38.460 0.010 0.000 0.978 138 Y HN 0.093 nan 8.280 nan 0.000 0.513 139 K N 1.358 121.847 120.400 0.148 0.000 2.026 139 K HA -0.200 4.125 4.320 0.008 0.000 0.208 139 K C 1.877 178.500 176.600 0.039 0.000 1.048 139 K CA 1.627 57.956 56.287 0.070 0.000 0.929 139 K CB -0.269 32.265 32.500 0.056 0.000 0.713 139 K HN 0.019 nan 8.250 nan 0.000 0.439 140 K N -0.116 120.308 120.400 0.041 0.000 2.360 140 K HA -0.124 4.201 4.320 0.008 0.000 0.201 140 K C 0.182 176.794 176.600 0.020 0.000 1.046 140 K CA 1.545 57.847 56.287 0.025 0.000 0.940 140 K CB 0.065 32.579 32.500 0.023 0.000 0.748 140 K HN 0.232 nan 8.250 nan 0.000 0.465 141 D N -1.323 119.093 120.400 0.027 0.000 2.368 141 D HA 0.122 4.767 4.640 0.008 0.000 0.218 141 D C 0.702 176.929 176.300 -0.120 0.000 1.112 141 D CA 0.626 54.610 54.000 -0.027 0.000 0.834 141 D CB 1.153 41.957 40.800 0.007 0.000 0.953 141 D HN 0.392 nan 8.370 nan 0.000 0.505 142 G N 0.332 109.081 108.800 -0.085 0.000 2.184 142 G HA2 -0.134 3.831 3.960 0.008 0.000 0.206 142 G HA3 -0.134 3.831 3.960 0.008 0.000 0.206 142 G C 0.500 175.327 174.900 -0.122 0.000 0.995 142 G CA -0.051 44.981 45.100 -0.114 0.000 0.651 142 G HN 0.545 nan 8.290 nan 0.000 0.511 143 A N 0.075 122.827 122.820 -0.114 0.000 2.327 143 A HA 0.670 4.995 4.320 0.008 0.000 0.283 143 A C 0.665 178.243 177.584 -0.010 0.000 1.127 143 A CA 0.458 52.422 52.037 -0.121 0.000 0.810 143 A CB 0.563 19.458 19.000 -0.175 0.000 1.066 143 A HN 0.141 nan 8.150 nan 0.000 0.492 144 D N -0.055 120.380 120.400 0.057 0.000 2.514 144 D HA 0.214 4.859 4.640 0.008 0.000 0.225 144 D C -0.585 175.873 176.300 0.263 0.000 1.159 144 D CA 0.725 54.814 54.000 0.150 0.000 0.823 144 D CB 0.471 41.371 40.800 0.165 0.000 1.097 144 D HN 0.551 nan 8.370 nan 0.000 0.519 145 F N 0.125 120.097 119.950 0.036 0.000 2.668 145 F HA 0.768 5.299 4.527 0.007 0.000 0.309 145 F C -1.678 174.174 175.800 0.087 0.000 1.117 145 F CA -1.292 56.742 58.000 0.056 0.000 0.951 145 F CB 1.273 40.300 39.000 0.045 0.000 1.323 145 F HN -0.179 nan 8.300 nan 0.000 0.451 146 A N 2.053 124.962 122.820 0.147 0.000 2.486 146 A HA 0.843 5.168 4.320 0.008 0.000 0.289 146 A C -1.674 176.100 177.584 0.317 0.000 1.176 146 A CA -1.020 51.086 52.037 0.115 0.000 0.757 146 A CB 2.148 21.311 19.000 0.272 0.000 1.337 146 A HN 0.995 nan 8.150 nan 0.000 0.423 147 K N 0.403 120.954 120.400 0.251 0.000 2.464 147 K HA 0.465 4.790 4.320 0.008 0.000 0.253 147 K C -2.114 174.536 176.600 0.085 0.000 0.933 147 K CA -0.433 55.995 56.287 0.235 0.000 0.801 147 K CB 1.854 34.447 32.500 0.156 0.000 1.271 147 K HN 0.760 nan 8.250 nan 0.000 0.430 148 W N 5.901 127.011 121.300 -0.317 0.000 2.830 148 W HA 0.386 5.054 4.660 0.013 0.000 0.335 148 W C -1.707 174.640 176.519 -0.287 0.000 1.043 148 W CA -0.683 56.323 57.345 -0.564 0.000 1.239 148 W CB 1.469 30.001 29.460 -1.547 0.000 1.378 148 W HN 0.715 nan 8.180 nan 0.000 0.456 149 R N 5.358 125.734 120.500 -0.206 0.000 2.265 149 R HA 0.579 4.924 4.340 0.008 0.000 0.328 149 R C -1.014 175.275 176.300 -0.018 0.000 0.969 149 R CA -0.011 56.063 56.100 -0.043 0.000 0.832 149 R CB 0.709 30.973 30.300 -0.060 0.000 1.139 149 R HN 0.438 nan 8.270 nan 0.000 0.457 150 C N 3.482 122.851 119.300 0.115 0.000 2.358 150 C HA 0.644 5.109 4.460 0.008 0.000 0.354 150 C C -0.476 174.544 174.990 0.049 0.000 1.183 150 C CA -0.525 58.559 59.018 0.110 0.000 2.150 150 C CB 1.519 29.347 27.740 0.146 0.000 2.361 150 C HN 0.564 nan 8.230 nan 0.000 0.535 151 V N 3.718 123.652 119.914 0.034 0.000 2.525 151 V HA 0.486 4.611 4.120 0.008 0.000 0.299 151 V C -0.399 175.706 176.094 0.018 0.000 1.034 151 V CA -0.260 62.053 62.300 0.021 0.000 0.863 151 V CB 1.322 33.151 31.823 0.011 0.000 0.999 151 V HN 0.670 nan 8.190 nan 0.000 0.423 152 L N 3.824 125.055 121.223 0.014 0.000 2.322 152 L HA 0.734 5.079 4.340 0.008 0.000 0.269 152 L C -0.217 176.652 176.870 -0.001 0.000 1.012 152 L CA -0.767 54.076 54.840 0.005 0.000 0.815 152 L CB 2.169 44.228 42.059 -0.000 0.000 1.295 152 L HN 0.534 nan 8.230 nan 0.000 0.438 153 K N 1.937 122.332 120.400 -0.007 0.000 2.426 153 K HA 0.590 4.915 4.320 0.008 0.000 0.251 153 K C -1.567 175.009 176.600 -0.039 0.000 0.941 153 K CA -0.596 55.684 56.287 -0.011 0.000 0.808 153 K CB 2.241 34.743 32.500 0.005 0.000 1.265 153 K HN 0.514 nan 8.250 nan 0.000 0.432 154 I N 2.906 123.430 120.570 -0.076 0.000 2.354 154 I HA 0.235 4.410 4.170 0.008 0.000 0.292 154 I C 0.051 176.129 176.117 -0.065 0.000 0.989 154 I CA -0.289 60.922 61.300 -0.148 0.000 1.188 154 I CB 1.723 39.450 38.000 -0.455 0.000 1.342 154 I HN 0.766 nan 8.210 nan 0.000 0.457 155 S N 3.605 119.284 115.700 -0.035 0.000 2.727 155 S HA 0.229 4.704 4.470 0.008 0.000 0.278 155 S C 0.621 175.222 174.600 0.002 0.000 1.186 155 S CA -0.692 57.512 58.200 0.007 0.000 0.836 155 S CB 1.425 64.634 63.200 0.016 0.000 1.186 155 S HN 0.706 nan 8.310 nan 0.000 0.499 156 E N 0.807 121.015 120.200 0.012 0.000 2.187 156 E HA -0.188 4.167 4.350 0.008 0.000 0.199 156 E C 0.549 177.151 176.600 0.002 0.000 1.004 156 E CA 1.399 57.803 56.400 0.007 0.000 0.813 156 E CB -0.079 29.627 29.700 0.010 0.000 0.736 156 E HN 0.572 nan 8.360 nan 0.000 0.468 157 R N -0.756 119.747 120.500 0.004 0.000 2.672 157 R HA 0.146 4.491 4.340 0.008 0.000 0.228 157 R C 0.192 176.496 176.300 0.006 0.000 1.501 157 R CA 0.201 56.305 56.100 0.006 0.000 1.514 157 R CB -0.079 30.225 30.300 0.008 0.000 1.489 157 R HN -0.034 nan 8.270 nan 0.000 0.747 158 T N -2.463 112.092 114.554 0.002 0.000 3.156 158 T HA 0.245 4.601 4.350 0.008 0.000 0.236 158 T C -1.908 172.794 174.700 0.003 0.000 0.978 158 T CA -0.167 61.934 62.100 0.001 0.000 1.240 158 T CB -0.903 67.962 68.868 -0.005 0.000 0.951 158 T HN 0.131 nan 8.240 nan 0.000 0.420 159 P HA 0.253 nan 4.420 nan 0.000 0.262 159 P C -0.055 177.253 177.300 0.013 0.000 1.455 159 P CA -0.084 63.018 63.100 0.003 0.000 1.217 159 P CB -0.392 31.308 31.700 -0.000 0.000 1.625 160 S N 1.879 117.586 115.700 0.012 0.000 2.601 160 S HA 0.497 4.972 4.470 0.008 0.000 0.271 160 S C 1.670 176.279 174.600 0.015 0.000 1.305 160 S CA -0.202 58.007 58.200 0.015 0.000 1.022 160 S CB 1.263 64.471 63.200 0.014 0.000 0.940 160 S HN 0.304 nan 8.310 nan 0.000 0.525 161 A N 1.728 124.558 122.820 0.017 0.000 1.915 161 A HA -0.170 4.155 4.320 0.008 0.000 0.220 161 A C 2.028 179.620 177.584 0.012 0.000 1.198 161 A CA 2.049 54.095 52.037 0.015 0.000 0.647 161 A CB -1.173 17.837 19.000 0.016 0.000 0.825 161 A HN 0.979 nan 8.150 nan 0.000 0.456 162 L N -0.405 120.826 121.223 0.013 0.000 1.989 162 L HA -0.090 4.255 4.340 0.008 0.000 0.211 162 L C 2.760 179.638 176.870 0.013 0.000 1.071 162 L CA 2.526 57.374 54.840 0.013 0.000 0.749 162 L CB -1.078 40.989 42.059 0.014 0.000 0.890 162 L HN 0.378 nan 8.230 nan 0.000 0.431 163 A N -0.407 122.420 122.820 0.013 0.000 1.940 163 A HA -0.215 4.110 4.320 0.008 0.000 0.219 163 A C 2.283 179.872 177.584 0.009 0.000 1.176 163 A CA 2.307 54.352 52.037 0.013 0.000 0.631 163 A CB -0.921 18.086 19.000 0.012 0.000 0.814 163 A HN 0.570 nan 8.150 nan 0.000 0.446 164 I N -0.777 119.796 120.570 0.005 0.000 2.233 164 I HA -0.176 3.999 4.170 0.008 0.000 0.243 164 I C 2.502 178.615 176.117 -0.005 0.000 1.093 164 I CA 1.124 62.422 61.300 -0.002 0.000 1.380 164 I CB -0.369 37.630 38.000 -0.002 0.000 1.067 164 I HN 0.478 nan 8.210 nan 0.000 0.413 165 L N 1.085 122.309 121.223 0.001 0.000 1.944 165 L HA -0.209 4.136 4.340 0.008 0.000 0.218 165 L C 1.561 178.430 176.870 -0.002 0.000 1.075 165 L CA 1.567 56.408 54.840 0.002 0.000 0.767 165 L CB -0.183 41.881 42.059 0.008 0.000 0.890 165 L HN 0.213 nan 8.230 nan 0.000 0.434 166 E N -0.145 120.058 120.200 0.005 0.000 2.416 166 E HA 0.005 4.360 4.350 0.008 0.000 0.254 166 E C 0.731 177.331 176.600 0.001 0.000 1.241 166 E CA 0.564 56.968 56.400 0.007 0.000 0.969 166 E CB 0.511 30.223 29.700 0.020 0.000 0.999 166 E HN 0.487 nan 8.360 nan 0.000 0.481 167 N N -0.301 118.403 118.700 0.006 0.000 2.405 167 N HA -0.338 4.407 4.740 0.008 0.000 0.218 167 N C 1.169 176.650 175.510 -0.048 0.000 0.237 167 N CA 2.342 55.399 53.050 0.012 0.000 4.183 167 N CB -1.750 36.749 38.487 0.021 0.000 0.836 167 N HN 0.491 nan 8.380 nan 0.000 0.223 168 A N 0.925 123.712 122.820 -0.055 0.000 1.908 168 A HA -0.156 4.169 4.320 0.008 0.000 0.218 168 A C 1.966 179.466 177.584 -0.139 0.000 1.181 168 A CA 2.558 54.539 52.037 -0.093 0.000 0.627 168 A CB -0.735 18.224 19.000 -0.067 0.000 0.818 168 A HN 0.622 nan 8.150 nan 0.000 0.445 169 N N -0.316 118.318 118.700 -0.111 0.000 2.171 169 N HA -0.113 4.632 4.740 0.008 0.000 0.184 169 N C 1.485 176.830 175.510 -0.275 0.000 1.021 169 N CA 1.681 54.635 53.050 -0.160 0.000 0.854 169 N CB -0.243 38.219 38.487 -0.042 0.000 0.994 169 N HN 0.179 nan 8.380 nan 0.000 0.426 170 V N 1.040 120.839 119.914 -0.192 0.000 2.295 170 V HA -0.222 3.903 4.120 0.008 0.000 0.246 170 V C 2.356 178.159 176.094 -0.486 0.000 1.049 170 V CA 1.385 63.527 62.300 -0.264 0.000 1.024 170 V CB -0.809 30.962 31.823 -0.088 0.000 0.648 170 V HN 0.317 nan 8.190 nan 0.000 0.447 171 L N 0.390 121.381 121.223 -0.388 0.000 1.990 171 L HA -0.229 4.116 4.340 0.008 0.000 0.213 171 L C 2.842 179.528 176.870 -0.307 0.000 1.072 171 L CA 1.859 56.488 54.840 -0.351 0.000 0.755 171 L CB -0.909 41.037 42.059 -0.189 0.000 0.889 171 L HN 0.381 nan 8.230 nan 0.000 0.432 172 A N -0.400 122.191 122.820 -0.382 0.000 1.908 172 A HA -0.220 4.105 4.320 0.008 0.000 0.218 172 A C 2.418 179.691 177.584 -0.519 0.000 1.181 172 A CA 1.512 53.269 52.037 -0.467 0.000 0.627 172 A CB -0.491 18.114 19.000 -0.658 0.000 0.818 172 A HN 0.286 nan 8.150 nan 0.000 0.445 173 R N -1.653 118.500 120.500 -0.578 0.000 2.070 173 R HA -0.180 4.165 4.340 0.008 0.000 0.232 173 R C 2.202 178.341 176.300 -0.267 0.000 1.138 173 R CA 1.912 57.800 56.100 -0.353 0.000 0.936 173 R CB -1.059 29.080 30.300 -0.269 0.000 0.839 173 R HN 0.771 nan 8.270 nan 0.000 0.429 174 Y N 1.248 121.226 120.300 -0.537 0.000 2.081 174 Y HA -0.300 4.253 4.550 0.005 0.000 0.280 174 Y C 2.204 177.957 175.900 -0.244 0.000 1.163 174 Y CA 1.591 59.388 58.100 -0.506 0.000 1.135 174 Y CB -0.734 37.106 38.460 -1.034 0.000 0.970 174 Y HN 0.092 nan 8.280 nan 0.000 0.498 175 A N -0.147 122.248 122.820 -0.708 0.000 1.865 175 A HA -0.257 4.068 4.320 0.008 0.000 0.217 175 A C 2.565 179.948 177.584 -0.335 0.000 1.191 175 A CA 2.407 54.056 52.037 -0.647 0.000 0.623 175 A CB -1.676 17.110 19.000 -0.356 0.000 0.826 175 A HN 0.603 nan 8.150 nan 0.000 0.444 176 S N -0.407 115.170 115.700 -0.205 0.000 2.365 176 S HA -0.177 4.298 4.470 0.008 0.000 0.225 176 S C 1.895 176.452 174.600 -0.072 0.000 1.039 176 S CA 1.725 59.878 58.200 -0.078 0.000 1.033 176 S CB -0.588 62.608 63.200 -0.007 0.000 0.887 176 S HN 0.477 nan 8.310 nan 0.000 0.447 177 I N 0.738 121.251 120.570 -0.095 0.000 2.226 177 I HA -0.205 3.970 4.170 0.008 0.000 0.245 177 I C 2.586 178.673 176.117 -0.049 0.000 1.100 177 I CA 0.865 62.137 61.300 -0.047 0.000 1.374 177 I CB -0.611 37.380 38.000 -0.014 0.000 1.057 177 I HN 0.420 nan 8.210 nan 0.000 0.413 178 C N 0.485 119.714 119.300 -0.119 0.000 2.436 178 C HA -0.179 4.286 4.460 0.008 0.000 0.277 178 C C 2.889 177.854 174.990 -0.042 0.000 1.241 178 C CA 0.909 59.878 59.018 -0.082 0.000 1.721 178 C CB -1.105 26.515 27.740 -0.200 0.000 2.043 178 C HN 0.520 nan 8.230 nan 0.000 0.472 179 Q N 0.529 120.294 119.800 -0.058 0.000 2.135 179 Q HA -0.255 4.090 4.340 0.008 0.000 0.204 179 Q C 2.202 178.195 176.000 -0.011 0.000 0.981 179 Q CA 1.760 57.554 55.803 -0.014 0.000 0.856 179 Q CB -0.413 28.329 28.738 0.008 0.000 0.902 179 Q HN 0.835 nan 8.270 nan 0.000 0.425 180 Q N -0.146 119.647 119.800 -0.013 0.000 2.515 180 Q HA -0.028 4.317 4.340 0.008 0.000 0.212 180 Q C 0.665 176.663 176.000 -0.004 0.000 0.970 180 Q CA 0.684 56.482 55.803 -0.009 0.000 0.941 180 Q CB 0.135 28.872 28.738 -0.002 0.000 0.998 180 Q HN 0.183 nan 8.270 nan 0.000 0.518 181 N N 0.253 118.955 118.700 0.003 0.000 2.282 181 N HA 0.125 4.870 4.740 0.008 0.000 0.240 181 N C -0.023 175.500 175.510 0.022 0.000 1.182 181 N CA 0.645 53.703 53.050 0.014 0.000 0.874 181 N CB 1.353 39.855 38.487 0.025 0.000 1.126 181 N HN 0.479 nan 8.380 nan 0.000 0.516 182 G N 1.501 110.310 108.800 0.015 0.000 2.249 182 G HA2 -0.265 3.701 3.960 0.008 0.000 0.273 182 G HA3 -0.265 3.701 3.960 0.008 0.000 0.273 182 G C -0.061 174.867 174.900 0.047 0.000 1.036 182 G CA 0.135 45.249 45.100 0.024 0.000 0.824 182 G HN 0.366 nan 8.290 nan 0.000 0.504 183 I N 0.282 120.882 120.570 0.051 0.000 2.447 183 I HA 0.266 4.441 4.170 0.008 0.000 0.287 183 I C 0.557 176.723 176.117 0.080 0.000 1.023 183 I CA -1.144 60.204 61.300 0.079 0.000 1.083 183 I CB 2.065 40.116 38.000 0.086 0.000 1.245 183 I HN -0.127 nan 8.210 nan 0.000 0.434 184 V N 9.042 129.035 119.914 0.132 0.000 2.529 184 V HA 0.146 4.271 4.120 0.008 0.000 0.292 184 V C -1.944 174.237 176.094 0.144 0.000 1.028 184 V CA -0.882 61.492 62.300 0.125 0.000 1.074 184 V CB 0.572 32.474 31.823 0.131 0.000 0.958 184 V HN 0.553 nan 8.190 nan 0.000 0.481 185 P HA 0.452 nan 4.420 nan 0.000 0.298 185 P C -0.800 176.590 177.300 0.151 0.000 1.314 185 P CA -0.547 62.562 63.100 0.015 0.000 0.854 185 P CB 1.571 33.013 31.700 -0.431 0.000 1.019 186 I N 3.433 124.202 120.570 0.333 0.000 2.304 186 I HA 0.159 4.334 4.170 0.008 0.000 0.291 186 I C 0.298 176.605 176.117 0.316 0.000 1.018 186 I CA -0.914 60.542 61.300 0.260 0.000 1.260 186 I CB 1.420 39.584 38.000 0.272 0.000 1.390 186 I HN 0.014 nan 8.210 nan 0.000 0.475 187 V N 6.784 126.807 119.914 0.183 0.000 2.372 187 V HA 0.104 4.229 4.120 0.008 0.000 0.261 187 V C 0.451 176.592 176.094 0.078 0.000 1.055 187 V CA -0.297 62.092 62.300 0.149 0.000 0.930 187 V CB 0.765 32.578 31.823 -0.016 0.000 1.031 187 V HN 0.715 nan 8.190 nan 0.000 0.479 188 E N 8.452 128.718 120.200 0.109 0.000 2.173 188 E HA 0.324 4.679 4.350 0.008 0.000 0.249 188 E C -2.516 174.122 176.600 0.063 0.000 0.923 188 E CA -1.962 54.484 56.400 0.076 0.000 0.754 188 E CB 1.506 31.261 29.700 0.093 0.000 1.177 188 E HN 0.459 nan 8.360 nan 0.000 0.430 189 P HA 0.165 nan 4.420 nan 0.000 0.227 189 P C -0.815 176.499 177.300 0.024 0.000 1.815 189 P CA -0.286 62.824 63.100 0.017 0.000 1.134 189 P CB 0.256 31.943 31.700 -0.022 0.000 1.795 190 E N 3.666 123.887 120.200 0.036 0.000 2.217 190 E HA 0.188 4.543 4.350 0.008 0.000 0.279 190 E C -0.421 176.194 176.600 0.026 0.000 1.068 190 E CA -0.516 55.907 56.400 0.037 0.000 0.882 190 E CB 0.397 30.122 29.700 0.043 0.000 1.039 190 E HN 0.404 nan 8.360 nan 0.000 0.418 191 I N 7.054 127.638 120.570 0.022 0.000 2.281 191 I HA 0.106 4.281 4.170 0.008 0.000 0.293 191 I C 0.321 176.442 176.117 0.007 0.000 1.085 191 I CA -0.504 60.799 61.300 0.005 0.000 1.257 191 I CB 0.396 38.393 38.000 -0.006 0.000 1.430 191 I HN 0.486 nan 8.210 nan 0.000 0.489 192 L N 8.336 129.564 121.223 0.009 0.000 2.516 192 L HA -0.018 4.327 4.340 0.008 0.000 0.288 192 L C -1.284 175.590 176.870 0.007 0.000 1.246 192 L CA -0.758 54.091 54.840 0.015 0.000 0.844 192 L CB 0.029 42.106 42.059 0.030 0.000 1.106 192 L HN 0.414 nan 8.230 nan 0.000 0.509 193 P HA 0.013 nan 4.420 nan 0.000 0.239 193 P C -0.491 176.720 177.300 -0.148 0.000 1.188 193 P CA 0.161 63.138 63.100 -0.204 0.000 0.794 193 P CB 0.166 31.457 31.700 -0.682 0.000 0.937 194 D N 1.106 121.510 120.400 0.006 0.000 2.571 194 D HA 0.291 4.936 4.640 0.008 0.000 0.231 194 D C 1.292 177.687 176.300 0.159 0.000 1.133 194 D CA 1.556 55.625 54.000 0.115 0.000 0.862 194 D CB 0.175 41.048 40.800 0.121 0.000 1.179 194 D HN 0.183 nan 8.370 nan 0.000 0.474 195 G N 1.896 110.759 108.800 0.105 0.000 2.355 195 G HA2 -0.004 3.961 3.960 0.008 0.000 0.619 195 G HA3 -0.004 3.961 3.960 0.008 0.000 0.619 195 G C -0.627 174.252 174.900 -0.034 0.000 1.337 195 G CA -0.215 44.959 45.100 0.123 0.000 0.993 195 G HN 0.488 nan 8.290 nan 0.000 0.599 196 D N -0.818 119.582 120.400 -0.001 0.000 2.501 196 D HA 0.109 4.754 4.640 0.008 0.000 0.226 196 D C 0.834 177.087 176.300 -0.077 0.000 1.198 196 D CA -0.026 53.936 54.000 -0.063 0.000 0.830 196 D CB -0.658 40.142 40.800 0.001 0.000 1.014 196 D HN 0.821 nan 8.370 nan 0.000 0.496 197 H N 0.236 119.311 119.070 0.008 0.000 2.690 197 H HA 0.245 4.807 4.556 0.011 0.000 0.365 197 H C 0.124 175.458 175.328 0.010 0.000 1.142 197 H CA -0.241 55.811 56.048 0.007 0.000 1.417 197 H CB 0.990 30.749 29.762 -0.004 0.000 1.446 197 H HN 0.098 nan 8.280 nan 0.000 0.599 198 D N 1.969 122.429 120.400 0.101 0.000 2.423 198 D HA -0.052 4.593 4.640 0.008 0.000 0.255 198 D C 1.326 177.642 176.300 0.028 0.000 1.174 198 D CA -0.809 53.240 54.000 0.080 0.000 1.008 198 D CB 1.527 42.423 40.800 0.160 0.000 1.101 198 D HN 0.454 nan 8.370 nan 0.000 0.516 199 L N 0.822 121.947 121.223 -0.162 0.000 2.013 199 L HA -0.231 4.114 4.340 0.008 0.000 0.212 199 L C 2.380 179.230 176.870 -0.033 0.000 1.073 199 L CA 2.066 56.745 54.840 -0.270 0.000 0.753 199 L CB -0.737 40.923 42.059 -0.665 0.000 0.890 199 L HN 0.475 nan 8.230 nan 0.000 0.432 200 K N -0.950 119.477 120.400 0.045 0.000 2.032 200 K HA -0.304 4.021 4.320 0.008 0.000 0.218 200 K C 2.309 178.967 176.600 0.098 0.000 1.054 200 K CA 2.315 58.650 56.287 0.081 0.000 0.941 200 K CB -0.387 32.163 32.500 0.084 0.000 0.720 200 K HN 0.286 nan 8.250 nan 0.000 0.449 201 R N 0.619 121.174 120.500 0.091 0.000 2.091 201 R HA -0.190 4.155 4.340 0.008 0.000 0.238 201 R C 2.531 178.891 176.300 0.099 0.000 1.136 201 R CA 1.903 58.056 56.100 0.089 0.000 0.959 201 R CB -0.644 29.699 30.300 0.072 0.000 0.856 201 R HN 0.429 nan 8.270 nan 0.000 0.437 202 C N 0.614 119.974 119.300 0.099 0.000 2.425 202 C HA -0.087 4.378 4.460 0.008 0.000 0.277 202 C C 2.731 177.754 174.990 0.056 0.000 1.280 202 C CA 1.207 60.257 59.018 0.054 0.000 1.744 202 C CB -0.858 26.941 27.740 0.099 0.000 1.989 202 C HN 0.620 nan 8.230 nan 0.000 0.491 203 Q N -1.363 118.481 119.800 0.072 0.000 2.050 203 Q HA -0.224 4.121 4.340 0.008 0.000 0.202 203 Q C 2.078 178.129 176.000 0.085 0.000 0.980 203 Q CA 2.131 57.976 55.803 0.070 0.000 0.840 203 Q CB -0.505 28.276 28.738 0.073 0.000 0.898 203 Q HN 0.866 nan 8.270 nan 0.000 0.424 204 Y N 0.556 120.861 120.300 0.008 0.000 2.053 204 Y HA -0.314 4.241 4.550 0.010 0.000 0.277 204 Y C 2.129 178.027 175.900 -0.002 0.000 1.159 204 Y CA 2.045 60.150 58.100 0.007 0.000 1.125 204 Y CB -0.496 37.967 38.460 0.005 0.000 0.969 204 Y HN -0.061 nan 8.280 nan 0.000 0.492 205 V N -0.588 119.425 119.914 0.164 0.000 2.332 205 V HA -0.371 3.754 4.120 0.008 0.000 0.248 205 V C 2.297 178.374 176.094 -0.029 0.000 1.055 205 V CA 2.446 64.778 62.300 0.053 0.000 1.038 205 V CB -1.281 30.561 31.823 0.032 0.000 0.651 205 V HN 0.503 nan 8.190 nan 0.000 0.450 206 T N -0.480 114.067 114.554 -0.011 0.000 2.720 206 T HA -0.223 4.132 4.350 0.008 0.000 0.268 206 T C 1.839 176.520 174.700 -0.032 0.000 1.037 206 T CA 1.845 63.939 62.100 -0.009 0.000 1.144 206 T CB -0.251 68.629 68.868 0.020 0.000 0.864 206 T HN 0.617 nan 8.240 nan 0.000 0.444 207 E N 0.466 120.627 120.200 -0.066 0.000 2.051 207 E HA -0.129 4.226 4.350 0.008 0.000 0.192 207 E C 2.466 178.996 176.600 -0.117 0.000 0.991 207 E CA 0.816 57.163 56.400 -0.088 0.000 0.799 207 E CB 0.031 29.655 29.700 -0.127 0.000 0.748 207 E HN 0.233 nan 8.360 nan 0.000 0.449 208 K N 0.505 120.788 120.400 -0.195 0.000 2.057 208 K HA -0.089 4.236 4.320 0.008 0.000 0.206 208 K C 2.258 178.814 176.600 -0.073 0.000 1.050 208 K CA 0.692 56.882 56.287 -0.161 0.000 0.935 208 K CB -0.633 31.744 32.500 -0.205 0.000 0.715 208 K HN 0.061 nan 8.250 nan 0.000 0.439 209 V N 2.145 122.026 119.914 -0.055 0.000 2.261 209 V HA -0.229 3.896 4.120 0.008 0.000 0.246 209 V C 2.532 178.612 176.094 -0.025 0.000 1.047 209 V CA 1.519 63.800 62.300 -0.033 0.000 1.015 209 V CB -0.487 31.321 31.823 -0.024 0.000 0.642 209 V HN 0.186 nan 8.190 nan 0.000 0.446 210 L N 0.031 121.250 121.223 -0.007 0.000 2.012 210 L HA -0.201 4.144 4.340 0.008 0.000 0.210 210 L C 2.771 179.693 176.870 0.087 0.000 1.073 210 L CA 1.677 56.541 54.840 0.041 0.000 0.748 210 L CB -0.900 41.206 42.059 0.077 0.000 0.891 210 L HN 0.383 nan 8.230 nan 0.000 0.431 211 A N 0.018 122.869 122.820 0.051 0.000 1.948 211 A HA -0.259 4.066 4.320 0.008 0.000 0.220 211 A C 2.487 180.100 177.584 0.047 0.000 1.177 211 A CA 2.104 54.175 52.037 0.056 0.000 0.636 211 A CB -0.687 18.315 19.000 0.003 0.000 0.815 211 A HN 0.462 nan 8.150 nan 0.000 0.449 212 A N -0.815 122.009 122.820 0.008 0.000 1.872 212 A HA 0.093 4.418 4.320 0.008 0.000 0.214 212 A C 2.207 179.771 177.584 -0.033 0.000 1.187 212 A CA 1.496 53.528 52.037 -0.008 0.000 0.614 212 A CB -0.916 18.073 19.000 -0.019 0.000 0.826 212 A HN 0.397 nan 8.150 nan 0.000 0.442 213 V N -1.282 118.585 119.914 -0.077 0.000 2.282 213 V HA -0.327 3.798 4.120 0.008 0.000 0.249 213 V C 2.373 178.299 176.094 -0.280 0.000 1.057 213 V CA 2.211 64.392 62.300 -0.197 0.000 1.032 213 V CB -1.071 30.579 31.823 -0.288 0.000 0.645 213 V HN 0.678 nan 8.190 nan 0.000 0.447 214 Y N 0.104 120.384 120.300 -0.034 0.000 2.314 214 Y HA -0.156 4.397 4.550 0.005 0.000 0.293 214 Y C 2.481 178.373 175.900 -0.013 0.000 1.129 214 Y CA 1.712 59.795 58.100 -0.028 0.000 1.201 214 Y CB -0.181 38.262 38.460 -0.029 0.000 0.999 214 Y HN 0.157 nan 8.280 nan 0.000 0.541 215 K N 0.964 121.420 120.400 0.094 0.000 2.097 215 K HA -0.124 4.201 4.320 0.008 0.000 0.206 215 K C 2.040 178.661 176.600 0.036 0.000 1.049 215 K CA 1.426 57.749 56.287 0.061 0.000 0.933 215 K CB -0.571 31.953 32.500 0.040 0.000 0.717 215 K HN 0.181 nan 8.250 nan 0.000 0.442 216 A N 0.868 123.693 122.820 0.008 0.000 1.858 216 A HA -0.086 4.239 4.320 0.008 0.000 0.216 216 A C 2.260 179.873 177.584 0.048 0.000 1.190 216 A CA 1.634 53.688 52.037 0.027 0.000 0.617 216 A CB -0.807 18.163 19.000 -0.049 0.000 0.827 216 A HN 0.320 nan 8.150 nan 0.000 0.443 217 L N -0.343 120.857 121.223 -0.039 0.000 2.043 217 L HA -0.231 4.114 4.340 0.008 0.000 0.212 217 L C 2.975 179.874 176.870 0.049 0.000 1.075 217 L CA 1.686 56.511 54.840 -0.025 0.000 0.752 217 L CB -0.510 41.509 42.059 -0.068 0.000 0.891 217 L HN 0.561 nan 8.230 nan 0.000 0.432 218 S N -0.090 115.647 115.700 0.062 0.000 2.353 218 S HA -0.232 4.243 4.470 0.008 0.000 0.222 218 S C 1.636 176.231 174.600 -0.009 0.000 1.035 218 S CA 1.879 60.116 58.200 0.061 0.000 1.025 218 S CB -0.267 62.971 63.200 0.062 0.000 0.902 218 S HN 0.414 nan 8.310 nan 0.000 0.440 219 D N 0.536 120.910 120.400 -0.042 0.000 2.158 219 D HA -0.101 4.544 4.640 0.008 0.000 0.197 219 D C 1.475 177.481 176.300 -0.490 0.000 0.995 219 D CA 1.241 55.128 54.000 -0.189 0.000 0.846 219 D CB -0.560 40.173 40.800 -0.111 0.000 0.941 219 D HN 0.634 nan 8.370 nan 0.000 0.456 220 H N -0.254 118.628 119.070 -0.313 0.000 2.533 220 H HA 0.034 4.590 4.556 -0.000 0.000 0.271 220 H C 0.056 175.229 175.328 -0.258 0.000 1.000 220 H CA 0.299 56.147 56.048 -0.335 0.000 1.149 220 H CB 0.131 29.791 29.762 -0.169 0.000 1.375 220 H HN 0.291 nan 8.280 nan 0.000 0.582 221 H N -1.562 117.553 119.070 0.076 0.000 2.862 221 H HA -0.130 4.435 4.556 0.016 0.000 0.290 221 H C 0.102 175.480 175.328 0.083 0.000 1.211 221 H CA 0.375 56.462 56.048 0.064 0.000 1.140 221 H CB -2.394 27.394 29.762 0.045 0.000 1.341 221 H HN 0.087 nan 8.280 nan 0.000 0.392 222 V N 0.998 121.006 119.914 0.156 0.000 2.614 222 V HA -0.041 4.084 4.120 0.008 0.000 0.291 222 V C 0.837 177.037 176.094 0.176 0.000 1.049 222 V CA -0.241 62.132 62.300 0.122 0.000 1.038 222 V CB 0.637 32.481 31.823 0.036 0.000 0.980 222 V HN 0.361 nan 8.190 nan 0.000 0.481 223 Y N 5.347 125.669 120.300 0.037 0.000 2.613 223 Y HA 0.235 4.789 4.550 0.007 0.000 0.354 223 Y C 0.975 176.900 175.900 0.041 0.000 1.063 223 Y CA -0.365 57.758 58.100 0.037 0.000 1.384 223 Y CB 0.036 38.509 38.460 0.022 0.000 1.199 223 Y HN 0.622 nan 8.280 nan 0.000 0.517 224 L N 3.623 124.772 121.223 -0.124 0.000 2.013 224 L HA -0.254 4.091 4.340 0.008 0.000 0.212 224 L C 2.137 178.850 176.870 -0.262 0.000 1.073 224 L CA 1.802 56.572 54.840 -0.118 0.000 0.753 224 L CB -0.296 41.740 42.059 -0.037 0.000 0.890 224 L HN 0.626 nan 8.230 nan 0.000 0.432 225 E N 0.319 120.176 120.200 -0.571 0.000 2.515 225 E HA -0.093 4.262 4.350 0.008 0.000 0.201 225 E C 1.238 177.621 176.600 -0.361 0.000 1.071 225 E CA 0.927 57.043 56.400 -0.472 0.000 0.880 225 E CB -0.271 29.134 29.700 -0.491 0.000 0.828 225 E HN 0.476 nan 8.360 nan 0.000 0.540 226 G N 1.295 109.915 108.800 -0.301 0.000 4.144 226 G HA2 0.174 4.139 3.960 0.008 0.000 0.297 226 G HA3 0.174 4.139 3.960 0.008 0.000 0.297 226 G C 0.040 174.969 174.900 0.049 0.000 1.090 226 G CA 0.227 45.367 45.100 0.068 0.000 0.870 226 G HN 0.284 nan 8.290 nan 0.000 0.532 227 T N -2.338 112.209 114.554 -0.010 0.000 2.804 227 T HA 0.803 5.159 4.350 0.008 0.000 0.290 227 T C -1.006 173.691 174.700 -0.005 0.000 1.099 227 T CA -0.833 61.270 62.100 0.005 0.000 1.011 227 T CB 2.303 71.175 68.868 0.007 0.000 1.291 227 T HN -0.005 nan 8.240 nan 0.000 0.523 228 L N 0.510 121.735 121.223 0.004 0.000 2.434 228 L HA 0.652 4.997 4.340 0.008 0.000 0.260 228 L C -1.655 175.202 176.870 -0.021 0.000 0.983 228 L CA -1.240 53.583 54.840 -0.028 0.000 0.820 228 L CB 2.423 44.451 42.059 -0.052 0.000 1.361 228 L HN 0.667 nan 8.230 nan 0.000 0.410 229 L N 2.890 124.067 121.223 -0.076 0.000 2.296 229 L HA 0.434 4.779 4.340 0.008 0.000 0.286 229 L C -0.384 176.404 176.870 -0.138 0.000 1.023 229 L CA -0.026 54.761 54.840 -0.088 0.000 0.812 229 L CB 1.182 43.181 42.059 -0.101 0.000 1.223 229 L HN 0.522 nan 8.230 nan 0.000 0.421 230 K N 7.600 127.961 120.400 -0.065 0.000 2.533 230 K HA 0.490 4.815 4.320 0.008 0.000 0.207 230 K C -2.700 173.893 176.600 -0.012 0.000 1.052 230 K CA -1.601 54.662 56.287 -0.041 0.000 1.030 230 K CB 0.762 33.287 32.500 0.042 0.000 1.522 230 K HN 0.432 nan 8.250 nan 0.000 0.543 231 P HA 0.188 nan 4.420 nan 0.000 0.287 231 P C -1.294 176.096 177.300 0.149 0.000 1.296 231 P CA -0.701 62.416 63.100 0.028 0.000 0.811 231 P CB 0.846 32.541 31.700 -0.010 0.000 1.211 232 N N -0.907 117.885 118.700 0.153 0.000 2.508 232 N HA 0.372 5.117 4.740 0.008 0.000 0.285 232 N C 0.081 175.736 175.510 0.242 0.000 1.144 232 N CA -0.664 52.491 53.050 0.175 0.000 0.978 232 N CB 0.183 38.724 38.487 0.090 0.000 1.180 232 N HN 0.270 nan 8.380 nan 0.000 0.484 233 M N 0.931 120.645 119.600 0.190 0.000 2.242 233 M HA 0.122 4.607 4.480 0.008 0.000 0.344 233 M C 0.056 176.379 176.300 0.038 0.000 1.140 233 M CA -1.060 54.280 55.300 0.067 0.000 1.160 233 M CB 1.170 33.687 32.600 -0.139 0.000 1.491 233 M HN 0.561 nan 8.290 nan 0.000 0.459 234 V N 2.555 122.486 119.914 0.028 0.000 2.470 234 V HA 0.581 4.706 4.120 0.008 0.000 0.276 234 V C -0.141 175.923 176.094 -0.051 0.000 1.040 234 V CA 0.257 62.562 62.300 0.007 0.000 1.008 234 V CB 0.384 32.220 31.823 0.022 0.000 0.990 234 V HN 1.006 nan 8.190 nan 0.000 0.477 235 T N 3.889 118.404 114.554 -0.065 0.000 2.821 235 T HA 0.695 5.051 4.350 0.008 0.000 0.306 235 T C -3.196 171.413 174.700 -0.152 0.000 1.313 235 T CA -1.723 60.292 62.100 -0.142 0.000 1.012 235 T CB 1.759 70.562 68.868 -0.110 0.000 1.298 235 T HN 0.522 nan 8.240 nan 0.000 0.502 236 P HA 0.388 nan 4.420 nan 0.000 0.272 236 P C 0.478 177.570 177.300 -0.347 0.000 1.240 236 P CA -0.067 62.870 63.100 -0.272 0.000 0.791 236 P CB 0.040 31.611 31.700 -0.214 0.000 0.978 237 G N -0.164 108.208 108.800 -0.714 0.000 2.527 237 G HA2 -0.016 3.949 3.960 0.008 0.000 0.248 237 G HA3 -0.016 3.949 3.960 0.008 0.000 0.248 237 G C 0.780 175.502 174.900 -0.297 0.000 1.231 237 G CA -0.108 44.538 45.100 -0.757 0.000 0.838 237 G HN 0.549 nan 8.290 nan 0.000 0.570 238 H N 1.755 120.749 119.070 -0.127 0.000 2.394 238 H HA -0.189 4.372 4.556 0.009 0.000 0.297 238 H C 2.569 177.858 175.328 -0.065 0.000 1.113 238 H CA 1.748 57.754 56.048 -0.069 0.000 1.277 238 H CB -0.186 29.554 29.762 -0.037 0.000 1.370 238 H HN 0.515 nan 8.280 nan 0.000 0.506 239 A N 0.147 122.993 122.820 0.043 0.000 2.278 239 A HA 0.083 4.408 4.320 0.008 0.000 0.212 239 A C 1.062 178.635 177.584 -0.018 0.000 1.213 239 A CA -0.156 51.889 52.037 0.014 0.000 0.840 239 A CB -0.475 18.535 19.000 0.017 0.000 0.866 239 A HN 0.387 nan 8.150 nan 0.000 0.489 240 C N 0.839 120.108 119.300 -0.052 0.000 2.585 240 C HA 0.428 4.893 4.460 0.008 0.000 0.406 240 C C -0.544 174.460 174.990 0.023 0.000 1.312 240 C CA -1.241 57.762 59.018 -0.025 0.000 1.924 240 C CB 0.370 28.087 27.740 -0.037 0.000 2.578 240 C HN 0.482 nan 8.230 nan 0.000 0.580 241 P HA 0.035 nan 4.420 nan 0.000 0.217 241 P C 0.200 177.512 177.300 0.021 0.000 1.151 241 P CA 0.849 63.960 63.100 0.018 0.000 0.828 241 P CB -0.096 31.608 31.700 0.008 0.000 0.788 242 I N 0.308 120.901 120.570 0.037 0.000 2.775 242 I HA -0.068 4.107 4.170 0.008 0.000 0.290 242 I C 0.636 176.750 176.117 -0.004 0.000 1.203 242 I CA 0.348 61.633 61.300 -0.025 0.000 1.433 242 I CB 0.076 38.052 38.000 -0.041 0.000 1.354 242 I HN -0.127 nan 8.210 nan 0.000 0.579 243 K N 5.938 126.251 120.400 -0.146 0.000 2.159 243 K HA 0.552 4.877 4.320 0.008 0.000 0.266 243 K C -1.430 175.041 176.600 -0.215 0.000 0.975 243 K CA -0.466 55.784 56.287 -0.062 0.000 0.865 243 K CB 1.319 33.787 32.500 -0.053 0.000 1.087 243 K HN 0.278 nan 8.250 nan 0.000 0.446 244 Y N -0.038 120.264 120.300 0.003 0.000 2.499 244 Y HA 0.246 4.801 4.550 0.009 0.000 0.347 244 Y C 0.207 176.118 175.900 0.019 0.000 0.987 244 Y CA -1.000 57.107 58.100 0.011 0.000 1.044 244 Y CB 2.017 40.484 38.460 0.012 0.000 1.245 244 Y HN 0.492 nan 8.280 nan 0.000 0.461 245 T N 4.205 118.866 114.554 0.177 0.000 2.907 245 T HA 0.083 4.438 4.350 0.008 0.000 0.298 245 T C -1.790 172.990 174.700 0.134 0.000 1.017 245 T CA -1.273 60.902 62.100 0.125 0.000 1.118 245 T CB 0.884 69.809 68.868 0.095 0.000 0.948 245 T HN 0.457 nan 8.240 nan 0.000 0.531 246 P HA -0.055 nan 4.420 nan 0.000 0.225 246 P C 0.878 178.232 177.300 0.090 0.000 1.148 246 P CA 0.831 64.001 63.100 0.117 0.000 0.779 246 P CB 0.389 32.193 31.700 0.174 0.000 0.780 247 E N 0.842 121.097 120.200 0.091 0.000 2.028 247 E HA -0.152 4.204 4.350 0.008 0.000 0.191 247 E C 2.093 178.739 176.600 0.076 0.000 0.988 247 E CA 1.241 57.685 56.400 0.073 0.000 0.799 247 E CB -0.741 28.999 29.700 0.067 0.000 0.755 247 E HN 0.396 nan 8.360 nan 0.000 0.447 248 E N 0.122 120.383 120.200 0.103 0.000 2.085 248 E HA -0.177 4.178 4.350 0.008 0.000 0.194 248 E C 2.161 178.813 176.600 0.085 0.000 0.994 248 E CA 0.943 57.419 56.400 0.127 0.000 0.801 248 E CB -0.189 29.649 29.700 0.231 0.000 0.743 248 E HN 0.279 nan 8.360 nan 0.000 0.453 249 I N 1.082 121.688 120.570 0.061 0.000 2.202 249 I HA -0.247 3.928 4.170 0.008 0.000 0.242 249 I C 2.583 178.696 176.117 -0.007 0.000 1.091 249 I CA 0.879 62.176 61.300 -0.004 0.000 1.368 249 I CB -0.311 37.680 38.000 -0.014 0.000 1.058 249 I HN 0.080 nan 8.210 nan 0.000 0.410 250 A N 0.280 123.106 122.820 0.010 0.000 1.933 250 A HA -0.270 4.055 4.320 0.008 0.000 0.218 250 A C 2.255 179.863 177.584 0.039 0.000 1.175 250 A CA 1.798 53.839 52.037 0.007 0.000 0.628 250 A CB -0.562 18.453 19.000 0.025 0.000 0.814 250 A HN 0.360 nan 8.150 nan 0.000 0.444 251 M N 0.281 119.911 119.600 0.050 0.000 2.080 251 M HA -0.062 4.423 4.480 0.008 0.000 0.260 251 M C 2.184 178.522 176.300 0.063 0.000 1.068 251 M CA 1.810 57.146 55.300 0.061 0.000 1.109 251 M CB -0.790 31.849 32.600 0.064 0.000 1.342 251 M HN 0.381 nan 8.290 nan 0.000 0.405 252 A N -1.561 121.290 122.820 0.051 0.000 1.898 252 A HA -0.125 4.200 4.320 0.008 0.000 0.216 252 A C 2.208 179.828 177.584 0.059 0.000 1.181 252 A CA 2.210 54.276 52.037 0.048 0.000 0.620 252 A CB -1.358 17.654 19.000 0.020 0.000 0.819 252 A HN 0.548 nan 8.150 nan 0.000 0.442 253 T N -0.217 114.366 114.554 0.049 0.000 2.684 253 T HA -0.135 4.220 4.350 0.008 0.000 0.267 253 T C 1.882 176.672 174.700 0.150 0.000 1.036 253 T CA 1.771 63.921 62.100 0.083 0.000 1.148 253 T CB -0.431 68.442 68.868 0.007 0.000 0.863 253 T HN 0.148 nan 8.240 nan 0.000 0.436 254 V N 1.408 121.410 119.914 0.148 0.000 2.427 254 V HA -0.160 3.965 4.120 0.008 0.000 0.248 254 V C 2.760 178.961 176.094 0.179 0.000 1.051 254 V CA 1.877 64.299 62.300 0.203 0.000 1.048 254 V CB -1.127 30.803 31.823 0.179 0.000 0.666 254 V HN 0.533 nan 8.190 nan 0.000 0.456 255 T N 0.573 115.202 114.554 0.126 0.000 2.708 255 T HA -0.186 4.169 4.350 0.008 0.000 0.266 255 T C 2.118 176.882 174.700 0.107 0.000 1.037 255 T CA 1.734 63.898 62.100 0.107 0.000 1.146 255 T CB -0.478 68.439 68.868 0.081 0.000 0.865 255 T HN 0.570 nan 8.240 nan 0.000 0.435 256 A N 1.415 124.291 122.820 0.095 0.000 1.873 256 A HA -0.071 4.254 4.320 0.008 0.000 0.218 256 A C 2.351 179.982 177.584 0.078 0.000 1.193 256 A CA 1.479 53.559 52.037 0.072 0.000 0.629 256 A CB -1.055 17.984 19.000 0.065 0.000 0.826 256 A HN 0.476 nan 8.150 nan 0.000 0.447 257 L N -0.273 121.011 121.223 0.101 0.000 2.042 257 L HA -0.213 4.132 4.340 0.008 0.000 0.210 257 L C 2.667 179.651 176.870 0.190 0.000 1.076 257 L CA 1.827 56.695 54.840 0.046 0.000 0.749 257 L CB -0.494 41.573 42.059 0.012 0.000 0.893 257 L HN 0.600 nan 8.230 nan 0.000 0.432 258 R N -0.037 120.658 120.500 0.325 0.000 2.319 258 R HA -0.029 4.316 4.340 0.008 0.000 0.204 258 R C 1.560 177.975 176.300 0.192 0.000 0.954 258 R CA 0.401 56.725 56.100 0.374 0.000 1.066 258 R CB -0.134 30.318 30.300 0.254 0.000 0.991 258 R HN 0.316 nan 8.270 nan 0.000 0.486 259 R N 0.342 120.918 120.500 0.128 0.000 2.365 259 R HA 0.078 4.423 4.340 0.008 0.000 0.223 259 R C 0.878 177.206 176.300 0.047 0.000 0.899 259 R CA 1.044 57.186 56.100 0.070 0.000 1.059 259 R CB 0.954 31.282 30.300 0.047 0.000 1.086 259 R HN 0.447 nan 8.270 nan 0.000 0.522 260 T N -4.326 110.255 114.554 0.045 0.000 3.168 260 T HA 0.169 4.524 4.350 0.008 0.000 0.261 260 T C 0.500 175.126 174.700 -0.123 0.000 0.931 260 T CA -0.209 61.892 62.100 0.001 0.000 0.949 260 T CB 0.161 69.045 68.868 0.027 0.000 1.229 260 T HN -0.193 nan 8.240 nan 0.000 0.504 261 V N 4.593 124.385 119.914 -0.202 0.000 2.455 261 V HA 0.389 4.514 4.120 0.008 0.000 0.273 261 V C -2.432 173.590 176.094 -0.119 0.000 1.045 261 V CA -1.720 60.242 62.300 -0.563 0.000 0.976 261 V CB 0.648 31.872 31.823 -0.998 0.000 0.993 261 V HN 0.280 nan 8.190 nan 0.000 0.475 262 P HA 0.209 nan 4.420 nan 0.000 0.271 262 P C -2.039 175.379 177.300 0.197 0.000 1.218 262 P CA -1.351 61.726 63.100 -0.039 0.000 0.780 262 P CB 0.286 31.900 31.700 -0.143 0.000 0.901 263 P HA -0.229 nan 4.420 nan 0.000 0.218 263 P C 1.093 178.421 177.300 0.047 0.000 1.146 263 P CA 1.719 64.811 63.100 -0.013 0.000 0.813 263 P CB -0.290 31.340 31.700 -0.117 0.000 0.778 264 A N -0.899 121.931 122.820 0.016 0.000 2.070 264 A HA -0.066 4.259 4.320 0.008 0.000 0.220 264 A C 1.051 178.629 177.584 -0.011 0.000 1.159 264 A CA 0.737 52.758 52.037 -0.026 0.000 0.656 264 A CB -1.210 17.748 19.000 -0.069 0.000 0.800 264 A HN 0.048 nan 8.150 nan 0.000 0.453 265 V N 2.364 122.310 119.914 0.053 0.000 2.479 265 V HA 0.034 4.159 4.120 0.008 0.000 0.281 265 V C -0.754 175.402 176.094 0.104 0.000 1.031 265 V CA -0.564 61.761 62.300 0.043 0.000 1.038 265 V CB 0.816 32.632 31.823 -0.013 0.000 0.981 265 V HN 0.394 nan 8.190 nan 0.000 0.478 266 P HA -0.021 nan 4.420 nan 0.000 0.215 266 P C 0.621 177.962 177.300 0.069 0.000 1.153 266 P CA 1.396 64.518 63.100 0.037 0.000 0.853 266 P CB 0.491 32.182 31.700 -0.016 0.000 0.788 267 G N -1.589 107.218 108.800 0.012 0.000 2.703 267 G HA2 0.457 4.422 3.960 0.008 0.000 0.294 267 G HA3 0.457 4.422 3.960 0.008 0.000 0.294 267 G C -1.981 172.822 174.900 -0.161 0.000 1.451 267 G CA -0.362 44.724 45.100 -0.025 0.000 0.869 267 G HN -0.103 nan 8.290 nan 0.000 0.516 268 V N 1.355 121.110 119.914 -0.264 0.000 2.357 268 V HA 0.568 4.693 4.120 0.008 0.000 0.284 268 V C 0.389 176.202 176.094 -0.468 0.000 1.018 268 V CA -0.415 61.605 62.300 -0.468 0.000 0.841 268 V CB 1.354 32.728 31.823 -0.750 0.000 0.991 268 V HN 1.022 nan 8.190 nan 0.000 0.437 269 T N 2.408 116.750 114.554 -0.353 0.000 3.029 269 T HA 0.549 4.904 4.350 0.008 0.000 0.346 269 T C -0.242 174.383 174.700 -0.125 0.000 1.211 269 T CA -0.370 61.596 62.100 -0.225 0.000 1.009 269 T CB -0.511 68.261 68.868 -0.160 0.000 1.084 269 T HN 0.167 nan 8.240 nan 0.000 0.536 270 F N 2.761 122.774 119.950 0.105 0.000 2.626 270 F HA 0.277 4.809 4.527 0.008 0.000 0.354 270 F C 0.839 176.831 175.800 0.322 0.000 1.168 270 F CA -0.861 57.257 58.000 0.196 0.000 1.368 270 F CB 0.344 39.494 39.000 0.249 0.000 1.092 270 F HN 0.524 nan 8.300 nan 0.000 0.612 271 L N -0.035 121.455 121.223 0.445 0.000 2.295 271 L HA 0.486 4.831 4.340 0.008 0.000 0.285 271 L C 0.830 177.805 176.870 0.175 0.000 1.035 271 L CA -0.451 54.580 54.840 0.319 0.000 0.806 271 L CB 1.261 43.433 42.059 0.188 0.000 1.214 271 L HN 0.612 nan 8.230 nan 0.000 0.426 272 S N 1.711 117.369 115.700 -0.070 0.000 2.419 272 S HA 0.128 4.603 4.470 0.008 0.000 0.233 272 S C 1.347 175.853 174.600 -0.157 0.000 1.016 272 S CA 0.390 58.325 58.200 -0.442 0.000 0.974 272 S CB -1.235 61.544 63.200 -0.703 0.000 0.786 272 S HN 1.690 nan 8.310 nan 0.000 0.492 273 G N 1.515 110.292 108.800 -0.038 0.000 2.622 273 G HA2 -0.230 3.735 3.960 0.008 0.000 0.307 273 G HA3 -0.230 3.735 3.960 0.008 0.000 0.307 273 G C 0.738 175.650 174.900 0.020 0.000 1.226 273 G CA 0.230 45.338 45.100 0.014 0.000 0.997 273 G HN 1.380 nan 8.290 nan 0.000 0.551 274 G N 0.310 109.164 108.800 0.089 0.000 3.189 274 G HA2 0.440 4.405 3.960 0.008 0.000 0.225 274 G HA3 0.440 4.405 3.960 0.008 0.000 0.225 274 G C 0.715 175.641 174.900 0.043 0.000 1.159 274 G CA 0.926 46.089 45.100 0.105 0.000 0.763 274 G HN 0.779 nan 8.290 nan 0.000 0.549 275 Q N 1.014 120.812 119.800 -0.003 0.000 2.454 275 Q HA 0.334 4.679 4.340 0.008 0.000 0.247 275 Q C 0.557 176.513 176.000 -0.073 0.000 1.028 275 Q CA -0.074 55.704 55.803 -0.043 0.000 0.910 275 Q CB 0.887 29.574 28.738 -0.086 0.000 1.276 275 Q HN 0.353 nan 8.270 nan 0.000 0.489 276 S N 0.245 115.906 115.700 -0.064 0.000 2.632 276 S HA 0.080 4.555 4.470 0.008 0.000 0.267 276 S C 0.716 175.279 174.600 -0.061 0.000 1.276 276 S CA -0.703 57.460 58.200 -0.062 0.000 0.998 276 S CB 1.038 64.202 63.200 -0.061 0.000 0.953 276 S HN 0.665 nan 8.310 nan 0.000 0.547 277 E N 0.494 120.671 120.200 -0.037 0.000 2.097 277 E HA -0.199 4.156 4.350 0.008 0.000 0.196 277 E C 1.772 178.379 176.600 0.011 0.000 1.000 277 E CA 1.490 57.883 56.400 -0.012 0.000 0.804 277 E CB -0.052 29.656 29.700 0.013 0.000 0.740 277 E HN 0.608 nan 8.360 nan 0.000 0.454 278 E N 0.552 120.755 120.200 0.005 0.000 2.051 278 E HA -0.159 4.196 4.350 0.008 0.000 0.189 278 E C 1.940 178.571 176.600 0.053 0.000 0.979 278 E CA 0.603 57.031 56.400 0.046 0.000 0.803 278 E CB -0.207 29.442 29.700 -0.084 0.000 0.761 278 E HN 0.305 nan 8.360 nan 0.000 0.451 279 E N 0.623 120.790 120.200 -0.056 0.000 2.114 279 E HA -0.247 4.108 4.350 0.008 0.000 0.199 279 E C 1.907 178.540 176.600 0.056 0.000 1.008 279 E CA 1.387 57.769 56.400 -0.030 0.000 0.810 279 E CB -0.017 29.651 29.700 -0.054 0.000 0.739 279 E HN 0.186 nan 8.360 nan 0.000 0.456 280 A N 0.278 123.104 122.820 0.010 0.000 1.877 280 A HA -0.171 4.154 4.320 0.008 0.000 0.216 280 A C 2.377 180.078 177.584 0.193 0.000 1.186 280 A CA 1.880 53.922 52.037 0.010 0.000 0.620 280 A CB -0.628 18.206 19.000 -0.278 0.000 0.822 280 A HN 0.297 nan 8.150 nan 0.000 0.443 281 S N -0.569 115.239 115.700 0.179 0.000 2.356 281 S HA -0.125 4.350 4.470 0.008 0.000 0.223 281 S C 1.661 176.366 174.600 0.175 0.000 1.032 281 S CA 1.564 59.812 58.200 0.081 0.000 1.005 281 S CB -0.566 62.575 63.200 -0.098 0.000 0.867 281 S HN 0.479 nan 8.310 nan 0.000 0.449 282 F N 2.280 122.274 119.950 0.074 0.000 2.075 282 F HA -0.093 4.438 4.527 0.008 0.000 0.297 282 F C 2.202 178.047 175.800 0.075 0.000 1.113 282 F CA 0.947 59.022 58.000 0.124 0.000 1.218 282 F CB -1.110 37.952 39.000 0.104 0.000 0.984 282 F HN 0.234 nan 8.300 nan 0.000 0.472 283 N N -0.098 118.746 118.700 0.241 0.000 2.069 283 N HA -0.212 4.533 4.740 0.008 0.000 0.191 283 N C 1.784 177.315 175.510 0.035 0.000 1.031 283 N CA 1.040 54.149 53.050 0.099 0.000 0.852 283 N CB -0.322 38.188 38.487 0.038 0.000 1.018 283 N HN 0.087 nan 8.380 nan 0.000 0.423 284 L N 1.740 123.004 121.223 0.069 0.000 2.012 284 L HA -0.152 4.193 4.340 0.008 0.000 0.210 284 L C 1.777 178.683 176.870 0.060 0.000 1.073 284 L CA 1.727 56.600 54.840 0.056 0.000 0.748 284 L CB -1.056 41.090 42.059 0.145 0.000 0.891 284 L HN 0.118 nan 8.230 nan 0.000 0.431 285 N N -0.338 118.400 118.700 0.064 0.000 2.043 285 N HA -0.197 4.548 4.740 0.008 0.000 0.193 285 N C 1.866 177.403 175.510 0.046 0.000 1.037 285 N CA 1.902 54.988 53.050 0.059 0.000 0.851 285 N CB -0.368 38.158 38.487 0.065 0.000 1.027 285 N HN 0.504 nan 8.380 nan 0.000 0.422 286 A N 0.645 123.491 122.820 0.043 0.000 1.892 286 A HA -0.179 4.146 4.320 0.008 0.000 0.218 286 A C 2.324 179.931 177.584 0.039 0.000 1.188 286 A CA 1.543 53.604 52.037 0.040 0.000 0.631 286 A CB -0.997 18.037 19.000 0.057 0.000 0.822 286 A HN 0.438 nan 8.150 nan 0.000 0.447 287 I N -0.061 120.524 120.570 0.026 0.000 2.127 287 I HA -0.281 3.894 4.170 0.008 0.000 0.241 287 I C 1.795 177.964 176.117 0.086 0.000 1.075 287 I CA 1.427 62.748 61.300 0.035 0.000 1.334 287 I CB -0.456 37.525 38.000 -0.033 0.000 1.040 287 I HN 0.346 nan 8.210 nan 0.000 0.405 288 N N 0.775 119.530 118.700 0.092 0.000 2.609 288 N HA -0.081 4.664 4.740 0.008 0.000 0.190 288 N C 1.343 176.893 175.510 0.068 0.000 1.157 288 N CA 0.757 53.867 53.050 0.099 0.000 0.918 288 N CB 0.025 38.572 38.487 0.101 0.000 0.978 288 N HN 0.376 nan 8.380 nan 0.000 0.448 289 R N -0.780 119.753 120.500 0.054 0.000 2.476 289 R HA 0.176 4.521 4.340 0.008 0.000 0.276 289 R C 0.049 176.373 176.300 0.039 0.000 0.941 289 R CA -0.253 55.870 56.100 0.038 0.000 1.088 289 R CB 0.361 30.676 30.300 0.025 0.000 1.216 289 R HN 0.029 nan 8.270 nan 0.000 0.533 290 C N 1.608 120.938 119.300 0.051 0.000 2.642 290 C HA 0.144 4.609 4.460 0.008 0.000 0.420 290 C C -0.848 174.168 174.990 0.043 0.000 1.349 290 C CA -1.593 57.456 59.018 0.052 0.000 1.821 290 C CB 0.884 28.665 27.740 0.069 0.000 2.637 290 C HN 0.326 nan 8.230 nan 0.000 0.605 291 P HA -0.066 nan 4.420 nan 0.000 0.216 291 P C 0.095 177.408 177.300 0.022 0.000 1.150 291 P CA 1.042 64.157 63.100 0.025 0.000 0.837 291 P CB -0.091 31.623 31.700 0.024 0.000 0.786 292 L N 0.207 121.450 121.223 0.032 0.000 2.514 292 L HA 0.070 4.415 4.340 0.008 0.000 0.280 292 L C -1.993 174.885 176.870 0.013 0.000 1.223 292 L CA -1.718 53.138 54.840 0.027 0.000 0.864 292 L CB -0.683 41.406 42.059 0.050 0.000 1.118 292 L HN -0.132 nan 8.230 nan 0.000 0.494 293 P HA 0.258 nan 4.420 nan 0.000 0.275 293 P C -1.241 175.989 177.300 -0.116 0.000 1.227 293 P CA -0.322 62.738 63.100 -0.066 0.000 0.781 293 P CB 0.737 32.385 31.700 -0.087 0.000 0.906 294 R N 3.669 124.066 120.500 -0.172 0.000 2.473 294 R HA 0.327 4.672 4.340 0.008 0.000 0.303 294 R C -1.967 173.986 176.300 -0.578 0.000 1.002 294 R CA -1.301 54.590 56.100 -0.348 0.000 0.884 294 R CB 0.566 30.843 30.300 -0.039 0.000 1.173 294 R HN 0.289 nan 8.270 nan 0.000 0.464 295 P HA -0.038 nan 4.420 nan 0.000 0.239 295 P C -1.007 175.974 177.300 -0.531 0.000 1.184 295 P CA 0.442 63.086 63.100 -0.761 0.000 0.760 295 P CB 0.138 31.321 31.700 -0.861 0.000 0.884 296 W N -1.596 119.683 121.300 -0.036 0.000 2.975 296 W HA 0.773 5.438 4.660 0.008 0.000 0.342 296 W C -0.846 175.654 176.519 -0.032 0.000 1.168 296 W CA -2.579 54.738 57.345 -0.047 0.000 1.141 296 W CB -0.014 29.406 29.460 -0.067 0.000 1.445 296 W HN -0.259 nan 8.180 nan 0.000 0.560 297 A N 2.057 125.028 122.820 0.251 0.000 2.498 297 A HA 0.531 4.856 4.320 0.008 0.000 0.239 297 A C -0.591 177.097 177.584 0.173 0.000 1.068 297 A CA -0.149 51.976 52.037 0.146 0.000 0.766 297 A CB 0.003 19.029 19.000 0.044 0.000 1.003 297 A HN 0.790 nan 8.150 nan 0.000 0.497 298 L N 3.661 124.995 121.223 0.185 0.000 2.495 298 L HA 0.281 4.626 4.340 0.008 0.000 0.248 298 L C 0.813 177.830 176.870 0.244 0.000 1.229 298 L CA -0.232 54.753 54.840 0.242 0.000 0.942 298 L CB 0.628 42.928 42.059 0.400 0.000 1.242 298 L HN 1.056 nan 8.230 nan 0.000 0.484 299 T N -1.549 113.073 114.554 0.113 0.000 2.765 299 T HA 0.621 4.976 4.350 0.008 0.000 0.251 299 T C -0.197 174.602 174.700 0.165 0.000 1.027 299 T CA -0.439 61.729 62.100 0.113 0.000 1.030 299 T CB 1.121 69.909 68.868 -0.133 0.000 1.935 299 T HN 0.115 nan 8.240 nan 0.000 0.563 300 F N -0.972 118.900 119.950 -0.130 0.000 2.579 300 F HA 0.828 5.360 4.527 0.008 0.000 0.324 300 F C -0.088 175.612 175.800 -0.167 0.000 1.058 300 F CA -1.141 56.674 58.000 -0.309 0.000 0.944 300 F CB 2.035 40.330 39.000 -1.174 0.000 1.245 300 F HN 0.532 nan 8.300 nan 0.000 0.477 301 S N 1.885 117.672 115.700 0.144 0.000 2.317 301 S HA 0.390 4.865 4.470 0.008 0.000 0.144 301 S C -1.488 173.408 174.600 0.493 0.000 1.660 301 S CA -0.325 57.985 58.200 0.184 0.000 1.273 301 S CB -0.514 62.762 63.200 0.126 0.000 1.330 301 S HN 0.670 nan 8.310 nan 0.000 0.395 302 Y N 0.822 121.341 120.300 0.365 0.000 2.301 302 Y HA 0.471 5.025 4.550 0.008 0.000 0.325 302 Y C 1.531 177.538 175.900 0.179 0.000 1.203 302 Y CA -0.671 57.585 58.100 0.260 0.000 1.255 302 Y CB 1.590 40.196 38.460 0.244 0.000 1.232 302 Y HN 0.594 nan 8.280 nan 0.000 0.501 303 G N 1.800 110.749 108.800 0.248 0.000 2.687 303 G HA2 -0.021 3.944 3.960 0.008 0.000 0.222 303 G HA3 -0.021 3.944 3.960 0.008 0.000 0.222 303 G C 1.242 176.199 174.900 0.095 0.000 1.445 303 G CA -0.162 45.021 45.100 0.138 0.000 0.836 303 G HN 0.591 nan 8.290 nan 0.000 0.598 304 R N 0.368 120.895 120.500 0.045 0.000 2.073 304 R HA 0.105 4.450 4.340 0.008 0.000 0.229 304 R C 2.660 178.977 176.300 0.030 0.000 1.120 304 R CA 1.232 57.346 56.100 0.022 0.000 0.967 304 R CB -0.331 29.962 30.300 -0.011 0.000 0.862 304 R HN 0.290 nan 8.270 nan 0.000 0.436 305 A N 0.358 123.173 122.820 -0.008 0.000 2.234 305 A HA -0.113 4.212 4.320 0.008 0.000 0.216 305 A C 1.778 179.434 177.584 0.122 0.000 1.167 305 A CA 1.049 53.073 52.037 -0.021 0.000 0.698 305 A CB -0.212 18.614 19.000 -0.290 0.000 0.779 305 A HN 0.366 nan 8.150 nan 0.000 0.475 306 L N -1.929 119.403 121.223 0.181 0.000 2.609 306 L HA 0.049 4.394 4.340 0.008 0.000 0.230 306 L C 2.017 179.027 176.870 0.232 0.000 1.064 306 L CA 0.767 55.753 54.840 0.244 0.000 0.873 306 L CB 0.129 42.393 42.059 0.343 0.000 1.139 306 L HN 0.660 nan 8.230 nan 0.000 0.490 307 Q N -1.201 118.678 119.800 0.132 0.000 2.139 307 Q HA 0.326 4.671 4.340 0.008 0.000 0.219 307 Q C 1.354 177.412 176.000 0.098 0.000 0.805 307 Q CA 0.429 56.297 55.803 0.109 0.000 1.024 307 Q CB 0.656 29.430 28.738 0.060 0.000 1.163 307 Q HN 0.182 nan 8.270 nan 0.000 0.485 308 A N 2.362 125.224 122.820 0.069 0.000 1.828 308 A HA -0.238 4.087 4.320 0.008 0.000 0.215 308 A C 2.398 180.012 177.584 0.049 0.000 1.203 308 A CA 2.310 54.369 52.037 0.037 0.000 0.614 308 A CB -0.968 18.042 19.000 0.017 0.000 0.844 308 A HN 0.541 nan 8.150 nan 0.000 0.445 309 S N 0.325 116.061 115.700 0.061 0.000 2.382 309 S HA -0.013 4.462 4.470 0.008 0.000 0.228 309 S C 2.093 176.752 174.600 0.099 0.000 1.027 309 S CA 1.523 59.762 58.200 0.066 0.000 0.991 309 S CB -0.825 62.413 63.200 0.063 0.000 0.823 309 S HN 0.984 nan 8.310 nan 0.000 0.469 310 A N 2.033 124.931 122.820 0.130 0.000 1.883 310 A HA 0.012 4.337 4.320 0.008 0.000 0.217 310 A C 2.251 179.960 177.584 0.209 0.000 1.186 310 A CA 1.712 53.851 52.037 0.170 0.000 0.624 310 A CB -0.982 18.128 19.000 0.183 0.000 0.822 310 A HN 0.496 nan 8.150 nan 0.000 0.444 311 L N 0.437 121.766 121.223 0.176 0.000 2.083 311 L HA -0.129 4.216 4.340 0.008 0.000 0.209 311 L C 2.031 178.976 176.870 0.124 0.000 1.083 311 L CA 2.069 56.977 54.840 0.113 0.000 0.752 311 L CB -0.873 41.125 42.059 -0.102 0.000 0.899 311 L HN 0.442 nan 8.230 nan 0.000 0.433 312 N N -0.462 118.283 118.700 0.076 0.000 2.223 312 N HA -0.130 4.615 4.740 0.008 0.000 0.185 312 N C 1.669 177.218 175.510 0.065 0.000 1.016 312 N CA 1.275 54.352 53.050 0.045 0.000 0.863 312 N CB 0.166 38.669 38.487 0.027 0.000 0.983 312 N HN 0.499 nan 8.380 nan 0.000 0.429 313 A N -0.003 122.885 122.820 0.114 0.000 1.854 313 A HA -0.118 4.207 4.320 0.008 0.000 0.214 313 A C 2.095 179.780 177.584 0.169 0.000 1.192 313 A CA 1.114 53.222 52.037 0.120 0.000 0.611 313 A CB -1.341 17.737 19.000 0.131 0.000 0.832 313 A HN 0.518 nan 8.150 nan 0.000 0.442 314 W N 0.335 121.652 121.300 0.029 0.000 2.301 314 W HA -0.291 4.374 4.660 0.008 0.000 0.325 314 W C 1.386 177.907 176.519 0.003 0.000 1.250 314 W CA 2.743 60.108 57.345 0.033 0.000 1.261 314 W CB -0.415 29.089 29.460 0.073 0.000 1.157 314 W HN 0.460 nan 8.180 nan 0.000 0.473 315 R N -0.483 119.954 120.500 -0.104 0.000 3.847 315 R HA -0.228 4.117 4.340 0.008 0.000 0.304 315 R C 1.138 176.978 176.300 -0.767 0.000 1.203 315 R CA 1.355 57.252 56.100 -0.339 0.000 0.835 315 R CB -1.562 28.626 30.300 -0.187 0.000 1.253 315 R HN 0.940 nan 8.270 nan 0.000 0.516 316 G N -1.864 105.845 108.800 -1.818 0.000 2.234 316 G HA2 -0.334 3.631 3.960 0.008 0.000 0.260 316 G HA3 -0.334 3.631 3.960 0.008 0.000 0.260 316 G C -0.209 174.056 174.900 -1.058 0.000 0.987 316 G CA 0.454 44.401 45.100 -1.922 0.000 0.625 316 G HN 0.373 nan 8.290 nan 0.000 0.532 317 Q N 0.160 119.514 119.800 -0.744 0.000 2.304 317 Q HA 0.370 4.715 4.340 0.008 0.000 0.260 317 Q C 1.392 177.377 176.000 -0.026 0.000 0.965 317 Q CA -0.235 55.408 55.803 -0.267 0.000 0.898 317 Q CB 1.160 29.803 28.738 -0.158 0.000 1.196 317 Q HN 0.552 nan 8.270 nan 0.000 0.402 318 R N 2.568 123.107 120.500 0.065 0.000 2.152 318 R HA -0.146 4.199 4.340 0.008 0.000 0.232 318 R C 0.442 176.830 176.300 0.146 0.000 1.117 318 R CA 1.611 57.811 56.100 0.167 0.000 0.981 318 R CB 0.400 30.772 30.300 0.119 0.000 0.870 318 R HN 0.627 nan 8.270 nan 0.000 0.451 319 D N -0.243 120.212 120.400 0.090 0.000 2.137 319 D HA -0.145 4.500 4.640 0.008 0.000 0.202 319 D C 0.950 177.313 176.300 0.105 0.000 0.970 319 D CA 0.994 55.042 54.000 0.080 0.000 0.837 319 D CB -0.735 40.092 40.800 0.045 0.000 0.981 319 D HN 0.420 nan 8.370 nan 0.000 0.475 320 N N 1.295 120.064 118.700 0.116 0.000 2.573 320 N HA -0.006 4.739 4.740 0.008 0.000 0.187 320 N C 1.801 177.459 175.510 0.247 0.000 1.107 320 N CA 0.345 53.484 53.050 0.150 0.000 0.918 320 N CB 0.022 38.576 38.487 0.112 0.000 0.966 320 N HN 0.140 nan 8.380 nan 0.000 0.448 321 A N 1.540 124.534 122.820 0.289 0.000 1.869 321 A HA -0.196 4.129 4.320 0.008 0.000 0.218 321 A C 2.432 180.095 177.584 0.131 0.000 1.203 321 A CA 2.128 54.310 52.037 0.242 0.000 0.638 321 A CB -1.497 17.611 19.000 0.181 0.000 0.831 321 A HN 0.390 nan 8.150 nan 0.000 0.450 322 G N -1.049 107.816 108.800 0.107 0.000 2.442 322 G HA2 -0.004 3.961 3.960 0.008 0.000 0.219 322 G HA3 -0.004 3.961 3.960 0.008 0.000 0.219 322 G C 1.734 176.684 174.900 0.083 0.000 1.141 322 G CA 1.649 46.797 45.100 0.080 0.000 0.763 322 G HN 0.921 nan 8.290 nan 0.000 0.554 323 A N 1.188 124.066 122.820 0.096 0.000 1.898 323 A HA 0.291 4.616 4.320 0.008 0.000 0.216 323 A C 2.845 180.495 177.584 0.109 0.000 1.181 323 A CA 2.225 54.316 52.037 0.091 0.000 0.620 323 A CB -0.862 18.192 19.000 0.090 0.000 0.819 323 A HN 0.789 nan 8.150 nan 0.000 0.442 324 A N -0.744 122.162 122.820 0.144 0.000 1.865 324 A HA -0.144 4.181 4.320 0.008 0.000 0.217 324 A C 2.303 179.963 177.584 0.127 0.000 1.191 324 A CA 2.466 54.599 52.037 0.160 0.000 0.623 324 A CB -1.495 17.632 19.000 0.211 0.000 0.826 324 A HN 0.439 nan 8.150 nan 0.000 0.444 325 T N -0.039 114.571 114.554 0.093 0.000 2.759 325 T HA -0.133 4.222 4.350 0.008 0.000 0.269 325 T C 1.798 176.576 174.700 0.131 0.000 1.042 325 T CA 1.529 63.699 62.100 0.117 0.000 1.140 325 T CB -0.231 68.682 68.868 0.074 0.000 0.864 325 T HN 0.461 nan 8.240 nan 0.000 0.455 326 E N 0.930 121.183 120.200 0.088 0.000 2.047 326 E HA -0.087 4.268 4.350 0.008 0.000 0.191 326 E C 2.346 178.979 176.600 0.054 0.000 0.987 326 E CA 0.917 57.348 56.400 0.052 0.000 0.799 326 E CB -0.328 29.401 29.700 0.047 0.000 0.752 326 E HN 0.392 nan 8.360 nan 0.000 0.449 327 E N 0.298 120.552 120.200 0.091 0.000 2.130 327 E HA -0.171 4.184 4.350 0.008 0.000 0.196 327 E C 1.721 178.396 176.600 0.124 0.000 0.998 327 E CA 0.684 57.142 56.400 0.096 0.000 0.806 327 E CB -0.386 29.382 29.700 0.113 0.000 0.738 327 E HN 0.205 nan 8.360 nan 0.000 0.459 328 F N 0.687 120.639 119.950 0.002 0.000 2.039 328 F HA -0.084 4.447 4.527 0.008 0.000 0.294 328 F C 1.930 177.722 175.800 -0.012 0.000 1.130 328 F CA 1.384 59.376 58.000 -0.013 0.000 1.189 328 F CB -0.761 38.209 39.000 -0.049 0.000 0.983 328 F HN -0.019 nan 8.300 nan 0.000 0.471 329 I N 0.591 120.882 120.570 -0.464 0.000 2.236 329 I HA -0.377 3.798 4.170 0.008 0.000 0.249 329 I C 2.588 178.523 176.117 -0.303 0.000 1.102 329 I CA 1.807 62.793 61.300 -0.524 0.000 1.365 329 I CB -0.711 37.144 38.000 -0.242 0.000 1.051 329 I HN 0.256 nan 8.210 nan 0.000 0.420 330 K N 1.075 121.382 120.400 -0.155 0.000 1.985 330 K HA -0.184 4.141 4.320 0.008 0.000 0.210 330 K C 2.406 178.937 176.600 -0.114 0.000 1.047 330 K CA 1.369 57.604 56.287 -0.088 0.000 0.932 330 K CB -0.020 32.468 32.500 -0.021 0.000 0.716 330 K HN 0.167 nan 8.250 nan 0.000 0.439 331 R N 0.120 120.561 120.500 -0.097 0.000 2.096 331 R HA -0.114 4.231 4.340 0.008 0.000 0.235 331 R C 2.344 178.517 176.300 -0.212 0.000 1.127 331 R CA 1.244 57.279 56.100 -0.109 0.000 0.968 331 R CB -0.698 29.599 30.300 -0.006 0.000 0.861 331 R HN 0.312 nan 8.270 nan 0.000 0.440 332 A N 1.496 124.154 122.820 -0.271 0.000 1.908 332 A HA -0.207 4.118 4.320 0.008 0.000 0.218 332 A C 2.070 179.519 177.584 -0.225 0.000 1.181 332 A CA 1.545 53.408 52.037 -0.290 0.000 0.627 332 A CB -0.341 18.343 19.000 -0.526 0.000 0.818 332 A HN 0.368 nan 8.150 nan 0.000 0.445 333 E N -0.802 119.276 120.200 -0.202 0.000 2.046 333 E HA -0.106 4.249 4.350 0.008 0.000 0.190 333 E C 2.106 178.626 176.600 -0.135 0.000 0.982 333 E CA 1.177 57.501 56.400 -0.127 0.000 0.800 333 E CB -0.291 29.353 29.700 -0.093 0.000 0.756 333 E HN 0.467 nan 8.360 nan 0.000 0.449 334 V N 1.774 121.578 119.914 -0.185 0.000 2.332 334 V HA -0.259 3.866 4.120 0.008 0.000 0.248 334 V C 1.581 177.416 176.094 -0.432 0.000 1.055 334 V CA 1.993 64.113 62.300 -0.300 0.000 1.038 334 V CB -0.387 31.179 31.823 -0.428 0.000 0.651 334 V HN 0.248 nan 8.190 nan 0.000 0.450 335 N N 1.008 119.427 118.700 -0.468 0.000 2.309 335 N HA -0.063 4.682 4.740 0.008 0.000 0.182 335 N C 1.807 177.118 175.510 -0.332 0.000 1.018 335 N CA 1.530 54.213 53.050 -0.612 0.000 0.876 335 N CB -0.626 37.128 38.487 -1.223 0.000 0.972 335 N HN 0.673 nan 8.380 nan 0.000 0.434 336 G N 0.876 109.588 108.800 -0.146 0.000 2.443 336 G HA2 -0.114 3.851 3.960 0.008 0.000 0.219 336 G HA3 -0.114 3.851 3.960 0.008 0.000 0.219 336 G C 1.688 176.618 174.900 0.051 0.000 1.131 336 G CA 0.201 45.359 45.100 0.097 0.000 0.775 336 G HN 0.205 nan 8.290 nan 0.000 0.547 337 L N 0.229 121.445 121.223 -0.012 0.000 2.102 337 L HA 0.117 4.462 4.340 0.008 0.000 0.202 337 L C 3.326 180.227 176.870 0.052 0.000 1.076 337 L CA 0.798 55.662 54.840 0.040 0.000 0.761 337 L CB -0.361 41.757 42.059 0.098 0.000 0.921 337 L HN 0.266 nan 8.230 nan 0.000 0.444 338 A N 0.269 123.075 122.820 -0.023 0.000 2.024 338 A HA -0.156 4.169 4.320 0.008 0.000 0.220 338 A C 2.287 179.910 177.584 0.064 0.000 1.164 338 A CA 1.554 53.594 52.037 0.005 0.000 0.643 338 A CB -0.580 18.350 19.000 -0.117 0.000 0.806 338 A HN 0.400 nan 8.150 nan 0.000 0.451 339 A N -1.242 121.634 122.820 0.093 0.000 2.239 339 A HA 0.046 4.371 4.320 0.008 0.000 0.209 339 A C 1.521 179.169 177.584 0.108 0.000 1.171 339 A CA 1.116 53.243 52.037 0.151 0.000 0.768 339 A CB -0.265 18.867 19.000 0.220 0.000 0.790 339 A HN 0.679 nan 8.150 nan 0.000 0.478 340 Q N -2.264 117.586 119.800 0.084 0.000 2.103 340 Q HA 0.299 4.644 4.340 0.008 0.000 0.219 340 Q C 0.902 176.937 176.000 0.059 0.000 0.784 340 Q CA 0.185 56.027 55.803 0.066 0.000 1.014 340 Q CB 0.747 29.516 28.738 0.052 0.000 1.183 340 Q HN 0.742 nan 8.270 nan 0.000 0.469 341 G N 2.961 111.801 108.800 0.067 0.000 2.175 341 G HA2 -0.361 3.604 3.960 0.008 0.000 0.265 341 G HA3 -0.361 3.604 3.960 0.008 0.000 0.265 341 G C 0.375 175.301 174.900 0.044 0.000 0.979 341 G CA 1.043 46.175 45.100 0.054 0.000 0.663 341 G HN 0.410 nan 8.290 nan 0.000 0.533 342 K N -0.896 119.537 120.400 0.056 0.000 3.000 342 K HA 0.574 4.899 4.320 0.008 0.000 0.239 342 K C -0.467 176.183 176.600 0.084 0.000 1.269 342 K CA -0.979 55.334 56.287 0.042 0.000 1.220 342 K CB 0.489 33.008 32.500 0.032 0.000 1.645 342 K HN 0.340 nan 8.250 nan 0.000 0.423 343 Y N 1.097 121.351 120.300 -0.077 0.000 2.338 343 Y HA 0.316 4.871 4.550 0.009 0.000 0.333 343 Y C -0.877 174.932 175.900 -0.150 0.000 0.968 343 Y CA -1.002 57.036 58.100 -0.104 0.000 1.123 343 Y CB 1.402 39.790 38.460 -0.120 0.000 1.165 343 Y HN 0.229 nan 8.280 nan 0.000 0.452 344 E N 0.000 119.757 120.200 -0.739 0.000 2.725 344 E HA 0.000 4.355 4.350 0.008 0.000 0.291 344 E CA 0.000 55.994 56.400 -0.676 0.000 0.976 344 E CB 0.000 29.504 29.700 -0.327 0.000 0.812 344 E HN 0.000 nan 8.360 nan 0.000 0.440