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 2clm_1_A DATA FIRST_RESID 2 DATA SEQUENCE ERYENLFAQL NDRREGAFVP FVTLGDPGIE QSLKIIDTLI DAGADALELG DATA SEQUENCE VPFSDPLADG PTIQNANLRA FAAGVTPAQC FEMLALIREK HPTIPIGLLM DATA SEQUENCE YANLVFNNGI DAFYARCEQV GVDSVLVADV PVEESAPFRQ AALRHNIAPI DATA SEQUENCE FICPPNADDD LLRQVASYGR GYTYLLSXXX XXXXXXXXXX XXHHLIEKLK DATA SEQUENCE EYHAAPALQG FGISSPEQVS AAVRAGAAGA ISGSAIVKII EKNLASPKQM DATA SEQUENCE LAELRSFVSA MKAASRA 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.640 176.600 0.067 0.000 1.382 2 E CA 0.000 56.461 56.400 0.101 0.000 0.976 2 E CB 0.000 29.741 29.700 0.068 0.000 0.812 3 R N -0.154 120.353 120.500 0.011 0.000 2.115 3 R HA 0.031 4.370 4.340 -0.000 0.000 0.226 3 R C 1.831 178.036 176.300 -0.157 0.000 1.100 3 R CA 1.614 57.650 56.100 -0.106 0.000 0.980 3 R CB -0.191 29.985 30.300 -0.206 0.000 0.875 3 R HN 0.211 nan 8.270 nan 0.000 0.445 4 Y N 1.313 121.616 120.300 0.004 0.000 2.220 4 Y HA -0.119 4.431 4.550 -0.001 0.000 0.291 4 Y C 2.220 178.143 175.900 0.039 0.000 1.129 4 Y CA 1.130 59.206 58.100 -0.041 0.000 1.161 4 Y CB -0.154 38.415 38.460 0.181 0.000 0.997 4 Y HN 0.084 nan 8.280 nan 0.000 0.522 5 E N -0.023 120.348 120.200 0.285 0.000 2.038 5 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 5 E C 1.833 178.526 176.600 0.156 0.000 1.000 5 E CA 1.352 57.900 56.400 0.247 0.000 0.803 5 E CB -0.233 29.574 29.700 0.179 0.000 0.750 5 E HN 0.476 nan 8.360 nan 0.000 0.448 6 N N 0.958 119.702 118.700 0.073 0.000 2.120 6 N HA -0.151 4.588 4.740 -0.000 0.000 0.188 6 N C 1.945 177.453 175.510 -0.004 0.000 1.024 6 N CA 0.686 53.755 53.050 0.031 0.000 0.852 6 N CB -0.393 38.095 38.487 0.001 0.000 1.003 6 N HN 0.087 nan 8.380 nan 0.000 0.424 7 L N 0.426 121.593 121.223 -0.092 0.000 1.989 7 L HA -0.062 4.278 4.340 -0.000 0.000 0.211 7 L C 1.818 178.612 176.870 -0.126 0.000 1.071 7 L CA 1.597 56.322 54.840 -0.192 0.000 0.749 7 L CB -0.863 40.951 42.059 -0.409 0.000 0.890 7 L HN -0.073 nan 8.230 nan 0.000 0.431 8 F N 0.033 120.028 119.950 0.076 0.000 2.216 8 F HA -0.068 4.459 4.527 -0.000 0.000 0.300 8 F C 2.499 178.326 175.800 0.045 0.000 1.085 8 F CA 0.949 58.988 58.000 0.065 0.000 1.326 8 F CB -1.454 37.597 39.000 0.086 0.000 1.027 8 F HN 0.220 nan 8.300 nan 0.000 0.497 9 A N -0.295 122.649 122.820 0.207 0.000 1.898 9 A HA -0.206 4.113 4.320 -0.000 0.000 0.216 9 A C 2.147 179.782 177.584 0.086 0.000 1.181 9 A CA 1.495 53.609 52.037 0.127 0.000 0.620 9 A CB -0.747 18.312 19.000 0.098 0.000 0.819 9 A HN 0.423 nan 8.150 nan 0.000 0.442 10 Q N -0.397 119.440 119.800 0.062 0.000 2.119 10 Q HA 0.010 4.350 4.340 -0.000 0.000 0.201 10 Q C 1.953 177.979 176.000 0.043 0.000 0.972 10 Q CA 1.201 57.026 55.803 0.037 0.000 0.847 10 Q CB -0.270 28.475 28.738 0.010 0.000 0.903 10 Q HN 0.654 nan 8.270 nan 0.000 0.433 11 L N 0.419 121.681 121.223 0.065 0.000 2.217 11 L HA -0.119 4.221 4.340 -0.000 0.000 0.211 11 L C 2.066 178.985 176.870 0.082 0.000 1.107 11 L CA 0.710 55.596 54.840 0.076 0.000 0.783 11 L CB -0.292 41.837 42.059 0.117 0.000 0.919 11 L HN 0.277 nan 8.230 nan 0.000 0.442 12 N N 0.158 118.915 118.700 0.095 0.000 2.216 12 N HA -0.181 4.559 4.740 -0.000 0.000 0.183 12 N C 1.414 176.951 175.510 0.045 0.000 1.017 12 N CA 1.150 54.242 53.050 0.070 0.000 0.861 12 N CB 0.076 38.606 38.487 0.073 0.000 0.986 12 N HN 0.153 nan 8.380 nan 0.000 0.428 13 D N -0.341 120.085 120.400 0.043 0.000 2.350 13 D HA -0.036 4.604 4.640 -0.000 0.000 0.216 13 D C 0.963 177.277 176.300 0.024 0.000 0.968 13 D CA 0.625 54.643 54.000 0.029 0.000 0.894 13 D CB 0.080 40.896 40.800 0.027 0.000 0.909 13 D HN 0.407 nan 8.370 nan 0.000 0.520 14 R N 0.019 120.535 120.500 0.027 0.000 2.437 14 R HA 0.165 4.505 4.340 -0.000 0.000 0.257 14 R C -0.117 176.195 176.300 0.021 0.000 0.927 14 R CA -0.475 55.638 56.100 0.021 0.000 1.078 14 R CB 0.701 31.012 30.300 0.020 0.000 1.161 14 R HN -0.205 nan 8.270 nan 0.000 0.529 15 R N 1.972 122.487 120.500 0.025 0.000 3.251 15 R HA -0.194 4.146 4.340 -0.000 0.000 0.249 15 R C -0.851 175.463 176.300 0.023 0.000 0.949 15 R CA 1.110 57.223 56.100 0.021 0.000 0.645 15 R CB -1.944 28.364 30.300 0.013 0.000 1.065 15 R HN 0.644 nan 8.270 nan 0.000 0.452 16 E N -1.612 118.609 120.200 0.035 0.000 2.383 16 E HA 0.694 5.044 4.350 -0.000 0.000 0.275 16 E C 0.153 176.789 176.600 0.059 0.000 0.918 16 E CA -0.809 55.612 56.400 0.036 0.000 0.764 16 E CB 1.781 31.497 29.700 0.028 0.000 1.252 16 E HN 0.135 nan 8.360 nan 0.000 0.449 17 G N 0.358 109.193 108.800 0.058 0.000 2.528 17 G HA2 0.563 4.523 3.960 -0.000 0.000 0.289 17 G HA3 0.563 4.523 3.960 -0.000 0.000 0.289 17 G C -0.726 174.237 174.900 0.105 0.000 1.192 17 G CA -0.430 44.721 45.100 0.085 0.000 0.921 17 G HN 0.634 nan 8.290 nan 0.000 0.512 18 A N -0.538 122.365 122.820 0.138 0.000 2.312 18 A HA 0.677 4.997 4.320 -0.000 0.000 0.326 18 A C -1.357 176.309 177.584 0.136 0.000 1.172 18 A CA -0.555 51.551 52.037 0.115 0.000 0.821 18 A CB 1.081 20.147 19.000 0.110 0.000 1.166 18 A HN 0.818 nan 8.150 nan 0.000 0.493 19 F N 2.982 122.915 119.950 -0.027 0.000 2.427 19 F HA 0.586 5.113 4.527 -0.001 0.000 0.348 19 F C -0.973 174.806 175.800 -0.034 0.000 1.125 19 F CA -0.995 56.984 58.000 -0.036 0.000 0.989 19 F CB 1.683 40.652 39.000 -0.051 0.000 1.165 19 F HN 0.249 nan 8.300 nan 0.000 0.442 20 V N 8.771 128.240 119.914 -0.742 0.000 2.326 20 V HA 0.418 4.538 4.120 -0.000 0.000 0.281 20 V C -2.225 173.458 176.094 -0.686 0.000 1.015 20 V CA -1.565 60.381 62.300 -0.590 0.000 0.823 20 V CB 1.274 32.911 31.823 -0.310 0.000 1.009 20 V HN 0.618 nan 8.190 nan 0.000 0.436 21 P HA 0.394 nan 4.420 nan 0.000 0.281 21 P C -1.156 176.123 177.300 -0.034 0.000 1.249 21 P CA -0.443 62.485 63.100 -0.288 0.000 0.810 21 P CB 1.671 33.288 31.700 -0.138 0.000 1.008 22 F N 3.301 123.219 119.950 -0.054 0.000 2.508 22 F HA 0.578 5.104 4.527 -0.000 0.000 0.325 22 F C -1.145 174.655 175.800 0.000 0.000 1.090 22 F CA -0.632 57.362 58.000 -0.010 0.000 0.945 22 F CB 1.588 40.604 39.000 0.027 0.000 1.156 22 F HN 0.290 nan 8.300 nan 0.000 0.463 23 V N 1.012 120.269 119.914 -1.096 0.000 3.147 23 V HA 0.602 4.722 4.120 -0.000 0.000 0.306 23 V C -0.766 174.741 176.094 -0.979 0.000 1.209 23 V CA -0.830 61.017 62.300 -0.756 0.000 1.023 23 V CB 1.232 32.865 31.823 -0.316 0.000 1.059 23 V HN 0.795 nan 8.190 nan 0.000 0.435 24 T N 3.959 118.230 114.554 -0.472 0.000 2.780 24 T HA 0.553 4.903 4.350 -0.000 0.000 0.294 24 T C 0.088 174.659 174.700 -0.215 0.000 0.949 24 T CA -0.178 61.759 62.100 -0.272 0.000 1.074 24 T CB 0.682 69.512 68.868 -0.063 0.000 0.910 24 T HN 0.630 nan 8.240 nan 0.000 0.501 25 L N 3.017 124.123 121.223 -0.196 0.000 2.499 25 L HA 0.330 4.670 4.340 -0.000 0.000 0.273 25 L C 1.555 178.345 176.870 -0.134 0.000 1.195 25 L CA 0.505 55.250 54.840 -0.158 0.000 0.882 25 L CB 0.146 42.114 42.059 -0.152 0.000 1.133 25 L HN 1.067 nan 8.230 nan 0.000 0.483 26 G N 2.113 110.848 108.800 -0.107 0.000 2.176 26 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.253 26 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.253 26 G C -0.085 174.766 174.900 -0.082 0.000 0.979 26 G CA 0.147 45.194 45.100 -0.089 0.000 0.641 26 G HN 0.693 nan 8.290 nan 0.000 0.530 27 D N 0.582 120.930 120.400 -0.087 0.000 2.274 27 D HA 0.554 5.193 4.640 -0.000 0.000 0.239 27 D C -0.647 175.623 176.300 -0.049 0.000 1.104 27 D CA -2.035 51.926 54.000 -0.065 0.000 0.840 27 D CB 1.613 42.375 40.800 -0.063 0.000 1.100 27 D HN 0.076 nan 8.370 nan 0.000 0.477 28 P HA 0.243 nan 4.420 nan 0.000 0.255 28 P C 0.052 177.339 177.300 -0.023 0.000 1.248 28 P CA -0.069 63.017 63.100 -0.024 0.000 0.807 28 P CB 0.605 32.296 31.700 -0.014 0.000 1.150 29 G N -0.561 108.222 108.800 -0.029 0.000 2.547 29 G HA2 0.309 4.268 3.960 -0.000 0.000 0.291 29 G HA3 0.309 4.268 3.960 -0.000 0.000 0.291 29 G C 0.297 175.180 174.900 -0.028 0.000 1.471 29 G CA -0.598 44.488 45.100 -0.023 0.000 0.798 29 G HN -0.256 nan 8.290 nan 0.000 0.504 30 I N 0.557 121.113 120.570 -0.023 0.000 2.099 30 I HA -0.126 4.044 4.170 -0.000 0.000 0.239 30 I C 2.613 178.719 176.117 -0.019 0.000 1.066 30 I CA 1.535 62.821 61.300 -0.023 0.000 1.324 30 I CB -0.974 37.018 38.000 -0.014 0.000 1.037 30 I HN 0.575 nan 8.210 nan 0.000 0.401 31 E N 0.498 120.691 120.200 -0.012 0.000 2.038 31 E HA -0.290 4.059 4.350 -0.000 0.000 0.195 31 E C 2.107 178.702 176.600 -0.010 0.000 1.000 31 E CA 1.506 57.902 56.400 -0.008 0.000 0.803 31 E CB -0.529 29.168 29.700 -0.004 0.000 0.750 31 E HN 0.470 nan 8.360 nan 0.000 0.448 32 Q N 0.887 120.680 119.800 -0.012 0.000 2.170 32 Q HA -0.088 4.252 4.340 -0.000 0.000 0.203 32 Q C 2.195 178.183 176.000 -0.020 0.000 0.976 32 Q CA 1.677 57.473 55.803 -0.013 0.000 0.858 32 Q CB -0.366 28.364 28.738 -0.013 0.000 0.907 32 Q HN 0.138 nan 8.270 nan 0.000 0.433 33 S N -0.945 114.737 115.700 -0.029 0.000 2.355 33 S HA -0.059 4.411 4.470 -0.000 0.000 0.222 33 S C 1.767 176.344 174.600 -0.038 0.000 1.031 33 S CA 1.048 59.221 58.200 -0.044 0.000 0.993 33 S CB -0.285 62.879 63.200 -0.060 0.000 0.859 33 S HN 0.515 nan 8.310 nan 0.000 0.453 34 L N 0.842 122.050 121.223 -0.025 0.000 2.079 34 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 34 L C 2.593 179.464 176.870 0.001 0.000 1.081 34 L CA 1.384 56.218 54.840 -0.010 0.000 0.752 34 L CB -0.402 41.655 42.059 -0.002 0.000 0.896 34 L HN 0.319 nan 8.230 nan 0.000 0.433 35 K N -0.027 120.372 120.400 -0.001 0.000 2.103 35 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 35 K C 2.070 178.670 176.600 0.001 0.000 1.052 35 K CA 1.018 57.309 56.287 0.006 0.000 0.945 35 K CB -0.063 32.439 32.500 0.004 0.000 0.722 35 K HN 0.236 nan 8.250 nan 0.000 0.443 36 I N 1.312 121.876 120.570 -0.011 0.000 2.179 36 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 36 I C 2.290 178.394 176.117 -0.022 0.000 1.088 36 I CA 1.390 62.681 61.300 -0.014 0.000 1.357 36 I CB -0.289 37.694 38.000 -0.028 0.000 1.051 36 I HN 0.103 nan 8.210 nan 0.000 0.409 37 I N 0.594 121.141 120.570 -0.038 0.000 2.208 37 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 37 I C 2.008 178.085 176.117 -0.066 0.000 1.097 37 I CA 1.400 62.663 61.300 -0.061 0.000 1.363 37 I CB -0.505 37.455 38.000 -0.067 0.000 1.051 37 I HN 0.249 nan 8.210 nan 0.000 0.413 38 D N 0.260 120.651 120.400 -0.016 0.000 2.178 38 D HA -0.121 4.518 4.640 -0.000 0.000 0.202 38 D C 2.212 178.510 176.300 -0.004 0.000 0.974 38 D CA 1.344 55.352 54.000 0.014 0.000 0.841 38 D CB -0.198 40.656 40.800 0.091 0.000 0.953 38 D HN 0.293 nan 8.370 nan 0.000 0.478 39 T N 0.872 115.427 114.554 0.002 0.000 2.812 39 T HA -0.074 4.276 4.350 -0.000 0.000 0.264 39 T C 1.954 176.661 174.700 0.013 0.000 1.042 39 T CA 0.363 62.471 62.100 0.013 0.000 1.140 39 T CB -0.105 68.776 68.868 0.021 0.000 0.870 39 T HN 0.006 nan 8.240 nan 0.000 0.445 40 L N 0.775 122.001 121.223 0.004 0.000 2.042 40 L HA 0.005 4.345 4.340 -0.000 0.000 0.210 40 L C 2.271 179.136 176.870 -0.009 0.000 1.076 40 L CA 1.426 56.280 54.840 0.023 0.000 0.749 40 L CB -0.783 41.278 42.059 0.004 0.000 0.893 40 L HN 0.312 nan 8.230 nan 0.000 0.432 41 I N -0.903 119.618 120.570 -0.081 0.000 2.202 41 I HA -0.260 3.909 4.170 -0.000 0.000 0.242 41 I C 2.096 178.178 176.117 -0.058 0.000 1.091 41 I CA 1.444 62.665 61.300 -0.132 0.000 1.368 41 I CB -0.320 37.471 38.000 -0.350 0.000 1.058 41 I HN 0.242 nan 8.210 nan 0.000 0.410 42 D N 0.916 121.301 120.400 -0.025 0.000 2.219 42 D HA -0.114 4.526 4.640 -0.000 0.000 0.205 42 D C 2.053 178.360 176.300 0.011 0.000 0.970 42 D CA 1.099 55.104 54.000 0.008 0.000 0.851 42 D CB 0.180 40.995 40.800 0.024 0.000 0.943 42 D HN 0.303 nan 8.370 nan 0.000 0.488 43 A N -1.011 121.819 122.820 0.018 0.000 2.067 43 A HA 0.406 4.726 4.320 -0.000 0.000 0.217 43 A C 1.887 179.486 177.584 0.024 0.000 1.156 43 A CA 1.266 53.318 52.037 0.025 0.000 0.683 43 A CB -0.035 18.993 19.000 0.047 0.000 0.808 43 A HN 0.400 nan 8.150 nan 0.000 0.455 44 G N -2.718 106.102 108.800 0.033 0.000 2.559 44 G HA2 0.277 4.237 3.960 -0.000 0.000 0.202 44 G HA3 0.277 4.237 3.960 -0.000 0.000 0.202 44 G C 0.342 175.292 174.900 0.084 0.000 0.992 44 G CA -0.037 45.088 45.100 0.041 0.000 0.764 44 G HN 1.315 nan 8.290 nan 0.000 0.525 45 A N 0.806 123.680 122.820 0.091 0.000 2.566 45 A HA 0.437 4.757 4.320 -0.000 0.000 0.245 45 A C 1.157 178.728 177.584 -0.021 0.000 1.056 45 A CA 1.108 53.180 52.037 0.059 0.000 0.757 45 A CB 0.203 19.189 19.000 -0.023 0.000 0.979 45 A HN 0.225 nan 8.150 nan 0.000 0.508 46 D N 0.989 121.368 120.400 -0.034 0.000 2.289 46 D HA 0.294 4.934 4.640 -0.000 0.000 0.207 46 D C 0.747 176.961 176.300 -0.144 0.000 0.966 46 D CA 1.700 55.652 54.000 -0.080 0.000 0.868 46 D CB 0.330 41.092 40.800 -0.065 0.000 0.943 46 D HN 0.760 nan 8.370 nan 0.000 0.514 47 A N -0.161 122.567 122.820 -0.153 0.000 2.599 47 A HA 0.663 4.983 4.320 -0.000 0.000 0.290 47 A C -1.764 175.740 177.584 -0.135 0.000 1.101 47 A CA -0.620 51.322 52.037 -0.159 0.000 0.674 47 A CB 0.960 19.876 19.000 -0.140 0.000 1.277 47 A HN 0.028 nan 8.150 nan 0.000 0.419 48 L N 0.298 121.468 121.223 -0.089 0.000 2.370 48 L HA 0.671 5.011 4.340 -0.000 0.000 0.266 48 L C -0.306 176.578 176.870 0.023 0.000 1.002 48 L CA -0.428 54.371 54.840 -0.068 0.000 0.818 48 L CB 2.259 44.261 42.059 -0.095 0.000 1.325 48 L HN 0.882 nan 8.230 nan 0.000 0.418 49 E N 3.258 123.483 120.200 0.042 0.000 2.185 49 E HA 0.581 4.931 4.350 -0.000 0.000 0.261 49 E C -1.764 174.838 176.600 0.003 0.000 0.879 49 E CA -0.535 55.969 56.400 0.172 0.000 0.756 49 E CB 1.477 31.396 29.700 0.366 0.000 1.152 49 E HN 0.469 nan 8.360 nan 0.000 0.416 50 L N 3.356 124.563 121.223 -0.027 0.000 2.362 50 L HA 0.616 4.956 4.340 -0.000 0.000 0.275 50 L C 0.442 177.257 176.870 -0.091 0.000 0.998 50 L CA -1.045 53.666 54.840 -0.215 0.000 0.820 50 L CB 2.030 43.991 42.059 -0.163 0.000 1.270 50 L HN 0.586 nan 8.230 nan 0.000 0.415 51 G N 1.911 110.597 108.800 -0.191 0.000 2.367 51 G HA2 0.543 4.503 3.960 -0.000 0.000 0.314 51 G HA3 0.543 4.503 3.960 -0.000 0.000 0.314 51 G C -0.741 174.161 174.900 0.005 0.000 1.130 51 G CA -0.386 44.773 45.100 0.098 0.000 0.864 51 G HN 0.283 nan 8.290 nan 0.000 0.486 52 V N 3.905 123.850 119.914 0.052 0.000 2.370 52 V HA 0.232 4.351 4.120 -0.000 0.000 0.279 52 V C -1.863 174.277 176.094 0.075 0.000 1.029 52 V CA -1.429 60.878 62.300 0.011 0.000 0.870 52 V CB 1.636 33.468 31.823 0.016 0.000 0.984 52 V HN 0.591 nan 8.190 nan 0.000 0.451 53 P HA -0.006 nan 4.420 nan 0.000 0.260 53 P C -0.994 176.401 177.300 0.158 0.000 1.172 53 P CA 0.540 63.505 63.100 -0.225 0.000 0.760 53 P CB 0.003 31.235 31.700 -0.781 0.000 0.773 54 F N 2.342 122.407 119.950 0.193 0.000 2.565 54 F HA 0.304 4.831 4.527 -0.000 0.000 0.313 54 F C 1.417 177.448 175.800 0.386 0.000 1.091 54 F CA -0.747 57.453 58.000 0.332 0.000 0.915 54 F CB 1.506 40.578 39.000 0.119 0.000 1.208 54 F HN 0.287 nan 8.300 nan 0.000 0.453 55 S N 1.136 116.481 115.700 -0.592 0.000 2.383 55 S HA -0.102 4.368 4.470 -0.000 0.000 0.229 55 S C 0.094 174.305 174.600 -0.648 0.000 1.030 55 S CA 1.505 59.282 58.200 -0.704 0.000 1.002 55 S CB -0.281 62.471 63.200 -0.747 0.000 0.829 55 S HN 0.655 nan 8.310 nan 0.000 0.467 56 D N 2.584 122.378 120.400 -1.010 0.000 2.513 56 D HA 0.240 4.880 4.640 -0.000 0.000 0.295 56 D C -2.876 173.216 176.300 -0.347 0.000 1.202 56 D CA -1.148 52.558 54.000 -0.491 0.000 0.849 56 D CB 1.465 42.046 40.800 -0.365 0.000 1.116 56 D HN 0.344 nan 8.370 nan 0.000 0.502 57 P HA 0.042 nan 4.420 nan 0.000 0.249 57 P C 1.080 178.335 177.300 -0.074 0.000 1.737 57 P CA -0.404 62.442 63.100 -0.423 0.000 1.128 57 P CB 0.006 31.694 31.700 -0.019 0.000 1.942 58 L N -0.762 120.437 121.223 -0.041 0.000 2.700 58 L HA 0.237 4.576 4.340 -0.000 0.000 0.240 58 L C 1.502 178.471 176.870 0.165 0.000 1.162 58 L CA 1.105 55.994 54.840 0.081 0.000 0.874 58 L CB -1.226 40.880 42.059 0.078 0.000 1.001 58 L HN 0.139 nan 8.230 nan 0.000 0.447 59 A N -2.052 120.937 122.820 0.282 0.000 2.508 59 A HA 0.309 4.629 4.320 -0.000 0.000 0.257 59 A C 0.215 177.885 177.584 0.143 0.000 1.226 59 A CA -0.324 51.844 52.037 0.219 0.000 0.947 59 A CB -0.026 19.099 19.000 0.208 0.000 1.079 59 A HN 0.365 nan 8.150 nan 0.000 0.531 60 D N -0.101 120.374 120.400 0.125 0.000 2.342 60 D HA 0.470 5.110 4.640 -0.000 0.000 0.243 60 D C 0.427 176.728 176.300 0.002 0.000 1.019 60 D CA 0.016 54.030 54.000 0.024 0.000 0.864 60 D CB 1.992 42.828 40.800 0.060 0.000 1.315 60 D HN 0.184 nan 8.370 nan 0.000 0.468 61 G N 1.107 109.877 108.800 -0.049 0.000 2.553 61 G HA2 0.192 4.152 3.960 -0.000 0.000 0.278 61 G HA3 0.192 4.152 3.960 -0.000 0.000 0.278 61 G C -1.669 173.223 174.900 -0.013 0.000 1.349 61 G CA -0.669 44.413 45.100 -0.031 0.000 1.037 61 G HN 0.219 nan 8.290 nan 0.000 0.508 62 P HA -0.086 nan 4.420 nan 0.000 0.215 62 P C 2.147 179.450 177.300 0.005 0.000 1.157 62 P CA 2.043 65.143 63.100 0.001 0.000 0.868 62 P CB -0.028 31.671 31.700 -0.001 0.000 0.788 63 T N -0.272 114.280 114.554 -0.003 0.000 2.635 63 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 63 T C 1.762 176.478 174.700 0.027 0.000 1.040 63 T CA 1.338 63.441 62.100 0.005 0.000 1.156 63 T CB -0.972 67.892 68.868 -0.007 0.000 0.863 63 T HN 0.081 nan 8.240 nan 0.000 0.430 64 I N 0.703 121.289 120.570 0.028 0.000 2.546 64 I HA -0.135 4.035 4.170 -0.000 0.000 0.255 64 I C 2.737 178.903 176.117 0.083 0.000 1.163 64 I CA 1.001 62.347 61.300 0.077 0.000 1.457 64 I CB -0.398 37.633 38.000 0.052 0.000 1.092 64 I HN 0.340 nan 8.210 nan 0.000 0.434 65 Q N 0.596 120.429 119.800 0.055 0.000 2.096 65 Q HA -0.207 4.132 4.340 -0.000 0.000 0.204 65 Q C 1.908 177.947 176.000 0.064 0.000 0.982 65 Q CA 1.431 57.269 55.803 0.059 0.000 0.850 65 Q CB -0.112 28.645 28.738 0.033 0.000 0.901 65 Q HN 0.507 nan 8.270 nan 0.000 0.422 66 N N 0.015 118.744 118.700 0.049 0.000 2.331 66 N HA -0.066 4.674 4.740 -0.000 0.000 0.180 66 N C 1.570 177.109 175.510 0.047 0.000 1.019 66 N CA 1.024 54.101 53.050 0.045 0.000 0.881 66 N CB -0.078 38.425 38.487 0.028 0.000 0.972 66 N HN 0.208 nan 8.380 nan 0.000 0.435 67 A N 1.797 124.648 122.820 0.052 0.000 1.902 67 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 67 A C 2.058 179.652 177.584 0.016 0.000 1.181 67 A CA 1.178 53.239 52.037 0.040 0.000 0.623 67 A CB -0.407 18.638 19.000 0.075 0.000 0.818 67 A HN 0.261 nan 8.150 nan 0.000 0.443 68 N N -0.312 118.414 118.700 0.043 0.000 2.142 68 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 68 N C 1.670 177.223 175.510 0.072 0.000 1.023 68 N CA 1.478 54.522 53.050 -0.009 0.000 0.852 68 N CB -0.425 38.130 38.487 0.113 0.000 0.998 68 N HN 0.401 nan 8.380 nan 0.000 0.424 69 L N 2.201 123.519 121.223 0.158 0.000 2.012 69 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 69 L C 2.296 179.247 176.870 0.134 0.000 1.073 69 L CA 1.584 56.542 54.840 0.196 0.000 0.748 69 L CB -0.377 41.746 42.059 0.106 0.000 0.891 69 L HN 0.024 nan 8.230 nan 0.000 0.431 70 R N -0.691 119.845 120.500 0.060 0.000 2.081 70 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 70 R C 2.213 178.517 176.300 0.005 0.000 1.131 70 R CA 1.253 57.371 56.100 0.030 0.000 0.960 70 R CB -0.700 29.606 30.300 0.010 0.000 0.856 70 R HN 0.530 nan 8.270 nan 0.000 0.436 71 A N 0.860 123.644 122.820 -0.059 0.000 1.902 71 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 71 A C 1.869 179.380 177.584 -0.121 0.000 1.181 71 A CA 1.220 53.170 52.037 -0.145 0.000 0.623 71 A CB -0.563 18.268 19.000 -0.281 0.000 0.818 71 A HN 0.175 nan 8.150 nan 0.000 0.443 72 F N 0.192 120.147 119.950 0.009 0.000 2.186 72 F HA -0.038 4.489 4.527 -0.000 0.000 0.299 72 F C 2.746 178.546 175.800 0.001 0.000 1.090 72 F CA 0.628 58.631 58.000 0.004 0.000 1.307 72 F CB -0.677 38.319 39.000 -0.008 0.000 1.019 72 F HN 0.251 nan 8.300 nan 0.000 0.489 73 A N -0.308 122.618 122.820 0.177 0.000 2.070 73 A HA 0.024 4.344 4.320 -0.000 0.000 0.220 73 A C 2.244 179.869 177.584 0.068 0.000 1.159 73 A CA 1.502 53.598 52.037 0.099 0.000 0.656 73 A CB -1.037 18.003 19.000 0.067 0.000 0.800 73 A HN 0.263 nan 8.150 nan 0.000 0.453 74 A N -1.939 120.913 122.820 0.054 0.000 2.251 74 A HA 0.430 4.749 4.320 -0.000 0.000 0.209 74 A C 1.725 179.333 177.584 0.039 0.000 1.187 74 A CA 1.098 53.153 52.037 0.030 0.000 0.823 74 A CB -0.764 18.237 19.000 0.002 0.000 0.846 74 A HN 1.826 nan 8.150 nan 0.000 0.486 75 G N -0.960 107.885 108.800 0.074 0.000 2.143 75 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.248 75 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.248 75 G C 0.173 175.117 174.900 0.073 0.000 0.991 75 G CA 0.120 45.272 45.100 0.086 0.000 0.689 75 G HN 0.772 nan 8.290 nan 0.000 0.522 76 V N 1.730 121.663 119.914 0.031 0.000 2.585 76 V HA 0.533 4.652 4.120 -0.000 0.000 0.296 76 V C 1.123 177.231 176.094 0.023 0.000 1.035 76 V CA 0.903 63.194 62.300 -0.015 0.000 1.084 76 V CB 0.944 32.703 31.823 -0.107 0.000 0.953 76 V HN 0.894 nan 8.190 nan 0.000 0.483 77 T N 2.515 117.097 114.554 0.047 0.000 2.916 77 T HA 0.506 4.856 4.350 -0.000 0.000 0.292 77 T C -2.175 172.578 174.700 0.089 0.000 1.064 77 T CA -2.090 60.070 62.100 0.100 0.000 1.011 77 T CB 2.239 71.175 68.868 0.114 0.000 1.152 77 T HN 0.302 nan 8.240 nan 0.000 0.510 78 P HA -0.013 nan 4.420 nan 0.000 0.215 78 P C 1.686 179.124 177.300 0.230 0.000 1.153 78 P CA 1.600 64.802 63.100 0.169 0.000 0.853 78 P CB -0.265 31.590 31.700 0.257 0.000 0.788 79 A N -0.202 122.745 122.820 0.213 0.000 1.908 79 A HA -0.276 4.043 4.320 -0.000 0.000 0.218 79 A C 2.202 179.883 177.584 0.162 0.000 1.181 79 A CA 1.689 53.849 52.037 0.204 0.000 0.627 79 A CB -1.304 17.770 19.000 0.123 0.000 0.818 79 A HN 0.230 nan 8.150 nan 0.000 0.445 80 Q N -1.186 118.673 119.800 0.099 0.000 2.167 80 Q HA -0.144 4.195 4.340 -0.000 0.000 0.202 80 Q C 2.264 178.281 176.000 0.029 0.000 0.970 80 Q CA 1.389 57.227 55.803 0.057 0.000 0.855 80 Q CB -0.434 28.325 28.738 0.034 0.000 0.911 80 Q HN 0.751 nan 8.270 nan 0.000 0.438 81 C N -0.025 119.272 119.300 -0.004 0.000 2.425 81 C HA -0.112 4.348 4.460 -0.000 0.000 0.277 81 C C 2.248 177.149 174.990 -0.148 0.000 1.280 81 C CA 0.445 59.397 59.018 -0.111 0.000 1.744 81 C CB -0.981 26.642 27.740 -0.195 0.000 1.989 81 C HN 0.422 nan 8.230 nan 0.000 0.491 82 F N 1.285 121.225 119.950 -0.017 0.000 2.325 82 F HA -0.058 4.468 4.527 -0.000 0.000 0.299 82 F C 2.337 178.117 175.800 -0.034 0.000 1.090 82 F CA 1.322 59.297 58.000 -0.041 0.000 1.392 82 F CB -0.567 38.397 39.000 -0.061 0.000 1.053 82 F HN 0.372 nan 8.300 nan 0.000 0.521 83 E N -0.417 119.867 120.200 0.140 0.000 2.107 83 E HA -0.195 4.154 4.350 -0.000 0.000 0.191 83 E C 2.223 178.847 176.600 0.040 0.000 0.982 83 E CA 1.185 57.631 56.400 0.077 0.000 0.809 83 E CB -0.221 29.511 29.700 0.055 0.000 0.756 83 E HN 0.410 nan 8.360 nan 0.000 0.459 84 M N 0.564 120.173 119.600 0.015 0.000 2.086 84 M HA -0.163 4.317 4.480 -0.000 0.000 0.261 84 M C 2.327 178.623 176.300 -0.007 0.000 1.067 84 M CA 1.351 56.646 55.300 -0.008 0.000 1.116 84 M CB -0.262 32.316 32.600 -0.037 0.000 1.348 84 M HN 0.115 nan 8.290 nan 0.000 0.407 85 L N -0.206 121.006 121.223 -0.018 0.000 2.042 85 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 85 L C 2.840 179.726 176.870 0.027 0.000 1.076 85 L CA 1.275 56.108 54.840 -0.012 0.000 0.749 85 L CB -0.944 41.093 42.059 -0.037 0.000 0.893 85 L HN 0.316 nan 8.230 nan 0.000 0.432 86 A N 0.169 123.017 122.820 0.048 0.000 1.883 86 A HA -0.179 4.140 4.320 -0.000 0.000 0.217 86 A C 2.254 179.851 177.584 0.021 0.000 1.186 86 A CA 1.545 53.605 52.037 0.039 0.000 0.624 86 A CB -0.727 18.297 19.000 0.041 0.000 0.822 86 A HN 0.361 nan 8.150 nan 0.000 0.444 87 L N -0.636 120.598 121.223 0.017 0.000 2.017 87 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 87 L C 2.511 179.389 176.870 0.013 0.000 1.073 87 L CA 1.347 56.192 54.840 0.007 0.000 0.745 87 L CB -0.589 41.474 42.059 0.006 0.000 0.894 87 L HN 0.376 nan 8.230 nan 0.000 0.432 88 I N -0.361 120.229 120.570 0.035 0.000 2.208 88 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 88 I C 2.812 178.990 176.117 0.102 0.000 1.097 88 I CA 1.074 62.428 61.300 0.090 0.000 1.363 88 I CB -0.290 37.747 38.000 0.060 0.000 1.051 88 I HN 0.227 nan 8.210 nan 0.000 0.413 89 R N 1.544 122.074 120.500 0.050 0.000 2.092 89 R HA -0.148 4.192 4.340 -0.000 0.000 0.231 89 R C 1.936 178.240 176.300 0.006 0.000 1.119 89 R CA 1.558 57.680 56.100 0.037 0.000 0.970 89 R CB -0.444 29.871 30.300 0.024 0.000 0.864 89 R HN 0.380 nan 8.270 nan 0.000 0.440 90 E N -0.157 120.036 120.200 -0.012 0.000 2.204 90 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 90 E C 1.613 178.160 176.600 -0.088 0.000 0.990 90 E CA 1.262 57.640 56.400 -0.037 0.000 0.821 90 E CB 0.071 29.753 29.700 -0.030 0.000 0.750 90 E HN 0.355 nan 8.360 nan 0.000 0.477 91 K N -0.464 119.849 120.400 -0.146 0.000 2.242 91 K HA 0.057 4.377 4.320 -0.000 0.000 0.200 91 K C 0.311 176.569 176.600 -0.570 0.000 1.050 91 K CA 0.548 56.617 56.287 -0.363 0.000 0.981 91 K CB 0.465 32.691 32.500 -0.457 0.000 0.795 91 K HN 0.091 nan 8.250 nan 0.000 0.477 92 H N 0.577 119.632 119.070 -0.025 0.000 2.866 92 H HA 0.130 4.685 4.556 -0.000 0.000 0.287 92 H C -2.127 173.179 175.328 -0.036 0.000 1.106 92 H CA -1.864 54.165 56.048 -0.032 0.000 1.396 92 H CB 1.432 31.171 29.762 -0.038 0.000 1.469 92 H HN 0.016 nan 8.280 nan 0.000 0.500 93 P HA -0.095 nan 4.420 nan 0.000 0.225 93 P C 1.254 178.553 177.300 -0.002 0.000 1.156 93 P CA 0.997 64.102 63.100 0.009 0.000 0.787 93 P CB 0.401 32.097 31.700 -0.007 0.000 0.802 94 T N -4.093 110.459 114.554 -0.003 0.000 2.969 94 T HA 0.173 4.523 4.350 -0.000 0.000 0.250 94 T C 0.961 175.610 174.700 -0.085 0.000 1.021 94 T CA -0.337 61.739 62.100 -0.040 0.000 1.003 94 T CB -0.631 68.216 68.868 -0.035 0.000 1.040 94 T HN -0.020 nan 8.240 nan 0.000 0.492 95 I N 3.885 124.412 120.570 -0.072 0.000 2.668 95 I HA 0.228 4.398 4.170 -0.000 0.000 0.285 95 I C -2.562 173.440 176.117 -0.192 0.000 1.168 95 I CA -2.380 58.841 61.300 -0.132 0.000 1.424 95 I CB 1.048 38.974 38.000 -0.123 0.000 1.377 95 I HN 0.026 nan 8.210 nan 0.000 0.560 96 P HA 0.240 nan 4.420 nan 0.000 0.271 96 P C -1.002 176.133 177.300 -0.275 0.000 1.216 96 P CA 0.217 63.011 63.100 -0.510 0.000 0.771 96 P CB 0.505 31.556 31.700 -1.081 0.000 0.864 97 I N 2.741 123.219 120.570 -0.153 0.000 2.410 97 I HA 0.486 4.656 4.170 -0.000 0.000 0.286 97 I C 0.625 176.815 176.117 0.123 0.000 1.009 97 I CA -0.314 60.979 61.300 -0.013 0.000 1.111 97 I CB 1.985 39.975 38.000 -0.017 0.000 1.262 97 I HN 0.350 nan 8.210 nan 0.000 0.443 98 G N 6.816 115.739 108.800 0.204 0.000 2.448 98 G HA2 0.768 4.728 3.960 -0.000 0.000 0.324 98 G HA3 0.768 4.728 3.960 -0.000 0.000 0.324 98 G C -0.974 174.038 174.900 0.187 0.000 1.203 98 G CA -0.553 44.719 45.100 0.287 0.000 0.954 98 G HN 0.387 nan 8.290 nan 0.000 0.480 99 L N 1.661 122.984 121.223 0.166 0.000 2.331 99 L HA 0.509 4.849 4.340 -0.000 0.000 0.275 99 L C -0.561 176.389 176.870 0.133 0.000 1.022 99 L CA -1.098 53.814 54.840 0.120 0.000 0.812 99 L CB 2.083 44.199 42.059 0.094 0.000 1.257 99 L HN 0.196 nan 8.230 nan 0.000 0.435 100 L N 4.241 125.547 121.223 0.137 0.000 2.294 100 L HA 0.522 4.862 4.340 -0.000 0.000 0.283 100 L C -0.832 176.028 176.870 -0.017 0.000 1.015 100 L CA -0.101 54.786 54.840 0.080 0.000 0.831 100 L CB 1.327 43.521 42.059 0.226 0.000 1.217 100 L HN 0.617 nan 8.230 nan 0.000 0.420 101 M N 4.373 123.879 119.600 -0.156 0.000 2.716 101 M HA 0.410 4.890 4.480 -0.000 0.000 0.307 101 M C -1.211 174.801 176.300 -0.479 0.000 1.223 101 M CA -0.581 54.586 55.300 -0.223 0.000 0.871 101 M CB 1.933 34.401 32.600 -0.220 0.000 1.739 101 M HN 0.334 nan 8.290 nan 0.000 0.475 102 Y N -0.542 119.547 120.300 -0.353 0.000 2.360 102 Y HA 0.487 5.037 4.550 -0.000 0.000 0.337 102 Y C 1.255 176.858 175.900 -0.494 0.000 1.039 102 Y CA -0.074 57.731 58.100 -0.492 0.000 1.109 102 Y CB 1.739 39.645 38.460 -0.923 0.000 1.201 102 Y HN 0.891 nan 8.280 nan 0.000 0.458 103 A N 2.461 125.130 122.820 -0.252 0.000 1.940 103 A HA -0.345 3.975 4.320 -0.000 0.000 0.221 103 A C 1.990 179.543 177.584 -0.051 0.000 1.190 103 A CA 2.632 54.566 52.037 -0.172 0.000 0.647 103 A CB -0.671 18.236 19.000 -0.156 0.000 0.821 103 A HN 0.912 nan 8.150 nan 0.000 0.457 104 N N -0.944 117.699 118.700 -0.095 0.000 2.223 104 N HA -0.088 4.652 4.740 -0.000 0.000 0.185 104 N C 1.313 176.853 175.510 0.050 0.000 1.016 104 N CA 1.002 54.089 53.050 0.062 0.000 0.863 104 N CB -0.251 38.328 38.487 0.154 0.000 0.983 104 N HN 0.288 nan 8.380 nan 0.000 0.429 105 L N -0.363 120.785 121.223 -0.126 0.000 2.217 105 L HA 0.015 4.355 4.340 -0.000 0.000 0.211 105 L C 1.873 178.616 176.870 -0.211 0.000 1.107 105 L CA 0.817 55.614 54.840 -0.072 0.000 0.783 105 L CB -0.446 41.561 42.059 -0.086 0.000 0.919 105 L HN 0.076 nan 8.230 nan 0.000 0.442 106 V N -1.951 117.728 119.914 -0.391 0.000 2.599 106 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 106 V C 2.085 178.131 176.094 -0.081 0.000 1.046 106 V CA 1.027 62.927 62.300 -0.667 0.000 1.065 106 V CB -0.488 31.010 31.823 -0.541 0.000 0.703 106 V HN 0.334 nan 8.190 nan 0.000 0.464 107 F N 1.641 121.561 119.950 -0.049 0.000 2.293 107 F HA -0.017 4.509 4.527 -0.000 0.000 0.297 107 F C 2.129 177.937 175.800 0.013 0.000 1.089 107 F CA 1.290 59.294 58.000 0.006 0.000 1.377 107 F CB -0.355 38.686 39.000 0.069 0.000 1.051 107 F HN 0.197 nan 8.300 nan 0.000 0.511 108 N N 1.174 119.929 118.700 0.091 0.000 2.100 108 N HA -0.342 4.398 4.740 -0.000 0.000 0.199 108 N C 0.631 176.087 175.510 -0.091 0.000 1.017 108 N CA 2.589 55.659 53.050 0.032 0.000 0.890 108 N CB -0.579 37.969 38.487 0.101 0.000 1.080 108 N HN 0.376 nan 8.380 nan 0.000 0.525 109 N N -0.483 118.185 118.700 -0.053 0.000 2.251 109 N HA 0.344 5.083 4.740 -0.000 0.000 0.217 109 N C -0.585 174.857 175.510 -0.114 0.000 1.124 109 N CA 0.498 53.508 53.050 -0.068 0.000 0.843 109 N CB 1.168 39.649 38.487 -0.010 0.000 1.024 109 N HN 0.460 nan 8.380 nan 0.000 0.501 110 G N 0.203 108.880 108.800 -0.205 0.000 3.233 110 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.686 110 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.686 110 G C 0.396 175.246 174.900 -0.083 0.000 1.153 110 G CA -0.827 44.154 45.100 -0.198 0.000 0.853 110 G HN 0.143 nan 8.290 nan 0.000 0.582 111 I N 0.892 121.409 120.570 -0.088 0.000 2.226 111 I HA -0.138 4.032 4.170 -0.000 0.000 0.245 111 I C 2.433 178.661 176.117 0.184 0.000 1.100 111 I CA 1.916 63.241 61.300 0.042 0.000 1.374 111 I CB -0.157 37.779 38.000 -0.107 0.000 1.057 111 I HN 0.712 nan 8.210 nan 0.000 0.413 112 D N 0.912 121.367 120.400 0.091 0.000 2.117 112 D HA -0.166 4.473 4.640 -0.000 0.000 0.197 112 D C 2.196 178.483 176.300 -0.021 0.000 0.987 112 D CA 1.481 55.548 54.000 0.111 0.000 0.829 112 D CB 0.065 40.931 40.800 0.109 0.000 0.961 112 D HN 0.298 nan 8.370 nan 0.000 0.460 113 A N -0.482 122.323 122.820 -0.025 0.000 1.933 113 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 113 A C 2.119 179.622 177.584 -0.136 0.000 1.175 113 A CA 1.175 53.159 52.037 -0.088 0.000 0.628 113 A CB -1.104 17.856 19.000 -0.065 0.000 0.814 113 A HN 0.433 nan 8.150 nan 0.000 0.444 114 F N -0.697 119.145 119.950 -0.180 0.000 2.075 114 F HA -0.175 4.352 4.527 -0.001 0.000 0.297 114 F C 2.104 177.727 175.800 -0.294 0.000 1.113 114 F CA 1.825 59.685 58.000 -0.233 0.000 1.218 114 F CB -0.443 38.422 39.000 -0.225 0.000 0.984 114 F HN 0.293 nan 8.300 nan 0.000 0.472 115 Y N 0.144 120.402 120.300 -0.069 0.000 2.293 115 Y HA -0.083 4.467 4.550 -0.000 0.000 0.291 115 Y C 2.532 178.145 175.900 -0.480 0.000 1.137 115 Y CA 1.079 59.063 58.100 -0.193 0.000 1.202 115 Y CB -1.155 37.285 38.460 -0.032 0.000 0.990 115 Y HN 0.174 nan 8.280 nan 0.000 0.537 116 A N 0.023 122.462 122.820 -0.634 0.000 1.930 116 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 116 A C 2.193 179.607 177.584 -0.283 0.000 1.175 116 A CA 1.776 53.502 52.037 -0.518 0.000 0.627 116 A CB -0.492 18.289 19.000 -0.364 0.000 0.815 116 A HN 0.311 nan 8.150 nan 0.000 0.443 117 R N -0.210 120.038 120.500 -0.420 0.000 2.092 117 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 117 R C 1.936 177.990 176.300 -0.409 0.000 1.119 117 R CA 2.009 57.783 56.100 -0.544 0.000 0.970 117 R CB -1.522 28.181 30.300 -0.996 0.000 0.864 117 R HN 0.519 nan 8.270 nan 0.000 0.440 118 C N 0.361 119.458 119.300 -0.339 0.000 2.432 118 C HA -0.066 4.393 4.460 -0.000 0.000 0.277 118 C C 2.500 177.495 174.990 0.009 0.000 1.249 118 C CA 1.212 60.191 59.018 -0.065 0.000 1.725 118 C CB -0.813 26.878 27.740 -0.083 0.000 2.028 118 C HN 0.666 nan 8.230 nan 0.000 0.477 119 E N 0.834 121.039 120.200 0.009 0.000 2.077 119 E HA -0.282 4.068 4.350 -0.000 0.000 0.193 119 E C 2.326 178.944 176.600 0.029 0.000 0.989 119 E CA 1.550 57.988 56.400 0.063 0.000 0.800 119 E CB -0.254 29.522 29.700 0.127 0.000 0.746 119 E HN 0.841 nan 8.360 nan 0.000 0.452 120 Q N 0.352 120.142 119.800 -0.017 0.000 2.167 120 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 120 Q C 2.109 178.105 176.000 -0.006 0.000 0.970 120 Q CA 1.878 57.668 55.803 -0.021 0.000 0.855 120 Q CB -0.323 28.379 28.738 -0.060 0.000 0.911 120 Q HN 0.355 nan 8.270 nan 0.000 0.438 121 V N -3.255 116.664 119.914 0.009 0.000 3.235 121 V HA 0.397 4.517 4.120 -0.000 0.000 0.259 121 V C 1.341 177.463 176.094 0.047 0.000 1.133 121 V CA 0.719 63.049 62.300 0.049 0.000 1.128 121 V CB -0.072 31.831 31.823 0.135 0.000 0.757 121 V HN 0.535 nan 8.190 nan 0.000 0.469 122 G N -0.201 108.626 108.800 0.045 0.000 2.138 122 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.193 122 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.193 122 G C -0.038 174.890 174.900 0.047 0.000 0.998 122 G CA -0.107 45.017 45.100 0.040 0.000 0.668 122 G HN 0.630 nan 8.290 nan 0.000 0.516 123 V N 0.918 120.872 119.914 0.067 0.000 2.811 123 V HA 0.258 4.378 4.120 -0.000 0.000 0.302 123 V C 1.144 177.306 176.094 0.114 0.000 1.063 123 V CA 0.766 63.114 62.300 0.081 0.000 1.088 123 V CB 1.369 33.247 31.823 0.091 0.000 0.982 123 V HN 0.325 nan 8.190 nan 0.000 0.485 124 D N 1.065 121.551 120.400 0.142 0.000 2.379 124 D HA 0.107 4.747 4.640 -0.000 0.000 0.218 124 D C 0.672 177.190 176.300 0.363 0.000 1.006 124 D CA 0.790 54.921 54.000 0.219 0.000 0.893 124 D CB 0.920 41.782 40.800 0.104 0.000 1.019 124 D HN 0.675 nan 8.370 nan 0.000 0.503 125 S N -0.476 115.440 115.700 0.360 0.000 2.607 125 S HA 0.630 5.099 4.470 -0.000 0.000 0.273 125 S C -1.060 173.677 174.600 0.228 0.000 1.148 125 S CA -0.740 57.628 58.200 0.280 0.000 0.833 125 S CB 2.671 66.007 63.200 0.227 0.000 1.130 125 S HN -0.164 nan 8.310 nan 0.000 0.470 126 V N 1.640 121.662 119.914 0.180 0.000 2.668 126 V HA 0.537 4.656 4.120 -0.000 0.000 0.304 126 V C -1.117 174.995 176.094 0.030 0.000 1.071 126 V CA -0.594 61.812 62.300 0.176 0.000 0.894 126 V CB 1.648 33.678 31.823 0.345 0.000 1.008 126 V HN 0.937 nan 8.190 nan 0.000 0.425 127 L N 5.748 126.955 121.223 -0.027 0.000 2.298 127 L HA 0.684 5.024 4.340 -0.000 0.000 0.284 127 L C -0.943 175.804 176.870 -0.205 0.000 1.013 127 L CA -0.555 54.192 54.840 -0.154 0.000 0.824 127 L CB 1.662 43.657 42.059 -0.107 0.000 1.221 127 L HN 0.493 nan 8.230 nan 0.000 0.418 128 V N 5.947 125.687 119.914 -0.290 0.000 2.334 128 V HA 0.251 4.371 4.120 -0.000 0.000 0.267 128 V C 1.215 177.070 176.094 -0.398 0.000 1.040 128 V CA 0.183 62.261 62.300 -0.371 0.000 0.866 128 V CB 0.797 32.339 31.823 -0.468 0.000 1.019 128 V HN 1.017 nan 8.190 nan 0.000 0.468 129 A N 4.402 126.936 122.820 -0.477 0.000 1.903 129 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 129 A C 1.472 178.888 177.584 -0.279 0.000 1.191 129 A CA 2.154 53.928 52.037 -0.437 0.000 0.638 129 A CB -0.283 18.287 19.000 -0.716 0.000 0.823 129 A HN 0.917 nan 8.150 nan 0.000 0.451 130 D N -0.991 119.256 120.400 -0.254 0.000 2.587 130 D HA 0.289 4.929 4.640 -0.000 0.000 0.233 130 D C -0.479 175.711 176.300 -0.183 0.000 1.213 130 D CA -0.195 53.728 54.000 -0.128 0.000 0.827 130 D CB -0.141 40.662 40.800 0.004 0.000 1.006 130 D HN 0.059 nan 8.370 nan 0.000 0.490 131 V N 2.537 122.297 119.914 -0.257 0.000 2.340 131 V HA 0.295 4.415 4.120 -0.000 0.000 0.277 131 V C -2.074 173.938 176.094 -0.136 0.000 1.017 131 V CA -1.333 60.794 62.300 -0.287 0.000 0.820 131 V CB 1.647 33.091 31.823 -0.631 0.000 1.028 131 V HN 0.135 nan 8.190 nan 0.000 0.436 132 P HA 0.141 nan 4.420 nan 0.000 0.274 132 P C 1.345 178.699 177.300 0.089 0.000 1.246 132 P CA -0.072 63.039 63.100 0.019 0.000 0.795 132 P CB 1.527 33.227 31.700 -0.000 0.000 1.006 133 V N -0.943 119.041 119.914 0.117 0.000 2.453 133 V HA -0.272 3.848 4.120 -0.000 0.000 0.252 133 V C 1.961 178.079 176.094 0.040 0.000 1.068 133 V CA 2.054 64.398 62.300 0.073 0.000 1.070 133 V CB -1.784 29.991 31.823 -0.079 0.000 0.664 133 V HN 0.379 nan 8.190 nan 0.000 0.461 134 E N 0.596 120.814 120.200 0.030 0.000 2.209 134 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 134 E C 2.014 178.630 176.600 0.026 0.000 0.993 134 E CA 1.471 57.883 56.400 0.020 0.000 0.819 134 E CB -0.176 29.532 29.700 0.012 0.000 0.745 134 E HN 0.717 nan 8.360 nan 0.000 0.477 135 E N -0.850 119.375 120.200 0.042 0.000 2.538 135 E HA 0.088 4.438 4.350 -0.000 0.000 0.207 135 E C 1.204 177.893 176.600 0.149 0.000 1.002 135 E CA 0.288 56.730 56.400 0.070 0.000 0.952 135 E CB 0.745 30.469 29.700 0.041 0.000 1.031 135 E HN 0.222 nan 8.360 nan 0.000 0.476 136 S N 0.233 116.017 115.700 0.140 0.000 2.489 136 S HA 0.038 4.508 4.470 -0.000 0.000 0.228 136 S C 2.141 176.880 174.600 0.232 0.000 0.995 136 S CA 0.606 58.952 58.200 0.244 0.000 0.934 136 S CB 0.057 63.486 63.200 0.381 0.000 0.771 136 S HN 0.188 nan 8.310 nan 0.000 0.522 137 A N 3.630 126.494 122.820 0.073 0.000 1.882 137 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 137 A C 0.191 177.788 177.584 0.020 0.000 1.253 137 A CA 2.163 54.192 52.037 -0.013 0.000 0.664 137 A CB -2.125 16.851 19.000 -0.039 0.000 0.838 137 A HN 0.555 nan 8.150 nan 0.000 0.460 138 P HA -0.132 nan 4.420 nan 0.000 0.216 138 P C 1.040 178.240 177.300 -0.167 0.000 1.150 138 P CA 1.302 64.337 63.100 -0.108 0.000 0.837 138 P CB -0.178 31.395 31.700 -0.211 0.000 0.786 139 F N 0.252 120.214 119.950 0.019 0.000 2.098 139 F HA -0.074 4.453 4.527 -0.000 0.000 0.294 139 F C 2.547 178.219 175.800 -0.213 0.000 1.107 139 F CA 1.130 59.129 58.000 -0.002 0.000 1.234 139 F CB -1.000 38.045 39.000 0.075 0.000 1.002 139 F HN -0.166 nan 8.300 nan 0.000 0.472 140 R N 0.562 121.112 120.500 0.084 0.000 2.148 140 R HA -0.116 4.224 4.340 -0.000 0.000 0.227 140 R C 1.738 177.988 176.300 -0.084 0.000 1.103 140 R CA 1.339 57.433 56.100 -0.011 0.000 0.983 140 R CB -0.927 29.461 30.300 0.147 0.000 0.874 140 R HN 0.351 nan 8.270 nan 0.000 0.451 141 Q N 1.119 120.873 119.800 -0.077 0.000 2.046 141 Q HA -0.023 4.317 4.340 -0.000 0.000 0.200 141 Q C 2.369 178.309 176.000 -0.100 0.000 0.975 141 Q CA 1.722 57.480 55.803 -0.074 0.000 0.836 141 Q CB -0.135 28.568 28.738 -0.058 0.000 0.896 141 Q HN 0.514 nan 8.270 nan 0.000 0.428 142 A N 0.967 123.693 122.820 -0.155 0.000 1.930 142 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 142 A C 2.256 179.705 177.584 -0.225 0.000 1.175 142 A CA 1.460 53.434 52.037 -0.105 0.000 0.627 142 A CB -0.749 18.216 19.000 -0.058 0.000 0.815 142 A HN 0.389 nan 8.150 nan 0.000 0.443 143 A N -0.055 122.366 122.820 -0.666 0.000 1.858 143 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 143 A C 2.157 179.692 177.584 -0.081 0.000 1.190 143 A CA 1.544 53.269 52.037 -0.519 0.000 0.617 143 A CB -0.708 18.023 19.000 -0.449 0.000 0.827 143 A HN 0.458 nan 8.150 nan 0.000 0.443 144 L N -0.982 120.197 121.223 -0.073 0.000 2.079 144 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 144 L C 2.817 179.671 176.870 -0.026 0.000 1.081 144 L CA 1.362 56.194 54.840 -0.014 0.000 0.752 144 L CB -0.409 41.645 42.059 -0.009 0.000 0.896 144 L HN 0.356 nan 8.230 nan 0.000 0.433 145 R N -0.914 119.548 120.500 -0.063 0.000 2.152 145 R HA -0.121 4.218 4.340 -0.000 0.000 0.232 145 R C 0.873 176.973 176.300 -0.334 0.000 1.117 145 R CA 0.985 56.971 56.100 -0.190 0.000 0.981 145 R CB -0.197 29.955 30.300 -0.247 0.000 0.870 145 R HN 0.487 nan 8.270 nan 0.000 0.451 146 H N -0.209 118.874 119.070 0.020 0.000 2.486 146 H HA 0.239 4.795 4.556 -0.000 0.000 0.284 146 H C -0.304 175.063 175.328 0.066 0.000 1.103 146 H CA -0.430 55.650 56.048 0.054 0.000 1.089 146 H CB 0.203 30.024 29.762 0.099 0.000 1.603 146 H HN 0.094 nan 8.280 nan 0.000 0.557 147 N N 0.926 119.689 118.700 0.105 0.000 2.735 147 N HA -0.158 4.581 4.740 -0.000 0.000 0.248 147 N C -0.849 174.747 175.510 0.143 0.000 1.083 147 N CA 0.601 53.712 53.050 0.103 0.000 0.703 147 N CB -0.931 37.607 38.487 0.086 0.000 1.005 147 N HN 0.341 nan 8.380 nan 0.000 0.550 148 I N 0.297 120.966 120.570 0.166 0.000 2.412 148 I HA 0.428 4.598 4.170 -0.000 0.000 0.296 148 I C 0.890 177.097 176.117 0.150 0.000 0.987 148 I CA -1.258 60.165 61.300 0.205 0.000 1.180 148 I CB 1.460 39.656 38.000 0.326 0.000 1.340 148 I HN 0.066 nan 8.210 nan 0.000 0.455 149 A N 9.108 132.024 122.820 0.159 0.000 2.354 149 A HA 0.573 4.893 4.320 -0.000 0.000 0.281 149 A C -2.311 175.281 177.584 0.013 0.000 1.174 149 A CA -1.162 50.923 52.037 0.081 0.000 0.828 149 A CB -0.249 18.788 19.000 0.061 0.000 1.099 149 A HN 0.434 nan 8.150 nan 0.000 0.516 150 P HA 0.271 nan 4.420 nan 0.000 0.287 150 P C -0.703 176.388 177.300 -0.348 0.000 1.294 150 P CA -0.115 62.879 63.100 -0.176 0.000 0.776 150 P CB 1.000 32.611 31.700 -0.148 0.000 0.889 151 I N 4.803 125.110 120.570 -0.439 0.000 2.365 151 I HA 0.335 4.504 4.170 -0.000 0.000 0.291 151 I C 0.444 176.219 176.117 -0.569 0.000 1.004 151 I CA -0.517 60.504 61.300 -0.466 0.000 1.311 151 I CB -0.280 37.453 38.000 -0.444 0.000 1.401 151 I HN 0.231 nan 8.210 nan 0.000 0.491 152 F N 5.559 125.447 119.950 -0.102 0.000 2.522 152 F HA 0.525 5.051 4.527 -0.000 0.000 0.324 152 F C 0.464 176.246 175.800 -0.031 0.000 1.077 152 F CA -0.699 57.266 58.000 -0.058 0.000 0.944 152 F CB 1.578 40.569 39.000 -0.016 0.000 1.175 152 F HN 0.179 nan 8.300 nan 0.000 0.468 153 I N 2.595 123.247 120.570 0.135 0.000 2.325 153 I HA 0.164 4.334 4.170 -0.000 0.000 0.291 153 I C -0.555 175.598 176.117 0.059 0.000 1.019 153 I CA -0.401 60.923 61.300 0.040 0.000 1.302 153 I CB 1.010 38.923 38.000 -0.144 0.000 1.401 153 I HN 0.507 nan 8.210 nan 0.000 0.485 154 C N 10.308 129.653 119.300 0.075 0.000 2.203 154 C HA 0.456 4.915 4.460 -0.000 0.000 0.325 154 C C -1.750 173.245 174.990 0.009 0.000 1.156 154 C CA -1.955 57.086 59.018 0.039 0.000 1.597 154 C CB -0.324 27.442 27.740 0.042 0.000 2.148 154 C HN 0.531 nan 8.230 nan 0.000 0.472 155 P HA 0.243 nan 4.420 nan 0.000 0.274 155 P C -2.200 175.104 177.300 0.006 0.000 1.246 155 P CA -0.917 62.162 63.100 -0.035 0.000 0.795 155 P CB 0.668 32.343 31.700 -0.041 0.000 1.006 156 P HA -0.070 nan 4.420 nan 0.000 0.224 156 P C 0.563 177.897 177.300 0.057 0.000 1.157 156 P CA 1.150 64.290 63.100 0.067 0.000 0.799 156 P CB -0.044 31.698 31.700 0.070 0.000 0.809 157 N N 0.104 118.821 118.700 0.028 0.000 2.575 157 N HA 0.242 4.982 4.740 -0.000 0.000 0.275 157 N C 0.160 175.682 175.510 0.019 0.000 1.202 157 N CA -0.342 52.722 53.050 0.023 0.000 0.945 157 N CB -0.016 38.479 38.487 0.013 0.000 1.247 157 N HN -0.013 nan 8.380 nan 0.000 0.510 158 A N 0.553 123.390 122.820 0.028 0.000 2.298 158 A HA 0.616 4.936 4.320 -0.000 0.000 0.302 158 A C -0.125 177.477 177.584 0.030 0.000 1.177 158 A CA -0.481 51.568 52.037 0.020 0.000 0.912 158 A CB 0.775 19.785 19.000 0.017 0.000 1.331 158 A HN 0.552 nan 8.150 nan 0.000 0.504 159 D N -2.122 118.290 120.400 0.020 0.000 2.596 159 D HA 0.183 4.823 4.640 -0.000 0.000 0.262 159 D C 0.025 176.335 176.300 0.017 0.000 1.210 159 D CA -0.182 53.834 54.000 0.027 0.000 0.873 159 D CB 0.676 41.484 40.800 0.014 0.000 1.408 159 D HN 0.364 nan 8.370 nan 0.000 0.441 160 D N 0.104 120.523 120.400 0.031 0.000 2.154 160 D HA -0.254 4.386 4.640 -0.000 0.000 0.190 160 D C 1.159 177.416 176.300 -0.072 0.000 1.003 160 D CA 2.152 56.164 54.000 0.020 0.000 0.849 160 D CB 0.061 40.884 40.800 0.039 0.000 0.942 160 D HN 0.353 nan 8.370 nan 0.000 0.446 161 D N -0.450 119.907 120.400 -0.071 0.000 2.126 161 D HA -0.191 4.449 4.640 -0.000 0.000 0.190 161 D C 2.173 178.390 176.300 -0.138 0.000 1.001 161 D CA 0.971 54.906 54.000 -0.109 0.000 0.841 161 D CB -0.447 40.311 40.800 -0.070 0.000 0.949 161 D HN 0.254 nan 8.370 nan 0.000 0.446 162 L N 0.779 121.945 121.223 -0.095 0.000 2.046 162 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 162 L C 2.210 179.001 176.870 -0.132 0.000 1.077 162 L CA 1.233 56.013 54.840 -0.101 0.000 0.747 162 L CB -0.612 41.415 42.059 -0.054 0.000 0.896 162 L HN -0.064 nan 8.230 nan 0.000 0.432 163 L N -0.383 120.782 121.223 -0.096 0.000 2.042 163 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 163 L C 2.718 179.466 176.870 -0.202 0.000 1.076 163 L CA 1.758 56.557 54.840 -0.070 0.000 0.749 163 L CB -0.926 41.168 42.059 0.058 0.000 0.893 163 L HN 0.251 nan 8.230 nan 0.000 0.432 164 R N -1.135 119.131 120.500 -0.390 0.000 2.092 164 R HA -0.152 4.187 4.340 -0.000 0.000 0.231 164 R C 2.256 178.268 176.300 -0.480 0.000 1.119 164 R CA 1.185 56.938 56.100 -0.577 0.000 0.970 164 R CB -0.308 29.629 30.300 -0.606 0.000 0.864 164 R HN 0.523 nan 8.270 nan 0.000 0.440 165 Q N 0.037 119.566 119.800 -0.452 0.000 2.016 165 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 165 Q C 2.245 177.851 176.000 -0.656 0.000 0.978 165 Q CA 1.550 56.956 55.803 -0.661 0.000 0.833 165 Q CB -0.094 28.415 28.738 -0.383 0.000 0.895 165 Q HN 0.146 nan 8.270 nan 0.000 0.427 166 V N 1.196 120.881 119.914 -0.382 0.000 2.392 166 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 166 V C 2.257 178.244 176.094 -0.179 0.000 1.059 166 V CA 1.862 63.995 62.300 -0.279 0.000 1.051 166 V CB -0.995 30.764 31.823 -0.107 0.000 0.658 166 V HN 0.412 nan 8.190 nan 0.000 0.455 167 A N 0.570 123.287 122.820 -0.172 0.000 1.930 167 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 167 A C 2.491 180.012 177.584 -0.105 0.000 1.175 167 A CA 2.181 54.172 52.037 -0.077 0.000 0.627 167 A CB -0.561 18.435 19.000 -0.006 0.000 0.815 167 A HN 0.687 nan 8.150 nan 0.000 0.443 168 S N -1.944 113.594 115.700 -0.269 0.000 2.458 168 S HA -0.007 4.463 4.470 -0.000 0.000 0.223 168 S C 1.691 176.237 174.600 -0.089 0.000 1.019 168 S CA 0.825 58.880 58.200 -0.242 0.000 0.937 168 S CB -0.538 62.418 63.200 -0.408 0.000 0.788 168 S HN 0.501 nan 8.310 nan 0.000 0.511 169 Y N 2.606 122.830 120.300 -0.128 0.000 2.476 169 Y HA 0.435 4.985 4.550 0.000 0.000 0.283 169 Y C 1.794 177.799 175.900 0.175 0.000 1.109 169 Y CA -0.912 57.138 58.100 -0.083 0.000 1.246 169 Y CB -1.113 37.095 38.460 -0.420 0.000 1.068 169 Y HN 0.352 nan 8.280 nan 0.000 0.552 170 G N 0.601 109.586 108.800 0.310 0.000 2.503 170 G HA2 0.490 4.449 3.960 -0.000 0.000 0.257 170 G HA3 0.490 4.449 3.960 -0.000 0.000 0.257 170 G C -0.583 174.423 174.900 0.176 0.000 1.214 170 G CA -0.212 45.121 45.100 0.389 0.000 0.839 170 G HN 0.058 nan 8.290 nan 0.000 0.559 171 R N -1.200 119.354 120.500 0.091 0.000 2.799 171 R HA 0.663 5.003 4.340 -0.000 0.000 0.270 171 R C 0.915 177.182 176.300 -0.055 0.000 1.010 171 R CA 0.597 56.726 56.100 0.047 0.000 0.916 171 R CB 1.579 31.922 30.300 0.072 0.000 1.228 171 R HN 1.272 nan 8.270 nan 0.000 0.469 172 G N 0.369 109.173 108.800 0.006 0.000 5.229 172 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.250 172 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.250 172 G C -0.789 174.126 174.900 0.026 0.000 1.380 172 G CA 1.140 46.180 45.100 -0.100 0.000 0.933 172 G HN 0.993 nan 8.290 nan 0.000 0.731 173 Y N -1.214 118.986 120.300 -0.167 0.000 2.592 173 Y HA 0.705 5.254 4.550 -0.001 0.000 0.334 173 Y C -0.484 175.393 175.900 -0.038 0.000 1.136 173 Y CA -0.607 57.439 58.100 -0.089 0.000 1.042 173 Y CB 0.673 39.125 38.460 -0.014 0.000 1.325 173 Y HN 0.323 nan 8.280 nan 0.000 0.457 174 T N 3.236 117.868 114.554 0.130 0.000 2.767 174 T HA 0.165 4.515 4.350 -0.000 0.000 0.288 174 T C -1.315 173.538 174.700 0.255 0.000 0.963 174 T CA -0.193 61.972 62.100 0.109 0.000 1.019 174 T CB 0.070 68.979 68.868 0.068 0.000 0.923 174 T HN 0.566 nan 8.240 nan 0.000 0.468 175 Y N 4.476 124.851 120.300 0.125 0.000 2.585 175 Y HA 0.379 4.929 4.550 -0.000 0.000 0.354 175 Y C -0.310 175.631 175.900 0.067 0.000 1.024 175 Y CA -1.453 56.762 58.100 0.192 0.000 1.321 175 Y CB 0.013 38.558 38.460 0.142 0.000 1.151 175 Y HN 0.468 nan 8.280 nan 0.000 0.525 176 L N 7.472 128.778 121.223 0.139 0.000 2.295 176 L HA 0.336 4.675 4.340 -0.000 0.000 0.288 176 L C -0.805 176.130 176.870 0.108 0.000 1.079 176 L CA -0.006 54.885 54.840 0.085 0.000 0.830 176 L CB 0.078 42.126 42.059 -0.019 0.000 1.200 176 L HN 0.577 nan 8.230 nan 0.000 0.438 177 L N 4.148 125.425 121.223 0.091 0.000 2.485 177 L HA 0.171 4.511 4.340 -0.000 0.000 0.275 177 L C 1.032 177.919 176.870 0.030 0.000 1.207 177 L CA 0.046 54.869 54.840 -0.028 0.000 0.855 177 L CB 0.755 42.686 42.059 -0.213 0.000 1.114 177 L HN 0.876 nan 8.230 nan 0.000 0.485 195 H N 1.492 120.736 119.070 0.291 0.000 2.384 195 H HA 0.282 4.838 4.556 -0.001 0.000 0.300 195 H C 2.344 177.702 175.328 0.051 0.000 1.057 195 H CA 1.626 57.761 56.048 0.146 0.000 1.370 195 H CB 0.099 29.962 29.762 0.169 0.000 1.417 195 H HN 0.245 nan 8.280 nan 0.000 0.527 196 L N -0.140 121.118 121.223 0.058 0.000 2.046 196 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 196 L C 2.308 179.095 176.870 -0.139 0.000 1.077 196 L CA 1.194 55.994 54.840 -0.066 0.000 0.747 196 L CB -0.392 41.619 42.059 -0.079 0.000 0.896 196 L HN 0.325 nan 8.230 nan 0.000 0.432 197 I N -0.357 120.101 120.570 -0.188 0.000 2.264 197 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 197 I C 2.699 178.729 176.117 -0.145 0.000 1.111 197 I CA 1.394 62.601 61.300 -0.155 0.000 1.382 197 I CB -0.353 37.557 38.000 -0.148 0.000 1.060 197 I HN 0.395 nan 8.210 nan 0.000 0.418 198 E N 1.337 121.439 120.200 -0.163 0.000 2.047 198 E HA -0.251 4.099 4.350 -0.000 0.000 0.191 198 E C 2.098 178.546 176.600 -0.254 0.000 0.987 198 E CA 1.275 57.559 56.400 -0.193 0.000 0.799 198 E CB 0.174 29.752 29.700 -0.203 0.000 0.752 198 E HN 0.215 nan 8.360 nan 0.000 0.449 199 K N 0.730 120.958 120.400 -0.287 0.000 2.063 199 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 199 K C 2.156 178.604 176.600 -0.253 0.000 1.048 199 K CA 0.947 57.037 56.287 -0.327 0.000 0.928 199 K CB -0.456 31.944 32.500 -0.166 0.000 0.713 199 K HN 0.165 nan 8.250 nan 0.000 0.442 200 L N 0.559 121.724 121.223 -0.097 0.000 2.012 200 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 200 L C 2.165 178.995 176.870 -0.066 0.000 1.073 200 L CA 1.540 56.371 54.840 -0.014 0.000 0.748 200 L CB -0.375 41.665 42.059 -0.032 0.000 0.891 200 L HN 0.177 nan 8.230 nan 0.000 0.431 201 K N -0.278 120.039 120.400 -0.140 0.000 2.097 201 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 201 K C 2.033 178.496 176.600 -0.229 0.000 1.049 201 K CA 1.327 57.511 56.287 -0.171 0.000 0.933 201 K CB -0.133 32.264 32.500 -0.170 0.000 0.717 201 K HN 0.319 nan 8.250 nan 0.000 0.442 202 E N 0.175 120.198 120.200 -0.296 0.000 2.153 202 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 202 E C 0.638 177.097 176.600 -0.234 0.000 0.988 202 E CA 1.080 57.260 56.400 -0.367 0.000 0.811 202 E CB 0.128 29.473 29.700 -0.592 0.000 0.746 202 E HN 0.335 nan 8.360 nan 0.000 0.466 203 Y N -0.412 119.902 120.300 0.025 0.000 2.532 203 Y HA 0.154 4.705 4.550 0.000 0.000 0.283 203 Y C -0.291 175.730 175.900 0.202 0.000 1.181 203 Y CA 0.207 58.366 58.100 0.099 0.000 1.256 203 Y CB -0.371 38.084 38.460 -0.008 0.000 1.112 203 Y HN 0.128 nan 8.280 nan 0.000 0.521 204 H N -1.609 117.487 119.070 0.042 0.000 2.791 204 H HA -0.122 4.434 4.556 -0.001 0.000 0.302 204 H C 0.699 176.037 175.328 0.016 0.000 1.198 204 H CA -0.193 55.865 56.048 0.016 0.000 1.145 204 H CB -1.494 28.281 29.762 0.021 0.000 1.385 204 H HN 0.400 nan 8.280 nan 0.000 0.409 205 A N 0.156 123.032 122.820 0.094 0.000 2.366 205 A HA 0.717 5.037 4.320 -0.000 0.000 0.249 205 A C 1.026 178.618 177.584 0.014 0.000 1.084 205 A CA -0.034 52.035 52.037 0.054 0.000 0.794 205 A CB 0.384 19.408 19.000 0.040 0.000 1.034 205 A HN 0.839 nan 8.150 nan 0.000 0.491 206 A N 1.956 124.787 122.820 0.018 0.000 2.483 206 A HA 0.493 4.813 4.320 -0.000 0.000 0.238 206 A C -2.214 175.323 177.584 -0.079 0.000 1.070 206 A CA -0.892 51.141 52.037 -0.007 0.000 0.770 206 A CB -0.870 18.140 19.000 0.017 0.000 1.008 206 A HN 0.628 nan 8.150 nan 0.000 0.497 207 P HA 0.124 nan 4.420 nan 0.000 0.263 207 P C -0.387 176.769 177.300 -0.240 0.000 1.168 207 P CA 0.913 63.774 63.100 -0.399 0.000 0.759 207 P CB 0.399 31.458 31.700 -1.069 0.000 0.782 208 A N 4.424 127.136 122.820 -0.180 0.000 2.328 208 A HA 0.506 4.826 4.320 -0.000 0.000 0.284 208 A C -0.468 177.060 177.584 -0.093 0.000 1.160 208 A CA -0.369 51.619 52.037 -0.082 0.000 0.818 208 A CB -0.089 18.863 19.000 -0.081 0.000 1.087 208 A HN 0.515 nan 8.150 nan 0.000 0.504 209 L N 2.512 123.700 121.223 -0.060 0.000 2.349 209 L HA 0.374 4.714 4.340 -0.000 0.000 0.278 209 L C 0.193 176.938 176.870 -0.208 0.000 0.996 209 L CA -0.342 54.401 54.840 -0.162 0.000 0.825 209 L CB 1.819 43.661 42.059 -0.362 0.000 1.243 209 L HN 0.869 nan 8.230 nan 0.000 0.412 210 Q N 1.689 121.401 119.800 -0.146 0.000 2.261 210 Q HA 0.576 4.916 4.340 -0.000 0.000 0.252 210 Q C -0.360 175.562 176.000 -0.130 0.000 0.915 210 Q CA -0.248 55.491 55.803 -0.107 0.000 0.915 210 Q CB 1.813 30.539 28.738 -0.020 0.000 1.204 210 Q HN 0.814 nan 8.270 nan 0.000 0.421 211 G N 1.571 110.332 108.800 -0.066 0.000 2.798 211 G HA2 0.664 4.624 3.960 -0.000 0.000 0.286 211 G HA3 0.664 4.624 3.960 -0.000 0.000 0.286 211 G C -1.493 173.701 174.900 0.491 0.000 1.389 211 G CA -0.635 44.549 45.100 0.141 0.000 0.894 211 G HN 0.647 nan 8.290 nan 0.000 0.488 212 F N -0.893 119.158 119.950 0.168 0.000 2.137 212 F HA 0.046 4.572 4.527 -0.000 0.000 0.491 212 F C 1.383 177.242 175.800 0.099 0.000 1.255 212 F CA 1.304 59.382 58.000 0.129 0.000 1.583 212 F CB -0.920 38.162 39.000 0.138 0.000 2.521 212 F HN 2.050 nan 8.300 nan 0.000 0.727 213 G N 2.104 110.991 108.800 0.145 0.000 2.184 213 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.264 213 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.264 213 G C 0.117 175.097 174.900 0.133 0.000 0.975 213 G CA -0.085 45.090 45.100 0.125 0.000 0.642 213 G HN 0.806 nan 8.290 nan 0.000 0.536 214 I N 2.493 123.157 120.570 0.156 0.000 2.406 214 I HA 0.328 4.498 4.170 -0.000 0.000 0.293 214 I C 1.340 177.585 176.117 0.214 0.000 1.101 214 I CA 1.199 62.601 61.300 0.170 0.000 1.334 214 I CB 0.486 38.596 38.000 0.182 0.000 1.421 214 I HN 0.416 nan 8.210 nan 0.000 0.513 215 S N 2.660 118.482 115.700 0.203 0.000 2.817 215 S HA 0.199 4.669 4.470 -0.000 0.000 0.262 215 S C 0.300 175.077 174.600 0.295 0.000 1.051 215 S CA -0.359 58.013 58.200 0.287 0.000 1.185 215 S CB 0.253 63.561 63.200 0.180 0.000 1.152 215 S HN 0.588 nan 8.310 nan 0.000 0.653 216 S N 0.275 116.068 115.700 0.154 0.000 2.569 216 S HA 0.693 5.163 4.470 -0.000 0.000 0.280 216 S C -2.791 171.790 174.600 -0.031 0.000 1.111 216 S CA -1.278 56.964 58.200 0.069 0.000 0.887 216 S CB 1.691 64.930 63.200 0.065 0.000 1.095 216 S HN -0.119 nan 8.310 nan 0.000 0.476 217 P HA -0.177 nan 4.420 nan 0.000 0.216 217 P C 1.471 178.728 177.300 -0.072 0.000 1.150 217 P CA 1.651 64.663 63.100 -0.146 0.000 0.837 217 P CB -0.020 31.587 31.700 -0.156 0.000 0.786 218 E N 0.108 120.287 120.200 -0.035 0.000 2.153 218 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 218 E C 1.859 178.462 176.600 0.004 0.000 0.988 218 E CA 1.051 57.444 56.400 -0.012 0.000 0.811 218 E CB -0.914 28.786 29.700 0.000 0.000 0.746 218 E HN 0.329 nan 8.360 nan 0.000 0.466 219 Q N 0.669 120.479 119.800 0.017 0.000 2.119 219 Q HA -0.085 4.255 4.340 -0.000 0.000 0.201 219 Q C 2.415 178.438 176.000 0.038 0.000 0.972 219 Q CA 1.532 57.360 55.803 0.040 0.000 0.847 219 Q CB 0.124 28.902 28.738 0.066 0.000 0.903 219 Q HN 0.219 nan 8.270 nan 0.000 0.433 220 V N 0.118 120.044 119.914 0.019 0.000 2.358 220 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 220 V C 2.103 178.205 176.094 0.013 0.000 1.047 220 V CA 1.838 64.152 62.300 0.024 0.000 1.035 220 V CB -0.412 31.398 31.823 -0.021 0.000 0.658 220 V HN 0.263 nan 8.190 nan 0.000 0.452 221 S N 0.261 115.958 115.700 -0.006 0.000 2.383 221 S HA -0.116 4.354 4.470 -0.000 0.000 0.227 221 S C 2.237 176.843 174.600 0.009 0.000 1.026 221 S CA 1.311 59.508 58.200 -0.004 0.000 0.981 221 S CB -0.437 62.755 63.200 -0.013 0.000 0.818 221 S HN 0.638 nan 8.310 nan 0.000 0.472 222 A N 1.738 124.568 122.820 0.016 0.000 1.902 222 A HA 0.071 4.390 4.320 -0.000 0.000 0.217 222 A C 2.367 179.970 177.584 0.031 0.000 1.181 222 A CA 1.754 53.807 52.037 0.026 0.000 0.623 222 A CB -1.150 17.871 19.000 0.035 0.000 0.818 222 A HN 0.511 nan 8.150 nan 0.000 0.443 223 A N -0.506 122.333 122.820 0.033 0.000 1.877 223 A HA -0.038 4.281 4.320 -0.000 0.000 0.216 223 A C 2.219 179.811 177.584 0.013 0.000 1.186 223 A CA 1.912 53.965 52.037 0.027 0.000 0.620 223 A CB -1.055 17.962 19.000 0.029 0.000 0.822 223 A HN 0.460 nan 8.150 nan 0.000 0.443 224 V N 0.038 119.961 119.914 0.015 0.000 2.407 224 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 224 V C 2.609 178.705 176.094 0.005 0.000 1.055 224 V CA 2.174 64.479 62.300 0.009 0.000 1.049 224 V CB -0.865 30.967 31.823 0.015 0.000 0.662 224 V HN 0.496 nan 8.190 nan 0.000 0.455 225 R N 0.062 120.567 120.500 0.009 0.000 2.115 225 R HA -0.020 4.320 4.340 -0.000 0.000 0.226 225 R C 2.360 178.667 176.300 0.011 0.000 1.100 225 R CA 1.269 57.374 56.100 0.009 0.000 0.980 225 R CB -0.477 29.830 30.300 0.012 0.000 0.875 225 R HN 0.526 nan 8.270 nan 0.000 0.445 226 A N -0.041 122.790 122.820 0.017 0.000 2.121 226 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 226 A C 1.492 179.074 177.584 -0.003 0.000 1.154 226 A CA 1.472 53.524 52.037 0.025 0.000 0.679 226 A CB -0.138 18.888 19.000 0.043 0.000 0.795 226 A HN 0.502 nan 8.150 nan 0.000 0.458 227 G N -3.027 105.762 108.800 -0.018 0.000 2.205 227 G HA2 0.227 4.187 3.960 -0.000 0.000 0.180 227 G HA3 0.227 4.187 3.960 -0.000 0.000 0.180 227 G C 0.301 175.166 174.900 -0.059 0.000 1.004 227 G CA 0.106 45.183 45.100 -0.039 0.000 0.670 227 G HN 1.433 nan 8.290 nan 0.000 0.496 228 A N 0.307 123.096 122.820 -0.051 0.000 2.351 228 A HA 0.834 5.154 4.320 -0.000 0.000 0.257 228 A C 1.583 179.132 177.584 -0.057 0.000 1.087 228 A CA 0.962 52.959 52.037 -0.066 0.000 0.798 228 A CB 0.854 19.823 19.000 -0.053 0.000 1.033 228 A HN 1.656 nan 8.150 nan 0.000 0.488 229 A N 1.026 123.789 122.820 -0.095 0.000 2.206 229 A HA 0.486 4.806 4.320 -0.000 0.000 0.211 229 A C 1.154 178.772 177.584 0.056 0.000 1.158 229 A CA 1.501 53.493 52.037 -0.074 0.000 0.761 229 A CB -0.608 18.193 19.000 -0.332 0.000 0.801 229 A HN 2.326 nan 8.150 nan 0.000 0.473 230 G N -2.933 105.882 108.800 0.024 0.000 2.323 230 G HA2 0.609 4.569 3.960 -0.000 0.000 0.291 230 G HA3 0.609 4.569 3.960 -0.000 0.000 0.291 230 G C -1.278 173.628 174.900 0.009 0.000 1.278 230 G CA 0.013 45.146 45.100 0.054 0.000 0.860 230 G HN 1.255 nan 8.290 nan 0.000 0.504 231 A N -0.844 121.995 122.820 0.030 0.000 2.515 231 A HA 0.850 5.169 4.320 -0.000 0.000 0.298 231 A C -1.061 176.498 177.584 -0.041 0.000 1.059 231 A CA -0.565 51.482 52.037 0.017 0.000 0.698 231 A CB 1.317 20.381 19.000 0.108 0.000 1.289 231 A HN 0.944 nan 8.150 nan 0.000 0.404 232 I N 1.095 121.614 120.570 -0.086 0.000 2.441 232 I HA 0.564 4.734 4.170 -0.000 0.000 0.295 232 I C 0.160 176.296 176.117 0.033 0.000 0.994 232 I CA -0.446 60.782 61.300 -0.120 0.000 1.144 232 I CB 2.124 40.029 38.000 -0.158 0.000 1.314 232 I HN 0.540 nan 8.210 nan 0.000 0.445 233 S N 3.167 118.890 115.700 0.039 0.000 2.594 233 S HA 0.733 5.203 4.470 -0.000 0.000 0.296 233 S C 0.098 174.824 174.600 0.209 0.000 1.124 233 S CA -0.226 58.099 58.200 0.209 0.000 1.011 233 S CB 1.559 65.044 63.200 0.475 0.000 1.016 233 S HN 0.863 nan 8.310 nan 0.000 0.485 234 G N 2.099 111.009 108.800 0.183 0.000 2.561 234 G HA2 0.106 4.065 3.960 -0.000 0.000 0.197 234 G HA3 0.106 4.065 3.960 -0.000 0.000 0.197 234 G C 1.263 176.265 174.900 0.170 0.000 1.250 234 G CA 0.468 45.718 45.100 0.250 0.000 0.703 234 G HN 0.641 nan 8.290 nan 0.000 0.625 235 S N 1.583 117.314 115.700 0.052 0.000 2.380 235 S HA -0.175 4.295 4.470 -0.000 0.000 0.229 235 S C 2.699 177.298 174.600 -0.003 0.000 1.043 235 S CA 1.783 59.991 58.200 0.014 0.000 1.038 235 S CB -0.458 62.718 63.200 -0.040 0.000 0.872 235 S HN 0.640 nan 8.310 nan 0.000 0.456 236 A N 1.420 124.239 122.820 -0.001 0.000 1.940 236 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 236 A C 2.000 179.419 177.584 -0.274 0.000 1.176 236 A CA 1.229 53.188 52.037 -0.130 0.000 0.631 236 A CB -0.545 18.433 19.000 -0.037 0.000 0.814 236 A HN 0.436 nan 8.150 nan 0.000 0.446 237 I N -0.277 120.246 120.570 -0.078 0.000 2.233 237 I HA -0.137 4.033 4.170 -0.000 0.000 0.243 237 I C 2.470 178.564 176.117 -0.038 0.000 1.093 237 I CA 1.093 62.369 61.300 -0.041 0.000 1.380 237 I CB -1.361 36.719 38.000 0.133 0.000 1.067 237 I HN 0.139 nan 8.210 nan 0.000 0.413 238 V N 1.152 121.077 119.914 0.017 0.000 2.490 238 V HA -0.240 3.880 4.120 -0.000 0.000 0.250 238 V C 2.487 178.569 176.094 -0.021 0.000 1.061 238 V CA 1.502 63.814 62.300 0.020 0.000 1.064 238 V CB -0.794 31.075 31.823 0.076 0.000 0.670 238 V HN 0.393 nan 8.190 nan 0.000 0.461 239 K N -0.219 120.150 120.400 -0.051 0.000 2.147 239 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 239 K C 2.031 178.585 176.600 -0.077 0.000 1.049 239 K CA 1.416 57.664 56.287 -0.064 0.000 0.936 239 K CB -0.249 32.201 32.500 -0.083 0.000 0.722 239 K HN 0.428 nan 8.250 nan 0.000 0.446 240 I N 0.863 121.366 120.570 -0.113 0.000 2.315 240 I HA -0.268 3.901 4.170 -0.000 0.000 0.248 240 I C 2.155 178.242 176.117 -0.051 0.000 1.117 240 I CA 1.111 62.351 61.300 -0.099 0.000 1.404 240 I CB -0.212 37.709 38.000 -0.131 0.000 1.071 240 I HN 0.123 nan 8.210 nan 0.000 0.419 241 I N 1.078 121.624 120.570 -0.040 0.000 2.202 241 I HA -0.284 3.885 4.170 -0.000 0.000 0.242 241 I C 2.667 178.772 176.117 -0.019 0.000 1.091 241 I CA 1.704 62.990 61.300 -0.024 0.000 1.368 241 I CB -0.487 37.501 38.000 -0.019 0.000 1.058 241 I HN 0.337 nan 8.210 nan 0.000 0.410 242 E N 2.488 122.677 120.200 -0.018 0.000 2.204 242 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 242 E C 1.798 178.390 176.600 -0.014 0.000 0.989 242 E CA 1.100 57.492 56.400 -0.012 0.000 0.824 242 E CB -0.359 29.336 29.700 -0.009 0.000 0.756 242 E HN 0.594 nan 8.360 nan 0.000 0.477 243 K N 0.015 120.402 120.400 -0.021 0.000 2.444 243 K HA 0.106 4.425 4.320 -0.000 0.000 0.193 243 K C 0.600 177.191 176.600 -0.015 0.000 1.024 243 K CA 0.221 56.497 56.287 -0.019 0.000 1.077 243 K CB 0.193 32.677 32.500 -0.026 0.000 0.833 243 K HN -0.026 nan 8.250 nan 0.000 0.517 244 N N 0.940 119.632 118.700 -0.014 0.000 2.387 244 N HA 0.034 4.774 4.740 -0.000 0.000 0.259 244 N C 0.589 176.095 175.510 -0.007 0.000 1.369 244 N CA -0.039 53.005 53.050 -0.009 0.000 0.867 244 N CB 0.750 39.232 38.487 -0.009 0.000 1.341 244 N HN 0.066 nan 8.380 nan 0.000 0.495 245 L N 1.700 122.919 121.223 -0.007 0.000 2.043 245 L HA -0.095 4.244 4.340 -0.000 0.000 0.212 245 L C 1.986 178.855 176.870 -0.003 0.000 1.075 245 L CA 1.903 56.740 54.840 -0.005 0.000 0.752 245 L CB -0.293 41.764 42.059 -0.003 0.000 0.891 245 L HN 0.189 nan 8.230 nan 0.000 0.432 246 A N -1.877 120.942 122.820 -0.002 0.000 2.238 246 A HA 0.134 4.454 4.320 -0.000 0.000 0.208 246 A C 1.093 178.676 177.584 -0.001 0.000 1.177 246 A CA 0.673 52.709 52.037 -0.001 0.000 0.804 246 A CB -0.609 18.390 19.000 -0.001 0.000 0.823 246 A HN 0.513 nan 8.150 nan 0.000 0.482 247 S N -1.416 114.283 115.700 -0.001 0.000 2.158 247 S HA 0.462 4.931 4.470 -0.000 0.000 0.160 247 S C -2.230 172.370 174.600 0.000 0.000 1.693 247 S CA -1.101 57.099 58.200 -0.000 0.000 1.251 247 S CB 1.203 64.403 63.200 0.000 0.000 1.153 247 S HN 0.013 nan 8.310 nan 0.000 0.439 248 P HA -0.216 nan 4.420 nan 0.000 0.216 248 P C 1.545 178.846 177.300 0.002 0.000 1.157 248 P CA 1.290 64.391 63.100 0.000 0.000 0.880 248 P CB 0.189 31.889 31.700 0.000 0.000 0.791 249 K N -0.084 120.318 120.400 0.004 0.000 2.002 249 K HA -0.240 4.080 4.320 -0.000 0.000 0.209 249 K C 2.344 178.949 176.600 0.007 0.000 1.048 249 K CA 1.639 57.929 56.287 0.006 0.000 0.930 249 K CB -0.483 32.020 32.500 0.005 0.000 0.714 249 K HN 0.026 nan 8.250 nan 0.000 0.438 250 Q N 0.471 120.275 119.800 0.006 0.000 2.135 250 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 250 Q C 2.171 178.176 176.000 0.008 0.000 0.981 250 Q CA 1.760 57.568 55.803 0.007 0.000 0.856 250 Q CB -0.086 28.654 28.738 0.004 0.000 0.902 250 Q HN 0.445 nan 8.270 nan 0.000 0.425 251 M N 0.124 119.727 119.600 0.004 0.000 2.065 251 M HA -0.228 4.252 4.480 -0.000 0.000 0.259 251 M C 1.914 178.220 176.300 0.011 0.000 1.069 251 M CA 1.572 56.874 55.300 0.003 0.000 1.110 251 M CB -0.096 32.503 32.600 -0.001 0.000 1.328 251 M HN 0.337 nan 8.290 nan 0.000 0.405 252 L N -0.031 121.199 121.223 0.013 0.000 2.017 252 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 252 L C 2.810 179.696 176.870 0.028 0.000 1.073 252 L CA 1.271 56.123 54.840 0.020 0.000 0.745 252 L CB -1.256 40.812 42.059 0.016 0.000 0.894 252 L HN 0.418 nan 8.230 nan 0.000 0.432 253 A N 0.049 122.883 122.820 0.023 0.000 1.873 253 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 253 A C 2.208 179.815 177.584 0.037 0.000 1.193 253 A CA 1.977 54.030 52.037 0.026 0.000 0.629 253 A CB -0.574 18.438 19.000 0.019 0.000 0.826 253 A HN 0.464 nan 8.150 nan 0.000 0.447 254 E N -0.402 119.820 120.200 0.035 0.000 2.077 254 E HA -0.160 4.189 4.350 -0.000 0.000 0.193 254 E C 2.053 178.705 176.600 0.087 0.000 0.989 254 E CA 1.140 57.569 56.400 0.049 0.000 0.800 254 E CB -0.312 29.401 29.700 0.022 0.000 0.746 254 E HN 0.650 nan 8.360 nan 0.000 0.452 255 L N 0.434 121.702 121.223 0.075 0.000 2.012 255 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 255 L C 2.803 179.760 176.870 0.145 0.000 1.073 255 L CA 1.247 56.158 54.840 0.118 0.000 0.748 255 L CB -0.408 41.697 42.059 0.078 0.000 0.891 255 L HN 0.082 nan 8.230 nan 0.000 0.431 256 R N -0.269 120.284 120.500 0.090 0.000 2.083 256 R HA -0.159 4.180 4.340 -0.000 0.000 0.237 256 R C 2.459 178.796 176.300 0.061 0.000 1.137 256 R CA 1.864 58.004 56.100 0.067 0.000 0.951 256 R CB -0.094 30.230 30.300 0.041 0.000 0.851 256 R HN 0.235 nan 8.270 nan 0.000 0.434 257 S N 0.136 115.879 115.700 0.071 0.000 2.382 257 S HA -0.148 4.322 4.470 -0.000 0.000 0.228 257 S C 1.415 176.055 174.600 0.067 0.000 1.027 257 S CA 1.257 59.490 58.200 0.056 0.000 0.991 257 S CB -0.360 62.878 63.200 0.063 0.000 0.823 257 S HN 0.346 nan 8.310 nan 0.000 0.469 258 F N 2.408 122.346 119.950 -0.019 0.000 2.084 258 F HA -0.085 4.442 4.527 -0.000 0.000 0.296 258 F C 2.189 177.939 175.800 -0.084 0.000 1.111 258 F CA 0.987 58.967 58.000 -0.034 0.000 1.224 258 F CB -0.645 38.359 39.000 0.007 0.000 0.991 258 F HN -0.051 nan 8.300 nan 0.000 0.471 259 V N 0.471 120.384 119.914 -0.003 0.000 2.343 259 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 259 V C 2.659 178.603 176.094 -0.250 0.000 1.051 259 V CA 2.035 64.277 62.300 -0.095 0.000 1.036 259 V CB -1.336 30.591 31.823 0.174 0.000 0.654 259 V HN 0.575 nan 8.190 nan 0.000 0.451 260 S N 1.220 116.837 115.700 -0.138 0.000 2.368 260 S HA -0.189 4.281 4.470 -0.000 0.000 0.225 260 S C 2.106 176.576 174.600 -0.217 0.000 1.030 260 S CA 1.450 59.570 58.200 -0.132 0.000 0.999 260 S CB -0.620 62.539 63.200 -0.068 0.000 0.844 260 S HN 0.590 nan 8.310 nan 0.000 0.459 261 A N 2.396 125.052 122.820 -0.274 0.000 1.873 261 A HA 0.077 4.397 4.320 -0.000 0.000 0.215 261 A C 2.409 179.729 177.584 -0.440 0.000 1.186 261 A CA 1.756 53.612 52.037 -0.302 0.000 0.616 261 A CB -0.675 18.157 19.000 -0.280 0.000 0.823 261 A HN 0.491 nan 8.150 nan 0.000 0.442 262 M N -0.636 118.515 119.600 -0.749 0.000 2.159 262 M HA -0.077 4.402 4.480 -0.000 0.000 0.263 262 M C 2.033 177.858 176.300 -0.792 0.000 1.063 262 M CA 1.368 56.075 55.300 -0.989 0.000 1.110 262 M CB -1.004 30.474 32.600 -1.870 0.000 1.374 262 M HN 0.263 nan 8.290 nan 0.000 0.411 263 K N 0.735 120.751 120.400 -0.639 0.000 2.057 263 K HA 0.026 4.346 4.320 -0.000 0.000 0.206 263 K C 1.958 178.458 176.600 -0.166 0.000 1.050 263 K CA 1.545 57.672 56.287 -0.267 0.000 0.935 263 K CB -0.544 31.888 32.500 -0.112 0.000 0.715 263 K HN 0.267 nan 8.250 nan 0.000 0.439 264 A N 0.937 123.650 122.820 -0.177 0.000 1.948 264 A HA -0.150 4.169 4.320 -0.000 0.000 0.220 264 A C 2.312 179.833 177.584 -0.104 0.000 1.177 264 A CA 2.296 54.263 52.037 -0.117 0.000 0.636 264 A CB -0.685 18.247 19.000 -0.114 0.000 0.815 264 A HN 0.371 nan 8.150 nan 0.000 0.449 265 A N 0.153 122.887 122.820 -0.143 0.000 2.067 265 A HA -0.014 4.306 4.320 -0.000 0.000 0.219 265 A C 2.305 179.850 177.584 -0.065 0.000 1.158 265 A CA 1.906 53.879 52.037 -0.107 0.000 0.661 265 A CB -0.767 18.151 19.000 -0.137 0.000 0.801 265 A HN 1.031 nan 8.150 nan 0.000 0.452 266 S N -0.903 114.763 115.700 -0.057 0.000 2.561 266 S HA 0.030 4.499 4.470 -0.000 0.000 0.225 266 S C 1.690 176.290 174.600 -0.000 0.000 0.977 266 S CA 0.500 58.696 58.200 -0.006 0.000 0.926 266 S CB -0.181 63.040 63.200 0.035 0.000 0.769 266 S HN 0.646 nan 8.310 nan 0.000 0.533 267 R N 0.935 121.426 120.500 -0.016 0.000 2.146 267 R HA 0.589 4.929 4.340 -0.000 0.000 0.206 267 R C 0.756 177.050 176.300 -0.010 0.000 1.049 267 R CA 0.852 56.946 56.100 -0.009 0.000 1.029 267 R CB 0.162 30.453 30.300 -0.016 0.000 0.949 267 R HN 0.483 nan 8.270 nan 0.000 0.471 268 A N 0.000 122.809 122.820 -0.018 0.000 2.254 268 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 268 A CA 0.000 nan 52.037 nan 0.000 0.836 268 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486