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 2yzr_1_A DATA FIRST_RESID 5 DATA SEQUENCE TDLLKKGFAK MVKHGVVMDV TNVEQAQIAE EAGAVAVMAL ERVPADIRXX DATA SEQUENCE GGVARMSDPA LIEEIMDAVS IPVMAKCRIG HTTEALVLEA IGVDMIDESE DATA SEQUENCE VLTQADPFFH IYKKKFNVPF VCGARNLGEA VRRIWEGAAM IRTKGEAGTG DATA SEQUENCE NIVEAVRHMR LMNEAIAQLQ RMTDEEVYGV AKFYANRYAE LAKTVREGMG DATA SEQUENCE LPATVLENEP IYEGFTLAEI IDGLYEVLLE VKKLGRLPVV NFAAGGVATP DATA SEQUENCE ADAALMMQLG SDGVFVGSGI FKSENPLERA RAIVEATYNY DKPDIVAEVS DATA SEQUENCE KNLGEAMKG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.716 174.700 0.026 0.000 1.109 5 T CA 0.000 62.116 62.100 0.027 0.000 1.349 5 T CB 0.000 68.888 68.868 0.033 0.000 0.612 6 D N -0.033 120.383 120.400 0.027 0.000 4.271 6 D HA -0.169 4.471 4.640 -0.000 0.000 0.214 6 D C 1.295 177.611 176.300 0.028 0.000 1.148 6 D CA 2.437 56.450 54.000 0.022 0.000 2.322 6 D CB -1.327 39.484 40.800 0.019 0.000 1.183 6 D HN 0.526 nan 8.370 nan 0.000 0.405 7 L N 0.461 121.701 121.223 0.029 0.000 2.307 7 L HA 0.167 4.507 4.340 -0.000 0.000 0.211 7 L C 2.577 179.472 176.870 0.041 0.000 1.099 7 L CA 0.233 55.092 54.840 0.031 0.000 0.816 7 L CB -0.152 41.923 42.059 0.027 0.000 0.952 7 L HN 0.204 nan 8.230 nan 0.000 0.455 8 L N -0.356 120.893 121.223 0.043 0.000 2.156 8 L HA -0.142 4.197 4.340 -0.000 0.000 0.208 8 L C 2.466 179.384 176.870 0.081 0.000 1.095 8 L CA 1.071 55.945 54.840 0.056 0.000 0.770 8 L CB -0.399 41.684 42.059 0.041 0.000 0.914 8 L HN 0.205 nan 8.230 nan 0.000 0.439 9 K N 0.613 121.056 120.400 0.072 0.000 2.002 9 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 9 K C 2.065 178.734 176.600 0.115 0.000 1.048 9 K CA 1.364 57.706 56.287 0.093 0.000 0.930 9 K CB -0.087 32.457 32.500 0.073 0.000 0.714 9 K HN 0.213 nan 8.250 nan 0.000 0.438 10 K N 0.111 120.555 120.400 0.074 0.000 2.288 10 K HA -0.042 4.278 4.320 -0.000 0.000 0.201 10 K C 2.137 178.765 176.600 0.047 0.000 1.048 10 K CA 0.821 57.140 56.287 0.053 0.000 0.956 10 K CB 0.010 32.530 32.500 0.034 0.000 0.746 10 K HN 0.271 nan 8.250 nan 0.000 0.461 11 G N 1.078 109.918 108.800 0.068 0.000 2.402 11 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 11 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 11 G C 1.286 176.228 174.900 0.069 0.000 1.162 11 G CA 0.340 45.475 45.100 0.059 0.000 0.777 11 G HN 0.271 nan 8.290 nan 0.000 0.539 12 F N 2.465 122.407 119.950 -0.014 0.000 2.146 12 F HA 0.152 4.678 4.527 -0.000 0.000 0.298 12 F C 2.713 178.490 175.800 -0.038 0.000 1.096 12 F CA 1.177 59.163 58.000 -0.023 0.000 1.275 12 F CB -0.293 38.691 39.000 -0.027 0.000 1.008 12 F HN 0.216 nan 8.300 nan 0.000 0.480 13 A N 1.237 123.974 122.820 -0.139 0.000 1.933 13 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 13 A C 2.191 179.627 177.584 -0.247 0.000 1.175 13 A CA 1.929 53.821 52.037 -0.242 0.000 0.628 13 A CB -0.918 18.045 19.000 -0.061 0.000 0.814 13 A HN 0.613 nan 8.150 nan 0.000 0.444 14 K N -0.878 119.430 120.400 -0.153 0.000 2.362 14 K HA 0.055 4.375 4.320 -0.000 0.000 0.200 14 K C 1.515 178.018 176.600 -0.160 0.000 1.046 14 K CA 1.483 57.695 56.287 -0.126 0.000 0.952 14 K CB -0.250 32.209 32.500 -0.069 0.000 0.753 14 K HN 0.447 nan 8.250 nan 0.000 0.466 15 M N 1.333 120.800 119.600 -0.222 0.000 2.556 15 M HA 0.004 4.484 4.480 -0.000 0.000 0.245 15 M C 1.593 177.763 176.300 -0.217 0.000 1.128 15 M CA 0.452 55.636 55.300 -0.194 0.000 1.069 15 M CB 0.711 33.206 32.600 -0.175 0.000 1.469 15 M HN 0.197 nan 8.290 nan 0.000 0.494 16 V N -1.650 118.083 119.914 -0.301 0.000 3.565 16 V HA 0.088 4.208 4.120 -0.000 0.000 0.260 16 V C 0.853 176.992 176.094 0.075 0.000 1.231 16 V CA -0.281 61.895 62.300 -0.207 0.000 1.100 16 V CB -0.938 30.633 31.823 -0.420 0.000 0.807 16 V HN 0.383 nan 8.190 nan 0.000 0.454 17 K N 0.083 120.508 120.400 0.041 0.000 2.469 17 K HA 0.097 4.417 4.320 -0.000 0.000 0.274 17 K C 0.466 177.085 176.600 0.031 0.000 0.983 17 K CA 0.928 57.304 56.287 0.148 0.000 0.974 17 K CB -0.371 32.047 32.500 -0.137 0.000 0.913 17 K HN 0.605 nan 8.250 nan 0.000 0.493 18 H N -0.992 118.102 119.070 0.040 0.000 3.863 18 H HA -0.169 4.387 4.556 -0.000 0.000 0.160 18 H C 0.666 175.959 175.328 -0.058 0.000 0.870 18 H CA 0.323 56.379 56.048 0.012 0.000 1.247 18 H CB -1.276 28.583 29.762 0.163 0.000 0.921 18 H HN 0.885 nan 8.280 nan 0.000 0.421 19 G N 0.244 109.069 108.800 0.041 0.000 2.642 19 G HA2 0.586 4.546 3.960 -0.000 0.000 0.291 19 G HA3 0.586 4.546 3.960 -0.000 0.000 0.291 19 G C -0.574 174.212 174.900 -0.190 0.000 1.345 19 G CA -0.058 44.974 45.100 -0.113 0.000 1.043 19 G HN 0.088 nan 8.290 nan 0.000 0.528 20 V N -0.104 119.702 119.914 -0.180 0.000 2.448 20 V HA 0.435 4.555 4.120 -0.000 0.000 0.295 20 V C -0.335 175.691 176.094 -0.114 0.000 1.025 20 V CA -0.627 61.578 62.300 -0.158 0.000 0.859 20 V CB 1.576 33.293 31.823 -0.177 0.000 0.988 20 V HN 0.445 nan 8.190 nan 0.000 0.431 21 V N 6.356 126.162 119.914 -0.181 0.000 2.394 21 V HA 0.507 4.627 4.120 -0.000 0.000 0.282 21 V C 0.030 176.081 176.094 -0.072 0.000 1.031 21 V CA -0.289 61.874 62.300 -0.229 0.000 0.881 21 V CB 1.474 32.887 31.823 -0.683 0.000 0.982 21 V HN 0.823 nan 8.190 nan 0.000 0.451 22 M N 3.357 122.970 119.600 0.022 0.000 2.436 22 M HA 0.498 4.978 4.480 -0.000 0.000 0.331 22 M C -1.043 175.360 176.300 0.171 0.000 1.135 22 M CA -0.769 54.597 55.300 0.110 0.000 0.987 22 M CB 1.801 34.473 32.600 0.120 0.000 1.687 22 M HN 0.443 nan 8.290 nan 0.000 0.445 23 D N 2.419 122.948 120.400 0.215 0.000 2.308 23 D HA 0.443 5.083 4.640 -0.000 0.000 0.251 23 D C -0.692 175.725 176.300 0.194 0.000 1.127 23 D CA 0.004 54.116 54.000 0.187 0.000 0.876 23 D CB 1.231 42.135 40.800 0.172 0.000 1.176 23 D HN 0.397 nan 8.370 nan 0.000 0.446 24 V N -0.537 119.411 119.914 0.056 0.000 2.876 24 V HA 0.693 4.813 4.120 -0.000 0.000 0.312 24 V C 0.668 176.683 176.094 -0.132 0.000 1.085 24 V CA -0.778 61.453 62.300 -0.116 0.000 0.945 24 V CB 1.730 33.505 31.823 -0.080 0.000 1.017 24 V HN 0.597 nan 8.190 nan 0.000 0.428 25 T N -1.095 113.324 114.554 -0.225 0.000 3.010 25 T HA 0.356 4.706 4.350 -0.000 0.000 0.257 25 T C 0.349 174.971 174.700 -0.130 0.000 1.020 25 T CA 0.596 62.608 62.100 -0.145 0.000 0.938 25 T CB -0.648 68.137 68.868 -0.137 0.000 1.049 25 T HN 1.211 nan 8.240 nan 0.000 0.522 26 N N -1.126 117.478 118.700 -0.159 0.000 3.106 26 N HA 0.368 5.107 4.740 -0.000 0.000 0.253 26 N C 0.411 175.863 175.510 -0.096 0.000 1.506 26 N CA -0.667 52.317 53.050 -0.111 0.000 0.876 26 N CB 0.895 39.318 38.487 -0.106 0.000 1.452 26 N HN -0.203 nan 8.380 nan 0.000 0.542 27 V N -0.214 119.663 119.914 -0.061 0.000 2.343 27 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 27 V C 2.304 178.378 176.094 -0.034 0.000 1.051 27 V CA 2.323 64.600 62.300 -0.038 0.000 1.036 27 V CB -0.901 30.907 31.823 -0.024 0.000 0.654 27 V HN 0.836 nan 8.190 nan 0.000 0.451 28 E N -0.120 120.053 120.200 -0.044 0.000 2.051 28 E HA -0.270 4.080 4.350 -0.000 0.000 0.192 28 E C 2.317 178.905 176.600 -0.020 0.000 0.991 28 E CA 1.585 57.970 56.400 -0.024 0.000 0.799 28 E CB -0.074 29.611 29.700 -0.025 0.000 0.748 28 E HN 0.700 nan 8.360 nan 0.000 0.449 29 Q N -0.033 119.691 119.800 -0.128 0.000 2.050 29 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 29 Q C 2.281 178.291 176.000 0.017 0.000 0.980 29 Q CA 1.243 56.919 55.803 -0.212 0.000 0.840 29 Q CB -0.210 27.997 28.738 -0.886 0.000 0.898 29 Q HN 0.315 nan 8.270 nan 0.000 0.424 30 A N 1.374 124.176 122.820 -0.030 0.000 1.883 30 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 30 A C 2.033 179.653 177.584 0.059 0.000 1.186 30 A CA 1.760 53.814 52.037 0.028 0.000 0.624 30 A CB -0.574 18.426 19.000 0.001 0.000 0.822 30 A HN 0.365 nan 8.150 nan 0.000 0.444 31 Q N -0.655 119.171 119.800 0.044 0.000 2.084 31 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 31 Q C 2.070 178.115 176.000 0.076 0.000 0.978 31 Q CA 1.506 57.339 55.803 0.050 0.000 0.844 31 Q CB -0.315 28.443 28.738 0.034 0.000 0.898 31 Q HN 0.747 nan 8.270 nan 0.000 0.426 32 I N 0.628 121.266 120.570 0.113 0.000 2.208 32 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 32 I C 2.424 178.622 176.117 0.134 0.000 1.097 32 I CA 0.979 62.364 61.300 0.141 0.000 1.363 32 I CB -0.445 37.700 38.000 0.242 0.000 1.051 32 I HN 0.191 nan 8.210 nan 0.000 0.413 33 A N 0.503 123.434 122.820 0.184 0.000 1.883 33 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 33 A C 2.279 179.910 177.584 0.077 0.000 1.186 33 A CA 2.214 54.334 52.037 0.138 0.000 0.624 33 A CB -0.701 18.404 19.000 0.175 0.000 0.822 33 A HN 0.534 nan 8.150 nan 0.000 0.444 34 E N 0.437 120.681 120.200 0.073 0.000 2.051 34 E HA -0.254 4.096 4.350 -0.000 0.000 0.192 34 E C 1.957 178.586 176.600 0.049 0.000 0.991 34 E CA 1.544 57.977 56.400 0.055 0.000 0.799 34 E CB -0.289 29.440 29.700 0.049 0.000 0.748 34 E HN 0.832 nan 8.360 nan 0.000 0.449 35 E N -0.059 120.170 120.200 0.049 0.000 2.268 35 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 35 E C 1.828 178.450 176.600 0.037 0.000 0.995 35 E CA 0.857 57.281 56.400 0.041 0.000 0.836 35 E CB -0.090 29.634 29.700 0.039 0.000 0.763 35 E HN 0.300 nan 8.360 nan 0.000 0.491 36 A N 1.142 123.983 122.820 0.035 0.000 2.067 36 A HA 0.278 4.598 4.320 -0.000 0.000 0.217 36 A C 1.995 179.595 177.584 0.026 0.000 1.156 36 A CA 0.918 52.966 52.037 0.019 0.000 0.683 36 A CB -0.325 18.673 19.000 -0.003 0.000 0.808 36 A HN 0.580 nan 8.150 nan 0.000 0.455 37 G N -2.415 106.409 108.800 0.040 0.000 2.159 37 G HA2 0.222 4.182 3.960 -0.000 0.000 0.170 37 G HA3 0.222 4.182 3.960 -0.000 0.000 0.170 37 G C 0.337 175.260 174.900 0.038 0.000 1.007 37 G CA 0.094 45.231 45.100 0.063 0.000 0.672 37 G HN 1.433 nan 8.290 nan 0.000 0.507 38 A N 0.076 122.905 122.820 0.016 0.000 2.483 38 A HA 0.613 4.933 4.320 -0.000 0.000 0.238 38 A C 1.889 179.483 177.584 0.017 0.000 1.070 38 A CA 0.808 52.842 52.037 -0.004 0.000 0.770 38 A CB 0.586 19.593 19.000 0.011 0.000 1.008 38 A HN 1.596 nan 8.150 nan 0.000 0.497 39 V N -1.086 118.827 119.914 -0.001 0.000 2.951 39 V HA 0.499 4.619 4.120 -0.000 0.000 0.255 39 V C 0.788 176.887 176.094 0.008 0.000 1.088 39 V CA 1.242 63.551 62.300 0.015 0.000 1.109 39 V CB -1.532 30.296 31.823 0.008 0.000 0.724 39 V HN 1.937 nan 8.190 nan 0.000 0.471 40 A N -0.314 122.506 122.820 0.000 0.000 2.544 40 A HA 0.750 5.070 4.320 -0.000 0.000 0.291 40 A C -0.913 176.685 177.584 0.022 0.000 1.055 40 A CA 0.029 52.081 52.037 0.025 0.000 0.651 40 A CB 1.403 20.424 19.000 0.035 0.000 1.296 40 A HN 1.384 nan 8.150 nan 0.000 0.431 41 V N -2.024 117.918 119.914 0.048 0.000 2.960 41 V HA 0.925 5.045 4.120 -0.000 0.000 0.315 41 V C -0.418 175.719 176.094 0.071 0.000 1.087 41 V CA -0.768 61.569 62.300 0.061 0.000 0.982 41 V CB 1.801 33.661 31.823 0.062 0.000 1.039 41 V HN 1.409 nan 8.190 nan 0.000 0.437 42 M N 3.894 123.550 119.600 0.094 0.000 2.044 42 M HA 0.820 5.300 4.480 -0.000 0.000 0.333 42 M C -0.148 176.189 176.300 0.062 0.000 1.004 42 M CA -0.418 54.943 55.300 0.102 0.000 0.954 42 M CB 0.456 33.160 32.600 0.174 0.000 1.468 42 M HN 1.210 nan 8.290 nan 0.000 0.414 43 A N 5.581 128.418 122.820 0.029 0.000 2.366 43 A HA 0.709 5.029 4.320 -0.000 0.000 0.272 43 A C -1.214 176.369 177.584 -0.003 0.000 1.135 43 A CA -0.376 51.663 52.037 0.003 0.000 0.804 43 A CB -0.191 18.802 19.000 -0.011 0.000 1.064 43 A HN 1.047 nan 8.150 nan 0.000 0.499 44 L N -0.484 120.733 121.223 -0.011 0.000 2.653 44 L HA 0.510 4.850 4.340 -0.000 0.000 0.257 44 L C 0.130 176.985 176.870 -0.025 0.000 0.969 44 L CA -0.531 54.300 54.840 -0.014 0.000 0.869 44 L CB 0.749 42.809 42.059 0.001 0.000 1.439 44 L HN 0.656 nan 8.230 nan 0.000 0.414 45 E N 0.383 120.569 120.200 -0.024 0.000 2.150 45 E HA 0.053 4.403 4.350 -0.000 0.000 0.193 45 E C -0.311 176.274 176.600 -0.025 0.000 0.985 45 E CA 1.104 57.488 56.400 -0.027 0.000 0.814 45 E CB 0.126 29.811 29.700 -0.024 0.000 0.752 45 E HN 0.501 nan 8.360 nan 0.000 0.466 46 R N 0.578 121.069 120.500 -0.014 0.000 2.564 46 R HA 0.241 4.581 4.340 -0.000 0.000 0.284 46 R C -0.651 175.654 176.300 0.008 0.000 1.031 46 R CA -0.585 55.511 56.100 -0.006 0.000 0.904 46 R CB 2.186 32.484 30.300 -0.004 0.000 1.199 46 R HN -0.087 nan 8.270 nan 0.000 0.443 47 V N 0.663 120.590 119.914 0.021 0.000 3.139 47 V HA 0.113 4.233 4.120 -0.000 0.000 0.307 47 V C -1.382 174.733 176.094 0.035 0.000 1.095 47 V CA -0.978 61.349 62.300 0.044 0.000 1.160 47 V CB 0.291 32.158 31.823 0.074 0.000 1.003 47 V HN 0.723 nan 8.190 nan 0.000 0.489 48 P HA -0.209 nan 4.420 nan 0.000 0.217 48 P C 1.444 178.759 177.300 0.025 0.000 1.148 48 P CA 2.439 65.555 63.100 0.027 0.000 0.828 48 P CB 0.046 31.763 31.700 0.029 0.000 0.783 49 A N 0.140 122.980 122.820 0.034 0.000 1.969 49 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 49 A C 1.905 179.503 177.584 0.023 0.000 1.169 49 A CA 1.981 54.035 52.037 0.029 0.000 0.635 49 A CB -1.035 17.987 19.000 0.036 0.000 0.810 49 A HN 0.092 nan 8.150 nan 0.000 0.445 50 D N -0.328 120.086 120.400 0.024 0.000 2.240 50 D HA 0.038 4.678 4.640 -0.000 0.000 0.206 50 D C 1.784 178.091 176.300 0.011 0.000 0.963 50 D CA 0.493 54.504 54.000 0.017 0.000 0.863 50 D CB -0.268 40.542 40.800 0.017 0.000 0.973 50 D HN 0.480 nan 8.370 nan 0.000 0.501 51 I N 1.179 121.755 120.570 0.011 0.000 2.264 51 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 51 I C 1.473 177.592 176.117 0.004 0.000 1.111 51 I CA 1.005 62.308 61.300 0.005 0.000 1.382 51 I CB -0.124 37.879 38.000 0.005 0.000 1.060 51 I HN 0.042 nan 8.210 nan 0.000 0.418 56 G N -0.186 108.612 108.800 -0.003 0.000 3.135 56 G HA2 0.535 4.495 3.960 -0.000 0.000 0.159 56 G HA3 0.535 4.495 3.960 -0.000 0.000 0.159 56 G C -0.933 173.965 174.900 -0.004 0.000 1.244 56 G CA -0.176 44.922 45.100 -0.003 0.000 0.965 56 G HN 0.582 nan 8.290 nan 0.000 0.599 57 V N 1.305 121.217 119.914 -0.002 0.000 2.364 57 V HA 0.579 4.699 4.120 -0.000 0.000 0.272 57 V C 0.458 176.550 176.094 -0.002 0.000 1.036 57 V CA -0.644 61.656 62.300 -0.001 0.000 0.880 57 V CB 0.623 32.449 31.823 0.004 0.000 0.991 57 V HN 0.867 nan 8.190 nan 0.000 0.460 58 A N 7.034 129.852 122.820 -0.004 0.000 2.269 58 A HA 0.725 5.045 4.320 -0.000 0.000 0.302 58 A C 0.321 177.899 177.584 -0.010 0.000 1.266 58 A CA -0.483 51.550 52.037 -0.008 0.000 0.894 58 A CB 0.264 19.259 19.000 -0.008 0.000 1.147 58 A HN 0.894 nan 8.150 nan 0.000 0.537 59 R N 1.887 122.376 120.500 -0.017 0.000 3.006 59 R HA 0.584 4.924 4.340 -0.000 0.000 0.235 59 R C 0.188 176.458 176.300 -0.049 0.000 1.362 59 R CA -1.096 54.984 56.100 -0.033 0.000 1.067 59 R CB 0.766 31.046 30.300 -0.035 0.000 1.396 59 R HN 0.813 nan 8.270 nan 0.000 0.504 60 M N 1.141 120.691 119.600 -0.083 0.000 2.252 60 M HA 0.040 4.520 4.480 -0.000 0.000 0.329 60 M C -0.549 175.716 176.300 -0.058 0.000 1.101 60 M CA 0.791 56.043 55.300 -0.081 0.000 1.117 60 M CB 0.708 33.235 32.600 -0.121 0.000 1.563 60 M HN 0.487 nan 8.290 nan 0.000 0.445 61 S N 2.750 118.422 115.700 -0.047 0.000 2.592 61 S HA 0.055 4.525 4.470 -0.000 0.000 0.271 61 S C -0.345 174.233 174.600 -0.037 0.000 1.326 61 S CA -0.654 57.524 58.200 -0.037 0.000 1.024 61 S CB 0.634 63.814 63.200 -0.033 0.000 0.921 61 S HN 0.777 nan 8.310 nan 0.000 0.527 62 D N 1.728 122.109 120.400 -0.031 0.000 2.531 62 D HA 0.015 4.655 4.640 -0.000 0.000 0.239 62 D C -1.649 174.634 176.300 -0.028 0.000 1.144 62 D CA -1.276 52.707 54.000 -0.027 0.000 0.869 62 D CB 0.909 41.696 40.800 -0.023 0.000 1.160 62 D HN 0.100 nan 8.370 nan 0.000 0.484 63 P HA -0.138 nan 4.420 nan 0.000 0.217 63 P C 0.903 178.189 177.300 -0.023 0.000 1.148 63 P CA 1.578 64.663 63.100 -0.026 0.000 0.828 63 P CB 0.171 31.858 31.700 -0.022 0.000 0.783 64 A N -0.139 122.669 122.820 -0.020 0.000 1.902 64 A HA -0.166 4.153 4.320 -0.000 0.000 0.217 64 A C 2.101 179.672 177.584 -0.021 0.000 1.181 64 A CA 1.226 53.252 52.037 -0.019 0.000 0.623 64 A CB -1.634 17.356 19.000 -0.016 0.000 0.818 64 A HN 0.158 nan 8.150 nan 0.000 0.443 65 L N -0.079 121.130 121.223 -0.023 0.000 2.093 65 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 65 L C 2.192 179.045 176.870 -0.027 0.000 1.085 65 L CA 1.880 56.704 54.840 -0.026 0.000 0.755 65 L CB -0.718 41.324 42.059 -0.029 0.000 0.904 65 L HN 0.465 nan 8.230 nan 0.000 0.435 66 I N 0.050 120.603 120.570 -0.027 0.000 2.252 66 I HA -0.273 3.896 4.170 -0.000 0.000 0.245 66 I C 2.437 178.539 176.117 -0.026 0.000 1.102 66 I CA 1.033 62.317 61.300 -0.028 0.000 1.385 66 I CB -0.184 37.796 38.000 -0.033 0.000 1.064 66 I HN 0.301 nan 8.210 nan 0.000 0.414 67 E N 0.791 120.977 120.200 -0.024 0.000 2.106 67 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 67 E C 2.016 178.605 176.600 -0.018 0.000 0.984 67 E CA 1.014 57.401 56.400 -0.021 0.000 0.806 67 E CB -0.098 29.590 29.700 -0.019 0.000 0.750 67 E HN 0.519 nan 8.360 nan 0.000 0.458 68 E N 0.675 120.864 120.200 -0.019 0.000 2.085 68 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 68 E C 2.130 178.720 176.600 -0.016 0.000 0.994 68 E CA 0.860 57.250 56.400 -0.017 0.000 0.801 68 E CB -0.074 29.614 29.700 -0.020 0.000 0.743 68 E HN 0.289 nan 8.360 nan 0.000 0.453 69 I N 0.540 121.099 120.570 -0.019 0.000 2.315 69 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 69 I C 2.433 178.545 176.117 -0.009 0.000 1.117 69 I CA 0.885 62.176 61.300 -0.016 0.000 1.404 69 I CB -0.153 37.836 38.000 -0.019 0.000 1.071 69 I HN 0.155 nan 8.210 nan 0.000 0.419 70 M N 0.008 119.600 119.600 -0.012 0.000 2.159 70 M HA -0.208 4.272 4.480 -0.000 0.000 0.263 70 M C 1.444 177.740 176.300 -0.006 0.000 1.063 70 M CA 1.579 56.873 55.300 -0.010 0.000 1.110 70 M CB -0.434 32.155 32.600 -0.019 0.000 1.374 70 M HN 0.197 nan 8.290 nan 0.000 0.411 71 D N 0.211 120.606 120.400 -0.007 0.000 2.289 71 D HA 0.036 4.676 4.640 -0.000 0.000 0.207 71 D C 1.815 178.114 176.300 -0.001 0.000 0.966 71 D CA 0.904 54.901 54.000 -0.005 0.000 0.868 71 D CB 0.118 40.914 40.800 -0.007 0.000 0.943 71 D HN 0.313 nan 8.370 nan 0.000 0.514 72 A N 0.653 123.472 122.820 -0.001 0.000 2.072 72 A HA 0.129 4.449 4.320 -0.000 0.000 0.216 72 A C 1.162 178.751 177.584 0.009 0.000 1.156 72 A CA 0.419 52.457 52.037 0.002 0.000 0.701 72 A CB 0.110 19.108 19.000 -0.003 0.000 0.816 72 A HN 0.138 nan 8.150 nan 0.000 0.458 73 V N -3.256 116.665 119.914 0.012 0.000 3.040 73 V HA 0.662 4.782 4.120 -0.000 0.000 0.312 73 V C 0.609 176.716 176.094 0.021 0.000 1.115 73 V CA 0.093 62.404 62.300 0.020 0.000 0.998 73 V CB 1.549 33.388 31.823 0.026 0.000 1.042 73 V HN 0.410 nan 8.190 nan 0.000 0.433 74 S N 2.134 117.850 115.700 0.026 0.000 2.535 74 S HA 0.280 4.750 4.470 -0.000 0.000 0.214 74 S C 0.693 175.316 174.600 0.039 0.000 0.980 74 S CA 0.333 58.550 58.200 0.028 0.000 0.907 74 S CB -0.706 62.510 63.200 0.027 0.000 0.790 74 S HN 1.025 nan 8.310 nan 0.000 0.510 75 I N -0.219 120.377 120.570 0.044 0.000 2.834 75 I HA 0.546 4.716 4.170 -0.000 0.000 0.305 75 I C -2.501 173.659 176.117 0.070 0.000 1.008 75 I CA -2.802 58.533 61.300 0.059 0.000 1.273 75 I CB 0.282 38.316 38.000 0.055 0.000 1.432 75 I HN -0.165 nan 8.210 nan 0.000 0.557 76 P HA 0.097 nan 4.420 nan 0.000 0.269 76 P C -0.758 176.599 177.300 0.094 0.000 1.215 76 P CA -0.070 63.112 63.100 0.137 0.000 0.780 76 P CB 1.241 33.154 31.700 0.354 0.000 0.898 77 V N 3.538 123.476 119.914 0.041 0.000 2.604 77 V HA 0.421 4.540 4.120 -0.000 0.000 0.305 77 V C 0.507 176.598 176.094 -0.006 0.000 1.043 77 V CA -0.491 61.821 62.300 0.021 0.000 0.888 77 V CB 1.567 33.389 31.823 -0.003 0.000 0.995 77 V HN 0.530 nan 8.190 nan 0.000 0.429 78 M N 3.067 122.678 119.600 0.019 0.000 2.777 78 M HA 0.927 5.406 4.480 -0.000 0.000 0.307 78 M C -0.315 175.979 176.300 -0.011 0.000 1.228 78 M CA -0.651 54.649 55.300 0.000 0.000 0.871 78 M CB 2.342 34.984 32.600 0.070 0.000 1.721 78 M HN 0.732 nan 8.290 nan 0.000 0.487 79 A N 0.915 123.709 122.820 -0.043 0.000 2.572 79 A HA 0.722 5.042 4.320 -0.000 0.000 0.295 79 A C -1.540 176.010 177.584 -0.057 0.000 1.072 79 A CA -0.941 51.070 52.037 -0.043 0.000 0.691 79 A CB 1.710 20.674 19.000 -0.060 0.000 1.291 79 A HN 0.778 nan 8.150 nan 0.000 0.404 80 K N -0.055 120.320 120.400 -0.040 0.000 2.118 80 K HA 0.631 4.951 4.320 -0.000 0.000 0.254 80 K C -0.557 176.016 176.600 -0.045 0.000 0.961 80 K CA -0.419 55.844 56.287 -0.039 0.000 0.876 80 K CB 1.571 34.058 32.500 -0.023 0.000 1.077 80 K HN 0.946 nan 8.250 nan 0.000 0.440 81 C N 0.107 119.390 119.300 -0.028 0.000 2.898 81 C HA 0.586 5.046 4.460 -0.000 0.000 0.304 81 C C -0.395 174.602 174.990 0.013 0.000 1.237 81 C CA -1.372 57.634 59.018 -0.020 0.000 1.529 81 C CB 1.074 28.818 27.740 0.007 0.000 2.021 81 C HN 0.850 nan 8.230 nan 0.000 0.474 82 R N 1.416 121.928 120.500 0.020 0.000 2.643 82 R HA 0.435 4.775 4.340 -0.000 0.000 0.270 82 R C -0.019 176.316 176.300 0.059 0.000 1.061 82 R CA -0.057 56.071 56.100 0.047 0.000 1.107 82 R CB 0.285 30.641 30.300 0.094 0.000 0.999 82 R HN 0.716 nan 8.270 nan 0.000 0.460 83 I N 2.338 122.896 120.570 -0.021 0.000 2.741 83 I HA -0.121 4.049 4.170 -0.000 0.000 0.288 83 I C 1.426 177.495 176.117 -0.079 0.000 1.192 83 I CA 1.414 62.640 61.300 -0.123 0.000 1.426 83 I CB 0.355 38.168 38.000 -0.311 0.000 1.367 83 I HN 1.006 nan 8.210 nan 0.000 0.563 84 G N 4.417 113.200 108.800 -0.028 0.000 2.184 84 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.264 84 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.264 84 G C 0.491 175.459 174.900 0.114 0.000 0.975 84 G CA -0.185 44.955 45.100 0.066 0.000 0.642 84 G HN 0.755 nan 8.290 nan 0.000 0.536 85 H N 1.901 121.008 119.070 0.062 0.000 2.982 85 H HA 0.392 4.948 4.556 -0.000 0.000 0.261 85 H C 1.864 177.271 175.328 0.132 0.000 1.603 85 H CA 0.856 56.954 56.048 0.083 0.000 1.398 85 H CB 0.004 29.799 29.762 0.055 0.000 1.693 85 H HN 0.212 nan 8.280 nan 0.000 0.535 86 T N 1.796 116.527 114.554 0.295 0.000 2.699 86 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 86 T C 1.911 176.850 174.700 0.398 0.000 1.036 86 T CA 1.996 64.313 62.100 0.361 0.000 1.147 86 T CB 0.136 69.175 68.868 0.285 0.000 0.862 86 T HN 0.498 nan 8.240 nan 0.000 0.446 87 T N 1.843 116.627 114.554 0.383 0.000 2.777 87 T HA -0.054 4.296 4.350 -0.000 0.000 0.266 87 T C 1.970 176.805 174.700 0.225 0.000 1.040 87 T CA 1.008 63.288 62.100 0.300 0.000 1.141 87 T CB -0.211 68.828 68.868 0.284 0.000 0.868 87 T HN 0.528 nan 8.240 nan 0.000 0.444 88 E N 1.122 121.420 120.200 0.162 0.000 2.058 88 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 88 E C 2.595 179.231 176.600 0.061 0.000 0.997 88 E CA 1.069 57.428 56.400 -0.068 0.000 0.801 88 E CB -0.232 29.274 29.700 -0.322 0.000 0.746 88 E HN 0.469 nan 8.360 nan 0.000 0.450 89 A N 1.275 124.196 122.820 0.169 0.000 1.908 89 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 89 A C 2.205 179.996 177.584 0.346 0.000 1.181 89 A CA 1.109 53.266 52.037 0.200 0.000 0.627 89 A CB -0.655 18.491 19.000 0.243 0.000 0.818 89 A HN 0.142 nan 8.150 nan 0.000 0.445 90 L N -0.694 120.778 121.223 0.416 0.000 2.131 90 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 90 L C 2.486 179.442 176.870 0.143 0.000 1.092 90 L CA 0.823 55.840 54.840 0.294 0.000 0.759 90 L CB -0.439 41.720 42.059 0.167 0.000 0.903 90 L HN 0.257 nan 8.230 nan 0.000 0.435 91 V N 0.056 120.032 119.914 0.103 0.000 2.307 91 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 91 V C 2.346 178.453 176.094 0.021 0.000 1.045 91 V CA 1.518 63.844 62.300 0.043 0.000 1.024 91 V CB -0.271 31.562 31.823 0.017 0.000 0.651 91 V HN 0.338 nan 8.190 nan 0.000 0.449 92 L N -0.104 121.126 121.223 0.012 0.000 2.083 92 L HA -0.206 4.133 4.340 -0.000 0.000 0.209 92 L C 2.554 179.406 176.870 -0.030 0.000 1.083 92 L CA 1.943 56.764 54.840 -0.031 0.000 0.752 92 L CB -0.548 41.465 42.059 -0.077 0.000 0.899 92 L HN 0.454 nan 8.230 nan 0.000 0.433 93 E N 0.506 120.720 120.200 0.023 0.000 2.072 93 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 93 E C 2.251 178.857 176.600 0.010 0.000 0.985 93 E CA 1.044 57.463 56.400 0.032 0.000 0.801 93 E CB 0.041 29.837 29.700 0.160 0.000 0.750 93 E HN 0.437 nan 8.360 nan 0.000 0.452 94 A N 1.719 124.549 122.820 0.017 0.000 1.933 94 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 94 A C 2.219 179.796 177.584 -0.012 0.000 1.175 94 A CA 1.414 53.452 52.037 0.001 0.000 0.628 94 A CB -0.841 18.162 19.000 0.005 0.000 0.814 94 A HN 0.554 nan 8.150 nan 0.000 0.444 95 I N -3.992 116.568 120.570 -0.017 0.000 3.291 95 I HA 0.331 4.501 4.170 -0.000 0.000 0.279 95 I C 1.213 177.309 176.117 -0.035 0.000 1.294 95 I CA 0.804 62.089 61.300 -0.025 0.000 1.428 95 I CB -0.434 37.550 38.000 -0.026 0.000 1.070 95 I HN 0.408 nan 8.210 nan 0.000 0.478 96 G N 2.092 110.866 108.800 -0.043 0.000 2.142 96 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.225 96 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.225 96 G C 0.225 175.072 174.900 -0.088 0.000 1.015 96 G CA 0.065 45.129 45.100 -0.060 0.000 0.716 96 G HN 0.733 nan 8.290 nan 0.000 0.508 97 V N -2.597 117.256 119.914 -0.101 0.000 3.139 97 V HA 0.404 4.524 4.120 -0.000 0.000 0.307 97 V C 1.261 177.235 176.094 -0.201 0.000 1.095 97 V CA 0.712 62.934 62.300 -0.129 0.000 1.160 97 V CB 0.945 32.690 31.823 -0.129 0.000 1.003 97 V HN 0.130 nan 8.190 nan 0.000 0.489 98 D N 1.304 121.554 120.400 -0.250 0.000 2.249 98 D HA 0.133 4.772 4.640 -0.000 0.000 0.205 98 D C 0.474 176.415 176.300 -0.598 0.000 0.962 98 D CA 1.515 55.222 54.000 -0.488 0.000 0.860 98 D CB 0.552 41.031 40.800 -0.536 0.000 0.955 98 D HN 0.707 nan 8.370 nan 0.000 0.505 99 M N 0.366 119.763 119.600 -0.338 0.000 2.426 99 M HA 0.292 4.772 4.480 -0.000 0.000 0.289 99 M C -2.165 173.979 176.300 -0.260 0.000 1.168 99 M CA -0.424 54.718 55.300 -0.264 0.000 0.933 99 M CB 2.432 35.006 32.600 -0.044 0.000 1.750 99 M HN -0.323 nan 8.290 nan 0.000 0.494 100 I N 2.638 122.939 120.570 -0.448 0.000 2.412 100 I HA 0.338 4.508 4.170 -0.000 0.000 0.296 100 I C -0.893 175.035 176.117 -0.315 0.000 0.987 100 I CA -0.500 60.491 61.300 -0.516 0.000 1.180 100 I CB 1.670 39.039 38.000 -1.052 0.000 1.340 100 I HN 0.574 nan 8.210 nan 0.000 0.455 101 D N 6.257 126.574 120.400 -0.138 0.000 2.454 101 D HA 0.065 4.705 4.640 -0.000 0.000 0.225 101 D C -0.204 176.105 176.300 0.015 0.000 1.081 101 D CA -0.361 53.618 54.000 -0.035 0.000 0.864 101 D CB 0.833 41.611 40.800 -0.037 0.000 1.040 101 D HN 0.468 nan 8.370 nan 0.000 0.517 102 E N 2.898 123.170 120.200 0.121 0.000 1.944 102 E HA 0.153 4.503 4.350 -0.000 0.000 0.272 102 E C -0.898 175.735 176.600 0.055 0.000 1.195 102 E CA -0.158 56.319 56.400 0.128 0.000 0.926 102 E CB 0.253 30.074 29.700 0.202 0.000 1.051 102 E HN 0.196 nan 8.360 nan 0.000 0.404 103 S N 3.179 118.885 115.700 0.011 0.000 2.537 103 S HA 0.122 4.592 4.470 -0.000 0.000 0.301 103 S C 0.763 175.349 174.600 -0.024 0.000 1.092 103 S CA -0.814 57.374 58.200 -0.019 0.000 1.048 103 S CB 1.168 64.342 63.200 -0.043 0.000 1.053 103 S HN 0.614 nan 8.310 nan 0.000 0.501 104 E N 3.350 123.532 120.200 -0.029 0.000 2.502 104 E HA -0.037 4.312 4.350 -0.000 0.000 0.194 104 E C 1.745 178.327 176.600 -0.030 0.000 1.062 104 E CA 0.734 57.115 56.400 -0.033 0.000 0.867 104 E CB -0.816 28.865 29.700 -0.031 0.000 0.888 104 E HN 0.529 nan 8.360 nan 0.000 0.510 105 V N -1.466 118.431 119.914 -0.029 0.000 2.719 105 V HA 0.021 4.140 4.120 -0.000 0.000 0.252 105 V C 1.020 177.104 176.094 -0.016 0.000 1.065 105 V CA 0.322 62.610 62.300 -0.020 0.000 1.086 105 V CB -0.550 31.262 31.823 -0.018 0.000 0.700 105 V HN -0.012 nan 8.190 nan 0.000 0.467 106 L N 0.773 121.985 121.223 -0.019 0.000 2.416 106 L HA 0.468 4.808 4.340 -0.000 0.000 0.262 106 L C 0.747 177.607 176.870 -0.017 0.000 1.093 106 L CA 0.314 55.145 54.840 -0.015 0.000 0.801 106 L CB 0.936 42.986 42.059 -0.014 0.000 1.191 106 L HN 0.087 nan 8.230 nan 0.000 0.459 107 T N 1.543 116.091 114.554 -0.011 0.000 2.769 107 T HA 0.080 4.430 4.350 -0.000 0.000 0.293 107 T C 0.128 174.820 174.700 -0.013 0.000 0.931 107 T CA -0.135 61.958 62.100 -0.013 0.000 1.139 107 T CB -0.052 68.813 68.868 -0.005 0.000 0.881 107 T HN 0.444 nan 8.240 nan 0.000 0.532 108 Q N 1.991 121.768 119.800 -0.039 0.000 2.283 108 Q HA 0.185 4.525 4.340 -0.000 0.000 0.301 108 Q C 0.888 176.862 176.000 -0.043 0.000 1.063 108 Q CA -0.095 55.672 55.803 -0.061 0.000 0.952 108 Q CB 0.364 29.039 28.738 -0.105 0.000 1.166 108 Q HN 0.863 nan 8.270 nan 0.000 0.381 109 A N 3.924 126.731 122.820 -0.022 0.000 2.063 109 A HA 0.050 4.370 4.320 -0.000 0.000 0.211 109 A C 0.190 177.735 177.584 -0.066 0.000 1.177 109 A CA 0.423 52.450 52.037 -0.016 0.000 0.759 109 A CB 0.525 19.552 19.000 0.045 0.000 0.857 109 A HN 0.760 nan 8.150 nan 0.000 0.468 110 D N -0.560 119.796 120.400 -0.073 0.000 2.481 110 D HA 0.299 4.939 4.640 -0.000 0.000 0.246 110 D C -2.181 174.022 176.300 -0.161 0.000 1.109 110 D CA -1.627 52.337 54.000 -0.061 0.000 0.845 110 D CB 2.120 42.950 40.800 0.050 0.000 1.160 110 D HN 0.014 nan 8.370 nan 0.000 0.534 111 P HA -0.001 nan 4.420 nan 0.000 0.229 111 P C 0.956 177.883 177.300 -0.622 0.000 1.160 111 P CA 0.432 63.227 63.100 -0.509 0.000 0.777 111 P CB 0.255 31.533 31.700 -0.705 0.000 0.814 112 F N -0.948 118.850 119.950 -0.253 0.000 2.453 112 F HA 0.294 4.821 4.527 -0.000 0.000 0.284 112 F C 1.257 176.657 175.800 -0.666 0.000 1.065 112 F CA 0.327 57.985 58.000 -0.570 0.000 1.411 112 F CB -0.288 38.202 39.000 -0.850 0.000 1.131 112 F HN -0.289 nan 8.300 nan 0.000 0.582 113 F N -1.762 118.360 119.950 0.286 0.000 2.576 113 F HA 0.470 4.996 4.527 -0.000 0.000 0.313 113 F C -0.162 175.786 175.800 0.247 0.000 1.078 113 F CA -1.347 56.840 58.000 0.313 0.000 0.921 113 F CB 1.050 40.351 39.000 0.501 0.000 1.232 113 F HN -0.301 nan 8.300 nan 0.000 0.459 114 H N 1.022 120.309 119.070 0.361 0.000 2.508 114 H HA 0.457 5.013 4.556 -0.000 0.000 0.358 114 H C -0.059 175.443 175.328 0.291 0.000 1.212 114 H CA -0.402 55.778 56.048 0.221 0.000 1.356 114 H CB 0.794 30.625 29.762 0.115 0.000 1.525 114 H HN 0.393 nan 8.280 nan 0.000 0.578 115 I N 1.325 122.042 120.570 0.246 0.000 2.752 115 I HA -0.173 3.997 4.170 -0.000 0.000 0.287 115 I C -0.010 176.202 176.117 0.159 0.000 1.188 115 I CA 0.369 61.761 61.300 0.153 0.000 1.427 115 I CB 0.197 38.149 38.000 -0.080 0.000 1.365 115 I HN 0.493 nan 8.210 nan 0.000 0.585 116 Y N 6.613 126.964 120.300 0.086 0.000 2.616 116 Y HA 0.122 4.672 4.550 -0.000 0.000 0.350 116 Y C 1.026 176.898 175.900 -0.047 0.000 1.119 116 Y CA -0.565 57.554 58.100 0.031 0.000 1.467 116 Y CB 0.044 38.477 38.460 -0.045 0.000 1.287 116 Y HN 0.471 nan 8.280 nan 0.000 0.504 117 K N 2.666 122.748 120.400 -0.529 0.000 2.283 117 K HA -0.139 4.181 4.320 -0.000 0.000 0.202 117 K C 1.718 178.082 176.600 -0.393 0.000 1.048 117 K CA 1.121 56.976 56.287 -0.720 0.000 0.948 117 K CB 0.175 32.074 32.500 -1.001 0.000 0.742 117 K HN 0.534 nan 8.250 nan 0.000 0.458 118 K N 1.337 121.327 120.400 -0.683 0.000 2.211 118 K HA -0.170 4.150 4.320 -0.000 0.000 0.204 118 K C 1.736 178.212 176.600 -0.206 0.000 1.047 118 K CA 1.409 57.403 56.287 -0.487 0.000 0.935 118 K CB 0.011 32.092 32.500 -0.698 0.000 0.728 118 K HN 0.241 nan 8.250 nan 0.000 0.452 119 K N -0.219 120.104 120.400 -0.128 0.000 2.487 119 K HA 0.039 4.359 4.320 -0.000 0.000 0.192 119 K C -0.069 176.544 176.600 0.022 0.000 1.027 119 K CA 0.160 56.458 56.287 0.019 0.000 1.054 119 K CB 0.120 32.667 32.500 0.079 0.000 0.824 119 K HN -0.156 nan 8.250 nan 0.000 0.510 120 F N 1.718 121.659 119.950 -0.015 0.000 2.378 120 F HA 0.278 4.805 4.527 -0.000 0.000 0.325 120 F C 1.255 177.088 175.800 0.054 0.000 1.097 120 F CA -0.910 57.138 58.000 0.080 0.000 1.079 120 F CB 1.175 40.340 39.000 0.276 0.000 1.240 120 F HN -0.094 nan 8.300 nan 0.000 0.519 121 N N -0.429 118.402 118.700 0.219 0.000 2.387 121 N HA 0.016 4.756 4.740 -0.000 0.000 0.176 121 N C -0.165 175.410 175.510 0.109 0.000 1.022 121 N CA 0.017 53.135 53.050 0.112 0.000 0.883 121 N CB 0.388 38.904 38.487 0.048 0.000 1.019 121 N HN 0.236 nan 8.380 nan 0.000 0.435 122 V N 3.213 123.206 119.914 0.132 0.000 2.715 122 V HA 0.194 4.314 4.120 -0.000 0.000 0.299 122 V C -2.119 173.994 176.094 0.031 0.000 1.054 122 V CA -1.829 60.473 62.300 0.004 0.000 1.077 122 V CB 1.071 32.841 31.823 -0.088 0.000 0.972 122 V HN 0.098 nan 8.190 nan 0.000 0.484 123 P HA 0.286 nan 4.420 nan 0.000 0.277 123 P C -1.303 175.987 177.300 -0.018 0.000 1.240 123 P CA -0.121 63.015 63.100 0.060 0.000 0.798 123 P CB 0.788 32.532 31.700 0.073 0.000 0.979 124 F N 0.019 119.933 119.950 -0.060 0.000 2.522 124 F HA 0.440 4.967 4.527 -0.000 0.000 0.324 124 F C 0.238 176.014 175.800 -0.040 0.000 1.077 124 F CA -0.966 56.987 58.000 -0.079 0.000 0.944 124 F CB 2.278 41.197 39.000 -0.135 0.000 1.175 124 F HN 0.022 nan 8.300 nan 0.000 0.468 125 V N 3.198 123.200 119.914 0.147 0.000 2.495 125 V HA 0.636 4.756 4.120 -0.000 0.000 0.298 125 V C -1.224 174.905 176.094 0.058 0.000 1.031 125 V CA -0.434 61.911 62.300 0.075 0.000 0.871 125 V CB 1.056 32.907 31.823 0.048 0.000 0.988 125 V HN 0.888 nan 8.190 nan 0.000 0.432 126 C N 4.651 123.965 119.300 0.024 0.000 2.707 126 C HA 0.859 5.319 4.460 -0.000 0.000 0.313 126 C C 0.814 175.778 174.990 -0.044 0.000 1.209 126 C CA -0.481 58.542 59.018 0.009 0.000 1.635 126 C CB 1.391 29.139 27.740 0.014 0.000 2.206 126 C HN 1.129 nan 8.230 nan 0.000 0.485 127 G N 0.709 109.478 108.800 -0.052 0.000 2.507 127 G HA2 0.655 4.614 3.960 -0.000 0.000 0.271 127 G HA3 0.655 4.614 3.960 -0.000 0.000 0.271 127 G C -0.801 174.047 174.900 -0.087 0.000 1.189 127 G CA 0.028 45.078 45.100 -0.083 0.000 0.859 127 G HN 1.372 nan 8.290 nan 0.000 0.542 128 A N 1.309 124.064 122.820 -0.109 0.000 2.513 128 A HA 0.612 4.932 4.320 -0.000 0.000 0.296 128 A C 0.504 177.977 177.584 -0.185 0.000 1.052 128 A CA -0.693 51.266 52.037 -0.131 0.000 0.714 128 A CB 1.397 20.339 19.000 -0.096 0.000 1.279 128 A HN 0.648 nan 8.150 nan 0.000 0.397 129 R N 0.552 120.900 120.500 -0.253 0.000 2.265 129 R HA 0.118 4.458 4.340 -0.000 0.000 0.194 129 R C 0.024 176.250 176.300 -0.123 0.000 0.931 129 R CA 1.229 57.065 56.100 -0.440 0.000 1.032 129 R CB 0.123 30.117 30.300 -0.509 0.000 0.980 129 R HN 0.889 nan 8.270 nan 0.000 0.497 130 N N -2.001 116.651 118.700 -0.081 0.000 3.106 130 N HA 0.008 4.748 4.740 -0.000 0.000 0.253 130 N C 0.007 175.480 175.510 -0.061 0.000 1.506 130 N CA -0.741 52.300 53.050 -0.015 0.000 0.876 130 N CB 0.311 38.806 38.487 0.013 0.000 1.452 130 N HN -0.197 nan 8.380 nan 0.000 0.542 131 L N 0.243 121.451 121.223 -0.024 0.000 2.042 131 L HA 0.208 4.548 4.340 -0.000 0.000 0.210 131 L C 2.009 178.710 176.870 -0.282 0.000 1.076 131 L CA 2.594 57.406 54.840 -0.047 0.000 0.749 131 L CB -1.139 40.976 42.059 0.095 0.000 0.893 131 L HN 0.886 nan 8.230 nan 0.000 0.432 132 G N -1.176 107.283 108.800 -0.570 0.000 2.440 132 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 132 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 132 G C 1.449 175.969 174.900 -0.634 0.000 1.154 132 G CA 0.892 45.210 45.100 -1.303 0.000 0.767 132 G HN 0.549 nan 8.290 nan 0.000 0.552 133 E N 0.513 120.492 120.200 -0.368 0.000 2.072 133 E HA -0.014 4.336 4.350 -0.000 0.000 0.191 133 E C 2.969 179.444 176.600 -0.209 0.000 0.985 133 E CA 0.671 56.910 56.400 -0.270 0.000 0.801 133 E CB -0.180 29.393 29.700 -0.211 0.000 0.750 133 E HN 0.414 nan 8.360 nan 0.000 0.452 134 A N 1.104 123.825 122.820 -0.165 0.000 1.902 134 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 134 A C 2.514 180.057 177.584 -0.067 0.000 1.181 134 A CA 1.167 53.148 52.037 -0.094 0.000 0.623 134 A CB -0.685 18.283 19.000 -0.054 0.000 0.818 134 A HN 0.111 nan 8.150 nan 0.000 0.443 135 V N -0.071 119.787 119.914 -0.094 0.000 2.407 135 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 135 V C 2.661 178.779 176.094 0.040 0.000 1.055 135 V CA 2.197 64.486 62.300 -0.019 0.000 1.049 135 V CB -0.767 31.046 31.823 -0.016 0.000 0.662 135 V HN 0.514 nan 8.190 nan 0.000 0.455 136 R N -0.567 119.917 120.500 -0.027 0.000 2.092 136 R HA -0.055 4.285 4.340 -0.000 0.000 0.231 136 R C 2.567 178.940 176.300 0.122 0.000 1.119 136 R CA 0.896 57.061 56.100 0.109 0.000 0.970 136 R CB -0.261 30.018 30.300 -0.035 0.000 0.864 136 R HN 0.371 nan 8.270 nan 0.000 0.440 137 R N 0.745 121.225 120.500 -0.033 0.000 2.075 137 R HA -0.040 4.300 4.340 -0.000 0.000 0.232 137 R C 2.234 178.528 176.300 -0.010 0.000 1.126 137 R CA 1.140 57.204 56.100 -0.061 0.000 0.963 137 R CB -0.578 29.660 30.300 -0.104 0.000 0.858 137 R HN 0.297 nan 8.270 nan 0.000 0.435 138 I N -0.808 119.776 120.570 0.024 0.000 2.226 138 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 138 I C 2.356 178.505 176.117 0.053 0.000 1.100 138 I CA 1.100 62.419 61.300 0.031 0.000 1.374 138 I CB -0.347 37.682 38.000 0.048 0.000 1.057 138 I HN 0.204 nan 8.210 nan 0.000 0.413 139 W N 2.282 123.558 121.300 -0.040 0.000 2.374 139 W HA -0.178 4.482 4.660 -0.000 0.000 0.288 139 W C 2.153 178.651 176.519 -0.035 0.000 1.218 139 W CA 1.269 58.588 57.345 -0.043 0.000 1.245 139 W CB -0.134 29.296 29.460 -0.050 0.000 1.126 139 W HN 0.076 nan 8.180 nan 0.000 0.545 140 E N -1.004 119.118 120.200 -0.130 0.000 2.347 140 E HA 0.074 4.424 4.350 -0.000 0.000 0.196 140 E C 1.705 178.047 176.600 -0.431 0.000 1.008 140 E CA 0.983 57.218 56.400 -0.275 0.000 0.852 140 E CB -0.243 29.462 29.700 0.008 0.000 0.783 140 E HN 0.386 nan 8.360 nan 0.000 0.505 141 G N 0.122 108.733 108.800 -0.313 0.000 2.273 141 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.162 141 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.162 141 G C 0.311 175.115 174.900 -0.159 0.000 1.006 141 G CA -0.305 44.619 45.100 -0.292 0.000 0.704 141 G HN 0.405 nan 8.290 nan 0.000 0.487 142 A N 0.521 123.273 122.820 -0.113 0.000 2.567 142 A HA 0.613 4.933 4.320 -0.000 0.000 0.240 142 A C 1.534 179.126 177.584 0.014 0.000 1.053 142 A CA 1.506 53.531 52.037 -0.020 0.000 0.755 142 A CB 0.555 19.549 19.000 -0.011 0.000 0.978 142 A HN 1.766 nan 8.150 nan 0.000 0.507 143 A N 2.450 125.305 122.820 0.060 0.000 2.303 143 A HA 0.525 4.845 4.320 -0.000 0.000 0.217 143 A C 0.605 178.216 177.584 0.046 0.000 1.205 143 A CA 0.835 52.905 52.037 0.056 0.000 0.875 143 A CB -0.031 19.021 19.000 0.087 0.000 0.910 143 A HN 1.013 nan 8.150 nan 0.000 0.501 144 M N 0.218 119.845 119.600 0.045 0.000 2.465 144 M HA 0.507 4.987 4.480 -0.000 0.000 0.284 144 M C -2.479 173.837 176.300 0.027 0.000 1.212 144 M CA -0.596 54.718 55.300 0.023 0.000 0.910 144 M CB 1.685 34.283 32.600 -0.003 0.000 1.725 144 M HN -0.042 nan 8.290 nan 0.000 0.477 145 I N 3.730 124.321 120.570 0.035 0.000 2.569 145 I HA 0.546 4.716 4.170 -0.000 0.000 0.296 145 I C -0.718 175.435 176.117 0.060 0.000 1.028 145 I CA -0.527 60.791 61.300 0.029 0.000 1.082 145 I CB 2.158 40.175 38.000 0.029 0.000 1.264 145 I HN 0.762 nan 8.210 nan 0.000 0.429 146 R N 2.381 122.882 120.500 0.000 0.000 2.388 146 R HA 0.510 4.850 4.340 -0.000 0.000 0.314 146 R C -0.950 175.345 176.300 -0.009 0.000 0.959 146 R CA -0.537 55.570 56.100 0.012 0.000 0.851 146 R CB 0.689 30.850 30.300 -0.233 0.000 1.168 146 R HN 0.455 nan 8.270 nan 0.000 0.472 147 T N 5.149 119.733 114.554 0.050 0.000 3.162 147 T HA 0.016 4.366 4.350 -0.000 0.000 0.264 147 T C 0.302 175.025 174.700 0.037 0.000 0.959 147 T CA -0.106 62.015 62.100 0.035 0.000 1.118 147 T CB -0.294 68.618 68.868 0.074 0.000 0.979 147 T HN 0.551 nan 8.240 nan 0.000 0.679 148 K N 1.612 121.994 120.400 -0.030 0.000 2.187 148 K HA 0.537 4.857 4.320 -0.000 0.000 0.247 148 K C 0.932 177.581 176.600 0.081 0.000 1.019 148 K CA -0.680 55.594 56.287 -0.022 0.000 0.893 148 K CB 0.519 32.968 32.500 -0.084 0.000 1.025 148 K HN 0.386 nan 8.250 nan 0.000 0.500 149 G N -0.042 108.820 108.800 0.104 0.000 2.830 149 G HA2 0.094 4.054 3.960 -0.000 0.000 0.177 149 G HA3 0.094 4.054 3.960 -0.000 0.000 0.177 149 G C -0.990 173.981 174.900 0.117 0.000 1.649 149 G CA -0.146 45.080 45.100 0.209 0.000 0.867 149 G HN 0.572 nan 8.290 nan 0.000 0.780 150 E N 0.637 120.880 120.200 0.072 0.000 2.761 150 E HA 0.626 4.976 4.350 -0.000 0.000 0.266 150 E C -0.112 176.508 176.600 0.033 0.000 1.097 150 E CA -0.437 55.990 56.400 0.046 0.000 0.773 150 E CB 0.729 30.454 29.700 0.042 0.000 1.453 150 E HN 0.605 nan 8.360 nan 0.000 0.388 151 A N 1.963 124.797 122.820 0.024 0.000 2.511 151 A HA 0.492 4.812 4.320 -0.000 0.000 0.242 151 A C 1.425 179.024 177.584 0.025 0.000 1.069 151 A CA 0.846 52.897 52.037 0.024 0.000 0.763 151 A CB -0.166 18.841 19.000 0.013 0.000 1.001 151 A HN 1.268 nan 8.150 nan 0.000 0.498 152 G N 1.223 110.042 108.800 0.031 0.000 2.175 152 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 152 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 152 G C 0.898 175.812 174.900 0.024 0.000 0.982 152 G CA 1.256 46.373 45.100 0.028 0.000 0.641 152 G HN 1.988 nan 8.290 nan 0.000 0.527 153 T N -2.240 112.328 114.554 0.023 0.000 3.014 153 T HA 0.436 4.786 4.350 -0.000 0.000 0.250 153 T C 2.453 177.163 174.700 0.016 0.000 1.060 153 T CA 1.609 63.719 62.100 0.018 0.000 1.040 153 T CB 0.335 69.212 68.868 0.016 0.000 0.971 153 T HN 2.129 nan 8.240 nan 0.000 0.497 154 G N 1.928 110.739 108.800 0.019 0.000 2.180 154 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.263 154 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.263 154 G C 0.010 174.916 174.900 0.010 0.000 0.989 154 G CA 0.245 45.354 45.100 0.015 0.000 0.692 154 G HN 0.765 nan 8.290 nan 0.000 0.526 155 N N 0.098 118.804 118.700 0.011 0.000 2.469 155 N HA 0.413 5.153 4.740 -0.000 0.000 0.253 155 N C 1.152 176.665 175.510 0.006 0.000 0.970 155 N CA -0.770 52.283 53.050 0.005 0.000 0.940 155 N CB 0.907 39.396 38.487 0.004 0.000 1.128 155 N HN 0.024 nan 8.380 nan 0.000 0.503 156 I N 4.511 125.082 120.570 0.001 0.000 2.756 156 I HA -0.109 4.060 4.170 -0.000 0.000 0.262 156 I C 1.871 177.982 176.117 -0.010 0.000 1.225 156 I CA 0.690 61.990 61.300 0.000 0.000 1.472 156 I CB -0.086 37.912 38.000 -0.004 0.000 1.094 156 I HN 0.457 nan 8.210 nan 0.000 0.454 157 V N 0.246 120.149 119.914 -0.018 0.000 2.380 157 V HA -0.327 3.792 4.120 -0.000 0.000 0.251 157 V C 2.477 178.532 176.094 -0.066 0.000 1.063 157 V CA 2.332 64.609 62.300 -0.037 0.000 1.055 157 V CB -0.279 31.524 31.823 -0.034 0.000 0.657 157 V HN 0.473 nan 8.190 nan 0.000 0.455 158 E N 0.134 120.308 120.200 -0.043 0.000 2.047 158 E HA -0.097 4.252 4.350 -0.000 0.000 0.191 158 E C 2.206 178.784 176.600 -0.037 0.000 0.987 158 E CA 1.642 58.007 56.400 -0.059 0.000 0.799 158 E CB -0.639 29.088 29.700 0.044 0.000 0.752 158 E HN 0.661 nan 8.360 nan 0.000 0.449 159 A N -0.068 122.770 122.820 0.030 0.000 1.933 159 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 159 A C 2.455 180.046 177.584 0.013 0.000 1.175 159 A CA 1.602 53.675 52.037 0.061 0.000 0.628 159 A CB -0.675 18.354 19.000 0.049 0.000 0.814 159 A HN 0.178 nan 8.150 nan 0.000 0.444 160 V N 0.018 119.914 119.914 -0.029 0.000 2.358 160 V HA -0.242 3.877 4.120 -0.000 0.000 0.246 160 V C 2.616 178.665 176.094 -0.075 0.000 1.047 160 V CA 2.176 64.452 62.300 -0.040 0.000 1.035 160 V CB -0.828 30.972 31.823 -0.039 0.000 0.658 160 V HN 0.679 nan 8.190 nan 0.000 0.452 161 R N -0.557 119.846 120.500 -0.163 0.000 2.094 161 R HA -0.215 4.125 4.340 -0.000 0.000 0.239 161 R C 2.407 178.576 176.300 -0.218 0.000 1.137 161 R CA 2.120 58.074 56.100 -0.245 0.000 0.943 161 R CB -0.382 29.664 30.300 -0.425 0.000 0.850 161 R HN 0.593 nan 8.270 nan 0.000 0.433 162 H N -0.444 118.628 119.070 0.003 0.000 2.423 162 H HA -0.097 4.458 4.556 -0.000 0.000 0.297 162 H C 1.923 177.254 175.328 0.006 0.000 1.075 162 H CA 1.552 57.602 56.048 0.003 0.000 1.342 162 H CB -0.184 29.578 29.762 -0.001 0.000 1.395 162 H HN 0.235 nan 8.280 nan 0.000 0.530 163 M N 0.678 120.332 119.600 0.090 0.000 2.200 163 M HA -0.060 4.420 4.480 -0.000 0.000 0.265 163 M C 2.038 178.360 176.300 0.036 0.000 1.066 163 M CA 1.115 56.449 55.300 0.057 0.000 1.127 163 M CB 0.022 32.641 32.600 0.031 0.000 1.379 163 M HN -0.112 nan 8.290 nan 0.000 0.420 164 R N 0.033 120.543 120.500 0.016 0.000 2.081 164 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 164 R C 2.233 178.548 176.300 0.025 0.000 1.131 164 R CA 1.482 57.587 56.100 0.009 0.000 0.960 164 R CB -1.387 28.907 30.300 -0.011 0.000 0.856 164 R HN 0.436 nan 8.270 nan 0.000 0.436 165 L N 0.024 121.270 121.223 0.039 0.000 2.046 165 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 165 L C 2.544 179.453 176.870 0.064 0.000 1.077 165 L CA 1.069 55.944 54.840 0.059 0.000 0.747 165 L CB -0.367 41.748 42.059 0.094 0.000 0.896 165 L HN 0.122 nan 8.230 nan 0.000 0.432 166 M N 0.265 119.904 119.600 0.066 0.000 2.067 166 M HA -0.176 4.303 4.480 -0.000 0.000 0.260 166 M C 1.991 178.321 176.300 0.050 0.000 1.069 166 M CA 1.810 57.144 55.300 0.057 0.000 1.117 166 M CB -0.435 32.198 32.600 0.054 0.000 1.334 166 M HN 0.129 nan 8.290 nan 0.000 0.407 167 N N 0.061 118.786 118.700 0.041 0.000 2.120 167 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 167 N C 1.725 177.256 175.510 0.034 0.000 1.024 167 N CA 1.606 54.676 53.050 0.034 0.000 0.852 167 N CB -0.567 37.935 38.487 0.024 0.000 1.003 167 N HN 0.449 nan 8.380 nan 0.000 0.424 168 E N 1.066 121.286 120.200 0.034 0.000 2.072 168 E HA 0.016 4.366 4.350 -0.000 0.000 0.191 168 E C 1.758 178.382 176.600 0.040 0.000 0.985 168 E CA 1.275 57.694 56.400 0.032 0.000 0.801 168 E CB -0.392 29.325 29.700 0.028 0.000 0.750 168 E HN 0.294 nan 8.360 nan 0.000 0.452 169 A N 0.515 123.367 122.820 0.054 0.000 1.902 169 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 169 A C 2.364 179.988 177.584 0.067 0.000 1.181 169 A CA 1.502 53.581 52.037 0.071 0.000 0.623 169 A CB -0.672 18.389 19.000 0.102 0.000 0.818 169 A HN 0.362 nan 8.150 nan 0.000 0.443 170 I N -0.388 120.218 120.570 0.060 0.000 2.315 170 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 170 I C 2.904 179.046 176.117 0.042 0.000 1.117 170 I CA 0.884 62.216 61.300 0.054 0.000 1.404 170 I CB -0.288 37.741 38.000 0.048 0.000 1.071 170 I HN 0.358 nan 8.210 nan 0.000 0.419 171 A N 0.215 123.057 122.820 0.036 0.000 1.930 171 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 171 A C 2.259 179.859 177.584 0.026 0.000 1.175 171 A CA 1.419 53.473 52.037 0.028 0.000 0.627 171 A CB -0.489 18.526 19.000 0.024 0.000 0.815 171 A HN 0.444 nan 8.150 nan 0.000 0.443 172 Q N -1.252 118.565 119.800 0.028 0.000 2.123 172 Q HA -0.070 4.270 4.340 -0.000 0.000 0.199 172 Q C 2.021 178.036 176.000 0.024 0.000 0.966 172 Q CA 1.122 56.938 55.803 0.022 0.000 0.845 172 Q CB -0.230 28.519 28.738 0.019 0.000 0.907 172 Q HN 0.564 nan 8.270 nan 0.000 0.439 173 L N 1.098 122.342 121.223 0.034 0.000 2.083 173 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 173 L C 1.957 178.847 176.870 0.033 0.000 1.083 173 L CA 1.782 56.644 54.840 0.038 0.000 0.752 173 L CB -0.205 41.887 42.059 0.055 0.000 0.899 173 L HN 0.178 nan 8.230 nan 0.000 0.433 174 Q N -0.914 118.904 119.800 0.030 0.000 2.364 174 Q HA -0.150 4.189 4.340 -0.000 0.000 0.207 174 Q C 1.770 177.783 176.000 0.023 0.000 0.970 174 Q CA 0.980 56.798 55.803 0.026 0.000 0.888 174 Q CB -0.060 28.692 28.738 0.024 0.000 0.951 174 Q HN 0.521 nan 8.270 nan 0.000 0.469 175 R N -0.532 119.980 120.500 0.021 0.000 2.317 175 R HA 0.192 4.532 4.340 -0.000 0.000 0.208 175 R C 0.309 176.620 176.300 0.018 0.000 0.914 175 R CA 0.044 56.155 56.100 0.017 0.000 1.060 175 R CB 0.298 30.605 30.300 0.013 0.000 1.015 175 R HN 0.185 nan 8.270 nan 0.000 0.498 176 M N 0.577 120.191 119.600 0.023 0.000 2.409 176 M HA 0.195 4.675 4.480 -0.000 0.000 0.329 176 M C 0.560 176.883 176.300 0.039 0.000 1.180 176 M CA -0.590 54.726 55.300 0.028 0.000 1.053 176 M CB 1.657 34.276 32.600 0.031 0.000 1.586 176 M HN -0.019 nan 8.290 nan 0.000 0.461 177 T N -2.870 111.709 114.554 0.042 0.000 2.788 177 T HA 0.139 4.489 4.350 -0.000 0.000 0.287 177 T C 0.504 175.257 174.700 0.088 0.000 1.007 177 T CA -0.708 61.423 62.100 0.052 0.000 1.005 177 T CB 0.690 69.582 68.868 0.041 0.000 1.012 177 T HN 0.566 nan 8.240 nan 0.000 0.530 178 D N 0.530 120.997 120.400 0.111 0.000 2.144 178 D HA -0.060 4.580 4.640 -0.000 0.000 0.199 178 D C 1.992 178.435 176.300 0.238 0.000 0.984 178 D CA 1.230 55.355 54.000 0.208 0.000 0.834 178 D CB -0.223 40.706 40.800 0.215 0.000 0.955 178 D HN 0.707 nan 8.370 nan 0.000 0.465 179 E N 0.701 120.972 120.200 0.117 0.000 2.110 179 E HA -0.134 4.215 4.350 -0.000 0.000 0.193 179 E C 1.959 178.616 176.600 0.095 0.000 0.988 179 E CA 0.830 57.266 56.400 0.060 0.000 0.804 179 E CB -0.135 29.570 29.700 0.008 0.000 0.745 179 E HN 0.417 nan 8.360 nan 0.000 0.458 180 E N -0.179 120.071 120.200 0.082 0.000 2.106 180 E HA -0.108 4.241 4.350 -0.000 0.000 0.192 180 E C 1.966 178.612 176.600 0.078 0.000 0.984 180 E CA 0.878 57.313 56.400 0.058 0.000 0.806 180 E CB 0.108 29.828 29.700 0.032 0.000 0.750 180 E HN 0.060 nan 8.360 nan 0.000 0.458 181 V N 0.603 120.603 119.914 0.144 0.000 2.427 181 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 181 V C 1.945 178.175 176.094 0.227 0.000 1.051 181 V CA 1.645 64.049 62.300 0.174 0.000 1.048 181 V CB -0.513 31.446 31.823 0.226 0.000 0.666 181 V HN 0.336 nan 8.190 nan 0.000 0.456 182 Y N 1.926 122.296 120.300 0.116 0.000 2.224 182 Y HA -0.137 4.412 4.550 -0.000 0.000 0.289 182 Y C 2.333 178.186 175.900 -0.078 0.000 1.146 182 Y CA 1.670 59.697 58.100 -0.122 0.000 1.182 182 Y CB -0.664 37.524 38.460 -0.452 0.000 0.983 182 Y HN 0.221 nan 8.280 nan 0.000 0.524 183 G N -0.773 108.066 108.800 0.065 0.000 2.422 183 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 183 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 183 G C 1.644 176.479 174.900 -0.108 0.000 1.146 183 G CA 1.305 46.399 45.100 -0.011 0.000 0.769 183 G HN 0.369 nan 8.290 nan 0.000 0.547 184 V N 1.269 121.099 119.914 -0.140 0.000 2.379 184 V HA -0.041 4.079 4.120 -0.000 0.000 0.245 184 V C 3.273 179.148 176.094 -0.366 0.000 1.044 184 V CA 1.774 63.897 62.300 -0.295 0.000 1.036 184 V CB -0.621 31.019 31.823 -0.305 0.000 0.664 184 V HN 0.457 nan 8.190 nan 0.000 0.453 185 A N -0.111 122.580 122.820 -0.215 0.000 1.933 185 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 185 A C 2.343 179.804 177.584 -0.205 0.000 1.175 185 A CA 2.183 54.131 52.037 -0.149 0.000 0.628 185 A CB -0.468 18.449 19.000 -0.138 0.000 0.814 185 A HN 0.517 nan 8.150 nan 0.000 0.444 186 K N -1.586 118.626 120.400 -0.313 0.000 2.057 186 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 186 K C 1.818 178.388 176.600 -0.050 0.000 1.049 186 K CA 1.645 57.798 56.287 -0.224 0.000 0.931 186 K CB -0.329 32.050 32.500 -0.201 0.000 0.714 186 K HN 0.390 nan 8.250 nan 0.000 0.440 187 F N 0.747 120.592 119.950 -0.175 0.000 2.134 187 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 187 F C 1.699 177.507 175.800 0.014 0.000 1.097 187 F CA 1.336 59.271 58.000 -0.108 0.000 1.264 187 F CB -0.312 38.583 39.000 -0.175 0.000 1.001 187 F HN 0.058 nan 8.300 nan 0.000 0.479 188 Y N 0.244 120.507 120.300 -0.061 0.000 2.274 188 Y HA -0.024 4.526 4.550 -0.000 0.000 0.290 188 Y C 2.569 178.368 175.900 -0.167 0.000 1.145 188 Y CA 0.491 58.503 58.100 -0.147 0.000 1.203 188 Y CB -1.582 36.854 38.460 -0.040 0.000 0.984 188 Y HN 0.163 nan 8.280 nan 0.000 0.533 189 A N 0.007 122.849 122.820 0.037 0.000 2.066 189 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 189 A C 2.096 179.708 177.584 0.047 0.000 1.157 189 A CA 1.010 53.082 52.037 0.058 0.000 0.670 189 A CB -0.531 18.438 19.000 -0.051 0.000 0.804 189 A HN 0.387 nan 8.150 nan 0.000 0.453 190 N N 0.385 119.037 118.700 -0.079 0.000 2.192 190 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 190 N C 1.571 177.031 175.510 -0.084 0.000 1.013 190 N CA 1.046 54.041 53.050 -0.091 0.000 0.863 190 N CB -0.364 38.013 38.487 -0.184 0.000 0.990 190 N HN 0.364 nan 8.380 nan 0.000 0.430 191 R N 0.335 120.732 120.500 -0.171 0.000 2.170 191 R HA -0.117 4.222 4.340 -0.000 0.000 0.242 191 R C 1.591 177.786 176.300 -0.175 0.000 1.145 191 R CA 0.803 56.769 56.100 -0.224 0.000 0.984 191 R CB -0.822 29.264 30.300 -0.358 0.000 0.869 191 R HN 0.475 nan 8.270 nan 0.000 0.455 192 Y N 0.032 120.339 120.300 0.011 0.000 2.509 192 Y HA 0.018 4.568 4.550 -0.000 0.000 0.293 192 Y C 2.088 178.101 175.900 0.187 0.000 1.133 192 Y CA 0.841 59.028 58.100 0.145 0.000 1.283 192 Y CB -0.117 38.395 38.460 0.087 0.000 1.001 192 Y HN 0.038 nan 8.280 nan 0.000 0.555 193 A N -0.630 122.309 122.820 0.200 0.000 2.307 193 A HA 0.055 4.375 4.320 -0.000 0.000 0.218 193 A C 1.873 179.495 177.584 0.063 0.000 1.228 193 A CA 0.132 52.251 52.037 0.136 0.000 0.857 193 A CB -0.201 18.849 19.000 0.085 0.000 0.897 193 A HN 0.161 nan 8.150 nan 0.000 0.495 194 E N -0.111 120.110 120.200 0.036 0.000 2.058 194 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 194 E C 1.890 178.455 176.600 -0.058 0.000 0.997 194 E CA 1.316 57.718 56.400 0.003 0.000 0.801 194 E CB -0.360 29.354 29.700 0.023 0.000 0.746 194 E HN 0.591 nan 8.360 nan 0.000 0.450 195 L N 0.927 122.036 121.223 -0.190 0.000 2.017 195 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 195 L C 2.242 178.981 176.870 -0.219 0.000 1.073 195 L CA 2.354 56.900 54.840 -0.490 0.000 0.745 195 L CB -0.911 40.716 42.059 -0.721 0.000 0.894 195 L HN 0.051 nan 8.230 nan 0.000 0.432 196 A N -0.437 122.344 122.820 -0.066 0.000 1.883 196 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 196 A C 2.328 179.897 177.584 -0.025 0.000 1.186 196 A CA 2.274 54.299 52.037 -0.020 0.000 0.624 196 A CB -0.605 18.416 19.000 0.035 0.000 0.822 196 A HN 0.565 nan 8.150 nan 0.000 0.444 197 K N -1.069 119.321 120.400 -0.016 0.000 2.057 197 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 197 K C 2.110 178.701 176.600 -0.014 0.000 1.049 197 K CA 1.706 57.988 56.287 -0.008 0.000 0.931 197 K CB -0.432 32.069 32.500 0.002 0.000 0.714 197 K HN 0.479 nan 8.250 nan 0.000 0.440 198 T N 1.065 115.603 114.554 -0.027 0.000 2.746 198 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 198 T C 2.025 176.711 174.700 -0.023 0.000 1.039 198 T CA 1.059 63.150 62.100 -0.014 0.000 1.142 198 T CB -0.147 68.721 68.868 0.000 0.000 0.866 198 T HN -0.053 nan 8.240 nan 0.000 0.444 199 V N 1.170 121.052 119.914 -0.052 0.000 2.358 199 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 199 V C 2.616 178.698 176.094 -0.019 0.000 1.047 199 V CA 1.639 63.915 62.300 -0.041 0.000 1.035 199 V CB -0.525 31.263 31.823 -0.060 0.000 0.658 199 V HN 0.322 nan 8.190 nan 0.000 0.452 200 R N -0.034 120.457 120.500 -0.016 0.000 2.081 200 R HA -0.209 4.130 4.340 -0.000 0.000 0.235 200 R C 2.376 178.674 176.300 -0.002 0.000 1.131 200 R CA 1.980 58.076 56.100 -0.006 0.000 0.960 200 R CB -0.240 30.058 30.300 -0.003 0.000 0.856 200 R HN 0.667 nan 8.270 nan 0.000 0.436 201 E N -0.902 119.297 120.200 -0.001 0.000 2.077 201 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 201 E C 1.732 178.334 176.600 0.004 0.000 0.989 201 E CA 1.306 57.708 56.400 0.003 0.000 0.800 201 E CB -0.260 29.443 29.700 0.006 0.000 0.746 201 E HN 0.526 nan 8.360 nan 0.000 0.452 202 G N 0.468 109.270 108.800 0.003 0.000 2.470 202 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.220 202 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.220 202 G C 1.340 176.242 174.900 0.003 0.000 1.121 202 G CA 0.528 45.631 45.100 0.005 0.000 0.766 202 G HN 0.232 nan 8.290 nan 0.000 0.553 203 M N 0.359 119.959 119.600 0.001 0.000 2.494 203 M HA 0.267 4.747 4.480 -0.000 0.000 0.232 203 M C 1.539 177.840 176.300 0.002 0.000 1.137 203 M CA 0.516 55.816 55.300 0.001 0.000 1.012 203 M CB 0.631 33.231 32.600 -0.001 0.000 1.567 203 M HN 0.266 nan 8.290 nan 0.000 0.486 204 G N 1.499 110.301 108.800 0.003 0.000 2.149 204 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.235 204 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.235 204 G C -0.297 174.605 174.900 0.003 0.000 1.018 204 G CA -0.129 44.973 45.100 0.003 0.000 0.728 204 G HN 0.425 nan 8.290 nan 0.000 0.508 205 L N -0.861 120.364 121.223 0.003 0.000 2.283 205 L HA 0.602 4.942 4.340 -0.000 0.000 0.259 205 L C -2.114 174.758 176.870 0.004 0.000 1.027 205 L CA -2.809 52.033 54.840 0.003 0.000 0.828 205 L CB 1.811 43.872 42.059 0.003 0.000 1.380 205 L HN -0.178 nan 8.230 nan 0.000 0.425 206 P HA -0.011 nan 4.420 nan 0.000 0.265 206 P C -0.712 176.592 177.300 0.006 0.000 1.187 206 P CA -0.100 63.003 63.100 0.006 0.000 0.766 206 P CB 0.525 32.229 31.700 0.007 0.000 0.820 207 A N 2.547 125.371 122.820 0.007 0.000 3.051 207 A HA 0.357 4.677 4.320 -0.000 0.000 0.257 207 A C 0.683 178.272 177.584 0.009 0.000 1.785 207 A CA 0.223 52.264 52.037 0.007 0.000 1.420 207 A CB -1.279 17.725 19.000 0.008 0.000 1.063 207 A HN 0.570 nan 8.150 nan 0.000 0.630 208 T N -2.972 111.587 114.554 0.009 0.000 2.888 208 T HA 0.738 5.088 4.350 -0.000 0.000 0.288 208 T C -0.575 174.133 174.700 0.013 0.000 1.063 208 T CA -0.775 61.332 62.100 0.012 0.000 1.010 208 T CB 1.699 70.574 68.868 0.012 0.000 1.214 208 T HN 0.710 nan 8.240 nan 0.000 0.533 209 V N 0.400 120.325 119.914 0.017 0.000 3.049 209 V HA 0.606 4.726 4.120 -0.000 0.000 0.309 209 V C -1.443 174.663 176.094 0.021 0.000 1.148 209 V CA -1.332 60.980 62.300 0.020 0.000 0.990 209 V CB 2.073 33.913 31.823 0.029 0.000 1.039 209 V HN 0.975 nan 8.190 nan 0.000 0.430 210 L N 4.032 125.267 121.223 0.021 0.000 2.312 210 L HA 0.486 4.826 4.340 -0.000 0.000 0.281 210 L C 1.445 178.329 176.870 0.024 0.000 1.070 210 L CA -0.189 54.663 54.840 0.020 0.000 0.805 210 L CB 1.503 43.571 42.059 0.016 0.000 1.174 210 L HN 0.920 nan 8.230 nan 0.000 0.434 211 E N 0.896 121.110 120.200 0.024 0.000 2.472 211 E HA -0.157 4.193 4.350 -0.000 0.000 0.200 211 E C 0.306 176.924 176.600 0.030 0.000 1.046 211 E CA 1.020 57.437 56.400 0.028 0.000 0.871 211 E CB -0.083 29.633 29.700 0.028 0.000 0.806 211 E HN 0.712 nan 8.360 nan 0.000 0.533 212 N N 0.425 119.140 118.700 0.026 0.000 2.204 212 N HA 0.063 4.803 4.740 -0.000 0.000 0.219 212 N C -0.760 174.762 175.510 0.021 0.000 1.151 212 N CA -0.209 52.856 53.050 0.025 0.000 0.867 212 N CB 0.610 39.108 38.487 0.020 0.000 1.043 212 N HN 0.036 nan 8.380 nan 0.000 0.516 213 E N 1.320 121.534 120.200 0.023 0.000 2.231 213 E HA 0.296 4.646 4.350 -0.000 0.000 0.277 213 E C -2.455 174.161 176.600 0.025 0.000 0.999 213 E CA -2.261 54.150 56.400 0.018 0.000 0.827 213 E CB 1.043 30.753 29.700 0.018 0.000 1.101 213 E HN -0.006 nan 8.360 nan 0.000 0.393 214 P HA 0.111 nan 4.420 nan 0.000 0.267 214 P C 0.480 177.797 177.300 0.029 0.000 1.205 214 P CA 0.339 63.441 63.100 0.004 0.000 0.765 214 P CB 0.354 32.029 31.700 -0.043 0.000 0.828 215 I N -0.902 119.707 120.570 0.066 0.000 4.774 215 I HA 0.370 4.540 4.170 -0.000 0.000 0.330 215 I C -0.578 175.600 176.117 0.101 0.000 1.287 215 I CA 0.017 61.388 61.300 0.119 0.000 1.311 215 I CB 0.549 38.660 38.000 0.185 0.000 1.315 215 I HN 0.077 nan 8.210 nan 0.000 0.459 216 Y N 2.714 122.948 120.300 -0.110 0.000 2.307 216 Y HA 0.453 5.003 4.550 -0.000 0.000 0.323 216 Y C 0.157 175.964 175.900 -0.156 0.000 1.100 216 Y CA -1.112 56.812 58.100 -0.293 0.000 1.140 216 Y CB 1.048 39.369 38.460 -0.232 0.000 1.159 216 Y HN 0.308 nan 8.280 nan 0.000 0.436 217 E N 4.306 124.021 120.200 -0.808 0.000 2.440 217 E HA -0.209 4.141 4.350 -0.000 0.000 0.246 217 E C 1.089 177.331 176.600 -0.597 0.000 1.165 217 E CA 1.962 57.884 56.400 -0.797 0.000 0.726 217 E CB -1.289 27.658 29.700 -1.254 0.000 1.271 217 E HN 1.521 nan 8.360 nan 0.000 0.397 218 G N -2.147 106.413 108.800 -0.400 0.000 2.205 218 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.261 218 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.261 218 G C 0.163 174.856 174.900 -0.344 0.000 0.980 218 G CA 0.126 45.000 45.100 -0.377 0.000 0.632 218 G HN 0.316 nan 8.290 nan 0.000 0.533 219 F N 2.354 122.248 119.950 -0.095 0.000 2.399 219 F HA 0.556 5.083 4.527 -0.000 0.000 0.342 219 F C 1.427 177.226 175.800 -0.001 0.000 1.106 219 F CA 0.239 58.242 58.000 0.005 0.000 1.196 219 F CB 1.208 40.293 39.000 0.142 0.000 1.163 219 F HN 0.192 nan 8.300 nan 0.000 0.547 220 T N 0.616 115.284 114.554 0.190 0.000 2.874 220 T HA 0.252 4.602 4.350 -0.000 0.000 0.281 220 T C 0.987 175.732 174.700 0.074 0.000 0.994 220 T CA -0.812 61.349 62.100 0.101 0.000 1.015 220 T CB 1.068 69.977 68.868 0.067 0.000 1.028 220 T HN 0.560 nan 8.240 nan 0.000 0.523 221 L N 1.714 122.964 121.223 0.045 0.000 2.013 221 L HA 0.036 4.376 4.340 -0.000 0.000 0.212 221 L C 2.792 179.647 176.870 -0.025 0.000 1.073 221 L CA 2.522 57.366 54.840 0.007 0.000 0.753 221 L CB -1.526 40.548 42.059 0.025 0.000 0.890 221 L HN 0.947 nan 8.230 nan 0.000 0.432 222 A N -0.723 122.104 122.820 0.012 0.000 1.883 222 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 222 A C 2.146 179.738 177.584 0.014 0.000 1.186 222 A CA 2.063 54.113 52.037 0.022 0.000 0.624 222 A CB -0.708 18.319 19.000 0.045 0.000 0.822 222 A HN 0.655 nan 8.150 nan 0.000 0.444 223 E N -0.521 119.705 120.200 0.043 0.000 2.150 223 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 223 E C 1.834 178.375 176.600 -0.099 0.000 0.985 223 E CA 0.962 57.407 56.400 0.075 0.000 0.814 223 E CB -0.249 29.602 29.700 0.252 0.000 0.752 223 E HN 0.712 nan 8.360 nan 0.000 0.466 224 I N 0.970 121.393 120.570 -0.244 0.000 2.315 224 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 224 I C 2.277 178.024 176.117 -0.617 0.000 1.117 224 I CA 0.928 61.803 61.300 -0.709 0.000 1.404 224 I CB -0.142 37.438 38.000 -0.700 0.000 1.071 224 I HN 0.099 nan 8.210 nan 0.000 0.419 225 I N 0.656 121.031 120.570 -0.325 0.000 2.226 225 I HA -0.306 3.863 4.170 -0.000 0.000 0.245 225 I C 2.031 178.025 176.117 -0.206 0.000 1.100 225 I CA 1.360 62.491 61.300 -0.283 0.000 1.374 225 I CB -0.500 37.344 38.000 -0.259 0.000 1.057 225 I HN 0.233 nan 8.210 nan 0.000 0.413 226 D N 0.956 121.310 120.400 -0.077 0.000 2.144 226 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 226 D C 2.189 178.525 176.300 0.059 0.000 0.984 226 D CA 1.557 55.617 54.000 0.101 0.000 0.834 226 D CB -0.490 40.391 40.800 0.135 0.000 0.955 226 D HN 0.405 nan 8.370 nan 0.000 0.465 227 G N 0.648 109.353 108.800 -0.159 0.000 2.421 227 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 227 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 227 G C 1.579 176.344 174.900 -0.225 0.000 1.171 227 G CA 0.283 45.263 45.100 -0.200 0.000 0.775 227 G HN 0.158 nan 8.290 nan 0.000 0.543 228 L N -0.432 120.549 121.223 -0.404 0.000 2.083 228 L HA 0.005 4.345 4.340 -0.000 0.000 0.209 228 L C 2.449 179.334 176.870 0.025 0.000 1.083 228 L CA 1.002 55.747 54.840 -0.159 0.000 0.752 228 L CB -1.131 40.839 42.059 -0.148 0.000 0.899 228 L HN 0.387 nan 8.230 nan 0.000 0.433 229 Y N 0.696 120.935 120.300 -0.102 0.000 2.165 229 Y HA -0.232 4.318 4.550 -0.000 0.000 0.286 229 Y C 2.449 178.372 175.900 0.039 0.000 1.155 229 Y CA 1.649 59.735 58.100 -0.024 0.000 1.164 229 Y CB -0.065 38.408 38.460 0.020 0.000 0.978 229 Y HN 0.210 nan 8.280 nan 0.000 0.513 230 E N -0.321 119.850 120.200 -0.049 0.000 2.110 230 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 230 E C 2.478 179.035 176.600 -0.071 0.000 0.988 230 E CA 1.354 57.682 56.400 -0.120 0.000 0.804 230 E CB -0.577 29.140 29.700 0.028 0.000 0.745 230 E HN 0.435 nan 8.360 nan 0.000 0.458 231 V N 1.413 121.334 119.914 0.013 0.000 2.358 231 V HA -0.208 3.911 4.120 -0.000 0.000 0.246 231 V C 2.523 178.625 176.094 0.013 0.000 1.047 231 V CA 1.163 63.488 62.300 0.041 0.000 1.035 231 V CB -0.468 31.414 31.823 0.099 0.000 0.658 231 V HN 0.191 nan 8.190 nan 0.000 0.452 232 L N -0.754 120.474 121.223 0.009 0.000 2.083 232 L HA -0.187 4.152 4.340 -0.000 0.000 0.209 232 L C 2.382 179.226 176.870 -0.043 0.000 1.083 232 L CA 1.413 56.267 54.840 0.023 0.000 0.752 232 L CB -0.450 41.653 42.059 0.073 0.000 0.899 232 L HN 0.313 nan 8.230 nan 0.000 0.433 233 L N -0.607 120.521 121.223 -0.158 0.000 2.083 233 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 233 L C 2.471 179.297 176.870 -0.075 0.000 1.083 233 L CA 1.291 56.030 54.840 -0.169 0.000 0.752 233 L CB -0.411 41.463 42.059 -0.308 0.000 0.899 233 L HN 0.320 nan 8.230 nan 0.000 0.433 234 E N -0.495 119.674 120.200 -0.052 0.000 2.072 234 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 234 E C 2.261 178.862 176.600 0.003 0.000 0.985 234 E CA 1.173 57.564 56.400 -0.015 0.000 0.801 234 E CB -0.053 29.647 29.700 0.000 0.000 0.750 234 E HN 0.226 nan 8.360 nan 0.000 0.452 235 V N 1.775 121.696 119.914 0.012 0.000 2.332 235 V HA -0.301 3.818 4.120 -0.000 0.000 0.248 235 V C 2.385 178.493 176.094 0.024 0.000 1.055 235 V CA 1.977 64.293 62.300 0.027 0.000 1.038 235 V CB -0.454 31.396 31.823 0.044 0.000 0.651 235 V HN 0.225 nan 8.190 nan 0.000 0.450 236 K N 0.444 120.853 120.400 0.016 0.000 2.026 236 K HA -0.253 4.067 4.320 -0.000 0.000 0.208 236 K C 2.322 178.930 176.600 0.013 0.000 1.048 236 K CA 1.970 58.267 56.287 0.017 0.000 0.929 236 K CB -0.195 32.312 32.500 0.010 0.000 0.713 236 K HN 0.391 nan 8.250 nan 0.000 0.439 237 K N 0.602 121.005 120.400 0.005 0.000 2.057 237 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 237 K C 2.028 178.636 176.600 0.014 0.000 1.049 237 K CA 1.338 57.630 56.287 0.008 0.000 0.931 237 K CB -0.006 32.495 32.500 0.001 0.000 0.714 237 K HN 0.191 nan 8.250 nan 0.000 0.440 238 L N -0.828 120.406 121.223 0.017 0.000 2.341 238 L HA 0.118 4.458 4.340 -0.000 0.000 0.214 238 L C 1.343 178.229 176.870 0.026 0.000 1.115 238 L CA 0.604 55.458 54.840 0.022 0.000 0.820 238 L CB -0.068 42.006 42.059 0.025 0.000 0.944 238 L HN 0.572 nan 8.230 nan 0.000 0.452 239 G N 1.422 110.238 108.800 0.026 0.000 2.143 239 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.248 239 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.248 239 G C 0.270 175.190 174.900 0.033 0.000 0.991 239 G CA 0.635 45.753 45.100 0.029 0.000 0.689 239 G HN 0.583 nan 8.290 nan 0.000 0.522 240 R N -2.061 118.460 120.500 0.034 0.000 2.752 240 R HA 0.673 5.013 4.340 -0.000 0.000 0.277 240 R C -0.476 175.848 176.300 0.039 0.000 1.024 240 R CA -1.332 54.791 56.100 0.038 0.000 0.866 240 R CB 0.442 30.766 30.300 0.040 0.000 1.278 240 R HN 0.171 nan 8.270 nan 0.000 0.473 241 L N 1.738 122.986 121.223 0.043 0.000 2.456 241 L HA 0.239 4.579 4.340 -0.000 0.000 0.272 241 L C -1.259 175.635 176.870 0.039 0.000 1.189 241 L CA -1.675 53.190 54.840 0.041 0.000 0.846 241 L CB 0.690 42.775 42.059 0.044 0.000 1.111 241 L HN 0.627 nan 8.230 nan 0.000 0.475 242 P HA -0.016 nan 4.420 nan 0.000 0.247 242 P C -0.229 177.090 177.300 0.032 0.000 1.225 242 P CA 0.521 63.640 63.100 0.032 0.000 0.768 242 P CB 0.041 31.759 31.700 0.030 0.000 1.020 243 V N -4.653 115.283 119.914 0.036 0.000 3.102 243 V HA 0.475 4.595 4.120 -0.000 0.000 0.312 243 V C 0.063 176.186 176.094 0.048 0.000 1.135 243 V CA -1.390 60.931 62.300 0.035 0.000 1.022 243 V CB 1.721 33.563 31.823 0.031 0.000 1.056 243 V HN -0.342 nan 8.190 nan 0.000 0.436 244 V N 2.449 122.388 119.914 0.042 0.000 2.617 244 V HA 0.108 4.228 4.120 -0.000 0.000 0.304 244 V C 0.482 176.652 176.094 0.127 0.000 1.040 244 V CA 0.653 63.000 62.300 0.078 0.000 1.149 244 V CB 0.288 32.120 31.823 0.016 0.000 0.914 244 V HN 1.043 nan 8.190 nan 0.000 0.487 245 N N 3.675 122.507 118.700 0.221 0.000 2.491 245 N HA 0.438 5.178 4.740 -0.000 0.000 0.274 245 N C -1.425 174.338 175.510 0.423 0.000 1.023 245 N CA -0.561 52.635 53.050 0.242 0.000 0.902 245 N CB 0.684 39.254 38.487 0.138 0.000 1.267 245 N HN 0.405 nan 8.380 nan 0.000 0.503 246 F N 1.695 121.719 119.950 0.124 0.000 2.432 246 F HA 0.610 5.137 4.527 -0.000 0.000 0.329 246 F C 0.720 176.613 175.800 0.155 0.000 1.076 246 F CA -0.966 57.138 58.000 0.174 0.000 1.018 246 F CB 1.636 40.864 39.000 0.382 0.000 1.201 246 F HN 0.367 nan 8.300 nan 0.000 0.489 247 A N 1.447 124.411 122.820 0.240 0.000 2.306 247 A HA 0.877 5.197 4.320 -0.000 0.000 0.314 247 A C -0.874 176.845 177.584 0.225 0.000 1.164 247 A CA -0.065 52.065 52.037 0.155 0.000 0.822 247 A CB 0.466 19.495 19.000 0.047 0.000 1.130 247 A HN 1.032 nan 8.150 nan 0.000 0.496 248 A N 0.610 123.516 122.820 0.144 0.000 2.572 248 A HA 0.915 5.235 4.320 -0.000 0.000 0.295 248 A C 0.271 177.898 177.584 0.071 0.000 1.072 248 A CA 0.298 52.409 52.037 0.123 0.000 0.691 248 A CB 1.087 20.082 19.000 -0.008 0.000 1.291 248 A HN 2.614 nan 8.150 nan 0.000 0.404 249 G N 0.211 109.053 108.800 0.069 0.000 1.800 249 G HA2 0.398 4.358 3.960 -0.000 0.000 0.054 249 G HA3 0.398 4.358 3.960 -0.000 0.000 0.054 249 G C 0.701 175.630 174.900 0.049 0.000 0.844 249 G CA 0.456 45.589 45.100 0.054 0.000 1.105 249 G HN 1.912 nan 8.290 nan 0.000 0.327 250 G N 0.682 109.506 108.800 0.041 0.000 3.820 250 G HA2 0.499 4.459 3.960 -0.000 0.000 0.293 250 G HA3 0.499 4.459 3.960 -0.000 0.000 0.293 250 G C 0.221 175.134 174.900 0.023 0.000 1.152 250 G CA 0.522 45.639 45.100 0.029 0.000 0.921 250 G HN 0.976 nan 8.290 nan 0.000 0.544 251 V N 1.417 121.348 119.914 0.029 0.000 2.434 251 V HA 0.316 4.436 4.120 -0.000 0.000 0.281 251 V C 1.152 177.250 176.094 0.007 0.000 1.005 251 V CA 1.088 63.397 62.300 0.015 0.000 1.089 251 V CB 0.663 32.498 31.823 0.020 0.000 0.978 251 V HN 0.420 nan 8.190 nan 0.000 0.474 252 A N 4.135 126.953 122.820 -0.004 0.000 2.340 252 A HA 0.413 4.733 4.320 -0.000 0.000 0.213 252 A C 0.890 178.462 177.584 -0.021 0.000 1.299 252 A CA 0.647 52.678 52.037 -0.010 0.000 0.994 252 A CB 0.538 19.535 19.000 -0.004 0.000 1.132 252 A HN 0.766 nan 8.150 nan 0.000 0.519 253 T N -4.743 109.799 114.554 -0.019 0.000 2.901 253 T HA 0.565 4.915 4.350 -0.000 0.000 0.293 253 T C -2.658 172.028 174.700 -0.024 0.000 1.084 253 T CA -1.588 60.499 62.100 -0.022 0.000 1.008 253 T CB 1.846 70.705 68.868 -0.016 0.000 1.170 253 T HN -0.177 nan 8.240 nan 0.000 0.509 254 P HA 0.044 nan 4.420 nan 0.000 0.217 254 P C 1.622 178.914 177.300 -0.012 0.000 1.150 254 P CA 1.349 64.436 63.100 -0.023 0.000 0.832 254 P CB -0.220 31.469 31.700 -0.019 0.000 0.787 255 A N -0.124 122.691 122.820 -0.008 0.000 1.933 255 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 255 A C 1.950 179.530 177.584 -0.005 0.000 1.175 255 A CA 1.911 53.946 52.037 -0.002 0.000 0.628 255 A CB -1.322 17.676 19.000 -0.002 0.000 0.814 255 A HN 0.087 nan 8.150 nan 0.000 0.444 256 D N 0.255 120.648 120.400 -0.012 0.000 2.097 256 D HA -0.075 4.565 4.640 -0.000 0.000 0.195 256 D C 2.261 178.547 176.300 -0.024 0.000 0.989 256 D CA 1.595 55.586 54.000 -0.014 0.000 0.827 256 D CB -0.490 40.303 40.800 -0.012 0.000 0.966 256 D HN 0.419 nan 8.370 nan 0.000 0.456 257 A N 1.114 123.915 122.820 -0.030 0.000 1.902 257 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 257 A C 2.325 179.878 177.584 -0.053 0.000 1.181 257 A CA 2.303 54.309 52.037 -0.052 0.000 0.623 257 A CB -0.742 18.221 19.000 -0.062 0.000 0.818 257 A HN 0.239 nan 8.150 nan 0.000 0.443 258 A N -0.633 122.181 122.820 -0.010 0.000 1.933 258 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 258 A C 2.124 179.711 177.584 0.005 0.000 1.175 258 A CA 1.689 53.752 52.037 0.042 0.000 0.628 258 A CB -0.566 18.480 19.000 0.076 0.000 0.814 258 A HN 0.686 nan 8.150 nan 0.000 0.444 259 L N -0.996 120.219 121.223 -0.013 0.000 2.017 259 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 259 L C 2.290 179.125 176.870 -0.059 0.000 1.073 259 L CA 2.002 56.829 54.840 -0.021 0.000 0.745 259 L CB -0.471 41.578 42.059 -0.015 0.000 0.894 259 L HN 0.273 nan 8.230 nan 0.000 0.432 260 M N -1.219 118.336 119.600 -0.074 0.000 2.159 260 M HA -0.174 4.306 4.480 -0.000 0.000 0.263 260 M C 2.163 178.358 176.300 -0.175 0.000 1.063 260 M CA 1.546 56.789 55.300 -0.095 0.000 1.110 260 M CB -1.185 31.367 32.600 -0.080 0.000 1.374 260 M HN 0.290 nan 8.290 nan 0.000 0.411 261 M N -0.240 119.196 119.600 -0.274 0.000 2.175 261 M HA -0.149 4.331 4.480 -0.000 0.000 0.264 261 M C 1.990 177.956 176.300 -0.556 0.000 1.063 261 M CA 1.470 56.436 55.300 -0.557 0.000 1.119 261 M CB -1.395 30.648 32.600 -0.928 0.000 1.377 261 M HN 0.393 nan 8.290 nan 0.000 0.415 262 Q N -0.181 119.447 119.800 -0.286 0.000 2.291 262 Q HA -0.009 4.330 4.340 -0.000 0.000 0.205 262 Q C 1.873 177.828 176.000 -0.075 0.000 0.970 262 Q CA 0.742 56.488 55.803 -0.096 0.000 0.876 262 Q CB -0.036 28.719 28.738 0.030 0.000 0.935 262 Q HN 0.494 nan 8.270 nan 0.000 0.455 263 L N -1.010 120.158 121.223 -0.091 0.000 2.599 263 L HA 0.078 4.418 4.340 -0.000 0.000 0.230 263 L C 1.116 177.952 176.870 -0.055 0.000 1.141 263 L CA 0.559 55.367 54.840 -0.053 0.000 0.877 263 L CB 0.158 42.192 42.059 -0.040 0.000 1.009 263 L HN 0.412 nan 8.230 nan 0.000 0.447 264 G N -1.318 107.422 108.800 -0.100 0.000 2.184 264 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.206 264 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.206 264 G C 0.309 175.163 174.900 -0.077 0.000 0.995 264 G CA 0.020 45.076 45.100 -0.074 0.000 0.651 264 G HN 0.250 nan 8.290 nan 0.000 0.511 265 S N 0.876 116.507 115.700 -0.115 0.000 2.568 265 S HA 0.337 4.806 4.470 -0.000 0.000 0.282 265 S C 0.836 175.347 174.600 -0.148 0.000 1.338 265 S CA 0.153 58.291 58.200 -0.104 0.000 1.045 265 S CB 0.997 64.114 63.200 -0.138 0.000 0.873 265 S HN 0.269 nan 8.310 nan 0.000 0.516 266 D N 0.793 121.137 120.400 -0.093 0.000 2.348 266 D HA 0.255 4.895 4.640 -0.000 0.000 0.211 266 D C 0.957 176.991 176.300 -0.444 0.000 0.998 266 D CA 0.555 54.520 54.000 -0.058 0.000 0.873 266 D CB 0.305 41.207 40.800 0.170 0.000 0.925 266 D HN 0.665 nan 8.370 nan 0.000 0.524 267 G N -0.476 107.713 108.800 -1.019 0.000 2.340 267 G HA2 0.429 4.389 3.960 -0.000 0.000 0.299 267 G HA3 0.429 4.389 3.960 -0.000 0.000 0.299 267 G C -1.672 172.519 174.900 -1.182 0.000 1.291 267 G CA -0.171 43.989 45.100 -1.567 0.000 0.841 267 G HN 0.169 nan 8.290 nan 0.000 0.500 268 V N -2.886 116.587 119.914 -0.735 0.000 3.049 268 V HA 0.904 5.023 4.120 -0.000 0.000 0.309 268 V C -1.354 174.778 176.094 0.062 0.000 1.148 268 V CA -1.300 60.914 62.300 -0.144 0.000 0.990 268 V CB 1.817 33.575 31.823 -0.109 0.000 1.039 268 V HN 0.749 nan 8.190 nan 0.000 0.430 269 F N 1.771 121.802 119.950 0.135 0.000 2.443 269 F HA 0.822 5.349 4.527 -0.000 0.000 0.335 269 F C 0.090 175.928 175.800 0.064 0.000 1.104 269 F CA -0.645 57.435 58.000 0.134 0.000 1.013 269 F CB 2.232 41.312 39.000 0.134 0.000 1.136 269 F HN 0.433 nan 8.300 nan 0.000 0.470 270 V N 3.134 123.169 119.914 0.202 0.000 2.483 270 V HA 0.559 4.679 4.120 -0.000 0.000 0.297 270 V C 0.250 176.430 176.094 0.143 0.000 1.027 270 V CA -0.348 62.024 62.300 0.120 0.000 0.855 270 V CB 1.111 32.953 31.823 0.031 0.000 0.995 270 V HN 0.955 nan 8.190 nan 0.000 0.424 271 G N 2.381 111.260 108.800 0.131 0.000 2.598 271 G HA2 0.049 4.008 3.960 -0.000 0.000 0.225 271 G HA3 0.049 4.008 3.960 -0.000 0.000 0.225 271 G C 1.294 176.277 174.900 0.138 0.000 1.631 271 G CA 0.959 46.145 45.100 0.143 0.000 0.821 271 G HN 0.580 nan 8.290 nan 0.000 0.610 272 S N 1.071 116.831 115.700 0.099 0.000 2.414 272 S HA 0.025 4.495 4.470 -0.000 0.000 0.227 272 S C 2.402 177.035 174.600 0.056 0.000 1.022 272 S CA 0.982 59.236 58.200 0.090 0.000 0.958 272 S CB -0.391 62.847 63.200 0.064 0.000 0.797 272 S HN 0.538 nan 8.310 nan 0.000 0.493 273 G N 1.577 110.394 108.800 0.028 0.000 2.499 273 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.221 273 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.221 273 G C 1.207 176.069 174.900 -0.064 0.000 1.109 273 G CA 0.773 45.867 45.100 -0.010 0.000 0.749 273 G HN 0.502 nan 8.290 nan 0.000 0.568 274 I N -1.426 119.070 120.570 -0.123 0.000 2.681 274 I HA 0.175 4.345 4.170 -0.000 0.000 0.247 274 I C 1.720 177.606 176.117 -0.384 0.000 1.091 274 I CA 0.237 61.343 61.300 -0.323 0.000 1.442 274 I CB 0.029 37.696 38.000 -0.556 0.000 1.219 274 I HN 0.017 nan 8.210 nan 0.000 0.451 275 F N 1.287 121.245 119.950 0.014 0.000 2.811 275 F HA 0.084 4.611 4.527 0.000 0.000 0.301 275 F C 1.659 177.465 175.800 0.011 0.000 1.151 275 F CA 0.624 58.631 58.000 0.012 0.000 1.412 275 F CB -0.289 38.719 39.000 0.013 0.000 1.113 275 F HN -0.118 nan 8.300 nan 0.000 0.579 276 K N 0.039 120.508 120.400 0.115 0.000 2.440 276 K HA 0.173 4.492 4.320 -0.000 0.000 0.206 276 K C 0.659 177.282 176.600 0.037 0.000 1.025 276 K CA 0.052 56.387 56.287 0.079 0.000 1.135 276 K CB 0.302 32.842 32.500 0.066 0.000 0.856 276 K HN 0.196 nan 8.250 nan 0.000 0.502 277 S N -0.720 114.989 115.700 0.015 0.000 2.767 277 S HA 0.224 4.694 4.470 -0.000 0.000 0.300 277 S C 1.093 175.695 174.600 0.003 0.000 1.123 277 S CA -0.820 57.377 58.200 -0.005 0.000 0.992 277 S CB 2.060 65.237 63.200 -0.037 0.000 1.138 277 S HN 0.188 nan 8.310 nan 0.000 0.550 278 E N 0.682 120.880 120.200 -0.003 0.000 2.015 278 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 278 E C -0.267 176.334 176.600 0.002 0.000 0.991 278 E CA 0.881 57.283 56.400 0.003 0.000 0.802 278 E CB -0.070 29.630 29.700 0.000 0.000 0.759 278 E HN 0.657 nan 8.360 nan 0.000 0.447 279 N N 1.122 119.813 118.700 -0.014 0.000 2.936 279 N HA 0.148 4.888 4.740 -0.000 0.000 0.243 279 N C -2.279 173.202 175.510 -0.049 0.000 1.149 279 N CA -1.205 51.835 53.050 -0.017 0.000 0.914 279 N CB 1.401 39.879 38.487 -0.016 0.000 1.179 279 N HN 0.072 nan 8.380 nan 0.000 0.502 280 P HA -0.210 nan 4.420 nan 0.000 0.214 280 P C 1.812 179.012 177.300 -0.167 0.000 1.172 280 P CA 0.745 63.744 63.100 -0.168 0.000 0.925 280 P CB 0.390 32.047 31.700 -0.072 0.000 0.793 281 L N 0.119 121.304 121.223 -0.064 0.000 1.990 281 L HA -0.213 4.127 4.340 -0.000 0.000 0.213 281 L C 2.282 179.123 176.870 -0.049 0.000 1.072 281 L CA 2.044 56.861 54.840 -0.039 0.000 0.755 281 L CB -1.543 40.522 42.059 0.009 0.000 0.889 281 L HN -0.015 nan 8.230 nan 0.000 0.432 282 E N -0.806 119.371 120.200 -0.038 0.000 2.051 282 E HA -0.323 4.027 4.350 -0.000 0.000 0.192 282 E C 2.364 178.934 176.600 -0.050 0.000 0.991 282 E CA 1.245 57.625 56.400 -0.033 0.000 0.799 282 E CB -0.152 29.535 29.700 -0.023 0.000 0.748 282 E HN 0.428 nan 8.360 nan 0.000 0.449 283 R N 0.682 121.139 120.500 -0.072 0.000 2.083 283 R HA -0.120 4.220 4.340 -0.000 0.000 0.237 283 R C 2.078 178.316 176.300 -0.103 0.000 1.137 283 R CA 1.904 57.953 56.100 -0.086 0.000 0.951 283 R CB -0.802 29.433 30.300 -0.109 0.000 0.851 283 R HN 0.214 nan 8.270 nan 0.000 0.434 284 A N 0.359 123.095 122.820 -0.139 0.000 1.902 284 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 284 A C 2.250 179.784 177.584 -0.083 0.000 1.181 284 A CA 1.774 53.728 52.037 -0.138 0.000 0.623 284 A CB -0.597 18.300 19.000 -0.170 0.000 0.818 284 A HN 0.390 nan 8.150 nan 0.000 0.443 285 R N -0.079 120.387 120.500 -0.057 0.000 2.096 285 R HA -0.025 4.315 4.340 -0.000 0.000 0.235 285 R C 2.146 178.430 176.300 -0.027 0.000 1.127 285 R CA 1.772 57.855 56.100 -0.028 0.000 0.968 285 R CB -0.609 29.683 30.300 -0.013 0.000 0.861 285 R HN 0.407 nan 8.270 nan 0.000 0.440 286 A N 0.238 123.037 122.820 -0.035 0.000 1.930 286 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 286 A C 2.209 179.770 177.584 -0.038 0.000 1.175 286 A CA 1.385 53.405 52.037 -0.028 0.000 0.627 286 A CB -0.473 18.510 19.000 -0.029 0.000 0.815 286 A HN 0.366 nan 8.150 nan 0.000 0.443 287 I N -0.575 119.959 120.570 -0.059 0.000 2.315 287 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 287 I C 2.295 178.350 176.117 -0.103 0.000 1.117 287 I CA 0.789 62.045 61.300 -0.073 0.000 1.404 287 I CB -0.195 37.756 38.000 -0.082 0.000 1.071 287 I HN 0.143 nan 8.210 nan 0.000 0.419 288 V N 0.625 120.470 119.914 -0.114 0.000 2.295 288 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 288 V C 2.488 178.488 176.094 -0.156 0.000 1.049 288 V CA 1.723 63.908 62.300 -0.193 0.000 1.024 288 V CB -0.543 31.205 31.823 -0.124 0.000 0.648 288 V HN 0.382 nan 8.190 nan 0.000 0.447 289 E N 0.252 120.444 120.200 -0.013 0.000 2.106 289 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 289 E C 2.309 178.941 176.600 0.053 0.000 0.984 289 E CA 1.417 57.862 56.400 0.076 0.000 0.806 289 E CB -0.532 29.204 29.700 0.059 0.000 0.750 289 E HN 0.572 nan 8.360 nan 0.000 0.458 290 A N 0.618 123.442 122.820 0.007 0.000 1.969 290 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 290 A C 2.395 180.006 177.584 0.045 0.000 1.169 290 A CA 1.819 53.868 52.037 0.019 0.000 0.635 290 A CB -0.672 18.328 19.000 -0.000 0.000 0.810 290 A HN 0.219 nan 8.150 nan 0.000 0.445 291 T N -1.283 113.255 114.554 -0.027 0.000 2.777 291 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 291 T C 1.664 176.423 174.700 0.099 0.000 1.040 291 T CA 1.507 63.581 62.100 -0.044 0.000 1.141 291 T CB -0.383 68.346 68.868 -0.233 0.000 0.868 291 T HN 0.517 nan 8.240 nan 0.000 0.444 292 Y N 1.768 122.097 120.300 0.049 0.000 2.373 292 Y HA 0.128 4.678 4.550 -0.000 0.000 0.293 292 Y C 1.548 177.426 175.900 -0.037 0.000 1.129 292 Y CA 0.120 58.233 58.100 0.021 0.000 1.226 292 Y CB -0.090 38.365 38.460 -0.008 0.000 1.000 292 Y HN 0.212 nan 8.280 nan 0.000 0.549 293 N N -0.343 118.425 118.700 0.114 0.000 2.541 293 N HA 0.023 4.763 4.740 -0.000 0.000 0.297 293 N C 0.581 176.038 175.510 -0.088 0.000 1.503 293 N CA -0.091 52.925 53.050 -0.057 0.000 0.919 293 N CB -0.201 38.273 38.487 -0.023 0.000 1.305 293 N HN 0.446 nan 8.380 nan 0.000 0.501 294 Y N 0.830 121.121 120.300 -0.016 0.000 2.384 294 Y HA -0.081 4.469 4.550 -0.000 0.000 0.289 294 Y C 1.190 177.074 175.900 -0.025 0.000 1.152 294 Y CA 0.770 58.853 58.100 -0.029 0.000 1.258 294 Y CB -0.339 38.094 38.460 -0.044 0.000 0.979 294 Y HN -0.020 nan 8.280 nan 0.000 0.549 295 D N -0.527 119.612 120.400 -0.436 0.000 2.427 295 D HA 0.113 4.753 4.640 -0.000 0.000 0.224 295 D C -0.430 175.775 176.300 -0.158 0.000 1.157 295 D CA -0.112 53.732 54.000 -0.260 0.000 0.828 295 D CB 0.029 40.586 40.800 -0.406 0.000 0.974 295 D HN 0.140 nan 8.370 nan 0.000 0.498 296 K N 1.218 121.548 120.400 -0.118 0.000 2.562 296 K HA 0.344 4.664 4.320 -0.000 0.000 0.206 296 K C -1.966 174.612 176.600 -0.038 0.000 1.033 296 K CA -2.357 53.885 56.287 -0.075 0.000 1.029 296 K CB 1.914 34.367 32.500 -0.078 0.000 1.393 296 K HN -0.202 nan 8.250 nan 0.000 0.539 297 P HA -0.206 nan 4.420 nan 0.000 0.216 297 P C 0.332 177.624 177.300 -0.013 0.000 1.154 297 P CA 1.279 64.371 63.100 -0.013 0.000 0.865 297 P CB 0.404 32.097 31.700 -0.011 0.000 0.789 298 D N -1.305 119.085 120.400 -0.017 0.000 2.144 298 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 298 D C 1.901 178.193 176.300 -0.013 0.000 0.984 298 D CA 0.906 54.897 54.000 -0.015 0.000 0.834 298 D CB -0.595 40.195 40.800 -0.017 0.000 0.955 298 D HN 0.077 nan 8.370 nan 0.000 0.465 299 I N 0.410 120.970 120.570 -0.016 0.000 2.202 299 I HA -0.160 4.010 4.170 -0.000 0.000 0.242 299 I C 2.443 178.556 176.117 -0.005 0.000 1.091 299 I CA 0.632 61.925 61.300 -0.011 0.000 1.368 299 I CB -1.042 36.950 38.000 -0.013 0.000 1.058 299 I HN -0.060 nan 8.210 nan 0.000 0.410 300 V N 1.588 121.499 119.914 -0.004 0.000 2.332 300 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 300 V C 2.861 178.954 176.094 -0.003 0.000 1.055 300 V CA 1.891 64.192 62.300 0.001 0.000 1.038 300 V CB -1.243 30.584 31.823 0.006 0.000 0.651 300 V HN 0.452 nan 8.190 nan 0.000 0.450 301 A N -0.421 122.397 122.820 -0.004 0.000 1.877 301 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 301 A C 2.311 179.891 177.584 -0.006 0.000 1.186 301 A CA 1.958 53.992 52.037 -0.005 0.000 0.620 301 A CB -0.568 18.428 19.000 -0.006 0.000 0.822 301 A HN 0.617 nan 8.150 nan 0.000 0.443 302 E N 0.165 120.362 120.200 -0.006 0.000 2.049 302 E HA -0.195 4.155 4.350 -0.000 0.000 0.198 302 E C 1.913 178.509 176.600 -0.006 0.000 1.007 302 E CA 2.409 58.805 56.400 -0.006 0.000 0.809 302 E CB -0.272 29.425 29.700 -0.006 0.000 0.749 302 E HN 0.574 nan 8.360 nan 0.000 0.450 303 V N -1.351 118.560 119.914 -0.005 0.000 3.141 303 V HA -0.038 4.082 4.120 -0.000 0.000 0.265 303 V C 1.785 177.872 176.094 -0.010 0.000 1.126 303 V CA 1.642 63.938 62.300 -0.007 0.000 1.141 303 V CB 0.148 31.968 31.823 -0.005 0.000 0.743 303 V HN 0.079 nan 8.190 nan 0.000 0.492 304 S N -0.494 115.201 115.700 -0.009 0.000 2.478 304 S HA 0.173 4.643 4.470 -0.000 0.000 0.222 304 S C 0.856 175.450 174.600 -0.010 0.000 1.008 304 S CA 0.072 58.266 58.200 -0.011 0.000 0.928 304 S CB -0.178 63.017 63.200 -0.009 0.000 0.781 304 S HN 0.675 nan 8.310 nan 0.000 0.518 305 K N 2.851 123.246 120.400 -0.008 0.000 2.412 305 K HA 0.131 4.451 4.320 -0.000 0.000 0.281 305 K C -0.107 176.488 176.600 -0.007 0.000 1.027 305 K CA -0.071 56.212 56.287 -0.007 0.000 0.989 305 K CB 0.079 32.576 32.500 -0.006 0.000 0.935 305 K HN 0.098 nan 8.250 nan 0.000 0.475 306 N N 2.184 120.880 118.700 -0.007 0.000 2.740 306 N HA -0.220 4.520 4.740 -0.000 0.000 0.248 306 N C 0.197 175.702 175.510 -0.009 0.000 1.062 306 N CA 0.465 53.511 53.050 -0.007 0.000 0.704 306 N CB -0.968 37.516 38.487 -0.005 0.000 0.968 306 N HN 0.599 nan 8.380 nan 0.000 0.547 307 L N -0.637 120.579 121.223 -0.011 0.000 2.341 307 L HA 0.075 4.415 4.340 -0.000 0.000 0.214 307 L C 1.581 178.443 176.870 -0.014 0.000 1.115 307 L CA 1.054 55.885 54.840 -0.015 0.000 0.820 307 L CB -0.283 41.764 42.059 -0.020 0.000 0.944 307 L HN 0.574 nan 8.230 nan 0.000 0.452 308 G N 0.308 109.102 108.800 -0.010 0.000 2.660 308 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.247 308 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.247 308 G C -0.518 174.377 174.900 -0.008 0.000 1.328 308 G CA -0.768 44.327 45.100 -0.008 0.000 0.884 308 G HN 0.193 nan 8.290 nan 0.000 0.531 309 E N 0.141 120.338 120.200 -0.005 0.000 2.398 309 E HA 0.456 4.806 4.350 -0.000 0.000 0.263 309 E C 0.901 177.496 176.600 -0.008 0.000 1.046 309 E CA 0.348 56.745 56.400 -0.004 0.000 0.908 309 E CB 1.013 30.712 29.700 -0.000 0.000 0.963 309 E HN 0.972 nan 8.360 nan 0.000 0.431 310 A N 2.706 125.522 122.820 -0.007 0.000 2.624 310 A HA 0.618 4.938 4.320 -0.000 0.000 0.267 310 A C 0.005 177.588 177.584 -0.002 0.000 1.282 310 A CA -0.720 51.311 52.037 -0.010 0.000 0.934 310 A CB 0.542 19.536 19.000 -0.011 0.000 1.510 310 A HN 0.713 nan 8.150 nan 0.000 0.477 311 M N -1.951 117.649 119.600 -0.001 0.000 2.363 311 M HA 0.845 5.325 4.480 -0.000 0.000 0.280 311 M C -0.456 175.848 176.300 0.007 0.000 1.182 311 M CA -0.265 55.039 55.300 0.007 0.000 0.974 311 M CB 0.814 33.422 32.600 0.013 0.000 1.452 311 M HN 0.417 nan 8.290 nan 0.000 0.507 312 K N -1.310 119.095 120.400 0.010 0.000 2.367 312 K HA 0.932 5.252 4.320 -0.000 0.000 0.272 312 K C -1.097 175.510 176.600 0.010 0.000 1.046 312 K CA 0.086 56.378 56.287 0.008 0.000 0.895 312 K CB 2.297 34.801 32.500 0.007 0.000 1.512 312 K HN 1.138 nan 8.250 nan 0.000 0.433 313 G N 0.000 108.805 108.800 0.009 0.000 5.446 313 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 313 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 313 G CA 0.000 45.106 45.100 0.009 0.000 0.502 313 G HN 0.000 nan 8.290 nan 0.000 0.925