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 2jl3_1_B DATA FIRST_RESID 3 DATA SEQUENCE ADKLPHTKVT LVAPPQVHPH EQATKSGPKV VEFTMTIEEK KMVIDDKGTT DATA SEQUENCE LQAMTFNGSM PGPTLVVHEG DYVQLTLVNP ATNAMPHNVD FHGATGALGG DATA SEQUENCE AKLTNVNPGE QATLRFKADR SGTFVYHCAP EGMVPWHVVS GMSGTLMVLP DATA SEQUENCE RDGLKDPQGK PLHYDRAYTI GEFDLYIPKG PDGKYKDYAT LAESYGDTVQ DATA SEQUENCE VMRTLTPSHI VFNGKVGALT GANALTAKVG ETVLLIHSQA NRDTRPHLIG DATA SEQUENCE GFGDWVWETG KFANPPQRDL ETWFIRGGSA GAALYTFKQP GVYAYLNHNL DATA SEQUENCE IEAFELGAAG HIKVEGKWND DLMKQIKAPA PIP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.385 177.584 -0.332 0.000 1.274 3 A CA 0.000 51.651 52.037 -0.644 0.000 0.836 3 A CB 0.000 18.315 19.000 -1.142 0.000 0.831 4 D N 0.961 121.249 120.400 -0.187 0.000 2.310 4 D HA 0.080 4.720 4.640 -0.000 0.000 0.212 4 D C 1.832 178.105 176.300 -0.045 0.000 0.965 4 D CA 1.692 55.645 54.000 -0.078 0.000 0.879 4 D CB 0.027 40.790 40.800 -0.062 0.000 0.921 4 D HN 0.666 nan 8.370 nan 0.000 0.510 5 K N 0.203 120.567 120.400 -0.060 0.000 2.404 5 K HA 0.191 4.511 4.320 -0.000 0.000 0.194 5 K C 1.090 177.677 176.600 -0.021 0.000 1.023 5 K CA 0.095 56.361 56.287 -0.035 0.000 1.094 5 K CB -0.335 nan 32.500 nan 0.000 0.841 5 K HN 0.128 nan 8.250 nan 0.000 0.523 6 L N 1.265 122.471 121.223 -0.029 0.000 2.379 6 L HA 0.372 4.712 4.340 -0.000 0.000 0.269 6 L C -2.238 174.675 176.870 0.071 0.000 1.084 6 L CA -2.398 52.436 54.840 -0.009 0.000 0.802 6 L CB 1.528 43.548 42.059 -0.065 0.000 1.175 6 L HN 0.070 nan 8.230 nan 0.000 0.448 7 P HA 0.101 nan 4.420 nan 0.000 0.269 7 P C -1.022 176.359 177.300 0.135 0.000 1.209 7 P CA 0.104 63.258 63.100 0.090 0.000 0.776 7 P CB 0.358 32.074 31.700 0.028 0.000 0.876 8 H N -0.394 118.637 119.070 -0.065 0.000 2.533 8 H HA 0.554 5.110 4.556 -0.000 0.000 0.343 8 H C -0.097 175.181 175.328 -0.083 0.000 1.160 8 H CA -0.497 55.504 56.048 -0.078 0.000 1.218 8 H CB 2.054 31.766 29.762 -0.083 0.000 1.566 8 H HN 0.320 nan 8.280 nan 0.000 0.522 9 T N 0.233 114.778 114.554 -0.015 0.000 2.900 9 T HA 0.544 4.894 4.350 -0.000 0.000 0.303 9 T C -1.185 173.426 174.700 -0.148 0.000 1.142 9 T CA -0.829 61.229 62.100 -0.069 0.000 1.007 9 T CB 1.231 70.049 68.868 -0.084 0.000 1.156 9 T HN 0.737 nan 8.240 nan 0.000 0.490 10 K N 2.357 122.666 120.400 -0.152 0.000 2.274 10 K HA 0.800 5.120 4.320 -0.000 0.000 0.262 10 K C -0.821 175.622 176.600 -0.261 0.000 0.961 10 K CA -0.635 55.527 56.287 -0.208 0.000 0.833 10 K CB 1.511 nan 32.500 nan 0.000 1.102 10 K HN 0.643 nan 8.250 nan 0.000 0.436 11 V N 2.324 121.980 119.914 -0.429 0.000 2.459 11 V HA 0.481 4.601 4.120 -0.000 0.000 0.295 11 V C 0.222 176.161 176.094 -0.259 0.000 1.029 11 V CA -0.721 61.324 62.300 -0.425 0.000 0.874 11 V CB 2.041 33.407 31.823 -0.762 0.000 0.985 11 V HN 0.929 nan 8.190 nan 0.000 0.438 12 T N 6.540 121.005 114.554 -0.148 0.000 2.743 12 T HA 0.531 4.881 4.350 -0.000 0.000 0.293 12 T C -0.026 174.678 174.700 0.007 0.000 0.945 12 T CA -0.125 61.951 62.100 -0.041 0.000 1.030 12 T CB 0.393 69.256 68.868 -0.007 0.000 0.912 12 T HN 0.320 nan 8.240 nan 0.000 0.483 13 L N 3.620 124.891 121.223 0.080 0.000 2.439 13 L HA 0.641 4.981 4.340 -0.000 0.000 0.261 13 L C 0.431 177.393 176.870 0.154 0.000 1.153 13 L CA -0.685 54.252 54.840 0.161 0.000 0.808 13 L CB 0.805 42.971 42.059 0.178 0.000 1.126 13 L HN 0.423 nan 8.230 nan 0.000 0.460 14 V N -0.719 119.309 119.914 0.189 0.000 2.960 14 V HA 0.857 4.977 4.120 -0.000 0.000 0.315 14 V C -0.055 176.119 176.094 0.133 0.000 1.087 14 V CA -1.004 61.384 62.300 0.147 0.000 0.982 14 V CB 1.631 33.544 31.823 0.150 0.000 1.039 14 V HN 0.816 nan 8.190 nan 0.000 0.437 15 A N 3.083 125.968 122.820 0.107 0.000 2.440 15 A HA 0.727 5.047 4.320 -0.000 0.000 0.251 15 A C -2.265 175.379 177.584 0.100 0.000 1.089 15 A CA -1.287 50.807 52.037 0.095 0.000 0.779 15 A CB -0.546 18.499 19.000 0.075 0.000 1.022 15 A HN 0.842 nan 8.150 nan 0.000 0.492 16 P HA 0.065 nan 4.420 nan 0.000 0.267 16 P C -1.813 175.544 177.300 0.094 0.000 1.201 16 P CA -0.625 62.531 63.100 0.095 0.000 0.775 16 P CB 0.213 31.961 31.700 0.080 0.000 0.854 17 P HA 0.008 nan 4.420 nan 0.000 0.255 17 P C -0.120 177.324 177.300 0.240 0.000 1.248 17 P CA 0.598 63.791 63.100 0.156 0.000 0.807 17 P CB 0.433 32.209 31.700 0.127 0.000 1.150 18 Q N 0.228 120.142 119.800 0.190 0.000 2.471 18 Q HA 0.322 4.662 4.340 -0.000 0.000 0.223 18 Q C 0.020 176.078 176.000 0.097 0.000 1.045 18 Q CA -0.287 55.597 55.803 0.136 0.000 0.956 18 Q CB 0.852 29.660 28.738 0.117 0.000 1.249 18 Q HN -0.083 nan 8.270 nan 0.000 0.549 19 V N 1.134 121.086 119.914 0.063 0.000 2.656 19 V HA 0.158 4.278 4.120 -0.000 0.000 0.307 19 V C 0.075 176.224 176.094 0.091 0.000 1.051 19 V CA -1.004 61.324 62.300 0.047 0.000 0.893 19 V CB 1.557 33.377 31.823 -0.004 0.000 0.999 19 V HN 0.882 nan 8.190 nan 0.000 0.426 20 H N 3.544 122.714 119.070 0.167 0.000 3.016 20 H HA 0.113 4.669 4.556 -0.000 0.000 0.345 20 H C -2.588 172.904 175.328 0.272 0.000 1.066 20 H CA -1.343 54.815 56.048 0.184 0.000 1.390 20 H CB 0.212 30.081 29.762 0.179 0.000 1.344 20 H HN 0.321 nan 8.280 nan 0.000 0.605 21 P HA 0.065 nan 4.420 nan 0.000 0.268 21 P C -0.265 177.245 177.300 0.351 0.000 1.205 21 P CA 0.657 63.888 63.100 0.218 0.000 0.771 21 P CB 0.443 32.224 31.700 0.135 0.000 0.858 22 H N -0.890 118.250 119.070 0.117 0.000 3.003 22 H HA 0.416 4.972 4.556 -0.000 0.000 0.327 22 H C -1.240 174.146 175.328 0.097 0.000 1.353 22 H CA -0.876 55.257 56.048 0.143 0.000 1.142 22 H CB 0.864 30.699 29.762 0.120 0.000 1.864 22 H HN 0.328 nan 8.280 nan 0.000 0.529 23 E N 0.764 121.082 120.200 0.197 0.000 2.277 23 E HA 0.181 4.531 4.350 -0.000 0.000 0.274 23 E C 0.185 176.943 176.600 0.264 0.000 1.022 23 E CA -0.550 55.912 56.400 0.103 0.000 0.853 23 E CB 2.453 32.198 29.700 0.075 0.000 1.086 23 E HN 0.513 nan 8.360 nan 0.000 0.397 24 Q N 0.841 120.686 119.800 0.074 0.000 1.596 24 Q HA 0.207 4.547 4.340 -0.000 0.000 0.516 24 Q C 0.216 176.314 176.000 0.163 0.000 0.916 24 Q CA -0.081 55.776 55.803 0.090 0.000 0.888 24 Q CB -0.172 28.470 28.738 -0.159 0.000 1.242 24 Q HN 0.610 nan 8.270 nan 0.000 0.383 25 A N 0.876 123.708 122.820 0.021 0.000 2.540 25 A HA 0.240 4.560 4.320 -0.000 0.000 0.239 25 A C -0.041 177.522 177.584 -0.035 0.000 1.061 25 A CA 0.683 52.721 52.037 0.001 0.000 0.758 25 A CB 0.150 19.127 19.000 -0.038 0.000 0.991 25 A HN 0.309 nan 8.150 nan 0.000 0.502 26 T N 0.755 115.255 114.554 -0.090 0.000 2.916 26 T HA 0.389 4.739 4.350 -0.000 0.000 0.305 26 T C 0.713 175.339 174.700 -0.123 0.000 1.119 26 T CA -0.465 61.541 62.100 -0.156 0.000 1.008 26 T CB 1.440 70.089 68.868 -0.364 0.000 1.129 26 T HN 0.414 nan 8.240 nan 0.000 0.480 27 K N 1.640 121.980 120.400 -0.099 0.000 2.393 27 K HA 0.309 4.629 4.320 -0.000 0.000 0.193 27 K C 1.221 177.775 176.600 -0.077 0.000 1.026 27 K CA 0.061 56.304 56.287 -0.074 0.000 1.064 27 K CB 0.350 32.816 32.500 -0.057 0.000 0.833 27 K HN 0.637 nan 8.250 nan 0.000 0.521 28 S N 0.394 116.031 115.700 -0.105 0.000 2.572 28 S HA 0.421 4.891 4.470 -0.000 0.000 0.279 28 S C 0.723 175.274 174.600 -0.082 0.000 1.341 28 S CA -0.189 57.956 58.200 -0.093 0.000 1.043 28 S CB 0.574 63.704 63.200 -0.116 0.000 0.887 28 S HN 0.534 nan 8.310 nan 0.000 0.516 29 G N 3.061 111.831 108.800 -0.049 0.000 2.535 29 G HA2 0.539 4.499 3.960 -0.000 0.000 0.303 29 G HA3 0.539 4.499 3.960 -0.000 0.000 0.303 29 G C -2.847 172.043 174.900 -0.017 0.000 1.237 29 G CA -1.534 43.549 45.100 -0.028 0.000 0.986 29 G HN 0.570 nan 8.290 nan 0.000 0.494 30 P HA 0.256 nan 4.420 nan 0.000 0.265 30 P C -0.355 176.969 177.300 0.040 0.000 1.193 30 P CA 0.023 63.147 63.100 0.040 0.000 0.765 30 P CB 0.734 32.482 31.700 0.081 0.000 0.823 31 K N 1.081 121.503 120.400 0.037 0.000 2.444 31 K HA 0.479 4.799 4.320 -0.000 0.000 0.252 31 K C -0.617 175.968 176.600 -0.025 0.000 0.993 31 K CA -0.932 55.351 56.287 -0.007 0.000 0.847 31 K CB 1.813 34.295 32.500 -0.029 0.000 1.340 31 K HN 0.145 nan 8.250 nan 0.000 0.446 32 V N 2.034 121.832 119.914 -0.194 0.000 2.389 32 V HA 0.247 4.367 4.120 -0.000 0.000 0.264 32 V C -0.229 175.673 176.094 -0.319 0.000 1.049 32 V CA -0.578 61.514 62.300 -0.348 0.000 0.932 32 V CB 0.968 32.270 31.823 -0.867 0.000 1.011 32 V HN 0.581 nan 8.190 nan 0.000 0.475 33 V N 5.435 125.219 119.914 -0.217 0.000 2.350 33 V HA 0.347 4.467 4.120 -0.000 0.000 0.276 33 V C 0.227 176.107 176.094 -0.357 0.000 1.028 33 V CA -0.653 61.482 62.300 -0.276 0.000 0.860 33 V CB 1.249 32.949 31.823 -0.204 0.000 0.990 33 V HN 0.868 nan 8.190 nan 0.000 0.453 34 E N 4.351 124.303 120.200 -0.414 0.000 2.197 34 E HA 0.617 4.967 4.350 -0.000 0.000 0.281 34 E C -1.365 174.946 176.600 -0.483 0.000 0.995 34 E CA -0.209 56.018 56.400 -0.289 0.000 0.808 34 E CB 1.562 31.181 29.700 -0.134 0.000 1.093 34 E HN 0.538 nan 8.360 nan 0.000 0.394 35 F N 0.248 120.150 119.950 -0.081 0.000 2.603 35 F HA 0.459 4.986 4.527 -0.000 0.000 0.317 35 F C 0.119 175.897 175.800 -0.036 0.000 1.066 35 F CA -0.723 57.236 58.000 -0.069 0.000 0.941 35 F CB 2.389 41.342 39.000 -0.078 0.000 1.291 35 F HN 0.151 nan 8.300 nan 0.000 0.472 36 T N 2.609 117.271 114.554 0.180 0.000 2.886 36 T HA 0.671 5.021 4.350 -0.000 0.000 0.292 36 T C -0.729 174.036 174.700 0.108 0.000 1.012 36 T CA -0.697 61.472 62.100 0.116 0.000 0.982 36 T CB 1.556 70.469 68.868 0.074 0.000 1.018 36 T HN 0.400 nan 8.240 nan 0.000 0.451 37 M N 1.965 121.623 119.600 0.097 0.000 2.457 37 M HA 0.458 4.938 4.480 -0.000 0.000 0.300 37 M C -0.828 175.545 176.300 0.122 0.000 1.141 37 M CA -0.722 54.644 55.300 0.110 0.000 0.901 37 M CB 2.725 35.388 32.600 0.104 0.000 1.687 37 M HN 0.481 nan 8.290 nan 0.000 0.449 38 T N 3.243 117.861 114.554 0.107 0.000 2.786 38 T HA 0.577 4.927 4.350 -0.000 0.000 0.283 38 T C -0.113 174.611 174.700 0.039 0.000 0.992 38 T CA -0.518 61.623 62.100 0.069 0.000 0.954 38 T CB 0.833 69.729 68.868 0.046 0.000 0.934 38 T HN 0.433 nan 8.240 nan 0.000 0.440 39 I N 2.872 123.427 120.570 -0.025 0.000 2.588 39 I HA 0.225 4.395 4.170 -0.000 0.000 0.283 39 I C 0.751 176.776 176.117 -0.154 0.000 1.119 39 I CA 0.059 61.247 61.300 -0.186 0.000 1.419 39 I CB 0.594 38.368 38.000 -0.376 0.000 1.394 39 I HN 0.585 nan 8.210 nan 0.000 0.562 40 E N 6.240 126.330 120.200 -0.184 0.000 2.255 40 E HA 0.286 4.636 4.350 -0.000 0.000 0.256 40 E C -1.175 175.324 176.600 -0.169 0.000 0.887 40 E CA -0.640 55.681 56.400 -0.131 0.000 0.782 40 E CB 1.086 30.738 29.700 -0.079 0.000 1.214 40 E HN 0.522 nan 8.360 nan 0.000 0.417 41 E N 4.078 124.196 120.200 -0.138 0.000 2.289 41 E HA 0.262 4.612 4.350 -0.000 0.000 0.278 41 E C -0.670 175.878 176.600 -0.087 0.000 1.032 41 E CA -0.075 56.249 56.400 -0.128 0.000 0.854 41 E CB 1.061 30.712 29.700 -0.083 0.000 1.046 41 E HN 0.403 nan 8.360 nan 0.000 0.409 42 K N 1.284 121.630 120.400 -0.092 0.000 2.597 42 K HA 0.341 4.661 4.320 -0.000 0.000 0.282 42 K C -1.248 175.317 176.600 -0.057 0.000 0.975 42 K CA -1.114 55.136 56.287 -0.061 0.000 0.867 42 K CB 1.295 33.760 32.500 -0.059 0.000 1.465 42 K HN 0.146 nan 8.250 nan 0.000 0.417 43 K N 2.315 122.696 120.400 -0.031 0.000 2.276 43 K HA 0.288 4.608 4.320 -0.000 0.000 0.283 43 K C -0.913 175.662 176.600 -0.042 0.000 1.044 43 K CA -0.113 56.161 56.287 -0.022 0.000 0.944 43 K CB 0.603 33.106 32.500 0.005 0.000 1.012 43 K HN 0.597 nan 8.250 nan 0.000 0.472 44 M N 3.481 123.045 119.600 -0.059 0.000 2.457 44 M HA 0.255 4.735 4.480 -0.000 0.000 0.300 44 M C -0.963 175.287 176.300 -0.085 0.000 1.141 44 M CA -1.181 54.072 55.300 -0.077 0.000 0.901 44 M CB 2.315 34.851 32.600 -0.107 0.000 1.687 44 M HN 0.173 nan 8.290 nan 0.000 0.449 45 V N 4.006 123.873 119.914 -0.078 0.000 2.461 45 V HA 0.218 4.338 4.120 -0.000 0.000 0.275 45 V C 0.786 176.812 176.094 -0.113 0.000 1.047 45 V CA -0.061 62.188 62.300 -0.086 0.000 0.955 45 V CB 0.857 32.646 31.823 -0.057 0.000 0.988 45 V HN 0.904 nan 8.190 nan 0.000 0.471 46 I N 0.383 120.854 120.570 -0.166 0.000 4.154 46 I HA 0.458 4.627 4.170 -0.000 0.000 0.334 46 I C 0.211 176.219 176.117 -0.181 0.000 1.371 46 I CA -0.138 61.038 61.300 -0.206 0.000 1.110 46 I CB 0.621 38.429 38.000 -0.321 0.000 1.085 46 I HN 0.651 nan 8.210 nan 0.000 0.398 47 D N -0.936 119.386 120.400 -0.130 0.000 2.744 47 D HA 0.191 4.831 4.640 -0.000 0.000 0.304 47 D C -0.038 176.252 176.300 -0.016 0.000 1.179 47 D CA -0.524 53.450 54.000 -0.043 0.000 1.024 47 D CB 0.495 41.319 40.800 0.040 0.000 1.453 47 D HN -0.184 nan 8.370 nan 0.000 0.529 48 D N -0.908 119.499 120.400 0.012 0.000 2.277 48 D HA -0.061 4.579 4.640 -0.000 0.000 0.208 48 D C 1.174 177.485 176.300 0.019 0.000 0.962 48 D CA 0.976 54.983 54.000 0.012 0.000 0.865 48 D CB 0.140 40.950 40.800 0.016 0.000 0.939 48 D HN 0.625 nan 8.370 nan 0.000 0.510 49 K N -0.574 119.848 120.400 0.036 0.000 2.387 49 K HA 0.327 4.647 4.320 -0.000 0.000 0.198 49 K C 1.043 177.665 176.600 0.037 0.000 1.022 49 K CA 0.388 56.701 56.287 0.044 0.000 1.128 49 K CB 0.526 33.070 32.500 0.073 0.000 0.853 49 K HN -0.031 nan 8.250 nan 0.000 0.523 50 G N 0.990 109.797 108.800 0.012 0.000 2.141 50 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.242 50 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.242 50 G C 0.019 174.911 174.900 -0.013 0.000 0.982 50 G CA 0.196 45.294 45.100 -0.003 0.000 0.662 50 G HN 0.374 nan 8.290 nan 0.000 0.527 51 T N 1.960 116.500 114.554 -0.024 0.000 2.934 51 T HA 0.451 4.801 4.350 -0.000 0.000 0.306 51 T C 0.991 175.615 174.700 -0.126 0.000 1.042 51 T CA 1.033 63.089 62.100 -0.073 0.000 1.145 51 T CB 1.053 69.796 68.868 -0.208 0.000 0.982 51 T HN 1.023 nan 8.240 nan 0.000 0.544 52 T N 0.965 115.466 114.554 -0.087 0.000 2.945 52 T HA 0.683 5.033 4.350 -0.000 0.000 0.286 52 T C -0.694 173.964 174.700 -0.071 0.000 1.025 52 T CA -1.109 60.946 62.100 -0.075 0.000 1.039 52 T CB 1.337 70.192 68.868 -0.022 0.000 1.068 52 T HN 0.354 nan 8.240 nan 0.000 0.497 53 L N 1.548 122.731 121.223 -0.067 0.000 2.362 53 L HA 0.444 4.784 4.340 -0.000 0.000 0.275 53 L C -0.263 176.610 176.870 0.006 0.000 0.998 53 L CA -0.503 54.318 54.840 -0.031 0.000 0.820 53 L CB 1.949 43.950 42.059 -0.097 0.000 1.270 53 L HN 0.632 nan 8.230 nan 0.000 0.415 54 Q N 4.373 124.218 119.800 0.076 0.000 2.409 54 Q HA 0.385 4.725 4.340 -0.000 0.000 0.240 54 Q C -0.269 175.711 176.000 -0.033 0.000 1.226 54 Q CA 0.076 55.913 55.803 0.057 0.000 0.895 54 Q CB 0.676 29.497 28.738 0.139 0.000 1.491 54 Q HN 0.759 nan 8.270 nan 0.000 0.509 55 A N 3.437 126.201 122.820 -0.094 0.000 2.264 55 A HA 0.813 5.133 4.320 -0.000 0.000 0.304 55 A C -0.109 177.336 177.584 -0.232 0.000 1.100 55 A CA -0.454 51.481 52.037 -0.170 0.000 0.839 55 A CB 0.892 19.788 19.000 -0.173 0.000 1.121 55 A HN 0.684 nan 8.150 nan 0.000 0.496 56 M N 1.347 120.769 119.600 -0.296 0.000 2.326 56 M HA 0.453 4.933 4.480 -0.000 0.000 0.292 56 M C -0.627 175.466 176.300 -0.344 0.000 1.081 56 M CA -0.350 54.738 55.300 -0.352 0.000 0.919 56 M CB 2.540 34.860 32.600 -0.468 0.000 1.634 56 M HN 0.861 nan 8.290 nan 0.000 0.451 57 T N -0.917 113.427 114.554 -0.350 0.000 2.903 57 T HA 0.724 5.074 4.350 -0.000 0.000 0.299 57 T C -1.024 173.482 174.700 -0.323 0.000 1.093 57 T CA -0.680 61.255 62.100 -0.275 0.000 1.002 57 T CB 1.288 70.062 68.868 -0.157 0.000 1.127 57 T HN 0.311 nan 8.240 nan 0.000 0.488 58 F N 2.346 122.264 119.950 -0.053 0.000 2.424 58 F HA 0.441 4.968 4.527 -0.000 0.000 0.356 58 F C 1.266 177.069 175.800 0.005 0.000 1.110 58 F CA -0.303 57.694 58.000 -0.004 0.000 1.161 58 F CB 0.447 39.512 39.000 0.109 0.000 1.115 58 F HN 0.745 nan 8.300 nan 0.000 0.507 59 N N 2.126 120.923 118.700 0.161 0.000 2.741 59 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 59 N C 1.017 176.560 175.510 0.055 0.000 1.112 59 N CA 1.345 54.458 53.050 0.105 0.000 0.750 59 N CB -1.200 37.366 38.487 0.132 0.000 1.119 59 N HN 1.083 nan 8.380 nan 0.000 0.561 60 G N -2.345 106.463 108.800 0.013 0.000 2.179 60 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 60 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 60 G C -0.005 174.879 174.900 -0.026 0.000 0.977 60 G CA 0.995 46.084 45.100 -0.019 0.000 0.641 60 G HN 1.462 nan 8.290 nan 0.000 0.533 61 S N -0.806 114.891 115.700 -0.005 0.000 2.566 61 S HA 0.847 5.317 4.470 -0.000 0.000 0.298 61 S C -0.422 174.141 174.600 -0.063 0.000 1.083 61 S CA -0.867 57.320 58.200 -0.021 0.000 0.978 61 S CB 2.172 65.389 63.200 0.028 0.000 1.073 61 S HN 0.361 nan 8.310 nan 0.000 0.491 62 M N 3.167 122.676 119.600 -0.151 0.000 2.167 62 M HA 0.441 4.920 4.480 -0.000 0.000 0.333 62 M C -2.446 173.823 176.300 -0.052 0.000 1.030 62 M CA -2.082 53.032 55.300 -0.310 0.000 0.963 62 M CB 1.973 34.088 32.600 -0.808 0.000 1.589 62 M HN 0.530 nan 8.290 nan 0.000 0.431 63 P HA 0.170 nan 4.420 nan 0.000 0.277 63 P C 0.130 177.517 177.300 0.145 0.000 1.276 63 P CA -0.206 63.065 63.100 0.286 0.000 0.788 63 P CB 0.357 32.204 31.700 0.244 0.000 1.114 64 G N 0.243 109.154 108.800 0.185 0.000 2.699 64 G HA2 0.264 4.224 3.960 -0.000 0.000 0.246 64 G HA3 0.264 4.224 3.960 -0.000 0.000 0.246 64 G C -2.245 172.769 174.900 0.190 0.000 1.219 64 G CA -0.848 44.400 45.100 0.246 0.000 0.866 64 G HN 0.426 nan 8.290 nan 0.000 0.572 65 P HA 0.145 nan 4.420 nan 0.000 0.272 65 P C -0.103 177.309 177.300 0.188 0.000 1.230 65 P CA -0.065 63.136 63.100 0.168 0.000 0.788 65 P CB 0.620 32.415 31.700 0.159 0.000 0.949 66 T N 2.569 117.206 114.554 0.139 0.000 2.780 66 T HA 0.321 4.671 4.350 -0.000 0.000 0.294 66 T C 0.161 174.930 174.700 0.114 0.000 0.949 66 T CA 0.000 62.165 62.100 0.108 0.000 1.074 66 T CB -0.137 68.747 68.868 0.026 0.000 0.910 66 T HN 0.124 nan 8.240 nan 0.000 0.501 67 L N 4.296 125.543 121.223 0.040 0.000 2.289 67 L HA 0.556 4.896 4.340 -0.000 0.000 0.285 67 L C -0.278 176.611 176.870 0.031 0.000 1.049 67 L CA -0.341 54.443 54.840 -0.092 0.000 0.804 67 L CB 1.580 43.226 42.059 -0.688 0.000 1.195 67 L HN 0.371 nan 8.230 nan 0.000 0.428 68 V N 4.174 124.269 119.914 0.302 0.000 2.483 68 V HA 0.791 4.911 4.120 -0.000 0.000 0.297 68 V C -0.151 176.076 176.094 0.221 0.000 1.027 68 V CA -0.668 61.648 62.300 0.027 0.000 0.855 68 V CB 1.880 33.401 31.823 -0.504 0.000 0.995 68 V HN 0.589 nan 8.190 nan 0.000 0.424 69 V N 1.814 121.766 119.914 0.064 0.000 3.105 69 V HA 0.756 4.876 4.120 -0.000 0.000 0.311 69 V C -1.078 174.939 176.094 -0.129 0.000 1.287 69 V CA -0.880 61.472 62.300 0.087 0.000 1.066 69 V CB 2.328 34.211 31.823 0.101 0.000 1.105 69 V HN 0.821 nan 8.190 nan 0.000 0.462 70 H N -0.376 118.723 119.070 0.049 0.000 2.621 70 H HA 0.565 5.121 4.556 -0.000 0.000 0.360 70 H C -0.336 174.996 175.328 0.007 0.000 1.163 70 H CA -0.251 55.820 56.048 0.038 0.000 1.194 70 H CB 1.492 31.272 29.762 0.031 0.000 1.649 70 H HN 0.934 nan 8.280 nan 0.000 0.532 71 E N 0.981 121.254 120.200 0.122 0.000 2.480 71 E HA 0.116 4.466 4.350 -0.000 0.000 0.258 71 E C 0.602 177.214 176.600 0.020 0.000 0.984 71 E CA 1.083 57.516 56.400 0.055 0.000 0.930 71 E CB -0.045 29.698 29.700 0.071 0.000 0.936 71 E HN 0.934 nan 8.360 nan 0.000 0.466 72 G N 4.117 112.879 108.800 -0.063 0.000 2.234 72 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.235 72 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.235 72 G C -0.008 174.789 174.900 -0.172 0.000 0.997 72 G CA 0.090 45.124 45.100 -0.110 0.000 0.623 72 G HN 0.643 nan 8.290 nan 0.000 0.514 73 D N -0.074 120.259 120.400 -0.112 0.000 2.361 73 D HA 0.485 5.125 4.640 -0.000 0.000 0.239 73 D C -0.008 176.105 176.300 -0.312 0.000 1.200 73 D CA 0.418 54.364 54.000 -0.090 0.000 0.915 73 D CB 0.258 41.051 40.800 -0.012 0.000 1.170 73 D HN 0.232 nan 8.370 nan 0.000 0.444 74 Y N -0.508 119.676 120.300 -0.194 0.000 2.352 74 Y HA 0.333 4.883 4.550 -0.000 0.000 0.339 74 Y C 0.221 175.888 175.900 -0.388 0.000 0.992 74 Y CA -0.899 57.022 58.100 -0.299 0.000 1.100 74 Y CB 1.369 39.679 38.460 -0.250 0.000 1.192 74 Y HN -0.069 nan 8.280 nan 0.000 0.458 75 V N 3.965 123.530 119.914 -0.582 0.000 2.432 75 V HA 0.260 4.380 4.120 -0.000 0.000 0.275 75 V C -0.329 175.485 176.094 -0.465 0.000 1.043 75 V CA -0.594 61.347 62.300 -0.597 0.000 0.925 75 V CB 1.298 32.400 31.823 -1.201 0.000 0.985 75 V HN 0.752 nan 8.190 nan 0.000 0.466 76 Q N 4.299 123.991 119.800 -0.181 0.000 2.394 76 Q HA 0.555 4.895 4.340 -0.000 0.000 0.261 76 Q C -1.496 174.514 176.000 0.017 0.000 1.023 76 Q CA -0.621 55.123 55.803 -0.098 0.000 0.720 76 Q CB 1.618 30.298 28.738 -0.096 0.000 1.241 76 Q HN 0.712 nan 8.270 nan 0.000 0.483 77 L N 3.139 124.383 121.223 0.035 0.000 2.307 77 L HA 0.579 4.919 4.340 -0.000 0.000 0.284 77 L C -0.895 176.034 176.870 0.099 0.000 1.023 77 L CA 0.154 55.057 54.840 0.106 0.000 0.810 77 L CB 2.094 44.232 42.059 0.131 0.000 1.231 77 L HN 0.499 nan 8.230 nan 0.000 0.423 78 T N 6.294 120.905 114.554 0.095 0.000 2.733 78 T HA 0.440 4.790 4.350 -0.000 0.000 0.294 78 T C -0.579 174.179 174.700 0.097 0.000 0.956 78 T CA -0.099 62.052 62.100 0.085 0.000 0.987 78 T CB 0.603 69.510 68.868 0.064 0.000 0.920 78 T HN 0.453 nan 8.240 nan 0.000 0.470 79 L N 5.984 127.271 121.223 0.107 0.000 2.272 79 L HA 0.621 4.961 4.340 -0.000 0.000 0.289 79 L C -0.873 176.060 176.870 0.105 0.000 1.032 79 L CA -0.406 54.509 54.840 0.124 0.000 0.810 79 L CB 1.021 43.174 42.059 0.157 0.000 1.205 79 L HN 0.401 nan 8.230 nan 0.000 0.422 80 V N 4.652 124.623 119.914 0.096 0.000 2.417 80 V HA 0.481 4.601 4.120 -0.000 0.000 0.291 80 V C -0.385 175.749 176.094 0.065 0.000 1.024 80 V CA -0.692 61.651 62.300 0.073 0.000 0.861 80 V CB 1.569 33.427 31.823 0.059 0.000 0.985 80 V HN 0.770 nan 8.190 nan 0.000 0.436 81 N N 6.146 124.886 118.700 0.068 0.000 2.706 81 N HA 0.442 5.182 4.740 -0.000 0.000 0.240 81 N C -2.850 172.694 175.510 0.057 0.000 1.039 81 N CA -2.048 51.046 53.050 0.073 0.000 0.888 81 N CB 1.654 40.217 38.487 0.128 0.000 1.128 81 N HN 0.279 nan 8.380 nan 0.000 0.512 82 P HA 0.044 nan 4.420 nan 0.000 0.269 82 P C 0.200 177.520 177.300 0.033 0.000 1.217 82 P CA -0.011 63.107 63.100 0.031 0.000 0.783 82 P CB 0.672 32.383 31.700 0.019 0.000 0.898 83 A N 1.739 124.576 122.820 0.027 0.000 2.172 83 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 83 A C 1.685 179.282 177.584 0.022 0.000 1.154 83 A CA 1.916 53.968 52.037 0.025 0.000 0.701 83 A CB -1.580 17.432 19.000 0.020 0.000 0.789 83 A HN 0.636 nan 8.150 nan 0.000 0.465 84 T N -1.858 112.708 114.554 0.019 0.000 3.085 84 T HA 0.014 4.364 4.350 -0.000 0.000 0.263 84 T C 0.675 175.386 174.700 0.018 0.000 1.127 84 T CA 0.121 62.230 62.100 0.015 0.000 1.103 84 T CB -0.366 68.508 68.868 0.010 0.000 0.921 84 T HN 0.291 nan 8.240 nan 0.000 0.510 85 N N 1.042 119.759 118.700 0.028 0.000 2.483 85 N HA 0.572 5.312 4.740 -0.000 0.000 0.269 85 N C 1.033 176.567 175.510 0.041 0.000 1.209 85 N CA 0.174 53.249 53.050 0.043 0.000 0.969 85 N CB 1.359 39.896 38.487 0.083 0.000 1.173 85 N HN 0.276 nan 8.380 nan 0.000 0.475 86 A N 0.867 123.710 122.820 0.038 0.000 2.063 86 A HA 0.200 4.520 4.320 -0.000 0.000 0.211 86 A C 0.495 178.080 177.584 0.002 0.000 1.177 86 A CA 0.713 52.764 52.037 0.023 0.000 0.759 86 A CB 0.173 19.190 19.000 0.028 0.000 0.857 86 A HN 0.483 nan 8.150 nan 0.000 0.468 87 M N 0.438 120.022 119.600 -0.026 0.000 2.578 87 M HA 0.409 4.889 4.480 -0.000 0.000 0.321 87 M C -2.834 173.288 176.300 -0.297 0.000 1.182 87 M CA -2.870 52.340 55.300 -0.149 0.000 0.965 87 M CB 1.025 33.490 32.600 -0.225 0.000 1.694 87 M HN -0.077 nan 8.290 nan 0.000 0.461 88 P HA 0.305 nan 4.420 nan 0.000 0.277 88 P C -1.015 175.966 177.300 -0.531 0.000 1.240 88 P CA 0.176 63.122 63.100 -0.257 0.000 0.798 88 P CB 0.986 32.604 31.700 -0.137 0.000 0.979 89 H N 0.494 119.570 119.070 0.010 0.000 2.960 89 H HA 0.472 5.028 4.556 -0.000 0.000 0.338 89 H C 0.031 175.370 175.328 0.018 0.000 1.261 89 H CA -0.255 55.794 56.048 0.002 0.000 1.136 89 H CB 2.140 31.900 29.762 -0.004 0.000 1.875 89 H HN 0.570 nan 8.280 nan 0.000 0.550 90 N N -0.984 117.837 118.700 0.201 0.000 3.441 90 N HA 0.368 5.108 4.740 -0.000 0.000 0.313 90 N C -1.884 173.758 175.510 0.220 0.000 1.526 90 N CA -0.683 52.465 53.050 0.164 0.000 0.871 90 N CB 1.714 40.256 38.487 0.091 0.000 1.779 90 N HN 0.364 nan 8.380 nan 0.000 0.529 91 V N -0.410 119.591 119.914 0.145 0.000 2.760 91 V HA 0.535 4.654 4.120 -0.000 0.000 0.309 91 V C -1.768 174.290 176.094 -0.059 0.000 1.077 91 V CA -0.557 61.771 62.300 0.045 0.000 0.910 91 V CB 1.734 33.500 31.823 -0.096 0.000 1.008 91 V HN 0.888 nan 8.190 nan 0.000 0.424 92 D N 5.638 125.907 120.400 -0.217 0.000 2.441 92 D HA 0.350 4.990 4.640 -0.000 0.000 0.231 92 D C -1.093 175.006 176.300 -0.334 0.000 1.073 92 D CA -0.161 53.695 54.000 -0.240 0.000 0.850 92 D CB 0.816 41.399 40.800 -0.362 0.000 1.062 92 D HN 0.301 nan 8.370 nan 0.000 0.524 93 F N 2.971 122.797 119.950 -0.208 0.000 2.404 93 F HA 0.244 4.771 4.527 -0.000 0.000 0.358 93 F C 1.928 177.645 175.800 -0.138 0.000 1.120 93 F CA -0.463 57.403 58.000 -0.223 0.000 1.144 93 F CB 1.030 39.727 39.000 -0.504 0.000 1.133 93 F HN 0.501 nan 8.300 nan 0.000 0.495 94 H N 2.108 121.190 119.070 0.019 0.000 2.489 94 H HA -0.105 4.451 4.556 -0.000 0.000 0.293 94 H C 2.040 177.312 175.328 -0.093 0.000 1.066 94 H CA 0.511 56.589 56.048 0.050 0.000 1.305 94 H CB 0.294 30.181 29.762 0.210 0.000 1.386 94 H HN 0.895 nan 8.280 nan 0.000 0.551 95 G N 0.083 108.764 108.800 -0.200 0.000 2.848 95 G HA2 0.216 4.175 3.960 -0.000 0.000 0.208 95 G HA3 0.216 4.175 3.960 -0.000 0.000 0.208 95 G C 0.287 174.831 174.900 -0.592 0.000 1.152 95 G CA 0.366 44.940 45.100 -0.876 0.000 0.789 95 G HN 0.347 nan 8.290 nan 0.000 0.531 96 A N -0.300 122.153 122.820 -0.611 0.000 2.340 96 A HA 0.733 5.053 4.320 -0.000 0.000 0.331 96 A C -0.220 177.171 177.584 -0.322 0.000 1.140 96 A CA -0.398 51.189 52.037 -0.750 0.000 0.801 96 A CB 1.282 19.466 19.000 -1.361 0.000 1.234 96 A HN 0.037 nan 8.150 nan 0.000 0.469 97 T N 1.332 115.773 114.554 -0.188 0.000 2.758 97 T HA 0.667 5.017 4.350 -0.000 0.000 0.285 97 T C 0.360 175.025 174.700 -0.058 0.000 0.981 97 T CA 0.677 62.722 62.100 -0.092 0.000 0.965 97 T CB 0.788 69.627 68.868 -0.048 0.000 0.927 97 T HN 2.216 nan 8.240 nan 0.000 0.448 98 G N 2.110 110.882 108.800 -0.048 0.000 2.663 98 G HA2 0.354 4.314 3.960 -0.000 0.000 0.686 98 G HA3 0.354 4.314 3.960 -0.000 0.000 0.686 98 G C 0.261 175.148 174.900 -0.022 0.000 1.288 98 G CA -0.340 44.746 45.100 -0.024 0.000 0.836 98 G HN 1.827 nan 8.290 nan 0.000 0.584 99 A N -0.937 121.881 122.820 -0.005 0.000 2.704 99 A HA 0.090 4.410 4.320 -0.000 0.000 0.299 99 A C 1.416 179.001 177.584 0.002 0.000 1.507 99 A CA 1.650 53.689 52.037 0.004 0.000 0.776 99 A CB -1.908 17.101 19.000 0.015 0.000 1.027 99 A HN 2.569 nan 8.150 nan 0.000 0.475 100 L N -4.097 117.124 121.223 -0.004 0.000 3.634 100 L HA -0.264 4.076 4.340 -0.000 0.000 0.423 100 L C 1.546 178.410 176.870 -0.010 0.000 1.253 100 L CA 0.749 55.589 54.840 -0.000 0.000 0.885 100 L CB -2.027 40.040 42.059 0.014 0.000 1.789 100 L HN 2.350 nan 8.230 nan 0.000 0.904 101 G N -1.572 107.208 108.800 -0.034 0.000 2.148 101 G HA2 0.017 3.977 3.960 -0.000 0.000 0.254 101 G HA3 0.017 3.977 3.960 -0.000 0.000 0.254 101 G C 1.139 176.015 174.900 -0.040 0.000 0.981 101 G CA 0.714 45.777 45.100 -0.062 0.000 0.670 101 G HN 1.866 nan 8.290 nan 0.000 0.528 102 G N -1.433 107.363 108.800 -0.007 0.000 2.213 102 G HA2 0.144 4.104 3.960 -0.000 0.000 0.226 102 G HA3 0.144 4.104 3.960 -0.000 0.000 0.226 102 G C 1.665 176.601 174.900 0.060 0.000 0.992 102 G CA 1.208 46.337 45.100 0.050 0.000 0.632 102 G HN 1.984 nan 8.290 nan 0.000 0.511 103 A N 0.537 123.378 122.820 0.035 0.000 1.908 103 A HA 0.072 4.392 4.320 -0.000 0.000 0.218 103 A C 2.321 179.929 177.584 0.040 0.000 1.181 103 A CA 2.702 54.761 52.037 0.038 0.000 0.627 103 A CB -0.514 18.500 19.000 0.024 0.000 0.818 103 A HN 0.828 nan 8.150 nan 0.000 0.445 104 K N -0.742 119.677 120.400 0.032 0.000 2.362 104 K HA 0.137 4.457 4.320 -0.000 0.000 0.200 104 K C 1.441 178.062 176.600 0.035 0.000 1.046 104 K CA 1.149 57.453 56.287 0.029 0.000 0.952 104 K CB -0.529 31.984 32.500 0.023 0.000 0.753 104 K HN 0.667 nan 8.250 nan 0.000 0.466 105 L N 0.480 121.731 121.223 0.047 0.000 2.693 105 L HA 0.157 4.497 4.340 -0.000 0.000 0.235 105 L C 1.284 178.193 176.870 0.066 0.000 1.127 105 L CA 0.670 55.542 54.840 0.054 0.000 0.914 105 L CB 0.418 42.512 42.059 0.059 0.000 1.193 105 L HN 0.319 nan 8.230 nan 0.000 0.502 106 T N -5.193 109.404 114.554 0.072 0.000 3.393 106 T HA 0.214 4.563 4.350 -0.000 0.000 0.298 106 T C 0.370 175.119 174.700 0.082 0.000 1.004 106 T CA -0.522 61.631 62.100 0.088 0.000 0.956 106 T CB -0.276 68.664 68.868 0.119 0.000 1.182 106 T HN -0.072 nan 8.240 nan 0.000 0.497 107 N N 3.129 121.864 118.700 0.058 0.000 2.406 107 N HA 0.277 5.016 4.740 -0.000 0.000 0.265 107 N C -0.183 175.356 175.510 0.048 0.000 1.203 107 N CA 0.127 53.204 53.050 0.045 0.000 0.945 107 N CB 1.457 39.959 38.487 0.024 0.000 1.165 107 N HN 0.542 nan 8.380 nan 0.000 0.485 108 V N 0.680 120.632 119.914 0.063 0.000 2.407 108 V HA 0.469 4.589 4.120 -0.000 0.000 0.291 108 V C 0.172 176.298 176.094 0.054 0.000 1.018 108 V CA -1.241 61.099 62.300 0.066 0.000 0.842 108 V CB 1.504 33.382 31.823 0.091 0.000 0.996 108 V HN 0.304 nan 8.190 nan 0.000 0.426 109 N N 4.434 123.154 118.700 0.034 0.000 2.483 109 N HA 0.443 5.183 4.740 -0.000 0.000 0.269 109 N C -2.723 172.811 175.510 0.039 0.000 1.209 109 N CA -1.675 51.388 53.050 0.020 0.000 0.969 109 N CB 0.856 39.350 38.487 0.011 0.000 1.173 109 N HN 0.445 nan 8.380 nan 0.000 0.475 110 P HA 0.049 nan 4.420 nan 0.000 0.261 110 P C 0.644 177.965 177.300 0.034 0.000 1.183 110 P CA 0.832 63.959 63.100 0.045 0.000 0.761 110 P CB 0.188 31.908 31.700 0.034 0.000 0.785 111 G N 1.721 110.544 108.800 0.037 0.000 2.176 111 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.232 111 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.232 111 G C -0.097 174.823 174.900 0.032 0.000 0.986 111 G CA -0.339 44.779 45.100 0.030 0.000 0.643 111 G HN 0.539 nan 8.290 nan 0.000 0.522 112 E N -0.087 120.137 120.200 0.040 0.000 2.281 112 E HA 0.643 4.993 4.350 -0.000 0.000 0.262 112 E C 0.091 176.722 176.600 0.051 0.000 0.933 112 E CA -0.766 55.659 56.400 0.041 0.000 0.809 112 E CB 1.361 31.085 29.700 0.041 0.000 1.242 112 E HN 0.561 nan 8.360 nan 0.000 0.418 113 Q N -0.235 119.594 119.800 0.049 0.000 2.544 113 Q HA 0.861 5.201 4.340 -0.000 0.000 0.291 113 Q C -1.615 174.419 176.000 0.058 0.000 1.068 113 Q CA -1.221 54.617 55.803 0.058 0.000 0.785 113 Q CB 2.219 30.988 28.738 0.053 0.000 1.481 113 Q HN 0.470 nan 8.270 nan 0.000 0.430 114 A N 0.472 123.333 122.820 0.068 0.000 2.587 114 A HA 0.798 5.118 4.320 -0.000 0.000 0.293 114 A C -1.238 176.390 177.584 0.073 0.000 1.087 114 A CA -0.649 51.428 52.037 0.066 0.000 0.692 114 A CB 2.324 21.368 19.000 0.073 0.000 1.291 114 A HN 0.615 nan 8.150 nan 0.000 0.407 115 T N 1.434 116.028 114.554 0.066 0.000 2.840 115 T HA 0.544 4.894 4.350 -0.000 0.000 0.287 115 T C -1.056 173.686 174.700 0.070 0.000 0.991 115 T CA -0.195 61.945 62.100 0.066 0.000 0.964 115 T CB 0.959 69.856 68.868 0.049 0.000 0.954 115 T HN 0.776 nan 8.240 nan 0.000 0.438 116 L N 3.078 124.353 121.223 0.088 0.000 2.334 116 L HA 0.750 5.090 4.340 -0.000 0.000 0.276 116 L C -0.311 176.602 176.870 0.071 0.000 1.014 116 L CA -0.636 54.266 54.840 0.104 0.000 0.815 116 L CB 1.460 43.620 42.059 0.167 0.000 1.268 116 L HN 0.563 nan 8.230 nan 0.000 0.428 117 R N 4.138 124.679 120.500 0.068 0.000 2.599 117 R HA 0.707 5.046 4.340 -0.000 0.000 0.295 117 R C -1.809 174.562 176.300 0.119 0.000 0.963 117 R CA -0.570 55.538 56.100 0.013 0.000 0.883 117 R CB 1.348 31.646 30.300 -0.003 0.000 1.171 117 R HN 0.685 nan 8.270 nan 0.000 0.450 118 F N 0.303 120.225 119.950 -0.047 0.000 2.631 118 F HA 0.471 4.998 4.527 -0.000 0.000 0.308 118 F C -1.272 174.468 175.800 -0.100 0.000 1.097 118 F CA -1.275 56.688 58.000 -0.060 0.000 0.952 118 F CB 1.235 40.142 39.000 -0.155 0.000 1.307 118 F HN 0.291 nan 8.300 nan 0.000 0.450 119 K N 2.105 122.508 120.400 0.005 0.000 2.349 119 K HA 0.644 4.964 4.320 -0.000 0.000 0.288 119 K C -0.359 176.138 176.600 -0.172 0.000 1.058 119 K CA -0.318 55.722 56.287 -0.411 0.000 0.953 119 K CB 0.995 33.238 32.500 -0.429 0.000 0.997 119 K HN 0.912 nan 8.250 nan 0.000 0.477 120 A N 4.846 127.484 122.820 -0.304 0.000 3.015 120 A HA 0.076 4.395 4.320 -0.000 0.000 0.293 120 A C 0.157 177.655 177.584 -0.144 0.000 1.572 120 A CA -0.518 51.430 52.037 -0.147 0.000 1.274 120 A CB -0.278 18.618 19.000 -0.173 0.000 1.156 120 A HN 0.893 nan 8.150 nan 0.000 0.562 121 D N 0.481 120.809 120.400 -0.120 0.000 2.339 121 D HA 0.017 4.657 4.640 -0.000 0.000 0.217 121 D C 0.413 176.700 176.300 -0.021 0.000 1.050 121 D CA 0.321 54.271 54.000 -0.085 0.000 0.856 121 D CB 0.159 40.910 40.800 -0.081 0.000 0.922 121 D HN 0.479 nan 8.370 nan 0.000 0.518 122 R N 0.207 120.705 120.500 -0.003 0.000 2.575 122 R HA 0.429 4.769 4.340 -0.000 0.000 0.293 122 R C -0.488 175.937 176.300 0.208 0.000 0.983 122 R CA -0.644 55.517 56.100 0.102 0.000 0.887 122 R CB 2.030 32.419 30.300 0.148 0.000 1.184 122 R HN 0.061 nan 8.270 nan 0.000 0.445 123 S N 0.869 116.688 115.700 0.198 0.000 2.584 123 S HA 0.837 5.307 4.470 -0.000 0.000 0.273 123 S C 0.418 175.071 174.600 0.088 0.000 1.311 123 S CA 0.051 58.382 58.200 0.218 0.000 1.034 123 S CB 1.665 64.995 63.200 0.216 0.000 0.939 123 S HN 0.912 nan 8.310 nan 0.000 0.513 124 G N 0.920 109.648 108.800 -0.120 0.000 2.361 124 G HA2 0.354 4.314 3.960 -0.000 0.000 0.305 124 G HA3 0.354 4.314 3.960 -0.000 0.000 0.305 124 G C -0.665 173.833 174.900 -0.670 0.000 1.367 124 G CA -0.432 44.072 45.100 -0.993 0.000 0.951 124 G HN 1.389 nan 8.290 nan 0.000 0.615 125 T N -1.200 112.843 114.554 -0.852 0.000 2.771 125 T HA 0.714 5.064 4.350 -0.000 0.000 0.291 125 T C -0.690 173.723 174.700 -0.478 0.000 0.954 125 T CA -0.326 61.544 62.100 -0.383 0.000 1.045 125 T CB 0.771 69.486 68.868 -0.255 0.000 0.917 125 T HN 0.582 nan 8.240 nan 0.000 0.484 126 F N 1.454 121.371 119.950 -0.055 0.000 2.551 126 F HA 0.517 5.044 4.527 -0.000 0.000 0.316 126 F C 0.085 175.864 175.800 -0.035 0.000 1.089 126 F CA -1.408 56.596 58.000 0.006 0.000 0.915 126 F CB 1.857 40.904 39.000 0.078 0.000 1.186 126 F HN 0.346 nan 8.300 nan 0.000 0.456 127 V N 3.390 123.319 119.914 0.024 0.000 2.637 127 V HA 0.051 4.171 4.120 -0.000 0.000 0.296 127 V C -0.598 175.297 176.094 -0.331 0.000 1.046 127 V CA -0.211 61.939 62.300 -0.250 0.000 1.066 127 V CB 0.224 31.825 31.823 -0.370 0.000 0.968 127 V HN 0.633 nan 8.190 nan 0.000 0.483 128 Y N 3.676 123.769 120.300 -0.345 0.000 2.468 128 Y HA 0.870 5.420 4.550 -0.000 0.000 0.342 128 Y C -0.435 175.250 175.900 -0.359 0.000 1.021 128 Y CA -1.325 56.428 58.100 -0.578 0.000 1.079 128 Y CB 1.392 39.234 38.460 -1.030 0.000 1.226 128 Y HN 0.859 nan 8.280 nan 0.000 0.460 129 H N 0.259 119.250 119.070 -0.132 0.000 3.042 129 H HA 0.467 5.023 4.556 -0.000 0.000 0.346 129 H C -1.463 174.014 175.328 0.249 0.000 1.294 129 H CA -1.573 54.532 56.048 0.095 0.000 1.141 129 H CB 0.644 30.412 29.762 0.010 0.000 1.872 129 H HN 1.126 nan 8.280 nan 0.000 0.541 130 C N 1.689 121.317 119.300 0.546 0.000 2.657 130 C HA 0.735 5.195 4.460 -0.000 0.000 0.404 130 C C 0.813 176.015 174.990 0.353 0.000 1.291 130 C CA 0.734 59.978 59.018 0.377 0.000 2.218 130 C CB -0.968 26.927 27.740 0.259 0.000 2.687 130 C HN 0.996 nan 8.230 nan 0.000 0.634 131 A N 6.070 128.998 122.820 0.181 0.000 3.464 131 A HA 0.491 4.810 4.320 -0.000 0.000 0.243 131 A C -2.893 174.703 177.584 0.020 0.000 1.100 131 A CA -0.620 51.506 52.037 0.148 0.000 0.957 131 A CB 0.134 19.246 19.000 0.187 0.000 1.340 131 A HN 0.720 nan 8.150 nan 0.000 0.645 132 P HA 0.328 nan 4.420 nan 0.000 0.280 132 P C -0.068 177.182 177.300 -0.084 0.000 1.244 132 P CA -0.047 62.963 63.100 -0.150 0.000 0.784 132 P CB 0.777 32.257 31.700 -0.367 0.000 0.913 133 E N 2.270 122.445 120.200 -0.042 0.000 2.558 133 E HA 0.209 4.559 4.350 -0.000 0.000 0.255 133 E C 1.435 178.030 176.600 -0.009 0.000 0.968 133 E CA 1.752 58.145 56.400 -0.011 0.000 0.939 133 E CB -0.718 28.978 29.700 -0.007 0.000 0.921 133 E HN 0.756 nan 8.360 nan 0.000 0.477 134 G N 3.952 112.764 108.800 0.020 0.000 2.212 134 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.266 134 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.266 134 G C 0.561 175.511 174.900 0.084 0.000 0.978 134 G CA 0.733 45.857 45.100 0.040 0.000 0.632 134 G HN 0.683 nan 8.290 nan 0.000 0.537 135 M N -0.949 118.703 119.600 0.087 0.000 3.181 135 M HA 0.596 5.075 4.480 -0.000 0.000 0.422 135 M C 0.988 177.423 176.300 0.226 0.000 1.481 135 M CA -0.410 55.029 55.300 0.231 0.000 0.783 135 M CB 0.447 33.251 32.600 0.339 0.000 1.437 135 M HN -0.086 nan 8.290 nan 0.000 0.505 136 V N 1.773 121.774 119.914 0.146 0.000 2.237 136 V HA -0.085 4.035 4.120 -0.000 0.000 0.245 136 V C -0.361 175.847 176.094 0.189 0.000 1.046 136 V CA 2.164 64.549 62.300 0.141 0.000 1.007 136 V CB -1.773 30.122 31.823 0.119 0.000 0.638 136 V HN 0.404 nan 8.190 nan 0.000 0.445 137 P HA -0.189 nan 4.420 nan 0.000 0.218 137 P C 1.386 178.841 177.300 0.258 0.000 1.149 137 P CA 1.566 64.754 63.100 0.146 0.000 0.817 137 P CB -0.189 31.558 31.700 0.078 0.000 0.785 138 W N 0.949 122.339 121.300 0.150 0.000 2.358 138 W HA -0.157 4.503 4.660 -0.000 0.000 0.303 138 W C 2.386 179.017 176.519 0.188 0.000 1.208 138 W CA 1.530 58.982 57.345 0.178 0.000 1.274 138 W CB -1.358 28.278 29.460 0.294 0.000 1.138 138 W HN 0.117 nan 8.180 nan 0.000 0.515 139 H N -1.247 117.832 119.070 0.015 0.000 2.389 139 H HA -0.126 4.430 4.556 -0.000 0.000 0.299 139 H C 2.160 177.453 175.328 -0.059 0.000 1.081 139 H CA 1.900 57.851 56.048 -0.161 0.000 1.345 139 H CB -0.277 29.460 29.762 -0.041 0.000 1.393 139 H HN 0.018 nan 8.280 nan 0.000 0.520 140 V N 1.117 121.123 119.914 0.155 0.000 2.270 140 V HA -0.198 3.921 4.120 -0.000 0.000 0.245 140 V C 2.827 179.006 176.094 0.142 0.000 1.043 140 V CA 1.605 63.972 62.300 0.111 0.000 1.014 140 V CB -0.493 31.321 31.823 -0.015 0.000 0.645 140 V HN 0.384 nan 8.190 nan 0.000 0.447 141 V N -2.255 117.756 119.914 0.161 0.000 2.970 141 V HA -0.077 4.043 4.120 -0.000 0.000 0.260 141 V C 1.952 178.157 176.094 0.185 0.000 1.100 141 V CA 1.997 64.442 62.300 0.240 0.000 1.122 141 V CB -0.493 31.530 31.823 0.333 0.000 0.721 141 V HN 0.457 nan 8.190 nan 0.000 0.483 142 S N 0.497 116.214 115.700 0.029 0.000 2.603 142 S HA 0.435 4.905 4.470 -0.000 0.000 0.220 142 S C 1.521 176.025 174.600 -0.161 0.000 0.967 142 S CA 0.892 59.024 58.200 -0.114 0.000 0.920 142 S CB 0.378 63.341 63.200 -0.394 0.000 0.773 142 S HN 1.266 nan 8.310 nan 0.000 0.529 143 G N 0.962 109.718 108.800 -0.074 0.000 2.273 143 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.162 143 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.162 143 G C 0.143 175.039 174.900 -0.007 0.000 1.006 143 G CA -0.621 44.371 45.100 -0.179 0.000 0.704 143 G HN 0.389 nan 8.290 nan 0.000 0.487 144 M N 2.884 122.503 119.600 0.032 0.000 3.213 144 M HA 0.443 4.923 4.480 -0.000 0.000 0.275 144 M C 0.458 176.998 176.300 0.400 0.000 1.424 144 M CA 0.534 55.878 55.300 0.073 0.000 1.561 144 M CB -0.022 32.476 32.600 -0.170 0.000 1.109 144 M HN 0.494 nan 8.290 nan 0.000 0.552 145 S N -0.154 115.776 115.700 0.383 0.000 2.588 145 S HA 0.992 5.462 4.470 -0.000 0.000 0.269 145 S C -0.554 173.902 174.600 -0.240 0.000 1.157 145 S CA -0.490 57.754 58.200 0.073 0.000 0.824 145 S CB 2.388 65.591 63.200 0.005 0.000 1.126 145 S HN 0.613 nan 8.310 nan 0.000 0.464 146 G N -0.111 108.113 108.800 -0.961 0.000 2.561 146 G HA2 0.624 4.583 3.960 -0.000 0.000 0.310 146 G HA3 0.624 4.583 3.960 -0.000 0.000 0.310 146 G C -1.606 172.762 174.900 -0.887 0.000 1.292 146 G CA -0.498 44.061 45.100 -0.902 0.000 0.811 146 G HN 0.903 nan 8.290 nan 0.000 0.482 147 T N 0.392 114.759 114.554 -0.311 0.000 2.829 147 T HA 0.552 4.902 4.350 -0.000 0.000 0.280 147 T C -0.952 173.882 174.700 0.223 0.000 0.999 147 T CA -0.282 61.794 62.100 -0.039 0.000 0.983 147 T CB 1.738 70.585 68.868 -0.036 0.000 0.968 147 T HN 0.627 nan 8.240 nan 0.000 0.446 148 L N 3.836 125.233 121.223 0.290 0.000 2.265 148 L HA 0.674 5.014 4.340 -0.000 0.000 0.289 148 L C -0.492 176.502 176.870 0.208 0.000 1.033 148 L CA -0.517 54.480 54.840 0.263 0.000 0.814 148 L CB 0.953 43.236 42.059 0.372 0.000 1.203 148 L HN 0.730 nan 8.230 nan 0.000 0.423 149 M N 5.891 125.549 119.600 0.097 0.000 2.129 149 M HA 0.519 4.999 4.480 -0.000 0.000 0.348 149 M C -1.492 174.853 176.300 0.074 0.000 1.116 149 M CA -0.571 54.776 55.300 0.077 0.000 1.022 149 M CB 1.121 33.716 32.600 -0.008 0.000 1.599 149 M HN 0.435 nan 8.290 nan 0.000 0.449 150 V N 7.159 127.170 119.914 0.162 0.000 2.293 150 V HA 0.352 4.472 4.120 -0.000 0.000 0.275 150 V C -0.131 176.054 176.094 0.152 0.000 1.021 150 V CA -0.638 61.733 62.300 0.118 0.000 0.815 150 V CB 0.852 32.774 31.823 0.165 0.000 1.025 150 V HN 0.828 nan 8.190 nan 0.000 0.448 151 L N 6.959 128.163 121.223 -0.032 0.000 2.371 151 L HA 0.414 4.753 4.340 -0.000 0.000 0.272 151 L C -2.144 174.743 176.870 0.028 0.000 1.124 151 L CA -1.703 53.106 54.840 -0.052 0.000 0.816 151 L CB 1.340 43.236 42.059 -0.271 0.000 1.129 151 L HN 0.363 nan 8.230 nan 0.000 0.448 152 P HA 0.048 nan 4.420 nan 0.000 0.268 152 P C 0.062 177.448 177.300 0.143 0.000 1.205 152 P CA -0.168 62.978 63.100 0.077 0.000 0.771 152 P CB 0.566 32.279 31.700 0.022 0.000 0.858 153 R N 1.906 122.493 120.500 0.144 0.000 2.152 153 R HA -0.167 4.173 4.340 -0.000 0.000 0.232 153 R C 0.895 177.233 176.300 0.064 0.000 1.117 153 R CA 1.511 57.693 56.100 0.137 0.000 0.981 153 R CB -0.251 30.082 30.300 0.054 0.000 0.870 153 R HN 0.418 nan 8.270 nan 0.000 0.451 154 D N -0.312 120.111 120.400 0.037 0.000 2.395 154 D HA 0.167 4.807 4.640 -0.000 0.000 0.226 154 D C -0.046 176.248 176.300 -0.010 0.000 1.146 154 D CA 0.780 54.782 54.000 0.004 0.000 0.830 154 D CB 0.303 41.100 40.800 -0.005 0.000 0.958 154 D HN 0.437 nan 8.370 nan 0.000 0.501 155 G N -0.029 108.771 108.800 0.001 0.000 2.782 155 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.228 155 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.228 155 G C -0.293 174.536 174.900 -0.117 0.000 1.372 155 G CA -0.401 44.665 45.100 -0.056 0.000 0.862 155 G HN 0.274 nan 8.290 nan 0.000 0.547 156 L N 0.364 121.477 121.223 -0.183 0.000 2.439 156 L HA 0.477 4.817 4.340 -0.000 0.000 0.269 156 L C 0.617 177.441 176.870 -0.076 0.000 1.179 156 L CA -0.228 54.480 54.840 -0.220 0.000 0.828 156 L CB 0.552 42.451 42.059 -0.267 0.000 1.106 156 L HN 0.449 nan 8.230 nan 0.000 0.467 157 K N 1.327 121.732 120.400 0.009 0.000 2.426 157 K HA 0.335 4.655 4.320 -0.000 0.000 0.251 157 K C -1.015 175.556 176.600 -0.049 0.000 0.941 157 K CA -0.854 55.420 56.287 -0.022 0.000 0.808 157 K CB 2.157 34.657 32.500 -0.000 0.000 1.265 157 K HN 0.593 nan 8.250 nan 0.000 0.432 158 D N 0.826 121.069 120.400 -0.262 0.000 2.411 158 D HA 0.198 4.838 4.640 -0.000 0.000 0.251 158 D C -1.763 174.417 176.300 -0.199 0.000 1.201 158 D CA -1.662 52.050 54.000 -0.480 0.000 0.996 158 D CB 0.315 40.591 40.800 -0.873 0.000 1.101 158 D HN 0.053 nan 8.370 nan 0.000 0.504 159 P HA -0.083 nan 4.420 nan 0.000 0.221 159 P C 0.614 177.908 177.300 -0.010 0.000 1.145 159 P CA 1.343 64.429 63.100 -0.022 0.000 0.795 159 P CB 0.164 31.887 31.700 0.038 0.000 0.775 160 Q N -1.833 117.949 119.800 -0.029 0.000 2.319 160 Q HA 0.346 4.686 4.340 -0.000 0.000 0.202 160 Q C 1.284 177.269 176.000 -0.024 0.000 0.896 160 Q CA 0.629 56.424 55.803 -0.014 0.000 0.942 160 Q CB -0.509 28.226 28.738 -0.004 0.000 1.083 160 Q HN 0.170 nan 8.270 nan 0.000 0.510 161 G N 0.231 109.008 108.800 -0.038 0.000 2.143 161 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.249 161 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.249 161 G C -0.047 174.824 174.900 -0.048 0.000 0.981 161 G CA -0.047 45.035 45.100 -0.030 0.000 0.665 161 G HN 0.239 nan 8.290 nan 0.000 0.528 162 K N 0.790 121.144 120.400 -0.077 0.000 2.126 162 K HA 0.453 4.773 4.320 -0.000 0.000 0.257 162 K C -2.363 174.176 176.600 -0.103 0.000 1.007 162 K CA -1.755 54.486 56.287 -0.078 0.000 0.928 162 K CB 0.912 33.367 32.500 -0.076 0.000 1.013 162 K HN 0.030 nan 8.250 nan 0.000 0.473 163 P HA 0.141 nan 4.420 nan 0.000 0.271 163 P C -0.821 176.425 177.300 -0.089 0.000 1.218 163 P CA 0.091 63.151 63.100 -0.068 0.000 0.780 163 P CB 0.557 32.234 31.700 -0.038 0.000 0.901 164 L N 3.048 124.218 121.223 -0.088 0.000 2.354 164 L HA 0.624 4.964 4.340 -0.000 0.000 0.264 164 L C 0.246 177.119 176.870 0.005 0.000 1.008 164 L CA -0.784 53.999 54.840 -0.095 0.000 0.819 164 L CB 2.056 43.994 42.059 -0.202 0.000 1.339 164 L HN 0.619 nan 8.230 nan 0.000 0.420 165 H N 0.277 119.315 119.070 -0.053 0.000 2.990 165 H HA 0.445 5.001 4.556 -0.000 0.000 0.336 165 H C -1.997 173.342 175.328 0.019 0.000 1.306 165 H CA -0.808 55.177 56.048 -0.106 0.000 1.118 165 H CB 1.691 31.350 29.762 -0.172 0.000 1.856 165 H HN 0.501 nan 8.280 nan 0.000 0.538 166 Y N -0.594 119.650 120.300 -0.093 0.000 2.485 166 Y HA 0.437 4.987 4.550 -0.000 0.000 0.345 166 Y C 0.010 175.967 175.900 0.095 0.000 0.998 166 Y CA -1.105 56.944 58.100 -0.084 0.000 1.059 166 Y CB 1.260 39.700 38.460 -0.033 0.000 1.234 166 Y HN 0.453 nan 8.280 nan 0.000 0.461 167 D N 0.712 121.224 120.400 0.187 0.000 2.366 167 D HA 0.073 4.713 4.640 -0.000 0.000 0.205 167 D C 0.100 176.460 176.300 0.099 0.000 1.022 167 D CA 0.722 54.800 54.000 0.131 0.000 0.868 167 D CB 0.479 41.358 40.800 0.132 0.000 0.953 167 D HN 0.521 nan 8.370 nan 0.000 0.514 168 R N 0.116 120.706 120.500 0.150 0.000 2.604 168 R HA 0.577 4.917 4.340 -0.000 0.000 0.270 168 R C -2.007 174.282 176.300 -0.019 0.000 1.052 168 R CA -0.515 55.590 56.100 0.008 0.000 0.902 168 R CB 1.724 31.976 30.300 -0.081 0.000 1.233 168 R HN -0.122 nan 8.270 nan 0.000 0.455 169 A N 3.091 125.803 122.820 -0.180 0.000 2.355 169 A HA 0.752 5.072 4.320 -0.000 0.000 0.317 169 A C -1.739 175.598 177.584 -0.412 0.000 1.094 169 A CA -0.454 51.430 52.037 -0.256 0.000 0.764 169 A CB 0.857 19.771 19.000 -0.144 0.000 1.230 169 A HN 0.554 nan 8.150 nan 0.000 0.448 170 Y N -0.180 120.096 120.300 -0.041 0.000 2.499 170 Y HA 0.684 5.234 4.550 -0.000 0.000 0.347 170 Y C 0.566 176.425 175.900 -0.067 0.000 0.987 170 Y CA -0.523 57.555 58.100 -0.037 0.000 1.044 170 Y CB 2.632 41.066 38.460 -0.044 0.000 1.245 170 Y HN 0.574 nan 8.280 nan 0.000 0.461 171 T N 3.786 118.417 114.554 0.128 0.000 2.809 171 T HA 0.703 5.053 4.350 -0.000 0.000 0.284 171 T C -1.289 173.392 174.700 -0.031 0.000 0.992 171 T CA -0.398 61.715 62.100 0.021 0.000 0.957 171 T CB -0.066 68.809 68.868 0.012 0.000 0.942 171 T HN 0.389 nan 8.240 nan 0.000 0.439 172 I N 4.387 124.868 120.570 -0.149 0.000 2.389 172 I HA 0.545 4.714 4.170 -0.000 0.000 0.288 172 I C 0.708 176.570 176.117 -0.426 0.000 0.999 172 I CA -0.359 60.746 61.300 -0.324 0.000 1.129 172 I CB 1.962 39.625 38.000 -0.562 0.000 1.288 172 I HN 0.713 nan 8.210 nan 0.000 0.444 173 G N 4.274 112.930 108.800 -0.240 0.000 2.368 173 G HA2 0.548 4.508 3.960 -0.000 0.000 0.320 173 G HA3 0.548 4.508 3.960 -0.000 0.000 0.320 173 G C -0.916 173.823 174.900 -0.268 0.000 1.158 173 G CA -0.395 44.549 45.100 -0.259 0.000 0.912 173 G HN 0.595 nan 8.290 nan 0.000 0.456 174 E N 1.940 121.858 120.200 -0.469 0.000 2.151 174 E HA 0.526 4.876 4.350 -0.000 0.000 0.275 174 E C -1.331 175.004 176.600 -0.440 0.000 0.936 174 E CA -0.705 55.612 56.400 -0.137 0.000 0.777 174 E CB 0.945 30.726 29.700 0.135 0.000 1.108 174 E HN 0.262 nan 8.360 nan 0.000 0.401 175 F N 3.979 123.971 119.950 0.070 0.000 2.445 175 F HA 0.178 4.705 4.527 -0.000 0.000 0.348 175 F C -0.322 175.483 175.800 0.007 0.000 1.125 175 F CA -1.120 56.897 58.000 0.029 0.000 0.983 175 F CB 1.238 40.241 39.000 0.006 0.000 1.198 175 F HN 0.359 nan 8.300 nan 0.000 0.436 176 D N 4.948 125.408 120.400 0.101 0.000 2.339 176 D HA 0.250 4.890 4.640 -0.000 0.000 0.256 176 D C -0.417 175.829 176.300 -0.090 0.000 1.214 176 D CA 0.025 54.014 54.000 -0.019 0.000 0.877 176 D CB 1.213 42.025 40.800 0.019 0.000 1.111 176 D HN 0.382 nan 8.370 nan 0.000 0.478 177 L N 1.759 122.838 121.223 -0.240 0.000 2.331 177 L HA 0.347 4.687 4.340 -0.000 0.000 0.275 177 L C -0.617 175.980 176.870 -0.454 0.000 1.022 177 L CA -1.170 53.574 54.840 -0.162 0.000 0.812 177 L CB 1.166 43.191 42.059 -0.058 0.000 1.257 177 L HN 0.355 nan 8.230 nan 0.000 0.435 178 Y N 2.497 122.870 120.300 0.121 0.000 2.562 178 Y HA 0.356 4.905 4.550 -0.000 0.000 0.363 178 Y C -0.225 175.762 175.900 0.145 0.000 0.991 178 Y CA -0.737 57.439 58.100 0.127 0.000 1.121 178 Y CB 0.468 38.990 38.460 0.102 0.000 1.159 178 Y HN 0.258 nan 8.280 nan 0.000 0.651 179 I N 3.690 124.389 120.570 0.214 0.000 2.371 179 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 179 I C -2.310 174.032 176.117 0.376 0.000 1.028 179 I CA -3.207 58.231 61.300 0.230 0.000 1.345 179 I CB 0.554 38.560 38.000 0.010 0.000 1.407 179 I HN 0.183 nan 8.210 nan 0.000 0.501 180 P HA 0.297 nan 4.420 nan 0.000 0.274 180 P C -0.651 176.819 177.300 0.283 0.000 1.237 180 P CA -0.438 62.840 63.100 0.297 0.000 0.793 180 P CB 0.898 32.775 31.700 0.295 0.000 0.977 181 K N 0.451 120.930 120.400 0.132 0.000 2.281 181 K HA 0.669 4.989 4.320 -0.000 0.000 0.242 181 K C 0.424 177.026 176.600 0.003 0.000 0.971 181 K CA -0.856 55.431 56.287 0.001 0.000 0.834 181 K CB 1.711 34.134 32.500 -0.128 0.000 1.181 181 K HN 0.526 nan 8.250 nan 0.000 0.435 182 G N 0.621 109.402 108.800 -0.031 0.000 2.535 182 G HA2 0.232 4.192 3.960 -0.000 0.000 0.303 182 G HA3 0.232 4.192 3.960 -0.000 0.000 0.303 182 G C -1.859 173.020 174.900 -0.034 0.000 1.237 182 G CA -1.259 43.826 45.100 -0.024 0.000 0.986 182 G HN 0.318 nan 8.290 nan 0.000 0.494 183 P HA -0.030 nan 4.420 nan 0.000 0.222 183 P C 0.940 178.219 177.300 -0.035 0.000 1.147 183 P CA 1.216 64.301 63.100 -0.026 0.000 0.790 183 P CB 0.133 31.823 31.700 -0.017 0.000 0.780 184 D N -1.555 118.821 120.400 -0.040 0.000 2.363 184 D HA 0.057 4.697 4.640 -0.000 0.000 0.226 184 D C 1.478 177.739 176.300 -0.065 0.000 1.020 184 D CA 0.649 54.622 54.000 -0.045 0.000 0.892 184 D CB -1.086 39.690 40.800 -0.039 0.000 0.900 184 D HN 0.209 nan 8.370 nan 0.000 0.531 185 G N 0.001 108.750 108.800 -0.084 0.000 2.184 185 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.264 185 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.264 185 G C 0.151 174.931 174.900 -0.199 0.000 0.975 185 G CA 0.412 45.435 45.100 -0.128 0.000 0.642 185 G HN 0.505 nan 8.290 nan 0.000 0.536 186 K N -0.438 119.867 120.400 -0.157 0.000 2.098 186 K HA 0.544 4.864 4.320 -0.000 0.000 0.261 186 K C -0.118 176.384 176.600 -0.165 0.000 0.987 186 K CA -0.906 55.283 56.287 -0.164 0.000 0.916 186 K CB 0.907 33.370 32.500 -0.062 0.000 1.039 186 K HN 0.113 nan 8.250 nan 0.000 0.455 187 Y N 1.672 121.976 120.300 0.007 0.000 2.497 187 Y HA 0.000 4.550 4.550 -0.000 0.000 0.334 187 Y C 0.768 176.641 175.900 -0.045 0.000 1.199 187 Y CA 0.325 58.434 58.100 0.014 0.000 1.425 187 Y CB 0.398 38.890 38.460 0.054 0.000 1.291 187 Y HN 0.238 nan 8.280 nan 0.000 0.562 188 K N 2.073 122.528 120.400 0.091 0.000 2.218 188 K HA 0.137 4.457 4.320 -0.000 0.000 0.276 188 K C -0.892 175.529 176.600 -0.298 0.000 1.022 188 K CA -0.635 55.539 56.287 -0.187 0.000 0.946 188 K CB 0.636 32.942 32.500 -0.323 0.000 1.000 188 K HN 0.545 nan 8.250 nan 0.000 0.468 189 D N 1.812 121.989 120.400 -0.371 0.000 2.278 189 D HA 0.231 4.871 4.640 -0.000 0.000 0.245 189 D C -1.456 174.599 176.300 -0.409 0.000 1.052 189 D CA -0.400 53.444 54.000 -0.260 0.000 0.834 189 D CB 0.640 41.375 40.800 -0.108 0.000 1.194 189 D HN 0.236 nan 8.370 nan 0.000 0.481 190 Y N 1.088 121.417 120.300 0.048 0.000 2.393 190 Y HA 0.494 5.044 4.550 -0.000 0.000 0.341 190 Y C 1.174 177.100 175.900 0.044 0.000 0.988 190 Y CA -0.935 57.196 58.100 0.052 0.000 1.078 190 Y CB 2.251 40.754 38.460 0.072 0.000 1.203 190 Y HN 0.482 nan 8.280 nan 0.000 0.453 191 A N 1.435 124.370 122.820 0.191 0.000 2.014 191 A HA 0.062 4.382 4.320 -0.000 0.000 0.218 191 A C 0.861 178.515 177.584 0.116 0.000 1.163 191 A CA 1.660 53.767 52.037 0.117 0.000 0.652 191 A CB -0.488 18.564 19.000 0.087 0.000 0.808 191 A HN 0.708 nan 8.150 nan 0.000 0.449 192 T N -5.244 109.398 114.554 0.147 0.000 2.896 192 T HA 0.471 4.821 4.350 -0.000 0.000 0.297 192 T C 0.560 175.339 174.700 0.133 0.000 1.108 192 T CA -0.230 61.938 62.100 0.114 0.000 1.004 192 T CB 1.000 69.920 68.868 0.088 0.000 1.159 192 T HN 0.099 nan 8.240 nan 0.000 0.499 193 L N 2.092 123.386 121.223 0.118 0.000 2.013 193 L HA 0.051 4.391 4.340 -0.000 0.000 0.212 193 L C 2.808 179.838 176.870 0.265 0.000 1.073 193 L CA 2.847 57.790 54.840 0.172 0.000 0.753 193 L CB -1.365 40.753 42.059 0.099 0.000 0.890 193 L HN 0.980 nan 8.230 nan 0.000 0.432 194 A N -1.098 121.836 122.820 0.190 0.000 1.940 194 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 194 A C 2.169 179.771 177.584 0.029 0.000 1.176 194 A CA 1.870 53.986 52.037 0.132 0.000 0.631 194 A CB -0.679 18.362 19.000 0.068 0.000 0.814 194 A HN 0.636 nan 8.150 nan 0.000 0.446 195 E N 0.096 120.310 120.200 0.023 0.000 2.268 195 E HA -0.123 4.226 4.350 -0.000 0.000 0.195 195 E C 2.143 178.546 176.600 -0.328 0.000 0.995 195 E CA 1.101 57.488 56.400 -0.022 0.000 0.836 195 E CB -0.108 29.668 29.700 0.128 0.000 0.763 195 E HN 0.823 nan 8.360 nan 0.000 0.491 196 S N -0.347 115.052 115.700 -0.502 0.000 2.489 196 S HA -0.137 4.333 4.470 -0.000 0.000 0.228 196 S C 1.816 176.098 174.600 -0.531 0.000 0.995 196 S CA 0.102 57.697 58.200 -1.009 0.000 0.934 196 S CB -0.266 62.638 63.200 -0.494 0.000 0.771 196 S HN 0.371 nan 8.310 nan 0.000 0.522 197 Y N 2.970 122.936 120.300 -0.557 0.000 2.049 197 Y HA 0.027 4.577 4.550 -0.000 0.000 0.277 197 Y C 2.524 178.083 175.900 -0.568 0.000 1.143 197 Y CA 1.598 59.181 58.100 -0.860 0.000 1.115 197 Y CB -1.165 36.694 38.460 -1.003 0.000 0.975 197 Y HN 0.255 nan 8.280 nan 0.000 0.487 198 G N -0.228 108.283 108.800 -0.482 0.000 2.446 198 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 198 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 198 G C 1.346 176.033 174.900 -0.355 0.000 1.168 198 G CA 1.221 46.047 45.100 -0.456 0.000 0.771 198 G HN 0.440 nan 8.290 nan 0.000 0.551 199 D N 0.125 120.388 120.400 -0.228 0.000 2.149 199 D HA -0.070 4.570 4.640 -0.000 0.000 0.198 199 D C 2.741 178.976 176.300 -0.109 0.000 0.990 199 D CA 1.459 55.401 54.000 -0.096 0.000 0.839 199 D CB -0.558 40.278 40.800 0.060 0.000 0.948 199 D HN 0.241 nan 8.370 nan 0.000 0.460 200 T N 0.439 114.875 114.554 -0.197 0.000 2.777 200 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 200 T C 2.272 176.859 174.700 -0.188 0.000 1.040 200 T CA 0.688 62.721 62.100 -0.111 0.000 1.141 200 T CB -0.336 68.484 68.868 -0.079 0.000 0.868 200 T HN -0.029 nan 8.240 nan 0.000 0.444 201 V N 1.826 121.488 119.914 -0.420 0.000 2.332 201 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 201 V C 2.793 178.751 176.094 -0.227 0.000 1.055 201 V CA 1.544 63.610 62.300 -0.391 0.000 1.038 201 V CB -0.617 30.846 31.823 -0.600 0.000 0.651 201 V HN 0.419 nan 8.190 nan 0.000 0.450 202 Q N -0.397 119.293 119.800 -0.183 0.000 2.084 202 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 202 Q C 2.367 178.342 176.000 -0.041 0.000 0.978 202 Q CA 1.605 57.350 55.803 -0.097 0.000 0.844 202 Q CB -0.704 27.992 28.738 -0.070 0.000 0.898 202 Q HN 0.594 nan 8.270 nan 0.000 0.426 203 V N 0.831 120.745 119.914 -0.000 0.000 2.358 203 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 203 V C 2.375 178.510 176.094 0.069 0.000 1.047 203 V CA 1.593 63.950 62.300 0.095 0.000 1.035 203 V CB -0.608 31.335 31.823 0.200 0.000 0.658 203 V HN 0.293 nan 8.190 nan 0.000 0.452 204 M N -0.380 119.154 119.600 -0.110 0.000 2.106 204 M HA -0.238 4.242 4.480 -0.000 0.000 0.259 204 M C 2.352 178.493 176.300 -0.264 0.000 1.068 204 M CA 1.983 56.998 55.300 -0.476 0.000 1.100 204 M CB -0.501 31.823 32.600 -0.459 0.000 1.351 204 M HN 0.185 nan 8.290 nan 0.000 0.404 205 R N -0.379 120.035 120.500 -0.142 0.000 2.237 205 R HA -0.069 4.271 4.340 -0.000 0.000 0.219 205 R C 2.170 178.449 176.300 -0.035 0.000 1.080 205 R CA 1.607 57.655 56.100 -0.087 0.000 0.995 205 R CB -0.603 29.652 30.300 -0.075 0.000 0.875 205 R HN 0.543 nan 8.270 nan 0.000 0.462 206 T N -1.619 112.935 114.554 0.001 0.000 3.085 206 T HA 0.040 4.390 4.350 -0.000 0.000 0.263 206 T C 1.176 175.915 174.700 0.066 0.000 1.127 206 T CA 0.425 62.549 62.100 0.039 0.000 1.103 206 T CB -0.127 68.781 68.868 0.068 0.000 0.921 206 T HN 0.305 nan 8.240 nan 0.000 0.510 207 L N -0.274 120.994 121.223 0.076 0.000 4.696 207 L HA -0.143 4.197 4.340 -0.000 0.000 0.425 207 L C -0.337 176.674 176.870 0.236 0.000 1.115 207 L CA 0.735 55.653 54.840 0.130 0.000 0.996 207 L CB -2.856 39.245 42.059 0.070 0.000 2.077 207 L HN 0.359 nan 8.230 nan 0.000 0.792 208 T N 0.749 115.460 114.554 0.263 0.000 2.821 208 T HA 0.493 4.843 4.350 -0.000 0.000 0.307 208 T C -2.233 172.557 174.700 0.151 0.000 1.034 208 T CA -1.134 61.070 62.100 0.174 0.000 0.953 208 T CB 1.624 70.554 68.868 0.103 0.000 0.968 208 T HN -0.116 nan 8.240 nan 0.000 0.462 209 P HA 0.153 nan 4.420 nan 0.000 0.271 209 P C 0.866 178.055 177.300 -0.184 0.000 1.218 209 P CA -0.347 62.483 63.100 -0.449 0.000 0.780 209 P CB 0.679 32.119 31.700 -0.434 0.000 0.901 210 S N 0.975 116.589 115.700 -0.143 0.000 2.414 210 S HA -0.031 4.439 4.470 -0.000 0.000 0.227 210 S C 0.505 174.894 174.600 -0.353 0.000 1.022 210 S CA 0.773 58.935 58.200 -0.062 0.000 0.958 210 S CB -0.586 62.717 63.200 0.171 0.000 0.797 210 S HN 0.524 nan 8.310 nan 0.000 0.493 211 H N -0.589 118.384 119.070 -0.161 0.000 2.996 211 H HA 0.548 5.104 4.556 -0.000 0.000 0.368 211 H C -1.473 173.766 175.328 -0.148 0.000 1.185 211 H CA -0.877 55.084 56.048 -0.145 0.000 1.160 211 H CB 1.672 31.337 29.762 -0.161 0.000 1.820 211 H HN 0.135 nan 8.280 nan 0.000 0.547 212 I N 2.797 123.367 120.570 -0.001 0.000 2.497 212 I HA 0.227 4.396 4.170 -0.000 0.000 0.284 212 I C -0.258 175.846 176.117 -0.020 0.000 1.060 212 I CA -0.951 60.341 61.300 -0.014 0.000 1.071 212 I CB 1.925 39.895 38.000 -0.050 0.000 1.216 212 I HN 0.222 nan 8.210 nan 0.000 0.442 213 V N 2.005 121.961 119.914 0.070 0.000 2.769 213 V HA 0.616 4.736 4.120 -0.000 0.000 0.312 213 V C -0.705 175.558 176.094 0.281 0.000 1.061 213 V CA -0.706 61.633 62.300 0.065 0.000 0.931 213 V CB 2.109 33.962 31.823 0.050 0.000 1.010 213 V HN 0.325 nan 8.190 nan 0.000 0.433 214 F N 2.757 122.729 119.950 0.037 0.000 2.410 214 F HA 0.514 5.040 4.527 -0.000 0.000 0.348 214 F C 1.160 177.006 175.800 0.076 0.000 1.106 214 F CA -0.691 57.340 58.000 0.052 0.000 1.163 214 F CB 0.144 39.147 39.000 0.004 0.000 1.129 214 F HN 0.831 nan 8.300 nan 0.000 0.516 215 N N 1.598 120.491 118.700 0.322 0.000 2.721 215 N HA -0.187 4.552 4.740 -0.000 0.000 0.249 215 N C 0.940 176.475 175.510 0.042 0.000 1.072 215 N CA 1.363 54.512 53.050 0.166 0.000 0.710 215 N CB -1.204 37.349 38.487 0.111 0.000 0.993 215 N HN 1.069 nan 8.380 nan 0.000 0.547 216 G N -1.900 106.895 108.800 -0.008 0.000 2.232 216 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.226 216 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.226 216 G C 0.016 174.856 174.900 -0.100 0.000 0.996 216 G CA 0.515 45.525 45.100 -0.150 0.000 0.626 216 G HN 0.703 nan 8.290 nan 0.000 0.509 217 K N -0.163 120.213 120.400 -0.041 0.000 2.578 217 K HA 0.531 4.850 4.320 -0.000 0.000 0.269 217 K C -0.073 176.502 176.600 -0.042 0.000 0.941 217 K CA -0.668 55.584 56.287 -0.059 0.000 0.847 217 K CB 1.933 34.398 32.500 -0.058 0.000 1.397 217 K HN 0.234 nan 8.250 nan 0.000 0.422 218 V N 2.708 122.590 119.914 -0.053 0.000 2.617 218 V HA 0.136 4.256 4.120 -0.000 0.000 0.304 218 V C 1.407 177.459 176.094 -0.068 0.000 1.040 218 V CA 1.813 64.076 62.300 -0.062 0.000 1.149 218 V CB 0.432 32.237 31.823 -0.030 0.000 0.914 218 V HN 1.093 nan 8.190 nan 0.000 0.487 219 G N 3.804 112.541 108.800 -0.105 0.000 2.162 219 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 219 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 219 G C 1.019 175.877 174.900 -0.071 0.000 0.976 219 G CA 0.571 45.606 45.100 -0.108 0.000 0.655 219 G HN 1.426 nan 8.290 nan 0.000 0.533 220 A N -0.356 122.442 122.820 -0.036 0.000 1.927 220 A HA 0.131 4.451 4.320 -0.000 0.000 0.220 220 A C 1.859 179.444 177.584 0.002 0.000 1.185 220 A CA 1.747 53.783 52.037 -0.002 0.000 0.639 220 A CB -0.208 18.813 19.000 0.035 0.000 0.820 220 A HN 1.018 nan 8.150 nan 0.000 0.451 221 L N 0.853 122.079 121.223 0.005 0.000 3.084 221 L HA 0.225 4.564 4.340 -0.000 0.000 0.238 221 L C 0.316 177.150 176.870 -0.061 0.000 1.327 221 L CA -0.027 54.816 54.840 0.005 0.000 1.094 221 L CB -0.312 41.795 42.059 0.081 0.000 1.477 221 L HN 0.504 nan 8.230 nan 0.000 0.514 222 T N -4.319 110.185 114.554 -0.082 0.000 2.887 222 T HA 0.799 5.148 4.350 -0.000 0.000 0.292 222 T C 0.600 175.319 174.700 0.032 0.000 1.087 222 T CA 0.048 62.096 62.100 -0.087 0.000 1.009 222 T CB 2.588 71.293 68.868 -0.271 0.000 1.203 222 T HN 0.332 nan 8.240 nan 0.000 0.518 223 G N 1.256 110.124 108.800 0.113 0.000 2.583 223 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.292 223 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.292 223 G C 1.299 176.236 174.900 0.062 0.000 1.203 223 G CA 1.165 46.316 45.100 0.084 0.000 0.987 223 G HN 1.910 nan 8.290 nan 0.000 0.554 224 A N -0.378 122.468 122.820 0.043 0.000 2.024 224 A HA -0.019 4.301 4.320 -0.000 0.000 0.220 224 A C 1.868 179.472 177.584 0.035 0.000 1.164 224 A CA 2.327 54.386 52.037 0.037 0.000 0.643 224 A CB -0.353 18.665 19.000 0.030 0.000 0.806 224 A HN 0.658 nan 8.150 nan 0.000 0.451 225 N N -0.058 118.660 118.700 0.029 0.000 2.235 225 N HA 0.275 5.015 4.740 -0.000 0.000 0.209 225 N C 0.366 175.882 175.510 0.009 0.000 1.122 225 N CA 0.628 53.690 53.050 0.020 0.000 0.845 225 N CB 0.066 38.561 38.487 0.014 0.000 1.004 225 N HN 0.448 nan 8.380 nan 0.000 0.499 226 A N 0.985 123.822 122.820 0.028 0.000 2.520 226 A HA 0.190 4.510 4.320 -0.000 0.000 0.235 226 A C 0.727 178.283 177.584 -0.047 0.000 1.065 226 A CA -0.083 51.971 52.037 0.029 0.000 0.764 226 A CB 0.171 19.230 19.000 0.097 0.000 1.002 226 A HN 0.263 nan 8.150 nan 0.000 0.502 227 L N 1.194 122.328 121.223 -0.148 0.000 2.464 227 L HA 0.415 4.755 4.340 -0.000 0.000 0.264 227 L C 1.017 177.784 176.870 -0.171 0.000 1.199 227 L CA 0.042 54.649 54.840 -0.389 0.000 0.818 227 L CB 0.452 42.061 42.059 -0.751 0.000 1.102 227 L HN 0.917 nan 8.230 nan 0.000 0.473 228 T N -1.060 113.456 114.554 -0.063 0.000 2.906 228 T HA 0.873 5.223 4.350 -0.000 0.000 0.295 228 T C -0.618 174.129 174.700 0.079 0.000 1.061 228 T CA -0.522 61.593 62.100 0.025 0.000 1.000 228 T CB 2.375 71.284 68.868 0.069 0.000 1.103 228 T HN 0.892 nan 8.240 nan 0.000 0.486 229 A N 1.580 124.359 122.820 -0.067 0.000 2.493 229 A HA 0.899 5.219 4.320 -0.000 0.000 0.300 229 A C -1.551 175.969 177.584 -0.107 0.000 1.152 229 A CA -1.213 50.778 52.037 -0.076 0.000 0.643 229 A CB 1.339 20.222 19.000 -0.195 0.000 1.316 229 A HN 1.240 nan 8.150 nan 0.000 0.469 230 K N -0.088 120.288 120.400 -0.040 0.000 2.435 230 K HA 0.733 5.053 4.320 -0.000 0.000 0.251 230 K C -0.976 175.661 176.600 0.062 0.000 0.954 230 K CA -0.839 55.450 56.287 0.004 0.000 0.820 230 K CB 1.840 34.362 32.500 0.035 0.000 1.292 230 K HN 0.403 nan 8.250 nan 0.000 0.436 231 V N 1.942 121.907 119.914 0.085 0.000 2.681 231 V HA 0.070 4.190 4.120 -0.000 0.000 0.306 231 V C 1.473 177.621 176.094 0.090 0.000 1.077 231 V CA 2.072 64.444 62.300 0.119 0.000 1.224 231 V CB -0.018 31.866 31.823 0.102 0.000 0.879 231 V HN 1.152 nan 8.190 nan 0.000 0.494 232 G N 3.481 112.330 108.800 0.082 0.000 2.195 232 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.246 232 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.246 232 G C 0.168 175.107 174.900 0.065 0.000 0.984 232 G CA 0.310 45.440 45.100 0.051 0.000 0.633 232 G HN 0.747 nan 8.290 nan 0.000 0.525 233 E N 1.045 121.308 120.200 0.106 0.000 2.283 233 E HA 0.534 4.884 4.350 -0.000 0.000 0.278 233 E C -0.256 176.416 176.600 0.120 0.000 1.027 233 E CA -0.154 56.320 56.400 0.123 0.000 0.843 233 E CB 0.579 30.365 29.700 0.144 0.000 1.062 233 E HN 0.107 nan 8.360 nan 0.000 0.401 234 T N 3.432 118.030 114.554 0.072 0.000 2.744 234 T HA 0.313 4.663 4.350 -0.000 0.000 0.291 234 T C -0.497 174.268 174.700 0.109 0.000 0.957 234 T CA -0.696 61.409 62.100 0.008 0.000 1.002 234 T CB 0.709 69.499 68.868 -0.130 0.000 0.919 234 T HN 0.350 nan 8.240 nan 0.000 0.468 235 V N 2.723 122.722 119.914 0.142 0.000 2.513 235 V HA 0.766 4.886 4.120 -0.000 0.000 0.299 235 V C -0.426 175.739 176.094 0.117 0.000 1.035 235 V CA -1.260 61.153 62.300 0.188 0.000 0.889 235 V CB 1.379 33.412 31.823 0.349 0.000 0.988 235 V HN 0.681 nan 8.190 nan 0.000 0.440 236 L N 5.661 126.892 121.223 0.013 0.000 2.275 236 L HA 0.614 4.954 4.340 -0.000 0.000 0.288 236 L C -0.631 176.214 176.870 -0.041 0.000 1.046 236 L CA -0.072 54.692 54.840 -0.126 0.000 0.805 236 L CB 0.864 42.537 42.059 -0.643 0.000 1.193 236 L HN 0.745 nan 8.230 nan 0.000 0.426 237 L N 7.105 128.346 121.223 0.030 0.000 2.295 237 L HA 0.474 4.813 4.340 -0.000 0.000 0.281 237 L C -0.473 176.461 176.870 0.107 0.000 1.018 237 L CA -0.382 54.485 54.840 0.045 0.000 0.841 237 L CB 1.164 43.211 42.059 -0.020 0.000 1.218 237 L HN 0.575 nan 8.230 nan 0.000 0.424 238 I N 2.458 123.060 120.570 0.053 0.000 2.371 238 I HA 0.202 4.372 4.170 -0.000 0.000 0.290 238 I C -0.262 175.905 176.117 0.084 0.000 1.028 238 I CA -0.161 61.178 61.300 0.064 0.000 1.345 238 I CB 0.804 38.798 38.000 -0.009 0.000 1.407 238 I HN 0.543 nan 8.210 nan 0.000 0.501 239 H N 4.507 123.607 119.070 0.050 0.000 2.823 239 H HA 0.425 4.981 4.556 -0.000 0.000 0.332 239 H C -0.748 174.545 175.328 -0.059 0.000 0.980 239 H CA -0.482 55.571 56.048 0.009 0.000 1.286 239 H CB 1.173 31.004 29.762 0.116 0.000 1.541 239 H HN 0.640 nan 8.280 nan 0.000 0.521 240 S N 4.531 120.174 115.700 -0.096 0.000 2.501 240 S HA 0.434 4.904 4.470 -0.000 0.000 0.301 240 S C -0.638 173.862 174.600 -0.167 0.000 1.096 240 S CA -0.976 57.153 58.200 -0.119 0.000 1.063 240 S CB 2.219 65.302 63.200 -0.196 0.000 1.042 240 S HN 0.626 nan 8.310 nan 0.000 0.494 241 Q N 1.066 120.779 119.800 -0.145 0.000 2.444 241 Q HA 0.475 4.815 4.340 -0.000 0.000 0.251 241 Q C 0.048 175.946 176.000 -0.170 0.000 0.939 241 Q CA -0.411 55.277 55.803 -0.192 0.000 0.740 241 Q CB 1.518 30.190 28.738 -0.110 0.000 1.308 241 Q HN 0.957 nan 8.270 nan 0.000 0.461 242 A N 3.072 125.759 122.820 -0.222 0.000 2.167 242 A HA -0.025 4.295 4.320 -0.000 0.000 0.214 242 A C 1.203 178.710 177.584 -0.129 0.000 1.151 242 A CA 1.446 53.382 52.037 -0.168 0.000 0.735 242 A CB 0.154 19.035 19.000 -0.199 0.000 0.802 242 A HN 0.614 nan 8.150 nan 0.000 0.467 243 N N -1.765 116.879 118.700 -0.093 0.000 2.218 243 N HA 0.140 4.879 4.740 -0.000 0.000 0.224 243 N C 0.132 175.639 175.510 -0.005 0.000 1.248 243 N CA 0.008 53.036 53.050 -0.037 0.000 0.875 243 N CB 0.560 39.055 38.487 0.012 0.000 1.165 243 N HN 0.327 nan 8.380 nan 0.000 0.485 244 R N 0.215 120.701 120.500 -0.023 0.000 2.668 244 R HA 0.249 4.589 4.340 -0.000 0.000 0.272 244 R C -1.545 174.713 176.300 -0.069 0.000 1.019 244 R CA -0.615 55.480 56.100 -0.007 0.000 0.894 244 R CB 0.953 31.280 30.300 0.045 0.000 1.228 244 R HN 0.016 nan 8.270 nan 0.000 0.460 245 D N 1.241 121.592 120.400 -0.081 0.000 2.423 245 D HA 0.137 4.777 4.640 -0.000 0.000 0.238 245 D C -0.123 176.059 176.300 -0.197 0.000 1.142 245 D CA 0.726 54.584 54.000 -0.236 0.000 0.884 245 D CB 1.565 42.291 40.800 -0.123 0.000 1.199 245 D HN 0.433 nan 8.370 nan 0.000 0.438 246 T N -0.439 113.904 114.554 -0.351 0.000 2.841 246 T HA 0.574 4.924 4.350 -0.000 0.000 0.296 246 T C -1.463 173.077 174.700 -0.268 0.000 1.166 246 T CA -0.981 60.985 62.100 -0.222 0.000 1.007 246 T CB 1.100 69.876 68.868 -0.153 0.000 1.253 246 T HN 0.512 nan 8.240 nan 0.000 0.511 247 R N 1.772 122.159 120.500 -0.189 0.000 2.629 247 R HA 0.405 4.745 4.340 -0.000 0.000 0.275 247 R C -3.200 172.869 176.300 -0.384 0.000 1.719 247 R CA -1.761 54.251 56.100 -0.147 0.000 1.472 247 R CB 0.725 31.059 30.300 0.057 0.000 1.237 247 R HN 0.314 nan 8.270 nan 0.000 0.589 248 P HA 0.059 nan 4.420 nan 0.000 0.269 248 P C -1.034 175.560 177.300 -1.178 0.000 1.215 248 P CA 0.120 62.588 63.100 -1.054 0.000 0.780 248 P CB 0.458 31.405 31.700 -1.256 0.000 0.898 249 H N 0.756 119.276 119.070 -0.918 0.000 3.086 249 H HA 0.551 5.107 4.556 -0.000 0.000 0.353 249 H C -2.057 173.189 175.328 -0.136 0.000 1.134 249 H CA -0.780 54.965 56.048 -0.506 0.000 1.248 249 H CB 0.675 30.335 29.762 -0.169 0.000 1.878 249 H HN 0.186 nan 8.280 nan 0.000 0.527 250 L N 6.127 127.074 121.223 -0.460 0.000 2.294 250 L HA 0.465 4.805 4.340 -0.000 0.000 0.283 250 L C -0.943 175.681 176.870 -0.410 0.000 1.015 250 L CA -0.354 54.404 54.840 -0.137 0.000 0.831 250 L CB 0.515 42.574 42.059 0.001 0.000 1.217 250 L HN 0.646 nan 8.230 nan 0.000 0.420 251 I N 6.220 126.771 120.570 -0.033 0.000 2.587 251 I HA 0.215 4.385 4.170 -0.000 0.000 0.284 251 I C 1.439 177.590 176.117 0.056 0.000 1.134 251 I CA 0.742 62.094 61.300 0.086 0.000 1.410 251 I CB 0.212 38.342 38.000 0.216 0.000 1.392 251 I HN 0.931 nan 8.210 nan 0.000 0.545 252 G N 4.201 112.978 108.800 -0.038 0.000 2.162 252 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.260 252 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.260 252 G C 0.298 175.224 174.900 0.043 0.000 0.976 252 G CA 0.029 45.111 45.100 -0.030 0.000 0.655 252 G HN 1.037 nan 8.290 nan 0.000 0.533 253 G N -1.460 107.204 108.800 -0.227 0.000 3.222 253 G HA2 0.879 4.839 3.960 -0.000 0.000 0.263 253 G HA3 0.879 4.839 3.960 -0.000 0.000 0.263 253 G C -1.041 173.190 174.900 -1.114 0.000 1.312 253 G CA -0.947 43.808 45.100 -0.575 0.000 0.934 253 G HN 0.517 nan 8.290 nan 0.000 0.577 254 F N -1.613 117.844 119.950 -0.823 0.000 2.685 254 F HA 0.589 5.116 4.527 -0.000 0.000 0.315 254 F C 0.528 176.150 175.800 -0.296 0.000 1.126 254 F CA -0.722 57.077 58.000 -0.335 0.000 0.950 254 F CB 2.029 40.937 39.000 -0.153 0.000 1.360 254 F HN 0.650 nan 8.300 nan 0.000 0.469 255 G N 0.958 109.787 108.800 0.048 0.000 2.546 255 G HA2 0.245 4.205 3.960 -0.000 0.000 0.320 255 G HA3 0.245 4.205 3.960 -0.000 0.000 0.320 255 G C 0.005 174.773 174.900 -0.221 0.000 0.984 255 G CA -0.286 44.575 45.100 -0.397 0.000 1.183 255 G HN 0.586 nan 8.290 nan 0.000 0.443 256 D N 2.031 122.365 120.400 -0.110 0.000 2.097 256 D HA -0.048 4.592 4.640 -0.000 0.000 0.195 256 D C 0.023 175.873 176.300 -0.750 0.000 0.989 256 D CA 1.188 54.977 54.000 -0.350 0.000 0.827 256 D CB 0.214 40.877 40.800 -0.228 0.000 0.966 256 D HN 0.583 nan 8.370 nan 0.000 0.456 257 W N -0.353 120.813 121.300 -0.222 0.000 2.900 257 W HA 0.509 5.169 4.660 -0.000 0.000 0.336 257 W C -1.173 175.065 176.519 -0.467 0.000 1.064 257 W CA -0.752 56.368 57.345 -0.374 0.000 1.237 257 W CB 1.639 30.881 29.460 -0.364 0.000 1.391 257 W HN -0.464 nan 8.180 nan 0.000 0.468 258 V N 2.660 122.354 119.914 -0.366 0.000 2.638 258 V HA 0.404 4.524 4.120 -0.000 0.000 0.306 258 V C -0.933 174.968 176.094 -0.321 0.000 1.052 258 V CA -1.006 61.074 62.300 -0.366 0.000 0.885 258 V CB 1.989 33.472 31.823 -0.567 0.000 0.999 258 V HN 0.560 nan 8.190 nan 0.000 0.424 259 W N 4.071 125.369 121.300 -0.004 0.000 2.296 259 W HA 0.316 4.976 4.660 -0.000 0.000 0.333 259 W C 1.164 177.682 176.519 -0.001 0.000 0.931 259 W CA -0.369 56.994 57.345 0.029 0.000 1.538 259 W CB 1.133 30.636 29.460 0.072 0.000 1.417 259 W HN 0.973 nan 8.180 nan 0.000 0.380 260 E N -0.241 120.064 120.200 0.175 0.000 2.208 260 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 260 E C 1.585 178.280 176.600 0.157 0.000 0.988 260 E CA 1.667 58.192 56.400 0.208 0.000 0.828 260 E CB -0.137 29.727 29.700 0.273 0.000 0.763 260 E HN 0.180 nan 8.360 nan 0.000 0.478 261 T N -2.952 111.676 114.554 0.124 0.000 3.113 261 T HA 0.282 4.632 4.350 -0.000 0.000 0.256 261 T C 1.537 176.210 174.700 -0.046 0.000 1.131 261 T CA 0.232 62.363 62.100 0.052 0.000 1.074 261 T CB 0.258 69.159 68.868 0.056 0.000 0.944 261 T HN 0.449 nan 8.240 nan 0.000 0.516 262 G N 1.637 110.422 108.800 -0.025 0.000 2.147 262 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.244 262 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.244 262 G C -0.221 174.313 174.900 -0.610 0.000 1.005 262 G CA -0.189 44.757 45.100 -0.256 0.000 0.713 262 G HN 0.545 nan 8.290 nan 0.000 0.515 263 K N -0.031 120.144 120.400 -0.375 0.000 2.507 263 K HA 0.508 4.828 4.320 -0.000 0.000 0.253 263 K C 0.370 176.843 176.600 -0.213 0.000 0.969 263 K CA -1.152 54.886 56.287 -0.416 0.000 0.908 263 K CB 0.768 33.149 32.500 -0.198 0.000 1.127 263 K HN -0.014 nan 8.250 nan 0.000 0.437 264 F N 0.860 120.641 119.950 -0.282 0.000 2.604 264 F HA -0.043 4.483 4.527 -0.000 0.000 0.298 264 F C 1.978 177.761 175.800 -0.030 0.000 1.131 264 F CA 0.410 58.164 58.000 -0.410 0.000 1.457 264 F CB -0.588 38.109 39.000 -0.504 0.000 1.095 264 F HN 0.618 nan 8.300 nan 0.000 0.574 265 A N -0.705 122.221 122.820 0.176 0.000 2.168 265 A HA -0.045 4.275 4.320 -0.000 0.000 0.215 265 A C 1.131 178.829 177.584 0.190 0.000 1.152 265 A CA 0.360 52.495 52.037 0.163 0.000 0.716 265 A CB -0.621 18.446 19.000 0.112 0.000 0.794 265 A HN 0.169 nan 8.150 nan 0.000 0.465 266 N N 1.125 119.975 118.700 0.249 0.000 2.524 266 N HA 0.304 5.044 4.740 -0.000 0.000 0.283 266 N C -2.933 172.763 175.510 0.310 0.000 1.142 266 N CA -1.381 51.813 53.050 0.240 0.000 0.984 266 N CB 0.578 39.197 38.487 0.220 0.000 1.155 266 N HN 0.128 nan 8.380 nan 0.000 0.467 267 P HA 0.161 nan 4.420 nan 0.000 0.271 267 P C -2.502 174.751 177.300 -0.078 0.000 1.216 267 P CA -0.828 62.321 63.100 0.082 0.000 0.771 267 P CB -0.033 31.694 31.700 0.045 0.000 0.864 268 P HA 0.170 nan 4.420 nan 0.000 0.274 268 P C -0.302 176.856 177.300 -0.236 0.000 1.237 268 P CA -0.149 62.512 63.100 -0.732 0.000 0.793 268 P CB 0.914 31.825 31.700 -1.315 0.000 0.977 269 Q N 0.711 120.380 119.800 -0.218 0.000 2.260 269 Q HA 0.321 4.661 4.340 -0.000 0.000 0.242 269 Q C 0.449 176.346 176.000 -0.172 0.000 0.932 269 Q CA -0.514 55.217 55.803 -0.119 0.000 0.891 269 Q CB 1.268 29.950 28.738 -0.093 0.000 1.222 269 Q HN 0.474 nan 8.270 nan 0.000 0.453 270 R N 0.297 120.656 120.500 -0.235 0.000 2.732 270 R HA 0.384 4.724 4.340 -0.000 0.000 0.278 270 R C -0.839 175.251 176.300 -0.349 0.000 0.976 270 R CA -0.635 55.167 56.100 -0.497 0.000 0.963 270 R CB 1.057 30.867 30.300 -0.817 0.000 1.150 270 R HN 0.533 nan 8.270 nan 0.000 0.478 271 D N 0.438 120.608 120.400 -0.384 0.000 3.017 271 D HA -0.135 4.505 4.640 -0.000 0.000 0.220 271 D C -0.348 175.954 176.300 0.002 0.000 1.141 271 D CA 0.791 54.643 54.000 -0.247 0.000 0.848 271 D CB -1.063 39.574 40.800 -0.271 0.000 1.102 271 D HN 0.480 nan 8.370 nan 0.000 0.427 272 L N 1.034 122.272 121.223 0.024 0.000 2.426 272 L HA 0.074 4.413 4.340 -0.000 0.000 0.271 272 L C 2.229 179.305 176.870 0.344 0.000 1.169 272 L CA 0.207 55.150 54.840 0.172 0.000 0.836 272 L CB 0.571 42.737 42.059 0.179 0.000 1.112 272 L HN 0.123 nan 8.230 nan 0.000 0.465 273 E N 0.680 121.063 120.200 0.304 0.000 2.102 273 E HA 0.023 4.372 4.350 -0.000 0.000 0.190 273 E C -0.183 176.623 176.600 0.344 0.000 0.971 273 E CA 0.496 57.049 56.400 0.255 0.000 0.821 273 E CB 0.300 30.101 29.700 0.168 0.000 0.777 273 E HN 0.594 nan 8.360 nan 0.000 0.460 274 T N 0.650 115.393 114.554 0.315 0.000 2.952 274 T HA 0.441 4.791 4.350 -0.000 0.000 0.305 274 T C -1.542 173.351 174.700 0.321 0.000 1.064 274 T CA -0.875 61.325 62.100 0.168 0.000 1.008 274 T CB 1.154 70.015 68.868 -0.013 0.000 1.078 274 T HN 0.399 nan 8.240 nan 0.000 0.459 275 W N 1.519 122.873 121.300 0.089 0.000 3.164 275 W HA 0.888 5.548 4.660 -0.000 0.000 0.325 275 W C -1.681 174.936 176.519 0.163 0.000 1.228 275 W CA -1.410 55.998 57.345 0.105 0.000 1.024 275 W CB 0.755 30.268 29.460 0.088 0.000 1.534 275 W HN 0.497 nan 8.180 nan 0.000 0.614 276 F N 2.614 122.685 119.950 0.202 0.000 2.536 276 F HA 0.525 5.052 4.527 -0.000 0.000 0.322 276 F C -1.095 174.753 175.800 0.081 0.000 1.144 276 F CA -1.874 56.160 58.000 0.057 0.000 0.924 276 F CB 0.982 40.014 39.000 0.052 0.000 1.181 276 F HN 0.137 nan 8.300 nan 0.000 0.438 277 I N 6.124 126.434 120.570 -0.433 0.000 2.330 277 I HA 0.368 4.537 4.170 -0.000 0.000 0.289 277 I C 0.145 175.883 176.117 -0.632 0.000 1.001 277 I CA -0.638 60.455 61.300 -0.345 0.000 1.193 277 I CB 1.235 39.111 38.000 -0.206 0.000 1.345 277 I HN 0.538 nan 8.210 nan 0.000 0.461 278 R N 3.313 123.567 120.500 -0.409 0.000 2.491 278 R HA 0.334 4.674 4.340 -0.000 0.000 0.283 278 R C 0.824 177.015 176.300 -0.181 0.000 1.072 278 R CA -0.187 55.733 56.100 -0.301 0.000 1.048 278 R CB 0.408 30.682 30.300 -0.044 0.000 0.983 278 R HN 0.822 nan 8.270 nan 0.000 0.450 279 G N 0.509 109.225 108.800 -0.140 0.000 2.305 279 G HA2 0.319 4.278 3.960 -0.000 0.000 0.243 279 G HA3 0.319 4.278 3.960 -0.000 0.000 0.243 279 G C 0.815 175.705 174.900 -0.017 0.000 1.288 279 G CA 0.241 45.298 45.100 -0.073 0.000 0.901 279 G HN 0.810 nan 8.290 nan 0.000 0.516 280 G N 0.208 109.008 108.800 0.000 0.000 2.130 280 G HA2 0.120 4.080 3.960 -0.000 0.000 0.216 280 G HA3 0.120 4.080 3.960 -0.000 0.000 0.216 280 G C 0.351 175.355 174.900 0.174 0.000 0.999 280 G CA 0.727 45.897 45.100 0.117 0.000 0.686 280 G HN 2.198 nan 8.290 nan 0.000 0.515 281 S N -1.649 114.078 115.700 0.046 0.000 2.625 281 S HA 0.958 5.428 4.470 -0.000 0.000 0.271 281 S C -0.468 174.112 174.600 -0.035 0.000 1.161 281 S CA 0.230 58.451 58.200 0.036 0.000 0.820 281 S CB 1.997 65.203 63.200 0.010 0.000 1.137 281 S HN 1.997 nan 8.310 nan 0.000 0.470 282 A N 0.167 122.953 122.820 -0.057 0.000 2.355 282 A HA 0.941 5.260 4.320 -0.000 0.000 0.317 282 A C 0.213 177.761 177.584 -0.060 0.000 1.094 282 A CA -0.361 51.641 52.037 -0.058 0.000 0.764 282 A CB 1.107 20.057 19.000 -0.084 0.000 1.230 282 A HN 1.608 nan 8.150 nan 0.000 0.448 283 G N -0.409 108.414 108.800 0.039 0.000 2.685 283 G HA2 0.826 4.786 3.960 -0.000 0.000 0.298 283 G HA3 0.826 4.786 3.960 -0.000 0.000 0.298 283 G C -0.673 174.321 174.900 0.156 0.000 1.277 283 G CA -0.177 44.980 45.100 0.095 0.000 0.986 283 G HN 1.782 nan 8.290 nan 0.000 0.487 284 A N -1.037 121.912 122.820 0.215 0.000 2.427 284 A HA 0.876 5.196 4.320 -0.000 0.000 0.298 284 A C -0.439 177.308 177.584 0.272 0.000 1.036 284 A CA 0.001 52.192 52.037 0.258 0.000 0.701 284 A CB 1.507 20.690 19.000 0.305 0.000 1.250 284 A HN 2.058 nan 8.150 nan 0.000 0.412 285 A N 2.294 125.205 122.820 0.152 0.000 2.371 285 A HA 0.779 5.099 4.320 -0.000 0.000 0.311 285 A C -0.931 176.697 177.584 0.074 0.000 1.068 285 A CA -0.432 51.569 52.037 -0.061 0.000 0.744 285 A CB 0.871 19.634 19.000 -0.395 0.000 1.239 285 A HN 0.853 nan 8.150 nan 0.000 0.435 286 L N 1.886 123.174 121.223 0.108 0.000 2.309 286 L HA 0.595 4.935 4.340 -0.000 0.000 0.282 286 L C -0.940 176.002 176.870 0.119 0.000 1.036 286 L CA -0.697 54.231 54.840 0.147 0.000 0.806 286 L CB 1.483 43.695 42.059 0.255 0.000 1.220 286 L HN 0.772 nan 8.230 nan 0.000 0.429 287 Y N 1.025 121.272 120.300 -0.089 0.000 2.433 287 Y HA 0.384 4.934 4.550 -0.000 0.000 0.337 287 Y C -0.690 175.052 175.900 -0.263 0.000 1.026 287 Y CA -0.897 57.072 58.100 -0.218 0.000 1.037 287 Y CB 2.116 40.360 38.460 -0.360 0.000 1.245 287 Y HN 0.480 nan 8.280 nan 0.000 0.443 288 T N 7.285 121.339 114.554 -0.834 0.000 2.733 288 T HA 0.373 4.723 4.350 -0.000 0.000 0.294 288 T C -0.586 173.498 174.700 -1.028 0.000 0.956 288 T CA -0.216 61.490 62.100 -0.657 0.000 0.987 288 T CB -0.305 68.369 68.868 -0.322 0.000 0.920 288 T HN 0.352 nan 8.240 nan 0.000 0.470 289 F N 2.645 122.302 119.950 -0.488 0.000 2.529 289 F HA 0.214 4.741 4.527 -0.000 0.000 0.365 289 F C 1.746 177.453 175.800 -0.156 0.000 1.102 289 F CA 0.123 57.944 58.000 -0.299 0.000 1.271 289 F CB 0.769 39.709 39.000 -0.100 0.000 1.120 289 F HN 0.472 nan 8.300 nan 0.000 0.579 290 K N 1.222 121.691 120.400 0.115 0.000 2.450 290 K HA 0.159 4.479 4.320 -0.000 0.000 0.206 290 K C -0.146 176.503 176.600 0.080 0.000 1.148 290 K CA 0.081 56.407 56.287 0.066 0.000 1.014 290 K CB 0.834 33.340 32.500 0.009 0.000 0.966 290 K HN 0.534 nan 8.250 nan 0.000 0.566 291 Q N 1.142 121.077 119.800 0.224 0.000 2.372 291 Q HA 0.375 4.715 4.340 -0.000 0.000 0.273 291 Q C -2.697 173.535 176.000 0.386 0.000 1.078 291 Q CA -2.055 53.842 55.803 0.158 0.000 0.806 291 Q CB 2.510 31.259 28.738 0.018 0.000 1.332 291 Q HN -0.027 nan 8.270 nan 0.000 0.435 292 P HA 0.551 nan 4.420 nan 0.000 0.276 292 P C -0.064 177.460 177.300 0.374 0.000 1.261 292 P CA 0.205 63.505 63.100 0.333 0.000 0.800 292 P CB 1.146 33.004 31.700 0.263 0.000 1.066 293 G N -1.371 107.595 108.800 0.276 0.000 2.334 293 G HA2 0.096 4.056 3.960 -0.000 0.000 0.315 293 G HA3 0.096 4.056 3.960 -0.000 0.000 0.315 293 G C -1.703 173.302 174.900 0.175 0.000 1.284 293 G CA -0.661 44.537 45.100 0.165 0.000 0.985 293 G HN 0.394 nan 8.290 nan 0.000 0.504 294 V N 1.264 121.213 119.914 0.059 0.000 2.333 294 V HA 0.545 4.665 4.120 -0.000 0.000 0.274 294 V C -0.418 175.699 176.094 0.039 0.000 1.028 294 V CA -0.565 61.779 62.300 0.073 0.000 0.851 294 V CB 0.397 32.194 31.823 -0.042 0.000 1.000 294 V HN 0.560 nan 8.190 nan 0.000 0.456 295 Y N 2.489 122.837 120.300 0.079 0.000 2.354 295 Y HA 0.686 5.236 4.550 -0.000 0.000 0.322 295 Y C 0.625 176.621 175.900 0.160 0.000 1.253 295 Y CA -0.509 57.680 58.100 0.148 0.000 1.272 295 Y CB 1.340 39.951 38.460 0.251 0.000 1.255 295 Y HN 0.671 nan 8.280 nan 0.000 0.500 296 A N 2.008 125.029 122.820 0.335 0.000 2.317 296 A HA 0.558 4.878 4.320 -0.000 0.000 0.327 296 A C -2.026 175.785 177.584 0.379 0.000 1.178 296 A CA -0.553 51.695 52.037 0.353 0.000 0.817 296 A CB 0.335 19.489 19.000 0.256 0.000 1.189 296 A HN 0.667 nan 8.150 nan 0.000 0.489 297 Y N 3.636 124.081 120.300 0.240 0.000 2.328 297 Y HA 0.595 5.145 4.550 -0.000 0.000 0.333 297 Y C -1.095 174.971 175.900 0.276 0.000 0.958 297 Y CA -1.344 56.891 58.100 0.226 0.000 1.167 297 Y CB 1.251 39.853 38.460 0.237 0.000 1.151 297 Y HN 0.791 nan 8.280 nan 0.000 0.470 298 L N 3.178 124.254 121.223 -0.245 0.000 2.540 298 L HA 0.537 4.877 4.340 -0.000 0.000 0.256 298 L C -1.281 175.446 176.870 -0.237 0.000 1.001 298 L CA -1.346 53.372 54.840 -0.203 0.000 0.843 298 L CB 1.205 43.091 42.059 -0.288 0.000 1.436 298 L HN 0.582 nan 8.230 nan 0.000 0.410 299 N N 0.709 119.308 118.700 -0.170 0.000 2.452 299 N HA 0.034 4.774 4.740 -0.000 0.000 0.266 299 N C 0.068 175.486 175.510 -0.152 0.000 1.175 299 N CA 0.280 53.239 53.050 -0.153 0.000 0.945 299 N CB 0.206 38.640 38.487 -0.089 0.000 1.063 299 N HN 0.810 nan 8.380 nan 0.000 0.472 300 H N 3.254 122.211 119.070 -0.188 0.000 2.645 300 H HA 0.065 4.621 4.556 -0.000 0.000 0.300 300 H C -0.366 174.896 175.328 -0.110 0.000 1.065 300 H CA -0.056 55.886 56.048 -0.177 0.000 1.173 300 H CB -0.189 29.404 29.762 -0.282 0.000 1.383 300 H HN 0.522 nan 8.280 nan 0.000 0.566 301 N N 1.504 120.209 118.700 0.008 0.000 2.415 301 N HA -0.007 4.733 4.740 -0.000 0.000 0.246 301 N C 1.042 176.522 175.510 -0.051 0.000 1.078 301 N CA -0.177 52.876 53.050 0.005 0.000 0.942 301 N CB 0.481 38.970 38.487 0.004 0.000 1.140 301 N HN 0.358 nan 8.380 nan 0.000 0.501 302 L N 3.801 124.996 121.223 -0.046 0.000 2.291 302 L HA -0.054 4.286 4.340 -0.000 0.000 0.214 302 L C 1.912 178.831 176.870 0.082 0.000 1.120 302 L CA 0.630 55.469 54.840 -0.000 0.000 0.799 302 L CB -0.088 41.973 42.059 0.002 0.000 0.925 302 L HN 0.570 nan 8.230 nan 0.000 0.446 303 I N -0.168 120.416 120.570 0.023 0.000 2.163 303 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 303 I C 2.406 178.511 176.117 -0.020 0.000 1.081 303 I CA 1.345 62.654 61.300 0.014 0.000 1.353 303 I CB -0.344 37.654 38.000 -0.003 0.000 1.054 303 I HN 0.237 nan 8.210 nan 0.000 0.407 304 E N 1.111 121.282 120.200 -0.047 0.000 2.118 304 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 304 E C 2.293 178.801 176.600 -0.155 0.000 0.992 304 E CA 1.408 57.757 56.400 -0.085 0.000 0.804 304 E CB -0.205 29.452 29.700 -0.071 0.000 0.741 304 E HN 0.557 nan 8.360 nan 0.000 0.458 305 A N 0.735 123.434 122.820 -0.201 0.000 1.832 305 A HA -0.109 4.211 4.320 -0.000 0.000 0.214 305 A C 1.861 179.207 177.584 -0.397 0.000 1.204 305 A CA 1.117 52.913 52.037 -0.400 0.000 0.606 305 A CB -0.676 17.989 19.000 -0.558 0.000 0.849 305 A HN 0.154 nan 8.150 nan 0.000 0.445 306 F N -0.221 119.641 119.950 -0.147 0.000 2.270 306 F HA 0.047 4.574 4.527 -0.000 0.000 0.295 306 F C 2.562 178.305 175.800 -0.095 0.000 1.087 306 F CA 1.165 59.097 58.000 -0.113 0.000 1.365 306 F CB 0.037 38.979 39.000 -0.097 0.000 1.056 306 F HN 0.153 nan 8.300 nan 0.000 0.506 307 E N 0.051 120.297 120.200 0.077 0.000 2.086 307 E HA 0.049 4.399 4.350 -0.000 0.000 0.190 307 E C 2.219 178.792 176.600 -0.045 0.000 0.975 307 E CA 0.913 57.321 56.400 0.013 0.000 0.813 307 E CB -0.198 29.501 29.700 -0.002 0.000 0.768 307 E HN 0.361 nan 8.360 nan 0.000 0.457 308 L N -1.152 120.023 121.223 -0.079 0.000 2.554 308 L HA 0.261 4.601 4.340 -0.000 0.000 0.225 308 L C 1.316 178.124 176.870 -0.103 0.000 1.104 308 L CA 0.592 55.366 54.840 -0.109 0.000 0.866 308 L CB 0.439 42.433 42.059 -0.109 0.000 1.047 308 L HN 0.260 nan 8.230 nan 0.000 0.468 309 G N 0.023 108.729 108.800 -0.158 0.000 2.205 309 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.180 309 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.180 309 G C 0.400 175.062 174.900 -0.397 0.000 1.004 309 G CA -0.152 44.824 45.100 -0.206 0.000 0.670 309 G HN 0.285 nan 8.290 nan 0.000 0.496 310 A N 0.243 122.770 122.820 -0.489 0.000 3.091 310 A HA 0.891 5.211 4.320 -0.000 0.000 0.264 310 A C 0.657 177.515 177.584 -1.210 0.000 1.673 310 A CA 1.152 52.676 52.037 -0.854 0.000 1.362 310 A CB -0.696 18.064 19.000 -0.400 0.000 1.137 310 A HN 2.117 nan 8.150 nan 0.000 0.617 311 A N 0.164 122.201 122.820 -1.306 0.000 2.555 311 A HA 0.786 5.106 4.320 -0.000 0.000 0.297 311 A C -0.121 177.198 177.584 -0.441 0.000 1.060 311 A CA 0.110 51.687 52.037 -0.768 0.000 0.710 311 A CB 0.783 19.396 19.000 -0.645 0.000 1.282 311 A HN 1.578 nan 8.150 nan 0.000 0.399 312 G N -0.086 108.702 108.800 -0.020 0.000 2.866 312 G HA2 0.716 4.676 3.960 -0.000 0.000 0.289 312 G HA3 0.716 4.676 3.960 -0.000 0.000 0.289 312 G C -1.291 173.706 174.900 0.161 0.000 1.396 312 G CA -0.564 44.545 45.100 0.016 0.000 0.848 312 G HN 0.863 nan 8.290 nan 0.000 0.515 313 H N -1.304 117.849 119.070 0.137 0.000 2.690 313 H HA 0.580 5.136 4.556 -0.000 0.000 0.368 313 H C -0.741 174.641 175.328 0.090 0.000 1.150 313 H CA -0.747 55.377 56.048 0.128 0.000 1.174 313 H CB 2.738 32.551 29.762 0.086 0.000 1.684 313 H HN 0.201 nan 8.280 nan 0.000 0.538 314 I N 2.320 123.044 120.570 0.255 0.000 2.439 314 I HA 0.206 4.376 4.170 -0.000 0.000 0.285 314 I C -0.538 175.636 176.117 0.094 0.000 1.021 314 I CA -0.641 60.713 61.300 0.091 0.000 1.091 314 I CB 1.840 39.864 38.000 0.040 0.000 1.242 314 I HN 0.339 nan 8.210 nan 0.000 0.439 315 K N 6.373 126.792 120.400 0.031 0.000 2.253 315 K HA 0.570 4.889 4.320 -0.000 0.000 0.277 315 K C -1.268 175.312 176.600 -0.033 0.000 1.053 315 K CA -0.398 55.913 56.287 0.039 0.000 0.892 315 K CB 1.184 33.710 32.500 0.044 0.000 1.102 315 K HN 0.436 nan 8.250 nan 0.000 0.469 316 V N 4.623 124.530 119.914 -0.013 0.000 2.417 316 V HA 0.247 4.366 4.120 -0.000 0.000 0.291 316 V C -0.273 175.837 176.094 0.027 0.000 1.024 316 V CA -0.965 61.271 62.300 -0.106 0.000 0.861 316 V CB 1.457 33.119 31.823 -0.269 0.000 0.985 316 V HN 0.763 nan 8.190 nan 0.000 0.436 317 E N 2.656 122.863 120.200 0.012 0.000 2.319 317 E HA 0.785 5.135 4.350 -0.000 0.000 0.268 317 E C 0.500 177.144 176.600 0.074 0.000 1.050 317 E CA 0.281 56.712 56.400 0.051 0.000 0.878 317 E CB 1.863 31.587 29.700 0.039 0.000 1.066 317 E HN 1.033 nan 8.360 nan 0.000 0.406 318 G N -0.122 108.733 108.800 0.093 0.000 2.357 318 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.289 318 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.289 318 G C -1.284 173.694 174.900 0.129 0.000 1.302 318 G CA -0.678 44.482 45.100 0.100 0.000 0.936 318 G HN 0.340 nan 8.290 nan 0.000 0.513 319 K N 0.222 120.695 120.400 0.122 0.000 2.183 319 K HA 0.494 4.814 4.320 -0.000 0.000 0.274 319 K C 0.082 176.791 176.600 0.182 0.000 1.009 319 K CA -0.601 55.774 56.287 0.146 0.000 0.888 319 K CB 0.941 33.502 32.500 0.102 0.000 1.078 319 K HN 0.765 nan 8.250 nan 0.000 0.459 320 W N 4.274 125.611 121.300 0.061 0.000 2.193 320 W HA 0.117 4.777 4.660 -0.000 0.000 0.338 320 W C -0.036 176.520 176.519 0.061 0.000 1.310 320 W CA 0.313 57.697 57.345 0.065 0.000 1.243 320 W CB 0.498 29.989 29.460 0.050 0.000 1.165 320 W HN 0.655 nan 8.180 nan 0.000 0.566 321 N N 4.287 122.548 118.700 -0.732 0.000 2.564 321 N HA 0.044 4.784 4.740 -0.000 0.000 0.248 321 N C 0.150 175.376 175.510 -0.474 0.000 0.986 321 N CA -0.200 52.590 53.050 -0.433 0.000 0.921 321 N CB 0.648 38.943 38.487 -0.320 0.000 1.136 321 N HN 0.286 nan 8.380 nan 0.000 0.509 322 D N 1.538 121.891 120.400 -0.078 0.000 2.264 322 D HA -0.130 4.510 4.640 -0.000 0.000 0.208 322 D C 1.023 177.348 176.300 0.042 0.000 0.966 322 D CA 0.789 54.859 54.000 0.116 0.000 0.864 322 D CB 0.315 41.231 40.800 0.192 0.000 0.933 322 D HN 0.690 nan 8.370 nan 0.000 0.499 323 D N -0.405 119.984 120.400 -0.018 0.000 2.117 323 D HA -0.071 4.568 4.640 -0.000 0.000 0.198 323 D C 2.111 178.397 176.300 -0.023 0.000 0.982 323 D CA 0.728 54.722 54.000 -0.010 0.000 0.828 323 D CB 0.004 40.792 40.800 -0.019 0.000 0.967 323 D HN 0.129 nan 8.370 nan 0.000 0.464 324 L N -1.016 120.157 121.223 -0.082 0.000 2.056 324 L HA 0.071 4.411 4.340 -0.000 0.000 0.207 324 L C 1.158 178.010 176.870 -0.030 0.000 1.078 324 L CA 0.524 55.319 54.840 -0.074 0.000 0.749 324 L CB -0.116 41.863 42.059 -0.132 0.000 0.901 324 L HN 0.214 nan 8.230 nan 0.000 0.433 325 M N -0.669 118.909 119.600 -0.037 0.000 2.365 325 M HA 0.338 4.818 4.480 -0.000 0.000 0.287 325 M C -1.670 174.845 176.300 0.360 0.000 1.154 325 M CA -0.553 54.842 55.300 0.158 0.000 0.941 325 M CB 2.302 35.045 32.600 0.238 0.000 1.704 325 M HN -0.216 nan 8.290 nan 0.000 0.479 326 K N 2.926 123.498 120.400 0.287 0.000 2.535 326 K HA 0.300 4.619 4.320 -0.000 0.000 0.251 326 K C -1.557 175.138 176.600 0.159 0.000 0.942 326 K CA -0.525 55.921 56.287 0.265 0.000 0.798 326 K CB 2.403 35.013 32.500 0.183 0.000 1.267 326 K HN 0.819 nan 8.250 nan 0.000 0.434 327 Q N 5.878 125.740 119.800 0.105 0.000 2.348 327 Q HA 0.085 4.425 4.340 -0.000 0.000 0.251 327 Q C 0.608 176.632 176.000 0.040 0.000 1.113 327 Q CA -0.298 55.532 55.803 0.045 0.000 0.902 327 Q CB 0.503 29.234 28.738 -0.011 0.000 1.333 327 Q HN 0.633 nan 8.270 nan 0.000 0.457 328 I N 2.718 123.313 120.570 0.042 0.000 2.277 328 I HA -0.093 4.077 4.170 -0.000 0.000 0.243 328 I C 0.320 176.450 176.117 0.021 0.000 1.094 328 I CA 1.479 62.800 61.300 0.035 0.000 1.393 328 I CB -0.319 37.703 38.000 0.036 0.000 1.078 328 I HN 0.527 nan 8.210 nan 0.000 0.417 329 K N 0.779 121.188 120.400 0.016 0.000 2.545 329 K HA 0.584 4.904 4.320 -0.000 0.000 0.252 329 K C -0.535 176.065 176.600 0.000 0.000 0.948 329 K CA -0.445 55.846 56.287 0.007 0.000 0.827 329 K CB 2.596 35.101 32.500 0.007 0.000 1.128 329 K HN 0.012 nan 8.250 nan 0.000 0.429 330 A N 3.775 126.591 122.820 -0.007 0.000 2.448 330 A HA 0.285 4.605 4.320 -0.000 0.000 0.239 330 A C -2.059 175.518 177.584 -0.013 0.000 1.080 330 A CA -0.845 51.183 52.037 -0.015 0.000 0.779 330 A CB -0.630 18.356 19.000 -0.023 0.000 1.026 330 A HN 0.440 nan 8.150 nan 0.000 0.499 331 P HA 0.354 nan 4.420 nan 0.000 0.261 331 P C -0.327 176.965 177.300 -0.013 0.000 1.173 331 P CA 1.067 64.159 63.100 -0.014 0.000 0.760 331 P CB 0.537 32.227 31.700 -0.018 0.000 0.783 332 A N 3.708 126.522 122.820 -0.010 0.000 2.586 332 A HA 0.622 4.942 4.320 -0.000 0.000 0.291 332 A C -2.809 174.770 177.584 -0.007 0.000 1.062 332 A CA -1.100 50.932 52.037 -0.009 0.000 0.666 332 A CB -0.412 18.583 19.000 -0.007 0.000 1.281 332 A HN 0.365 nan 8.150 nan 0.000 0.421 333 P HA 0.388 nan 4.420 nan 0.000 0.267 333 P C -0.528 176.770 177.300 -0.005 0.000 1.200 333 P CA -0.023 63.073 63.100 -0.006 0.000 0.772 333 P CB 0.181 31.878 31.700 -0.006 0.000 0.855 334 I N 4.099 124.667 120.570 -0.005 0.000 2.598 334 I HA 0.047 4.217 4.170 -0.000 0.000 0.284 334 I C -0.838 175.278 176.117 -0.003 0.000 1.140 334 I CA -1.367 59.931 61.300 -0.003 0.000 1.420 334 I CB -0.261 37.737 38.000 -0.004 0.000 1.387 334 I HN 0.437 nan 8.210 nan 0.000 0.553 335 P HA 0.000 nan 4.420 nan 0.000 0.216 335 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 335 P CB 0.000 31.700 31.700 -0.000 0.000 0.726