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 2vw4_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 GHGDWVWETG 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 0.000 177.405 177.584 -0.298 0.000 1.274 3 A CA 0.000 51.660 52.037 -0.629 0.000 0.836 3 A CB 0.000 18.279 19.000 -1.203 0.000 0.831 4 D N 0.793 121.092 120.400 -0.168 0.000 2.348 4 D HA -0.030 4.607 4.640 -0.004 0.000 0.216 4 D C 1.377 177.654 176.300 -0.038 0.000 0.970 4 D CA 0.947 54.906 54.000 -0.068 0.000 0.889 4 D CB 0.111 40.874 40.800 -0.061 0.000 0.912 4 D HN 0.564 nan 8.370 nan 0.000 0.524 5 K N -0.058 120.311 120.400 -0.050 0.000 2.356 5 K HA 0.151 4.469 4.320 -0.004 0.000 0.195 5 K C 0.838 177.433 176.600 -0.010 0.000 1.037 5 K CA -0.035 56.235 56.287 -0.029 0.000 1.014 5 K CB 0.661 33.144 32.500 -0.028 0.000 0.815 5 K HN 0.058 nan 8.250 nan 0.000 0.507 6 L N 3.003 124.221 121.223 -0.009 0.000 2.418 6 L HA 0.207 4.544 4.340 -0.004 0.000 0.265 6 L C -2.048 174.880 176.870 0.097 0.000 1.143 6 L CA -2.186 52.663 54.840 0.015 0.000 0.809 6 L CB 0.149 42.192 42.059 -0.027 0.000 1.124 6 L HN -0.072 nan 8.230 nan 0.000 0.456 7 P HA 0.109 nan 4.420 nan 0.000 0.272 7 P C -1.184 176.237 177.300 0.202 0.000 1.223 7 P CA -0.130 63.041 63.100 0.119 0.000 0.784 7 P CB 0.598 32.322 31.700 0.040 0.000 0.923 8 H N -0.474 118.556 119.070 -0.065 0.000 2.499 8 H HA 0.588 5.142 4.556 -0.004 0.000 0.340 8 H C 0.322 175.600 175.328 -0.084 0.000 1.148 8 H CA -0.095 55.905 56.048 -0.079 0.000 1.215 8 H CB 1.071 30.782 29.762 -0.085 0.000 1.529 8 H HN 0.346 nan 8.280 nan 0.000 0.510 9 T N -1.181 113.357 114.554 -0.027 0.000 2.906 9 T HA 0.640 4.987 4.350 -0.004 0.000 0.295 9 T C -0.569 174.036 174.700 -0.159 0.000 1.061 9 T CA -1.137 60.916 62.100 -0.077 0.000 1.000 9 T CB 1.774 70.590 68.868 -0.086 0.000 1.103 9 T HN 0.243 nan 8.240 nan 0.000 0.486 10 K N 1.206 121.510 120.400 -0.160 0.000 2.244 10 K HA 0.723 5.040 4.320 -0.004 0.000 0.260 10 K C -0.567 175.867 176.600 -0.276 0.000 0.951 10 K CA -0.843 55.311 56.287 -0.222 0.000 0.826 10 K CB 1.872 34.294 32.500 -0.131 0.000 1.108 10 K HN 0.666 nan 8.250 nan 0.000 0.433 11 V N 2.271 121.916 119.914 -0.449 0.000 2.513 11 V HA 0.403 4.520 4.120 -0.004 0.000 0.299 11 V C 0.164 176.106 176.094 -0.254 0.000 1.035 11 V CA -0.664 61.369 62.300 -0.445 0.000 0.889 11 V CB 2.129 33.478 31.823 -0.790 0.000 0.988 11 V HN 0.954 nan 8.190 nan 0.000 0.440 12 T N 6.548 121.013 114.554 -0.149 0.000 2.728 12 T HA 0.523 4.870 4.350 -0.004 0.000 0.296 12 T C -0.023 174.684 174.700 0.013 0.000 0.940 12 T CA -0.162 61.916 62.100 -0.038 0.000 1.013 12 T CB 0.333 69.197 68.868 -0.006 0.000 0.912 12 T HN 0.323 nan 8.240 nan 0.000 0.484 13 L N 3.632 124.909 121.223 0.089 0.000 2.436 13 L HA 0.584 4.922 4.340 -0.004 0.000 0.265 13 L C 0.474 177.441 176.870 0.163 0.000 1.168 13 L CA -0.673 54.271 54.840 0.174 0.000 0.815 13 L CB 0.704 42.881 42.059 0.196 0.000 1.109 13 L HN 0.423 nan 8.230 nan 0.000 0.462 14 V N -0.323 119.711 119.914 0.200 0.000 2.864 14 V HA 0.837 4.955 4.120 -0.004 0.000 0.314 14 V C 0.068 176.248 176.094 0.142 0.000 1.073 14 V CA -0.995 61.399 62.300 0.157 0.000 0.956 14 V CB 1.580 33.500 31.823 0.162 0.000 1.023 14 V HN 0.826 nan 8.190 nan 0.000 0.435 15 A N 4.087 126.975 122.820 0.114 0.000 2.462 15 A HA 0.676 4.994 4.320 -0.004 0.000 0.243 15 A C -2.202 175.445 177.584 0.105 0.000 1.076 15 A CA -1.117 50.980 52.037 0.101 0.000 0.773 15 A CB -0.640 18.407 19.000 0.079 0.000 1.010 15 A HN 0.852 nan 8.150 nan 0.000 0.493 16 P HA 0.073 nan 4.420 nan 0.000 0.268 16 P C -1.850 175.505 177.300 0.091 0.000 1.208 16 P CA -0.696 62.462 63.100 0.096 0.000 0.777 16 P CB 0.136 31.884 31.700 0.080 0.000 0.875 17 P HA 0.002 nan 4.420 nan 0.000 0.249 17 P C -0.094 177.349 177.300 0.238 0.000 1.229 17 P CA 0.639 63.825 63.100 0.143 0.000 0.788 17 P CB 0.403 32.163 31.700 0.100 0.000 1.072 18 Q N 0.186 120.104 119.800 0.195 0.000 2.382 18 Q HA 0.342 4.680 4.340 -0.004 0.000 0.229 18 Q C -0.017 176.053 176.000 0.117 0.000 1.006 18 Q CA -0.322 55.578 55.803 0.163 0.000 0.916 18 Q CB 1.160 29.982 28.738 0.140 0.000 1.235 18 Q HN -0.081 nan 8.270 nan 0.000 0.512 19 V N 1.111 121.075 119.914 0.083 0.000 2.656 19 V HA 0.176 4.294 4.120 -0.004 0.000 0.307 19 V C 0.081 176.237 176.094 0.102 0.000 1.051 19 V CA -1.010 61.328 62.300 0.063 0.000 0.893 19 V CB 1.633 33.466 31.823 0.016 0.000 0.999 19 V HN 0.875 nan 8.190 nan 0.000 0.426 20 H N 3.016 122.197 119.070 0.184 0.000 2.929 20 H HA 0.198 4.751 4.556 -0.004 0.000 0.358 20 H C -2.610 172.879 175.328 0.268 0.000 1.111 20 H CA -1.586 54.578 56.048 0.194 0.000 1.409 20 H CB 0.312 30.188 29.762 0.190 0.000 1.373 20 H HN 0.321 nan 8.280 nan 0.000 0.610 21 P HA 0.039 nan 4.420 nan 0.000 0.266 21 P C -0.324 177.180 177.300 0.340 0.000 1.195 21 P CA 0.751 63.970 63.100 0.199 0.000 0.768 21 P CB 0.334 32.113 31.700 0.131 0.000 0.838 22 H N -0.448 118.699 119.070 0.127 0.000 3.014 22 H HA 0.428 4.981 4.556 -0.004 0.000 0.337 22 H C -1.167 174.225 175.328 0.107 0.000 1.320 22 H CA -0.888 55.252 56.048 0.152 0.000 1.128 22 H CB 0.973 30.803 29.762 0.113 0.000 1.862 22 H HN 0.314 nan 8.280 nan 0.000 0.536 23 E N 0.687 121.023 120.200 0.227 0.000 2.283 23 E HA 0.149 4.496 4.350 -0.004 0.000 0.271 23 E C 0.201 176.980 176.600 0.298 0.000 1.031 23 E CA -0.415 56.067 56.400 0.137 0.000 0.868 23 E CB 2.339 32.104 29.700 0.108 0.000 1.094 23 E HN 0.519 nan 8.360 nan 0.000 0.401 24 Q N 0.814 120.676 119.800 0.103 0.000 1.738 24 Q HA 0.219 4.557 4.340 -0.004 0.000 0.471 24 Q C 0.086 176.190 176.000 0.174 0.000 0.931 24 Q CA -0.104 55.767 55.803 0.113 0.000 0.869 24 Q CB -0.165 28.488 28.738 -0.141 0.000 1.561 24 Q HN 0.601 nan 8.270 nan 0.000 0.400 25 A N 1.075 123.908 122.820 0.023 0.000 2.548 25 A HA 0.191 4.509 4.320 -0.004 0.000 0.247 25 A C -0.083 177.476 177.584 -0.041 0.000 1.067 25 A CA 0.669 52.704 52.037 -0.003 0.000 0.757 25 A CB 0.011 18.986 19.000 -0.041 0.000 0.996 25 A HN 0.288 nan 8.150 nan 0.000 0.504 26 T N 1.251 115.744 114.554 -0.102 0.000 2.893 26 T HA 0.371 4.718 4.350 -0.004 0.000 0.291 26 T C 1.019 175.642 174.700 -0.128 0.000 1.028 26 T CA -0.494 61.505 62.100 -0.169 0.000 0.995 26 T CB 1.411 70.049 68.868 -0.384 0.000 1.051 26 T HN 0.427 nan 8.240 nan 0.000 0.470 27 K N 1.510 121.848 120.400 -0.102 0.000 2.400 27 K HA 0.194 4.511 4.320 -0.004 0.000 0.194 27 K C 1.303 177.856 176.600 -0.078 0.000 1.033 27 K CA 0.528 56.770 56.287 -0.076 0.000 1.021 27 K CB -0.156 32.309 32.500 -0.058 0.000 0.808 27 K HN 0.857 nan 8.250 nan 0.000 0.505 28 S N 0.188 115.825 115.700 -0.104 0.000 2.572 28 S HA 0.413 4.881 4.470 -0.004 0.000 0.279 28 S C 0.823 175.374 174.600 -0.081 0.000 1.341 28 S CA -0.346 57.800 58.200 -0.090 0.000 1.043 28 S CB 1.161 64.298 63.200 -0.104 0.000 0.887 28 S HN 0.381 nan 8.310 nan 0.000 0.516 29 G N 1.013 109.785 108.800 -0.048 0.000 2.557 29 G HA2 0.570 4.527 3.960 -0.004 0.000 0.292 29 G HA3 0.570 4.527 3.960 -0.004 0.000 0.292 29 G C -2.913 171.979 174.900 -0.014 0.000 1.237 29 G CA -1.992 43.092 45.100 -0.027 0.000 0.978 29 G HN 0.609 nan 8.290 nan 0.000 0.498 30 P HA 0.204 nan 4.420 nan 0.000 0.266 30 P C -0.536 176.793 177.300 0.047 0.000 1.195 30 P CA 0.374 63.501 63.100 0.045 0.000 0.768 30 P CB 0.600 32.351 31.700 0.086 0.000 0.838 31 K N 0.848 121.277 120.400 0.047 0.000 2.482 31 K HA 0.499 4.817 4.320 -0.004 0.000 0.257 31 K C -1.146 175.441 176.600 -0.022 0.000 0.969 31 K CA -1.156 55.133 56.287 0.002 0.000 0.842 31 K CB 1.964 34.452 32.500 -0.020 0.000 1.359 31 K HN 0.010 nan 8.250 nan 0.000 0.441 32 V N 2.521 122.314 119.914 -0.201 0.000 2.408 32 V HA 0.120 4.237 4.120 -0.004 0.000 0.267 32 V C -0.306 175.595 176.094 -0.322 0.000 1.047 32 V CA -0.611 61.470 62.300 -0.366 0.000 0.937 32 V CB 0.882 32.147 31.823 -0.930 0.000 0.999 32 V HN 0.397 nan 8.190 nan 0.000 0.472 33 V N 5.350 125.132 119.914 -0.219 0.000 2.350 33 V HA 0.333 4.450 4.120 -0.004 0.000 0.276 33 V C 0.248 176.114 176.094 -0.379 0.000 1.028 33 V CA -0.640 61.492 62.300 -0.281 0.000 0.860 33 V CB 1.113 32.822 31.823 -0.189 0.000 0.990 33 V HN 0.870 nan 8.190 nan 0.000 0.453 34 E N 4.421 124.355 120.200 -0.444 0.000 2.174 34 E HA 0.585 4.933 4.350 -0.004 0.000 0.282 34 E C -1.346 174.944 176.600 -0.516 0.000 0.992 34 E CA -0.194 56.014 56.400 -0.321 0.000 0.803 34 E CB 1.422 31.025 29.700 -0.162 0.000 1.090 34 E HN 0.547 nan 8.360 nan 0.000 0.396 35 F N 0.509 120.406 119.950 -0.088 0.000 2.577 35 F HA 0.421 4.946 4.527 -0.004 0.000 0.318 35 F C 0.384 176.163 175.800 -0.036 0.000 1.065 35 F CA -0.818 57.139 58.000 -0.070 0.000 0.929 35 F CB 2.379 41.332 39.000 -0.079 0.000 1.237 35 F HN 0.179 nan 8.300 nan 0.000 0.468 36 T N 3.134 117.798 114.554 0.183 0.000 2.886 36 T HA 0.746 5.094 4.350 -0.004 0.000 0.292 36 T C -0.997 173.779 174.700 0.126 0.000 1.012 36 T CA -0.519 61.657 62.100 0.125 0.000 0.982 36 T CB 0.775 69.690 68.868 0.078 0.000 1.018 36 T HN 0.572 nan 8.240 nan 0.000 0.451 37 M N 2.815 122.487 119.600 0.119 0.000 2.518 37 M HA 0.429 4.906 4.480 -0.004 0.000 0.300 37 M C -0.881 175.502 176.300 0.139 0.000 1.175 37 M CA -0.780 54.602 55.300 0.135 0.000 0.890 37 M CB 2.873 35.561 32.600 0.147 0.000 1.710 37 M HN 0.511 nan 8.290 nan 0.000 0.453 38 T N 2.903 117.529 114.554 0.121 0.000 2.809 38 T HA 0.572 4.920 4.350 -0.004 0.000 0.284 38 T C -0.195 174.528 174.700 0.037 0.000 0.992 38 T CA -0.525 61.620 62.100 0.076 0.000 0.957 38 T CB 0.840 69.739 68.868 0.052 0.000 0.942 38 T HN 0.427 nan 8.240 nan 0.000 0.439 39 I N 3.014 123.567 120.570 -0.028 0.000 2.556 39 I HA 0.187 4.355 4.170 -0.004 0.000 0.284 39 I C 0.804 176.826 176.117 -0.158 0.000 1.114 39 I CA 0.208 61.391 61.300 -0.196 0.000 1.418 39 I CB 0.443 38.218 38.000 -0.376 0.000 1.394 39 I HN 0.552 nan 8.210 nan 0.000 0.552 40 E N 6.713 126.802 120.200 -0.186 0.000 2.255 40 E HA 0.282 4.630 4.350 -0.004 0.000 0.256 40 E C -1.115 175.386 176.600 -0.166 0.000 0.887 40 E CA -0.640 55.682 56.400 -0.130 0.000 0.782 40 E CB 1.051 30.707 29.700 -0.075 0.000 1.214 40 E HN 0.532 nan 8.360 nan 0.000 0.417 41 E N 4.130 124.250 120.200 -0.134 0.000 2.289 41 E HA 0.238 4.585 4.350 -0.004 0.000 0.278 41 E C -0.684 175.867 176.600 -0.081 0.000 1.032 41 E CA -0.083 56.243 56.400 -0.123 0.000 0.854 41 E CB 1.037 30.694 29.700 -0.071 0.000 1.046 41 E HN 0.376 nan 8.360 nan 0.000 0.409 42 K N 1.514 121.862 120.400 -0.087 0.000 2.562 42 K HA 0.370 4.688 4.320 -0.004 0.000 0.267 42 K C -1.169 175.399 176.600 -0.053 0.000 0.938 42 K CA -1.096 55.156 56.287 -0.057 0.000 0.840 42 K CB 1.467 33.933 32.500 -0.056 0.000 1.390 42 K HN 0.104 nan 8.250 nan 0.000 0.428 43 K N 2.606 122.991 120.400 -0.026 0.000 2.339 43 K HA 0.243 4.560 4.320 -0.004 0.000 0.286 43 K C -0.733 175.844 176.600 -0.038 0.000 1.050 43 K CA 0.055 56.332 56.287 -0.017 0.000 0.956 43 K CB 0.550 33.056 32.500 0.010 0.000 0.990 43 K HN 0.551 nan 8.250 nan 0.000 0.475 44 M N 3.330 122.896 119.600 -0.057 0.000 2.464 44 M HA 0.274 4.752 4.480 -0.004 0.000 0.308 44 M C -0.842 175.408 176.300 -0.083 0.000 1.127 44 M CA -1.271 53.984 55.300 -0.075 0.000 0.913 44 M CB 2.174 34.711 32.600 -0.105 0.000 1.689 44 M HN 0.149 nan 8.290 nan 0.000 0.445 45 V N 3.595 123.463 119.914 -0.076 0.000 2.432 45 V HA 0.146 4.264 4.120 -0.004 0.000 0.271 45 V C 0.709 176.735 176.094 -0.114 0.000 1.046 45 V CA -0.071 62.179 62.300 -0.084 0.000 0.945 45 V CB 0.712 32.502 31.823 -0.055 0.000 0.992 45 V HN 0.880 nan 8.190 nan 0.000 0.471 46 I N 0.705 121.175 120.570 -0.167 0.000 4.082 46 I HA 0.471 4.638 4.170 -0.004 0.000 0.337 46 I C 0.228 176.234 176.117 -0.185 0.000 1.352 46 I CA -0.000 61.173 61.300 -0.211 0.000 1.097 46 I CB 0.381 38.189 38.000 -0.321 0.000 1.048 46 I HN 0.654 nan 8.210 nan 0.000 0.393 47 D N -0.521 119.801 120.400 -0.130 0.000 2.752 47 D HA 0.337 4.975 4.640 -0.004 0.000 0.313 47 D C 0.246 176.536 176.300 -0.018 0.000 1.225 47 D CA 0.141 54.115 54.000 -0.045 0.000 0.976 47 D CB 0.503 41.326 40.800 0.038 0.000 1.443 47 D HN -0.098 nan 8.370 nan 0.000 0.515 48 D N -1.480 118.925 120.400 0.009 0.000 2.340 48 D HA 0.040 4.678 4.640 -0.004 0.000 0.220 48 D C 1.050 177.363 176.300 0.022 0.000 1.039 48 D CA 0.814 54.821 54.000 0.011 0.000 0.866 48 D CB -0.436 40.373 40.800 0.014 0.000 0.913 48 D HN 0.471 nan 8.370 nan 0.000 0.523 49 K N -1.859 118.563 120.400 0.036 0.000 2.455 49 K HA 0.438 4.756 4.320 -0.004 0.000 0.206 49 K C 1.394 178.019 176.600 0.042 0.000 1.027 49 K CA 0.369 56.685 56.287 0.048 0.000 1.113 49 K CB 0.300 32.847 32.500 0.079 0.000 0.850 49 K HN 0.338 nan 8.250 nan 0.000 0.503 50 G N 1.030 109.840 108.800 0.017 0.000 2.148 50 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.254 50 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.254 50 G C 0.034 174.931 174.900 -0.005 0.000 0.981 50 G CA 0.379 45.481 45.100 0.003 0.000 0.670 50 G HN 0.401 nan 8.290 nan 0.000 0.528 51 T N 1.789 116.333 114.554 -0.017 0.000 2.928 51 T HA 0.471 4.818 4.350 -0.004 0.000 0.305 51 T C 0.918 175.546 174.700 -0.121 0.000 1.035 51 T CA 0.952 63.012 62.100 -0.067 0.000 1.145 51 T CB 1.158 69.905 68.868 -0.202 0.000 0.963 51 T HN 0.999 nan 8.240 nan 0.000 0.545 52 T N 0.844 115.348 114.554 -0.082 0.000 2.940 52 T HA 0.695 5.043 4.350 -0.004 0.000 0.288 52 T C -0.778 173.885 174.700 -0.063 0.000 1.033 52 T CA -1.100 60.957 62.100 -0.070 0.000 1.033 52 T CB 1.406 70.264 68.868 -0.017 0.000 1.079 52 T HN 0.360 nan 8.240 nan 0.000 0.496 53 L N 1.506 122.691 121.223 -0.064 0.000 2.362 53 L HA 0.461 4.799 4.340 -0.004 0.000 0.275 53 L C -0.353 176.519 176.870 0.004 0.000 0.998 53 L CA -0.510 54.311 54.840 -0.032 0.000 0.820 53 L CB 1.984 43.982 42.059 -0.102 0.000 1.270 53 L HN 0.631 nan 8.230 nan 0.000 0.415 54 Q N 4.358 124.198 119.800 0.068 0.000 2.431 54 Q HA 0.417 4.754 4.340 -0.004 0.000 0.234 54 Q C -0.290 175.689 176.000 -0.034 0.000 1.203 54 Q CA 0.062 55.896 55.803 0.051 0.000 0.902 54 Q CB 0.806 29.618 28.738 0.124 0.000 1.455 54 Q HN 0.766 nan 8.270 nan 0.000 0.515 55 A N 3.418 126.184 122.820 -0.091 0.000 2.269 55 A HA 0.808 5.126 4.320 -0.004 0.000 0.319 55 A C -0.150 177.301 177.584 -0.221 0.000 1.110 55 A CA -0.462 51.477 52.037 -0.164 0.000 0.847 55 A CB 0.977 19.877 19.000 -0.168 0.000 1.161 55 A HN 0.696 nan 8.150 nan 0.000 0.497 56 M N 1.381 120.811 119.600 -0.283 0.000 2.267 56 M HA 0.419 4.897 4.480 -0.004 0.000 0.289 56 M C -0.677 175.428 176.300 -0.325 0.000 1.043 56 M CA -0.285 54.813 55.300 -0.337 0.000 0.928 56 M CB 2.604 34.936 32.600 -0.446 0.000 1.613 56 M HN 0.904 nan 8.290 nan 0.000 0.450 57 T N -0.683 113.669 114.554 -0.338 0.000 2.903 57 T HA 0.694 5.041 4.350 -0.004 0.000 0.299 57 T C -0.914 173.589 174.700 -0.329 0.000 1.093 57 T CA -0.676 61.267 62.100 -0.261 0.000 1.002 57 T CB 1.186 69.967 68.868 -0.146 0.000 1.127 57 T HN 0.287 nan 8.240 nan 0.000 0.488 58 F N 2.391 122.317 119.950 -0.039 0.000 2.445 58 F HA 0.414 4.938 4.527 -0.004 0.000 0.359 58 F C 1.303 177.113 175.800 0.017 0.000 1.101 58 F CA -0.221 57.786 58.000 0.012 0.000 1.177 58 F CB 0.318 39.397 39.000 0.131 0.000 1.110 58 F HN 0.743 nan 8.300 nan 0.000 0.522 59 N N 2.108 120.903 118.700 0.159 0.000 2.741 59 N HA -0.204 4.533 4.740 -0.004 0.000 0.251 59 N C 1.012 176.556 175.510 0.057 0.000 1.112 59 N CA 1.323 54.438 53.050 0.108 0.000 0.750 59 N CB -1.208 37.363 38.487 0.140 0.000 1.119 59 N HN 1.083 nan 8.380 nan 0.000 0.561 60 G N -2.325 106.483 108.800 0.013 0.000 2.179 60 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.260 60 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.260 60 G C 0.016 174.902 174.900 -0.024 0.000 0.977 60 G CA 1.086 46.176 45.100 -0.017 0.000 0.641 60 G HN 1.493 nan 8.290 nan 0.000 0.533 61 S N -0.892 114.806 115.700 -0.003 0.000 2.568 61 S HA 0.850 5.318 4.470 -0.004 0.000 0.293 61 S C -0.462 174.100 174.600 -0.063 0.000 1.089 61 S CA -0.851 57.337 58.200 -0.021 0.000 0.945 61 S CB 2.199 65.416 63.200 0.028 0.000 1.077 61 S HN 0.373 nan 8.310 nan 0.000 0.485 62 M N 3.058 122.566 119.600 -0.154 0.000 2.114 62 M HA 0.445 4.923 4.480 -0.004 0.000 0.332 62 M C -2.472 173.782 176.300 -0.076 0.000 1.014 62 M CA -2.096 53.010 55.300 -0.325 0.000 0.956 62 M CB 2.139 34.249 32.600 -0.816 0.000 1.551 62 M HN 0.540 nan 8.290 nan 0.000 0.427 63 P HA 0.162 nan 4.420 nan 0.000 0.277 63 P C 0.120 177.508 177.300 0.147 0.000 1.276 63 P CA -0.195 63.080 63.100 0.291 0.000 0.788 63 P CB 0.366 32.213 31.700 0.245 0.000 1.114 64 G N 0.138 109.048 108.800 0.183 0.000 2.667 64 G HA2 0.295 4.252 3.960 -0.004 0.000 0.250 64 G HA3 0.295 4.252 3.960 -0.004 0.000 0.250 64 G C -2.274 172.747 174.900 0.201 0.000 1.212 64 G CA -0.931 44.319 45.100 0.250 0.000 0.874 64 G HN 0.419 nan 8.290 nan 0.000 0.561 65 P HA 0.143 nan 4.420 nan 0.000 0.272 65 P C -0.087 177.332 177.300 0.199 0.000 1.223 65 P CA -0.055 63.153 63.100 0.181 0.000 0.784 65 P CB 0.609 32.413 31.700 0.173 0.000 0.923 66 T N 2.898 117.541 114.554 0.147 0.000 2.794 66 T HA 0.286 4.633 4.350 -0.004 0.000 0.296 66 T C 0.202 174.971 174.700 0.115 0.000 0.949 66 T CA 0.036 62.205 62.100 0.115 0.000 1.101 66 T CB -0.209 68.680 68.868 0.035 0.000 0.905 66 T HN 0.130 nan 8.240 nan 0.000 0.516 67 L N 4.511 125.753 121.223 0.033 0.000 2.275 67 L HA 0.486 4.823 4.340 -0.004 0.000 0.288 67 L C -0.202 176.670 176.870 0.003 0.000 1.046 67 L CA -0.303 54.465 54.840 -0.120 0.000 0.805 67 L CB 1.447 43.068 42.059 -0.729 0.000 1.193 67 L HN 0.372 nan 8.230 nan 0.000 0.426 68 V N 4.503 124.567 119.914 0.250 0.000 2.409 68 V HA 0.765 4.883 4.120 -0.004 0.000 0.291 68 V C -0.022 176.189 176.094 0.194 0.000 1.020 68 V CA -0.659 61.637 62.300 -0.007 0.000 0.848 68 V CB 1.802 33.304 31.823 -0.535 0.000 0.990 68 V HN 0.578 nan 8.190 nan 0.000 0.430 69 V N 1.889 121.832 119.914 0.049 0.000 3.156 69 V HA 0.735 4.853 4.120 -0.004 0.000 0.311 69 V C -0.948 175.074 176.094 -0.120 0.000 1.208 69 V CA -0.931 61.412 62.300 0.072 0.000 1.063 69 V CB 2.218 34.102 31.823 0.101 0.000 1.098 69 V HN 0.815 nan 8.190 nan 0.000 0.452 70 H N -0.291 118.811 119.070 0.053 0.000 2.533 70 H HA 0.535 5.089 4.556 -0.004 0.000 0.343 70 H C -0.206 175.128 175.328 0.010 0.000 1.160 70 H CA -0.247 55.825 56.048 0.040 0.000 1.218 70 H CB 1.385 31.167 29.762 0.032 0.000 1.566 70 H HN 0.922 nan 8.280 nan 0.000 0.522 71 E N 1.062 121.338 120.200 0.126 0.000 2.558 71 E HA 0.055 4.403 4.350 -0.004 0.000 0.255 71 E C 0.642 177.252 176.600 0.018 0.000 0.968 71 E CA 1.112 57.547 56.400 0.058 0.000 0.939 71 E CB -0.025 29.719 29.700 0.074 0.000 0.921 71 E HN 0.945 nan 8.360 nan 0.000 0.477 72 G N 4.112 112.872 108.800 -0.067 0.000 2.258 72 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.233 72 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.233 72 G C 0.041 174.835 174.900 -0.178 0.000 1.006 72 G CA 0.113 45.143 45.100 -0.117 0.000 0.620 72 G HN 0.645 nan 8.290 nan 0.000 0.511 73 D N -0.046 120.290 120.400 -0.107 0.000 2.362 73 D HA 0.475 5.113 4.640 -0.004 0.000 0.238 73 D C 0.011 176.136 176.300 -0.292 0.000 1.212 73 D CA 0.482 54.437 54.000 -0.076 0.000 0.902 73 D CB 0.212 41.012 40.800 -0.001 0.000 1.180 73 D HN 0.250 nan 8.370 nan 0.000 0.445 74 Y N -0.601 119.584 120.300 -0.191 0.000 2.352 74 Y HA 0.341 4.889 4.550 -0.004 0.000 0.339 74 Y C 0.127 175.792 175.900 -0.392 0.000 0.992 74 Y CA -0.943 56.975 58.100 -0.304 0.000 1.100 74 Y CB 1.420 39.725 38.460 -0.258 0.000 1.192 74 Y HN -0.066 nan 8.280 nan 0.000 0.458 75 V N 3.896 123.461 119.914 -0.582 0.000 2.461 75 V HA 0.246 4.364 4.120 -0.004 0.000 0.275 75 V C -0.308 175.495 176.094 -0.486 0.000 1.047 75 V CA -0.590 61.344 62.300 -0.610 0.000 0.955 75 V CB 1.218 32.303 31.823 -1.229 0.000 0.988 75 V HN 0.743 nan 8.190 nan 0.000 0.471 76 Q N 4.291 123.976 119.800 -0.192 0.000 2.401 76 Q HA 0.550 4.887 4.340 -0.004 0.000 0.260 76 Q C -1.367 174.635 176.000 0.003 0.000 1.034 76 Q CA -0.616 55.120 55.803 -0.113 0.000 0.737 76 Q CB 1.550 30.222 28.738 -0.109 0.000 1.227 76 Q HN 0.725 nan 8.270 nan 0.000 0.488 77 L N 3.200 124.430 121.223 0.012 0.000 2.296 77 L HA 0.557 4.894 4.340 -0.004 0.000 0.286 77 L C -0.871 176.056 176.870 0.094 0.000 1.023 77 L CA 0.178 55.073 54.840 0.092 0.000 0.812 77 L CB 2.008 44.129 42.059 0.102 0.000 1.223 77 L HN 0.470 nan 8.230 nan 0.000 0.421 78 T N 6.407 121.018 114.554 0.096 0.000 2.728 78 T HA 0.441 4.789 4.350 -0.004 0.000 0.296 78 T C -0.601 174.162 174.700 0.106 0.000 0.940 78 T CA -0.069 62.084 62.100 0.087 0.000 1.013 78 T CB 0.574 69.482 68.868 0.066 0.000 0.912 78 T HN 0.457 nan 8.240 nan 0.000 0.484 79 L N 6.047 127.340 121.223 0.116 0.000 2.287 79 L HA 0.631 4.969 4.340 -0.004 0.000 0.287 79 L C -0.912 176.027 176.870 0.114 0.000 1.022 79 L CA -0.444 54.479 54.840 0.138 0.000 0.814 79 L CB 1.139 43.303 42.059 0.176 0.000 1.217 79 L HN 0.392 nan 8.230 nan 0.000 0.420 80 V N 4.762 124.738 119.914 0.104 0.000 2.384 80 V HA 0.462 4.580 4.120 -0.004 0.000 0.287 80 V C -0.359 175.776 176.094 0.069 0.000 1.020 80 V CA -0.674 61.673 62.300 0.078 0.000 0.850 80 V CB 1.489 33.350 31.823 0.064 0.000 0.987 80 V HN 0.770 nan 8.190 nan 0.000 0.436 81 N N 6.553 125.296 118.700 0.072 0.000 2.707 81 N HA 0.429 5.166 4.740 -0.004 0.000 0.235 81 N C -2.834 172.712 175.510 0.061 0.000 1.028 81 N CA -2.076 51.021 53.050 0.077 0.000 0.906 81 N CB 1.553 40.121 38.487 0.135 0.000 1.131 81 N HN 0.282 nan 8.380 nan 0.000 0.509 82 P HA 0.049 nan 4.420 nan 0.000 0.268 82 P C 0.243 177.564 177.300 0.036 0.000 1.208 82 P CA -0.041 63.079 63.100 0.033 0.000 0.777 82 P CB 0.670 32.383 31.700 0.022 0.000 0.875 83 A N 2.104 124.942 122.820 0.029 0.000 2.131 83 A HA -0.154 4.164 4.320 -0.004 0.000 0.220 83 A C 1.725 179.324 177.584 0.025 0.000 1.158 83 A CA 2.142 54.195 52.037 0.027 0.000 0.665 83 A CB -1.675 17.338 19.000 0.022 0.000 0.795 83 A HN 0.645 nan 8.150 nan 0.000 0.460 84 T N -1.918 112.649 114.554 0.022 0.000 3.072 84 T HA 0.011 4.359 4.350 -0.004 0.000 0.266 84 T C 0.681 175.395 174.700 0.022 0.000 1.127 84 T CA 0.233 62.344 62.100 0.019 0.000 1.107 84 T CB -0.359 68.516 68.868 0.013 0.000 0.910 84 T HN 0.309 nan 8.240 nan 0.000 0.513 85 N N 0.932 119.652 118.700 0.033 0.000 2.493 85 N HA 0.601 5.339 4.740 -0.004 0.000 0.275 85 N C 0.955 176.494 175.510 0.048 0.000 1.186 85 N CA 0.092 53.172 53.050 0.051 0.000 0.978 85 N CB 1.424 39.968 38.487 0.095 0.000 1.184 85 N HN 0.262 nan 8.380 nan 0.000 0.487 86 A N 0.666 123.515 122.820 0.048 0.000 2.085 86 A HA 0.223 4.540 4.320 -0.004 0.000 0.208 86 A C 0.439 178.028 177.584 0.008 0.000 1.191 86 A CA 0.653 52.709 52.037 0.031 0.000 0.799 86 A CB 0.189 19.212 19.000 0.039 0.000 0.877 86 A HN 0.472 nan 8.150 nan 0.000 0.473 87 M N 0.532 120.119 119.600 -0.022 0.000 2.578 87 M HA 0.413 4.891 4.480 -0.004 0.000 0.321 87 M C -2.857 173.242 176.300 -0.336 0.000 1.182 87 M CA -2.848 52.357 55.300 -0.158 0.000 0.965 87 M CB 1.059 33.527 32.600 -0.219 0.000 1.694 87 M HN -0.086 nan 8.290 nan 0.000 0.461 88 P HA 0.329 nan 4.420 nan 0.000 0.277 88 P C -1.039 175.940 177.300 -0.535 0.000 1.240 88 P CA 0.147 63.082 63.100 -0.275 0.000 0.798 88 P CB 0.978 32.594 31.700 -0.140 0.000 0.979 89 H N 0.512 119.582 119.070 -0.000 0.000 2.943 89 H HA 0.464 5.018 4.556 -0.004 0.000 0.323 89 H C -0.008 175.326 175.328 0.010 0.000 1.296 89 H CA -0.312 55.726 56.048 -0.016 0.000 1.155 89 H CB 2.087 31.840 29.762 -0.016 0.000 1.882 89 H HN 0.555 nan 8.280 nan 0.000 0.553 90 N N -0.961 117.852 118.700 0.189 0.000 3.449 90 N HA 0.415 5.152 4.740 -0.004 0.000 0.312 90 N C -1.840 173.806 175.510 0.227 0.000 1.557 90 N CA -0.710 52.438 53.050 0.162 0.000 0.864 90 N CB 1.809 40.348 38.487 0.088 0.000 1.799 90 N HN 0.362 nan 8.380 nan 0.000 0.554 91 V N -0.379 119.627 119.914 0.153 0.000 2.733 91 V HA 0.519 4.637 4.120 -0.004 0.000 0.306 91 V C -1.866 174.191 176.094 -0.061 0.000 1.084 91 V CA -0.549 61.786 62.300 0.058 0.000 0.905 91 V CB 1.725 33.524 31.823 -0.039 0.000 1.010 91 V HN 0.912 nan 8.190 nan 0.000 0.424 92 D N 5.725 125.986 120.400 -0.233 0.000 2.440 92 D HA 0.360 4.998 4.640 -0.004 0.000 0.239 92 D C -1.076 175.008 176.300 -0.360 0.000 1.084 92 D CA -0.185 53.662 54.000 -0.256 0.000 0.843 92 D CB 0.872 41.451 40.800 -0.369 0.000 1.097 92 D HN 0.295 nan 8.370 nan 0.000 0.531 93 F N 3.087 122.899 119.950 -0.231 0.000 2.390 93 F HA 0.234 4.759 4.527 -0.004 0.000 0.361 93 F C 1.937 177.631 175.800 -0.177 0.000 1.124 93 F CA -0.445 57.399 58.000 -0.259 0.000 1.149 93 F CB 0.960 39.595 39.000 -0.609 0.000 1.160 93 F HN 0.509 nan 8.300 nan 0.000 0.501 94 H N 2.160 121.209 119.070 -0.034 0.000 2.518 94 H HA -0.105 4.449 4.556 -0.004 0.000 0.289 94 H C 2.040 177.291 175.328 -0.129 0.000 1.051 94 H CA 0.551 56.612 56.048 0.022 0.000 1.280 94 H CB 0.343 30.220 29.762 0.193 0.000 1.380 94 H HN 0.896 nan 8.280 nan 0.000 0.566 95 G N 0.081 108.715 108.800 -0.277 0.000 2.813 95 G HA2 0.206 4.163 3.960 -0.004 0.000 0.209 95 G HA3 0.206 4.163 3.960 -0.004 0.000 0.209 95 G C 0.452 174.951 174.900 -0.669 0.000 1.150 95 G CA 0.372 44.828 45.100 -1.073 0.000 0.785 95 G HN 0.330 nan 8.290 nan 0.000 0.535 96 A N -0.446 122.002 122.820 -0.621 0.000 2.294 96 A HA 0.739 5.057 4.320 -0.004 0.000 0.330 96 A C -0.250 177.145 177.584 -0.315 0.000 1.133 96 A CA -0.321 51.303 52.037 -0.689 0.000 0.836 96 A CB 1.137 19.373 19.000 -1.274 0.000 1.190 96 A HN 0.034 nan 8.150 nan 0.000 0.492 97 T N 0.918 115.357 114.554 -0.191 0.000 2.791 97 T HA 0.668 5.015 4.350 -0.004 0.000 0.288 97 T C 0.155 174.819 174.700 -0.061 0.000 0.999 97 T CA 0.630 62.671 62.100 -0.098 0.000 0.952 97 T CB 0.759 69.594 68.868 -0.054 0.000 0.938 97 T HN 2.170 nan 8.240 nan 0.000 0.444 98 G N 2.046 110.814 108.800 -0.054 0.000 2.570 98 G HA2 0.401 4.359 3.960 -0.004 0.000 0.686 98 G HA3 0.401 4.359 3.960 -0.004 0.000 0.686 98 G C 0.185 175.069 174.900 -0.027 0.000 1.257 98 G CA -0.285 44.798 45.100 -0.028 0.000 0.846 98 G HN 1.750 nan 8.290 nan 0.000 0.627 99 A N -0.701 122.113 122.820 -0.009 0.000 2.704 99 A HA 0.090 4.407 4.320 -0.004 0.000 0.299 99 A C 1.410 178.991 177.584 -0.005 0.000 1.507 99 A CA 1.603 53.639 52.037 -0.000 0.000 0.776 99 A CB -1.939 17.068 19.000 0.011 0.000 1.027 99 A HN 2.558 nan 8.150 nan 0.000 0.475 100 L N -3.908 117.308 121.223 -0.012 0.000 3.660 100 L HA -0.269 4.069 4.340 -0.004 0.000 0.440 100 L C 1.604 178.456 176.870 -0.029 0.000 1.262 100 L CA 0.804 55.636 54.840 -0.013 0.000 0.837 100 L CB -2.024 40.038 42.059 0.004 0.000 1.689 100 L HN 2.334 nan 8.230 nan 0.000 0.890 101 G N -1.608 107.160 108.800 -0.054 0.000 2.168 101 G HA2 -0.001 3.957 3.960 -0.004 0.000 0.263 101 G HA3 -0.001 3.957 3.960 -0.004 0.000 0.263 101 G C 1.122 175.984 174.900 -0.064 0.000 0.977 101 G CA 0.716 45.763 45.100 -0.088 0.000 0.659 101 G HN 1.868 nan 8.290 nan 0.000 0.533 102 G N -1.483 107.306 108.800 -0.019 0.000 2.231 102 G HA2 0.181 4.138 3.960 -0.004 0.000 0.206 102 G HA3 0.181 4.138 3.960 -0.004 0.000 0.206 102 G C 1.601 176.533 174.900 0.055 0.000 0.996 102 G CA 1.175 46.300 45.100 0.041 0.000 0.645 102 G HN 1.946 nan 8.290 nan 0.000 0.498 103 A N 0.561 123.397 122.820 0.026 0.000 1.940 103 A HA 0.043 4.361 4.320 -0.004 0.000 0.219 103 A C 2.008 179.613 177.584 0.035 0.000 1.176 103 A CA 2.477 54.532 52.037 0.030 0.000 0.631 103 A CB -0.427 18.580 19.000 0.012 0.000 0.814 103 A HN 0.497 nan 8.150 nan 0.000 0.446 104 K N -0.684 119.733 120.400 0.028 0.000 2.283 104 K HA 0.036 4.354 4.320 -0.004 0.000 0.202 104 K C 1.061 177.681 176.600 0.034 0.000 1.048 104 K CA 0.912 57.215 56.287 0.026 0.000 0.948 104 K CB -0.163 32.349 32.500 0.020 0.000 0.742 104 K HN 0.541 nan 8.250 nan 0.000 0.458 105 L N -0.247 121.003 121.223 0.046 0.000 2.693 105 L HA 0.089 4.426 4.340 -0.004 0.000 0.235 105 L C 0.894 177.804 176.870 0.066 0.000 1.127 105 L CA 0.199 55.071 54.840 0.053 0.000 0.914 105 L CB 0.826 42.920 42.059 0.057 0.000 1.193 105 L HN 0.110 nan 8.230 nan 0.000 0.502 106 T N -5.177 109.421 114.554 0.073 0.000 3.288 106 T HA 0.212 4.559 4.350 -0.004 0.000 0.293 106 T C 0.451 175.201 174.700 0.083 0.000 1.008 106 T CA -0.511 61.643 62.100 0.091 0.000 0.929 106 T CB -0.281 68.662 68.868 0.125 0.000 1.152 106 T HN -0.058 nan 8.240 nan 0.000 0.517 107 N N 3.255 121.990 118.700 0.058 0.000 2.416 107 N HA 0.244 4.981 4.740 -0.004 0.000 0.271 107 N C -0.189 175.349 175.510 0.046 0.000 1.245 107 N CA 0.159 53.235 53.050 0.043 0.000 0.940 107 N CB 1.332 39.832 38.487 0.022 0.000 1.175 107 N HN 0.526 nan 8.380 nan 0.000 0.483 108 V N 0.677 120.628 119.914 0.061 0.000 2.378 108 V HA 0.442 4.560 4.120 -0.004 0.000 0.288 108 V C 0.253 176.378 176.094 0.051 0.000 1.016 108 V CA -1.277 61.062 62.300 0.065 0.000 0.840 108 V CB 1.397 33.275 31.823 0.091 0.000 0.994 108 V HN 0.317 nan 8.190 nan 0.000 0.431 109 N N 4.496 123.214 118.700 0.031 0.000 2.399 109 N HA 0.378 5.115 4.740 -0.004 0.000 0.250 109 N C -2.665 172.869 175.510 0.039 0.000 1.272 109 N CA -1.307 51.753 53.050 0.017 0.000 0.928 109 N CB 0.709 39.201 38.487 0.008 0.000 1.158 109 N HN 0.433 nan 8.380 nan 0.000 0.463 110 P HA 0.040 nan 4.420 nan 0.000 0.264 110 P C 0.726 178.047 177.300 0.036 0.000 1.183 110 P CA 0.771 63.899 63.100 0.047 0.000 0.763 110 P CB 0.253 31.975 31.700 0.036 0.000 0.807 111 G N 1.404 110.228 108.800 0.039 0.000 2.176 111 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.253 111 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.253 111 G C -0.048 174.872 174.900 0.033 0.000 0.979 111 G CA -0.215 44.904 45.100 0.032 0.000 0.641 111 G HN 0.551 nan 8.290 nan 0.000 0.530 112 E N -0.237 119.988 120.200 0.041 0.000 2.320 112 E HA 0.655 5.003 4.350 -0.004 0.000 0.264 112 E C 0.074 176.705 176.600 0.053 0.000 0.923 112 E CA -0.720 55.705 56.400 0.042 0.000 0.796 112 E CB 1.384 31.109 29.700 0.041 0.000 1.262 112 E HN 0.550 nan 8.360 nan 0.000 0.428 113 Q N -0.220 119.611 119.800 0.051 0.000 2.501 113 Q HA 0.844 5.182 4.340 -0.004 0.000 0.288 113 Q C -1.775 174.260 176.000 0.059 0.000 1.051 113 Q CA -1.157 54.682 55.803 0.060 0.000 0.788 113 Q CB 2.195 30.966 28.738 0.055 0.000 1.469 113 Q HN 0.475 nan 8.270 nan 0.000 0.416 114 A N 0.611 123.474 122.820 0.070 0.000 2.587 114 A HA 0.807 5.124 4.320 -0.004 0.000 0.293 114 A C -1.212 176.416 177.584 0.074 0.000 1.087 114 A CA -0.643 51.435 52.037 0.068 0.000 0.692 114 A CB 2.349 21.393 19.000 0.074 0.000 1.291 114 A HN 0.621 nan 8.150 nan 0.000 0.407 115 T N 1.404 115.996 114.554 0.065 0.000 2.809 115 T HA 0.557 4.905 4.350 -0.004 0.000 0.284 115 T C -1.035 173.706 174.700 0.067 0.000 0.992 115 T CA -0.182 61.956 62.100 0.064 0.000 0.957 115 T CB 0.976 69.872 68.868 0.046 0.000 0.942 115 T HN 0.737 nan 8.240 nan 0.000 0.439 116 L N 3.077 124.350 121.223 0.082 0.000 2.346 116 L HA 0.734 5.072 4.340 -0.004 0.000 0.276 116 L C -0.335 176.571 176.870 0.059 0.000 1.006 116 L CA -0.625 54.273 54.840 0.098 0.000 0.817 116 L CB 1.478 43.634 42.059 0.161 0.000 1.272 116 L HN 0.541 nan 8.230 nan 0.000 0.421 117 R N 4.156 124.692 120.500 0.060 0.000 2.599 117 R HA 0.707 5.044 4.340 -0.004 0.000 0.295 117 R C -1.806 174.559 176.300 0.109 0.000 0.963 117 R CA -0.555 55.544 56.100 -0.002 0.000 0.883 117 R CB 1.352 31.643 30.300 -0.015 0.000 1.171 117 R HN 0.678 nan 8.270 nan 0.000 0.450 118 F N 0.178 120.100 119.950 -0.046 0.000 2.645 118 F HA 0.469 4.994 4.527 -0.004 0.000 0.310 118 F C -1.310 174.434 175.800 -0.093 0.000 1.102 118 F CA -1.275 56.689 58.000 -0.059 0.000 0.952 118 F CB 1.227 40.137 39.000 -0.151 0.000 1.326 118 F HN 0.277 nan 8.300 nan 0.000 0.456 119 K N 2.017 122.436 120.400 0.032 0.000 2.312 119 K HA 0.650 4.968 4.320 -0.004 0.000 0.287 119 K C -0.271 176.231 176.600 -0.164 0.000 1.062 119 K CA -0.383 55.675 56.287 -0.382 0.000 0.934 119 K CB 1.081 33.345 32.500 -0.393 0.000 1.027 119 K HN 0.912 nan 8.250 nan 0.000 0.478 120 A N 4.828 127.464 122.820 -0.306 0.000 3.037 120 A HA 0.053 4.371 4.320 -0.004 0.000 0.272 120 A C 0.162 177.660 177.584 -0.144 0.000 1.723 120 A CA -0.409 51.539 52.037 -0.149 0.000 1.413 120 A CB -0.393 18.508 19.000 -0.165 0.000 1.112 120 A HN 0.877 nan 8.150 nan 0.000 0.606 121 D N 0.176 120.503 120.400 -0.123 0.000 2.339 121 D HA 0.029 4.667 4.640 -0.004 0.000 0.217 121 D C 0.378 176.666 176.300 -0.019 0.000 1.050 121 D CA 0.249 54.197 54.000 -0.086 0.000 0.856 121 D CB 0.113 40.861 40.800 -0.086 0.000 0.922 121 D HN 0.473 nan 8.370 nan 0.000 0.518 122 R N 0.260 120.762 120.500 0.002 0.000 2.532 122 R HA 0.415 4.752 4.340 -0.004 0.000 0.297 122 R C -0.488 175.960 176.300 0.247 0.000 0.984 122 R CA -0.618 55.554 56.100 0.120 0.000 0.884 122 R CB 1.984 32.387 30.300 0.172 0.000 1.182 122 R HN 0.069 nan 8.270 nan 0.000 0.442 123 S N 1.066 116.893 115.700 0.211 0.000 2.580 123 S HA 0.823 5.290 4.470 -0.004 0.000 0.274 123 S C 0.475 175.103 174.600 0.048 0.000 1.329 123 S CA 0.147 58.479 58.200 0.220 0.000 1.036 123 S CB 1.599 64.930 63.200 0.218 0.000 0.919 123 S HN 0.905 nan 8.310 nan 0.000 0.515 124 G N 0.981 109.672 108.800 -0.181 0.000 2.368 124 G HA2 0.359 4.317 3.960 -0.004 0.000 0.302 124 G HA3 0.359 4.317 3.960 -0.004 0.000 0.302 124 G C -0.669 173.767 174.900 -0.773 0.000 1.329 124 G CA -0.411 44.005 45.100 -1.140 0.000 0.935 124 G HN 1.407 nan 8.290 nan 0.000 0.590 125 T N -1.358 112.643 114.554 -0.923 0.000 2.806 125 T HA 0.730 5.077 4.350 -0.004 0.000 0.290 125 T C -0.778 173.627 174.700 -0.491 0.000 0.966 125 T CA -0.359 61.498 62.100 -0.405 0.000 1.060 125 T CB 0.978 69.690 68.868 -0.261 0.000 0.927 125 T HN 0.610 nan 8.240 nan 0.000 0.485 126 F N 1.341 121.251 119.950 -0.067 0.000 2.556 126 F HA 0.489 5.014 4.527 -0.004 0.000 0.314 126 F C 0.066 175.836 175.800 -0.050 0.000 1.106 126 F CA -1.382 56.612 58.000 -0.009 0.000 0.911 126 F CB 1.892 40.931 39.000 0.065 0.000 1.190 126 F HN 0.365 nan 8.300 nan 0.000 0.448 127 V N 3.568 123.489 119.914 0.013 0.000 2.655 127 V HA -0.007 4.110 4.120 -0.004 0.000 0.300 127 V C -0.542 175.364 176.094 -0.314 0.000 1.044 127 V CA -0.031 62.107 62.300 -0.269 0.000 1.095 127 V CB 0.051 31.604 31.823 -0.450 0.000 0.952 127 V HN 0.631 nan 8.190 nan 0.000 0.485 128 Y N 3.602 123.687 120.300 -0.358 0.000 2.446 128 Y HA 0.857 5.405 4.550 -0.004 0.000 0.338 128 Y C -0.375 175.287 175.900 -0.397 0.000 1.055 128 Y CA -1.325 56.411 58.100 -0.607 0.000 1.101 128 Y CB 1.316 39.094 38.460 -1.137 0.000 1.221 128 Y HN 0.851 nan 8.280 nan 0.000 0.460 129 H N 0.145 119.093 119.070 -0.203 0.000 3.037 129 H HA 0.487 5.040 4.556 -0.004 0.000 0.355 129 H C -1.432 174.020 175.328 0.206 0.000 1.263 129 H CA -1.573 54.492 56.048 0.028 0.000 1.129 129 H CB 0.739 30.490 29.762 -0.018 0.000 1.861 129 H HN 1.116 nan 8.280 nan 0.000 0.546 130 C N 1.815 121.437 119.300 0.537 0.000 2.652 130 C HA 0.725 5.183 4.460 -0.004 0.000 0.412 130 C C 0.762 175.953 174.990 0.335 0.000 1.294 130 C CA 0.673 59.919 59.018 0.380 0.000 2.127 130 C CB -1.191 26.717 27.740 0.280 0.000 2.691 130 C HN 0.938 nan 8.230 nan 0.000 0.615 131 A N 6.884 129.807 122.820 0.170 0.000 3.409 131 A HA 0.528 4.845 4.320 -0.004 0.000 0.282 131 A C -2.876 174.716 177.584 0.012 0.000 1.064 131 A CA -0.722 51.399 52.037 0.140 0.000 0.889 131 A CB 0.216 19.328 19.000 0.186 0.000 1.251 131 A HN 0.733 nan 8.150 nan 0.000 0.538 132 P HA 0.225 nan 4.420 nan 0.000 0.281 132 P C -0.069 177.184 177.300 -0.079 0.000 1.252 132 P CA -0.089 62.916 63.100 -0.159 0.000 0.778 132 P CB 0.677 32.143 31.700 -0.391 0.000 0.895 133 E N 2.124 122.303 120.200 -0.036 0.000 2.529 133 E HA 0.122 4.469 4.350 -0.004 0.000 0.259 133 E C 1.202 177.803 176.600 0.003 0.000 0.966 133 E CA 1.114 57.511 56.400 -0.004 0.000 0.937 133 E CB -0.451 29.248 29.700 -0.001 0.000 0.923 133 E HN 0.793 nan 8.360 nan 0.000 0.468 134 G N 3.974 112.792 108.800 0.030 0.000 2.212 134 G HA2 -0.301 3.657 3.960 -0.004 0.000 0.266 134 G HA3 -0.301 3.657 3.960 -0.004 0.000 0.266 134 G C 0.548 175.508 174.900 0.100 0.000 0.978 134 G CA 0.751 45.881 45.100 0.049 0.000 0.632 134 G HN 0.631 nan 8.290 nan 0.000 0.537 135 M N -1.027 118.643 119.600 0.116 0.000 3.017 135 M HA 0.579 5.056 4.480 -0.004 0.000 0.423 135 M C 1.110 177.582 176.300 0.287 0.000 1.395 135 M CA -0.423 55.046 55.300 0.281 0.000 0.816 135 M CB 0.477 33.333 32.600 0.427 0.000 1.440 135 M HN -0.091 nan 8.290 nan 0.000 0.506 136 V N 1.777 121.795 119.914 0.173 0.000 2.233 136 V HA -0.106 4.011 4.120 -0.004 0.000 0.247 136 V C -0.301 175.914 176.094 0.201 0.000 1.050 136 V CA 2.242 64.637 62.300 0.159 0.000 1.010 136 V CB -1.743 30.157 31.823 0.128 0.000 0.637 136 V HN 0.396 nan 8.190 nan 0.000 0.444 137 P HA -0.188 nan 4.420 nan 0.000 0.217 137 P C 1.410 178.862 177.300 0.252 0.000 1.150 137 P CA 1.600 64.790 63.100 0.149 0.000 0.832 137 P CB -0.205 31.545 31.700 0.083 0.000 0.787 138 W N 1.070 122.457 121.300 0.145 0.000 2.335 138 W HA -0.176 4.482 4.660 -0.004 0.000 0.311 138 W C 2.411 179.028 176.519 0.164 0.000 1.213 138 W CA 1.617 59.057 57.345 0.160 0.000 1.274 138 W CB -1.373 28.253 29.460 0.276 0.000 1.148 138 W HN 0.108 nan 8.180 nan 0.000 0.498 139 H N -1.237 117.838 119.070 0.009 0.000 2.389 139 H HA -0.133 4.421 4.556 -0.004 0.000 0.299 139 H C 2.186 177.480 175.328 -0.056 0.000 1.081 139 H CA 1.996 57.948 56.048 -0.159 0.000 1.345 139 H CB -0.408 29.335 29.762 -0.032 0.000 1.393 139 H HN 0.026 nan 8.280 nan 0.000 0.520 140 V N 1.206 121.213 119.914 0.155 0.000 2.270 140 V HA -0.217 3.901 4.120 -0.004 0.000 0.245 140 V C 2.885 179.059 176.094 0.134 0.000 1.043 140 V CA 1.709 64.074 62.300 0.108 0.000 1.014 140 V CB -0.612 31.201 31.823 -0.016 0.000 0.645 140 V HN 0.388 nan 8.190 nan 0.000 0.447 141 V N -1.951 118.054 119.914 0.151 0.000 2.759 141 V HA -0.120 3.998 4.120 -0.004 0.000 0.256 141 V C 2.011 178.212 176.094 0.178 0.000 1.080 141 V CA 2.111 64.549 62.300 0.230 0.000 1.101 141 V CB -0.700 31.322 31.823 0.331 0.000 0.698 141 V HN 0.474 nan 8.190 nan 0.000 0.477 142 S N 0.547 116.261 115.700 0.022 0.000 2.561 142 S HA 0.408 4.876 4.470 -0.004 0.000 0.225 142 S C 1.526 176.037 174.600 -0.149 0.000 0.977 142 S CA 0.938 59.070 58.200 -0.113 0.000 0.926 142 S CB 0.329 63.301 63.200 -0.380 0.000 0.769 142 S HN 1.303 nan 8.310 nan 0.000 0.533 143 G N 0.735 109.505 108.800 -0.051 0.000 2.273 143 G HA2 -0.125 3.832 3.960 -0.004 0.000 0.162 143 G HA3 -0.125 3.832 3.960 -0.004 0.000 0.162 143 G C 0.150 175.076 174.900 0.043 0.000 1.006 143 G CA -0.607 44.410 45.100 -0.138 0.000 0.704 143 G HN 0.318 nan 8.290 nan 0.000 0.487 144 M N 2.828 122.473 119.600 0.075 0.000 3.422 144 M HA 0.430 4.908 4.480 -0.004 0.000 0.248 144 M C 0.483 177.049 176.300 0.443 0.000 1.433 144 M CA 0.471 55.852 55.300 0.135 0.000 1.592 144 M CB -0.537 32.005 32.600 -0.096 0.000 1.078 144 M HN 0.625 nan 8.290 nan 0.000 0.578 145 S N -0.477 115.447 115.700 0.374 0.000 2.596 145 S HA 0.985 5.453 4.470 -0.004 0.000 0.270 145 S C -0.468 173.960 174.600 -0.288 0.000 1.155 145 S CA -0.378 57.828 58.200 0.009 0.000 0.827 145 S CB 2.616 65.794 63.200 -0.038 0.000 1.130 145 S HN 0.613 nan 8.310 nan 0.000 0.467 146 G N 0.000 108.213 108.800 -0.978 0.000 2.561 146 G HA2 0.633 4.590 3.960 -0.004 0.000 0.310 146 G HA3 0.633 4.590 3.960 -0.004 0.000 0.310 146 G C -1.619 172.763 174.900 -0.863 0.000 1.292 146 G CA -0.513 44.047 45.100 -0.900 0.000 0.811 146 G HN 0.907 nan 8.290 nan 0.000 0.482 147 T N 0.413 114.785 114.554 -0.303 0.000 2.841 147 T HA 0.538 4.885 4.350 -0.004 0.000 0.283 147 T C -1.028 173.808 174.700 0.227 0.000 1.000 147 T CA -0.281 61.798 62.100 -0.035 0.000 0.977 147 T CB 1.735 70.582 68.868 -0.035 0.000 0.979 147 T HN 0.603 nan 8.240 nan 0.000 0.446 148 L N 4.001 125.404 121.223 0.299 0.000 2.265 148 L HA 0.663 5.001 4.340 -0.004 0.000 0.289 148 L C -0.424 176.573 176.870 0.211 0.000 1.033 148 L CA -0.448 54.552 54.840 0.267 0.000 0.814 148 L CB 0.847 43.136 42.059 0.385 0.000 1.203 148 L HN 0.724 nan 8.230 nan 0.000 0.423 149 M N 5.790 125.448 119.600 0.098 0.000 2.129 149 M HA 0.491 4.968 4.480 -0.004 0.000 0.348 149 M C -1.440 174.909 176.300 0.082 0.000 1.116 149 M CA -0.545 54.804 55.300 0.081 0.000 1.022 149 M CB 1.070 33.667 32.600 -0.004 0.000 1.599 149 M HN 0.420 nan 8.290 nan 0.000 0.449 150 V N 7.222 127.241 119.914 0.176 0.000 2.293 150 V HA 0.341 4.459 4.120 -0.004 0.000 0.275 150 V C -0.138 176.063 176.094 0.179 0.000 1.021 150 V CA -0.625 61.759 62.300 0.140 0.000 0.815 150 V CB 0.801 32.744 31.823 0.199 0.000 1.025 150 V HN 0.816 nan 8.190 nan 0.000 0.448 151 L N 7.189 128.414 121.223 0.003 0.000 2.371 151 L HA 0.410 4.748 4.340 -0.004 0.000 0.272 151 L C -2.151 174.755 176.870 0.061 0.000 1.124 151 L CA -1.668 53.160 54.840 -0.019 0.000 0.816 151 L CB 1.239 43.168 42.059 -0.217 0.000 1.129 151 L HN 0.367 nan 8.230 nan 0.000 0.448 152 P HA 0.080 nan 4.420 nan 0.000 0.269 152 P C 0.094 177.476 177.300 0.136 0.000 1.215 152 P CA -0.290 62.861 63.100 0.086 0.000 0.780 152 P CB 0.608 32.328 31.700 0.033 0.000 0.898 153 R N 1.461 122.035 120.500 0.124 0.000 2.127 153 R HA -0.172 4.166 4.340 -0.004 0.000 0.238 153 R C 0.932 177.259 176.300 0.046 0.000 1.134 153 R CA 1.592 57.753 56.100 0.101 0.000 0.975 153 R CB -0.299 30.021 30.300 0.034 0.000 0.865 153 R HN 0.443 nan 8.270 nan 0.000 0.447 154 D N -0.487 119.929 120.400 0.027 0.000 2.358 154 D HA 0.170 4.808 4.640 -0.004 0.000 0.224 154 D C -0.012 176.280 176.300 -0.012 0.000 1.123 154 D CA 0.784 54.783 54.000 -0.001 0.000 0.833 154 D CB 0.362 41.156 40.800 -0.009 0.000 0.946 154 D HN 0.430 nan 8.370 nan 0.000 0.505 155 G N -0.076 108.723 108.800 -0.001 0.000 2.782 155 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.228 155 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.228 155 G C -0.352 174.479 174.900 -0.115 0.000 1.372 155 G CA -0.406 44.661 45.100 -0.055 0.000 0.862 155 G HN 0.259 nan 8.290 nan 0.000 0.547 156 L N 0.351 121.468 121.223 -0.176 0.000 2.436 156 L HA 0.547 4.885 4.340 -0.004 0.000 0.265 156 L C 0.544 177.375 176.870 -0.065 0.000 1.168 156 L CA -0.391 54.319 54.840 -0.216 0.000 0.815 156 L CB 0.777 42.672 42.059 -0.274 0.000 1.109 156 L HN 0.436 nan 8.230 nan 0.000 0.462 157 K N 1.323 121.733 120.400 0.017 0.000 2.422 157 K HA 0.323 4.640 4.320 -0.004 0.000 0.251 157 K C -1.040 175.522 176.600 -0.062 0.000 0.933 157 K CA -0.842 55.433 56.287 -0.021 0.000 0.798 157 K CB 2.178 34.676 32.500 -0.002 0.000 1.238 157 K HN 0.601 nan 8.250 nan 0.000 0.428 158 D N 1.035 121.256 120.400 -0.299 0.000 2.433 158 D HA 0.182 4.819 4.640 -0.004 0.000 0.255 158 D C -1.740 174.393 176.300 -0.278 0.000 1.226 158 D CA -1.565 52.087 54.000 -0.581 0.000 1.015 158 D CB 0.196 40.398 40.800 -0.996 0.000 1.091 158 D HN 0.064 nan 8.370 nan 0.000 0.527 159 P HA -0.078 nan 4.420 nan 0.000 0.222 159 P C 0.629 177.906 177.300 -0.038 0.000 1.147 159 P CA 1.325 64.387 63.100 -0.063 0.000 0.790 159 P CB 0.150 31.856 31.700 0.011 0.000 0.780 160 Q N -1.652 118.112 119.800 -0.061 0.000 2.320 160 Q HA 0.340 4.678 4.340 -0.004 0.000 0.201 160 Q C 1.294 177.271 176.000 -0.038 0.000 0.910 160 Q CA 0.616 56.400 55.803 -0.031 0.000 0.946 160 Q CB -0.637 28.091 28.738 -0.018 0.000 1.062 160 Q HN 0.172 nan 8.270 nan 0.000 0.503 161 G N 0.334 109.102 108.800 -0.054 0.000 2.143 161 G HA2 -0.320 3.637 3.960 -0.004 0.000 0.249 161 G HA3 -0.320 3.637 3.960 -0.004 0.000 0.249 161 G C -0.092 174.775 174.900 -0.056 0.000 0.981 161 G CA 0.071 45.147 45.100 -0.041 0.000 0.665 161 G HN 0.271 nan 8.290 nan 0.000 0.528 162 K N 1.253 121.600 120.400 -0.088 0.000 2.154 162 K HA 0.443 4.760 4.320 -0.004 0.000 0.264 162 K C -2.150 174.387 176.600 -0.105 0.000 1.008 162 K CA -1.636 54.600 56.287 -0.085 0.000 0.937 162 K CB 1.084 33.535 32.500 -0.080 0.000 1.002 162 K HN 0.078 nan 8.250 nan 0.000 0.469 163 P HA 0.112 nan 4.420 nan 0.000 0.271 163 P C -0.847 176.415 177.300 -0.062 0.000 1.216 163 P CA 0.144 63.209 63.100 -0.058 0.000 0.776 163 P CB 0.649 32.327 31.700 -0.036 0.000 0.881 164 L N 3.241 124.431 121.223 -0.055 0.000 2.333 164 L HA 0.613 4.951 4.340 -0.004 0.000 0.263 164 L C 0.429 177.330 176.870 0.052 0.000 1.014 164 L CA -0.791 54.028 54.840 -0.035 0.000 0.820 164 L CB 2.067 44.053 42.059 -0.122 0.000 1.352 164 L HN 0.620 nan 8.230 nan 0.000 0.421 165 H N 0.183 119.234 119.070 -0.031 0.000 2.990 165 H HA 0.444 4.997 4.556 -0.004 0.000 0.336 165 H C -2.039 173.300 175.328 0.020 0.000 1.306 165 H CA -0.816 55.169 56.048 -0.105 0.000 1.118 165 H CB 1.665 31.322 29.762 -0.174 0.000 1.856 165 H HN 0.509 nan 8.280 nan 0.000 0.538 166 Y N -0.615 119.639 120.300 -0.076 0.000 2.499 166 Y HA 0.434 4.982 4.550 -0.004 0.000 0.347 166 Y C -0.034 175.907 175.900 0.068 0.000 0.987 166 Y CA -1.094 56.946 58.100 -0.100 0.000 1.044 166 Y CB 1.306 39.737 38.460 -0.048 0.000 1.245 166 Y HN 0.444 nan 8.280 nan 0.000 0.461 167 D N 0.698 121.198 120.400 0.166 0.000 2.327 167 D HA 0.056 4.694 4.640 -0.004 0.000 0.205 167 D C 0.109 176.464 176.300 0.092 0.000 0.989 167 D CA 0.766 54.837 54.000 0.119 0.000 0.873 167 D CB 0.451 41.321 40.800 0.117 0.000 0.955 167 D HN 0.469 nan 8.370 nan 0.000 0.515 168 R N 0.268 120.850 120.500 0.136 0.000 2.626 168 R HA 0.584 4.922 4.340 -0.004 0.000 0.274 168 R C -1.964 174.297 176.300 -0.064 0.000 1.031 168 R CA -0.544 55.545 56.100 -0.019 0.000 0.898 168 R CB 1.759 32.001 30.300 -0.097 0.000 1.222 168 R HN -0.127 nan 8.270 nan 0.000 0.455 169 A N 3.424 126.115 122.820 -0.215 0.000 2.355 169 A HA 0.742 5.060 4.320 -0.004 0.000 0.317 169 A C -1.709 175.629 177.584 -0.409 0.000 1.094 169 A CA -0.458 51.411 52.037 -0.280 0.000 0.764 169 A CB 0.805 19.706 19.000 -0.166 0.000 1.230 169 A HN 0.563 nan 8.150 nan 0.000 0.448 170 Y N -0.137 120.134 120.300 -0.048 0.000 2.485 170 Y HA 0.700 5.248 4.550 -0.004 0.000 0.345 170 Y C 0.585 176.442 175.900 -0.072 0.000 0.998 170 Y CA -0.586 57.488 58.100 -0.043 0.000 1.059 170 Y CB 2.604 41.033 38.460 -0.050 0.000 1.234 170 Y HN 0.572 nan 8.280 nan 0.000 0.461 171 T N 3.684 118.313 114.554 0.124 0.000 2.809 171 T HA 0.715 5.063 4.350 -0.004 0.000 0.284 171 T C -1.289 173.393 174.700 -0.031 0.000 0.992 171 T CA -0.386 61.727 62.100 0.021 0.000 0.957 171 T CB -0.029 68.849 68.868 0.017 0.000 0.942 171 T HN 0.402 nan 8.240 nan 0.000 0.439 172 I N 4.264 124.749 120.570 -0.142 0.000 2.418 172 I HA 0.559 4.727 4.170 -0.004 0.000 0.287 172 I C 0.677 176.555 176.117 -0.399 0.000 1.008 172 I CA -0.365 60.748 61.300 -0.313 0.000 1.104 172 I CB 2.038 39.715 38.000 -0.538 0.000 1.264 172 I HN 0.721 nan 8.210 nan 0.000 0.438 173 G N 4.262 112.932 108.800 -0.216 0.000 2.368 173 G HA2 0.559 4.516 3.960 -0.004 0.000 0.320 173 G HA3 0.559 4.516 3.960 -0.004 0.000 0.320 173 G C -1.009 173.765 174.900 -0.211 0.000 1.158 173 G CA -0.385 44.583 45.100 -0.220 0.000 0.912 173 G HN 0.590 nan 8.290 nan 0.000 0.456 174 E N 1.814 121.757 120.200 -0.428 0.000 2.151 174 E HA 0.536 4.883 4.350 -0.004 0.000 0.275 174 E C -1.361 175.001 176.600 -0.396 0.000 0.936 174 E CA -0.723 55.620 56.400 -0.095 0.000 0.777 174 E CB 1.030 30.826 29.700 0.161 0.000 1.108 174 E HN 0.265 nan 8.360 nan 0.000 0.401 175 F N 3.981 123.968 119.950 0.062 0.000 2.445 175 F HA 0.175 4.700 4.527 -0.004 0.000 0.348 175 F C -0.350 175.444 175.800 -0.010 0.000 1.125 175 F CA -1.125 56.886 58.000 0.017 0.000 0.983 175 F CB 1.210 40.208 39.000 -0.003 0.000 1.198 175 F HN 0.353 nan 8.300 nan 0.000 0.436 176 D N 4.964 125.414 120.400 0.083 0.000 2.339 176 D HA 0.236 4.873 4.640 -0.004 0.000 0.256 176 D C -0.377 175.844 176.300 -0.132 0.000 1.214 176 D CA 0.047 54.018 54.000 -0.047 0.000 0.877 176 D CB 1.203 41.997 40.800 -0.009 0.000 1.111 176 D HN 0.382 nan 8.370 nan 0.000 0.478 177 L N 1.759 122.817 121.223 -0.274 0.000 2.331 177 L HA 0.355 4.692 4.340 -0.004 0.000 0.275 177 L C -0.639 175.942 176.870 -0.482 0.000 1.022 177 L CA -1.165 53.556 54.840 -0.199 0.000 0.812 177 L CB 1.165 43.179 42.059 -0.075 0.000 1.257 177 L HN 0.357 nan 8.230 nan 0.000 0.435 178 Y N 2.379 122.745 120.300 0.111 0.000 2.511 178 Y HA 0.352 4.899 4.550 -0.004 0.000 0.356 178 Y C -0.213 175.769 175.900 0.136 0.000 1.002 178 Y CA -0.720 57.450 58.100 0.117 0.000 1.127 178 Y CB 0.492 39.007 38.460 0.091 0.000 1.137 178 Y HN 0.251 nan 8.280 nan 0.000 0.652 179 I N 3.601 124.300 120.570 0.215 0.000 2.396 179 I HA 0.247 4.415 4.170 -0.004 0.000 0.289 179 I C -2.306 174.039 176.117 0.381 0.000 1.056 179 I CA -2.824 58.617 61.300 0.235 0.000 1.365 179 I CB 0.466 38.478 38.000 0.020 0.000 1.407 179 I HN 0.174 nan 8.210 nan 0.000 0.509 180 P HA 0.234 nan 4.420 nan 0.000 0.272 180 P C -0.619 176.851 177.300 0.284 0.000 1.230 180 P CA -0.291 62.987 63.100 0.298 0.000 0.788 180 P CB 0.795 32.676 31.700 0.301 0.000 0.949 181 K N 0.655 121.133 120.400 0.130 0.000 2.259 181 K HA 0.640 4.958 4.320 -0.004 0.000 0.249 181 K C 0.436 177.033 176.600 -0.005 0.000 0.942 181 K CA -0.831 55.451 56.287 -0.008 0.000 0.816 181 K CB 1.881 34.297 32.500 -0.141 0.000 1.155 181 K HN 0.528 nan 8.250 nan 0.000 0.428 182 G N 1.075 109.853 108.800 -0.037 0.000 2.543 182 G HA2 0.194 4.151 3.960 -0.004 0.000 0.290 182 G HA3 0.194 4.151 3.960 -0.004 0.000 0.290 182 G C -1.780 173.098 174.900 -0.037 0.000 1.310 182 G CA -1.213 43.870 45.100 -0.030 0.000 1.025 182 G HN 0.322 nan 8.290 nan 0.000 0.502 183 P HA -0.073 nan 4.420 nan 0.000 0.218 183 P C 1.191 178.468 177.300 -0.037 0.000 1.148 183 P CA 1.459 64.543 63.100 -0.027 0.000 0.822 183 P CB 0.124 31.812 31.700 -0.019 0.000 0.784 184 D N -1.536 118.838 120.400 -0.042 0.000 2.378 184 D HA 0.011 4.649 4.640 -0.004 0.000 0.227 184 D C 1.466 177.726 176.300 -0.067 0.000 1.012 184 D CA 0.884 54.856 54.000 -0.047 0.000 0.905 184 D CB -1.111 39.664 40.800 -0.041 0.000 0.895 184 D HN 0.244 nan 8.370 nan 0.000 0.532 185 G N 0.034 108.782 108.800 -0.087 0.000 2.184 185 G HA2 -0.324 3.634 3.960 -0.004 0.000 0.264 185 G HA3 -0.324 3.634 3.960 -0.004 0.000 0.264 185 G C 0.158 174.935 174.900 -0.206 0.000 0.975 185 G CA 0.376 45.395 45.100 -0.134 0.000 0.642 185 G HN 0.500 nan 8.290 nan 0.000 0.536 186 K N -0.241 120.064 120.400 -0.157 0.000 2.118 186 K HA 0.498 4.816 4.320 -0.004 0.000 0.267 186 K C -0.085 176.415 176.600 -0.167 0.000 0.991 186 K CA -0.833 55.359 56.287 -0.158 0.000 0.916 186 K CB 0.849 33.313 32.500 -0.061 0.000 1.041 186 K HN 0.135 nan 8.250 nan 0.000 0.455 187 Y N 1.821 122.127 120.300 0.010 0.000 2.597 187 Y HA -0.033 4.514 4.550 -0.004 0.000 0.336 187 Y C 0.901 176.777 175.900 -0.040 0.000 1.216 187 Y CA 0.382 58.493 58.100 0.019 0.000 1.463 187 Y CB 0.338 38.834 38.460 0.060 0.000 1.303 187 Y HN 0.211 nan 8.280 nan 0.000 0.576 188 K N 2.194 122.648 120.400 0.090 0.000 2.218 188 K HA 0.113 4.431 4.320 -0.004 0.000 0.276 188 K C -0.909 175.529 176.600 -0.270 0.000 1.022 188 K CA -0.521 55.654 56.287 -0.186 0.000 0.946 188 K CB 0.663 32.936 32.500 -0.377 0.000 1.000 188 K HN 0.568 nan 8.250 nan 0.000 0.468 189 D N 1.945 122.140 120.400 -0.342 0.000 2.308 189 D HA 0.208 4.846 4.640 -0.004 0.000 0.242 189 D C -1.459 174.633 176.300 -0.346 0.000 1.059 189 D CA -0.413 53.455 54.000 -0.220 0.000 0.830 189 D CB 0.531 41.279 40.800 -0.087 0.000 1.161 189 D HN 0.217 nan 8.370 nan 0.000 0.494 190 Y N 1.644 121.973 120.300 0.048 0.000 2.360 190 Y HA 0.490 5.038 4.550 -0.004 0.000 0.337 190 Y C 1.292 177.218 175.900 0.043 0.000 1.039 190 Y CA -0.910 57.221 58.100 0.051 0.000 1.109 190 Y CB 2.143 40.645 38.460 0.070 0.000 1.201 190 Y HN 0.511 nan 8.280 nan 0.000 0.458 191 A N 1.646 124.575 122.820 0.183 0.000 1.969 191 A HA 0.003 4.320 4.320 -0.004 0.000 0.218 191 A C 1.012 178.667 177.584 0.118 0.000 1.169 191 A CA 1.806 53.911 52.037 0.114 0.000 0.635 191 A CB -0.569 18.482 19.000 0.085 0.000 0.810 191 A HN 0.724 nan 8.150 nan 0.000 0.445 192 T N -5.319 109.325 114.554 0.150 0.000 2.901 192 T HA 0.487 4.834 4.350 -0.004 0.000 0.293 192 T C 0.600 175.383 174.700 0.137 0.000 1.084 192 T CA -0.158 62.013 62.100 0.119 0.000 1.008 192 T CB 1.004 69.929 68.868 0.094 0.000 1.170 192 T HN 0.151 nan 8.240 nan 0.000 0.509 193 L N 1.815 123.113 121.223 0.125 0.000 2.017 193 L HA 0.181 4.518 4.340 -0.004 0.000 0.208 193 L C 2.788 179.825 176.870 0.277 0.000 1.073 193 L CA 2.631 57.581 54.840 0.182 0.000 0.745 193 L CB -1.402 40.726 42.059 0.115 0.000 0.894 193 L HN 0.953 nan 8.230 nan 0.000 0.432 194 A N -0.969 121.972 122.820 0.201 0.000 1.940 194 A HA -0.242 4.076 4.320 -0.004 0.000 0.219 194 A C 2.192 179.792 177.584 0.027 0.000 1.176 194 A CA 1.857 53.977 52.037 0.137 0.000 0.631 194 A CB -0.664 18.379 19.000 0.072 0.000 0.814 194 A HN 0.625 nan 8.150 nan 0.000 0.446 195 E N 0.067 120.285 120.200 0.029 0.000 2.268 195 E HA -0.115 4.232 4.350 -0.004 0.000 0.195 195 E C 2.119 178.555 176.600 -0.272 0.000 0.995 195 E CA 1.053 57.448 56.400 -0.009 0.000 0.836 195 E CB -0.088 29.691 29.700 0.133 0.000 0.763 195 E HN 0.819 nan 8.360 nan 0.000 0.491 196 S N -0.385 115.036 115.700 -0.466 0.000 2.489 196 S HA -0.130 4.338 4.470 -0.004 0.000 0.228 196 S C 1.799 176.063 174.600 -0.560 0.000 0.995 196 S CA 0.069 57.649 58.200 -1.035 0.000 0.934 196 S CB -0.266 62.578 63.200 -0.594 0.000 0.771 196 S HN 0.376 nan 8.310 nan 0.000 0.522 197 Y N 2.921 122.880 120.300 -0.569 0.000 2.070 197 Y HA 0.033 4.581 4.550 -0.004 0.000 0.280 197 Y C 2.483 178.038 175.900 -0.575 0.000 1.148 197 Y CA 1.585 59.158 58.100 -0.878 0.000 1.125 197 Y CB -1.102 36.715 38.460 -1.071 0.000 0.975 197 Y HN 0.270 nan 8.280 nan 0.000 0.492 198 G N -0.274 108.279 108.800 -0.413 0.000 2.421 198 G HA2 -0.270 3.687 3.960 -0.004 0.000 0.216 198 G HA3 -0.270 3.687 3.960 -0.004 0.000 0.216 198 G C 1.316 176.031 174.900 -0.308 0.000 1.171 198 G CA 1.180 46.067 45.100 -0.355 0.000 0.775 198 G HN 0.417 nan 8.290 nan 0.000 0.543 199 D N 0.193 120.470 120.400 -0.206 0.000 2.117 199 D HA -0.066 4.572 4.640 -0.004 0.000 0.197 199 D C 2.756 178.990 176.300 -0.110 0.000 0.987 199 D CA 1.445 55.395 54.000 -0.083 0.000 0.829 199 D CB -0.592 40.254 40.800 0.076 0.000 0.961 199 D HN 0.226 nan 8.370 nan 0.000 0.460 200 T N 0.499 114.926 114.554 -0.210 0.000 2.746 200 T HA -0.087 4.260 4.350 -0.004 0.000 0.267 200 T C 2.252 176.823 174.700 -0.215 0.000 1.039 200 T CA 0.693 62.709 62.100 -0.139 0.000 1.142 200 T CB -0.321 68.473 68.868 -0.124 0.000 0.866 200 T HN -0.025 nan 8.240 nan 0.000 0.444 201 V N 1.633 121.281 119.914 -0.444 0.000 2.392 201 V HA -0.248 3.870 4.120 -0.004 0.000 0.249 201 V C 2.623 178.580 176.094 -0.229 0.000 1.059 201 V CA 1.972 64.031 62.300 -0.401 0.000 1.051 201 V CB -0.728 30.750 31.823 -0.575 0.000 0.658 201 V HN 0.516 nan 8.190 nan 0.000 0.455 202 Q N -0.164 119.530 119.800 -0.177 0.000 2.084 202 Q HA -0.184 4.154 4.340 -0.004 0.000 0.202 202 Q C 2.190 178.162 176.000 -0.047 0.000 0.978 202 Q CA 2.357 58.103 55.803 -0.094 0.000 0.844 202 Q CB -0.101 28.600 28.738 -0.062 0.000 0.898 202 Q HN 0.519 nan 8.270 nan 0.000 0.426 203 V N 0.818 120.728 119.914 -0.007 0.000 2.295 203 V HA -0.309 3.809 4.120 -0.004 0.000 0.246 203 V C 2.392 178.507 176.094 0.035 0.000 1.049 203 V CA 2.051 64.403 62.300 0.086 0.000 1.024 203 V CB -0.634 31.310 31.823 0.202 0.000 0.648 203 V HN 0.454 nan 8.190 nan 0.000 0.447 204 M N -0.359 119.146 119.600 -0.159 0.000 2.089 204 M HA -0.258 4.219 4.480 -0.004 0.000 0.257 204 M C 2.387 178.509 176.300 -0.297 0.000 1.071 204 M CA 2.039 57.021 55.300 -0.530 0.000 1.096 204 M CB -0.584 31.731 32.600 -0.475 0.000 1.330 204 M HN 0.191 nan 8.290 nan 0.000 0.403 205 R N -0.235 120.167 120.500 -0.163 0.000 2.241 205 R HA -0.099 4.238 4.340 -0.004 0.000 0.224 205 R C 2.175 178.448 176.300 -0.046 0.000 1.101 205 R CA 1.685 57.726 56.100 -0.098 0.000 0.995 205 R CB -0.721 29.532 30.300 -0.078 0.000 0.870 205 R HN 0.570 nan 8.270 nan 0.000 0.463 206 T N -1.664 112.881 114.554 -0.015 0.000 3.085 206 T HA 0.055 4.402 4.350 -0.004 0.000 0.263 206 T C 1.159 175.895 174.700 0.059 0.000 1.127 206 T CA 0.336 62.455 62.100 0.031 0.000 1.103 206 T CB -0.143 68.762 68.868 0.062 0.000 0.921 206 T HN 0.307 nan 8.240 nan 0.000 0.510 207 L N -0.021 121.238 121.223 0.060 0.000 4.429 207 L HA -0.144 4.193 4.340 -0.004 0.000 0.422 207 L C -0.394 176.615 176.870 0.232 0.000 1.149 207 L CA 0.710 55.622 54.840 0.121 0.000 0.972 207 L CB -2.894 39.205 42.059 0.066 0.000 2.059 207 L HN 0.370 nan 8.230 nan 0.000 0.870 208 T N 0.309 115.025 114.554 0.270 0.000 2.821 208 T HA 0.490 4.838 4.350 -0.004 0.000 0.307 208 T C -2.242 172.568 174.700 0.183 0.000 1.034 208 T CA -1.197 61.017 62.100 0.190 0.000 0.953 208 T CB 1.620 70.554 68.868 0.109 0.000 0.968 208 T HN -0.135 nan 8.240 nan 0.000 0.462 209 P HA 0.121 nan 4.420 nan 0.000 0.268 209 P C 0.887 178.080 177.300 -0.178 0.000 1.205 209 P CA -0.250 62.594 63.100 -0.426 0.000 0.771 209 P CB 0.665 32.122 31.700 -0.406 0.000 0.858 210 S N 1.521 117.137 115.700 -0.141 0.000 2.414 210 S HA -0.038 4.429 4.470 -0.004 0.000 0.227 210 S C 0.525 174.930 174.600 -0.324 0.000 1.022 210 S CA 0.775 58.940 58.200 -0.058 0.000 0.958 210 S CB -0.561 62.741 63.200 0.170 0.000 0.797 210 S HN 0.517 nan 8.310 nan 0.000 0.493 211 H N -0.473 118.488 119.070 -0.181 0.000 2.961 211 H HA 0.574 5.127 4.556 -0.004 0.000 0.371 211 H C -1.398 173.831 175.328 -0.165 0.000 1.190 211 H CA -0.942 55.010 56.048 -0.161 0.000 1.138 211 H CB 1.762 31.419 29.762 -0.176 0.000 1.816 211 H HN 0.145 nan 8.280 nan 0.000 0.551 212 I N 2.695 123.253 120.570 -0.021 0.000 2.468 212 I HA 0.245 4.412 4.170 -0.004 0.000 0.284 212 I C -0.253 175.838 176.117 -0.044 0.000 1.038 212 I CA -0.989 60.292 61.300 -0.032 0.000 1.083 212 I CB 1.919 39.881 38.000 -0.064 0.000 1.223 212 I HN 0.220 nan 8.210 nan 0.000 0.443 213 V N 2.049 121.992 119.914 0.047 0.000 2.769 213 V HA 0.606 4.723 4.120 -0.004 0.000 0.312 213 V C -0.769 175.485 176.094 0.266 0.000 1.061 213 V CA -0.693 61.633 62.300 0.044 0.000 0.931 213 V CB 2.148 33.988 31.823 0.028 0.000 1.010 213 V HN 0.344 nan 8.190 nan 0.000 0.433 214 F N 3.254 123.220 119.950 0.027 0.000 2.420 214 F HA 0.515 5.039 4.527 -0.004 0.000 0.352 214 F C 1.102 176.937 175.800 0.058 0.000 1.108 214 F CA -0.626 57.397 58.000 0.039 0.000 1.162 214 F CB 0.200 39.194 39.000 -0.011 0.000 1.118 214 F HN 0.854 nan 8.300 nan 0.000 0.510 215 N N 1.705 120.588 118.700 0.305 0.000 2.735 215 N HA -0.183 4.554 4.740 -0.004 0.000 0.248 215 N C 0.957 176.474 175.510 0.013 0.000 1.083 215 N CA 1.305 54.441 53.050 0.143 0.000 0.703 215 N CB -1.301 37.245 38.487 0.097 0.000 1.005 215 N HN 1.063 nan 8.380 nan 0.000 0.550 216 G N -1.812 106.956 108.800 -0.053 0.000 2.213 216 G HA2 -0.317 3.641 3.960 -0.004 0.000 0.236 216 G HA3 -0.317 3.641 3.960 -0.004 0.000 0.236 216 G C -0.011 174.820 174.900 -0.114 0.000 0.991 216 G CA 0.555 45.550 45.100 -0.176 0.000 0.629 216 G HN 0.709 nan 8.290 nan 0.000 0.517 217 K N -0.174 120.194 120.400 -0.053 0.000 2.578 217 K HA 0.493 4.810 4.320 -0.004 0.000 0.269 217 K C -0.095 176.475 176.600 -0.050 0.000 0.941 217 K CA -0.673 55.573 56.287 -0.067 0.000 0.847 217 K CB 1.860 34.320 32.500 -0.067 0.000 1.397 217 K HN 0.236 nan 8.250 nan 0.000 0.422 218 V N 2.767 122.645 119.914 -0.060 0.000 2.584 218 V HA 0.113 4.231 4.120 -0.004 0.000 0.303 218 V C 1.399 177.451 176.094 -0.070 0.000 1.035 218 V CA 1.904 64.162 62.300 -0.069 0.000 1.172 218 V CB 0.347 32.149 31.823 -0.035 0.000 0.896 218 V HN 1.093 nan 8.190 nan 0.000 0.486 219 G N 3.986 112.723 108.800 -0.105 0.000 2.148 219 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.254 219 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.254 219 G C 0.998 175.866 174.900 -0.055 0.000 0.981 219 G CA 0.495 45.537 45.100 -0.097 0.000 0.670 219 G HN 1.412 nan 8.290 nan 0.000 0.528 220 A N -0.452 122.351 122.820 -0.027 0.000 1.948 220 A HA 0.181 4.499 4.320 -0.004 0.000 0.220 220 A C 1.812 179.405 177.584 0.015 0.000 1.177 220 A CA 1.693 53.733 52.037 0.004 0.000 0.636 220 A CB -0.179 18.839 19.000 0.030 0.000 0.815 220 A HN 1.021 nan 8.150 nan 0.000 0.449 221 L N 0.978 122.214 121.223 0.022 0.000 3.084 221 L HA 0.245 4.583 4.340 -0.004 0.000 0.238 221 L C 0.243 177.104 176.870 -0.014 0.000 1.327 221 L CA -0.060 54.793 54.840 0.023 0.000 1.094 221 L CB -0.234 41.874 42.059 0.081 0.000 1.477 221 L HN 0.462 nan 8.230 nan 0.000 0.514 222 T N -4.313 110.230 114.554 -0.017 0.000 2.865 222 T HA 0.788 5.135 4.350 -0.004 0.000 0.294 222 T C 0.591 175.346 174.700 0.091 0.000 1.119 222 T CA 0.019 62.136 62.100 0.028 0.000 1.007 222 T CB 2.448 71.248 68.868 -0.115 0.000 1.225 222 T HN 0.339 nan 8.240 nan 0.000 0.515 223 G N 1.302 110.199 108.800 0.162 0.000 2.611 223 G HA2 -0.082 3.876 3.960 -0.004 0.000 0.301 223 G HA3 -0.082 3.876 3.960 -0.004 0.000 0.301 223 G C 1.322 176.264 174.900 0.070 0.000 1.233 223 G CA 1.224 46.384 45.100 0.100 0.000 0.993 223 G HN 1.961 nan 8.290 nan 0.000 0.553 224 A N -0.154 122.696 122.820 0.049 0.000 2.131 224 A HA -0.009 4.309 4.320 -0.004 0.000 0.220 224 A C 1.887 179.494 177.584 0.038 0.000 1.158 224 A CA 2.175 54.236 52.037 0.040 0.000 0.665 224 A CB -0.377 18.642 19.000 0.032 0.000 0.795 224 A HN 0.648 nan 8.150 nan 0.000 0.460 225 N N -0.364 118.358 118.700 0.037 0.000 2.203 225 N HA 0.262 5.000 4.740 -0.004 0.000 0.207 225 N C 0.380 175.900 175.510 0.016 0.000 1.130 225 N CA 0.381 53.446 53.050 0.026 0.000 0.861 225 N CB 0.321 38.821 38.487 0.020 0.000 1.005 225 N HN 0.438 nan 8.380 nan 0.000 0.507 226 A N 1.321 124.165 122.820 0.040 0.000 2.520 226 A HA 0.185 4.503 4.320 -0.004 0.000 0.235 226 A C 0.720 178.277 177.584 -0.044 0.000 1.065 226 A CA -0.007 52.057 52.037 0.044 0.000 0.764 226 A CB 0.207 19.273 19.000 0.110 0.000 1.002 226 A HN 0.229 nan 8.150 nan 0.000 0.502 227 L N 1.164 122.302 121.223 -0.142 0.000 2.473 227 L HA 0.406 4.743 4.340 -0.004 0.000 0.268 227 L C 0.962 177.736 176.870 -0.160 0.000 1.215 227 L CA 0.080 54.686 54.840 -0.389 0.000 0.823 227 L CB 0.317 41.931 42.059 -0.741 0.000 1.099 227 L HN 0.900 nan 8.230 nan 0.000 0.483 228 T N -1.143 113.383 114.554 -0.046 0.000 2.900 228 T HA 0.858 5.205 4.350 -0.004 0.000 0.295 228 T C -0.617 174.149 174.700 0.111 0.000 1.044 228 T CA -0.591 61.537 62.100 0.047 0.000 0.995 228 T CB 2.294 71.206 68.868 0.074 0.000 1.072 228 T HN 0.876 nan 8.240 nan 0.000 0.473 229 A N 1.392 124.177 122.820 -0.057 0.000 2.529 229 A HA 0.920 5.238 4.320 -0.004 0.000 0.296 229 A C -1.189 176.322 177.584 -0.121 0.000 1.205 229 A CA -1.049 50.940 52.037 -0.081 0.000 0.671 229 A CB 1.292 20.173 19.000 -0.197 0.000 1.301 229 A HN 0.853 nan 8.150 nan 0.000 0.450 230 K N -0.333 120.037 120.400 -0.049 0.000 2.426 230 K HA 0.622 4.939 4.320 -0.004 0.000 0.251 230 K C -0.650 175.979 176.600 0.049 0.000 0.941 230 K CA -0.673 55.611 56.287 -0.005 0.000 0.808 230 K CB 1.803 34.322 32.500 0.033 0.000 1.265 230 K HN 0.960 nan 8.250 nan 0.000 0.432 231 V N 1.962 121.917 119.914 0.068 0.000 2.681 231 V HA 0.215 4.332 4.120 -0.004 0.000 0.306 231 V C 1.715 177.860 176.094 0.084 0.000 1.077 231 V CA 2.093 64.460 62.300 0.112 0.000 1.224 231 V CB 0.052 31.930 31.823 0.090 0.000 0.879 231 V HN 1.249 nan 8.190 nan 0.000 0.494 232 G N 3.370 112.215 108.800 0.074 0.000 2.217 232 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.246 232 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.246 232 G C 0.169 175.102 174.900 0.055 0.000 0.990 232 G CA 0.280 45.406 45.100 0.043 0.000 0.627 232 G HN 0.740 nan 8.290 nan 0.000 0.522 233 E N 1.205 121.464 120.200 0.098 0.000 2.283 233 E HA 0.524 4.871 4.350 -0.004 0.000 0.278 233 E C -0.313 176.345 176.600 0.096 0.000 1.027 233 E CA -0.165 56.302 56.400 0.113 0.000 0.843 233 E CB 0.587 30.372 29.700 0.142 0.000 1.062 233 E HN 0.118 nan 8.360 nan 0.000 0.401 234 T N 3.387 117.963 114.554 0.036 0.000 2.743 234 T HA 0.289 4.636 4.350 -0.004 0.000 0.293 234 T C -0.397 174.345 174.700 0.069 0.000 0.945 234 T CA -0.684 61.397 62.100 -0.032 0.000 1.030 234 T CB 0.726 69.491 68.868 -0.172 0.000 0.912 234 T HN 0.347 nan 8.240 nan 0.000 0.483 235 V N 2.882 122.847 119.914 0.085 0.000 2.483 235 V HA 0.764 4.881 4.120 -0.004 0.000 0.295 235 V C -0.425 175.706 176.094 0.061 0.000 1.035 235 V CA -1.220 61.157 62.300 0.129 0.000 0.896 235 V CB 1.319 33.318 31.823 0.293 0.000 0.986 235 V HN 0.697 nan 8.190 nan 0.000 0.447 236 L N 5.841 127.036 121.223 -0.045 0.000 2.275 236 L HA 0.620 4.957 4.340 -0.004 0.000 0.288 236 L C -0.645 176.171 176.870 -0.089 0.000 1.046 236 L CA -0.089 54.647 54.840 -0.174 0.000 0.805 236 L CB 0.955 42.594 42.059 -0.700 0.000 1.193 236 L HN 0.757 nan 8.230 nan 0.000 0.426 237 L N 7.082 128.299 121.223 -0.009 0.000 2.295 237 L HA 0.469 4.807 4.340 -0.004 0.000 0.281 237 L C -0.463 176.459 176.870 0.086 0.000 1.018 237 L CA -0.354 54.493 54.840 0.011 0.000 0.841 237 L CB 1.133 43.151 42.059 -0.070 0.000 1.218 237 L HN 0.575 nan 8.230 nan 0.000 0.424 238 I N 2.489 123.084 120.570 0.042 0.000 2.371 238 I HA 0.177 4.344 4.170 -0.004 0.000 0.290 238 I C -0.211 175.961 176.117 0.091 0.000 1.028 238 I CA -0.145 61.192 61.300 0.063 0.000 1.345 238 I CB 0.724 38.721 38.000 -0.006 0.000 1.407 238 I HN 0.546 nan 8.210 nan 0.000 0.501 239 H N 4.630 123.734 119.070 0.056 0.000 2.727 239 H HA 0.428 4.982 4.556 -0.004 0.000 0.330 239 H C -0.677 174.616 175.328 -0.059 0.000 0.986 239 H CA -0.492 55.564 56.048 0.014 0.000 1.251 239 H CB 1.162 30.994 29.762 0.117 0.000 1.493 239 H HN 0.643 nan 8.280 nan 0.000 0.515 240 S N 4.602 120.253 115.700 -0.081 0.000 2.501 240 S HA 0.410 4.878 4.470 -0.004 0.000 0.301 240 S C -0.656 173.842 174.600 -0.170 0.000 1.096 240 S CA -0.992 57.138 58.200 -0.118 0.000 1.063 240 S CB 2.197 65.277 63.200 -0.200 0.000 1.042 240 S HN 0.635 nan 8.310 nan 0.000 0.494 241 Q N 1.184 120.891 119.800 -0.154 0.000 2.444 241 Q HA 0.478 4.815 4.340 -0.004 0.000 0.251 241 Q C 0.116 175.999 176.000 -0.195 0.000 0.939 241 Q CA -0.428 55.251 55.803 -0.207 0.000 0.740 241 Q CB 1.566 30.233 28.738 -0.119 0.000 1.308 241 Q HN 0.961 nan 8.270 nan 0.000 0.461 242 A N 3.121 125.790 122.820 -0.252 0.000 2.167 242 A HA -0.043 4.275 4.320 -0.004 0.000 0.214 242 A C 1.217 178.710 177.584 -0.152 0.000 1.151 242 A CA 1.513 53.428 52.037 -0.204 0.000 0.735 242 A CB 0.147 19.003 19.000 -0.239 0.000 0.802 242 A HN 0.623 nan 8.150 nan 0.000 0.467 243 N N -1.868 116.766 118.700 -0.111 0.000 2.218 243 N HA 0.142 4.879 4.740 -0.004 0.000 0.224 243 N C 0.167 175.669 175.510 -0.012 0.000 1.248 243 N CA 0.018 53.040 53.050 -0.047 0.000 0.875 243 N CB 0.550 39.040 38.487 0.005 0.000 1.165 243 N HN 0.317 nan 8.380 nan 0.000 0.485 244 R N 0.246 120.728 120.500 -0.030 0.000 2.698 244 R HA 0.263 4.600 4.340 -0.004 0.000 0.275 244 R C -1.500 174.756 176.300 -0.073 0.000 1.001 244 R CA -0.640 55.454 56.100 -0.010 0.000 0.896 244 R CB 0.987 31.312 30.300 0.042 0.000 1.218 244 R HN 0.040 nan 8.270 nan 0.000 0.462 245 D N 1.258 121.611 120.400 -0.078 0.000 2.423 245 D HA 0.106 4.744 4.640 -0.004 0.000 0.238 245 D C -0.118 176.074 176.300 -0.180 0.000 1.142 245 D CA 0.745 54.608 54.000 -0.229 0.000 0.884 245 D CB 1.559 42.298 40.800 -0.101 0.000 1.199 245 D HN 0.410 nan 8.370 nan 0.000 0.438 246 T N -0.319 114.045 114.554 -0.318 0.000 2.841 246 T HA 0.573 4.921 4.350 -0.004 0.000 0.296 246 T C -1.371 173.196 174.700 -0.222 0.000 1.166 246 T CA -1.002 60.983 62.100 -0.191 0.000 1.007 246 T CB 1.104 69.889 68.868 -0.138 0.000 1.253 246 T HN 0.502 nan 8.240 nan 0.000 0.511 247 R N 1.879 122.291 120.500 -0.148 0.000 2.629 247 R HA 0.410 4.747 4.340 -0.004 0.000 0.275 247 R C -3.175 172.909 176.300 -0.359 0.000 1.719 247 R CA -1.822 54.207 56.100 -0.118 0.000 1.472 247 R CB 0.714 31.062 30.300 0.080 0.000 1.237 247 R HN 0.314 nan 8.270 nan 0.000 0.589 248 P HA 0.020 nan 4.420 nan 0.000 0.269 248 P C -1.033 175.594 177.300 -1.121 0.000 1.209 248 P CA 0.190 62.683 63.100 -1.012 0.000 0.776 248 P CB 0.451 31.430 31.700 -1.202 0.000 0.876 249 H N 1.531 120.108 119.070 -0.822 0.000 3.029 249 H HA 0.559 5.112 4.556 -0.004 0.000 0.358 249 H C -1.926 173.326 175.328 -0.127 0.000 1.129 249 H CA -0.877 54.891 56.048 -0.467 0.000 1.230 249 H CB 0.813 30.509 29.762 -0.111 0.000 1.827 249 H HN 0.182 nan 8.280 nan 0.000 0.530 250 L N 6.433 127.368 121.223 -0.480 0.000 2.276 250 L HA 0.449 4.786 4.340 -0.004 0.000 0.286 250 L C -1.011 175.628 176.870 -0.385 0.000 1.024 250 L CA -0.310 54.440 54.840 -0.150 0.000 0.826 250 L CB 0.275 42.331 42.059 -0.005 0.000 1.211 250 L HN 0.646 nan 8.230 nan 0.000 0.422 251 I N 6.380 126.939 120.570 -0.017 0.000 2.517 251 I HA 0.261 4.428 4.170 -0.004 0.000 0.285 251 I C 1.411 177.600 176.117 0.119 0.000 1.106 251 I CA 0.711 62.085 61.300 0.122 0.000 1.402 251 I CB 0.221 38.373 38.000 0.254 0.000 1.399 251 I HN 0.930 nan 8.210 nan 0.000 0.535 252 G N 4.201 113.031 108.800 0.051 0.000 2.176 252 G HA2 -0.167 3.791 3.960 -0.004 0.000 0.253 252 G HA3 -0.167 3.791 3.960 -0.004 0.000 0.253 252 G C 0.297 175.296 174.900 0.166 0.000 0.979 252 G CA -0.122 45.011 45.100 0.055 0.000 0.641 252 G HN 1.003 nan 8.290 nan 0.000 0.530 253 G N -1.573 107.196 108.800 -0.051 0.000 3.222 253 G HA2 0.781 4.739 3.960 -0.004 0.000 0.263 253 G HA3 0.781 4.739 3.960 -0.004 0.000 0.263 253 G C -0.965 173.467 174.900 -0.781 0.000 1.312 253 G CA -0.319 44.536 45.100 -0.408 0.000 0.934 253 G HN 0.556 nan 8.290 nan 0.000 0.577 254 H N -2.509 116.121 119.070 -0.733 0.000 2.966 254 H HA 0.558 5.112 4.556 -0.004 0.000 0.330 254 H C 0.080 175.278 175.328 -0.216 0.000 1.292 254 H CA -0.086 55.817 56.048 -0.240 0.000 1.127 254 H CB 1.807 31.534 29.762 -0.059 0.000 1.863 254 H HN 0.779 nan 8.280 nan 0.000 0.543 255 G N 0.343 109.166 108.800 0.038 0.000 2.475 255 G HA2 0.109 4.066 3.960 -0.004 0.000 0.322 255 G HA3 0.109 4.066 3.960 -0.004 0.000 0.322 255 G C -0.154 174.592 174.900 -0.256 0.000 1.044 255 G CA -0.334 44.531 45.100 -0.391 0.000 1.047 255 G HN 0.566 nan 8.290 nan 0.000 0.436 256 D N 2.053 122.364 120.400 -0.147 0.000 2.104 256 D HA -0.059 4.578 4.640 -0.004 0.000 0.194 256 D C -0.004 175.827 176.300 -0.782 0.000 0.994 256 D CA 1.257 55.032 54.000 -0.375 0.000 0.830 256 D CB 0.206 40.858 40.800 -0.246 0.000 0.959 256 D HN 0.578 nan 8.370 nan 0.000 0.452 257 W N -0.386 120.765 121.300 -0.248 0.000 2.830 257 W HA 0.496 5.154 4.660 -0.004 0.000 0.335 257 W C -1.221 174.987 176.519 -0.520 0.000 1.043 257 W CA -0.738 56.361 57.345 -0.410 0.000 1.239 257 W CB 1.673 30.887 29.460 -0.409 0.000 1.378 257 W HN -0.457 nan 8.180 nan 0.000 0.456 258 V N 2.880 122.555 119.914 -0.398 0.000 2.577 258 V HA 0.390 4.507 4.120 -0.004 0.000 0.303 258 V C -0.834 175.061 176.094 -0.332 0.000 1.042 258 V CA -0.967 61.094 62.300 -0.399 0.000 0.872 258 V CB 1.765 33.226 31.823 -0.604 0.000 0.998 258 V HN 0.542 nan 8.190 nan 0.000 0.423 259 W N 4.217 125.513 121.300 -0.007 0.000 2.296 259 W HA 0.307 4.965 4.660 -0.004 0.000 0.333 259 W C 1.194 177.707 176.519 -0.010 0.000 0.931 259 W CA -0.380 56.979 57.345 0.024 0.000 1.538 259 W CB 0.988 30.492 29.460 0.072 0.000 1.417 259 W HN 0.962 nan 8.180 nan 0.000 0.380 260 E N -0.127 120.171 120.200 0.163 0.000 2.208 260 E HA -0.165 4.183 4.350 -0.004 0.000 0.193 260 E C 1.619 178.304 176.600 0.141 0.000 0.988 260 E CA 1.719 58.236 56.400 0.194 0.000 0.828 260 E CB -0.181 29.675 29.700 0.260 0.000 0.763 260 E HN 0.190 nan 8.360 nan 0.000 0.478 261 T N -2.988 111.633 114.554 0.111 0.000 3.113 261 T HA 0.282 4.630 4.350 -0.004 0.000 0.256 261 T C 1.531 176.194 174.700 -0.061 0.000 1.131 261 T CA 0.225 62.348 62.100 0.039 0.000 1.074 261 T CB 0.237 69.135 68.868 0.049 0.000 0.944 261 T HN 0.459 nan 8.240 nan 0.000 0.516 262 G N 1.643 110.417 108.800 -0.044 0.000 2.147 262 G HA2 -0.196 3.761 3.960 -0.004 0.000 0.244 262 G HA3 -0.196 3.761 3.960 -0.004 0.000 0.244 262 G C -0.224 174.295 174.900 -0.634 0.000 1.005 262 G CA -0.177 44.759 45.100 -0.273 0.000 0.713 262 G HN 0.549 nan 8.290 nan 0.000 0.515 263 K N -0.002 120.157 120.400 -0.402 0.000 2.507 263 K HA 0.511 4.828 4.320 -0.004 0.000 0.253 263 K C 0.443 176.885 176.600 -0.264 0.000 0.969 263 K CA -1.179 54.830 56.287 -0.464 0.000 0.908 263 K CB 0.728 33.087 32.500 -0.235 0.000 1.127 263 K HN -0.010 nan 8.250 nan 0.000 0.437 264 F N 0.828 120.583 119.950 -0.326 0.000 2.451 264 F HA -0.058 4.466 4.527 -0.004 0.000 0.299 264 F C 1.979 177.739 175.800 -0.066 0.000 1.101 264 F CA 0.478 58.191 58.000 -0.479 0.000 1.436 264 F CB -0.632 38.028 39.000 -0.567 0.000 1.074 264 F HN 0.613 nan 8.300 nan 0.000 0.553 265 A N -0.700 122.210 122.820 0.150 0.000 2.168 265 A HA -0.040 4.278 4.320 -0.004 0.000 0.215 265 A C 1.087 178.778 177.584 0.178 0.000 1.152 265 A CA 0.340 52.466 52.037 0.148 0.000 0.716 265 A CB -0.633 18.428 19.000 0.102 0.000 0.794 265 A HN 0.172 nan 8.150 nan 0.000 0.465 266 N N 1.175 120.018 118.700 0.238 0.000 2.509 266 N HA 0.311 5.048 4.740 -0.004 0.000 0.287 266 N C -2.959 172.745 175.510 0.323 0.000 1.121 266 N CA -1.405 51.788 53.050 0.238 0.000 0.977 266 N CB 0.670 39.285 38.487 0.213 0.000 1.167 266 N HN 0.118 nan 8.380 nan 0.000 0.476 267 P HA 0.159 nan 4.420 nan 0.000 0.271 267 P C -2.500 174.759 177.300 -0.068 0.000 1.216 267 P CA -0.821 62.331 63.100 0.086 0.000 0.776 267 P CB -0.076 31.649 31.700 0.042 0.000 0.881 268 P HA 0.193 nan 4.420 nan 0.000 0.276 268 P C -0.367 176.825 177.300 -0.179 0.000 1.244 268 P CA -0.195 62.492 63.100 -0.690 0.000 0.801 268 P CB 0.949 31.853 31.700 -1.327 0.000 1.006 269 Q N 0.729 120.422 119.800 -0.178 0.000 2.227 269 Q HA 0.331 4.668 4.340 -0.004 0.000 0.245 269 Q C 0.419 176.313 176.000 -0.176 0.000 0.926 269 Q CA -0.560 55.186 55.803 -0.096 0.000 0.895 269 Q CB 1.431 30.119 28.738 -0.083 0.000 1.230 269 Q HN 0.470 nan 8.270 nan 0.000 0.450 270 R N 0.340 120.677 120.500 -0.272 0.000 2.787 270 R HA 0.394 4.731 4.340 -0.004 0.000 0.271 270 R C -0.723 175.355 176.300 -0.370 0.000 0.993 270 R CA -0.659 55.099 56.100 -0.570 0.000 0.993 270 R CB 0.972 30.684 30.300 -0.981 0.000 1.155 270 R HN 0.518 nan 8.270 nan 0.000 0.486 271 D N 0.055 120.216 120.400 -0.398 0.000 3.041 271 D HA -0.146 4.492 4.640 -0.004 0.000 0.220 271 D C -0.319 175.950 176.300 -0.051 0.000 1.157 271 D CA 0.883 54.732 54.000 -0.253 0.000 0.876 271 D CB -1.024 39.625 40.800 -0.253 0.000 1.107 271 D HN 0.470 nan 8.370 nan 0.000 0.422 272 L N 1.019 122.231 121.223 -0.018 0.000 2.456 272 L HA 0.025 4.363 4.340 -0.004 0.000 0.272 272 L C 2.239 179.304 176.870 0.325 0.000 1.189 272 L CA 0.347 55.275 54.840 0.146 0.000 0.846 272 L CB 0.480 42.636 42.059 0.162 0.000 1.111 272 L HN 0.137 nan 8.230 nan 0.000 0.475 273 E N 0.775 121.159 120.200 0.306 0.000 2.060 273 E HA 0.012 4.360 4.350 -0.004 0.000 0.189 273 E C -0.165 176.672 176.600 0.396 0.000 0.974 273 E CA 0.524 57.107 56.400 0.304 0.000 0.808 273 E CB 0.264 30.084 29.700 0.200 0.000 0.768 273 E HN 0.594 nan 8.360 nan 0.000 0.453 274 T N 0.837 115.579 114.554 0.314 0.000 2.952 274 T HA 0.417 4.764 4.350 -0.004 0.000 0.305 274 T C -1.452 173.425 174.700 0.296 0.000 1.064 274 T CA -0.894 61.291 62.100 0.141 0.000 1.008 274 T CB 1.037 69.879 68.868 -0.042 0.000 1.078 274 T HN 0.379 nan 8.240 nan 0.000 0.459 275 W N 1.730 123.084 121.300 0.090 0.000 3.075 275 W HA 0.885 5.542 4.660 -0.004 0.000 0.334 275 W C -1.393 175.227 176.519 0.169 0.000 1.288 275 W CA -1.396 56.011 57.345 0.104 0.000 1.095 275 W CB 0.646 30.157 29.460 0.084 0.000 1.564 275 W HN 0.476 nan 8.180 nan 0.000 0.629 276 F N 2.520 122.588 119.950 0.197 0.000 2.536 276 F HA 0.497 5.022 4.527 -0.004 0.000 0.322 276 F C -1.035 174.810 175.800 0.076 0.000 1.144 276 F CA -1.927 56.106 58.000 0.055 0.000 0.924 276 F CB 0.877 39.906 39.000 0.049 0.000 1.181 276 F HN 0.122 nan 8.300 nan 0.000 0.438 277 I N 6.258 126.570 120.570 -0.431 0.000 2.307 277 I HA 0.339 4.507 4.170 -0.004 0.000 0.289 277 I C 0.219 175.941 176.117 -0.660 0.000 1.021 277 I CA -0.597 60.481 61.300 -0.369 0.000 1.224 277 I CB 1.129 38.993 38.000 -0.227 0.000 1.376 277 I HN 0.530 nan 8.210 nan 0.000 0.470 278 R N 3.434 123.655 120.500 -0.466 0.000 2.537 278 R HA 0.253 4.590 4.340 -0.004 0.000 0.280 278 R C 0.868 177.043 176.300 -0.208 0.000 1.058 278 R CA -0.097 55.796 56.100 -0.346 0.000 1.057 278 R CB 0.333 30.581 30.300 -0.086 0.000 0.973 278 R HN 0.822 nan 8.270 nan 0.000 0.438 279 G N 0.918 109.620 108.800 -0.165 0.000 2.225 279 G HA2 0.293 4.250 3.960 -0.004 0.000 0.245 279 G HA3 0.293 4.250 3.960 -0.004 0.000 0.245 279 G C 0.842 175.723 174.900 -0.032 0.000 1.249 279 G CA 0.276 45.323 45.100 -0.088 0.000 0.919 279 G HN 0.833 nan 8.290 nan 0.000 0.486 280 G N 0.388 109.175 108.800 -0.022 0.000 2.140 280 G HA2 0.133 4.090 3.960 -0.004 0.000 0.211 280 G HA3 0.133 4.090 3.960 -0.004 0.000 0.211 280 G C 0.328 175.316 174.900 0.147 0.000 1.013 280 G CA 0.688 45.844 45.100 0.093 0.000 0.705 280 G HN 2.201 nan 8.290 nan 0.000 0.508 281 S N -1.646 114.064 115.700 0.017 0.000 2.625 281 S HA 0.963 5.431 4.470 -0.004 0.000 0.271 281 S C -0.453 174.113 174.600 -0.056 0.000 1.161 281 S CA 0.212 58.418 58.200 0.011 0.000 0.820 281 S CB 2.087 65.283 63.200 -0.006 0.000 1.137 281 S HN 2.001 nan 8.310 nan 0.000 0.470 282 A N 0.258 123.035 122.820 -0.073 0.000 2.355 282 A HA 0.933 5.250 4.320 -0.004 0.000 0.317 282 A C 0.214 177.755 177.584 -0.071 0.000 1.094 282 A CA -0.355 51.640 52.037 -0.070 0.000 0.764 282 A CB 1.095 20.039 19.000 -0.093 0.000 1.230 282 A HN 1.585 nan 8.150 nan 0.000 0.448 283 G N -0.320 108.497 108.800 0.028 0.000 2.735 283 G HA2 0.830 4.787 3.960 -0.004 0.000 0.301 283 G HA3 0.830 4.787 3.960 -0.004 0.000 0.301 283 G C -0.628 174.360 174.900 0.147 0.000 1.279 283 G CA -0.190 44.959 45.100 0.081 0.000 1.019 283 G HN 1.792 nan 8.290 nan 0.000 0.497 284 A N -1.113 121.833 122.820 0.209 0.000 2.427 284 A HA 0.870 5.188 4.320 -0.004 0.000 0.298 284 A C -0.435 177.302 177.584 0.255 0.000 1.036 284 A CA 0.012 52.205 52.037 0.259 0.000 0.701 284 A CB 1.497 20.693 19.000 0.327 0.000 1.250 284 A HN 2.040 nan 8.150 nan 0.000 0.412 285 A N 2.186 125.079 122.820 0.121 0.000 2.386 285 A HA 0.786 5.103 4.320 -0.004 0.000 0.311 285 A C -0.945 176.658 177.584 0.031 0.000 1.068 285 A CA -0.443 51.535 52.037 -0.098 0.000 0.743 285 A CB 0.886 19.589 19.000 -0.494 0.000 1.258 285 A HN 0.856 nan 8.150 nan 0.000 0.429 286 L N 1.886 123.142 121.223 0.056 0.000 2.309 286 L HA 0.565 4.903 4.340 -0.004 0.000 0.282 286 L C -0.963 175.941 176.870 0.058 0.000 1.036 286 L CA -0.630 54.268 54.840 0.097 0.000 0.806 286 L CB 1.411 43.595 42.059 0.209 0.000 1.220 286 L HN 0.768 nan 8.230 nan 0.000 0.429 287 Y N 1.167 121.376 120.300 -0.153 0.000 2.433 287 Y HA 0.406 4.953 4.550 -0.004 0.000 0.337 287 Y C -0.616 175.086 175.900 -0.330 0.000 1.026 287 Y CA -0.845 57.084 58.100 -0.285 0.000 1.037 287 Y CB 2.191 40.391 38.460 -0.433 0.000 1.245 287 Y HN 0.458 nan 8.280 nan 0.000 0.443 288 T N 7.283 121.293 114.554 -0.906 0.000 2.743 288 T HA 0.369 4.717 4.350 -0.004 0.000 0.292 288 T C -0.670 173.389 174.700 -1.067 0.000 0.972 288 T CA -0.264 61.414 62.100 -0.703 0.000 0.967 288 T CB -0.320 68.330 68.868 -0.363 0.000 0.926 288 T HN 0.334 nan 8.240 nan 0.000 0.459 289 F N 2.711 122.354 119.950 -0.510 0.000 2.529 289 F HA 0.223 4.747 4.527 -0.004 0.000 0.365 289 F C 1.711 177.408 175.800 -0.172 0.000 1.102 289 F CA 0.134 57.952 58.000 -0.304 0.000 1.271 289 F CB 0.753 39.686 39.000 -0.111 0.000 1.120 289 F HN 0.489 nan 8.300 nan 0.000 0.579 290 K N 1.013 121.486 120.400 0.121 0.000 2.502 290 K HA 0.157 4.475 4.320 -0.004 0.000 0.211 290 K C -0.161 176.481 176.600 0.069 0.000 1.259 290 K CA 0.013 56.331 56.287 0.052 0.000 0.983 290 K CB 0.850 33.342 32.500 -0.014 0.000 1.054 290 K HN 0.500 nan 8.250 nan 0.000 0.572 291 Q N 1.250 121.184 119.800 0.224 0.000 2.375 291 Q HA 0.375 4.712 4.340 -0.004 0.000 0.271 291 Q C -2.690 173.533 176.000 0.371 0.000 1.074 291 Q CA -2.041 53.853 55.803 0.152 0.000 0.808 291 Q CB 2.507 31.253 28.738 0.012 0.000 1.327 291 Q HN -0.019 nan 8.270 nan 0.000 0.441 292 P HA 0.549 nan 4.420 nan 0.000 0.278 292 P C -0.030 177.481 177.300 0.352 0.000 1.266 292 P CA 0.204 63.491 63.100 0.311 0.000 0.807 292 P CB 1.115 32.964 31.700 0.248 0.000 1.094 293 G N -1.493 107.457 108.800 0.251 0.000 2.353 293 G HA2 0.035 3.992 3.960 -0.004 0.000 0.615 293 G HA3 0.035 3.992 3.960 -0.004 0.000 0.615 293 G C -1.552 173.444 174.900 0.161 0.000 1.280 293 G CA -0.643 44.548 45.100 0.152 0.000 1.000 293 G HN 0.416 nan 8.290 nan 0.000 0.516 294 V N 1.099 121.043 119.914 0.050 0.000 2.383 294 V HA 0.579 4.697 4.120 -0.004 0.000 0.275 294 V C -0.315 175.807 176.094 0.047 0.000 1.036 294 V CA -0.462 61.879 62.300 0.069 0.000 0.889 294 V CB 0.622 32.410 31.823 -0.057 0.000 0.985 294 V HN 0.582 nan 8.190 nan 0.000 0.459 295 Y N 2.344 122.700 120.300 0.094 0.000 2.453 295 Y HA 0.724 5.272 4.550 -0.004 0.000 0.326 295 Y C 0.544 176.566 175.900 0.204 0.000 1.186 295 Y CA -0.687 57.515 58.100 0.170 0.000 1.200 295 Y CB 1.541 40.158 38.460 0.260 0.000 1.247 295 Y HN 0.680 nan 8.280 nan 0.000 0.482 296 A N 1.748 124.792 122.820 0.373 0.000 2.324 296 A HA 0.567 4.884 4.320 -0.004 0.000 0.330 296 A C -2.058 175.754 177.584 0.379 0.000 1.165 296 A CA -0.549 51.718 52.037 0.384 0.000 0.813 296 A CB 0.346 19.522 19.000 0.292 0.000 1.197 296 A HN 0.659 nan 8.150 nan 0.000 0.484 297 Y N 3.582 124.018 120.300 0.227 0.000 2.328 297 Y HA 0.592 5.140 4.550 -0.004 0.000 0.333 297 Y C -1.040 175.024 175.900 0.273 0.000 0.958 297 Y CA -1.362 56.864 58.100 0.210 0.000 1.167 297 Y CB 1.177 39.763 38.460 0.211 0.000 1.151 297 Y HN 0.778 nan 8.280 nan 0.000 0.470 298 L N 2.986 124.076 121.223 -0.222 0.000 2.479 298 L HA 0.581 4.919 4.340 -0.004 0.000 0.255 298 L C -1.199 175.541 176.870 -0.216 0.000 1.026 298 L CA -1.318 53.410 54.840 -0.187 0.000 0.842 298 L CB 1.173 43.058 42.059 -0.290 0.000 1.444 298 L HN 0.556 nan 8.230 nan 0.000 0.409 299 N N 0.414 119.024 118.700 -0.151 0.000 2.442 299 N HA 0.061 4.799 4.740 -0.004 0.000 0.265 299 N C 0.120 175.551 175.510 -0.131 0.000 1.138 299 N CA 0.246 53.215 53.050 -0.135 0.000 0.956 299 N CB 0.211 38.650 38.487 -0.079 0.000 1.067 299 N HN 0.801 nan 8.380 nan 0.000 0.474 300 H N 3.128 122.102 119.070 -0.159 0.000 2.592 300 H HA 0.071 4.625 4.556 -0.004 0.000 0.291 300 H C -0.344 174.931 175.328 -0.088 0.000 1.052 300 H CA -0.032 55.933 56.048 -0.139 0.000 1.175 300 H CB -0.130 29.502 29.762 -0.218 0.000 1.378 300 H HN 0.526 nan 8.280 nan 0.000 0.576 301 N N 1.535 120.254 118.700 0.032 0.000 2.415 301 N HA -0.022 4.716 4.740 -0.004 0.000 0.250 301 N C 1.094 176.585 175.510 -0.032 0.000 1.127 301 N CA -0.119 52.943 53.050 0.020 0.000 0.945 301 N CB 0.392 38.888 38.487 0.014 0.000 1.196 301 N HN 0.360 nan 8.380 nan 0.000 0.499 302 L N 3.870 125.080 121.223 -0.021 0.000 2.275 302 L HA -0.081 4.257 4.340 -0.004 0.000 0.215 302 L C 1.942 178.870 176.870 0.098 0.000 1.119 302 L CA 0.686 55.541 54.840 0.026 0.000 0.790 302 L CB -0.108 41.970 42.059 0.031 0.000 0.919 302 L HN 0.571 nan 8.230 nan 0.000 0.443 303 I N -0.186 120.403 120.570 0.032 0.000 2.202 303 I HA -0.253 3.915 4.170 -0.004 0.000 0.242 303 I C 2.402 178.509 176.117 -0.017 0.000 1.091 303 I CA 1.349 62.660 61.300 0.019 0.000 1.368 303 I CB -0.363 37.637 38.000 0.000 0.000 1.058 303 I HN 0.249 nan 8.210 nan 0.000 0.410 304 E N 1.173 121.346 120.200 -0.045 0.000 2.085 304 E HA -0.237 4.111 4.350 -0.004 0.000 0.194 304 E C 2.309 178.811 176.600 -0.163 0.000 0.994 304 E CA 1.396 57.743 56.400 -0.088 0.000 0.801 304 E CB -0.211 29.446 29.700 -0.071 0.000 0.743 304 E HN 0.550 nan 8.360 nan 0.000 0.453 305 A N 0.791 123.486 122.820 -0.207 0.000 1.832 305 A HA -0.126 4.192 4.320 -0.004 0.000 0.214 305 A C 1.874 179.210 177.584 -0.414 0.000 1.200 305 A CA 1.208 52.996 52.037 -0.415 0.000 0.610 305 A CB -0.705 17.959 19.000 -0.560 0.000 0.842 305 A HN 0.163 nan 8.150 nan 0.000 0.444 306 F N -0.371 119.487 119.950 -0.154 0.000 2.270 306 F HA 0.056 4.581 4.527 -0.004 0.000 0.295 306 F C 2.552 178.291 175.800 -0.102 0.000 1.087 306 F CA 1.146 59.074 58.000 -0.120 0.000 1.365 306 F CB 0.048 38.988 39.000 -0.099 0.000 1.056 306 F HN 0.147 nan 8.300 nan 0.000 0.506 307 E N 0.052 120.297 120.200 0.074 0.000 2.086 307 E HA 0.057 4.405 4.350 -0.004 0.000 0.190 307 E C 2.218 178.787 176.600 -0.053 0.000 0.975 307 E CA 0.899 57.304 56.400 0.009 0.000 0.813 307 E CB -0.158 29.540 29.700 -0.003 0.000 0.768 307 E HN 0.362 nan 8.360 nan 0.000 0.457 308 L N -1.336 119.835 121.223 -0.087 0.000 2.556 308 L HA 0.277 4.615 4.340 -0.004 0.000 0.226 308 L C 1.381 178.178 176.870 -0.121 0.000 1.089 308 L CA 0.613 55.380 54.840 -0.122 0.000 0.864 308 L CB 0.427 42.414 42.059 -0.119 0.000 1.067 308 L HN 0.250 nan 8.230 nan 0.000 0.477 309 G N -0.024 108.670 108.800 -0.177 0.000 2.227 309 G HA2 -0.163 3.794 3.960 -0.004 0.000 0.168 309 G HA3 -0.163 3.794 3.960 -0.004 0.000 0.168 309 G C 0.447 175.093 174.900 -0.425 0.000 1.006 309 G CA -0.151 44.815 45.100 -0.224 0.000 0.684 309 G HN 0.276 nan 8.290 nan 0.000 0.489 310 A N 0.283 122.795 122.820 -0.513 0.000 3.077 310 A HA 0.859 5.177 4.320 -0.004 0.000 0.255 310 A C 0.704 177.510 177.584 -1.296 0.000 1.728 310 A CA 1.240 52.727 52.037 -0.915 0.000 1.383 310 A CB -0.771 17.955 19.000 -0.458 0.000 1.097 310 A HN 2.062 nan 8.150 nan 0.000 0.634 311 A N -0.053 121.992 122.820 -1.291 0.000 2.547 311 A HA 0.810 5.128 4.320 -0.004 0.000 0.297 311 A C -0.034 177.274 177.584 -0.461 0.000 1.056 311 A CA 0.070 51.616 52.037 -0.819 0.000 0.688 311 A CB 1.010 19.583 19.000 -0.712 0.000 1.282 311 A HN 1.384 nan 8.150 nan 0.000 0.400 312 G N -0.254 108.538 108.800 -0.013 0.000 3.015 312 G HA2 0.700 4.657 3.960 -0.004 0.000 0.281 312 G HA3 0.700 4.657 3.960 -0.004 0.000 0.281 312 G C -1.238 173.699 174.900 0.062 0.000 1.386 312 G CA -0.553 44.578 45.100 0.050 0.000 0.959 312 G HN 0.844 nan 8.290 nan 0.000 0.522 313 H N -1.356 117.800 119.070 0.144 0.000 2.690 313 H HA 0.570 5.123 4.556 -0.004 0.000 0.368 313 H C -0.709 174.680 175.328 0.103 0.000 1.150 313 H CA -0.721 55.406 56.048 0.131 0.000 1.174 313 H CB 2.705 32.519 29.762 0.087 0.000 1.684 313 H HN 0.201 nan 8.280 nan 0.000 0.538 314 I N 2.346 123.083 120.570 0.278 0.000 2.439 314 I HA 0.211 4.378 4.170 -0.004 0.000 0.285 314 I C -0.603 175.585 176.117 0.118 0.000 1.021 314 I CA -0.653 60.722 61.300 0.127 0.000 1.091 314 I CB 1.860 39.919 38.000 0.099 0.000 1.242 314 I HN 0.334 nan 8.210 nan 0.000 0.439 315 K N 6.152 126.576 120.400 0.040 0.000 2.253 315 K HA 0.598 4.915 4.320 -0.004 0.000 0.277 315 K C -1.300 175.277 176.600 -0.038 0.000 1.053 315 K CA -0.390 55.919 56.287 0.037 0.000 0.892 315 K CB 1.227 33.746 32.500 0.033 0.000 1.102 315 K HN 0.434 nan 8.250 nan 0.000 0.469 316 V N 3.082 122.987 119.914 -0.016 0.000 2.448 316 V HA 0.206 4.323 4.120 -0.004 0.000 0.295 316 V C -0.484 175.615 176.094 0.009 0.000 1.025 316 V CA -0.918 61.308 62.300 -0.123 0.000 0.859 316 V CB 1.655 33.284 31.823 -0.323 0.000 0.988 316 V HN 0.748 nan 8.190 nan 0.000 0.431 317 E N 2.080 122.278 120.200 -0.003 0.000 2.283 317 E HA 0.852 5.200 4.350 -0.004 0.000 0.271 317 E C 0.512 177.148 176.600 0.060 0.000 1.031 317 E CA 0.123 56.547 56.400 0.040 0.000 0.868 317 E CB 1.842 31.561 29.700 0.032 0.000 1.094 317 E HN 1.528 nan 8.360 nan 0.000 0.401 318 G N -0.061 108.788 108.800 0.082 0.000 2.302 318 G HA2 0.152 4.110 3.960 -0.004 0.000 0.276 318 G HA3 0.152 4.110 3.960 -0.004 0.000 0.276 318 G C -1.093 173.877 174.900 0.117 0.000 1.316 318 G CA -0.665 44.488 45.100 0.087 0.000 0.988 318 G HN 0.512 nan 8.290 nan 0.000 0.479 319 K N 0.018 120.485 120.400 0.111 0.000 2.185 319 K HA 0.476 4.793 4.320 -0.004 0.000 0.269 319 K C -0.090 176.612 176.600 0.171 0.000 0.987 319 K CA -0.623 55.747 56.287 0.138 0.000 0.865 319 K CB 1.638 34.197 32.500 0.098 0.000 1.090 319 K HN 0.626 nan 8.250 nan 0.000 0.450 320 W N 3.549 124.882 121.300 0.055 0.000 2.193 320 W HA 0.099 4.756 4.660 -0.004 0.000 0.338 320 W C -0.070 176.483 176.519 0.056 0.000 1.310 320 W CA 0.331 57.712 57.345 0.059 0.000 1.243 320 W CB 0.474 29.961 29.460 0.046 0.000 1.165 320 W HN 0.572 nan 8.180 nan 0.000 0.566 321 N N 4.388 122.666 118.700 -0.704 0.000 2.564 321 N HA 0.036 4.774 4.740 -0.004 0.000 0.248 321 N C 0.144 175.373 175.510 -0.468 0.000 0.986 321 N CA -0.163 52.635 53.050 -0.421 0.000 0.921 321 N CB 0.693 38.986 38.487 -0.324 0.000 1.136 321 N HN 0.304 nan 8.380 nan 0.000 0.509 322 D N 1.387 121.764 120.400 -0.039 0.000 2.312 322 D HA -0.073 4.564 4.640 -0.004 0.000 0.211 322 D C 0.598 176.938 176.300 0.067 0.000 0.964 322 D CA 0.785 54.883 54.000 0.164 0.000 0.877 322 D CB 0.468 41.401 40.800 0.222 0.000 0.924 322 D HN 0.586 nan 8.370 nan 0.000 0.515 323 D N -0.043 120.354 120.400 -0.006 0.000 2.149 323 D HA -0.081 4.557 4.640 -0.004 0.000 0.201 323 D C 2.292 178.579 176.300 -0.021 0.000 0.972 323 D CA 0.377 54.373 54.000 -0.006 0.000 0.835 323 D CB -0.128 40.662 40.800 -0.017 0.000 0.966 323 D HN 0.287 nan 8.370 nan 0.000 0.476 324 L N -0.858 120.316 121.223 -0.082 0.000 2.072 324 L HA 0.079 4.416 4.340 -0.004 0.000 0.205 324 L C 1.275 178.131 176.870 -0.023 0.000 1.079 324 L CA 0.619 55.413 54.840 -0.077 0.000 0.752 324 L CB 0.055 42.025 42.059 -0.148 0.000 0.906 324 L HN 0.015 nan 8.230 nan 0.000 0.436 325 M N -0.574 119.021 119.600 -0.008 0.000 2.365 325 M HA 0.333 4.811 4.480 -0.004 0.000 0.287 325 M C -1.722 174.807 176.300 0.381 0.000 1.154 325 M CA -0.534 54.876 55.300 0.184 0.000 0.941 325 M CB 2.276 35.039 32.600 0.272 0.000 1.704 325 M HN -0.217 nan 8.290 nan 0.000 0.479 326 K N 3.031 123.602 120.400 0.286 0.000 2.513 326 K HA 0.291 4.608 4.320 -0.004 0.000 0.251 326 K C -1.520 175.168 176.600 0.146 0.000 0.939 326 K CA -0.509 55.931 56.287 0.256 0.000 0.793 326 K CB 2.404 35.016 32.500 0.185 0.000 1.241 326 K HN 0.828 nan 8.250 nan 0.000 0.431 327 Q N 5.968 125.821 119.800 0.089 0.000 2.348 327 Q HA 0.076 4.414 4.340 -0.004 0.000 0.251 327 Q C 0.713 176.731 176.000 0.031 0.000 1.113 327 Q CA -0.302 55.521 55.803 0.034 0.000 0.902 327 Q CB 0.492 29.215 28.738 -0.024 0.000 1.333 327 Q HN 0.623 nan 8.270 nan 0.000 0.457 328 I N 2.429 123.021 120.570 0.036 0.000 2.233 328 I HA -0.090 4.078 4.170 -0.004 0.000 0.243 328 I C 0.459 176.586 176.117 0.016 0.000 1.093 328 I CA 1.388 62.706 61.300 0.030 0.000 1.380 328 I CB -0.413 37.606 38.000 0.032 0.000 1.067 328 I HN 0.485 nan 8.210 nan 0.000 0.413 329 K N 1.330 121.736 120.400 0.011 0.000 2.545 329 K HA 0.544 4.861 4.320 -0.004 0.000 0.252 329 K C -0.572 176.026 176.600 -0.003 0.000 0.948 329 K CA -0.418 55.871 56.287 0.003 0.000 0.827 329 K CB 2.316 34.819 32.500 0.005 0.000 1.128 329 K HN 0.005 nan 8.250 nan 0.000 0.429 330 A N 4.099 126.912 122.820 -0.011 0.000 2.448 330 A HA 0.310 4.627 4.320 -0.004 0.000 0.239 330 A C -1.926 175.650 177.584 -0.015 0.000 1.080 330 A CA -0.674 51.352 52.037 -0.019 0.000 0.779 330 A CB -0.687 18.298 19.000 -0.026 0.000 1.026 330 A HN 0.393 nan 8.150 nan 0.000 0.499 331 P HA 0.357 nan 4.420 nan 0.000 0.261 331 P C -0.429 176.863 177.300 -0.013 0.000 1.183 331 P CA 0.966 64.058 63.100 -0.015 0.000 0.761 331 P CB 0.543 32.232 31.700 -0.018 0.000 0.785 332 A N 4.336 127.150 122.820 -0.010 0.000 2.606 332 A HA 0.681 4.998 4.320 -0.004 0.000 0.293 332 A C -2.698 174.882 177.584 -0.008 0.000 1.082 332 A CA -1.340 50.692 52.037 -0.009 0.000 0.685 332 A CB -0.222 18.773 19.000 -0.008 0.000 1.284 332 A HN 0.336 nan 8.150 nan 0.000 0.408 333 P HA 0.227 nan 4.420 nan 0.000 0.264 333 P C -0.538 176.759 177.300 -0.005 0.000 1.179 333 P CA 0.271 63.367 63.100 -0.006 0.000 0.763 333 P CB 0.064 31.760 31.700 -0.006 0.000 0.806 334 I N 4.453 125.020 120.570 -0.005 0.000 2.662 334 I HA 0.010 4.178 4.170 -0.004 0.000 0.285 334 I C -0.994 175.121 176.117 -0.003 0.000 1.161 334 I CA -1.278 60.020 61.300 -0.004 0.000 1.415 334 I CB -0.543 37.455 38.000 -0.004 0.000 1.385 334 I HN 0.407 nan 8.210 nan 0.000 0.552 335 P HA 0.000 nan 4.420 nan 0.000 0.216 335 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 335 P CB 0.000 31.700 31.700 -0.001 0.000 0.726