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 3a35_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFKGIVQGAG IIKKISKNDD TQRHGITFPK DILESVEKGT VMLVNGCSLT DATA SEQUENCE VVRISGDVVY FDIDQAINTT TFRELEVGNK VNLEVRPEFG SLLGKGALTG DATA SEQUENCE NIKGVATVDN ITEEEDRLKV YIKIPKDLIE NILSEDHIGI NGVSHSIEEI DATA SEQUENCE SDDIIFINYP KNLSITTNLG TLEKGSDVNV ETLN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.028 176.300 -0.454 0.000 1.140 1 M CA 0.000 55.129 55.300 -0.285 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 F N 0.361 120.313 119.950 0.003 0.000 2.603 2 F HA 0.577 5.102 4.527 -0.004 0.000 0.317 2 F C 0.853 176.657 175.800 0.006 0.000 1.066 2 F CA -0.664 57.339 58.000 0.006 0.000 0.941 2 F CB 2.091 41.097 39.000 0.010 0.000 1.291 2 F HN 0.583 nan 8.300 nan 0.000 0.472 3 K N 0.670 121.192 120.400 0.203 0.000 2.365 3 K HA 0.204 4.522 4.320 -0.003 0.000 0.197 3 K C 1.066 177.735 176.600 0.115 0.000 1.042 3 K CA 0.639 56.995 56.287 0.114 0.000 0.987 3 K CB 0.023 32.575 32.500 0.087 0.000 0.779 3 K HN 0.956 nan 8.250 nan 0.000 0.484 4 G N 2.192 111.070 108.800 0.131 0.000 2.221 4 G HA2 -0.255 3.702 3.960 -0.003 0.000 0.265 4 G HA3 -0.255 3.702 3.960 -0.003 0.000 0.265 4 G C -0.088 174.860 174.900 0.080 0.000 1.041 4 G CA 0.033 45.189 45.100 0.092 0.000 0.807 4 G HN 0.269 nan 8.290 nan 0.000 0.502 5 I N 0.578 121.190 120.570 0.070 0.000 2.411 5 I HA 0.278 4.446 4.170 -0.003 0.000 0.284 5 I C 0.590 176.724 176.117 0.028 0.000 1.012 5 I CA -1.143 60.188 61.300 0.052 0.000 1.119 5 I CB 1.879 39.913 38.000 0.057 0.000 1.261 5 I HN -0.112 nan 8.210 nan 0.000 0.448 6 V N 6.983 126.896 119.914 -0.002 0.000 2.529 6 V HA -0.007 4.111 4.120 -0.003 0.000 0.292 6 V C 1.018 177.095 176.094 -0.028 0.000 1.028 6 V CA 0.407 62.688 62.300 -0.033 0.000 1.074 6 V CB 0.945 32.730 31.823 -0.064 0.000 0.958 6 V HN 0.806 nan 8.190 nan 0.000 0.481 7 Q N 2.925 122.705 119.800 -0.034 0.000 2.396 7 Q HA 0.370 4.708 4.340 -0.003 0.000 0.209 7 Q C 0.880 176.849 176.000 -0.052 0.000 0.906 7 Q CA 0.618 56.406 55.803 -0.026 0.000 0.927 7 Q CB 0.977 29.710 28.738 -0.009 0.000 1.069 7 Q HN 0.993 nan 8.270 nan 0.000 0.523 8 G N -0.288 108.458 108.800 -0.090 0.000 2.342 8 G HA2 0.572 4.530 3.960 -0.003 0.000 0.297 8 G HA3 0.572 4.530 3.960 -0.003 0.000 0.297 8 G C -2.030 172.784 174.900 -0.144 0.000 1.313 8 G CA -0.316 44.721 45.100 -0.105 0.000 0.830 8 G HN 0.054 nan 8.290 nan 0.000 0.506 9 A N -0.948 121.792 122.820 -0.134 0.000 2.355 9 A HA 0.921 5.239 4.320 -0.003 0.000 0.317 9 A C 0.340 177.837 177.584 -0.146 0.000 1.094 9 A CA 0.159 52.119 52.037 -0.127 0.000 0.764 9 A CB 1.496 20.448 19.000 -0.080 0.000 1.230 9 A HN 1.958 nan 8.150 nan 0.000 0.448 10 G N 0.738 109.449 108.800 -0.149 0.000 2.434 10 G HA2 0.579 4.537 3.960 -0.003 0.000 0.330 10 G HA3 0.579 4.537 3.960 -0.003 0.000 0.330 10 G C -0.641 174.270 174.900 0.019 0.000 1.155 10 G CA -0.461 44.601 45.100 -0.063 0.000 0.917 10 G HN 0.524 nan 8.290 nan 0.000 0.493 11 I N 1.560 122.168 120.570 0.064 0.000 2.406 11 I HA 0.276 4.443 4.170 -0.003 0.000 0.290 11 I C 0.251 176.408 176.117 0.068 0.000 0.999 11 I CA -0.727 60.602 61.300 0.048 0.000 1.124 11 I CB 1.642 39.660 38.000 0.030 0.000 1.289 11 I HN 0.331 nan 8.210 nan 0.000 0.441 12 I N 6.173 126.780 120.570 0.062 0.000 2.587 12 I HA -0.042 4.126 4.170 -0.003 0.000 0.284 12 I C 1.415 177.537 176.117 0.009 0.000 1.134 12 I CA 0.384 61.717 61.300 0.054 0.000 1.410 12 I CB 0.568 38.593 38.000 0.043 0.000 1.392 12 I HN 0.666 nan 8.210 nan 0.000 0.545 13 K N 6.076 126.470 120.400 -0.011 0.000 2.313 13 K HA 0.214 4.532 4.320 -0.003 0.000 0.197 13 K C -0.001 176.583 176.600 -0.026 0.000 1.061 13 K CA 0.580 56.853 56.287 -0.022 0.000 0.980 13 K CB 0.566 33.042 32.500 -0.040 0.000 0.888 13 K HN 0.498 nan 8.250 nan 0.000 0.502 14 K N 0.675 121.051 120.400 -0.040 0.000 2.542 14 K HA 0.404 4.722 4.320 -0.003 0.000 0.259 14 K C -1.399 175.169 176.600 -0.053 0.000 0.932 14 K CA -0.567 55.713 56.287 -0.011 0.000 0.820 14 K CB 2.488 35.031 32.500 0.071 0.000 1.345 14 K HN -0.049 nan 8.250 nan 0.000 0.432 15 I N 1.335 121.863 120.570 -0.071 0.000 2.499 15 I HA 0.230 4.398 4.170 -0.003 0.000 0.288 15 I C -0.671 175.444 176.117 -0.004 0.000 1.048 15 I CA -0.721 60.500 61.300 -0.131 0.000 1.062 15 I CB 2.310 40.144 38.000 -0.276 0.000 1.238 15 I HN 0.413 nan 8.210 nan 0.000 0.426 16 S N 5.690 121.427 115.700 0.062 0.000 2.422 16 S HA 0.365 4.833 4.470 -0.003 0.000 0.308 16 S C -0.347 174.299 174.600 0.077 0.000 1.097 16 S CA -0.845 57.395 58.200 0.067 0.000 1.099 16 S CB 0.818 64.065 63.200 0.079 0.000 0.976 16 S HN 0.371 nan 8.310 nan 0.000 0.471 17 K N 3.385 123.817 120.400 0.055 0.000 2.284 17 K HA 0.250 4.568 4.320 -0.003 0.000 0.287 17 K C -0.227 176.403 176.600 0.050 0.000 1.081 17 K CA -0.353 55.970 56.287 0.060 0.000 0.910 17 K CB 0.377 32.904 32.500 0.045 0.000 1.088 17 K HN 0.491 nan 8.250 nan 0.000 0.478 18 N N 3.314 122.046 118.700 0.054 0.000 2.401 18 N HA -0.040 4.698 4.740 -0.003 0.000 0.264 18 N C 0.051 175.583 175.510 0.036 0.000 1.238 18 N CA 0.007 53.081 53.050 0.039 0.000 0.889 18 N CB 0.470 38.978 38.487 0.036 0.000 1.196 18 N HN 0.693 nan 8.380 nan 0.000 0.511 19 D N 2.026 122.450 120.400 0.039 0.000 4.428 19 D HA -0.252 4.386 4.640 -0.003 0.000 0.207 19 D C 0.276 176.597 176.300 0.035 0.000 0.964 19 D CA 2.413 56.434 54.000 0.034 0.000 2.109 19 D CB -1.188 39.628 40.800 0.026 0.000 1.140 19 D HN 0.451 nan 8.370 nan 0.000 0.408 20 D N 0.500 120.917 120.400 0.029 0.000 2.358 20 D HA 0.265 4.903 4.640 -0.003 0.000 0.224 20 D C 0.516 176.832 176.300 0.026 0.000 1.123 20 D CA 0.654 54.670 54.000 0.027 0.000 0.833 20 D CB 0.240 41.052 40.800 0.020 0.000 0.946 20 D HN 0.349 nan 8.370 nan 0.000 0.505 21 T N -1.153 113.421 114.554 0.033 0.000 2.843 21 T HA 0.473 4.821 4.350 -0.003 0.000 0.302 21 T C -1.919 172.814 174.700 0.055 0.000 1.232 21 T CA -0.551 61.566 62.100 0.029 0.000 1.009 21 T CB 1.898 70.777 68.868 0.019 0.000 1.254 21 T HN -0.002 nan 8.240 nan 0.000 0.504 22 Q N 1.141 120.979 119.800 0.063 0.000 2.379 22 Q HA 0.502 4.839 4.340 -0.003 0.000 0.278 22 Q C -1.244 174.852 176.000 0.160 0.000 1.068 22 Q CA -0.953 54.935 55.803 0.141 0.000 0.816 22 Q CB 2.938 31.830 28.738 0.257 0.000 1.387 22 Q HN 0.581 nan 8.270 nan 0.000 0.413 23 R N 1.682 122.315 120.500 0.222 0.000 2.343 23 R HA 0.360 4.698 4.340 -0.003 0.000 0.320 23 R C -1.220 175.317 176.300 0.396 0.000 0.956 23 R CA -0.224 56.026 56.100 0.249 0.000 0.836 23 R CB 0.825 31.225 30.300 0.166 0.000 1.151 23 R HN 0.682 nan 8.270 nan 0.000 0.450 24 H N 2.284 121.444 119.070 0.151 0.000 2.476 24 H HA 0.296 4.849 4.556 -0.005 0.000 0.328 24 H C -0.147 175.244 175.328 0.106 0.000 1.073 24 H CA -1.040 55.094 56.048 0.142 0.000 1.229 24 H CB 2.093 31.941 29.762 0.145 0.000 1.432 24 H HN 0.808 nan 8.280 nan 0.000 0.477 25 G N 3.872 112.673 108.800 0.002 0.000 2.335 25 G HA2 0.490 4.448 3.960 -0.003 0.000 0.314 25 G HA3 0.490 4.448 3.960 -0.003 0.000 0.314 25 G C -0.435 174.340 174.900 -0.208 0.000 1.129 25 G CA -0.446 44.339 45.100 -0.525 0.000 0.912 25 G HN 0.543 nan 8.290 nan 0.000 0.443 26 I N 1.854 122.348 120.570 -0.126 0.000 2.418 26 I HA 0.208 4.376 4.170 -0.003 0.000 0.287 26 I C 0.159 176.359 176.117 0.138 0.000 1.008 26 I CA -0.648 60.734 61.300 0.137 0.000 1.104 26 I CB 2.282 40.542 38.000 0.432 0.000 1.264 26 I HN 0.267 nan 8.210 nan 0.000 0.438 27 T N 6.087 120.719 114.554 0.131 0.000 2.834 27 T HA 0.283 4.631 4.350 -0.003 0.000 0.298 27 T C -0.374 174.530 174.700 0.340 0.000 0.966 27 T CA 0.264 62.457 62.100 0.156 0.000 1.141 27 T CB -0.038 68.879 68.868 0.082 0.000 0.905 27 T HN 0.081 nan 8.240 nan 0.000 0.535 28 F N 4.827 124.783 119.950 0.011 0.000 2.458 28 F HA 0.457 4.983 4.527 -0.002 0.000 0.330 28 F C -1.754 174.058 175.800 0.021 0.000 1.082 28 F CA -3.026 54.991 58.000 0.028 0.000 0.995 28 F CB 0.895 39.921 39.000 0.042 0.000 1.170 28 F HN 0.335 nan 8.300 nan 0.000 0.478 29 P HA 0.101 nan 4.420 nan 0.000 0.272 29 P C 0.339 177.705 177.300 0.111 0.000 1.230 29 P CA -0.295 62.851 63.100 0.077 0.000 0.788 29 P CB 1.038 32.743 31.700 0.009 0.000 0.949 30 K N 1.752 122.200 120.400 0.080 0.000 2.097 30 K HA -0.179 4.139 4.320 -0.003 0.000 0.206 30 K C 1.515 178.165 176.600 0.083 0.000 1.049 30 K CA 2.005 58.341 56.287 0.081 0.000 0.933 30 K CB -0.691 31.842 32.500 0.055 0.000 0.717 30 K HN 0.529 nan 8.250 nan 0.000 0.442 31 D N 0.205 120.644 120.400 0.066 0.000 2.144 31 D HA -0.195 4.443 4.640 -0.003 0.000 0.199 31 D C 1.868 178.219 176.300 0.085 0.000 0.984 31 D CA 1.407 55.444 54.000 0.063 0.000 0.834 31 D CB -0.339 40.487 40.800 0.043 0.000 0.955 31 D HN 0.398 nan 8.370 nan 0.000 0.465 32 I N -0.101 120.527 120.570 0.097 0.000 2.333 32 I HA -0.130 4.038 4.170 -0.003 0.000 0.246 32 I C 2.548 178.831 176.117 0.276 0.000 1.106 32 I CA 0.220 61.605 61.300 0.142 0.000 1.411 32 I CB -0.237 37.778 38.000 0.025 0.000 1.082 32 I HN -0.025 nan 8.210 nan 0.000 0.420 33 L N 1.966 123.386 121.223 0.328 0.000 2.051 33 L HA -0.271 4.067 4.340 -0.003 0.000 0.214 33 L C 2.539 179.491 176.870 0.137 0.000 1.076 33 L CA 2.244 57.247 54.840 0.272 0.000 0.758 33 L CB -0.780 41.388 42.059 0.182 0.000 0.890 33 L HN 0.447 nan 8.230 nan 0.000 0.433 34 E N -2.065 118.203 120.200 0.113 0.000 2.409 34 E HA -0.161 4.187 4.350 -0.003 0.000 0.198 34 E C 1.806 178.449 176.600 0.072 0.000 1.024 34 E CA 1.032 57.476 56.400 0.073 0.000 0.861 34 E CB -0.209 29.529 29.700 0.063 0.000 0.788 34 E HN 0.464 nan 8.360 nan 0.000 0.521 35 S N 0.200 115.959 115.700 0.098 0.000 2.540 35 S HA 0.131 4.599 4.470 -0.003 0.000 0.222 35 S C 0.404 175.060 174.600 0.093 0.000 1.008 35 S CA 0.005 58.259 58.200 0.090 0.000 0.939 35 S CB 0.459 63.719 63.200 0.101 0.000 0.865 35 S HN 0.324 nan 8.310 nan 0.000 0.499 36 V N 0.517 120.492 119.914 0.102 0.000 3.019 36 V HA 0.875 4.993 4.120 -0.003 0.000 0.317 36 V C -0.866 175.240 176.094 0.021 0.000 1.094 36 V CA -0.861 61.491 62.300 0.086 0.000 1.000 36 V CB 1.794 33.707 31.823 0.150 0.000 1.060 36 V HN 0.447 nan 8.190 nan 0.000 0.443 37 E N 0.587 120.789 120.200 0.003 0.000 2.458 37 E HA 0.466 4.814 4.350 -0.003 0.000 0.278 37 E C -1.355 175.216 176.600 -0.049 0.000 1.004 37 E CA -1.279 55.106 56.400 -0.026 0.000 0.823 37 E CB 1.881 31.575 29.700 -0.009 0.000 1.396 37 E HN 0.600 nan 8.360 nan 0.000 0.463 38 K N -0.029 120.335 120.400 -0.060 0.000 2.511 38 K HA 0.156 4.474 4.320 -0.003 0.000 0.280 38 K C 0.779 177.357 176.600 -0.038 0.000 1.008 38 K CA 1.662 57.909 56.287 -0.066 0.000 1.050 38 K CB 0.155 32.619 32.500 -0.059 0.000 0.889 38 K HN 0.867 nan 8.250 nan 0.000 0.484 39 G N 2.325 111.106 108.800 -0.033 0.000 2.199 39 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.254 39 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.254 39 G C 0.315 175.234 174.900 0.030 0.000 0.982 39 G CA 0.207 45.306 45.100 -0.002 0.000 0.632 39 G HN 0.597 nan 8.290 nan 0.000 0.529 40 T N 1.086 115.664 114.554 0.039 0.000 2.908 40 T HA 0.391 4.738 4.350 -0.003 0.000 0.301 40 T C 0.435 175.226 174.700 0.150 0.000 1.019 40 T CA 0.464 62.618 62.100 0.091 0.000 1.152 40 T CB 1.882 70.816 68.868 0.110 0.000 0.966 40 T HN 0.498 nan 8.240 nan 0.000 0.540 41 V N 6.485 126.501 119.914 0.170 0.000 2.347 41 V HA 0.589 4.707 4.120 -0.003 0.000 0.280 41 V C 0.163 176.439 176.094 0.303 0.000 1.021 41 V CA -0.528 61.900 62.300 0.213 0.000 0.847 41 V CB 0.707 32.636 31.823 0.177 0.000 0.990 41 V HN 0.909 nan 8.190 nan 0.000 0.444 42 M N 4.686 124.442 119.600 0.261 0.000 2.664 42 M HA 0.716 5.194 4.480 -0.003 0.000 0.279 42 M C -1.811 174.407 176.300 -0.138 0.000 1.275 42 M CA -0.931 54.484 55.300 0.192 0.000 0.829 42 M CB 2.379 35.132 32.600 0.254 0.000 1.727 42 M HN 0.193 nan 8.290 nan 0.000 0.459 43 L N 2.099 123.077 121.223 -0.408 0.000 2.276 43 L HA 0.627 4.965 4.340 -0.003 0.000 0.286 43 L C -0.979 175.744 176.870 -0.246 0.000 1.061 43 L CA -0.997 53.581 54.840 -0.437 0.000 0.807 43 L CB 1.474 43.165 42.059 -0.613 0.000 1.177 43 L HN 0.488 nan 8.230 nan 0.000 0.429 44 V N 3.560 123.350 119.914 -0.206 0.000 2.407 44 V HA 0.254 4.372 4.120 -0.003 0.000 0.291 44 V C 0.063 176.138 176.094 -0.031 0.000 1.018 44 V CA -0.699 61.520 62.300 -0.136 0.000 0.842 44 V CB 1.256 32.935 31.823 -0.241 0.000 0.996 44 V HN 0.864 nan 8.190 nan 0.000 0.426 45 N N 4.194 122.830 118.700 -0.107 0.000 2.716 45 N HA -0.225 4.513 4.740 -0.003 0.000 0.250 45 N C 1.267 176.695 175.510 -0.136 0.000 1.033 45 N CA 1.602 54.559 53.050 -0.155 0.000 0.727 45 N CB -0.991 37.328 38.487 -0.280 0.000 0.950 45 N HN 1.503 nan 8.380 nan 0.000 0.541 46 G N -1.766 106.953 108.800 -0.135 0.000 2.184 46 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.264 46 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.264 46 G C 0.395 175.220 174.900 -0.125 0.000 0.975 46 G CA 0.563 45.583 45.100 -0.134 0.000 0.642 46 G HN 0.842 nan 8.290 nan 0.000 0.536 47 C N 1.681 120.933 119.300 -0.080 0.000 2.319 47 C HA 0.754 5.212 4.460 -0.003 0.000 0.335 47 C C 1.116 176.039 174.990 -0.112 0.000 1.274 47 C CA 0.000 59.002 59.018 -0.028 0.000 1.806 47 C CB 0.678 28.515 27.740 0.162 0.000 2.329 47 C HN 0.525 nan 8.230 nan 0.000 0.524 48 S N 5.424 121.063 115.700 -0.101 0.000 2.516 48 S HA 0.485 4.953 4.470 -0.003 0.000 0.282 48 S C -0.422 174.145 174.600 -0.054 0.000 1.286 48 S CA 0.055 58.206 58.200 -0.083 0.000 1.066 48 S CB -0.039 63.172 63.200 0.018 0.000 0.884 48 S HN 0.628 nan 8.310 nan 0.000 0.491 49 L N 2.440 123.634 121.223 -0.049 0.000 2.393 49 L HA 0.520 4.858 4.340 -0.003 0.000 0.260 49 L C -0.262 176.742 176.870 0.223 0.000 1.002 49 L CA -0.853 53.990 54.840 0.005 0.000 0.818 49 L CB 2.480 44.395 42.059 -0.240 0.000 1.369 49 L HN 0.392 nan 8.230 nan 0.000 0.412 50 T N 1.003 115.720 114.554 0.270 0.000 2.794 50 T HA 0.391 4.739 4.350 -0.003 0.000 0.280 50 T C -0.096 174.702 174.700 0.164 0.000 0.987 50 T CA -0.439 61.791 62.100 0.217 0.000 0.993 50 T CB 1.792 70.720 68.868 0.099 0.000 0.939 50 T HN 0.186 nan 8.240 nan 0.000 0.449 51 V N 4.365 124.284 119.914 0.007 0.000 2.585 51 V HA 0.041 4.159 4.120 -0.003 0.000 0.296 51 V C 1.225 177.185 176.094 -0.223 0.000 1.035 51 V CA 0.215 62.288 62.300 -0.378 0.000 1.084 51 V CB 1.060 32.690 31.823 -0.322 0.000 0.953 51 V HN 0.832 nan 8.190 nan 0.000 0.483 52 V N 4.838 124.598 119.914 -0.256 0.000 3.125 52 V HA 0.230 4.348 4.120 -0.003 0.000 0.249 52 V C 0.752 176.763 176.094 -0.138 0.000 1.113 52 V CA 0.885 63.103 62.300 -0.137 0.000 1.106 52 V CB 0.061 31.826 31.823 -0.097 0.000 0.768 52 V HN 0.922 nan 8.190 nan 0.000 0.468 53 R N -0.307 120.106 120.500 -0.145 0.000 2.634 53 R HA 0.507 4.845 4.340 -0.003 0.000 0.263 53 R C -2.343 173.933 176.300 -0.039 0.000 1.060 53 R CA -0.593 55.442 56.100 -0.108 0.000 0.898 53 R CB 1.743 31.921 30.300 -0.204 0.000 1.253 53 R HN 0.173 nan 8.270 nan 0.000 0.461 54 I N 1.839 122.384 120.570 -0.041 0.000 2.466 54 I HA 0.308 4.476 4.170 -0.003 0.000 0.289 54 I C -0.716 175.409 176.117 0.013 0.000 1.026 54 I CA -0.743 60.537 61.300 -0.032 0.000 1.078 54 I CB 2.247 40.183 38.000 -0.107 0.000 1.249 54 I HN 0.520 nan 8.210 nan 0.000 0.429 55 S N 4.442 120.184 115.700 0.071 0.000 2.756 55 S HA 0.725 5.192 4.470 -0.003 0.000 0.303 55 S C 0.278 174.898 174.600 0.034 0.000 1.135 55 S CA 0.353 58.591 58.200 0.063 0.000 1.066 55 S CB 0.866 64.145 63.200 0.131 0.000 1.008 55 S HN 1.142 nan 8.310 nan 0.000 0.482 56 G N 5.125 113.931 108.800 0.010 0.000 2.591 56 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.298 56 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.298 56 G C 0.151 175.047 174.900 -0.007 0.000 1.195 56 G CA 0.770 45.874 45.100 0.007 0.000 0.989 56 G HN 0.968 nan 8.290 nan 0.000 0.551 57 D N 0.287 120.686 120.400 -0.002 0.000 2.368 57 D HA 0.335 4.973 4.640 -0.003 0.000 0.218 57 D C 0.703 176.975 176.300 -0.046 0.000 1.112 57 D CA 0.290 54.291 54.000 0.002 0.000 0.834 57 D CB 0.142 40.967 40.800 0.042 0.000 0.953 57 D HN 0.551 nan 8.370 nan 0.000 0.505 58 V N 1.008 120.863 119.914 -0.098 0.000 2.370 58 V HA 0.330 4.448 4.120 -0.003 0.000 0.279 58 V C 0.069 175.948 176.094 -0.359 0.000 1.029 58 V CA -0.888 61.274 62.300 -0.230 0.000 0.870 58 V CB 1.786 33.461 31.823 -0.247 0.000 0.984 58 V HN -0.048 nan 8.190 nan 0.000 0.451 59 V N 5.805 125.397 119.914 -0.537 0.000 2.417 59 V HA 0.476 4.594 4.120 -0.003 0.000 0.291 59 V C -0.842 174.892 176.094 -0.599 0.000 1.024 59 V CA -0.723 61.193 62.300 -0.641 0.000 0.861 59 V CB 1.458 32.542 31.823 -1.232 0.000 0.985 59 V HN 0.727 nan 8.190 nan 0.000 0.436 60 Y N 4.176 124.181 120.300 -0.492 0.000 2.387 60 Y HA 0.724 5.274 4.550 -0.000 0.000 0.336 60 Y C -0.355 175.171 175.900 -0.623 0.000 1.067 60 Y CA -0.507 57.387 58.100 -0.343 0.000 1.114 60 Y CB 1.723 40.066 38.460 -0.195 0.000 1.208 60 Y HN 0.510 nan 8.280 nan 0.000 0.458 61 F N 1.102 121.111 119.950 0.099 0.000 2.565 61 F HA 0.345 4.870 4.527 -0.004 0.000 0.313 61 F C -0.631 175.152 175.800 -0.029 0.000 1.091 61 F CA -1.259 56.735 58.000 -0.010 0.000 0.915 61 F CB 1.547 40.480 39.000 -0.113 0.000 1.208 61 F HN 0.352 nan 8.300 nan 0.000 0.453 62 D N 2.834 123.297 120.400 0.105 0.000 2.232 62 D HA 0.436 5.074 4.640 -0.003 0.000 0.242 62 D C -0.536 175.722 176.300 -0.070 0.000 1.093 62 D CA -0.011 54.004 54.000 0.024 0.000 0.845 62 D CB 1.895 42.704 40.800 0.016 0.000 1.124 62 D HN 0.232 nan 8.370 nan 0.000 0.467 63 I N 2.806 123.287 120.570 -0.148 0.000 2.330 63 I HA 0.157 4.325 4.170 -0.003 0.000 0.289 63 I C 0.608 176.669 176.117 -0.093 0.000 1.001 63 I CA -0.102 61.057 61.300 -0.235 0.000 1.193 63 I CB 1.269 39.003 38.000 -0.443 0.000 1.345 63 I HN 0.280 nan 8.210 nan 0.000 0.461 64 D N 2.497 122.859 120.400 -0.063 0.000 3.001 64 D HA -0.075 4.563 4.640 -0.003 0.000 0.183 64 D C 1.385 177.678 176.300 -0.012 0.000 1.502 64 D CA -0.169 53.819 54.000 -0.021 0.000 1.490 64 D CB -0.495 40.298 40.800 -0.012 0.000 1.274 64 D HN 0.384 nan 8.370 nan 0.000 0.269 65 Q N 0.494 120.287 119.800 -0.013 0.000 2.181 65 Q HA -0.074 4.264 4.340 -0.003 0.000 0.205 65 Q C 1.544 177.546 176.000 0.004 0.000 0.980 65 Q CA 1.887 57.689 55.803 -0.002 0.000 0.862 65 Q CB -0.209 28.529 28.738 -0.000 0.000 0.905 65 Q HN 0.395 nan 8.270 nan 0.000 0.429 66 A N 0.045 122.861 122.820 -0.007 0.000 2.251 66 A HA 0.077 4.395 4.320 -0.003 0.000 0.209 66 A C 1.663 179.280 177.584 0.054 0.000 1.187 66 A CA -0.148 51.903 52.037 0.022 0.000 0.823 66 A CB -0.307 18.701 19.000 0.012 0.000 0.846 66 A HN 0.556 nan 8.150 nan 0.000 0.486 67 I N -0.469 120.121 120.570 0.033 0.000 2.493 67 I HA -0.210 3.958 4.170 -0.003 0.000 0.254 67 I C 1.395 177.550 176.117 0.062 0.000 1.160 67 I CA 1.340 62.674 61.300 0.056 0.000 1.445 67 I CB -0.034 37.987 38.000 0.036 0.000 1.086 67 I HN 0.411 nan 8.210 nan 0.000 0.433 68 N N -0.868 117.859 118.700 0.046 0.000 2.353 68 N HA 0.005 4.743 4.740 -0.003 0.000 0.185 68 N C 0.528 176.059 175.510 0.035 0.000 1.098 68 N CA 0.952 54.024 53.050 0.037 0.000 0.872 68 N CB 0.432 38.936 38.487 0.028 0.000 0.970 68 N HN 0.330 nan 8.380 nan 0.000 0.467 69 T N -2.962 111.617 114.554 0.042 0.000 3.275 69 T HA 0.182 4.530 4.350 -0.003 0.000 0.298 69 T C 0.226 174.945 174.700 0.031 0.000 0.988 69 T CA -0.466 61.653 62.100 0.031 0.000 0.936 69 T CB -0.067 68.818 68.868 0.029 0.000 1.159 69 T HN 0.056 nan 8.240 nan 0.000 0.519 70 T N -1.992 112.589 114.554 0.046 0.000 2.812 70 T HA 0.493 4.841 4.350 -0.003 0.000 0.294 70 T C 1.117 175.798 174.700 -0.031 0.000 1.159 70 T CA 0.055 62.163 62.100 0.013 0.000 1.008 70 T CB 1.422 70.374 68.868 0.140 0.000 1.289 70 T HN 0.029 nan 8.240 nan 0.000 0.514 71 T N -1.450 112.994 114.554 -0.184 0.000 3.088 71 T HA 0.126 4.474 4.350 -0.003 0.000 0.259 71 T C 1.316 175.939 174.700 -0.127 0.000 1.122 71 T CA 0.190 62.187 62.100 -0.173 0.000 1.095 71 T CB -0.837 67.896 68.868 -0.226 0.000 0.930 71 T HN 0.444 nan 8.240 nan 0.000 0.508 72 F N 3.091 123.030 119.950 -0.019 0.000 2.120 72 F HA -0.059 4.467 4.527 -0.002 0.000 0.300 72 F C 2.661 178.523 175.800 0.103 0.000 1.095 72 F CA 1.554 59.554 58.000 -0.001 0.000 1.249 72 F CB -0.470 38.422 39.000 -0.181 0.000 0.995 72 F HN 0.249 nan 8.300 nan 0.000 0.480 73 R N 0.484 121.131 120.500 0.245 0.000 2.328 73 R HA -0.107 4.231 4.340 -0.003 0.000 0.207 73 R C 1.040 177.425 176.300 0.142 0.000 1.056 73 R CA 1.480 57.698 56.100 0.196 0.000 1.016 73 R CB -0.455 29.922 30.300 0.129 0.000 0.872 73 R HN 0.236 nan 8.270 nan 0.000 0.471 74 E N 0.400 120.665 120.200 0.107 0.000 2.538 74 E HA 0.272 4.619 4.350 -0.003 0.000 0.207 74 E C -0.232 176.405 176.600 0.062 0.000 1.002 74 E CA -0.232 56.208 56.400 0.066 0.000 0.952 74 E CB 0.435 30.154 29.700 0.032 0.000 1.031 74 E HN 0.238 nan 8.360 nan 0.000 0.476 75 L N 1.040 122.326 121.223 0.106 0.000 2.475 75 L HA 0.252 4.590 4.340 -0.003 0.000 0.253 75 L C 0.598 177.497 176.870 0.048 0.000 1.198 75 L CA -0.040 54.849 54.840 0.082 0.000 0.814 75 L CB 0.484 42.631 42.059 0.147 0.000 1.134 75 L HN 0.029 nan 8.230 nan 0.000 0.478 76 E N 0.073 120.282 120.200 0.015 0.000 2.336 76 E HA 0.333 4.681 4.350 -0.003 0.000 0.267 76 E C -1.007 175.579 176.600 -0.024 0.000 0.906 76 E CA -0.877 55.516 56.400 -0.012 0.000 0.781 76 E CB 2.312 32.009 29.700 -0.005 0.000 1.261 76 E HN 0.125 nan 8.360 nan 0.000 0.436 77 V N 1.246 121.138 119.914 -0.036 0.000 2.720 77 V HA 0.174 4.292 4.120 -0.003 0.000 0.307 77 V C 1.524 177.611 176.094 -0.012 0.000 1.071 77 V CA 2.053 64.335 62.300 -0.030 0.000 1.199 77 V CB 0.244 32.050 31.823 -0.027 0.000 0.900 77 V HN 1.047 nan 8.190 nan 0.000 0.494 78 G N 3.868 112.665 108.800 -0.005 0.000 2.241 78 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.244 78 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.244 78 G C 0.267 175.168 174.900 0.002 0.000 0.998 78 G CA 0.088 45.188 45.100 0.000 0.000 0.621 78 G HN 0.648 nan 8.290 nan 0.000 0.519 79 N N 0.827 119.529 118.700 0.003 0.000 2.453 79 N HA 0.406 5.144 4.740 -0.003 0.000 0.253 79 N C 0.208 175.721 175.510 0.005 0.000 1.252 79 N CA 0.341 53.391 53.050 0.000 0.000 0.917 79 N CB 0.868 39.357 38.487 0.004 0.000 1.117 79 N HN 0.642 nan 8.380 nan 0.000 0.442 80 K N 0.722 121.114 120.400 -0.013 0.000 2.185 80 K HA 0.460 4.778 4.320 -0.003 0.000 0.269 80 K C -0.878 175.700 176.600 -0.038 0.000 0.987 80 K CA -0.715 55.558 56.287 -0.023 0.000 0.865 80 K CB 0.694 33.172 32.500 -0.037 0.000 1.090 80 K HN 0.375 nan 8.250 nan 0.000 0.450 81 V N 1.062 120.955 119.914 -0.035 0.000 2.715 81 V HA 0.522 4.640 4.120 -0.003 0.000 0.310 81 V C -0.694 175.342 176.094 -0.096 0.000 1.054 81 V CA -1.162 61.105 62.300 -0.056 0.000 0.928 81 V CB 1.644 33.469 31.823 0.003 0.000 1.007 81 V HN 0.723 nan 8.190 nan 0.000 0.437 82 N N 3.233 121.863 118.700 -0.116 0.000 2.530 82 N HA 0.591 5.329 4.740 -0.003 0.000 0.273 82 N C -0.753 174.665 175.510 -0.154 0.000 1.173 82 N CA -0.109 52.862 53.050 -0.131 0.000 0.967 82 N CB 1.322 39.735 38.487 -0.124 0.000 1.109 82 N HN 0.736 nan 8.380 nan 0.000 0.453 83 L N 0.773 121.888 121.223 -0.180 0.000 2.365 83 L HA 0.511 4.849 4.340 -0.003 0.000 0.273 83 L C 0.130 176.923 176.870 -0.128 0.000 1.000 83 L CA -0.550 54.164 54.840 -0.209 0.000 0.819 83 L CB 1.922 43.744 42.059 -0.395 0.000 1.284 83 L HN 0.451 nan 8.230 nan 0.000 0.418 84 E N 2.269 122.416 120.200 -0.087 0.000 2.287 84 E HA 0.424 4.772 4.350 -0.003 0.000 0.274 84 E C -1.757 174.913 176.600 0.116 0.000 0.896 84 E CA -0.536 55.866 56.400 0.005 0.000 0.788 84 E CB 2.546 32.248 29.700 0.004 0.000 1.244 84 E HN 0.301 nan 8.360 nan 0.000 0.408 85 V N 4.319 124.336 119.914 0.172 0.000 2.644 85 V HA 0.338 4.455 4.120 -0.003 0.000 0.295 85 V C 0.546 176.808 176.094 0.280 0.000 1.053 85 V CA -0.608 61.841 62.300 0.249 0.000 0.987 85 V CB 1.166 33.088 31.823 0.164 0.000 1.006 85 V HN 0.721 nan 8.190 nan 0.000 0.472 86 R N 3.938 124.593 120.500 0.258 0.000 2.698 86 R HA 0.179 4.517 4.340 -0.003 0.000 0.266 86 R C -2.548 173.711 176.300 -0.069 0.000 1.026 86 R CA -1.042 55.004 56.100 -0.091 0.000 1.102 86 R CB -0.633 29.437 30.300 -0.383 0.000 0.978 86 R HN 0.376 nan 8.270 nan 0.000 0.436 87 P HA -0.056 nan 4.420 nan 0.000 0.264 87 P C 0.107 177.332 177.300 -0.125 0.000 1.183 87 P CA 0.082 63.142 63.100 -0.066 0.000 0.763 87 P CB 0.646 32.308 31.700 -0.063 0.000 0.807 88 E N 1.175 121.303 120.200 -0.119 0.000 2.072 88 E HA -0.071 4.277 4.350 -0.003 0.000 0.190 88 E C 0.437 176.596 176.600 -0.735 0.000 0.982 88 E CA 1.564 57.753 56.400 -0.352 0.000 0.803 88 E CB -0.069 29.541 29.700 -0.151 0.000 0.755 88 E HN 0.491 nan 8.360 nan 0.000 0.453 89 F N -0.578 119.364 119.950 -0.014 0.000 2.777 89 F HA 0.369 4.894 4.527 -0.003 0.000 0.361 89 F C 0.584 176.373 175.800 -0.019 0.000 1.254 89 F CA 0.216 58.208 58.000 -0.014 0.000 1.181 89 F CB 1.302 40.298 39.000 -0.007 0.000 1.082 89 F HN -0.002 nan 8.300 nan 0.000 0.510 90 G N 0.856 109.670 108.800 0.024 0.000 2.661 90 G HA2 0.284 4.242 3.960 -0.003 0.000 0.685 90 G HA3 0.284 4.242 3.960 -0.003 0.000 0.685 90 G C -0.716 174.190 174.900 0.010 0.000 1.298 90 G CA -0.581 44.522 45.100 0.005 0.000 0.855 90 G HN 0.893 nan 8.290 nan 0.000 0.560 91 S N -1.755 113.941 115.700 -0.007 0.000 2.567 91 S HA 0.662 5.130 4.470 -0.003 0.000 0.270 91 S C -1.058 173.536 174.600 -0.010 0.000 1.152 91 S CA -0.725 57.473 58.200 -0.002 0.000 0.835 91 S CB 1.611 64.807 63.200 -0.006 0.000 1.115 91 S HN 1.475 nan 8.310 nan 0.000 0.459 92 L N 2.155 123.373 121.223 -0.007 0.000 2.371 92 L HA 0.436 4.774 4.340 -0.003 0.000 0.262 92 L C -0.827 176.033 176.870 -0.017 0.000 1.054 92 L CA -0.637 54.194 54.840 -0.015 0.000 0.924 92 L CB 0.344 42.395 42.059 -0.012 0.000 1.295 92 L HN 0.572 nan 8.230 nan 0.000 0.441 93 L N 3.098 124.308 121.223 -0.021 0.000 2.678 93 L HA 0.252 4.590 4.340 -0.003 0.000 0.285 93 L C 0.998 177.841 176.870 -0.046 0.000 1.233 93 L CA 1.057 55.877 54.840 -0.034 0.000 0.920 93 L CB -0.196 41.846 42.059 -0.029 0.000 1.176 93 L HN 0.706 nan 8.230 nan 0.000 0.495 94 G N 3.503 112.262 108.800 -0.069 0.000 2.802 94 G HA2 0.350 4.308 3.960 -0.003 0.000 0.273 94 G HA3 0.350 4.308 3.960 -0.003 0.000 0.273 94 G C -0.574 174.254 174.900 -0.120 0.000 3.313 94 G CA -0.683 44.370 45.100 -0.079 0.000 0.606 94 G HN 0.454 nan 8.290 nan 0.000 0.377 95 K N 1.493 121.770 120.400 -0.205 0.000 3.009 95 K HA 0.272 4.590 4.320 -0.003 0.000 0.228 95 K C 0.869 177.285 176.600 -0.306 0.000 1.307 95 K CA 0.033 56.203 56.287 -0.195 0.000 0.882 95 K CB 0.314 32.751 32.500 -0.106 0.000 1.275 95 K HN 0.595 nan 8.250 nan 0.000 0.551 96 G N 0.729 109.262 108.800 -0.445 0.000 3.379 96 G HA2 0.259 4.217 3.960 -0.003 0.000 0.253 96 G HA3 0.259 4.217 3.960 -0.003 0.000 0.253 96 G C 0.491 175.363 174.900 -0.047 0.000 1.262 96 G CA 0.055 44.992 45.100 -0.272 0.000 0.959 96 G HN 0.496 nan 8.290 nan 0.000 0.524 97 A N 0.164 122.956 122.820 -0.047 0.000 2.561 97 A HA 0.475 4.793 4.320 -0.003 0.000 0.234 97 A C 0.182 177.801 177.584 0.058 0.000 1.055 97 A CA 0.309 52.357 52.037 0.019 0.000 0.756 97 A CB 0.292 19.297 19.000 0.008 0.000 0.986 97 A HN 0.383 nan 8.150 nan 0.000 0.505 98 L N 1.823 123.114 121.223 0.113 0.000 2.334 98 L HA 0.414 4.752 4.340 -0.003 0.000 0.276 98 L C 1.605 178.589 176.870 0.190 0.000 1.014 98 L CA -0.097 54.819 54.840 0.126 0.000 0.815 98 L CB 2.082 44.205 42.059 0.106 0.000 1.268 98 L HN 1.001 nan 8.230 nan 0.000 0.428 99 T N -2.896 111.743 114.554 0.142 0.000 3.067 99 T HA 0.132 4.480 4.350 -0.003 0.000 0.257 99 T C 1.255 176.065 174.700 0.184 0.000 1.105 99 T CA 0.565 62.769 62.100 0.172 0.000 1.104 99 T CB 0.350 69.277 68.868 0.097 0.000 0.925 99 T HN 0.983 nan 8.240 nan 0.000 0.498 100 G N 1.724 110.566 108.800 0.071 0.000 2.175 100 G HA2 -0.260 3.697 3.960 -0.003 0.000 0.244 100 G HA3 -0.260 3.697 3.960 -0.003 0.000 0.244 100 G C 0.006 174.907 174.900 0.002 0.000 0.982 100 G CA 0.058 45.138 45.100 -0.034 0.000 0.641 100 G HN 0.774 nan 8.290 nan 0.000 0.527 101 N N 1.134 119.852 118.700 0.029 0.000 2.521 101 N HA 0.360 5.098 4.740 -0.003 0.000 0.236 101 N C 0.278 175.800 175.510 0.020 0.000 1.067 101 N CA -0.699 52.367 53.050 0.027 0.000 0.939 101 N CB 0.031 38.538 38.487 0.034 0.000 1.201 101 N HN 0.083 nan 8.380 nan 0.000 0.511 102 I N 3.762 124.341 120.570 0.015 0.000 2.556 102 I HA 0.005 4.173 4.170 -0.003 0.000 0.284 102 I C 1.571 177.697 176.117 0.015 0.000 1.114 102 I CA -0.046 61.260 61.300 0.010 0.000 1.418 102 I CB 1.229 39.233 38.000 0.007 0.000 1.394 102 I HN 0.444 nan 8.210 nan 0.000 0.552 103 K N 4.163 124.570 120.400 0.012 0.000 2.167 103 K HA 0.179 4.497 4.320 -0.003 0.000 0.203 103 K C 0.886 177.493 176.600 0.012 0.000 1.052 103 K CA 0.420 56.715 56.287 0.014 0.000 0.956 103 K CB 0.017 32.526 32.500 0.015 0.000 0.735 103 K HN 0.892 nan 8.250 nan 0.000 0.451 104 G N -0.796 108.008 108.800 0.007 0.000 2.315 104 G HA2 0.230 4.188 3.960 -0.003 0.000 0.294 104 G HA3 0.230 4.188 3.960 -0.003 0.000 0.294 104 G C -1.627 173.271 174.900 -0.004 0.000 1.300 104 G CA -0.842 44.262 45.100 0.005 0.000 0.843 104 G HN -0.156 nan 8.290 nan 0.000 0.527 105 V N 0.481 120.391 119.914 -0.006 0.000 2.607 105 V HA 0.715 4.833 4.120 -0.003 0.000 0.289 105 V C 0.889 176.979 176.094 -0.006 0.000 1.053 105 V CA 0.592 62.883 62.300 -0.015 0.000 0.996 105 V CB 0.817 32.629 31.823 -0.017 0.000 0.995 105 V HN 1.566 nan 8.190 nan 0.000 0.476 106 A N 3.661 126.476 122.820 -0.008 0.000 2.437 106 A HA 0.955 5.273 4.320 -0.003 0.000 0.288 106 A C -0.373 177.213 177.584 0.003 0.000 1.201 106 A CA -0.627 51.412 52.037 0.003 0.000 0.795 106 A CB 2.057 21.064 19.000 0.012 0.000 1.359 106 A HN 0.667 nan 8.150 nan 0.000 0.435 107 T N 0.277 114.839 114.554 0.013 0.000 2.916 107 T HA 0.464 4.812 4.350 -0.003 0.000 0.298 107 T C -0.759 173.958 174.700 0.029 0.000 1.031 107 T CA -0.358 61.750 62.100 0.013 0.000 0.993 107 T CB 1.430 70.304 68.868 0.011 0.000 1.045 107 T HN 0.567 nan 8.240 nan 0.000 0.454 108 V N 3.194 123.126 119.914 0.030 0.000 2.485 108 V HA 0.041 4.159 4.120 -0.003 0.000 0.287 108 V C 1.283 177.410 176.094 0.055 0.000 1.022 108 V CA 0.449 62.780 62.300 0.053 0.000 1.067 108 V CB 0.728 32.577 31.823 0.044 0.000 0.967 108 V HN 1.021 nan 8.190 nan 0.000 0.479 109 D N 4.347 124.797 120.400 0.082 0.000 2.216 109 D HA 0.012 4.650 4.640 -0.003 0.000 0.208 109 D C 0.712 177.041 176.300 0.047 0.000 0.960 109 D CA 0.749 54.783 54.000 0.058 0.000 0.861 109 D CB 0.330 41.170 40.800 0.067 0.000 0.985 109 D HN 0.697 nan 8.370 nan 0.000 0.493 110 N N -0.814 117.950 118.700 0.106 0.000 2.815 110 N HA 0.202 4.940 4.740 -0.003 0.000 0.253 110 N C -1.934 173.706 175.510 0.217 0.000 1.202 110 N CA -0.652 52.451 53.050 0.088 0.000 0.925 110 N CB 1.116 39.559 38.487 -0.073 0.000 1.622 110 N HN -0.183 nan 8.380 nan 0.000 0.497 111 I N 1.771 122.430 120.570 0.148 0.000 2.647 111 I HA 0.392 4.560 4.170 -0.003 0.000 0.295 111 I C -0.112 176.084 176.117 0.131 0.000 1.078 111 I CA -0.435 60.964 61.300 0.164 0.000 1.048 111 I CB 1.438 39.491 38.000 0.088 0.000 1.239 111 I HN 0.663 nan 8.210 nan 0.000 0.421 112 T N 1.152 115.802 114.554 0.160 0.000 2.921 112 T HA 0.584 4.932 4.350 -0.003 0.000 0.297 112 T C -0.689 174.067 174.700 0.094 0.000 1.013 112 T CA -0.804 61.357 62.100 0.102 0.000 0.990 112 T CB 1.693 70.616 68.868 0.091 0.000 1.023 112 T HN 0.485 nan 8.240 nan 0.000 0.447 113 E N 2.673 122.910 120.200 0.060 0.000 2.046 113 E HA 0.453 4.800 4.350 -0.003 0.000 0.279 113 E C -0.489 176.138 176.600 0.045 0.000 0.989 113 E CA -0.568 55.863 56.400 0.051 0.000 0.798 113 E CB 0.856 30.576 29.700 0.033 0.000 1.086 113 E HN 0.748 nan 8.360 nan 0.000 0.399 114 E N 2.621 122.853 120.200 0.053 0.000 2.356 114 E HA 0.283 4.631 4.350 -0.003 0.000 0.275 114 E C -0.572 176.055 176.600 0.045 0.000 0.904 114 E CA -1.024 55.402 56.400 0.044 0.000 0.757 114 E CB 1.536 31.262 29.700 0.043 0.000 1.232 114 E HN 0.148 nan 8.360 nan 0.000 0.442 115 E N 1.827 122.047 120.200 0.035 0.000 2.513 115 E HA -0.240 4.108 4.350 -0.003 0.000 0.257 115 E C -0.659 175.961 176.600 0.034 0.000 1.098 115 E CA 1.226 57.646 56.400 0.033 0.000 0.752 115 E CB -1.435 28.288 29.700 0.039 0.000 1.324 115 E HN 0.892 nan 8.360 nan 0.000 0.403 116 D N -1.589 118.829 120.400 0.031 0.000 3.076 116 D HA -0.193 4.445 4.640 -0.003 0.000 0.218 116 D C 0.010 176.332 176.300 0.036 0.000 1.156 116 D CA 1.176 55.193 54.000 0.029 0.000 0.921 116 D CB -0.284 40.532 40.800 0.026 0.000 1.113 116 D HN 0.232 nan 8.370 nan 0.000 0.418 117 R N 0.313 120.841 120.500 0.045 0.000 2.740 117 R HA 0.626 4.964 4.340 -0.003 0.000 0.282 117 R C -0.212 176.129 176.300 0.068 0.000 0.969 117 R CA -0.998 55.135 56.100 0.055 0.000 0.918 117 R CB 1.380 31.719 30.300 0.064 0.000 1.175 117 R HN 0.038 nan 8.270 nan 0.000 0.464 118 L N 2.201 123.475 121.223 0.084 0.000 2.277 118 L HA 0.361 4.699 4.340 -0.003 0.000 0.284 118 L C -0.524 176.436 176.870 0.149 0.000 1.028 118 L CA 0.001 54.903 54.840 0.104 0.000 0.835 118 L CB 0.564 42.668 42.059 0.076 0.000 1.215 118 L HN 0.372 nan 8.230 nan 0.000 0.425 119 K N 4.659 125.149 120.400 0.150 0.000 2.262 119 K HA 0.540 4.858 4.320 -0.003 0.000 0.282 119 K C -1.145 175.499 176.600 0.074 0.000 1.066 119 K CA -0.562 55.829 56.287 0.175 0.000 0.901 119 K CB 1.692 34.338 32.500 0.244 0.000 1.089 119 K HN 0.374 nan 8.250 nan 0.000 0.476 120 V N 4.426 124.318 119.914 -0.036 0.000 2.540 120 V HA 0.328 4.446 4.120 -0.003 0.000 0.302 120 V C -1.143 174.825 176.094 -0.210 0.000 1.035 120 V CA -0.940 61.364 62.300 0.007 0.000 0.873 120 V CB 0.942 32.875 31.823 0.182 0.000 0.992 120 V HN 0.573 nan 8.190 nan 0.000 0.428 121 Y N 4.732 125.103 120.300 0.118 0.000 2.328 121 Y HA 0.671 5.218 4.550 -0.004 0.000 0.336 121 Y C 0.043 175.978 175.900 0.059 0.000 0.960 121 Y CA -0.625 57.526 58.100 0.086 0.000 1.134 121 Y CB 1.603 40.063 38.460 -0.000 0.000 1.166 121 Y HN 0.421 nan 8.280 nan 0.000 0.464 122 I N 3.836 124.502 120.570 0.159 0.000 2.436 122 I HA 0.320 4.488 4.170 -0.003 0.000 0.289 122 I C -0.485 175.684 176.117 0.088 0.000 1.010 122 I CA -1.061 60.300 61.300 0.101 0.000 1.098 122 I CB 1.978 40.018 38.000 0.066 0.000 1.266 122 I HN 0.469 nan 8.210 nan 0.000 0.434 123 K N 6.741 127.182 120.400 0.067 0.000 2.258 123 K HA 0.420 4.738 4.320 -0.003 0.000 0.284 123 K C -0.766 175.856 176.600 0.037 0.000 1.051 123 K CA -0.574 55.744 56.287 0.051 0.000 0.923 123 K CB 0.841 33.364 32.500 0.038 0.000 1.046 123 K HN 0.427 nan 8.250 nan 0.000 0.474 124 I N 7.486 128.076 120.570 0.034 0.000 2.315 124 I HA 0.242 4.410 4.170 -0.003 0.000 0.291 124 I C -1.817 174.312 176.117 0.020 0.000 1.006 124 I CA -2.844 58.472 61.300 0.026 0.000 1.265 124 I CB 0.566 38.582 38.000 0.027 0.000 1.387 124 I HN 0.602 nan 8.210 nan 0.000 0.475 125 P HA 0.235 nan 4.420 nan 0.000 0.274 125 P C 0.361 177.669 177.300 0.013 0.000 1.246 125 P CA -0.463 62.645 63.100 0.014 0.000 0.795 125 P CB 1.215 32.922 31.700 0.011 0.000 1.006 126 K N 0.299 120.706 120.400 0.012 0.000 2.148 126 K HA -0.099 4.219 4.320 -0.003 0.000 0.204 126 K C 0.427 177.034 176.600 0.011 0.000 1.050 126 K CA 1.503 57.797 56.287 0.011 0.000 0.942 126 K CB -0.270 32.236 32.500 0.010 0.000 0.724 126 K HN 0.438 nan 8.250 nan 0.000 0.446 127 D N 0.868 121.274 120.400 0.011 0.000 2.538 127 D HA 0.112 4.750 4.640 -0.003 0.000 0.234 127 D C -0.911 175.396 176.300 0.011 0.000 1.191 127 D CA 0.089 54.096 54.000 0.011 0.000 0.828 127 D CB 0.126 40.932 40.800 0.010 0.000 0.981 127 D HN 0.002 nan 8.370 nan 0.000 0.490 128 L N 0.687 121.917 121.223 0.012 0.000 2.318 128 L HA 0.355 4.693 4.340 -0.003 0.000 0.277 128 L C -0.584 176.294 176.870 0.013 0.000 1.008 128 L CA -0.195 54.653 54.840 0.013 0.000 0.846 128 L CB 0.800 42.866 42.059 0.012 0.000 1.220 128 L HN -0.033 nan 8.230 nan 0.000 0.423 129 I N 2.000 122.578 120.570 0.013 0.000 4.180 129 I HA 0.204 4.372 4.170 -0.003 0.000 0.262 129 I C -0.325 175.799 176.117 0.012 0.000 1.038 129 I CA 0.544 61.852 61.300 0.013 0.000 1.452 129 I CB 0.062 38.070 38.000 0.013 0.000 2.218 129 I HN 0.534 nan 8.210 nan 0.000 0.506 130 E N -0.033 120.175 120.200 0.013 0.000 2.425 130 E HA 0.458 4.806 4.350 -0.003 0.000 0.272 130 E C -0.481 176.127 176.600 0.014 0.000 1.061 130 E CA -0.148 56.260 56.400 0.013 0.000 0.877 130 E CB 1.383 31.091 29.700 0.012 0.000 1.590 130 E HN 0.204 nan 8.360 nan 0.000 0.462 131 N N -0.800 117.908 118.700 0.013 0.000 1.570 131 N HA -0.224 4.514 4.740 -0.003 0.000 0.190 131 N C -0.176 175.342 175.510 0.014 0.000 0.844 131 N CA 1.240 54.299 53.050 0.014 0.000 1.198 131 N CB -1.166 37.330 38.487 0.016 0.000 1.523 131 N HN 0.433 nan 8.380 nan 0.000 0.430 132 I N 2.198 122.777 120.570 0.015 0.000 2.437 132 I HA 0.400 4.568 4.170 -0.003 0.000 0.298 132 I C -0.159 175.966 176.117 0.013 0.000 0.984 132 I CA -0.409 60.900 61.300 0.015 0.000 1.214 132 I CB 1.112 39.122 38.000 0.016 0.000 1.365 132 I HN 0.208 nan 8.210 nan 0.000 0.469 133 L N 4.846 126.076 121.223 0.011 0.000 2.346 133 L HA 0.351 4.689 4.340 -0.003 0.000 0.276 133 L C 1.136 178.007 176.870 0.001 0.000 1.006 133 L CA -0.509 54.336 54.840 0.008 0.000 0.817 133 L CB 1.946 44.011 42.059 0.010 0.000 1.272 133 L HN 0.683 nan 8.230 nan 0.000 0.421 134 S N -0.096 115.602 115.700 -0.004 0.000 2.474 134 S HA -0.137 4.331 4.470 -0.003 0.000 0.235 134 S C 1.301 175.886 174.600 -0.025 0.000 0.997 134 S CA 0.879 59.067 58.200 -0.020 0.000 0.949 134 S CB -0.184 63.007 63.200 -0.015 0.000 0.766 134 S HN 0.791 nan 8.310 nan 0.000 0.517 135 E N 1.611 121.806 120.200 -0.008 0.000 2.435 135 E HA 0.060 4.408 4.350 -0.003 0.000 0.195 135 E C -0.517 176.096 176.600 0.023 0.000 1.029 135 E CA 0.309 56.708 56.400 -0.001 0.000 0.865 135 E CB -0.424 29.277 29.700 0.002 0.000 0.833 135 E HN 0.400 nan 8.360 nan 0.000 0.510 136 D N 0.503 120.919 120.400 0.027 0.000 2.332 136 D HA 0.272 4.909 4.640 -0.003 0.000 0.252 136 D C -0.454 175.907 176.300 0.102 0.000 1.050 136 D CA -0.486 53.554 54.000 0.068 0.000 0.970 136 D CB 0.743 41.569 40.800 0.044 0.000 1.141 136 D HN 0.016 nan 8.370 nan 0.000 0.485 137 H N -0.263 118.785 119.070 -0.036 0.000 2.544 137 H HA 0.592 5.146 4.556 -0.004 0.000 0.365 137 H C -0.322 175.001 175.328 -0.009 0.000 1.268 137 H CA -0.168 55.860 56.048 -0.033 0.000 1.400 137 H CB 0.857 30.602 29.762 -0.028 0.000 1.538 137 H HN 0.206 nan 8.280 nan 0.000 0.597 138 I N -0.330 120.300 120.570 0.100 0.000 2.827 138 I HA 0.493 4.661 4.170 -0.003 0.000 0.298 138 I C -0.468 175.706 176.117 0.095 0.000 1.235 138 I CA -0.713 60.630 61.300 0.073 0.000 1.021 138 I CB 2.006 40.023 38.000 0.029 0.000 1.259 138 I HN 0.677 nan 8.210 nan 0.000 0.427 139 G N 7.283 116.130 108.800 0.078 0.000 2.322 139 G HA2 0.600 4.558 3.960 -0.003 0.000 0.309 139 G HA3 0.600 4.558 3.960 -0.003 0.000 0.309 139 G C -0.948 173.981 174.900 0.049 0.000 1.121 139 G CA -0.312 44.831 45.100 0.071 0.000 0.886 139 G HN 0.328 nan 8.290 nan 0.000 0.447 140 I N 1.890 122.494 120.570 0.057 0.000 2.410 140 I HA 0.229 4.397 4.170 -0.003 0.000 0.286 140 I C 0.590 176.690 176.117 -0.029 0.000 1.009 140 I CA -0.687 60.629 61.300 0.027 0.000 1.111 140 I CB 0.752 38.801 38.000 0.082 0.000 1.262 140 I HN 0.792 nan 8.210 nan 0.000 0.443 141 N N 4.655 123.317 118.700 -0.063 0.000 2.696 141 N HA -0.265 4.473 4.740 -0.003 0.000 0.249 141 N C 1.103 176.555 175.510 -0.096 0.000 1.090 141 N CA 0.648 53.637 53.050 -0.103 0.000 0.716 141 N CB -0.504 37.908 38.487 -0.125 0.000 1.020 141 N HN 1.125 nan 8.380 nan 0.000 0.548 142 G N -2.057 106.703 108.800 -0.067 0.000 2.176 142 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.253 142 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.253 142 G C 0.057 174.942 174.900 -0.026 0.000 0.979 142 G CA 0.183 45.245 45.100 -0.065 0.000 0.641 142 G HN 0.346 nan 8.290 nan 0.000 0.530 143 V N 1.659 121.566 119.914 -0.012 0.000 2.364 143 V HA 0.638 4.756 4.120 -0.003 0.000 0.272 143 V C 0.772 176.944 176.094 0.130 0.000 1.036 143 V CA 0.249 62.571 62.300 0.035 0.000 0.880 143 V CB 1.493 33.290 31.823 -0.044 0.000 0.991 143 V HN 0.461 nan 8.190 nan 0.000 0.460 144 S N 5.383 121.175 115.700 0.154 0.000 2.489 144 S HA 0.469 4.937 4.470 -0.003 0.000 0.277 144 S C -0.638 174.123 174.600 0.268 0.000 1.230 144 S CA -0.288 58.039 58.200 0.211 0.000 1.053 144 S CB 0.018 63.341 63.200 0.205 0.000 0.955 144 S HN 0.870 nan 8.310 nan 0.000 0.488 145 H N 2.160 121.233 119.070 0.006 0.000 3.064 145 H HA 0.303 4.857 4.556 -0.004 0.000 0.352 145 H C -0.654 174.269 175.328 -0.677 0.000 1.260 145 H CA -0.414 55.455 56.048 -0.298 0.000 1.160 145 H CB 1.559 31.227 29.762 -0.156 0.000 1.879 145 H HN 0.739 nan 8.280 nan 0.000 0.544 146 S N 3.091 118.094 115.700 -1.161 0.000 2.560 146 S HA 0.199 4.667 4.470 -0.003 0.000 0.284 146 S C 0.778 175.212 174.600 -0.276 0.000 1.327 146 S CA -0.564 57.224 58.200 -0.686 0.000 1.055 146 S CB 0.141 63.020 63.200 -0.536 0.000 0.868 146 S HN 0.394 nan 8.310 nan 0.000 0.506 147 I N 1.971 122.411 120.570 -0.216 0.000 2.588 147 I HA 0.098 4.266 4.170 -0.003 0.000 0.283 147 I C 1.568 177.535 176.117 -0.251 0.000 1.119 147 I CA -0.087 61.090 61.300 -0.204 0.000 1.419 147 I CB 0.691 38.622 38.000 -0.115 0.000 1.394 147 I HN 0.810 nan 8.210 nan 0.000 0.562 148 E N 4.231 124.195 120.200 -0.394 0.000 2.057 148 E HA 0.060 4.408 4.350 -0.003 0.000 0.190 148 E C -0.353 176.125 176.600 -0.203 0.000 0.969 148 E CA 1.229 57.364 56.400 -0.442 0.000 0.812 148 E CB 0.450 29.517 29.700 -1.055 0.000 0.777 148 E HN 0.650 nan 8.360 nan 0.000 0.455 149 E N -0.901 119.240 120.200 -0.098 0.000 2.392 149 E HA 0.439 4.787 4.350 -0.003 0.000 0.279 149 E C -1.150 175.511 176.600 0.103 0.000 0.964 149 E CA -0.429 56.015 56.400 0.073 0.000 0.777 149 E CB 2.255 32.098 29.700 0.239 0.000 1.249 149 E HN -0.016 nan 8.360 nan 0.000 0.449 150 I N 1.499 122.119 120.570 0.083 0.000 2.418 150 I HA 0.363 4.531 4.170 -0.003 0.000 0.287 150 I C -0.830 175.335 176.117 0.081 0.000 1.008 150 I CA -0.578 60.770 61.300 0.080 0.000 1.104 150 I CB 1.910 39.938 38.000 0.046 0.000 1.264 150 I HN 0.293 nan 8.210 nan 0.000 0.438 151 S N 5.270 121.025 115.700 0.090 0.000 2.659 151 S HA 0.389 4.857 4.470 -0.003 0.000 0.312 151 S C -0.363 174.267 174.600 0.049 0.000 1.114 151 S CA -0.674 57.564 58.200 0.064 0.000 1.063 151 S CB 1.341 64.580 63.200 0.065 0.000 0.996 151 S HN 0.771 nan 8.310 nan 0.000 0.478 152 D N 2.550 122.970 120.400 0.034 0.000 3.927 152 D HA -0.207 4.430 4.640 -0.003 0.000 0.142 152 D C 0.235 176.554 176.300 0.032 0.000 0.830 152 D CA 2.105 56.120 54.000 0.026 0.000 1.091 152 D CB -0.797 40.014 40.800 0.018 0.000 0.495 152 D HN 0.709 nan 8.370 nan 0.000 0.489 153 D N 0.744 121.163 120.400 0.031 0.000 2.388 153 D HA 0.274 4.911 4.640 -0.003 0.000 0.221 153 D C 0.601 176.930 176.300 0.048 0.000 1.133 153 D CA -0.285 53.735 54.000 0.034 0.000 0.831 153 D CB -0.519 40.296 40.800 0.025 0.000 0.962 153 D HN 0.505 nan 8.370 nan 0.000 0.502 154 I N 0.093 120.702 120.570 0.066 0.000 2.362 154 I HA 0.404 4.571 4.170 -0.003 0.000 0.289 154 I C -0.619 175.574 176.117 0.127 0.000 0.994 154 I CA -1.381 59.979 61.300 0.101 0.000 1.158 154 I CB 1.113 39.180 38.000 0.111 0.000 1.315 154 I HN 0.052 nan 8.210 nan 0.000 0.451 155 I N 4.518 125.157 120.570 0.116 0.000 2.353 155 I HA 0.534 4.702 4.170 -0.003 0.000 0.293 155 I C -1.245 174.950 176.117 0.131 0.000 0.992 155 I CA -0.485 60.874 61.300 0.098 0.000 1.268 155 I CB 1.377 39.399 38.000 0.036 0.000 1.387 155 I HN 0.672 nan 8.210 nan 0.000 0.478 156 F N 8.063 127.946 119.950 -0.112 0.000 2.388 156 F HA 0.704 5.228 4.527 -0.004 0.000 0.358 156 F C -1.087 174.504 175.800 -0.349 0.000 1.122 156 F CA -1.779 56.023 58.000 -0.330 0.000 1.056 156 F CB 0.843 39.707 39.000 -0.226 0.000 1.155 156 F HN 0.384 nan 8.300 nan 0.000 0.461 157 I N 5.964 126.253 120.570 -0.470 0.000 2.406 157 I HA 0.278 4.446 4.170 -0.003 0.000 0.290 157 I C -0.550 175.014 176.117 -0.922 0.000 0.999 157 I CA -0.707 60.115 61.300 -0.796 0.000 1.124 157 I CB 1.622 39.139 38.000 -0.804 0.000 1.289 157 I HN 0.509 nan 8.210 nan 0.000 0.441 158 N N 6.540 124.637 118.700 -1.006 0.000 2.621 158 N HA 0.264 5.001 4.740 -0.003 0.000 0.237 158 N C -1.421 173.717 175.510 -0.619 0.000 0.997 158 N CA -0.377 52.304 53.050 -0.616 0.000 0.918 158 N CB 0.388 38.543 38.487 -0.553 0.000 1.122 158 N HN 0.277 nan 8.380 nan 0.000 0.510 159 Y N 2.631 122.699 120.300 -0.387 0.000 2.307 159 Y HA 0.409 4.957 4.550 -0.003 0.000 0.324 159 Y C -1.550 174.248 175.900 -0.169 0.000 1.238 159 Y CA -1.973 55.877 58.100 -0.416 0.000 1.280 159 Y CB 0.565 38.836 38.460 -0.315 0.000 1.248 159 Y HN 0.434 nan 8.280 nan 0.000 0.508 160 P HA 0.032 nan 4.420 nan 0.000 0.271 160 P C 0.162 177.493 177.300 0.052 0.000 1.216 160 P CA -0.264 62.876 63.100 0.067 0.000 0.776 160 P CB 0.972 32.718 31.700 0.077 0.000 0.881 161 K N 3.701 124.123 120.400 0.037 0.000 2.280 161 K HA -0.202 4.116 4.320 -0.003 0.000 0.202 161 K C 1.172 177.771 176.600 -0.001 0.000 1.047 161 K CA 1.928 58.227 56.287 0.019 0.000 0.942 161 K CB -0.429 32.083 32.500 0.020 0.000 0.739 161 K HN 0.429 nan 8.250 nan 0.000 0.457 162 N N 0.232 118.934 118.700 0.004 0.000 2.459 162 N HA -0.117 4.621 4.740 -0.003 0.000 0.181 162 N C 1.290 176.784 175.510 -0.027 0.000 1.046 162 N CA 0.716 53.762 53.050 -0.007 0.000 0.904 162 N CB -0.222 38.267 38.487 0.003 0.000 0.964 162 N HN 0.175 nan 8.380 nan 0.000 0.444 163 L N -0.351 120.848 121.223 -0.039 0.000 2.456 163 L HA 0.046 4.384 4.340 -0.003 0.000 0.224 163 L C 1.814 178.605 176.870 -0.131 0.000 1.148 163 L CA 0.358 55.141 54.840 -0.095 0.000 0.825 163 L CB -0.311 41.659 42.059 -0.148 0.000 0.937 163 L HN 0.260 nan 8.230 nan 0.000 0.450 164 S N 0.026 115.669 115.700 -0.094 0.000 2.419 164 S HA -0.062 4.406 4.470 -0.003 0.000 0.233 164 S C 1.857 176.416 174.600 -0.069 0.000 1.016 164 S CA 1.086 59.236 58.200 -0.084 0.000 0.974 164 S CB -0.016 63.156 63.200 -0.047 0.000 0.786 164 S HN 0.337 nan 8.310 nan 0.000 0.492 165 I N 0.403 120.940 120.570 -0.056 0.000 2.556 165 I HA -0.041 4.126 4.170 -0.003 0.000 0.251 165 I C 2.378 178.466 176.117 -0.049 0.000 1.105 165 I CA 1.304 62.579 61.300 -0.042 0.000 1.436 165 I CB -0.247 37.737 38.000 -0.027 0.000 1.139 165 I HN 0.297 nan 8.210 nan 0.000 0.438 166 T N -2.557 111.964 114.554 -0.054 0.000 3.107 166 T HA 0.130 4.477 4.350 -0.003 0.000 0.249 166 T C 0.633 175.290 174.700 -0.073 0.000 1.096 166 T CA 0.284 62.352 62.100 -0.052 0.000 1.012 166 T CB -0.509 68.336 68.868 -0.038 0.000 0.977 166 T HN 0.386 nan 8.240 nan 0.000 0.527 167 T N -0.444 114.053 114.554 -0.094 0.000 2.778 167 T HA 0.417 4.765 4.350 -0.003 0.000 0.293 167 T C 0.224 174.854 174.700 -0.116 0.000 1.144 167 T CA -0.483 61.549 62.100 -0.114 0.000 1.010 167 T CB 1.257 70.035 68.868 -0.149 0.000 1.325 167 T HN 0.028 nan 8.240 nan 0.000 0.515 168 N N 0.330 118.958 118.700 -0.119 0.000 2.449 168 N HA 0.069 4.807 4.740 -0.003 0.000 0.191 168 N C 1.505 176.941 175.510 -0.123 0.000 1.161 168 N CA 0.164 53.151 53.050 -0.106 0.000 0.863 168 N CB -0.824 37.605 38.487 -0.096 0.000 0.980 168 N HN 0.658 nan 8.380 nan 0.000 0.458 169 L N -0.476 120.644 121.223 -0.172 0.000 2.129 169 L HA -0.069 4.269 4.340 -0.003 0.000 0.212 169 L C 2.150 178.939 176.870 -0.135 0.000 1.087 169 L CA 1.464 56.180 54.840 -0.207 0.000 0.757 169 L CB -0.646 41.172 42.059 -0.401 0.000 0.896 169 L HN 0.435 nan 8.230 nan 0.000 0.434 170 G N -1.302 107.433 108.800 -0.108 0.000 2.920 170 G HA2 -0.106 3.851 3.960 -0.003 0.000 0.208 170 G HA3 -0.106 3.851 3.960 -0.003 0.000 0.208 170 G C 1.467 176.337 174.900 -0.050 0.000 1.159 170 G CA 0.813 45.872 45.100 -0.069 0.000 0.784 170 G HN 0.454 nan 8.290 nan 0.000 0.535 171 T N -1.524 112.997 114.554 -0.056 0.000 3.044 171 T HA 0.336 4.684 4.350 -0.003 0.000 0.250 171 T C 1.036 175.714 174.700 -0.036 0.000 1.081 171 T CA -0.413 61.662 62.100 -0.042 0.000 1.040 171 T CB -0.020 68.821 68.868 -0.046 0.000 0.962 171 T HN 0.044 nan 8.240 nan 0.000 0.506 172 L N 2.599 123.798 121.223 -0.040 0.000 2.456 172 L HA 0.388 4.725 4.340 -0.003 0.000 0.272 172 L C 0.504 177.369 176.870 -0.009 0.000 1.189 172 L CA -0.096 54.728 54.840 -0.027 0.000 0.846 172 L CB 0.369 42.412 42.059 -0.027 0.000 1.111 172 L HN 0.531 nan 8.230 nan 0.000 0.475 173 E N 1.869 122.068 120.200 -0.002 0.000 2.456 173 E HA 0.350 4.698 4.350 -0.003 0.000 0.276 173 E C -1.259 175.349 176.600 0.014 0.000 0.981 173 E CA -1.225 55.179 56.400 0.007 0.000 0.814 173 E CB 1.430 31.130 29.700 0.001 0.000 1.382 173 E HN 0.291 nan 8.360 nan 0.000 0.459 174 K N -0.196 120.213 120.400 0.016 0.000 2.524 174 K HA 0.066 4.384 4.320 -0.003 0.000 0.279 174 K C 0.760 177.365 176.600 0.008 0.000 0.993 174 K CA 1.672 57.968 56.287 0.015 0.000 1.030 174 K CB -0.201 32.303 32.500 0.006 0.000 0.891 174 K HN 0.840 nan 8.250 nan 0.000 0.488 175 G N 2.124 110.929 108.800 0.009 0.000 2.205 175 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.261 175 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.261 175 G C -0.050 174.849 174.900 -0.001 0.000 0.980 175 G CA 0.339 45.442 45.100 0.004 0.000 0.632 175 G HN 0.628 nan 8.290 nan 0.000 0.533 176 S N 1.799 117.498 115.700 -0.002 0.000 2.537 176 S HA 0.391 4.859 4.470 -0.003 0.000 0.286 176 S C 0.096 174.687 174.600 -0.015 0.000 1.299 176 S CA -0.148 58.044 58.200 -0.012 0.000 1.067 176 S CB 0.844 64.034 63.200 -0.016 0.000 0.864 176 S HN 0.359 nan 8.310 nan 0.000 0.494 177 D N 1.968 122.353 120.400 -0.026 0.000 2.302 177 D HA 0.440 5.078 4.640 -0.003 0.000 0.248 177 D C 0.090 176.356 176.300 -0.056 0.000 1.094 177 D CA -0.184 53.796 54.000 -0.034 0.000 0.897 177 D CB 1.213 41.992 40.800 -0.036 0.000 1.200 177 D HN 0.326 nan 8.370 nan 0.000 0.429 178 V N -0.532 119.350 119.914 -0.054 0.000 3.007 178 V HA 0.562 4.680 4.120 -0.003 0.000 0.311 178 V C -0.567 175.482 176.094 -0.075 0.000 1.120 178 V CA -1.147 61.110 62.300 -0.072 0.000 0.980 178 V CB 2.217 34.014 31.823 -0.043 0.000 1.033 178 V HN 0.250 nan 8.190 nan 0.000 0.429 179 N N 1.699 120.337 118.700 -0.103 0.000 2.444 179 N HA 0.557 5.295 4.740 -0.003 0.000 0.271 179 N C -0.598 174.885 175.510 -0.046 0.000 1.069 179 N CA -0.114 52.885 53.050 -0.086 0.000 0.965 179 N CB 1.640 40.053 38.487 -0.124 0.000 1.092 179 N HN 0.691 nan 8.380 nan 0.000 0.476 180 V N 1.546 121.447 119.914 -0.023 0.000 2.459 180 V HA 0.308 4.426 4.120 -0.003 0.000 0.295 180 V C 0.282 176.378 176.094 0.004 0.000 1.029 180 V CA -0.778 61.520 62.300 -0.002 0.000 0.874 180 V CB 1.731 33.557 31.823 0.006 0.000 0.985 180 V HN 0.589 nan 8.190 nan 0.000 0.438 181 E N 3.058 123.266 120.200 0.013 0.000 2.145 181 E HA 0.465 4.813 4.350 -0.003 0.000 0.262 181 E C -0.223 176.395 176.600 0.030 0.000 0.883 181 E CA -0.500 55.912 56.400 0.020 0.000 0.748 181 E CB 1.361 31.074 29.700 0.021 0.000 1.140 181 E HN 0.862 nan 8.360 nan 0.000 0.417 182 T N 1.528 116.098 114.554 0.027 0.000 2.913 182 T HA 0.460 4.808 4.350 -0.003 0.000 0.287 182 T C 0.421 175.140 174.700 0.032 0.000 1.008 182 T CA -0.721 61.397 62.100 0.030 0.000 1.067 182 T CB 0.723 69.606 68.868 0.024 0.000 0.996 182 T HN 0.463 nan 8.240 nan 0.000 0.513 183 L N 2.684 123.928 121.223 0.035 0.000 2.669 183 L HA 0.413 4.751 4.340 -0.003 0.000 0.273 183 L C -0.867 176.018 176.870 0.025 0.000 1.441 183 L CA -0.711 54.149 54.840 0.034 0.000 0.745 183 L CB -0.505 41.584 42.059 0.049 0.000 1.044 183 L HN 0.901 nan 8.230 nan 0.000 0.523 184 N N 0.000 118.712 118.700 0.019 0.000 1.763 184 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 184 N CA 0.000 53.061 53.050 0.019 0.000 0.885 184 N CB 0.000 38.497 38.487 0.017 0.000 1.341 184 N HN 0.000 nan 8.380 nan 0.000 0.667