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 2v4d_1_J DATA FIRST_RESID 13 DATA SEQUENCE PEVGIVTLEA QTVTLNTELP GRTNAFRIAE VRPQVNGIIL KRLFKEGSDV DATA SEQUENCE KAGQQLYQID PATYEADYQS AQANLASTQE QAQRYKLLVA DQAVSKQQYA DATA SEQUENCE DANAAYLQSK AAVEQARINL RYTKVLSPIS GRIGRSAVTE GALVTNGQAN DATA SEQUENCE AMATVQQLDP IYVDVTQPST ALLRLRRELA SGQLERAGDN AAKVSLKLED DATA SEQUENCE GSQYPLEGRL EFSEVSVDEG TGSVTIRAVF PNPNNELLPG MFVHAQLQEG DATA SEQUENCE VKQKAILAPQ QGVTRDLKGQ ATALVVNAQN KVELRVIKAD RVIGDKWLVT DATA SEQUENCE EGLNAGDKII TEGLQFVQPG VEVKTVP 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 13 P HA 0.000 nan 4.420 nan 0.000 0.216 13 P C 0.000 177.300 177.300 0.000 0.000 1.155 13 P CA 0.000 63.100 63.100 0.000 0.000 0.800 13 P CB 0.000 31.700 31.700 0.000 0.000 0.726 14 E N 0.021 120.222 120.200 0.000 0.000 2.367 14 E HA 0.881 5.231 4.350 0.000 0.000 0.273 14 E C -1.042 175.558 176.600 0.000 0.000 0.903 14 E CA -0.179 56.221 56.400 0.000 0.000 0.764 14 E CB 2.248 31.948 29.700 0.000 0.000 1.252 14 E HN 1.010 nan 8.360 nan 0.000 0.446 15 V N -0.894 119.020 119.914 0.000 0.000 3.167 15 V HA 0.945 5.065 4.120 0.000 0.000 0.310 15 V C 0.550 176.644 176.094 0.000 0.000 1.207 15 V CA -0.430 61.870 62.300 0.000 0.000 1.059 15 V CB 2.433 34.256 31.823 0.000 0.000 1.079 15 V HN 1.212 nan 8.190 nan 0.000 0.446 16 G N 0.412 109.213 108.800 0.000 0.000 3.102 16 G HA2 0.736 4.696 3.960 0.000 0.000 0.345 16 G HA3 0.736 4.696 3.960 0.000 0.000 0.345 16 G C -0.325 174.576 174.900 0.001 0.000 1.200 16 G CA 0.540 45.641 45.100 0.000 0.000 1.163 16 G HN 1.897 nan 8.290 nan 0.000 0.465 17 I N 0.172 120.742 120.570 0.001 0.000 2.764 17 I HA 0.849 5.019 4.170 0.000 0.000 0.294 17 I C 0.376 176.493 176.117 0.001 0.000 1.045 17 I CA -0.933 60.368 61.300 0.001 0.000 1.340 17 I CB 0.866 38.866 38.000 0.001 0.000 1.436 17 I HN 0.877 nan 8.210 nan 0.000 0.567 18 V N 3.140 123.055 119.914 0.001 0.000 2.531 18 V HA 0.837 4.957 4.120 0.000 0.000 0.301 18 V C 0.595 176.690 176.094 0.001 0.000 1.034 18 V CA -0.369 61.931 62.300 0.001 0.000 0.865 18 V CB 1.138 32.962 31.823 0.001 0.000 0.995 18 V HN 1.765 nan 8.190 nan 0.000 0.424 19 T N 3.295 117.850 114.554 0.001 0.000 2.751 19 T HA 0.712 5.062 4.350 0.000 0.000 0.290 19 T C 0.115 174.816 174.700 0.001 0.000 0.919 19 T CA 0.568 62.669 62.100 0.001 0.000 1.136 19 T CB -0.407 68.462 68.868 0.001 0.000 0.875 19 T HN 2.314 nan 8.240 nan 0.000 0.532 20 L N 1.874 123.098 121.223 0.001 0.000 2.360 20 L HA 0.843 5.183 4.340 0.000 0.000 0.276 20 L C 0.423 177.294 176.870 0.002 0.000 1.121 20 L CA -0.317 54.524 54.840 0.002 0.000 0.845 20 L CB -0.794 41.266 42.059 0.002 0.000 1.143 20 L HN 1.243 nan 8.230 nan 0.000 0.452 21 E N 2.666 122.867 120.200 0.002 0.000 2.314 21 E HA 0.800 5.150 4.350 0.000 0.000 0.272 21 E C 0.006 176.608 176.600 0.002 0.000 0.884 21 E CA -0.506 55.895 56.400 0.002 0.000 0.753 21 E CB 1.518 31.219 29.700 0.002 0.000 1.213 21 E HN 2.522 nan 8.360 nan 0.000 0.432 22 A N 0.906 123.728 122.820 0.002 0.000 2.522 22 A HA 0.583 4.903 4.320 0.000 0.000 0.256 22 A C 0.583 178.169 177.584 0.003 0.000 1.086 22 A CA 0.893 52.932 52.037 0.003 0.000 0.763 22 A CB -0.607 18.395 19.000 0.003 0.000 1.024 22 A HN 1.533 nan 8.150 nan 0.000 0.502 23 Q N 0.657 120.459 119.800 0.004 0.000 2.416 23 Q HA 0.758 5.098 4.340 0.000 0.000 0.279 23 Q C -0.061 175.942 176.000 0.005 0.000 1.101 23 Q CA -0.202 55.603 55.803 0.004 0.000 0.830 23 Q CB 1.142 29.883 28.738 0.004 0.000 1.402 23 Q HN 1.891 nan 8.270 nan 0.000 0.445 24 T N 0.226 114.783 114.554 0.005 0.000 2.853 24 T HA 0.707 5.057 4.350 0.000 0.000 0.317 24 T C -0.000 174.704 174.700 0.007 0.000 1.059 24 T CA 0.245 62.348 62.100 0.006 0.000 0.954 24 T CB -0.503 68.368 68.868 0.006 0.000 0.994 24 T HN 1.801 nan 8.240 nan 0.000 0.479 25 V N 1.486 121.405 119.914 0.008 0.000 2.919 25 V HA 1.070 5.190 4.120 0.000 0.000 0.316 25 V C 0.441 176.542 176.094 0.011 0.000 1.077 25 V CA -0.650 61.655 62.300 0.009 0.000 0.977 25 V CB 1.525 33.352 31.823 0.008 0.000 1.039 25 V HN 1.134 nan 8.190 nan 0.000 0.441 26 T N 1.479 116.040 114.554 0.012 0.000 2.824 26 T HA 0.852 5.202 4.350 0.000 0.000 0.280 26 T C -0.358 174.353 174.700 0.018 0.000 0.995 26 T CA 0.129 62.238 62.100 0.016 0.000 1.009 26 T CB 0.747 69.625 68.868 0.016 0.000 0.955 26 T HN 2.334 nan 8.240 nan 0.000 0.452 27 L N 1.545 122.781 121.223 0.022 0.000 2.270 27 L HA 0.852 5.192 4.340 0.000 0.000 0.286 27 L C 0.264 177.154 176.870 0.033 0.000 1.059 27 L CA -0.452 54.403 54.840 0.025 0.000 0.839 27 L CB -0.818 41.255 42.059 0.024 0.000 1.221 27 L HN 1.280 nan 8.230 nan 0.000 0.431 28 N N 1.259 119.979 118.700 0.034 0.000 2.249 28 N HA 0.813 5.553 4.740 0.000 0.000 0.296 28 N C -0.153 175.384 175.510 0.045 0.000 1.051 28 N CA 0.104 53.179 53.050 0.042 0.000 0.815 28 N CB 1.688 40.198 38.487 0.038 0.000 1.487 28 N HN 0.704 nan 8.380 nan 0.000 0.475 29 T N 0.746 115.336 114.554 0.059 0.000 2.863 29 T HA 0.476 4.826 4.350 0.000 0.000 0.285 29 T C -0.917 173.832 174.700 0.081 0.000 1.009 29 T CA -0.470 61.669 62.100 0.065 0.000 0.989 29 T CB 1.124 70.036 68.868 0.073 0.000 1.004 29 T HN 0.576 nan 8.240 nan 0.000 0.455 30 E N 2.487 122.738 120.200 0.085 0.000 2.113 30 E HA 0.357 4.707 4.350 0.000 0.000 0.273 30 E C -0.771 175.926 176.600 0.163 0.000 0.924 30 E CA -0.517 55.957 56.400 0.124 0.000 0.764 30 E CB 1.552 31.307 29.700 0.091 0.000 1.104 30 E HN 0.435 nan 8.360 nan 0.000 0.406 31 L N 5.785 127.105 121.223 0.160 0.000 2.277 31 L HA 0.360 4.700 4.340 0.000 0.000 0.284 31 L C -2.066 174.854 176.870 0.083 0.000 1.028 31 L CA -2.111 52.801 54.840 0.120 0.000 0.835 31 L CB 0.739 42.850 42.059 0.087 0.000 1.215 31 L HN 0.207 nan 8.230 nan 0.000 0.425 32 P HA 0.302 nan 4.420 nan 0.000 0.271 32 P C -0.173 177.054 177.300 -0.121 0.000 1.218 32 P CA 0.154 63.100 63.100 -0.257 0.000 0.780 32 P CB 1.930 33.499 31.700 -0.218 0.000 0.901 33 G N 1.413 110.136 108.800 -0.129 0.000 2.506 33 G HA2 0.464 4.424 3.960 0.000 0.000 0.292 33 G HA3 0.464 4.424 3.960 0.000 0.000 0.292 33 G C -1.580 173.330 174.900 0.017 0.000 1.425 33 G CA -0.843 44.247 45.100 -0.018 0.000 0.788 33 G HN 0.426 nan 8.290 nan 0.000 0.490 34 R N -0.187 120.325 120.500 0.020 0.000 2.711 34 R HA 0.648 4.988 4.340 0.000 0.000 0.284 34 R C -0.052 176.234 176.300 -0.024 0.000 0.968 34 R CA -0.676 55.406 56.100 -0.030 0.000 0.924 34 R CB 1.900 32.161 30.300 -0.064 0.000 1.162 34 R HN 0.738 nan 8.270 nan 0.000 0.465 35 T N -0.100 114.420 114.554 -0.056 0.000 2.899 35 T HA 0.350 4.700 4.350 0.000 0.000 0.295 35 T C 0.077 174.782 174.700 0.008 0.000 1.033 35 T CA -0.715 61.379 62.100 -0.010 0.000 1.084 35 T CB 0.721 69.558 68.868 -0.052 0.000 0.979 35 T HN 0.412 nan 8.240 nan 0.000 0.532 36 N N -0.227 118.523 118.700 0.083 0.000 2.405 36 N HA 0.487 5.227 4.740 0.000 0.000 0.274 36 N C -0.777 174.833 175.510 0.166 0.000 1.170 36 N CA -0.643 52.465 53.050 0.098 0.000 0.848 36 N CB 2.229 40.770 38.487 0.091 0.000 1.629 36 N HN 0.990 nan 8.380 nan 0.000 0.481 37 A N 0.862 123.756 122.820 0.123 0.000 2.531 37 A HA 0.036 4.356 4.320 0.000 0.000 0.236 37 A C 0.943 178.676 177.584 0.249 0.000 1.062 37 A CA 0.128 52.249 52.037 0.140 0.000 0.760 37 A CB -0.212 18.841 19.000 0.087 0.000 0.995 37 A HN 0.695 nan 8.150 nan 0.000 0.501 38 F N 1.229 121.180 119.950 0.000 0.000 2.186 38 F HA 0.057 4.584 4.527 0.000 0.000 0.299 38 F C 1.281 177.137 175.800 0.093 0.000 1.090 38 F CA 1.975 59.912 58.000 -0.105 0.000 1.307 38 F CB 0.081 38.922 39.000 -0.266 0.000 1.019 38 F HN 0.639 nan 8.300 nan 0.000 0.489 39 R N 0.123 120.695 120.500 0.121 0.000 2.561 39 R HA 0.470 4.810 4.340 0.000 0.000 0.266 39 R C -1.891 174.437 176.300 0.046 0.000 1.091 39 R CA -0.516 55.606 56.100 0.038 0.000 0.927 39 R CB 1.376 31.701 30.300 0.042 0.000 1.240 39 R HN 0.027 nan 8.270 nan 0.000 0.449 40 I N 2.529 123.111 120.570 0.020 0.000 2.569 40 I HA 0.725 4.895 4.170 0.000 0.000 0.296 40 I C -0.483 175.636 176.117 0.002 0.000 1.028 40 I CA -0.922 60.386 61.300 0.013 0.000 1.082 40 I CB 2.173 40.179 38.000 0.010 0.000 1.264 40 I HN 0.744 nan 8.210 nan 0.000 0.429 41 A N 4.515 127.334 122.820 -0.001 0.000 2.556 41 A HA 0.763 5.083 4.320 0.000 0.000 0.294 41 A C -1.222 176.357 177.584 -0.008 0.000 1.091 41 A CA -0.588 51.446 52.037 -0.006 0.000 0.704 41 A CB 1.901 20.897 19.000 -0.008 0.000 1.300 41 A HN 0.725 nan 8.150 nan 0.000 0.406 42 E N -0.132 120.065 120.200 -0.006 0.000 2.227 42 E HA 0.581 4.931 4.350 0.000 0.000 0.268 42 E C -1.273 175.327 176.600 0.001 0.000 0.907 42 E CA -0.821 55.578 56.400 -0.003 0.000 0.786 42 E CB 2.324 32.022 29.700 -0.003 0.000 1.191 42 E HN 0.415 nan 8.360 nan 0.000 0.411 43 V N 2.708 122.628 119.914 0.011 0.000 2.398 43 V HA 0.553 4.673 4.120 0.000 0.000 0.286 43 V C -0.142 175.959 176.094 0.011 0.000 1.026 43 V CA -0.653 61.663 62.300 0.028 0.000 0.868 43 V CB 1.140 33.008 31.823 0.075 0.000 0.982 43 V HN 0.611 nan 8.190 nan 0.000 0.443 44 R N 4.335 124.833 120.500 -0.003 0.000 2.740 44 R HA 0.580 4.920 4.340 0.000 0.000 0.273 44 R C -2.905 173.364 176.300 -0.051 0.000 0.998 44 R CA -1.569 54.508 56.100 -0.038 0.000 0.900 44 R CB 2.899 33.177 30.300 -0.037 0.000 1.223 44 R HN 0.514 nan 8.270 nan 0.000 0.466 45 P HA 0.161 nan 4.420 nan 0.000 0.281 45 P C -0.960 176.256 177.300 -0.140 0.000 1.249 45 P CA -0.322 62.724 63.100 -0.091 0.000 0.810 45 P CB 1.212 32.855 31.700 -0.095 0.000 1.008 46 Q N 0.109 119.780 119.800 -0.215 0.000 2.093 46 Q HA 0.283 4.623 4.340 0.000 0.000 0.217 46 Q C -0.003 175.730 176.000 -0.445 0.000 0.785 46 Q CA -0.224 55.314 55.803 -0.442 0.000 1.038 46 Q CB 1.077 29.277 28.738 -0.896 0.000 1.190 46 Q HN 0.405 nan 8.270 nan 0.000 0.468 47 V N -3.025 116.755 119.914 -0.223 0.000 3.147 47 V HA 0.571 4.691 4.120 0.000 0.000 0.306 47 V C -1.171 174.918 176.094 -0.010 0.000 1.209 47 V CA -1.313 60.905 62.300 -0.136 0.000 1.023 47 V CB 2.055 33.743 31.823 -0.224 0.000 1.059 47 V HN -0.017 nan 8.190 nan 0.000 0.435 48 N N 1.100 119.859 118.700 0.098 0.000 2.524 48 N HA 0.864 5.604 4.740 0.000 0.000 0.283 48 N C 0.227 175.843 175.510 0.178 0.000 1.142 48 N CA 0.768 53.878 53.050 0.100 0.000 0.984 48 N CB 1.736 40.269 38.487 0.077 0.000 1.155 48 N HN 1.472 nan 8.380 nan 0.000 0.467 49 G N 0.019 108.877 108.800 0.096 0.000 2.317 49 G HA2 0.218 4.178 3.960 0.000 0.000 0.293 49 G HA3 0.218 4.178 3.960 0.000 0.000 0.293 49 G C -1.770 173.158 174.900 0.047 0.000 1.287 49 G CA -0.631 44.526 45.100 0.094 0.000 0.850 49 G HN 0.306 nan 8.290 nan 0.000 0.515 50 I N 1.163 121.761 120.570 0.046 0.000 2.412 50 I HA 0.392 4.562 4.170 0.000 0.000 0.296 50 I C 0.286 176.431 176.117 0.045 0.000 0.987 50 I CA -1.051 60.268 61.300 0.031 0.000 1.180 50 I CB 1.512 39.525 38.000 0.021 0.000 1.340 50 I HN 0.293 nan 8.210 nan 0.000 0.455 51 I N 6.662 127.254 120.570 0.037 0.000 2.505 51 I HA 0.026 4.196 4.170 0.000 0.000 0.287 51 I C 1.283 177.445 176.117 0.075 0.000 1.104 51 I CA 0.342 61.681 61.300 0.065 0.000 1.387 51 I CB 0.634 38.674 38.000 0.068 0.000 1.404 51 I HN 0.522 nan 8.210 nan 0.000 0.528 52 L N 6.031 127.307 121.223 0.088 0.000 2.062 52 L HA 0.050 4.390 4.340 0.000 0.000 0.202 52 L C 0.926 177.838 176.870 0.071 0.000 1.079 52 L CA 1.048 55.929 54.840 0.069 0.000 0.755 52 L CB 0.036 42.134 42.059 0.065 0.000 0.913 52 L HN 0.545 nan 8.230 nan 0.000 0.445 53 K N -0.417 120.038 120.400 0.092 0.000 2.385 53 K HA 0.368 4.688 4.320 0.000 0.000 0.248 53 K C -0.584 176.078 176.600 0.104 0.000 0.955 53 K CA -0.689 55.639 56.287 0.068 0.000 0.816 53 K CB 2.466 34.989 32.500 0.038 0.000 1.250 53 K HN -0.124 nan 8.250 nan 0.000 0.434 54 R N 3.019 123.524 120.500 0.008 0.000 2.664 54 R HA 0.147 4.487 4.340 0.000 0.000 0.281 54 R C -0.674 175.469 176.300 -0.261 0.000 1.383 54 R CA -0.516 55.498 56.100 -0.143 0.000 1.563 54 R CB -0.104 30.085 30.300 -0.185 0.000 1.131 54 R HN 0.410 nan 8.270 nan 0.000 0.599 55 L N 3.894 125.045 121.223 -0.120 0.000 2.697 55 L HA 0.278 4.618 4.340 0.000 0.000 0.239 55 L C -0.430 176.451 176.870 0.017 0.000 1.430 55 L CA 0.135 54.937 54.840 -0.062 0.000 1.193 55 L CB -1.550 40.509 42.059 -0.001 0.000 1.516 55 L HN 0.328 nan 8.230 nan 0.000 0.439 56 F N -2.253 117.605 119.950 -0.153 0.000 2.665 56 F HA 0.575 5.102 4.527 0.000 0.000 0.308 56 F C -0.524 175.220 175.800 -0.093 0.000 1.112 56 F CA -1.582 56.344 58.000 -0.124 0.000 0.972 56 F CB 1.326 40.232 39.000 -0.157 0.000 1.295 56 F HN -0.075 nan 8.300 nan 0.000 0.440 57 K N 2.810 123.247 120.400 0.062 0.000 2.276 57 K HA 0.210 4.530 4.320 0.000 0.000 0.285 57 K C -0.441 176.221 176.600 0.103 0.000 1.062 57 K CA -0.287 55.989 56.287 -0.019 0.000 0.918 57 K CB 0.680 33.188 32.500 0.014 0.000 1.055 57 K HN 0.828 nan 8.250 nan 0.000 0.477 58 E N 2.292 122.483 120.200 -0.014 0.000 2.585 58 E HA -0.041 4.309 4.350 0.000 0.000 0.252 58 E C 0.698 177.363 176.600 0.108 0.000 0.981 58 E CA 0.918 57.390 56.400 0.120 0.000 0.943 58 E CB 0.297 30.019 29.700 0.037 0.000 0.923 58 E HN 0.983 nan 8.360 nan 0.000 0.486 59 G N 2.700 111.582 108.800 0.137 0.000 2.175 59 G HA2 -0.314 3.646 3.960 0.000 0.000 0.244 59 G HA3 -0.314 3.646 3.960 0.000 0.000 0.244 59 G C 0.447 175.387 174.900 0.067 0.000 0.982 59 G CA 0.323 45.470 45.100 0.078 0.000 0.641 59 G HN 0.655 nan 8.290 nan 0.000 0.527 60 S N -0.572 115.186 115.700 0.096 0.000 2.646 60 S HA 0.665 5.135 4.470 0.000 0.000 0.273 60 S C -0.449 174.174 174.600 0.038 0.000 1.168 60 S CA -0.335 57.906 58.200 0.067 0.000 1.013 60 S CB 1.699 64.951 63.200 0.087 0.000 1.098 60 S HN 0.121 nan 8.310 nan 0.000 0.544 61 D N 0.909 121.323 120.400 0.023 0.000 2.308 61 D HA 0.521 5.161 4.640 0.000 0.000 0.242 61 D C -0.486 175.810 176.300 -0.008 0.000 1.059 61 D CA -0.280 53.721 54.000 0.001 0.000 0.830 61 D CB 1.867 42.666 40.800 -0.001 0.000 1.161 61 D HN 0.564 nan 8.370 nan 0.000 0.494 62 V N -0.414 119.481 119.914 -0.033 0.000 2.815 62 V HA 0.600 4.720 4.120 0.000 0.000 0.314 62 V C -0.150 175.921 176.094 -0.039 0.000 1.064 62 V CA -0.940 61.333 62.300 -0.046 0.000 0.952 62 V CB 2.260 34.019 31.823 -0.107 0.000 1.020 62 V HN 0.224 nan 8.190 nan 0.000 0.439 63 K N 2.060 122.441 120.400 -0.031 0.000 2.138 63 K HA 0.750 5.070 4.320 0.000 0.000 0.263 63 K C 0.099 176.683 176.600 -0.027 0.000 0.965 63 K CA -0.298 55.974 56.287 -0.023 0.000 0.868 63 K CB 1.889 34.380 32.500 -0.016 0.000 1.083 63 K HN 1.091 nan 8.250 nan 0.000 0.443 64 A N 1.383 124.191 122.820 -0.020 0.000 2.548 64 A HA 0.352 4.672 4.320 0.000 0.000 0.247 64 A C 1.147 178.721 177.584 -0.017 0.000 1.067 64 A CA 1.114 53.140 52.037 -0.018 0.000 0.757 64 A CB -0.802 18.192 19.000 -0.010 0.000 0.996 64 A HN 0.965 nan 8.150 nan 0.000 0.504 65 G N 0.955 109.744 108.800 -0.018 0.000 2.201 65 G HA2 -0.201 3.759 3.960 0.000 0.000 0.212 65 G HA3 -0.201 3.759 3.960 0.000 0.000 0.212 65 G C 0.320 175.211 174.900 -0.015 0.000 0.994 65 G CA 0.281 45.371 45.100 -0.016 0.000 0.644 65 G HN 1.042 nan 8.290 nan 0.000 0.508 66 Q N 0.880 120.668 119.800 -0.019 0.000 2.296 66 Q HA 0.403 4.743 4.340 0.000 0.000 0.262 66 Q C 0.615 176.608 176.000 -0.011 0.000 0.981 66 Q CA -0.299 55.494 55.803 -0.017 0.000 0.905 66 Q CB 0.472 29.195 28.738 -0.025 0.000 1.186 66 Q HN 0.521 nan 8.270 nan 0.000 0.399 67 Q N 3.978 123.781 119.800 0.005 0.000 2.263 67 Q HA -0.038 4.302 4.340 0.000 0.000 0.289 67 Q C -0.179 175.836 176.000 0.023 0.000 1.061 67 Q CA 0.323 56.141 55.803 0.025 0.000 0.927 67 Q CB 0.535 29.292 28.738 0.032 0.000 1.154 67 Q HN 0.820 nan 8.270 nan 0.000 0.378 68 L N 3.621 124.862 121.223 0.031 0.000 2.537 68 L HA 0.234 4.574 4.340 0.000 0.000 0.224 68 L C -0.221 176.579 176.870 -0.116 0.000 1.065 68 L CA 0.081 54.899 54.840 -0.036 0.000 0.860 68 L CB 0.269 42.224 42.059 -0.175 0.000 1.086 68 L HN 0.663 nan 8.230 nan 0.000 0.482 69 Y N -0.896 119.493 120.300 0.148 0.000 2.644 69 Y HA 0.518 5.068 4.550 0.000 0.000 0.338 69 Y C -0.550 175.399 175.900 0.083 0.000 1.119 69 Y CA -1.071 57.106 58.100 0.129 0.000 1.060 69 Y CB 1.649 40.182 38.460 0.122 0.000 1.294 69 Y HN -0.212 nan 8.280 nan 0.000 0.472 70 Q N 1.679 121.637 119.800 0.263 0.000 2.295 70 Q HA 0.527 4.867 4.340 0.000 0.000 0.259 70 Q C -2.015 174.072 176.000 0.146 0.000 0.966 70 Q CA -0.120 55.779 55.803 0.159 0.000 0.763 70 Q CB 1.092 29.897 28.738 0.111 0.000 1.283 70 Q HN 0.641 nan 8.270 nan 0.000 0.445 71 I N 2.636 123.283 120.570 0.130 0.000 2.428 71 I HA 0.178 4.348 4.170 0.000 0.000 0.289 71 I C 0.175 176.373 176.117 0.135 0.000 1.019 71 I CA -0.736 60.638 61.300 0.123 0.000 1.351 71 I CB 1.046 39.121 38.000 0.125 0.000 1.412 71 I HN 0.693 nan 8.210 nan 0.000 0.513 72 D N 9.317 129.784 120.400 0.112 0.000 2.479 72 D HA -0.035 4.605 4.640 0.000 0.000 0.257 72 D C -1.463 174.920 176.300 0.138 0.000 1.230 72 D CA -1.191 52.865 54.000 0.093 0.000 0.912 72 D CB 0.855 41.687 40.800 0.053 0.000 1.130 72 D HN 0.292 nan 8.370 nan 0.000 0.515 73 P HA 0.083 nan 4.420 nan 0.000 0.261 73 P C 1.050 178.430 177.300 0.134 0.000 1.268 73 P CA 0.060 63.287 63.100 0.211 0.000 0.833 73 P CB 0.362 32.156 31.700 0.156 0.000 1.231 74 A N 1.426 124.283 122.820 0.062 0.000 1.909 74 A HA -0.248 4.072 4.320 0.000 0.000 0.221 74 A C 2.212 179.801 177.584 0.009 0.000 1.223 74 A CA 3.198 55.252 52.037 0.029 0.000 0.658 74 A CB -1.927 17.076 19.000 0.004 0.000 0.831 74 A HN 0.312 nan 8.150 nan 0.000 0.462 75 T N -2.141 112.372 114.554 -0.068 0.000 2.937 75 T HA -0.015 4.335 4.350 0.000 0.000 0.260 75 T C 1.778 176.446 174.700 -0.053 0.000 1.051 75 T CA 1.314 63.348 62.100 -0.109 0.000 1.141 75 T CB -0.429 68.303 68.868 -0.225 0.000 0.879 75 T HN 0.457 nan 8.240 nan 0.000 0.459 76 Y N 1.982 122.309 120.300 0.045 0.000 2.097 76 Y HA -0.097 4.453 4.550 -0.000 0.000 0.282 76 Y C 2.730 178.680 175.900 0.084 0.000 1.152 76 Y CA 1.122 59.255 58.100 0.055 0.000 1.136 76 Y CB -0.777 37.706 38.460 0.038 0.000 0.975 76 Y HN 0.195 nan 8.280 nan 0.000 0.498 77 E N 0.472 120.818 120.200 0.243 0.000 2.118 77 E HA -0.210 4.140 4.350 0.000 0.000 0.195 77 E C 2.196 178.909 176.600 0.189 0.000 0.992 77 E CA 1.497 58.017 56.400 0.200 0.000 0.804 77 E CB -0.471 29.314 29.700 0.140 0.000 0.741 77 E HN 0.336 nan 8.360 nan 0.000 0.458 78 A N 0.736 123.631 122.820 0.124 0.000 1.873 78 A HA -0.170 4.150 4.320 0.000 0.000 0.215 78 A C 1.975 179.610 177.584 0.086 0.000 1.186 78 A CA 1.769 53.853 52.037 0.079 0.000 0.616 78 A CB -0.704 18.317 19.000 0.035 0.000 0.823 78 A HN 0.295 nan 8.150 nan 0.000 0.442 79 D N -1.595 118.871 120.400 0.110 0.000 2.144 79 D HA -0.155 4.485 4.640 0.000 0.000 0.199 79 D C 1.674 178.064 176.300 0.150 0.000 0.984 79 D CA 1.513 55.580 54.000 0.111 0.000 0.834 79 D CB -0.438 40.439 40.800 0.129 0.000 0.955 79 D HN 0.572 nan 8.370 nan 0.000 0.465 80 Y N 1.905 122.243 120.300 0.063 0.000 2.145 80 Y HA -0.210 4.340 4.550 0.000 0.000 0.286 80 Y C 2.210 178.128 175.900 0.030 0.000 1.145 80 Y CA 1.527 59.655 58.100 0.047 0.000 1.148 80 Y CB -0.274 38.217 38.460 0.052 0.000 0.981 80 Y HN -0.142 nan 8.280 nan 0.000 0.507 81 Q N -0.356 119.411 119.800 -0.055 0.000 2.170 81 Q HA -0.176 4.164 4.340 0.000 0.000 0.203 81 Q C 2.611 178.529 176.000 -0.137 0.000 0.976 81 Q CA 1.513 57.212 55.803 -0.173 0.000 0.858 81 Q CB -0.855 27.862 28.738 -0.035 0.000 0.907 81 Q HN 0.491 nan 8.270 nan 0.000 0.433 82 S N 0.397 116.063 115.700 -0.057 0.000 2.348 82 S HA -0.132 4.338 4.470 0.000 0.000 0.221 82 S C 1.963 176.527 174.600 -0.060 0.000 1.033 82 S CA 1.264 59.439 58.200 -0.041 0.000 1.010 82 S CB -0.168 63.029 63.200 -0.006 0.000 0.891 82 S HN 0.421 nan 8.310 nan 0.000 0.442 83 A N 1.263 124.050 122.820 -0.055 0.000 1.859 83 A HA -0.251 4.069 4.320 0.000 0.000 0.218 83 A C 2.132 179.653 177.584 -0.105 0.000 1.209 83 A CA 2.157 54.162 52.037 -0.053 0.000 0.639 83 A CB -1.278 17.719 19.000 -0.006 0.000 0.835 83 A HN 0.738 nan 8.150 nan 0.000 0.450 84 Q N -0.865 118.805 119.800 -0.217 0.000 2.133 84 Q HA -0.222 4.118 4.340 0.000 0.000 0.208 84 Q C 2.429 178.356 176.000 -0.121 0.000 0.991 84 Q CA 1.578 57.253 55.803 -0.213 0.000 0.867 84 Q CB -0.487 28.026 28.738 -0.376 0.000 0.911 84 Q HN 0.726 nan 8.270 nan 0.000 0.417 85 A N 1.469 124.224 122.820 -0.108 0.000 1.883 85 A HA -0.299 4.021 4.320 0.000 0.000 0.217 85 A C 1.833 179.390 177.584 -0.044 0.000 1.186 85 A CA 1.918 53.916 52.037 -0.065 0.000 0.624 85 A CB -0.921 18.046 19.000 -0.054 0.000 0.822 85 A HN 0.476 nan 8.150 nan 0.000 0.444 86 N N -0.283 118.392 118.700 -0.043 0.000 2.043 86 N HA -0.184 4.556 4.740 0.000 0.000 0.193 86 N C 1.612 177.113 175.510 -0.015 0.000 1.037 86 N CA 1.886 54.920 53.050 -0.027 0.000 0.851 86 N CB -0.386 38.085 38.487 -0.027 0.000 1.027 86 N HN 0.323 nan 8.380 nan 0.000 0.422 87 L N 0.758 121.969 121.223 -0.020 0.000 1.970 87 L HA -0.030 4.310 4.340 0.000 0.000 0.212 87 L C 2.228 179.126 176.870 0.048 0.000 1.071 87 L CA 2.328 57.174 54.840 0.010 0.000 0.751 87 L CB -1.528 40.523 42.059 -0.014 0.000 0.889 87 L HN 0.283 nan 8.230 nan 0.000 0.432 88 A N -1.258 121.570 122.820 0.014 0.000 1.971 88 A HA -0.321 3.999 4.320 0.000 0.000 0.222 88 A C 2.522 180.114 177.584 0.014 0.000 1.182 88 A CA 2.520 54.566 52.037 0.015 0.000 0.649 88 A CB -1.309 17.684 19.000 -0.011 0.000 0.818 88 A HN 0.665 nan 8.150 nan 0.000 0.458 89 S N -0.866 114.836 115.700 0.003 0.000 2.336 89 S HA -0.169 4.301 4.470 0.000 0.000 0.214 89 S C 2.341 176.938 174.600 -0.006 0.000 1.032 89 S CA 2.673 60.868 58.200 -0.009 0.000 1.001 89 S CB -1.049 62.141 63.200 -0.017 0.000 0.953 89 S HN 0.876 nan 8.310 nan 0.000 0.430 90 T N 0.275 114.838 114.554 0.015 0.000 2.685 90 T HA -0.283 4.067 4.350 0.000 0.000 0.268 90 T C 1.998 176.736 174.700 0.063 0.000 1.034 90 T CA 2.010 64.128 62.100 0.030 0.000 1.149 90 T CB -1.057 67.854 68.868 0.071 0.000 0.860 90 T HN 0.637 nan 8.240 nan 0.000 0.449 91 Q N 0.853 120.746 119.800 0.155 0.000 2.045 91 Q HA -0.248 4.092 4.340 0.000 0.000 0.206 91 Q C 2.548 178.476 176.000 -0.120 0.000 0.991 91 Q CA 2.014 57.836 55.803 0.030 0.000 0.851 91 Q CB -0.270 28.550 28.738 0.137 0.000 0.911 91 Q HN 0.632 nan 8.270 nan 0.000 0.418 92 E N 0.357 120.524 120.200 -0.055 0.000 2.033 92 E HA -0.306 4.044 4.350 0.000 0.000 0.199 92 E C 1.985 178.532 176.600 -0.088 0.000 1.011 92 E CA 2.013 58.376 56.400 -0.062 0.000 0.815 92 E CB -0.288 29.389 29.700 -0.038 0.000 0.755 92 E HN 0.449 nan 8.360 nan 0.000 0.451 93 Q N 0.657 120.388 119.800 -0.115 0.000 2.118 93 Q HA -0.218 4.122 4.340 0.000 0.000 0.211 93 Q C 1.887 177.735 176.000 -0.254 0.000 0.998 93 Q CA 2.844 58.515 55.803 -0.221 0.000 0.872 93 Q CB -0.675 27.910 28.738 -0.254 0.000 0.925 93 Q HN 0.311 nan 8.270 nan 0.000 0.414 94 A N 0.067 122.782 122.820 -0.176 0.000 1.825 94 A HA -0.256 4.064 4.320 0.000 0.000 0.214 94 A C 2.048 179.655 177.584 0.038 0.000 1.206 94 A CA 1.719 53.697 52.037 -0.098 0.000 0.609 94 A CB -0.948 17.922 19.000 -0.218 0.000 0.851 94 A HN 0.604 nan 8.150 nan 0.000 0.445 95 Q N -0.969 118.789 119.800 -0.069 0.000 2.224 95 Q HA -0.299 4.041 4.340 0.000 0.000 0.213 95 Q C 2.341 178.371 176.000 0.050 0.000 0.998 95 Q CA 2.199 57.989 55.803 -0.021 0.000 0.895 95 Q CB -0.273 28.422 28.738 -0.072 0.000 0.926 95 Q HN 0.667 nan 8.270 nan 0.000 0.417 96 R N -0.501 120.035 120.500 0.060 0.000 2.062 96 R HA -0.157 4.183 4.340 0.000 0.000 0.231 96 R C 1.921 178.366 176.300 0.241 0.000 1.136 96 R CA 1.264 57.432 56.100 0.114 0.000 0.948 96 R CB -0.187 30.172 30.300 0.099 0.000 0.845 96 R HN 0.241 nan 8.270 nan 0.000 0.430 97 Y N 1.333 121.685 120.300 0.086 0.000 2.315 97 Y HA -0.194 4.356 4.550 0.000 0.000 0.288 97 Y C 2.166 178.139 175.900 0.122 0.000 1.154 97 Y CA 1.121 59.311 58.100 0.151 0.000 1.229 97 Y CB -0.340 38.267 38.460 0.246 0.000 0.980 97 Y HN 0.116 nan 8.280 nan 0.000 0.540 98 K N -0.015 120.526 120.400 0.235 0.000 2.283 98 K HA -0.086 4.234 4.320 0.000 0.000 0.202 98 K C 1.512 177.999 176.600 -0.187 0.000 1.048 98 K CA 0.768 56.931 56.287 -0.208 0.000 0.948 98 K CB -0.143 32.324 32.500 -0.056 0.000 0.742 98 K HN 0.320 nan 8.250 nan 0.000 0.458 99 L N 0.445 121.637 121.223 -0.051 0.000 2.529 99 L HA 0.035 4.375 4.340 0.000 0.000 0.223 99 L C 1.804 178.640 176.870 -0.058 0.000 1.113 99 L CA 0.045 54.851 54.840 -0.056 0.000 0.861 99 L CB 0.011 42.059 42.059 -0.020 0.000 1.012 99 L HN 0.141 nan 8.230 nan 0.000 0.461 100 L N -0.299 120.893 121.223 -0.051 0.000 2.162 100 L HA -0.061 4.279 4.340 0.000 0.000 0.205 100 L C 2.574 179.378 176.870 -0.111 0.000 1.086 100 L CA 0.681 55.475 54.840 -0.078 0.000 0.778 100 L CB -0.356 41.638 42.059 -0.109 0.000 0.928 100 L HN 0.189 nan 8.230 nan 0.000 0.446 101 V N -2.245 117.585 119.914 -0.140 0.000 2.427 101 V HA -0.103 4.017 4.120 0.000 0.000 0.248 101 V C 2.692 178.714 176.094 -0.120 0.000 1.051 101 V CA 1.321 63.540 62.300 -0.134 0.000 1.048 101 V CB -1.386 30.331 31.823 -0.177 0.000 0.666 101 V HN 0.299 nan 8.190 nan 0.000 0.456 102 A N 0.289 123.028 122.820 -0.136 0.000 2.032 102 A HA -0.218 4.102 4.320 0.000 0.000 0.221 102 A C 1.588 179.129 177.584 -0.072 0.000 1.165 102 A CA 2.127 54.101 52.037 -0.104 0.000 0.645 102 A CB -0.550 18.390 19.000 -0.099 0.000 0.807 102 A HN 0.654 nan 8.150 nan 0.000 0.453 103 D N -1.024 119.336 120.400 -0.068 0.000 2.623 103 D HA 0.175 4.815 4.640 0.000 0.000 0.252 103 D C 0.065 176.334 176.300 -0.051 0.000 1.294 103 D CA 0.007 53.977 54.000 -0.051 0.000 0.824 103 D CB 0.420 41.195 40.800 -0.042 0.000 1.070 103 D HN 0.312 nan 8.370 nan 0.000 0.487 104 Q N -0.803 118.963 119.800 -0.057 0.000 2.264 104 Q HA -0.298 4.042 4.340 0.000 0.000 0.207 104 Q C 1.425 177.389 176.000 -0.060 0.000 0.702 104 Q CA 1.182 56.953 55.803 -0.053 0.000 1.411 104 Q CB -2.108 26.607 28.738 -0.039 0.000 1.717 104 Q HN 0.459 nan 8.270 nan 0.000 0.683 105 A N 0.132 122.911 122.820 -0.068 0.000 2.131 105 A HA 0.155 4.475 4.320 0.000 0.000 0.220 105 A C 1.104 178.622 177.584 -0.111 0.000 1.158 105 A CA 1.499 53.491 52.037 -0.075 0.000 0.665 105 A CB 0.290 19.249 19.000 -0.069 0.000 0.795 105 A HN 0.351 nan 8.150 nan 0.000 0.460 106 V N -0.456 119.379 119.914 -0.132 0.000 2.969 106 V HA 0.476 4.596 4.120 0.000 0.000 0.304 106 V C 0.012 176.039 176.094 -0.112 0.000 1.192 106 V CA -0.285 61.908 62.300 -0.178 0.000 0.962 106 V CB 2.145 33.745 31.823 -0.373 0.000 1.045 106 V HN 0.599 nan 8.190 nan 0.000 0.428 107 S N 4.809 120.461 115.700 -0.081 0.000 2.576 107 S HA 0.236 4.706 4.470 0.000 0.000 0.272 107 S C 0.888 175.495 174.600 0.012 0.000 1.352 107 S CA 0.167 58.350 58.200 -0.028 0.000 1.021 107 S CB 0.797 63.989 63.200 -0.013 0.000 0.887 107 S HN 0.835 nan 8.310 nan 0.000 0.542 108 K N 0.383 120.804 120.400 0.036 0.000 2.147 108 K HA -0.167 4.153 4.320 0.000 0.000 0.205 108 K C 2.302 178.970 176.600 0.114 0.000 1.049 108 K CA 1.398 57.740 56.287 0.092 0.000 0.936 108 K CB -0.236 32.304 32.500 0.067 0.000 0.722 108 K HN 0.676 nan 8.250 nan 0.000 0.446 109 Q N 1.622 121.461 119.800 0.066 0.000 2.020 109 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 109 Q C 1.849 177.892 176.000 0.072 0.000 0.982 109 Q CA 1.813 57.651 55.803 0.057 0.000 0.838 109 Q CB -0.131 28.628 28.738 0.036 0.000 0.899 109 Q HN 0.300 nan 8.270 nan 0.000 0.423 110 Q N -1.254 118.589 119.800 0.072 0.000 2.030 110 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 110 Q C 1.972 178.101 176.000 0.216 0.000 0.986 110 Q CA 1.803 57.676 55.803 0.117 0.000 0.843 110 Q CB -0.505 28.239 28.738 0.009 0.000 0.904 110 Q HN 0.533 nan 8.270 nan 0.000 0.420 111 Y N 0.969 121.329 120.300 0.099 0.000 2.256 111 Y HA -0.271 4.279 4.550 -0.000 0.000 0.288 111 Y C 2.034 178.020 175.900 0.142 0.000 1.155 111 Y CA 1.151 59.358 58.100 0.178 0.000 1.203 111 Y CB -0.459 38.045 38.460 0.074 0.000 0.980 111 Y HN 0.112 nan 8.280 nan 0.000 0.530 112 A N 0.409 123.201 122.820 -0.047 0.000 1.835 112 A HA -0.203 4.117 4.320 0.000 0.000 0.215 112 A C 2.081 179.593 177.584 -0.121 0.000 1.199 112 A CA 1.912 53.879 52.037 -0.116 0.000 0.615 112 A CB -1.082 17.924 19.000 0.011 0.000 0.838 112 A HN 0.530 nan 8.150 nan 0.000 0.444 113 D N 0.231 120.615 120.400 -0.026 0.000 2.172 113 D HA -0.185 4.455 4.640 0.000 0.000 0.196 113 D C 2.165 178.442 176.300 -0.039 0.000 0.999 113 D CA 1.621 55.614 54.000 -0.011 0.000 0.856 113 D CB -0.416 40.404 40.800 0.033 0.000 0.934 113 D HN 0.456 nan 8.370 nan 0.000 0.453 114 A N 1.607 124.396 122.820 -0.051 0.000 1.828 114 A HA -0.220 4.100 4.320 0.000 0.000 0.215 114 A C 2.027 179.527 177.584 -0.140 0.000 1.203 114 A CA 1.573 53.546 52.037 -0.106 0.000 0.614 114 A CB -0.904 18.050 19.000 -0.075 0.000 0.844 114 A HN 0.181 nan 8.150 nan 0.000 0.445 115 N N 0.509 119.021 118.700 -0.314 0.000 2.334 115 N HA -0.159 4.581 4.740 0.000 0.000 0.187 115 N C 1.743 177.240 175.510 -0.022 0.000 1.016 115 N CA 1.405 54.340 53.050 -0.192 0.000 0.879 115 N CB -0.252 37.983 38.487 -0.419 0.000 0.965 115 N HN 0.429 nan 8.380 nan 0.000 0.438 116 A N 0.883 123.663 122.820 -0.067 0.000 1.841 116 A HA 0.043 4.363 4.320 0.000 0.000 0.214 116 A C 2.449 180.025 177.584 -0.014 0.000 1.195 116 A CA 1.872 53.891 52.037 -0.030 0.000 0.611 116 A CB -1.135 17.845 19.000 -0.033 0.000 0.835 116 A HN 0.378 nan 8.150 nan 0.000 0.443 117 A N -1.474 121.340 122.820 -0.011 0.000 1.940 117 A HA -0.145 4.175 4.320 0.000 0.000 0.219 117 A C 2.138 179.727 177.584 0.007 0.000 1.176 117 A CA 1.846 53.878 52.037 -0.009 0.000 0.631 117 A CB -0.897 18.096 19.000 -0.013 0.000 0.814 117 A HN 0.837 nan 8.150 nan 0.000 0.446 118 Y N 0.636 120.893 120.300 -0.073 0.000 2.165 118 Y HA -0.203 4.347 4.550 -0.000 0.000 0.286 118 Y C 1.860 177.738 175.900 -0.037 0.000 1.155 118 Y CA 1.915 59.980 58.100 -0.057 0.000 1.164 118 Y CB -0.420 38.003 38.460 -0.062 0.000 0.978 118 Y HN 0.223 nan 8.280 nan 0.000 0.513 119 L N -0.040 121.036 121.223 -0.245 0.000 2.093 119 L HA -0.242 4.098 4.340 0.000 0.000 0.208 119 L C 2.591 179.326 176.870 -0.225 0.000 1.085 119 L CA 1.559 56.213 54.840 -0.310 0.000 0.755 119 L CB -0.675 41.321 42.059 -0.105 0.000 0.904 119 L HN 0.293 nan 8.230 nan 0.000 0.435 120 Q N -0.469 119.251 119.800 -0.133 0.000 2.061 120 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 120 Q C 2.418 178.355 176.000 -0.105 0.000 0.984 120 Q CA 1.897 57.646 55.803 -0.091 0.000 0.846 120 Q CB -0.182 28.524 28.738 -0.053 0.000 0.902 120 Q HN 0.451 nan 8.270 nan 0.000 0.421 121 S N 1.112 116.735 115.700 -0.129 0.000 2.354 121 S HA -0.204 4.266 4.470 0.000 0.000 0.219 121 S C 1.815 176.329 174.600 -0.143 0.000 1.035 121 S CA 1.384 59.517 58.200 -0.112 0.000 1.037 121 S CB -0.328 62.815 63.200 -0.094 0.000 0.956 121 S HN 0.287 nan 8.310 nan 0.000 0.428 122 K N 1.222 121.460 120.400 -0.270 0.000 2.144 122 K HA -0.228 4.092 4.320 0.000 0.000 0.209 122 K C 2.092 178.614 176.600 -0.130 0.000 1.047 122 K CA 1.362 57.503 56.287 -0.243 0.000 0.927 122 K CB -0.365 31.873 32.500 -0.436 0.000 0.716 122 K HN 0.337 nan 8.250 nan 0.000 0.454 123 A N 0.775 123.521 122.820 -0.124 0.000 1.845 123 A HA -0.101 4.219 4.320 0.000 0.000 0.215 123 A C 2.358 179.925 177.584 -0.028 0.000 1.195 123 A CA 1.926 53.923 52.037 -0.066 0.000 0.616 123 A CB -1.113 17.850 19.000 -0.060 0.000 0.832 123 A HN 0.469 nan 8.150 nan 0.000 0.443 124 A N -0.532 122.272 122.820 -0.026 0.000 1.892 124 A HA -0.113 4.207 4.320 0.000 0.000 0.218 124 A C 2.262 179.870 177.584 0.040 0.000 1.188 124 A CA 2.183 54.223 52.037 0.006 0.000 0.631 124 A CB -1.215 17.784 19.000 -0.002 0.000 0.822 124 A HN 0.478 nan 8.150 nan 0.000 0.447 125 V N 0.083 120.016 119.914 0.031 0.000 2.287 125 V HA -0.286 3.834 4.120 0.000 0.000 0.248 125 V C 2.647 178.827 176.094 0.144 0.000 1.053 125 V CA 2.570 64.926 62.300 0.093 0.000 1.027 125 V CB -0.808 31.043 31.823 0.046 0.000 0.646 125 V HN 0.759 nan 8.190 nan 0.000 0.447 126 E N 0.273 120.515 120.200 0.070 0.000 2.118 126 E HA -0.275 4.075 4.350 0.000 0.000 0.195 126 E C 2.108 178.733 176.600 0.042 0.000 0.992 126 E CA 1.768 58.199 56.400 0.051 0.000 0.804 126 E CB -0.339 29.370 29.700 0.016 0.000 0.741 126 E HN 0.607 nan 8.360 nan 0.000 0.458 127 Q N -0.229 119.599 119.800 0.047 0.000 2.123 127 Q HA 0.078 4.418 4.340 0.000 0.000 0.199 127 Q C 1.930 177.966 176.000 0.060 0.000 0.966 127 Q CA 1.788 57.618 55.803 0.046 0.000 0.845 127 Q CB -0.554 28.209 28.738 0.043 0.000 0.907 127 Q HN 0.312 nan 8.270 nan 0.000 0.439 128 A N 0.676 123.560 122.820 0.107 0.000 1.877 128 A HA -0.210 4.110 4.320 0.000 0.000 0.216 128 A C 2.162 179.759 177.584 0.022 0.000 1.186 128 A CA 1.626 53.757 52.037 0.156 0.000 0.620 128 A CB -0.703 18.486 19.000 0.315 0.000 0.822 128 A HN 0.425 nan 8.150 nan 0.000 0.443 129 R N -0.163 120.315 120.500 -0.038 0.000 2.094 129 R HA -0.164 4.176 4.340 0.000 0.000 0.239 129 R C 1.999 178.149 176.300 -0.251 0.000 1.137 129 R CA 2.123 58.017 56.100 -0.344 0.000 0.943 129 R CB -0.491 29.707 30.300 -0.171 0.000 0.850 129 R HN 0.577 nan 8.270 nan 0.000 0.433 130 I N 1.172 121.666 120.570 -0.127 0.000 2.208 130 I HA -0.307 3.863 4.170 0.000 0.000 0.245 130 I C 1.908 177.990 176.117 -0.058 0.000 1.097 130 I CA 1.194 62.423 61.300 -0.118 0.000 1.363 130 I CB -0.522 37.478 38.000 0.000 0.000 1.051 130 I HN 0.269 nan 8.210 nan 0.000 0.413 131 N N 0.810 119.490 118.700 -0.034 0.000 2.166 131 N HA -0.157 4.583 4.740 0.000 0.000 0.186 131 N C 1.830 177.147 175.510 -0.321 0.000 1.019 131 N CA 1.089 54.060 53.050 -0.131 0.000 0.856 131 N CB -0.432 37.949 38.487 -0.176 0.000 0.993 131 N HN 0.195 nan 8.380 nan 0.000 0.426 132 L N 2.002 123.076 121.223 -0.249 0.000 2.017 132 L HA -0.073 4.267 4.340 0.000 0.000 0.208 132 L C 2.331 179.081 176.870 -0.199 0.000 1.073 132 L CA 1.579 56.290 54.840 -0.215 0.000 0.745 132 L CB -0.812 41.112 42.059 -0.225 0.000 0.894 132 L HN 0.069 nan 8.230 nan 0.000 0.432 133 R N -1.829 118.524 120.500 -0.244 0.000 2.117 133 R HA -0.239 4.101 4.340 0.000 0.000 0.243 133 R C 2.120 178.287 176.300 -0.221 0.000 1.143 133 R CA 1.837 57.780 56.100 -0.261 0.000 0.968 133 R CB -0.405 29.672 30.300 -0.371 0.000 0.863 133 R HN 0.415 nan 8.270 nan 0.000 0.444 134 Y N 0.195 120.390 120.300 -0.175 0.000 2.616 134 Y HA -0.091 4.459 4.550 -0.000 0.000 0.296 134 Y C 2.372 178.192 175.900 -0.134 0.000 1.154 134 Y CA 1.443 59.453 58.100 -0.149 0.000 1.325 134 Y CB -0.182 38.175 38.460 -0.170 0.000 1.007 134 Y HN 0.247 nan 8.280 nan 0.000 0.542 135 T N -2.527 112.016 114.554 -0.019 0.000 3.072 135 T HA -0.075 4.275 4.350 0.000 0.000 0.266 135 T C 0.719 175.454 174.700 0.058 0.000 1.127 135 T CA 0.485 62.593 62.100 0.013 0.000 1.107 135 T CB -0.223 68.667 68.868 0.037 0.000 0.910 135 T HN 0.117 nan 8.240 nan 0.000 0.513 136 K N 2.248 122.673 120.400 0.042 0.000 2.290 136 K HA 0.453 4.773 4.320 0.000 0.000 0.250 136 K C -0.848 175.804 176.600 0.086 0.000 1.092 136 K CA -0.505 55.819 56.287 0.062 0.000 1.006 136 K CB 1.360 33.875 32.500 0.024 0.000 1.549 136 K HN 0.103 nan 8.250 nan 0.000 0.436 137 V N 5.124 125.122 119.914 0.140 0.000 2.509 137 V HA -0.029 4.091 4.120 0.000 0.000 0.297 137 V C 0.476 176.647 176.094 0.130 0.000 1.014 137 V CA 0.343 62.738 62.300 0.158 0.000 1.127 137 V CB -0.427 31.544 31.823 0.246 0.000 0.925 137 V HN 0.524 nan 8.190 nan 0.000 0.480 138 L N 3.462 124.732 121.223 0.079 0.000 2.304 138 L HA 0.595 4.935 4.340 0.000 0.000 0.268 138 L C 0.389 177.267 176.870 0.014 0.000 1.010 138 L CA -0.579 54.282 54.840 0.035 0.000 0.813 138 L CB 1.633 43.699 42.059 0.012 0.000 1.315 138 L HN 0.533 nan 8.230 nan 0.000 0.445 139 S N 1.187 116.873 115.700 -0.023 0.000 2.489 139 S HA 0.287 4.757 4.470 0.000 0.000 0.277 139 S C -1.404 173.183 174.600 -0.023 0.000 1.230 139 S CA -1.395 56.778 58.200 -0.045 0.000 1.053 139 S CB 0.894 64.045 63.200 -0.081 0.000 0.955 139 S HN 0.464 nan 8.310 nan 0.000 0.488 140 P HA 0.075 nan 4.420 nan 0.000 0.225 140 P C 0.371 177.666 177.300 -0.008 0.000 1.156 140 P CA 0.691 63.788 63.100 -0.006 0.000 0.787 140 P CB -0.201 31.499 31.700 -0.001 0.000 0.802 141 I N -5.041 115.520 120.570 -0.015 0.000 2.994 141 I HA 0.507 4.677 4.170 0.000 0.000 0.306 141 I C -0.963 175.145 176.117 -0.014 0.000 1.195 141 I CA -1.295 60.001 61.300 -0.007 0.000 1.001 141 I CB 2.396 40.398 38.000 0.005 0.000 1.244 141 I HN -0.422 nan 8.210 nan 0.000 0.437 142 S N 1.931 117.629 115.700 -0.004 0.000 2.545 142 S HA 0.824 5.294 4.470 0.000 0.000 0.275 142 S C 0.160 174.757 174.600 -0.005 0.000 1.299 142 S CA 0.290 58.483 58.200 -0.011 0.000 1.048 142 S CB 0.994 64.191 63.200 -0.006 0.000 0.938 142 S HN 1.135 nan 8.310 nan 0.000 0.496 143 G N 1.775 110.564 108.800 -0.017 0.000 2.325 143 G HA2 0.345 4.305 3.960 0.000 0.000 0.295 143 G HA3 0.345 4.305 3.960 0.000 0.000 0.295 143 G C -1.600 173.286 174.900 -0.022 0.000 1.274 143 G CA -1.091 44.003 45.100 -0.010 0.000 0.857 143 G HN 0.653 nan 8.290 nan 0.000 0.499 144 R N 0.143 120.635 120.500 -0.014 0.000 2.198 144 R HA 0.616 4.956 4.340 0.000 0.000 0.339 144 R C -0.503 175.783 176.300 -0.022 0.000 1.020 144 R CA -0.598 55.495 56.100 -0.012 0.000 0.864 144 R CB 0.593 30.893 30.300 0.001 0.000 1.105 144 R HN 0.540 nan 8.270 nan 0.000 0.463 145 I N 4.532 125.076 120.570 -0.044 0.000 2.396 145 I HA 0.371 4.541 4.170 0.000 0.000 0.292 145 I C 0.460 176.595 176.117 0.030 0.000 0.999 145 I CA 0.025 61.280 61.300 -0.075 0.000 1.310 145 I CB 1.364 39.197 38.000 -0.279 0.000 1.404 145 I HN 0.856 nan 8.210 nan 0.000 0.496 146 G N 6.550 115.384 108.800 0.057 0.000 3.022 146 G HA2 0.377 4.337 3.960 0.000 0.000 0.157 146 G HA3 0.377 4.337 3.960 0.000 0.000 0.157 146 G C -0.307 174.704 174.900 0.185 0.000 1.468 146 G CA -0.778 44.382 45.100 0.101 0.000 1.058 146 G HN 0.600 nan 8.290 nan 0.000 0.581 147 R N -0.318 120.265 120.500 0.139 0.000 2.734 147 R HA 0.334 4.674 4.340 0.000 0.000 0.266 147 R C -0.010 176.428 176.300 0.230 0.000 1.044 147 R CA 0.172 56.361 56.100 0.148 0.000 1.128 147 R CB 0.709 31.063 30.300 0.090 0.000 1.010 147 R HN 0.339 nan 8.270 nan 0.000 0.461 148 S N 0.982 116.827 115.700 0.241 0.000 2.420 148 S HA 0.307 4.777 4.470 0.000 0.000 0.313 148 S C 0.705 175.428 174.600 0.206 0.000 1.079 148 S CA -0.641 57.771 58.200 0.353 0.000 1.104 148 S CB 1.230 64.636 63.200 0.345 0.000 0.969 148 S HN 0.690 nan 8.310 nan 0.000 0.471 149 A N 4.606 127.529 122.820 0.173 0.000 2.258 149 A HA 0.393 4.713 4.320 0.000 0.000 0.206 149 A C 0.386 178.015 177.584 0.075 0.000 1.222 149 A CA 0.085 52.181 52.037 0.097 0.000 0.822 149 A CB -0.163 18.878 19.000 0.069 0.000 0.804 149 A HN 0.678 nan 8.150 nan 0.000 0.483 150 V N 0.181 120.159 119.914 0.106 0.000 2.789 150 V HA 0.465 4.585 4.120 0.000 0.000 0.311 150 V C 0.317 176.467 176.094 0.094 0.000 1.073 150 V CA -0.120 62.214 62.300 0.055 0.000 0.921 150 V CB 2.307 34.107 31.823 -0.037 0.000 1.009 150 V HN 0.496 nan 8.190 nan 0.000 0.426 151 T N 0.947 115.534 114.554 0.055 0.000 2.944 151 T HA 0.660 5.010 4.350 0.000 0.000 0.284 151 T C -0.064 174.671 174.700 0.059 0.000 1.010 151 T CA -0.685 61.447 62.100 0.054 0.000 1.025 151 T CB 1.523 70.408 68.868 0.028 0.000 1.079 151 T HN 0.579 nan 8.240 nan 0.000 0.516 152 E N -0.260 119.971 120.200 0.052 0.000 2.425 152 E HA 0.403 4.753 4.350 0.000 0.000 0.258 152 E C 1.569 178.191 176.600 0.036 0.000 1.151 152 E CA 1.250 57.683 56.400 0.055 0.000 0.958 152 E CB -0.257 29.464 29.700 0.035 0.000 0.968 152 E HN 1.079 nan 8.360 nan 0.000 0.451 153 G N 0.429 109.250 108.800 0.036 0.000 2.284 153 G HA2 -0.378 3.582 3.960 0.000 0.000 0.268 153 G HA3 -0.378 3.582 3.960 0.000 0.000 0.268 153 G C 0.530 175.440 174.900 0.016 0.000 0.980 153 G CA 0.465 45.579 45.100 0.024 0.000 0.631 153 G HN 0.790 nan 8.290 nan 0.000 0.548 154 A N -0.627 122.202 122.820 0.015 0.000 2.366 154 A HA 0.653 4.973 4.320 0.000 0.000 0.250 154 A C 0.305 177.887 177.584 -0.003 0.000 1.099 154 A CA 0.645 52.684 52.037 0.003 0.000 0.794 154 A CB 0.538 19.537 19.000 -0.002 0.000 1.056 154 A HN 1.581 nan 8.150 nan 0.000 0.499 155 L N 1.359 122.577 121.223 -0.009 0.000 2.295 155 L HA 0.638 4.978 4.340 0.000 0.000 0.285 155 L C -0.314 176.544 176.870 -0.021 0.000 1.035 155 L CA -0.319 54.516 54.840 -0.009 0.000 0.806 155 L CB 1.590 43.645 42.059 -0.007 0.000 1.214 155 L HN 0.719 nan 8.230 nan 0.000 0.426 156 V N 1.312 121.213 119.914 -0.022 0.000 2.680 156 V HA 0.937 5.057 4.120 0.000 0.000 0.309 156 V C -0.312 175.768 176.094 -0.024 0.000 1.052 156 V CA -0.029 62.248 62.300 -0.040 0.000 0.908 156 V CB 1.485 33.264 31.823 -0.073 0.000 1.001 156 V HN 0.913 nan 8.190 nan 0.000 0.431 157 T N -0.171 114.363 114.554 -0.034 0.000 2.886 157 T HA 0.454 4.804 4.350 0.000 0.000 0.292 157 T C -0.355 174.315 174.700 -0.050 0.000 1.012 157 T CA -0.570 61.512 62.100 -0.029 0.000 0.982 157 T CB 1.402 70.259 68.868 -0.019 0.000 1.018 157 T HN 0.916 nan 8.240 nan 0.000 0.451 158 N N 1.395 120.059 118.700 -0.061 0.000 2.418 158 N HA 0.335 5.075 4.740 0.000 0.000 0.277 158 N C 1.406 176.869 175.510 -0.078 0.000 1.317 158 N CA 1.694 54.686 53.050 -0.097 0.000 0.922 158 N CB -0.590 37.822 38.487 -0.127 0.000 1.194 158 N HN 1.243 nan 8.380 nan 0.000 0.485 159 G N 2.568 111.323 108.800 -0.076 0.000 2.380 159 G HA2 -0.223 3.737 3.960 0.000 0.000 0.197 159 G HA3 -0.223 3.737 3.960 0.000 0.000 0.197 159 G C -0.226 174.647 174.900 -0.046 0.000 1.001 159 G CA 0.034 45.099 45.100 -0.058 0.000 0.668 159 G HN 0.853 nan 8.290 nan 0.000 0.483 160 Q N 0.762 120.535 119.800 -0.045 0.000 2.342 160 Q HA 0.467 4.807 4.340 0.000 0.000 0.330 160 Q C 1.592 177.572 176.000 -0.033 0.000 1.117 160 Q CA 0.852 56.633 55.803 -0.037 0.000 1.010 160 Q CB 0.823 29.538 28.738 -0.039 0.000 1.204 160 Q HN 1.032 nan 8.270 nan 0.000 0.400 161 A N 4.295 127.099 122.820 -0.025 0.000 1.865 161 A HA -0.210 4.110 4.320 0.000 0.000 0.217 161 A C 0.504 178.076 177.584 -0.020 0.000 1.191 161 A CA 1.612 53.637 52.037 -0.021 0.000 0.623 161 A CB -0.764 18.226 19.000 -0.016 0.000 0.826 161 A HN 0.924 nan 8.150 nan 0.000 0.444 162 N N 0.043 118.731 118.700 -0.019 0.000 2.513 162 N HA 0.441 5.181 4.740 0.000 0.000 0.268 162 N C -0.192 175.306 175.510 -0.021 0.000 1.180 162 N CA -0.037 53.003 53.050 -0.016 0.000 0.948 162 N CB 0.792 39.272 38.487 -0.012 0.000 1.083 162 N HN 0.518 nan 8.380 nan 0.000 0.455 163 A N 2.331 125.144 122.820 -0.011 0.000 2.351 163 A HA 0.161 4.481 4.320 0.000 0.000 0.257 163 A C 1.052 178.635 177.584 -0.002 0.000 1.087 163 A CA -0.215 51.817 52.037 -0.009 0.000 0.798 163 A CB 0.374 19.376 19.000 0.003 0.000 1.033 163 A HN 0.804 nan 8.150 nan 0.000 0.488 164 M N 0.584 120.179 119.600 -0.009 0.000 2.287 164 M HA 0.203 4.683 4.480 0.000 0.000 0.266 164 M C 0.789 177.172 176.300 0.139 0.000 1.079 164 M CA 1.800 57.099 55.300 -0.002 0.000 1.146 164 M CB -0.032 32.466 32.600 -0.169 0.000 1.374 164 M HN 0.882 nan 8.290 nan 0.000 0.435 165 A N -1.065 121.832 122.820 0.128 0.000 2.511 165 A HA 0.639 4.959 4.320 0.000 0.000 0.293 165 A C -1.082 176.528 177.584 0.044 0.000 1.098 165 A CA -0.759 51.356 52.037 0.130 0.000 0.643 165 A CB 0.959 20.078 19.000 0.197 0.000 1.302 165 A HN 0.036 nan 8.150 nan 0.000 0.446 166 T N 1.091 115.654 114.554 0.015 0.000 3.008 166 T HA 0.492 4.842 4.350 0.000 0.000 0.328 166 T C -0.464 174.216 174.700 -0.035 0.000 1.020 166 T CA -0.277 61.818 62.100 -0.007 0.000 1.043 166 T CB 0.824 69.697 68.868 0.008 0.000 1.010 166 T HN 0.724 nan 8.240 nan 0.000 0.466 167 V N 3.289 123.167 119.914 -0.060 0.000 2.924 167 V HA 0.403 4.523 4.120 0.000 0.000 0.305 167 V C 0.365 176.444 176.094 -0.025 0.000 1.073 167 V CA -0.058 62.202 62.300 -0.066 0.000 1.098 167 V CB 1.342 33.118 31.823 -0.078 0.000 1.000 167 V HN 0.922 nan 8.190 nan 0.000 0.484 168 Q N 3.040 122.833 119.800 -0.012 0.000 2.795 168 Q HA 0.211 4.551 4.340 0.000 0.000 0.220 168 Q C -0.711 175.305 176.000 0.026 0.000 0.795 168 Q CA -0.436 55.375 55.803 0.012 0.000 0.875 168 Q CB 0.942 29.688 28.738 0.013 0.000 1.467 168 Q HN 0.801 nan 8.270 nan 0.000 0.449 169 Q N 4.236 124.064 119.800 0.047 0.000 2.262 169 Q HA 0.015 4.355 4.340 0.000 0.000 0.298 169 Q C -0.187 175.853 176.000 0.068 0.000 1.083 169 Q CA 0.694 56.535 55.803 0.063 0.000 0.962 169 Q CB 0.568 29.381 28.738 0.126 0.000 1.104 169 Q HN 0.807 nan 8.270 nan 0.000 0.376 170 L N 2.881 124.113 121.223 0.016 0.000 2.966 170 L HA 0.332 4.672 4.340 0.000 0.000 0.262 170 L C -0.314 176.524 176.870 -0.055 0.000 1.165 170 L CA -0.146 54.694 54.840 -0.000 0.000 0.978 170 L CB 0.636 42.695 42.059 0.001 0.000 1.337 170 L HN 0.519 nan 8.230 nan 0.000 0.563 171 D N 1.433 121.768 120.400 -0.108 0.000 2.575 171 D HA 0.307 4.947 4.640 0.000 0.000 0.250 171 D C -2.368 173.731 176.300 -0.336 0.000 1.279 171 D CA -1.493 52.405 54.000 -0.169 0.000 0.925 171 D CB 2.317 43.059 40.800 -0.098 0.000 1.261 171 D HN -0.170 nan 8.370 nan 0.000 0.567 172 P HA 0.337 nan 4.420 nan 0.000 0.286 172 P C -0.630 176.428 177.300 -0.403 0.000 1.293 172 P CA -0.614 62.178 63.100 -0.515 0.000 0.770 172 P CB 1.207 32.482 31.700 -0.708 0.000 1.206 173 I N -1.215 119.236 120.570 -0.197 0.000 2.647 173 I HA 0.348 4.518 4.170 0.000 0.000 0.295 173 I C -0.959 175.181 176.117 0.039 0.000 1.078 173 I CA -1.130 60.142 61.300 -0.046 0.000 1.048 173 I CB 1.485 39.483 38.000 -0.005 0.000 1.239 173 I HN 0.115 nan 8.210 nan 0.000 0.421 174 Y N 5.108 125.517 120.300 0.182 0.000 2.316 174 Y HA 0.551 5.101 4.550 0.000 0.000 0.324 174 Y C -0.129 175.824 175.900 0.088 0.000 1.267 174 Y CA -0.531 57.647 58.100 0.131 0.000 1.311 174 Y CB 1.541 40.053 38.460 0.087 0.000 1.267 174 Y HN 0.170 nan 8.280 nan 0.000 0.516 175 V N 3.186 123.271 119.914 0.285 0.000 2.398 175 V HA 0.188 4.308 4.120 0.000 0.000 0.282 175 V C -1.124 175.027 176.094 0.094 0.000 1.014 175 V CA -1.116 61.289 62.300 0.174 0.000 0.838 175 V CB 1.194 33.159 31.823 0.238 0.000 1.018 175 V HN 0.634 nan 8.190 nan 0.000 0.432 176 D N 3.989 124.415 120.400 0.043 0.000 2.339 176 D HA 0.356 4.996 4.640 0.000 0.000 0.256 176 D C -0.009 176.292 176.300 0.001 0.000 1.214 176 D CA 0.316 54.310 54.000 -0.010 0.000 0.877 176 D CB 1.653 42.433 40.800 -0.032 0.000 1.111 176 D HN 0.394 nan 8.370 nan 0.000 0.478 177 V N 0.684 120.593 119.914 -0.007 0.000 2.513 177 V HA 0.700 4.820 4.120 0.000 0.000 0.299 177 V C 0.370 176.465 176.094 0.002 0.000 1.035 177 V CA -1.002 61.300 62.300 0.002 0.000 0.889 177 V CB 1.585 33.412 31.823 0.008 0.000 0.988 177 V HN 0.552 nan 8.190 nan 0.000 0.440 178 T N 1.614 116.174 114.554 0.010 0.000 2.786 178 T HA 0.725 5.075 4.350 0.000 0.000 0.283 178 T C -0.681 174.034 174.700 0.025 0.000 0.992 178 T CA -0.679 61.429 62.100 0.014 0.000 0.954 178 T CB 1.781 70.656 68.868 0.010 0.000 0.934 178 T HN 0.668 nan 8.240 nan 0.000 0.440 179 Q N 1.890 121.709 119.800 0.031 0.000 2.451 179 Q HA 0.481 4.821 4.340 0.000 0.000 0.281 179 Q C -2.950 173.069 176.000 0.032 0.000 1.099 179 Q CA -2.338 53.489 55.803 0.039 0.000 0.806 179 Q CB 2.455 31.228 28.738 0.058 0.000 1.419 179 Q HN 0.429 nan 8.270 nan 0.000 0.427 180 P HA 0.139 nan 4.420 nan 0.000 0.276 180 P C 0.458 177.771 177.300 0.023 0.000 1.235 180 P CA 0.281 63.394 63.100 0.022 0.000 0.772 180 P CB 0.779 32.490 31.700 0.019 0.000 0.871 181 S N 2.009 117.720 115.700 0.018 0.000 2.422 181 S HA -0.255 4.215 4.470 0.000 0.000 0.241 181 S C 1.902 176.511 174.600 0.014 0.000 1.076 181 S CA 2.466 60.676 58.200 0.017 0.000 1.066 181 S CB -1.027 62.179 63.200 0.010 0.000 0.890 181 S HN 0.755 nan 8.310 nan 0.000 0.465 182 T N 0.369 114.930 114.554 0.012 0.000 2.643 182 T HA -0.024 4.326 4.350 0.000 0.000 0.264 182 T C 1.932 176.638 174.700 0.010 0.000 1.045 182 T CA 1.481 63.585 62.100 0.007 0.000 1.155 182 T CB -0.904 67.968 68.868 0.006 0.000 0.863 182 T HN 0.383 nan 8.240 nan 0.000 0.420 183 A N 1.777 124.609 122.820 0.019 0.000 1.927 183 A HA -0.017 4.303 4.320 0.000 0.000 0.220 183 A C 2.399 180.005 177.584 0.037 0.000 1.185 183 A CA 1.985 54.040 52.037 0.029 0.000 0.639 183 A CB -1.087 17.937 19.000 0.040 0.000 0.820 183 A HN 0.549 nan 8.150 nan 0.000 0.451 184 L N -1.178 120.072 121.223 0.046 0.000 2.083 184 L HA -0.081 4.259 4.340 0.000 0.000 0.209 184 L C 2.159 179.027 176.870 -0.003 0.000 1.083 184 L CA 1.779 56.659 54.840 0.067 0.000 0.752 184 L CB -0.620 41.487 42.059 0.080 0.000 0.899 184 L HN 0.287 nan 8.230 nan 0.000 0.433 185 L N 0.004 121.217 121.223 -0.016 0.000 2.046 185 L HA -0.184 4.156 4.340 0.000 0.000 0.208 185 L C 2.820 179.645 176.870 -0.074 0.000 1.077 185 L CA 2.101 56.913 54.840 -0.047 0.000 0.747 185 L CB -0.869 41.173 42.059 -0.028 0.000 0.896 185 L HN 0.435 nan 8.230 nan 0.000 0.432 186 R N -0.612 119.861 120.500 -0.045 0.000 2.115 186 R HA -0.219 4.121 4.340 0.000 0.000 0.239 186 R C 2.323 178.572 176.300 -0.085 0.000 1.133 186 R CA 2.284 58.357 56.100 -0.046 0.000 0.935 186 R CB -0.655 29.637 30.300 -0.014 0.000 0.853 186 R HN 0.388 nan 8.270 nan 0.000 0.433 187 L N 0.333 121.503 121.223 -0.088 0.000 2.079 187 L HA -0.160 4.180 4.340 0.000 0.000 0.210 187 L C 2.828 179.423 176.870 -0.459 0.000 1.081 187 L CA 1.494 56.238 54.840 -0.161 0.000 0.752 187 L CB -0.372 41.698 42.059 0.019 0.000 0.896 187 L HN 0.292 nan 8.230 nan 0.000 0.433 188 R N -0.582 119.626 120.500 -0.486 0.000 2.120 188 R HA -0.132 4.208 4.340 0.000 0.000 0.234 188 R C 2.398 178.509 176.300 -0.315 0.000 1.123 188 R CA 1.033 56.805 56.100 -0.547 0.000 0.975 188 R CB -0.206 29.902 30.300 -0.319 0.000 0.866 188 R HN 0.399 nan 8.270 nan 0.000 0.446 189 R N 0.768 121.147 120.500 -0.202 0.000 2.052 189 R HA -0.066 4.274 4.340 0.000 0.000 0.226 189 R C 2.067 178.299 176.300 -0.113 0.000 1.145 189 R CA 1.118 57.143 56.100 -0.125 0.000 0.952 189 R CB -0.183 30.069 30.300 -0.081 0.000 0.847 189 R HN 0.309 nan 8.270 nan 0.000 0.431 190 E N 0.877 121.013 120.200 -0.107 0.000 2.233 190 E HA -0.250 4.100 4.350 0.000 0.000 0.199 190 E C 1.905 178.464 176.600 -0.068 0.000 1.004 190 E CA 1.147 57.507 56.400 -0.067 0.000 0.819 190 E CB -0.163 29.512 29.700 -0.042 0.000 0.738 190 E HN 0.137 nan 8.360 nan 0.000 0.478 191 L N 0.716 121.860 121.223 -0.132 0.000 2.068 191 L HA 0.048 4.388 4.340 0.000 0.000 0.204 191 L C 2.285 179.119 176.870 -0.060 0.000 1.076 191 L CA 1.911 56.697 54.840 -0.091 0.000 0.753 191 L CB -0.781 41.172 42.059 -0.176 0.000 0.910 191 L HN -0.006 nan 8.230 nan 0.000 0.439 192 A N -0.416 122.352 122.820 -0.085 0.000 1.917 192 A HA -0.253 4.067 4.320 0.000 0.000 0.219 192 A C 2.403 179.968 177.584 -0.033 0.000 1.182 192 A CA 2.548 54.553 52.037 -0.054 0.000 0.633 192 A CB -1.220 17.743 19.000 -0.061 0.000 0.819 192 A HN 0.714 nan 8.150 nan 0.000 0.448 193 S N -1.836 113.843 115.700 -0.034 0.000 2.354 193 S HA 0.355 4.825 4.470 0.000 0.000 0.200 193 S C 1.540 176.134 174.600 -0.010 0.000 1.055 193 S CA 1.607 59.795 58.200 -0.020 0.000 1.077 193 S CB -0.622 62.566 63.200 -0.020 0.000 0.992 193 S HN 1.423 nan 8.310 nan 0.000 0.423 194 G N -0.856 107.940 108.800 -0.007 0.000 4.474 194 G HA2 0.086 4.046 3.960 0.000 0.000 0.202 194 G HA3 0.086 4.046 3.960 0.000 0.000 0.202 194 G C 0.829 175.735 174.900 0.010 0.000 0.708 194 G CA 0.201 45.304 45.100 0.004 0.000 0.806 194 G HN 0.401 nan 8.290 nan 0.000 0.508 195 Q N -0.562 119.242 119.800 0.006 0.000 2.389 195 Q HA -0.020 4.320 4.340 0.000 0.000 0.213 195 Q C 0.084 176.101 176.000 0.027 0.000 0.989 195 Q CA 0.807 56.618 55.803 0.013 0.000 0.891 195 Q CB -0.050 28.693 28.738 0.007 0.000 0.923 195 Q HN 0.325 nan 8.270 nan 0.000 0.455 196 L N 0.001 121.244 121.223 0.033 0.000 2.342 196 L HA 0.202 4.542 4.340 0.000 0.000 0.271 196 L C -0.413 176.494 176.870 0.062 0.000 1.008 196 L CA -0.275 54.601 54.840 0.061 0.000 0.818 196 L CB 1.951 44.064 42.059 0.091 0.000 1.296 196 L HN -0.107 nan 8.230 nan 0.000 0.427 197 E N 2.546 122.787 120.200 0.068 0.000 1.881 197 E HA 0.043 4.393 4.350 0.000 0.000 0.264 197 E C -0.093 176.547 176.600 0.066 0.000 1.243 197 E CA -0.184 56.250 56.400 0.058 0.000 0.965 197 E CB 0.020 29.752 29.700 0.053 0.000 1.055 197 E HN 0.260 nan 8.360 nan 0.000 0.412 198 R N 2.209 122.745 120.500 0.061 0.000 2.501 198 R HA -0.090 4.250 4.340 0.000 0.000 0.319 198 R C 0.627 176.958 176.300 0.052 0.000 0.913 198 R CA 0.322 56.462 56.100 0.067 0.000 1.104 198 R CB 0.342 30.672 30.300 0.050 0.000 0.901 198 R HN 0.566 nan 8.270 nan 0.000 0.407 199 A N 3.656 126.508 122.820 0.054 0.000 2.014 199 A HA 0.282 4.602 4.320 0.000 0.000 0.210 199 A C 0.780 178.378 177.584 0.023 0.000 1.188 199 A CA 1.023 53.076 52.037 0.026 0.000 0.731 199 A CB 0.425 19.424 19.000 -0.000 0.000 0.858 199 A HN 0.798 nan 8.150 nan 0.000 0.464 200 G N -1.747 107.076 108.800 0.039 0.000 2.600 200 G HA2 0.393 4.353 3.960 0.000 0.000 0.293 200 G HA3 0.393 4.353 3.960 0.000 0.000 0.293 200 G C -0.701 174.229 174.900 0.050 0.000 1.408 200 G CA 0.131 45.252 45.100 0.035 0.000 0.782 200 G HN -0.095 nan 8.290 nan 0.000 0.482 201 D N -0.876 119.549 120.400 0.042 0.000 2.254 201 D HA -0.130 4.510 4.640 0.000 0.000 0.201 201 D C 1.342 177.679 176.300 0.062 0.000 0.998 201 D CA 1.931 55.957 54.000 0.043 0.000 0.885 201 D CB 0.320 41.141 40.800 0.034 0.000 0.915 201 D HN 0.269 nan 8.370 nan 0.000 0.460 202 N N -1.677 117.076 118.700 0.089 0.000 2.193 202 N HA 0.294 5.034 4.740 0.000 0.000 0.236 202 N C -1.531 174.135 175.510 0.260 0.000 1.347 202 N CA 0.014 53.152 53.050 0.148 0.000 0.812 202 N CB 0.895 39.454 38.487 0.120 0.000 1.297 202 N HN 0.064 nan 8.380 nan 0.000 0.499 203 A N -0.208 122.715 122.820 0.173 0.000 2.423 203 A HA 0.923 5.243 4.320 0.000 0.000 0.304 203 A C -0.805 176.855 177.584 0.126 0.000 1.104 203 A CA -0.450 51.644 52.037 0.096 0.000 0.757 203 A CB 1.323 20.295 19.000 -0.046 0.000 1.313 203 A HN 0.184 nan 8.150 nan 0.000 0.423 204 A N 0.868 123.729 122.820 0.069 0.000 2.320 204 A HA 0.685 5.005 4.320 0.000 0.000 0.334 204 A C -0.084 177.498 177.584 -0.002 0.000 1.147 204 A CA -0.647 51.455 52.037 0.109 0.000 0.820 204 A CB 0.597 19.742 19.000 0.241 0.000 1.218 204 A HN 0.758 nan 8.150 nan 0.000 0.482 205 K N 0.099 120.515 120.400 0.026 0.000 2.326 205 K HA 0.483 4.803 4.320 0.000 0.000 0.275 205 K C -0.689 175.925 176.600 0.023 0.000 1.018 205 K CA 0.008 56.301 56.287 0.010 0.000 0.962 205 K CB 0.851 33.371 32.500 0.034 0.000 0.953 205 K HN 0.557 nan 8.250 nan 0.000 0.475 206 V N -0.972 118.958 119.914 0.026 0.000 3.087 206 V HA 0.457 4.577 4.120 0.000 0.000 0.306 206 V C -0.579 175.685 176.094 0.283 0.000 1.187 206 V CA -1.210 61.154 62.300 0.106 0.000 0.999 206 V CB 1.640 33.497 31.823 0.056 0.000 1.049 206 V HN 0.848 nan 8.190 nan 0.000 0.431 207 S N 2.413 118.294 115.700 0.302 0.000 2.621 207 S HA 0.897 5.367 4.470 0.000 0.000 0.302 207 S C -1.070 173.696 174.600 0.276 0.000 1.093 207 S CA -0.669 57.721 58.200 0.316 0.000 1.017 207 S CB 1.896 65.197 63.200 0.168 0.000 1.077 207 S HN 1.199 nan 8.310 nan 0.000 0.517 208 L N 1.678 122.911 121.223 0.017 0.000 2.346 208 L HA 0.654 4.994 4.340 0.000 0.000 0.276 208 L C -0.542 176.299 176.870 -0.048 0.000 1.006 208 L CA -0.397 54.338 54.840 -0.174 0.000 0.817 208 L CB 1.719 43.227 42.059 -0.918 0.000 1.272 208 L HN 0.942 nan 8.230 nan 0.000 0.421 209 K N 5.853 126.262 120.400 0.014 0.000 2.449 209 K HA 0.473 4.793 4.320 0.000 0.000 0.257 209 K C -0.904 175.732 176.600 0.060 0.000 0.989 209 K CA -0.571 55.745 56.287 0.048 0.000 0.916 209 K CB 0.642 33.181 32.500 0.064 0.000 1.136 209 K HN 0.710 nan 8.250 nan 0.000 0.439 210 L N 2.735 123.977 121.223 0.032 0.000 2.472 210 L HA -0.029 4.311 4.340 0.000 0.000 0.273 210 L C 1.878 178.798 176.870 0.083 0.000 1.254 210 L CA 0.269 55.129 54.840 0.033 0.000 0.823 210 L CB 0.326 42.400 42.059 0.025 0.000 1.096 210 L HN 0.825 nan 8.230 nan 0.000 0.521 211 E N 0.575 120.830 120.200 0.091 0.000 2.110 211 E HA -0.258 4.092 4.350 0.000 0.000 0.193 211 E C 1.468 178.118 176.600 0.085 0.000 0.988 211 E CA 1.565 58.039 56.400 0.124 0.000 0.804 211 E CB 0.058 29.843 29.700 0.141 0.000 0.745 211 E HN 0.842 nan 8.360 nan 0.000 0.458 212 D N -1.268 119.168 120.400 0.060 0.000 2.178 212 D HA -0.124 4.516 4.640 0.000 0.000 0.201 212 D C 1.483 177.802 176.300 0.032 0.000 0.980 212 D CA 1.547 55.572 54.000 0.042 0.000 0.842 212 D CB 0.145 40.965 40.800 0.034 0.000 0.948 212 D HN 0.412 nan 8.370 nan 0.000 0.472 213 G N 0.086 108.906 108.800 0.035 0.000 2.421 213 G HA2 -0.210 3.750 3.960 0.000 0.000 0.188 213 G HA3 -0.210 3.750 3.960 0.000 0.000 0.188 213 G C 0.359 175.271 174.900 0.020 0.000 1.001 213 G CA 0.285 45.396 45.100 0.019 0.000 0.693 213 G HN 0.691 nan 8.290 nan 0.000 0.479 214 S N 0.153 115.869 115.700 0.026 0.000 2.573 214 S HA 0.495 4.965 4.470 0.000 0.000 0.277 214 S C 0.091 174.712 174.600 0.035 0.000 1.346 214 S CA 0.330 58.545 58.200 0.026 0.000 1.034 214 S CB 1.782 64.999 63.200 0.028 0.000 0.879 214 S HN 0.668 nan 8.310 nan 0.000 0.528 215 Q N 0.933 120.750 119.800 0.029 0.000 2.296 215 Q HA 0.296 4.636 4.340 0.000 0.000 0.257 215 Q C -1.278 174.754 176.000 0.054 0.000 0.942 215 Q CA -0.564 55.261 55.803 0.038 0.000 0.939 215 Q CB 0.492 29.242 28.738 0.021 0.000 1.198 215 Q HN 0.692 nan 8.270 nan 0.000 0.429 216 Y N 7.721 127.968 120.300 -0.089 0.000 2.569 216 Y HA 0.126 4.676 4.550 0.000 0.000 0.332 216 Y C -1.531 174.319 175.900 -0.083 0.000 1.120 216 Y CA -1.768 56.261 58.100 -0.119 0.000 1.416 216 Y CB 0.792 39.110 38.460 -0.236 0.000 1.210 216 Y HN 0.713 nan 8.280 nan 0.000 0.528 217 P HA -0.226 nan 4.420 nan 0.000 0.217 217 P C -0.141 176.959 177.300 -0.334 0.000 1.148 217 P CA 1.535 64.412 63.100 -0.371 0.000 0.834 217 P CB 0.339 31.812 31.700 -0.379 0.000 0.783 218 L N -0.951 119.946 121.223 -0.543 0.000 2.400 218 L HA 0.447 4.787 4.340 0.000 0.000 0.264 218 L C 0.657 177.644 176.870 0.195 0.000 1.061 218 L CA -1.000 53.769 54.840 -0.119 0.000 0.799 218 L CB 0.817 42.848 42.059 -0.046 0.000 1.240 218 L HN -0.138 nan 8.230 nan 0.000 0.461 219 E N -0.533 119.817 120.200 0.249 0.000 2.212 219 E HA 0.640 4.990 4.350 0.000 0.000 0.268 219 E C -0.874 175.936 176.600 0.350 0.000 0.902 219 E CA -0.529 56.082 56.400 0.352 0.000 0.779 219 E CB 2.108 31.915 29.700 0.178 0.000 1.172 219 E HN 0.676 nan 8.360 nan 0.000 0.409 220 G N 1.988 110.931 108.800 0.238 0.000 2.730 220 G HA2 0.485 4.445 3.960 0.000 0.000 0.289 220 G HA3 0.485 4.445 3.960 0.000 0.000 0.289 220 G C -1.252 173.409 174.900 -0.398 0.000 1.341 220 G CA -1.136 43.760 45.100 -0.339 0.000 0.932 220 G HN 0.639 nan 8.290 nan 0.000 0.481 221 R N -0.840 119.449 120.500 -0.353 0.000 2.349 221 R HA 0.622 4.962 4.340 0.000 0.000 0.299 221 R C -1.002 175.113 176.300 -0.309 0.000 1.027 221 R CA -0.774 55.179 56.100 -0.245 0.000 0.958 221 R CB 1.546 31.762 30.300 -0.138 0.000 1.047 221 R HN 0.312 nan 8.270 nan 0.000 0.468 222 L N 3.035 124.080 121.223 -0.297 0.000 2.321 222 L HA 0.271 4.611 4.340 0.000 0.000 0.272 222 L C -0.574 175.992 176.870 -0.507 0.000 1.050 222 L CA -0.338 54.270 54.840 -0.386 0.000 0.893 222 L CB 0.714 42.520 42.059 -0.421 0.000 1.272 222 L HN 0.639 nan 8.230 nan 0.000 0.435 223 E N 3.419 123.433 120.200 -0.310 0.000 2.376 223 E HA -0.030 4.320 4.350 0.000 0.000 0.266 223 E C 0.196 176.620 176.600 -0.292 0.000 1.009 223 E CA 0.349 56.621 56.400 -0.213 0.000 0.902 223 E CB 0.645 30.305 29.700 -0.067 0.000 0.972 223 E HN 0.528 nan 8.360 nan 0.000 0.439 224 F N 0.507 120.455 119.950 -0.004 0.000 2.754 224 F HA -0.035 4.492 4.527 -0.000 0.000 0.297 224 F C 1.724 177.517 175.800 -0.010 0.000 1.122 224 F CA 0.051 58.047 58.000 -0.006 0.000 1.400 224 F CB 0.199 39.198 39.000 -0.003 0.000 1.117 224 F HN 0.192 nan 8.300 nan 0.000 0.587 225 S N 1.766 117.543 115.700 0.130 0.000 2.544 225 S HA 0.007 4.477 4.470 0.000 0.000 0.290 225 S C 0.149 174.770 174.600 0.034 0.000 1.276 225 S CA -0.765 57.477 58.200 0.069 0.000 1.075 225 S CB -0.099 63.122 63.200 0.036 0.000 0.849 225 S HN 0.390 nan 8.310 nan 0.000 0.494 226 E N 3.650 123.869 120.200 0.031 0.000 2.373 226 E HA 0.262 4.612 4.350 0.000 0.000 0.267 226 E C 0.478 177.065 176.600 -0.022 0.000 1.032 226 E CA -0.572 55.833 56.400 0.009 0.000 0.889 226 E CB 0.801 30.510 29.700 0.014 0.000 0.984 226 E HN 0.296 nan 8.360 nan 0.000 0.425 227 V N 0.980 120.867 119.914 -0.044 0.000 3.379 227 V HA 0.238 4.358 4.120 0.000 0.000 0.249 227 V C 0.090 176.149 176.094 -0.059 0.000 1.184 227 V CA 0.275 62.532 62.300 -0.071 0.000 1.106 227 V CB -0.152 31.598 31.823 -0.123 0.000 0.826 227 V HN 0.629 nan 8.190 nan 0.000 0.465 228 S N -0.430 115.244 115.700 -0.044 0.000 2.543 228 S HA 0.683 5.153 4.470 0.000 0.000 0.274 228 S C -1.014 173.573 174.600 -0.021 0.000 1.149 228 S CA -0.521 57.658 58.200 -0.035 0.000 0.866 228 S CB 2.679 65.853 63.200 -0.042 0.000 1.111 228 S HN 0.088 nan 8.310 nan 0.000 0.457 229 V N 0.992 120.897 119.914 -0.016 0.000 2.735 229 V HA 0.587 4.707 4.120 0.000 0.000 0.310 229 V C -0.993 175.096 176.094 -0.008 0.000 1.061 229 V CA -0.826 61.469 62.300 -0.009 0.000 0.913 229 V CB 2.042 33.862 31.823 -0.005 0.000 1.005 229 V HN 0.892 nan 8.190 nan 0.000 0.428 230 D N 1.918 122.315 120.400 -0.005 0.000 2.500 230 D HA 0.263 4.903 4.640 0.000 0.000 0.219 230 D C 1.024 177.323 176.300 -0.003 0.000 1.137 230 D CA -0.286 53.712 54.000 -0.004 0.000 0.946 230 D CB 1.195 41.994 40.800 -0.002 0.000 1.022 230 D HN 0.618 nan 8.370 nan 0.000 0.518 231 E N 1.391 121.589 120.200 -0.004 0.000 2.253 231 E HA -0.181 4.169 4.350 0.000 0.000 0.202 231 E C 1.870 178.469 176.600 -0.002 0.000 1.014 231 E CA 1.553 57.952 56.400 -0.003 0.000 0.823 231 E CB 0.093 29.791 29.700 -0.004 0.000 0.736 231 E HN 0.650 nan 8.360 nan 0.000 0.478 232 G N -0.277 108.522 108.800 -0.002 0.000 2.616 232 G HA2 -0.237 3.723 3.960 0.000 0.000 0.215 232 G HA3 -0.237 3.723 3.960 0.000 0.000 0.215 232 G C 1.533 176.434 174.900 0.000 0.000 1.284 232 G CA 1.254 46.354 45.100 -0.001 0.000 0.823 232 G HN 0.284 nan 8.290 nan 0.000 0.569 233 T N 0.786 115.341 114.554 0.001 0.000 3.051 233 T HA 0.255 4.605 4.350 0.000 0.000 0.269 233 T C 1.981 176.683 174.700 0.003 0.000 1.127 233 T CA 1.393 63.495 62.100 0.002 0.000 1.107 233 T CB -0.263 68.607 68.868 0.003 0.000 0.898 233 T HN 1.296 nan 8.240 nan 0.000 0.517 234 G N 1.489 110.290 108.800 0.002 0.000 2.189 234 G HA2 -0.298 3.662 3.960 0.000 0.000 0.267 234 G HA3 -0.298 3.662 3.960 0.000 0.000 0.267 234 G C 0.419 175.322 174.900 0.005 0.000 0.975 234 G CA 0.482 45.584 45.100 0.003 0.000 0.644 234 G HN 0.798 nan 8.290 nan 0.000 0.537 235 S N -0.826 114.877 115.700 0.005 0.000 2.585 235 S HA 0.599 5.069 4.470 0.000 0.000 0.273 235 S C 0.558 175.162 174.600 0.007 0.000 1.339 235 S CA 0.255 58.460 58.200 0.008 0.000 1.028 235 S CB 1.186 64.391 63.200 0.008 0.000 0.906 235 S HN 1.071 nan 8.310 nan 0.000 0.528 236 V N 2.692 122.613 119.914 0.012 0.000 2.815 236 V HA 0.602 4.722 4.120 0.000 0.000 0.314 236 V C 0.214 176.312 176.094 0.007 0.000 1.064 236 V CA -0.828 61.478 62.300 0.010 0.000 0.952 236 V CB 1.909 33.744 31.823 0.021 0.000 1.020 236 V HN 0.885 nan 8.190 nan 0.000 0.439 237 T N 4.251 118.801 114.554 -0.006 0.000 2.809 237 T HA 0.720 5.070 4.350 0.000 0.000 0.284 237 T C -0.554 174.126 174.700 -0.033 0.000 0.992 237 T CA -0.235 61.854 62.100 -0.019 0.000 0.957 237 T CB 0.508 69.357 68.868 -0.032 0.000 0.942 237 T HN 0.624 nan 8.240 nan 0.000 0.439 238 I N 1.252 121.802 120.570 -0.033 0.000 2.910 238 I HA 0.762 4.932 4.170 0.000 0.000 0.310 238 I C -0.423 175.643 176.117 -0.085 0.000 1.043 238 I CA -1.500 59.766 61.300 -0.056 0.000 1.053 238 I CB 2.034 40.011 38.000 -0.039 0.000 1.242 238 I HN 0.299 nan 8.210 nan 0.000 0.452 239 R N 1.975 122.408 120.500 -0.112 0.000 2.562 239 R HA 0.794 5.134 4.340 0.000 0.000 0.298 239 R C -0.958 175.312 176.300 -0.050 0.000 0.961 239 R CA -0.809 55.237 56.100 -0.090 0.000 0.881 239 R CB 2.182 32.357 30.300 -0.208 0.000 1.159 239 R HN 0.867 nan 8.270 nan 0.000 0.450 240 A N 2.294 125.108 122.820 -0.010 0.000 2.324 240 A HA 0.599 4.919 4.320 0.000 0.000 0.330 240 A C -0.599 176.953 177.584 -0.053 0.000 1.165 240 A CA -0.638 51.320 52.037 -0.131 0.000 0.813 240 A CB 1.324 20.220 19.000 -0.173 0.000 1.197 240 A HN 0.433 nan 8.150 nan 0.000 0.484 241 V N 2.765 122.549 119.914 -0.216 0.000 2.350 241 V HA 0.428 4.548 4.120 0.000 0.000 0.285 241 V C -1.051 174.854 176.094 -0.314 0.000 1.014 241 V CA -0.136 62.080 62.300 -0.140 0.000 0.831 241 V CB 0.198 31.994 31.823 -0.045 0.000 1.000 241 V HN 0.705 nan 8.190 nan 0.000 0.433 242 F N 5.562 125.489 119.950 -0.039 0.000 2.470 242 F HA 0.666 5.193 4.527 0.000 0.000 0.329 242 F C -2.219 173.555 175.800 -0.043 0.000 1.072 242 F CA -2.659 55.328 58.000 -0.021 0.000 0.989 242 F CB 1.787 40.758 39.000 -0.047 0.000 1.193 242 F HN 0.282 nan 8.300 nan 0.000 0.481 243 P HA 0.219 nan 4.420 nan 0.000 0.284 243 P C -0.880 176.527 177.300 0.180 0.000 1.253 243 P CA -0.297 62.873 63.100 0.116 0.000 0.800 243 P CB 0.672 32.431 31.700 0.097 0.000 0.961 244 N N 2.792 121.536 118.700 0.073 0.000 2.687 244 N HA 0.169 4.909 4.740 0.000 0.000 0.275 244 N C -1.967 173.564 175.510 0.036 0.000 1.789 244 N CA -1.932 51.174 53.050 0.093 0.000 0.806 244 N CB 0.468 38.974 38.487 0.031 0.000 1.256 244 N HN 0.163 nan 8.380 nan 0.000 0.500 245 P HA 0.040 nan 4.420 nan 0.000 0.229 245 P C -0.032 177.271 177.300 0.004 0.000 1.160 245 P CA 0.836 63.937 63.100 0.001 0.000 0.777 245 P CB 0.577 32.273 31.700 -0.007 0.000 0.814 246 N N -0.281 118.431 118.700 0.020 0.000 2.204 246 N HA 0.028 4.768 4.740 0.000 0.000 0.219 246 N C 0.351 175.875 175.510 0.023 0.000 1.151 246 N CA -0.209 52.850 53.050 0.014 0.000 0.867 246 N CB -0.453 38.039 38.487 0.008 0.000 1.043 246 N HN 0.049 nan 8.380 nan 0.000 0.516 247 N N 1.344 120.061 118.700 0.027 0.000 2.708 247 N HA -0.194 4.546 4.740 0.000 0.000 0.251 247 N C 0.495 176.023 175.510 0.031 0.000 1.123 247 N CA 0.567 53.630 53.050 0.022 0.000 0.739 247 N CB -0.541 37.953 38.487 0.010 0.000 1.113 247 N HN 0.496 nan 8.380 nan 0.000 0.561 248 E N -0.159 120.080 120.200 0.064 0.000 2.204 248 E HA -0.040 4.310 4.350 0.000 0.000 0.195 248 E C 0.506 177.130 176.600 0.040 0.000 0.990 248 E CA 0.679 57.125 56.400 0.076 0.000 0.821 248 E CB 0.182 29.974 29.700 0.154 0.000 0.750 248 E HN 0.413 nan 8.360 nan 0.000 0.477 249 L N 1.784 123.011 121.223 0.008 0.000 2.289 249 L HA 0.395 4.735 4.340 0.000 0.000 0.285 249 L C -0.318 176.522 176.870 -0.050 0.000 1.049 249 L CA -0.386 54.408 54.840 -0.077 0.000 0.804 249 L CB 1.009 42.951 42.059 -0.194 0.000 1.195 249 L HN -0.027 nan 8.230 nan 0.000 0.428 250 L N 3.800 124.989 121.223 -0.056 0.000 2.354 250 L HA 0.563 4.903 4.340 0.000 0.000 0.264 250 L C -2.400 174.436 176.870 -0.057 0.000 1.008 250 L CA -2.144 52.671 54.840 -0.042 0.000 0.819 250 L CB 2.409 44.448 42.059 -0.034 0.000 1.339 250 L HN 0.301 nan 8.230 nan 0.000 0.420 251 P HA 0.103 nan 4.420 nan 0.000 0.266 251 P C 0.636 177.874 177.300 -0.103 0.000 1.195 251 P CA 0.835 63.904 63.100 -0.052 0.000 0.768 251 P CB 0.698 32.383 31.700 -0.026 0.000 0.838 252 G N 1.515 110.224 108.800 -0.152 0.000 2.234 252 G HA2 -0.254 3.706 3.960 0.000 0.000 0.235 252 G HA3 -0.254 3.706 3.960 0.000 0.000 0.235 252 G C 0.228 174.868 174.900 -0.433 0.000 0.997 252 G CA -0.267 44.669 45.100 -0.273 0.000 0.623 252 G HN 0.456 nan 8.290 nan 0.000 0.514 253 M N 0.803 120.237 119.600 -0.277 0.000 2.248 253 M HA 0.402 4.882 4.480 0.000 0.000 0.345 253 M C -0.219 175.922 176.300 -0.265 0.000 1.243 253 M CA 0.391 55.544 55.300 -0.243 0.000 1.090 253 M CB 0.118 32.643 32.600 -0.126 0.000 1.683 253 M HN 0.061 nan 8.290 nan 0.000 0.450 254 F N 3.196 123.126 119.950 -0.034 0.000 2.404 254 F HA 0.462 4.989 4.527 0.000 0.000 0.358 254 F C 0.391 176.152 175.800 -0.064 0.000 1.120 254 F CA -0.666 57.301 58.000 -0.055 0.000 1.144 254 F CB 0.424 39.405 39.000 -0.032 0.000 1.133 254 F HN 0.339 nan 8.300 nan 0.000 0.495 255 V N 0.734 120.675 119.914 0.045 0.000 3.119 255 V HA 0.705 4.825 4.120 0.000 0.000 0.311 255 V C -1.445 174.537 176.094 -0.186 0.000 1.259 255 V CA -0.905 61.397 62.300 0.004 0.000 1.067 255 V CB 2.376 34.182 31.823 -0.028 0.000 1.123 255 V HN 0.615 nan 8.190 nan 0.000 0.463 256 H N 0.175 119.271 119.070 0.043 0.000 2.782 256 H HA 0.840 5.396 4.556 0.000 0.000 0.347 256 H C -0.041 175.330 175.328 0.071 0.000 1.038 256 H CA 0.451 56.534 56.048 0.057 0.000 1.255 256 H CB 1.724 31.514 29.762 0.046 0.000 1.623 256 H HN 1.186 nan 8.280 nan 0.000 0.525 257 A N 3.115 126.050 122.820 0.192 0.000 2.328 257 A HA 0.405 4.725 4.320 0.000 0.000 0.284 257 A C -0.386 177.308 177.584 0.182 0.000 1.160 257 A CA -0.650 51.516 52.037 0.215 0.000 0.818 257 A CB 0.426 19.539 19.000 0.189 0.000 1.087 257 A HN 0.774 nan 8.150 nan 0.000 0.504 258 Q N 1.511 121.417 119.800 0.176 0.000 2.325 258 Q HA 0.525 4.865 4.340 0.000 0.000 0.262 258 Q C -1.203 174.869 176.000 0.120 0.000 0.968 258 Q CA -0.185 55.697 55.803 0.131 0.000 0.877 258 Q CB 2.227 31.031 28.738 0.110 0.000 1.253 258 Q HN 0.691 nan 8.270 nan 0.000 0.448 259 L N 2.310 123.595 121.223 0.102 0.000 2.313 259 L HA 0.418 4.758 4.340 0.000 0.000 0.283 259 L C -0.243 176.677 176.870 0.083 0.000 1.013 259 L CA -0.450 54.449 54.840 0.097 0.000 0.816 259 L CB 1.539 43.664 42.059 0.110 0.000 1.236 259 L HN 0.733 nan 8.230 nan 0.000 0.419 260 Q N 2.116 121.963 119.800 0.078 0.000 2.337 260 Q HA 0.452 4.792 4.340 0.000 0.000 0.255 260 Q C 0.296 176.332 176.000 0.061 0.000 0.997 260 Q CA 0.097 55.938 55.803 0.063 0.000 0.925 260 Q CB 0.716 29.488 28.738 0.057 0.000 1.212 260 Q HN 0.822 nan 8.270 nan 0.000 0.436 261 E N 1.134 121.366 120.200 0.053 0.000 2.370 261 E HA 0.507 4.857 4.350 0.000 0.000 0.194 261 E C 1.036 177.657 176.600 0.034 0.000 1.057 261 E CA 0.431 56.859 56.400 0.046 0.000 1.011 261 E CB -0.514 29.212 29.700 0.044 0.000 1.132 261 E HN 2.364 nan 8.360 nan 0.000 0.450 262 G N -1.835 106.985 108.800 0.033 0.000 2.829 262 G HA2 0.284 4.244 3.960 0.000 0.000 0.628 262 G HA3 0.284 4.244 3.960 0.000 0.000 0.628 262 G C 0.235 175.148 174.900 0.022 0.000 1.412 262 G CA -0.151 44.965 45.100 0.026 0.000 0.864 262 G HN 1.527 nan 8.290 nan 0.000 0.544 263 V N -0.574 119.351 119.914 0.018 0.000 2.459 263 V HA 1.004 5.124 4.120 0.000 0.000 0.295 263 V C 0.648 176.750 176.094 0.013 0.000 1.029 263 V CA 0.295 62.605 62.300 0.015 0.000 0.874 263 V CB 1.106 32.938 31.823 0.014 0.000 0.985 263 V HN 2.093 nan 8.190 nan 0.000 0.438 264 K N 3.366 123.773 120.400 0.011 0.000 2.316 264 K HA 0.598 4.918 4.320 0.000 0.000 0.289 264 K C 1.059 177.663 176.600 0.008 0.000 1.070 264 K CA 0.525 56.818 56.287 0.009 0.000 0.928 264 K CB 0.128 32.634 32.500 0.009 0.000 1.039 264 K HN 1.894 nan 8.250 nan 0.000 0.480 265 Q N 1.073 120.877 119.800 0.007 0.000 1.954 265 Q HA 0.037 4.377 4.340 0.000 0.000 0.215 265 Q C 1.329 177.333 176.000 0.006 0.000 1.026 265 Q CA 3.098 58.904 55.803 0.006 0.000 0.881 265 Q CB -1.065 27.676 28.738 0.005 0.000 0.977 265 Q HN 1.904 nan 8.270 nan 0.000 0.416 266 K N -1.354 119.049 120.400 0.005 0.000 2.606 266 K HA 0.778 5.098 4.320 0.000 0.000 0.259 266 K C -0.656 175.947 176.600 0.004 0.000 1.001 266 K CA 0.160 56.450 56.287 0.005 0.000 0.881 266 K CB 0.877 33.379 32.500 0.004 0.000 1.288 266 K HN 1.608 nan 8.250 nan 0.000 0.452 267 A N 0.485 123.307 122.820 0.004 0.000 2.486 267 A HA 0.984 5.304 4.320 0.000 0.000 0.289 267 A C -0.097 177.489 177.584 0.004 0.000 1.176 267 A CA -0.058 51.982 52.037 0.004 0.000 0.757 267 A CB 0.825 19.828 19.000 0.005 0.000 1.337 267 A HN 2.247 nan 8.150 nan 0.000 0.423 268 I N -0.716 119.856 120.570 0.003 0.000 2.331 268 I HA 0.711 4.881 4.170 0.000 0.000 0.292 268 I C 0.206 176.325 176.117 0.003 0.000 0.998 268 I CA -0.239 61.063 61.300 0.003 0.000 1.267 268 I CB 0.307 38.308 38.000 0.003 0.000 1.386 268 I HN 1.659 nan 8.210 nan 0.000 0.476 269 L N 5.252 126.477 121.223 0.003 0.000 2.426 269 L HA 0.916 5.256 4.340 0.000 0.000 0.255 269 L C 0.721 177.593 176.870 0.003 0.000 1.080 269 L CA -0.452 54.390 54.840 0.004 0.000 0.960 269 L CB -0.090 41.971 42.059 0.004 0.000 1.326 269 L HN 1.879 nan 8.230 nan 0.000 0.441 270 A N 3.380 126.202 122.820 0.003 0.000 2.396 270 A HA 0.659 4.979 4.320 0.000 0.000 0.279 270 A C -2.115 175.470 177.584 0.002 0.000 1.165 270 A CA -1.172 50.866 52.037 0.002 0.000 0.824 270 A CB -0.499 18.502 19.000 0.002 0.000 1.100 270 A HN 0.661 nan 8.150 nan 0.000 0.516 271 P HA 0.246 nan 4.420 nan 0.000 0.266 271 P C 1.168 178.469 177.300 0.002 0.000 1.195 271 P CA 0.704 63.805 63.100 0.002 0.000 0.768 271 P CB 0.594 32.295 31.700 0.002 0.000 0.838 272 Q N 1.980 121.781 119.800 0.002 0.000 2.291 272 Q HA -0.142 4.198 4.340 0.000 0.000 0.206 272 Q C 2.178 178.179 176.000 0.002 0.000 0.976 272 Q CA 2.226 58.030 55.803 0.002 0.000 0.875 272 Q CB -1.705 27.035 28.738 0.002 0.000 0.927 272 Q HN 0.641 nan 8.270 nan 0.000 0.450 273 Q N -0.091 119.710 119.800 0.001 0.000 2.557 273 Q HA 0.354 4.694 4.340 0.000 0.000 0.217 273 Q C 1.610 177.611 176.000 0.001 0.000 0.978 273 Q CA 1.025 56.828 55.803 0.001 0.000 0.950 273 Q CB -0.323 28.416 28.738 0.001 0.000 0.991 273 Q HN 0.974 nan 8.270 nan 0.000 0.533 274 G N -2.048 106.753 108.800 0.001 0.000 4.530 274 G HA2 0.533 4.493 3.960 0.000 0.000 0.284 274 G HA3 0.533 4.493 3.960 0.000 0.000 0.284 274 G C -0.099 174.802 174.900 0.001 0.000 1.008 274 G CA 0.706 45.806 45.100 0.001 0.000 0.770 274 G HN 1.122 nan 8.290 nan 0.000 0.424 275 V N -1.093 118.822 119.914 0.001 0.000 3.007 275 V HA 1.049 5.169 4.120 0.000 0.000 0.311 275 V C -0.157 175.938 176.094 0.001 0.000 1.120 275 V CA -0.327 61.974 62.300 0.001 0.000 0.980 275 V CB 1.811 33.635 31.823 0.002 0.000 1.033 275 V HN 0.562 nan 8.190 nan 0.000 0.429 276 T N 1.082 115.637 114.554 0.001 0.000 2.896 276 T HA 1.020 5.370 4.350 0.000 0.000 0.297 276 T C -0.196 174.505 174.700 0.001 0.000 1.108 276 T CA -0.177 61.924 62.100 0.001 0.000 1.004 276 T CB 1.324 70.192 68.868 0.001 0.000 1.159 276 T HN 2.081 nan 8.240 nan 0.000 0.499 277 R N 1.125 121.626 120.500 0.001 0.000 2.363 277 R HA 0.738 5.078 4.340 0.000 0.000 0.297 277 R C -0.183 176.118 176.300 0.001 0.000 1.208 277 R CA 0.134 56.235 56.100 0.001 0.000 1.121 277 R CB -1.048 29.253 30.300 0.002 0.000 1.124 277 R HN 1.259 nan 8.270 nan 0.000 0.561 278 D N -0.143 120.257 120.400 0.001 0.000 2.341 278 D HA 0.691 5.331 4.640 0.000 0.000 0.245 278 D C 1.591 177.891 176.300 0.001 0.000 1.106 278 D CA 0.457 54.457 54.000 0.001 0.000 0.905 278 D CB 1.089 41.889 40.800 0.000 0.000 1.202 278 D HN 2.187 nan 8.370 nan 0.000 0.426 279 L N -1.769 119.454 121.223 0.001 0.000 4.496 279 L HA 0.227 4.567 4.340 0.000 0.000 0.419 279 L C 2.083 178.954 176.870 0.001 0.000 1.139 279 L CA 2.264 57.105 54.840 0.000 0.000 0.975 279 L CB -3.048 39.012 42.059 0.000 0.000 2.099 279 L HN 2.827 nan 8.230 nan 0.000 0.818 280 K N -2.609 117.792 120.400 0.001 0.000 3.244 280 K HA 0.384 4.704 4.320 0.000 0.000 0.270 280 K C 1.518 178.119 176.600 0.002 0.000 1.016 280 K CA 2.563 58.851 56.287 0.001 0.000 0.754 280 K CB -2.321 30.179 32.500 0.001 0.000 1.326 280 K HN 3.194 nan 8.250 nan 0.000 0.465 281 G N -2.391 106.410 108.800 0.001 0.000 4.371 281 G HA2 0.547 4.507 3.960 0.000 0.000 0.160 281 G HA3 0.547 4.507 3.960 0.000 0.000 0.160 281 G C 0.769 175.670 174.900 0.001 0.000 1.271 281 G CA 0.842 45.943 45.100 0.001 0.000 0.982 281 G HN 1.997 nan 8.290 nan 0.000 0.318 282 Q N 0.461 120.262 119.800 0.001 0.000 2.269 282 Q HA 0.618 4.958 4.340 0.000 0.000 0.300 282 Q C 0.235 176.235 176.000 0.001 0.000 1.070 282 Q CA 0.705 56.509 55.803 0.001 0.000 0.957 282 Q CB 0.022 28.761 28.738 0.000 0.000 1.131 282 Q HN 2.007 nan 8.270 nan 0.000 0.377 283 A N 2.554 125.374 122.820 0.001 0.000 2.260 283 A HA 0.821 5.141 4.320 0.000 0.000 0.308 283 A C 0.528 178.112 177.584 0.001 0.000 1.254 283 A CA 0.405 52.443 52.037 0.001 0.000 0.874 283 A CB 0.391 19.392 19.000 0.001 0.000 1.153 283 A HN 1.649 nan 8.150 nan 0.000 0.527 284 T N 0.468 115.023 114.554 0.001 0.000 2.886 284 T HA 0.803 5.153 4.350 0.000 0.000 0.292 284 T C -0.239 174.462 174.700 0.001 0.000 1.012 284 T CA -0.035 62.066 62.100 0.001 0.000 0.982 284 T CB 1.257 70.125 68.868 0.001 0.000 1.018 284 T HN 1.821 nan 8.240 nan 0.000 0.451 285 A N 0.726 123.547 122.820 0.001 0.000 2.435 285 A HA 1.044 5.364 4.320 0.000 0.000 0.296 285 A C -0.545 177.039 177.584 0.001 0.000 1.147 285 A CA -0.235 51.802 52.037 0.001 0.000 0.775 285 A CB 0.807 19.807 19.000 0.001 0.000 1.340 285 A HN 2.227 nan 8.150 nan 0.000 0.427 286 L N 0.151 121.374 121.223 0.001 0.000 2.372 286 L HA 0.902 5.242 4.340 0.000 0.000 0.273 286 L C -0.202 176.668 176.870 0.001 0.000 0.989 286 L CA -0.276 54.565 54.840 0.001 0.000 0.841 286 L CB 0.184 42.244 42.059 0.001 0.000 1.225 286 L HN 1.945 nan 8.230 nan 0.000 0.414 287 V N 1.719 121.633 119.914 0.001 0.000 3.074 287 V HA 0.978 5.098 4.120 0.000 0.000 0.314 287 V C 0.271 176.365 176.094 0.001 0.000 1.117 287 V CA -0.530 61.771 62.300 0.001 0.000 1.014 287 V CB 1.899 33.722 31.823 0.001 0.000 1.057 287 V HN 2.130 nan 8.190 nan 0.000 0.438 288 V N 2.142 122.056 119.914 0.001 0.000 2.370 288 V HA 0.741 4.861 4.120 0.000 0.000 0.283 288 V C 0.339 176.434 176.094 0.001 0.000 1.023 288 V CA -0.239 62.062 62.300 0.001 0.000 0.857 288 V CB 0.500 32.323 31.823 0.000 0.000 0.985 288 V HN 1.577 nan 8.190 nan 0.000 0.443 289 N N 2.987 121.687 118.700 0.000 0.000 2.285 289 N HA 0.533 5.273 4.740 0.000 0.000 0.262 289 N C 1.595 177.106 175.510 0.000 0.000 1.299 289 N CA 0.494 53.544 53.050 0.000 0.000 0.930 289 N CB 0.586 39.073 38.487 0.000 0.000 1.157 289 N HN 1.848 nan 8.380 nan 0.000 0.532 290 A N -1.570 121.250 122.820 0.000 0.000 2.019 290 A HA 0.165 4.485 4.320 0.000 0.000 0.219 290 A C 2.326 179.910 177.584 0.000 0.000 1.164 290 A CA 2.408 54.446 52.037 0.000 0.000 0.644 290 A CB -1.111 17.889 19.000 0.000 0.000 0.805 290 A HN 1.321 nan 8.150 nan 0.000 0.449 291 Q N -1.110 118.690 119.800 0.000 0.000 2.265 291 Q HA 0.340 4.680 4.340 0.000 0.000 0.217 291 Q C 0.866 176.866 176.000 0.000 0.000 0.916 291 Q CA 1.626 57.429 55.803 0.000 0.000 0.948 291 Q CB -2.233 26.505 28.738 0.000 0.000 1.020 291 Q HN 1.923 nan 8.270 nan 0.000 0.462 292 N N -2.356 116.344 118.700 0.000 0.000 2.650 292 N HA -0.121 4.619 4.740 0.000 0.000 0.249 292 N C 0.473 175.984 175.510 0.000 0.000 1.155 292 N CA 2.125 55.175 53.050 0.000 0.000 0.747 292 N CB -2.501 35.986 38.487 0.000 0.000 1.132 292 N HN 1.615 nan 8.380 nan 0.000 0.564 293 K N -0.622 119.779 120.400 0.000 0.000 2.164 293 K HA 1.016 5.336 4.320 0.000 0.000 0.258 293 K C 0.459 177.059 176.600 0.000 0.000 0.951 293 K CA 0.134 56.422 56.287 0.000 0.000 0.844 293 K CB 0.975 33.475 32.500 0.000 0.000 1.099 293 K HN 1.866 nan 8.250 nan 0.000 0.435 294 V N 0.451 120.365 119.914 0.000 0.000 2.649 294 V HA 0.744 4.864 4.120 0.000 0.000 0.292 294 V C 0.431 176.526 176.094 0.000 0.000 1.055 294 V CA 0.276 62.576 62.300 0.000 0.000 1.023 294 V CB 0.472 32.295 31.823 0.000 0.000 0.992 294 V HN 1.238 nan 8.190 nan 0.000 0.480 295 E N 2.172 122.372 120.200 0.000 0.000 2.404 295 E HA 0.980 5.330 4.350 0.000 0.000 0.264 295 E C -0.657 175.943 176.600 0.000 0.000 0.946 295 E CA -0.169 56.231 56.400 0.000 0.000 0.806 295 E CB 1.710 31.410 29.700 0.000 0.000 1.334 295 E HN 2.515 nan 8.360 nan 0.000 0.429 296 L N 0.221 121.444 121.223 0.000 0.000 2.401 296 L HA 0.950 5.290 4.340 0.000 0.000 0.263 296 L C 0.323 177.193 176.870 0.000 0.000 1.004 296 L CA -0.224 54.617 54.840 0.000 0.000 0.881 296 L CB 0.021 42.080 42.059 0.000 0.000 1.219 296 L HN 1.313 nan 8.230 nan 0.000 0.441 297 R N 2.141 122.641 120.500 0.000 0.000 2.460 297 R HA 0.955 5.295 4.340 0.000 0.000 0.303 297 R C -0.103 176.197 176.300 0.000 0.000 0.968 297 R CA 0.106 56.206 56.100 0.000 0.000 0.889 297 R CB 0.986 31.286 30.300 0.000 0.000 1.123 297 R HN 2.344 nan 8.270 nan 0.000 0.455 298 V N 1.433 121.347 119.914 0.000 0.000 2.408 298 V HA 0.725 4.845 4.120 0.000 0.000 0.267 298 V C 0.875 176.969 176.094 0.000 0.000 1.047 298 V CA -0.109 62.191 62.300 0.000 0.000 0.937 298 V CB 0.490 32.313 31.823 0.000 0.000 0.999 298 V HN 1.337 nan 8.190 nan 0.000 0.472 299 I N 3.642 124.212 120.570 0.001 0.000 2.783 299 I HA 0.921 5.091 4.170 0.000 0.000 0.312 299 I C 0.616 176.733 176.117 0.001 0.000 0.988 299 I CA -0.562 60.738 61.300 0.001 0.000 1.182 299 I CB 1.031 39.032 38.000 0.001 0.000 1.368 299 I HN 1.029 nan 8.210 nan 0.000 0.511 300 K N 3.457 123.858 120.400 0.001 0.000 2.901 300 K HA 0.836 5.156 4.320 0.000 0.000 0.199 300 K C -0.098 176.503 176.600 0.002 0.000 1.140 300 K CA 0.145 56.433 56.287 0.001 0.000 1.030 300 K CB 0.404 32.904 32.500 0.000 0.000 1.437 300 K HN 2.394 nan 8.250 nan 0.000 0.552 301 A N 0.425 123.246 122.820 0.002 0.000 2.276 301 A HA 0.602 4.922 4.320 0.000 0.000 0.300 301 A C 0.941 178.527 177.584 0.004 0.000 1.235 301 A CA 0.434 52.473 52.037 0.003 0.000 0.867 301 A CB -0.104 18.898 19.000 0.003 0.000 1.137 301 A HN 0.741 nan 8.150 nan 0.000 0.527 302 D N 1.788 122.191 120.400 0.005 0.000 2.856 302 D HA 0.400 5.040 4.640 0.000 0.000 0.283 302 D C 1.388 177.693 176.300 0.008 0.000 1.051 302 D CA 1.125 55.128 54.000 0.006 0.000 0.965 302 D CB -0.365 40.438 40.800 0.005 0.000 1.201 302 D HN 1.042 nan 8.370 nan 0.000 0.474 303 R N -0.923 119.582 120.500 0.009 0.000 2.747 303 R HA 0.817 5.157 4.340 0.000 0.000 0.278 303 R C 0.301 176.607 176.300 0.010 0.000 1.153 303 R CA 0.438 56.544 56.100 0.011 0.000 1.206 303 R CB -0.641 29.667 30.300 0.013 0.000 1.161 303 R HN 1.540 nan 8.270 nan 0.000 0.589 304 V N -1.017 118.903 119.914 0.011 0.000 2.559 304 V HA 0.661 4.781 4.120 0.000 0.000 0.289 304 V C -0.134 175.965 176.094 0.009 0.000 1.036 304 V CA -0.208 62.097 62.300 0.009 0.000 0.887 304 V CB 1.169 32.997 31.823 0.009 0.000 1.022 304 V HN 1.554 nan 8.190 nan 0.000 0.442 305 I N 3.776 124.350 120.570 0.007 0.000 2.328 305 I HA 0.881 5.051 4.170 0.000 0.000 0.287 305 I C 1.285 177.404 176.117 0.004 0.000 1.012 305 I CA 0.404 61.708 61.300 0.006 0.000 1.195 305 I CB 0.470 38.474 38.000 0.007 0.000 1.350 305 I HN 2.504 nan 8.210 nan 0.000 0.464 306 G N 3.301 112.103 108.800 0.003 0.000 3.729 306 G HA2 -0.228 3.732 3.960 0.000 0.000 0.327 306 G HA3 -0.228 3.732 3.960 0.000 0.000 0.327 306 G C 0.690 175.591 174.900 0.002 0.000 1.293 306 G CA 1.548 46.649 45.100 0.001 0.000 1.011 306 G HN 2.186 nan 8.290 nan 0.000 0.673 307 D N -0.241 120.160 120.400 0.002 0.000 2.525 307 D HA 0.704 5.344 4.640 0.000 0.000 0.231 307 D C 0.900 177.201 176.300 0.002 0.000 1.216 307 D CA 1.646 55.647 54.000 0.002 0.000 0.813 307 D CB -0.128 40.673 40.800 0.001 0.000 1.108 307 D HN 1.313 nan 8.370 nan 0.000 0.524 308 K N -1.159 119.242 120.400 0.003 0.000 2.185 308 K HA 0.784 5.104 4.320 0.000 0.000 0.240 308 K C -0.388 176.214 176.600 0.004 0.000 0.983 308 K CA -0.119 56.170 56.287 0.003 0.000 0.873 308 K CB 0.392 32.894 32.500 0.003 0.000 1.118 308 K HN 1.153 nan 8.250 nan 0.000 0.441 309 W N -0.146 121.156 121.300 0.004 0.000 2.532 309 W HA 0.625 5.285 4.660 0.000 0.000 0.321 309 W C 0.048 176.569 176.519 0.005 0.000 1.037 309 W CA -0.805 56.543 57.345 0.005 0.000 1.220 309 W CB -0.344 29.118 29.460 0.004 0.000 1.361 309 W HN 1.327 nan 8.180 nan 0.000 0.468 310 L N 3.041 124.268 121.223 0.006 0.000 2.536 310 L HA 0.624 4.964 4.340 0.000 0.000 0.282 310 L C 0.451 177.324 176.870 0.005 0.000 1.147 310 L CA -0.113 54.730 54.840 0.006 0.000 0.936 310 L CB -0.587 41.476 42.059 0.007 0.000 1.279 310 L HN 1.842 nan 8.230 nan 0.000 0.461 311 V N 3.334 123.250 119.914 0.004 0.000 2.415 311 V HA 0.541 4.661 4.120 0.000 0.000 0.267 311 V C 1.389 177.485 176.094 0.003 0.000 1.042 311 V CA 0.646 62.948 62.300 0.003 0.000 1.000 311 V CB -0.232 31.593 31.823 0.002 0.000 1.015 311 V HN 1.143 nan 8.190 nan 0.000 0.478 312 T N 2.964 117.520 114.554 0.002 0.000 2.896 312 T HA 0.471 4.821 4.350 0.000 0.000 0.263 312 T C 0.829 175.530 174.700 0.001 0.000 1.050 312 T CA 2.001 64.102 62.100 0.002 0.000 1.140 312 T CB -0.024 68.844 68.868 0.001 0.000 0.877 312 T HN 1.774 nan 8.240 nan 0.000 0.457 313 E N -0.762 119.438 120.200 0.001 0.000 2.428 313 E HA 0.545 4.895 4.350 0.000 0.000 0.307 313 E C 0.199 176.799 176.600 0.001 0.000 0.902 313 E CA 0.021 56.421 56.400 0.001 0.000 0.799 313 E CB 0.446 30.146 29.700 -0.000 0.000 1.351 313 E HN 0.987 nan 8.360 nan 0.000 0.392 314 G N -1.000 107.800 108.800 0.001 0.000 3.897 314 G HA2 0.530 4.490 3.960 0.000 0.000 0.207 314 G HA3 0.530 4.490 3.960 0.000 0.000 0.207 314 G C 0.282 175.183 174.900 0.001 0.000 0.872 314 G CA 0.749 45.850 45.100 0.001 0.000 0.872 314 G HN 1.932 nan 8.290 nan 0.000 0.442 315 L N 0.294 121.518 121.223 0.001 0.000 2.476 315 L HA 0.935 5.276 4.340 0.000 0.000 0.269 315 L C -0.038 176.833 176.870 0.001 0.000 0.965 315 L CA 0.283 55.124 54.840 0.001 0.000 0.845 315 L CB 0.200 42.260 42.059 0.001 0.000 1.259 315 L HN 0.986 nan 8.230 nan 0.000 0.403 316 N N 1.415 120.116 118.700 0.001 0.000 2.405 316 N HA 0.925 5.665 4.740 0.000 0.000 0.269 316 N C 0.694 176.205 175.510 0.001 0.000 1.249 316 N CA -0.151 52.900 53.050 0.001 0.000 0.974 316 N CB 0.909 39.397 38.487 0.001 0.000 1.204 316 N HN 2.376 nan 8.380 nan 0.000 0.565 317 A N -1.406 121.415 122.820 0.002 0.000 2.451 317 A HA 0.573 4.893 4.320 0.000 0.000 0.266 317 A C 1.620 179.204 177.584 0.001 0.000 1.119 317 A CA 0.878 52.916 52.037 0.002 0.000 0.786 317 A CB -0.918 18.083 19.000 0.002 0.000 1.061 317 A HN 2.397 nan 8.150 nan 0.000 0.503 318 G N 0.827 109.628 108.800 0.001 0.000 2.491 318 G HA2 0.143 4.103 3.960 0.000 0.000 0.203 318 G HA3 0.143 4.103 3.960 0.000 0.000 0.203 318 G C 0.532 175.433 174.900 0.001 0.000 1.052 318 G CA 0.529 45.629 45.100 0.001 0.000 0.675 318 G HN 1.657 nan 8.290 nan 0.000 0.504 319 D N 0.923 121.324 120.400 0.001 0.000 2.515 319 D HA 0.560 5.200 4.640 0.000 0.000 0.230 319 D C 0.405 176.706 176.300 0.001 0.000 1.181 319 D CA 1.892 55.893 54.000 0.001 0.000 0.875 319 D CB -0.166 40.634 40.800 0.001 0.000 1.213 319 D HN 1.728 nan 8.370 nan 0.000 0.478 320 K N -0.565 119.835 120.400 0.001 0.000 2.293 320 K HA 0.731 5.051 4.320 0.000 0.000 0.267 320 K C 0.064 176.664 176.600 0.001 0.000 1.010 320 K CA 0.127 56.415 56.287 0.001 0.000 0.875 320 K CB 0.567 33.067 32.500 0.001 0.000 1.106 320 K HN 1.795 nan 8.250 nan 0.000 0.450 321 I N 1.136 121.707 120.570 0.001 0.000 2.315 321 I HA 0.731 4.901 4.170 0.000 0.000 0.291 321 I C 0.793 176.910 176.117 0.001 0.000 1.006 321 I CA -0.918 60.383 61.300 0.001 0.000 1.265 321 I CB 0.159 38.160 38.000 0.001 0.000 1.387 321 I HN 1.102 nan 8.210 nan 0.000 0.475 322 I N 4.626 125.196 120.570 0.001 0.000 2.421 322 I HA 0.682 4.852 4.170 0.000 0.000 0.291 322 I C 1.054 177.171 176.117 0.001 0.000 1.089 322 I CA 0.446 61.746 61.300 0.001 0.000 1.354 322 I CB -0.391 37.609 38.000 0.001 0.000 1.413 322 I HN 1.207 nan 8.210 nan 0.000 0.513 323 T N 3.109 117.664 114.554 0.001 0.000 3.082 323 T HA 0.533 4.883 4.350 0.000 0.000 0.235 323 T C 1.246 175.946 174.700 0.001 0.000 0.991 323 T CA 0.982 63.082 62.100 0.001 0.000 1.220 323 T CB -0.192 68.677 68.868 0.001 0.000 0.909 323 T HN 1.400 nan 8.240 nan 0.000 0.424 324 E N 0.932 121.132 120.200 0.001 0.000 1.986 324 E HA 0.544 4.894 4.350 0.000 0.000 0.264 324 E C 0.699 177.300 176.600 0.000 0.000 1.023 324 E CA -0.284 56.116 56.400 0.000 0.000 0.834 324 E CB -0.489 29.211 29.700 0.000 0.000 1.111 324 E HN 1.221 nan 8.360 nan 0.000 0.417 325 G N -0.805 107.995 108.800 0.000 0.000 3.987 325 G HA2 0.185 4.145 3.960 0.000 0.000 0.220 325 G HA3 0.185 4.145 3.960 0.000 0.000 0.220 325 G C 1.425 176.325 174.900 0.000 0.000 0.871 325 G CA 0.424 45.524 45.100 0.000 0.000 0.881 325 G HN 1.505 nan 8.290 nan 0.000 0.674 326 L N 0.432 121.655 121.223 0.000 0.000 2.610 326 L HA 0.671 5.011 4.340 0.000 0.000 0.232 326 L C 2.586 179.456 176.870 0.000 0.000 1.149 326 L CA 2.696 57.536 54.840 0.000 0.000 0.872 326 L CB -1.920 40.139 42.059 0.001 0.000 0.992 326 L HN 0.808 nan 8.230 nan 0.000 0.447 327 Q N -1.066 118.735 119.800 0.000 0.000 2.364 327 Q HA 0.307 4.647 4.340 0.000 0.000 0.209 327 Q C 1.068 177.068 176.000 0.000 0.000 0.977 327 Q CA 2.139 57.942 55.803 0.000 0.000 0.885 327 Q CB -1.138 27.600 28.738 0.000 0.000 0.941 327 Q HN 2.122 nan 8.270 nan 0.000 0.464 328 F N -2.946 117.005 119.950 0.000 0.000 3.588 328 F HA 0.664 5.191 4.527 0.000 0.000 0.396 328 F C -0.363 175.437 175.800 0.000 0.000 1.213 328 F CA -0.655 57.345 58.000 0.000 0.000 1.387 328 F CB 0.056 39.056 39.000 0.000 0.000 2.059 328 F HN 0.793 nan 8.300 nan 0.000 0.754 329 V N -0.631 119.283 119.914 0.000 0.000 3.130 329 V HA 1.124 5.244 4.120 0.000 0.000 0.308 329 V C -0.591 175.503 176.094 0.000 0.000 1.572 329 V CA -0.268 62.032 62.300 0.000 0.000 1.012 329 V CB 0.981 32.804 31.823 0.000 0.000 1.052 329 V HN 2.611 nan 8.190 nan 0.000 0.478 330 Q N 0.444 120.244 119.800 0.000 0.000 2.617 330 Q HA 0.688 5.028 4.340 0.000 0.000 0.270 330 Q C -3.226 172.774 176.000 0.000 0.000 0.967 330 Q CA -0.541 55.262 55.803 0.000 0.000 0.887 330 Q CB 0.801 29.539 28.738 0.000 0.000 1.516 330 Q HN 1.403 nan 8.270 nan 0.000 0.395 331 P HA 0.577 nan 4.420 nan 0.000 0.280 331 P C 0.813 178.113 177.300 0.000 0.000 1.244 331 P CA 1.113 64.213 63.100 0.000 0.000 0.784 331 P CB 1.064 32.764 31.700 0.000 0.000 0.913 332 G N 0.001 108.802 108.800 0.000 0.000 2.168 332 G HA2 -0.009 3.951 3.960 0.000 0.000 0.197 332 G HA3 -0.009 3.951 3.960 0.000 0.000 0.197 332 G C -0.119 174.781 174.900 0.000 0.000 0.997 332 G CA -0.167 44.933 45.100 0.000 0.000 0.658 332 G HN 0.822 nan 8.290 nan 0.000 0.513 333 V N -1.220 118.694 119.914 0.000 0.000 2.919 333 V HA 1.029 5.149 4.120 0.000 0.000 0.316 333 V C 0.100 176.194 176.094 0.000 0.000 1.077 333 V CA 0.204 62.504 62.300 0.000 0.000 0.977 333 V CB 1.455 33.279 31.823 0.000 0.000 1.039 333 V HN 1.272 nan 8.190 nan 0.000 0.441 334 E N 0.670 120.870 120.200 0.000 0.000 2.250 334 E HA 0.993 5.343 4.350 0.000 0.000 0.265 334 E C -0.343 176.257 176.600 0.000 0.000 1.033 334 E CA 0.054 56.454 56.400 0.000 0.000 0.888 334 E CB 1.532 31.232 29.700 0.000 0.000 1.151 334 E HN 2.657 nan 8.360 nan 0.000 0.412 335 V N -2.288 117.626 119.914 0.000 0.000 3.187 335 V HA 0.938 5.058 4.120 0.000 0.000 0.303 335 V C -0.004 176.090 176.094 0.000 0.000 1.529 335 V CA -0.453 61.847 62.300 0.000 0.000 1.042 335 V CB 0.953 32.776 31.823 0.000 0.000 1.089 335 V HN 1.165 nan 8.190 nan 0.000 0.471 336 K N 0.271 120.671 120.400 0.000 0.000 2.123 336 K HA 0.937 5.257 4.320 0.000 0.000 0.259 336 K C 0.100 176.700 176.600 0.000 0.000 0.960 336 K CA -0.010 56.277 56.287 0.000 0.000 0.872 336 K CB 1.032 33.532 32.500 0.000 0.000 1.079 336 K HN 2.633 nan 8.250 nan 0.000 0.440 337 T N 0.454 115.009 114.554 0.000 0.000 2.832 337 T HA 0.591 4.941 4.350 0.000 0.000 0.313 337 T C -0.067 174.633 174.700 0.000 0.000 1.035 337 T CA 0.005 62.105 62.100 0.000 0.000 0.950 337 T CB -0.442 68.426 68.868 0.000 0.000 0.984 337 T HN 1.562 nan 8.240 nan 0.000 0.486 338 V N 4.296 124.210 119.914 0.000 0.000 2.326 338 V HA 0.673 4.793 4.120 0.000 0.000 0.281 338 V C -2.106 173.988 176.094 0.000 0.000 1.015 338 V CA -2.234 60.066 62.300 0.000 0.000 0.823 338 V CB 0.708 32.531 31.823 0.000 0.000 1.009 338 V HN 0.637 nan 8.190 nan 0.000 0.436 339 P HA 0.000 nan 4.420 nan 0.000 0.216 339 P CA 0.000 63.100 63.100 0.001 0.000 0.800 339 P CB 0.000 31.700 31.700 0.001 0.000 0.726