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 1e6w_1_A DATA FIRST_RESID 7 DATA SEQUENCE SVKGLVAVIT GGASGLGLST AKRLVGQGAT AVLLDVPNSE GETEAKKLGG DATA SEQUENCE NCIFAPANVT SEKEVQAALT LAKEKFGRID VAVNCAGIAV AIKTYHEKKN DATA SEQUENCE QVHTLEDFQR VINVNLIGTF NVIRLVAGVM GQNEPDQGGQ RGVIINTASV DATA SEQUENCE AAFEGQVGQA AYSASKGGIV GMTLPIARDL APIGIRVVTI APGLFATPLL DATA SEQUENCE TXXXXKVRNF LASQVPFPSR LGDPAEYAHL VQMVIENPFL NGEVIRLDGA DATA SEQUENCE IRMQP 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.585 174.600 -0.025 0.000 1.055 7 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 7 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 8 V N 1.122 121.020 119.914 -0.028 0.000 3.176 8 V HA 0.545 4.630 4.120 -0.058 0.000 0.332 8 V C 0.406 176.481 176.094 -0.032 0.000 1.414 8 V CA -0.230 62.050 62.300 -0.033 0.000 1.133 8 V CB -0.241 31.558 31.823 -0.040 0.000 1.088 8 V HN 0.711 nan 8.190 nan 0.000 0.473 9 K N 1.597 121.982 120.400 -0.025 0.000 2.447 9 K HA 0.439 4.724 4.320 -0.058 0.000 0.281 9 K C 1.418 178.002 176.600 -0.026 0.000 1.031 9 K CA 1.294 57.567 56.287 -0.024 0.000 1.019 9 K CB 0.183 32.674 32.500 -0.016 0.000 0.918 9 K HN 0.735 nan 8.250 nan 0.000 0.476 10 G N 3.312 112.092 108.800 -0.034 0.000 2.284 10 G HA2 -0.281 3.644 3.960 -0.058 0.000 0.247 10 G HA3 -0.281 3.644 3.960 -0.058 0.000 0.247 10 G C 0.142 175.016 174.900 -0.044 0.000 1.012 10 G CA 0.182 45.262 45.100 -0.033 0.000 0.618 10 G HN 0.518 nan 8.290 nan 0.000 0.521 11 L N 0.844 122.039 121.223 -0.048 0.000 2.452 11 L HA 0.514 4.819 4.340 -0.058 0.000 0.267 11 L C 0.691 177.512 176.870 -0.082 0.000 1.188 11 L CA -0.635 54.175 54.840 -0.050 0.000 0.821 11 L CB 1.211 43.244 42.059 -0.044 0.000 1.102 11 L HN -0.029 nan 8.230 nan 0.000 0.470 12 V N 1.990 121.861 119.914 -0.071 0.000 2.347 12 V HA 0.558 4.643 4.120 -0.058 0.000 0.280 12 V C 0.248 176.299 176.094 -0.070 0.000 1.021 12 V CA -0.424 61.810 62.300 -0.110 0.000 0.847 12 V CB 1.218 33.008 31.823 -0.055 0.000 0.990 12 V HN 0.844 nan 8.190 nan 0.000 0.444 13 A N 5.035 127.804 122.820 -0.086 0.000 2.337 13 A HA 0.860 5.145 4.320 -0.058 0.000 0.329 13 A C -0.759 176.812 177.584 -0.023 0.000 1.146 13 A CA -0.561 51.449 52.037 -0.044 0.000 0.800 13 A CB 1.668 20.642 19.000 -0.044 0.000 1.220 13 A HN 0.595 nan 8.150 nan 0.000 0.472 14 V N 3.522 123.435 119.914 -0.002 0.000 2.370 14 V HA 0.376 4.461 4.120 -0.058 0.000 0.283 14 V C -0.384 175.720 176.094 0.017 0.000 1.023 14 V CA -0.088 62.222 62.300 0.016 0.000 0.857 14 V CB 1.094 32.926 31.823 0.015 0.000 0.985 14 V HN 0.708 nan 8.190 nan 0.000 0.443 15 I N 4.797 125.386 120.570 0.031 0.000 2.382 15 I HA 0.333 4.468 4.170 -0.058 0.000 0.286 15 I C 0.638 176.782 176.117 0.045 0.000 1.002 15 I CA -0.327 60.996 61.300 0.038 0.000 1.135 15 I CB 2.109 40.135 38.000 0.044 0.000 1.288 15 I HN 0.698 nan 8.210 nan 0.000 0.448 16 T N 1.630 116.204 114.554 0.034 0.000 2.904 16 T HA 0.448 4.763 4.350 -0.058 0.000 0.290 16 T C 1.143 175.864 174.700 0.034 0.000 1.018 16 T CA 0.241 62.361 62.100 0.034 0.000 1.075 16 T CB 1.526 70.406 68.868 0.020 0.000 0.986 16 T HN 1.036 nan 8.240 nan 0.000 0.523 17 G N 1.172 109.998 108.800 0.044 0.000 2.179 17 G HA2 -0.190 3.735 3.960 -0.058 0.000 0.257 17 G HA3 -0.190 3.735 3.960 -0.058 0.000 0.257 17 G C 0.942 175.860 174.900 0.030 0.000 1.010 17 G CA 0.266 45.385 45.100 0.030 0.000 0.736 17 G HN 1.463 nan 8.290 nan 0.000 0.513 18 G N -0.313 108.524 108.800 0.061 0.000 2.744 18 G HA2 0.355 4.280 3.960 -0.058 0.000 0.211 18 G HA3 0.355 4.280 3.960 -0.058 0.000 0.211 18 G C 1.613 176.536 174.900 0.038 0.000 1.143 18 G CA 1.558 46.693 45.100 0.058 0.000 0.788 18 G HN 1.474 nan 8.290 nan 0.000 0.534 19 A N -0.614 122.221 122.820 0.025 0.000 2.167 19 A HA 0.499 4.784 4.320 -0.058 0.000 0.214 19 A C 1.234 178.795 177.584 -0.039 0.000 1.151 19 A CA 1.119 53.131 52.037 -0.041 0.000 0.735 19 A CB 0.001 18.948 19.000 -0.087 0.000 0.802 19 A HN 0.444 nan 8.150 nan 0.000 0.467 20 S N -4.001 111.686 115.700 -0.021 0.000 2.625 20 S HA 0.551 4.986 4.470 -0.058 0.000 0.271 20 S C 0.583 175.168 174.600 -0.025 0.000 1.161 20 S CA 0.493 58.679 58.200 -0.024 0.000 0.820 20 S CB 0.616 63.802 63.200 -0.025 0.000 1.137 20 S HN 1.963 nan 8.310 nan 0.000 0.470 21 G N 1.999 110.786 108.800 -0.022 0.000 2.634 21 G HA2 -0.276 3.649 3.960 -0.058 0.000 0.309 21 G HA3 -0.276 3.649 3.960 -0.058 0.000 0.309 21 G C 0.899 175.764 174.900 -0.058 0.000 1.265 21 G CA 0.605 45.685 45.100 -0.034 0.000 0.998 21 G HN 1.065 nan 8.290 nan 0.000 0.551 22 L N 1.237 122.366 121.223 -0.157 0.000 2.046 22 L HA 0.010 4.315 4.340 -0.058 0.000 0.208 22 L C 3.327 180.128 176.870 -0.116 0.000 1.077 22 L CA 1.971 56.645 54.840 -0.275 0.000 0.747 22 L CB -1.147 40.457 42.059 -0.757 0.000 0.896 22 L HN 0.741 nan 8.230 nan 0.000 0.432 23 G N 0.314 109.064 108.800 -0.083 0.000 2.421 23 G HA2 -0.279 3.646 3.960 -0.058 0.000 0.216 23 G HA3 -0.279 3.646 3.960 -0.058 0.000 0.216 23 G C 1.587 176.505 174.900 0.029 0.000 1.171 23 G CA 0.669 45.773 45.100 0.006 0.000 0.775 23 G HN 0.225 nan 8.290 nan 0.000 0.543 24 L N 0.906 122.137 121.223 0.012 0.000 2.083 24 L HA 0.058 4.363 4.340 -0.058 0.000 0.209 24 L C 2.798 179.687 176.870 0.032 0.000 1.083 24 L CA 2.323 57.174 54.840 0.018 0.000 0.752 24 L CB -0.523 41.537 42.059 0.002 0.000 0.899 24 L HN 0.222 nan 8.230 nan 0.000 0.433 25 S N -1.979 113.748 115.700 0.044 0.000 2.428 25 S HA -0.135 4.300 4.470 -0.058 0.000 0.230 25 S C 1.824 176.478 174.600 0.088 0.000 1.014 25 S CA 1.434 59.675 58.200 0.069 0.000 0.957 25 S CB -0.293 62.962 63.200 0.093 0.000 0.784 25 S HN 0.639 nan 8.310 nan 0.000 0.499 26 T N 1.810 116.431 114.554 0.110 0.000 2.777 26 T HA 0.074 4.389 4.350 -0.058 0.000 0.266 26 T C 2.068 176.799 174.700 0.052 0.000 1.040 26 T CA 1.187 63.349 62.100 0.103 0.000 1.141 26 T CB -0.548 68.408 68.868 0.146 0.000 0.868 26 T HN 0.487 nan 8.240 nan 0.000 0.444 27 A N 1.799 124.645 122.820 0.044 0.000 1.933 27 A HA -0.111 4.174 4.320 -0.058 0.000 0.218 27 A C 2.246 179.840 177.584 0.017 0.000 1.175 27 A CA 1.464 53.515 52.037 0.024 0.000 0.628 27 A CB -0.380 18.637 19.000 0.028 0.000 0.814 27 A HN 0.451 nan 8.150 nan 0.000 0.444 28 K N -0.793 119.622 120.400 0.026 0.000 2.025 28 K HA -0.136 4.149 4.320 -0.058 0.000 0.207 28 K C 2.410 179.023 176.600 0.021 0.000 1.049 28 K CA 1.430 57.729 56.287 0.021 0.000 0.933 28 K CB -0.198 32.317 32.500 0.026 0.000 0.714 28 K HN 0.469 nan 8.250 nan 0.000 0.438 29 R N 1.389 121.907 120.500 0.031 0.000 2.073 29 R HA -0.101 4.204 4.340 -0.058 0.000 0.234 29 R C 2.264 178.570 176.300 0.009 0.000 1.134 29 R CA 1.210 57.327 56.100 0.028 0.000 0.952 29 R CB -0.271 30.056 30.300 0.044 0.000 0.850 29 R HN 0.124 nan 8.270 nan 0.000 0.433 30 L N 0.343 121.566 121.223 0.000 0.000 2.046 30 L HA -0.160 4.145 4.340 -0.058 0.000 0.208 30 L C 2.511 179.366 176.870 -0.025 0.000 1.077 30 L CA 0.966 55.795 54.840 -0.018 0.000 0.747 30 L CB -0.438 41.605 42.059 -0.028 0.000 0.896 30 L HN 0.094 nan 8.230 nan 0.000 0.432 31 V N 0.409 120.310 119.914 -0.022 0.000 2.343 31 V HA -0.208 3.877 4.120 -0.058 0.000 0.247 31 V C 2.590 178.674 176.094 -0.016 0.000 1.051 31 V CA 2.034 64.317 62.300 -0.027 0.000 1.036 31 V CB -1.208 30.602 31.823 -0.022 0.000 0.654 31 V HN 0.580 nan 8.190 nan 0.000 0.451 32 G N -1.335 107.463 108.800 -0.004 0.000 2.498 32 G HA2 -0.204 3.721 3.960 -0.058 0.000 0.219 32 G HA3 -0.204 3.721 3.960 -0.058 0.000 0.219 32 G C 1.300 176.200 174.900 -0.000 0.000 1.119 32 G CA 0.291 45.392 45.100 0.001 0.000 0.766 32 G HN 0.574 nan 8.290 nan 0.000 0.552 33 Q N -0.573 119.224 119.800 -0.005 0.000 2.220 33 Q HA 0.310 4.615 4.340 -0.058 0.000 0.205 33 Q C 1.498 177.488 176.000 -0.016 0.000 0.865 33 Q CA 0.249 56.047 55.803 -0.008 0.000 0.960 33 Q CB 0.688 29.420 28.738 -0.010 0.000 1.097 33 Q HN 0.462 nan 8.270 nan 0.000 0.493 34 G N 0.404 109.192 108.800 -0.021 0.000 2.176 34 G HA2 -0.253 3.672 3.960 -0.058 0.000 0.232 34 G HA3 -0.253 3.672 3.960 -0.058 0.000 0.232 34 G C 0.277 175.150 174.900 -0.044 0.000 0.986 34 G CA -0.032 45.052 45.100 -0.026 0.000 0.643 34 G HN 0.503 nan 8.290 nan 0.000 0.522 35 A N -0.389 122.398 122.820 -0.053 0.000 2.246 35 A HA 0.858 5.143 4.320 -0.058 0.000 0.291 35 A C 0.544 178.054 177.584 -0.124 0.000 1.103 35 A CA 0.777 52.765 52.037 -0.082 0.000 0.844 35 A CB 0.678 19.632 19.000 -0.076 0.000 1.136 35 A HN 0.682 nan 8.150 nan 0.000 0.500 36 T N 0.360 114.793 114.554 -0.201 0.000 2.902 36 T HA 0.659 4.974 4.350 -0.058 0.000 0.283 36 T C -0.267 174.258 174.700 -0.293 0.000 1.009 36 T CA 0.378 62.268 62.100 -0.351 0.000 1.051 36 T CB 1.430 69.880 68.868 -0.696 0.000 0.999 36 T HN 1.284 nan 8.240 nan 0.000 0.474 37 A N 1.932 124.595 122.820 -0.260 0.000 2.455 37 A HA 0.700 4.985 4.320 -0.058 0.000 0.300 37 A C -1.117 176.443 177.584 -0.040 0.000 1.040 37 A CA -0.647 51.318 52.037 -0.119 0.000 0.697 37 A CB 1.411 20.381 19.000 -0.049 0.000 1.265 37 A HN 0.637 nan 8.150 nan 0.000 0.407 38 V N 3.523 123.448 119.914 0.019 0.000 2.347 38 V HA 0.326 4.411 4.120 -0.058 0.000 0.280 38 V C -0.200 175.952 176.094 0.095 0.000 1.021 38 V CA -0.270 62.090 62.300 0.101 0.000 0.847 38 V CB 1.031 32.926 31.823 0.120 0.000 0.990 38 V HN 0.725 nan 8.190 nan 0.000 0.444 39 L N 6.036 127.349 121.223 0.151 0.000 2.315 39 L HA 0.477 4.782 4.340 -0.058 0.000 0.283 39 L C -0.208 176.788 176.870 0.211 0.000 1.089 39 L CA -0.090 54.863 54.840 0.189 0.000 0.833 39 L CB 0.858 43.066 42.059 0.249 0.000 1.170 39 L HN 0.508 nan 8.230 nan 0.000 0.442 40 L N 4.629 125.929 121.223 0.127 0.000 2.276 40 L HA 0.539 4.844 4.340 -0.058 0.000 0.286 40 L C -0.946 176.005 176.870 0.135 0.000 1.024 40 L CA 0.111 54.992 54.840 0.068 0.000 0.826 40 L CB 0.853 42.921 42.059 0.015 0.000 1.211 40 L HN 0.649 nan 8.230 nan 0.000 0.422 41 D N 2.691 123.234 120.400 0.238 0.000 2.622 41 D HA 0.230 4.835 4.640 -0.058 0.000 0.255 41 D C -0.828 175.637 176.300 0.274 0.000 1.246 41 D CA -0.255 53.895 54.000 0.249 0.000 0.795 41 D CB 2.653 43.614 40.800 0.269 0.000 1.369 41 D HN 0.326 nan 8.370 nan 0.000 0.425 42 V N 0.082 120.104 119.914 0.181 0.000 3.178 42 V HA 0.227 4.312 4.120 -0.058 0.000 0.306 42 V C -1.518 174.733 176.094 0.262 0.000 1.107 42 V CA -0.530 61.863 62.300 0.155 0.000 1.195 42 V CB 0.261 32.138 31.823 0.090 0.000 0.993 42 V HN 0.531 nan 8.190 nan 0.000 0.493 43 P HA -0.057 nan 4.420 nan 0.000 0.223 43 P C 1.057 178.448 177.300 0.152 0.000 1.151 43 P CA 1.149 64.399 63.100 0.250 0.000 0.787 43 P CB -0.026 31.758 31.700 0.140 0.000 0.788 44 N N 0.259 119.011 118.700 0.087 0.000 2.381 44 N HA -0.056 4.649 4.740 -0.058 0.000 0.182 44 N C 1.302 176.815 175.510 0.004 0.000 1.025 44 N CA 0.643 53.718 53.050 0.041 0.000 0.888 44 N CB -0.327 38.179 38.487 0.031 0.000 0.965 44 N HN 0.317 nan 8.380 nan 0.000 0.438 45 S N 0.880 116.574 115.700 -0.009 0.000 2.632 45 S HA 0.085 4.520 4.470 -0.058 0.000 0.254 45 S C 0.857 175.367 174.600 -0.150 0.000 1.291 45 S CA -0.239 57.921 58.200 -0.066 0.000 0.974 45 S CB 0.771 63.945 63.200 -0.044 0.000 1.016 45 S HN 0.020 nan 8.310 nan 0.000 0.579 46 E N 0.175 120.270 120.200 -0.174 0.000 2.403 46 E HA 0.146 4.461 4.350 -0.058 0.000 0.188 46 E C 1.691 178.083 176.600 -0.347 0.000 1.056 46 E CA 0.324 56.606 56.400 -0.198 0.000 0.892 46 E CB -0.522 29.105 29.700 -0.122 0.000 1.049 46 E HN 0.808 nan 8.360 nan 0.000 0.465 47 G N 1.948 110.366 108.800 -0.636 0.000 2.514 47 G HA2 -0.312 3.613 3.960 -0.058 0.000 0.217 47 G HA3 -0.312 3.613 3.960 -0.058 0.000 0.217 47 G C 1.416 175.763 174.900 -0.922 0.000 1.198 47 G CA 0.532 44.989 45.100 -1.072 0.000 0.780 47 G HN 0.288 nan 8.290 nan 0.000 0.565 48 E N -0.365 119.235 120.200 -1.000 0.000 2.114 48 E HA -0.156 4.159 4.350 -0.058 0.000 0.199 48 E C 2.765 179.280 176.600 -0.142 0.000 1.008 48 E CA 1.601 57.836 56.400 -0.275 0.000 0.810 48 E CB -0.289 29.370 29.700 -0.068 0.000 0.739 48 E HN 0.363 nan 8.360 nan 0.000 0.456 49 T N 1.060 115.522 114.554 -0.153 0.000 2.708 49 T HA -0.139 4.176 4.350 -0.058 0.000 0.266 49 T C 1.625 176.284 174.700 -0.069 0.000 1.037 49 T CA 1.067 63.115 62.100 -0.086 0.000 1.146 49 T CB -0.121 68.697 68.868 -0.082 0.000 0.865 49 T HN 0.112 nan 8.240 nan 0.000 0.435 50 E N 1.252 121.389 120.200 -0.104 0.000 2.077 50 E HA -0.051 4.264 4.350 -0.058 0.000 0.193 50 E C 2.484 179.068 176.600 -0.025 0.000 0.989 50 E CA 1.180 57.542 56.400 -0.063 0.000 0.800 50 E CB -0.495 29.158 29.700 -0.078 0.000 0.746 50 E HN 0.514 nan 8.360 nan 0.000 0.452 51 A N 1.342 124.151 122.820 -0.018 0.000 1.968 51 A HA -0.159 4.126 4.320 -0.058 0.000 0.217 51 A C 2.124 179.733 177.584 0.042 0.000 1.169 51 A CA 1.471 53.535 52.037 0.045 0.000 0.638 51 A CB -0.308 18.762 19.000 0.117 0.000 0.812 51 A HN 0.122 nan 8.150 nan 0.000 0.446 52 K N 0.274 120.687 120.400 0.022 0.000 2.025 52 K HA -0.148 4.137 4.320 -0.058 0.000 0.207 52 K C 1.805 178.414 176.600 0.015 0.000 1.049 52 K CA 1.640 57.940 56.287 0.022 0.000 0.933 52 K CB -0.184 32.322 32.500 0.011 0.000 0.714 52 K HN 0.440 nan 8.250 nan 0.000 0.438 53 K N 0.487 120.889 120.400 0.003 0.000 2.209 53 K HA -0.092 4.193 4.320 -0.058 0.000 0.204 53 K C 1.965 178.569 176.600 0.008 0.000 1.048 53 K CA 0.810 57.099 56.287 0.002 0.000 0.940 53 K CB 0.007 32.504 32.500 -0.005 0.000 0.729 53 K HN 0.207 nan 8.250 nan 0.000 0.451 54 L N -0.150 121.080 121.223 0.012 0.000 2.492 54 L HA 0.029 4.334 4.340 -0.058 0.000 0.223 54 L C 0.848 177.728 176.870 0.018 0.000 1.132 54 L CA 0.170 55.019 54.840 0.014 0.000 0.850 54 L CB 0.062 42.130 42.059 0.015 0.000 0.966 54 L HN 0.405 nan 8.230 nan 0.000 0.454 55 G N -1.461 107.355 108.800 0.025 0.000 2.483 55 G HA2 -0.165 3.760 3.960 -0.058 0.000 0.521 55 G HA3 -0.165 3.760 3.960 -0.058 0.000 0.521 55 G C 0.444 175.370 174.900 0.044 0.000 1.278 55 G CA -0.476 44.641 45.100 0.028 0.000 0.965 55 G HN 0.072 nan 8.290 nan 0.000 0.504 56 G N -0.701 108.128 108.800 0.047 0.000 2.572 56 G HA2 0.068 3.994 3.960 -0.058 0.000 0.216 56 G HA3 0.068 3.994 3.960 -0.058 0.000 0.216 56 G C 0.990 175.944 174.900 0.091 0.000 1.133 56 G CA 1.247 46.390 45.100 0.072 0.000 0.791 56 G HN 0.594 nan 8.290 nan 0.000 0.538 57 N N -0.240 118.485 118.700 0.042 0.000 2.313 57 N HA 0.106 4.811 4.740 -0.058 0.000 0.207 57 N C -0.673 174.806 175.510 -0.051 0.000 1.141 57 N CA -0.070 52.972 53.050 -0.013 0.000 0.830 57 N CB 0.362 38.818 38.487 -0.051 0.000 1.008 57 N HN 0.199 nan 8.380 nan 0.000 0.481 58 C N 1.280 120.599 119.300 0.032 0.000 2.431 58 C HA 0.711 5.136 4.460 -0.058 0.000 0.321 58 C C -0.239 174.831 174.990 0.132 0.000 1.202 58 C CA -0.981 58.064 59.018 0.044 0.000 1.398 58 C CB -0.665 27.094 27.740 0.031 0.000 2.047 58 C HN 0.358 nan 8.230 nan 0.000 0.465 59 I N 2.058 122.742 120.570 0.191 0.000 3.067 59 I HA 0.765 4.900 4.170 -0.058 0.000 0.312 59 I C -1.205 175.057 176.117 0.242 0.000 1.073 59 I CA -0.784 60.645 61.300 0.216 0.000 1.016 59 I CB 1.829 39.970 38.000 0.235 0.000 1.227 59 I HN 0.571 nan 8.210 nan 0.000 0.456 60 F N 3.004 122.990 119.950 0.061 0.000 2.427 60 F HA 0.782 5.273 4.527 -0.059 0.000 0.346 60 F C -0.405 175.417 175.800 0.037 0.000 1.120 60 F CA -1.100 56.925 58.000 0.042 0.000 1.033 60 F CB 1.509 40.526 39.000 0.028 0.000 1.126 60 F HN 0.627 nan 8.300 nan 0.000 0.462 61 A N 8.646 131.142 122.820 -0.540 0.000 2.664 61 A HA 0.478 4.763 4.320 -0.058 0.000 0.338 61 A C -2.741 174.362 177.584 -0.802 0.000 1.280 61 A CA -1.696 50.013 52.037 -0.547 0.000 0.809 61 A CB -0.406 18.471 19.000 -0.204 0.000 1.114 61 A HN 0.540 nan 8.150 nan 0.000 0.479 62 P HA 0.237 nan 4.420 nan 0.000 0.258 62 P C -0.256 176.893 177.300 -0.252 0.000 1.172 62 P CA 0.828 63.552 63.100 -0.627 0.000 0.762 62 P CB 0.767 32.240 31.700 -0.380 0.000 0.764 63 A N 3.402 126.151 122.820 -0.118 0.000 2.555 63 A HA 0.385 4.670 4.320 -0.058 0.000 0.297 63 A C -0.950 176.629 177.584 -0.008 0.000 1.060 63 A CA -0.758 51.243 52.037 -0.059 0.000 0.710 63 A CB 1.183 20.143 19.000 -0.068 0.000 1.282 63 A HN 0.550 nan 8.150 nan 0.000 0.399 64 N N 1.595 120.295 118.700 -0.001 0.000 2.434 64 N HA 0.254 4.959 4.740 -0.058 0.000 0.272 64 N C 1.153 176.667 175.510 0.006 0.000 1.040 64 N CA 0.267 53.324 53.050 0.012 0.000 0.956 64 N CB 1.828 40.323 38.487 0.014 0.000 1.108 64 N HN 1.045 nan 8.380 nan 0.000 0.481 65 V N 1.477 121.397 119.914 0.009 0.000 3.383 65 V HA -0.074 4.011 4.120 -0.058 0.000 0.272 65 V C 1.647 177.746 176.094 0.009 0.000 1.181 65 V CA 1.808 64.111 62.300 0.005 0.000 1.171 65 V CB -1.549 30.279 31.823 0.007 0.000 0.800 65 V HN 0.784 nan 8.190 nan 0.000 0.515 66 T N -3.128 111.433 114.554 0.013 0.000 3.129 66 T HA 0.140 4.455 4.350 -0.058 0.000 0.251 66 T C 0.988 175.697 174.700 0.015 0.000 1.117 66 T CA 0.716 62.827 62.100 0.018 0.000 1.034 66 T CB -0.089 68.790 68.868 0.018 0.000 0.968 66 T HN 0.509 nan 8.240 nan 0.000 0.526 67 S N 1.370 117.074 115.700 0.007 0.000 2.410 67 S HA 0.240 4.675 4.470 -0.058 0.000 0.304 67 S C 1.116 175.714 174.600 -0.003 0.000 1.095 67 S CA -0.681 57.520 58.200 0.003 0.000 1.089 67 S CB 1.125 64.324 63.200 -0.002 0.000 0.968 67 S HN 0.556 nan 8.310 nan 0.000 0.480 68 E N 4.221 124.421 120.200 -0.000 0.000 2.058 68 E HA -0.178 4.137 4.350 -0.058 0.000 0.194 68 E C 1.661 178.252 176.600 -0.014 0.000 0.997 68 E CA 1.405 57.801 56.400 -0.007 0.000 0.801 68 E CB -0.042 29.658 29.700 -0.000 0.000 0.746 68 E HN 0.527 nan 8.360 nan 0.000 0.450 69 K N 0.192 120.585 120.400 -0.011 0.000 2.097 69 K HA -0.095 4.190 4.320 -0.058 0.000 0.205 69 K C 2.032 178.618 176.600 -0.023 0.000 1.050 69 K CA 1.594 57.871 56.287 -0.016 0.000 0.938 69 K CB -0.366 32.127 32.500 -0.012 0.000 0.718 69 K HN 0.429 nan 8.250 nan 0.000 0.442 70 E N -0.150 120.036 120.200 -0.023 0.000 2.152 70 E HA -0.067 4.248 4.350 -0.058 0.000 0.192 70 E C 2.054 178.630 176.600 -0.040 0.000 0.983 70 E CA 1.019 57.399 56.400 -0.034 0.000 0.818 70 E CB -0.046 29.636 29.700 -0.029 0.000 0.758 70 E HN 0.115 nan 8.360 nan 0.000 0.467 71 V N 1.137 121.032 119.914 -0.032 0.000 2.307 71 V HA -0.269 3.816 4.120 -0.058 0.000 0.245 71 V C 2.441 178.512 176.094 -0.038 0.000 1.045 71 V CA 1.955 64.234 62.300 -0.035 0.000 1.024 71 V CB -0.354 31.450 31.823 -0.033 0.000 0.651 71 V HN 0.195 nan 8.190 nan 0.000 0.449 72 Q N 0.229 120.008 119.800 -0.035 0.000 2.135 72 Q HA -0.189 4.116 4.340 -0.058 0.000 0.204 72 Q C 2.095 178.073 176.000 -0.036 0.000 0.981 72 Q CA 2.173 57.956 55.803 -0.034 0.000 0.856 72 Q CB -0.478 28.242 28.738 -0.030 0.000 0.902 72 Q HN 0.633 nan 8.270 nan 0.000 0.425 73 A N 0.045 122.842 122.820 -0.039 0.000 1.933 73 A HA -0.077 4.208 4.320 -0.058 0.000 0.218 73 A C 2.248 179.799 177.584 -0.055 0.000 1.175 73 A CA 1.705 53.714 52.037 -0.046 0.000 0.628 73 A CB -1.050 17.921 19.000 -0.049 0.000 0.814 73 A HN 0.528 nan 8.150 nan 0.000 0.444 74 A N -0.378 122.406 122.820 -0.060 0.000 1.930 74 A HA 0.053 4.338 4.320 -0.058 0.000 0.217 74 A C 2.142 179.704 177.584 -0.037 0.000 1.175 74 A CA 1.303 53.301 52.037 -0.065 0.000 0.627 74 A CB -0.485 18.469 19.000 -0.076 0.000 0.815 74 A HN 0.459 nan 8.150 nan 0.000 0.443 75 L N -0.864 120.341 121.223 -0.030 0.000 2.056 75 L HA -0.130 4.175 4.340 -0.058 0.000 0.207 75 L C 2.703 179.564 176.870 -0.014 0.000 1.078 75 L CA 1.722 56.553 54.840 -0.016 0.000 0.749 75 L CB -0.969 41.076 42.059 -0.023 0.000 0.901 75 L HN 0.316 nan 8.230 nan 0.000 0.433 76 T N 0.447 114.985 114.554 -0.027 0.000 2.833 76 T HA -0.178 4.137 4.350 -0.058 0.000 0.269 76 T C 1.820 176.496 174.700 -0.040 0.000 1.054 76 T CA 1.120 63.202 62.100 -0.030 0.000 1.135 76 T CB -0.196 68.652 68.868 -0.034 0.000 0.869 76 T HN 0.106 nan 8.240 nan 0.000 0.466 77 L N 1.584 122.778 121.223 -0.048 0.000 2.017 77 L HA 0.054 4.359 4.340 -0.058 0.000 0.208 77 L C 2.568 179.395 176.870 -0.072 0.000 1.073 77 L CA 1.972 56.770 54.840 -0.068 0.000 0.745 77 L CB -1.191 40.826 42.059 -0.071 0.000 0.894 77 L HN 0.210 nan 8.230 nan 0.000 0.432 78 A N -0.863 121.954 122.820 -0.004 0.000 1.877 78 A HA -0.231 4.054 4.320 -0.058 0.000 0.216 78 A C 2.528 180.154 177.584 0.070 0.000 1.186 78 A CA 2.044 54.137 52.037 0.092 0.000 0.620 78 A CB -0.848 18.229 19.000 0.129 0.000 0.822 78 A HN 0.330 nan 8.150 nan 0.000 0.443 79 K N -0.634 119.783 120.400 0.029 0.000 2.147 79 K HA -0.102 4.183 4.320 -0.058 0.000 0.205 79 K C 2.023 178.610 176.600 -0.022 0.000 1.049 79 K CA 1.732 58.031 56.287 0.021 0.000 0.936 79 K CB -0.479 32.024 32.500 0.006 0.000 0.722 79 K HN 0.619 nan 8.250 nan 0.000 0.446 80 E N 0.330 120.491 120.200 -0.064 0.000 2.028 80 E HA -0.010 4.305 4.350 -0.058 0.000 0.191 80 E C 2.531 179.026 176.600 -0.175 0.000 0.988 80 E CA 2.311 58.653 56.400 -0.097 0.000 0.799 80 E CB -0.671 28.970 29.700 -0.100 0.000 0.755 80 E HN 0.575 nan 8.360 nan 0.000 0.447 81 K N 0.323 120.532 120.400 -0.319 0.000 2.002 81 K HA -0.080 4.205 4.320 -0.058 0.000 0.209 81 K C 1.974 178.213 176.600 -0.602 0.000 1.048 81 K CA 1.767 57.675 56.287 -0.632 0.000 0.930 81 K CB -0.969 30.838 32.500 -1.155 0.000 0.714 81 K HN 0.155 nan 8.250 nan 0.000 0.438 82 F N -1.165 118.781 119.950 -0.006 0.000 2.695 82 F HA 0.382 4.874 4.527 -0.058 0.000 0.303 82 F C 1.928 177.724 175.800 -0.006 0.000 1.091 82 F CA 0.004 58.002 58.000 -0.004 0.000 1.300 82 F CB 0.824 39.822 39.000 -0.003 0.000 1.071 82 F HN 0.448 nan 8.300 nan 0.000 0.578 83 G N 1.022 109.886 108.800 0.106 0.000 2.258 83 G HA2 -0.246 3.679 3.960 -0.058 0.000 0.233 83 G HA3 -0.246 3.679 3.960 -0.058 0.000 0.233 83 G C 0.458 175.392 174.900 0.057 0.000 1.006 83 G CA 0.067 45.205 45.100 0.063 0.000 0.620 83 G HN 0.534 nan 8.290 nan 0.000 0.511 84 R N -1.188 119.362 120.500 0.084 0.000 2.780 84 R HA 0.716 5.021 4.340 -0.058 0.000 0.280 84 R C -1.827 174.509 176.300 0.060 0.000 1.016 84 R CA -1.082 55.049 56.100 0.051 0.000 0.854 84 R CB 0.494 30.815 30.300 0.036 0.000 1.293 84 R HN 0.401 nan 8.270 nan 0.000 0.483 85 I N 1.014 121.603 120.570 0.031 0.000 2.499 85 I HA 0.252 4.387 4.170 -0.058 0.000 0.288 85 I C -0.335 175.785 176.117 0.004 0.000 1.048 85 I CA -0.739 60.575 61.300 0.022 0.000 1.062 85 I CB 2.310 40.321 38.000 0.017 0.000 1.238 85 I HN 0.693 nan 8.210 nan 0.000 0.426 86 D N 4.006 124.403 120.400 -0.005 0.000 2.324 86 D HA 0.150 4.755 4.640 -0.058 0.000 0.212 86 D C 0.223 176.512 176.300 -0.018 0.000 0.984 86 D CA 1.139 55.132 54.000 -0.012 0.000 0.885 86 D CB 1.391 42.181 40.800 -0.017 0.000 0.996 86 D HN 0.136 nan 8.370 nan 0.000 0.505 87 V N 0.488 120.390 119.914 -0.020 0.000 2.925 87 V HA 0.684 4.769 4.120 -0.058 0.000 0.311 87 V C -0.902 175.181 176.094 -0.018 0.000 1.104 87 V CA -0.989 61.298 62.300 -0.023 0.000 0.954 87 V CB 2.194 33.999 31.823 -0.029 0.000 1.022 87 V HN 0.105 nan 8.190 nan 0.000 0.427 88 A N 3.186 125.995 122.820 -0.017 0.000 2.371 88 A HA 0.916 5.201 4.320 -0.058 0.000 0.311 88 A C -1.312 176.269 177.584 -0.005 0.000 1.068 88 A CA -0.581 51.449 52.037 -0.011 0.000 0.744 88 A CB 1.968 20.957 19.000 -0.019 0.000 1.239 88 A HN 0.739 nan 8.150 nan 0.000 0.435 89 V N 3.321 123.240 119.914 0.009 0.000 2.407 89 V HA 0.307 4.392 4.120 -0.058 0.000 0.291 89 V C -0.525 175.591 176.094 0.037 0.000 1.018 89 V CA -0.948 61.370 62.300 0.030 0.000 0.842 89 V CB 1.655 33.508 31.823 0.049 0.000 0.996 89 V HN 0.858 nan 8.190 nan 0.000 0.426 90 N N 3.173 121.895 118.700 0.035 0.000 2.437 90 N HA 0.228 4.933 4.740 -0.058 0.000 0.243 90 N C 0.128 175.653 175.510 0.026 0.000 1.041 90 N CA -0.125 52.939 53.050 0.023 0.000 0.940 90 N CB 1.548 40.042 38.487 0.011 0.000 1.133 90 N HN 0.723 nan 8.380 nan 0.000 0.506 91 C N 0.464 119.771 119.300 0.012 0.000 3.403 91 C HA 0.312 4.737 4.460 -0.058 0.000 0.317 91 C C 1.354 176.328 174.990 -0.027 0.000 1.346 91 C CA -0.557 58.444 59.018 -0.028 0.000 1.743 91 C CB -0.752 26.949 27.740 -0.065 0.000 2.308 91 C HN 0.717 nan 8.230 nan 0.000 0.675 92 A N 1.190 124.009 122.820 -0.003 0.000 2.546 92 A HA 0.512 4.797 4.320 -0.058 0.000 0.243 92 A C 0.570 178.155 177.584 0.001 0.000 1.063 92 A CA 1.358 53.397 52.037 0.004 0.000 0.757 92 A CB -0.370 18.639 19.000 0.014 0.000 0.991 92 A HN 0.809 nan 8.150 nan 0.000 0.503 93 G N 0.523 109.330 108.800 0.011 0.000 2.523 93 G HA2 0.581 4.506 3.960 -0.058 0.000 0.291 93 G HA3 0.581 4.506 3.960 -0.058 0.000 0.291 93 G C -0.891 174.038 174.900 0.050 0.000 1.450 93 G CA -0.126 44.993 45.100 0.031 0.000 0.790 93 G HN 1.459 nan 8.290 nan 0.000 0.496 94 I N -2.445 118.174 120.570 0.082 0.000 3.145 94 I HA 0.988 5.123 4.170 -0.058 0.000 0.313 94 I C -0.187 176.003 176.117 0.121 0.000 1.122 94 I CA -1.611 59.730 61.300 0.068 0.000 0.987 94 I CB 2.322 40.347 38.000 0.040 0.000 1.236 94 I HN 1.080 nan 8.210 nan 0.000 0.453 95 A N 1.954 124.783 122.820 0.014 0.000 2.549 95 A HA 0.845 5.130 4.320 -0.058 0.000 0.297 95 A C -0.900 176.633 177.584 -0.086 0.000 1.061 95 A CA -0.464 51.507 52.037 -0.109 0.000 0.690 95 A CB 1.804 20.573 19.000 -0.385 0.000 1.287 95 A HN 1.416 nan 8.150 nan 0.000 0.402 96 V N -2.090 117.782 119.914 -0.069 0.000 3.102 96 V HA 1.007 5.092 4.120 -0.058 0.000 0.312 96 V C -0.182 175.880 176.094 -0.053 0.000 1.135 96 V CA -0.424 61.853 62.300 -0.040 0.000 1.022 96 V CB 1.745 33.569 31.823 0.001 0.000 1.056 96 V HN 2.253 nan 8.190 nan 0.000 0.436 97 A N 3.284 126.074 122.820 -0.050 0.000 2.745 97 A HA 0.871 5.156 4.320 -0.058 0.000 0.301 97 A C -0.907 176.642 177.584 -0.059 0.000 1.188 97 A CA -0.278 51.731 52.037 -0.047 0.000 0.746 97 A CB 0.089 19.052 19.000 -0.061 0.000 1.207 97 A HN 0.933 nan 8.150 nan 0.000 0.432 98 I N 1.879 122.426 120.570 -0.038 0.000 2.571 98 I HA 0.275 4.410 4.170 -0.058 0.000 0.289 98 I C -0.129 175.994 176.117 0.009 0.000 1.115 98 I CA -0.613 60.625 61.300 -0.104 0.000 1.045 98 I CB 2.445 40.250 38.000 -0.325 0.000 1.238 98 I HN 0.472 nan 8.210 nan 0.000 0.424 99 K N 2.920 123.292 120.400 -0.046 0.000 2.258 99 K HA 0.224 4.509 4.320 -0.058 0.000 0.264 99 K C 0.920 177.638 176.600 0.196 0.000 1.007 99 K CA -0.259 56.045 56.287 0.028 0.000 0.941 99 K CB 0.890 33.324 32.500 -0.110 0.000 0.966 99 K HN 0.570 nan 8.250 nan 0.000 0.480 100 T N 0.670 115.348 114.554 0.205 0.000 2.665 100 T HA -0.219 4.096 4.350 -0.058 0.000 0.268 100 T C -0.101 174.761 174.700 0.270 0.000 1.035 100 T CA 1.583 63.807 62.100 0.206 0.000 1.151 100 T CB -0.213 68.725 68.868 0.117 0.000 0.862 100 T HN 0.537 nan 8.240 nan 0.000 0.438 101 Y N 0.659 121.015 120.300 0.094 0.000 2.358 101 Y HA 0.373 4.888 4.550 -0.060 0.000 0.324 101 Y C -1.095 174.883 175.900 0.130 0.000 1.123 101 Y CA -1.598 56.562 58.100 0.099 0.000 1.067 101 Y CB 0.857 39.354 38.460 0.062 0.000 1.230 101 Y HN 0.184 nan 8.280 nan 0.000 0.429 102 H N 5.974 124.674 119.070 -0.618 0.000 2.724 102 H HA 0.246 4.767 4.556 -0.057 0.000 0.278 102 H C 0.448 175.376 175.328 -0.667 0.000 1.159 102 H CA -0.154 55.627 56.048 -0.444 0.000 1.254 102 H CB 0.980 30.593 29.762 -0.248 0.000 1.412 102 H HN 0.912 nan 8.280 nan 0.000 0.488 103 E N 3.728 123.717 120.200 -0.351 0.000 2.118 103 E HA -0.278 4.037 4.350 -0.058 0.000 0.195 103 E C 1.906 178.418 176.600 -0.147 0.000 0.992 103 E CA 1.463 57.724 56.400 -0.232 0.000 0.804 103 E CB 0.104 29.808 29.700 0.007 0.000 0.741 103 E HN 0.703 nan 8.360 nan 0.000 0.458 104 K N 1.641 121.968 120.400 -0.121 0.000 2.009 104 K HA -0.153 4.132 4.320 -0.058 0.000 0.210 104 K C 2.011 178.464 176.600 -0.244 0.000 1.049 104 K CA 1.400 57.597 56.287 -0.149 0.000 0.929 104 K CB -0.137 32.290 32.500 -0.121 0.000 0.714 104 K HN -0.079 nan 8.250 nan 0.000 0.440 105 K N 0.313 120.438 120.400 -0.457 0.000 2.305 105 K HA 0.017 4.302 4.320 -0.058 0.000 0.199 105 K C -0.157 176.305 176.600 -0.231 0.000 1.047 105 K CA 0.685 56.732 56.287 -0.399 0.000 0.976 105 K CB -0.169 31.939 32.500 -0.653 0.000 0.765 105 K HN 0.347 nan 8.250 nan 0.000 0.474 106 N N 1.522 120.084 118.700 -0.229 0.000 2.758 106 N HA -0.185 4.520 4.740 -0.058 0.000 0.248 106 N C -1.085 174.404 175.510 -0.035 0.000 1.076 106 N CA 0.433 53.427 53.050 -0.093 0.000 0.696 106 N CB -0.702 37.800 38.487 0.025 0.000 0.979 106 N HN 0.272 nan 8.380 nan 0.000 0.550 107 Q N 0.081 119.778 119.800 -0.172 0.000 2.337 107 Q HA 0.616 4.921 4.340 -0.058 0.000 0.266 107 Q C -0.820 175.232 176.000 0.087 0.000 1.023 107 Q CA -0.747 55.051 55.803 -0.008 0.000 0.829 107 Q CB 3.002 31.729 28.738 -0.017 0.000 1.306 107 Q HN 0.136 nan 8.270 nan 0.000 0.449 108 V N 3.228 123.261 119.914 0.199 0.000 2.481 108 V HA 0.178 4.263 4.120 -0.058 0.000 0.286 108 V C -0.305 175.912 176.094 0.204 0.000 1.042 108 V CA -0.434 62.030 62.300 0.272 0.000 0.928 108 V CB 1.266 33.221 31.823 0.220 0.000 0.986 108 V HN 0.798 nan 8.190 nan 0.000 0.462 109 H N 4.559 123.696 119.070 0.111 0.000 3.094 109 H HA 0.058 4.580 4.556 -0.058 0.000 0.320 109 H C 0.417 175.787 175.328 0.071 0.000 1.000 109 H CA 0.926 57.026 56.048 0.086 0.000 1.413 109 H CB 0.779 30.592 29.762 0.084 0.000 1.405 109 H HN 0.974 nan 8.280 nan 0.000 0.586 110 T N 2.143 116.846 114.554 0.249 0.000 2.898 110 T HA 0.023 4.338 4.350 -0.058 0.000 0.301 110 T C 1.617 176.491 174.700 0.289 0.000 1.049 110 T CA -0.713 61.517 62.100 0.217 0.000 1.095 110 T CB 0.904 69.846 68.868 0.123 0.000 0.976 110 T HN 0.491 nan 8.240 nan 0.000 0.539 111 L N 1.193 122.509 121.223 0.156 0.000 2.109 111 L HA 0.123 4.428 4.340 -0.058 0.000 0.207 111 L C 2.450 179.435 176.870 0.191 0.000 1.086 111 L CA 1.686 56.608 54.840 0.136 0.000 0.760 111 L CB -0.969 41.127 42.059 0.062 0.000 0.910 111 L HN 0.830 nan 8.230 nan 0.000 0.437 112 E N -0.395 119.894 120.200 0.148 0.000 2.153 112 E HA -0.190 4.125 4.350 -0.058 0.000 0.194 112 E C 1.738 178.432 176.600 0.157 0.000 0.988 112 E CA 1.281 57.759 56.400 0.130 0.000 0.811 112 E CB -0.175 29.577 29.700 0.087 0.000 0.746 112 E HN 0.483 nan 8.360 nan 0.000 0.466 113 D N -0.551 119.970 120.400 0.201 0.000 2.224 113 D HA -0.094 4.511 4.640 -0.058 0.000 0.205 113 D C 1.464 177.971 176.300 0.344 0.000 0.965 113 D CA 0.497 54.621 54.000 0.207 0.000 0.852 113 D CB -0.103 40.767 40.800 0.117 0.000 0.947 113 D HN 0.134 nan 8.370 nan 0.000 0.494 114 F N 1.424 121.535 119.950 0.269 0.000 2.128 114 F HA -0.162 4.328 4.527 -0.061 0.000 0.295 114 F C 2.517 178.353 175.800 0.060 0.000 1.100 114 F CA 1.167 59.238 58.000 0.119 0.000 1.260 114 F CB 0.000 38.964 39.000 -0.060 0.000 1.009 114 F HN -0.189 nan 8.300 nan 0.000 0.476 115 Q N 0.645 120.600 119.800 0.258 0.000 2.061 115 Q HA -0.254 4.051 4.340 -0.058 0.000 0.204 115 Q C 2.411 178.430 176.000 0.031 0.000 0.984 115 Q CA 2.187 58.063 55.803 0.122 0.000 0.846 115 Q CB -0.382 28.432 28.738 0.126 0.000 0.902 115 Q HN 0.387 nan 8.270 nan 0.000 0.421 116 R N -1.020 119.509 120.500 0.048 0.000 2.083 116 R HA -0.145 4.160 4.340 -0.058 0.000 0.237 116 R C 2.069 178.363 176.300 -0.011 0.000 1.137 116 R CA 1.759 57.874 56.100 0.025 0.000 0.951 116 R CB -0.381 29.945 30.300 0.043 0.000 0.851 116 R HN 0.242 nan 8.270 nan 0.000 0.434 117 V N 1.182 121.075 119.914 -0.034 0.000 2.343 117 V HA -0.251 3.834 4.120 -0.058 0.000 0.247 117 V C 2.326 178.344 176.094 -0.128 0.000 1.051 117 V CA 1.415 63.678 62.300 -0.062 0.000 1.036 117 V CB -0.383 31.400 31.823 -0.066 0.000 0.654 117 V HN 0.351 nan 8.190 nan 0.000 0.451 118 I N 0.661 121.104 120.570 -0.212 0.000 2.315 118 I HA -0.147 3.988 4.170 -0.058 0.000 0.248 118 I C 2.218 178.279 176.117 -0.093 0.000 1.117 118 I CA 1.416 62.592 61.300 -0.207 0.000 1.404 118 I CB -1.435 36.426 38.000 -0.232 0.000 1.071 118 I HN 0.389 nan 8.210 nan 0.000 0.419 119 N N 0.635 119.303 118.700 -0.053 0.000 2.171 119 N HA -0.088 4.617 4.740 -0.058 0.000 0.184 119 N C 2.048 177.552 175.510 -0.010 0.000 1.021 119 N CA 0.974 54.015 53.050 -0.016 0.000 0.854 119 N CB -0.454 38.035 38.487 0.003 0.000 0.994 119 N HN 0.137 nan 8.380 nan 0.000 0.426 120 V N 1.732 121.639 119.914 -0.012 0.000 2.244 120 V HA -0.161 3.924 4.120 -0.058 0.000 0.244 120 V C 1.833 177.920 176.094 -0.012 0.000 1.042 120 V CA 1.501 63.800 62.300 -0.002 0.000 1.006 120 V CB -0.590 31.236 31.823 0.005 0.000 0.641 120 V HN 0.238 nan 8.190 nan 0.000 0.446 121 N N -0.079 118.601 118.700 -0.033 0.000 2.080 121 N HA -0.096 4.609 4.740 -0.058 0.000 0.189 121 N C 1.493 176.969 175.510 -0.056 0.000 1.036 121 N CA 1.348 54.364 53.050 -0.056 0.000 0.846 121 N CB -0.435 37.991 38.487 -0.102 0.000 1.015 121 N HN 0.334 nan 8.380 nan 0.000 0.423 122 L N 0.497 121.682 121.223 -0.063 0.000 2.116 122 L HA 0.280 4.585 4.340 -0.058 0.000 0.200 122 L C 1.883 178.764 176.870 0.018 0.000 1.084 122 L CA 1.058 55.872 54.840 -0.044 0.000 0.766 122 L CB -0.777 41.232 42.059 -0.083 0.000 0.930 122 L HN 0.059 nan 8.230 nan 0.000 0.453 123 I N -0.102 120.476 120.570 0.014 0.000 2.286 123 I HA -0.192 3.943 4.170 -0.058 0.000 0.248 123 I C 2.368 178.543 176.117 0.097 0.000 1.115 123 I CA 1.295 62.638 61.300 0.070 0.000 1.392 123 I CB -0.901 37.121 38.000 0.036 0.000 1.065 123 I HN 0.448 nan 8.210 nan 0.000 0.418 124 G N -0.152 108.676 108.800 0.047 0.000 2.432 124 G HA2 -0.213 3.712 3.960 -0.058 0.000 0.219 124 G HA3 -0.213 3.712 3.960 -0.058 0.000 0.219 124 G C 1.667 176.587 174.900 0.034 0.000 1.135 124 G CA 1.328 46.450 45.100 0.036 0.000 0.767 124 G HN 0.266 nan 8.290 nan 0.000 0.550 125 T N 0.368 114.948 114.554 0.043 0.000 2.812 125 T HA -0.051 4.264 4.350 -0.058 0.000 0.264 125 T C 1.893 176.629 174.700 0.060 0.000 1.042 125 T CA 0.871 62.992 62.100 0.036 0.000 1.140 125 T CB -0.243 68.642 68.868 0.029 0.000 0.870 125 T HN 0.240 nan 8.240 nan 0.000 0.445 126 F N 2.771 122.705 119.950 -0.026 0.000 2.126 126 F HA -0.124 4.367 4.527 -0.059 0.000 0.299 126 F C 2.166 177.956 175.800 -0.016 0.000 1.096 126 F CA 1.259 59.247 58.000 -0.021 0.000 1.255 126 F CB -0.469 38.517 39.000 -0.022 0.000 0.997 126 F HN 0.073 nan 8.300 nan 0.000 0.479 127 N N 0.244 118.942 118.700 -0.003 0.000 2.069 127 N HA -0.181 4.524 4.740 -0.058 0.000 0.191 127 N C 1.782 177.201 175.510 -0.152 0.000 1.031 127 N CA 2.013 55.014 53.050 -0.082 0.000 0.852 127 N CB -0.542 37.951 38.487 0.010 0.000 1.018 127 N HN 0.209 nan 8.380 nan 0.000 0.423 128 V N 0.832 120.685 119.914 -0.101 0.000 2.358 128 V HA -0.163 3.922 4.120 -0.058 0.000 0.246 128 V C 2.291 178.299 176.094 -0.143 0.000 1.047 128 V CA 1.299 63.542 62.300 -0.094 0.000 1.035 128 V CB -0.441 31.352 31.823 -0.049 0.000 0.658 128 V HN 0.334 nan 8.190 nan 0.000 0.452 129 I N 0.632 121.088 120.570 -0.191 0.000 2.127 129 I HA -0.309 3.826 4.170 -0.058 0.000 0.241 129 I C 2.850 178.792 176.117 -0.292 0.000 1.075 129 I CA 2.275 63.446 61.300 -0.215 0.000 1.334 129 I CB -0.492 37.375 38.000 -0.222 0.000 1.040 129 I HN 0.404 nan 8.210 nan 0.000 0.405 130 R N 1.374 121.571 120.500 -0.506 0.000 2.092 130 R HA -0.128 4.177 4.340 -0.058 0.000 0.231 130 R C 2.103 178.265 176.300 -0.230 0.000 1.119 130 R CA 1.327 57.154 56.100 -0.456 0.000 0.970 130 R CB -0.719 29.192 30.300 -0.649 0.000 0.864 130 R HN 0.340 nan 8.270 nan 0.000 0.440 131 L N 0.845 121.952 121.223 -0.193 0.000 2.109 131 L HA -0.032 4.273 4.340 -0.058 0.000 0.207 131 L C 2.486 179.304 176.870 -0.087 0.000 1.086 131 L CA 0.495 55.268 54.840 -0.112 0.000 0.760 131 L CB -0.203 41.801 42.059 -0.091 0.000 0.910 131 L HN 0.079 nan 8.230 nan 0.000 0.437 132 V N -0.202 119.658 119.914 -0.090 0.000 3.041 132 V HA -0.085 4.000 4.120 -0.058 0.000 0.260 132 V C 2.468 178.526 176.094 -0.059 0.000 1.105 132 V CA 1.286 63.549 62.300 -0.062 0.000 1.125 132 V CB 0.214 32.004 31.823 -0.054 0.000 0.730 132 V HN 0.396 nan 8.190 nan 0.000 0.479 133 A N 0.020 122.793 122.820 -0.078 0.000 1.898 133 A HA -0.006 4.279 4.320 -0.058 0.000 0.216 133 A C 2.317 179.875 177.584 -0.044 0.000 1.181 133 A CA 1.673 53.674 52.037 -0.060 0.000 0.620 133 A CB -1.100 17.858 19.000 -0.070 0.000 0.819 133 A HN 0.565 nan 8.150 nan 0.000 0.442 134 G N -0.640 108.131 108.800 -0.049 0.000 2.422 134 G HA2 -0.041 3.884 3.960 -0.058 0.000 0.218 134 G HA3 -0.041 3.884 3.960 -0.058 0.000 0.218 134 G C 1.455 176.339 174.900 -0.027 0.000 1.140 134 G CA 1.182 46.262 45.100 -0.034 0.000 0.775 134 G HN 0.306 nan 8.290 nan 0.000 0.545 135 V N 0.977 120.874 119.914 -0.028 0.000 2.307 135 V HA -0.159 3.926 4.120 -0.058 0.000 0.245 135 V C 2.843 178.928 176.094 -0.014 0.000 1.045 135 V CA 1.955 64.244 62.300 -0.019 0.000 1.024 135 V CB -0.431 31.381 31.823 -0.018 0.000 0.651 135 V HN 0.344 nan 8.190 nan 0.000 0.449 136 M N 0.524 120.114 119.600 -0.018 0.000 2.279 136 M HA -0.066 4.379 4.480 -0.058 0.000 0.264 136 M C 2.124 178.417 176.300 -0.011 0.000 1.062 136 M CA 1.762 57.054 55.300 -0.013 0.000 1.099 136 M CB -0.703 31.886 32.600 -0.018 0.000 1.394 136 M HN 0.490 nan 8.290 nan 0.000 0.426 137 G N -0.565 108.226 108.800 -0.014 0.000 2.559 137 G HA2 -0.165 3.760 3.960 -0.058 0.000 0.216 137 G HA3 -0.165 3.760 3.960 -0.058 0.000 0.216 137 G C 1.408 176.304 174.900 -0.008 0.000 1.126 137 G CA 0.404 45.498 45.100 -0.011 0.000 0.778 137 G HN 0.338 nan 8.290 nan 0.000 0.543 138 Q N 0.433 120.229 119.800 -0.007 0.000 2.389 138 Q HA 0.068 4.373 4.340 -0.058 0.000 0.204 138 Q C 0.559 176.558 176.000 -0.002 0.000 0.944 138 Q CA -0.041 55.760 55.803 -0.004 0.000 0.908 138 Q CB -0.132 28.603 28.738 -0.004 0.000 1.002 138 Q HN 0.364 nan 8.270 nan 0.000 0.493 139 N N 1.931 120.630 118.700 -0.001 0.000 2.479 139 N HA -0.008 4.697 4.740 -0.058 0.000 0.257 139 N C -0.103 175.408 175.510 0.001 0.000 1.232 139 N CA 0.239 53.290 53.050 0.001 0.000 0.920 139 N CB 0.604 39.091 38.487 0.000 0.000 1.105 139 N HN 0.104 nan 8.380 nan 0.000 0.444 140 E N 1.952 122.153 120.200 0.002 0.000 2.414 140 E HA 0.074 4.389 4.350 -0.058 0.000 0.263 140 E C -1.914 174.687 176.600 0.002 0.000 1.000 140 E CA -1.105 55.296 56.400 0.002 0.000 0.914 140 E CB 0.230 29.931 29.700 0.003 0.000 0.948 140 E HN 0.324 nan 8.360 nan 0.000 0.444 141 P HA -0.043 nan 4.420 nan 0.000 0.268 141 P C -0.611 176.691 177.300 0.004 0.000 1.205 141 P CA -0.204 62.898 63.100 0.003 0.000 0.771 141 P CB 0.476 32.179 31.700 0.004 0.000 0.858 142 D N 1.372 121.774 120.400 0.004 0.000 2.356 142 D HA -0.036 4.569 4.640 -0.058 0.000 0.258 142 D C 1.256 177.560 176.300 0.006 0.000 1.279 142 D CA -0.008 53.995 54.000 0.004 0.000 1.016 142 D CB -0.069 40.733 40.800 0.004 0.000 1.107 142 D HN 0.357 nan 8.370 nan 0.000 0.544 143 Q N -1.023 118.780 119.800 0.005 0.000 2.152 143 Q HA -0.055 4.250 4.340 -0.058 0.000 0.206 143 Q C 1.617 177.622 176.000 0.009 0.000 0.985 143 Q CA 1.623 57.429 55.803 0.006 0.000 0.863 143 Q CB -0.354 28.386 28.738 0.004 0.000 0.904 143 Q HN 0.712 nan 8.270 nan 0.000 0.422 144 G N -1.212 107.595 108.800 0.012 0.000 3.518 144 G HA2 0.359 4.284 3.960 -0.058 0.000 0.273 144 G HA3 0.359 4.284 3.960 -0.058 0.000 0.273 144 G C 0.672 175.586 174.900 0.023 0.000 1.199 144 G CA 0.172 45.284 45.100 0.020 0.000 0.899 144 G HN 0.429 nan 8.290 nan 0.000 0.533 145 G N -0.712 108.098 108.800 0.016 0.000 2.176 145 G HA2 -0.283 3.642 3.960 -0.058 0.000 0.253 145 G HA3 -0.283 3.642 3.960 -0.058 0.000 0.253 145 G C 0.328 175.234 174.900 0.011 0.000 0.979 145 G CA 0.416 45.525 45.100 0.014 0.000 0.641 145 G HN 0.760 nan 8.290 nan 0.000 0.530 146 Q N -0.170 119.637 119.800 0.011 0.000 2.257 146 Q HA 0.651 4.956 4.340 -0.058 0.000 0.255 146 Q C 1.317 177.318 176.000 0.002 0.000 0.920 146 Q CA -0.794 55.013 55.803 0.006 0.000 0.927 146 Q CB 0.582 29.325 28.738 0.008 0.000 1.229 146 Q HN 0.421 nan 8.270 nan 0.000 0.433 147 R N 1.918 122.417 120.500 -0.002 0.000 2.307 147 R HA 0.307 4.612 4.340 -0.058 0.000 0.200 147 R C 0.125 176.420 176.300 -0.008 0.000 0.893 147 R CA 0.434 56.532 56.100 -0.004 0.000 1.042 147 R CB 1.223 31.520 30.300 -0.005 0.000 1.059 147 R HN 0.731 nan 8.270 nan 0.000 0.530 148 G N -0.354 108.440 108.800 -0.010 0.000 2.451 148 G HA2 0.395 4.320 3.960 -0.058 0.000 0.292 148 G HA3 0.395 4.320 3.960 -0.058 0.000 0.292 148 G C -1.834 173.056 174.900 -0.017 0.000 1.427 148 G CA -0.556 44.535 45.100 -0.014 0.000 0.792 148 G HN -0.098 nan 8.290 nan 0.000 0.498 149 V N 0.555 120.457 119.914 -0.021 0.000 2.686 149 V HA 0.573 4.658 4.120 -0.058 0.000 0.306 149 V C -0.419 175.660 176.094 -0.025 0.000 1.065 149 V CA -0.566 61.720 62.300 -0.024 0.000 0.894 149 V CB 1.750 33.556 31.823 -0.027 0.000 1.004 149 V HN 0.688 nan 8.190 nan 0.000 0.424 150 I N 5.307 125.862 120.570 -0.024 0.000 2.378 150 I HA 0.550 4.685 4.170 -0.058 0.000 0.291 150 I C -0.837 175.269 176.117 -0.018 0.000 0.992 150 I CA -0.423 60.864 61.300 -0.022 0.000 1.154 150 I CB 1.791 39.776 38.000 -0.024 0.000 1.315 150 I HN 0.445 nan 8.210 nan 0.000 0.448 151 I N 6.502 127.064 120.570 -0.013 0.000 2.466 151 I HA 0.355 4.490 4.170 -0.058 0.000 0.289 151 I C -0.614 175.512 176.117 0.015 0.000 1.026 151 I CA -0.629 60.665 61.300 -0.010 0.000 1.078 151 I CB 1.572 39.554 38.000 -0.030 0.000 1.249 151 I HN 0.524 nan 8.210 nan 0.000 0.429 152 N N 3.495 122.207 118.700 0.020 0.000 2.404 152 N HA 0.512 5.217 4.740 -0.058 0.000 0.297 152 N C -0.868 174.675 175.510 0.055 0.000 1.163 152 N CA -0.563 52.506 53.050 0.030 0.000 0.864 152 N CB 2.174 40.672 38.487 0.017 0.000 1.247 152 N HN 0.393 nan 8.380 nan 0.000 0.510 153 T N 0.530 115.111 114.554 0.045 0.000 2.809 153 T HA 0.570 4.885 4.350 -0.058 0.000 0.296 153 T C 0.567 175.255 174.700 -0.021 0.000 1.015 153 T CA -0.541 61.590 62.100 0.052 0.000 0.954 153 T CB 1.368 70.243 68.868 0.011 0.000 0.950 153 T HN 0.585 nan 8.240 nan 0.000 0.450 154 A N 3.056 125.863 122.820 -0.022 0.000 3.893 154 A HA 0.926 5.211 4.320 -0.058 0.000 0.178 154 A C 0.643 178.170 177.584 -0.096 0.000 1.767 154 A CA -0.279 51.698 52.037 -0.100 0.000 1.675 154 A CB 0.018 18.960 19.000 -0.097 0.000 1.358 154 A HN 0.818 nan 8.150 nan 0.000 0.477 155 S N -3.738 111.913 115.700 -0.080 0.000 2.686 155 S HA 0.273 4.708 4.470 -0.058 0.000 0.273 155 S C 0.388 175.008 174.600 0.033 0.000 1.060 155 S CA 0.091 58.294 58.200 0.006 0.000 0.845 155 S CB 0.585 63.755 63.200 -0.049 0.000 1.086 155 S HN 1.759 nan 8.310 nan 0.000 0.461 156 V N 1.705 121.710 119.914 0.153 0.000 2.759 156 V HA 0.194 4.279 4.120 -0.058 0.000 0.256 156 V C 2.407 178.580 176.094 0.132 0.000 1.080 156 V CA 2.066 64.504 62.300 0.229 0.000 1.101 156 V CB -1.608 30.357 31.823 0.237 0.000 0.698 156 V HN 1.211 nan 8.190 nan 0.000 0.477 157 A N 0.713 123.591 122.820 0.096 0.000 2.186 157 A HA 0.081 4.366 4.320 -0.058 0.000 0.219 157 A C 2.337 179.863 177.584 -0.097 0.000 1.159 157 A CA 1.793 53.869 52.037 0.065 0.000 0.680 157 A CB -0.794 18.347 19.000 0.235 0.000 0.787 157 A HN 1.016 nan 8.150 nan 0.000 0.467 158 A N -1.846 120.772 122.820 -0.338 0.000 2.119 158 A HA 0.243 4.528 4.320 -0.058 0.000 0.217 158 A C 1.524 178.720 177.584 -0.645 0.000 1.153 158 A CA 1.234 52.921 52.037 -0.584 0.000 0.692 158 A CB -0.408 18.005 19.000 -0.979 0.000 0.799 158 A HN 0.500 nan 8.150 nan 0.000 0.458 159 F N -1.418 118.549 119.950 0.027 0.000 2.619 159 F HA 0.267 4.800 4.527 0.010 0.000 0.281 159 F C 0.754 176.577 175.800 0.038 0.000 1.065 159 F CA 0.179 58.196 58.000 0.029 0.000 1.304 159 F CB 0.282 39.299 39.000 0.030 0.000 1.059 159 F HN 0.068 nan 8.300 nan 0.000 0.648 160 E N 0.323 120.643 120.200 0.199 0.000 3.846 160 E HA 0.318 4.633 4.350 -0.058 0.000 0.216 160 E C 0.354 177.018 176.600 0.107 0.000 1.092 160 E CA -0.355 56.130 56.400 0.141 0.000 1.370 160 E CB 0.556 30.341 29.700 0.141 0.000 1.227 160 E HN 0.173 nan 8.360 nan 0.000 0.442 161 G N 1.160 110.012 108.800 0.087 0.000 2.321 161 G HA2 -0.075 3.850 3.960 -0.058 0.000 0.237 161 G HA3 -0.075 3.850 3.960 -0.058 0.000 0.237 161 G C 0.094 175.045 174.900 0.086 0.000 1.282 161 G CA -0.080 45.074 45.100 0.091 0.000 0.886 161 G HN 0.188 nan 8.290 nan 0.000 0.528 162 Q N 0.088 119.941 119.800 0.087 0.000 2.222 162 Q HA 0.316 4.621 4.340 -0.058 0.000 0.211 162 Q C 0.311 176.347 176.000 0.061 0.000 1.013 162 Q CA -0.955 54.890 55.803 0.070 0.000 0.993 162 Q CB 1.306 30.082 28.738 0.064 0.000 1.151 162 Q HN 0.340 nan 8.270 nan 0.000 0.544 163 V N 0.892 120.832 119.914 0.045 0.000 2.617 163 V HA 0.064 4.149 4.120 -0.058 0.000 0.304 163 V C 1.231 177.336 176.094 0.019 0.000 1.040 163 V CA 2.088 64.405 62.300 0.027 0.000 1.149 163 V CB 0.103 31.931 31.823 0.009 0.000 0.914 163 V HN 1.112 nan 8.190 nan 0.000 0.487 164 G N 3.755 112.572 108.800 0.029 0.000 2.213 164 G HA2 -0.234 3.691 3.960 -0.058 0.000 0.236 164 G HA3 -0.234 3.691 3.960 -0.058 0.000 0.236 164 G C 0.472 175.420 174.900 0.081 0.000 0.991 164 G CA 0.318 45.434 45.100 0.027 0.000 0.629 164 G HN 0.658 nan 8.290 nan 0.000 0.517 165 Q N 0.142 120.002 119.800 0.099 0.000 2.201 165 Q HA 0.620 4.925 4.340 -0.058 0.000 0.236 165 Q C 2.226 178.333 176.000 0.179 0.000 0.857 165 Q CA 0.354 56.243 55.803 0.145 0.000 1.025 165 Q CB 0.752 29.577 28.738 0.145 0.000 1.124 165 Q HN 0.613 nan 8.270 nan 0.000 0.473 166 A N 1.198 124.131 122.820 0.189 0.000 1.865 166 A HA -0.215 4.070 4.320 -0.058 0.000 0.217 166 A C 2.245 179.971 177.584 0.237 0.000 1.191 166 A CA 1.997 54.152 52.037 0.197 0.000 0.623 166 A CB -0.550 18.555 19.000 0.174 0.000 0.826 166 A HN 0.469 nan 8.150 nan 0.000 0.444 167 A N -1.896 121.078 122.820 0.257 0.000 1.902 167 A HA -0.108 4.177 4.320 -0.058 0.000 0.217 167 A C 2.199 179.723 177.584 -0.099 0.000 1.181 167 A CA 1.762 53.760 52.037 -0.064 0.000 0.623 167 A CB -0.798 18.242 19.000 0.068 0.000 0.818 167 A HN 0.753 nan 8.150 nan 0.000 0.443 168 Y N 0.994 121.256 120.300 -0.064 0.000 2.220 168 Y HA -0.115 4.401 4.550 -0.057 0.000 0.291 168 Y C 2.726 178.578 175.900 -0.080 0.000 1.129 168 Y CA 1.547 59.602 58.100 -0.074 0.000 1.161 168 Y CB -0.302 38.140 38.460 -0.029 0.000 0.997 168 Y HN 0.295 nan 8.280 nan 0.000 0.522 169 S N 0.350 116.078 115.700 0.047 0.000 2.368 169 S HA -0.202 4.233 4.470 -0.058 0.000 0.225 169 S C 2.285 176.809 174.600 -0.126 0.000 1.030 169 S CA 1.093 59.258 58.200 -0.058 0.000 0.999 169 S CB -0.833 62.382 63.200 0.024 0.000 0.844 169 S HN 0.629 nan 8.310 nan 0.000 0.459 170 A N 1.841 124.617 122.820 -0.074 0.000 1.908 170 A HA -0.144 4.141 4.320 -0.058 0.000 0.218 170 A C 2.390 179.868 177.584 -0.176 0.000 1.181 170 A CA 2.184 54.175 52.037 -0.077 0.000 0.627 170 A CB -1.070 17.932 19.000 0.003 0.000 0.818 170 A HN 0.637 nan 8.150 nan 0.000 0.445 171 S N -0.803 114.741 115.700 -0.259 0.000 2.402 171 S HA -0.123 4.312 4.470 -0.058 0.000 0.229 171 S C 1.824 176.265 174.600 -0.266 0.000 1.021 171 S CA 1.388 59.433 58.200 -0.258 0.000 0.974 171 S CB -0.165 62.873 63.200 -0.271 0.000 0.800 171 S HN 0.409 nan 8.310 nan 0.000 0.484 172 K N 1.299 121.488 120.400 -0.352 0.000 2.137 172 K HA 0.223 4.508 4.320 -0.058 0.000 0.202 172 K C 2.349 178.781 176.600 -0.280 0.000 1.052 172 K CA 1.110 57.185 56.287 -0.353 0.000 0.961 172 K CB -1.329 30.879 32.500 -0.488 0.000 0.741 172 K HN 0.508 nan 8.250 nan 0.000 0.452 173 G N 0.683 109.328 108.800 -0.259 0.000 2.443 173 G HA2 -0.177 3.748 3.960 -0.058 0.000 0.219 173 G HA3 -0.177 3.748 3.960 -0.058 0.000 0.219 173 G C 1.611 176.424 174.900 -0.145 0.000 1.131 173 G CA 0.999 45.964 45.100 -0.224 0.000 0.775 173 G HN 0.405 nan 8.290 nan 0.000 0.547 174 G N 1.002 109.721 108.800 -0.135 0.000 2.408 174 G HA2 -0.112 3.813 3.960 -0.058 0.000 0.217 174 G HA3 -0.112 3.813 3.960 -0.058 0.000 0.217 174 G C 1.732 176.582 174.900 -0.083 0.000 1.150 174 G CA 0.669 45.710 45.100 -0.097 0.000 0.776 174 G HN 0.439 nan 8.290 nan 0.000 0.542 175 I N 0.367 120.877 120.570 -0.100 0.000 2.179 175 I HA -0.169 3.966 4.170 -0.058 0.000 0.242 175 I C 2.792 178.883 176.117 -0.045 0.000 1.088 175 I CA 0.565 61.827 61.300 -0.064 0.000 1.357 175 I CB -0.335 37.618 38.000 -0.078 0.000 1.051 175 I HN 0.019 nan 8.210 nan 0.000 0.409 176 V N 1.100 120.970 119.914 -0.074 0.000 2.255 176 V HA -0.272 3.813 4.120 -0.058 0.000 0.247 176 V C 2.576 178.667 176.094 -0.005 0.000 1.051 176 V CA 2.361 64.643 62.300 -0.029 0.000 1.018 176 V CB -1.506 30.273 31.823 -0.074 0.000 0.641 176 V HN 0.603 nan 8.190 nan 0.000 0.445 177 G N 0.206 108.991 108.800 -0.025 0.000 2.448 177 G HA2 -0.267 3.658 3.960 -0.058 0.000 0.219 177 G HA3 -0.267 3.658 3.960 -0.058 0.000 0.219 177 G C 1.463 176.359 174.900 -0.008 0.000 1.127 177 G CA 1.113 46.207 45.100 -0.010 0.000 0.766 177 G HN 0.660 nan 8.290 nan 0.000 0.552 178 M N -0.666 118.928 119.600 -0.010 0.000 2.495 178 M HA 0.299 4.745 4.480 -0.058 0.000 0.237 178 M C 1.806 178.123 176.300 0.029 0.000 1.131 178 M CA 0.831 56.134 55.300 0.005 0.000 1.032 178 M CB -0.187 32.415 32.600 0.002 0.000 1.513 178 M HN -0.106 nan 8.290 nan 0.000 0.488 179 T N 2.136 116.704 114.554 0.023 0.000 2.737 179 T HA -0.090 4.225 4.350 -0.058 0.000 0.265 179 T C 1.687 176.398 174.700 0.018 0.000 1.038 179 T CA 1.669 63.784 62.100 0.025 0.000 1.144 179 T CB -0.204 68.678 68.868 0.024 0.000 0.866 179 T HN 0.415 nan 8.240 nan 0.000 0.434 180 L N 2.536 123.767 121.223 0.014 0.000 2.027 180 L HA 0.040 4.345 4.340 -0.058 0.000 0.206 180 L C -0.773 176.102 176.870 0.007 0.000 1.074 180 L CA 1.734 56.577 54.840 0.005 0.000 0.745 180 L CB -1.171 40.890 42.059 0.004 0.000 0.898 180 L HN 0.122 nan 8.230 nan 0.000 0.433 181 P HA -0.145 nan 4.420 nan 0.000 0.219 181 P C 2.056 179.375 177.300 0.030 0.000 1.150 181 P CA 1.686 64.796 63.100 0.016 0.000 0.814 181 P CB -0.007 31.700 31.700 0.012 0.000 0.787 182 I N 0.087 120.685 120.570 0.046 0.000 2.252 182 I HA -0.169 3.966 4.170 -0.058 0.000 0.245 182 I C 2.565 178.697 176.117 0.025 0.000 1.102 182 I CA 1.328 62.663 61.300 0.058 0.000 1.385 182 I CB -0.799 37.254 38.000 0.088 0.000 1.064 182 I HN -0.103 nan 8.210 nan 0.000 0.414 183 A N 0.893 123.720 122.820 0.010 0.000 2.015 183 A HA -0.163 4.122 4.320 -0.058 0.000 0.219 183 A C 2.359 179.937 177.584 -0.011 0.000 1.163 183 A CA 1.290 53.322 52.037 -0.008 0.000 0.646 183 A CB -0.463 18.525 19.000 -0.021 0.000 0.806 183 A HN 0.329 nan 8.150 nan 0.000 0.448 184 R N -0.446 120.051 120.500 -0.005 0.000 2.073 184 R HA -0.066 4.239 4.340 -0.058 0.000 0.229 184 R C 1.504 177.804 176.300 0.001 0.000 1.120 184 R CA 1.244 57.340 56.100 -0.006 0.000 0.967 184 R CB -0.354 29.944 30.300 -0.004 0.000 0.862 184 R HN 0.368 nan 8.270 nan 0.000 0.436 185 D N 0.783 121.190 120.400 0.011 0.000 2.149 185 D HA -0.128 4.477 4.640 -0.058 0.000 0.198 185 D C 1.564 177.868 176.300 0.008 0.000 0.990 185 D CA 1.183 55.193 54.000 0.016 0.000 0.839 185 D CB 0.076 40.896 40.800 0.033 0.000 0.948 185 D HN 0.199 nan 8.370 nan 0.000 0.460 186 L N -0.283 120.941 121.223 0.003 0.000 2.607 186 L HA 0.267 4.572 4.340 -0.058 0.000 0.228 186 L C 2.190 179.055 176.870 -0.008 0.000 1.123 186 L CA -0.004 54.833 54.840 -0.005 0.000 0.890 186 L CB -0.043 42.011 42.059 -0.009 0.000 1.103 186 L HN -0.088 nan 8.230 nan 0.000 0.468 187 A N 1.636 124.450 122.820 -0.009 0.000 1.883 187 A HA -0.110 4.175 4.320 -0.058 0.000 0.217 187 A C 0.028 177.608 177.584 -0.007 0.000 1.186 187 A CA 1.541 53.570 52.037 -0.013 0.000 0.624 187 A CB -1.676 17.313 19.000 -0.018 0.000 0.822 187 A HN 0.290 nan 8.150 nan 0.000 0.444 188 P HA -0.106 nan 4.420 nan 0.000 0.222 188 P C 1.094 178.393 177.300 -0.001 0.000 1.147 188 P CA 1.164 64.264 63.100 -0.001 0.000 0.790 188 P CB -0.277 31.424 31.700 0.001 0.000 0.780 189 I N -6.210 114.358 120.570 -0.003 0.000 3.976 189 I HA 0.512 4.647 4.170 -0.058 0.000 0.337 189 I C 0.849 176.963 176.117 -0.004 0.000 1.359 189 I CA 0.167 61.465 61.300 -0.004 0.000 1.098 189 I CB -0.542 37.455 38.000 -0.006 0.000 1.027 189 I HN -0.037 nan 8.210 nan 0.000 0.394 190 G N 2.701 111.498 108.800 -0.004 0.000 2.182 190 G HA2 -0.223 3.702 3.960 -0.058 0.000 0.248 190 G HA3 -0.223 3.702 3.960 -0.058 0.000 0.248 190 G C -0.184 174.711 174.900 -0.008 0.000 1.042 190 G CA -0.010 45.088 45.100 -0.004 0.000 0.775 190 G HN 0.489 nan 8.290 nan 0.000 0.501 191 I N 0.668 121.230 120.570 -0.013 0.000 2.330 191 I HA 0.382 4.517 4.170 -0.058 0.000 0.289 191 I C 1.001 177.106 176.117 -0.021 0.000 1.001 191 I CA -0.855 60.435 61.300 -0.016 0.000 1.193 191 I CB 1.047 39.036 38.000 -0.019 0.000 1.345 191 I HN 0.047 nan 8.210 nan 0.000 0.461 192 R N 4.532 125.019 120.500 -0.023 0.000 2.531 192 R HA 0.620 4.925 4.340 -0.058 0.000 0.273 192 R C -0.964 175.320 176.300 -0.026 0.000 1.070 192 R CA -0.581 55.501 56.100 -0.030 0.000 1.112 192 R CB 1.518 31.799 30.300 -0.032 0.000 1.049 192 R HN 0.331 nan 8.270 nan 0.000 0.508 193 V N 2.897 122.795 119.914 -0.027 0.000 2.482 193 V HA 0.351 4.436 4.120 -0.058 0.000 0.295 193 V C -0.611 175.472 176.094 -0.018 0.000 1.026 193 V CA -0.681 61.608 62.300 -0.017 0.000 0.856 193 V CB 1.875 33.693 31.823 -0.008 0.000 1.001 193 V HN 0.441 nan 8.190 nan 0.000 0.424 194 V N 3.217 123.122 119.914 -0.016 0.000 2.876 194 V HA 0.656 4.741 4.120 -0.058 0.000 0.312 194 V C -0.112 175.981 176.094 -0.002 0.000 1.085 194 V CA -0.408 61.884 62.300 -0.013 0.000 0.945 194 V CB 2.798 34.605 31.823 -0.026 0.000 1.017 194 V HN 0.841 nan 8.190 nan 0.000 0.428 195 T N 4.440 119.002 114.554 0.013 0.000 2.829 195 T HA 0.693 5.008 4.350 -0.058 0.000 0.280 195 T C -0.560 174.165 174.700 0.043 0.000 0.999 195 T CA -0.203 61.914 62.100 0.029 0.000 0.983 195 T CB 1.265 70.154 68.868 0.037 0.000 0.968 195 T HN 0.388 nan 8.240 nan 0.000 0.446 196 I N 2.213 122.817 120.570 0.057 0.000 2.441 196 I HA 0.599 4.734 4.170 -0.058 0.000 0.295 196 I C 0.058 176.247 176.117 0.120 0.000 0.994 196 I CA -0.958 60.389 61.300 0.078 0.000 1.144 196 I CB 1.630 39.665 38.000 0.059 0.000 1.314 196 I HN 0.677 nan 8.210 nan 0.000 0.445 197 A N 8.163 131.068 122.820 0.142 0.000 2.644 197 A HA 0.644 4.929 4.320 -0.058 0.000 0.343 197 A C -2.616 175.073 177.584 0.174 0.000 1.324 197 A CA -1.523 50.608 52.037 0.157 0.000 0.846 197 A CB -0.229 18.925 19.000 0.257 0.000 1.128 197 A HN 0.304 nan 8.150 nan 0.000 0.484 198 P HA 0.301 nan 4.420 nan 0.000 0.272 198 P C 0.950 178.406 177.300 0.259 0.000 1.230 198 P CA 0.208 63.417 63.100 0.181 0.000 0.788 198 P CB 1.218 32.845 31.700 -0.121 0.000 0.949 199 G N 1.184 110.217 108.800 0.388 0.000 3.348 199 G HA2 0.371 4.296 3.960 -0.058 0.000 0.180 199 G HA3 0.371 4.296 3.960 -0.058 0.000 0.180 199 G C -0.655 174.426 174.900 0.303 0.000 1.915 199 G CA -0.411 44.851 45.100 0.270 0.000 0.937 199 G HN 0.382 nan 8.290 nan 0.000 0.564 200 L N 0.327 121.665 121.223 0.192 0.000 2.307 200 L HA 0.590 4.895 4.340 -0.058 0.000 0.284 200 L C -1.294 175.599 176.870 0.037 0.000 1.023 200 L CA -0.477 54.447 54.840 0.140 0.000 0.810 200 L CB 1.797 43.868 42.059 0.021 0.000 1.231 200 L HN 0.163 nan 8.230 nan 0.000 0.423 201 F N 0.833 120.777 119.950 -0.011 0.000 2.563 201 F HA 0.565 5.055 4.527 -0.062 0.000 0.316 201 F C 0.346 176.131 175.800 -0.025 0.000 1.076 201 F CA -0.797 57.193 58.000 -0.016 0.000 0.921 201 F CB 2.055 41.040 39.000 -0.025 0.000 1.209 201 F HN 0.417 nan 8.300 nan 0.000 0.462 202 A N 2.373 125.239 122.820 0.076 0.000 2.797 202 A HA 0.517 4.802 4.320 -0.058 0.000 0.296 202 A C 0.089 177.717 177.584 0.074 0.000 1.580 202 A CA 0.227 52.290 52.037 0.044 0.000 1.277 202 A CB -1.139 17.860 19.000 -0.001 0.000 1.101 202 A HN 0.728 nan 8.150 nan 0.000 0.562 203 T N -1.403 113.190 114.554 0.065 0.000 2.831 203 T HA 0.644 4.959 4.350 -0.058 0.000 0.287 203 T C -2.565 172.143 174.700 0.013 0.000 1.070 203 T CA -1.718 60.405 62.100 0.038 0.000 1.010 203 T CB 1.529 70.412 68.868 0.024 0.000 1.264 203 T HN 0.010 nan 8.240 nan 0.000 0.532 204 P HA 0.121 nan 4.420 nan 0.000 0.234 204 P C 1.423 178.715 177.300 -0.012 0.000 1.167 204 P CA 0.101 63.197 63.100 -0.007 0.000 0.763 204 P CB -0.036 31.657 31.700 -0.011 0.000 0.835 205 L N -1.375 119.840 121.223 -0.014 0.000 1.976 205 L HA -0.190 4.115 4.340 -0.058 0.000 0.209 205 L C 1.881 178.738 176.870 -0.021 0.000 1.071 205 L CA 2.068 56.893 54.840 -0.026 0.000 0.746 205 L CB -1.064 40.979 42.059 -0.027 0.000 0.890 205 L HN -0.098 nan 8.230 nan 0.000 0.432 206 L N -1.659 119.562 121.223 -0.005 0.000 2.046 206 L HA 0.050 4.355 4.340 -0.058 0.000 0.203 206 L C 1.690 178.559 176.870 -0.002 0.000 1.111 206 L CA 1.418 56.257 54.840 -0.002 0.000 0.769 206 L CB -1.928 40.138 42.059 0.011 0.000 0.914 206 L HN 0.426 nan 8.230 nan 0.000 0.448 213 V N 0.908 120.858 119.914 0.059 0.000 2.685 213 V HA 0.380 4.465 4.120 -0.058 0.000 0.244 213 V C 2.485 178.646 176.094 0.112 0.000 1.054 213 V CA 2.565 64.907 62.300 0.070 0.000 1.076 213 V CB -0.417 31.423 31.823 0.029 0.000 0.725 213 V HN 0.766 nan 8.190 nan 0.000 0.467 214 R N 1.529 122.071 120.500 0.070 0.000 2.090 214 R HA -0.051 4.254 4.340 -0.058 0.000 0.219 214 R C 1.939 178.266 176.300 0.045 0.000 1.100 214 R CA 1.517 57.646 56.100 0.048 0.000 0.991 214 R CB -1.487 28.824 30.300 0.020 0.000 0.893 214 R HN 0.969 nan 8.270 nan 0.000 0.443 215 N N -0.612 118.120 118.700 0.053 0.000 2.467 215 N HA -0.011 4.694 4.740 -0.058 0.000 0.184 215 N C 1.278 176.814 175.510 0.044 0.000 1.106 215 N CA 0.988 54.055 53.050 0.028 0.000 0.892 215 N CB -0.375 38.123 38.487 0.019 0.000 0.969 215 N HN 0.441 nan 8.380 nan 0.000 0.454 216 F N 0.962 120.904 119.950 -0.012 0.000 2.206 216 F HA 0.129 4.621 4.527 -0.058 0.000 0.298 216 F C 2.410 178.205 175.800 -0.008 0.000 1.090 216 F CA 1.309 59.304 58.000 -0.008 0.000 1.323 216 F CB -0.524 38.473 39.000 -0.006 0.000 1.028 216 F HN 0.110 nan 8.300 nan 0.000 0.492 217 L N 0.553 121.702 121.223 -0.122 0.000 2.046 217 L HA 0.119 4.424 4.340 -0.058 0.000 0.208 217 L C 2.682 179.423 176.870 -0.215 0.000 1.077 217 L CA 2.153 56.883 54.840 -0.183 0.000 0.747 217 L CB -2.278 39.777 42.059 -0.006 0.000 0.896 217 L HN 0.401 nan 8.230 nan 0.000 0.432 218 A N -1.507 121.225 122.820 -0.146 0.000 2.119 218 A HA 0.023 4.308 4.320 -0.058 0.000 0.217 218 A C 2.541 180.035 177.584 -0.149 0.000 1.153 218 A CA 1.388 53.346 52.037 -0.133 0.000 0.692 218 A CB -0.556 18.385 19.000 -0.098 0.000 0.799 218 A HN 0.617 nan 8.150 nan 0.000 0.458 219 S N -1.125 114.455 115.700 -0.199 0.000 2.489 219 S HA 0.062 4.497 4.470 -0.058 0.000 0.228 219 S C 2.171 176.642 174.600 -0.216 0.000 0.995 219 S CA 1.071 59.163 58.200 -0.181 0.000 0.934 219 S CB -0.044 63.060 63.200 -0.159 0.000 0.771 219 S HN 0.881 nan 8.310 nan 0.000 0.522 220 Q N 0.480 120.100 119.800 -0.300 0.000 2.451 220 Q HA 0.290 4.595 4.340 -0.058 0.000 0.206 220 Q C 0.709 176.636 176.000 -0.122 0.000 0.947 220 Q CA 0.394 56.060 55.803 -0.227 0.000 0.937 220 Q CB -0.538 28.037 28.738 -0.273 0.000 1.025 220 Q HN 0.402 nan 8.270 nan 0.000 0.511 221 V N 2.104 121.951 119.914 -0.112 0.000 2.432 221 V HA 0.106 4.191 4.120 -0.058 0.000 0.271 221 V C -1.600 174.474 176.094 -0.034 0.000 1.046 221 V CA -1.053 61.203 62.300 -0.073 0.000 0.945 221 V CB 1.393 33.153 31.823 -0.104 0.000 0.992 221 V HN 0.261 nan 8.190 nan 0.000 0.471 222 P HA -0.142 nan 4.420 nan 0.000 0.213 222 P C -0.169 177.219 177.300 0.146 0.000 1.176 222 P CA 1.524 64.661 63.100 0.060 0.000 0.919 222 P CB 0.185 31.923 31.700 0.063 0.000 0.791 223 F N -2.560 117.369 119.950 -0.035 0.000 2.655 223 F HA 0.337 4.827 4.527 -0.061 0.000 0.324 223 F C -2.980 172.799 175.800 -0.035 0.000 1.081 223 F CA -2.353 55.627 58.000 -0.035 0.000 1.088 223 F CB 0.533 39.518 39.000 -0.025 0.000 1.327 223 F HN -0.239 nan 8.300 nan 0.000 0.522 224 P HA 0.183 nan 4.420 nan 0.000 0.275 224 P C -0.533 176.520 177.300 -0.412 0.000 1.227 224 P CA -0.144 62.246 63.100 -1.183 0.000 0.781 224 P CB 1.408 32.578 31.700 -0.883 0.000 0.906 225 S N 2.920 118.502 115.700 -0.197 0.000 4.139 225 S HA 0.233 4.668 4.470 -0.058 0.000 0.215 225 S C 0.016 174.544 174.600 -0.120 0.000 1.390 225 S CA -0.453 57.688 58.200 -0.099 0.000 0.885 225 S CB -1.297 61.901 63.200 -0.002 0.000 1.560 225 S HN 0.466 nan 8.310 nan 0.000 0.449 226 R N 1.202 121.603 120.500 -0.165 0.000 2.780 226 R HA 0.379 4.684 4.340 -0.058 0.000 0.280 226 R C -1.357 174.824 176.300 -0.198 0.000 1.016 226 R CA -1.169 54.838 56.100 -0.155 0.000 0.854 226 R CB 0.285 30.490 30.300 -0.159 0.000 1.293 226 R HN 0.176 nan 8.270 nan 0.000 0.483 227 L N 1.184 122.297 121.223 -0.183 0.000 2.483 227 L HA 0.270 4.575 4.340 -0.058 0.000 0.275 227 L C 1.244 177.877 176.870 -0.396 0.000 1.220 227 L CA 0.369 55.061 54.840 -0.246 0.000 0.833 227 L CB 0.194 42.152 42.059 -0.168 0.000 1.102 227 L HN 0.880 nan 8.230 nan 0.000 0.490 228 G N 0.476 108.823 108.800 -0.755 0.000 2.554 228 G HA2 0.088 4.013 3.960 -0.058 0.000 0.238 228 G HA3 0.088 4.013 3.960 -0.058 0.000 0.238 228 G C -0.719 173.806 174.900 -0.624 0.000 1.259 228 G CA -0.314 44.058 45.100 -1.214 0.000 0.843 228 G HN 0.687 nan 8.290 nan 0.000 0.582 229 D N 1.262 121.507 120.400 -0.258 0.000 2.168 229 D HA 0.301 4.906 4.640 -0.058 0.000 0.246 229 D C -1.617 174.873 176.300 0.317 0.000 1.050 229 D CA -2.250 51.774 54.000 0.041 0.000 0.857 229 D CB 2.165 42.968 40.800 0.004 0.000 1.169 229 D HN -0.040 nan 8.370 nan 0.000 0.453 230 P HA -0.094 nan 4.420 nan 0.000 0.217 230 P C 0.910 178.375 177.300 0.274 0.000 1.148 230 P CA 1.511 64.799 63.100 0.313 0.000 0.828 230 P CB 0.185 31.979 31.700 0.157 0.000 0.783 231 A N -0.173 122.766 122.820 0.199 0.000 2.019 231 A HA -0.223 4.062 4.320 -0.058 0.000 0.219 231 A C 2.059 179.761 177.584 0.197 0.000 1.164 231 A CA 1.530 53.664 52.037 0.161 0.000 0.644 231 A CB -1.015 18.045 19.000 0.100 0.000 0.805 231 A HN 0.221 nan 8.150 nan 0.000 0.449 232 E N -1.771 118.576 120.200 0.244 0.000 2.107 232 E HA -0.169 4.146 4.350 -0.058 0.000 0.191 232 E C 1.774 178.560 176.600 0.311 0.000 0.982 232 E CA 1.241 57.793 56.400 0.254 0.000 0.809 232 E CB -0.292 29.552 29.700 0.239 0.000 0.756 232 E HN 0.829 nan 8.360 nan 0.000 0.459 233 Y N 1.379 121.807 120.300 0.214 0.000 2.145 233 Y HA -0.209 4.304 4.550 -0.062 0.000 0.286 233 Y C 2.254 178.170 175.900 0.027 0.000 1.145 233 Y CA 1.504 59.606 58.100 0.004 0.000 1.148 233 Y CB -0.308 37.978 38.460 -0.289 0.000 0.981 233 Y HN -0.010 nan 8.280 nan 0.000 0.507 234 A N -0.205 122.731 122.820 0.194 0.000 1.933 234 A HA -0.258 4.027 4.320 -0.058 0.000 0.218 234 A C 2.304 179.891 177.584 0.005 0.000 1.175 234 A CA 1.842 53.925 52.037 0.077 0.000 0.628 234 A CB -1.344 17.731 19.000 0.126 0.000 0.814 234 A HN 0.772 nan 8.150 nan 0.000 0.444 235 H N -0.600 118.460 119.070 -0.016 0.000 2.389 235 H HA -0.085 4.436 4.556 -0.060 0.000 0.299 235 H C 1.984 177.268 175.328 -0.073 0.000 1.081 235 H CA 1.739 57.770 56.048 -0.029 0.000 1.345 235 H CB -0.161 29.605 29.762 0.007 0.000 1.393 235 H HN 0.352 nan 8.280 nan 0.000 0.520 236 L N 0.736 121.919 121.223 -0.066 0.000 2.042 236 L HA -0.151 4.154 4.340 -0.058 0.000 0.210 236 L C 2.679 179.384 176.870 -0.276 0.000 1.076 236 L CA 1.140 55.880 54.840 -0.167 0.000 0.749 236 L CB -0.733 41.258 42.059 -0.114 0.000 0.893 236 L HN 0.067 nan 8.230 nan 0.000 0.432 237 V N -0.244 119.449 119.914 -0.367 0.000 2.332 237 V HA -0.372 3.713 4.120 -0.058 0.000 0.248 237 V C 2.583 178.557 176.094 -0.200 0.000 1.055 237 V CA 2.160 64.277 62.300 -0.305 0.000 1.038 237 V CB -0.722 30.917 31.823 -0.306 0.000 0.651 237 V HN 0.689 nan 8.190 nan 0.000 0.450 238 Q N -0.926 118.756 119.800 -0.196 0.000 2.096 238 Q HA -0.281 4.024 4.340 -0.058 0.000 0.204 238 Q C 2.230 178.119 176.000 -0.186 0.000 0.982 238 Q CA 1.997 57.698 55.803 -0.169 0.000 0.850 238 Q CB -0.100 28.539 28.738 -0.166 0.000 0.901 238 Q HN 0.462 nan 8.270 nan 0.000 0.422 239 M N -0.130 119.313 119.600 -0.262 0.000 2.080 239 M HA -0.141 4.304 4.480 -0.058 0.000 0.260 239 M C 2.231 178.461 176.300 -0.117 0.000 1.068 239 M CA 1.029 56.212 55.300 -0.195 0.000 1.109 239 M CB -1.077 31.397 32.600 -0.210 0.000 1.342 239 M HN 0.068 nan 8.290 nan 0.000 0.405 240 V N -0.001 119.840 119.914 -0.121 0.000 2.343 240 V HA -0.255 3.830 4.120 -0.058 0.000 0.247 240 V C 2.382 178.436 176.094 -0.068 0.000 1.051 240 V CA 1.561 63.810 62.300 -0.085 0.000 1.036 240 V CB -0.617 31.148 31.823 -0.097 0.000 0.654 240 V HN 0.402 nan 8.190 nan 0.000 0.451 241 I N -0.102 120.421 120.570 -0.079 0.000 2.179 241 I HA -0.261 3.874 4.170 -0.058 0.000 0.242 241 I C 2.557 178.649 176.117 -0.043 0.000 1.088 241 I CA 1.793 63.059 61.300 -0.057 0.000 1.357 241 I CB -0.387 37.574 38.000 -0.065 0.000 1.051 241 I HN 0.394 nan 8.210 nan 0.000 0.409 242 E N 0.187 120.356 120.200 -0.051 0.000 2.150 242 E HA -0.141 4.174 4.350 -0.058 0.000 0.193 242 E C 0.948 177.539 176.600 -0.017 0.000 0.985 242 E CA 0.363 56.741 56.400 -0.036 0.000 0.814 242 E CB -0.099 29.574 29.700 -0.045 0.000 0.752 242 E HN 0.307 nan 8.360 nan 0.000 0.466 243 N N 1.139 119.831 118.700 -0.014 0.000 2.415 243 N HA 0.037 4.742 4.740 -0.058 0.000 0.246 243 N C -2.145 173.392 175.510 0.045 0.000 1.078 243 N CA -1.641 51.420 53.050 0.017 0.000 0.942 243 N CB 1.215 39.713 38.487 0.018 0.000 1.140 243 N HN -0.167 nan 8.380 nan 0.000 0.501 244 P HA -0.028 nan 4.420 nan 0.000 0.228 244 P C 0.483 177.887 177.300 0.173 0.000 1.151 244 P CA 0.709 63.865 63.100 0.092 0.000 0.770 244 P CB 0.026 31.781 31.700 0.090 0.000 0.786 245 F N -1.415 118.526 119.950 -0.014 0.000 2.704 245 F HA 0.263 4.757 4.527 -0.056 0.000 0.304 245 F C 0.589 176.383 175.800 -0.010 0.000 1.094 245 F CA -0.602 57.392 58.000 -0.010 0.000 1.275 245 F CB 0.173 39.167 39.000 -0.008 0.000 1.073 245 F HN -0.257 nan 8.300 nan 0.000 0.586 246 L N 1.882 123.129 121.223 0.040 0.000 2.313 246 L HA 0.313 4.618 4.340 -0.058 0.000 0.282 246 L C -0.624 176.203 176.870 -0.073 0.000 1.092 246 L CA 0.019 54.841 54.840 -0.029 0.000 0.831 246 L CB -0.048 42.009 42.059 -0.003 0.000 1.159 246 L HN 0.139 nan 8.230 nan 0.000 0.442 247 N N 2.478 121.112 118.700 -0.110 0.000 2.516 247 N HA 0.462 5.167 4.740 -0.058 0.000 0.268 247 N C 0.094 175.551 175.510 -0.088 0.000 1.096 247 N CA 0.288 53.277 53.050 -0.102 0.000 0.954 247 N CB 1.663 40.062 38.487 -0.146 0.000 1.676 247 N HN 0.664 nan 8.380 nan 0.000 0.490 248 G N 1.154 109.921 108.800 -0.054 0.000 2.147 248 G HA2 -0.231 3.694 3.960 -0.058 0.000 0.244 248 G HA3 -0.231 3.694 3.960 -0.058 0.000 0.244 248 G C -0.123 174.765 174.900 -0.020 0.000 1.005 248 G CA 0.851 45.930 45.100 -0.036 0.000 0.713 248 G HN 0.789 nan 8.290 nan 0.000 0.515 249 E N -0.777 119.414 120.200 -0.015 0.000 2.320 249 E HA 0.753 5.068 4.350 -0.058 0.000 0.264 249 E C -0.489 176.125 176.600 0.024 0.000 0.923 249 E CA -0.845 55.556 56.400 0.001 0.000 0.796 249 E CB 2.130 31.823 29.700 -0.012 0.000 1.262 249 E HN 0.427 nan 8.360 nan 0.000 0.428 250 V N 3.452 123.394 119.914 0.047 0.000 2.487 250 V HA 0.482 4.567 4.120 -0.058 0.000 0.298 250 V C -0.300 175.835 176.094 0.069 0.000 1.028 250 V CA -0.607 61.744 62.300 0.084 0.000 0.860 250 V CB 1.403 33.330 31.823 0.173 0.000 0.991 250 V HN 0.623 nan 8.190 nan 0.000 0.427 251 I N 4.936 125.547 120.570 0.069 0.000 2.389 251 I HA 0.483 4.618 4.170 -0.058 0.000 0.288 251 I C 0.293 176.464 176.117 0.091 0.000 0.999 251 I CA -0.585 60.747 61.300 0.054 0.000 1.129 251 I CB 1.536 39.554 38.000 0.030 0.000 1.288 251 I HN 0.485 nan 8.210 nan 0.000 0.444 252 R N 5.155 125.706 120.500 0.085 0.000 2.389 252 R HA 0.385 4.690 4.340 -0.058 0.000 0.295 252 R C -0.853 175.523 176.300 0.126 0.000 1.075 252 R CA -0.525 55.647 56.100 0.121 0.000 1.005 252 R CB 0.831 31.179 30.300 0.080 0.000 0.987 252 R HN 0.331 nan 8.270 nan 0.000 0.452 253 L N 4.540 125.871 121.223 0.180 0.000 2.417 253 L HA 0.284 4.589 4.340 -0.058 0.000 0.259 253 L C -0.944 176.109 176.870 0.306 0.000 1.023 253 L CA 0.060 55.039 54.840 0.230 0.000 0.901 253 L CB 1.027 43.246 42.059 0.266 0.000 1.227 253 L HN 0.759 nan 8.230 nan 0.000 0.454 254 D N 1.551 122.060 120.400 0.182 0.000 2.619 254 D HA 0.186 4.791 4.640 -0.058 0.000 0.300 254 D C 0.914 177.234 176.300 0.033 0.000 1.502 254 D CA 0.370 54.449 54.000 0.131 0.000 0.865 254 D CB -0.253 40.633 40.800 0.143 0.000 1.343 254 D HN 0.651 nan 8.370 nan 0.000 0.447 255 G N 0.565 109.371 108.800 0.010 0.000 2.155 255 G HA2 -0.013 3.913 3.960 -0.058 0.000 0.257 255 G HA3 -0.013 3.913 3.960 -0.058 0.000 0.257 255 G C 1.115 176.021 174.900 0.010 0.000 0.983 255 G CA 1.136 46.215 45.100 -0.036 0.000 0.676 255 G HN 1.531 nan 8.290 nan 0.000 0.528 256 A N -2.103 120.736 122.820 0.033 0.000 3.080 256 A HA -0.233 4.052 4.320 -0.058 0.000 0.254 256 A C 0.897 178.499 177.584 0.029 0.000 1.277 256 A CA 1.460 53.520 52.037 0.037 0.000 1.065 256 A CB -1.981 17.048 19.000 0.049 0.000 1.160 256 A HN 2.002 nan 8.150 nan 0.000 0.886 257 I N 0.686 121.271 120.570 0.025 0.000 2.752 257 I HA 0.212 4.347 4.170 -0.058 0.000 0.287 257 I C 0.387 176.526 176.117 0.037 0.000 1.188 257 I CA 0.147 61.458 61.300 0.020 0.000 1.427 257 I CB 0.244 38.249 38.000 0.008 0.000 1.365 257 I HN 0.339 nan 8.210 nan 0.000 0.585 258 R N 7.732 128.251 120.500 0.033 0.000 2.513 258 R HA 0.432 4.737 4.340 -0.058 0.000 0.301 258 R C -1.016 175.314 176.300 0.050 0.000 0.968 258 R CA -0.967 55.162 56.100 0.049 0.000 0.872 258 R CB 1.814 32.139 30.300 0.042 0.000 1.177 258 R HN 0.536 nan 8.270 nan 0.000 0.444 259 M N 3.238 122.880 119.600 0.070 0.000 2.185 259 M HA 0.171 4.616 4.480 -0.058 0.000 0.357 259 M C 0.771 177.111 176.300 0.068 0.000 1.260 259 M CA -0.145 55.195 55.300 0.067 0.000 1.124 259 M CB 0.679 33.331 32.600 0.086 0.000 1.600 259 M HN 0.431 nan 8.290 nan 0.000 0.467 260 Q N 3.672 123.512 119.800 0.066 0.000 2.212 260 Q HA 0.614 4.919 4.340 -0.058 0.000 0.238 260 Q C -2.494 173.553 176.000 0.079 0.000 0.955 260 Q CA -1.736 54.111 55.803 0.072 0.000 0.906 260 Q CB -0.086 28.702 28.738 0.083 0.000 1.215 260 Q HN 0.323 nan 8.270 nan 0.000 0.478 261 P HA 0.000 nan 4.420 nan 0.000 0.216 261 P CA 0.000 63.137 63.100 0.062 0.000 0.800 261 P CB 0.000 31.730 31.700 0.051 0.000 0.726