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 2nqo_1_A DATA FIRST_RESID 29 DATA SEQUENCE YPPIKNTKVG LALSSHPLAS EIGQKVLEEG GNAIDAAVAI GFALAVVHPA DATA SEQUENCE AGNIGGGGFA VIHLANGENV ALDFREKAPL KATKNMFLDK QGNVVPKLSE DATA SEQUENCE DGYLAAGVPG TVAGMEAMLK KYGTKKLSQL IDPAIKLAEN GYAISQRQAE DATA SEQUENCE TLKEARERFL KYSSSKKYFF KKGHLDYQEG DLFVQKDLAK TLNQIKTLGA DATA SEQUENCE KGFYQGQVAE LIEKDMKKNG GIITKEDLAS YNVKWRKPVV GSYRGYKIIS DATA SEQUENCE MSPPSSGGTH LIQILNVMEN ADLSALGYGA SKNIHIAAEA MRQAYADRSV DATA SEQUENCE YMGDADFVSV PVDKLINKAY AKKIFDTIQP DTVTPSSQIK PGMGQLH 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 29 Y HA 0.000 nan 4.550 nan 0.000 0.201 29 Y C 0.000 175.889 175.900 -0.018 0.000 1.272 29 Y CA 0.000 58.088 58.100 -0.020 0.000 1.940 29 Y CB 0.000 38.447 38.460 -0.021 0.000 1.050 30 P HA 0.292 nan 4.420 nan 0.000 0.255 30 P C -2.619 174.675 177.300 -0.011 0.000 1.161 30 P CA -0.052 63.042 63.100 -0.011 0.000 0.768 30 P CB 0.312 32.007 31.700 -0.008 0.000 0.746 31 P HA 0.125 nan 4.420 nan 0.000 0.270 31 P C 0.230 177.527 177.300 -0.007 0.000 1.223 31 P CA -0.274 62.820 63.100 -0.010 0.000 0.785 31 P CB 0.482 32.175 31.700 -0.011 0.000 0.923 32 I N 0.717 121.284 120.570 -0.005 0.000 2.892 32 I HA 0.089 4.257 4.170 -0.004 0.000 0.287 32 I C 0.914 177.030 176.117 -0.000 0.000 1.205 32 I CA 0.355 61.653 61.300 -0.002 0.000 1.409 32 I CB 0.125 38.124 38.000 -0.001 0.000 1.367 32 I HN 0.305 nan 8.210 nan 0.000 0.597 33 K N 4.636 125.037 120.400 0.002 0.000 2.498 33 K HA 0.417 4.735 4.320 -0.004 0.000 0.254 33 K C -1.399 175.204 176.600 0.005 0.000 0.933 33 K CA -0.699 55.590 56.287 0.003 0.000 0.806 33 K CB 1.789 34.290 32.500 0.002 0.000 1.301 33 K HN 0.677 nan 8.250 nan 0.000 0.432 34 N N 1.375 120.079 118.700 0.007 0.000 2.516 34 N HA 0.102 4.840 4.740 -0.004 0.000 0.268 34 N C -1.045 174.470 175.510 0.009 0.000 1.096 34 N CA -0.239 52.816 53.050 0.008 0.000 0.954 34 N CB 2.095 40.588 38.487 0.010 0.000 1.676 34 N HN 0.711 nan 8.380 nan 0.000 0.490 35 T N -0.730 113.829 114.554 0.009 0.000 3.170 35 T HA 0.357 4.705 4.350 -0.004 0.000 0.288 35 T C 0.663 175.369 174.700 0.010 0.000 0.992 35 T CA -0.048 62.057 62.100 0.009 0.000 0.909 35 T CB 0.481 69.354 68.868 0.008 0.000 1.133 35 T HN 0.440 nan 8.240 nan 0.000 0.530 36 K N 1.174 121.581 120.400 0.011 0.000 2.386 36 K HA 0.319 4.637 4.320 -0.004 0.000 0.237 36 K C 1.867 178.475 176.600 0.013 0.000 1.122 36 K CA 0.861 57.155 56.287 0.011 0.000 0.838 36 K CB -0.003 32.503 32.500 0.010 0.000 1.364 36 K HN 0.134 nan 8.250 nan 0.000 0.440 37 V N -1.160 118.762 119.914 0.014 0.000 3.650 37 V HA 0.382 4.500 4.120 -0.004 0.000 0.271 37 V C 0.664 176.769 176.094 0.018 0.000 1.281 37 V CA 0.419 62.729 62.300 0.016 0.000 1.120 37 V CB -0.580 31.253 31.823 0.016 0.000 0.856 37 V HN 0.608 nan 8.190 nan 0.000 0.443 38 G N 0.264 109.074 108.800 0.017 0.000 2.526 38 G HA2 -0.058 3.900 3.960 -0.004 0.000 0.250 38 G HA3 -0.058 3.900 3.960 -0.004 0.000 0.250 38 G C -1.078 173.832 174.900 0.018 0.000 1.289 38 G CA -0.301 44.810 45.100 0.019 0.000 0.947 38 G HN 0.524 nan 8.290 nan 0.000 0.517 39 L N -0.120 121.115 121.223 0.019 0.000 2.388 39 L HA 0.796 5.134 4.340 -0.004 0.000 0.264 39 L C 0.274 177.157 176.870 0.021 0.000 0.998 39 L CA -0.628 54.223 54.840 0.018 0.000 0.817 39 L CB 2.360 44.427 42.059 0.015 0.000 1.338 39 L HN 1.543 nan 8.230 nan 0.000 0.414 40 A N 4.088 126.921 122.820 0.021 0.000 2.522 40 A HA 0.731 5.049 4.320 -0.004 0.000 0.285 40 A C -1.118 176.480 177.584 0.022 0.000 1.198 40 A CA -0.300 51.752 52.037 0.024 0.000 0.742 40 A CB 0.568 19.582 19.000 0.025 0.000 1.176 40 A HN 0.577 nan 8.150 nan 0.000 0.444 41 L N 2.491 123.728 121.223 0.022 0.000 2.341 41 L HA 0.751 5.089 4.340 -0.004 0.000 0.278 41 L C 0.502 177.386 176.870 0.025 0.000 1.005 41 L CA -0.427 54.425 54.840 0.020 0.000 0.818 41 L CB 2.126 44.193 42.059 0.014 0.000 1.259 41 L HN 0.822 nan 8.230 nan 0.000 0.418 42 S N 0.248 115.963 115.700 0.025 0.000 2.806 42 S HA 0.392 4.860 4.470 -0.004 0.000 0.306 42 S C 0.239 174.851 174.600 0.020 0.000 1.167 42 S CA -0.606 57.615 58.200 0.034 0.000 0.847 42 S CB 1.775 65.002 63.200 0.046 0.000 1.216 42 S HN 0.377 nan 8.310 nan 0.000 0.532 43 S N 0.515 116.225 115.700 0.018 0.000 2.593 43 S HA 0.208 4.676 4.470 -0.004 0.000 0.217 43 S C -0.105 174.439 174.600 -0.094 0.000 0.966 43 S CA -0.015 58.158 58.200 -0.044 0.000 0.914 43 S CB -0.575 62.590 63.200 -0.058 0.000 0.776 43 S HN 0.682 nan 8.310 nan 0.000 0.523 44 H N 0.417 119.418 119.070 -0.116 0.000 2.689 44 H HA 0.298 4.852 4.556 -0.004 0.000 0.346 44 H C -2.599 172.689 175.328 -0.067 0.000 1.037 44 H CA -1.982 53.995 56.048 -0.118 0.000 1.234 44 H CB 2.145 31.822 29.762 -0.142 0.000 1.572 44 H HN -0.166 nan 8.280 nan 0.000 0.524 45 P HA -0.182 nan 4.420 nan 0.000 0.215 45 P C 1.783 179.182 177.300 0.164 0.000 1.163 45 P CA 1.358 64.507 63.100 0.082 0.000 0.894 45 P CB 0.400 32.098 31.700 -0.003 0.000 0.791 46 L N -1.446 119.966 121.223 0.314 0.000 2.046 46 L HA -0.192 4.146 4.340 -0.004 0.000 0.208 46 L C 2.491 179.365 176.870 0.007 0.000 1.077 46 L CA 1.726 56.621 54.840 0.092 0.000 0.747 46 L CB -1.222 40.813 42.059 -0.039 0.000 0.896 46 L HN -0.033 nan 8.230 nan 0.000 0.432 47 A N -0.691 122.126 122.820 -0.005 0.000 1.898 47 A HA -0.146 4.172 4.320 -0.004 0.000 0.216 47 A C 2.506 180.100 177.584 0.016 0.000 1.181 47 A CA 1.838 53.860 52.037 -0.025 0.000 0.620 47 A CB -0.492 18.490 19.000 -0.030 0.000 0.819 47 A HN 0.364 nan 8.150 nan 0.000 0.442 48 S N -0.522 115.203 115.700 0.041 0.000 2.355 48 S HA -0.175 4.292 4.470 -0.004 0.000 0.222 48 S C 1.963 176.578 174.600 0.025 0.000 1.031 48 S CA 1.345 59.564 58.200 0.032 0.000 0.993 48 S CB -0.308 62.911 63.200 0.031 0.000 0.859 48 S HN 0.766 nan 8.310 nan 0.000 0.453 49 E N 1.132 121.349 120.200 0.028 0.000 2.085 49 E HA -0.168 4.179 4.350 -0.004 0.000 0.194 49 E C 1.980 178.589 176.600 0.016 0.000 0.994 49 E CA 1.142 57.556 56.400 0.022 0.000 0.801 49 E CB -0.245 29.471 29.700 0.026 0.000 0.743 49 E HN 0.478 nan 8.360 nan 0.000 0.453 50 I N 0.795 121.371 120.570 0.011 0.000 2.208 50 I HA -0.222 3.946 4.170 -0.004 0.000 0.245 50 I C 2.540 178.666 176.117 0.014 0.000 1.097 50 I CA 1.355 62.658 61.300 0.007 0.000 1.363 50 I CB -0.524 37.474 38.000 -0.004 0.000 1.051 50 I HN 0.292 nan 8.210 nan 0.000 0.413 51 G N -0.408 108.402 108.800 0.018 0.000 2.402 51 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.216 51 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.216 51 G C 1.528 176.441 174.900 0.022 0.000 1.162 51 G CA 0.604 45.718 45.100 0.023 0.000 0.777 51 G HN 0.272 nan 8.290 nan 0.000 0.539 52 Q N 0.629 120.441 119.800 0.020 0.000 2.050 52 Q HA -0.057 4.281 4.340 -0.004 0.000 0.202 52 Q C 2.379 178.389 176.000 0.017 0.000 0.980 52 Q CA 1.955 57.769 55.803 0.018 0.000 0.840 52 Q CB -0.341 28.407 28.738 0.017 0.000 0.898 52 Q HN 0.520 nan 8.270 nan 0.000 0.424 53 K N -1.013 119.396 120.400 0.015 0.000 2.152 53 K HA -0.105 4.212 4.320 -0.004 0.000 0.206 53 K C 1.718 178.326 176.600 0.014 0.000 1.048 53 K CA 1.254 57.549 56.287 0.013 0.000 0.933 53 K CB 0.019 32.525 32.500 0.011 0.000 0.721 53 K HN 0.144 nan 8.250 nan 0.000 0.447 54 V N 1.398 121.323 119.914 0.017 0.000 2.427 54 V HA -0.222 3.896 4.120 -0.004 0.000 0.248 54 V C 2.159 178.266 176.094 0.021 0.000 1.051 54 V CA 1.406 63.718 62.300 0.020 0.000 1.048 54 V CB -0.297 31.542 31.823 0.026 0.000 0.666 54 V HN 0.326 nan 8.190 nan 0.000 0.456 55 L N -0.308 120.928 121.223 0.021 0.000 2.056 55 L HA -0.147 4.191 4.340 -0.004 0.000 0.207 55 L C 2.580 179.461 176.870 0.018 0.000 1.078 55 L CA 1.582 56.434 54.840 0.021 0.000 0.749 55 L CB -0.629 41.443 42.059 0.021 0.000 0.901 55 L HN 0.393 nan 8.230 nan 0.000 0.433 56 E N 0.237 120.446 120.200 0.015 0.000 2.106 56 E HA -0.210 4.138 4.350 -0.004 0.000 0.192 56 E C 1.683 178.290 176.600 0.012 0.000 0.984 56 E CA 0.978 57.386 56.400 0.013 0.000 0.806 56 E CB -0.059 29.648 29.700 0.012 0.000 0.750 56 E HN 0.539 nan 8.360 nan 0.000 0.458 57 E N -0.470 119.737 120.200 0.013 0.000 2.511 57 E HA 0.006 4.354 4.350 -0.004 0.000 0.196 57 E C 0.955 177.562 176.600 0.012 0.000 1.066 57 E CA 0.333 56.739 56.400 0.011 0.000 0.871 57 E CB 0.441 30.148 29.700 0.010 0.000 0.863 57 E HN 0.416 nan 8.360 nan 0.000 0.520 58 G N 0.830 109.639 108.800 0.015 0.000 2.201 58 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.212 58 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.212 58 G C 0.540 175.452 174.900 0.019 0.000 0.994 58 G CA -0.370 44.739 45.100 0.016 0.000 0.644 58 G HN 0.470 nan 8.290 nan 0.000 0.508 59 G N 0.367 109.180 108.800 0.022 0.000 2.634 59 G HA2 0.527 4.485 3.960 -0.004 0.000 0.255 59 G HA3 0.527 4.485 3.960 -0.004 0.000 0.255 59 G C 0.372 175.291 174.900 0.031 0.000 1.205 59 G CA 0.485 45.601 45.100 0.028 0.000 0.884 59 G HN 0.969 nan 8.290 nan 0.000 0.549 60 N N -1.040 117.683 118.700 0.038 0.000 2.538 60 N HA 0.462 5.200 4.740 -0.004 0.000 0.292 60 N C 1.387 176.924 175.510 0.045 0.000 1.262 60 N CA 0.029 53.103 53.050 0.040 0.000 0.976 60 N CB 0.571 39.084 38.487 0.044 0.000 1.161 60 N HN 0.458 nan 8.380 nan 0.000 0.598 61 A N -0.308 122.539 122.820 0.045 0.000 1.940 61 A HA -0.109 4.209 4.320 -0.004 0.000 0.219 61 A C 1.998 179.617 177.584 0.059 0.000 1.176 61 A CA 1.443 53.509 52.037 0.048 0.000 0.631 61 A CB -1.040 17.988 19.000 0.046 0.000 0.814 61 A HN 0.593 nan 8.150 nan 0.000 0.446 62 I N 0.613 121.228 120.570 0.074 0.000 2.202 62 I HA -0.196 3.972 4.170 -0.004 0.000 0.242 62 I C 1.895 178.062 176.117 0.083 0.000 1.091 62 I CA 1.544 62.903 61.300 0.099 0.000 1.368 62 I CB -0.546 37.546 38.000 0.153 0.000 1.058 62 I HN 0.260 nan 8.210 nan 0.000 0.410 63 D N 0.930 121.375 120.400 0.074 0.000 2.116 63 D HA -0.230 4.408 4.640 -0.004 0.000 0.193 63 D C 2.283 178.618 176.300 0.058 0.000 0.998 63 D CA 1.880 55.919 54.000 0.064 0.000 0.836 63 D CB -0.342 40.489 40.800 0.052 0.000 0.951 63 D HN 0.392 nan 8.370 nan 0.000 0.449 64 A N 1.244 124.094 122.820 0.050 0.000 1.902 64 A HA -0.043 4.275 4.320 -0.004 0.000 0.217 64 A C 2.373 179.982 177.584 0.042 0.000 1.181 64 A CA 2.287 54.350 52.037 0.043 0.000 0.623 64 A CB -0.688 18.334 19.000 0.037 0.000 0.818 64 A HN 0.254 nan 8.150 nan 0.000 0.443 65 A N -0.605 122.241 122.820 0.043 0.000 1.902 65 A HA -0.007 4.311 4.320 -0.004 0.000 0.217 65 A C 2.216 179.804 177.584 0.007 0.000 1.181 65 A CA 1.826 53.882 52.037 0.031 0.000 0.623 65 A CB -0.864 18.163 19.000 0.044 0.000 0.818 65 A HN 0.396 nan 8.150 nan 0.000 0.443 66 V N -0.286 119.644 119.914 0.027 0.000 2.427 66 V HA -0.197 3.921 4.120 -0.004 0.000 0.248 66 V C 3.023 179.185 176.094 0.112 0.000 1.051 66 V CA 1.762 64.082 62.300 0.033 0.000 1.048 66 V CB -1.136 30.747 31.823 0.101 0.000 0.666 66 V HN 0.609 nan 8.190 nan 0.000 0.456 67 A N -0.063 122.821 122.820 0.107 0.000 1.902 67 A HA -0.156 4.162 4.320 -0.004 0.000 0.217 67 A C 2.180 179.813 177.584 0.083 0.000 1.181 67 A CA 1.794 53.901 52.037 0.116 0.000 0.623 67 A CB -0.496 18.543 19.000 0.065 0.000 0.818 67 A HN 0.504 nan 8.150 nan 0.000 0.443 68 I N -0.435 120.156 120.570 0.036 0.000 2.252 68 I HA -0.166 4.002 4.170 -0.004 0.000 0.245 68 I C 2.705 178.807 176.117 -0.025 0.000 1.102 68 I CA 0.972 62.278 61.300 0.010 0.000 1.385 68 I CB -0.641 37.365 38.000 0.011 0.000 1.064 68 I HN 0.400 nan 8.210 nan 0.000 0.414 69 G N 0.848 109.596 108.800 -0.087 0.000 2.469 69 G HA2 -0.263 3.694 3.960 -0.004 0.000 0.219 69 G HA3 -0.263 3.694 3.960 -0.004 0.000 0.219 69 G C 1.456 176.180 174.900 -0.293 0.000 1.150 69 G CA 0.793 45.755 45.100 -0.231 0.000 0.763 69 G HN 0.244 nan 8.290 nan 0.000 0.561 70 F N 1.337 121.245 119.950 -0.071 0.000 2.335 70 F HA 0.288 4.813 4.527 -0.004 0.000 0.296 70 F C 2.922 178.669 175.800 -0.088 0.000 1.091 70 F CA 0.436 58.386 58.000 -0.083 0.000 1.399 70 F CB -0.368 38.583 39.000 -0.081 0.000 1.067 70 F HN 0.230 nan 8.300 nan 0.000 0.520 71 A N 0.446 123.312 122.820 0.076 0.000 1.877 71 A HA -0.155 4.163 4.320 -0.004 0.000 0.216 71 A C 2.213 179.742 177.584 -0.092 0.000 1.186 71 A CA 1.491 53.509 52.037 -0.031 0.000 0.620 71 A CB -1.167 17.803 19.000 -0.050 0.000 0.822 71 A HN 0.364 nan 8.150 nan 0.000 0.443 72 L N -0.728 120.460 121.223 -0.058 0.000 2.191 72 L HA -0.190 4.147 4.340 -0.004 0.000 0.212 72 L C 2.862 179.721 176.870 -0.018 0.000 1.103 72 L CA 0.825 55.648 54.840 -0.028 0.000 0.769 72 L CB -0.449 41.628 42.059 0.030 0.000 0.908 72 L HN 0.457 nan 8.230 nan 0.000 0.438 73 A N -0.933 121.869 122.820 -0.031 0.000 2.172 73 A HA -0.013 4.305 4.320 -0.004 0.000 0.216 73 A C 2.097 179.687 177.584 0.011 0.000 1.154 73 A CA 1.108 53.136 52.037 -0.014 0.000 0.701 73 A CB -0.208 18.784 19.000 -0.014 0.000 0.789 73 A HN 0.245 nan 8.150 nan 0.000 0.465 74 V N -0.959 118.935 119.914 -0.033 0.000 2.743 74 V HA -0.060 4.057 4.120 -0.004 0.000 0.237 74 V C 2.302 178.329 176.094 -0.110 0.000 1.113 74 V CA 1.300 63.569 62.300 -0.050 0.000 1.141 74 V CB 0.118 31.875 31.823 -0.111 0.000 0.873 74 V HN 0.463 nan 8.190 nan 0.000 0.486 75 V N -1.822 117.842 119.914 -0.416 0.000 3.541 75 V HA 0.156 4.274 4.120 -0.004 0.000 0.267 75 V C 1.014 177.027 176.094 -0.136 0.000 1.213 75 V CA 1.303 63.095 62.300 -0.846 0.000 1.149 75 V CB -0.625 30.374 31.823 -1.372 0.000 0.822 75 V HN 0.670 nan 8.190 nan 0.000 0.462 76 H N 1.166 120.206 119.070 -0.050 0.000 2.712 76 H HA 0.422 4.976 4.556 -0.004 0.000 0.226 76 H C -2.030 173.362 175.328 0.106 0.000 1.422 76 H CA -2.068 54.037 56.048 0.095 0.000 1.270 76 H CB 1.049 30.859 29.762 0.080 0.000 1.891 76 H HN 0.203 nan 8.280 nan 0.000 0.518 77 P HA -0.151 nan 4.420 nan 0.000 0.222 77 P C 1.186 178.477 177.300 -0.015 0.000 1.142 77 P CA 1.348 64.536 63.100 0.147 0.000 0.788 77 P CB 0.233 32.181 31.700 0.414 0.000 0.767 78 A N -0.397 122.365 122.820 -0.096 0.000 2.014 78 A HA 0.187 4.505 4.320 -0.004 0.000 0.218 78 A C 2.154 179.578 177.584 -0.267 0.000 1.163 78 A CA 1.904 53.852 52.037 -0.149 0.000 0.652 78 A CB -0.687 18.277 19.000 -0.061 0.000 0.808 78 A HN 0.327 nan 8.150 nan 0.000 0.449 79 A N -1.593 120.932 122.820 -0.492 0.000 1.773 79 A HA 0.528 4.846 4.320 -0.004 0.000 0.210 79 A C 1.466 178.898 177.584 -0.254 0.000 1.775 79 A CA 0.741 52.556 52.037 -0.369 0.000 1.157 79 A CB -0.882 17.881 19.000 -0.395 0.000 1.119 79 A HN 0.963 nan 8.150 nan 0.000 0.501 80 G N 0.910 109.542 108.800 -0.280 0.000 2.484 80 G HA2 0.393 4.351 3.960 -0.004 0.000 0.235 80 G HA3 0.393 4.351 3.960 -0.004 0.000 0.235 80 G C -0.289 174.559 174.900 -0.086 0.000 1.282 80 G CA 0.731 45.774 45.100 -0.095 0.000 0.857 80 G HN 1.195 nan 8.290 nan 0.000 0.571 81 N N -1.344 117.305 118.700 -0.086 0.000 3.355 81 N HA 0.339 5.076 4.740 -0.004 0.000 0.238 81 N C -0.038 175.394 175.510 -0.129 0.000 1.466 81 N CA -0.372 52.629 53.050 -0.082 0.000 0.882 81 N CB 0.799 39.235 38.487 -0.086 0.000 1.406 81 N HN 0.598 nan 8.380 nan 0.000 0.500 82 I N -5.252 115.246 120.570 -0.120 0.000 4.557 82 I HA 0.544 4.712 4.170 -0.004 0.000 0.333 82 I C 0.810 176.792 176.117 -0.225 0.000 1.332 82 I CA -0.317 60.847 61.300 -0.227 0.000 1.240 82 I CB 0.980 38.883 38.000 -0.163 0.000 1.312 82 I HN 0.605 nan 8.210 nan 0.000 0.457 83 G N 1.292 110.043 108.800 -0.081 0.000 3.337 83 G HA2 0.587 4.544 3.960 -0.004 0.000 0.246 83 G HA3 0.587 4.544 3.960 -0.004 0.000 0.246 83 G C 0.420 175.286 174.900 -0.056 0.000 1.131 83 G CA 0.464 45.556 45.100 -0.013 0.000 0.773 83 G HN 0.503 nan 8.290 nan 0.000 0.544 84 G N -0.899 107.841 108.800 -0.101 0.000 3.286 84 G HA2 0.708 4.666 3.960 -0.004 0.000 0.166 84 G HA3 0.708 4.666 3.960 -0.004 0.000 0.166 84 G C -0.141 174.683 174.900 -0.126 0.000 1.155 84 G CA -0.110 44.926 45.100 -0.107 0.000 0.871 84 G HN 0.761 nan 8.290 nan 0.000 0.637 85 G N -2.936 105.770 108.800 -0.156 0.000 2.550 85 G HA2 0.720 4.678 3.960 -0.004 0.000 0.293 85 G HA3 0.720 4.678 3.960 -0.004 0.000 0.293 85 G C -0.561 174.035 174.900 -0.507 0.000 1.402 85 G CA 0.414 45.385 45.100 -0.216 0.000 0.784 85 G HN 1.818 nan 8.290 nan 0.000 0.482 86 G N -1.900 106.149 108.800 -1.251 0.000 2.348 86 G HA2 0.635 4.593 3.960 -0.004 0.000 0.296 86 G HA3 0.635 4.593 3.960 -0.004 0.000 0.296 86 G C -2.063 171.418 174.900 -2.364 0.000 1.258 86 G CA -0.594 43.570 45.100 -1.561 0.000 0.868 86 G HN 0.813 nan 8.290 nan 0.000 0.488 87 F N -0.028 119.359 119.950 -0.939 0.000 2.603 87 F HA 0.857 5.382 4.527 -0.003 0.000 0.317 87 F C 0.366 176.159 175.800 -0.011 0.000 1.066 87 F CA -0.555 57.173 58.000 -0.452 0.000 0.941 87 F CB 2.686 41.552 39.000 -0.224 0.000 1.291 87 F HN 0.826 nan 8.300 nan 0.000 0.472 88 A N 1.333 124.368 122.820 0.358 0.000 2.402 88 A HA 0.756 5.074 4.320 -0.004 0.000 0.291 88 A C -1.858 175.853 177.584 0.212 0.000 1.051 88 A CA -0.663 51.550 52.037 0.292 0.000 0.716 88 A CB 1.232 20.424 19.000 0.320 0.000 1.223 88 A HN 0.520 nan 8.150 nan 0.000 0.425 89 V N 4.020 124.029 119.914 0.158 0.000 2.398 89 V HA 0.505 4.623 4.120 -0.004 0.000 0.286 89 V C -0.331 175.838 176.094 0.124 0.000 1.026 89 V CA -0.126 62.249 62.300 0.126 0.000 0.868 89 V CB 1.157 33.027 31.823 0.078 0.000 0.982 89 V HN 0.738 nan 8.190 nan 0.000 0.443 90 I N 4.072 124.716 120.570 0.124 0.000 2.545 90 I HA 0.427 4.595 4.170 -0.004 0.000 0.292 90 I C -0.892 175.254 176.117 0.049 0.000 1.040 90 I CA -0.751 60.594 61.300 0.076 0.000 1.068 90 I CB 2.118 40.138 38.000 0.034 0.000 1.251 90 I HN 0.666 nan 8.210 nan 0.000 0.424 91 H N 6.197 125.245 119.070 -0.038 0.000 2.551 91 H HA 0.587 5.140 4.556 -0.005 0.000 0.321 91 H C -1.307 173.970 175.328 -0.084 0.000 1.028 91 H CA -0.332 55.688 56.048 -0.047 0.000 1.215 91 H CB 0.954 30.706 29.762 -0.016 0.000 1.414 91 H HN 0.422 nan 8.280 nan 0.000 0.480 92 L N 4.313 125.222 121.223 -0.523 0.000 2.399 92 L HA 0.355 4.693 4.340 -0.004 0.000 0.266 92 L C 1.569 178.207 176.870 -0.386 0.000 1.114 92 L CA -0.265 54.336 54.840 -0.399 0.000 0.804 92 L CB 1.145 42.975 42.059 -0.381 0.000 1.146 92 L HN 0.839 nan 8.230 nan 0.000 0.451 93 A N 1.935 124.649 122.820 -0.178 0.000 2.032 93 A HA -0.228 4.090 4.320 -0.004 0.000 0.221 93 A C 1.575 179.100 177.584 -0.098 0.000 1.165 93 A CA 2.176 54.161 52.037 -0.088 0.000 0.645 93 A CB -0.914 18.064 19.000 -0.036 0.000 0.807 93 A HN 0.963 nan 8.150 nan 0.000 0.453 94 N N -1.610 117.010 118.700 -0.133 0.000 2.383 94 N HA 0.303 5.041 4.740 -0.004 0.000 0.192 94 N C 0.957 176.397 175.510 -0.116 0.000 1.141 94 N CA 1.137 54.130 53.050 -0.096 0.000 0.851 94 N CB -0.191 38.253 38.487 -0.072 0.000 0.976 94 N HN 0.760 nan 8.380 nan 0.000 0.465 95 G N -0.761 107.904 108.800 -0.225 0.000 2.175 95 G HA2 -0.321 3.636 3.960 -0.004 0.000 0.244 95 G HA3 -0.321 3.636 3.960 -0.004 0.000 0.244 95 G C -0.300 174.488 174.900 -0.187 0.000 0.982 95 G CA 0.145 45.141 45.100 -0.172 0.000 0.641 95 G HN 0.585 nan 8.290 nan 0.000 0.527 96 E N 0.697 120.752 120.200 -0.242 0.000 2.331 96 E HA 0.413 4.760 4.350 -0.004 0.000 0.272 96 E C -0.442 176.060 176.600 -0.162 0.000 1.036 96 E CA -0.678 55.632 56.400 -0.149 0.000 0.864 96 E CB 0.284 29.910 29.700 -0.124 0.000 1.035 96 E HN 0.253 nan 8.360 nan 0.000 0.408 97 N N 3.387 122.068 118.700 -0.032 0.000 2.479 97 N HA 0.231 4.969 4.740 -0.004 0.000 0.261 97 N C -0.884 174.653 175.510 0.046 0.000 0.979 97 N CA -0.343 52.727 53.050 0.032 0.000 0.930 97 N CB 1.706 40.254 38.487 0.102 0.000 1.172 97 N HN 0.300 nan 8.380 nan 0.000 0.499 98 V N -0.862 119.088 119.914 0.060 0.000 2.960 98 V HA 1.015 5.132 4.120 -0.004 0.000 0.315 98 V C -0.351 175.885 176.094 0.237 0.000 1.087 98 V CA -1.039 61.361 62.300 0.165 0.000 0.982 98 V CB 1.685 33.633 31.823 0.208 0.000 1.039 98 V HN 0.592 nan 8.190 nan 0.000 0.437 99 A N 3.523 126.517 122.820 0.289 0.000 2.355 99 A HA 0.864 5.182 4.320 -0.004 0.000 0.317 99 A C -1.144 176.587 177.584 0.246 0.000 1.094 99 A CA -0.627 51.547 52.037 0.229 0.000 0.764 99 A CB 1.519 20.591 19.000 0.120 0.000 1.230 99 A HN 1.535 nan 8.150 nan 0.000 0.448 100 L N 2.122 123.419 121.223 0.124 0.000 2.298 100 L HA 0.584 4.922 4.340 -0.004 0.000 0.284 100 L C -0.885 176.044 176.870 0.098 0.000 1.013 100 L CA -0.250 54.483 54.840 -0.178 0.000 0.824 100 L CB 1.489 43.288 42.059 -0.435 0.000 1.221 100 L HN 0.659 nan 8.230 nan 0.000 0.418 101 D N 4.656 125.087 120.400 0.053 0.000 2.443 101 D HA 0.226 4.864 4.640 -0.004 0.000 0.221 101 D C -0.507 175.861 176.300 0.112 0.000 1.097 101 D CA -0.344 53.762 54.000 0.176 0.000 0.865 101 D CB 0.243 41.164 40.800 0.201 0.000 1.034 101 D HN 0.360 nan 8.370 nan 0.000 0.511 102 F N 2.026 121.901 119.950 -0.125 0.000 2.928 102 F HA 0.489 5.014 4.527 -0.004 0.000 0.337 102 F C 0.273 175.996 175.800 -0.128 0.000 1.259 102 F CA -1.360 56.604 58.000 -0.060 0.000 1.267 102 F CB -0.384 38.546 39.000 -0.117 0.000 0.986 102 F HN 0.024 nan 8.300 nan 0.000 0.507 103 R N 1.686 122.015 120.500 -0.285 0.000 2.641 103 R HA 0.278 4.616 4.340 -0.004 0.000 0.269 103 R C -0.153 176.154 176.300 0.012 0.000 1.074 103 R CA -0.081 55.809 56.100 -0.350 0.000 1.133 103 R CB 0.420 30.526 30.300 -0.324 0.000 1.029 103 R HN 0.405 nan 8.270 nan 0.000 0.488 104 E N 1.852 122.033 120.200 -0.031 0.000 2.408 104 E HA 0.130 4.478 4.350 -0.004 0.000 0.259 104 E C -0.528 176.161 176.600 0.148 0.000 1.110 104 E CA 0.389 56.840 56.400 0.085 0.000 0.929 104 E CB 0.548 30.253 29.700 0.008 0.000 0.971 104 E HN 0.376 nan 8.360 nan 0.000 0.438 105 K N 0.728 121.261 120.400 0.221 0.000 2.203 105 K HA 0.616 4.934 4.320 -0.004 0.000 0.251 105 K C -0.788 175.870 176.600 0.096 0.000 0.944 105 K CA -1.008 55.365 56.287 0.143 0.000 0.829 105 K CB 1.942 34.544 32.500 0.170 0.000 1.125 105 K HN 0.554 nan 8.250 nan 0.000 0.430 106 A N 3.492 126.330 122.820 0.030 0.000 2.462 106 A HA 0.274 4.592 4.320 -0.004 0.000 0.243 106 A C -2.194 175.418 177.584 0.047 0.000 1.076 106 A CA -0.935 51.118 52.037 0.026 0.000 0.773 106 A CB -0.476 18.506 19.000 -0.029 0.000 1.010 106 A HN 0.413 nan 8.150 nan 0.000 0.493 107 P HA 0.060 nan 4.420 nan 0.000 0.270 107 P C 0.857 178.184 177.300 0.046 0.000 1.227 107 P CA -0.271 62.867 63.100 0.063 0.000 0.788 107 P CB 0.372 32.105 31.700 0.056 0.000 0.926 108 L N 0.345 121.600 121.223 0.054 0.000 2.191 108 L HA -0.167 4.171 4.340 -0.004 0.000 0.212 108 L C 1.908 178.795 176.870 0.028 0.000 1.103 108 L CA 1.514 56.382 54.840 0.046 0.000 0.769 108 L CB -0.379 41.709 42.059 0.049 0.000 0.908 108 L HN 0.358 nan 8.230 nan 0.000 0.438 109 K N 0.579 120.990 120.400 0.018 0.000 2.374 109 K HA 0.211 4.529 4.320 -0.004 0.000 0.196 109 K C 0.464 177.048 176.600 -0.026 0.000 1.023 109 K CA 0.013 56.300 56.287 0.000 0.000 1.103 109 K CB 0.101 32.602 32.500 0.002 0.000 0.848 109 K HN 0.108 nan 8.250 nan 0.000 0.528 110 A N 0.602 123.404 122.820 -0.028 0.000 2.462 110 A HA 0.396 4.714 4.320 -0.004 0.000 0.243 110 A C 0.125 177.664 177.584 -0.074 0.000 1.076 110 A CA 0.247 52.242 52.037 -0.070 0.000 0.773 110 A CB -0.051 18.919 19.000 -0.051 0.000 1.010 110 A HN 0.480 nan 8.150 nan 0.000 0.493 111 T N -0.900 113.582 114.554 -0.119 0.000 2.906 111 T HA 0.429 4.777 4.350 -0.004 0.000 0.295 111 T C 0.826 175.467 174.700 -0.098 0.000 1.075 111 T CA -0.451 61.595 62.100 -0.090 0.000 1.005 111 T CB 1.573 70.392 68.868 -0.082 0.000 1.136 111 T HN 0.684 nan 8.240 nan 0.000 0.498 112 K N 0.993 121.362 120.400 -0.053 0.000 2.059 112 K HA -0.150 4.168 4.320 -0.004 0.000 0.212 112 K C 0.513 177.096 176.600 -0.028 0.000 1.050 112 K CA 1.744 58.013 56.287 -0.030 0.000 0.927 112 K CB -0.161 32.333 32.500 -0.010 0.000 0.714 112 K HN 0.605 nan 8.250 nan 0.000 0.447 113 N N 1.007 119.680 118.700 -0.044 0.000 2.635 113 N HA 0.071 4.809 4.740 -0.004 0.000 0.307 113 N C 0.602 176.059 175.510 -0.090 0.000 1.433 113 N CA 0.009 53.040 53.050 -0.031 0.000 0.973 113 N CB 0.801 39.282 38.487 -0.010 0.000 1.304 113 N HN 0.433 nan 8.380 nan 0.000 0.507 114 M N -2.446 117.020 119.600 -0.223 0.000 2.562 114 M HA 0.207 4.684 4.480 -0.004 0.000 0.257 114 M C -0.147 175.882 176.300 -0.452 0.000 1.099 114 M CA 1.313 56.377 55.300 -0.393 0.000 1.099 114 M CB -0.267 31.971 32.600 -0.604 0.000 1.427 114 M HN -0.136 nan 8.290 nan 0.000 0.489 115 F N 1.604 121.560 119.950 0.009 0.000 2.668 115 F HA 0.530 5.055 4.527 -0.004 0.000 0.301 115 F C -0.130 175.675 175.800 0.009 0.000 1.106 115 F CA -0.642 57.365 58.000 0.011 0.000 1.289 115 F CB 0.067 39.072 39.000 0.008 0.000 1.006 115 F HN -0.001 nan 8.300 nan 0.000 0.535 116 L N 0.159 121.455 121.223 0.121 0.000 2.342 116 L HA 0.430 4.768 4.340 -0.004 0.000 0.271 116 L C -0.134 176.766 176.870 0.051 0.000 1.008 116 L CA -1.307 53.582 54.840 0.082 0.000 0.818 116 L CB 1.502 43.595 42.059 0.058 0.000 1.296 116 L HN -0.001 nan 8.230 nan 0.000 0.427 117 D N 0.596 121.023 120.400 0.045 0.000 2.398 117 D HA 0.037 4.675 4.640 -0.004 0.000 0.264 117 D C -0.004 176.308 176.300 0.021 0.000 1.263 117 D CA -0.380 53.639 54.000 0.032 0.000 1.037 117 D CB 0.504 41.322 40.800 0.029 0.000 1.101 117 D HN 0.308 nan 8.370 nan 0.000 0.551 118 K N -0.645 119.765 120.400 0.016 0.000 3.025 118 K HA 0.044 4.362 4.320 -0.004 0.000 0.260 118 K C 0.055 176.662 176.600 0.011 0.000 1.023 118 K CA 0.274 56.567 56.287 0.011 0.000 1.194 118 K CB -0.146 32.359 32.500 0.009 0.000 1.094 118 K HN 0.353 nan 8.250 nan 0.000 0.460 119 Q N -1.129 118.679 119.800 0.013 0.000 1.882 119 Q HA 0.074 4.412 4.340 -0.004 0.000 0.188 119 Q C 0.368 176.377 176.000 0.014 0.000 0.795 119 Q CA 0.076 55.886 55.803 0.012 0.000 0.932 119 Q CB 1.551 30.296 28.738 0.012 0.000 1.239 119 Q HN 0.522 nan 8.270 nan 0.000 0.406 120 G N 1.670 110.480 108.800 0.017 0.000 2.175 120 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.265 120 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.265 120 G C -0.066 174.849 174.900 0.025 0.000 0.979 120 G CA 0.318 45.429 45.100 0.020 0.000 0.663 120 G HN 0.277 nan 8.290 nan 0.000 0.533 121 N N 0.000 118.716 118.700 0.026 0.000 2.456 121 N HA 0.411 5.149 4.740 -0.004 0.000 0.288 121 N C 0.532 176.066 175.510 0.039 0.000 1.059 121 N CA -0.394 52.673 53.050 0.027 0.000 0.946 121 N CB 1.911 40.411 38.487 0.021 0.000 1.150 121 N HN 0.025 nan 8.380 nan 0.000 0.479 122 V N 2.250 122.188 119.914 0.040 0.000 2.509 122 V HA -0.051 4.067 4.120 -0.004 0.000 0.297 122 V C 0.543 176.667 176.094 0.050 0.000 1.014 122 V CA -0.059 62.272 62.300 0.052 0.000 1.127 122 V CB 0.333 32.175 31.823 0.031 0.000 0.925 122 V HN 0.284 nan 8.190 nan 0.000 0.480 123 V N 8.957 128.917 119.914 0.077 0.000 2.387 123 V HA 0.155 4.273 4.120 -0.004 0.000 0.260 123 V C -1.867 174.258 176.094 0.052 0.000 1.054 123 V CA -1.555 60.787 62.300 0.071 0.000 0.967 123 V CB 0.582 32.468 31.823 0.104 0.000 1.036 123 V HN 0.812 nan 8.190 nan 0.000 0.481 124 P HA -0.064 nan 4.420 nan 0.000 0.257 124 P C 0.586 177.892 177.300 0.010 0.000 1.153 124 P CA 0.507 63.613 63.100 0.011 0.000 0.762 124 P CB 0.027 31.733 31.700 0.010 0.000 0.743 125 K N 0.351 120.741 120.400 -0.017 0.000 3.274 125 K HA -0.243 4.075 4.320 -0.004 0.000 0.305 125 K C 0.875 177.466 176.600 -0.015 0.000 1.225 125 K CA 0.358 56.630 56.287 -0.024 0.000 0.904 125 K CB -1.597 30.904 32.500 0.002 0.000 1.227 125 K HN 0.285 nan 8.250 nan 0.000 0.453 126 L N 0.792 122.013 121.223 -0.003 0.000 2.291 126 L HA -0.036 4.301 4.340 -0.004 0.000 0.214 126 L C 1.880 178.672 176.870 -0.129 0.000 1.120 126 L CA 2.257 57.138 54.840 0.069 0.000 0.799 126 L CB 0.034 42.233 42.059 0.233 0.000 0.925 126 L HN 0.332 nan 8.230 nan 0.000 0.446 127 S N -3.328 112.099 115.700 -0.455 0.000 2.554 127 S HA 0.189 4.657 4.470 -0.004 0.000 0.226 127 S C 1.242 175.612 174.600 -0.383 0.000 0.980 127 S CA -0.140 57.551 58.200 -0.848 0.000 0.939 127 S CB 0.015 62.507 63.200 -1.180 0.000 0.832 127 S HN 0.555 nan 8.310 nan 0.000 0.486 128 E N 0.733 120.808 120.200 -0.208 0.000 2.357 128 E HA 0.161 4.509 4.350 -0.004 0.000 0.202 128 E C -0.714 175.840 176.600 -0.077 0.000 0.855 128 E CA 0.150 56.471 56.400 -0.131 0.000 1.048 128 E CB 0.302 29.941 29.700 -0.101 0.000 1.037 128 E HN 0.461 nan 8.360 nan 0.000 0.499 129 D N 0.051 120.443 120.400 -0.014 0.000 2.350 129 D HA 0.508 5.146 4.640 -0.004 0.000 0.245 129 D C 0.281 176.653 176.300 0.119 0.000 1.036 129 D CA 0.074 54.115 54.000 0.070 0.000 0.848 129 D CB 1.914 42.817 40.800 0.171 0.000 1.307 129 D HN 0.252 nan 8.370 nan 0.000 0.469 130 G N 0.113 108.884 108.800 -0.049 0.000 2.541 130 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.686 130 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.686 130 G C -0.199 174.647 174.900 -0.091 0.000 1.286 130 G CA -0.801 44.241 45.100 -0.098 0.000 0.894 130 G HN 0.335 nan 8.290 nan 0.000 0.575 131 Y N -0.288 119.936 120.300 -0.127 0.000 2.352 131 Y HA 0.103 4.651 4.550 -0.004 0.000 0.292 131 Y C 2.868 178.782 175.900 0.024 0.000 1.136 131 Y CA 1.570 59.637 58.100 -0.054 0.000 1.227 131 Y CB -0.195 38.252 38.460 -0.020 0.000 0.991 131 Y HN 0.449 nan 8.280 nan 0.000 0.545 132 L N -0.255 121.109 121.223 0.235 0.000 2.395 132 L HA 0.121 4.459 4.340 -0.004 0.000 0.218 132 L C 2.057 179.110 176.870 0.305 0.000 1.130 132 L CA 1.209 56.192 54.840 0.239 0.000 0.826 132 L CB -0.593 41.619 42.059 0.256 0.000 0.941 132 L HN 0.078 nan 8.230 nan 0.000 0.451 133 A N -0.685 122.249 122.820 0.190 0.000 2.238 133 A HA 0.540 4.858 4.320 -0.004 0.000 0.208 133 A C 1.148 178.766 177.584 0.056 0.000 1.177 133 A CA 0.440 52.528 52.037 0.085 0.000 0.804 133 A CB -0.855 18.106 19.000 -0.065 0.000 0.823 133 A HN 0.378 nan 8.150 nan 0.000 0.482 134 A N -0.201 122.661 122.820 0.071 0.000 2.301 134 A HA 0.636 4.954 4.320 -0.004 0.000 0.312 134 A C 0.595 178.220 177.584 0.068 0.000 1.182 134 A CA 0.107 52.164 52.037 0.033 0.000 0.826 134 A CB 0.471 19.464 19.000 -0.010 0.000 1.134 134 A HN 0.657 nan 8.150 nan 0.000 0.501 135 G N -0.108 108.721 108.800 0.049 0.000 2.488 135 G HA2 0.498 4.456 3.960 -0.004 0.000 0.318 135 G HA3 0.498 4.456 3.960 -0.004 0.000 0.318 135 G C -0.387 174.559 174.900 0.077 0.000 1.188 135 G CA -0.579 44.563 45.100 0.069 0.000 0.944 135 G HN 0.813 nan 8.290 nan 0.000 0.495 136 V N 2.252 122.241 119.914 0.126 0.000 2.493 136 V HA 0.083 4.201 4.120 -0.004 0.000 0.292 136 V C -1.747 174.383 176.094 0.061 0.000 1.016 136 V CA -0.673 61.726 62.300 0.165 0.000 1.097 136 V CB 0.793 32.798 31.823 0.303 0.000 0.947 136 V HN 0.478 nan 8.190 nan 0.000 0.479 137 P HA 0.161 nan 4.420 nan 0.000 0.268 137 P C 0.761 177.826 177.300 -0.392 0.000 1.204 137 P CA 0.422 63.466 63.100 -0.094 0.000 0.768 137 P CB 0.835 32.559 31.700 0.039 0.000 0.842 138 G N 1.263 109.777 108.800 -0.475 0.000 2.945 138 G HA2 -0.042 3.916 3.960 -0.004 0.000 0.225 138 G HA3 -0.042 3.916 3.960 -0.004 0.000 0.225 138 G C 1.177 175.994 174.900 -0.138 0.000 1.046 138 G CA 0.151 44.846 45.100 -0.675 0.000 0.842 138 G HN 0.334 nan 8.290 nan 0.000 0.543 139 T N 1.578 116.079 114.554 -0.089 0.000 2.624 139 T HA -0.206 4.142 4.350 -0.004 0.000 0.268 139 T C 2.562 177.032 174.700 -0.384 0.000 1.041 139 T CA 1.877 63.894 62.100 -0.138 0.000 1.159 139 T CB -0.330 68.425 68.868 -0.189 0.000 0.863 139 T HN 0.037 nan 8.240 nan 0.000 0.434 140 V N 1.627 121.299 119.914 -0.403 0.000 2.332 140 V HA -0.219 3.899 4.120 -0.004 0.000 0.248 140 V C 2.846 178.912 176.094 -0.046 0.000 1.055 140 V CA 1.830 63.967 62.300 -0.271 0.000 1.038 140 V CB -1.239 30.282 31.823 -0.504 0.000 0.651 140 V HN 0.578 nan 8.190 nan 0.000 0.450 141 A N 0.359 123.224 122.820 0.075 0.000 1.933 141 A HA -0.060 4.258 4.320 -0.004 0.000 0.218 141 A C 2.409 179.944 177.584 -0.080 0.000 1.175 141 A CA 1.861 53.943 52.037 0.075 0.000 0.628 141 A CB -1.127 17.922 19.000 0.082 0.000 0.814 141 A HN 0.533 nan 8.150 nan 0.000 0.444 142 G N -0.740 107.889 108.800 -0.285 0.000 2.421 142 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.216 142 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.216 142 G C 1.528 176.083 174.900 -0.576 0.000 1.171 142 G CA 1.246 45.947 45.100 -0.666 0.000 0.775 142 G HN 0.325 nan 8.290 nan 0.000 0.543 143 M N 0.644 119.927 119.600 -0.529 0.000 2.080 143 M HA -0.051 4.427 4.480 -0.004 0.000 0.260 143 M C 2.296 178.559 176.300 -0.061 0.000 1.068 143 M CA 1.511 56.622 55.300 -0.315 0.000 1.109 143 M CB -1.230 31.135 32.600 -0.391 0.000 1.342 143 M HN 0.495 nan 8.290 nan 0.000 0.405 144 E N 0.091 120.297 120.200 0.009 0.000 2.106 144 E HA -0.118 4.229 4.350 -0.004 0.000 0.192 144 E C 1.967 178.611 176.600 0.074 0.000 0.984 144 E CA 1.171 57.615 56.400 0.074 0.000 0.806 144 E CB 0.093 29.852 29.700 0.098 0.000 0.750 144 E HN 0.413 nan 8.360 nan 0.000 0.458 145 A N 1.876 124.728 122.820 0.052 0.000 1.858 145 A HA -0.213 4.105 4.320 -0.004 0.000 0.216 145 A C 2.327 180.114 177.584 0.338 0.000 1.190 145 A CA 2.129 54.265 52.037 0.165 0.000 0.617 145 A CB -0.767 18.264 19.000 0.052 0.000 0.827 145 A HN 0.558 nan 8.150 nan 0.000 0.443 146 M N -1.678 118.080 119.600 0.263 0.000 2.319 146 M HA 0.081 4.559 4.480 -0.004 0.000 0.265 146 M C 1.915 178.374 176.300 0.265 0.000 1.068 146 M CA 1.585 57.152 55.300 0.445 0.000 1.118 146 M CB -0.419 32.384 32.600 0.337 0.000 1.395 146 M HN 0.232 nan 8.290 nan 0.000 0.435 147 L N 1.248 122.561 121.223 0.150 0.000 2.023 147 L HA -0.031 4.307 4.340 -0.004 0.000 0.205 147 L C 2.324 179.234 176.870 0.067 0.000 1.073 147 L CA 1.913 56.818 54.840 0.108 0.000 0.745 147 L CB -0.622 41.491 42.059 0.091 0.000 0.900 147 L HN 0.248 nan 8.230 nan 0.000 0.435 148 K N -0.588 119.842 120.400 0.051 0.000 2.152 148 K HA -0.229 4.089 4.320 -0.004 0.000 0.206 148 K C 2.147 178.695 176.600 -0.087 0.000 1.048 148 K CA 1.652 57.940 56.287 0.001 0.000 0.933 148 K CB -0.088 32.423 32.500 0.018 0.000 0.721 148 K HN 0.282 nan 8.250 nan 0.000 0.447 149 K N -0.634 119.664 120.400 -0.171 0.000 2.211 149 K HA -0.038 4.280 4.320 -0.004 0.000 0.201 149 K C 0.622 176.800 176.600 -0.703 0.000 1.052 149 K CA 0.855 56.812 56.287 -0.550 0.000 0.973 149 K CB 0.396 32.343 32.500 -0.922 0.000 0.766 149 K HN 0.074 nan 8.250 nan 0.000 0.466 150 Y N -1.214 119.084 120.300 -0.004 0.000 2.610 150 Y HA 0.335 4.883 4.550 -0.004 0.000 0.254 150 Y C 0.784 176.695 175.900 0.017 0.000 1.110 150 Y CA -0.525 57.571 58.100 -0.007 0.000 1.238 150 Y CB 0.583 39.046 38.460 0.006 0.000 1.322 150 Y HN -0.034 nan 8.280 nan 0.000 0.547 151 G N 0.191 109.072 108.800 0.136 0.000 2.621 151 G HA2 0.391 4.348 3.960 -0.004 0.000 0.271 151 G HA3 0.391 4.348 3.960 -0.004 0.000 0.271 151 G C 0.879 175.817 174.900 0.063 0.000 1.236 151 G CA 0.441 45.601 45.100 0.099 0.000 0.958 151 G HN 0.207 nan 8.290 nan 0.000 0.512 152 T N -3.485 111.099 114.554 0.050 0.000 2.992 152 T HA 0.297 4.645 4.350 -0.004 0.000 0.255 152 T C 0.700 175.416 174.700 0.026 0.000 0.938 152 T CA 0.020 62.141 62.100 0.034 0.000 0.895 152 T CB 0.246 69.133 68.868 0.033 0.000 1.221 152 T HN 0.375 nan 8.240 nan 0.000 0.512 153 K N 1.320 121.738 120.400 0.030 0.000 2.106 153 K HA 0.559 4.876 4.320 -0.004 0.000 0.246 153 K C -0.585 176.027 176.600 0.020 0.000 0.987 153 K CA -0.818 55.482 56.287 0.022 0.000 0.904 153 K CB 1.389 33.902 32.500 0.022 0.000 1.071 153 K HN 0.079 nan 8.250 nan 0.000 0.453 154 K N 1.691 122.097 120.400 0.010 0.000 2.205 154 K HA 0.046 4.364 4.320 -0.004 0.000 0.279 154 K C 1.046 177.644 176.600 -0.003 0.000 1.027 154 K CA -0.292 55.998 56.287 0.004 0.000 0.932 154 K CB 0.949 33.447 32.500 -0.004 0.000 1.032 154 K HN 0.379 nan 8.250 nan 0.000 0.466 155 L N 2.994 124.215 121.223 -0.003 0.000 2.034 155 L HA -0.310 4.028 4.340 -0.004 0.000 0.217 155 L C 2.281 179.106 176.870 -0.074 0.000 1.077 155 L CA 2.089 56.914 54.840 -0.025 0.000 0.769 155 L CB -0.834 41.208 42.059 -0.028 0.000 0.890 155 L HN 0.812 nan 8.230 nan 0.000 0.435 156 S N -1.562 114.099 115.700 -0.066 0.000 2.392 156 S HA -0.306 4.162 4.470 -0.004 0.000 0.232 156 S C 1.909 176.468 174.600 -0.069 0.000 1.041 156 S CA 1.896 60.050 58.200 -0.076 0.000 1.026 156 S CB -0.205 62.964 63.200 -0.051 0.000 0.845 156 S HN 0.697 nan 8.310 nan 0.000 0.465 157 Q N 0.357 120.130 119.800 -0.045 0.000 2.204 157 Q HA 0.314 4.652 4.340 -0.004 0.000 0.198 157 Q C 2.055 178.037 176.000 -0.030 0.000 0.946 157 Q CA 0.760 56.543 55.803 -0.033 0.000 0.859 157 Q CB -0.273 28.455 28.738 -0.016 0.000 0.946 157 Q HN 0.496 nan 8.270 nan 0.000 0.474 158 L N -0.271 120.939 121.223 -0.022 0.000 2.465 158 L HA 0.029 4.367 4.340 -0.004 0.000 0.224 158 L C 1.823 178.684 176.870 -0.015 0.000 1.145 158 L CA 0.656 55.498 54.840 0.004 0.000 0.834 158 L CB -0.035 42.051 42.059 0.045 0.000 0.944 158 L HN 0.224 nan 8.230 nan 0.000 0.451 159 I N -1.132 119.376 120.570 -0.105 0.000 3.941 159 I HA -0.090 4.078 4.170 -0.004 0.000 0.321 159 I C 1.594 177.627 176.117 -0.141 0.000 1.284 159 I CA 0.281 61.457 61.300 -0.206 0.000 1.226 159 I CB 0.116 37.829 38.000 -0.478 0.000 1.045 159 I HN 0.140 nan 8.210 nan 0.000 0.420 160 D N 1.846 122.189 120.400 -0.095 0.000 2.133 160 D HA -0.158 4.480 4.640 -0.004 0.000 0.195 160 D C -0.595 175.671 176.300 -0.056 0.000 0.997 160 D CA 1.568 55.525 54.000 -0.072 0.000 0.840 160 D CB -1.473 39.296 40.800 -0.051 0.000 0.947 160 D HN 0.304 nan 8.370 nan 0.000 0.452 161 P HA -0.106 nan 4.420 nan 0.000 0.215 161 P C 1.281 178.554 177.300 -0.045 0.000 1.157 161 P CA 1.952 65.032 63.100 -0.034 0.000 0.868 161 P CB -0.063 31.624 31.700 -0.021 0.000 0.788 162 A N -0.724 122.070 122.820 -0.043 0.000 1.902 162 A HA -0.180 4.138 4.320 -0.004 0.000 0.217 162 A C 2.229 179.776 177.584 -0.063 0.000 1.181 162 A CA 1.435 53.444 52.037 -0.047 0.000 0.623 162 A CB -1.634 17.370 19.000 0.006 0.000 0.818 162 A HN 0.101 nan 8.150 nan 0.000 0.443 163 I N -0.589 119.936 120.570 -0.075 0.000 2.208 163 I HA -0.284 3.884 4.170 -0.004 0.000 0.245 163 I C 2.574 178.654 176.117 -0.062 0.000 1.097 163 I CA 1.928 63.181 61.300 -0.079 0.000 1.363 163 I CB -0.296 37.651 38.000 -0.088 0.000 1.051 163 I HN 0.399 nan 8.210 nan 0.000 0.413 164 K N 1.360 121.729 120.400 -0.051 0.000 2.057 164 K HA -0.167 4.151 4.320 -0.004 0.000 0.207 164 K C 2.184 178.767 176.600 -0.028 0.000 1.049 164 K CA 1.334 57.600 56.287 -0.036 0.000 0.931 164 K CB -0.059 32.424 32.500 -0.027 0.000 0.714 164 K HN 0.245 nan 8.250 nan 0.000 0.440 165 L N 0.244 121.447 121.223 -0.032 0.000 2.131 165 L HA -0.145 4.193 4.340 -0.004 0.000 0.210 165 L C 2.507 179.380 176.870 0.006 0.000 1.092 165 L CA 1.139 55.974 54.840 -0.009 0.000 0.759 165 L CB -0.365 41.645 42.059 -0.082 0.000 0.903 165 L HN 0.292 nan 8.230 nan 0.000 0.435 166 A N -0.506 122.284 122.820 -0.051 0.000 1.930 166 A HA -0.186 4.131 4.320 -0.004 0.000 0.215 166 A C 2.176 179.692 177.584 -0.113 0.000 1.176 166 A CA 1.478 53.456 52.037 -0.098 0.000 0.632 166 A CB -0.254 18.680 19.000 -0.111 0.000 0.819 166 A HN 0.340 nan 8.150 nan 0.000 0.445 167 E N 0.664 120.817 120.200 -0.077 0.000 2.046 167 E HA -0.091 4.257 4.350 -0.004 0.000 0.190 167 E C 1.467 178.034 176.600 -0.055 0.000 0.982 167 E CA 1.531 57.890 56.400 -0.068 0.000 0.800 167 E CB -0.095 29.575 29.700 -0.051 0.000 0.756 167 E HN 0.563 nan 8.360 nan 0.000 0.449 168 N N -0.113 118.567 118.700 -0.033 0.000 2.373 168 N HA 0.141 4.879 4.740 -0.004 0.000 0.181 168 N C 0.403 175.909 175.510 -0.007 0.000 1.082 168 N CA 0.876 53.916 53.050 -0.015 0.000 0.885 168 N CB 0.788 39.275 38.487 -0.000 0.000 0.977 168 N HN 0.240 nan 8.380 nan 0.000 0.462 169 G N 1.030 109.827 108.800 -0.005 0.000 2.814 169 G HA2 -0.193 3.765 3.960 -0.004 0.000 0.677 169 G HA3 -0.193 3.765 3.960 -0.004 0.000 0.677 169 G C -1.075 173.910 174.900 0.141 0.000 1.429 169 G CA -0.163 44.940 45.100 0.006 0.000 0.868 169 G HN 0.371 nan 8.290 nan 0.000 0.553 170 Y N -2.900 117.404 120.300 0.007 0.000 2.625 170 Y HA 0.846 5.394 4.550 -0.003 0.000 0.338 170 Y C 0.171 176.126 175.900 0.091 0.000 1.123 170 Y CA -1.248 56.881 58.100 0.048 0.000 1.046 170 Y CB 0.806 39.292 38.460 0.043 0.000 1.299 170 Y HN 1.861 nan 8.280 nan 0.000 0.464 171 A N 2.820 125.725 122.820 0.142 0.000 2.454 171 A HA 0.447 4.765 4.320 -0.004 0.000 0.260 171 A C -0.249 177.376 177.584 0.069 0.000 1.106 171 A CA -0.435 51.643 52.037 0.067 0.000 0.780 171 A CB -0.372 18.694 19.000 0.111 0.000 1.044 171 A HN 0.581 nan 8.150 nan 0.000 0.498 172 I N 3.417 123.966 120.570 -0.035 0.000 2.517 172 I HA 0.026 4.193 4.170 -0.004 0.000 0.285 172 I C 1.340 177.501 176.117 0.072 0.000 1.106 172 I CA 0.672 61.964 61.300 -0.014 0.000 1.402 172 I CB 0.063 38.024 38.000 -0.065 0.000 1.399 172 I HN 0.833 nan 8.210 nan 0.000 0.535 173 S N 5.684 121.455 115.700 0.118 0.000 2.634 173 S HA 0.106 4.574 4.470 -0.004 0.000 0.261 173 S C 0.986 175.619 174.600 0.054 0.000 1.271 173 S CA -0.347 57.899 58.200 0.077 0.000 0.985 173 S CB 1.347 64.576 63.200 0.048 0.000 0.968 173 S HN 0.686 nan 8.310 nan 0.000 0.568 174 Q N 0.329 120.150 119.800 0.034 0.000 2.030 174 Q HA -0.225 4.113 4.340 -0.004 0.000 0.204 174 Q C 2.257 178.278 176.000 0.035 0.000 0.986 174 Q CA 1.709 57.531 55.803 0.031 0.000 0.843 174 Q CB -0.226 28.523 28.738 0.018 0.000 0.904 174 Q HN 0.744 nan 8.270 nan 0.000 0.420 175 R N 0.502 121.018 120.500 0.027 0.000 2.120 175 R HA -0.119 4.219 4.340 -0.004 0.000 0.234 175 R C 2.029 178.365 176.300 0.060 0.000 1.123 175 R CA 1.948 58.068 56.100 0.034 0.000 0.975 175 R CB -0.268 30.041 30.300 0.015 0.000 0.866 175 R HN 0.442 nan 8.270 nan 0.000 0.446 176 Q N -0.781 119.065 119.800 0.077 0.000 2.119 176 Q HA -0.013 4.325 4.340 -0.004 0.000 0.201 176 Q C 2.059 178.108 176.000 0.082 0.000 0.972 176 Q CA 1.442 57.306 55.803 0.101 0.000 0.847 176 Q CB -0.168 28.645 28.738 0.126 0.000 0.903 176 Q HN 0.451 nan 8.270 nan 0.000 0.433 177 A N 1.413 124.277 122.820 0.073 0.000 1.940 177 A HA -0.248 4.070 4.320 -0.004 0.000 0.219 177 A C 1.795 179.430 177.584 0.085 0.000 1.176 177 A CA 1.536 53.623 52.037 0.082 0.000 0.631 177 A CB -0.335 18.710 19.000 0.075 0.000 0.814 177 A HN 0.350 nan 8.150 nan 0.000 0.446 178 E N -0.624 119.618 120.200 0.069 0.000 2.001 178 E HA -0.148 4.200 4.350 -0.004 0.000 0.193 178 E C 2.371 179.009 176.600 0.063 0.000 0.994 178 E CA 1.735 58.171 56.400 0.060 0.000 0.815 178 E CB -0.572 29.154 29.700 0.045 0.000 0.770 178 E HN 0.793 nan 8.360 nan 0.000 0.453 179 T N 0.696 115.288 114.554 0.063 0.000 2.699 179 T HA -0.198 4.150 4.350 -0.004 0.000 0.268 179 T C 2.068 176.809 174.700 0.068 0.000 1.036 179 T CA 1.128 63.261 62.100 0.054 0.000 1.147 179 T CB -0.572 68.337 68.868 0.068 0.000 0.862 179 T HN 0.037 nan 8.240 nan 0.000 0.446 180 L N 0.544 121.836 121.223 0.115 0.000 2.083 180 L HA -0.023 4.315 4.340 -0.004 0.000 0.209 180 L C 3.076 180.075 176.870 0.215 0.000 1.083 180 L CA 1.663 56.623 54.840 0.199 0.000 0.752 180 L CB -0.475 41.684 42.059 0.167 0.000 0.899 180 L HN 0.320 nan 8.230 nan 0.000 0.433 181 K N 0.385 120.877 120.400 0.153 0.000 2.103 181 K HA -0.159 4.159 4.320 -0.004 0.000 0.204 181 K C 1.776 178.432 176.600 0.094 0.000 1.052 181 K CA 1.165 57.541 56.287 0.148 0.000 0.945 181 K CB 0.110 32.676 32.500 0.110 0.000 0.722 181 K HN 0.320 nan 8.250 nan 0.000 0.443 182 E N -0.596 119.631 120.200 0.046 0.000 2.418 182 E HA -0.104 4.244 4.350 -0.004 0.000 0.197 182 E C 1.088 177.652 176.600 -0.060 0.000 1.026 182 E CA 0.621 57.020 56.400 -0.001 0.000 0.862 182 E CB 0.241 29.936 29.700 -0.009 0.000 0.799 182 E HN 0.345 nan 8.360 nan 0.000 0.518 183 A N 0.773 123.531 122.820 -0.104 0.000 2.390 183 A HA 0.102 4.420 4.320 -0.004 0.000 0.232 183 A C 1.784 179.147 177.584 -0.369 0.000 1.233 183 A CA -0.279 51.542 52.037 -0.360 0.000 0.907 183 A CB 0.018 18.634 19.000 -0.640 0.000 0.967 183 A HN 0.028 nan 8.150 nan 0.000 0.512 184 R N 0.974 121.504 120.500 0.050 0.000 2.112 184 R HA -0.236 4.102 4.340 -0.004 0.000 0.242 184 R C 1.608 178.058 176.300 0.249 0.000 1.137 184 R CA 2.271 58.593 56.100 0.370 0.000 0.944 184 R CB -0.317 30.200 30.300 0.361 0.000 0.857 184 R HN 0.655 nan 8.270 nan 0.000 0.435 185 E N -0.287 119.960 120.200 0.078 0.000 2.097 185 E HA -0.243 4.105 4.350 -0.004 0.000 0.196 185 E C 2.277 178.879 176.600 0.003 0.000 1.000 185 E CA 1.730 58.149 56.400 0.032 0.000 0.804 185 E CB -0.075 29.619 29.700 -0.010 0.000 0.740 185 E HN 0.450 nan 8.360 nan 0.000 0.454 186 R N -0.172 120.279 120.500 -0.081 0.000 2.062 186 R HA -0.078 4.260 4.340 -0.004 0.000 0.229 186 R C 2.284 178.618 176.300 0.058 0.000 1.128 186 R CA 1.138 57.190 56.100 -0.081 0.000 0.960 186 R CB -0.373 29.798 30.300 -0.214 0.000 0.855 186 R HN 0.116 nan 8.270 nan 0.000 0.432 187 F N 1.568 121.595 119.950 0.129 0.000 2.091 187 F HA -0.175 4.350 4.527 -0.004 0.000 0.299 187 F C 2.251 178.195 175.800 0.239 0.000 1.103 187 F CA 1.071 59.176 58.000 0.176 0.000 1.228 187 F CB -0.904 38.109 39.000 0.021 0.000 0.984 187 F HN -0.063 nan 8.300 nan 0.000 0.477 188 L N -0.157 121.322 121.223 0.426 0.000 2.129 188 L HA -0.280 4.058 4.340 -0.004 0.000 0.212 188 L C 2.144 178.997 176.870 -0.028 0.000 1.087 188 L CA 1.490 56.437 54.840 0.178 0.000 0.757 188 L CB -0.799 41.303 42.059 0.071 0.000 0.896 188 L HN 0.173 nan 8.230 nan 0.000 0.434 189 K N -0.892 119.401 120.400 -0.179 0.000 2.362 189 K HA -0.060 4.258 4.320 -0.004 0.000 0.200 189 K C -0.566 175.583 176.600 -0.752 0.000 1.046 189 K CA 0.694 56.656 56.287 -0.542 0.000 0.952 189 K CB 0.017 32.013 32.500 -0.840 0.000 0.753 189 K HN 0.191 nan 8.250 nan 0.000 0.466 190 Y N -0.334 120.063 120.300 0.160 0.000 2.361 190 Y HA 0.078 4.626 4.550 -0.003 0.000 0.337 190 Y C 1.291 177.292 175.900 0.169 0.000 0.965 190 Y CA -1.170 57.044 58.100 0.190 0.000 1.091 190 Y CB 1.748 40.359 38.460 0.252 0.000 1.182 190 Y HN -0.089 nan 8.280 nan 0.000 0.450 191 S N 0.419 116.267 115.700 0.247 0.000 2.359 191 S HA -0.259 4.208 4.470 -0.004 0.000 0.224 191 S C 2.076 176.773 174.600 0.161 0.000 1.035 191 S CA 1.700 59.996 58.200 0.160 0.000 1.018 191 S CB -0.853 62.418 63.200 0.118 0.000 0.876 191 S HN 0.775 nan 8.310 nan 0.000 0.448 192 S N 2.526 118.352 115.700 0.210 0.000 2.368 192 S HA -0.182 4.286 4.470 -0.004 0.000 0.226 192 S C 2.067 176.754 174.600 0.145 0.000 1.044 192 S CA 1.695 59.979 58.200 0.140 0.000 1.062 192 S CB -1.380 61.996 63.200 0.293 0.000 0.931 192 S HN 0.544 nan 8.310 nan 0.000 0.440 193 S N 2.108 118.008 115.700 0.334 0.000 2.383 193 S HA -0.005 4.463 4.470 -0.004 0.000 0.227 193 S C 1.879 176.644 174.600 0.274 0.000 1.026 193 S CA 1.247 59.694 58.200 0.412 0.000 0.981 193 S CB -0.340 63.131 63.200 0.452 0.000 0.818 193 S HN 0.596 nan 8.310 nan 0.000 0.472 194 K N 1.261 121.842 120.400 0.301 0.000 2.152 194 K HA -0.116 4.202 4.320 -0.004 0.000 0.206 194 K C 2.168 179.018 176.600 0.417 0.000 1.048 194 K CA 1.147 57.710 56.287 0.461 0.000 0.933 194 K CB -0.089 32.529 32.500 0.197 0.000 0.721 194 K HN 0.265 nan 8.250 nan 0.000 0.447 195 K N -0.055 120.427 120.400 0.137 0.000 2.167 195 K HA -0.103 4.215 4.320 -0.004 0.000 0.203 195 K C 1.392 177.951 176.600 -0.068 0.000 1.052 195 K CA 1.094 57.364 56.287 -0.028 0.000 0.956 195 K CB 0.127 32.451 32.500 -0.295 0.000 0.735 195 K HN 0.075 nan 8.250 nan 0.000 0.451 196 Y N -1.080 119.247 120.300 0.044 0.000 2.436 196 Y HA 0.112 4.660 4.550 -0.003 0.000 0.288 196 Y C 0.890 176.552 175.900 -0.396 0.000 1.112 196 Y CA 0.309 58.288 58.100 -0.201 0.000 1.220 196 Y CB 0.247 38.481 38.460 -0.377 0.000 1.073 196 Y HN -0.048 nan 8.280 nan 0.000 0.552 197 F N -1.527 118.404 119.950 -0.031 0.000 2.647 197 F HA 0.327 4.852 4.527 -0.004 0.000 0.300 197 F C -0.723 174.830 175.800 -0.411 0.000 1.106 197 F CA -0.443 57.319 58.000 -0.396 0.000 1.313 197 F CB 0.046 38.320 39.000 -1.211 0.000 1.007 197 F HN -0.272 nan 8.300 nan 0.000 0.536 198 F N -0.121 119.987 119.950 0.263 0.000 2.599 198 F HA 0.463 4.988 4.527 -0.003 0.000 0.311 198 F C 0.197 175.945 175.800 -0.086 0.000 1.076 198 F CA -1.869 56.179 58.000 0.079 0.000 0.937 198 F CB 1.494 40.581 39.000 0.145 0.000 1.282 198 F HN -0.344 nan 8.300 nan 0.000 0.460 199 K N 0.435 120.741 120.400 -0.157 0.000 2.179 199 K HA 0.274 4.592 4.320 -0.004 0.000 0.238 199 K C -0.164 176.382 176.600 -0.091 0.000 1.033 199 K CA -1.063 55.083 56.287 -0.234 0.000 0.926 199 K CB 0.701 32.963 32.500 -0.397 0.000 1.151 199 K HN 0.526 nan 8.250 nan 0.000 0.492 200 K N 0.427 120.771 120.400 -0.095 0.000 2.569 200 K HA -0.173 4.145 4.320 -0.004 0.000 0.280 200 K C 0.440 176.935 176.600 -0.174 0.000 0.984 200 K CA 1.357 57.573 56.287 -0.119 0.000 1.064 200 K CB -0.238 32.208 32.500 -0.090 0.000 0.866 200 K HN 0.789 nan 8.250 nan 0.000 0.492 201 G N 4.186 112.812 108.800 -0.290 0.000 2.160 201 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.251 201 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.251 201 G C -0.154 174.554 174.900 -0.320 0.000 1.008 201 G CA 0.375 45.280 45.100 -0.325 0.000 0.724 201 G HN 1.039 nan 8.290 nan 0.000 0.514 202 H N -2.273 116.714 119.070 -0.139 0.000 2.713 202 H HA -0.160 4.394 4.556 -0.004 0.000 0.311 202 H C 0.886 175.893 175.328 -0.535 0.000 1.175 202 H CA 1.419 57.246 56.048 -0.368 0.000 1.143 202 H CB -1.853 27.623 29.762 -0.476 0.000 1.434 202 H HN 0.675 nan 8.280 nan 0.000 0.418 203 L N 1.059 122.191 121.223 -0.152 0.000 2.312 203 L HA 0.233 4.571 4.340 -0.004 0.000 0.281 203 L C 1.034 177.944 176.870 0.067 0.000 1.070 203 L CA -0.524 54.255 54.840 -0.102 0.000 0.805 203 L CB 0.944 42.943 42.059 -0.100 0.000 1.174 203 L HN 0.005 nan 8.230 nan 0.000 0.434 204 D N 1.040 121.530 120.400 0.150 0.000 2.400 204 D HA 0.031 4.669 4.640 -0.004 0.000 0.238 204 D C -0.451 175.903 176.300 0.089 0.000 1.157 204 D CA 0.432 54.609 54.000 0.295 0.000 0.889 204 D CB 0.611 41.565 40.800 0.257 0.000 1.199 204 D HN 0.174 nan 8.370 nan 0.000 0.436 205 Y N 1.050 121.418 120.300 0.113 0.000 2.309 205 Y HA 0.080 4.628 4.550 -0.003 0.000 0.327 205 Y C 1.167 177.081 175.900 0.024 0.000 1.172 205 Y CA 0.090 58.202 58.100 0.021 0.000 1.280 205 Y CB 0.747 39.141 38.460 -0.109 0.000 1.234 205 Y HN 0.064 nan 8.280 nan 0.000 0.512 206 Q N 1.358 121.263 119.800 0.175 0.000 2.241 206 Q HA 0.187 4.525 4.340 -0.004 0.000 0.262 206 Q C -0.651 175.411 176.000 0.103 0.000 1.014 206 Q CA -1.014 54.856 55.803 0.112 0.000 0.885 206 Q CB 1.438 30.219 28.738 0.072 0.000 1.311 206 Q HN 0.682 nan 8.270 nan 0.000 0.461 207 E N -0.385 119.859 120.200 0.075 0.000 2.465 207 E HA 0.135 4.482 4.350 -0.004 0.000 0.260 207 E C 0.449 177.086 176.600 0.061 0.000 0.980 207 E CA 1.121 57.558 56.400 0.062 0.000 0.927 207 E CB 0.015 29.744 29.700 0.049 0.000 0.934 207 E HN 0.780 nan 8.360 nan 0.000 0.459 208 G N 4.133 112.968 108.800 0.058 0.000 2.268 208 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.240 208 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.240 208 G C -0.069 174.869 174.900 0.063 0.000 1.010 208 G CA 0.139 45.273 45.100 0.056 0.000 0.618 208 G HN 0.656 nan 8.290 nan 0.000 0.516 209 D N 0.317 120.770 120.400 0.089 0.000 2.423 209 D HA 0.370 5.008 4.640 -0.004 0.000 0.238 209 D C 0.505 176.855 176.300 0.084 0.000 1.142 209 D CA -0.102 53.979 54.000 0.135 0.000 0.884 209 D CB 1.111 42.087 40.800 0.293 0.000 1.199 209 D HN 0.276 nan 8.370 nan 0.000 0.438 210 L N 3.337 124.619 121.223 0.098 0.000 2.260 210 L HA 0.259 4.597 4.340 -0.004 0.000 0.289 210 L C -1.077 175.821 176.870 0.047 0.000 1.057 210 L CA -0.402 54.457 54.840 0.032 0.000 0.811 210 L CB 0.157 42.241 42.059 0.041 0.000 1.184 210 L HN 0.143 nan 8.230 nan 0.000 0.429 211 F N 6.513 126.225 119.950 -0.397 0.000 2.371 211 F HA 0.540 5.064 4.527 -0.004 0.000 0.363 211 F C -0.670 174.914 175.800 -0.361 0.000 1.122 211 F CA -0.786 56.874 58.000 -0.567 0.000 1.129 211 F CB 0.831 39.260 39.000 -0.952 0.000 1.173 211 F HN 0.169 nan 8.300 nan 0.000 0.489 212 V N 6.347 125.997 119.914 -0.441 0.000 2.513 212 V HA 0.398 4.516 4.120 -0.004 0.000 0.299 212 V C -0.659 175.077 176.094 -0.598 0.000 1.035 212 V CA -0.703 61.349 62.300 -0.414 0.000 0.889 212 V CB 1.782 33.509 31.823 -0.160 0.000 0.988 212 V HN 0.614 nan 8.190 nan 0.000 0.440 213 Q N 3.659 123.144 119.800 -0.525 0.000 2.798 213 Q HA 0.347 4.685 4.340 -0.004 0.000 0.250 213 Q C 0.259 176.103 176.000 -0.260 0.000 1.006 213 Q CA -0.696 54.824 55.803 -0.472 0.000 0.759 213 Q CB 1.520 29.901 28.738 -0.595 0.000 1.201 213 Q HN 0.492 nan 8.270 nan 0.000 0.486 214 K N 0.929 121.233 120.400 -0.159 0.000 2.002 214 K HA -0.142 4.176 4.320 -0.004 0.000 0.209 214 K C 0.940 177.489 176.600 -0.086 0.000 1.048 214 K CA 1.419 57.651 56.287 -0.092 0.000 0.930 214 K CB 0.138 32.615 32.500 -0.038 0.000 0.714 214 K HN 0.470 nan 8.250 nan 0.000 0.438 215 D N 0.957 121.314 120.400 -0.072 0.000 2.144 215 D HA -0.144 4.494 4.640 -0.004 0.000 0.199 215 D C 1.909 178.119 176.300 -0.149 0.000 0.984 215 D CA 0.563 54.519 54.000 -0.074 0.000 0.834 215 D CB -0.211 40.586 40.800 -0.004 0.000 0.955 215 D HN -0.003 nan 8.370 nan 0.000 0.465 216 L N 0.803 121.882 121.223 -0.239 0.000 2.083 216 L HA -0.084 4.254 4.340 -0.004 0.000 0.209 216 L C 2.085 178.884 176.870 -0.120 0.000 1.083 216 L CA 1.635 56.359 54.840 -0.194 0.000 0.752 216 L CB -0.731 41.192 42.059 -0.227 0.000 0.899 216 L HN -0.027 nan 8.230 nan 0.000 0.433 217 A N -0.460 122.288 122.820 -0.121 0.000 1.883 217 A HA -0.254 4.064 4.320 -0.004 0.000 0.217 217 A C 2.302 179.842 177.584 -0.073 0.000 1.186 217 A CA 2.067 54.049 52.037 -0.092 0.000 0.624 217 A CB -0.515 18.432 19.000 -0.088 0.000 0.822 217 A HN 0.524 nan 8.150 nan 0.000 0.444 218 K N -0.871 119.491 120.400 -0.063 0.000 2.032 218 K HA -0.127 4.191 4.320 -0.004 0.000 0.209 218 K C 2.131 178.706 176.600 -0.042 0.000 1.048 218 K CA 1.873 58.132 56.287 -0.045 0.000 0.927 218 K CB -0.608 31.873 32.500 -0.033 0.000 0.712 218 K HN 0.483 nan 8.250 nan 0.000 0.441 219 T N 2.174 116.704 114.554 -0.040 0.000 2.684 219 T HA -0.120 4.228 4.350 -0.004 0.000 0.267 219 T C 1.903 176.596 174.700 -0.012 0.000 1.036 219 T CA 1.141 63.234 62.100 -0.012 0.000 1.148 219 T CB -0.240 68.634 68.868 0.010 0.000 0.863 219 T HN 0.114 nan 8.240 nan 0.000 0.436 220 L N 1.092 122.288 121.223 -0.045 0.000 2.046 220 L HA -0.112 4.226 4.340 -0.004 0.000 0.208 220 L C 2.649 179.446 176.870 -0.121 0.000 1.077 220 L CA 1.010 55.790 54.840 -0.100 0.000 0.747 220 L CB -0.606 41.384 42.059 -0.115 0.000 0.896 220 L HN 0.256 nan 8.230 nan 0.000 0.432 221 N N -0.447 118.201 118.700 -0.087 0.000 2.223 221 N HA -0.174 4.564 4.740 -0.004 0.000 0.185 221 N C 1.892 177.365 175.510 -0.061 0.000 1.016 221 N CA 0.957 53.961 53.050 -0.077 0.000 0.863 221 N CB -0.053 38.400 38.487 -0.058 0.000 0.983 221 N HN 0.396 nan 8.380 nan 0.000 0.429 222 Q N 0.762 120.537 119.800 -0.042 0.000 2.084 222 Q HA -0.009 4.329 4.340 -0.004 0.000 0.202 222 Q C 2.264 178.254 176.000 -0.017 0.000 0.978 222 Q CA 0.768 56.559 55.803 -0.020 0.000 0.844 222 Q CB -0.179 28.557 28.738 -0.004 0.000 0.898 222 Q HN 0.488 nan 8.270 nan 0.000 0.426 223 I N 0.632 121.182 120.570 -0.034 0.000 2.353 223 I HA -0.238 3.929 4.170 -0.004 0.000 0.248 223 I C 2.547 178.602 176.117 -0.102 0.000 1.119 223 I CA 0.927 62.198 61.300 -0.048 0.000 1.417 223 I CB -0.296 37.643 38.000 -0.101 0.000 1.078 223 I HN 0.156 nan 8.210 nan 0.000 0.421 224 K N 0.779 121.092 120.400 -0.144 0.000 2.103 224 K HA -0.174 4.143 4.320 -0.004 0.000 0.207 224 K C 1.937 178.491 176.600 -0.076 0.000 1.048 224 K CA 1.959 58.163 56.287 -0.138 0.000 0.930 224 K CB -0.004 32.414 32.500 -0.136 0.000 0.716 224 K HN 0.256 nan 8.250 nan 0.000 0.444 225 T N 0.981 115.504 114.554 -0.053 0.000 2.781 225 T HA 0.046 4.393 4.350 -0.004 0.000 0.252 225 T C 1.587 176.280 174.700 -0.012 0.000 1.039 225 T CA 0.891 62.974 62.100 -0.029 0.000 1.147 225 T CB 0.053 68.906 68.868 -0.023 0.000 0.865 225 T HN 0.139 nan 8.240 nan 0.000 0.423 226 L N 0.601 121.823 121.223 -0.001 0.000 2.607 226 L HA 0.355 4.693 4.340 -0.004 0.000 0.228 226 L C 1.523 178.416 176.870 0.038 0.000 1.123 226 L CA -0.183 54.669 54.840 0.021 0.000 0.890 226 L CB -0.724 41.353 42.059 0.030 0.000 1.103 226 L HN 0.499 nan 8.230 nan 0.000 0.468 227 G N 0.554 109.370 108.800 0.026 0.000 2.562 227 G HA2 -0.346 3.612 3.960 -0.004 0.000 0.250 227 G HA3 -0.346 3.612 3.960 -0.004 0.000 0.250 227 G C 0.834 175.798 174.900 0.106 0.000 1.269 227 G CA 0.095 45.224 45.100 0.049 0.000 0.919 227 G HN 0.201 nan 8.290 nan 0.000 0.574 228 A N -0.499 122.414 122.820 0.155 0.000 1.948 228 A HA -0.075 4.243 4.320 -0.004 0.000 0.220 228 A C 2.253 180.050 177.584 0.354 0.000 1.177 228 A CA 2.597 54.800 52.037 0.277 0.000 0.636 228 A CB -0.535 18.632 19.000 0.279 0.000 0.815 228 A HN 0.789 nan 8.150 nan 0.000 0.449 229 K N -0.835 119.707 120.400 0.237 0.000 2.211 229 K HA -0.117 4.201 4.320 -0.004 0.000 0.204 229 K C 1.866 178.566 176.600 0.166 0.000 1.047 229 K CA 0.871 57.284 56.287 0.210 0.000 0.935 229 K CB -0.412 32.165 32.500 0.127 0.000 0.728 229 K HN 0.504 nan 8.250 nan 0.000 0.452 230 G N 0.024 108.906 108.800 0.138 0.000 2.559 230 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.216 230 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.216 230 G C 1.102 176.059 174.900 0.094 0.000 1.126 230 G CA 0.234 45.386 45.100 0.087 0.000 0.778 230 G HN 0.262 nan 8.290 nan 0.000 0.543 231 F N -0.885 119.039 119.950 -0.044 0.000 2.490 231 F HA 0.324 4.849 4.527 -0.003 0.000 0.280 231 F C 1.816 177.457 175.800 -0.265 0.000 1.030 231 F CA -0.000 57.874 58.000 -0.209 0.000 1.367 231 F CB 0.369 39.142 39.000 -0.379 0.000 1.131 231 F HN 0.075 nan 8.300 nan 0.000 0.632 232 Y N 0.870 121.288 120.300 0.196 0.000 2.529 232 Y HA 0.247 4.795 4.550 -0.003 0.000 0.290 232 Y C 0.587 176.506 175.900 0.031 0.000 1.177 232 Y CA 0.200 58.364 58.100 0.108 0.000 1.305 232 Y CB -0.276 38.315 38.460 0.217 0.000 1.047 232 Y HN 0.119 nan 8.280 nan 0.000 0.522 233 Q N -1.904 117.965 119.800 0.114 0.000 2.857 233 Q HA 0.528 4.866 4.340 -0.004 0.000 0.319 233 Q C 0.430 176.438 176.000 0.013 0.000 0.963 233 Q CA -0.563 55.282 55.803 0.070 0.000 0.770 233 Q CB 2.063 30.858 28.738 0.094 0.000 1.492 233 Q HN 0.226 nan 8.270 nan 0.000 0.493 234 G N 0.810 109.619 108.800 0.015 0.000 2.591 234 G HA2 -0.415 3.543 3.960 -0.004 0.000 0.278 234 G HA3 -0.415 3.543 3.960 -0.004 0.000 0.278 234 G C 0.565 175.452 174.900 -0.022 0.000 1.293 234 G CA 0.951 46.051 45.100 -0.000 0.000 0.930 234 G HN 0.677 nan 8.290 nan 0.000 0.562 235 Q N -0.728 119.058 119.800 -0.023 0.000 2.096 235 Q HA -0.123 4.215 4.340 -0.004 0.000 0.208 235 Q C 2.804 178.768 176.000 -0.060 0.000 0.993 235 Q CA 3.629 59.413 55.803 -0.031 0.000 0.862 235 Q CB -0.634 28.091 28.738 -0.022 0.000 0.915 235 Q HN 0.939 nan 8.270 nan 0.000 0.416 236 V N 0.773 120.632 119.914 -0.092 0.000 2.332 236 V HA -0.312 3.806 4.120 -0.004 0.000 0.248 236 V C 2.338 178.295 176.094 -0.228 0.000 1.055 236 V CA 1.944 64.139 62.300 -0.176 0.000 1.038 236 V CB -1.441 30.234 31.823 -0.247 0.000 0.651 236 V HN 0.568 nan 8.190 nan 0.000 0.450 237 A N 0.046 122.754 122.820 -0.187 0.000 1.933 237 A HA -0.249 4.069 4.320 -0.004 0.000 0.218 237 A C 2.201 179.734 177.584 -0.084 0.000 1.175 237 A CA 2.008 53.955 52.037 -0.151 0.000 0.628 237 A CB -0.463 18.500 19.000 -0.062 0.000 0.814 237 A HN 0.616 nan 8.150 nan 0.000 0.444 238 E N 0.515 120.681 120.200 -0.057 0.000 2.031 238 E HA -0.154 4.194 4.350 -0.004 0.000 0.193 238 E C 1.819 178.404 176.600 -0.025 0.000 0.994 238 E CA 1.524 57.907 56.400 -0.028 0.000 0.800 238 E CB -0.523 29.166 29.700 -0.018 0.000 0.752 238 E HN 0.563 nan 8.360 nan 0.000 0.447 239 L N 0.268 121.470 121.223 -0.036 0.000 2.012 239 L HA -0.202 4.136 4.340 -0.004 0.000 0.210 239 L C 2.672 179.540 176.870 -0.004 0.000 1.073 239 L CA 1.430 56.263 54.840 -0.013 0.000 0.748 239 L CB -0.588 41.461 42.059 -0.017 0.000 0.891 239 L HN 0.248 nan 8.230 nan 0.000 0.431 240 I N -0.304 120.234 120.570 -0.053 0.000 2.127 240 I HA -0.318 3.850 4.170 -0.004 0.000 0.241 240 I C 2.688 178.817 176.117 0.020 0.000 1.075 240 I CA 1.606 62.886 61.300 -0.034 0.000 1.334 240 I CB -0.371 37.550 38.000 -0.132 0.000 1.040 240 I HN 0.348 nan 8.210 nan 0.000 0.405 241 E N 1.247 121.449 120.200 0.002 0.000 2.031 241 E HA -0.278 4.070 4.350 -0.004 0.000 0.193 241 E C 2.126 178.740 176.600 0.023 0.000 0.994 241 E CA 1.494 57.906 56.400 0.020 0.000 0.800 241 E CB 0.136 29.843 29.700 0.013 0.000 0.752 241 E HN 0.178 nan 8.360 nan 0.000 0.447 242 K N 0.872 121.282 120.400 0.016 0.000 2.097 242 K HA -0.138 4.179 4.320 -0.004 0.000 0.206 242 K C 1.727 178.334 176.600 0.012 0.000 1.049 242 K CA 1.560 57.854 56.287 0.012 0.000 0.933 242 K CB -0.347 32.159 32.500 0.011 0.000 0.717 242 K HN 0.152 nan 8.250 nan 0.000 0.442 243 D N -0.772 119.653 120.400 0.042 0.000 2.183 243 D HA -0.067 4.571 4.640 -0.004 0.000 0.203 243 D C 1.674 177.965 176.300 -0.016 0.000 0.969 243 D CA 0.826 54.859 54.000 0.055 0.000 0.842 243 D CB 0.178 41.088 40.800 0.183 0.000 0.957 243 D HN -0.010 nan 8.370 nan 0.000 0.484 244 M N 0.280 119.923 119.600 0.073 0.000 2.067 244 M HA -0.119 4.359 4.480 -0.004 0.000 0.260 244 M C 2.203 178.480 176.300 -0.039 0.000 1.069 244 M CA 1.258 56.605 55.300 0.079 0.000 1.117 244 M CB -0.818 31.856 32.600 0.124 0.000 1.334 244 M HN 0.043 nan 8.290 nan 0.000 0.407 245 K N 0.560 120.949 120.400 -0.018 0.000 2.032 245 K HA -0.230 4.088 4.320 -0.004 0.000 0.209 245 K C 2.028 178.591 176.600 -0.062 0.000 1.048 245 K CA 1.760 58.031 56.287 -0.027 0.000 0.927 245 K CB -0.194 32.300 32.500 -0.010 0.000 0.712 245 K HN 0.171 nan 8.250 nan 0.000 0.441 246 K N -0.018 120.332 120.400 -0.082 0.000 2.280 246 K HA -0.105 4.213 4.320 -0.004 0.000 0.202 246 K C 0.595 177.095 176.600 -0.166 0.000 1.047 246 K CA 1.293 57.521 56.287 -0.098 0.000 0.942 246 K CB 0.110 32.562 32.500 -0.079 0.000 0.739 246 K HN 0.208 nan 8.250 nan 0.000 0.457 247 N N -0.516 118.005 118.700 -0.299 0.000 2.200 247 N HA 0.076 4.814 4.740 -0.004 0.000 0.224 247 N C 0.115 175.493 175.510 -0.219 0.000 1.179 247 N CA 0.731 53.536 53.050 -0.407 0.000 0.877 247 N CB 1.546 39.343 38.487 -1.150 0.000 1.072 247 N HN 0.381 nan 8.380 nan 0.000 0.519 248 G N 0.315 109.050 108.800 -0.107 0.000 2.143 248 G HA2 -0.211 3.746 3.960 -0.004 0.000 0.249 248 G HA3 -0.211 3.746 3.960 -0.004 0.000 0.249 248 G C 0.446 175.364 174.900 0.030 0.000 0.981 248 G CA 0.038 45.127 45.100 -0.018 0.000 0.665 248 G HN 0.532 nan 8.290 nan 0.000 0.528 249 G N -0.527 108.292 108.800 0.031 0.000 2.528 249 G HA2 0.702 4.660 3.960 -0.004 0.000 0.289 249 G HA3 0.702 4.660 3.960 -0.004 0.000 0.289 249 G C 1.038 175.980 174.900 0.069 0.000 1.192 249 G CA -0.330 44.839 45.100 0.114 0.000 0.921 249 G HN 1.125 nan 8.290 nan 0.000 0.512 250 I N -2.142 118.473 120.570 0.075 0.000 4.240 250 I HA 0.439 4.607 4.170 -0.004 0.000 0.331 250 I C 0.052 176.204 176.117 0.058 0.000 1.381 250 I CA -0.357 60.973 61.300 0.049 0.000 1.136 250 I CB 0.186 38.202 38.000 0.027 0.000 1.137 250 I HN 0.102 nan 8.210 nan 0.000 0.411 251 I N 3.743 124.360 120.570 0.078 0.000 2.556 251 I HA 0.161 4.329 4.170 -0.004 0.000 0.284 251 I C 0.656 176.813 176.117 0.067 0.000 1.114 251 I CA 0.393 61.742 61.300 0.081 0.000 1.418 251 I CB 1.056 39.111 38.000 0.091 0.000 1.394 251 I HN 0.356 nan 8.210 nan 0.000 0.552 252 T N 1.575 116.169 114.554 0.066 0.000 2.888 252 T HA 0.371 4.719 4.350 -0.004 0.000 0.288 252 T C 0.691 175.427 174.700 0.061 0.000 1.063 252 T CA -1.028 61.104 62.100 0.053 0.000 1.010 252 T CB 1.794 70.689 68.868 0.045 0.000 1.214 252 T HN 0.475 nan 8.240 nan 0.000 0.533 253 K N 0.138 120.566 120.400 0.048 0.000 2.211 253 K HA -0.158 4.160 4.320 -0.004 0.000 0.204 253 K C 2.073 178.718 176.600 0.075 0.000 1.047 253 K CA 1.595 57.915 56.287 0.055 0.000 0.935 253 K CB -0.102 32.421 32.500 0.038 0.000 0.728 253 K HN 0.762 nan 8.250 nan 0.000 0.452 254 E N 1.143 121.383 120.200 0.066 0.000 2.077 254 E HA -0.205 4.143 4.350 -0.004 0.000 0.193 254 E C 1.439 178.092 176.600 0.088 0.000 0.989 254 E CA 1.267 57.706 56.400 0.066 0.000 0.800 254 E CB 0.179 29.910 29.700 0.052 0.000 0.746 254 E HN 0.217 nan 8.360 nan 0.000 0.452 255 D N 0.494 120.955 120.400 0.103 0.000 2.084 255 D HA -0.167 4.471 4.640 -0.004 0.000 0.194 255 D C 2.218 178.639 176.300 0.203 0.000 0.990 255 D CA 0.987 55.070 54.000 0.138 0.000 0.826 255 D CB -0.214 40.669 40.800 0.138 0.000 0.971 255 D HN 0.257 nan 8.370 nan 0.000 0.453 256 L N 0.933 122.293 121.223 0.228 0.000 2.012 256 L HA -0.179 4.159 4.340 -0.004 0.000 0.210 256 L C 2.651 179.710 176.870 0.315 0.000 1.073 256 L CA 1.273 56.343 54.840 0.384 0.000 0.748 256 L CB -0.510 41.730 42.059 0.303 0.000 0.891 256 L HN -0.032 nan 8.230 nan 0.000 0.431 257 A N -0.062 122.872 122.820 0.191 0.000 2.019 257 A HA -0.172 4.146 4.320 -0.004 0.000 0.219 257 A C 2.388 180.014 177.584 0.069 0.000 1.164 257 A CA 1.855 53.966 52.037 0.124 0.000 0.644 257 A CB -0.503 18.551 19.000 0.091 0.000 0.805 257 A HN 0.540 nan 8.150 nan 0.000 0.449 258 S N -2.426 113.320 115.700 0.076 0.000 2.575 258 S HA 0.130 4.598 4.470 -0.004 0.000 0.215 258 S C 0.422 175.010 174.600 -0.020 0.000 0.966 258 S CA -0.444 57.773 58.200 0.028 0.000 0.911 258 S CB -0.587 62.635 63.200 0.037 0.000 0.780 258 S HN 0.441 nan 8.310 nan 0.000 0.514 259 Y N 4.810 125.077 120.300 -0.056 0.000 2.511 259 Y HA 0.321 4.869 4.550 -0.004 0.000 0.332 259 Y C -0.062 175.738 175.900 -0.165 0.000 1.177 259 Y CA -0.112 57.929 58.100 -0.099 0.000 1.422 259 Y CB 0.385 38.759 38.460 -0.143 0.000 1.271 259 Y HN 0.448 nan 8.280 nan 0.000 0.550 260 N N 5.319 123.390 118.700 -1.048 0.000 2.287 260 N HA 0.390 5.128 4.740 -0.004 0.000 0.289 260 N C -1.149 174.017 175.510 -0.573 0.000 1.066 260 N CA -0.643 52.080 53.050 -0.546 0.000 0.841 260 N CB 1.373 39.689 38.487 -0.285 0.000 1.599 260 N HN 0.497 nan 8.380 nan 0.000 0.476 261 V N -0.613 119.190 119.914 -0.184 0.000 3.385 261 V HA 0.556 4.674 4.120 -0.004 0.000 0.301 261 V C 0.095 176.110 176.094 -0.131 0.000 1.082 261 V CA -0.324 61.927 62.300 -0.081 0.000 1.085 261 V CB 0.270 32.038 31.823 -0.091 0.000 1.152 261 V HN 0.652 nan 8.190 nan 0.000 0.465 262 K N 1.435 121.754 120.400 -0.135 0.000 2.637 262 K HA 0.313 4.631 4.320 -0.004 0.000 0.248 262 K C -1.840 174.716 176.600 -0.074 0.000 0.971 262 K CA -0.138 56.115 56.287 -0.057 0.000 0.858 262 K CB 1.707 34.210 32.500 0.006 0.000 1.170 262 K HN 0.805 nan 8.250 nan 0.000 0.443 263 W N 3.563 124.916 121.300 0.089 0.000 2.356 263 W HA 0.227 4.886 4.660 -0.003 0.000 0.311 263 W C 0.679 177.248 176.519 0.083 0.000 1.328 263 W CA -0.223 57.184 57.345 0.104 0.000 1.251 263 W CB 0.604 30.120 29.460 0.092 0.000 1.280 263 W HN 0.275 nan 8.180 nan 0.000 0.524 264 R N 2.010 122.674 120.500 0.274 0.000 2.919 264 R HA 0.509 4.846 4.340 -0.004 0.000 0.260 264 R C -0.528 175.871 176.300 0.164 0.000 1.067 264 R CA -1.423 54.781 56.100 0.173 0.000 1.003 264 R CB 1.662 32.022 30.300 0.101 0.000 1.192 264 R HN 0.250 nan 8.270 nan 0.000 0.488 265 K N 1.722 122.183 120.400 0.102 0.000 2.234 265 K HA 0.285 4.603 4.320 -0.004 0.000 0.282 265 K C -2.324 174.307 176.600 0.051 0.000 1.039 265 K CA -1.653 54.681 56.287 0.080 0.000 0.928 265 K CB 0.897 33.428 32.500 0.052 0.000 1.039 265 K HN 0.226 nan 8.250 nan 0.000 0.470 266 P HA -0.010 nan 4.420 nan 0.000 0.272 266 P C -0.708 176.591 177.300 -0.002 0.000 1.230 266 P CA -0.597 62.515 63.100 0.020 0.000 0.788 266 P CB 0.608 32.331 31.700 0.039 0.000 0.949 267 V N 2.866 122.761 119.914 -0.031 0.000 2.498 267 V HA 0.259 4.377 4.120 -0.004 0.000 0.279 267 V C -0.493 175.590 176.094 -0.018 0.000 1.048 267 V CA -0.161 62.117 62.300 -0.036 0.000 0.967 267 V CB 0.750 32.531 31.823 -0.070 0.000 0.988 267 V HN 0.159 nan 8.190 nan 0.000 0.473 268 V N 6.301 126.211 119.914 -0.007 0.000 2.715 268 V HA 0.978 5.096 4.120 -0.004 0.000 0.310 268 V C 0.584 176.684 176.094 0.010 0.000 1.054 268 V CA 0.321 62.626 62.300 0.008 0.000 0.928 268 V CB 1.445 33.279 31.823 0.018 0.000 1.007 268 V HN 1.159 nan 8.190 nan 0.000 0.437 269 G N 1.786 110.600 108.800 0.023 0.000 2.721 269 G HA2 0.774 4.732 3.960 -0.004 0.000 0.296 269 G HA3 0.774 4.732 3.960 -0.004 0.000 0.296 269 G C -1.046 173.890 174.900 0.061 0.000 1.383 269 G CA -0.058 45.063 45.100 0.035 0.000 0.788 269 G HN 1.030 nan 8.290 nan 0.000 0.500 270 S N -1.620 114.131 115.700 0.085 0.000 2.549 270 S HA 0.721 5.189 4.470 -0.004 0.000 0.280 270 S C -1.868 172.857 174.600 0.208 0.000 1.109 270 S CA -0.754 57.516 58.200 0.118 0.000 0.905 270 S CB 2.247 65.486 63.200 0.066 0.000 1.081 270 S HN 1.268 nan 8.310 nan 0.000 0.477 271 Y N 2.086 122.430 120.300 0.074 0.000 2.317 271 Y HA 0.453 5.001 4.550 -0.004 0.000 0.325 271 Y C 0.202 176.188 175.900 0.143 0.000 1.066 271 Y CA -0.678 57.468 58.100 0.077 0.000 1.203 271 Y CB 1.044 39.539 38.460 0.058 0.000 1.127 271 Y HN 0.996 nan 8.280 nan 0.000 0.451 272 R N 3.885 124.230 120.500 -0.259 0.000 3.405 272 R HA -0.242 4.096 4.340 -0.004 0.000 0.258 272 R C 0.987 177.256 176.300 -0.051 0.000 1.030 272 R CA 1.211 57.183 56.100 -0.213 0.000 0.691 272 R CB -1.815 28.266 30.300 -0.364 0.000 1.093 272 R HN 1.429 nan 8.270 nan 0.000 0.448 273 G N -2.118 106.642 108.800 -0.066 0.000 2.176 273 G HA2 -0.340 3.618 3.960 -0.004 0.000 0.232 273 G HA3 -0.340 3.618 3.960 -0.004 0.000 0.232 273 G C -0.193 174.524 174.900 -0.305 0.000 0.986 273 G CA 0.198 45.185 45.100 -0.189 0.000 0.643 273 G HN 0.374 nan 8.290 nan 0.000 0.522 274 Y N 0.338 120.642 120.300 0.007 0.000 2.387 274 Y HA 0.634 5.183 4.550 -0.002 0.000 0.336 274 Y C 0.586 176.510 175.900 0.039 0.000 1.067 274 Y CA -0.815 57.302 58.100 0.029 0.000 1.114 274 Y CB 1.518 40.015 38.460 0.062 0.000 1.208 274 Y HN 0.064 nan 8.280 nan 0.000 0.458 275 K N 3.808 124.301 120.400 0.155 0.000 2.227 275 K HA 0.414 4.732 4.320 -0.004 0.000 0.280 275 K C -1.277 175.380 176.600 0.094 0.000 1.041 275 K CA -0.465 55.879 56.287 0.095 0.000 0.905 275 K CB 0.450 32.978 32.500 0.047 0.000 1.068 275 K HN 0.540 nan 8.250 nan 0.000 0.470 276 I N 6.266 126.882 120.570 0.077 0.000 2.312 276 I HA 0.257 4.425 4.170 -0.004 0.000 0.290 276 I C -0.231 175.902 176.117 0.026 0.000 1.008 276 I CA -0.798 60.530 61.300 0.046 0.000 1.226 276 I CB 0.914 38.933 38.000 0.032 0.000 1.371 276 I HN 0.493 nan 8.210 nan 0.000 0.468 277 I N 5.043 125.625 120.570 0.020 0.000 2.382 277 I HA 0.404 4.572 4.170 -0.004 0.000 0.285 277 I C 0.352 176.473 176.117 0.006 0.000 1.007 277 I CA -0.100 61.212 61.300 0.021 0.000 1.142 277 I CB 1.187 39.213 38.000 0.044 0.000 1.289 277 I HN 0.522 nan 8.210 nan 0.000 0.453 278 S N 5.418 121.110 115.700 -0.014 0.000 2.740 278 S HA 0.656 5.124 4.470 -0.004 0.000 0.300 278 S C -0.562 173.996 174.600 -0.070 0.000 1.147 278 S CA -0.588 57.589 58.200 -0.039 0.000 0.871 278 S CB 1.697 64.865 63.200 -0.055 0.000 1.173 278 S HN 0.477 nan 8.310 nan 0.000 0.510 279 M N 3.037 122.561 119.600 -0.126 0.000 2.219 279 M HA 0.364 4.842 4.480 -0.004 0.000 0.353 279 M C 0.083 176.226 176.300 -0.262 0.000 1.304 279 M CA 0.056 55.217 55.300 -0.231 0.000 1.115 279 M CB 0.375 32.724 32.600 -0.419 0.000 1.664 279 M HN 0.633 nan 8.290 nan 0.000 0.459 280 S N 5.131 120.695 115.700 -0.227 0.000 2.713 280 S HA 0.743 5.211 4.470 -0.004 0.000 0.277 280 S C -2.622 171.838 174.600 -0.232 0.000 1.168 280 S CA -1.348 56.743 58.200 -0.182 0.000 0.994 280 S CB 0.019 63.163 63.200 -0.094 0.000 1.054 280 S HN 0.556 nan 8.310 nan 0.000 0.555 281 P HA 0.130 nan 4.420 nan 0.000 0.267 281 P C -1.792 175.475 177.300 -0.054 0.000 1.201 281 P CA -1.064 61.976 63.100 -0.099 0.000 0.775 281 P CB -0.084 31.594 31.700 -0.037 0.000 0.854 282 P HA -0.073 nan 4.420 nan 0.000 0.242 282 P C 0.115 177.418 177.300 0.004 0.000 1.198 282 P CA 0.939 64.080 63.100 0.069 0.000 0.756 282 P CB 0.229 32.038 31.700 0.181 0.000 0.911 283 S N 0.105 115.649 115.700 -0.259 0.000 2.578 283 S HA 0.344 4.812 4.470 -0.004 0.000 0.283 283 S C 1.319 175.799 174.600 -0.201 0.000 1.195 283 S CA -0.266 57.749 58.200 -0.309 0.000 1.050 283 S CB 0.944 63.682 63.200 -0.770 0.000 1.012 283 S HN 0.120 nan 8.310 nan 0.000 0.511 284 S N 3.165 118.800 115.700 -0.109 0.000 2.503 284 S HA 0.183 4.651 4.470 -0.004 0.000 0.215 284 S C 1.893 176.423 174.600 -0.117 0.000 1.003 284 S CA 0.408 58.546 58.200 -0.104 0.000 0.910 284 S CB -0.538 62.700 63.200 0.064 0.000 0.790 284 S HN 0.842 nan 8.310 nan 0.000 0.514 285 G N 2.203 110.951 108.800 -0.088 0.000 2.491 285 G HA2 -0.060 3.897 3.960 -0.004 0.000 0.218 285 G HA3 -0.060 3.897 3.960 -0.004 0.000 0.218 285 G C 1.439 176.282 174.900 -0.095 0.000 1.180 285 G CA 0.833 45.894 45.100 -0.064 0.000 0.774 285 G HN 0.644 nan 8.290 nan 0.000 0.562 286 G N -0.203 108.512 108.800 -0.142 0.000 2.418 286 G HA2 -0.142 3.816 3.960 -0.004 0.000 0.217 286 G HA3 -0.142 3.816 3.960 -0.004 0.000 0.217 286 G C 1.862 176.683 174.900 -0.132 0.000 1.158 286 G CA 1.804 46.829 45.100 -0.125 0.000 0.771 286 G HN 0.410 nan 8.290 nan 0.000 0.545 287 T N 0.241 114.672 114.554 -0.205 0.000 2.708 287 T HA -0.080 4.268 4.350 -0.004 0.000 0.266 287 T C 2.133 176.690 174.700 -0.238 0.000 1.037 287 T CA 1.290 63.236 62.100 -0.256 0.000 1.146 287 T CB -0.323 68.311 68.868 -0.390 0.000 0.865 287 T HN 0.346 nan 8.240 nan 0.000 0.435 288 H N 0.440 119.453 119.070 -0.095 0.000 2.462 288 H HA 0.123 4.677 4.556 -0.003 0.000 0.292 288 H C 2.199 177.466 175.328 -0.102 0.000 1.049 288 H CA 0.628 56.605 56.048 -0.117 0.000 1.334 288 H CB -0.497 29.129 29.762 -0.227 0.000 1.404 288 H HN 0.205 nan 8.280 nan 0.000 0.544 289 L N 0.894 122.117 121.223 -0.001 0.000 2.017 289 L HA -0.088 4.250 4.340 -0.004 0.000 0.208 289 L C 2.137 178.977 176.870 -0.050 0.000 1.073 289 L CA 1.448 56.269 54.840 -0.032 0.000 0.745 289 L CB -0.731 41.299 42.059 -0.048 0.000 0.894 289 L HN 0.081 nan 8.230 nan 0.000 0.432 290 I N -0.686 119.857 120.570 -0.045 0.000 2.315 290 I HA -0.256 3.912 4.170 -0.004 0.000 0.248 290 I C 2.595 178.708 176.117 -0.006 0.000 1.117 290 I CA 1.381 62.661 61.300 -0.033 0.000 1.404 290 I CB -0.343 37.643 38.000 -0.024 0.000 1.071 290 I HN 0.525 nan 8.210 nan 0.000 0.419 291 Q N 1.714 121.522 119.800 0.015 0.000 2.020 291 Q HA -0.216 4.122 4.340 -0.004 0.000 0.202 291 Q C 2.361 178.376 176.000 0.026 0.000 0.982 291 Q CA 1.958 57.793 55.803 0.053 0.000 0.838 291 Q CB -0.082 28.731 28.738 0.124 0.000 0.899 291 Q HN 0.480 nan 8.270 nan 0.000 0.423 292 I N 0.746 121.325 120.570 0.014 0.000 2.226 292 I HA -0.309 3.859 4.170 -0.004 0.000 0.245 292 I C 2.358 178.456 176.117 -0.033 0.000 1.100 292 I CA 0.946 62.243 61.300 -0.004 0.000 1.374 292 I CB -0.301 37.697 38.000 -0.003 0.000 1.057 292 I HN 0.310 nan 8.210 nan 0.000 0.413 293 L N 0.524 121.693 121.223 -0.089 0.000 2.083 293 L HA -0.228 4.110 4.340 -0.004 0.000 0.209 293 L C 2.344 179.227 176.870 0.022 0.000 1.083 293 L CA 1.219 55.943 54.840 -0.193 0.000 0.752 293 L CB -0.740 41.101 42.059 -0.364 0.000 0.899 293 L HN 0.351 nan 8.230 nan 0.000 0.433 294 N N -0.245 118.479 118.700 0.041 0.000 2.120 294 N HA -0.150 4.588 4.740 -0.004 0.000 0.188 294 N C 1.861 177.389 175.510 0.031 0.000 1.024 294 N CA 1.262 54.352 53.050 0.067 0.000 0.852 294 N CB -0.441 38.073 38.487 0.045 0.000 1.003 294 N HN 0.127 nan 8.380 nan 0.000 0.424 295 V N 1.601 121.526 119.914 0.018 0.000 2.295 295 V HA -0.178 3.940 4.120 -0.004 0.000 0.246 295 V C 2.292 178.392 176.094 0.009 0.000 1.049 295 V CA 1.389 63.703 62.300 0.024 0.000 1.024 295 V CB -0.453 31.399 31.823 0.049 0.000 0.648 295 V HN 0.257 nan 8.190 nan 0.000 0.447 296 M N -0.381 119.253 119.600 0.058 0.000 2.279 296 M HA -0.199 4.279 4.480 -0.004 0.000 0.264 296 M C 2.165 178.507 176.300 0.070 0.000 1.062 296 M CA 1.669 57.023 55.300 0.089 0.000 1.099 296 M CB -0.489 32.182 32.600 0.118 0.000 1.394 296 M HN 0.377 nan 8.290 nan 0.000 0.426 297 E N 0.682 120.957 120.200 0.125 0.000 2.333 297 E HA -0.179 4.169 4.350 -0.004 0.000 0.198 297 E C 1.193 177.667 176.600 -0.210 0.000 1.007 297 E CA 0.752 57.153 56.400 0.001 0.000 0.845 297 E CB 0.060 29.785 29.700 0.042 0.000 0.766 297 E HN 0.497 nan 8.360 nan 0.000 0.507 298 N N 0.023 118.472 118.700 -0.419 0.000 2.521 298 N HA 0.002 4.740 4.740 -0.004 0.000 0.188 298 N C -0.316 174.754 175.510 -0.733 0.000 1.146 298 N CA 0.616 53.210 53.050 -0.759 0.000 0.893 298 N CB 0.628 38.227 38.487 -1.481 0.000 0.975 298 N HN 0.080 nan 8.380 nan 0.000 0.451 299 A N 0.198 122.783 122.820 -0.392 0.000 2.380 299 A HA 0.323 4.641 4.320 -0.004 0.000 0.315 299 A C -0.870 176.686 177.584 -0.045 0.000 1.101 299 A CA -0.643 51.331 52.037 -0.104 0.000 0.771 299 A CB 1.412 20.473 19.000 0.102 0.000 1.287 299 A HN -0.045 nan 8.150 nan 0.000 0.436 300 D N 2.328 122.727 120.400 -0.002 0.000 2.563 300 D HA 0.287 4.925 4.640 -0.004 0.000 0.222 300 D C 0.947 177.263 176.300 0.027 0.000 1.145 300 D CA -0.176 53.822 54.000 -0.002 0.000 1.001 300 D CB -0.388 40.412 40.800 0.000 0.000 1.049 300 D HN 0.429 nan 8.370 nan 0.000 0.515 301 L N 1.362 122.608 121.223 0.039 0.000 2.079 301 L HA -0.195 4.143 4.340 -0.004 0.000 0.210 301 L C 2.494 179.395 176.870 0.052 0.000 1.081 301 L CA 1.267 56.142 54.840 0.059 0.000 0.752 301 L CB -0.757 41.353 42.059 0.085 0.000 0.896 301 L HN 0.343 nan 8.230 nan 0.000 0.433 302 S N 0.415 116.140 115.700 0.042 0.000 2.419 302 S HA -0.218 4.250 4.470 -0.004 0.000 0.235 302 S C 2.175 176.797 174.600 0.036 0.000 1.019 302 S CA 0.920 59.145 58.200 0.041 0.000 0.982 302 S CB -0.436 62.781 63.200 0.027 0.000 0.789 302 S HN 0.386 nan 8.310 nan 0.000 0.490 303 A N 2.024 124.862 122.820 0.030 0.000 1.883 303 A HA 0.097 4.415 4.320 -0.004 0.000 0.217 303 A C 2.303 179.905 177.584 0.030 0.000 1.186 303 A CA 1.642 53.696 52.037 0.027 0.000 0.624 303 A CB -0.760 18.256 19.000 0.026 0.000 0.822 303 A HN 0.585 nan 8.150 nan 0.000 0.444 304 L N -1.586 119.657 121.223 0.033 0.000 2.529 304 L HA 0.301 4.639 4.340 -0.004 0.000 0.223 304 L C 1.310 178.200 176.870 0.032 0.000 1.113 304 L CA 0.251 55.108 54.840 0.028 0.000 0.861 304 L CB -0.682 41.390 42.059 0.023 0.000 1.012 304 L HN 0.683 nan 8.230 nan 0.000 0.461 305 G N -0.259 108.569 108.800 0.047 0.000 2.828 305 G HA2 -0.358 3.600 3.960 -0.004 0.000 0.463 305 G HA3 -0.358 3.600 3.960 -0.004 0.000 0.463 305 G C -0.570 174.377 174.900 0.079 0.000 1.394 305 G CA -0.312 44.833 45.100 0.074 0.000 0.862 305 G HN 0.132 nan 8.290 nan 0.000 0.540 306 Y N 1.207 121.520 120.300 0.021 0.000 2.702 306 Y HA 0.321 4.868 4.550 -0.004 0.000 0.336 306 Y C 1.727 177.638 175.900 0.019 0.000 1.235 306 Y CA 1.886 59.998 58.100 0.020 0.000 1.492 306 Y CB 0.494 38.963 38.460 0.014 0.000 1.308 306 Y HN 2.530 nan 8.280 nan 0.000 0.589 307 G N 3.042 111.198 108.800 -1.074 0.000 2.168 307 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.263 307 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.263 307 G C 0.165 174.883 174.900 -0.303 0.000 0.977 307 G CA 0.132 44.754 45.100 -0.797 0.000 0.659 307 G HN 1.358 nan 8.290 nan 0.000 0.533 308 A N 0.517 123.225 122.820 -0.185 0.000 2.409 308 A HA 0.700 5.018 4.320 -0.004 0.000 0.262 308 A C 1.751 179.295 177.584 -0.066 0.000 1.113 308 A CA 1.140 53.126 52.037 -0.085 0.000 0.790 308 A CB 0.424 19.401 19.000 -0.037 0.000 1.046 308 A HN 1.658 nan 8.150 nan 0.000 0.496 309 S N 2.505 118.176 115.700 -0.047 0.000 2.400 309 S HA -0.176 4.292 4.470 -0.004 0.000 0.232 309 S C 1.559 176.168 174.600 0.016 0.000 1.025 309 S CA 1.371 59.555 58.200 -0.027 0.000 0.993 309 S CB -0.211 62.966 63.200 -0.039 0.000 0.808 309 S HN 0.697 nan 8.310 nan 0.000 0.478 310 K N 1.851 122.263 120.400 0.019 0.000 2.057 310 K HA 0.054 4.371 4.320 -0.004 0.000 0.207 310 K C 1.753 178.409 176.600 0.094 0.000 1.049 310 K CA 1.227 57.552 56.287 0.063 0.000 0.931 310 K CB -0.702 31.826 32.500 0.046 0.000 0.714 310 K HN 0.419 nan 8.250 nan 0.000 0.440 311 N N 0.931 119.662 118.700 0.052 0.000 2.250 311 N HA 0.002 4.740 4.740 -0.004 0.000 0.181 311 N C 1.995 177.530 175.510 0.043 0.000 1.017 311 N CA 0.654 53.734 53.050 0.051 0.000 0.866 311 N CB -0.167 38.334 38.487 0.023 0.000 0.985 311 N HN 0.161 nan 8.380 nan 0.000 0.429 312 I N 0.315 120.897 120.570 0.019 0.000 2.286 312 I HA -0.272 3.896 4.170 -0.004 0.000 0.248 312 I C 2.307 178.465 176.117 0.068 0.000 1.115 312 I CA 1.092 62.401 61.300 0.015 0.000 1.392 312 I CB -0.267 37.722 38.000 -0.018 0.000 1.065 312 I HN 0.174 nan 8.210 nan 0.000 0.418 313 H N 1.456 120.519 119.070 -0.012 0.000 2.353 313 H HA -0.137 4.417 4.556 -0.003 0.000 0.300 313 H C 2.090 177.423 175.328 0.009 0.000 1.090 313 H CA 1.873 57.916 56.048 -0.009 0.000 1.327 313 H CB -0.167 29.585 29.762 -0.016 0.000 1.383 313 H HN 0.236 nan 8.280 nan 0.000 0.508 314 I N -0.006 120.531 120.570 -0.055 0.000 2.179 314 I HA -0.240 3.928 4.170 -0.004 0.000 0.242 314 I C 2.713 178.811 176.117 -0.032 0.000 1.088 314 I CA 1.099 62.356 61.300 -0.072 0.000 1.357 314 I CB -0.516 37.544 38.000 0.101 0.000 1.051 314 I HN 0.413 nan 8.210 nan 0.000 0.409 315 A N 0.684 123.508 122.820 0.007 0.000 1.930 315 A HA -0.098 4.220 4.320 -0.004 0.000 0.217 315 A C 2.526 180.111 177.584 0.002 0.000 1.175 315 A CA 1.692 53.737 52.037 0.014 0.000 0.627 315 A CB -0.749 18.264 19.000 0.021 0.000 0.815 315 A HN 0.425 nan 8.150 nan 0.000 0.443 316 A N -0.489 122.325 122.820 -0.010 0.000 1.930 316 A HA -0.104 4.213 4.320 -0.004 0.000 0.217 316 A C 1.918 179.486 177.584 -0.026 0.000 1.175 316 A CA 1.632 53.666 52.037 -0.005 0.000 0.627 316 A CB -0.330 18.679 19.000 0.016 0.000 0.815 316 A HN 0.417 nan 8.150 nan 0.000 0.443 317 E N -0.016 120.126 120.200 -0.096 0.000 2.152 317 E HA -0.027 4.321 4.350 -0.004 0.000 0.192 317 E C 2.290 178.859 176.600 -0.052 0.000 0.983 317 E CA 1.090 57.424 56.400 -0.110 0.000 0.818 317 E CB -0.577 28.973 29.700 -0.250 0.000 0.758 317 E HN 0.565 nan 8.360 nan 0.000 0.467 318 A N 1.020 123.820 122.820 -0.032 0.000 1.873 318 A HA -0.145 4.173 4.320 -0.004 0.000 0.215 318 A C 2.303 179.902 177.584 0.025 0.000 1.186 318 A CA 1.506 53.541 52.037 -0.004 0.000 0.616 318 A CB -0.499 18.510 19.000 0.015 0.000 0.823 318 A HN 0.158 nan 8.150 nan 0.000 0.442 319 M N -1.224 118.410 119.600 0.056 0.000 2.080 319 M HA -0.180 4.298 4.480 -0.004 0.000 0.260 319 M C 2.402 178.821 176.300 0.198 0.000 1.068 319 M CA 1.976 57.368 55.300 0.153 0.000 1.109 319 M CB -0.365 32.328 32.600 0.155 0.000 1.342 319 M HN 0.474 nan 8.290 nan 0.000 0.405 320 R N 0.300 120.856 120.500 0.093 0.000 2.096 320 R HA -0.259 4.078 4.340 -0.004 0.000 0.240 320 R C 2.233 178.579 176.300 0.077 0.000 1.139 320 R CA 2.238 58.381 56.100 0.071 0.000 0.952 320 R CB -0.246 30.066 30.300 0.020 0.000 0.854 320 R HN 0.288 nan 8.270 nan 0.000 0.436 321 Q N 0.089 119.916 119.800 0.045 0.000 2.079 321 Q HA -0.041 4.297 4.340 -0.004 0.000 0.200 321 Q C 1.810 177.838 176.000 0.047 0.000 0.974 321 Q CA 2.051 57.880 55.803 0.043 0.000 0.840 321 Q CB -0.271 28.469 28.738 0.005 0.000 0.898 321 Q HN 0.430 nan 8.270 nan 0.000 0.430 322 A N -0.731 122.092 122.820 0.004 0.000 1.902 322 A HA -0.181 4.137 4.320 -0.004 0.000 0.217 322 A C 1.827 179.157 177.584 -0.424 0.000 1.181 322 A CA 1.531 53.484 52.037 -0.141 0.000 0.623 322 A CB -0.979 17.920 19.000 -0.168 0.000 0.818 322 A HN 0.559 nan 8.150 nan 0.000 0.443 323 Y N -0.316 119.851 120.300 -0.220 0.000 2.373 323 Y HA 0.026 4.574 4.550 -0.003 0.000 0.293 323 Y C 2.779 178.606 175.900 -0.121 0.000 1.129 323 Y CA 0.699 58.672 58.100 -0.212 0.000 1.226 323 Y CB -0.237 38.149 38.460 -0.123 0.000 1.000 323 Y HN 0.351 nan 8.280 nan 0.000 0.549 324 A N 0.064 122.922 122.820 0.064 0.000 1.872 324 A HA -0.159 4.158 4.320 -0.004 0.000 0.214 324 A C 1.861 179.476 177.584 0.051 0.000 1.187 324 A CA 1.855 53.926 52.037 0.056 0.000 0.614 324 A CB -0.643 18.398 19.000 0.068 0.000 0.826 324 A HN 0.296 nan 8.150 nan 0.000 0.442 325 D N -0.585 119.877 120.400 0.103 0.000 2.149 325 D HA -0.179 4.459 4.640 -0.004 0.000 0.198 325 D C 2.013 178.445 176.300 0.220 0.000 0.990 325 D CA 1.341 55.503 54.000 0.271 0.000 0.839 325 D CB -0.375 40.655 40.800 0.384 0.000 0.948 325 D HN 0.517 nan 8.370 nan 0.000 0.460 326 R N 0.806 121.320 120.500 0.024 0.000 2.091 326 R HA -0.150 4.188 4.340 -0.004 0.000 0.238 326 R C 2.159 178.494 176.300 0.058 0.000 1.136 326 R CA 1.811 57.963 56.100 0.086 0.000 0.959 326 R CB -0.162 30.016 30.300 -0.204 0.000 0.856 326 R HN 0.227 nan 8.270 nan 0.000 0.437 327 S N -0.978 114.725 115.700 0.005 0.000 2.469 327 S HA -0.059 4.409 4.470 -0.004 0.000 0.238 327 S C 1.619 176.172 174.600 -0.079 0.000 0.998 327 S CA 1.243 59.434 58.200 -0.016 0.000 0.957 327 S CB 0.298 63.491 63.200 -0.012 0.000 0.764 327 S HN 0.207 nan 8.310 nan 0.000 0.514 328 V N -1.054 118.754 119.914 -0.177 0.000 3.219 328 V HA 0.252 4.369 4.120 -0.004 0.000 0.240 328 V C 1.289 177.147 176.094 -0.394 0.000 1.222 328 V CA 0.304 62.383 62.300 -0.369 0.000 1.181 328 V CB -0.364 31.064 31.823 -0.658 0.000 0.941 328 V HN 0.463 nan 8.190 nan 0.000 0.471 329 Y N -1.360 118.968 120.300 0.047 0.000 2.478 329 Y HA 0.374 4.923 4.550 -0.003 0.000 0.261 329 Y C 1.110 177.029 175.900 0.031 0.000 1.127 329 Y CA -0.177 57.942 58.100 0.033 0.000 1.288 329 Y CB 0.134 38.609 38.460 0.024 0.000 1.084 329 Y HN 0.097 nan 8.280 nan 0.000 0.530 330 M N 0.615 120.307 119.600 0.152 0.000 2.188 330 M HA 0.540 5.018 4.480 -0.004 0.000 0.357 330 M C 0.466 176.806 176.300 0.068 0.000 1.204 330 M CA 0.024 55.386 55.300 0.104 0.000 1.095 330 M CB 0.760 33.434 32.600 0.125 0.000 1.604 330 M HN 0.336 nan 8.290 nan 0.000 0.464 331 G N 1.740 110.575 108.800 0.058 0.000 2.488 331 G HA2 0.184 4.142 3.960 -0.004 0.000 0.301 331 G HA3 0.184 4.142 3.960 -0.004 0.000 0.301 331 G C -1.773 173.166 174.900 0.064 0.000 1.339 331 G CA -0.648 44.484 45.100 0.054 0.000 0.803 331 G HN 0.483 nan 8.290 nan 0.000 0.482 332 D N 0.647 121.093 120.400 0.077 0.000 2.382 332 D HA 0.407 5.045 4.640 -0.004 0.000 0.259 332 D C 1.522 177.924 176.300 0.170 0.000 1.224 332 D CA 0.509 54.585 54.000 0.126 0.000 0.894 332 D CB 1.378 42.259 40.800 0.135 0.000 1.127 332 D HN 0.597 nan 8.370 nan 0.000 0.487 333 A N 4.253 127.144 122.820 0.118 0.000 2.125 333 A HA -0.173 4.145 4.320 -0.004 0.000 0.219 333 A C 1.605 179.246 177.584 0.094 0.000 1.156 333 A CA 0.999 53.089 52.037 0.088 0.000 0.671 333 A CB -0.023 19.004 19.000 0.045 0.000 0.794 333 A HN 0.542 nan 8.150 nan 0.000 0.459 334 D N -1.401 119.089 120.400 0.150 0.000 2.269 334 D HA -0.009 4.629 4.640 -0.004 0.000 0.208 334 D C 0.871 177.103 176.300 -0.113 0.000 0.963 334 D CA 0.967 54.988 54.000 0.034 0.000 0.864 334 D CB -0.139 40.702 40.800 0.067 0.000 0.936 334 D HN 0.548 nan 8.370 nan 0.000 0.505 335 F N -0.421 119.538 119.950 0.014 0.000 2.712 335 F HA 0.132 4.657 4.527 -0.004 0.000 0.297 335 F C 0.853 176.662 175.800 0.016 0.000 1.114 335 F CA -0.271 57.737 58.000 0.015 0.000 1.305 335 F CB 0.583 39.594 39.000 0.018 0.000 1.086 335 F HN -0.263 nan 8.300 nan 0.000 0.599 336 V N -3.520 116.506 119.914 0.187 0.000 3.130 336 V HA 0.629 4.746 4.120 -0.004 0.000 0.310 336 V C -0.202 175.939 176.094 0.078 0.000 1.158 336 V CA -1.150 61.219 62.300 0.116 0.000 1.029 336 V CB 1.476 33.366 31.823 0.112 0.000 1.057 336 V HN -0.159 nan 8.190 nan 0.000 0.436 337 S N 1.305 117.043 115.700 0.063 0.000 2.465 337 S HA 0.638 5.106 4.470 -0.004 0.000 0.279 337 S C -0.317 174.317 174.600 0.057 0.000 1.201 337 S CA -0.349 57.878 58.200 0.045 0.000 1.053 337 S CB 0.889 64.110 63.200 0.035 0.000 0.953 337 S HN 0.760 nan 8.310 nan 0.000 0.488 338 V N 6.769 126.705 119.914 0.035 0.000 2.409 338 V HA 0.344 4.462 4.120 -0.004 0.000 0.291 338 V C -1.780 174.302 176.094 -0.020 0.000 1.020 338 V CA -1.694 60.625 62.300 0.031 0.000 0.848 338 V CB 1.593 33.428 31.823 0.020 0.000 0.990 338 V HN 0.697 nan 8.190 nan 0.000 0.430 339 P HA 0.118 nan 4.420 nan 0.000 0.228 339 P C 1.064 178.283 177.300 -0.136 0.000 1.748 339 P CA 0.055 63.075 63.100 -0.133 0.000 0.909 339 P CB 0.627 32.171 31.700 -0.260 0.000 1.882 340 V N 0.866 120.722 119.914 -0.096 0.000 2.231 340 V HA -0.267 3.851 4.120 -0.004 0.000 0.248 340 V C 2.262 178.303 176.094 -0.088 0.000 1.054 340 V CA 2.194 64.435 62.300 -0.098 0.000 1.015 340 V CB -0.846 30.929 31.823 -0.080 0.000 0.638 340 V HN 0.287 nan 8.190 nan 0.000 0.444 341 D N -0.252 120.104 120.400 -0.073 0.000 2.158 341 D HA -0.191 4.447 4.640 -0.004 0.000 0.197 341 D C 2.237 178.495 176.300 -0.070 0.000 0.995 341 D CA 1.438 55.403 54.000 -0.059 0.000 0.846 341 D CB -0.144 40.627 40.800 -0.049 0.000 0.941 341 D HN 0.506 nan 8.370 nan 0.000 0.456 342 K N 0.120 120.449 120.400 -0.119 0.000 2.062 342 K HA 0.013 4.331 4.320 -0.004 0.000 0.205 342 K C 2.372 178.865 176.600 -0.177 0.000 1.051 342 K CA 0.359 56.541 56.287 -0.174 0.000 0.941 342 K CB -0.036 32.300 32.500 -0.275 0.000 0.719 342 K HN 0.115 nan 8.250 nan 0.000 0.440 343 L N 1.236 122.366 121.223 -0.156 0.000 2.201 343 L HA -0.089 4.249 4.340 -0.004 0.000 0.212 343 L C 2.169 179.103 176.870 0.106 0.000 1.105 343 L CA 0.879 55.708 54.840 -0.018 0.000 0.775 343 L CB -0.349 41.685 42.059 -0.042 0.000 0.913 343 L HN 0.270 nan 8.230 nan 0.000 0.440 344 I N -4.018 116.568 120.570 0.028 0.000 3.883 344 I HA 0.096 4.264 4.170 -0.004 0.000 0.326 344 I C 0.838 176.988 176.117 0.055 0.000 1.283 344 I CA -0.233 61.090 61.300 0.039 0.000 1.161 344 I CB -0.322 37.676 38.000 -0.004 0.000 1.012 344 I HN 0.116 nan 8.210 nan 0.000 0.421 345 N N 3.196 121.937 118.700 0.069 0.000 2.468 345 N HA 0.002 4.740 4.740 -0.004 0.000 0.265 345 N C 0.576 176.147 175.510 0.102 0.000 1.199 345 N CA 0.360 53.450 53.050 0.067 0.000 0.928 345 N CB 1.061 39.579 38.487 0.051 0.000 1.059 345 N HN 0.324 nan 8.380 nan 0.000 0.467 346 K N 2.811 123.249 120.400 0.064 0.000 2.209 346 K HA -0.109 4.209 4.320 -0.004 0.000 0.204 346 K C 1.656 178.289 176.600 0.055 0.000 1.048 346 K CA 1.294 57.611 56.287 0.051 0.000 0.940 346 K CB 0.040 32.556 32.500 0.028 0.000 0.729 346 K HN 0.633 nan 8.250 nan 0.000 0.451 347 A N 0.598 123.462 122.820 0.072 0.000 1.930 347 A HA -0.190 4.128 4.320 -0.004 0.000 0.217 347 A C 1.995 179.652 177.584 0.122 0.000 1.175 347 A CA 1.100 53.183 52.037 0.077 0.000 0.627 347 A CB -0.574 18.467 19.000 0.068 0.000 0.815 347 A HN 0.404 nan 8.150 nan 0.000 0.443 348 Y N 0.712 121.018 120.300 0.010 0.000 2.200 348 Y HA 0.007 4.555 4.550 -0.004 0.000 0.290 348 Y C 2.561 178.480 175.900 0.033 0.000 1.137 348 Y CA 0.834 58.941 58.100 0.012 0.000 1.163 348 Y CB -0.679 37.778 38.460 -0.006 0.000 0.988 348 Y HN 0.289 nan 8.280 nan 0.000 0.518 349 A N 0.349 123.127 122.820 -0.071 0.000 1.902 349 A HA -0.191 4.127 4.320 -0.004 0.000 0.217 349 A C 2.188 179.741 177.584 -0.052 0.000 1.181 349 A CA 1.946 53.905 52.037 -0.130 0.000 0.623 349 A CB -0.679 18.304 19.000 -0.027 0.000 0.818 349 A HN 0.386 nan 8.150 nan 0.000 0.443 350 K N 0.650 121.051 120.400 0.003 0.000 2.097 350 K HA -0.137 4.181 4.320 -0.004 0.000 0.206 350 K C 1.923 178.571 176.600 0.081 0.000 1.049 350 K CA 2.106 58.429 56.287 0.060 0.000 0.933 350 K CB -0.302 32.225 32.500 0.044 0.000 0.717 350 K HN 0.467 nan 8.250 nan 0.000 0.442 351 K N 0.125 120.536 120.400 0.018 0.000 2.097 351 K HA -0.050 4.268 4.320 -0.004 0.000 0.205 351 K C 1.956 178.534 176.600 -0.037 0.000 1.050 351 K CA 1.407 57.700 56.287 0.010 0.000 0.938 351 K CB -0.105 32.417 32.500 0.036 0.000 0.718 351 K HN 0.195 nan 8.250 nan 0.000 0.442 352 I N 0.392 120.888 120.570 -0.123 0.000 2.202 352 I HA -0.240 3.928 4.170 -0.004 0.000 0.242 352 I C 2.198 178.299 176.117 -0.027 0.000 1.091 352 I CA 0.945 62.168 61.300 -0.127 0.000 1.368 352 I CB -0.336 37.530 38.000 -0.223 0.000 1.058 352 I HN 0.139 nan 8.210 nan 0.000 0.410 353 F N 2.411 122.298 119.950 -0.104 0.000 2.091 353 F HA -0.308 4.217 4.527 -0.003 0.000 0.299 353 F C 2.092 177.862 175.800 -0.050 0.000 1.103 353 F CA 1.896 59.854 58.000 -0.070 0.000 1.228 353 F CB -0.440 38.531 39.000 -0.048 0.000 0.984 353 F HN 0.124 nan 8.300 nan 0.000 0.477 354 D N -0.540 119.837 120.400 -0.038 0.000 2.309 354 D HA -0.137 4.501 4.640 -0.004 0.000 0.212 354 D C 2.300 178.509 176.300 -0.150 0.000 0.968 354 D CA 1.673 55.605 54.000 -0.114 0.000 0.882 354 D CB -0.610 40.198 40.800 0.012 0.000 0.918 354 D HN 0.498 nan 8.370 nan 0.000 0.503 355 T N -1.988 112.485 114.554 -0.135 0.000 3.081 355 T HA 0.096 4.444 4.350 -0.004 0.000 0.255 355 T C 1.137 175.754 174.700 -0.138 0.000 1.113 355 T CA -0.242 61.795 62.100 -0.105 0.000 1.082 355 T CB -0.079 68.749 68.868 -0.066 0.000 0.939 355 T HN 0.003 nan 8.240 nan 0.000 0.506 356 I N 3.255 123.684 120.570 -0.234 0.000 2.505 356 I HA 0.125 4.293 4.170 -0.004 0.000 0.287 356 I C 0.125 176.138 176.117 -0.174 0.000 1.104 356 I CA -0.418 60.736 61.300 -0.243 0.000 1.387 356 I CB 0.473 38.244 38.000 -0.380 0.000 1.404 356 I HN 0.179 nan 8.210 nan 0.000 0.528 357 Q N 9.204 128.985 119.800 -0.030 0.000 2.293 357 Q HA 0.196 4.534 4.340 -0.004 0.000 0.251 357 Q C -1.363 174.700 176.000 0.105 0.000 0.930 357 Q CA -2.046 53.765 55.803 0.015 0.000 0.893 357 Q CB 0.683 29.435 28.738 0.024 0.000 1.215 357 Q HN 0.411 nan 8.270 nan 0.000 0.425 358 P HA -0.201 nan 4.420 nan 0.000 0.216 358 P C -0.082 177.195 177.300 -0.038 0.000 1.150 358 P CA 1.829 64.945 63.100 0.026 0.000 0.843 358 P CB 0.371 32.067 31.700 -0.007 0.000 0.787 359 D N -3.377 116.976 120.400 -0.079 0.000 2.620 359 D HA 0.191 4.829 4.640 -0.004 0.000 0.260 359 D C -0.138 176.059 176.300 -0.172 0.000 1.367 359 D CA -0.512 53.389 54.000 -0.165 0.000 0.805 359 D CB 0.012 40.752 40.800 -0.100 0.000 1.096 359 D HN -0.069 nan 8.370 nan 0.000 0.488 360 T N -0.352 114.128 114.554 -0.123 0.000 2.894 360 T HA 0.547 4.895 4.350 -0.004 0.000 0.309 360 T C -0.846 173.894 174.700 0.067 0.000 1.208 360 T CA -0.543 61.523 62.100 -0.056 0.000 1.016 360 T CB 1.549 70.405 68.868 -0.020 0.000 1.192 360 T HN 0.184 nan 8.240 nan 0.000 0.491 361 V N 1.257 121.219 119.914 0.079 0.000 3.211 361 V HA 0.830 4.948 4.120 -0.004 0.000 0.319 361 V C -0.036 176.097 176.094 0.066 0.000 1.096 361 V CA -0.541 61.850 62.300 0.153 0.000 1.029 361 V CB 1.514 33.407 31.823 0.116 0.000 1.137 361 V HN 0.882 nan 8.190 nan 0.000 0.453 362 T N 3.299 117.880 114.554 0.045 0.000 2.853 362 T HA 0.456 4.804 4.350 -0.004 0.000 0.317 362 T C -2.595 172.115 174.700 0.016 0.000 1.059 362 T CA -0.809 61.302 62.100 0.018 0.000 0.954 362 T CB 0.803 69.672 68.868 0.002 0.000 0.994 362 T HN 0.709 nan 8.240 nan 0.000 0.479 363 P HA 0.035 nan 4.420 nan 0.000 0.264 363 P C 0.720 178.025 177.300 0.008 0.000 1.173 363 P CA 0.223 63.328 63.100 0.008 0.000 0.761 363 P CB 0.509 32.213 31.700 0.005 0.000 0.794 364 S N 1.345 117.048 115.700 0.005 0.000 2.399 364 S HA -0.150 4.318 4.470 -0.004 0.000 0.231 364 S C 1.873 176.478 174.600 0.008 0.000 1.022 364 S CA 1.702 59.906 58.200 0.006 0.000 0.983 364 S CB -0.730 62.469 63.200 -0.001 0.000 0.803 364 S HN 0.700 nan 8.310 nan 0.000 0.480 365 S N 1.053 116.756 115.700 0.004 0.000 2.442 365 S HA -0.052 4.416 4.470 -0.004 0.000 0.236 365 S C 1.462 176.068 174.600 0.009 0.000 1.007 365 S CA 0.635 58.838 58.200 0.005 0.000 0.965 365 S CB -0.214 62.988 63.200 0.002 0.000 0.773 365 S HN 0.355 nan 8.310 nan 0.000 0.504 366 Q N 0.307 120.113 119.800 0.010 0.000 2.319 366 Q HA 0.386 4.723 4.340 -0.004 0.000 0.202 366 Q C 0.105 176.116 176.000 0.019 0.000 0.896 366 Q CA -0.082 55.729 55.803 0.013 0.000 0.942 366 Q CB 0.092 28.836 28.738 0.010 0.000 1.083 366 Q HN 0.493 nan 8.270 nan 0.000 0.510 367 I N 1.607 122.190 120.570 0.021 0.000 2.575 367 I HA 0.097 4.265 4.170 -0.004 0.000 0.285 367 I C 0.290 176.431 176.117 0.041 0.000 1.085 367 I CA 0.121 61.440 61.300 0.031 0.000 1.403 367 I CB 0.556 38.575 38.000 0.032 0.000 1.409 367 I HN -0.178 nan 8.210 nan 0.000 0.557 368 K N 6.696 127.131 120.400 0.059 0.000 2.502 368 K HA 0.391 4.709 4.320 -0.004 0.000 0.254 368 K C -2.519 174.153 176.600 0.120 0.000 0.947 368 K CA -1.656 54.675 56.287 0.073 0.000 0.834 368 K CB 1.826 34.367 32.500 0.069 0.000 1.112 368 K HN 0.228 nan 8.250 nan 0.000 0.427 369 P HA -0.113 nan 4.420 nan 0.000 0.260 369 P C 0.779 178.293 177.300 0.356 0.000 1.172 369 P CA 1.195 64.425 63.100 0.216 0.000 0.760 369 P CB 0.509 32.242 31.700 0.054 0.000 0.773 370 G N 3.701 112.760 108.800 0.431 0.000 2.212 370 G HA2 -0.378 3.580 3.960 -0.004 0.000 0.266 370 G HA3 -0.378 3.580 3.960 -0.004 0.000 0.266 370 G C 0.851 175.909 174.900 0.263 0.000 0.978 370 G CA 0.334 45.585 45.100 0.251 0.000 0.632 370 G HN 0.517 nan 8.290 nan 0.000 0.537 371 M N -2.485 117.267 119.600 0.254 0.000 2.901 371 M HA -0.279 4.198 4.480 -0.004 0.000 0.182 371 M C 2.041 178.424 176.300 0.139 0.000 0.641 371 M CA 2.595 58.013 55.300 0.195 0.000 0.689 371 M CB -2.032 30.724 32.600 0.261 0.000 2.484 371 M HN 2.353 nan 8.290 nan 0.000 0.302 372 G N -0.359 108.516 108.800 0.125 0.000 2.254 372 G HA2 -0.290 3.667 3.960 -0.004 0.000 0.225 372 G HA3 -0.290 3.667 3.960 -0.004 0.000 0.225 372 G C 0.138 175.071 174.900 0.054 0.000 1.003 372 G CA 0.956 46.106 45.100 0.084 0.000 0.622 372 G HN 0.587 nan 8.290 nan 0.000 0.507 373 Q N 0.102 119.936 119.800 0.057 0.000 2.388 373 Q HA 0.520 4.858 4.340 -0.004 0.000 0.607 373 Q C 1.510 177.448 176.000 -0.104 0.000 1.050 373 Q CA 0.550 56.354 55.803 0.001 0.000 0.662 373 Q CB -0.139 28.633 28.738 0.057 0.000 4.101 373 Q HN 0.879 nan 8.270 nan 0.000 0.292 374 L N -0.677 120.402 121.223 -0.240 0.000 3.839 374 L HA -0.332 4.006 4.340 -0.004 0.000 0.416 374 L C 0.029 176.793 176.870 -0.176 0.000 1.195 374 L CA 0.929 55.580 54.840 -0.317 0.000 0.946 374 L CB -2.969 38.804 42.059 -0.477 0.000 1.891 374 L HN 0.789 nan 8.230 nan 0.000 0.963 375 H N 0.000 119.006 119.070 -0.106 0.000 2.539 375 H HA 0.000 4.554 4.556 -0.004 0.000 0.296 375 H CA 0.000 56.012 56.048 -0.061 0.000 1.023 375 H CB 0.000 29.741 29.762 -0.034 0.000 1.292 375 H HN 0.000 nan 8.280 nan 0.000 0.496