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 3owv_1_B DATA FIRST_RESID 43 DATA SEQUENCE KQASEAPSQA LAESVLTDAV KSQIKGSLEW NGSGAFIVNG NKTNLDAKVS DATA SEQUENCE SKPYADNKTK TVGKETVPTV ANALLSKATR QYKXXXXXXX XSTSWTPPGW DATA SEQUENCE HQVKNLKGSY THAVDRGALL GYALIGGLDG FDASTSNPKN IAVQTAWANQ DATA SEQUENCE AQAEYSTGQN YYESKVRKAL DQNKRVRYRV TLYYASNEDL VPSASQIEAK DATA SEQUENCE SSDGELEFNV LVPNVQKGLQ LDYRTGEVTV TQ 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 43 K HA 0.000 nan 4.320 nan 0.000 0.191 43 K C 0.000 176.586 176.600 -0.024 0.000 0.988 43 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 43 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 44 Q N -0.496 119.290 119.800 -0.022 0.000 2.217 44 Q HA 0.738 5.079 4.340 0.001 0.000 0.217 44 Q C 2.141 178.295 176.000 0.256 0.000 0.844 44 Q CA 1.296 57.187 55.803 0.146 0.000 0.957 44 Q CB 0.458 29.408 28.738 0.353 0.000 1.127 44 Q HN 1.237 nan 8.270 nan 0.000 0.503 45 A N 1.141 124.041 122.820 0.134 0.000 2.119 45 A HA 0.011 4.331 4.320 0.001 0.000 0.217 45 A C 2.404 180.051 177.584 0.106 0.000 1.153 45 A CA 1.756 53.898 52.037 0.175 0.000 0.692 45 A CB -0.374 18.658 19.000 0.054 0.000 0.799 45 A HN 0.905 nan 8.150 nan 0.000 0.458 46 S N -0.138 115.602 115.700 0.068 0.000 2.522 46 S HA -0.065 4.405 4.470 0.001 0.000 0.227 46 S C 1.285 175.909 174.600 0.041 0.000 0.986 46 S CA 0.903 59.125 58.200 0.037 0.000 0.929 46 S CB -0.257 62.953 63.200 0.016 0.000 0.769 46 S HN 0.709 nan 8.310 nan 0.000 0.529 47 E N 1.770 122.021 120.200 0.084 0.000 2.158 47 E HA 0.224 4.575 4.350 0.001 0.000 0.191 47 E C 1.058 177.697 176.600 0.065 0.000 0.982 47 E CA 0.450 56.913 56.400 0.106 0.000 0.823 47 E CB -0.183 29.617 29.700 0.166 0.000 0.766 47 E HN 0.665 nan 8.360 nan 0.000 0.468 48 A N 3.235 126.079 122.820 0.041 0.000 2.483 48 A HA 0.158 4.479 4.320 0.001 0.000 0.238 48 A C -2.066 175.333 177.584 -0.309 0.000 1.070 48 A CA -1.105 50.830 52.037 -0.169 0.000 0.770 48 A CB -0.236 18.769 19.000 0.009 0.000 1.008 48 A HN -0.045 nan 8.150 nan 0.000 0.497 49 P HA 0.144 nan 4.420 nan 0.000 0.272 49 P C 0.116 177.324 177.300 -0.154 0.000 1.223 49 P CA -0.080 62.784 63.100 -0.394 0.000 0.784 49 P CB 0.759 32.122 31.700 -0.561 0.000 0.923 50 S N 0.836 116.454 115.700 -0.137 0.000 2.589 50 S HA -0.022 4.449 4.470 0.001 0.000 0.265 50 S C 1.468 175.878 174.600 -0.316 0.000 1.342 50 S CA -0.205 57.917 58.200 -0.130 0.000 1.005 50 S CB 0.463 63.586 63.200 -0.128 0.000 0.909 50 S HN 0.628 nan 8.310 nan 0.000 0.555 51 Q N 1.253 120.705 119.800 -0.580 0.000 2.124 51 Q HA -0.131 4.210 4.340 0.001 0.000 0.202 51 Q C 2.142 177.780 176.000 -0.604 0.000 0.977 51 Q CA 1.580 56.629 55.803 -1.257 0.000 0.850 51 Q CB -0.757 27.136 28.738 -1.407 0.000 0.901 51 Q HN 0.936 nan 8.270 nan 0.000 0.429 52 A N 0.724 123.333 122.820 -0.352 0.000 1.877 52 A HA -0.175 4.145 4.320 0.001 0.000 0.216 52 A C 1.984 179.484 177.584 -0.140 0.000 1.186 52 A CA 1.396 53.312 52.037 -0.203 0.000 0.620 52 A CB -0.795 18.117 19.000 -0.145 0.000 0.822 52 A HN 0.499 nan 8.150 nan 0.000 0.443 53 L N -0.262 120.878 121.223 -0.138 0.000 2.046 53 L HA -0.026 4.315 4.340 0.001 0.000 0.208 53 L C 2.653 179.500 176.870 -0.038 0.000 1.077 53 L CA 2.168 56.959 54.840 -0.081 0.000 0.747 53 L CB -0.797 41.204 42.059 -0.097 0.000 0.896 53 L HN 0.341 nan 8.230 nan 0.000 0.432 54 A N -0.709 122.072 122.820 -0.065 0.000 1.902 54 A HA -0.210 4.111 4.320 0.001 0.000 0.217 54 A C 2.101 179.858 177.584 0.287 0.000 1.181 54 A CA 1.820 53.922 52.037 0.108 0.000 0.623 54 A CB -0.614 18.419 19.000 0.055 0.000 0.818 54 A HN 0.637 nan 8.150 nan 0.000 0.443 55 E N 0.478 120.778 120.200 0.167 0.000 2.427 55 E HA -0.077 4.274 4.350 0.001 0.000 0.196 55 E C 2.041 178.625 176.600 -0.027 0.000 1.028 55 E CA 0.724 57.166 56.400 0.070 0.000 0.864 55 E CB -0.138 29.552 29.700 -0.016 0.000 0.813 55 E HN 0.807 nan 8.360 nan 0.000 0.514 56 S N 0.902 116.597 115.700 -0.007 0.000 2.419 56 S HA -0.139 4.332 4.470 0.001 0.000 0.233 56 S C 2.206 176.793 174.600 -0.022 0.000 1.016 56 S CA 1.179 59.372 58.200 -0.012 0.000 0.974 56 S CB -0.552 62.656 63.200 0.014 0.000 0.786 56 S HN 0.260 nan 8.310 nan 0.000 0.492 57 V N -1.100 118.793 119.914 -0.035 0.000 3.406 57 V HA 0.387 4.508 4.120 0.001 0.000 0.263 57 V C 1.118 177.120 176.094 -0.153 0.000 1.172 57 V CA 0.301 62.526 62.300 -0.125 0.000 1.140 57 V CB -0.979 30.736 31.823 -0.180 0.000 0.784 57 V HN 0.489 nan 8.190 nan 0.000 0.467 58 L N 3.569 124.699 121.223 -0.156 0.000 2.727 58 L HA 0.238 4.579 4.340 0.001 0.000 0.237 58 L C 1.156 177.930 176.870 -0.159 0.000 1.370 58 L CA 0.097 54.809 54.840 -0.214 0.000 1.248 58 L CB -0.970 40.889 42.059 -0.333 0.000 1.556 58 L HN 0.520 nan 8.230 nan 0.000 0.420 59 T N -5.016 109.464 114.554 -0.122 0.000 2.726 59 T HA 0.029 4.380 4.350 0.001 0.000 0.294 59 T C 1.011 175.658 174.700 -0.089 0.000 1.013 59 T CA -0.618 61.430 62.100 -0.086 0.000 0.996 59 T CB 1.237 70.070 68.868 -0.058 0.000 1.016 59 T HN 0.180 nan 8.240 nan 0.000 0.529 60 D N 0.658 121.019 120.400 -0.065 0.000 2.144 60 D HA -0.040 4.601 4.640 0.001 0.000 0.199 60 D C 2.325 178.592 176.300 -0.055 0.000 0.984 60 D CA 1.586 55.550 54.000 -0.061 0.000 0.834 60 D CB -0.790 39.985 40.800 -0.042 0.000 0.955 60 D HN 0.741 nan 8.370 nan 0.000 0.465 61 A N 0.372 123.169 122.820 -0.039 0.000 2.019 61 A HA -0.098 4.223 4.320 0.001 0.000 0.219 61 A C 2.448 180.013 177.584 -0.031 0.000 1.164 61 A CA 0.961 52.986 52.037 -0.020 0.000 0.644 61 A CB -0.358 18.643 19.000 0.002 0.000 0.805 61 A HN 0.155 nan 8.150 nan 0.000 0.449 62 V N -0.235 119.636 119.914 -0.072 0.000 2.379 62 V HA -0.158 3.963 4.120 0.001 0.000 0.243 62 V C 2.320 178.292 176.094 -0.204 0.000 1.035 62 V CA 1.944 64.171 62.300 -0.121 0.000 1.035 62 V CB -0.550 31.180 31.823 -0.154 0.000 0.673 62 V HN 0.491 nan 8.190 nan 0.000 0.457 63 K N 0.255 120.544 120.400 -0.186 0.000 2.152 63 K HA -0.172 4.149 4.320 0.001 0.000 0.206 63 K C 2.378 178.887 176.600 -0.152 0.000 1.048 63 K CA 1.609 57.778 56.287 -0.197 0.000 0.933 63 K CB -0.354 32.049 32.500 -0.162 0.000 0.721 63 K HN 0.389 nan 8.250 nan 0.000 0.447 64 S N 1.029 116.668 115.700 -0.101 0.000 2.442 64 S HA -0.145 4.326 4.470 0.001 0.000 0.236 64 S C 1.667 176.237 174.600 -0.050 0.000 1.007 64 S CA 1.139 59.303 58.200 -0.062 0.000 0.965 64 S CB -0.006 63.174 63.200 -0.033 0.000 0.773 64 S HN 0.299 nan 8.310 nan 0.000 0.504 65 Q N -0.297 119.459 119.800 -0.074 0.000 2.398 65 Q HA 0.278 4.619 4.340 0.001 0.000 0.204 65 Q C -0.089 175.870 176.000 -0.068 0.000 0.932 65 Q CA 0.334 56.132 55.803 -0.008 0.000 0.916 65 Q CB 0.355 29.160 28.738 0.112 0.000 1.024 65 Q HN 0.540 nan 8.270 nan 0.000 0.504 66 I N 1.615 122.047 120.570 -0.229 0.000 2.331 66 I HA 0.220 4.391 4.170 0.001 0.000 0.292 66 I C 0.194 176.254 176.117 -0.096 0.000 0.998 66 I CA -0.507 60.656 61.300 -0.228 0.000 1.267 66 I CB 1.242 39.019 38.000 -0.372 0.000 1.386 66 I HN -0.123 nan 8.210 nan 0.000 0.476 67 K N 5.033 125.414 120.400 -0.032 0.000 2.267 67 K HA 0.724 5.045 4.320 0.001 0.000 0.282 67 K C 0.117 176.708 176.600 -0.015 0.000 1.078 67 K CA 0.080 56.359 56.287 -0.013 0.000 0.903 67 K CB 0.774 33.282 32.500 0.012 0.000 1.111 67 K HN 1.107 nan 8.250 nan 0.000 0.475 68 G N 0.641 109.428 108.800 -0.022 0.000 2.375 68 G HA2 0.307 4.268 3.960 0.001 0.000 0.663 68 G HA3 0.307 4.268 3.960 0.001 0.000 0.663 68 G C -0.115 174.772 174.900 -0.021 0.000 1.391 68 G CA -0.262 44.831 45.100 -0.012 0.000 0.949 68 G HN 1.585 nan 8.290 nan 0.000 0.646 69 S N -0.597 115.100 115.700 -0.004 0.000 2.584 69 S HA 0.718 5.188 4.470 0.001 0.000 0.270 69 S C 0.211 174.815 174.600 0.006 0.000 1.346 69 S CA -0.321 57.878 58.200 -0.001 0.000 1.018 69 S CB 1.147 64.358 63.200 0.017 0.000 0.899 69 S HN 1.045 nan 8.310 nan 0.000 0.542 70 L N 0.980 122.206 121.223 0.006 0.000 2.381 70 L HA 0.600 4.941 4.340 0.001 0.000 0.274 70 L C -0.309 176.635 176.870 0.124 0.000 0.988 70 L CA -0.317 54.542 54.840 0.031 0.000 0.824 70 L CB 1.857 43.852 42.059 -0.107 0.000 1.263 70 L HN 0.877 nan 8.230 nan 0.000 0.410 71 E N 3.707 124.052 120.200 0.241 0.000 2.263 71 E HA 0.131 4.482 4.350 0.001 0.000 0.268 71 E C -1.281 175.589 176.600 0.449 0.000 0.884 71 E CA -0.726 55.853 56.400 0.298 0.000 0.766 71 E CB 1.833 31.639 29.700 0.176 0.000 1.196 71 E HN 0.620 nan 8.360 nan 0.000 0.416 72 W N 6.602 128.072 121.300 0.283 0.000 2.385 72 W HA -0.035 4.625 4.660 0.001 0.000 0.336 72 W C 0.217 176.726 176.519 -0.017 0.000 1.351 72 W CA 0.202 57.588 57.345 0.069 0.000 1.295 72 W CB 0.602 30.102 29.460 0.067 0.000 1.239 72 W HN 0.706 nan 8.180 nan 0.000 0.565 73 N N 4.267 122.604 118.700 -0.604 0.000 2.268 73 N HA 0.044 4.785 4.740 0.001 0.000 0.204 73 N C 1.276 176.259 175.510 -0.877 0.000 1.124 73 N CA 0.493 53.207 53.050 -0.560 0.000 0.838 73 N CB -0.054 38.223 38.487 -0.349 0.000 0.994 73 N HN 0.747 nan 8.380 nan 0.000 0.489 74 G N -0.753 106.973 108.800 -1.790 0.000 2.175 74 G HA2 -0.293 3.667 3.960 0.001 0.000 0.265 74 G HA3 -0.293 3.667 3.960 0.001 0.000 0.265 74 G C 0.410 174.807 174.900 -0.837 0.000 0.979 74 G CA 0.674 45.018 45.100 -1.259 0.000 0.663 74 G HN 0.459 nan 8.290 nan 0.000 0.533 75 S N -1.072 114.031 115.700 -0.995 0.000 2.937 75 S HA 0.500 4.970 4.470 0.001 0.000 0.252 75 S C 1.577 175.990 174.600 -0.313 0.000 1.022 75 S CA 1.047 58.964 58.200 -0.471 0.000 1.079 75 S CB 0.801 63.781 63.200 -0.367 0.000 1.035 75 S HN 2.069 nan 8.310 nan 0.000 0.594 76 G N 1.171 109.626 108.800 -0.575 0.000 2.253 76 G HA2 -0.041 3.920 3.960 0.001 0.000 0.209 76 G HA3 -0.041 3.920 3.960 0.001 0.000 0.209 76 G C 0.119 175.051 174.900 0.052 0.000 0.997 76 G CA -0.058 45.018 45.100 -0.041 0.000 0.640 76 G HN 0.863 nan 8.290 nan 0.000 0.496 77 A N -0.632 122.049 122.820 -0.232 0.000 2.389 77 A HA 0.958 5.279 4.320 0.001 0.000 0.293 77 A C -1.054 176.244 177.584 -0.476 0.000 1.186 77 A CA -0.779 51.162 52.037 -0.161 0.000 0.828 77 A CB 1.065 20.125 19.000 0.100 0.000 1.369 77 A HN 0.689 nan 8.150 nan 0.000 0.446 78 F N -0.428 119.601 119.950 0.131 0.000 2.532 78 F HA 0.554 5.082 4.527 0.001 0.000 0.321 78 F C 0.024 175.849 175.800 0.042 0.000 1.089 78 F CA -0.399 57.669 58.000 0.113 0.000 0.926 78 F CB 1.739 40.815 39.000 0.128 0.000 1.168 78 F HN 0.290 nan 8.300 nan 0.000 0.459 79 I N 3.440 124.137 120.570 0.212 0.000 2.371 79 I HA 0.312 4.483 4.170 0.001 0.000 0.290 79 I C -0.619 175.576 176.117 0.131 0.000 1.028 79 I CA -0.667 60.710 61.300 0.129 0.000 1.345 79 I CB 1.015 39.074 38.000 0.099 0.000 1.407 79 I HN 0.208 nan 8.210 nan 0.000 0.501 80 V N 6.007 125.978 119.914 0.096 0.000 2.427 80 V HA 0.217 4.338 4.120 0.001 0.000 0.286 80 V C 0.555 176.682 176.094 0.055 0.000 1.034 80 V CA -0.602 61.737 62.300 0.066 0.000 0.893 80 V CB 1.245 33.099 31.823 0.050 0.000 0.982 80 V HN 0.959 nan 8.190 nan 0.000 0.452 81 N N 3.620 122.343 118.700 0.039 0.000 2.716 81 N HA -0.203 4.537 4.740 0.001 0.000 0.250 81 N C 0.955 176.490 175.510 0.043 0.000 1.033 81 N CA 1.573 54.643 53.050 0.033 0.000 0.727 81 N CB -1.025 37.478 38.487 0.027 0.000 0.950 81 N HN 1.679 nan 8.380 nan 0.000 0.541 82 G N 0.308 109.139 108.800 0.052 0.000 2.225 82 G HA2 -0.393 3.568 3.960 0.001 0.000 0.267 82 G HA3 -0.393 3.568 3.960 0.001 0.000 0.267 82 G C 0.601 175.541 174.900 0.066 0.000 1.024 82 G CA 1.054 46.188 45.100 0.056 0.000 0.784 82 G HN 1.370 nan 8.290 nan 0.000 0.507 83 N N -2.307 116.440 118.700 0.079 0.000 2.850 83 N HA -0.168 4.573 4.740 0.001 0.000 0.249 83 N C 0.181 175.747 175.510 0.093 0.000 1.060 83 N CA 1.883 54.998 53.050 0.107 0.000 0.825 83 N CB -0.413 38.149 38.487 0.124 0.000 1.132 83 N HN 0.660 nan 8.380 nan 0.000 0.564 84 K N 0.044 120.481 120.400 0.061 0.000 2.207 84 K HA 0.597 4.917 4.320 0.001 0.000 0.255 84 K C -0.017 176.596 176.600 0.023 0.000 0.941 84 K CA -0.383 55.927 56.287 0.039 0.000 0.825 84 K CB 1.793 34.312 32.500 0.031 0.000 1.119 84 K HN 0.173 nan 8.250 nan 0.000 0.430 85 T N 0.157 114.712 114.554 0.002 0.000 2.893 85 T HA 0.242 4.593 4.350 0.001 0.000 0.291 85 T C 0.467 175.160 174.700 -0.012 0.000 1.028 85 T CA -0.730 61.363 62.100 -0.012 0.000 0.995 85 T CB 0.644 69.485 68.868 -0.045 0.000 1.051 85 T HN 0.580 nan 8.240 nan 0.000 0.470 86 N N 3.856 122.552 118.700 -0.007 0.000 2.461 86 N HA 0.108 4.848 4.740 0.001 0.000 0.188 86 N C 0.408 175.914 175.510 -0.006 0.000 1.134 86 N CA -0.049 52.999 53.050 -0.003 0.000 0.878 86 N CB -0.578 37.910 38.487 0.003 0.000 0.972 86 N HN 0.547 nan 8.380 nan 0.000 0.456 87 L N 0.556 121.769 121.223 -0.017 0.000 2.559 87 L HA -0.023 4.318 4.340 0.001 0.000 0.282 87 L C 0.252 177.117 176.870 -0.008 0.000 1.232 87 L CA 0.223 55.054 54.840 -0.015 0.000 0.885 87 L CB 0.129 42.167 42.059 -0.035 0.000 1.131 87 L HN 0.202 nan 8.230 nan 0.000 0.498 88 D N 2.513 122.916 120.400 0.006 0.000 2.428 88 D HA 0.329 4.970 4.640 0.001 0.000 0.221 88 D C 0.382 176.690 176.300 0.014 0.000 1.123 88 D CA -0.305 53.700 54.000 0.009 0.000 0.869 88 D CB 1.625 42.434 40.800 0.014 0.000 1.032 88 D HN 0.523 nan 8.370 nan 0.000 0.506 89 A N 4.153 126.974 122.820 0.002 0.000 2.345 89 A HA 0.090 4.411 4.320 0.001 0.000 0.225 89 A C 1.476 179.063 177.584 0.005 0.000 1.243 89 A CA 0.001 52.038 52.037 0.001 0.000 0.875 89 A CB 0.032 19.021 19.000 -0.017 0.000 0.929 89 A HN 0.488 nan 8.150 nan 0.000 0.502 90 K N 0.406 120.810 120.400 0.008 0.000 2.404 90 K HA 0.132 4.453 4.320 0.001 0.000 0.194 90 K C 0.448 177.055 176.600 0.012 0.000 1.023 90 K CA 0.147 56.438 56.287 0.007 0.000 1.094 90 K CB 0.193 32.696 32.500 0.004 0.000 0.841 90 K HN 0.499 nan 8.250 nan 0.000 0.523 91 V N -0.354 119.573 119.914 0.021 0.000 2.963 91 V HA 0.014 4.134 4.120 0.001 0.000 0.306 91 V C 1.069 177.178 176.094 0.025 0.000 1.077 91 V CA -0.030 62.285 62.300 0.024 0.000 1.124 91 V CB 1.594 33.440 31.823 0.039 0.000 0.987 91 V HN 0.195 nan 8.190 nan 0.000 0.487 92 S N 0.461 116.172 115.700 0.018 0.000 2.577 92 S HA 0.191 4.662 4.470 0.001 0.000 0.219 92 S C 0.758 175.371 174.600 0.023 0.000 0.962 92 S CA -0.006 58.203 58.200 0.016 0.000 0.921 92 S CB -0.533 62.672 63.200 0.008 0.000 0.789 92 S HN 0.855 nan 8.310 nan 0.000 0.497 93 S N 3.211 118.932 115.700 0.034 0.000 2.566 93 S HA 0.142 4.613 4.470 0.001 0.000 0.280 93 S C 0.426 175.069 174.600 0.073 0.000 1.343 93 S CA -0.402 57.823 58.200 0.041 0.000 1.036 93 S CB 0.257 63.485 63.200 0.046 0.000 0.866 93 S HN 0.756 nan 8.310 nan 0.000 0.526 94 K N 1.223 121.663 120.400 0.067 0.000 2.202 94 K HA 0.343 4.664 4.320 0.001 0.000 0.264 94 K C -2.977 173.710 176.600 0.145 0.000 1.010 94 K CA -1.565 54.766 56.287 0.074 0.000 0.940 94 K CB -0.490 32.041 32.500 0.050 0.000 0.983 94 K HN 0.153 nan 8.250 nan 0.000 0.475 95 P HA -0.064 nan 4.420 nan 0.000 0.266 95 P C -1.429 175.950 177.300 0.132 0.000 1.193 95 P CA 0.395 63.524 63.100 0.049 0.000 0.770 95 P CB 0.035 31.720 31.700 -0.026 0.000 0.836 96 Y N -0.105 120.161 120.300 -0.057 0.000 2.689 96 Y HA 0.807 5.357 4.550 0.001 0.000 0.333 96 Y C -1.851 173.986 175.900 -0.106 0.000 1.208 96 Y CA -1.784 56.281 58.100 -0.058 0.000 1.055 96 Y CB 0.627 39.071 38.460 -0.027 0.000 1.304 96 Y HN 0.490 nan 8.280 nan 0.000 0.455 97 A N 1.578 124.372 122.820 -0.043 0.000 2.427 97 A HA 0.615 4.936 4.320 0.001 0.000 0.298 97 A C -2.217 175.429 177.584 0.103 0.000 1.036 97 A CA -0.361 51.551 52.037 -0.209 0.000 0.701 97 A CB 1.598 20.178 19.000 -0.699 0.000 1.250 97 A HN 0.862 nan 8.150 nan 0.000 0.412 98 D N 0.944 121.424 120.400 0.134 0.000 2.896 98 D HA 0.500 5.141 4.640 0.001 0.000 0.241 98 D C -0.987 175.410 176.300 0.162 0.000 1.188 98 D CA -0.136 53.980 54.000 0.194 0.000 0.879 98 D CB 1.076 42.004 40.800 0.214 0.000 1.553 98 D HN 0.490 nan 8.370 nan 0.000 0.515 99 N N 2.793 121.602 118.700 0.180 0.000 2.417 99 N HA 0.357 5.098 4.740 0.001 0.000 0.274 99 N C -0.852 174.719 175.510 0.102 0.000 0.987 99 N CA -0.885 52.255 53.050 0.151 0.000 0.912 99 N CB 1.203 39.800 38.487 0.183 0.000 1.177 99 N HN 0.114 nan 8.380 nan 0.000 0.490 100 K N 1.129 121.577 120.400 0.079 0.000 2.156 100 K HA 0.590 4.910 4.320 0.001 0.000 0.250 100 K C 0.005 176.639 176.600 0.056 0.000 0.955 100 K CA -0.481 55.840 56.287 0.057 0.000 0.855 100 K CB 1.670 34.195 32.500 0.043 0.000 1.101 100 K HN 0.704 nan 8.250 nan 0.000 0.434 101 T N -1.846 112.733 114.554 0.041 0.000 2.804 101 T HA 0.731 5.082 4.350 0.001 0.000 0.290 101 T C -0.714 173.991 174.700 0.009 0.000 1.099 101 T CA -0.908 61.213 62.100 0.036 0.000 1.011 101 T CB 2.216 71.107 68.868 0.039 0.000 1.291 101 T HN 0.579 nan 8.240 nan 0.000 0.523 102 K N -0.738 119.654 120.400 -0.013 0.000 2.522 102 K HA 0.665 4.986 4.320 0.001 0.000 0.275 102 K C -1.334 175.238 176.600 -0.047 0.000 1.006 102 K CA -0.914 55.349 56.287 -0.039 0.000 0.890 102 K CB 1.597 34.053 32.500 -0.074 0.000 1.475 102 K HN 0.511 nan 8.250 nan 0.000 0.441 103 T N 1.094 115.622 114.554 -0.044 0.000 2.845 103 T HA 0.387 4.738 4.350 0.001 0.000 0.288 103 T C -0.871 173.795 174.700 -0.056 0.000 0.980 103 T CA -0.545 61.534 62.100 -0.034 0.000 1.071 103 T CB 0.967 69.825 68.868 -0.018 0.000 0.941 103 T HN 0.340 nan 8.240 nan 0.000 0.487 104 V N 3.527 123.414 119.914 -0.044 0.000 2.454 104 V HA 0.589 4.710 4.120 0.001 0.000 0.267 104 V C 0.887 176.976 176.094 -0.008 0.000 0.993 104 V CA -0.032 62.240 62.300 -0.046 0.000 0.836 104 V CB 0.226 32.004 31.823 -0.076 0.000 1.055 104 V HN 1.268 nan 8.190 nan 0.000 0.452 105 G N 4.991 113.789 108.800 -0.003 0.000 2.556 105 G HA2 -0.333 3.628 3.960 0.001 0.000 0.283 105 G HA3 -0.333 3.628 3.960 0.001 0.000 0.283 105 G C 0.860 175.768 174.900 0.013 0.000 1.177 105 G CA 0.721 45.826 45.100 0.010 0.000 0.978 105 G HN 0.939 nan 8.290 nan 0.000 0.554 106 K N 1.044 121.457 120.400 0.022 0.000 2.459 106 K HA 0.259 4.579 4.320 0.001 0.000 0.193 106 K C 0.406 177.027 176.600 0.035 0.000 1.030 106 K CA 1.070 57.372 56.287 0.026 0.000 1.026 106 K CB 0.201 32.719 32.500 0.029 0.000 0.809 106 K HN 0.467 nan 8.250 nan 0.000 0.504 107 E N 1.258 121.480 120.200 0.037 0.000 2.232 107 E HA 0.244 4.595 4.350 0.001 0.000 0.265 107 E C -0.732 175.891 176.600 0.039 0.000 1.001 107 E CA -0.563 55.868 56.400 0.052 0.000 0.870 107 E CB 1.810 31.549 29.700 0.065 0.000 1.175 107 E HN -0.063 nan 8.360 nan 0.000 0.407 108 T N 0.805 115.395 114.554 0.060 0.000 2.840 108 T HA 0.447 4.798 4.350 0.001 0.000 0.287 108 T C -0.324 174.421 174.700 0.076 0.000 0.991 108 T CA -0.691 61.436 62.100 0.045 0.000 0.964 108 T CB 0.985 69.879 68.868 0.043 0.000 0.954 108 T HN 0.339 nan 8.240 nan 0.000 0.438 109 V N 1.766 121.705 119.914 0.043 0.000 2.864 109 V HA 0.862 4.983 4.120 0.001 0.000 0.314 109 V C -2.806 173.352 176.094 0.106 0.000 1.073 109 V CA -3.166 59.192 62.300 0.097 0.000 0.956 109 V CB 1.934 33.798 31.823 0.068 0.000 1.023 109 V HN 0.551 nan 8.190 nan 0.000 0.435 110 P HA 0.294 nan 4.420 nan 0.000 0.275 110 P C 0.041 177.464 177.300 0.205 0.000 1.228 110 P CA 0.362 63.560 63.100 0.164 0.000 0.786 110 P CB 1.576 33.379 31.700 0.173 0.000 0.927 111 T N -0.545 114.087 114.554 0.130 0.000 3.272 111 T HA 0.215 4.566 4.350 0.001 0.000 0.247 111 T C 0.519 175.233 174.700 0.023 0.000 0.990 111 T CA 0.137 62.307 62.100 0.117 0.000 1.213 111 T CB -0.184 68.720 68.868 0.060 0.000 1.124 111 T HN 0.211 nan 8.240 nan 0.000 0.401 112 V N 1.695 121.617 119.914 0.013 0.000 2.638 112 V HA 0.829 4.949 4.120 0.001 0.000 0.306 112 V C -0.725 175.378 176.094 0.015 0.000 1.052 112 V CA -1.086 61.203 62.300 -0.018 0.000 0.885 112 V CB 1.406 33.210 31.823 -0.032 0.000 0.999 112 V HN 0.875 nan 8.190 nan 0.000 0.424 113 A N 4.212 127.032 122.820 0.000 0.000 2.342 113 A HA 0.847 5.168 4.320 0.001 0.000 0.323 113 A C -0.551 177.026 177.584 -0.012 0.000 1.125 113 A CA -0.668 51.386 52.037 0.027 0.000 0.785 113 A CB 0.967 19.999 19.000 0.054 0.000 1.221 113 A HN 0.752 nan 8.150 nan 0.000 0.463 114 N N 0.024 118.736 118.700 0.020 0.000 2.240 114 N HA 0.801 5.541 4.740 0.001 0.000 0.302 114 N C -0.853 174.597 175.510 -0.100 0.000 1.106 114 N CA -0.038 53.016 53.050 0.006 0.000 0.778 114 N CB 2.368 40.923 38.487 0.112 0.000 1.431 114 N HN 1.007 nan 8.380 nan 0.000 0.479 115 A N 0.777 123.445 122.820 -0.253 0.000 2.601 115 A HA 0.571 4.892 4.320 0.001 0.000 0.291 115 A C -2.100 175.109 177.584 -0.626 0.000 1.075 115 A CA -0.539 51.123 52.037 -0.626 0.000 0.671 115 A CB 1.258 20.053 19.000 -0.342 0.000 1.277 115 A HN 0.454 nan 8.150 nan 0.000 0.417 116 L N 1.478 122.202 121.223 -0.833 0.000 2.342 116 L HA 0.710 5.051 4.340 0.001 0.000 0.276 116 L C -1.277 175.421 176.870 -0.286 0.000 0.997 116 L CA -0.203 54.402 54.840 -0.391 0.000 0.838 116 L CB 0.727 42.668 42.059 -0.196 0.000 1.224 116 L HN 0.629 nan 8.230 nan 0.000 0.416 117 L N 3.906 125.001 121.223 -0.213 0.000 2.375 117 L HA 0.879 5.219 4.340 0.001 0.000 0.268 117 L C 0.282 177.069 176.870 -0.138 0.000 1.058 117 L CA -0.410 54.309 54.840 -0.200 0.000 0.803 117 L CB 1.753 43.661 42.059 -0.251 0.000 1.212 117 L HN 0.797 nan 8.230 nan 0.000 0.451 118 S N -0.666 114.960 115.700 -0.124 0.000 2.643 118 S HA 0.259 4.730 4.470 0.001 0.000 0.270 118 S C 0.189 174.738 174.600 -0.085 0.000 1.166 118 S CA -0.893 57.255 58.200 -0.087 0.000 0.815 118 S CB 1.663 64.826 63.200 -0.062 0.000 1.139 118 S HN 0.646 nan 8.310 nan 0.000 0.472 119 K N 0.085 120.447 120.400 -0.064 0.000 2.211 119 K HA -0.072 4.248 4.320 0.001 0.000 0.204 119 K C 1.864 178.431 176.600 -0.055 0.000 1.047 119 K CA 1.539 57.793 56.287 -0.056 0.000 0.935 119 K CB -0.741 31.735 32.500 -0.040 0.000 0.728 119 K HN 0.707 nan 8.250 nan 0.000 0.452 120 A N 0.387 123.176 122.820 -0.051 0.000 2.119 120 A HA -0.065 4.256 4.320 0.001 0.000 0.216 120 A C 1.885 179.435 177.584 -0.057 0.000 1.152 120 A CA 1.553 53.564 52.037 -0.044 0.000 0.708 120 A CB -0.463 18.518 19.000 -0.031 0.000 0.805 120 A HN 0.565 nan 8.150 nan 0.000 0.460 121 T N -2.754 111.750 114.554 -0.082 0.000 3.081 121 T HA 0.204 4.555 4.350 0.001 0.000 0.250 121 T C 0.897 175.520 174.700 -0.129 0.000 1.100 121 T CA -0.386 61.651 62.100 -0.105 0.000 1.038 121 T CB -0.167 68.616 68.868 -0.143 0.000 0.962 121 T HN 0.385 nan 8.240 nan 0.000 0.516 122 R N 1.123 121.551 120.500 -0.119 0.000 2.738 122 R HA 0.476 4.817 4.340 0.001 0.000 0.268 122 R C -0.320 175.891 176.300 -0.149 0.000 1.062 122 R CA -0.152 55.867 56.100 -0.136 0.000 1.158 122 R CB 0.239 30.480 30.300 -0.097 0.000 1.046 122 R HN 0.258 nan 8.270 nan 0.000 0.493 123 Q N 0.960 120.631 119.800 -0.215 0.000 2.345 123 Q HA 0.149 4.490 4.340 0.001 0.000 0.275 123 Q C -1.778 174.133 176.000 -0.148 0.000 1.063 123 Q CA -0.788 54.863 55.803 -0.253 0.000 0.819 123 Q CB 1.054 29.413 28.738 -0.633 0.000 1.356 123 Q HN 0.465 nan 8.270 nan 0.000 0.418 124 Y N 2.204 122.441 120.300 -0.105 0.000 2.712 124 Y HA 0.303 4.854 4.550 0.001 0.000 0.333 124 Y C 0.687 176.639 175.900 0.086 0.000 1.225 124 Y CA 1.393 59.489 58.100 -0.007 0.000 1.499 124 Y CB 0.107 38.584 38.460 0.029 0.000 1.288 124 Y HN 0.733 nan 8.280 nan 0.000 0.575 135 T N 0.397 114.922 114.554 -0.048 0.000 3.132 135 T HA 0.497 4.847 4.350 0.001 0.000 0.274 135 T C 0.255 174.928 174.700 -0.045 0.000 1.011 135 T CA -0.087 61.986 62.100 -0.044 0.000 0.899 135 T CB 0.578 69.431 68.868 -0.025 0.000 1.089 135 T HN 0.195 nan 8.240 nan 0.000 0.543 136 S N 1.875 117.535 115.700 -0.067 0.000 2.580 136 S HA 0.366 4.836 4.470 0.001 0.000 0.274 136 S C -0.255 174.306 174.600 -0.065 0.000 1.329 136 S CA -1.002 57.172 58.200 -0.043 0.000 1.036 136 S CB 0.320 63.483 63.200 -0.062 0.000 0.919 136 S HN 0.631 nan 8.310 nan 0.000 0.515 137 W N 3.505 124.693 121.300 -0.187 0.000 2.187 137 W HA 0.259 4.920 4.660 0.002 0.000 0.348 137 W C 0.259 176.581 176.519 -0.328 0.000 1.282 137 W CA 0.126 57.348 57.345 -0.205 0.000 1.271 137 W CB 0.228 29.602 29.460 -0.143 0.000 1.170 137 W HN 0.608 nan 8.180 nan 0.000 0.583 138 T N 4.765 118.501 114.554 -1.362 0.000 2.876 138 T HA 0.542 4.893 4.350 0.001 0.000 0.289 138 T C -2.448 171.153 174.700 -1.832 0.000 1.014 138 T CA -2.059 59.097 62.100 -1.573 0.000 0.986 138 T CB 1.752 69.734 68.868 -1.477 0.000 1.021 138 T HN 0.408 nan 8.240 nan 0.000 0.458 139 P HA 0.336 nan 4.420 nan 0.000 0.274 139 P C -2.744 174.445 177.300 -0.185 0.000 1.256 139 P CA -1.557 61.141 63.100 -0.670 0.000 0.795 139 P CB -0.827 30.779 31.700 -0.157 0.000 1.038 140 P HA 0.054 nan 4.420 nan 0.000 0.264 140 P C 1.000 178.382 177.300 0.136 0.000 1.183 140 P CA 1.502 64.651 63.100 0.082 0.000 0.763 140 P CB -0.320 31.457 31.700 0.128 0.000 0.807 141 G N 1.779 110.666 108.800 0.146 0.000 2.176 141 G HA2 -0.215 3.746 3.960 0.001 0.000 0.253 141 G HA3 -0.215 3.746 3.960 0.001 0.000 0.253 141 G C -0.117 174.946 174.900 0.271 0.000 0.979 141 G CA -0.548 44.682 45.100 0.217 0.000 0.641 141 G HN 0.600 nan 8.290 nan 0.000 0.530 142 W N 2.141 123.409 121.300 -0.054 0.000 2.489 142 W HA 0.530 5.191 4.660 0.001 0.000 0.327 142 W C -0.664 175.711 176.519 -0.240 0.000 1.436 142 W CA 0.624 57.903 57.345 -0.109 0.000 1.315 142 W CB -0.088 29.245 29.460 -0.211 0.000 1.373 142 W HN 0.342 nan 8.180 nan 0.000 0.557 143 H N 3.957 122.794 119.070 -0.389 0.000 3.092 143 H HA 0.119 4.675 4.556 0.001 0.000 0.308 143 H C -0.329 174.713 175.328 -0.477 0.000 1.047 143 H CA -0.544 55.338 56.048 -0.277 0.000 1.466 143 H CB 1.458 31.125 29.762 -0.159 0.000 1.597 143 H HN 0.282 nan 8.280 nan 0.000 0.512 144 Q N 2.062 121.653 119.800 -0.348 0.000 2.230 144 Q HA 0.637 4.978 4.340 0.001 0.000 0.248 144 Q C -1.242 174.711 176.000 -0.077 0.000 0.915 144 Q CA -0.699 54.936 55.803 -0.280 0.000 0.900 144 Q CB 1.300 29.991 28.738 -0.078 0.000 1.229 144 Q HN 0.465 nan 8.270 nan 0.000 0.439 145 V N 3.698 123.582 119.914 -0.049 0.000 2.623 145 V HA 0.504 4.624 4.120 0.001 0.000 0.304 145 V C -0.602 175.521 176.094 0.048 0.000 1.054 145 V CA -0.835 61.465 62.300 0.000 0.000 0.882 145 V CB 1.931 33.744 31.823 -0.017 0.000 1.002 145 V HN 0.782 nan 8.190 nan 0.000 0.424 146 K N 2.192 122.628 120.400 0.061 0.000 2.316 146 K HA 0.574 4.895 4.320 0.001 0.000 0.234 146 K C 0.217 176.859 176.600 0.070 0.000 1.054 146 K CA -1.065 55.278 56.287 0.092 0.000 0.879 146 K CB 0.772 33.322 32.500 0.083 0.000 1.252 146 K HN 0.542 nan 8.250 nan 0.000 0.471 147 N N 0.579 119.327 118.700 0.079 0.000 2.758 147 N HA -0.162 4.579 4.740 0.001 0.000 0.248 147 N C -1.289 174.250 175.510 0.048 0.000 1.076 147 N CA 0.334 53.419 53.050 0.058 0.000 0.696 147 N CB -1.235 37.277 38.487 0.042 0.000 0.979 147 N HN 0.403 nan 8.380 nan 0.000 0.550 148 L N -0.907 120.351 121.223 0.058 0.000 2.439 148 L HA 0.502 4.843 4.340 0.001 0.000 0.261 148 L C 1.332 178.224 176.870 0.036 0.000 1.153 148 L CA -0.204 54.662 54.840 0.043 0.000 0.808 148 L CB 0.449 42.536 42.059 0.047 0.000 1.126 148 L HN 0.252 nan 8.230 nan 0.000 0.460 149 K N 1.123 121.538 120.400 0.024 0.000 2.144 149 K HA 0.725 5.046 4.320 0.001 0.000 0.270 149 K C 0.284 176.893 176.600 0.015 0.000 1.005 149 K CA 0.200 56.496 56.287 0.015 0.000 0.932 149 K CB 1.048 33.553 32.500 0.009 0.000 1.021 149 K HN 1.030 nan 8.250 nan 0.000 0.462 150 G N -0.607 108.194 108.800 0.001 0.000 2.422 150 G HA2 0.020 3.981 3.960 0.001 0.000 0.607 150 G HA3 0.020 3.981 3.960 0.001 0.000 0.607 150 G C 0.988 175.853 174.900 -0.059 0.000 1.270 150 G CA 0.963 46.056 45.100 -0.011 0.000 0.992 150 G HN 1.770 nan 8.290 nan 0.000 0.499 151 S N -1.446 114.176 115.700 -0.130 0.000 2.419 151 S HA 0.061 4.531 4.470 0.001 0.000 0.233 151 S C 0.744 175.016 174.600 -0.546 0.000 1.016 151 S CA 1.762 59.755 58.200 -0.346 0.000 0.974 151 S CB -0.129 62.787 63.200 -0.474 0.000 0.786 151 S HN 0.870 nan 8.310 nan 0.000 0.492 152 Y N 2.042 122.344 120.300 0.004 0.000 2.328 152 Y HA 0.434 4.985 4.550 0.001 0.000 0.336 152 Y C 1.595 177.460 175.900 -0.057 0.000 0.960 152 Y CA -0.753 57.313 58.100 -0.057 0.000 1.134 152 Y CB 1.491 39.889 38.460 -0.104 0.000 1.166 152 Y HN 0.178 nan 8.280 nan 0.000 0.464 153 T N -1.839 112.779 114.554 0.108 0.000 3.072 153 T HA -0.036 4.315 4.350 0.001 0.000 0.266 153 T C 0.338 175.148 174.700 0.182 0.000 1.127 153 T CA 1.023 63.207 62.100 0.139 0.000 1.107 153 T CB -0.496 68.478 68.868 0.177 0.000 0.910 153 T HN 0.722 nan 8.240 nan 0.000 0.513 154 H N -2.180 116.958 119.070 0.114 0.000 2.949 154 H HA 0.789 5.346 4.556 0.001 0.000 0.356 154 H C 0.922 176.270 175.328 0.033 0.000 1.212 154 H CA -0.634 55.450 56.048 0.059 0.000 1.136 154 H CB 1.488 31.282 29.762 0.054 0.000 1.869 154 H HN -0.017 nan 8.280 nan 0.000 0.556 155 A N 1.351 124.186 122.820 0.026 0.000 1.878 155 A HA 0.217 4.538 4.320 0.001 0.000 0.213 155 A C 0.972 178.484 177.584 -0.121 0.000 1.192 155 A CA 1.861 53.850 52.037 -0.080 0.000 0.619 155 A CB -0.387 18.553 19.000 -0.100 0.000 0.837 155 A HN 0.624 nan 8.150 nan 0.000 0.446 156 V N -3.359 116.485 119.914 -0.116 0.000 3.102 156 V HA 0.752 4.873 4.120 0.001 0.000 0.312 156 V C -1.861 174.249 176.094 0.026 0.000 1.135 156 V CA -1.172 61.020 62.300 -0.181 0.000 1.022 156 V CB 1.985 33.506 31.823 -0.503 0.000 1.056 156 V HN 0.189 nan 8.190 nan 0.000 0.436 157 D N 0.318 120.799 120.400 0.135 0.000 2.523 157 D HA 0.487 5.128 4.640 0.001 0.000 0.236 157 D C -0.709 175.859 176.300 0.445 0.000 1.094 157 D CA -0.699 53.510 54.000 0.349 0.000 0.942 157 D CB 2.270 43.215 40.800 0.241 0.000 1.447 157 D HN 0.588 nan 8.370 nan 0.000 0.479 158 R N 0.331 121.073 120.500 0.404 0.000 2.325 158 R HA 0.449 4.790 4.340 0.001 0.000 0.323 158 R C 0.475 176.907 176.300 0.220 0.000 1.177 158 R CA -0.331 55.944 56.100 0.292 0.000 1.018 158 R CB 0.309 30.695 30.300 0.142 0.000 1.070 158 R HN 0.270 nan 8.270 nan 0.000 0.495 159 G N 1.771 110.697 108.800 0.211 0.000 2.338 159 G HA2 0.410 4.370 3.960 0.001 0.000 0.295 159 G HA3 0.410 4.370 3.960 0.001 0.000 0.295 159 G C -0.035 174.966 174.900 0.168 0.000 1.132 159 G CA -0.444 44.753 45.100 0.162 0.000 0.922 159 G HN 0.623 nan 8.290 nan 0.000 0.427 160 A N 2.522 125.440 122.820 0.164 0.000 2.371 160 A HA 0.551 4.872 4.320 0.001 0.000 0.257 160 A C 1.128 178.814 177.584 0.170 0.000 1.089 160 A CA -0.478 51.668 52.037 0.181 0.000 0.794 160 A CB 0.714 19.832 19.000 0.197 0.000 1.029 160 A HN 0.585 nan 8.150 nan 0.000 0.488 161 L N 1.405 122.733 121.223 0.175 0.000 2.049 161 L HA 0.102 4.443 4.340 0.001 0.000 0.203 161 L C 0.736 177.718 176.870 0.187 0.000 1.074 161 L CA 1.391 56.317 54.840 0.144 0.000 0.749 161 L CB -0.548 41.582 42.059 0.118 0.000 0.907 161 L HN 0.609 nan 8.230 nan 0.000 0.439 162 L N 0.317 121.673 121.223 0.222 0.000 2.262 162 L HA 0.403 4.744 4.340 0.001 0.000 0.288 162 L C 0.553 177.556 176.870 0.222 0.000 1.035 162 L CA -0.686 54.290 54.840 0.228 0.000 0.820 162 L CB 0.588 42.718 42.059 0.117 0.000 1.204 162 L HN 0.108 nan 8.230 nan 0.000 0.424 163 G N 0.865 109.778 108.800 0.187 0.000 2.432 163 G HA2 -0.099 3.862 3.960 0.001 0.000 0.239 163 G HA3 -0.099 3.862 3.960 0.001 0.000 0.239 163 G C 0.376 175.373 174.900 0.163 0.000 1.291 163 G CA -0.083 45.116 45.100 0.166 0.000 0.863 163 G HN 0.679 nan 8.290 nan 0.000 0.560 164 Y N 2.803 123.155 120.300 0.086 0.000 2.102 164 Y HA -0.266 4.284 4.550 0.002 0.000 0.280 164 Y C 2.686 178.608 175.900 0.037 0.000 1.178 164 Y CA 2.541 60.691 58.100 0.083 0.000 1.146 164 Y CB -0.322 38.181 38.460 0.071 0.000 0.968 164 Y HN 0.508 nan 8.280 nan 0.000 0.504 165 A N -0.363 122.406 122.820 -0.086 0.000 2.125 165 A HA -0.071 4.250 4.320 0.001 0.000 0.219 165 A C 2.151 179.617 177.584 -0.197 0.000 1.156 165 A CA 1.655 53.569 52.037 -0.205 0.000 0.671 165 A CB -0.876 18.073 19.000 -0.084 0.000 0.794 165 A HN 0.582 nan 8.150 nan 0.000 0.459 166 L N -2.237 118.888 121.223 -0.163 0.000 2.357 166 L HA 0.241 4.582 4.340 0.001 0.000 0.211 166 L C 1.933 178.674 176.870 -0.215 0.000 1.075 166 L CA 0.516 55.233 54.840 -0.204 0.000 0.830 166 L CB 0.106 42.007 42.059 -0.263 0.000 0.996 166 L HN 0.373 nan 8.230 nan 0.000 0.467 167 I N -0.809 119.649 120.570 -0.187 0.000 4.403 167 I HA 0.243 4.414 4.170 0.001 0.000 0.331 167 I C 1.977 178.029 176.117 -0.108 0.000 1.327 167 I CA 0.255 61.429 61.300 -0.210 0.000 1.175 167 I CB 0.455 38.232 38.000 -0.370 0.000 1.165 167 I HN -0.029 nan 8.210 nan 0.000 0.413 168 G N 0.549 109.269 108.800 -0.134 0.000 2.485 168 G HA2 -0.248 3.713 3.960 0.001 0.000 0.221 168 G HA3 -0.248 3.713 3.960 0.001 0.000 0.221 168 G C 1.579 176.437 174.900 -0.070 0.000 1.115 168 G CA 0.679 45.707 45.100 -0.119 0.000 0.751 168 G HN 0.514 nan 8.290 nan 0.000 0.567 169 G N -0.258 108.473 108.800 -0.115 0.000 2.559 169 G HA2 0.097 4.058 3.960 0.001 0.000 0.216 169 G HA3 0.097 4.058 3.960 0.001 0.000 0.216 169 G C 0.621 175.510 174.900 -0.019 0.000 1.126 169 G CA -0.104 44.958 45.100 -0.063 0.000 0.778 169 G HN 0.410 nan 8.290 nan 0.000 0.543 170 L N 2.399 123.618 121.223 -0.005 0.000 2.342 170 L HA 0.449 4.790 4.340 0.001 0.000 0.285 170 L C 0.475 177.402 176.870 0.094 0.000 1.095 170 L CA -0.537 54.318 54.840 0.025 0.000 0.843 170 L CB -0.545 41.503 42.059 -0.018 0.000 1.201 170 L HN 0.207 nan 8.230 nan 0.000 0.445 171 D N 3.213 123.654 120.400 0.068 0.000 2.488 171 D HA 0.414 5.055 4.640 0.001 0.000 0.238 171 D C 1.262 177.622 176.300 0.099 0.000 1.138 171 D CA 0.338 54.383 54.000 0.075 0.000 0.873 171 D CB 0.614 41.442 40.800 0.048 0.000 1.183 171 D HN 1.380 nan 8.370 nan 0.000 0.458 172 G N 0.125 108.983 108.800 0.096 0.000 2.258 172 G HA2 -0.140 3.821 3.960 0.001 0.000 0.233 172 G HA3 -0.140 3.821 3.960 0.001 0.000 0.233 172 G C 0.324 175.302 174.900 0.129 0.000 1.006 172 G CA 0.272 45.428 45.100 0.092 0.000 0.620 172 G HN 1.214 nan 8.290 nan 0.000 0.511 173 F N 2.737 122.703 119.950 0.027 0.000 2.404 173 F HA 0.607 5.135 4.527 0.001 0.000 0.345 173 F C 0.092 175.915 175.800 0.039 0.000 1.110 173 F CA -1.307 56.712 58.000 0.032 0.000 1.130 173 F CB 1.333 40.353 39.000 0.033 0.000 1.129 173 F HN 0.016 nan 8.300 nan 0.000 0.500 174 D N 5.101 125.055 120.400 -0.743 0.000 2.393 174 D HA 0.258 4.898 4.640 0.001 0.000 0.232 174 D C 0.235 176.161 176.300 -0.624 0.000 1.192 174 D CA 0.056 53.748 54.000 -0.512 0.000 0.882 174 D CB 0.988 41.537 40.800 -0.418 0.000 1.038 174 D HN 0.644 nan 8.370 nan 0.000 0.499 175 A N 3.215 125.971 122.820 -0.107 0.000 2.379 175 A HA 0.201 4.522 4.320 0.001 0.000 0.236 175 A C 1.018 178.675 177.584 0.121 0.000 1.272 175 A CA -0.222 51.938 52.037 0.206 0.000 0.886 175 A CB -0.346 18.998 19.000 0.575 0.000 0.962 175 A HN 0.512 nan 8.150 nan 0.000 0.504 176 S N -0.554 115.129 115.700 -0.028 0.000 2.624 176 S HA 0.227 4.698 4.470 0.001 0.000 0.263 176 S C 1.055 175.638 174.600 -0.028 0.000 1.287 176 S CA 0.479 58.640 58.200 -0.065 0.000 0.990 176 S CB 0.573 63.719 63.200 -0.090 0.000 0.950 176 S HN 0.638 nan 8.310 nan 0.000 0.561 177 T N -1.993 112.555 114.554 -0.009 0.000 3.194 177 T HA 0.103 4.454 4.350 0.001 0.000 0.251 177 T C 1.082 175.870 174.700 0.148 0.000 1.132 177 T CA 0.313 62.458 62.100 0.075 0.000 1.028 177 T CB -0.813 68.094 68.868 0.064 0.000 0.976 177 T HN 0.781 nan 8.240 nan 0.000 0.535 178 S N 0.083 115.784 115.700 0.001 0.000 2.593 178 S HA 0.237 4.708 4.470 0.001 0.000 0.236 178 S C 0.342 174.642 174.600 -0.500 0.000 0.991 178 S CA -0.806 57.298 58.200 -0.159 0.000 0.963 178 S CB -0.375 62.738 63.200 -0.144 0.000 0.865 178 S HN 0.346 nan 8.310 nan 0.000 0.488 179 N N 3.796 122.310 118.700 -0.310 0.000 2.439 179 N HA 0.276 5.017 4.740 0.001 0.000 0.243 179 N C -1.411 173.911 175.510 -0.313 0.000 1.088 179 N CA -2.191 50.663 53.050 -0.327 0.000 0.940 179 N CB 1.357 39.697 38.487 -0.244 0.000 1.180 179 N HN 0.108 nan 8.380 nan 0.000 0.505 180 P HA -0.151 nan 4.420 nan 0.000 0.219 180 P C 0.335 177.644 177.300 0.015 0.000 1.146 180 P CA 1.296 64.249 63.100 -0.245 0.000 0.808 180 P CB 0.439 31.959 31.700 -0.301 0.000 0.779 181 K N -0.921 119.459 120.400 -0.032 0.000 2.418 181 K HA -0.019 4.301 4.320 0.001 0.000 0.195 181 K C 1.325 177.982 176.600 0.096 0.000 1.035 181 K CA 0.661 56.971 56.287 0.038 0.000 1.003 181 K CB -0.182 32.327 32.500 0.015 0.000 0.793 181 K HN 0.064 nan 8.250 nan 0.000 0.494 182 N N 0.277 119.035 118.700 0.097 0.000 2.194 182 N HA 0.111 4.852 4.740 0.001 0.000 0.231 182 N C -1.112 174.509 175.510 0.186 0.000 1.247 182 N CA 0.002 53.150 53.050 0.163 0.000 0.884 182 N CB 0.743 39.351 38.487 0.201 0.000 1.146 182 N HN -0.113 nan 8.380 nan 0.000 0.516 183 I N 0.947 121.648 120.570 0.218 0.000 2.647 183 I HA 0.714 4.885 4.170 0.001 0.000 0.295 183 I C -0.626 175.670 176.117 0.298 0.000 1.078 183 I CA -0.981 60.486 61.300 0.278 0.000 1.048 183 I CB 1.344 39.580 38.000 0.393 0.000 1.239 183 I HN -0.024 nan 8.210 nan 0.000 0.421 184 A N 4.816 127.785 122.820 0.247 0.000 2.594 184 A HA 0.705 5.026 4.320 0.001 0.000 0.291 184 A C -1.165 176.552 177.584 0.223 0.000 1.105 184 A CA -0.555 51.621 52.037 0.232 0.000 0.694 184 A CB 1.439 20.564 19.000 0.208 0.000 1.291 184 A HN 0.301 nan 8.150 nan 0.000 0.410 185 V N 1.525 121.573 119.914 0.224 0.000 2.529 185 V HA 0.297 4.418 4.120 0.001 0.000 0.292 185 V C 0.364 176.542 176.094 0.140 0.000 1.028 185 V CA 0.833 63.258 62.300 0.208 0.000 1.074 185 V CB 0.613 32.528 31.823 0.153 0.000 0.958 185 V HN 0.856 nan 8.190 nan 0.000 0.481 186 Q N 3.127 122.996 119.800 0.115 0.000 2.315 186 Q HA 0.447 4.788 4.340 0.001 0.000 0.273 186 Q C -0.132 175.888 176.000 0.033 0.000 1.053 186 Q CA -0.696 55.158 55.803 0.085 0.000 0.817 186 Q CB 2.190 30.982 28.738 0.090 0.000 1.326 186 Q HN 0.886 nan 8.270 nan 0.000 0.423 187 T N -0.056 114.517 114.554 0.032 0.000 2.855 187 T HA 0.259 4.610 4.350 0.001 0.000 0.314 187 T C 1.205 175.845 174.700 -0.101 0.000 1.077 187 T CA 0.203 62.289 62.100 -0.023 0.000 1.095 187 T CB 1.014 69.911 68.868 0.048 0.000 0.987 187 T HN 0.712 nan 8.240 nan 0.000 0.546 188 A N 1.019 123.701 122.820 -0.229 0.000 1.933 188 A HA -0.022 4.299 4.320 0.001 0.000 0.218 188 A C 1.936 179.092 177.584 -0.714 0.000 1.175 188 A CA 1.516 53.301 52.037 -0.420 0.000 0.628 188 A CB -1.420 17.209 19.000 -0.619 0.000 0.814 188 A HN 1.055 nan 8.150 nan 0.000 0.444 189 W N 0.637 121.396 121.300 -0.901 0.000 2.353 189 W HA -0.098 4.563 4.660 0.001 0.000 0.319 189 W C 2.440 178.795 176.519 -0.274 0.000 1.207 189 W CA 2.254 59.154 57.345 -0.742 0.000 1.291 189 W CB -0.441 28.806 29.460 -0.354 0.000 1.159 189 W HN 0.319 nan 8.180 nan 0.000 0.478 190 A N 0.327 122.984 122.820 -0.271 0.000 1.940 190 A HA -0.289 4.031 4.320 0.001 0.000 0.219 190 A C 1.820 179.180 177.584 -0.373 0.000 1.176 190 A CA 2.289 54.069 52.037 -0.429 0.000 0.631 190 A CB -1.203 17.834 19.000 0.062 0.000 0.814 190 A HN 0.557 nan 8.150 nan 0.000 0.446 191 N N -0.830 117.725 118.700 -0.242 0.000 2.173 191 N HA -0.102 4.639 4.740 0.001 0.000 0.184 191 N C 1.867 177.282 175.510 -0.160 0.000 1.025 191 N CA 1.809 54.779 53.050 -0.134 0.000 0.852 191 N CB -0.211 38.253 38.487 -0.037 0.000 0.998 191 N HN 0.614 nan 8.380 nan 0.000 0.427 192 Q N -0.337 119.329 119.800 -0.224 0.000 2.297 192 Q HA 0.327 4.667 4.340 0.001 0.000 0.203 192 Q C 0.187 176.099 176.000 -0.147 0.000 0.931 192 Q CA 0.256 55.988 55.803 -0.120 0.000 0.885 192 Q CB 0.132 28.885 28.738 0.025 0.000 0.991 192 Q HN 0.344 nan 8.270 nan 0.000 0.498 193 A N 1.174 123.788 122.820 -0.344 0.000 2.573 193 A HA 0.178 4.499 4.320 0.001 0.000 0.250 193 A C 0.605 178.044 177.584 -0.242 0.000 1.049 193 A CA 1.298 53.145 52.037 -0.316 0.000 0.767 193 A CB -0.270 18.260 19.000 -0.783 0.000 0.965 193 A HN 0.436 nan 8.150 nan 0.000 0.514 194 Q N 0.727 120.447 119.800 -0.134 0.000 2.063 194 Q HA 0.616 4.957 4.340 0.001 0.000 0.245 194 Q C 0.141 176.121 176.000 -0.033 0.000 0.828 194 Q CA 0.510 56.273 55.803 -0.066 0.000 1.089 194 Q CB -0.009 28.687 28.738 -0.069 0.000 1.232 194 Q HN 2.139 nan 8.270 nan 0.000 0.445 195 A N -0.033 122.655 122.820 -0.220 0.000 2.311 195 A HA 0.676 4.996 4.320 0.001 0.000 0.334 195 A C 0.714 177.958 177.584 -0.567 0.000 1.139 195 A CA -0.225 51.540 52.037 -0.453 0.000 0.830 195 A CB 0.737 19.129 19.000 -1.014 0.000 1.234 195 A HN 0.199 nan 8.150 nan 0.000 0.483 196 E N 0.118 120.063 120.200 -0.425 0.000 2.204 196 E HA -0.180 4.171 4.350 0.001 0.000 0.195 196 E C 0.843 177.247 176.600 -0.326 0.000 0.990 196 E CA 1.859 58.090 56.400 -0.281 0.000 0.821 196 E CB -0.314 29.419 29.700 0.056 0.000 0.750 196 E HN 0.836 nan 8.360 nan 0.000 0.477 197 Y N -1.705 118.495 120.300 -0.166 0.000 2.485 197 Y HA 0.505 5.056 4.550 0.001 0.000 0.260 197 Y C 0.692 176.540 175.900 -0.086 0.000 1.173 197 Y CA -0.603 57.418 58.100 -0.132 0.000 1.252 197 Y CB 0.369 38.789 38.460 -0.067 0.000 1.123 197 Y HN -0.214 nan 8.280 nan 0.000 0.524 198 S N 1.261 116.760 115.700 -0.335 0.000 2.488 198 S HA 0.164 4.635 4.470 0.001 0.000 0.151 198 S C -0.369 174.131 174.600 -0.166 0.000 1.401 198 S CA -0.558 57.628 58.200 -0.023 0.000 1.221 198 S CB -0.472 62.785 63.200 0.093 0.000 1.407 198 S HN 0.392 nan 8.310 nan 0.000 0.406 199 T N 1.262 115.662 114.554 -0.257 0.000 3.185 199 T HA 0.581 4.932 4.350 0.001 0.000 0.287 199 T C 0.855 175.400 174.700 -0.259 0.000 1.051 199 T CA -0.232 61.562 62.100 -0.510 0.000 1.051 199 T CB 0.501 68.923 68.868 -0.743 0.000 1.034 199 T HN 0.482 nan 8.240 nan 0.000 0.685 200 G N 1.295 109.799 108.800 -0.493 0.000 2.568 200 G HA2 0.290 4.250 3.960 0.001 0.000 0.293 200 G HA3 0.290 4.250 3.960 0.001 0.000 0.293 200 G C 0.618 175.405 174.900 -0.188 0.000 1.347 200 G CA -0.670 43.989 45.100 -0.735 0.000 1.039 200 G HN 0.613 nan 8.290 nan 0.000 0.523 201 Q N -0.917 118.801 119.800 -0.138 0.000 2.135 201 Q HA -0.182 4.159 4.340 0.001 0.000 0.204 201 Q C 2.174 178.222 176.000 0.080 0.000 0.981 201 Q CA 1.840 57.694 55.803 0.085 0.000 0.856 201 Q CB -0.157 28.610 28.738 0.049 0.000 0.902 201 Q HN 0.582 nan 8.270 nan 0.000 0.425 202 N N -0.460 118.215 118.700 -0.041 0.000 2.223 202 N HA -0.214 4.527 4.740 0.001 0.000 0.185 202 N C 1.402 176.861 175.510 -0.085 0.000 1.016 202 N CA 1.307 54.331 53.050 -0.044 0.000 0.863 202 N CB -0.342 38.103 38.487 -0.070 0.000 0.983 202 N HN 0.465 nan 8.380 nan 0.000 0.429 203 Y N -0.247 119.876 120.300 -0.295 0.000 2.145 203 Y HA -0.259 4.292 4.550 0.001 0.000 0.286 203 Y C 1.407 177.000 175.900 -0.512 0.000 1.145 203 Y CA 1.805 59.626 58.100 -0.464 0.000 1.148 203 Y CB -0.443 37.598 38.460 -0.698 0.000 0.981 203 Y HN 0.108 nan 8.280 nan 0.000 0.507 204 Y N 0.457 120.662 120.300 -0.158 0.000 2.337 204 Y HA -0.087 4.464 4.550 0.001 0.000 0.293 204 Y C 2.321 178.189 175.900 -0.052 0.000 1.123 204 Y CA 1.434 59.359 58.100 -0.292 0.000 1.201 204 Y CB -0.524 37.783 38.460 -0.256 0.000 1.011 204 Y HN 0.197 nan 8.280 nan 0.000 0.545 205 E N -0.322 119.953 120.200 0.126 0.000 2.110 205 E HA -0.156 4.195 4.350 0.001 0.000 0.193 205 E C 2.192 178.769 176.600 -0.038 0.000 0.988 205 E CA 1.389 57.840 56.400 0.085 0.000 0.804 205 E CB -0.188 29.556 29.700 0.072 0.000 0.745 205 E HN 0.319 nan 8.360 nan 0.000 0.458 206 S N 0.895 116.523 115.700 -0.119 0.000 2.399 206 S HA -0.123 4.348 4.470 0.001 0.000 0.231 206 S C 1.719 176.222 174.600 -0.162 0.000 1.022 206 S CA 0.918 59.023 58.200 -0.158 0.000 0.983 206 S CB -0.039 63.032 63.200 -0.216 0.000 0.803 206 S HN 0.195 nan 8.310 nan 0.000 0.480 207 K N 0.724 121.007 120.400 -0.195 0.000 2.057 207 K HA -0.026 4.295 4.320 0.001 0.000 0.206 207 K C 2.035 178.640 176.600 0.008 0.000 1.050 207 K CA 1.163 57.383 56.287 -0.111 0.000 0.935 207 K CB -0.342 32.102 32.500 -0.094 0.000 0.715 207 K HN 0.181 nan 8.250 nan 0.000 0.439 208 V N 1.311 121.257 119.914 0.053 0.000 2.358 208 V HA -0.215 3.906 4.120 0.001 0.000 0.246 208 V C 2.275 178.314 176.094 -0.092 0.000 1.047 208 V CA 1.499 63.787 62.300 -0.021 0.000 1.035 208 V CB -0.479 31.263 31.823 -0.135 0.000 0.658 208 V HN 0.278 nan 8.190 nan 0.000 0.452 209 R N 0.177 120.617 120.500 -0.100 0.000 2.096 209 R HA -0.210 4.131 4.340 0.001 0.000 0.240 209 R C 2.455 178.706 176.300 -0.082 0.000 1.139 209 R CA 1.865 57.903 56.100 -0.103 0.000 0.952 209 R CB -0.317 29.924 30.300 -0.098 0.000 0.854 209 R HN 0.514 nan 8.270 nan 0.000 0.436 210 K N -0.137 120.220 120.400 -0.072 0.000 2.057 210 K HA -0.108 4.213 4.320 0.001 0.000 0.207 210 K C 2.144 178.716 176.600 -0.047 0.000 1.049 210 K CA 1.353 57.606 56.287 -0.057 0.000 0.931 210 K CB -0.168 32.297 32.500 -0.059 0.000 0.714 210 K HN 0.160 nan 8.250 nan 0.000 0.440 211 A N 1.283 124.077 122.820 -0.044 0.000 1.908 211 A HA -0.169 4.151 4.320 0.001 0.000 0.218 211 A C 2.052 179.606 177.584 -0.050 0.000 1.181 211 A CA 1.390 53.404 52.037 -0.038 0.000 0.627 211 A CB -0.505 18.476 19.000 -0.031 0.000 0.818 211 A HN 0.096 nan 8.150 nan 0.000 0.445 212 L N 0.285 121.467 121.223 -0.069 0.000 2.083 212 L HA -0.164 4.177 4.340 0.001 0.000 0.209 212 L C 1.823 178.659 176.870 -0.056 0.000 1.083 212 L CA 1.932 56.727 54.840 -0.074 0.000 0.752 212 L CB -0.796 41.203 42.059 -0.101 0.000 0.899 212 L HN 0.337 nan 8.230 nan 0.000 0.433 213 D N -0.674 119.696 120.400 -0.050 0.000 2.219 213 D HA -0.165 4.476 4.640 0.001 0.000 0.205 213 D C 1.808 178.091 176.300 -0.029 0.000 0.970 213 D CA 0.841 54.819 54.000 -0.036 0.000 0.851 213 D CB -0.064 40.717 40.800 -0.033 0.000 0.943 213 D HN 0.490 nan 8.370 nan 0.000 0.488 214 Q N 0.211 119.993 119.800 -0.030 0.000 2.322 214 Q HA 0.035 4.376 4.340 0.001 0.000 0.203 214 Q C -0.085 175.901 176.000 -0.023 0.000 0.923 214 Q CA -0.181 55.608 55.803 -0.023 0.000 0.949 214 Q CB -0.012 28.714 28.738 -0.021 0.000 1.039 214 Q HN 0.100 nan 8.270 nan 0.000 0.496 215 N N 1.005 119.688 118.700 -0.028 0.000 2.747 215 N HA -0.170 4.571 4.740 0.001 0.000 0.249 215 N C -1.300 174.193 175.510 -0.029 0.000 1.107 215 N CA 0.744 53.777 53.050 -0.028 0.000 0.707 215 N CB -0.574 37.901 38.487 -0.021 0.000 1.054 215 N HN 0.198 nan 8.380 nan 0.000 0.555 216 K N 0.242 120.621 120.400 -0.035 0.000 2.090 216 K HA 0.418 4.739 4.320 0.001 0.000 0.249 216 K C 0.085 176.658 176.600 -0.045 0.000 0.995 216 K CA -0.546 55.721 56.287 -0.034 0.000 0.914 216 K CB 0.914 33.394 32.500 -0.033 0.000 1.057 216 K HN 0.127 nan 8.250 nan 0.000 0.462 217 R N 0.986 121.462 120.500 -0.040 0.000 2.295 217 R HA 0.348 4.689 4.340 0.001 0.000 0.324 217 R C -1.102 175.166 176.300 -0.054 0.000 0.968 217 R CA -0.572 55.500 56.100 -0.047 0.000 0.837 217 R CB 1.367 31.650 30.300 -0.029 0.000 1.133 217 R HN 0.235 nan 8.270 nan 0.000 0.450 218 V N 3.699 123.566 119.914 -0.078 0.000 2.487 218 V HA 0.363 4.484 4.120 0.001 0.000 0.298 218 V C -0.233 175.818 176.094 -0.073 0.000 1.028 218 V CA -0.962 61.289 62.300 -0.081 0.000 0.860 218 V CB 1.665 33.420 31.823 -0.114 0.000 0.991 218 V HN 0.574 nan 8.190 nan 0.000 0.427 219 R N 3.514 123.988 120.500 -0.043 0.000 2.340 219 R HA 0.432 4.772 4.340 0.001 0.000 0.300 219 R C -1.535 174.782 176.300 0.029 0.000 1.069 219 R CA -0.070 56.016 56.100 -0.023 0.000 0.984 219 R CB 0.394 30.688 30.300 -0.010 0.000 1.003 219 R HN 0.647 nan 8.270 nan 0.000 0.459 220 Y N 3.076 123.280 120.300 -0.161 0.000 2.477 220 Y HA 0.536 5.087 4.550 0.001 0.000 0.347 220 Y C -1.123 174.709 175.900 -0.115 0.000 0.981 220 Y CA -1.057 56.952 58.100 -0.152 0.000 1.033 220 Y CB 1.512 39.879 38.460 -0.154 0.000 1.245 220 Y HN 0.700 nan 8.280 nan 0.000 0.455 221 R N 4.436 124.675 120.500 -0.434 0.000 2.522 221 R HA 0.731 5.072 4.340 0.001 0.000 0.283 221 R C -2.463 173.576 176.300 -0.435 0.000 1.074 221 R CA -0.619 55.282 56.100 -0.331 0.000 0.925 221 R CB 1.544 31.749 30.300 -0.158 0.000 1.205 221 R HN 0.531 nan 8.270 nan 0.000 0.436 222 V N 3.464 123.180 119.914 -0.330 0.000 2.409 222 V HA 0.488 4.609 4.120 0.001 0.000 0.291 222 V C -0.515 175.491 176.094 -0.146 0.000 1.020 222 V CA -0.540 61.616 62.300 -0.240 0.000 0.848 222 V CB 2.025 33.736 31.823 -0.186 0.000 0.990 222 V HN 0.815 nan 8.190 nan 0.000 0.430 223 T N 6.171 120.634 114.554 -0.152 0.000 2.812 223 T HA 0.622 4.973 4.350 0.001 0.000 0.282 223 T C -0.685 173.805 174.700 -0.350 0.000 0.990 223 T CA -0.441 61.504 62.100 -0.258 0.000 0.960 223 T CB 1.385 70.049 68.868 -0.340 0.000 0.948 223 T HN 0.199 nan 8.240 nan 0.000 0.438 224 L N 3.558 124.588 121.223 -0.321 0.000 2.289 224 L HA 0.467 4.807 4.340 0.001 0.000 0.285 224 L C -0.818 175.770 176.870 -0.470 0.000 1.049 224 L CA -0.520 54.132 54.840 -0.312 0.000 0.804 224 L CB 0.229 42.170 42.059 -0.197 0.000 1.195 224 L HN 0.601 nan 8.230 nan 0.000 0.428 225 Y N 3.184 123.372 120.300 -0.188 0.000 2.331 225 Y HA 0.447 4.998 4.550 0.001 0.000 0.338 225 Y C -0.690 175.065 175.900 -0.241 0.000 0.976 225 Y CA -0.473 57.559 58.100 -0.112 0.000 1.137 225 Y CB 0.908 39.319 38.460 -0.081 0.000 1.172 225 Y HN 0.367 nan 8.280 nan 0.000 0.478 226 Y N 1.222 121.591 120.300 0.115 0.000 2.328 226 Y HA 0.468 5.018 4.550 0.001 0.000 0.337 226 Y C 1.064 176.999 175.900 0.059 0.000 1.008 226 Y CA -0.653 57.489 58.100 0.070 0.000 1.129 226 Y CB 1.670 40.169 38.460 0.064 0.000 1.185 226 Y HN 0.796 nan 8.280 nan 0.000 0.476 227 A N 2.233 125.129 122.820 0.126 0.000 1.865 227 A HA -0.105 4.216 4.320 0.001 0.000 0.217 227 A C 1.265 178.909 177.584 0.099 0.000 1.191 227 A CA 1.771 53.849 52.037 0.069 0.000 0.623 227 A CB -0.438 18.568 19.000 0.011 0.000 0.826 227 A HN 0.531 nan 8.150 nan 0.000 0.444 228 S N -1.630 114.147 115.700 0.128 0.000 2.578 228 S HA 0.363 4.834 4.470 0.001 0.000 0.301 228 S C 0.412 175.073 174.600 0.101 0.000 1.091 228 S CA -0.732 57.528 58.200 0.100 0.000 1.032 228 S CB 0.837 64.088 63.200 0.086 0.000 1.064 228 S HN 0.357 nan 8.310 nan 0.000 0.508 229 N N 2.156 120.890 118.700 0.058 0.000 2.571 229 N HA 0.014 4.755 4.740 0.001 0.000 0.189 229 N C 0.619 176.129 175.510 -0.000 0.000 1.154 229 N CA 0.633 53.693 53.050 0.017 0.000 0.907 229 N CB 0.103 38.595 38.487 0.009 0.000 0.977 229 N HN 0.707 nan 8.380 nan 0.000 0.449 230 E N -0.116 120.103 120.200 0.032 0.000 2.476 230 E HA 0.040 4.391 4.350 0.001 0.000 0.199 230 E C -0.561 176.076 176.600 0.061 0.000 1.021 230 E CA -0.218 56.201 56.400 0.032 0.000 0.907 230 E CB 0.402 30.125 29.700 0.038 0.000 0.974 230 E HN 0.186 nan 8.360 nan 0.000 0.489 231 D N 0.754 121.218 120.400 0.107 0.000 2.425 231 D HA 0.013 4.654 4.640 0.001 0.000 0.247 231 D C 0.997 177.425 176.300 0.212 0.000 1.147 231 D CA 0.277 54.394 54.000 0.196 0.000 0.879 231 D CB 1.233 42.219 40.800 0.310 0.000 1.179 231 D HN 0.043 nan 8.370 nan 0.000 0.456 232 L N 1.441 122.795 121.223 0.217 0.000 2.307 232 L HA 0.074 4.414 4.340 0.001 0.000 0.211 232 L C 0.398 177.488 176.870 0.367 0.000 1.099 232 L CA 0.444 55.416 54.840 0.221 0.000 0.816 232 L CB 0.266 42.425 42.059 0.166 0.000 0.952 232 L HN 0.134 nan 8.230 nan 0.000 0.455 233 V N 0.953 121.094 119.914 0.378 0.000 2.513 233 V HA 0.342 4.463 4.120 0.001 0.000 0.299 233 V C -2.202 174.047 176.094 0.259 0.000 1.035 233 V CA -1.777 60.727 62.300 0.339 0.000 0.889 233 V CB 1.640 33.614 31.823 0.252 0.000 0.988 233 V HN -0.054 nan 8.190 nan 0.000 0.440 234 P HA 0.184 nan 4.420 nan 0.000 0.271 234 P C 0.312 177.493 177.300 -0.198 0.000 1.218 234 P CA -0.021 62.769 63.100 -0.517 0.000 0.780 234 P CB 1.247 32.589 31.700 -0.597 0.000 0.901 235 S N 0.796 116.284 115.700 -0.354 0.000 2.446 235 S HA 0.280 4.751 4.470 0.001 0.000 0.225 235 S C 0.857 175.314 174.600 -0.239 0.000 1.016 235 S CA 0.792 58.642 58.200 -0.582 0.000 0.943 235 S CB -0.095 62.778 63.200 -0.543 0.000 0.786 235 S HN 0.835 nan 8.310 nan 0.000 0.508 236 A N 0.173 122.937 122.820 -0.094 0.000 2.586 236 A HA 0.692 5.013 4.320 0.001 0.000 0.291 236 A C -1.303 176.328 177.584 0.078 0.000 1.062 236 A CA -0.628 51.436 52.037 0.044 0.000 0.666 236 A CB 0.907 19.955 19.000 0.081 0.000 1.281 236 A HN 0.038 nan 8.150 nan 0.000 0.421 237 S N 0.606 116.372 115.700 0.109 0.000 2.561 237 S HA 0.529 5.000 4.470 0.001 0.000 0.303 237 S C -0.593 174.074 174.600 0.112 0.000 1.110 237 S CA -0.391 57.856 58.200 0.078 0.000 1.034 237 S CB 1.502 64.727 63.200 0.043 0.000 1.010 237 S HN 0.739 nan 8.310 nan 0.000 0.482 238 Q N 3.403 123.282 119.800 0.131 0.000 2.243 238 Q HA 0.589 4.930 4.340 0.001 0.000 0.252 238 Q C -1.338 174.665 176.000 0.006 0.000 0.909 238 Q CA -0.393 55.484 55.803 0.124 0.000 0.922 238 Q CB 0.602 29.499 28.738 0.265 0.000 1.215 238 Q HN 0.660 nan 8.270 nan 0.000 0.427 239 I N 3.519 124.083 120.570 -0.010 0.000 2.418 239 I HA 0.347 4.518 4.170 0.001 0.000 0.287 239 I C -0.774 175.345 176.117 0.004 0.000 1.008 239 I CA -0.576 60.700 61.300 -0.040 0.000 1.104 239 I CB 1.919 39.974 38.000 0.092 0.000 1.264 239 I HN 0.627 nan 8.210 nan 0.000 0.438 240 E N 5.206 125.294 120.200 -0.188 0.000 2.222 240 E HA 0.823 5.173 4.350 0.001 0.000 0.267 240 E C -1.009 175.371 176.600 -0.366 0.000 0.884 240 E CA -0.867 55.398 56.400 -0.225 0.000 0.764 240 E CB 2.793 32.404 29.700 -0.149 0.000 1.169 240 E HN 0.685 nan 8.360 nan 0.000 0.413 241 A N 3.182 125.653 122.820 -0.582 0.000 2.520 241 A HA 0.675 4.996 4.320 0.001 0.000 0.298 241 A C -1.331 176.019 177.584 -0.390 0.000 1.051 241 A CA -0.704 51.046 52.037 -0.478 0.000 0.690 241 A CB 1.736 20.291 19.000 -0.741 0.000 1.281 241 A HN 0.477 nan 8.150 nan 0.000 0.402 242 K N 1.348 121.633 120.400 -0.192 0.000 2.565 242 K HA 0.519 4.840 4.320 0.001 0.000 0.251 242 K C -0.450 176.105 176.600 -0.075 0.000 0.956 242 K CA -0.156 56.058 56.287 -0.120 0.000 0.809 242 K CB 1.709 34.160 32.500 -0.082 0.000 1.267 242 K HN 1.015 nan 8.250 nan 0.000 0.438 243 S N 1.641 117.308 115.700 -0.056 0.000 2.617 243 S HA 0.083 4.554 4.470 0.001 0.000 0.269 243 S C 1.144 175.728 174.600 -0.026 0.000 1.292 243 S CA -0.236 57.940 58.200 -0.039 0.000 1.010 243 S CB 1.688 64.871 63.200 -0.028 0.000 0.944 243 S HN 0.640 nan 8.310 nan 0.000 0.536 244 S N 0.993 116.680 115.700 -0.022 0.000 2.383 244 S HA -0.187 4.284 4.470 0.001 0.000 0.229 244 S C 1.297 175.892 174.600 -0.009 0.000 1.030 244 S CA 1.839 60.032 58.200 -0.013 0.000 1.002 244 S CB -1.012 62.182 63.200 -0.011 0.000 0.829 244 S HN 0.930 nan 8.310 nan 0.000 0.467 245 D N -0.659 119.736 120.400 -0.009 0.000 2.349 245 D HA 0.219 4.859 4.640 0.001 0.000 0.224 245 D C 1.360 177.659 176.300 -0.002 0.000 1.029 245 D CA 0.861 54.858 54.000 -0.005 0.000 0.879 245 D CB -0.928 39.870 40.800 -0.004 0.000 0.906 245 D HN 0.494 nan 8.370 nan 0.000 0.528 246 G N 0.459 109.256 108.800 -0.005 0.000 2.189 246 G HA2 -0.421 3.540 3.960 0.001 0.000 0.267 246 G HA3 -0.421 3.540 3.960 0.001 0.000 0.267 246 G C 0.932 175.836 174.900 0.007 0.000 0.975 246 G CA 0.585 45.684 45.100 -0.001 0.000 0.644 246 G HN 0.475 nan 8.290 nan 0.000 0.537 247 E N -1.095 119.110 120.200 0.007 0.000 2.150 247 E HA 0.077 4.428 4.350 0.001 0.000 0.193 247 E C 1.061 177.679 176.600 0.029 0.000 0.985 247 E CA 0.749 57.159 56.400 0.016 0.000 0.814 247 E CB 0.205 29.912 29.700 0.011 0.000 0.752 247 E HN 0.498 nan 8.360 nan 0.000 0.466 248 L N 1.206 122.442 121.223 0.022 0.000 2.287 248 L HA 0.332 4.673 4.340 0.001 0.000 0.287 248 L C -0.952 175.924 176.870 0.011 0.000 1.022 248 L CA -0.194 54.672 54.840 0.044 0.000 0.814 248 L CB 1.344 43.422 42.059 0.032 0.000 1.217 248 L HN -0.137 nan 8.230 nan 0.000 0.420 249 E N 5.032 125.267 120.200 0.059 0.000 2.397 249 E HA 0.522 4.872 4.350 0.001 0.000 0.293 249 E C -2.040 174.642 176.600 0.137 0.000 0.930 249 E CA -0.564 55.833 56.400 -0.005 0.000 0.793 249 E CB 1.260 30.965 29.700 0.008 0.000 1.259 249 E HN 0.481 nan 8.360 nan 0.000 0.406 250 F N 1.840 121.822 119.950 0.054 0.000 2.693 250 F HA 0.652 5.180 4.527 0.001 0.000 0.309 250 F C -1.745 174.060 175.800 0.008 0.000 1.129 250 F CA -1.050 56.980 58.000 0.050 0.000 0.948 250 F CB 1.465 40.526 39.000 0.102 0.000 1.315 250 F HN 0.259 nan 8.300 nan 0.000 0.447 251 N N 1.890 120.771 118.700 0.301 0.000 2.571 251 N HA 0.582 5.322 4.740 0.001 0.000 0.286 251 N C -1.764 173.817 175.510 0.118 0.000 1.138 251 N CA -0.295 52.848 53.050 0.156 0.000 0.859 251 N CB 1.858 40.389 38.487 0.073 0.000 1.414 251 N HN 0.988 nan 8.380 nan 0.000 0.529 252 V N 0.528 120.470 119.914 0.047 0.000 3.141 252 V HA 0.775 4.896 4.120 0.001 0.000 0.312 252 V C -1.106 174.975 176.094 -0.023 0.000 1.157 252 V CA -1.004 61.249 62.300 -0.079 0.000 1.041 252 V CB 2.135 33.670 31.823 -0.480 0.000 1.071 252 V HN 0.345 nan 8.190 nan 0.000 0.441 253 L N 1.865 123.126 121.223 0.064 0.000 2.404 253 L HA 0.748 5.088 4.340 0.001 0.000 0.272 253 L C -0.859 176.152 176.870 0.236 0.000 0.980 253 L CA -0.224 54.709 54.840 0.156 0.000 0.836 253 L CB 1.747 43.919 42.059 0.188 0.000 1.238 253 L HN 0.649 nan 8.230 nan 0.000 0.408 254 V N 7.532 127.557 119.914 0.185 0.000 2.333 254 V HA 0.446 4.567 4.120 0.001 0.000 0.274 254 V C -1.950 174.321 176.094 0.296 0.000 1.028 254 V CA -1.390 61.057 62.300 0.245 0.000 0.851 254 V CB 1.052 32.965 31.823 0.150 0.000 1.000 254 V HN 0.666 nan 8.190 nan 0.000 0.456 255 P HA 0.075 nan 4.420 nan 0.000 0.271 255 P C -0.353 177.148 177.300 0.335 0.000 1.216 255 P CA -0.288 63.012 63.100 0.333 0.000 0.771 255 P CB 0.767 32.697 31.700 0.383 0.000 0.864 256 N N 2.910 121.746 118.700 0.227 0.000 3.178 256 N HA 0.175 4.916 4.740 0.001 0.000 0.300 256 N C -0.353 175.344 175.510 0.311 0.000 1.242 256 N CA -0.229 52.976 53.050 0.258 0.000 1.192 256 N CB -0.871 37.751 38.487 0.226 0.000 1.463 256 N HN 0.199 nan 8.380 nan 0.000 0.539 257 V N -0.899 119.192 119.914 0.295 0.000 3.158 257 V HA 0.716 4.837 4.120 0.001 0.000 0.311 257 V C -0.758 175.418 176.094 0.136 0.000 1.181 257 V CA -0.975 61.435 62.300 0.184 0.000 1.054 257 V CB 2.016 33.897 31.823 0.097 0.000 1.085 257 V HN 0.260 nan 8.190 nan 0.000 0.446 258 Q N 0.743 120.553 119.800 0.017 0.000 2.313 258 Q HA 0.349 4.690 4.340 0.001 0.000 0.260 258 Q C -1.079 174.883 176.000 -0.063 0.000 0.972 258 Q CA -0.647 55.145 55.803 -0.018 0.000 0.886 258 Q CB 2.144 30.902 28.738 0.033 0.000 1.373 258 Q HN 0.953 nan 8.270 nan 0.000 0.416 259 K N 1.822 122.155 120.400 -0.112 0.000 2.491 259 K HA 0.165 4.486 4.320 0.001 0.000 0.279 259 K C 0.630 177.217 176.600 -0.021 0.000 1.026 259 K CA 1.841 58.081 56.287 -0.079 0.000 1.070 259 K CB -0.130 32.323 32.500 -0.080 0.000 0.887 259 K HN 0.894 nan 8.250 nan 0.000 0.481 260 G N 2.653 111.436 108.800 -0.028 0.000 2.175 260 G HA2 -0.205 3.756 3.960 0.001 0.000 0.244 260 G HA3 -0.205 3.756 3.960 0.001 0.000 0.244 260 G C -0.640 174.248 174.900 -0.020 0.000 0.982 260 G CA 0.304 45.395 45.100 -0.016 0.000 0.641 260 G HN 0.690 nan 8.290 nan 0.000 0.527 261 L N -3.154 118.052 121.223 -0.029 0.000 2.568 261 L HA 0.933 5.274 4.340 0.001 0.000 0.257 261 L C -0.815 176.028 176.870 -0.046 0.000 1.024 261 L CA -1.420 53.397 54.840 -0.039 0.000 0.854 261 L CB 1.593 43.626 42.059 -0.043 0.000 1.460 261 L HN 0.222 nan 8.230 nan 0.000 0.409 262 Q N 0.947 120.707 119.800 -0.065 0.000 2.356 262 Q HA 0.772 5.112 4.340 0.001 0.000 0.270 262 Q C -1.983 173.927 176.000 -0.151 0.000 1.058 262 Q CA -0.745 55.013 55.803 -0.076 0.000 0.802 262 Q CB 2.315 31.018 28.738 -0.057 0.000 1.303 262 Q HN 0.753 nan 8.270 nan 0.000 0.444 263 L N 2.451 123.522 121.223 -0.252 0.000 2.334 263 L HA 0.387 4.727 4.340 0.001 0.000 0.273 263 L C -0.457 176.059 176.870 -0.590 0.000 1.013 263 L CA -0.353 54.200 54.840 -0.478 0.000 0.816 263 L CB 1.651 43.273 42.059 -0.728 0.000 1.278 263 L HN 0.588 nan 8.230 nan 0.000 0.431 264 D N 1.003 121.132 120.400 -0.452 0.000 2.412 264 D HA 0.100 4.740 4.640 0.001 0.000 0.224 264 D C 0.327 176.432 176.300 -0.325 0.000 1.093 264 D CA -0.190 53.637 54.000 -0.288 0.000 0.850 264 D CB 0.618 41.306 40.800 -0.188 0.000 1.046 264 D HN 0.374 nan 8.370 nan 0.000 0.507 265 Y N 2.527 122.831 120.300 0.006 0.000 2.497 265 Y HA -0.087 4.464 4.550 0.002 0.000 0.292 265 Y C 2.311 178.251 175.900 0.067 0.000 1.137 265 Y CA 0.383 58.507 58.100 0.040 0.000 1.285 265 Y CB -0.069 38.419 38.460 0.048 0.000 0.991 265 Y HN 0.319 nan 8.280 nan 0.000 0.556 266 R N 0.755 121.335 120.500 0.134 0.000 2.057 266 R HA -0.103 4.238 4.340 0.001 0.000 0.229 266 R C 2.112 178.458 176.300 0.077 0.000 1.136 266 R CA 2.347 58.512 56.100 0.108 0.000 0.952 266 R CB -0.958 29.383 30.300 0.069 0.000 0.848 266 R HN 0.350 nan 8.270 nan 0.000 0.430 267 T N -4.692 109.871 114.554 0.014 0.000 3.015 267 T HA 0.283 4.634 4.350 0.001 0.000 0.250 267 T C 1.385 176.083 174.700 -0.003 0.000 1.057 267 T CA 0.451 62.553 62.100 0.003 0.000 1.066 267 T CB 0.405 69.227 68.868 -0.077 0.000 0.959 267 T HN 0.409 nan 8.240 nan 0.000 0.488 268 G N 1.324 110.074 108.800 -0.083 0.000 2.175 268 G HA2 -0.217 3.744 3.960 0.001 0.000 0.244 268 G HA3 -0.217 3.744 3.960 0.001 0.000 0.244 268 G C -0.218 174.521 174.900 -0.268 0.000 0.982 268 G CA -0.005 45.055 45.100 -0.067 0.000 0.641 268 G HN 0.659 nan 8.290 nan 0.000 0.527 269 E N -0.018 119.861 120.200 -0.536 0.000 2.392 269 E HA 0.405 4.755 4.350 0.001 0.000 0.264 269 E C 0.244 176.648 176.600 -0.326 0.000 1.024 269 E CA -0.039 55.982 56.400 -0.630 0.000 0.903 269 E CB 1.486 30.869 29.700 -0.528 0.000 0.963 269 E HN 0.160 nan 8.360 nan 0.000 0.432 270 V N 2.831 122.608 119.914 -0.230 0.000 2.547 270 V HA 0.309 4.430 4.120 0.001 0.000 0.299 270 V C -0.023 175.999 176.094 -0.121 0.000 1.040 270 V CA -0.562 61.638 62.300 -0.166 0.000 0.913 270 V CB 2.035 33.779 31.823 -0.132 0.000 0.992 270 V HN 0.669 nan 8.190 nan 0.000 0.449 271 T N 3.362 117.852 114.554 -0.107 0.000 2.841 271 T HA 0.456 4.806 4.350 0.001 0.000 0.285 271 T C -0.421 174.244 174.700 -0.058 0.000 0.991 271 T CA -0.354 61.701 62.100 -0.076 0.000 0.966 271 T CB 1.641 70.464 68.868 -0.074 0.000 0.962 271 T HN 0.340 nan 8.240 nan 0.000 0.438 272 V N 4.007 123.896 119.914 -0.042 0.000 2.530 272 V HA 0.283 4.404 4.120 0.001 0.000 0.282 272 V C 1.539 177.616 176.094 -0.028 0.000 1.048 272 V CA 0.011 62.293 62.300 -0.030 0.000 0.997 272 V CB 1.146 32.957 31.823 -0.019 0.000 0.987 272 V HN 1.151 nan 8.190 nan 0.000 0.477 273 T N 0.707 115.245 114.554 -0.026 0.000 3.044 273 T HA 0.261 4.612 4.350 0.001 0.000 0.260 273 T C 0.393 175.082 174.700 -0.020 0.000 1.019 273 T CA -0.064 62.022 62.100 -0.025 0.000 0.921 273 T CB 0.255 69.106 68.868 -0.029 0.000 1.053 273 T HN 0.545 nan 8.240 nan 0.000 0.533 274 Q N 0.000 119.791 119.800 -0.015 0.000 2.315 274 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 274 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 274 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 274 Q HN 0.000 nan 8.270 nan 0.000 0.481