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 2zqr_1_D DATA FIRST_RESID 75 DATA SEQUENCE DELRVRHLEE ENRGIVVLGI NRAYGKNSLS KNLIKMLSKA VDALKSDKKV DATA SEQUENCE RTIIIRSEVP GIFCAGADLK ERAKMSSSEV GPFVSKIRAV INDIANLPVP DATA SEQUENCE TIAAIDGLAL GGGLELALAC DIRVAASSAK MGLVETKLAI IPGGGGTQRL DATA SEQUENCE PRAIGMSLAK ELIFSARVLD GKEAKAVGLI SHVLEQNQEG DAAYRKALDL DATA SEQUENCE AREFLPQGPV AMRVAKLAIN QGMEVDLVTG LAIEEACYAQ TIPTKDRLEG DATA SEQUENCE LLAFKEKRPP RYKGE 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 75 D HA 0.000 nan 4.640 nan 0.000 0.175 75 D C 0.000 176.317 176.300 0.029 0.000 2.045 75 D CA 0.000 54.014 54.000 0.023 0.000 0.868 75 D CB 0.000 40.817 40.800 0.028 0.000 0.688 76 E N -0.096 120.125 120.200 0.035 0.000 2.472 76 E HA 0.250 4.593 4.350 -0.010 0.000 0.196 76 E C -0.088 176.506 176.600 -0.010 0.000 1.033 76 E CA 0.008 56.423 56.400 0.026 0.000 0.886 76 E CB 1.170 30.901 29.700 0.051 0.000 0.944 76 E HN 0.093 nan 8.360 nan 0.000 0.492 77 L N 1.257 122.477 121.223 -0.004 0.000 2.372 77 L HA 0.384 4.718 4.340 -0.010 0.000 0.273 77 L C -1.379 175.489 176.870 -0.002 0.000 0.989 77 L CA -0.782 54.050 54.840 -0.013 0.000 0.841 77 L CB 1.101 43.155 42.059 -0.007 0.000 1.225 77 L HN -0.304 nan 8.230 nan 0.000 0.414 78 R N 3.468 123.963 120.500 -0.008 0.000 2.207 78 R HA 0.614 4.948 4.340 -0.010 0.000 0.334 78 R C -1.041 175.274 176.300 0.024 0.000 1.013 78 R CA -0.423 55.680 56.100 0.004 0.000 0.858 78 R CB 1.484 31.779 30.300 -0.007 0.000 1.094 78 R HN 0.433 nan 8.270 nan 0.000 0.457 79 V N 5.378 125.318 119.914 0.044 0.000 2.364 79 V HA 0.484 4.598 4.120 -0.010 0.000 0.272 79 V C -0.052 176.114 176.094 0.120 0.000 1.036 79 V CA -0.594 61.760 62.300 0.089 0.000 0.880 79 V CB 0.946 32.830 31.823 0.102 0.000 0.991 79 V HN 0.710 nan 8.190 nan 0.000 0.460 80 R N 3.025 123.625 120.500 0.168 0.000 2.538 80 R HA 0.536 4.869 4.340 -0.010 0.000 0.292 80 R C -0.929 175.542 176.300 0.285 0.000 1.008 80 R CA -0.640 55.568 56.100 0.180 0.000 0.896 80 R CB 1.088 31.446 30.300 0.097 0.000 1.187 80 R HN 0.747 nan 8.270 nan 0.000 0.440 81 H N 4.571 123.659 119.070 0.031 0.000 2.787 81 H HA 0.204 4.753 4.556 -0.011 0.000 0.275 81 H C 0.261 175.610 175.328 0.034 0.000 1.183 81 H CA -0.773 55.295 56.048 0.033 0.000 1.290 81 H CB 0.866 30.644 29.762 0.027 0.000 1.438 81 H HN 0.256 nan 8.280 nan 0.000 0.487 82 L N 2.899 124.205 121.223 0.138 0.000 2.472 82 L HA 0.030 4.364 4.340 -0.010 0.000 0.273 82 L C 0.849 177.767 176.870 0.080 0.000 1.254 82 L CA 0.557 55.454 54.840 0.095 0.000 0.823 82 L CB 0.251 42.356 42.059 0.078 0.000 1.096 82 L HN 0.720 nan 8.230 nan 0.000 0.521 83 E N -0.575 119.660 120.200 0.058 0.000 2.456 83 E HA 0.329 4.673 4.350 -0.010 0.000 0.278 83 E C -1.409 175.209 176.600 0.031 0.000 1.034 83 E CA -1.078 55.349 56.400 0.045 0.000 0.846 83 E CB 1.143 30.870 29.700 0.045 0.000 1.460 83 E HN 0.596 nan 8.360 nan 0.000 0.463 84 E N 1.091 121.305 120.200 0.024 0.000 3.055 84 E HA -0.366 3.978 4.350 -0.010 0.000 0.241 84 E C 0.321 176.927 176.600 0.010 0.000 2.002 84 E CA 1.312 57.721 56.400 0.015 0.000 0.930 84 E CB -1.434 28.275 29.700 0.014 0.000 0.925 84 E HN 0.899 nan 8.360 nan 0.000 0.337 85 E N 1.704 121.908 120.200 0.005 0.000 4.756 85 E HA -0.387 3.956 4.350 -0.010 0.000 0.242 85 E C -0.181 176.415 176.600 -0.006 0.000 0.834 85 E CA 1.665 58.062 56.400 -0.004 0.000 2.024 85 E CB -1.611 28.084 29.700 -0.008 0.000 1.768 85 E HN 0.632 nan 8.360 nan 0.000 0.481 86 N N 1.133 119.835 118.700 0.002 0.000 2.187 86 N HA 0.091 4.825 4.740 -0.010 0.000 0.212 86 N C -0.186 175.335 175.510 0.017 0.000 1.152 86 N CA 0.561 53.612 53.050 0.002 0.000 0.872 86 N CB 0.241 38.732 38.487 0.006 0.000 1.025 86 N HN 0.422 nan 8.380 nan 0.000 0.514 87 R N 0.263 120.776 120.500 0.022 0.000 2.504 87 R HA 0.263 4.597 4.340 -0.010 0.000 0.291 87 R C 0.937 177.254 176.300 0.029 0.000 0.974 87 R CA 1.033 57.151 56.100 0.031 0.000 1.077 87 R CB -0.095 30.222 30.300 0.029 0.000 0.926 87 R HN 0.048 nan 8.270 nan 0.000 0.407 88 G N 2.938 111.755 108.800 0.029 0.000 2.307 88 G HA2 -0.225 3.728 3.960 -0.010 0.000 0.210 88 G HA3 -0.225 3.728 3.960 -0.010 0.000 0.210 88 G C 0.166 175.066 174.900 0.000 0.000 1.005 88 G CA -0.163 44.949 45.100 0.019 0.000 0.634 88 G HN 0.558 nan 8.290 nan 0.000 0.496 89 I N 2.201 122.775 120.570 0.007 0.000 2.428 89 I HA 0.544 4.708 4.170 -0.010 0.000 0.289 89 I C 0.716 176.826 176.117 -0.013 0.000 1.019 89 I CA -0.954 60.348 61.300 0.004 0.000 1.351 89 I CB 1.648 39.655 38.000 0.012 0.000 1.412 89 I HN 0.257 nan 8.210 nan 0.000 0.513 90 V N 4.511 124.403 119.914 -0.037 0.000 2.823 90 V HA 0.702 4.815 4.120 -0.010 0.000 0.312 90 V C -0.631 175.481 176.094 0.030 0.000 1.072 90 V CA -0.585 61.681 62.300 -0.057 0.000 0.937 90 V CB 1.965 33.639 31.823 -0.250 0.000 1.013 90 V HN 0.421 nan 8.190 nan 0.000 0.430 91 V N 5.040 125.000 119.914 0.077 0.000 2.540 91 V HA 0.471 4.584 4.120 -0.010 0.000 0.302 91 V C -0.429 175.710 176.094 0.074 0.000 1.035 91 V CA -0.637 61.725 62.300 0.104 0.000 0.873 91 V CB 1.721 33.637 31.823 0.156 0.000 0.992 91 V HN 0.793 nan 8.190 nan 0.000 0.428 92 L N 4.466 125.727 121.223 0.064 0.000 2.259 92 L HA 0.557 4.890 4.340 -0.010 0.000 0.288 92 L C 0.706 177.580 176.870 0.006 0.000 1.051 92 L CA 0.426 55.287 54.840 0.034 0.000 0.824 92 L CB 0.876 42.954 42.059 0.031 0.000 1.206 92 L HN 0.827 nan 8.230 nan 0.000 0.429 93 G N 5.610 114.400 108.800 -0.016 0.000 2.347 93 G HA2 0.541 4.495 3.960 -0.010 0.000 0.314 93 G HA3 0.541 4.495 3.960 -0.010 0.000 0.314 93 G C -0.163 174.692 174.900 -0.075 0.000 1.126 93 G CA -0.425 44.642 45.100 -0.056 0.000 0.929 93 G HN 0.535 nan 8.290 nan 0.000 0.441 94 I N 2.691 123.188 120.570 -0.121 0.000 2.291 94 I HA 0.156 4.320 4.170 -0.010 0.000 0.292 94 I C 0.221 176.261 176.117 -0.128 0.000 1.064 94 I CA -0.296 60.919 61.300 -0.141 0.000 1.269 94 I CB 0.909 38.773 38.000 -0.228 0.000 1.418 94 I HN 0.474 nan 8.210 nan 0.000 0.485 95 N N 7.501 126.146 118.700 -0.092 0.000 2.518 95 N HA 0.406 5.140 4.740 -0.010 0.000 0.254 95 N C -0.348 175.112 175.510 -0.083 0.000 0.979 95 N CA -0.555 52.451 53.050 -0.074 0.000 0.930 95 N CB 0.674 39.139 38.487 -0.038 0.000 1.152 95 N HN 0.603 nan 8.380 nan 0.000 0.505 96 R N 3.415 123.830 120.500 -0.142 0.000 2.606 96 R HA 0.156 4.490 4.340 -0.010 0.000 0.202 96 R C -0.130 175.964 176.300 -0.344 0.000 1.371 96 R CA -0.083 55.841 56.100 -0.294 0.000 1.355 96 R CB -0.332 29.760 30.300 -0.346 0.000 1.477 96 R HN 0.562 nan 8.270 nan 0.000 0.775 97 A N 0.710 123.432 122.820 -0.163 0.000 2.015 97 A HA -0.177 4.137 4.320 -0.010 0.000 0.219 97 A C 1.322 178.864 177.584 -0.071 0.000 1.163 97 A CA 1.153 53.134 52.037 -0.094 0.000 0.646 97 A CB -0.535 18.456 19.000 -0.016 0.000 0.806 97 A HN 0.701 nan 8.150 nan 0.000 0.448 98 Y N -1.410 118.884 120.300 -0.011 0.000 2.665 98 Y HA 0.373 4.920 4.550 -0.005 0.000 0.320 98 Y C 1.027 176.923 175.900 -0.006 0.000 1.204 98 Y CA -0.003 58.092 58.100 -0.008 0.000 1.315 98 Y CB -0.745 37.710 38.460 -0.008 0.000 1.033 98 Y HN 0.077 nan 8.280 nan 0.000 0.509 99 G N -0.160 108.475 108.800 -0.276 0.000 4.818 99 G HA2 0.104 4.058 3.960 -0.010 0.000 0.253 99 G HA3 0.104 4.058 3.960 -0.010 0.000 0.253 99 G C 0.145 174.954 174.900 -0.152 0.000 0.986 99 G CA -0.651 44.328 45.100 -0.202 0.000 0.785 99 G HN 0.015 nan 8.290 nan 0.000 0.325 100 K N 0.378 120.701 120.400 -0.129 0.000 3.160 100 K HA -0.217 4.097 4.320 -0.010 0.000 0.280 100 K C 0.758 177.290 176.600 -0.113 0.000 1.154 100 K CA 0.875 57.110 56.287 -0.086 0.000 0.822 100 K CB -1.770 30.705 32.500 -0.041 0.000 1.239 100 K HN 0.520 nan 8.250 nan 0.000 0.489 101 N N -1.076 117.516 118.700 -0.179 0.000 2.713 101 N HA -0.183 4.551 4.740 -0.010 0.000 0.251 101 N C -0.116 175.312 175.510 -0.137 0.000 1.117 101 N CA 1.418 54.357 53.050 -0.185 0.000 0.770 101 N CB -1.328 37.046 38.487 -0.189 0.000 1.137 101 N HN 0.738 nan 8.380 nan 0.000 0.566 102 S N -0.436 115.198 115.700 -0.110 0.000 2.559 102 S HA 0.113 4.577 4.470 -0.010 0.000 0.282 102 S C 0.626 175.209 174.600 -0.028 0.000 1.336 102 S CA -0.438 57.733 58.200 -0.048 0.000 1.037 102 S CB 0.667 63.849 63.200 -0.030 0.000 0.853 102 S HN 0.301 nan 8.310 nan 0.000 0.523 103 L N 3.376 124.614 121.223 0.026 0.000 2.385 103 L HA 0.209 4.543 4.340 -0.010 0.000 0.285 103 L C 0.936 177.910 176.870 0.173 0.000 1.125 103 L CA -0.426 54.454 54.840 0.066 0.000 0.890 103 L CB -0.392 41.701 42.059 0.058 0.000 1.251 103 L HN 0.890 nan 8.230 nan 0.000 0.445 104 S N 1.126 116.902 115.700 0.127 0.000 2.616 104 S HA 0.232 4.696 4.470 -0.010 0.000 0.277 104 S C 1.011 175.758 174.600 0.245 0.000 1.234 104 S CA -0.841 57.450 58.200 0.150 0.000 1.028 104 S CB 1.738 64.985 63.200 0.077 0.000 0.988 104 S HN 0.685 nan 8.310 nan 0.000 0.522 105 K N 1.813 122.362 120.400 0.248 0.000 2.218 105 K HA -0.213 4.100 4.320 -0.010 0.000 0.205 105 K C 1.517 178.231 176.600 0.190 0.000 1.046 105 K CA 1.986 58.487 56.287 0.355 0.000 0.933 105 K CB -0.382 32.215 32.500 0.161 0.000 0.728 105 K HN 0.575 nan 8.250 nan 0.000 0.454 106 N N 0.283 119.056 118.700 0.121 0.000 2.251 106 N HA -0.072 4.662 4.740 -0.010 0.000 0.181 106 N C 1.611 177.164 175.510 0.072 0.000 1.019 106 N CA 0.910 54.012 53.050 0.086 0.000 0.862 106 N CB -0.061 38.472 38.487 0.077 0.000 0.992 106 N HN 0.279 nan 8.380 nan 0.000 0.429 107 L N 1.761 123.025 121.223 0.069 0.000 2.046 107 L HA -0.054 4.280 4.340 -0.010 0.000 0.208 107 L C 2.062 178.949 176.870 0.028 0.000 1.077 107 L CA 1.264 56.124 54.840 0.034 0.000 0.747 107 L CB -0.761 41.302 42.059 0.007 0.000 0.896 107 L HN 0.106 nan 8.230 nan 0.000 0.432 108 I N -0.251 120.349 120.570 0.049 0.000 2.179 108 I HA -0.289 3.875 4.170 -0.010 0.000 0.242 108 I C 2.429 178.556 176.117 0.017 0.000 1.088 108 I CA 1.239 62.549 61.300 0.016 0.000 1.357 108 I CB -1.193 36.804 38.000 -0.004 0.000 1.051 108 I HN 0.355 nan 8.210 nan 0.000 0.409 109 K N 0.401 120.826 120.400 0.043 0.000 2.015 109 K HA -0.228 4.085 4.320 -0.010 0.000 0.216 109 K C 2.167 178.781 176.600 0.023 0.000 1.052 109 K CA 1.802 58.110 56.287 0.036 0.000 0.937 109 K CB -0.276 32.252 32.500 0.048 0.000 0.719 109 K HN 0.256 nan 8.250 nan 0.000 0.446 110 M N 0.363 119.977 119.600 0.024 0.000 2.065 110 M HA -0.193 4.281 4.480 -0.010 0.000 0.259 110 M C 2.377 178.685 176.300 0.012 0.000 1.069 110 M CA 1.291 56.602 55.300 0.018 0.000 1.110 110 M CB -0.468 32.143 32.600 0.019 0.000 1.328 110 M HN 0.117 nan 8.290 nan 0.000 0.405 111 L N -0.010 121.216 121.223 0.005 0.000 2.089 111 L HA -0.229 4.105 4.340 -0.010 0.000 0.213 111 L C 2.655 179.525 176.870 0.001 0.000 1.079 111 L CA 1.998 56.837 54.840 -0.001 0.000 0.758 111 L CB -0.695 41.356 42.059 -0.012 0.000 0.891 111 L HN 0.267 nan 8.230 nan 0.000 0.433 112 S N -1.190 114.509 115.700 -0.001 0.000 2.368 112 S HA -0.176 4.288 4.470 -0.010 0.000 0.224 112 S C 2.015 176.618 174.600 0.005 0.000 1.029 112 S CA 1.348 59.546 58.200 -0.002 0.000 0.988 112 S CB -0.143 63.053 63.200 -0.006 0.000 0.838 112 S HN 0.533 nan 8.310 nan 0.000 0.462 113 K N 0.770 121.176 120.400 0.010 0.000 2.103 113 K HA 0.092 4.406 4.320 -0.010 0.000 0.204 113 K C 2.368 178.979 176.600 0.019 0.000 1.052 113 K CA 0.994 57.289 56.287 0.014 0.000 0.945 113 K CB -0.285 32.224 32.500 0.016 0.000 0.722 113 K HN 0.402 nan 8.250 nan 0.000 0.443 114 A N 1.149 123.982 122.820 0.021 0.000 1.873 114 A HA -0.097 4.217 4.320 -0.010 0.000 0.215 114 A C 2.331 179.932 177.584 0.028 0.000 1.186 114 A CA 1.236 53.291 52.037 0.030 0.000 0.616 114 A CB -0.599 18.418 19.000 0.029 0.000 0.823 114 A HN 0.057 nan 8.150 nan 0.000 0.442 115 V N 0.406 120.331 119.914 0.018 0.000 2.626 115 V HA -0.203 3.911 4.120 -0.010 0.000 0.252 115 V C 1.861 177.963 176.094 0.012 0.000 1.067 115 V CA 2.267 64.575 62.300 0.014 0.000 1.081 115 V CB -0.820 31.008 31.823 0.008 0.000 0.686 115 V HN 0.500 nan 8.190 nan 0.000 0.468 116 D N -0.011 120.397 120.400 0.012 0.000 2.277 116 D HA 0.046 4.680 4.640 -0.010 0.000 0.208 116 D C 2.089 178.398 176.300 0.016 0.000 0.962 116 D CA 1.136 55.143 54.000 0.011 0.000 0.865 116 D CB 0.005 40.810 40.800 0.009 0.000 0.939 116 D HN 0.426 nan 8.370 nan 0.000 0.510 117 A N -0.178 122.656 122.820 0.023 0.000 1.943 117 A HA 0.067 4.381 4.320 -0.010 0.000 0.213 117 A C 2.033 179.638 177.584 0.035 0.000 1.181 117 A CA 0.249 52.305 52.037 0.031 0.000 0.653 117 A CB -0.470 18.555 19.000 0.041 0.000 0.833 117 A HN 0.166 nan 8.150 nan 0.000 0.451 118 L N -0.312 120.930 121.223 0.031 0.000 2.187 118 L HA -0.198 4.136 4.340 -0.010 0.000 0.213 118 L C 2.374 179.249 176.870 0.008 0.000 1.100 118 L CA 1.334 56.185 54.840 0.018 0.000 0.765 118 L CB -0.431 41.631 42.059 0.006 0.000 0.904 118 L HN 0.383 nan 8.230 nan 0.000 0.437 119 K N -0.109 120.297 120.400 0.009 0.000 2.209 119 K HA -0.133 4.181 4.320 -0.010 0.000 0.204 119 K C 2.148 178.751 176.600 0.005 0.000 1.048 119 K CA 1.691 57.980 56.287 0.004 0.000 0.940 119 K CB -0.017 32.485 32.500 0.003 0.000 0.729 119 K HN 0.406 nan 8.250 nan 0.000 0.451 120 S N -0.045 115.662 115.700 0.012 0.000 2.517 120 S HA -0.020 4.443 4.470 -0.010 0.000 0.214 120 S C 0.514 175.126 174.600 0.019 0.000 0.991 120 S CA -0.356 57.852 58.200 0.013 0.000 0.906 120 S CB 0.091 63.301 63.200 0.016 0.000 0.789 120 S HN 0.101 nan 8.310 nan 0.000 0.513 121 D N 2.031 122.445 120.400 0.024 0.000 2.472 121 D HA 0.114 4.748 4.640 -0.010 0.000 0.248 121 D C 0.705 177.015 176.300 0.018 0.000 1.174 121 D CA 0.302 54.322 54.000 0.033 0.000 0.883 121 D CB 0.968 41.784 40.800 0.026 0.000 1.149 121 D HN 0.143 nan 8.370 nan 0.000 0.488 122 K N 3.014 123.429 120.400 0.025 0.000 2.044 122 K HA -0.102 4.212 4.320 -0.010 0.000 0.204 122 K C 2.002 178.612 176.600 0.016 0.000 1.049 122 K CA 1.089 57.387 56.287 0.017 0.000 0.945 122 K CB 0.141 32.653 32.500 0.020 0.000 0.724 122 K HN 0.461 nan 8.250 nan 0.000 0.440 123 K N 0.921 121.338 120.400 0.027 0.000 2.211 123 K HA -0.029 4.284 4.320 -0.010 0.000 0.203 123 K C 0.498 177.100 176.600 0.004 0.000 1.050 123 K CA 0.824 57.127 56.287 0.027 0.000 0.945 123 K CB -0.793 31.738 32.500 0.052 0.000 0.732 123 K HN 0.040 nan 8.250 nan 0.000 0.451 124 V N 0.637 120.535 119.914 -0.026 0.000 2.644 124 V HA 0.022 4.136 4.120 -0.010 0.000 0.305 124 V C 0.679 176.764 176.094 -0.016 0.000 1.053 124 V CA -0.143 62.124 62.300 -0.055 0.000 1.186 124 V CB 0.525 32.296 31.823 -0.086 0.000 0.895 124 V HN 0.290 nan 8.190 nan 0.000 0.490 125 R N 1.969 122.469 120.500 -0.001 0.000 2.453 125 R HA 0.322 4.656 4.340 -0.010 0.000 0.233 125 R C -0.102 176.229 176.300 0.051 0.000 0.895 125 R CA 0.288 56.404 56.100 0.028 0.000 1.028 125 R CB 1.093 31.423 30.300 0.049 0.000 1.255 125 R HN 0.840 nan 8.270 nan 0.000 0.571 126 T N 0.584 115.165 114.554 0.045 0.000 3.087 126 T HA 0.416 4.759 4.350 -0.010 0.000 0.351 126 T C -1.218 173.508 174.700 0.044 0.000 1.520 126 T CA -0.529 61.619 62.100 0.079 0.000 1.111 126 T CB 2.258 71.223 68.868 0.162 0.000 1.353 126 T HN -0.062 nan 8.240 nan 0.000 0.481 127 I N 2.509 123.112 120.570 0.054 0.000 2.530 127 I HA 0.605 4.769 4.170 -0.010 0.000 0.297 127 I C -0.779 175.383 176.117 0.075 0.000 1.011 127 I CA -1.050 60.276 61.300 0.044 0.000 1.107 127 I CB 1.964 39.981 38.000 0.030 0.000 1.285 127 I HN 0.467 nan 8.210 nan 0.000 0.436 128 I N 6.160 126.783 120.570 0.088 0.000 2.439 128 I HA 0.317 4.481 4.170 -0.010 0.000 0.285 128 I C -0.937 175.267 176.117 0.145 0.000 1.021 128 I CA -0.629 60.745 61.300 0.124 0.000 1.091 128 I CB 1.879 39.967 38.000 0.147 0.000 1.242 128 I HN 0.291 nan 8.210 nan 0.000 0.439 129 I N 7.142 127.808 120.570 0.159 0.000 2.325 129 I HA 0.327 4.491 4.170 -0.010 0.000 0.291 129 I C 0.274 176.539 176.117 0.246 0.000 1.019 129 I CA 0.056 61.456 61.300 0.166 0.000 1.302 129 I CB 0.611 38.721 38.000 0.183 0.000 1.401 129 I HN 0.598 nan 8.210 nan 0.000 0.485 130 R N 3.662 124.251 120.500 0.148 0.000 2.817 130 R HA 0.810 5.144 4.340 -0.010 0.000 0.268 130 R C -1.017 175.255 176.300 -0.045 0.000 1.027 130 R CA -0.846 55.346 56.100 0.152 0.000 0.928 130 R CB 1.194 31.572 30.300 0.130 0.000 1.228 130 R HN 0.368 nan 8.270 nan 0.000 0.469 131 S N -0.553 115.123 115.700 -0.041 0.000 2.451 131 S HA 0.258 4.722 4.470 -0.010 0.000 0.301 131 S C -0.217 174.325 174.600 -0.097 0.000 1.116 131 S CA -0.704 57.419 58.200 -0.127 0.000 1.093 131 S CB 1.071 64.203 63.200 -0.114 0.000 1.017 131 S HN 0.694 nan 8.310 nan 0.000 0.482 132 E N 2.703 122.837 120.200 -0.110 0.000 2.489 132 E HA 0.094 4.438 4.350 -0.010 0.000 0.193 132 E C -0.345 176.213 176.600 -0.071 0.000 1.057 132 E CA 0.213 56.550 56.400 -0.104 0.000 0.866 132 E CB 0.489 30.132 29.700 -0.096 0.000 0.916 132 E HN 0.406 nan 8.360 nan 0.000 0.500 133 V N 3.754 123.629 119.914 -0.064 0.000 2.318 133 V HA 0.182 4.296 4.120 -0.010 0.000 0.271 133 V C -2.272 173.809 176.094 -0.022 0.000 1.030 133 V CA -1.923 60.351 62.300 -0.043 0.000 0.844 133 V CB 0.838 32.628 31.823 -0.055 0.000 1.015 133 V HN -0.053 nan 8.190 nan 0.000 0.460 134 P HA 0.219 nan 4.420 nan 0.000 0.267 134 P C 1.095 178.406 177.300 0.019 0.000 1.200 134 P CA 1.187 64.293 63.100 0.009 0.000 0.772 134 P CB 0.734 32.438 31.700 0.006 0.000 0.855 135 G N 1.637 110.458 108.800 0.034 0.000 2.212 135 G HA2 -0.208 3.746 3.960 -0.010 0.000 0.266 135 G HA3 -0.208 3.746 3.960 -0.010 0.000 0.266 135 G C 0.050 174.979 174.900 0.049 0.000 0.978 135 G CA -0.216 44.907 45.100 0.038 0.000 0.632 135 G HN 0.482 nan 8.290 nan 0.000 0.537 136 I N -0.370 120.230 120.570 0.051 0.000 2.534 136 I HA 0.489 4.653 4.170 -0.010 0.000 0.288 136 I C 0.576 176.744 176.117 0.086 0.000 1.077 136 I CA -1.012 60.322 61.300 0.057 0.000 1.051 136 I CB 1.370 39.375 38.000 0.007 0.000 1.234 136 I HN -0.004 nan 8.210 nan 0.000 0.425 137 F N 5.612 125.558 119.950 -0.007 0.000 2.298 137 F HA 0.324 4.828 4.527 -0.039 0.000 0.282 137 F C 0.638 176.432 175.800 -0.011 0.000 1.045 137 F CA 0.261 58.258 58.000 -0.005 0.000 1.280 137 F CB 0.610 39.613 39.000 0.005 0.000 1.114 137 F HN 0.484 nan 8.300 nan 0.000 0.546 138 C N 0.618 119.946 119.300 0.045 0.000 3.252 138 C HA 0.578 5.032 4.460 -0.010 0.000 0.447 138 C C 0.498 175.532 174.990 0.073 0.000 0.926 138 C CA -0.460 58.535 59.018 -0.039 0.000 1.211 138 C CB 0.057 27.709 27.740 -0.146 0.000 1.616 138 C HN 0.658 nan 8.230 nan 0.000 0.626 139 A N 3.686 126.522 122.820 0.026 0.000 2.251 139 A HA 0.642 4.956 4.320 -0.010 0.000 0.209 139 A C 1.511 179.119 177.584 0.040 0.000 1.187 139 A CA 1.552 53.613 52.037 0.039 0.000 0.823 139 A CB -0.750 18.263 19.000 0.021 0.000 0.846 139 A HN 2.875 nan 8.150 nan 0.000 0.486 140 G N -1.155 107.668 108.800 0.037 0.000 2.482 140 G HA2 0.332 4.286 3.960 -0.010 0.000 0.214 140 G HA3 0.332 4.286 3.960 -0.010 0.000 0.214 140 G C 0.248 175.178 174.900 0.050 0.000 1.271 140 G CA -0.348 44.779 45.100 0.045 0.000 0.944 140 G HN 1.598 nan 8.290 nan 0.000 0.568 141 A N -0.063 122.803 122.820 0.077 0.000 2.425 141 A HA 0.534 4.848 4.320 -0.010 0.000 0.249 141 A C 0.364 177.998 177.584 0.085 0.000 1.084 141 A CA 1.064 53.178 52.037 0.129 0.000 0.781 141 A CB 0.400 19.518 19.000 0.196 0.000 1.019 141 A HN 1.426 nan 8.150 nan 0.000 0.490 142 D N 1.953 122.399 120.400 0.076 0.000 2.342 142 D HA 0.241 4.875 4.640 -0.010 0.000 0.260 142 D C 0.934 177.243 176.300 0.015 0.000 1.278 142 D CA -0.287 53.730 54.000 0.029 0.000 0.910 142 D CB 0.138 40.946 40.800 0.013 0.000 1.079 142 D HN 0.320 nan 8.370 nan 0.000 0.496 143 L N 4.086 125.319 121.223 0.017 0.000 2.021 143 L HA -0.219 4.115 4.340 -0.010 0.000 0.215 143 L C 2.311 179.177 176.870 -0.005 0.000 1.074 143 L CA 1.683 56.530 54.840 0.011 0.000 0.760 143 L CB -0.788 41.279 42.059 0.014 0.000 0.889 143 L HN 0.386 nan 8.230 nan 0.000 0.433 144 K N 0.086 120.483 120.400 -0.005 0.000 1.987 144 K HA -0.215 4.099 4.320 -0.010 0.000 0.216 144 K C 2.111 178.690 176.600 -0.035 0.000 1.051 144 K CA 1.956 58.236 56.287 -0.012 0.000 0.942 144 K CB -0.411 32.090 32.500 0.001 0.000 0.722 144 K HN 0.362 nan 8.250 nan 0.000 0.444 145 E N 0.143 120.310 120.200 -0.055 0.000 2.130 145 E HA -0.275 4.068 4.350 -0.010 0.000 0.196 145 E C 2.145 178.662 176.600 -0.139 0.000 0.998 145 E CA 1.104 57.439 56.400 -0.108 0.000 0.806 145 E CB -0.094 29.508 29.700 -0.163 0.000 0.738 145 E HN 0.121 nan 8.360 nan 0.000 0.459 146 R N 1.400 121.830 120.500 -0.116 0.000 2.080 146 R HA -0.101 4.232 4.340 -0.010 0.000 0.236 146 R C 1.948 178.212 176.300 -0.059 0.000 1.137 146 R CA 1.818 57.861 56.100 -0.094 0.000 0.943 146 R CB -0.853 29.429 30.300 -0.030 0.000 0.846 146 R HN 0.122 nan 8.270 nan 0.000 0.431 147 A N 0.021 122.818 122.820 -0.037 0.000 2.259 147 A HA -0.074 4.240 4.320 -0.010 0.000 0.212 147 A C 1.679 179.245 177.584 -0.031 0.000 1.178 147 A CA 1.164 53.187 52.037 -0.024 0.000 0.734 147 A CB -0.468 18.523 19.000 -0.014 0.000 0.774 147 A HN 0.354 nan 8.150 nan 0.000 0.481 148 K N -0.705 119.666 120.400 -0.048 0.000 2.414 148 K HA 0.314 4.628 4.320 -0.010 0.000 0.204 148 K C -0.355 176.210 176.600 -0.058 0.000 1.026 148 K CA -0.149 56.109 56.287 -0.048 0.000 1.108 148 K CB 0.113 32.581 32.500 -0.053 0.000 0.855 148 K HN 0.508 nan 8.250 nan 0.000 0.517 149 M N 1.615 121.177 119.600 -0.062 0.000 2.336 149 M HA 0.188 4.662 4.480 -0.010 0.000 0.342 149 M C 0.134 176.417 176.300 -0.028 0.000 1.128 149 M CA -0.779 54.485 55.300 -0.060 0.000 1.016 149 M CB 1.882 34.429 32.600 -0.088 0.000 1.665 149 M HN -0.021 nan 8.290 nan 0.000 0.445 150 S N 1.310 117.000 115.700 -0.018 0.000 2.624 150 S HA 0.292 4.756 4.470 -0.010 0.000 0.263 150 S C 0.972 175.574 174.600 0.004 0.000 1.287 150 S CA -0.628 57.568 58.200 -0.006 0.000 0.990 150 S CB 1.220 64.418 63.200 -0.003 0.000 0.950 150 S HN 0.704 nan 8.310 nan 0.000 0.561 151 S N 1.812 117.517 115.700 0.008 0.000 2.380 151 S HA -0.217 4.247 4.470 -0.010 0.000 0.229 151 S C 2.356 176.969 174.600 0.021 0.000 1.050 151 S CA 2.135 60.343 58.200 0.015 0.000 1.100 151 S CB -1.172 62.036 63.200 0.013 0.000 0.984 151 S HN 1.024 nan 8.310 nan 0.000 0.434 152 S N 1.492 117.203 115.700 0.019 0.000 2.420 152 S HA -0.194 4.270 4.470 -0.010 0.000 0.237 152 S C 1.516 176.136 174.600 0.034 0.000 1.023 152 S CA 1.438 59.652 58.200 0.023 0.000 0.991 152 S CB -0.514 62.697 63.200 0.018 0.000 0.792 152 S HN 0.663 nan 8.310 nan 0.000 0.488 153 E N 0.772 120.991 120.200 0.032 0.000 2.140 153 E HA 0.047 4.391 4.350 -0.010 0.000 0.191 153 E C 2.128 178.780 176.600 0.087 0.000 0.973 153 E CA 0.687 57.115 56.400 0.046 0.000 0.829 153 E CB -0.333 29.375 29.700 0.012 0.000 0.781 153 E HN 0.367 nan 8.360 nan 0.000 0.466 154 V N 1.597 121.554 119.914 0.071 0.000 2.215 154 V HA -0.321 3.793 4.120 -0.010 0.000 0.249 154 V C 2.435 178.617 176.094 0.147 0.000 1.054 154 V CA 2.314 64.680 62.300 0.110 0.000 1.012 154 V CB -1.347 30.519 31.823 0.071 0.000 0.639 154 V HN 0.454 nan 8.190 nan 0.000 0.448 155 G N 0.549 109.405 108.800 0.092 0.000 2.491 155 G HA2 -0.240 3.714 3.960 -0.010 0.000 0.218 155 G HA3 -0.240 3.714 3.960 -0.010 0.000 0.218 155 G C -0.141 174.804 174.900 0.076 0.000 1.180 155 G CA 1.430 46.574 45.100 0.072 0.000 0.774 155 G HN 0.542 nan 8.290 nan 0.000 0.562 156 P HA -0.143 nan 4.420 nan 0.000 0.216 156 P C 1.560 178.917 177.300 0.096 0.000 1.153 156 P CA 0.865 64.010 63.100 0.076 0.000 0.858 156 P CB -0.121 31.628 31.700 0.082 0.000 0.789 157 F N 0.025 119.980 119.950 0.008 0.000 2.113 157 F HA -0.150 4.396 4.527 0.031 0.000 0.297 157 F C 1.954 177.759 175.800 0.008 0.000 1.103 157 F CA 1.222 59.227 58.000 0.008 0.000 1.248 157 F CB -0.871 38.134 39.000 0.008 0.000 0.999 157 F HN -0.323 nan 8.300 nan 0.000 0.475 158 V N -0.457 119.453 119.914 -0.006 0.000 2.469 158 V HA -0.285 3.829 4.120 -0.010 0.000 0.251 158 V C 2.422 178.429 176.094 -0.145 0.000 1.064 158 V CA 2.027 64.268 62.300 -0.098 0.000 1.066 158 V CB -1.085 30.758 31.823 0.033 0.000 0.667 158 V HN 0.348 nan 8.190 nan 0.000 0.461 159 S N -0.687 114.958 115.700 -0.091 0.000 2.423 159 S HA -0.196 4.268 4.470 -0.010 0.000 0.231 159 S C 1.993 176.522 174.600 -0.118 0.000 1.014 159 S CA 1.485 59.640 58.200 -0.076 0.000 0.965 159 S CB -0.215 62.965 63.200 -0.034 0.000 0.785 159 S HN 0.570 nan 8.310 nan 0.000 0.495 160 K N 1.244 121.527 120.400 -0.195 0.000 2.155 160 K HA 0.142 4.456 4.320 -0.010 0.000 0.203 160 K C 1.716 178.167 176.600 -0.248 0.000 1.052 160 K CA 0.836 56.995 56.287 -0.214 0.000 0.948 160 K CB -0.153 32.186 32.500 -0.268 0.000 0.728 160 K HN 0.304 nan 8.250 nan 0.000 0.448 161 I N -0.029 120.337 120.570 -0.339 0.000 2.233 161 I HA -0.216 3.947 4.170 -0.010 0.000 0.243 161 I C 2.562 178.599 176.117 -0.133 0.000 1.093 161 I CA 0.991 62.140 61.300 -0.252 0.000 1.380 161 I CB -0.214 37.629 38.000 -0.261 0.000 1.067 161 I HN 0.153 nan 8.210 nan 0.000 0.413 162 R N 1.133 121.566 120.500 -0.112 0.000 2.096 162 R HA -0.163 4.171 4.340 -0.010 0.000 0.235 162 R C 2.337 178.604 176.300 -0.055 0.000 1.127 162 R CA 1.527 57.588 56.100 -0.065 0.000 0.968 162 R CB -0.189 30.080 30.300 -0.050 0.000 0.861 162 R HN 0.370 nan 8.270 nan 0.000 0.440 163 A N -0.059 122.722 122.820 -0.066 0.000 1.930 163 A HA -0.071 4.243 4.320 -0.010 0.000 0.217 163 A C 2.156 179.714 177.584 -0.042 0.000 1.175 163 A CA 1.342 53.350 52.037 -0.049 0.000 0.627 163 A CB -0.227 18.743 19.000 -0.050 0.000 0.815 163 A HN 0.212 nan 8.150 nan 0.000 0.443 164 V N 0.037 119.918 119.914 -0.055 0.000 2.302 164 V HA -0.174 3.940 4.120 -0.010 0.000 0.243 164 V C 2.364 178.442 176.094 -0.027 0.000 1.036 164 V CA 1.604 63.879 62.300 -0.041 0.000 1.020 164 V CB -0.675 31.117 31.823 -0.052 0.000 0.657 164 V HN 0.544 nan 8.190 nan 0.000 0.453 165 I N 1.059 121.611 120.570 -0.031 0.000 2.315 165 I HA -0.301 3.863 4.170 -0.010 0.000 0.251 165 I C 2.398 178.510 176.117 -0.008 0.000 1.125 165 I CA 2.092 63.385 61.300 -0.012 0.000 1.392 165 I CB -0.452 37.541 38.000 -0.011 0.000 1.065 165 I HN 0.431 nan 8.210 nan 0.000 0.424 166 N N 0.791 119.482 118.700 -0.016 0.000 2.216 166 N HA -0.185 4.549 4.740 -0.010 0.000 0.183 166 N C 1.466 176.970 175.510 -0.010 0.000 1.017 166 N CA 1.350 54.392 53.050 -0.013 0.000 0.861 166 N CB 0.001 38.478 38.487 -0.017 0.000 0.986 166 N HN 0.183 nan 8.380 nan 0.000 0.428 167 D N 0.304 120.697 120.400 -0.012 0.000 2.117 167 D HA -0.120 4.514 4.640 -0.010 0.000 0.197 167 D C 1.973 178.272 176.300 -0.003 0.000 0.987 167 D CA 0.797 54.792 54.000 -0.008 0.000 0.829 167 D CB -0.223 40.572 40.800 -0.009 0.000 0.961 167 D HN 0.399 nan 8.370 nan 0.000 0.460 168 I N 1.404 121.974 120.570 0.001 0.000 2.163 168 I HA -0.297 3.867 4.170 -0.010 0.000 0.243 168 I C 2.481 178.604 176.117 0.010 0.000 1.085 168 I CA 1.197 62.503 61.300 0.010 0.000 1.347 168 I CB -0.257 37.754 38.000 0.018 0.000 1.044 168 I HN -0.071 nan 8.210 nan 0.000 0.408 169 A N 0.433 123.257 122.820 0.007 0.000 2.024 169 A HA -0.187 4.127 4.320 -0.010 0.000 0.220 169 A C 1.800 179.382 177.584 -0.002 0.000 1.164 169 A CA 1.687 53.727 52.037 0.004 0.000 0.643 169 A CB -0.539 18.460 19.000 -0.000 0.000 0.806 169 A HN 0.482 nan 8.150 nan 0.000 0.451 170 N N -0.310 118.388 118.700 -0.004 0.000 2.270 170 N HA 0.173 4.906 4.740 -0.010 0.000 0.198 170 N C -0.155 175.351 175.510 -0.007 0.000 1.117 170 N CA -0.045 53.000 53.050 -0.007 0.000 0.845 170 N CB 0.057 38.539 38.487 -0.008 0.000 0.980 170 N HN 0.429 nan 8.380 nan 0.000 0.486 171 L N 1.868 123.089 121.223 -0.003 0.000 2.525 171 L HA -0.001 4.332 4.340 -0.010 0.000 0.278 171 L C -0.912 175.951 176.870 -0.011 0.000 1.218 171 L CA -0.889 53.949 54.840 -0.004 0.000 0.878 171 L CB 0.398 42.459 42.059 0.003 0.000 1.127 171 L HN -0.142 nan 8.230 nan 0.000 0.492 172 P HA -0.158 nan 4.420 nan 0.000 0.217 172 P C 0.099 177.382 177.300 -0.028 0.000 1.148 172 P CA 0.955 64.043 63.100 -0.020 0.000 0.828 172 P CB 0.056 31.745 31.700 -0.018 0.000 0.783 173 V N -7.252 112.649 119.914 -0.022 0.000 3.234 173 V HA 0.631 4.745 4.120 -0.010 0.000 0.317 173 V C -2.761 173.319 176.094 -0.024 0.000 1.147 173 V CA -3.149 59.135 62.300 -0.026 0.000 1.037 173 V CB 0.680 32.496 31.823 -0.011 0.000 1.148 173 V HN -0.322 nan 8.190 nan 0.000 0.455 174 P HA 0.275 nan 4.420 nan 0.000 0.267 174 P C -0.536 176.799 177.300 0.058 0.000 1.200 174 P CA 0.445 63.531 63.100 -0.023 0.000 0.772 174 P CB 0.350 31.998 31.700 -0.086 0.000 0.855 175 T N 0.404 114.999 114.554 0.068 0.000 2.881 175 T HA 0.751 5.095 4.350 -0.010 0.000 0.290 175 T C -0.520 174.245 174.700 0.108 0.000 1.000 175 T CA -0.718 61.432 62.100 0.083 0.000 0.978 175 T CB 0.494 69.396 68.868 0.057 0.000 0.997 175 T HN 0.119 nan 8.240 nan 0.000 0.443 176 I N 2.208 122.847 120.570 0.115 0.000 2.466 176 I HA 0.622 4.786 4.170 -0.010 0.000 0.289 176 I C 0.141 176.322 176.117 0.106 0.000 1.026 176 I CA -1.389 59.978 61.300 0.111 0.000 1.078 176 I CB 1.905 39.967 38.000 0.102 0.000 1.249 176 I HN 0.905 nan 8.210 nan 0.000 0.429 177 A N 4.920 127.791 122.820 0.084 0.000 2.260 177 A HA 0.781 5.095 4.320 -0.010 0.000 0.308 177 A C 0.152 177.761 177.584 0.042 0.000 1.254 177 A CA -0.465 51.622 52.037 0.083 0.000 0.874 177 A CB 0.716 19.717 19.000 0.001 0.000 1.153 177 A HN 0.831 nan 8.150 nan 0.000 0.527 178 A N 4.049 126.950 122.820 0.135 0.000 2.582 178 A HA 0.531 4.845 4.320 -0.010 0.000 0.336 178 A C -0.070 177.560 177.584 0.076 0.000 1.445 178 A CA -0.443 51.667 52.037 0.123 0.000 0.997 178 A CB -0.388 18.756 19.000 0.240 0.000 1.148 178 A HN 0.628 nan 8.150 nan 0.000 0.514 179 I N 2.522 123.006 120.570 -0.143 0.000 2.278 179 I HA 0.095 4.259 4.170 -0.010 0.000 0.300 179 I C -0.169 175.939 176.117 -0.015 0.000 1.174 179 I CA 0.146 61.287 61.300 -0.265 0.000 1.347 179 I CB -0.465 37.293 38.000 -0.403 0.000 1.473 179 I HN 0.435 nan 8.210 nan 0.000 0.595 180 D N 5.234 125.709 120.400 0.126 0.000 3.179 180 D HA 0.499 5.133 4.640 -0.010 0.000 0.267 180 D C 0.783 177.154 176.300 0.118 0.000 1.348 180 D CA 0.266 54.332 54.000 0.109 0.000 0.897 180 D CB 1.140 42.012 40.800 0.121 0.000 1.062 180 D HN 0.756 nan 8.370 nan 0.000 0.494 181 G N 0.057 108.922 108.800 0.109 0.000 2.352 181 G HA2 0.043 3.996 3.960 -0.010 0.000 0.302 181 G HA3 0.043 3.996 3.960 -0.010 0.000 0.302 181 G C -1.166 173.811 174.900 0.128 0.000 1.370 181 G CA -1.182 43.983 45.100 0.109 0.000 0.918 181 G HN 0.169 nan 8.290 nan 0.000 0.610 182 L N 0.723 122.007 121.223 0.101 0.000 2.737 182 L HA 0.420 4.753 4.340 -0.010 0.000 0.279 182 L C 0.793 177.761 176.870 0.164 0.000 1.200 182 L CA 1.376 56.274 54.840 0.096 0.000 0.952 182 L CB 0.013 42.113 42.059 0.068 0.000 1.240 182 L HN 1.627 nan 8.230 nan 0.000 0.486 183 A N 7.423 130.322 122.820 0.132 0.000 2.409 183 A HA 0.686 5.000 4.320 -0.010 0.000 0.300 183 A C -0.879 176.769 177.584 0.108 0.000 1.273 183 A CA -0.541 51.612 52.037 0.192 0.000 0.774 183 A CB 0.329 19.356 19.000 0.045 0.000 1.144 183 A HN 0.683 nan 8.150 nan 0.000 0.472 184 L N 1.782 123.072 121.223 0.111 0.000 2.323 184 L HA 0.735 5.068 4.340 -0.010 0.000 0.265 184 L C 1.386 178.297 176.870 0.069 0.000 1.012 184 L CA -0.045 54.837 54.840 0.070 0.000 0.820 184 L CB 1.949 44.041 42.059 0.054 0.000 1.334 184 L HN 1.046 nan 8.230 nan 0.000 0.427 185 G N 1.374 110.205 108.800 0.051 0.000 2.698 185 G HA2 -0.381 3.573 3.960 -0.010 0.000 0.337 185 G HA3 -0.381 3.573 3.960 -0.010 0.000 0.337 185 G C 0.977 175.908 174.900 0.052 0.000 1.286 185 G CA 0.627 45.755 45.100 0.046 0.000 1.000 185 G HN 1.044 nan 8.290 nan 0.000 0.547 186 G N 0.551 109.381 108.800 0.049 0.000 2.499 186 G HA2 0.144 4.098 3.960 -0.010 0.000 0.221 186 G HA3 0.144 4.098 3.960 -0.010 0.000 0.221 186 G C 1.756 176.703 174.900 0.079 0.000 1.109 186 G CA 1.956 47.083 45.100 0.045 0.000 0.749 186 G HN 1.606 nan 8.290 nan 0.000 0.568 187 G N 0.836 109.704 108.800 0.112 0.000 2.434 187 G HA2 -0.118 3.835 3.960 -0.010 0.000 0.214 187 G HA3 -0.118 3.835 3.960 -0.010 0.000 0.214 187 G C 1.665 176.729 174.900 0.273 0.000 1.202 187 G CA 0.941 46.179 45.100 0.230 0.000 0.788 187 G HN 0.375 nan 8.290 nan 0.000 0.539 188 L N 0.845 122.151 121.223 0.139 0.000 2.083 188 L HA 0.054 4.388 4.340 -0.010 0.000 0.209 188 L C 2.583 179.481 176.870 0.047 0.000 1.083 188 L CA 1.938 56.808 54.840 0.050 0.000 0.752 188 L CB -0.658 41.410 42.059 0.015 0.000 0.899 188 L HN 0.376 nan 8.230 nan 0.000 0.433 189 E N -0.710 119.523 120.200 0.054 0.000 2.204 189 E HA -0.220 4.124 4.350 -0.010 0.000 0.194 189 E C 2.241 178.871 176.600 0.051 0.000 0.989 189 E CA 1.090 57.512 56.400 0.036 0.000 0.824 189 E CB -0.201 29.514 29.700 0.024 0.000 0.756 189 E HN 0.550 nan 8.360 nan 0.000 0.477 190 L N 0.220 121.500 121.223 0.095 0.000 2.156 190 L HA -0.082 4.252 4.340 -0.010 0.000 0.208 190 L C 2.250 179.200 176.870 0.133 0.000 1.095 190 L CA 0.982 55.891 54.840 0.115 0.000 0.770 190 L CB -0.128 42.027 42.059 0.160 0.000 0.914 190 L HN 0.108 nan 8.230 nan 0.000 0.439 191 A N -0.062 122.835 122.820 0.127 0.000 1.897 191 A HA -0.112 4.202 4.320 -0.010 0.000 0.215 191 A C 2.104 179.695 177.584 0.011 0.000 1.181 191 A CA 0.983 53.044 52.037 0.040 0.000 0.620 191 A CB -0.666 18.260 19.000 -0.123 0.000 0.821 191 A HN 0.445 nan 8.150 nan 0.000 0.443 192 L N -0.582 120.644 121.223 0.005 0.000 2.187 192 L HA -0.215 4.118 4.340 -0.010 0.000 0.213 192 L C 2.793 179.666 176.870 0.006 0.000 1.100 192 L CA 0.911 55.748 54.840 -0.004 0.000 0.765 192 L CB -0.340 41.715 42.059 -0.007 0.000 0.904 192 L HN 0.460 nan 8.230 nan 0.000 0.437 193 A N -1.623 121.209 122.820 0.019 0.000 2.167 193 A HA -0.012 4.301 4.320 -0.010 0.000 0.214 193 A C 1.102 178.701 177.584 0.024 0.000 1.151 193 A CA 0.041 52.089 52.037 0.018 0.000 0.735 193 A CB -0.550 18.463 19.000 0.022 0.000 0.802 193 A HN 0.416 nan 8.150 nan 0.000 0.467 194 C N 0.414 119.734 119.300 0.033 0.000 2.443 194 C HA 0.260 4.713 4.460 -0.010 0.000 0.369 194 C C 1.330 176.337 174.990 0.028 0.000 1.241 194 C CA -0.596 58.446 59.018 0.040 0.000 2.413 194 C CB 0.618 28.393 27.740 0.059 0.000 2.451 194 C HN 0.602 nan 8.230 nan 0.000 0.595 195 D N 0.677 121.096 120.400 0.032 0.000 2.144 195 D HA 0.013 4.647 4.640 -0.010 0.000 0.200 195 D C 0.291 176.613 176.300 0.037 0.000 0.978 195 D CA 1.576 55.590 54.000 0.023 0.000 0.833 195 D CB 0.164 40.971 40.800 0.012 0.000 0.961 195 D HN 0.510 nan 8.370 nan 0.000 0.470 196 I N -0.066 120.544 120.570 0.066 0.000 2.619 196 I HA 0.311 4.474 4.170 -0.010 0.000 0.292 196 I C -0.367 175.787 176.117 0.062 0.000 1.100 196 I CA -0.771 60.576 61.300 0.079 0.000 1.043 196 I CB 2.582 40.675 38.000 0.155 0.000 1.239 196 I HN -0.442 nan 8.210 nan 0.000 0.420 197 R N 4.531 125.050 120.500 0.032 0.000 2.343 197 R HA 0.615 4.949 4.340 -0.010 0.000 0.320 197 R C -1.039 175.274 176.300 0.022 0.000 0.956 197 R CA -0.688 55.411 56.100 -0.003 0.000 0.836 197 R CB 2.120 32.390 30.300 -0.050 0.000 1.151 197 R HN 0.498 nan 8.270 nan 0.000 0.450 198 V N -0.089 119.841 119.914 0.028 0.000 2.448 198 V HA 0.968 5.082 4.120 -0.010 0.000 0.295 198 V C -0.405 175.687 176.094 -0.004 0.000 1.025 198 V CA -0.754 61.581 62.300 0.058 0.000 0.859 198 V CB 1.560 33.423 31.823 0.066 0.000 0.988 198 V HN 0.821 nan 8.190 nan 0.000 0.431 199 A N 3.829 126.647 122.820 -0.004 0.000 2.515 199 A HA 0.988 5.301 4.320 -0.010 0.000 0.298 199 A C 0.142 177.724 177.584 -0.003 0.000 1.059 199 A CA -0.381 51.639 52.037 -0.029 0.000 0.698 199 A CB 1.583 20.538 19.000 -0.074 0.000 1.289 199 A HN 2.273 nan 8.150 nan 0.000 0.404 200 A N 0.765 123.586 122.820 0.003 0.000 2.492 200 A HA 0.445 4.759 4.320 -0.010 0.000 0.236 200 A C 1.510 179.097 177.584 0.005 0.000 1.078 200 A CA 0.490 52.535 52.037 0.012 0.000 0.773 200 A CB -0.145 18.868 19.000 0.021 0.000 1.023 200 A HN 2.050 nan 8.150 nan 0.000 0.504 201 S N 0.218 115.923 115.700 0.008 0.000 2.453 201 S HA -0.132 4.332 4.470 -0.010 0.000 0.231 201 S C 1.611 176.214 174.600 0.004 0.000 1.005 201 S CA 1.306 59.509 58.200 0.005 0.000 0.949 201 S CB -0.522 62.682 63.200 0.007 0.000 0.774 201 S HN 1.286 nan 8.310 nan 0.000 0.510 202 S N 1.900 117.605 115.700 0.008 0.000 2.458 202 S HA 0.504 4.968 4.470 -0.010 0.000 0.223 202 S C 1.068 175.674 174.600 0.010 0.000 1.019 202 S CA 0.090 58.296 58.200 0.010 0.000 0.937 202 S CB -0.819 62.389 63.200 0.013 0.000 0.788 202 S HN 0.795 nan 8.310 nan 0.000 0.511 203 A N 2.118 124.944 122.820 0.009 0.000 2.613 203 A HA 0.252 4.566 4.320 -0.010 0.000 0.230 203 A C 0.226 177.812 177.584 0.002 0.000 1.051 203 A CA 0.367 52.409 52.037 0.009 0.000 0.754 203 A CB -0.010 18.987 19.000 -0.004 0.000 0.979 203 A HN 0.536 nan 8.150 nan 0.000 0.510 204 K N 1.180 121.586 120.400 0.010 0.000 2.324 204 K HA 0.650 4.964 4.320 -0.010 0.000 0.253 204 K C -0.660 175.945 176.600 0.007 0.000 0.932 204 K CA -0.274 56.017 56.287 0.008 0.000 0.799 204 K CB 1.877 34.387 32.500 0.016 0.000 1.154 204 K HN 0.879 nan 8.250 nan 0.000 0.425 205 M N -0.619 118.979 119.600 -0.003 0.000 2.465 205 M HA 0.763 5.236 4.480 -0.010 0.000 0.284 205 M C -0.863 175.436 176.300 -0.002 0.000 1.212 205 M CA -0.727 54.570 55.300 -0.005 0.000 0.910 205 M CB 2.452 35.027 32.600 -0.042 0.000 1.725 205 M HN 0.676 nan 8.290 nan 0.000 0.477 206 G N 1.687 110.491 108.800 0.007 0.000 2.441 206 G HA2 0.578 4.532 3.960 -0.010 0.000 0.294 206 G HA3 0.578 4.532 3.960 -0.010 0.000 0.294 206 G C -2.425 172.484 174.900 0.014 0.000 1.393 206 G CA -1.056 44.047 45.100 0.006 0.000 0.796 206 G HN 0.795 nan 8.290 nan 0.000 0.494 207 L N 1.473 122.704 121.223 0.012 0.000 2.388 207 L HA 0.390 4.724 4.340 -0.010 0.000 0.267 207 L C 0.808 177.693 176.870 0.025 0.000 0.995 207 L CA -0.927 53.924 54.840 0.018 0.000 0.864 207 L CB 1.841 43.904 42.059 0.007 0.000 1.216 207 L HN 0.569 nan 8.230 nan 0.000 0.430 208 V N -1.595 118.338 119.914 0.031 0.000 3.271 208 V HA 0.197 4.311 4.120 -0.010 0.000 0.327 208 V C 1.342 177.460 176.094 0.040 0.000 1.389 208 V CA -0.029 62.292 62.300 0.036 0.000 1.156 208 V CB 0.107 31.949 31.823 0.032 0.000 1.103 208 V HN 0.629 nan 8.190 nan 0.000 0.453 209 E N 2.421 122.646 120.200 0.042 0.000 2.097 209 E HA -0.209 4.134 4.350 -0.010 0.000 0.196 209 E C 2.402 179.031 176.600 0.048 0.000 1.000 209 E CA 2.522 58.949 56.400 0.044 0.000 0.804 209 E CB -0.700 29.027 29.700 0.044 0.000 0.740 209 E HN 0.908 nan 8.360 nan 0.000 0.454 210 T N -0.947 113.643 114.554 0.060 0.000 2.803 210 T HA -0.169 4.175 4.350 -0.010 0.000 0.269 210 T C 1.670 176.397 174.700 0.046 0.000 1.052 210 T CA 1.215 63.353 62.100 0.064 0.000 1.136 210 T CB -0.140 68.787 68.868 0.099 0.000 0.864 210 T HN 0.051 nan 8.240 nan 0.000 0.467 211 K N 0.498 120.924 120.400 0.043 0.000 2.283 211 K HA 0.193 4.507 4.320 -0.010 0.000 0.202 211 K C 1.708 178.324 176.600 0.027 0.000 1.048 211 K CA 0.658 56.964 56.287 0.032 0.000 0.948 211 K CB -0.177 32.342 32.500 0.031 0.000 0.742 211 K HN 0.391 nan 8.250 nan 0.000 0.458 212 L N 0.141 121.383 121.223 0.030 0.000 2.629 212 L HA 0.148 4.481 4.340 -0.010 0.000 0.230 212 L C 0.493 177.379 176.870 0.027 0.000 1.151 212 L CA -0.036 54.820 54.840 0.027 0.000 0.924 212 L CB 0.051 42.129 42.059 0.030 0.000 1.137 212 L HN 0.157 nan 8.230 nan 0.000 0.457 213 A N 0.431 123.268 122.820 0.027 0.000 2.887 213 A HA -0.238 4.076 4.320 -0.010 0.000 0.257 213 A C 0.483 178.085 177.584 0.029 0.000 1.372 213 A CA 1.570 53.622 52.037 0.025 0.000 0.879 213 A CB -2.388 16.622 19.000 0.018 0.000 1.082 213 A HN 0.583 nan 8.150 nan 0.000 0.703 214 I N -3.470 117.122 120.570 0.036 0.000 3.595 214 I HA 0.960 5.124 4.170 -0.010 0.000 0.289 214 I C 0.074 176.220 176.117 0.047 0.000 1.145 214 I CA -1.175 60.149 61.300 0.040 0.000 1.071 214 I CB 1.821 39.846 38.000 0.041 0.000 1.364 214 I HN 0.650 nan 8.210 nan 0.000 0.486 215 I N -2.446 118.152 120.570 0.046 0.000 2.969 215 I HA 0.673 4.837 4.170 -0.010 0.000 0.307 215 I C -2.857 173.283 176.117 0.039 0.000 1.149 215 I CA -2.457 58.873 61.300 0.049 0.000 1.008 215 I CB 1.958 39.990 38.000 0.054 0.000 1.232 215 I HN 0.264 nan 8.210 nan 0.000 0.435 216 P HA 0.086 nan 4.420 nan 0.000 0.260 216 P C 0.401 177.712 177.300 0.018 0.000 1.172 216 P CA 0.442 63.556 63.100 0.022 0.000 0.760 216 P CB 0.480 32.187 31.700 0.011 0.000 0.773 217 G N 2.404 111.214 108.800 0.017 0.000 3.519 217 G HA2 0.276 4.230 3.960 -0.010 0.000 0.269 217 G HA3 0.276 4.230 3.960 -0.010 0.000 0.269 217 G C 0.867 175.761 174.900 -0.009 0.000 1.028 217 G CA 0.008 45.112 45.100 0.008 0.000 0.809 217 G HN 0.610 nan 8.290 nan 0.000 0.521 218 G N -0.603 108.193 108.800 -0.007 0.000 3.690 218 G HA2 0.441 4.395 3.960 -0.010 0.000 0.283 218 G HA3 0.441 4.395 3.960 -0.010 0.000 0.283 218 G C 1.018 175.912 174.900 -0.011 0.000 1.057 218 G CA 0.116 45.207 45.100 -0.016 0.000 0.821 218 G HN 1.203 nan 8.290 nan 0.000 0.526 219 G N -0.919 107.876 108.800 -0.009 0.000 2.179 219 G HA2 -0.153 3.801 3.960 -0.010 0.000 0.220 219 G HA3 -0.153 3.801 3.960 -0.010 0.000 0.220 219 G C 1.360 176.254 174.900 -0.009 0.000 0.990 219 G CA 0.471 45.566 45.100 -0.009 0.000 0.646 219 G HN 0.972 nan 8.290 nan 0.000 0.517 220 G N 0.787 109.583 108.800 -0.007 0.000 2.440 220 G HA2 -0.030 3.924 3.960 -0.010 0.000 0.218 220 G HA3 -0.030 3.924 3.960 -0.010 0.000 0.218 220 G C 1.952 176.838 174.900 -0.022 0.000 1.154 220 G CA 2.565 47.657 45.100 -0.012 0.000 0.767 220 G HN 1.554 nan 8.290 nan 0.000 0.552 221 T N -2.130 112.413 114.554 -0.018 0.000 3.025 221 T HA -0.026 4.317 4.350 -0.010 0.000 0.270 221 T C 2.043 176.726 174.700 -0.028 0.000 1.126 221 T CA 1.576 63.660 62.100 -0.026 0.000 1.105 221 T CB 0.004 68.866 68.868 -0.009 0.000 0.884 221 T HN 0.265 nan 8.240 nan 0.000 0.522 222 Q N 0.605 120.392 119.800 -0.022 0.000 2.581 222 Q HA 0.313 4.647 4.340 -0.010 0.000 0.222 222 Q C 2.601 178.586 176.000 -0.024 0.000 0.904 222 Q CA 0.465 56.255 55.803 -0.021 0.000 0.923 222 Q CB -0.116 28.613 28.738 -0.015 0.000 1.117 222 Q HN 0.505 nan 8.270 nan 0.000 0.618 223 R N 0.493 120.980 120.500 -0.021 0.000 2.090 223 R HA -0.022 4.312 4.340 -0.010 0.000 0.228 223 R C 2.275 178.558 176.300 -0.028 0.000 1.110 223 R CA 0.664 56.751 56.100 -0.021 0.000 0.973 223 R CB -0.283 30.008 30.300 -0.015 0.000 0.869 223 R HN 0.066 nan 8.270 nan 0.000 0.440 224 L N 1.776 122.979 121.223 -0.033 0.000 1.994 224 L HA -0.060 4.274 4.340 -0.010 0.000 0.208 224 L C -1.001 175.840 176.870 -0.048 0.000 1.071 224 L CA 1.941 56.756 54.840 -0.042 0.000 0.745 224 L CB -1.020 41.010 42.059 -0.048 0.000 0.892 224 L HN -0.018 nan 8.230 nan 0.000 0.431 225 P HA -0.146 nan 4.420 nan 0.000 0.218 225 P C 1.321 178.595 177.300 -0.042 0.000 1.148 225 P CA 1.604 64.671 63.100 -0.056 0.000 0.822 225 P CB -0.043 31.622 31.700 -0.058 0.000 0.784 226 R N -1.188 119.291 120.500 -0.035 0.000 2.193 226 R HA 0.142 4.476 4.340 -0.010 0.000 0.213 226 R C 2.076 178.358 176.300 -0.030 0.000 1.055 226 R CA 1.013 57.096 56.100 -0.029 0.000 0.995 226 R CB -0.446 29.840 30.300 -0.024 0.000 0.893 226 R HN 0.162 nan 8.270 nan 0.000 0.459 227 A N 1.231 124.032 122.820 -0.033 0.000 1.887 227 A HA 0.024 4.338 4.320 -0.010 0.000 0.212 227 A C 1.895 179.458 177.584 -0.036 0.000 1.198 227 A CA 0.751 52.768 52.037 -0.033 0.000 0.628 227 A CB -0.030 18.950 19.000 -0.033 0.000 0.847 227 A HN 0.363 nan 8.150 nan 0.000 0.449 228 I N -4.868 115.679 120.570 -0.040 0.000 4.154 228 I HA 0.572 4.736 4.170 -0.010 0.000 0.334 228 I C 0.641 176.734 176.117 -0.040 0.000 1.371 228 I CA 0.143 61.419 61.300 -0.040 0.000 1.110 228 I CB 0.323 38.298 38.000 -0.043 0.000 1.085 228 I HN 0.431 nan 8.210 nan 0.000 0.398 229 G N 1.884 110.659 108.800 -0.041 0.000 2.697 229 G HA2 -0.199 3.755 3.960 -0.010 0.000 0.686 229 G HA3 -0.199 3.755 3.960 -0.010 0.000 0.686 229 G C -0.148 174.720 174.900 -0.052 0.000 1.179 229 G CA -0.019 45.057 45.100 -0.041 0.000 0.765 229 G HN 0.232 nan 8.290 nan 0.000 0.649 230 M N 1.266 120.836 119.600 -0.050 0.000 2.065 230 M HA -0.071 4.403 4.480 -0.010 0.000 0.259 230 M C 2.730 178.981 176.300 -0.082 0.000 1.069 230 M CA 3.020 58.281 55.300 -0.064 0.000 1.110 230 M CB -0.335 32.237 32.600 -0.045 0.000 1.328 230 M HN 0.873 nan 8.290 nan 0.000 0.405 231 S N 0.369 116.035 115.700 -0.058 0.000 2.359 231 S HA -0.139 4.324 4.470 -0.010 0.000 0.224 231 S C 1.756 176.314 174.600 -0.070 0.000 1.035 231 S CA 1.471 59.639 58.200 -0.053 0.000 1.018 231 S CB -0.440 62.745 63.200 -0.025 0.000 0.876 231 S HN 0.533 nan 8.310 nan 0.000 0.448 232 L N 0.959 122.145 121.223 -0.061 0.000 2.017 232 L HA -0.067 4.266 4.340 -0.010 0.000 0.208 232 L C 2.915 179.730 176.870 -0.092 0.000 1.073 232 L CA 1.250 56.054 54.840 -0.060 0.000 0.745 232 L CB -0.708 41.323 42.059 -0.047 0.000 0.894 232 L HN 0.388 nan 8.230 nan 0.000 0.432 233 A N 0.072 122.828 122.820 -0.107 0.000 1.908 233 A HA -0.229 4.085 4.320 -0.010 0.000 0.218 233 A C 2.335 179.776 177.584 -0.238 0.000 1.181 233 A CA 1.739 53.695 52.037 -0.136 0.000 0.627 233 A CB -0.367 18.563 19.000 -0.118 0.000 0.818 233 A HN 0.322 nan 8.150 nan 0.000 0.445 234 K N -0.744 119.466 120.400 -0.317 0.000 2.026 234 K HA -0.184 4.130 4.320 -0.010 0.000 0.208 234 K C 2.161 178.395 176.600 -0.611 0.000 1.048 234 K CA 1.574 57.460 56.287 -0.669 0.000 0.929 234 K CB -0.172 32.001 32.500 -0.546 0.000 0.713 234 K HN 0.680 nan 8.250 nan 0.000 0.439 235 E N 1.032 121.094 120.200 -0.230 0.000 2.110 235 E HA -0.157 4.187 4.350 -0.010 0.000 0.193 235 E C 2.044 178.625 176.600 -0.032 0.000 0.988 235 E CA 0.699 57.069 56.400 -0.049 0.000 0.804 235 E CB 0.085 29.782 29.700 -0.005 0.000 0.745 235 E HN 0.215 nan 8.360 nan 0.000 0.458 236 L N 0.422 121.601 121.223 -0.073 0.000 2.056 236 L HA -0.173 4.161 4.340 -0.010 0.000 0.207 236 L C 2.471 179.324 176.870 -0.028 0.000 1.078 236 L CA 0.941 55.758 54.840 -0.040 0.000 0.749 236 L CB -0.285 41.745 42.059 -0.049 0.000 0.901 236 L HN 0.242 nan 8.230 nan 0.000 0.433 237 I N -1.290 119.226 120.570 -0.090 0.000 2.500 237 I HA -0.244 3.919 4.170 -0.010 0.000 0.252 237 I C 2.293 178.483 176.117 0.121 0.000 1.142 237 I CA 1.220 62.497 61.300 -0.039 0.000 1.451 237 I CB -0.147 37.779 38.000 -0.122 0.000 1.093 237 I HN 0.122 nan 8.210 nan 0.000 0.430 238 F N 0.579 120.531 119.950 0.003 0.000 2.163 238 F HA -0.195 4.327 4.527 -0.009 0.000 0.297 238 F C 2.830 178.633 175.800 0.004 0.000 1.094 238 F CA 1.008 59.010 58.000 0.003 0.000 1.290 238 F CB -0.185 38.816 39.000 0.002 0.000 1.017 238 F HN 0.147 nan 8.300 nan 0.000 0.483 239 S N 0.335 116.155 115.700 0.199 0.000 2.496 239 S HA 0.242 4.706 4.470 -0.010 0.000 0.224 239 S C 1.365 176.011 174.600 0.077 0.000 0.996 239 S CA 0.292 58.558 58.200 0.109 0.000 0.927 239 S CB 0.104 63.351 63.200 0.079 0.000 0.774 239 S HN 0.398 nan 8.310 nan 0.000 0.524 240 A N 1.508 124.374 122.820 0.076 0.000 2.822 240 A HA -0.245 4.069 4.320 -0.010 0.000 0.287 240 A C 0.571 178.176 177.584 0.036 0.000 1.479 240 A CA 1.072 53.141 52.037 0.053 0.000 0.779 240 A CB -2.547 16.486 19.000 0.056 0.000 1.022 240 A HN 0.976 nan 8.150 nan 0.000 0.532 241 R N -0.916 119.602 120.500 0.030 0.000 2.577 241 R HA 0.690 5.023 4.340 -0.010 0.000 0.269 241 R C -0.261 176.048 176.300 0.015 0.000 1.084 241 R CA -0.263 55.850 56.100 0.022 0.000 1.163 241 R CB 0.963 31.275 30.300 0.020 0.000 1.100 241 R HN 0.324 nan 8.270 nan 0.000 0.547 242 V N 2.671 122.593 119.914 0.013 0.000 2.547 242 V HA 0.396 4.510 4.120 -0.010 0.000 0.299 242 V C 0.175 176.271 176.094 0.004 0.000 1.040 242 V CA -0.891 61.414 62.300 0.009 0.000 0.913 242 V CB 1.378 33.209 31.823 0.013 0.000 0.992 242 V HN 0.580 nan 8.190 nan 0.000 0.449 243 L N 3.061 124.284 121.223 -0.001 0.000 2.313 243 L HA 0.686 5.020 4.340 -0.010 0.000 0.268 243 L C -0.673 176.194 176.870 -0.006 0.000 1.010 243 L CA -0.828 54.008 54.840 -0.006 0.000 0.814 243 L CB 2.076 44.127 42.059 -0.013 0.000 1.304 243 L HN 0.818 nan 8.230 nan 0.000 0.441 244 D N -0.547 119.849 120.400 -0.007 0.000 2.269 244 D HA 0.323 4.956 4.640 -0.010 0.000 0.244 244 D C 1.045 177.338 176.300 -0.012 0.000 0.992 244 D CA -0.425 53.571 54.000 -0.006 0.000 0.894 244 D CB 1.574 42.373 40.800 -0.001 0.000 1.248 244 D HN 0.551 nan 8.370 nan 0.000 0.468 245 G N 0.998 109.790 108.800 -0.013 0.000 2.663 245 G HA2 -0.437 3.517 3.960 -0.010 0.000 0.222 245 G HA3 -0.437 3.517 3.960 -0.010 0.000 0.222 245 G C 1.186 176.078 174.900 -0.013 0.000 1.146 245 G CA 1.356 46.447 45.100 -0.016 0.000 0.764 245 G HN 0.588 nan 8.290 nan 0.000 0.608 246 K N 0.435 120.831 120.400 -0.008 0.000 2.020 246 K HA -0.132 4.182 4.320 -0.010 0.000 0.212 246 K C 2.509 179.102 176.600 -0.011 0.000 1.050 246 K CA 1.682 57.965 56.287 -0.007 0.000 0.929 246 K CB -0.289 32.209 32.500 -0.003 0.000 0.714 246 K HN 0.505 nan 8.250 nan 0.000 0.443 247 E N 0.695 120.889 120.200 -0.011 0.000 2.110 247 E HA -0.160 4.184 4.350 -0.010 0.000 0.193 247 E C 2.109 178.697 176.600 -0.020 0.000 0.988 247 E CA 0.917 57.309 56.400 -0.014 0.000 0.804 247 E CB -0.172 29.522 29.700 -0.010 0.000 0.745 247 E HN 0.345 nan 8.360 nan 0.000 0.458 248 A N 1.777 124.583 122.820 -0.024 0.000 1.972 248 A HA -0.236 4.078 4.320 -0.010 0.000 0.219 248 A C 2.110 179.673 177.584 -0.035 0.000 1.169 248 A CA 1.752 53.769 52.037 -0.032 0.000 0.635 248 A CB -0.295 18.682 19.000 -0.039 0.000 0.810 248 A HN 0.006 nan 8.150 nan 0.000 0.446 249 K N 0.192 120.574 120.400 -0.031 0.000 2.025 249 K HA 0.069 4.383 4.320 -0.010 0.000 0.207 249 K C 1.978 178.558 176.600 -0.034 0.000 1.049 249 K CA 1.608 57.874 56.287 -0.035 0.000 0.933 249 K CB -0.609 31.875 32.500 -0.026 0.000 0.714 249 K HN 0.298 nan 8.250 nan 0.000 0.438 250 A N 0.146 122.950 122.820 -0.026 0.000 2.015 250 A HA -0.064 4.249 4.320 -0.010 0.000 0.219 250 A C 1.892 179.461 177.584 -0.025 0.000 1.163 250 A CA 1.661 53.684 52.037 -0.023 0.000 0.646 250 A CB -0.584 18.406 19.000 -0.017 0.000 0.806 250 A HN 0.273 nan 8.150 nan 0.000 0.448 251 V N -4.380 115.517 119.914 -0.028 0.000 3.621 251 V HA 0.545 4.658 4.120 -0.010 0.000 0.285 251 V C 1.302 177.375 176.094 -0.035 0.000 1.346 251 V CA 0.683 62.965 62.300 -0.030 0.000 1.104 251 V CB -0.729 31.076 31.823 -0.029 0.000 0.913 251 V HN 1.368 nan 8.190 nan 0.000 0.432 252 G N 0.879 109.655 108.800 -0.040 0.000 2.179 252 G HA2 -0.320 3.633 3.960 -0.010 0.000 0.260 252 G HA3 -0.320 3.633 3.960 -0.010 0.000 0.260 252 G C 0.545 175.416 174.900 -0.049 0.000 0.977 252 G CA 0.581 45.653 45.100 -0.047 0.000 0.641 252 G HN 0.712 nan 8.290 nan 0.000 0.533 253 L N 1.017 122.212 121.223 -0.046 0.000 2.127 253 L HA 0.327 4.660 4.340 -0.010 0.000 0.211 253 L C 1.426 178.263 176.870 -0.055 0.000 1.089 253 L CA 2.245 57.056 54.840 -0.048 0.000 0.757 253 L CB -0.149 41.882 42.059 -0.047 0.000 0.899 253 L HN 0.785 nan 8.230 nan 0.000 0.434 254 I N -5.979 114.556 120.570 -0.058 0.000 2.828 254 I HA 0.376 4.540 4.170 -0.010 0.000 0.302 254 I C 0.587 176.649 176.117 -0.091 0.000 1.101 254 I CA -0.541 60.721 61.300 -0.063 0.000 1.031 254 I CB 1.856 39.824 38.000 -0.053 0.000 1.231 254 I HN -0.309 nan 8.210 nan 0.000 0.427 255 S N 0.933 116.560 115.700 -0.123 0.000 2.458 255 S HA 0.212 4.676 4.470 -0.010 0.000 0.223 255 S C 0.142 174.423 174.600 -0.532 0.000 1.019 255 S CA 0.413 58.432 58.200 -0.303 0.000 0.937 255 S CB -0.233 62.772 63.200 -0.325 0.000 0.788 255 S HN 0.604 nan 8.310 nan 0.000 0.511 256 H N -0.551 118.508 119.070 -0.018 0.000 2.771 256 H HA 0.577 5.126 4.556 -0.012 0.000 0.361 256 H C -1.294 174.020 175.328 -0.023 0.000 1.108 256 H CA -0.414 55.623 56.048 -0.019 0.000 1.201 256 H CB 1.728 31.477 29.762 -0.022 0.000 1.681 256 H HN 0.002 nan 8.280 nan 0.000 0.534 257 V N 4.663 124.637 119.914 0.100 0.000 2.638 257 V HA 0.448 4.562 4.120 -0.010 0.000 0.306 257 V C -1.344 174.774 176.094 0.041 0.000 1.052 257 V CA -0.497 61.832 62.300 0.047 0.000 0.885 257 V CB 1.572 33.406 31.823 0.018 0.000 0.999 257 V HN 0.459 nan 8.190 nan 0.000 0.424 258 L N 4.178 125.417 121.223 0.027 0.000 2.216 258 L HA 0.769 5.103 4.340 -0.010 0.000 0.260 258 L C -0.513 176.365 176.870 0.014 0.000 1.036 258 L CA -0.822 54.028 54.840 0.017 0.000 0.914 258 L CB 1.041 43.106 42.059 0.010 0.000 1.501 258 L HN 0.538 nan 8.230 nan 0.000 0.485 259 E N -0.131 120.076 120.200 0.011 0.000 2.171 259 E HA 0.409 4.752 4.350 -0.010 0.000 0.271 259 E C -1.108 175.500 176.600 0.015 0.000 0.916 259 E CA -0.711 55.696 56.400 0.011 0.000 0.774 259 E CB 1.457 31.162 29.700 0.009 0.000 1.128 259 E HN 0.367 nan 8.360 nan 0.000 0.403 260 Q N 2.525 122.336 119.800 0.017 0.000 2.330 260 Q HA 0.124 4.458 4.340 -0.010 0.000 0.279 260 Q C -0.572 175.440 176.000 0.021 0.000 1.024 260 Q CA 0.137 55.954 55.803 0.023 0.000 0.900 260 Q CB 0.331 29.084 28.738 0.024 0.000 1.221 260 Q HN 0.581 nan 8.270 nan 0.000 0.396 261 N N 1.341 120.055 118.700 0.025 0.000 2.491 261 N HA 0.108 4.841 4.740 -0.010 0.000 0.279 261 N C 0.168 175.691 175.510 0.022 0.000 1.236 261 N CA -0.234 52.828 53.050 0.022 0.000 0.982 261 N CB 0.379 38.880 38.487 0.023 0.000 1.194 261 N HN 0.607 nan 8.380 nan 0.000 0.582 262 Q N -0.841 118.971 119.800 0.019 0.000 2.181 262 Q HA -0.116 4.217 4.340 -0.010 0.000 0.205 262 Q C 0.755 176.766 176.000 0.019 0.000 0.980 262 Q CA 1.257 57.071 55.803 0.017 0.000 0.862 262 Q CB -0.103 28.643 28.738 0.014 0.000 0.905 262 Q HN 0.618 nan 8.270 nan 0.000 0.429 263 E N -0.416 119.799 120.200 0.024 0.000 2.347 263 E HA -0.054 4.290 4.350 -0.010 0.000 0.196 263 E C 1.149 177.765 176.600 0.028 0.000 1.008 263 E CA 0.849 57.265 56.400 0.027 0.000 0.852 263 E CB 0.014 29.736 29.700 0.038 0.000 0.783 263 E HN 0.516 nan 8.360 nan 0.000 0.505 264 G N 3.180 111.999 108.800 0.032 0.000 2.176 264 G HA2 -0.247 3.707 3.960 -0.010 0.000 0.252 264 G HA3 -0.247 3.707 3.960 -0.010 0.000 0.252 264 G C 0.033 174.962 174.900 0.049 0.000 1.024 264 G CA 0.665 45.786 45.100 0.035 0.000 0.755 264 G HN 0.401 nan 8.290 nan 0.000 0.507 265 D N -1.861 118.579 120.400 0.067 0.000 2.760 265 D HA 0.528 5.162 4.640 -0.010 0.000 0.314 265 D C 1.498 177.877 176.300 0.132 0.000 1.464 265 D CA 0.809 54.876 54.000 0.113 0.000 0.797 265 D CB -0.182 40.695 40.800 0.129 0.000 1.149 265 D HN 0.590 nan 8.370 nan 0.000 0.455 266 A N 1.295 124.164 122.820 0.081 0.000 1.859 266 A HA -0.050 4.264 4.320 -0.010 0.000 0.217 266 A C 2.415 180.030 177.584 0.051 0.000 1.198 266 A CA 2.614 54.684 52.037 0.054 0.000 0.629 266 A CB -0.973 18.048 19.000 0.034 0.000 0.830 266 A HN 0.445 nan 8.150 nan 0.000 0.446 267 A N -1.610 121.250 122.820 0.067 0.000 1.883 267 A HA -0.164 4.149 4.320 -0.010 0.000 0.217 267 A C 2.159 179.784 177.584 0.070 0.000 1.186 267 A CA 1.957 54.028 52.037 0.056 0.000 0.624 267 A CB -0.959 18.078 19.000 0.063 0.000 0.822 267 A HN 0.846 nan 8.150 nan 0.000 0.444 268 Y N 0.760 121.071 120.300 0.018 0.000 2.081 268 Y HA -0.278 4.263 4.550 -0.014 0.000 0.280 268 Y C 2.498 178.394 175.900 -0.006 0.000 1.163 268 Y CA 2.282 60.393 58.100 0.018 0.000 1.135 268 Y CB -0.295 38.182 38.460 0.028 0.000 0.970 268 Y HN 0.194 nan 8.280 nan 0.000 0.498 269 R N 0.580 121.001 120.500 -0.131 0.000 2.096 269 R HA -0.187 4.147 4.340 -0.010 0.000 0.240 269 R C 2.213 178.373 176.300 -0.234 0.000 1.139 269 R CA 1.788 57.755 56.100 -0.223 0.000 0.952 269 R CB -0.926 29.340 30.300 -0.057 0.000 0.854 269 R HN 0.259 nan 8.270 nan 0.000 0.436 270 K N 0.944 121.250 120.400 -0.156 0.000 2.032 270 K HA -0.065 4.248 4.320 -0.010 0.000 0.209 270 K C 1.935 178.397 176.600 -0.229 0.000 1.048 270 K CA 1.848 58.026 56.287 -0.181 0.000 0.927 270 K CB -0.660 31.752 32.500 -0.145 0.000 0.712 270 K HN 0.146 nan 8.250 nan 0.000 0.441 271 A N 0.746 123.447 122.820 -0.198 0.000 1.927 271 A HA -0.196 4.118 4.320 -0.010 0.000 0.220 271 A C 2.317 179.749 177.584 -0.252 0.000 1.185 271 A CA 2.001 53.929 52.037 -0.181 0.000 0.639 271 A CB -0.838 18.105 19.000 -0.095 0.000 0.820 271 A HN 0.353 nan 8.150 nan 0.000 0.451 272 L N -1.024 119.982 121.223 -0.360 0.000 2.027 272 L HA -0.199 4.134 4.340 -0.010 0.000 0.206 272 L C 2.486 179.200 176.870 -0.259 0.000 1.074 272 L CA 1.841 56.483 54.840 -0.330 0.000 0.745 272 L CB -0.628 41.174 42.059 -0.429 0.000 0.898 272 L HN 0.498 nan 8.230 nan 0.000 0.433 273 D N 0.130 120.379 120.400 -0.252 0.000 2.092 273 D HA -0.242 4.391 4.640 -0.010 0.000 0.193 273 D C 2.074 178.206 176.300 -0.281 0.000 0.994 273 D CA 1.161 55.028 54.000 -0.221 0.000 0.828 273 D CB -0.011 40.672 40.800 -0.195 0.000 0.963 273 D HN 0.052 nan 8.370 nan 0.000 0.450 274 L N 0.615 121.638 121.223 -0.334 0.000 2.042 274 L HA -0.039 4.295 4.340 -0.010 0.000 0.210 274 L C 2.165 178.612 176.870 -0.705 0.000 1.076 274 L CA 2.232 56.796 54.840 -0.461 0.000 0.749 274 L CB -1.244 40.577 42.059 -0.397 0.000 0.893 274 L HN 0.134 nan 8.230 nan 0.000 0.432 275 A N -0.821 121.708 122.820 -0.486 0.000 2.019 275 A HA -0.189 4.125 4.320 -0.010 0.000 0.219 275 A C 2.391 179.785 177.584 -0.317 0.000 1.164 275 A CA 1.448 53.242 52.037 -0.406 0.000 0.644 275 A CB -0.523 18.384 19.000 -0.156 0.000 0.805 275 A HN 0.508 nan 8.150 nan 0.000 0.449 276 R N -0.156 120.184 120.500 -0.266 0.000 2.148 276 R HA -0.095 4.239 4.340 -0.010 0.000 0.227 276 R C 1.653 177.869 176.300 -0.139 0.000 1.103 276 R CA 1.328 57.335 56.100 -0.154 0.000 0.983 276 R CB -0.204 30.018 30.300 -0.129 0.000 0.874 276 R HN 0.712 nan 8.270 nan 0.000 0.451 277 E N -0.263 119.778 120.200 -0.266 0.000 2.338 277 E HA -0.132 4.212 4.350 -0.010 0.000 0.197 277 E C 1.323 177.973 176.600 0.083 0.000 1.007 277 E CA 0.809 57.119 56.400 -0.150 0.000 0.849 277 E CB 0.017 29.575 29.700 -0.236 0.000 0.774 277 E HN 0.450 nan 8.360 nan 0.000 0.506 278 F N 0.281 120.232 119.950 0.002 0.000 2.446 278 F HA -0.027 4.492 4.527 -0.014 0.000 0.292 278 F C 1.945 177.758 175.800 0.021 0.000 1.096 278 F CA -0.559 57.449 58.000 0.012 0.000 1.438 278 F CB 0.115 39.119 39.000 0.005 0.000 1.107 278 F HN -0.025 nan 8.300 nan 0.000 0.546 279 L N 1.057 122.392 121.223 0.186 0.000 2.051 279 L HA -0.190 4.144 4.340 -0.010 0.000 0.214 279 L C -0.294 176.647 176.870 0.118 0.000 1.076 279 L CA 2.298 57.209 54.840 0.119 0.000 0.758 279 L CB -2.881 39.215 42.059 0.061 0.000 0.890 279 L HN 0.093 nan 8.230 nan 0.000 0.433 280 P HA -0.104 nan 4.420 nan 0.000 0.217 280 P C 0.612 178.049 177.300 0.229 0.000 1.151 280 P CA 0.531 63.702 63.100 0.119 0.000 0.828 280 P CB 0.027 31.772 31.700 0.076 0.000 0.788 281 Q N 0.099 120.032 119.800 0.221 0.000 2.428 281 Q HA 0.338 4.672 4.340 -0.010 0.000 0.276 281 Q C 1.014 177.128 176.000 0.189 0.000 1.059 281 Q CA 0.582 56.528 55.803 0.237 0.000 0.923 281 Q CB -0.637 28.170 28.738 0.115 0.000 1.283 281 Q HN 0.080 nan 8.270 nan 0.000 0.447 282 G N 2.459 111.217 108.800 -0.070 0.000 2.248 282 G HA2 0.109 4.063 3.960 -0.010 0.000 0.260 282 G HA3 0.109 4.063 3.960 -0.010 0.000 0.260 282 G C -1.748 173.065 174.900 -0.145 0.000 1.214 282 G CA -0.913 43.972 45.100 -0.358 0.000 0.979 282 G HN 0.505 nan 8.290 nan 0.000 0.454 283 P HA -0.139 nan 4.420 nan 0.000 0.216 283 P C 2.042 179.298 177.300 -0.074 0.000 1.150 283 P CA 0.499 63.574 63.100 -0.042 0.000 0.843 283 P CB 0.242 31.937 31.700 -0.009 0.000 0.787 284 V N 0.092 119.943 119.914 -0.104 0.000 2.307 284 V HA -0.235 3.879 4.120 -0.010 0.000 0.245 284 V C 2.483 178.504 176.094 -0.122 0.000 1.045 284 V CA 2.192 64.428 62.300 -0.106 0.000 1.024 284 V CB -1.819 29.932 31.823 -0.121 0.000 0.651 284 V HN 0.097 nan 8.190 nan 0.000 0.449 285 A N -0.025 122.699 122.820 -0.160 0.000 1.883 285 A HA -0.253 4.060 4.320 -0.010 0.000 0.217 285 A C 2.266 179.782 177.584 -0.113 0.000 1.186 285 A CA 2.300 54.246 52.037 -0.153 0.000 0.624 285 A CB -0.542 18.349 19.000 -0.182 0.000 0.822 285 A HN 0.405 nan 8.150 nan 0.000 0.444 286 M N -0.787 118.749 119.600 -0.107 0.000 2.073 286 M HA -0.186 4.288 4.480 -0.010 0.000 0.258 286 M C 2.239 178.485 176.300 -0.090 0.000 1.070 286 M CA 1.882 57.120 55.300 -0.102 0.000 1.103 286 M CB -1.334 31.211 32.600 -0.092 0.000 1.321 286 M HN 0.420 nan 8.290 nan 0.000 0.405 287 R N 0.068 120.522 120.500 -0.076 0.000 2.082 287 R HA -0.142 4.191 4.340 -0.010 0.000 0.234 287 R C 2.132 178.396 176.300 -0.059 0.000 1.136 287 R CA 1.994 58.057 56.100 -0.062 0.000 0.935 287 R CB -0.860 29.409 30.300 -0.052 0.000 0.842 287 R HN 0.471 nan 8.270 nan 0.000 0.430 288 V N -1.814 118.062 119.914 -0.063 0.000 3.241 288 V HA 0.007 4.121 4.120 -0.010 0.000 0.269 288 V C 1.834 177.901 176.094 -0.045 0.000 1.151 288 V CA 1.573 63.842 62.300 -0.053 0.000 1.158 288 V CB -0.465 31.322 31.823 -0.060 0.000 0.764 288 V HN 0.313 nan 8.190 nan 0.000 0.508 289 A N 0.583 123.369 122.820 -0.057 0.000 1.903 289 A HA -0.018 4.296 4.320 -0.010 0.000 0.213 289 A C 2.345 179.898 177.584 -0.052 0.000 1.185 289 A CA 1.515 53.521 52.037 -0.052 0.000 0.628 289 A CB -0.470 18.488 19.000 -0.070 0.000 0.830 289 A HN 0.533 nan 8.150 nan 0.000 0.446 290 K N -0.382 119.981 120.400 -0.063 0.000 2.057 290 K HA -0.078 4.236 4.320 -0.010 0.000 0.207 290 K C 1.903 178.479 176.600 -0.039 0.000 1.049 290 K CA 1.081 57.334 56.287 -0.057 0.000 0.931 290 K CB -0.224 32.240 32.500 -0.060 0.000 0.714 290 K HN 0.336 nan 8.250 nan 0.000 0.440 291 L N 0.841 122.043 121.223 -0.036 0.000 1.971 291 L HA -0.212 4.122 4.340 -0.010 0.000 0.215 291 L C 2.538 179.395 176.870 -0.021 0.000 1.072 291 L CA 2.182 57.006 54.840 -0.026 0.000 0.758 291 L CB -1.267 40.776 42.059 -0.025 0.000 0.889 291 L HN 0.359 nan 8.230 nan 0.000 0.433 292 A N -0.196 122.613 122.820 -0.019 0.000 1.908 292 A HA -0.218 4.095 4.320 -0.010 0.000 0.218 292 A C 2.182 179.757 177.584 -0.016 0.000 1.181 292 A CA 1.772 53.802 52.037 -0.013 0.000 0.627 292 A CB -0.554 18.444 19.000 -0.005 0.000 0.818 292 A HN 0.448 nan 8.150 nan 0.000 0.445 293 I N -0.321 120.236 120.570 -0.022 0.000 2.163 293 I HA -0.230 3.934 4.170 -0.010 0.000 0.240 293 I C 2.237 178.342 176.117 -0.021 0.000 1.081 293 I CA 1.204 62.490 61.300 -0.023 0.000 1.353 293 I CB -0.534 37.448 38.000 -0.031 0.000 1.054 293 I HN 0.270 nan 8.210 nan 0.000 0.407 294 N N 0.713 119.400 118.700 -0.023 0.000 2.104 294 N HA -0.215 4.518 4.740 -0.010 0.000 0.190 294 N C 1.934 177.434 175.510 -0.016 0.000 1.024 294 N CA 1.494 54.533 53.050 -0.020 0.000 0.853 294 N CB -0.278 38.197 38.487 -0.020 0.000 1.008 294 N HN 0.452 nan 8.380 nan 0.000 0.424 295 Q N -0.404 119.387 119.800 -0.015 0.000 2.083 295 Q HA 0.062 4.395 4.340 -0.010 0.000 0.198 295 Q C 2.172 178.164 176.000 -0.012 0.000 0.969 295 Q CA 1.307 57.103 55.803 -0.013 0.000 0.838 295 Q CB -0.324 28.407 28.738 -0.012 0.000 0.900 295 Q HN 0.394 nan 8.270 nan 0.000 0.436 296 G N 0.378 109.170 108.800 -0.012 0.000 2.432 296 G HA2 -0.226 3.727 3.960 -0.010 0.000 0.219 296 G HA3 -0.226 3.727 3.960 -0.010 0.000 0.219 296 G C 1.317 176.209 174.900 -0.013 0.000 1.135 296 G CA 0.576 45.669 45.100 -0.012 0.000 0.767 296 G HN 0.173 nan 8.290 nan 0.000 0.550 297 M N 0.566 120.158 119.600 -0.014 0.000 2.460 297 M HA 0.047 4.520 4.480 -0.010 0.000 0.263 297 M C 1.581 177.873 176.300 -0.013 0.000 1.071 297 M CA 0.826 56.117 55.300 -0.014 0.000 1.096 297 M CB -0.362 32.228 32.600 -0.016 0.000 1.408 297 M HN 0.142 nan 8.290 nan 0.000 0.463 298 E N 0.403 120.596 120.200 -0.012 0.000 2.481 298 E HA 0.159 4.503 4.350 -0.010 0.000 0.198 298 E C 0.539 177.133 176.600 -0.010 0.000 1.027 298 E CA 0.094 56.487 56.400 -0.011 0.000 0.900 298 E CB 0.316 30.010 29.700 -0.011 0.000 0.993 298 E HN 0.366 nan 8.360 nan 0.000 0.482 299 V N -1.613 118.295 119.914 -0.010 0.000 3.164 299 V HA 0.398 4.512 4.120 -0.010 0.000 0.313 299 V C 0.028 176.116 176.094 -0.009 0.000 1.188 299 V CA -1.369 60.926 62.300 -0.009 0.000 1.058 299 V CB 1.577 33.395 31.823 -0.008 0.000 1.110 299 V HN -0.009 nan 8.190 nan 0.000 0.453 300 D N 0.387 120.782 120.400 -0.009 0.000 2.400 300 D HA -0.022 4.612 4.640 -0.010 0.000 0.238 300 D C 1.033 177.327 176.300 -0.010 0.000 1.157 300 D CA -0.358 53.637 54.000 -0.009 0.000 0.889 300 D CB 1.475 42.270 40.800 -0.008 0.000 1.199 300 D HN 0.519 nan 8.370 nan 0.000 0.436 301 L N 2.749 123.965 121.223 -0.011 0.000 2.042 301 L HA -0.207 4.127 4.340 -0.010 0.000 0.210 301 L C 2.243 179.105 176.870 -0.013 0.000 1.076 301 L CA 1.415 56.248 54.840 -0.012 0.000 0.749 301 L CB -0.603 41.448 42.059 -0.013 0.000 0.893 301 L HN 0.492 nan 8.230 nan 0.000 0.432 302 V N -0.838 119.069 119.914 -0.012 0.000 2.295 302 V HA -0.312 3.802 4.120 -0.010 0.000 0.246 302 V C 2.433 178.520 176.094 -0.011 0.000 1.049 302 V CA 2.257 64.550 62.300 -0.012 0.000 1.024 302 V CB -1.080 30.736 31.823 -0.011 0.000 0.648 302 V HN 0.529 nan 8.190 nan 0.000 0.447 303 T N 0.207 114.755 114.554 -0.010 0.000 2.867 303 T HA -0.081 4.263 4.350 -0.010 0.000 0.268 303 T C 1.917 176.611 174.700 -0.009 0.000 1.057 303 T CA 1.300 63.395 62.100 -0.009 0.000 1.136 303 T CB -0.582 68.282 68.868 -0.008 0.000 0.874 303 T HN 0.628 nan 8.240 nan 0.000 0.466 304 G N 1.676 110.470 108.800 -0.010 0.000 2.440 304 G HA2 -0.160 3.794 3.960 -0.010 0.000 0.218 304 G HA3 -0.160 3.794 3.960 -0.010 0.000 0.218 304 G C 1.421 176.315 174.900 -0.011 0.000 1.154 304 G CA 0.533 45.627 45.100 -0.010 0.000 0.767 304 G HN 0.465 nan 8.290 nan 0.000 0.552 305 L N 0.486 121.701 121.223 -0.013 0.000 2.201 305 L HA 0.041 4.375 4.340 -0.010 0.000 0.212 305 L C 3.332 180.194 176.870 -0.013 0.000 1.105 305 L CA 0.696 55.526 54.840 -0.017 0.000 0.775 305 L CB -0.342 41.703 42.059 -0.022 0.000 0.913 305 L HN 0.308 nan 8.230 nan 0.000 0.440 306 A N 0.692 123.506 122.820 -0.010 0.000 1.873 306 A HA -0.149 4.164 4.320 -0.010 0.000 0.215 306 A C 2.205 179.789 177.584 0.001 0.000 1.186 306 A CA 1.331 53.364 52.037 -0.006 0.000 0.616 306 A CB -0.573 18.424 19.000 -0.006 0.000 0.823 306 A HN 0.311 nan 8.150 nan 0.000 0.442 307 I N -0.341 120.228 120.570 -0.000 0.000 2.208 307 I HA -0.287 3.877 4.170 -0.010 0.000 0.245 307 I C 2.559 178.683 176.117 0.011 0.000 1.097 307 I CA 1.879 63.181 61.300 0.002 0.000 1.363 307 I CB -0.310 37.689 38.000 -0.003 0.000 1.051 307 I HN 0.573 nan 8.210 nan 0.000 0.413 308 E N 1.194 121.400 120.200 0.011 0.000 2.077 308 E HA -0.302 4.041 4.350 -0.010 0.000 0.193 308 E C 2.109 178.742 176.600 0.055 0.000 0.989 308 E CA 1.499 57.914 56.400 0.026 0.000 0.800 308 E CB -0.032 29.673 29.700 0.008 0.000 0.746 308 E HN 0.542 nan 8.360 nan 0.000 0.452 309 E N 0.153 120.372 120.200 0.031 0.000 2.051 309 E HA -0.203 4.141 4.350 -0.010 0.000 0.192 309 E C 1.980 178.627 176.600 0.080 0.000 0.991 309 E CA 1.170 57.598 56.400 0.047 0.000 0.799 309 E CB -0.244 29.461 29.700 0.009 0.000 0.748 309 E HN 0.315 nan 8.360 nan 0.000 0.449 310 A N 0.364 123.210 122.820 0.044 0.000 1.978 310 A HA -0.182 4.131 4.320 -0.010 0.000 0.220 310 A C 2.407 180.010 177.584 0.032 0.000 1.170 310 A CA 1.452 53.509 52.037 0.032 0.000 0.636 310 A CB -0.790 18.219 19.000 0.014 0.000 0.810 310 A HN 0.544 nan 8.150 nan 0.000 0.448 311 C N -2.901 116.422 119.300 0.039 0.000 2.500 311 C HA 0.019 4.473 4.460 -0.010 0.000 0.279 311 C C 2.419 177.423 174.990 0.023 0.000 1.288 311 C CA 0.809 59.838 59.018 0.019 0.000 1.710 311 C CB -1.461 26.287 27.740 0.014 0.000 2.052 311 C HN 0.739 nan 8.230 nan 0.000 0.488 312 Y N 2.427 122.706 120.300 -0.036 0.000 2.193 312 Y HA -0.213 4.330 4.550 -0.011 0.000 0.285 312 Y C 2.453 178.331 175.900 -0.036 0.000 1.166 312 Y CA 1.573 59.650 58.100 -0.039 0.000 1.181 312 Y CB -0.469 37.970 38.460 -0.035 0.000 0.976 312 Y HN 0.264 nan 8.280 nan 0.000 0.520 313 A N 0.043 122.918 122.820 0.092 0.000 1.940 313 A HA -0.295 4.019 4.320 -0.010 0.000 0.219 313 A C 2.090 179.636 177.584 -0.064 0.000 1.176 313 A CA 2.067 54.123 52.037 0.032 0.000 0.631 313 A CB -0.737 18.291 19.000 0.047 0.000 0.814 313 A HN 0.684 nan 8.150 nan 0.000 0.446 314 Q N -0.870 118.884 119.800 -0.077 0.000 2.224 314 Q HA -0.116 4.218 4.340 -0.010 0.000 0.203 314 Q C 2.105 178.023 176.000 -0.137 0.000 0.970 314 Q CA 1.736 57.486 55.803 -0.089 0.000 0.865 314 Q CB -0.296 28.401 28.738 -0.069 0.000 0.922 314 Q HN 0.910 nan 8.270 nan 0.000 0.445 315 T N -2.173 112.246 114.554 -0.225 0.000 3.081 315 T HA 0.093 4.437 4.350 -0.010 0.000 0.255 315 T C 1.752 176.291 174.700 -0.268 0.000 1.113 315 T CA 0.006 61.946 62.100 -0.267 0.000 1.082 315 T CB -0.075 68.578 68.868 -0.359 0.000 0.939 315 T HN 0.112 nan 8.240 nan 0.000 0.506 316 I N 2.453 122.865 120.570 -0.264 0.000 2.113 316 I HA -0.037 4.126 4.170 -0.010 0.000 0.238 316 I C -0.368 175.690 176.117 -0.099 0.000 1.070 316 I CA 1.157 62.352 61.300 -0.175 0.000 1.332 316 I CB -1.147 36.798 38.000 -0.092 0.000 1.044 316 I HN 0.223 nan 8.210 nan 0.000 0.402 317 P HA -0.001 nan 4.420 nan 0.000 0.256 317 P C 0.222 177.491 177.300 -0.052 0.000 1.335 317 P CA 0.540 63.610 63.100 -0.049 0.000 0.808 317 P CB -0.787 30.891 31.700 -0.037 0.000 1.305 318 T N -2.953 111.557 114.554 -0.074 0.000 2.899 318 T HA 0.290 4.634 4.350 -0.010 0.000 0.284 318 T C 1.185 175.857 174.700 -0.046 0.000 1.004 318 T CA -0.615 61.445 62.100 -0.067 0.000 1.043 318 T CB 1.690 70.498 68.868 -0.100 0.000 1.013 318 T HN -0.087 nan 8.240 nan 0.000 0.518 319 K N 0.284 120.669 120.400 -0.026 0.000 2.228 319 K HA -0.031 4.283 4.320 -0.010 0.000 0.202 319 K C 1.603 178.213 176.600 0.018 0.000 1.051 319 K CA 0.666 56.954 56.287 0.002 0.000 0.960 319 K CB -0.028 32.481 32.500 0.015 0.000 0.743 319 K HN 0.558 nan 8.250 nan 0.000 0.458 320 D N 1.184 121.575 120.400 -0.016 0.000 2.123 320 D HA -0.175 4.459 4.640 -0.010 0.000 0.196 320 D C 1.895 178.162 176.300 -0.056 0.000 0.992 320 D CA 1.066 55.047 54.000 -0.033 0.000 0.833 320 D CB -0.015 40.646 40.800 -0.232 0.000 0.954 320 D HN 0.150 nan 8.370 nan 0.000 0.455 321 R N 0.498 120.934 120.500 -0.105 0.000 2.083 321 R HA -0.109 4.224 4.340 -0.010 0.000 0.237 321 R C 2.565 178.873 176.300 0.014 0.000 1.137 321 R CA 0.876 56.926 56.100 -0.083 0.000 0.951 321 R CB -0.321 29.912 30.300 -0.112 0.000 0.851 321 R HN 0.174 nan 8.270 nan 0.000 0.434 322 L N 0.484 121.721 121.223 0.023 0.000 2.012 322 L HA -0.199 4.135 4.340 -0.010 0.000 0.210 322 L C 2.623 179.548 176.870 0.091 0.000 1.073 322 L CA 1.703 56.571 54.840 0.047 0.000 0.748 322 L CB -0.673 41.406 42.059 0.034 0.000 0.891 322 L HN 0.295 nan 8.230 nan 0.000 0.431 323 E N 0.936 121.213 120.200 0.129 0.000 2.085 323 E HA -0.187 4.157 4.350 -0.010 0.000 0.194 323 E C 2.096 178.825 176.600 0.216 0.000 0.994 323 E CA 1.677 58.179 56.400 0.170 0.000 0.801 323 E CB -0.531 29.310 29.700 0.235 0.000 0.743 323 E HN 0.340 nan 8.360 nan 0.000 0.453 324 G N 0.701 109.701 108.800 0.333 0.000 2.440 324 G HA2 -0.249 3.704 3.960 -0.010 0.000 0.218 324 G HA3 -0.249 3.704 3.960 -0.010 0.000 0.218 324 G C 1.623 176.639 174.900 0.193 0.000 1.154 324 G CA 1.117 46.413 45.100 0.326 0.000 0.767 324 G HN 0.340 nan 8.290 nan 0.000 0.552 325 L N -0.613 120.692 121.223 0.137 0.000 2.217 325 L HA 0.077 4.411 4.340 -0.010 0.000 0.211 325 L C 2.625 179.601 176.870 0.176 0.000 1.107 325 L CA 0.054 54.969 54.840 0.126 0.000 0.783 325 L CB -0.276 41.828 42.059 0.075 0.000 0.919 325 L HN 0.179 nan 8.230 nan 0.000 0.442 326 L N 0.069 121.372 121.223 0.134 0.000 2.023 326 L HA -0.034 4.300 4.340 -0.010 0.000 0.205 326 L C 2.691 179.620 176.870 0.098 0.000 1.073 326 L CA 1.919 56.822 54.840 0.104 0.000 0.745 326 L CB -0.792 41.310 42.059 0.072 0.000 0.900 326 L HN 0.124 nan 8.230 nan 0.000 0.435 327 A N -0.637 122.238 122.820 0.092 0.000 1.873 327 A HA -0.330 3.984 4.320 -0.010 0.000 0.218 327 A C 2.314 179.947 177.584 0.082 0.000 1.193 327 A CA 2.213 54.280 52.037 0.051 0.000 0.629 327 A CB -1.377 17.628 19.000 0.007 0.000 0.826 327 A HN 0.525 nan 8.150 nan 0.000 0.447 328 F N 0.847 120.802 119.950 0.007 0.000 2.043 328 F HA -0.271 4.249 4.527 -0.010 0.000 0.297 328 F C 2.287 178.092 175.800 0.009 0.000 1.118 328 F CA 2.651 60.658 58.000 0.012 0.000 1.202 328 F CB -0.354 38.662 39.000 0.027 0.000 0.965 328 F HN 0.264 nan 8.300 nan 0.000 0.482 329 K N 0.329 120.798 120.400 0.114 0.000 2.074 329 K HA -0.238 4.075 4.320 -0.010 0.000 0.209 329 K C 1.210 177.752 176.600 -0.097 0.000 1.048 329 K CA 2.163 58.450 56.287 -0.001 0.000 0.926 329 K CB -0.368 32.198 32.500 0.110 0.000 0.713 329 K HN 0.504 nan 8.250 nan 0.000 0.444 330 E N 0.797 120.962 120.200 -0.057 0.000 2.368 330 E HA 0.021 4.365 4.350 -0.010 0.000 0.188 330 E C -0.851 175.696 176.600 -0.088 0.000 1.061 330 E CA -0.198 56.166 56.400 -0.060 0.000 0.933 330 E CB 0.359 30.044 29.700 -0.026 0.000 1.091 330 E HN 0.115 nan 8.360 nan 0.000 0.458 331 K N 1.748 122.057 120.400 -0.152 0.000 4.075 331 K HA -0.262 4.052 4.320 -0.010 0.000 0.278 331 K C -0.611 175.938 176.600 -0.085 0.000 0.862 331 K CA 0.801 56.998 56.287 -0.150 0.000 0.762 331 K CB -1.343 31.072 32.500 -0.142 0.000 1.660 331 K HN 0.437 nan 8.250 nan 0.000 0.437 332 R N -1.773 118.689 120.500 -0.063 0.000 2.663 332 R HA 0.571 4.904 4.340 -0.010 0.000 0.267 332 R C -3.086 173.188 176.300 -0.044 0.000 1.038 332 R CA -2.372 53.699 56.100 -0.047 0.000 0.886 332 R CB 1.044 31.318 30.300 -0.043 0.000 1.249 332 R HN -0.207 nan 8.270 nan 0.000 0.463 333 P HA 0.146 nan 4.420 nan 0.000 0.267 333 P C -2.451 174.769 177.300 -0.133 0.000 1.200 333 P CA -0.809 62.248 63.100 -0.073 0.000 0.772 333 P CB 0.108 31.769 31.700 -0.065 0.000 0.855 334 P HA 0.280 nan 4.420 nan 0.000 0.280 334 P C -0.642 176.329 177.300 -0.548 0.000 1.244 334 P CA -0.097 62.704 63.100 -0.498 0.000 0.784 334 P CB 0.690 31.880 31.700 -0.850 0.000 0.913 335 R N 3.099 123.347 120.500 -0.420 0.000 2.471 335 R HA 0.315 4.649 4.340 -0.010 0.000 0.292 335 R C -0.393 175.840 176.300 -0.112 0.000 1.192 335 R CA -0.308 55.663 56.100 -0.216 0.000 1.257 335 R CB 0.056 30.303 30.300 -0.088 0.000 1.130 335 R HN 0.566 nan 8.270 nan 0.000 0.558 336 Y N 1.755 122.063 120.300 0.013 0.000 2.335 336 Y HA 0.220 4.764 4.550 -0.011 0.000 0.323 336 Y C 1.062 176.966 175.900 0.006 0.000 1.224 336 Y CA -0.741 57.364 58.100 0.008 0.000 1.241 336 Y CB 1.457 39.921 38.460 0.007 0.000 1.235 336 Y HN 0.308 nan 8.280 nan 0.000 0.492 337 K N 1.132 121.643 120.400 0.186 0.000 3.481 337 K HA 0.450 4.763 4.320 -0.010 0.000 0.166 337 K C 0.009 176.640 176.600 0.052 0.000 1.032 337 K CA -0.193 56.151 56.287 0.095 0.000 0.776 337 K CB 0.251 32.794 32.500 0.071 0.000 0.797 337 K HN 0.871 nan 8.250 nan 0.000 0.516 338 G N 1.410 110.228 108.800 0.030 0.000 2.740 338 G HA2 -0.321 3.632 3.960 -0.010 0.000 0.250 338 G HA3 -0.321 3.632 3.960 -0.010 0.000 0.250 338 G C -0.174 174.719 174.900 -0.011 0.000 1.358 338 G CA 0.555 45.650 45.100 -0.009 0.000 0.897 338 G HN 0.956 nan 8.290 nan 0.000 0.567 339 E N 0.000 120.187 120.200 -0.022 0.000 2.725 339 E HA 0.000 4.344 4.350 -0.010 0.000 0.291 339 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 339 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440