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 3jxg_1_D DATA FIRST_RESID 58 DATA SEQUENCE PYWAYSGAYG PEHWVTSSVS cGGSHQSPID ILDHHARVGD EYQELQLDGF DATA SEQUENCE DNESSNKTWM KNTGKTVAIL LKDDYFVSGA GLPGRFKAEK VEFHWGHSNG DATA SEQUENCE SAGSEHSVNG RRFPVEMQIF FYNPXXXDSF QTAISENRII GAMAIFFQVS DATA SEQUENCE PRDNSALDPI IHGLKGVVHH EKETFLDPFI LRDLLPASLG SYYRYTGSLT DATA SEQUENCE TPPcSEIVEW IVFRRPVPIS YHQLEAFYSI FTTEQQXHVK SVEYLRNNFR DATA SEQUENCE PQQALNDRVV SKS 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 58 P HA 0.000 nan 4.420 nan 0.000 0.216 58 P C 0.000 177.386 177.300 0.143 0.000 1.155 58 P CA 0.000 63.165 63.100 0.108 0.000 0.800 58 P CB 0.000 31.762 31.700 0.103 0.000 0.726 59 Y N 3.435 123.725 120.300 -0.017 0.000 2.511 59 Y HA 0.452 5.003 4.550 0.001 0.000 0.332 59 Y C -0.190 175.730 175.900 0.034 0.000 1.177 59 Y CA 0.523 58.556 58.100 -0.112 0.000 1.422 59 Y CB 0.555 38.850 38.460 -0.275 0.000 1.271 59 Y HN 0.483 nan 8.280 nan 0.000 0.550 60 W N 4.833 125.642 121.300 -0.818 0.000 3.083 60 W HA 0.849 5.510 4.660 0.001 0.000 0.333 60 W C -1.977 174.165 176.519 -0.628 0.000 1.217 60 W CA -1.234 55.791 57.345 -0.533 0.000 1.170 60 W CB 0.970 30.030 29.460 -0.666 0.000 1.437 60 W HN 0.826 nan 8.180 nan 0.000 0.557 61 A N 0.603 123.527 122.820 0.174 0.000 2.552 61 A HA 0.700 5.020 4.320 0.001 0.000 0.288 61 A C -1.481 176.347 177.584 0.406 0.000 1.193 61 A CA -0.635 51.425 52.037 0.039 0.000 0.713 61 A CB 1.207 20.277 19.000 0.116 0.000 1.305 61 A HN 0.621 nan 8.150 nan 0.000 0.424 62 Y N 0.754 121.251 120.300 0.329 0.000 2.466 62 Y HA 0.264 4.815 4.550 0.001 0.000 0.272 62 Y C 1.150 177.101 175.900 0.085 0.000 1.169 62 Y CA 0.776 59.026 58.100 0.250 0.000 1.285 62 Y CB 0.256 38.778 38.460 0.103 0.000 1.078 62 Y HN 0.753 nan 8.280 nan 0.000 0.523 63 S N -2.560 113.286 115.700 0.242 0.000 2.672 63 S HA 0.770 5.241 4.470 0.001 0.000 0.271 63 S C 0.062 174.772 174.600 0.182 0.000 1.171 63 S CA -0.578 57.717 58.200 0.158 0.000 0.817 63 S CB 1.608 64.871 63.200 0.104 0.000 1.150 63 S HN 0.648 nan 8.310 nan 0.000 0.478 64 G N 0.552 109.433 108.800 0.134 0.000 2.681 64 G HA2 0.295 4.255 3.960 0.001 0.000 0.220 64 G HA3 0.295 4.255 3.960 0.001 0.000 0.220 64 G C 0.792 175.710 174.900 0.029 0.000 1.353 64 G CA 0.138 45.299 45.100 0.102 0.000 0.872 64 G HN 1.973 nan 8.290 nan 0.000 0.557 65 A N -1.514 121.227 122.820 -0.131 0.000 2.121 65 A HA 0.297 4.618 4.320 0.001 0.000 0.218 65 A C 1.552 178.761 177.584 -0.624 0.000 1.154 65 A CA 2.273 53.982 52.037 -0.547 0.000 0.679 65 A CB -0.274 18.368 19.000 -0.596 0.000 0.795 65 A HN 1.003 nan 8.150 nan 0.000 0.458 66 Y N -0.413 119.990 120.300 0.171 0.000 2.607 66 Y HA 0.376 4.927 4.550 0.001 0.000 0.266 66 Y C 1.558 177.735 175.900 0.462 0.000 1.178 66 Y CA -0.615 57.693 58.100 0.347 0.000 1.226 66 Y CB -0.211 38.521 38.460 0.453 0.000 1.144 66 Y HN 0.240 nan 8.280 nan 0.000 0.528 67 G N 0.845 109.891 108.800 0.410 0.000 2.616 67 G HA2 0.151 4.112 3.960 0.001 0.000 0.268 67 G HA3 0.151 4.112 3.960 0.001 0.000 0.268 67 G C -1.608 173.158 174.900 -0.224 0.000 1.213 67 G CA -1.090 44.157 45.100 0.245 0.000 0.926 67 G HN -0.027 nan 8.290 nan 0.000 0.523 68 P HA -0.135 nan 4.420 nan 0.000 0.216 68 P C 1.399 178.161 177.300 -0.896 0.000 1.154 68 P CA 1.458 63.564 63.100 -1.657 0.000 0.865 68 P CB 0.182 31.259 31.700 -1.037 0.000 0.789 69 E N -1.924 117.929 120.200 -0.580 0.000 2.265 69 E HA -0.170 4.180 4.350 0.001 0.000 0.196 69 E C 1.420 177.675 176.600 -0.575 0.000 0.996 69 E CA 1.062 57.121 56.400 -0.567 0.000 0.832 69 E CB -0.775 28.535 29.700 -0.650 0.000 0.756 69 E HN 0.552 nan 8.360 nan 0.000 0.491 70 H N -2.133 116.877 119.070 -0.100 0.000 2.652 70 H HA 0.090 4.646 4.556 0.001 0.000 0.274 70 H C 0.656 176.106 175.328 0.203 0.000 1.021 70 H CA -0.147 55.919 56.048 0.030 0.000 1.187 70 H CB 0.052 29.817 29.762 0.006 0.000 1.505 70 H HN 0.203 nan 8.280 nan 0.000 0.530 71 W N 1.311 122.671 121.300 0.101 0.000 2.342 71 W HA -0.142 4.519 4.660 0.001 0.000 0.297 71 W C 2.292 178.846 176.519 0.058 0.000 1.213 71 W CA 0.532 57.924 57.345 0.079 0.000 1.251 71 W CB -1.142 28.308 29.460 -0.015 0.000 1.136 71 W HN 0.042 nan 8.180 nan 0.000 0.526 72 V N 0.764 120.832 119.914 0.256 0.000 2.568 72 V HA -0.298 3.823 4.120 0.001 0.000 0.253 72 V C 1.932 178.108 176.094 0.136 0.000 1.072 72 V CA 2.646 65.038 62.300 0.153 0.000 1.084 72 V CB -0.667 31.209 31.823 0.088 0.000 0.676 72 V HN 0.129 nan 8.190 nan 0.000 0.469 73 T N -0.440 114.214 114.554 0.166 0.000 2.833 73 T HA -0.114 4.237 4.350 0.001 0.000 0.269 73 T C 1.804 176.590 174.700 0.142 0.000 1.054 73 T CA 1.895 64.082 62.100 0.145 0.000 1.135 73 T CB -0.133 68.831 68.868 0.160 0.000 0.869 73 T HN 0.601 nan 8.240 nan 0.000 0.466 74 S N 0.147 115.948 115.700 0.168 0.000 2.520 74 S HA 0.252 4.723 4.470 0.001 0.000 0.219 74 S C 0.548 175.202 174.600 0.089 0.000 1.028 74 S CA -0.384 57.899 58.200 0.137 0.000 0.921 74 S CB 0.669 63.975 63.200 0.177 0.000 0.844 74 S HN 0.176 nan 8.310 nan 0.000 0.495 75 S N 1.194 116.946 115.700 0.086 0.000 2.524 75 S HA 0.223 4.693 4.470 0.001 0.000 0.227 75 S C 0.556 175.189 174.600 0.056 0.000 1.304 75 S CA -0.427 57.797 58.200 0.041 0.000 1.185 75 S CB 1.606 64.794 63.200 -0.019 0.000 1.104 75 S HN 0.134 nan 8.310 nan 0.000 0.475 76 V N 3.242 123.184 119.914 0.047 0.000 2.568 76 V HA -0.149 3.971 4.120 0.001 0.000 0.253 76 V C 1.842 177.962 176.094 0.044 0.000 1.072 76 V CA 2.434 64.762 62.300 0.047 0.000 1.084 76 V CB -0.354 31.490 31.823 0.036 0.000 0.676 76 V HN 0.798 nan 8.190 nan 0.000 0.469 77 S N -1.044 114.678 115.700 0.037 0.000 2.419 77 S HA -0.209 4.262 4.470 0.001 0.000 0.233 77 S C 1.819 176.455 174.600 0.060 0.000 1.016 77 S CA 1.585 59.809 58.200 0.040 0.000 0.974 77 S CB -0.663 62.556 63.200 0.031 0.000 0.786 77 S HN 0.813 nan 8.310 nan 0.000 0.492 78 c N 1.237 119.885 118.600 0.079 0.000 2.422 78 c HA 0.017 4.588 4.570 0.001 0.000 0.286 78 c C 2.413 176.557 174.090 0.091 0.000 1.412 78 c CA 0.500 56.905 56.329 0.128 0.000 1.786 78 c CB -1.644 41.002 42.510 0.228 0.000 1.835 78 c HN 0.699 nan 8.230 nan 0.000 0.533 79 G N -0.212 108.624 108.800 0.060 0.000 3.189 79 G HA2 0.406 4.367 3.960 0.001 0.000 0.225 79 G HA3 0.406 4.367 3.960 0.001 0.000 0.225 79 G C 0.828 175.735 174.900 0.013 0.000 1.159 79 G CA 0.606 45.724 45.100 0.030 0.000 0.763 79 G HN 0.584 nan 8.290 nan 0.000 0.549 80 G N 0.118 108.931 108.800 0.021 0.000 2.683 80 G HA2 0.334 4.295 3.960 0.001 0.000 0.260 80 G HA3 0.334 4.295 3.960 0.001 0.000 0.260 80 G C 1.112 175.992 174.900 -0.033 0.000 1.238 80 G CA 0.571 45.668 45.100 -0.005 0.000 0.934 80 G HN 0.508 nan 8.290 nan 0.000 0.534 81 S N -2.522 113.107 115.700 -0.119 0.000 2.539 81 S HA 0.166 4.637 4.470 0.001 0.000 0.221 81 S C 0.495 175.002 174.600 -0.155 0.000 0.987 81 S CA -0.215 57.886 58.200 -0.165 0.000 0.929 81 S CB -0.056 62.999 63.200 -0.242 0.000 0.832 81 S HN 0.607 nan 8.310 nan 0.000 0.492 82 H N 1.522 120.639 119.070 0.078 0.000 2.412 82 H HA 0.418 4.974 4.556 0.001 0.000 0.239 82 H C -0.196 175.222 175.328 0.151 0.000 1.388 82 H CA -0.705 55.412 56.048 0.115 0.000 1.148 82 H CB 0.327 30.161 29.762 0.120 0.000 1.637 82 H HN 0.249 nan 8.280 nan 0.000 0.542 83 Q N 0.570 120.501 119.800 0.217 0.000 2.193 83 Q HA 0.484 4.825 4.340 0.001 0.000 0.246 83 Q C -0.189 175.934 176.000 0.205 0.000 0.959 83 Q CA -0.414 55.505 55.803 0.192 0.000 0.904 83 Q CB 2.369 31.177 28.738 0.115 0.000 1.238 83 Q HN 0.343 nan 8.270 nan 0.000 0.469 84 S N 1.507 117.326 115.700 0.198 0.000 2.600 84 S HA 0.663 5.134 4.470 0.001 0.000 0.300 84 S C -2.393 172.185 174.600 -0.035 0.000 1.087 84 S CA -1.133 57.120 58.200 0.088 0.000 0.965 84 S CB 2.100 65.388 63.200 0.147 0.000 1.089 84 S HN 0.437 nan 8.310 nan 0.000 0.496 85 P HA 0.563 nan 4.420 nan 0.000 0.281 85 P C -0.995 176.079 177.300 -0.378 0.000 1.281 85 P CA -0.641 62.074 63.100 -0.641 0.000 0.811 85 P CB 0.595 31.728 31.700 -0.944 0.000 1.154 86 I N -3.749 116.593 120.570 -0.379 0.000 3.042 86 I HA 0.581 4.752 4.170 0.001 0.000 0.310 86 I C -0.719 175.288 176.117 -0.183 0.000 1.117 86 I CA -1.243 59.897 61.300 -0.265 0.000 1.003 86 I CB 2.035 39.802 38.000 -0.389 0.000 1.228 86 I HN 0.025 nan 8.210 nan 0.000 0.443 87 D N 3.094 123.391 120.400 -0.171 0.000 2.277 87 D HA 0.435 5.075 4.640 0.001 0.000 0.249 87 D C -0.689 175.490 176.300 -0.202 0.000 1.134 87 D CA -0.088 53.826 54.000 -0.144 0.000 0.863 87 D CB 0.939 41.657 40.800 -0.136 0.000 1.143 87 D HN 0.493 nan 8.370 nan 0.000 0.458 88 I N 4.818 125.261 120.570 -0.211 0.000 2.297 88 I HA 0.162 4.332 4.170 0.001 0.000 0.291 88 I C -0.092 175.834 176.117 -0.319 0.000 1.033 88 I CA -0.682 60.406 61.300 -0.354 0.000 1.253 88 I CB 0.935 38.599 38.000 -0.561 0.000 1.396 88 I HN 0.227 nan 8.210 nan 0.000 0.476 89 L N 6.247 127.265 121.223 -0.340 0.000 2.261 89 L HA 0.150 4.491 4.340 0.001 0.000 0.289 89 L C 1.137 177.823 176.870 -0.306 0.000 1.059 89 L CA -0.135 54.486 54.840 -0.367 0.000 0.816 89 L CB 0.821 42.449 42.059 -0.718 0.000 1.191 89 L HN 0.579 nan 8.230 nan 0.000 0.431 90 D N 1.376 121.753 120.400 -0.039 0.000 2.133 90 D HA -0.269 4.372 4.640 0.001 0.000 0.195 90 D C 1.965 178.351 176.300 0.143 0.000 0.997 90 D CA 1.672 55.742 54.000 0.118 0.000 0.840 90 D CB 0.287 41.235 40.800 0.246 0.000 0.947 90 D HN 0.654 nan 8.370 nan 0.000 0.452 91 H N -1.859 117.242 119.070 0.052 0.000 2.556 91 H HA 0.052 4.609 4.556 0.001 0.000 0.268 91 H C 0.931 176.408 175.328 0.248 0.000 0.996 91 H CA 0.928 57.048 56.048 0.120 0.000 1.157 91 H CB -0.830 28.998 29.762 0.109 0.000 1.355 91 H HN 0.513 nan 8.280 nan 0.000 0.597 92 H N -0.115 118.747 119.070 -0.346 0.000 2.705 92 H HA 0.479 5.036 4.556 0.001 0.000 0.269 92 H C 0.597 175.849 175.328 -0.125 0.000 0.998 92 H CA -0.010 55.896 56.048 -0.238 0.000 1.193 92 H CB 0.842 30.417 29.762 -0.313 0.000 1.485 92 H HN 0.343 nan 8.280 nan 0.000 0.521 93 A N 1.985 124.824 122.820 0.032 0.000 2.401 93 A HA 0.226 4.547 4.320 0.001 0.000 0.259 93 A C 0.402 178.024 177.584 0.064 0.000 1.103 93 A CA -0.299 51.768 52.037 0.050 0.000 0.789 93 A CB 0.282 19.349 19.000 0.112 0.000 1.035 93 A HN 0.372 nan 8.150 nan 0.000 0.491 94 R N 2.629 123.160 120.500 0.053 0.000 2.308 94 R HA 0.413 4.754 4.340 0.001 0.000 0.305 94 R C -0.994 175.328 176.300 0.037 0.000 1.053 94 R CA -0.481 55.639 56.100 0.034 0.000 0.957 94 R CB 0.640 30.952 30.300 0.021 0.000 1.022 94 R HN 0.473 nan 8.270 nan 0.000 0.461 95 V N 4.624 124.549 119.914 0.018 0.000 2.450 95 V HA 0.074 4.195 4.120 0.001 0.000 0.281 95 V C 1.150 177.237 176.094 -0.012 0.000 1.019 95 V CA 0.282 62.581 62.300 -0.002 0.000 1.062 95 V CB 0.667 32.483 31.823 -0.012 0.000 0.979 95 V HN 0.950 nan 8.190 nan 0.000 0.477 96 G N 4.021 112.813 108.800 -0.012 0.000 2.353 96 G HA2 0.280 4.241 3.960 0.001 0.000 0.239 96 G HA3 0.280 4.241 3.960 0.001 0.000 0.239 96 G C 0.331 175.202 174.900 -0.048 0.000 1.295 96 G CA 0.068 45.159 45.100 -0.015 0.000 0.884 96 G HN 0.964 nan 8.290 nan 0.000 0.537 97 D N 0.211 120.557 120.400 -0.089 0.000 2.692 97 D HA 0.072 4.713 4.640 0.001 0.000 0.290 97 D C 0.645 176.847 176.300 -0.164 0.000 1.455 97 D CA -0.197 53.744 54.000 -0.097 0.000 0.796 97 D CB 0.216 40.972 40.800 -0.072 0.000 1.131 97 D HN 0.536 nan 8.370 nan 0.000 0.467 98 E N -0.775 119.251 120.200 -0.291 0.000 2.354 98 E HA 0.132 4.482 4.350 0.001 0.000 0.203 98 E C -0.392 175.943 176.600 -0.442 0.000 0.841 98 E CA 0.153 56.246 56.400 -0.511 0.000 1.046 98 E CB 0.668 29.770 29.700 -0.998 0.000 1.040 98 E HN 0.102 nan 8.360 nan 0.000 0.504 99 Y N 1.305 121.613 120.300 0.013 0.000 2.567 99 Y HA 0.258 4.809 4.550 0.001 0.000 0.333 99 Y C 0.453 176.364 175.900 0.019 0.000 1.106 99 Y CA -1.372 56.737 58.100 0.015 0.000 1.157 99 Y CB 0.565 39.036 38.460 0.018 0.000 1.277 99 Y HN -0.131 nan 8.280 nan 0.000 0.490 100 Q N 1.789 121.714 119.800 0.209 0.000 2.474 100 Q HA 0.071 4.411 4.340 0.001 0.000 0.256 100 Q C -0.366 175.708 176.000 0.123 0.000 1.048 100 Q CA -0.525 55.350 55.803 0.119 0.000 0.922 100 Q CB 0.632 29.418 28.738 0.081 0.000 1.288 100 Q HN 0.835 nan 8.270 nan 0.000 0.484 101 E N 1.775 122.035 120.200 0.100 0.000 2.404 101 E HA 0.090 4.440 4.350 0.001 0.000 0.261 101 E C -0.428 176.220 176.600 0.080 0.000 1.074 101 E CA -0.625 55.856 56.400 0.136 0.000 0.917 101 E CB 0.419 30.187 29.700 0.113 0.000 0.965 101 E HN 0.484 nan 8.360 nan 0.000 0.433 102 L N 1.854 123.114 121.223 0.062 0.000 2.559 102 L HA -0.086 4.255 4.340 0.001 0.000 0.282 102 L C -0.324 176.496 176.870 -0.083 0.000 1.232 102 L CA 1.063 55.815 54.840 -0.146 0.000 0.885 102 L CB 0.369 42.135 42.059 -0.489 0.000 1.131 102 L HN 0.682 nan 8.230 nan 0.000 0.498 103 Q N 4.465 124.209 119.800 -0.093 0.000 2.325 103 Q HA 0.585 4.926 4.340 0.001 0.000 0.270 103 Q C -1.849 174.117 176.000 -0.058 0.000 1.020 103 Q CA -0.289 55.485 55.803 -0.049 0.000 0.785 103 Q CB 1.287 30.018 28.738 -0.011 0.000 1.259 103 Q HN 0.673 nan 8.270 nan 0.000 0.452 104 L N 3.420 124.600 121.223 -0.072 0.000 2.307 104 L HA 0.624 4.964 4.340 0.001 0.000 0.284 104 L C -0.691 176.266 176.870 0.146 0.000 1.023 104 L CA -0.811 53.980 54.840 -0.082 0.000 0.810 104 L CB 1.673 43.473 42.059 -0.431 0.000 1.231 104 L HN 0.642 nan 8.230 nan 0.000 0.423 105 D N 2.250 122.877 120.400 0.379 0.000 2.629 105 D HA 0.409 5.050 4.640 0.001 0.000 0.250 105 D C 0.764 177.384 176.300 0.533 0.000 1.126 105 D CA 0.138 54.373 54.000 0.392 0.000 0.852 105 D CB 2.323 43.315 40.800 0.320 0.000 1.335 105 D HN 0.799 nan 8.370 nan 0.000 0.518 106 G N 1.404 110.432 108.800 0.381 0.000 2.176 106 G HA2 -0.346 3.615 3.960 0.001 0.000 0.253 106 G HA3 -0.346 3.615 3.960 0.001 0.000 0.253 106 G C 0.819 175.940 174.900 0.368 0.000 0.979 106 G CA -0.105 45.157 45.100 0.270 0.000 0.641 106 G HN 0.510 nan 8.290 nan 0.000 0.530 107 F N 1.060 121.183 119.950 0.289 0.000 2.502 107 F HA 0.097 4.624 4.527 0.001 0.000 0.298 107 F C 2.112 178.025 175.800 0.189 0.000 1.111 107 F CA 1.209 59.372 58.000 0.272 0.000 1.445 107 F CB 0.221 39.303 39.000 0.138 0.000 1.081 107 F HN 0.127 nan 8.300 nan 0.000 0.558 108 D N -0.646 119.934 120.400 0.300 0.000 2.349 108 D HA -0.021 4.619 4.640 0.001 0.000 0.215 108 D C 0.183 176.562 176.300 0.131 0.000 1.016 108 D CA 0.364 54.474 54.000 0.183 0.000 0.870 108 D CB -0.218 40.665 40.800 0.137 0.000 0.917 108 D HN 0.184 nan 8.370 nan 0.000 0.524 109 N N 1.845 120.622 118.700 0.128 0.000 2.530 109 N HA 0.059 4.800 4.740 0.001 0.000 0.273 109 N C 0.231 175.762 175.510 0.035 0.000 1.173 109 N CA 0.094 53.175 53.050 0.053 0.000 0.967 109 N CB 1.116 39.598 38.487 -0.009 0.000 1.109 109 N HN 0.118 nan 8.380 nan 0.000 0.453 110 E N 0.411 120.605 120.200 -0.010 0.000 2.414 110 E HA 0.031 4.382 4.350 0.001 0.000 0.263 110 E C 0.333 176.852 176.600 -0.136 0.000 1.000 110 E CA -0.080 56.284 56.400 -0.061 0.000 0.914 110 E CB 0.544 30.216 29.700 -0.046 0.000 0.948 110 E HN 0.571 nan 8.360 nan 0.000 0.444 111 S N 2.026 117.553 115.700 -0.288 0.000 2.608 111 S HA 0.076 4.546 4.470 0.001 0.000 0.261 111 S C 0.367 174.830 174.600 -0.230 0.000 1.314 111 S CA -0.964 57.025 58.200 -0.351 0.000 0.992 111 S CB 1.514 64.201 63.200 -0.854 0.000 0.935 111 S HN 0.431 nan 8.310 nan 0.000 0.564 112 S N 0.596 116.198 115.700 -0.164 0.000 2.562 112 S HA 0.081 4.552 4.470 0.001 0.000 0.281 112 S C 1.009 175.573 174.600 -0.059 0.000 1.333 112 S CA -0.296 57.847 58.200 -0.095 0.000 1.052 112 S CB -0.465 62.698 63.200 -0.062 0.000 0.884 112 S HN 0.827 nan 8.310 nan 0.000 0.506 113 N N 3.351 122.019 118.700 -0.053 0.000 2.575 113 N HA -0.005 4.735 4.740 0.001 0.000 0.192 113 N C 0.817 176.284 175.510 -0.073 0.000 1.200 113 N CA 0.373 53.410 53.050 -0.023 0.000 0.897 113 N CB 0.010 38.472 38.487 -0.042 0.000 0.990 113 N HN 0.681 nan 8.380 nan 0.000 0.449 114 K N -0.232 120.124 120.400 -0.074 0.000 2.353 114 K HA 0.118 4.439 4.320 0.001 0.000 0.195 114 K C -0.398 176.385 176.600 0.305 0.000 1.031 114 K CA -0.094 56.110 56.287 -0.139 0.000 1.079 114 K CB 0.304 32.723 32.500 -0.136 0.000 0.857 114 K HN 0.066 nan 8.250 nan 0.000 0.535 115 T N 3.241 117.966 114.554 0.286 0.000 2.902 115 T HA 0.001 4.352 4.350 0.001 0.000 0.301 115 T C -0.402 174.644 174.700 0.576 0.000 1.012 115 T CA -0.040 62.278 62.100 0.363 0.000 1.151 115 T CB 0.119 69.134 68.868 0.245 0.000 0.946 115 T HN 0.323 nan 8.240 nan 0.000 0.542 116 W N 3.695 125.163 121.300 0.281 0.000 2.950 116 W HA 0.710 5.371 4.660 0.000 0.000 0.340 116 W C -1.551 175.016 176.519 0.081 0.000 1.139 116 W CA -1.705 55.739 57.345 0.165 0.000 1.188 116 W CB 1.331 30.783 29.460 -0.013 0.000 1.426 116 W HN 0.549 nan 8.180 nan 0.000 0.531 117 M N 3.457 123.121 119.600 0.107 0.000 2.528 117 M HA 0.552 5.032 4.480 0.001 0.000 0.321 117 M C -1.447 174.882 176.300 0.048 0.000 1.153 117 M CA -0.446 54.824 55.300 -0.050 0.000 0.951 117 M CB 2.613 35.207 32.600 -0.009 0.000 1.705 117 M HN 0.613 nan 8.290 nan 0.000 0.451 118 K N 2.880 123.267 120.400 -0.021 0.000 2.468 118 K HA 0.289 4.610 4.320 0.001 0.000 0.252 118 K C -1.400 175.257 176.600 0.095 0.000 0.932 118 K CA -0.731 55.617 56.287 0.103 0.000 0.794 118 K CB 1.456 34.058 32.500 0.170 0.000 1.241 118 K HN 0.767 nan 8.250 nan 0.000 0.428 119 N N 2.625 121.402 118.700 0.128 0.000 2.402 119 N HA -0.008 4.733 4.740 0.001 0.000 0.252 119 N C 0.357 176.009 175.510 0.237 0.000 1.118 119 N CA 0.185 53.336 53.050 0.169 0.000 0.945 119 N CB 1.215 39.803 38.487 0.168 0.000 1.147 119 N HN 0.723 nan 8.380 nan 0.000 0.495 120 T N 0.457 115.135 114.554 0.206 0.000 3.100 120 T HA 0.206 4.557 4.350 0.001 0.000 0.253 120 T C 1.291 176.112 174.700 0.201 0.000 1.118 120 T CA 0.556 62.782 62.100 0.210 0.000 1.058 120 T CB -0.137 68.815 68.868 0.140 0.000 0.953 120 T HN 0.571 nan 8.240 nan 0.000 0.515 121 G N 1.618 110.455 108.800 0.062 0.000 2.253 121 G HA2 -0.266 3.695 3.960 0.001 0.000 0.251 121 G HA3 -0.266 3.695 3.960 0.001 0.000 0.251 121 G C 1.049 175.851 174.900 -0.164 0.000 0.998 121 G CA 0.415 45.292 45.100 -0.373 0.000 0.621 121 G HN 0.496 nan 8.290 nan 0.000 0.524 122 K N -0.305 120.077 120.400 -0.030 0.000 2.399 122 K HA 0.336 4.656 4.320 0.001 0.000 0.196 122 K C 0.859 177.541 176.600 0.137 0.000 1.103 122 K CA 1.193 57.519 56.287 0.065 0.000 0.986 122 K CB 1.081 33.606 32.500 0.042 0.000 0.952 122 K HN 0.514 nan 8.250 nan 0.000 0.541 123 T N -0.675 113.963 114.554 0.139 0.000 2.661 123 T HA 0.364 4.715 4.350 0.001 0.000 0.305 123 T C -1.751 173.139 174.700 0.317 0.000 1.441 123 T CA -0.522 61.684 62.100 0.176 0.000 0.999 123 T CB 1.362 70.302 68.868 0.121 0.000 1.650 123 T HN -0.270 nan 8.240 nan 0.000 0.489 124 V N 2.059 122.244 119.914 0.452 0.000 2.370 124 V HA 0.816 4.937 4.120 0.001 0.000 0.283 124 V C 0.349 176.623 176.094 0.299 0.000 1.023 124 V CA -0.435 62.048 62.300 0.305 0.000 0.857 124 V CB 0.701 32.631 31.823 0.178 0.000 0.985 124 V HN 1.065 nan 8.190 nan 0.000 0.443 125 A N 6.202 129.102 122.820 0.133 0.000 2.355 125 A HA 0.924 5.245 4.320 0.001 0.000 0.324 125 A C -0.792 176.748 177.584 -0.073 0.000 1.117 125 A CA -0.623 51.442 52.037 0.047 0.000 0.785 125 A CB 1.029 20.011 19.000 -0.029 0.000 1.254 125 A HN 0.758 nan 8.150 nan 0.000 0.453 126 I N 1.990 122.508 120.570 -0.087 0.000 2.389 126 I HA 0.267 4.438 4.170 0.001 0.000 0.288 126 I C -0.923 175.039 176.117 -0.259 0.000 0.999 126 I CA -0.672 60.532 61.300 -0.161 0.000 1.129 126 I CB 1.761 39.753 38.000 -0.014 0.000 1.288 126 I HN 0.539 nan 8.210 nan 0.000 0.444 127 L N 8.022 128.957 121.223 -0.480 0.000 2.260 127 L HA 0.450 4.791 4.340 0.001 0.000 0.289 127 L C -0.593 176.193 176.870 -0.140 0.000 1.057 127 L CA 0.026 54.635 54.840 -0.384 0.000 0.811 127 L CB 0.611 42.304 42.059 -0.610 0.000 1.184 127 L HN 0.438 nan 8.230 nan 0.000 0.429 128 L N 6.045 127.240 121.223 -0.047 0.000 2.349 128 L HA 0.340 4.681 4.340 0.001 0.000 0.275 128 L C 0.914 177.825 176.870 0.067 0.000 1.115 128 L CA -0.315 54.561 54.840 0.060 0.000 0.820 128 L CB 0.467 42.575 42.059 0.082 0.000 1.135 128 L HN 0.559 nan 8.230 nan 0.000 0.445 129 K N 1.475 121.921 120.400 0.077 0.000 2.414 129 K HA 0.277 4.598 4.320 0.001 0.000 0.204 129 K C -0.755 175.817 176.600 -0.047 0.000 1.026 129 K CA 0.012 56.329 56.287 0.050 0.000 1.108 129 K CB 0.365 32.924 32.500 0.098 0.000 0.855 129 K HN 0.623 nan 8.250 nan 0.000 0.517 130 D N -0.056 120.263 120.400 -0.134 0.000 2.553 130 D HA 0.226 4.867 4.640 0.001 0.000 0.249 130 D C -1.065 174.935 176.300 -0.500 0.000 1.062 130 D CA -0.584 53.209 54.000 -0.345 0.000 1.085 130 D CB 1.046 41.526 40.800 -0.533 0.000 1.350 130 D HN -0.222 nan 8.370 nan 0.000 0.575 131 D N 0.295 120.353 120.400 -0.569 0.000 2.373 131 D HA 0.274 4.915 4.640 0.001 0.000 0.227 131 D C -1.020 174.828 176.300 -0.753 0.000 1.091 131 D CA -0.048 53.621 54.000 -0.551 0.000 0.840 131 D CB 0.362 41.075 40.800 -0.145 0.000 1.060 131 D HN 0.215 nan 8.370 nan 0.000 0.502 132 Y N 1.580 121.545 120.300 -0.559 0.000 2.376 132 Y HA 0.517 5.068 4.550 0.001 0.000 0.340 132 Y C -0.464 175.217 175.900 -0.364 0.000 0.965 132 Y CA -0.991 56.862 58.100 -0.413 0.000 1.078 132 Y CB 1.181 39.244 38.460 -0.661 0.000 1.193 132 Y HN 0.164 nan 8.280 nan 0.000 0.452 133 F N 1.783 122.012 119.950 0.465 0.000 2.563 133 F HA 0.742 5.269 4.527 0.001 0.000 0.316 133 F C -0.554 175.483 175.800 0.395 0.000 1.076 133 F CA -1.210 57.023 58.000 0.389 0.000 0.921 133 F CB 1.972 41.086 39.000 0.190 0.000 1.209 133 F HN 0.231 nan 8.300 nan 0.000 0.462 134 V N 2.091 122.229 119.914 0.373 0.000 2.876 134 V HA 0.888 5.009 4.120 0.001 0.000 0.312 134 V C -1.061 175.059 176.094 0.043 0.000 1.085 134 V CA -0.190 62.136 62.300 0.044 0.000 0.945 134 V CB 2.127 33.725 31.823 -0.375 0.000 1.017 134 V HN 0.960 nan 8.190 nan 0.000 0.428 135 S N 3.649 119.334 115.700 -0.025 0.000 2.643 135 S HA 0.984 5.454 4.470 0.001 0.000 0.270 135 S C -0.094 174.462 174.600 -0.072 0.000 1.166 135 S CA 0.194 58.391 58.200 -0.004 0.000 0.815 135 S CB 1.111 64.334 63.200 0.037 0.000 1.139 135 S HN 2.688 nan 8.310 nan 0.000 0.472 136 G N 0.348 109.111 108.800 -0.061 0.000 2.698 136 G HA2 0.358 4.318 3.960 0.001 0.000 0.225 136 G HA3 0.358 4.318 3.960 0.001 0.000 0.225 136 G C 0.525 175.351 174.900 -0.123 0.000 1.345 136 G CA 0.802 45.864 45.100 -0.063 0.000 0.871 136 G HN 2.518 nan 8.290 nan 0.000 0.540 137 A N -1.594 121.199 122.820 -0.045 0.000 2.832 137 A HA 0.364 4.685 4.320 0.001 0.000 0.280 137 A C 2.319 179.763 177.584 -0.234 0.000 1.464 137 A CA 1.822 53.845 52.037 -0.023 0.000 0.804 137 A CB -1.588 17.356 19.000 -0.093 0.000 1.020 137 A HN 3.372 nan 8.150 nan 0.000 0.563 138 G N -2.961 105.504 108.800 -0.558 0.000 2.179 138 G HA2 -0.212 3.748 3.960 0.001 0.000 0.260 138 G HA3 -0.212 3.748 3.960 0.001 0.000 0.260 138 G C 0.168 174.751 174.900 -0.528 0.000 0.977 138 G CA 0.377 44.805 45.100 -1.119 0.000 0.641 138 G HN 1.488 nan 8.290 nan 0.000 0.533 139 L N 1.395 122.419 121.223 -0.333 0.000 2.453 139 L HA 0.351 4.691 4.340 0.001 0.000 0.272 139 L C -1.540 175.313 176.870 -0.029 0.000 1.182 139 L CA -1.627 53.082 54.840 -0.218 0.000 0.858 139 L CB 0.448 42.351 42.059 -0.259 0.000 1.120 139 L HN -0.066 nan 8.230 nan 0.000 0.474 140 P HA 0.225 nan 4.420 nan 0.000 0.244 140 P C 0.358 177.767 177.300 0.182 0.000 1.769 140 P CA 0.228 63.407 63.100 0.131 0.000 1.102 140 P CB 0.466 32.245 31.700 0.131 0.000 1.937 141 G N 1.591 110.458 108.800 0.111 0.000 2.512 141 G HA2 -0.177 3.784 3.960 0.001 0.000 0.210 141 G HA3 -0.177 3.784 3.960 0.001 0.000 0.210 141 G C -1.129 173.819 174.900 0.080 0.000 1.295 141 G CA -0.944 44.173 45.100 0.028 0.000 0.934 141 G HN 0.645 nan 8.290 nan 0.000 0.554 142 R N -0.537 119.929 120.500 -0.057 0.000 2.346 142 R HA 0.670 5.010 4.340 0.001 0.000 0.311 142 R C -1.100 175.171 176.300 -0.048 0.000 0.983 142 R CA -0.579 55.543 56.100 0.036 0.000 0.880 142 R CB 0.413 30.692 30.300 -0.036 0.000 1.100 142 R HN 0.313 nan 8.270 nan 0.000 0.453 143 F N 2.558 122.581 119.950 0.122 0.000 2.495 143 F HA 0.406 4.934 4.527 0.001 0.000 0.327 143 F C 0.227 176.195 175.800 0.279 0.000 1.103 143 F CA -0.561 57.515 58.000 0.127 0.000 0.949 143 F CB 1.806 40.801 39.000 -0.008 0.000 1.142 143 F HN 0.258 nan 8.300 nan 0.000 0.457 144 K N 2.296 122.807 120.400 0.185 0.000 2.244 144 K HA 0.799 5.120 4.320 0.001 0.000 0.260 144 K C -0.794 175.741 176.600 -0.109 0.000 0.951 144 K CA -0.730 55.458 56.287 -0.166 0.000 0.826 144 K CB 1.477 33.658 32.500 -0.531 0.000 1.108 144 K HN 0.758 nan 8.250 nan 0.000 0.433 145 A N 2.904 125.580 122.820 -0.241 0.000 2.440 145 A HA 0.087 4.408 4.320 0.001 0.000 0.251 145 A C 0.570 177.971 177.584 -0.304 0.000 1.089 145 A CA -0.040 51.622 52.037 -0.625 0.000 0.779 145 A CB 0.707 19.277 19.000 -0.717 0.000 1.022 145 A HN 1.004 nan 8.150 nan 0.000 0.492 146 E N 1.652 121.668 120.200 -0.306 0.000 2.228 146 E HA 0.166 4.517 4.350 0.001 0.000 0.197 146 E C 0.318 176.766 176.600 -0.253 0.000 0.909 146 E CA 1.267 57.550 56.400 -0.195 0.000 0.911 146 E CB 0.124 29.609 29.700 -0.358 0.000 0.887 146 E HN 0.743 nan 8.360 nan 0.000 0.481 147 K N -1.443 118.764 120.400 -0.322 0.000 2.615 147 K HA 0.560 4.880 4.320 0.001 0.000 0.291 147 K C -1.569 174.941 176.600 -0.150 0.000 1.017 147 K CA -0.997 55.153 56.287 -0.230 0.000 0.882 147 K CB 1.803 34.152 32.500 -0.252 0.000 1.522 147 K HN -0.110 nan 8.250 nan 0.000 0.412 148 V N 0.856 120.696 119.914 -0.123 0.000 2.656 148 V HA 0.466 4.587 4.120 0.001 0.000 0.307 148 V C -0.874 175.150 176.094 -0.117 0.000 1.051 148 V CA -0.644 61.558 62.300 -0.164 0.000 0.893 148 V CB 1.613 33.292 31.823 -0.239 0.000 0.999 148 V HN 0.805 nan 8.190 nan 0.000 0.426 149 E N 2.531 122.660 120.200 -0.118 0.000 2.336 149 E HA 0.696 5.047 4.350 0.001 0.000 0.267 149 E C -1.833 174.604 176.600 -0.272 0.000 0.906 149 E CA -0.608 55.772 56.400 -0.033 0.000 0.781 149 E CB 2.897 32.717 29.700 0.201 0.000 1.261 149 E HN 0.498 nan 8.360 nan 0.000 0.436 150 F N 0.691 120.688 119.950 0.078 0.000 2.563 150 F HA 0.405 4.933 4.527 0.001 0.000 0.316 150 F C 0.029 175.789 175.800 -0.066 0.000 1.076 150 F CA -0.694 57.405 58.000 0.164 0.000 0.921 150 F CB 1.629 40.890 39.000 0.435 0.000 1.209 150 F HN 0.275 nan 8.300 nan 0.000 0.462 151 H N 1.401 120.748 119.070 0.462 0.000 2.667 151 H HA 0.341 4.898 4.556 0.001 0.000 0.353 151 H C -1.334 174.176 175.328 0.303 0.000 1.072 151 H CA -0.936 55.238 56.048 0.210 0.000 1.214 151 H CB 2.056 31.935 29.762 0.195 0.000 1.600 151 H HN 0.852 nan 8.280 nan 0.000 0.527 152 W N 1.776 123.221 121.300 0.240 0.000 3.039 152 W HA 0.694 5.355 4.660 0.002 0.000 0.354 152 W C -0.287 176.415 176.519 0.305 0.000 1.206 152 W CA -1.093 56.339 57.345 0.146 0.000 1.134 152 W CB 0.285 29.707 29.460 -0.063 0.000 1.493 152 W HN 0.629 nan 8.180 nan 0.000 0.591 153 G N -0.874 108.297 108.800 0.619 0.000 3.227 153 G HA2 0.170 4.131 3.960 0.001 0.000 0.171 153 G HA3 0.170 4.131 3.960 0.001 0.000 0.171 153 G C -0.105 175.090 174.900 0.491 0.000 1.463 153 G CA 0.402 45.803 45.100 0.502 0.000 1.016 153 G HN 0.769 nan 8.290 nan 0.000 0.594 154 H N -0.855 118.312 119.070 0.161 0.000 2.338 154 H HA 0.266 4.823 4.556 0.001 0.000 0.291 154 H C 0.433 175.432 175.328 -0.549 0.000 0.989 154 H CA 1.394 57.410 56.048 -0.053 0.000 1.281 154 H CB 0.899 30.641 29.762 -0.032 0.000 1.484 154 H HN 0.551 nan 8.280 nan 0.000 0.576 155 S N -0.560 114.881 115.700 -0.433 0.000 2.615 155 S HA 0.168 4.639 4.470 0.001 0.000 0.268 155 S C -0.341 174.093 174.600 -0.277 0.000 1.146 155 S CA -0.219 57.491 58.200 -0.818 0.000 0.818 155 S CB 1.400 64.416 63.200 -0.307 0.000 1.111 155 S HN 0.386 nan 8.310 nan 0.000 0.465 156 N N 0.321 118.976 118.700 -0.076 0.000 2.696 156 N HA -0.167 4.574 4.740 0.001 0.000 0.249 156 N C 0.939 176.654 175.510 0.340 0.000 1.090 156 N CA 2.496 55.639 53.050 0.156 0.000 0.716 156 N CB -1.460 37.038 38.487 0.018 0.000 1.020 156 N HN 2.314 nan 8.380 nan 0.000 0.548 157 G N -1.766 107.286 108.800 0.419 0.000 2.147 157 G HA2 -0.300 3.661 3.960 0.001 0.000 0.244 157 G HA3 -0.300 3.661 3.960 0.001 0.000 0.244 157 G C 0.184 175.213 174.900 0.214 0.000 1.005 157 G CA 1.195 46.507 45.100 0.353 0.000 0.713 157 G HN 1.632 nan 8.290 nan 0.000 0.515 158 S N -0.263 115.539 115.700 0.170 0.000 2.569 158 S HA 0.570 5.041 4.470 0.001 0.000 0.274 158 S C 1.039 175.706 174.600 0.112 0.000 1.353 158 S CA 0.454 58.716 58.200 0.103 0.000 1.023 158 S CB 1.432 64.680 63.200 0.080 0.000 0.876 158 S HN 2.012 nan 8.310 nan 0.000 0.540 159 A N 1.610 124.445 122.820 0.025 0.000 2.561 159 A HA 0.464 4.785 4.320 0.001 0.000 0.251 159 A C 1.189 178.736 177.584 -0.060 0.000 1.062 159 A CA 0.059 52.060 52.037 -0.060 0.000 0.761 159 A CB -0.857 18.043 19.000 -0.167 0.000 0.986 159 A HN 1.411 nan 8.150 nan 0.000 0.510 160 G N 1.318 110.103 108.800 -0.026 0.000 3.146 160 G HA2 0.298 4.258 3.960 0.001 0.000 0.238 160 G HA3 0.298 4.258 3.960 0.001 0.000 0.238 160 G C 0.662 175.541 174.900 -0.035 0.000 1.022 160 G CA 0.732 45.861 45.100 0.049 0.000 0.880 160 G HN 1.148 nan 8.290 nan 0.000 0.533 161 S N -0.014 115.671 115.700 -0.026 0.000 2.593 161 S HA 0.333 4.803 4.470 0.001 0.000 0.269 161 S C 0.725 175.277 174.600 -0.079 0.000 1.334 161 S CA -0.130 58.150 58.200 0.133 0.000 1.015 161 S CB 1.988 65.432 63.200 0.407 0.000 0.912 161 S HN 0.263 nan 8.310 nan 0.000 0.541 162 E N 0.798 121.008 120.200 0.016 0.000 2.057 162 E HA 0.021 4.372 4.350 0.001 0.000 0.190 162 E C -0.001 176.499 176.600 -0.167 0.000 0.969 162 E CA 0.617 56.933 56.400 -0.140 0.000 0.812 162 E CB -0.167 29.379 29.700 -0.256 0.000 0.777 162 E HN 0.771 nan 8.360 nan 0.000 0.455 163 H N 0.428 119.537 119.070 0.065 0.000 2.603 163 H HA 0.199 4.756 4.556 0.001 0.000 0.370 163 H C 0.042 175.497 175.328 0.211 0.000 1.225 163 H CA 0.069 56.186 56.048 0.116 0.000 1.410 163 H CB 1.066 30.923 29.762 0.159 0.000 1.495 163 H HN -0.001 nan 8.280 nan 0.000 0.602 164 S N -0.116 115.719 115.700 0.224 0.000 2.618 164 S HA 0.666 5.137 4.470 0.001 0.000 0.277 164 S C -1.354 173.291 174.600 0.075 0.000 1.138 164 S CA -0.985 57.257 58.200 0.070 0.000 0.844 164 S CB 1.453 64.613 63.200 -0.066 0.000 1.127 164 S HN 0.326 nan 8.310 nan 0.000 0.474 165 V N 2.405 122.342 119.914 0.038 0.000 2.487 165 V HA 0.496 4.616 4.120 0.001 0.000 0.298 165 V C -0.375 175.715 176.094 -0.007 0.000 1.028 165 V CA -0.838 61.493 62.300 0.051 0.000 0.860 165 V CB 0.993 32.942 31.823 0.211 0.000 0.991 165 V HN 1.030 nan 8.190 nan 0.000 0.427 166 N N 3.798 122.478 118.700 -0.033 0.000 2.708 166 N HA -0.228 4.513 4.740 0.001 0.000 0.249 166 N C 1.219 176.688 175.510 -0.069 0.000 1.097 166 N CA 1.638 54.672 53.050 -0.026 0.000 0.710 166 N CB -1.086 37.409 38.487 0.013 0.000 1.032 166 N HN 1.580 nan 8.380 nan 0.000 0.551 167 G N -0.648 108.095 108.800 -0.094 0.000 2.179 167 G HA2 -0.400 3.561 3.960 0.001 0.000 0.260 167 G HA3 -0.400 3.561 3.960 0.001 0.000 0.260 167 G C 0.085 174.889 174.900 -0.160 0.000 0.977 167 G CA 0.687 45.717 45.100 -0.116 0.000 0.641 167 G HN 0.752 nan 8.290 nan 0.000 0.533 168 R N 0.642 121.021 120.500 -0.201 0.000 2.265 168 R HA 0.645 4.986 4.340 0.001 0.000 0.314 168 R C 0.651 176.663 176.300 -0.480 0.000 1.053 168 R CA -0.552 55.337 56.100 -0.351 0.000 0.931 168 R CB 0.402 30.455 30.300 -0.412 0.000 1.024 168 R HN 0.361 nan 8.270 nan 0.000 0.457 169 R N 2.998 123.214 120.500 -0.474 0.000 2.596 169 R HA 0.414 4.755 4.340 0.001 0.000 0.267 169 R C -0.845 175.076 176.300 -0.632 0.000 1.026 169 R CA -0.521 55.335 56.100 -0.406 0.000 1.087 169 R CB 0.982 31.126 30.300 -0.260 0.000 1.132 169 R HN 0.394 nan 8.270 nan 0.000 0.531 170 F N 0.565 120.403 119.950 -0.187 0.000 2.556 170 F HA 0.365 4.893 4.527 0.001 0.000 0.327 170 F C -1.267 174.550 175.800 0.028 0.000 1.059 170 F CA -2.313 55.640 58.000 -0.078 0.000 0.953 170 F CB 1.348 40.313 39.000 -0.059 0.000 1.227 170 F HN 0.368 nan 8.300 nan 0.000 0.478 171 P HA -0.051 nan 4.420 nan 0.000 0.220 171 P C -0.180 177.227 177.300 0.179 0.000 1.148 171 P CA 1.236 64.450 63.100 0.190 0.000 0.803 171 P CB 0.638 32.434 31.700 0.161 0.000 0.782 172 V N -0.665 119.377 119.914 0.215 0.000 2.888 172 V HA 0.357 4.478 4.120 0.001 0.000 0.309 172 V C -0.545 175.762 176.094 0.356 0.000 1.114 172 V CA -0.875 61.500 62.300 0.125 0.000 0.940 172 V CB 2.946 34.563 31.823 -0.343 0.000 1.021 172 V HN -0.100 nan 8.190 nan 0.000 0.426 173 E N 3.531 123.951 120.200 0.367 0.000 2.199 173 E HA 0.610 4.961 4.350 0.001 0.000 0.265 173 E C -1.158 175.637 176.600 0.325 0.000 0.882 173 E CA -0.653 55.981 56.400 0.389 0.000 0.759 173 E CB 1.898 31.824 29.700 0.377 0.000 1.148 173 E HN 0.753 nan 8.360 nan 0.000 0.412 174 M N 3.842 123.584 119.600 0.237 0.000 2.300 174 M HA 0.307 4.788 4.480 0.001 0.000 0.348 174 M C -1.262 175.025 176.300 -0.022 0.000 1.151 174 M CA -0.302 54.972 55.300 -0.043 0.000 1.046 174 M CB 1.259 33.872 32.600 0.022 0.000 1.647 174 M HN 0.535 nan 8.290 nan 0.000 0.451 175 Q N 4.827 124.568 119.800 -0.099 0.000 2.340 175 Q HA 0.594 4.935 4.340 0.001 0.000 0.268 175 Q C -1.440 174.354 176.000 -0.344 0.000 1.031 175 Q CA -0.502 55.224 55.803 -0.128 0.000 0.804 175 Q CB 2.803 31.563 28.738 0.036 0.000 1.286 175 Q HN 0.713 nan 8.270 nan 0.000 0.448 176 I N 2.613 122.951 120.570 -0.387 0.000 2.378 176 I HA 0.409 4.580 4.170 0.001 0.000 0.291 176 I C -0.877 174.887 176.117 -0.587 0.000 0.992 176 I CA -0.629 60.434 61.300 -0.395 0.000 1.154 176 I CB 0.850 38.722 38.000 -0.213 0.000 1.315 176 I HN 0.431 nan 8.210 nan 0.000 0.448 177 F N 5.437 125.181 119.950 -0.344 0.000 2.450 177 F HA 0.611 5.139 4.527 0.001 0.000 0.332 177 F C -0.298 175.290 175.800 -0.354 0.000 1.093 177 F CA -0.462 57.400 58.000 -0.230 0.000 1.003 177 F CB 1.288 40.111 39.000 -0.296 0.000 1.151 177 F HN 0.170 nan 8.300 nan 0.000 0.474 178 F N 1.450 121.545 119.950 0.242 0.000 2.588 178 F HA 0.579 5.107 4.527 0.001 0.000 0.314 178 F C -0.763 175.390 175.800 0.589 0.000 1.069 178 F CA -1.237 56.933 58.000 0.284 0.000 0.931 178 F CB 1.954 41.076 39.000 0.203 0.000 1.260 178 F HN 0.440 nan 8.300 nan 0.000 0.465 179 Y N -0.471 120.208 120.300 0.632 0.000 2.581 179 Y HA 0.539 5.090 4.550 0.001 0.000 0.345 179 Y C -1.256 174.746 175.900 0.170 0.000 1.036 179 Y CA -1.542 56.850 58.100 0.486 0.000 1.042 179 Y CB 1.080 39.768 38.460 0.379 0.000 1.289 179 Y HN 0.521 nan 8.280 nan 0.000 0.471 180 N N 3.334 121.988 118.700 -0.077 0.000 2.408 180 N HA 0.389 5.130 4.740 0.001 0.000 0.257 180 N C -2.701 172.795 175.510 -0.024 0.000 1.064 180 N CA -1.692 51.098 53.050 -0.435 0.000 0.952 180 N CB 0.748 38.827 38.487 -0.679 0.000 1.093 180 N HN 0.568 nan 8.380 nan 0.000 0.490 186 S N -1.159 114.376 115.700 -0.275 0.000 2.578 186 S HA 0.303 4.774 4.470 0.001 0.000 0.272 186 S C 0.108 174.169 174.600 -0.899 0.000 1.145 186 S CA -0.401 57.449 58.200 -0.583 0.000 0.835 186 S CB 0.138 63.210 63.200 -0.212 0.000 1.104 186 S HN 0.004 nan 8.310 nan 0.000 0.458 187 F N 1.973 121.262 119.950 -1.102 0.000 2.171 187 F HA -0.023 4.505 4.527 0.002 0.000 0.300 187 F C 2.486 178.125 175.800 -0.268 0.000 1.090 187 F CA 2.006 59.651 58.000 -0.591 0.000 1.293 187 F CB -0.213 38.665 39.000 -0.202 0.000 1.013 187 F HN 0.633 nan 8.300 nan 0.000 0.486 188 Q N -0.580 119.116 119.800 -0.174 0.000 2.050 188 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 188 Q C 2.451 178.320 176.000 -0.220 0.000 0.980 188 Q CA 2.119 57.819 55.803 -0.172 0.000 0.840 188 Q CB -1.509 27.198 28.738 -0.052 0.000 0.898 188 Q HN 0.405 nan 8.270 nan 0.000 0.424 189 T N 0.705 115.145 114.554 -0.190 0.000 2.867 189 T HA -0.054 4.296 4.350 0.001 0.000 0.268 189 T C 1.776 176.378 174.700 -0.163 0.000 1.057 189 T CA 1.304 63.317 62.100 -0.146 0.000 1.136 189 T CB -0.110 68.695 68.868 -0.106 0.000 0.874 189 T HN 0.358 nan 8.240 nan 0.000 0.466 190 A N 1.164 123.848 122.820 -0.226 0.000 1.877 190 A HA 0.036 4.357 4.320 0.001 0.000 0.216 190 A C 2.298 179.756 177.584 -0.209 0.000 1.186 190 A CA 1.494 53.425 52.037 -0.176 0.000 0.620 190 A CB -0.747 18.169 19.000 -0.140 0.000 0.822 190 A HN 0.622 nan 8.150 nan 0.000 0.443 191 I N 0.639 120.993 120.570 -0.360 0.000 2.179 191 I HA -0.253 3.918 4.170 0.001 0.000 0.242 191 I C 2.912 178.923 176.117 -0.176 0.000 1.088 191 I CA 1.719 62.834 61.300 -0.308 0.000 1.357 191 I CB -0.408 37.333 38.000 -0.430 0.000 1.051 191 I HN 0.549 nan 8.210 nan 0.000 0.409 192 S N 0.389 115.993 115.700 -0.159 0.000 2.419 192 S HA -0.149 4.322 4.470 0.001 0.000 0.233 192 S C 1.607 176.164 174.600 -0.072 0.000 1.016 192 S CA 1.005 59.146 58.200 -0.099 0.000 0.974 192 S CB -0.236 62.913 63.200 -0.085 0.000 0.786 192 S HN 0.399 nan 8.310 nan 0.000 0.492 193 E N 1.276 121.431 120.200 -0.075 0.000 2.474 193 E HA 0.191 4.542 4.350 0.001 0.000 0.195 193 E C -0.243 176.336 176.600 -0.036 0.000 1.039 193 E CA -0.101 56.271 56.400 -0.047 0.000 0.881 193 E CB -0.626 29.049 29.700 -0.041 0.000 0.970 193 E HN 0.703 nan 8.360 nan 0.000 0.486 194 N N 1.563 120.234 118.700 -0.048 0.000 2.727 194 N HA -0.176 4.565 4.740 0.001 0.000 0.249 194 N C -0.329 175.176 175.510 -0.009 0.000 1.048 194 N CA 0.480 53.512 53.050 -0.030 0.000 0.714 194 N CB -0.432 38.046 38.487 -0.014 0.000 0.959 194 N HN -0.034 nan 8.380 nan 0.000 0.544 195 R N 0.533 121.027 120.500 -0.011 0.000 2.532 195 R HA 0.378 4.718 4.340 0.001 0.000 0.272 195 R C 0.735 177.069 176.300 0.057 0.000 1.032 195 R CA -0.872 55.243 56.100 0.026 0.000 1.089 195 R CB 0.544 30.862 30.300 0.030 0.000 1.098 195 R HN 0.152 nan 8.270 nan 0.000 0.526 196 I N 4.398 125.027 120.570 0.098 0.000 2.683 196 I HA -0.018 4.153 4.170 0.001 0.000 0.286 196 I C 1.046 177.311 176.117 0.247 0.000 1.175 196 I CA 0.527 61.902 61.300 0.125 0.000 1.429 196 I CB -0.469 37.612 38.000 0.135 0.000 1.371 196 I HN 0.493 nan 8.210 nan 0.000 0.569 197 I N 3.069 123.732 120.570 0.155 0.000 3.067 197 I HA 0.925 5.096 4.170 0.001 0.000 0.312 197 I C 0.121 176.211 176.117 -0.045 0.000 1.073 197 I CA -0.824 60.631 61.300 0.259 0.000 1.016 197 I CB 2.210 40.371 38.000 0.269 0.000 1.227 197 I HN 0.463 nan 8.210 nan 0.000 0.456 198 G N 1.206 109.983 108.800 -0.039 0.000 2.453 198 G HA2 0.799 4.759 3.960 0.001 0.000 0.323 198 G HA3 0.799 4.759 3.960 0.001 0.000 0.323 198 G C -1.465 173.335 174.900 -0.167 0.000 1.198 198 G CA -0.720 44.157 45.100 -0.373 0.000 0.959 198 G HN 1.062 nan 8.290 nan 0.000 0.482 199 A N 1.456 123.981 122.820 -0.493 0.000 2.488 199 A HA 0.765 5.086 4.320 0.001 0.000 0.298 199 A C -0.548 176.779 177.584 -0.429 0.000 1.044 199 A CA -0.609 51.043 52.037 -0.641 0.000 0.693 199 A CB 1.436 19.504 19.000 -1.554 0.000 1.272 199 A HN 0.636 nan 8.150 nan 0.000 0.402 200 M N 1.693 121.203 119.600 -0.150 0.000 2.336 200 M HA 0.613 5.094 4.480 0.001 0.000 0.342 200 M C 0.087 176.441 176.300 0.090 0.000 1.128 200 M CA -0.359 54.947 55.300 0.010 0.000 1.016 200 M CB 2.108 34.831 32.600 0.204 0.000 1.665 200 M HN 0.856 nan 8.290 nan 0.000 0.445 201 A N 3.962 126.844 122.820 0.103 0.000 2.287 201 A HA 0.796 5.117 4.320 0.001 0.000 0.317 201 A C -0.969 176.513 177.584 -0.170 0.000 1.220 201 A CA -0.551 51.469 52.037 -0.029 0.000 0.835 201 A CB 0.307 19.162 19.000 -0.241 0.000 1.180 201 A HN 0.737 nan 8.150 nan 0.000 0.500 202 I N 2.712 123.198 120.570 -0.140 0.000 2.406 202 I HA 0.452 4.622 4.170 0.001 0.000 0.290 202 I C -0.824 175.191 176.117 -0.169 0.000 0.999 202 I CA -0.063 61.141 61.300 -0.160 0.000 1.124 202 I CB 1.344 39.322 38.000 -0.038 0.000 1.289 202 I HN 0.529 nan 8.210 nan 0.000 0.441 203 F N 5.370 125.274 119.950 -0.077 0.000 2.371 203 F HA 0.526 5.053 4.527 0.001 0.000 0.329 203 F C -0.074 175.668 175.800 -0.096 0.000 1.107 203 F CA -0.364 57.556 58.000 -0.133 0.000 1.137 203 F CB 0.511 39.026 39.000 -0.809 0.000 1.214 203 F HN 0.115 nan 8.300 nan 0.000 0.536 204 F N 0.774 120.817 119.950 0.155 0.000 2.492 204 F HA 0.574 5.102 4.527 0.001 0.000 0.327 204 F C -0.164 175.733 175.800 0.161 0.000 1.079 204 F CA -0.876 57.186 58.000 0.104 0.000 0.967 204 F CB 1.833 40.871 39.000 0.063 0.000 1.169 204 F HN 0.277 nan 8.300 nan 0.000 0.472 205 Q N 1.006 120.952 119.800 0.242 0.000 2.359 205 Q HA 0.556 4.897 4.340 0.001 0.000 0.274 205 Q C -1.472 174.572 176.000 0.075 0.000 1.074 205 Q CA -0.752 55.173 55.803 0.203 0.000 0.810 205 Q CB 2.140 31.010 28.738 0.220 0.000 1.342 205 Q HN 0.443 nan 8.270 nan 0.000 0.427 206 V N 2.634 122.534 119.914 -0.024 0.000 2.644 206 V HA 0.279 4.400 4.120 0.001 0.000 0.305 206 V C 0.135 176.155 176.094 -0.124 0.000 1.053 206 V CA 0.542 62.723 62.300 -0.198 0.000 1.186 206 V CB 0.778 32.304 31.823 -0.496 0.000 0.895 206 V HN 0.720 nan 8.190 nan 0.000 0.490 207 S N 5.050 120.686 115.700 -0.108 0.000 2.536 207 S HA 0.574 5.044 4.470 0.001 0.000 0.287 207 S C -1.940 172.658 174.600 -0.003 0.000 1.101 207 S CA -1.379 56.803 58.200 -0.030 0.000 0.950 207 S CB 2.155 65.358 63.200 0.004 0.000 1.056 207 S HN 0.543 nan 8.310 nan 0.000 0.481 208 P HA 0.023 nan 4.420 nan 0.000 0.225 208 P C -0.045 177.297 177.300 0.069 0.000 1.148 208 P CA 0.761 63.902 63.100 0.069 0.000 0.779 208 P CB 0.141 31.876 31.700 0.058 0.000 0.780 209 R N -0.034 120.498 120.500 0.054 0.000 2.670 209 R HA 0.245 4.586 4.340 0.001 0.000 0.289 209 R C -0.904 175.433 176.300 0.062 0.000 0.965 209 R CA -0.786 55.347 56.100 0.055 0.000 0.899 209 R CB 0.931 31.255 30.300 0.041 0.000 1.173 209 R HN -0.210 nan 8.270 nan 0.000 0.456 210 D N 1.700 122.146 120.400 0.076 0.000 2.493 210 D HA -0.077 4.563 4.640 0.001 0.000 0.240 210 D C -0.323 176.015 176.300 0.064 0.000 1.142 210 D CA 0.764 54.813 54.000 0.083 0.000 0.872 210 D CB 0.498 41.358 40.800 0.100 0.000 1.173 210 D HN 0.254 nan 8.370 nan 0.000 0.467 211 N N 0.814 119.554 118.700 0.066 0.000 2.415 211 N HA -0.002 4.739 4.740 0.001 0.000 0.246 211 N C 0.795 176.341 175.510 0.060 0.000 1.078 211 N CA -0.191 52.894 53.050 0.059 0.000 0.942 211 N CB 0.769 39.298 38.487 0.070 0.000 1.140 211 N HN 0.233 nan 8.380 nan 0.000 0.501 212 S N 3.126 118.856 115.700 0.051 0.000 2.423 212 S HA -0.123 4.348 4.470 0.001 0.000 0.231 212 S C 1.815 176.450 174.600 0.058 0.000 1.014 212 S CA 0.829 59.059 58.200 0.050 0.000 0.965 212 S CB -0.310 62.915 63.200 0.042 0.000 0.785 212 S HN 0.535 nan 8.310 nan 0.000 0.495 213 A N 1.573 124.430 122.820 0.063 0.000 2.076 213 A HA 0.177 4.497 4.320 0.001 0.000 0.220 213 A C 2.141 179.778 177.584 0.088 0.000 1.160 213 A CA 1.224 53.308 52.037 0.079 0.000 0.653 213 A CB -0.676 18.365 19.000 0.069 0.000 0.801 213 A HN 0.628 nan 8.150 nan 0.000 0.455 214 L N -1.089 120.181 121.223 0.079 0.000 2.567 214 L HA 0.004 4.344 4.340 0.001 0.000 0.225 214 L C 1.321 178.203 176.870 0.020 0.000 1.119 214 L CA 0.103 54.981 54.840 0.064 0.000 0.871 214 L CB -0.439 41.684 42.059 0.106 0.000 1.036 214 L HN 0.168 nan 8.230 nan 0.000 0.459 215 D N 1.256 121.679 120.400 0.039 0.000 2.133 215 D HA -0.172 4.469 4.640 0.001 0.000 0.192 215 D C -0.490 175.839 176.300 0.048 0.000 1.001 215 D CA 1.582 55.602 54.000 0.032 0.000 0.844 215 D CB -1.239 39.583 40.800 0.036 0.000 0.944 215 D HN 0.260 nan 8.370 nan 0.000 0.447 216 P HA -0.049 nan 4.420 nan 0.000 0.217 216 P C 1.522 178.853 177.300 0.052 0.000 1.151 216 P CA 0.637 63.818 63.100 0.134 0.000 0.828 216 P CB 0.124 31.971 31.700 0.244 0.000 0.788 217 I N -0.866 119.662 120.570 -0.071 0.000 2.202 217 I HA -0.159 4.012 4.170 0.001 0.000 0.242 217 I C 2.202 178.147 176.117 -0.287 0.000 1.091 217 I CA 1.286 62.459 61.300 -0.211 0.000 1.368 217 I CB -1.498 36.346 38.000 -0.262 0.000 1.058 217 I HN -0.076 nan 8.210 nan 0.000 0.410 218 I N 0.437 120.863 120.570 -0.240 0.000 2.226 218 I HA -0.314 3.857 4.170 0.001 0.000 0.245 218 I C 2.648 178.638 176.117 -0.212 0.000 1.100 218 I CA 1.560 62.678 61.300 -0.304 0.000 1.374 218 I CB -1.654 36.219 38.000 -0.211 0.000 1.057 218 I HN 0.408 nan 8.210 nan 0.000 0.413 219 H N 1.018 119.989 119.070 -0.165 0.000 2.387 219 H HA -0.135 4.423 4.556 0.003 0.000 0.299 219 H C 2.167 177.424 175.328 -0.117 0.000 1.099 219 H CA 1.662 57.644 56.048 -0.110 0.000 1.315 219 H CB 0.138 29.874 29.762 -0.043 0.000 1.380 219 H HN 0.321 nan 8.280 nan 0.000 0.513 220 G N 1.075 109.748 108.800 -0.212 0.000 2.402 220 G HA2 -0.180 3.781 3.960 0.001 0.000 0.216 220 G HA3 -0.180 3.781 3.960 0.001 0.000 0.216 220 G C 1.993 176.713 174.900 -0.301 0.000 1.162 220 G CA 0.549 45.505 45.100 -0.241 0.000 0.777 220 G HN 0.339 nan 8.290 nan 0.000 0.539 221 L N 0.054 121.040 121.223 -0.395 0.000 2.079 221 L HA -0.111 4.229 4.340 0.001 0.000 0.210 221 L C 2.874 179.521 176.870 -0.371 0.000 1.081 221 L CA 1.375 55.925 54.840 -0.482 0.000 0.752 221 L CB -0.283 41.309 42.059 -0.777 0.000 0.896 221 L HN 0.218 nan 8.230 nan 0.000 0.433 222 K N -0.243 119.957 120.400 -0.334 0.000 2.283 222 K HA -0.061 4.260 4.320 0.001 0.000 0.202 222 K C 1.943 178.420 176.600 -0.204 0.000 1.048 222 K CA 0.969 57.108 56.287 -0.247 0.000 0.948 222 K CB -0.248 32.134 32.500 -0.196 0.000 0.742 222 K HN 0.381 nan 8.250 nan 0.000 0.458 223 G N 0.901 109.552 108.800 -0.247 0.000 2.777 223 G HA2 -0.045 3.916 3.960 0.001 0.000 0.211 223 G HA3 -0.045 3.916 3.960 0.001 0.000 0.211 223 G C 0.892 175.737 174.900 -0.092 0.000 1.149 223 G CA 0.362 45.358 45.100 -0.174 0.000 0.785 223 G HN 0.229 nan 8.290 nan 0.000 0.536 224 V N -1.790 118.062 119.914 -0.104 0.000 2.804 224 V HA 0.385 4.505 4.120 0.001 0.000 0.360 224 V C 1.384 177.461 176.094 -0.027 0.000 1.282 224 V CA -0.414 61.864 62.300 -0.037 0.000 1.274 224 V CB 0.236 32.040 31.823 -0.032 0.000 1.415 224 V HN -0.078 nan 8.190 nan 0.000 0.610 225 V N 0.589 120.479 119.914 -0.039 0.000 2.407 225 V HA -0.057 4.064 4.120 0.001 0.000 0.248 225 V C 1.378 177.438 176.094 -0.057 0.000 1.055 225 V CA 1.619 63.859 62.300 -0.101 0.000 1.049 225 V CB -0.787 30.965 31.823 -0.119 0.000 0.662 225 V HN 0.746 nan 8.190 nan 0.000 0.455 226 H N -0.921 118.250 119.070 0.168 0.000 2.481 226 H HA 0.264 4.821 4.556 0.001 0.000 0.339 226 H C 0.059 175.507 175.328 0.199 0.000 1.131 226 H CA -0.646 55.520 56.048 0.197 0.000 1.301 226 H CB 0.415 30.244 29.762 0.112 0.000 1.476 226 H HN 0.407 nan 8.280 nan 0.000 0.529 227 H N 2.364 121.565 119.070 0.218 0.000 3.167 227 H HA -0.106 4.451 4.556 0.001 0.000 0.306 227 H C 0.232 175.626 175.328 0.110 0.000 0.965 227 H CA 0.813 56.945 56.048 0.140 0.000 1.408 227 H CB 0.234 30.065 29.762 0.116 0.000 1.406 227 H HN 0.819 nan 8.280 nan 0.000 0.576 228 E N 0.432 120.736 120.200 0.173 0.000 4.155 228 E HA -0.240 4.111 4.350 0.001 0.000 0.367 228 E C 0.062 176.696 176.600 0.055 0.000 0.631 228 E CA 0.621 57.024 56.400 0.006 0.000 1.351 228 E CB -0.771 28.794 29.700 -0.225 0.000 1.759 228 E HN 0.499 nan 8.360 nan 0.000 0.401 229 K N 2.259 122.714 120.400 0.092 0.000 2.485 229 K HA 0.071 4.391 4.320 0.001 0.000 0.277 229 K C -0.166 176.478 176.600 0.074 0.000 0.990 229 K CA 0.917 57.246 56.287 0.069 0.000 0.994 229 K CB 0.476 33.030 32.500 0.089 0.000 0.906 229 K HN 0.113 nan 8.250 nan 0.000 0.488 230 E N 1.073 121.296 120.200 0.038 0.000 2.336 230 E HA 0.505 4.856 4.350 0.001 0.000 0.267 230 E C -1.061 175.518 176.600 -0.036 0.000 0.906 230 E CA -1.108 55.332 56.400 0.067 0.000 0.781 230 E CB 2.231 31.975 29.700 0.073 0.000 1.261 230 E HN 0.526 nan 8.360 nan 0.000 0.436 231 T N 0.768 115.306 114.554 -0.027 0.000 2.942 231 T HA 0.427 4.778 4.350 0.001 0.000 0.327 231 T C -1.605 173.066 174.700 -0.048 0.000 1.360 231 T CA -0.674 61.371 62.100 -0.092 0.000 1.055 231 T CB 0.382 69.229 68.868 -0.035 0.000 1.261 231 T HN 0.268 nan 8.240 nan 0.000 0.485 232 F N 2.577 122.625 119.950 0.164 0.000 2.406 232 F HA 0.604 5.132 4.527 0.002 0.000 0.327 232 F C 0.563 176.464 175.800 0.168 0.000 1.153 232 F CA -0.782 57.337 58.000 0.198 0.000 1.218 232 F CB 0.553 39.638 39.000 0.141 0.000 1.215 232 F HN 0.304 nan 8.300 nan 0.000 0.570 233 L N 1.630 123.097 121.223 0.406 0.000 2.334 233 L HA 0.365 4.705 4.340 0.001 0.000 0.276 233 L C -0.276 176.762 176.870 0.280 0.000 1.014 233 L CA -1.210 53.821 54.840 0.318 0.000 0.815 233 L CB 1.224 43.502 42.059 0.366 0.000 1.268 233 L HN 0.473 nan 8.230 nan 0.000 0.428 234 D N 2.207 122.759 120.400 0.253 0.000 2.390 234 D HA 0.083 4.723 4.640 0.001 0.000 0.236 234 D C -2.236 174.173 176.300 0.180 0.000 1.189 234 D CA -0.563 53.544 54.000 0.179 0.000 0.887 234 D CB 0.254 41.139 40.800 0.143 0.000 1.198 234 D HN 0.211 nan 8.370 nan 0.000 0.444 235 P HA 0.158 nan 4.420 nan 0.000 0.271 235 P C -0.672 176.677 177.300 0.082 0.000 1.216 235 P CA -0.062 63.031 63.100 -0.013 0.000 0.776 235 P CB 0.281 31.959 31.700 -0.038 0.000 0.881 236 F N 1.095 121.084 119.950 0.065 0.000 2.603 236 F HA 0.669 5.196 4.527 0.001 0.000 0.317 236 F C -0.938 174.900 175.800 0.063 0.000 1.066 236 F CA -1.547 56.488 58.000 0.059 0.000 0.941 236 F CB 0.916 39.951 39.000 0.058 0.000 1.291 236 F HN -0.008 nan 8.300 nan 0.000 0.472 237 I N 4.012 124.757 120.570 0.291 0.000 2.307 237 I HA 0.137 4.308 4.170 0.001 0.000 0.289 237 I C 0.839 177.134 176.117 0.296 0.000 1.021 237 I CA -0.445 60.981 61.300 0.211 0.000 1.224 237 I CB 1.263 39.353 38.000 0.149 0.000 1.376 237 I HN 0.814 nan 8.210 nan 0.000 0.470 238 L N 7.161 128.530 121.223 0.243 0.000 2.042 238 L HA -0.179 4.162 4.340 0.001 0.000 0.210 238 L C 2.518 179.512 176.870 0.208 0.000 1.076 238 L CA 1.847 56.771 54.840 0.140 0.000 0.749 238 L CB -0.687 41.119 42.059 -0.423 0.000 0.893 238 L HN 0.649 nan 8.230 nan 0.000 0.432 239 R N 0.200 120.870 120.500 0.284 0.000 2.139 239 R HA -0.190 4.151 4.340 0.001 0.000 0.243 239 R C 1.506 177.857 176.300 0.086 0.000 1.145 239 R CA 1.964 58.203 56.100 0.231 0.000 0.976 239 R CB -0.860 29.557 30.300 0.194 0.000 0.866 239 R HN 0.440 nan 8.270 nan 0.000 0.449 240 D N -0.397 120.061 120.400 0.098 0.000 2.349 240 D HA -0.005 4.636 4.640 0.001 0.000 0.224 240 D C 1.071 177.387 176.300 0.027 0.000 1.029 240 D CA 0.579 54.610 54.000 0.051 0.000 0.879 240 D CB 0.179 41.026 40.800 0.079 0.000 0.906 240 D HN 0.332 nan 8.370 nan 0.000 0.528 241 L N -0.330 120.919 121.223 0.042 0.000 2.607 241 L HA 0.147 4.488 4.340 0.001 0.000 0.228 241 L C 0.131 176.949 176.870 -0.087 0.000 1.123 241 L CA -0.033 54.823 54.840 0.027 0.000 0.890 241 L CB 0.198 42.302 42.059 0.076 0.000 1.103 241 L HN -0.084 nan 8.230 nan 0.000 0.468 242 L N -0.254 120.888 121.223 -0.135 0.000 2.352 242 L HA 0.469 4.810 4.340 0.001 0.000 0.269 242 L C -2.074 174.592 176.870 -0.340 0.000 1.034 242 L CA -1.739 52.909 54.840 -0.320 0.000 0.806 242 L CB 0.260 42.072 42.059 -0.412 0.000 1.244 242 L HN -0.262 nan 8.230 nan 0.000 0.447 243 P HA 0.059 nan 4.420 nan 0.000 0.268 243 P C -0.158 177.008 177.300 -0.223 0.000 1.208 243 P CA -0.034 62.885 63.100 -0.300 0.000 0.777 243 P CB 0.586 32.119 31.700 -0.279 0.000 0.875 244 A N 1.915 124.651 122.820 -0.140 0.000 1.933 244 A HA -0.107 4.214 4.320 0.001 0.000 0.218 244 A C 1.313 178.851 177.584 -0.077 0.000 1.175 244 A CA 1.413 53.394 52.037 -0.092 0.000 0.628 244 A CB -1.079 17.885 19.000 -0.060 0.000 0.814 244 A HN 0.516 nan 8.150 nan 0.000 0.444 245 S N 0.885 116.545 115.700 -0.067 0.000 4.139 245 S HA 0.294 4.765 4.470 0.001 0.000 0.215 245 S C 0.913 175.513 174.600 -0.000 0.000 1.390 245 S CA -0.279 57.904 58.200 -0.027 0.000 0.885 245 S CB -0.158 63.035 63.200 -0.011 0.000 1.560 245 S HN 0.445 nan 8.310 nan 0.000 0.449 246 L N 1.242 122.455 121.223 -0.016 0.000 2.275 246 L HA -0.064 4.276 4.340 0.001 0.000 0.215 246 L C 2.350 179.380 176.870 0.266 0.000 1.119 246 L CA 0.918 55.785 54.840 0.044 0.000 0.790 246 L CB -0.460 41.581 42.059 -0.031 0.000 0.919 246 L HN 0.663 nan 8.230 nan 0.000 0.443 247 G N -1.500 107.389 108.800 0.148 0.000 2.813 247 G HA2 -0.074 3.886 3.960 0.001 0.000 0.209 247 G HA3 -0.074 3.886 3.960 0.001 0.000 0.209 247 G C 0.482 175.373 174.900 -0.015 0.000 1.150 247 G CA -0.004 45.170 45.100 0.123 0.000 0.785 247 G HN 0.273 nan 8.290 nan 0.000 0.535 248 S N 0.486 116.204 115.700 0.030 0.000 2.532 248 S HA 0.610 5.081 4.470 0.001 0.000 0.318 248 S C -1.051 173.474 174.600 -0.126 0.000 1.083 248 S CA -0.695 57.407 58.200 -0.164 0.000 1.131 248 S CB 0.264 63.406 63.200 -0.097 0.000 0.973 248 S HN 0.465 nan 8.310 nan 0.000 0.468 249 Y N -0.172 119.941 120.300 -0.312 0.000 2.655 249 Y HA 0.781 5.331 4.550 0.001 0.000 0.336 249 Y C -1.670 173.930 175.900 -0.501 0.000 1.154 249 Y CA -1.860 55.962 58.100 -0.463 0.000 1.055 249 Y CB 0.574 38.654 38.460 -0.634 0.000 1.295 249 Y HN 0.322 nan 8.280 nan 0.000 0.465 250 Y N 0.678 121.026 120.300 0.080 0.000 2.487 250 Y HA 0.765 5.316 4.550 0.001 0.000 0.337 250 Y C -0.118 175.873 175.900 0.151 0.000 1.076 250 Y CA -1.322 56.829 58.100 0.085 0.000 1.115 250 Y CB 1.691 40.193 38.460 0.070 0.000 1.235 250 Y HN 0.390 nan 8.280 nan 0.000 0.468 251 R N 2.412 123.114 120.500 0.336 0.000 2.561 251 R HA 0.433 4.774 4.340 0.001 0.000 0.297 251 R C -1.667 174.814 176.300 0.301 0.000 0.969 251 R CA -0.911 55.328 56.100 0.231 0.000 0.879 251 R CB 1.933 32.333 30.300 0.167 0.000 1.178 251 R HN 0.902 nan 8.270 nan 0.000 0.445 252 Y N -2.165 118.204 120.300 0.114 0.000 2.670 252 Y HA 0.509 5.060 4.550 0.001 0.000 0.334 252 Y C -0.973 175.008 175.900 0.135 0.000 1.185 252 Y CA -0.982 57.178 58.100 0.100 0.000 1.053 252 Y CB 1.793 40.300 38.460 0.077 0.000 1.298 252 Y HN 0.357 nan 8.280 nan 0.000 0.459 253 T N 1.288 115.899 114.554 0.096 0.000 2.795 253 T HA 0.736 5.087 4.350 0.001 0.000 0.282 253 T C -0.059 174.719 174.700 0.129 0.000 0.980 253 T CA 0.467 62.564 62.100 -0.005 0.000 1.012 253 T CB 0.349 69.201 68.868 -0.027 0.000 0.936 253 T HN 1.251 nan 8.240 nan 0.000 0.457 254 G N 2.581 111.468 108.800 0.145 0.000 2.827 254 G HA2 0.657 4.617 3.960 0.001 0.000 0.202 254 G HA3 0.657 4.617 3.960 0.001 0.000 0.202 254 G C -0.757 174.348 174.900 0.341 0.000 1.185 254 G CA -0.014 45.300 45.100 0.356 0.000 0.920 254 G HN 1.084 nan 8.290 nan 0.000 0.550 255 S N -1.240 114.747 115.700 0.478 0.000 2.661 255 S HA 0.736 5.207 4.470 0.001 0.000 0.285 255 S C -0.405 174.477 174.600 0.469 0.000 1.138 255 S CA -0.739 57.676 58.200 0.358 0.000 0.855 255 S CB 1.219 64.578 63.200 0.265 0.000 1.136 255 S HN 0.650 nan 8.310 nan 0.000 0.484 256 L N 1.519 122.918 121.223 0.293 0.000 2.483 256 L HA 0.223 4.564 4.340 0.001 0.000 0.276 256 L C 1.636 178.688 176.870 0.303 0.000 1.213 256 L CA 0.126 55.146 54.840 0.300 0.000 0.843 256 L CB 0.477 42.596 42.059 0.100 0.000 1.107 256 L HN 1.081 nan 8.230 nan 0.000 0.487 257 T N -3.329 111.440 114.554 0.358 0.000 3.163 257 T HA 0.124 4.475 4.350 0.001 0.000 0.252 257 T C 0.393 175.214 174.700 0.200 0.000 1.056 257 T CA 0.028 62.309 62.100 0.302 0.000 0.947 257 T CB -0.327 68.719 68.868 0.297 0.000 1.016 257 T HN 0.750 nan 8.240 nan 0.000 0.554 258 T N -1.376 113.111 114.554 -0.112 0.000 2.896 258 T HA 0.645 4.996 4.350 0.001 0.000 0.297 258 T C -3.453 170.726 174.700 -0.869 0.000 1.108 258 T CA -2.344 59.255 62.100 -0.835 0.000 1.004 258 T CB 1.639 69.969 68.868 -0.896 0.000 1.159 258 T HN -0.233 nan 8.240 nan 0.000 0.499 259 P HA 0.190 nan 4.420 nan 0.000 0.266 259 P C -1.870 175.138 177.300 -0.486 0.000 1.195 259 P CA -0.957 61.637 63.100 -0.843 0.000 0.768 259 P CB -0.049 31.030 31.700 -1.036 0.000 0.838 260 P HA 0.104 nan 4.420 nan 0.000 0.253 260 P C -0.471 176.760 177.300 -0.116 0.000 1.260 260 P CA 0.042 63.036 63.100 -0.177 0.000 0.800 260 P CB -0.476 31.164 31.700 -0.099 0.000 1.162 261 c N -1.090 117.439 118.600 -0.118 0.000 4.356 261 c HA -0.136 4.434 4.570 0.001 0.000 0.296 261 c C 0.740 174.857 174.090 0.045 0.000 1.424 261 c CA 0.308 56.639 56.329 0.004 0.000 2.000 261 c CB -3.509 39.036 42.510 0.059 0.000 1.262 261 c HN 0.345 nan 8.230 nan 0.000 0.789 262 S N 0.800 116.510 115.700 0.017 0.000 2.546 262 S HA 0.110 4.580 4.470 0.001 0.000 0.290 262 S C 0.538 175.184 174.600 0.076 0.000 1.290 262 S CA 0.150 58.368 58.200 0.030 0.000 1.069 262 S CB 0.493 63.690 63.200 -0.006 0.000 0.846 262 S HN 0.597 nan 8.310 nan 0.000 0.495 263 E N 2.133 122.386 120.200 0.088 0.000 2.110 263 E HA 0.143 4.494 4.350 0.001 0.000 0.300 263 E C 0.535 177.191 176.600 0.094 0.000 1.278 263 E CA 0.036 56.512 56.400 0.127 0.000 1.365 263 E CB -0.421 29.376 29.700 0.162 0.000 1.283 263 E HN 0.686 nan 8.360 nan 0.000 0.490 264 I N -2.621 117.990 120.570 0.068 0.000 4.026 264 I HA 0.233 4.404 4.170 0.001 0.000 0.324 264 I C -0.404 175.709 176.117 -0.007 0.000 1.474 264 I CA -0.440 60.878 61.300 0.031 0.000 1.107 264 I CB 0.823 38.834 38.000 0.017 0.000 1.345 264 I HN -0.149 nan 8.210 nan 0.000 0.531 265 V N 2.280 122.180 119.914 -0.024 0.000 2.398 265 V HA 0.416 4.537 4.120 0.001 0.000 0.286 265 V C -0.032 175.900 176.094 -0.271 0.000 1.026 265 V CA -0.309 61.879 62.300 -0.187 0.000 0.868 265 V CB 1.616 33.257 31.823 -0.304 0.000 0.982 265 V HN 0.169 nan 8.190 nan 0.000 0.443 266 E N 3.624 123.605 120.200 -0.365 0.000 2.081 266 E HA 0.228 4.579 4.350 0.001 0.000 0.281 266 E C -1.033 175.279 176.600 -0.479 0.000 0.986 266 E CA -0.148 56.032 56.400 -0.367 0.000 0.796 266 E CB 1.082 30.550 29.700 -0.386 0.000 1.085 266 E HN 0.587 nan 8.360 nan 0.000 0.398 267 W N 3.348 124.377 121.300 -0.452 0.000 2.365 267 W HA 0.383 5.044 4.660 0.001 0.000 0.316 267 W C 0.315 176.613 176.519 -0.370 0.000 1.164 267 W CA -0.411 56.656 57.345 -0.462 0.000 1.204 267 W CB 0.772 29.783 29.460 -0.749 0.000 1.213 267 W HN 0.328 nan 8.180 nan 0.000 0.539 268 I N 4.351 124.861 120.570 -0.100 0.000 2.382 268 I HA 0.241 4.412 4.170 0.001 0.000 0.285 268 I C -0.701 175.283 176.117 -0.223 0.000 1.007 268 I CA -0.894 60.248 61.300 -0.264 0.000 1.142 268 I CB 0.865 38.538 38.000 -0.544 0.000 1.289 268 I HN -0.066 nan 8.210 nan 0.000 0.453 269 V N 6.880 126.710 119.914 -0.139 0.000 2.334 269 V HA 0.343 4.464 4.120 0.001 0.000 0.281 269 V C -0.120 175.886 176.094 -0.146 0.000 1.016 269 V CA -0.582 61.623 62.300 -0.158 0.000 0.832 269 V CB 0.832 32.616 31.823 -0.064 0.000 0.999 269 V HN 0.354 nan 8.190 nan 0.000 0.439 270 F N 3.708 123.601 119.950 -0.095 0.000 2.484 270 F HA 0.314 4.843 4.527 0.002 0.000 0.360 270 F C 1.537 177.334 175.800 -0.004 0.000 1.101 270 F CA 0.023 57.988 58.000 -0.057 0.000 1.251 270 F CB 0.637 39.569 39.000 -0.114 0.000 1.132 270 F HN 0.445 nan 8.300 nan 0.000 0.570 271 R N 1.399 121.993 120.500 0.157 0.000 2.090 271 R HA 0.042 4.382 4.340 0.001 0.000 0.228 271 R C 0.366 176.780 176.300 0.191 0.000 1.110 271 R CA 0.801 57.007 56.100 0.177 0.000 0.973 271 R CB 0.256 30.528 30.300 -0.047 0.000 0.869 271 R HN 0.423 nan 8.270 nan 0.000 0.440 272 R N 1.127 121.695 120.500 0.113 0.000 2.540 272 R HA 0.384 4.725 4.340 0.001 0.000 0.287 272 R C -2.433 173.851 176.300 -0.028 0.000 0.980 272 R CA -2.677 53.450 56.100 0.044 0.000 0.966 272 R CB 0.975 31.286 30.300 0.017 0.000 1.106 272 R HN 0.147 nan 8.270 nan 0.000 0.480 273 P HA 0.261 nan 4.420 nan 0.000 0.281 273 P C -0.490 176.689 177.300 -0.202 0.000 1.264 273 P CA -0.667 62.343 63.100 -0.150 0.000 0.824 273 P CB 0.779 32.423 31.700 -0.093 0.000 1.092 274 V N 2.925 122.600 119.914 -0.399 0.000 2.509 274 V HA 0.298 4.419 4.120 0.001 0.000 0.284 274 V C -2.069 173.845 176.094 -0.299 0.000 1.047 274 V CA -1.836 60.181 62.300 -0.472 0.000 0.952 274 V CB 0.827 32.092 31.823 -0.931 0.000 0.988 274 V HN 0.558 nan 8.190 nan 0.000 0.469 275 P HA 0.422 nan 4.420 nan 0.000 0.271 275 P C -0.662 176.686 177.300 0.081 0.000 1.218 275 P CA -0.030 63.064 63.100 -0.011 0.000 0.780 275 P CB 0.808 32.504 31.700 -0.006 0.000 0.901 276 I N 0.456 121.090 120.570 0.106 0.000 2.710 276 I HA 0.242 4.413 4.170 0.001 0.000 0.290 276 I C -0.389 175.747 176.117 0.032 0.000 1.318 276 I CA -0.604 60.773 61.300 0.129 0.000 1.045 276 I CB 1.740 39.886 38.000 0.243 0.000 1.307 276 I HN 0.373 nan 8.210 nan 0.000 0.424 277 S N 5.072 120.799 115.700 0.044 0.000 2.593 277 S HA 0.200 4.671 4.470 0.001 0.000 0.269 277 S C 0.859 175.489 174.600 0.051 0.000 1.334 277 S CA -0.082 58.144 58.200 0.044 0.000 1.015 277 S CB 0.698 63.971 63.200 0.121 0.000 0.912 277 S HN 0.628 nan 8.310 nan 0.000 0.541 278 Y N 0.579 120.947 120.300 0.112 0.000 2.207 278 Y HA -0.147 4.403 4.550 0.001 0.000 0.287 278 Y C 2.714 178.685 175.900 0.119 0.000 1.156 278 Y CA 2.339 60.511 58.100 0.120 0.000 1.182 278 Y CB -0.996 37.537 38.460 0.122 0.000 0.979 278 Y HN 0.984 nan 8.280 nan 0.000 0.521 279 H N -0.129 119.056 119.070 0.192 0.000 2.423 279 H HA -0.118 4.438 4.556 0.001 0.000 0.297 279 H C 1.840 177.191 175.328 0.039 0.000 1.075 279 H CA 2.006 58.115 56.048 0.102 0.000 1.342 279 H CB -0.011 29.797 29.762 0.076 0.000 1.395 279 H HN 0.400 nan 8.280 nan 0.000 0.530 280 Q N -0.269 119.482 119.800 -0.083 0.000 2.123 280 Q HA -0.036 4.304 4.340 0.001 0.000 0.199 280 Q C 2.458 178.357 176.000 -0.167 0.000 0.966 280 Q CA 1.090 56.787 55.803 -0.176 0.000 0.845 280 Q CB 0.105 28.815 28.738 -0.048 0.000 0.907 280 Q HN 0.457 nan 8.270 nan 0.000 0.439 281 L N 1.050 122.224 121.223 -0.081 0.000 2.127 281 L HA -0.204 4.137 4.340 0.001 0.000 0.211 281 L C 2.180 178.813 176.870 -0.394 0.000 1.089 281 L CA 0.768 55.508 54.840 -0.168 0.000 0.757 281 L CB -0.333 41.651 42.059 -0.124 0.000 0.899 281 L HN 0.225 nan 8.230 nan 0.000 0.434 282 E N 0.187 120.272 120.200 -0.192 0.000 2.171 282 E HA -0.242 4.109 4.350 0.001 0.000 0.197 282 E C 2.249 178.683 176.600 -0.276 0.000 0.997 282 E CA 1.312 57.642 56.400 -0.117 0.000 0.810 282 E CB -0.240 29.451 29.700 -0.016 0.000 0.738 282 E HN 0.509 nan 8.360 nan 0.000 0.467 283 A N 0.271 122.855 122.820 -0.394 0.000 1.978 283 A HA -0.159 4.162 4.320 0.001 0.000 0.220 283 A C 1.995 179.150 177.584 -0.714 0.000 1.170 283 A CA 1.111 52.836 52.037 -0.519 0.000 0.636 283 A CB -0.726 17.915 19.000 -0.599 0.000 0.810 283 A HN 0.174 nan 8.150 nan 0.000 0.448 284 F N -1.877 117.581 119.950 -0.819 0.000 2.206 284 F HA -0.071 4.457 4.527 0.002 0.000 0.298 284 F C 1.980 177.234 175.800 -0.911 0.000 1.090 284 F CA 1.147 58.434 58.000 -1.189 0.000 1.323 284 F CB -0.452 37.677 39.000 -1.452 0.000 1.028 284 F HN 0.271 nan 8.300 nan 0.000 0.492 285 Y N -0.895 119.244 120.300 -0.269 0.000 2.516 285 Y HA -0.027 4.524 4.550 0.002 0.000 0.291 285 Y C 2.261 178.029 175.900 -0.219 0.000 1.131 285 Y CA 0.191 58.180 58.100 -0.184 0.000 1.281 285 Y CB -1.336 37.034 38.460 -0.151 0.000 1.013 285 Y HN -0.091 nan 8.280 nan 0.000 0.554 286 S N -0.154 115.459 115.700 -0.145 0.000 2.593 286 S HA 0.116 4.587 4.470 0.001 0.000 0.217 286 S C 0.587 174.921 174.600 -0.442 0.000 0.966 286 S CA 0.063 58.136 58.200 -0.211 0.000 0.914 286 S CB -0.175 62.909 63.200 -0.193 0.000 0.776 286 S HN 0.062 nan 8.310 nan 0.000 0.523 287 I N 2.651 123.035 120.570 -0.310 0.000 2.441 287 I HA 0.276 4.447 4.170 0.001 0.000 0.287 287 I C -0.219 175.742 176.117 -0.260 0.000 1.049 287 I CA -0.382 60.766 61.300 -0.253 0.000 1.381 287 I CB -0.292 37.673 38.000 -0.058 0.000 1.409 287 I HN 0.034 nan 8.210 nan 0.000 0.523 288 F N 3.823 123.751 119.950 -0.038 0.000 2.432 288 F HA 0.531 5.059 4.527 0.001 0.000 0.329 288 F C 0.888 176.691 175.800 0.004 0.000 1.076 288 F CA -0.415 57.536 58.000 -0.082 0.000 1.018 288 F CB 1.672 40.525 39.000 -0.245 0.000 1.201 288 F HN 0.391 nan 8.300 nan 0.000 0.489 289 T N -0.522 114.154 114.554 0.203 0.000 2.773 289 T HA 0.641 4.992 4.350 0.001 0.000 0.278 289 T C -0.889 173.849 174.700 0.063 0.000 1.011 289 T CA -0.336 61.781 62.100 0.028 0.000 1.014 289 T CB 1.536 70.357 68.868 -0.078 0.000 1.293 289 T HN 0.557 nan 8.240 nan 0.000 0.554 290 T N 2.150 116.699 114.554 -0.007 0.000 2.887 290 T HA 0.619 4.970 4.350 0.001 0.000 0.288 290 T C -1.375 173.354 174.700 0.049 0.000 1.021 290 T CA -0.709 61.446 62.100 0.091 0.000 1.000 290 T CB 1.448 70.458 68.868 0.238 0.000 1.034 290 T HN 0.478 nan 8.240 nan 0.000 0.467 291 E N 1.847 122.075 120.200 0.048 0.000 2.199 291 E HA 0.272 4.623 4.350 0.001 0.000 0.269 291 E C -0.696 175.919 176.600 0.024 0.000 0.899 291 E CA -0.927 55.498 56.400 0.042 0.000 0.772 291 E CB 2.099 31.826 29.700 0.044 0.000 1.155 291 E HN 0.393 nan 8.360 nan 0.000 0.408 292 Q N 2.605 122.412 119.800 0.011 0.000 2.286 292 Q HA 0.125 4.466 4.340 0.001 0.000 0.265 292 Q C -0.914 175.060 176.000 -0.044 0.000 1.080 292 Q CA 0.504 56.293 55.803 -0.024 0.000 0.906 292 Q CB 0.334 29.037 28.738 -0.059 0.000 1.227 292 Q HN 0.354 nan 8.270 nan 0.000 0.409 296 V N 0.711 120.621 119.914 -0.007 0.000 3.232 296 V HA 0.419 4.540 4.120 0.001 0.000 0.303 296 V C -1.349 174.732 176.094 -0.022 0.000 1.311 296 V CA -0.964 61.333 62.300 -0.005 0.000 1.061 296 V CB 2.867 34.687 31.823 -0.005 0.000 1.085 296 V HN 0.184 nan 8.190 nan 0.000 0.447 297 K N 1.139 121.531 120.400 -0.012 0.000 2.118 297 K HA 0.751 5.071 4.320 0.001 0.000 0.254 297 K C -0.825 175.768 176.600 -0.011 0.000 0.961 297 K CA -0.196 56.089 56.287 -0.005 0.000 0.876 297 K CB 1.756 34.262 32.500 0.009 0.000 1.077 297 K HN 0.607 nan 8.250 nan 0.000 0.440 298 S N 0.776 116.474 115.700 -0.002 0.000 2.566 298 S HA 0.558 5.028 4.470 0.001 0.000 0.298 298 S C -1.136 173.463 174.600 -0.002 0.000 1.083 298 S CA -0.758 57.436 58.200 -0.009 0.000 0.978 298 S CB 1.157 64.355 63.200 -0.003 0.000 1.073 298 S HN 0.254 nan 8.310 nan 0.000 0.491 299 V N 4.255 124.149 119.914 -0.033 0.000 2.513 299 V HA 0.645 4.766 4.120 0.001 0.000 0.299 299 V C -0.332 175.738 176.094 -0.041 0.000 1.035 299 V CA -0.518 61.748 62.300 -0.058 0.000 0.889 299 V CB 1.333 33.041 31.823 -0.192 0.000 0.988 299 V HN 0.981 nan 8.190 nan 0.000 0.440 300 E N 2.841 123.065 120.200 0.040 0.000 2.433 300 E HA 0.517 4.868 4.350 0.001 0.000 0.278 300 E C -1.745 174.983 176.600 0.214 0.000 0.976 300 E CA -1.051 55.410 56.400 0.101 0.000 0.793 300 E CB 1.335 31.108 29.700 0.122 0.000 1.311 300 E HN 0.384 nan 8.360 nan 0.000 0.460 301 Y N 0.647 121.123 120.300 0.293 0.000 2.610 301 Y HA 0.101 4.652 4.550 0.001 0.000 0.332 301 Y C 0.340 176.315 175.900 0.125 0.000 1.201 301 Y CA -0.296 57.898 58.100 0.157 0.000 1.465 301 Y CB 0.464 38.944 38.460 0.034 0.000 1.283 301 Y HN 0.369 nan 8.280 nan 0.000 0.563 302 L N 5.952 127.354 121.223 0.299 0.000 2.283 302 L HA 0.401 4.742 4.340 0.001 0.000 0.287 302 L C -0.567 176.495 176.870 0.321 0.000 1.073 302 L CA -0.219 54.772 54.840 0.253 0.000 0.822 302 L CB -0.536 41.695 42.059 0.286 0.000 1.186 302 L HN 0.641 nan 8.230 nan 0.000 0.436 303 R N 3.605 124.169 120.500 0.106 0.000 2.739 303 R HA 0.397 4.738 4.340 0.001 0.000 0.271 303 R C -0.384 175.835 176.300 -0.135 0.000 1.010 303 R CA -1.080 55.058 56.100 0.063 0.000 0.897 303 R CB 1.420 31.765 30.300 0.075 0.000 1.236 303 R HN 0.593 nan 8.270 nan 0.000 0.466 304 N N 2.241 120.878 118.700 -0.106 0.000 2.705 304 N HA -0.176 4.565 4.740 0.001 0.000 0.255 304 N C -0.858 174.181 175.510 -0.786 0.000 1.008 304 N CA 0.985 53.886 53.050 -0.249 0.000 0.742 304 N CB -1.055 37.314 38.487 -0.197 0.000 0.906 304 N HN 0.634 nan 8.380 nan 0.000 0.541 305 N N 0.356 118.620 118.700 -0.727 0.000 3.322 305 N HA 0.218 4.959 4.740 0.001 0.000 0.290 305 N C -0.457 174.440 175.510 -1.023 0.000 1.297 305 N CA -0.386 51.979 53.050 -1.142 0.000 1.167 305 N CB -0.741 37.242 38.487 -0.840 0.000 1.434 305 N HN 0.368 nan 8.380 nan 0.000 0.526 306 F N -1.914 117.579 119.950 -0.762 0.000 2.599 306 F HA 0.584 5.112 4.527 0.001 0.000 0.311 306 F C 0.041 175.822 175.800 -0.031 0.000 1.076 306 F CA -1.531 56.298 58.000 -0.285 0.000 0.937 306 F CB 1.500 40.410 39.000 -0.150 0.000 1.282 306 F HN -0.089 nan 8.300 nan 0.000 0.460 307 R N 2.283 122.990 120.500 0.344 0.000 2.357 307 R HA 0.498 4.838 4.340 0.001 0.000 0.296 307 R C -2.663 173.737 176.300 0.168 0.000 1.052 307 R CA -1.606 54.634 56.100 0.233 0.000 0.988 307 R CB 0.964 31.395 30.300 0.219 0.000 1.025 307 R HN 0.413 nan 8.270 nan 0.000 0.469 308 P HA -0.061 nan 4.420 nan 0.000 0.268 308 P C -0.898 176.375 177.300 -0.045 0.000 1.208 308 P CA 0.157 63.277 63.100 0.034 0.000 0.777 308 P CB 0.515 32.193 31.700 -0.038 0.000 0.875 309 Q N 1.192 120.952 119.800 -0.068 0.000 2.421 309 Q HA 0.122 4.463 4.340 0.001 0.000 0.255 309 Q C 0.120 176.063 176.000 -0.095 0.000 1.013 309 Q CA 0.019 55.755 55.803 -0.111 0.000 0.895 309 Q CB 0.358 29.021 28.738 -0.125 0.000 1.271 309 Q HN 0.382 nan 8.270 nan 0.000 0.460 310 Q N 0.095 119.836 119.800 -0.098 0.000 2.351 310 Q HA 0.557 4.898 4.340 0.001 0.000 0.273 310 Q C -0.972 174.989 176.000 -0.065 0.000 1.077 310 Q CA -0.731 55.032 55.803 -0.066 0.000 0.843 310 Q CB 1.857 30.576 28.738 -0.031 0.000 1.367 310 Q HN 0.725 nan 8.270 nan 0.000 0.449 311 A N 1.810 124.603 122.820 -0.044 0.000 2.477 311 A HA 0.140 4.461 4.320 0.001 0.000 0.246 311 A C 1.052 178.621 177.584 -0.024 0.000 1.078 311 A CA -0.180 51.833 52.037 -0.040 0.000 0.770 311 A CB 0.057 19.039 19.000 -0.029 0.000 1.011 311 A HN 0.883 nan 8.150 nan 0.000 0.494 312 L N 1.800 122.999 121.223 -0.040 0.000 2.093 312 L HA -0.179 4.162 4.340 0.001 0.000 0.208 312 L C 1.239 178.133 176.870 0.039 0.000 1.085 312 L CA 1.653 56.476 54.840 -0.028 0.000 0.755 312 L CB -0.643 41.380 42.059 -0.061 0.000 0.904 312 L HN 1.102 nan 8.230 nan 0.000 0.435 313 N N -0.422 118.294 118.700 0.026 0.000 1.175 313 N HA -0.338 4.403 4.740 0.001 0.000 0.114 313 N C 0.379 175.929 175.510 0.065 0.000 0.804 313 N CA 1.521 54.596 53.050 0.043 0.000 0.858 313 N CB -0.854 37.661 38.487 0.046 0.000 1.032 313 N HN 0.405 nan 8.380 nan 0.000 0.617 314 D N 1.207 121.672 120.400 0.108 0.000 2.352 314 D HA -0.000 4.640 4.640 0.001 0.000 0.232 314 D C 0.051 176.404 176.300 0.089 0.000 1.055 314 D CA 0.890 54.949 54.000 0.098 0.000 0.891 314 D CB -0.164 40.707 40.800 0.119 0.000 0.897 314 D HN 0.300 nan 8.370 nan 0.000 0.529 315 R N 0.014 120.570 120.500 0.094 0.000 2.500 315 R HA 0.506 4.846 4.340 0.001 0.000 0.275 315 R C -0.179 176.141 176.300 0.034 0.000 1.051 315 R CA -0.785 55.352 56.100 0.062 0.000 1.088 315 R CB 1.823 32.174 30.300 0.085 0.000 1.063 315 R HN 0.012 nan 8.270 nan 0.000 0.511 316 V N -0.804 119.133 119.914 0.038 0.000 2.628 316 V HA 0.508 4.629 4.120 0.001 0.000 0.306 316 V C -0.059 176.066 176.094 0.052 0.000 1.045 316 V CA -1.063 61.253 62.300 0.027 0.000 0.905 316 V CB 1.836 33.673 31.823 0.024 0.000 0.997 316 V HN 0.366 nan 8.190 nan 0.000 0.436 317 V N 3.141 123.069 119.914 0.024 0.000 2.509 317 V HA 0.457 4.578 4.120 0.001 0.000 0.284 317 V C 0.609 176.767 176.094 0.107 0.000 1.047 317 V CA 0.134 62.471 62.300 0.062 0.000 0.952 317 V CB 1.497 33.283 31.823 -0.062 0.000 0.988 317 V HN 1.048 nan 8.190 nan 0.000 0.469 318 S N 3.862 119.662 115.700 0.166 0.000 2.525 318 S HA 0.489 4.959 4.470 0.001 0.000 0.290 318 S C -0.297 174.417 174.600 0.190 0.000 1.152 318 S CA -0.658 57.632 58.200 0.151 0.000 1.072 318 S CB 1.146 64.433 63.200 0.145 0.000 1.027 318 S HN 0.696 nan 8.310 nan 0.000 0.500 319 K N 1.929 122.395 120.400 0.110 0.000 2.244 319 K HA 0.401 4.722 4.320 0.001 0.000 0.260 319 K C 0.382 176.880 176.600 -0.169 0.000 0.951 319 K CA -0.531 55.763 56.287 0.011 0.000 0.826 319 K CB 0.998 33.540 32.500 0.071 0.000 1.108 319 K HN 0.788 nan 8.250 nan 0.000 0.433 320 S N 0.000 115.424 115.700 -0.460 0.000 2.498 320 S HA 0.000 4.471 4.470 0.001 0.000 0.327 320 S CA 0.000 57.862 58.200 -0.563 0.000 1.107 320 S CB 0.000 62.401 63.200 -1.331 0.000 0.593 320 S HN 0.000 nan 8.310 nan 0.000 0.517