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 1sxi_1_I DATA FIRST_RESID 60 DATA SEQUENCE TTTVGVIIPD ISNIFYAELA RGIEDIATXY KYNIILSNSD QNQDKELHLL DATA SEQUENCE NNXLGKQVDG IIFXSGNVTE EHVEELKKSP VPVVLAASIE STNQIPSVTI DATA SEQUENCE DYEQAAFDAV QSLIDSGHKN IAFVSGTLEE PINHAKKVKG YKRALTESGL DATA SEQUENCE PVRDSYIVEG DYTYDSGIEA VEKLLEEDEK PTAIFVGTDE XALGVIHGAQ DATA SEQUENCE DRGLNVPNDL EIIGFDNTRL STXVRPQLTS VVQPXYDIGA VAXRLLTKYX DATA SEQUENCE NKETVDSSIV QLPHRIEFRQ STK 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 60 T HA 0.000 nan 4.350 nan 0.000 0.228 60 T C 0.000 174.728 174.700 0.047 0.000 1.109 60 T CA 0.000 62.130 62.100 0.051 0.000 1.349 60 T CB 0.000 68.897 68.868 0.049 0.000 0.612 61 T N 2.823 117.426 114.554 0.082 0.000 2.797 61 T HA 0.633 4.983 4.350 0.000 0.000 0.279 61 T C -0.645 174.058 174.700 0.004 0.000 0.991 61 T CA 0.085 62.201 62.100 0.027 0.000 0.979 61 T CB 1.501 70.385 68.868 0.027 0.000 0.943 61 T HN 0.320 nan 8.240 nan 0.000 0.444 62 T N 2.054 116.559 114.554 -0.081 0.000 2.881 62 T HA 0.616 4.966 4.350 0.000 0.000 0.290 62 T C -0.694 173.920 174.700 -0.144 0.000 1.000 62 T CA -0.720 61.338 62.100 -0.071 0.000 0.978 62 T CB 1.393 70.243 68.868 -0.030 0.000 0.997 62 T HN 0.615 nan 8.240 nan 0.000 0.443 63 V N 2.790 122.620 119.914 -0.141 0.000 2.617 63 V HA 0.866 4.986 4.120 0.000 0.000 0.298 63 V C 0.534 176.579 176.094 -0.082 0.000 1.048 63 V CA -0.065 62.144 62.300 -0.152 0.000 0.964 63 V CB 1.504 33.229 31.823 -0.163 0.000 1.004 63 V HN 1.263 nan 8.190 nan 0.000 0.466 64 G N 4.847 113.601 108.800 -0.076 0.000 2.866 64 G HA2 0.485 4.445 3.960 0.000 0.000 0.318 64 G HA3 0.485 4.445 3.960 0.000 0.000 0.318 64 G C -0.701 174.181 174.900 -0.029 0.000 1.336 64 G CA -0.155 44.916 45.100 -0.049 0.000 1.067 64 G HN 0.980 nan 8.290 nan 0.000 0.515 65 V N 3.691 123.593 119.914 -0.020 0.000 2.811 65 V HA 0.600 4.720 4.120 0.000 0.000 0.302 65 V C -0.191 175.908 176.094 0.008 0.000 1.063 65 V CA -0.232 62.066 62.300 -0.004 0.000 1.088 65 V CB 0.843 32.657 31.823 -0.014 0.000 0.982 65 V HN 0.473 nan 8.190 nan 0.000 0.485 66 I N 7.511 128.102 120.570 0.035 0.000 2.503 66 I HA 0.417 4.587 4.170 0.000 0.000 0.282 66 I C -0.270 175.799 176.117 -0.081 0.000 1.059 66 I CA -0.403 60.921 61.300 0.040 0.000 1.081 66 I CB 1.471 39.601 38.000 0.217 0.000 1.210 66 I HN 0.656 nan 8.210 nan 0.000 0.450 67 I N 4.791 125.272 120.570 -0.150 0.000 2.562 67 I HA 0.559 4.729 4.170 0.000 0.000 0.301 67 I C -1.888 174.012 176.117 -0.361 0.000 1.003 67 I CA -2.088 59.013 61.300 -0.330 0.000 1.127 67 I CB 1.932 39.745 38.000 -0.312 0.000 1.304 67 I HN 0.197 nan 8.210 nan 0.000 0.446 68 P HA -0.137 nan 4.420 nan 0.000 0.213 68 P C -0.115 177.031 177.300 -0.257 0.000 1.170 68 P CA 1.387 64.257 63.100 -0.384 0.000 0.898 68 P CB 0.029 31.449 31.700 -0.466 0.000 0.787 69 D N -1.621 118.603 120.400 -0.294 0.000 2.686 69 D HA 0.167 4.807 4.640 0.000 0.000 0.249 69 D C 0.527 176.790 176.300 -0.061 0.000 1.260 69 D CA -0.591 53.341 54.000 -0.114 0.000 0.910 69 D CB 0.720 41.499 40.800 -0.035 0.000 1.323 69 D HN -0.133 nan 8.370 nan 0.000 0.561 70 I N 2.455 123.000 120.570 -0.041 0.000 3.083 70 I HA -0.105 4.065 4.170 0.000 0.000 0.273 70 I C 0.661 176.793 176.117 0.025 0.000 1.297 70 I CA 0.795 62.089 61.300 -0.010 0.000 1.452 70 I CB 0.241 38.232 38.000 -0.015 0.000 1.078 70 I HN 0.222 nan 8.210 nan 0.000 0.484 71 S N 0.387 116.108 115.700 0.035 0.000 2.558 71 S HA 0.003 4.474 4.470 0.000 0.000 0.217 71 S C 0.777 175.424 174.600 0.080 0.000 0.975 71 S CA -0.203 58.026 58.200 0.048 0.000 0.912 71 S CB -0.637 62.587 63.200 0.039 0.000 0.776 71 S HN 0.554 nan 8.310 nan 0.000 0.526 72 N N 1.950 120.727 118.700 0.129 0.000 2.402 72 N HA 0.055 4.795 4.740 0.000 0.000 0.252 72 N C 1.130 176.731 175.510 0.153 0.000 1.118 72 N CA -0.403 52.753 53.050 0.176 0.000 0.945 72 N CB 0.313 39.000 38.487 0.333 0.000 1.147 72 N HN 0.031 nan 8.380 nan 0.000 0.495 73 I N 2.800 123.438 120.570 0.114 0.000 2.462 73 I HA -0.260 3.910 4.170 0.000 0.000 0.259 73 I C 1.459 177.636 176.117 0.099 0.000 1.156 73 I CA 1.390 62.744 61.300 0.090 0.000 1.417 73 I CB -0.922 37.127 38.000 0.081 0.000 1.088 73 I HN 0.532 nan 8.210 nan 0.000 0.442 74 F N 0.381 120.324 119.950 -0.013 0.000 2.104 74 F HA -0.046 4.481 4.527 0.000 0.000 0.288 74 F C 2.451 178.235 175.800 -0.026 0.000 1.107 74 F CA 0.943 58.906 58.000 -0.062 0.000 1.208 74 F CB -0.634 38.265 39.000 -0.168 0.000 1.033 74 F HN -0.102 nan 8.300 nan 0.000 0.478 75 Y N 1.172 121.443 120.300 -0.049 0.000 2.096 75 Y HA -0.298 4.253 4.550 0.000 0.000 0.278 75 Y C 2.682 178.452 175.900 -0.216 0.000 1.192 75 Y CA 1.762 59.757 58.100 -0.175 0.000 1.143 75 Y CB -1.440 37.021 38.460 0.002 0.000 0.963 75 Y HN 0.251 nan 8.280 nan 0.000 0.505 76 A N -0.614 122.235 122.820 0.049 0.000 2.015 76 A HA -0.187 4.133 4.320 0.000 0.000 0.219 76 A C 2.161 179.708 177.584 -0.062 0.000 1.163 76 A CA 1.541 53.575 52.037 -0.005 0.000 0.646 76 A CB -0.669 18.340 19.000 0.015 0.000 0.806 76 A HN 0.553 nan 8.150 nan 0.000 0.448 77 E N -0.085 120.042 120.200 -0.121 0.000 2.072 77 E HA -0.146 4.204 4.350 0.000 0.000 0.191 77 E C 1.867 178.365 176.600 -0.171 0.000 0.985 77 E CA 1.217 57.537 56.400 -0.133 0.000 0.801 77 E CB -0.250 29.366 29.700 -0.141 0.000 0.750 77 E HN 0.577 nan 8.360 nan 0.000 0.452 78 L N -0.177 120.862 121.223 -0.307 0.000 2.217 78 L HA 0.038 4.378 4.340 0.000 0.000 0.211 78 L C 2.246 179.042 176.870 -0.123 0.000 1.107 78 L CA 1.161 55.853 54.840 -0.246 0.000 0.783 78 L CB -0.230 41.603 42.059 -0.377 0.000 0.919 78 L HN 0.259 nan 8.230 nan 0.000 0.442 79 A N -0.107 122.655 122.820 -0.097 0.000 1.877 79 A HA -0.205 4.115 4.320 0.000 0.000 0.216 79 A C 2.303 179.867 177.584 -0.032 0.000 1.186 79 A CA 1.248 53.256 52.037 -0.049 0.000 0.620 79 A CB -0.581 18.398 19.000 -0.034 0.000 0.822 79 A HN 0.344 nan 8.150 nan 0.000 0.443 80 R N 0.258 120.740 120.500 -0.030 0.000 2.357 80 R HA -0.055 4.285 4.340 0.000 0.000 0.202 80 R C 1.808 178.109 176.300 0.003 0.000 1.047 80 R CA 0.905 57.000 56.100 -0.008 0.000 1.034 80 R CB -0.923 29.375 30.300 -0.004 0.000 0.875 80 R HN 0.556 nan 8.270 nan 0.000 0.473 81 G N 0.810 109.600 108.800 -0.015 0.000 2.518 81 G HA2 -0.108 3.852 3.960 0.000 0.000 0.213 81 G HA3 -0.108 3.852 3.960 0.000 0.000 0.213 81 G C 1.403 176.295 174.900 -0.013 0.000 1.226 81 G CA -0.001 45.096 45.100 -0.005 0.000 0.822 81 G HN 0.165 nan 8.290 nan 0.000 0.546 82 I N 1.650 122.200 120.570 -0.034 0.000 2.290 82 I HA -0.232 3.938 4.170 0.000 0.000 0.253 82 I C 2.410 178.534 176.117 0.011 0.000 1.112 82 I CA 1.643 62.928 61.300 -0.025 0.000 1.377 82 I CB -1.211 36.773 38.000 -0.026 0.000 1.060 82 I HN 0.247 nan 8.210 nan 0.000 0.428 83 E N 1.794 122.004 120.200 0.015 0.000 2.005 83 E HA -0.235 4.115 4.350 0.000 0.000 0.198 83 E C 1.666 178.298 176.600 0.054 0.000 1.010 83 E CA 2.035 58.455 56.400 0.032 0.000 0.825 83 E CB -0.188 29.526 29.700 0.023 0.000 0.769 83 E HN 0.416 nan 8.360 nan 0.000 0.456 84 D N -0.393 120.042 120.400 0.059 0.000 2.309 84 D HA -0.106 4.534 4.640 0.000 0.000 0.212 84 D C 1.628 177.992 176.300 0.106 0.000 0.968 84 D CA 0.432 54.479 54.000 0.079 0.000 0.882 84 D CB 0.013 40.865 40.800 0.087 0.000 0.918 84 D HN 0.210 nan 8.370 nan 0.000 0.503 85 I N 0.825 121.457 120.570 0.103 0.000 2.193 85 I HA -0.140 4.030 4.170 0.000 0.000 0.240 85 I C 2.409 178.666 176.117 0.234 0.000 1.084 85 I CA 0.730 62.118 61.300 0.147 0.000 1.365 85 I CB -1.200 36.845 38.000 0.075 0.000 1.064 85 I HN -0.055 nan 8.210 nan 0.000 0.410 86 A N 0.746 123.670 122.820 0.172 0.000 1.986 86 A HA -0.188 4.132 4.320 0.000 0.000 0.220 86 A C 1.702 179.380 177.584 0.157 0.000 1.171 86 A CA 1.869 54.022 52.037 0.194 0.000 0.640 86 A CB -1.370 17.722 19.000 0.153 0.000 0.811 86 A HN 0.608 nan 8.150 nan 0.000 0.451 90 K N -1.180 119.142 120.400 -0.129 0.000 3.069 90 K HA -0.259 4.061 4.320 0.000 0.000 0.267 90 K C -1.341 175.325 176.600 0.110 0.000 1.082 90 K CA 1.293 57.565 56.287 -0.024 0.000 0.782 90 K CB -2.540 29.948 32.500 -0.021 0.000 1.230 90 K HN 0.210 nan 8.250 nan 0.000 0.488 91 Y N 0.933 121.290 120.300 0.095 0.000 2.376 91 Y HA 0.462 5.013 4.550 0.000 0.000 0.325 91 Y C 0.696 176.609 175.900 0.023 0.000 1.199 91 Y CA -1.888 56.236 58.100 0.041 0.000 1.206 91 Y CB 1.196 39.653 38.460 -0.005 0.000 1.229 91 Y HN 0.299 nan 8.280 nan 0.000 0.480 92 N N 1.742 120.545 118.700 0.172 0.000 2.408 92 N HA 0.435 5.175 4.740 0.000 0.000 0.280 92 N C -1.477 174.059 175.510 0.043 0.000 1.002 92 N CA -0.216 52.884 53.050 0.083 0.000 0.907 92 N CB 0.454 38.972 38.487 0.053 0.000 1.161 92 N HN 0.528 nan 8.380 nan 0.000 0.488 93 I N 3.264 123.856 120.570 0.037 0.000 2.437 93 I HA 0.408 4.578 4.170 0.000 0.000 0.298 93 I C -0.307 175.810 176.117 0.001 0.000 0.984 93 I CA -0.835 60.472 61.300 0.012 0.000 1.214 93 I CB 1.344 39.355 38.000 0.018 0.000 1.365 93 I HN 0.355 nan 8.210 nan 0.000 0.469 94 I N 6.688 127.251 120.570 -0.013 0.000 2.447 94 I HA 0.396 4.566 4.170 0.000 0.000 0.287 94 I C -0.304 175.802 176.117 -0.018 0.000 1.023 94 I CA -0.363 60.927 61.300 -0.015 0.000 1.083 94 I CB 1.697 39.683 38.000 -0.023 0.000 1.245 94 I HN 0.427 nan 8.210 nan 0.000 0.434 95 L N 5.450 126.664 121.223 -0.015 0.000 2.360 95 L HA 0.652 4.992 4.340 0.000 0.000 0.271 95 L C -0.024 176.835 176.870 -0.019 0.000 1.057 95 L CA -0.179 54.650 54.840 -0.018 0.000 0.803 95 L CB 1.848 43.896 42.059 -0.018 0.000 1.207 95 L HN 0.796 nan 8.230 nan 0.000 0.445 96 S N 0.277 115.965 115.700 -0.021 0.000 2.560 96 S HA 0.401 4.871 4.470 0.000 0.000 0.283 96 S C -1.188 173.399 174.600 -0.021 0.000 1.141 96 S CA -1.123 57.066 58.200 -0.018 0.000 0.902 96 S CB 0.988 64.176 63.200 -0.020 0.000 1.104 96 S HN 0.648 nan 8.310 nan 0.000 0.454 97 N N 0.450 119.139 118.700 -0.018 0.000 2.476 97 N HA 0.600 5.340 4.740 0.000 0.000 0.287 97 N C -0.068 175.439 175.510 -0.005 0.000 1.262 97 N CA -0.781 52.251 53.050 -0.031 0.000 0.980 97 N CB 1.108 39.576 38.487 -0.031 0.000 1.163 97 N HN 0.608 nan 8.380 nan 0.000 0.592 98 S N -0.614 115.075 115.700 -0.019 0.000 2.800 98 S HA 0.088 4.559 4.470 0.000 0.000 0.266 98 S C -0.864 173.735 174.600 -0.002 0.000 1.029 98 S CA -0.269 57.937 58.200 0.009 0.000 1.302 98 S CB 0.434 63.644 63.200 0.016 0.000 1.212 98 S HN 0.602 nan 8.310 nan 0.000 0.683 99 D N 1.685 122.072 120.400 -0.022 0.000 3.070 99 D HA -0.232 4.408 4.640 0.000 0.000 0.220 99 D C 0.593 176.884 176.300 -0.016 0.000 1.176 99 D CA 1.598 55.588 54.000 -0.016 0.000 0.924 99 D CB -1.288 39.512 40.800 0.000 0.000 1.124 99 D HN 0.675 nan 8.370 nan 0.000 0.411 100 Q N -1.608 118.171 119.800 -0.035 0.000 2.460 100 Q HA -0.339 4.001 4.340 0.000 0.000 0.248 100 Q C -0.597 175.415 176.000 0.019 0.000 0.847 100 Q CA 1.544 57.331 55.803 -0.025 0.000 1.214 100 Q CB -1.269 27.456 28.738 -0.021 0.000 1.523 100 Q HN 0.744 nan 8.270 nan 0.000 0.602 101 N N -1.573 117.144 118.700 0.029 0.000 2.314 101 N HA 0.291 5.031 4.740 0.000 0.000 0.304 101 N C 0.274 175.829 175.510 0.075 0.000 1.073 101 N CA -0.248 52.831 53.050 0.048 0.000 0.822 101 N CB 1.333 39.840 38.487 0.033 0.000 1.280 101 N HN 0.149 nan 8.380 nan 0.000 0.489 102 Q N 0.472 120.335 119.800 0.106 0.000 2.181 102 Q HA -0.184 4.156 4.340 0.000 0.000 0.205 102 Q C 0.388 176.458 176.000 0.118 0.000 0.980 102 Q CA 1.734 57.638 55.803 0.167 0.000 0.862 102 Q CB -0.016 28.836 28.738 0.190 0.000 0.905 102 Q HN 0.699 nan 8.270 nan 0.000 0.429 103 D N -0.230 120.214 120.400 0.073 0.000 2.178 103 D HA -0.140 4.500 4.640 0.000 0.000 0.202 103 D C 1.405 177.733 176.300 0.048 0.000 0.974 103 D CA 1.021 55.049 54.000 0.047 0.000 0.841 103 D CB 0.067 40.876 40.800 0.016 0.000 0.953 103 D HN 0.222 nan 8.370 nan 0.000 0.478 104 K N 0.672 121.104 120.400 0.052 0.000 2.379 104 K HA 0.007 4.327 4.320 0.000 0.000 0.194 104 K C 1.604 178.261 176.600 0.096 0.000 1.031 104 K CA 0.182 56.519 56.287 0.083 0.000 1.037 104 K CB 0.452 32.986 32.500 0.056 0.000 0.824 104 K HN 0.027 nan 8.250 nan 0.000 0.516 105 E N 0.920 121.155 120.200 0.058 0.000 2.072 105 E HA -0.164 4.186 4.350 0.000 0.000 0.190 105 E C 1.980 178.561 176.600 -0.030 0.000 0.982 105 E CA 0.770 57.196 56.400 0.044 0.000 0.803 105 E CB -0.029 29.684 29.700 0.020 0.000 0.755 105 E HN 0.282 nan 8.360 nan 0.000 0.453 106 L N 0.953 122.151 121.223 -0.042 0.000 1.970 106 L HA -0.269 4.071 4.340 0.000 0.000 0.212 106 L C 2.662 179.528 176.870 -0.007 0.000 1.071 106 L CA 2.006 56.815 54.840 -0.052 0.000 0.751 106 L CB -0.376 41.684 42.059 0.002 0.000 0.889 106 L HN 0.185 nan 8.230 nan 0.000 0.432 107 H N 0.099 119.142 119.070 -0.045 0.000 2.252 107 H HA -0.251 4.305 4.556 0.000 0.000 0.292 107 H C 2.023 177.325 175.328 -0.043 0.000 1.082 107 H CA 2.562 58.589 56.048 -0.036 0.000 1.229 107 H CB -0.411 29.338 29.762 -0.021 0.000 1.353 107 H HN 0.241 nan 8.280 nan 0.000 0.488 108 L N 0.263 121.412 121.223 -0.123 0.000 2.450 108 L HA -0.105 4.235 4.340 0.000 0.000 0.224 108 L C 2.292 179.065 176.870 -0.161 0.000 1.149 108 L CA 0.886 55.618 54.840 -0.180 0.000 0.816 108 L CB -1.117 40.916 42.059 -0.043 0.000 0.932 108 L HN 0.400 nan 8.230 nan 0.000 0.449 109 L N -0.200 120.929 121.223 -0.158 0.000 2.395 109 L HA -0.039 4.302 4.340 0.000 0.000 0.218 109 L C 1.928 178.695 176.870 -0.172 0.000 1.130 109 L CA 1.111 55.834 54.840 -0.195 0.000 0.826 109 L CB -0.264 41.643 42.059 -0.253 0.000 0.941 109 L HN 0.258 nan 8.230 nan 0.000 0.451 110 N N -0.993 117.603 118.700 -0.173 0.000 2.415 110 N HA 0.045 4.785 4.740 0.000 0.000 0.174 110 N C 0.285 175.693 175.510 -0.170 0.000 1.048 110 N CA 0.163 53.123 53.050 -0.150 0.000 0.895 110 N CB -0.248 38.166 38.487 -0.123 0.000 1.036 110 N HN 0.490 nan 8.380 nan 0.000 0.449 114 G N 1.124 109.878 108.800 -0.077 0.000 2.432 114 G HA2 -0.173 3.787 3.960 0.000 0.000 0.219 114 G HA3 -0.173 3.787 3.960 0.000 0.000 0.219 114 G C 1.267 176.136 174.900 -0.052 0.000 1.135 114 G CA 0.605 45.668 45.100 -0.062 0.000 0.767 114 G HN 0.022 nan 8.290 nan 0.000 0.550 115 K N 0.414 120.781 120.400 -0.056 0.000 2.505 115 K HA 0.075 4.395 4.320 0.000 0.000 0.192 115 K C 0.641 177.216 176.600 -0.043 0.000 1.025 115 K CA -0.072 56.188 56.287 -0.045 0.000 1.086 115 K CB 0.190 32.663 32.500 -0.045 0.000 0.840 115 K HN 0.211 nan 8.250 nan 0.000 0.514 116 Q N -0.119 119.652 119.800 -0.047 0.000 2.452 116 Q HA -0.146 4.194 4.340 0.000 0.000 0.318 116 Q C 0.065 176.035 176.000 -0.050 0.000 1.386 116 Q CA 0.579 56.355 55.803 -0.045 0.000 0.872 116 Q CB -2.663 26.055 28.738 -0.035 0.000 1.151 116 Q HN 0.310 nan 8.270 nan 0.000 0.417 117 V N -2.925 116.953 119.914 -0.061 0.000 3.083 117 V HA 0.359 4.480 4.120 0.000 0.000 0.306 117 V C 0.937 176.982 176.094 -0.082 0.000 1.077 117 V CA -0.196 62.061 62.300 -0.072 0.000 1.073 117 V CB 1.368 33.145 31.823 -0.077 0.000 1.081 117 V HN 0.225 nan 8.190 nan 0.000 0.474 118 D N 1.761 122.098 120.400 -0.104 0.000 2.501 118 D HA 0.432 5.072 4.640 0.000 0.000 0.226 118 D C 0.446 176.670 176.300 -0.126 0.000 1.198 118 D CA 0.775 54.713 54.000 -0.104 0.000 0.830 118 D CB 1.039 41.779 40.800 -0.099 0.000 1.014 118 D HN 1.044 nan 8.370 nan 0.000 0.496 119 G N 0.718 109.439 108.800 -0.132 0.000 2.473 119 G HA2 0.420 4.380 3.960 0.000 0.000 0.298 119 G HA3 0.420 4.380 3.960 0.000 0.000 0.298 119 G C -1.592 173.236 174.900 -0.119 0.000 1.575 119 G CA -0.672 44.348 45.100 -0.134 0.000 0.846 119 G HN 0.048 nan 8.290 nan 0.000 0.585 120 I N 1.155 121.666 120.570 -0.099 0.000 2.569 120 I HA 0.377 4.547 4.170 0.000 0.000 0.290 120 I C -0.946 175.157 176.117 -0.025 0.000 1.088 120 I CA -0.823 60.439 61.300 -0.064 0.000 1.047 120 I CB 2.324 40.282 38.000 -0.070 0.000 1.237 120 I HN 0.291 nan 8.210 nan 0.000 0.421 121 I N 6.438 127.010 120.570 0.004 0.000 2.304 121 I HA 0.313 4.483 4.170 0.000 0.000 0.291 121 I C -0.369 175.821 176.117 0.122 0.000 1.018 121 I CA 0.144 61.467 61.300 0.038 0.000 1.260 121 I CB 0.745 38.748 38.000 0.006 0.000 1.390 121 I HN 0.352 nan 8.210 nan 0.000 0.475 125 G N 1.383 110.170 108.800 -0.021 0.000 2.545 125 G HA2 0.202 4.162 3.960 0.000 0.000 0.212 125 G HA3 0.202 4.162 3.960 0.000 0.000 0.212 125 G C 0.278 175.186 174.900 0.012 0.000 1.144 125 G CA 0.159 45.260 45.100 0.003 0.000 0.813 125 G HN 0.724 nan 8.290 nan 0.000 0.531 126 N N 0.471 119.198 118.700 0.045 0.000 2.519 126 N HA 0.251 4.991 4.740 0.000 0.000 0.286 126 N C -1.514 174.068 175.510 0.120 0.000 1.079 126 N CA -0.270 52.813 53.050 0.055 0.000 0.878 126 N CB 2.273 40.785 38.487 0.041 0.000 1.375 126 N HN -0.171 nan 8.380 nan 0.000 0.514 127 V N 3.585 123.573 119.914 0.123 0.000 2.217 127 V HA 0.157 4.277 4.120 0.000 0.000 0.264 127 V C 1.090 177.212 176.094 0.048 0.000 1.107 127 V CA -0.607 61.835 62.300 0.235 0.000 0.913 127 V CB -0.126 31.840 31.823 0.238 0.000 1.153 127 V HN 0.743 nan 8.190 nan 0.000 0.469 128 T N 0.340 114.747 114.554 -0.245 0.000 2.791 128 T HA 0.037 4.387 4.350 0.000 0.000 0.323 128 T C 1.373 176.032 174.700 -0.069 0.000 1.082 128 T CA 0.154 62.118 62.100 -0.226 0.000 1.084 128 T CB 0.787 69.406 68.868 -0.414 0.000 0.992 128 T HN 0.705 nan 8.240 nan 0.000 0.547 129 E N 0.570 120.752 120.200 -0.031 0.000 2.204 129 E HA -0.245 4.105 4.350 0.000 0.000 0.194 129 E C 1.761 178.379 176.600 0.029 0.000 0.989 129 E CA 1.382 57.791 56.400 0.015 0.000 0.824 129 E CB -0.455 29.253 29.700 0.013 0.000 0.756 129 E HN 0.941 nan 8.360 nan 0.000 0.477 130 E N 0.884 121.085 120.200 0.002 0.000 2.118 130 E HA -0.222 4.128 4.350 0.000 0.000 0.195 130 E C 1.919 178.613 176.600 0.156 0.000 0.992 130 E CA 1.089 57.520 56.400 0.052 0.000 0.804 130 E CB -0.141 29.580 29.700 0.034 0.000 0.741 130 E HN 0.588 nan 8.360 nan 0.000 0.458 131 H N -0.611 118.479 119.070 0.034 0.000 2.363 131 H HA -0.091 4.465 4.556 0.000 0.000 0.301 131 H C 2.443 177.778 175.328 0.011 0.000 1.074 131 H CA 1.260 57.328 56.048 0.034 0.000 1.354 131 H CB 0.180 29.994 29.762 0.087 0.000 1.397 131 H HN 0.211 nan 8.280 nan 0.000 0.516 132 V N -0.349 119.659 119.914 0.157 0.000 2.490 132 V HA -0.207 3.913 4.120 0.000 0.000 0.250 132 V C 1.942 178.060 176.094 0.039 0.000 1.061 132 V CA 2.058 64.406 62.300 0.081 0.000 1.064 132 V CB -0.431 31.434 31.823 0.070 0.000 0.670 132 V HN 0.390 nan 8.190 nan 0.000 0.461 133 E N 0.848 121.073 120.200 0.043 0.000 2.015 133 E HA -0.279 4.071 4.350 0.000 0.000 0.191 133 E C 2.343 178.944 176.600 0.002 0.000 0.991 133 E CA 1.393 57.806 56.400 0.021 0.000 0.802 133 E CB -0.319 29.396 29.700 0.025 0.000 0.759 133 E HN 0.794 nan 8.360 nan 0.000 0.447 134 E N 0.033 120.236 120.200 0.005 0.000 2.333 134 E HA -0.199 4.151 4.350 0.000 0.000 0.198 134 E C 2.040 178.596 176.600 -0.073 0.000 1.007 134 E CA 0.424 56.806 56.400 -0.029 0.000 0.845 134 E CB 0.080 29.765 29.700 -0.026 0.000 0.766 134 E HN 0.213 nan 8.360 nan 0.000 0.507 135 L N 1.414 122.594 121.223 -0.072 0.000 2.068 135 L HA -0.105 4.235 4.340 0.000 0.000 0.204 135 L C 2.088 178.901 176.870 -0.095 0.000 1.076 135 L CA 1.776 56.542 54.840 -0.124 0.000 0.753 135 L CB -0.199 41.797 42.059 -0.105 0.000 0.910 135 L HN 0.035 nan 8.230 nan 0.000 0.439 136 K N -0.827 119.541 120.400 -0.053 0.000 2.365 136 K HA -0.098 4.222 4.320 0.000 0.000 0.199 136 K C 0.911 177.486 176.600 -0.042 0.000 1.045 136 K CA 0.885 57.146 56.287 -0.044 0.000 0.962 136 K CB -0.311 32.178 32.500 -0.019 0.000 0.759 136 K HN 0.191 nan 8.250 nan 0.000 0.469 137 K N 2.200 122.573 120.400 -0.045 0.000 3.100 137 K HA 0.092 4.412 4.320 0.000 0.000 0.256 137 K C -0.288 176.279 176.600 -0.056 0.000 1.146 137 K CA -0.202 56.061 56.287 -0.040 0.000 1.233 137 K CB 0.488 32.968 32.500 -0.033 0.000 1.226 137 K HN 0.044 nan 8.250 nan 0.000 0.442 138 S N 1.315 116.974 115.700 -0.068 0.000 2.525 138 S HA 0.312 4.782 4.470 0.000 0.000 0.290 138 S C -1.155 173.406 174.600 -0.065 0.000 1.152 138 S CA -1.658 56.492 58.200 -0.083 0.000 1.072 138 S CB 0.999 64.130 63.200 -0.116 0.000 1.027 138 S HN 0.116 nan 8.310 nan 0.000 0.500 139 P HA 0.011 nan 4.420 nan 0.000 0.212 139 P C 0.811 178.082 177.300 -0.048 0.000 1.179 139 P CA 0.901 63.971 63.100 -0.049 0.000 0.898 139 P CB -0.584 31.086 31.700 -0.050 0.000 0.775 140 V N -1.639 118.237 119.914 -0.063 0.000 2.785 140 V HA 0.431 4.551 4.120 0.000 0.000 0.300 140 V C -2.451 173.597 176.094 -0.077 0.000 1.062 140 V CA -2.370 59.892 62.300 -0.064 0.000 1.029 140 V CB 0.216 31.994 31.823 -0.076 0.000 1.024 140 V HN 0.008 nan 8.190 nan 0.000 0.477 141 P HA 0.277 nan 4.420 nan 0.000 0.269 141 P C -0.887 176.328 177.300 -0.142 0.000 1.209 141 P CA -0.001 63.037 63.100 -0.104 0.000 0.776 141 P CB 1.258 32.929 31.700 -0.049 0.000 0.876 142 V N 3.336 123.138 119.914 -0.186 0.000 2.623 142 V HA 0.341 4.461 4.120 0.000 0.000 0.304 142 V C -0.129 175.870 176.094 -0.157 0.000 1.054 142 V CA -0.786 61.423 62.300 -0.151 0.000 0.882 142 V CB 2.279 34.009 31.823 -0.154 0.000 1.002 142 V HN 0.490 nan 8.190 nan 0.000 0.424 143 V N 6.565 126.424 119.914 -0.093 0.000 2.588 143 V HA 0.636 4.757 4.120 0.000 0.000 0.304 143 V C -0.419 175.701 176.094 0.043 0.000 1.042 143 V CA -0.453 61.811 62.300 -0.060 0.000 0.877 143 V CB 1.774 33.544 31.823 -0.088 0.000 0.996 143 V HN 0.763 nan 8.190 nan 0.000 0.425 144 L N 5.632 126.902 121.223 0.079 0.000 2.464 144 L HA 0.718 5.058 4.340 0.000 0.000 0.264 144 L C 0.505 177.428 176.870 0.087 0.000 1.199 144 L CA 0.250 55.161 54.840 0.119 0.000 0.818 144 L CB 0.963 43.101 42.059 0.132 0.000 1.102 144 L HN 0.851 nan 8.230 nan 0.000 0.473 145 A N 2.099 124.972 122.820 0.088 0.000 2.375 145 A HA 0.647 4.967 4.320 0.000 0.000 0.295 145 A C 0.439 178.121 177.584 0.164 0.000 1.066 145 A CA 0.002 52.101 52.037 0.104 0.000 0.722 145 A CB 1.374 20.421 19.000 0.079 0.000 1.206 145 A HN 1.216 nan 8.150 nan 0.000 0.435 146 A N 1.605 124.545 122.820 0.199 0.000 2.790 146 A HA -0.103 4.218 4.320 0.000 0.000 0.277 146 A C 0.780 178.547 177.584 0.305 0.000 1.435 146 A CA 1.661 53.879 52.037 0.302 0.000 0.877 146 A CB -2.410 16.823 19.000 0.388 0.000 1.007 146 A HN 1.590 nan 8.150 nan 0.000 0.613 147 S N -1.392 114.440 115.700 0.220 0.000 2.823 147 S HA 0.934 5.404 4.470 0.000 0.000 0.316 147 S C 0.067 174.771 174.600 0.173 0.000 1.116 147 S CA -0.103 58.188 58.200 0.153 0.000 0.911 147 S CB 1.796 65.037 63.200 0.068 0.000 1.276 147 S HN 1.600 nan 8.310 nan 0.000 0.565 148 I N -1.085 119.556 120.570 0.119 0.000 2.918 148 I HA 0.644 4.814 4.170 0.000 0.000 0.301 148 I C -0.688 175.485 176.117 0.094 0.000 1.312 148 I CA -0.837 60.535 61.300 0.121 0.000 1.007 148 I CB 2.297 40.374 38.000 0.129 0.000 1.281 148 I HN 0.775 nan 8.210 nan 0.000 0.440 149 E N 1.865 122.121 120.200 0.092 0.000 2.603 149 E HA 0.339 4.689 4.350 0.000 0.000 0.218 149 E C 0.583 177.225 176.600 0.070 0.000 0.878 149 E CA 0.576 57.028 56.400 0.087 0.000 1.348 149 E CB 0.901 30.663 29.700 0.104 0.000 1.318 149 E HN 0.805 nan 8.360 nan 0.000 0.673 150 S N -0.837 114.904 115.700 0.069 0.000 1.467 150 S HA -0.312 4.158 4.470 0.000 0.000 0.243 150 S C 1.550 176.184 174.600 0.056 0.000 0.713 150 S CA 2.081 60.317 58.200 0.061 0.000 1.248 150 S CB -2.193 61.041 63.200 0.057 0.000 1.485 150 S HN 0.626 nan 8.310 nan 0.000 0.508 151 T N 1.198 115.784 114.554 0.053 0.000 3.155 151 T HA 0.119 4.469 4.350 0.000 0.000 0.264 151 T C 0.516 175.243 174.700 0.047 0.000 1.160 151 T CA 1.233 63.361 62.100 0.046 0.000 1.075 151 T CB -1.036 67.858 68.868 0.043 0.000 0.921 151 T HN 0.729 nan 8.240 nan 0.000 0.533 152 N N 1.090 119.821 118.700 0.052 0.000 2.696 152 N HA -0.243 4.498 4.740 0.000 0.000 0.249 152 N C 0.607 176.145 175.510 0.046 0.000 1.090 152 N CA 0.679 53.761 53.050 0.052 0.000 0.716 152 N CB -0.856 37.660 38.487 0.050 0.000 1.020 152 N HN 0.640 nan 8.380 nan 0.000 0.548 153 Q N -0.428 119.398 119.800 0.044 0.000 2.403 153 Q HA 0.150 4.490 4.340 0.000 0.000 0.203 153 Q C -0.121 175.894 176.000 0.025 0.000 0.932 153 Q CA 0.481 56.306 55.803 0.035 0.000 0.945 153 Q CB 0.637 29.395 28.738 0.033 0.000 1.045 153 Q HN 0.399 nan 8.270 nan 0.000 0.511 154 I N 1.241 121.829 120.570 0.029 0.000 2.466 154 I HA 0.342 4.512 4.170 0.000 0.000 0.289 154 I C -2.527 173.594 176.117 0.008 0.000 1.026 154 I CA -3.298 58.006 61.300 0.008 0.000 1.078 154 I CB 1.258 39.278 38.000 0.033 0.000 1.249 154 I HN -0.264 nan 8.210 nan 0.000 0.429 155 P HA 0.082 nan 4.420 nan 0.000 0.261 155 P C -0.658 176.647 177.300 0.008 0.000 1.183 155 P CA 0.398 63.483 63.100 -0.024 0.000 0.761 155 P CB 0.381 31.996 31.700 -0.142 0.000 0.785 156 S N 1.496 117.222 115.700 0.043 0.000 2.603 156 S HA 0.405 4.875 4.470 0.000 0.000 0.274 156 S C -0.854 173.786 174.600 0.065 0.000 1.168 156 S CA -0.916 57.320 58.200 0.060 0.000 0.963 156 S CB 1.172 64.419 63.200 0.079 0.000 1.078 156 S HN 0.287 nan 8.310 nan 0.000 0.477 157 V N 3.739 123.693 119.914 0.065 0.000 2.333 157 V HA 0.816 4.936 4.120 0.000 0.000 0.274 157 V C 0.065 176.200 176.094 0.069 0.000 1.028 157 V CA 0.926 63.263 62.300 0.060 0.000 0.851 157 V CB 0.236 32.091 31.823 0.053 0.000 1.000 157 V HN 1.359 nan 8.190 nan 0.000 0.456 158 T N 5.154 119.740 114.554 0.053 0.000 2.573 158 T HA 0.714 5.064 4.350 0.000 0.000 0.259 158 T C -0.057 174.615 174.700 -0.046 0.000 0.886 158 T CA -0.192 61.926 62.100 0.031 0.000 1.110 158 T CB 1.411 70.312 68.868 0.055 0.000 1.421 158 T HN 1.148 nan 8.240 nan 0.000 0.523 159 I N -2.217 118.229 120.570 -0.208 0.000 3.457 159 I HA 0.741 4.911 4.170 0.000 0.000 0.307 159 I C -1.478 174.464 176.117 -0.292 0.000 1.138 159 I CA -1.103 60.085 61.300 -0.186 0.000 0.974 159 I CB 2.032 39.940 38.000 -0.153 0.000 1.324 159 I HN 0.494 nan 8.210 nan 0.000 0.485 160 D N 0.484 120.820 120.400 -0.107 0.000 2.524 160 D HA 0.293 4.933 4.640 0.000 0.000 0.222 160 D C 0.603 176.855 176.300 -0.079 0.000 1.142 160 D CA -0.218 53.747 54.000 -0.058 0.000 0.973 160 D CB -0.141 40.707 40.800 0.079 0.000 1.025 160 D HN 0.542 nan 8.370 nan 0.000 0.519 161 Y N 1.151 121.509 120.300 0.097 0.000 2.002 161 Y HA -0.273 4.277 4.550 0.000 0.000 0.268 161 Y C 2.400 178.317 175.900 0.028 0.000 1.177 161 Y CA 1.397 59.544 58.100 0.080 0.000 1.111 161 Y CB -0.156 38.315 38.460 0.017 0.000 0.952 161 Y HN 0.352 nan 8.280 nan 0.000 0.491 162 E N 0.680 120.995 120.200 0.192 0.000 2.055 162 E HA -0.367 3.983 4.350 0.000 0.000 0.209 162 E C 2.185 178.851 176.600 0.110 0.000 1.036 162 E CA 2.148 58.622 56.400 0.124 0.000 0.849 162 E CB -0.350 29.413 29.700 0.104 0.000 0.767 162 E HN 0.454 nan 8.360 nan 0.000 0.461 163 Q N 0.205 120.053 119.800 0.079 0.000 2.135 163 Q HA -0.084 4.256 4.340 0.000 0.000 0.204 163 Q C 1.897 177.908 176.000 0.019 0.000 0.981 163 Q CA 2.291 58.142 55.803 0.080 0.000 0.856 163 Q CB -0.615 28.194 28.738 0.118 0.000 0.902 163 Q HN 0.328 nan 8.270 nan 0.000 0.425 164 A N 0.118 122.774 122.820 -0.273 0.000 1.902 164 A HA -0.018 4.302 4.320 0.000 0.000 0.217 164 A C 2.284 179.871 177.584 0.005 0.000 1.181 164 A CA 1.806 53.543 52.037 -0.500 0.000 0.623 164 A CB -1.149 17.556 19.000 -0.490 0.000 0.818 164 A HN 0.513 nan 8.150 nan 0.000 0.443 165 A N -0.827 122.050 122.820 0.095 0.000 1.877 165 A HA -0.053 4.267 4.320 0.000 0.000 0.216 165 A C 2.030 179.468 177.584 -0.244 0.000 1.186 165 A CA 1.698 53.703 52.037 -0.053 0.000 0.620 165 A CB -0.816 18.199 19.000 0.025 0.000 0.822 165 A HN 0.684 nan 8.150 nan 0.000 0.443 166 F N 1.696 121.544 119.950 -0.169 0.000 2.025 166 F HA -0.250 4.277 4.527 0.000 0.000 0.297 166 F C 1.846 177.566 175.800 -0.133 0.000 1.132 166 F CA 2.387 60.301 58.000 -0.143 0.000 1.191 166 F CB -0.512 38.450 39.000 -0.064 0.000 0.963 166 F HN 0.299 nan 8.300 nan 0.000 0.481 167 D N 0.452 121.100 120.400 0.413 0.000 2.271 167 D HA -0.184 4.456 4.640 0.000 0.000 0.207 167 D C 2.217 178.563 176.300 0.076 0.000 0.983 167 D CA 1.307 55.497 54.000 0.317 0.000 0.878 167 D CB -0.526 40.477 40.800 0.338 0.000 0.920 167 D HN 0.448 nan 8.370 nan 0.000 0.479 168 A N 0.848 123.601 122.820 -0.111 0.000 1.835 168 A HA -0.086 4.234 4.320 0.000 0.000 0.213 168 A C 2.404 179.784 177.584 -0.341 0.000 1.210 168 A CA 1.364 53.251 52.037 -0.252 0.000 0.605 168 A CB -0.960 17.737 19.000 -0.504 0.000 0.860 168 A HN 0.176 nan 8.150 nan 0.000 0.447 169 V N 0.006 119.579 119.914 -0.568 0.000 2.490 169 V HA -0.243 3.877 4.120 0.000 0.000 0.250 169 V C 2.344 178.271 176.094 -0.278 0.000 1.061 169 V CA 3.003 65.070 62.300 -0.389 0.000 1.064 169 V CB -0.653 30.946 31.823 -0.373 0.000 0.670 169 V HN 0.663 nan 8.190 nan 0.000 0.461 170 Q N 0.756 120.349 119.800 -0.345 0.000 2.224 170 Q HA -0.117 4.223 4.340 0.000 0.000 0.203 170 Q C 2.336 178.310 176.000 -0.044 0.000 0.970 170 Q CA 2.138 57.788 55.803 -0.255 0.000 0.865 170 Q CB -0.670 27.902 28.738 -0.275 0.000 0.922 170 Q HN 0.742 nan 8.270 nan 0.000 0.445 171 S N -0.824 114.881 115.700 0.008 0.000 2.368 171 S HA -0.095 4.375 4.470 0.000 0.000 0.225 171 S C 1.729 176.399 174.600 0.116 0.000 1.030 171 S CA 1.234 59.507 58.200 0.121 0.000 0.999 171 S CB -0.258 63.050 63.200 0.180 0.000 0.844 171 S HN 0.516 nan 8.310 nan 0.000 0.459 172 L N 1.308 122.575 121.223 0.072 0.000 2.005 172 L HA -0.079 4.261 4.340 0.000 0.000 0.207 172 L C 2.479 179.444 176.870 0.158 0.000 1.072 172 L CA 0.935 55.872 54.840 0.163 0.000 0.744 172 L CB -0.637 41.472 42.059 0.084 0.000 0.895 172 L HN 0.317 nan 8.230 nan 0.000 0.433 173 I N 0.220 120.819 120.570 0.049 0.000 2.181 173 I HA -0.369 3.801 4.170 0.000 0.000 0.247 173 I C 2.157 178.284 176.117 0.016 0.000 1.081 173 I CA 1.791 63.099 61.300 0.014 0.000 1.340 173 I CB -1.188 36.774 38.000 -0.063 0.000 1.036 173 I HN 0.388 nan 8.210 nan 0.000 0.417 174 D N 0.690 121.108 120.400 0.030 0.000 2.218 174 D HA -0.105 4.535 4.640 0.000 0.000 0.204 174 D C 2.193 178.503 176.300 0.016 0.000 0.976 174 D CA 1.616 55.633 54.000 0.030 0.000 0.853 174 D CB 0.044 40.877 40.800 0.054 0.000 0.939 174 D HN 0.451 nan 8.370 nan 0.000 0.481 175 S N -1.105 114.610 115.700 0.026 0.000 2.562 175 S HA 0.250 4.720 4.470 0.000 0.000 0.221 175 S C 1.639 176.137 174.600 -0.170 0.000 0.975 175 S CA 0.663 58.846 58.200 -0.028 0.000 0.918 175 S CB 0.743 63.970 63.200 0.045 0.000 0.772 175 S HN 0.287 nan 8.310 nan 0.000 0.531 176 G N 0.561 109.260 108.800 -0.168 0.000 2.205 176 G HA2 -0.133 3.827 3.960 0.000 0.000 0.180 176 G HA3 -0.133 3.827 3.960 0.000 0.000 0.180 176 G C -0.197 174.560 174.900 -0.238 0.000 1.004 176 G CA -0.414 44.566 45.100 -0.201 0.000 0.670 176 G HN 0.586 nan 8.290 nan 0.000 0.496 177 H N 0.639 119.713 119.070 0.007 0.000 2.683 177 H HA 0.396 4.952 4.556 0.000 0.000 0.339 177 H C 0.994 176.325 175.328 0.006 0.000 1.081 177 H CA 0.438 56.491 56.048 0.008 0.000 1.432 177 H CB 1.449 31.215 29.762 0.007 0.000 1.462 177 H HN 0.273 nan 8.280 nan 0.000 0.557 178 K N 1.785 122.268 120.400 0.138 0.000 2.387 178 K HA 0.065 4.385 4.320 0.000 0.000 0.197 178 K C -0.144 176.533 176.600 0.129 0.000 1.127 178 K CA 0.193 56.535 56.287 0.093 0.000 0.950 178 K CB 0.512 33.052 32.500 0.067 0.000 1.017 178 K HN 0.436 nan 8.250 nan 0.000 0.519 179 N N 1.409 120.207 118.700 0.164 0.000 2.699 179 N HA 0.249 4.989 4.740 0.000 0.000 0.232 179 N C -1.442 174.104 175.510 0.061 0.000 1.027 179 N CA -0.197 52.994 53.050 0.234 0.000 0.920 179 N CB 0.710 39.350 38.487 0.255 0.000 1.148 179 N HN -0.053 nan 8.380 nan 0.000 0.509 180 I N 1.614 122.252 120.570 0.113 0.000 2.377 180 I HA 0.546 4.716 4.170 0.000 0.000 0.293 180 I C 0.385 176.600 176.117 0.163 0.000 0.987 180 I CA -0.671 60.672 61.300 0.071 0.000 1.185 180 I CB 1.530 39.605 38.000 0.125 0.000 1.341 180 I HN 0.339 nan 8.210 nan 0.000 0.455 181 A N 6.076 128.877 122.820 -0.032 0.000 2.269 181 A HA 0.772 5.092 4.320 0.000 0.000 0.327 181 A C -1.096 176.497 177.584 0.014 0.000 1.112 181 A CA -0.462 51.550 52.037 -0.041 0.000 0.865 181 A CB 0.802 19.639 19.000 -0.272 0.000 1.227 181 A HN 0.644 nan 8.150 nan 0.000 0.498 182 F N 1.500 121.226 119.950 -0.373 0.000 2.577 182 F HA 0.512 5.039 4.527 0.000 0.000 0.344 182 F C -1.108 174.479 175.800 -0.354 0.000 1.145 182 F CA -0.781 56.917 58.000 -0.503 0.000 0.996 182 F CB 1.491 39.828 39.000 -1.105 0.000 1.248 182 F HN 0.306 nan 8.300 nan 0.000 0.447 183 V N 6.079 125.662 119.914 -0.552 0.000 2.348 183 V HA 0.343 4.463 4.120 0.000 0.000 0.270 183 V C 0.076 175.591 176.094 -0.964 0.000 1.037 183 V CA -0.150 61.767 62.300 -0.638 0.000 0.872 183 V CB 0.669 32.257 31.823 -0.392 0.000 1.002 183 V HN 0.809 nan 8.190 nan 0.000 0.464 184 S N 4.205 119.248 115.700 -1.095 0.000 2.753 184 S HA 0.915 5.385 4.470 0.000 0.000 0.302 184 S C 0.233 174.426 174.600 -0.678 0.000 1.104 184 S CA -0.119 57.484 58.200 -0.995 0.000 0.968 184 S CB 1.749 64.269 63.200 -1.133 0.000 1.278 184 S HN 0.816 nan 8.310 nan 0.000 0.549 185 G N 0.163 108.578 108.800 -0.642 0.000 2.753 185 G HA2 0.515 4.475 3.960 0.000 0.000 0.285 185 G HA3 0.515 4.475 3.960 0.000 0.000 0.285 185 G C -0.301 174.298 174.900 -0.502 0.000 1.344 185 G CA -0.405 44.172 45.100 -0.871 0.000 1.050 185 G HN 1.158 nan 8.290 nan 0.000 0.532 186 T N -0.033 114.263 114.554 -0.430 0.000 2.704 186 T HA -0.031 4.319 4.350 0.000 0.000 0.271 186 T C 1.406 176.061 174.700 -0.076 0.000 1.000 186 T CA -0.112 61.887 62.100 -0.169 0.000 1.216 186 T CB 0.111 68.949 68.868 -0.050 0.000 0.961 186 T HN 0.331 nan 8.240 nan 0.000 0.515 187 L N 1.237 122.425 121.223 -0.057 0.000 2.651 187 L HA -0.065 4.275 4.340 0.000 0.000 0.236 187 L C 2.457 179.410 176.870 0.138 0.000 1.173 187 L CA 0.656 55.514 54.840 0.030 0.000 0.843 187 L CB -0.524 41.542 42.059 0.012 0.000 0.964 187 L HN 0.645 nan 8.230 nan 0.000 0.454 188 E N 0.511 120.772 120.200 0.101 0.000 2.060 188 E HA -0.025 4.325 4.350 0.000 0.000 0.189 188 E C 0.518 177.239 176.600 0.202 0.000 0.974 188 E CA 0.412 56.897 56.400 0.141 0.000 0.808 188 E CB 0.037 29.778 29.700 0.070 0.000 0.768 188 E HN 0.541 nan 8.360 nan 0.000 0.453 189 E N 3.118 123.376 120.200 0.098 0.000 2.406 189 E HA -0.032 4.319 4.350 0.000 0.000 0.258 189 E C -1.611 174.908 176.600 -0.135 0.000 1.043 189 E CA -1.126 55.286 56.400 0.019 0.000 0.929 189 E CB 0.680 30.402 29.700 0.037 0.000 0.969 189 E HN 0.084 nan 8.360 nan 0.000 0.462 190 P HA -0.226 nan 4.420 nan 0.000 0.218 190 P C 1.413 178.429 177.300 -0.473 0.000 1.146 190 P CA 1.092 63.701 63.100 -0.819 0.000 0.813 190 P CB 0.134 31.588 31.700 -0.411 0.000 0.778 191 I N -0.536 119.864 120.570 -0.283 0.000 2.399 191 I HA -0.310 3.861 4.170 0.000 0.000 0.254 191 I C 1.495 177.468 176.117 -0.239 0.000 1.146 191 I CA 1.764 62.887 61.300 -0.295 0.000 1.412 191 I CB -0.099 37.640 38.000 -0.436 0.000 1.076 191 I HN -0.072 nan 8.210 nan 0.000 0.432 192 N N -0.470 118.119 118.700 -0.186 0.000 2.319 192 N HA -0.128 4.612 4.740 0.000 0.000 0.189 192 N C 1.797 177.322 175.510 0.025 0.000 1.042 192 N CA 1.116 54.132 53.050 -0.057 0.000 0.879 192 N CB -0.537 37.920 38.487 -0.049 0.000 1.052 192 N HN 0.450 nan 8.380 nan 0.000 0.446 193 H N -0.390 118.696 119.070 0.026 0.000 2.457 193 H HA 0.113 4.669 4.556 0.000 0.000 0.297 193 H C 0.848 176.204 175.328 0.047 0.000 1.092 193 H CA 1.391 57.463 56.048 0.039 0.000 1.309 193 H CB 0.088 29.861 29.762 0.019 0.000 1.382 193 H HN 0.261 nan 8.280 nan 0.000 0.535 194 A N 0.013 122.783 122.820 -0.083 0.000 2.419 194 A HA 0.216 4.537 4.320 0.000 0.000 0.233 194 A C 1.735 179.337 177.584 0.029 0.000 1.217 194 A CA -0.415 51.654 52.037 0.053 0.000 0.944 194 A CB 0.584 19.583 19.000 -0.001 0.000 1.025 194 A HN 0.142 nan 8.150 nan 0.000 0.524 195 K N -0.418 119.983 120.400 0.001 0.000 2.524 195 K HA 0.234 4.554 4.320 0.000 0.000 0.210 195 K C 1.257 177.892 176.600 0.058 0.000 1.340 195 K CA 0.556 56.872 56.287 0.048 0.000 0.880 195 K CB -0.220 32.319 32.500 0.065 0.000 1.616 195 K HN 0.204 nan 8.250 nan 0.000 0.457 196 K N 1.348 121.763 120.400 0.026 0.000 2.155 196 K HA 0.010 4.330 4.320 0.000 0.000 0.203 196 K C 2.021 178.605 176.600 -0.025 0.000 1.052 196 K CA 0.778 57.080 56.287 0.025 0.000 0.948 196 K CB 0.135 32.669 32.500 0.057 0.000 0.728 196 K HN -0.124 nan 8.250 nan 0.000 0.448 197 V N 1.619 121.604 119.914 0.119 0.000 2.323 197 V HA -0.200 3.920 4.120 0.000 0.000 0.244 197 V C 2.025 178.187 176.094 0.113 0.000 1.041 197 V CA 1.408 63.803 62.300 0.158 0.000 1.025 197 V CB -0.334 31.652 31.823 0.272 0.000 0.656 197 V HN 0.189 nan 8.190 nan 0.000 0.451 198 K N 1.018 121.478 120.400 0.100 0.000 2.044 198 K HA -0.174 4.146 4.320 0.000 0.000 0.210 198 K C 2.204 178.843 176.600 0.065 0.000 1.049 198 K CA 1.831 58.168 56.287 0.083 0.000 0.927 198 K CB -1.156 31.395 32.500 0.085 0.000 0.713 198 K HN 0.552 nan 8.250 nan 0.000 0.443 199 G N -0.082 108.754 108.800 0.060 0.000 2.471 199 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 199 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 199 G C 1.512 176.380 174.900 -0.054 0.000 1.125 199 G CA 0.634 45.780 45.100 0.077 0.000 0.775 199 G HN 0.428 nan 8.290 nan 0.000 0.548 200 Y N 0.963 121.104 120.300 -0.266 0.000 2.201 200 Y HA 0.200 4.750 4.550 0.000 0.000 0.292 200 Y C 2.717 178.479 175.900 -0.231 0.000 1.119 200 Y CA 1.498 59.371 58.100 -0.378 0.000 1.127 200 Y CB -0.058 38.045 38.460 -0.594 0.000 1.019 200 Y HN 0.021 nan 8.280 nan 0.000 0.514 201 K N 0.457 120.685 120.400 -0.287 0.000 2.032 201 K HA -0.243 4.077 4.320 0.000 0.000 0.209 201 K C 2.310 178.764 176.600 -0.243 0.000 1.048 201 K CA 1.833 57.931 56.287 -0.315 0.000 0.927 201 K CB -0.304 32.172 32.500 -0.040 0.000 0.712 201 K HN 0.293 nan 8.250 nan 0.000 0.441 202 R N 0.870 121.305 120.500 -0.108 0.000 2.080 202 R HA -0.181 4.159 4.340 0.000 0.000 0.236 202 R C 2.313 178.563 176.300 -0.084 0.000 1.137 202 R CA 1.676 57.773 56.100 -0.005 0.000 0.943 202 R CB -0.375 30.018 30.300 0.156 0.000 0.846 202 R HN 0.229 nan 8.270 nan 0.000 0.431 203 A N 0.744 123.333 122.820 -0.384 0.000 1.917 203 A HA -0.195 4.125 4.320 0.000 0.000 0.219 203 A C 1.982 179.277 177.584 -0.482 0.000 1.182 203 A CA 1.368 52.837 52.037 -0.946 0.000 0.633 203 A CB -0.616 17.571 19.000 -1.356 0.000 0.819 203 A HN 0.290 nan 8.150 nan 0.000 0.448 204 L N -0.686 120.275 121.223 -0.436 0.000 1.948 204 L HA -0.122 4.218 4.340 0.000 0.000 0.212 204 L C 2.903 179.662 176.870 -0.184 0.000 1.074 204 L CA 2.624 57.272 54.840 -0.320 0.000 0.753 204 L CB -1.472 40.332 42.059 -0.425 0.000 0.888 204 L HN 0.516 nan 8.230 nan 0.000 0.432 205 T N -1.600 112.862 114.554 -0.155 0.000 2.760 205 T HA -0.302 4.048 4.350 0.000 0.000 0.269 205 T C 1.854 176.532 174.700 -0.037 0.000 1.047 205 T CA 2.085 64.138 62.100 -0.077 0.000 1.139 205 T CB -0.161 68.676 68.868 -0.052 0.000 0.855 205 T HN 0.385 nan 8.240 nan 0.000 0.471 206 E N -0.098 120.093 120.200 -0.016 0.000 2.051 206 E HA -0.034 4.316 4.350 0.000 0.000 0.192 206 E C 1.834 178.442 176.600 0.014 0.000 0.991 206 E CA 1.237 57.660 56.400 0.039 0.000 0.799 206 E CB -0.094 29.696 29.700 0.149 0.000 0.748 206 E HN 0.440 nan 8.360 nan 0.000 0.449 207 S N -0.729 114.958 115.700 -0.022 0.000 2.803 207 S HA 0.152 4.622 4.470 0.000 0.000 0.228 207 S C 0.941 175.525 174.600 -0.026 0.000 0.953 207 S CA 0.483 58.671 58.200 -0.020 0.000 0.983 207 S CB 0.423 63.600 63.200 -0.039 0.000 0.784 207 S HN 0.562 nan 8.310 nan 0.000 0.498 208 G N 1.232 110.016 108.800 -0.027 0.000 2.189 208 G HA2 -0.267 3.694 3.960 0.000 0.000 0.267 208 G HA3 -0.267 3.694 3.960 0.000 0.000 0.267 208 G C 0.152 175.034 174.900 -0.031 0.000 0.975 208 G CA 0.142 45.227 45.100 -0.024 0.000 0.644 208 G HN 0.503 nan 8.290 nan 0.000 0.537 209 L N 2.069 123.266 121.223 -0.045 0.000 2.452 209 L HA 0.305 4.645 4.340 0.000 0.000 0.267 209 L C -1.096 175.745 176.870 -0.048 0.000 1.188 209 L CA -1.616 53.201 54.840 -0.039 0.000 0.821 209 L CB 0.165 42.197 42.059 -0.046 0.000 1.102 209 L HN 0.030 nan 8.230 nan 0.000 0.470 210 P HA 0.022 nan 4.420 nan 0.000 0.266 210 P C -0.741 176.527 177.300 -0.053 0.000 1.215 210 P CA -0.030 63.045 63.100 -0.041 0.000 0.763 210 P CB 0.808 32.488 31.700 -0.033 0.000 0.806 211 V N 6.133 126.007 119.914 -0.067 0.000 2.294 211 V HA 0.306 4.426 4.120 0.000 0.000 0.272 211 V C 0.860 176.925 176.094 -0.047 0.000 1.027 211 V CA -0.401 61.868 62.300 -0.051 0.000 0.823 211 V CB 0.196 31.985 31.823 -0.058 0.000 1.030 211 V HN 0.600 nan 8.190 nan 0.000 0.457 212 R N 2.179 122.635 120.500 -0.074 0.000 2.513 212 R HA 0.530 4.870 4.340 0.000 0.000 0.301 212 R C -0.071 176.201 176.300 -0.046 0.000 0.968 212 R CA -0.839 55.182 56.100 -0.132 0.000 0.872 212 R CB 1.626 31.732 30.300 -0.323 0.000 1.177 212 R HN 0.406 nan 8.270 nan 0.000 0.444 213 D N 1.848 122.244 120.400 -0.006 0.000 2.268 213 D HA -0.270 4.371 4.640 0.000 0.000 0.189 213 D C 1.191 177.523 176.300 0.053 0.000 1.010 213 D CA 2.599 56.618 54.000 0.033 0.000 0.862 213 D CB -0.174 40.630 40.800 0.008 0.000 0.943 213 D HN 0.690 nan 8.370 nan 0.000 0.451 214 S N -0.008 115.700 115.700 0.013 0.000 2.484 214 S HA -0.195 4.275 4.470 0.000 0.000 0.250 214 S C 1.482 176.237 174.600 0.257 0.000 0.995 214 S CA 0.748 58.991 58.200 0.071 0.000 0.967 214 S CB -0.320 62.893 63.200 0.021 0.000 0.752 214 S HN 0.310 nan 8.310 nan 0.000 0.517 215 Y N 0.633 120.967 120.300 0.056 0.000 2.457 215 Y HA 0.464 5.014 4.550 0.000 0.000 0.263 215 Y C 0.514 176.435 175.900 0.035 0.000 1.164 215 Y CA -1.522 56.621 58.100 0.072 0.000 1.274 215 Y CB -0.144 38.413 38.460 0.163 0.000 1.097 215 Y HN 0.238 nan 8.280 nan 0.000 0.523 216 I N 1.612 122.282 120.570 0.167 0.000 2.460 216 I HA 0.219 4.389 4.170 0.000 0.000 0.277 216 I C -0.699 175.380 176.117 -0.063 0.000 1.057 216 I CA -0.835 60.486 61.300 0.035 0.000 1.179 216 I CB 0.859 38.931 38.000 0.121 0.000 1.329 216 I HN -0.320 nan 8.210 nan 0.000 0.478 217 V N 2.087 121.910 119.914 -0.152 0.000 2.383 217 V HA 0.413 4.533 4.120 0.000 0.000 0.275 217 V C 0.161 176.094 176.094 -0.269 0.000 1.036 217 V CA -0.680 61.516 62.300 -0.173 0.000 0.889 217 V CB 1.463 33.192 31.823 -0.157 0.000 0.985 217 V HN 0.726 nan 8.190 nan 0.000 0.459 218 E N 3.700 123.767 120.200 -0.221 0.000 2.180 218 E HA 0.533 4.883 4.350 0.000 0.000 0.283 218 E C 0.573 177.016 176.600 -0.261 0.000 1.061 218 E CA 0.088 56.332 56.400 -0.260 0.000 0.861 218 E CB 1.010 30.600 29.700 -0.184 0.000 1.056 218 E HN 0.983 nan 8.360 nan 0.000 0.407 219 G N 2.984 111.579 108.800 -0.342 0.000 2.945 219 G HA2 0.127 4.087 3.960 0.000 0.000 0.156 219 G HA3 0.127 4.087 3.960 0.000 0.000 0.156 219 G C -0.015 174.684 174.900 -0.335 0.000 1.375 219 G CA 0.207 45.122 45.100 -0.308 0.000 1.039 219 G HN 0.734 nan 8.290 nan 0.000 0.586 220 D N -3.455 116.744 120.400 -0.335 0.000 2.640 220 D HA 0.055 4.695 4.640 0.000 0.000 0.282 220 D C 0.120 176.331 176.300 -0.150 0.000 1.558 220 D CA -0.491 53.340 54.000 -0.283 0.000 0.820 220 D CB -0.599 40.145 40.800 -0.093 0.000 1.243 220 D HN 0.580 nan 8.370 nan 0.000 0.456 221 Y N -0.272 119.980 120.300 -0.081 0.000 4.884 221 Y HA -0.294 4.256 4.550 0.000 0.000 0.276 221 Y C 0.749 176.639 175.900 -0.017 0.000 0.915 221 Y CA 0.965 59.031 58.100 -0.057 0.000 1.768 221 Y CB -2.055 36.390 38.460 -0.026 0.000 1.172 221 Y HN 0.309 nan 8.280 nan 0.000 0.470 222 T N -1.928 112.683 114.554 0.096 0.000 2.806 222 T HA 0.269 4.619 4.350 0.000 0.000 0.290 222 T C 0.650 175.404 174.700 0.090 0.000 0.966 222 T CA -0.054 62.108 62.100 0.103 0.000 1.060 222 T CB 1.435 70.352 68.868 0.081 0.000 0.927 222 T HN 0.276 nan 8.240 nan 0.000 0.485 223 Y N 3.319 123.628 120.300 0.014 0.000 2.172 223 Y HA -0.355 4.195 4.550 0.000 0.000 0.280 223 Y C 1.715 177.611 175.900 -0.005 0.000 1.209 223 Y CA 2.653 60.757 58.100 0.007 0.000 1.171 223 Y CB -0.455 38.021 38.460 0.027 0.000 0.965 223 Y HN 0.798 nan 8.280 nan 0.000 0.520 224 D N -0.366 120.054 120.400 0.033 0.000 2.084 224 D HA -0.215 4.425 4.640 0.000 0.000 0.194 224 D C 2.396 178.609 176.300 -0.146 0.000 0.990 224 D CA 1.923 55.884 54.000 -0.064 0.000 0.826 224 D CB -1.041 39.782 40.800 0.038 0.000 0.971 224 D HN 0.551 nan 8.370 nan 0.000 0.453 225 S N 0.897 116.531 115.700 -0.109 0.000 2.420 225 S HA -0.120 4.350 4.470 0.000 0.000 0.237 225 S C 2.285 176.773 174.600 -0.187 0.000 1.023 225 S CA 1.366 59.483 58.200 -0.138 0.000 0.991 225 S CB -1.204 61.911 63.200 -0.141 0.000 0.792 225 S HN 0.378 nan 8.310 nan 0.000 0.488 226 G N 2.295 110.959 108.800 -0.226 0.000 2.422 226 G HA2 -0.057 3.903 3.960 0.000 0.000 0.218 226 G HA3 -0.057 3.903 3.960 0.000 0.000 0.218 226 G C 1.411 176.153 174.900 -0.262 0.000 1.146 226 G CA 1.045 45.989 45.100 -0.259 0.000 0.769 226 G HN 0.551 nan 8.290 nan 0.000 0.547 227 I N 0.293 120.682 120.570 -0.302 0.000 2.233 227 I HA -0.055 4.115 4.170 0.000 0.000 0.243 227 I C 2.529 178.558 176.117 -0.147 0.000 1.093 227 I CA 0.898 62.062 61.300 -0.228 0.000 1.380 227 I CB -0.973 36.893 38.000 -0.224 0.000 1.067 227 I HN 0.189 nan 8.210 nan 0.000 0.413 228 E N 1.403 121.523 120.200 -0.133 0.000 2.097 228 E HA -0.235 4.115 4.350 0.000 0.000 0.196 228 E C 2.243 178.782 176.600 -0.101 0.000 1.000 228 E CA 1.796 58.137 56.400 -0.098 0.000 0.804 228 E CB 0.119 29.765 29.700 -0.089 0.000 0.740 228 E HN 0.479 nan 8.360 nan 0.000 0.454 229 A N 0.608 123.351 122.820 -0.129 0.000 1.898 229 A HA -0.138 4.182 4.320 0.000 0.000 0.216 229 A C 2.475 179.990 177.584 -0.115 0.000 1.181 229 A CA 1.699 53.658 52.037 -0.130 0.000 0.620 229 A CB -0.750 18.147 19.000 -0.171 0.000 0.819 229 A HN 0.215 nan 8.150 nan 0.000 0.442 230 V N -1.137 118.704 119.914 -0.122 0.000 2.332 230 V HA -0.297 3.823 4.120 0.000 0.000 0.248 230 V C 2.082 178.130 176.094 -0.076 0.000 1.055 230 V CA 2.305 64.543 62.300 -0.103 0.000 1.038 230 V CB -1.315 30.449 31.823 -0.098 0.000 0.651 230 V HN 0.599 nan 8.190 nan 0.000 0.450 231 E N 0.776 120.934 120.200 -0.070 0.000 2.031 231 E HA -0.240 4.111 4.350 0.000 0.000 0.193 231 E C 2.319 178.894 176.600 -0.041 0.000 0.994 231 E CA 1.537 57.907 56.400 -0.049 0.000 0.800 231 E CB -0.284 29.388 29.700 -0.046 0.000 0.752 231 E HN 0.655 nan 8.360 nan 0.000 0.447 232 K N 0.877 121.248 120.400 -0.047 0.000 2.211 232 K HA -0.171 4.149 4.320 0.000 0.000 0.204 232 K C 1.942 178.530 176.600 -0.019 0.000 1.047 232 K CA 0.965 57.232 56.287 -0.033 0.000 0.935 232 K CB 0.023 32.499 32.500 -0.041 0.000 0.728 232 K HN 0.117 nan 8.250 nan 0.000 0.452 233 L N 0.381 121.583 121.223 -0.035 0.000 2.202 233 L HA -0.031 4.309 4.340 0.000 0.000 0.205 233 L C 2.045 178.903 176.870 -0.021 0.000 1.083 233 L CA 0.357 55.182 54.840 -0.025 0.000 0.790 233 L CB -0.072 41.940 42.059 -0.077 0.000 0.942 233 L HN 0.162 nan 8.230 nan 0.000 0.452 234 L N -0.372 120.832 121.223 -0.033 0.000 2.549 234 L HA -0.119 4.221 4.340 0.000 0.000 0.229 234 L C 2.377 179.246 176.870 -0.001 0.000 1.158 234 L CA 0.444 55.270 54.840 -0.023 0.000 0.842 234 L CB -0.312 41.730 42.059 -0.028 0.000 0.952 234 L HN 0.283 nan 8.230 nan 0.000 0.452 235 E N 0.065 120.268 120.200 0.004 0.000 2.051 235 E HA -0.104 4.246 4.350 0.000 0.000 0.189 235 E C 0.755 177.373 176.600 0.030 0.000 0.979 235 E CA 0.143 56.550 56.400 0.012 0.000 0.803 235 E CB -0.062 29.642 29.700 0.007 0.000 0.761 235 E HN 0.290 nan 8.360 nan 0.000 0.451 236 E N 1.772 122.003 120.200 0.051 0.000 2.892 236 E HA -0.166 4.184 4.350 0.000 0.000 0.273 236 E C 0.128 176.775 176.600 0.078 0.000 0.921 236 E CA 0.386 56.838 56.400 0.087 0.000 0.968 236 E CB 0.373 30.181 29.700 0.180 0.000 0.941 236 E HN -0.027 nan 8.360 nan 0.000 0.492 237 D N 2.364 122.803 120.400 0.065 0.000 2.103 237 D HA -0.161 4.479 4.640 0.000 0.000 0.190 237 D C 0.091 176.434 176.300 0.071 0.000 0.997 237 D CA 1.342 55.372 54.000 0.051 0.000 0.833 237 D CB 0.047 40.867 40.800 0.034 0.000 0.961 237 D HN 0.374 nan 8.370 nan 0.000 0.447 238 E N 1.502 121.765 120.200 0.104 0.000 1.932 238 E HA 0.077 4.427 4.350 0.000 0.000 0.275 238 E C -0.502 176.223 176.600 0.208 0.000 1.159 238 E CA -0.036 56.451 56.400 0.146 0.000 0.905 238 E CB 0.231 30.024 29.700 0.155 0.000 1.059 238 E HN 0.227 nan 8.360 nan 0.000 0.400 239 K N 5.105 125.574 120.400 0.115 0.000 2.378 239 K HA 0.149 4.469 4.320 0.000 0.000 0.288 239 K C -2.004 174.600 176.600 0.008 0.000 1.057 239 K CA -1.378 54.943 56.287 0.057 0.000 0.971 239 K CB 0.488 33.003 32.500 0.025 0.000 0.975 239 K HN 0.285 nan 8.250 nan 0.000 0.475 240 P HA -0.051 nan 4.420 nan 0.000 0.268 240 P C 0.284 177.505 177.300 -0.132 0.000 1.208 240 P CA 0.122 63.055 63.100 -0.278 0.000 0.777 240 P CB 0.642 31.965 31.700 -0.628 0.000 0.875 241 T N -2.415 112.084 114.554 -0.091 0.000 3.085 241 T HA 0.574 4.924 4.350 0.000 0.000 0.264 241 T C 0.290 174.829 174.700 -0.268 0.000 1.019 241 T CA -0.206 61.859 62.100 -0.058 0.000 0.910 241 T CB -0.044 68.909 68.868 0.142 0.000 1.059 241 T HN 0.669 nan 8.240 nan 0.000 0.542 242 A N 0.649 123.285 122.820 -0.306 0.000 2.565 242 A HA 0.687 5.007 4.320 0.000 0.000 0.298 242 A C -1.892 175.583 177.584 -0.181 0.000 1.062 242 A CA -0.803 51.016 52.037 -0.363 0.000 0.723 242 A CB 0.942 19.517 19.000 -0.709 0.000 1.282 242 A HN 0.241 nan 8.150 nan 0.000 0.400 243 I N 1.548 122.054 120.570 -0.107 0.000 2.608 243 I HA 0.588 4.758 4.170 0.000 0.000 0.295 243 I C -0.901 175.272 176.117 0.094 0.000 1.049 243 I CA -0.455 60.826 61.300 -0.032 0.000 1.063 243 I CB 1.888 39.837 38.000 -0.085 0.000 1.248 243 I HN 0.578 nan 8.210 nan 0.000 0.424 244 F N 7.116 127.061 119.950 -0.008 0.000 2.388 244 F HA 0.693 5.220 4.527 0.000 0.000 0.358 244 F C -0.711 175.156 175.800 0.111 0.000 1.122 244 F CA -0.988 57.049 58.000 0.062 0.000 1.056 244 F CB 0.843 39.897 39.000 0.090 0.000 1.155 244 F HN 0.116 nan 8.300 nan 0.000 0.461 245 V N 5.937 125.646 119.914 -0.341 0.000 2.472 245 V HA 0.397 4.517 4.120 0.000 0.000 0.290 245 V C 1.080 176.804 176.094 -0.618 0.000 1.037 245 V CA -0.204 61.837 62.300 -0.432 0.000 0.908 245 V CB 1.239 32.914 31.823 -0.248 0.000 0.985 245 V HN 0.917 nan 8.190 nan 0.000 0.454 246 G N 2.579 111.044 108.800 -0.558 0.000 2.679 246 G HA2 0.214 4.174 3.960 0.000 0.000 0.212 246 G HA3 0.214 4.174 3.960 0.000 0.000 0.212 246 G C 0.563 175.348 174.900 -0.191 0.000 1.137 246 G CA 1.000 45.827 45.100 -0.455 0.000 0.787 246 G HN 0.879 nan 8.290 nan 0.000 0.534 247 T N -4.232 110.254 114.554 -0.112 0.000 2.889 247 T HA 0.345 4.695 4.350 0.000 0.000 0.315 247 T C -0.189 174.505 174.700 -0.011 0.000 1.291 247 T CA -0.555 61.539 62.100 -0.010 0.000 1.028 247 T CB 1.974 70.861 68.868 0.033 0.000 1.235 247 T HN -0.183 nan 8.240 nan 0.000 0.491 248 D N 0.738 121.149 120.400 0.017 0.000 2.178 248 D HA 0.019 4.659 4.640 0.000 0.000 0.201 248 D C 0.929 177.250 176.300 0.036 0.000 0.980 248 D CA 1.129 55.142 54.000 0.022 0.000 0.842 248 D CB 0.079 40.904 40.800 0.040 0.000 0.948 248 D HN 0.729 nan 8.370 nan 0.000 0.472 252 L N 1.321 122.517 121.223 -0.046 0.000 2.046 252 L HA 0.054 4.394 4.340 0.000 0.000 0.208 252 L C 2.626 179.438 176.870 -0.097 0.000 1.077 252 L CA 2.612 57.433 54.840 -0.031 0.000 0.747 252 L CB -0.948 41.235 42.059 0.207 0.000 0.896 252 L HN 0.523 nan 8.230 nan 0.000 0.432 253 G N -1.638 106.968 108.800 -0.323 0.000 2.448 253 G HA2 -0.140 3.820 3.960 0.000 0.000 0.219 253 G HA3 -0.140 3.820 3.960 0.000 0.000 0.219 253 G C 1.625 176.296 174.900 -0.380 0.000 1.127 253 G CA 0.950 45.554 45.100 -0.826 0.000 0.766 253 G HN 0.269 nan 8.290 nan 0.000 0.552 254 V N 0.775 120.541 119.914 -0.247 0.000 2.302 254 V HA -0.023 4.097 4.120 0.000 0.000 0.243 254 V C 2.712 178.727 176.094 -0.130 0.000 1.036 254 V CA 1.052 63.246 62.300 -0.176 0.000 1.020 254 V CB -0.317 31.410 31.823 -0.160 0.000 0.657 254 V HN 0.353 nan 8.190 nan 0.000 0.453 255 I N -0.504 119.981 120.570 -0.143 0.000 2.052 255 I HA -0.310 3.860 4.170 0.000 0.000 0.235 255 I C 2.619 178.715 176.117 -0.036 0.000 1.046 255 I CA 1.917 63.145 61.300 -0.120 0.000 1.308 255 I CB -0.759 37.123 38.000 -0.197 0.000 1.031 255 I HN 0.389 nan 8.210 nan 0.000 0.395 256 H N 0.622 119.695 119.070 0.006 0.000 2.321 256 H HA -0.161 4.395 4.556 0.000 0.000 0.295 256 H C 2.272 177.592 175.328 -0.013 0.000 1.102 256 H CA 1.605 57.669 56.048 0.027 0.000 1.266 256 H CB -1.201 28.628 29.762 0.112 0.000 1.363 256 H HN 0.442 nan 8.280 nan 0.000 0.492 257 G N -0.105 108.733 108.800 0.064 0.000 2.501 257 G HA2 -0.131 3.829 3.960 0.000 0.000 0.220 257 G HA3 -0.131 3.829 3.960 0.000 0.000 0.220 257 G C 1.771 176.666 174.900 -0.009 0.000 1.114 257 G CA 0.986 46.081 45.100 -0.008 0.000 0.757 257 G HN 0.570 nan 8.290 nan 0.000 0.559 258 A N -0.250 122.569 122.820 -0.001 0.000 2.063 258 A HA 0.192 4.512 4.320 0.000 0.000 0.211 258 A C 2.231 179.824 177.584 0.015 0.000 1.177 258 A CA 0.851 52.884 52.037 -0.007 0.000 0.759 258 A CB 0.001 18.987 19.000 -0.022 0.000 0.857 258 A HN 0.393 nan 8.150 nan 0.000 0.468 259 Q N 0.030 119.856 119.800 0.044 0.000 2.230 259 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 259 Q C 0.801 176.823 176.000 0.037 0.000 0.963 259 Q CA 1.158 56.993 55.803 0.053 0.000 0.866 259 Q CB -0.166 28.633 28.738 0.100 0.000 0.931 259 Q HN 0.496 nan 8.270 nan 0.000 0.452 260 D N 0.946 121.367 120.400 0.036 0.000 2.178 260 D HA -0.100 4.540 4.640 0.000 0.000 0.201 260 D C 1.311 177.617 176.300 0.010 0.000 0.980 260 D CA 1.003 55.014 54.000 0.020 0.000 0.842 260 D CB -0.003 40.807 40.800 0.017 0.000 0.948 260 D HN 0.152 nan 8.370 nan 0.000 0.472 261 R N -0.589 119.915 120.500 0.007 0.000 2.320 261 R HA 0.201 4.541 4.340 0.000 0.000 0.211 261 R C 1.232 177.535 176.300 0.006 0.000 0.931 261 R CA 0.483 56.585 56.100 0.003 0.000 1.071 261 R CB 0.478 30.776 30.300 -0.004 0.000 1.025 261 R HN 0.145 nan 8.270 nan 0.000 0.495 262 G N 1.166 109.973 108.800 0.011 0.000 2.205 262 G HA2 -0.291 3.669 3.960 0.000 0.000 0.261 262 G HA3 -0.291 3.669 3.960 0.000 0.000 0.261 262 G C 0.274 175.182 174.900 0.013 0.000 0.980 262 G CA -0.061 45.046 45.100 0.012 0.000 0.632 262 G HN 0.187 nan 8.290 nan 0.000 0.533 263 L N 0.634 121.863 121.223 0.011 0.000 2.467 263 L HA 0.322 4.662 4.340 0.000 0.000 0.270 263 L C 0.728 177.607 176.870 0.014 0.000 1.205 263 L CA -0.341 54.505 54.840 0.009 0.000 0.828 263 L CB 0.475 42.535 42.059 0.001 0.000 1.101 263 L HN 0.293 nan 8.230 nan 0.000 0.479 264 N N 1.050 119.759 118.700 0.016 0.000 2.372 264 N HA 0.284 5.025 4.740 0.000 0.000 0.285 264 N C -1.361 174.160 175.510 0.018 0.000 1.008 264 N CA -0.399 52.663 53.050 0.020 0.000 0.880 264 N CB 2.002 40.502 38.487 0.023 0.000 1.239 264 N HN 0.240 nan 8.380 nan 0.000 0.484 265 V N 6.003 125.927 119.914 0.017 0.000 2.432 265 V HA 0.346 4.467 4.120 0.000 0.000 0.275 265 V C -1.200 174.907 176.094 0.022 0.000 1.043 265 V CA -1.151 61.156 62.300 0.012 0.000 0.925 265 V CB 1.624 33.446 31.823 -0.001 0.000 0.985 265 V HN 0.656 nan 8.190 nan 0.000 0.466 266 P HA 0.096 nan 4.420 nan 0.000 0.267 266 P C 0.593 177.921 177.300 0.046 0.000 1.289 266 P CA 0.081 63.201 63.100 0.034 0.000 0.866 266 P CB 0.445 32.173 31.700 0.047 0.000 1.309 267 N N 0.856 119.581 118.700 0.040 0.000 2.443 267 N HA -0.091 4.650 4.740 0.000 0.000 0.184 267 N C 0.572 176.108 175.510 0.043 0.000 1.037 267 N CA 1.170 54.246 53.050 0.043 0.000 0.896 267 N CB -0.004 38.504 38.487 0.034 0.000 0.959 267 N HN 0.283 nan 8.380 nan 0.000 0.442 268 D N -0.664 119.757 120.400 0.034 0.000 2.502 268 D HA 0.165 4.805 4.640 0.000 0.000 0.232 268 D C -0.316 175.994 176.300 0.016 0.000 1.137 268 D CA -0.071 53.946 54.000 0.028 0.000 0.827 268 D CB 1.129 41.940 40.800 0.018 0.000 1.141 268 D HN 0.012 nan 8.370 nan 0.000 0.517 269 L N 1.401 122.627 121.223 0.005 0.000 2.614 269 L HA 0.294 4.634 4.340 0.000 0.000 0.264 269 L C -1.525 175.319 176.870 -0.043 0.000 0.940 269 L CA -0.281 54.539 54.840 -0.034 0.000 0.903 269 L CB 2.026 44.060 42.059 -0.041 0.000 1.306 269 L HN -0.264 nan 8.230 nan 0.000 0.410 270 E N 5.911 126.053 120.200 -0.096 0.000 2.166 270 E HA 0.621 4.971 4.350 0.000 0.000 0.275 270 E C -0.806 175.735 176.600 -0.099 0.000 0.941 270 E CA -0.753 55.598 56.400 -0.081 0.000 0.784 270 E CB 2.416 32.073 29.700 -0.070 0.000 1.115 270 E HN 0.525 nan 8.360 nan 0.000 0.399 271 I N 0.846 121.384 120.570 -0.053 0.000 2.647 271 I HA 0.503 4.673 4.170 0.000 0.000 0.295 271 I C -1.203 174.909 176.117 -0.008 0.000 1.078 271 I CA -1.004 60.275 61.300 -0.035 0.000 1.048 271 I CB 1.420 39.390 38.000 -0.050 0.000 1.239 271 I HN 0.382 nan 8.210 nan 0.000 0.421 272 I N 4.720 125.325 120.570 0.058 0.000 2.474 272 I HA 0.635 4.805 4.170 0.000 0.000 0.294 272 I C 0.812 177.010 176.117 0.134 0.000 1.005 272 I CA -0.187 61.167 61.300 0.091 0.000 1.113 272 I CB 1.399 39.496 38.000 0.163 0.000 1.289 272 I HN 0.865 nan 8.210 nan 0.000 0.436 273 G N 4.224 113.068 108.800 0.074 0.000 2.606 273 G HA2 0.630 4.590 3.960 0.000 0.000 0.262 273 G HA3 0.630 4.590 3.960 0.000 0.000 0.262 273 G C -1.675 173.328 174.900 0.172 0.000 1.394 273 G CA -0.250 44.881 45.100 0.052 0.000 1.044 273 G HN 0.419 nan 8.290 nan 0.000 0.553 274 F N -1.047 118.873 119.950 -0.050 0.000 2.622 274 F HA 0.446 4.973 4.527 0.000 0.000 0.318 274 F C -0.477 175.283 175.800 -0.066 0.000 1.135 274 F CA -0.491 57.499 58.000 -0.016 0.000 1.015 274 F CB 2.043 41.005 39.000 -0.062 0.000 1.275 274 F HN 0.563 nan 8.300 nan 0.000 0.457 275 D N 1.855 121.960 120.400 -0.493 0.000 2.183 275 D HA -0.200 4.440 4.640 0.000 0.000 0.166 275 D C 0.034 176.297 176.300 -0.062 0.000 0.927 275 D CA 1.272 55.106 54.000 -0.277 0.000 0.984 275 D CB -1.091 39.577 40.800 -0.220 0.000 1.093 275 D HN 0.677 nan 8.370 nan 0.000 0.521 276 N N 0.621 119.283 118.700 -0.063 0.000 2.678 276 N HA -0.225 4.515 4.740 0.000 0.000 0.268 276 N C 0.041 175.588 175.510 0.062 0.000 1.010 276 N CA 1.635 54.685 53.050 0.000 0.000 0.784 276 N CB -0.553 37.929 38.487 -0.008 0.000 0.905 276 N HN 0.641 nan 8.380 nan 0.000 0.552 277 T N -2.469 112.139 114.554 0.090 0.000 2.994 277 T HA 0.277 4.627 4.350 0.000 0.000 0.322 277 T C 1.347 176.088 174.700 0.069 0.000 1.199 277 T CA 0.047 62.216 62.100 0.115 0.000 0.945 277 T CB 0.608 69.573 68.868 0.161 0.000 1.754 277 T HN 0.345 nan 8.240 nan 0.000 0.571 278 R N -0.529 120.009 120.500 0.062 0.000 2.073 278 R HA 0.158 4.498 4.340 0.000 0.000 0.229 278 R C 2.484 178.808 176.300 0.040 0.000 1.120 278 R CA 0.881 57.006 56.100 0.043 0.000 0.967 278 R CB -0.782 29.539 30.300 0.036 0.000 0.862 278 R HN 0.623 nan 8.270 nan 0.000 0.436 279 L N 0.138 121.388 121.223 0.046 0.000 2.191 279 L HA -0.160 4.180 4.340 0.000 0.000 0.212 279 L C 2.202 179.090 176.870 0.031 0.000 1.103 279 L CA 0.958 55.822 54.840 0.040 0.000 0.769 279 L CB -0.407 41.681 42.059 0.048 0.000 0.908 279 L HN 0.210 nan 8.230 nan 0.000 0.438 280 S N -0.574 115.144 115.700 0.030 0.000 2.407 280 S HA -0.145 4.325 4.470 0.000 0.000 0.235 280 S C 1.151 175.762 174.600 0.018 0.000 1.036 280 S CA 1.683 59.894 58.200 0.019 0.000 1.013 280 S CB -0.430 62.782 63.200 0.020 0.000 0.820 280 S HN 0.699 nan 8.310 nan 0.000 0.476 284 R N 2.762 123.308 120.500 0.077 0.000 2.437 284 R HA 0.677 5.017 4.340 0.000 0.000 0.310 284 R C -2.803 173.532 176.300 0.058 0.000 0.955 284 R CA -1.793 54.343 56.100 0.061 0.000 0.851 284 R CB 2.333 32.676 30.300 0.071 0.000 1.161 284 R HN 0.743 nan 8.270 nan 0.000 0.446 285 P HA 0.058 nan 4.420 nan 0.000 0.271 285 P C -0.534 176.774 177.300 0.013 0.000 1.218 285 P CA -0.345 62.770 63.100 0.024 0.000 0.780 285 P CB 0.840 32.553 31.700 0.021 0.000 0.901 286 Q N 1.132 120.944 119.800 0.021 0.000 2.247 286 Q HA 0.030 4.371 4.340 0.000 0.000 0.288 286 Q C 0.265 176.269 176.000 0.007 0.000 1.079 286 Q CA -0.157 55.657 55.803 0.017 0.000 0.932 286 Q CB 0.224 28.978 28.738 0.026 0.000 1.133 286 Q HN 0.384 nan 8.270 nan 0.000 0.377 287 L N 3.008 124.228 121.223 -0.005 0.000 2.506 287 L HA -0.004 4.336 4.340 0.000 0.000 0.281 287 L C -0.064 176.793 176.870 -0.020 0.000 1.228 287 L CA 1.122 55.951 54.840 -0.018 0.000 0.850 287 L CB 0.842 42.888 42.059 -0.021 0.000 1.110 287 L HN 0.457 nan 8.230 nan 0.000 0.496 288 T N 4.272 118.798 114.554 -0.046 0.000 2.770 288 T HA 0.405 4.755 4.350 0.000 0.000 0.297 288 T C -0.301 174.341 174.700 -0.097 0.000 0.997 288 T CA -0.188 61.852 62.100 -0.100 0.000 0.949 288 T CB 0.692 69.451 68.868 -0.182 0.000 0.941 288 T HN 0.714 nan 8.240 nan 0.000 0.457 289 S N 2.192 117.845 115.700 -0.079 0.000 2.689 289 S HA 0.717 5.187 4.470 0.000 0.000 0.306 289 S C -0.461 174.096 174.600 -0.072 0.000 1.104 289 S CA -0.601 57.569 58.200 -0.050 0.000 0.973 289 S CB 1.202 64.382 63.200 -0.033 0.000 1.121 289 S HN 0.406 nan 8.310 nan 0.000 0.523 290 V N 3.165 123.028 119.914 -0.084 0.000 2.364 290 V HA 0.338 4.459 4.120 0.000 0.000 0.272 290 V C -0.243 175.701 176.094 -0.251 0.000 1.036 290 V CA -0.489 61.730 62.300 -0.135 0.000 0.880 290 V CB 1.205 32.935 31.823 -0.156 0.000 0.991 290 V HN 0.695 nan 8.190 nan 0.000 0.460 291 V N 6.044 125.896 119.914 -0.103 0.000 2.637 291 V HA 0.171 4.291 4.120 0.000 0.000 0.296 291 V C 0.337 176.377 176.094 -0.090 0.000 1.046 291 V CA -0.130 62.126 62.300 -0.072 0.000 1.066 291 V CB 0.993 32.824 31.823 0.012 0.000 0.968 291 V HN 0.814 nan 8.190 nan 0.000 0.483 292 Q N 5.818 125.581 119.800 -0.062 0.000 2.368 292 Q HA 0.367 4.707 4.340 0.000 0.000 0.263 292 Q C -2.142 173.910 176.000 0.085 0.000 1.009 292 Q CA -1.613 54.195 55.803 0.009 0.000 0.818 292 Q CB 2.381 31.160 28.738 0.068 0.000 1.239 292 Q HN 0.605 nan 8.270 nan 0.000 0.464 296 D N 1.658 122.110 120.400 0.085 0.000 2.183 296 D HA -0.040 4.600 4.640 0.000 0.000 0.203 296 D C 2.063 178.344 176.300 -0.032 0.000 0.969 296 D CA 1.535 55.552 54.000 0.029 0.000 0.842 296 D CB 0.239 41.121 40.800 0.137 0.000 0.957 296 D HN 0.380 nan 8.370 nan 0.000 0.484 297 I N 0.991 121.559 120.570 -0.004 0.000 2.361 297 I HA -0.130 4.040 4.170 0.000 0.000 0.251 297 I C 2.390 178.487 176.117 -0.033 0.000 1.133 297 I CA 1.108 62.415 61.300 0.012 0.000 1.413 297 I CB -1.121 36.913 38.000 0.056 0.000 1.073 297 I HN -0.016 nan 8.210 nan 0.000 0.424 298 G N 0.040 108.775 108.800 -0.108 0.000 2.492 298 G HA2 0.058 4.018 3.960 0.000 0.000 0.214 298 G HA3 0.058 4.018 3.960 0.000 0.000 0.214 298 G C 1.853 176.656 174.900 -0.161 0.000 1.147 298 G CA 0.670 45.691 45.100 -0.131 0.000 0.809 298 G HN 0.441 nan 8.290 nan 0.000 0.533 299 A N 0.610 123.262 122.820 -0.279 0.000 1.841 299 A HA 0.103 4.423 4.320 0.000 0.000 0.214 299 A C 2.520 180.086 177.584 -0.029 0.000 1.195 299 A CA 1.686 53.612 52.037 -0.186 0.000 0.611 299 A CB -0.869 17.957 19.000 -0.290 0.000 0.835 299 A HN 0.218 nan 8.150 nan 0.000 0.443 300 V N 0.424 120.327 119.914 -0.019 0.000 2.453 300 V HA -0.183 3.937 4.120 0.000 0.000 0.252 300 V C 1.962 178.078 176.094 0.037 0.000 1.068 300 V CA 1.119 63.438 62.300 0.031 0.000 1.070 300 V CB -1.730 30.114 31.823 0.036 0.000 0.664 300 V HN 0.662 nan 8.190 nan 0.000 0.461 304 L N 1.375 122.673 121.223 0.124 0.000 2.095 304 L HA 0.048 4.388 4.340 0.000 0.000 0.204 304 L C 2.012 179.037 176.870 0.258 0.000 1.080 304 L CA 1.138 56.085 54.840 0.178 0.000 0.759 304 L CB -0.023 42.140 42.059 0.173 0.000 0.914 304 L HN 0.200 nan 8.230 nan 0.000 0.439 305 L N -0.276 121.037 121.223 0.149 0.000 1.994 305 L HA -0.193 4.147 4.340 0.000 0.000 0.208 305 L C 2.336 179.280 176.870 0.123 0.000 1.071 305 L CA 2.443 57.353 54.840 0.117 0.000 0.745 305 L CB -1.018 41.028 42.059 -0.021 0.000 0.892 305 L HN 0.262 nan 8.230 nan 0.000 0.431 306 T N 0.055 114.654 114.554 0.075 0.000 2.536 306 T HA -0.337 4.013 4.350 0.000 0.000 0.263 306 T C 1.848 176.620 174.700 0.120 0.000 1.115 306 T CA 2.374 64.546 62.100 0.119 0.000 1.180 306 T CB -0.296 68.713 68.868 0.235 0.000 0.864 306 T HN 0.356 nan 8.240 nan 0.000 0.419 307 K N -0.306 120.158 120.400 0.107 0.000 2.071 307 K HA -0.153 4.167 4.320 0.000 0.000 0.217 307 K C 1.097 177.674 176.600 -0.038 0.000 1.054 307 K CA 1.407 57.702 56.287 0.013 0.000 0.937 307 K CB -0.475 31.991 32.500 -0.057 0.000 0.719 307 K HN 0.382 nan 8.250 nan 0.000 0.454 311 K N 1.102 121.504 120.400 0.003 0.000 3.278 311 K HA -0.233 4.087 4.320 0.000 0.000 0.270 311 K C -0.274 176.294 176.600 -0.052 0.000 0.955 311 K CA 0.969 57.246 56.287 -0.017 0.000 0.723 311 K CB -0.852 31.648 32.500 -0.000 0.000 1.382 311 K HN 0.437 nan 8.250 nan 0.000 0.461 312 E N -0.209 119.932 120.200 -0.099 0.000 2.222 312 E HA 0.317 4.667 4.350 0.000 0.000 0.267 312 E C -0.683 175.795 176.600 -0.203 0.000 0.963 312 E CA -0.666 55.668 56.400 -0.110 0.000 0.837 312 E CB 1.440 31.088 29.700 -0.085 0.000 1.183 312 E HN 0.096 nan 8.360 nan 0.000 0.403 313 T N 1.792 116.250 114.554 -0.159 0.000 2.771 313 T HA 0.319 4.669 4.350 0.000 0.000 0.281 313 T C -0.614 173.980 174.700 -0.177 0.000 0.982 313 T CA -0.676 61.310 62.100 -0.191 0.000 0.978 313 T CB 0.809 69.617 68.868 -0.100 0.000 0.930 313 T HN 0.352 nan 8.240 nan 0.000 0.447 314 V N 1.941 121.709 119.914 -0.243 0.000 2.686 314 V HA 0.423 4.543 4.120 0.000 0.000 0.295 314 V C 0.862 176.928 176.094 -0.046 0.000 1.057 314 V CA -0.418 61.801 62.300 -0.134 0.000 1.012 314 V CB 1.122 32.868 31.823 -0.129 0.000 1.006 314 V HN 0.761 nan 8.190 nan 0.000 0.477 315 D N 2.948 123.340 120.400 -0.013 0.000 2.081 315 D HA -0.069 4.571 4.640 0.000 0.000 0.194 315 D C 1.099 177.414 176.300 0.026 0.000 0.986 315 D CA 2.173 56.176 54.000 0.006 0.000 0.837 315 D CB -0.102 40.704 40.800 0.010 0.000 0.985 315 D HN 0.834 nan 8.370 nan 0.000 0.448 316 S N -0.112 115.612 115.700 0.040 0.000 2.448 316 S HA 0.361 4.831 4.470 0.000 0.000 0.320 316 S C 0.661 175.313 174.600 0.086 0.000 1.071 316 S CA -0.716 57.517 58.200 0.055 0.000 1.113 316 S CB 2.404 65.632 63.200 0.047 0.000 0.972 316 S HN 0.054 nan 8.310 nan 0.000 0.465 317 S N 3.474 119.238 115.700 0.105 0.000 2.361 317 S HA -0.058 4.412 4.470 0.000 0.000 0.214 317 S C 1.078 175.745 174.600 0.111 0.000 1.034 317 S CA 0.688 58.977 58.200 0.149 0.000 1.025 317 S CB -0.422 62.861 63.200 0.139 0.000 0.996 317 S HN 0.885 nan 8.310 nan 0.000 0.422 318 I N 3.198 123.817 120.570 0.080 0.000 2.496 318 I HA 0.455 4.625 4.170 0.000 0.000 0.285 318 I C -1.133 175.020 176.117 0.061 0.000 1.080 318 I CA -0.113 61.227 61.300 0.067 0.000 1.404 318 I CB 0.826 38.862 38.000 0.060 0.000 1.403 318 I HN 0.158 nan 8.210 nan 0.000 0.539 319 V N 7.208 127.157 119.914 0.059 0.000 2.823 319 V HA 0.455 4.575 4.120 0.000 0.000 0.312 319 V C -0.336 175.783 176.094 0.042 0.000 1.072 319 V CA -0.779 61.551 62.300 0.050 0.000 0.937 319 V CB 1.998 33.853 31.823 0.054 0.000 1.013 319 V HN 0.752 nan 8.190 nan 0.000 0.430 320 Q N 2.923 122.743 119.800 0.032 0.000 2.340 320 Q HA 0.677 5.017 4.340 0.000 0.000 0.268 320 Q C -1.426 174.586 176.000 0.019 0.000 1.031 320 Q CA -0.601 55.214 55.803 0.021 0.000 0.804 320 Q CB 2.761 31.509 28.738 0.018 0.000 1.286 320 Q HN 0.583 nan 8.270 nan 0.000 0.448 321 L N 3.345 124.578 121.223 0.017 0.000 2.352 321 L HA 0.602 4.942 4.340 0.000 0.000 0.269 321 L C -2.037 174.838 176.870 0.009 0.000 1.034 321 L CA -2.113 52.738 54.840 0.019 0.000 0.806 321 L CB 0.951 43.028 42.059 0.031 0.000 1.244 321 L HN 0.398 nan 8.230 nan 0.000 0.447 322 P HA 0.147 nan 4.420 nan 0.000 0.278 322 P C -1.507 175.757 177.300 -0.060 0.000 1.238 322 P CA -0.151 62.900 63.100 -0.081 0.000 0.794 322 P CB 0.679 32.320 31.700 -0.098 0.000 0.955 323 H N 1.745 120.812 119.070 -0.005 0.000 2.492 323 H HA 0.612 5.168 4.556 0.000 0.000 0.345 323 H C -0.588 174.750 175.328 0.016 0.000 1.136 323 H CA -0.918 55.123 56.048 -0.011 0.000 1.202 323 H CB 2.267 32.018 29.762 -0.018 0.000 1.524 323 H HN 0.402 nan 8.280 nan 0.000 0.506 324 R N 3.245 123.807 120.500 0.104 0.000 2.744 324 R HA 0.417 4.757 4.340 0.000 0.000 0.279 324 R C -1.405 174.984 176.300 0.148 0.000 0.977 324 R CA -0.857 55.305 56.100 0.103 0.000 0.906 324 R CB 1.958 32.292 30.300 0.057 0.000 1.197 324 R HN 0.753 nan 8.270 nan 0.000 0.463 325 I N 2.491 123.188 120.570 0.211 0.000 2.336 325 I HA 0.182 4.352 4.170 0.000 0.000 0.292 325 I C -0.022 176.244 176.117 0.248 0.000 0.991 325 I CA -0.727 60.678 61.300 0.175 0.000 1.227 325 I CB 1.734 39.832 38.000 0.165 0.000 1.366 325 I HN 0.511 nan 8.210 nan 0.000 0.466 326 E N 6.279 126.544 120.200 0.109 0.000 2.152 326 E HA 0.291 4.641 4.350 0.000 0.000 0.285 326 E C -1.458 175.205 176.600 0.104 0.000 1.043 326 E CA -0.190 56.300 56.400 0.151 0.000 0.839 326 E CB 0.408 30.151 29.700 0.071 0.000 1.069 326 E HN 0.180 nan 8.360 nan 0.000 0.399 327 F N 4.701 124.672 119.950 0.034 0.000 2.405 327 F HA 0.448 4.975 4.527 0.000 0.000 0.355 327 F C 1.103 176.922 175.800 0.032 0.000 1.121 327 F CA -0.347 57.675 58.000 0.037 0.000 1.112 327 F CB 0.895 39.917 39.000 0.035 0.000 1.126 327 F HN 0.422 nan 8.300 nan 0.000 0.481 328 R N 1.413 121.979 120.500 0.110 0.000 3.066 328 R HA 0.337 4.677 4.340 0.000 0.000 0.143 328 R C 0.284 176.632 176.300 0.080 0.000 1.187 328 R CA -0.624 55.528 56.100 0.087 0.000 0.722 328 R CB 0.190 30.516 30.300 0.044 0.000 1.366 328 R HN 0.273 nan 8.270 nan 0.000 0.421 329 Q N 0.361 120.191 119.800 0.051 0.000 2.282 329 Q HA 0.084 4.424 4.340 0.000 0.000 0.206 329 Q C 1.404 177.424 176.000 0.034 0.000 0.878 329 Q CA 0.371 56.203 55.803 0.049 0.000 0.944 329 Q CB 0.671 29.435 28.738 0.043 0.000 1.100 329 Q HN 0.556 nan 8.270 nan 0.000 0.509 330 S N -1.482 114.226 115.700 0.014 0.000 2.481 330 S HA 0.014 4.485 4.470 0.000 0.000 0.231 330 S C 1.031 175.633 174.600 0.004 0.000 0.996 330 S CA 0.528 58.727 58.200 -0.002 0.000 0.942 330 S CB 0.010 63.196 63.200 -0.023 0.000 0.768 330 S HN 0.201 nan 8.310 nan 0.000 0.520 331 T N 1.194 115.760 114.554 0.020 0.000 2.888 331 T HA 0.426 4.776 4.350 0.000 0.000 0.284 331 T C -0.365 174.392 174.700 0.096 0.000 1.017 331 T CA -0.854 61.275 62.100 0.049 0.000 1.022 331 T CB 1.159 70.038 68.868 0.018 0.000 1.013 331 T HN 0.281 nan 8.240 nan 0.000 0.465 332 K N 0.000 120.471 120.400 0.118 0.000 2.780 332 K HA 0.000 4.320 4.320 0.000 0.000 0.191 332 K CA 0.000 56.353 56.287 0.110 0.000 0.838 332 K CB 0.000 32.563 32.500 0.106 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543