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 3otp_1_F DATA FIRST_RESID 11 DATA SEQUENCE QMPSLAPMLE KVMPSVVSIN VEXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XQKFMALGSG VIIDADKGYV VTNNHVVDNA DATA SEQUENCE TVIKVQLSDG RKFDAKMVGK DPRSDIALIQ IQNPKNLTAI KMADSDALRV DATA SEQUENCE GDYTVAIGNP FGLGETVTSG IVSALGRSGL NAENYENFIQ TDAAINRGNA DATA SEQUENCE GGALVNLNGE LIGINTAILA PDGGNIGIGF AIPSNMVKNL TSQMVEYGQV DATA SEQUENCE KRGELGIMGT ELNSELAKAM KVDAQRGAFV SQVLPNSSAA KAGIKAGDVI DATA SEQUENCE TSLNGKPISS FAALRAQVGT MPVGSKLTLG LLRDGKQVNV NLELQQSXXX DATA SEQUENCE XXXXXXXFNG IEGAEMSNKG KDQGVVVNNV KTGTPAAQIX LKKGDVIIGA DATA SEQUENCE NQQAVKNIAE LRKVLDSKPS VLALNIQRGD STIYLLMQ 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.994 176.000 -0.010 0.000 1.003 11 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 11 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 12 M N 4.062 123.655 119.600 -0.011 0.000 2.472 12 M HA 0.652 5.132 4.480 -0.000 0.000 0.331 12 M C -1.928 174.361 176.300 -0.019 0.000 1.170 12 M CA -1.868 53.423 55.300 -0.015 0.000 1.009 12 M CB 1.324 33.916 32.600 -0.013 0.000 1.672 12 M HN 0.488 nan 8.290 nan 0.000 0.453 13 P HA 0.268 nan 4.420 nan 0.000 0.271 13 P C -1.143 176.136 177.300 -0.035 0.000 1.216 13 P CA -0.253 62.827 63.100 -0.035 0.000 0.776 13 P CB 0.836 32.508 31.700 -0.047 0.000 0.881 14 S N 1.089 116.768 115.700 -0.035 0.000 2.537 14 S HA 0.301 4.771 4.470 -0.000 0.000 0.271 14 S C 0.315 174.897 174.600 -0.030 0.000 1.148 14 S CA -0.693 57.489 58.200 -0.030 0.000 0.868 14 S CB 0.594 63.782 63.200 -0.020 0.000 1.115 14 S HN 0.280 nan 8.310 nan 0.000 0.461 15 L N 3.136 124.342 121.223 -0.028 0.000 2.418 15 L HA 0.200 4.540 4.340 -0.000 0.000 0.218 15 L C 2.699 179.563 176.870 -0.011 0.000 1.125 15 L CA 0.886 55.713 54.840 -0.022 0.000 0.835 15 L CB -0.691 41.356 42.059 -0.019 0.000 0.953 15 L HN 0.849 nan 8.230 nan 0.000 0.454 16 A N 1.450 124.264 122.820 -0.010 0.000 1.903 16 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 16 A C -0.017 177.565 177.584 -0.004 0.000 1.191 16 A CA 2.000 54.034 52.037 -0.005 0.000 0.638 16 A CB -1.816 17.181 19.000 -0.005 0.000 0.823 16 A HN 0.272 nan 8.150 nan 0.000 0.451 17 P HA -0.214 nan 4.420 nan 0.000 0.215 17 P C 1.877 179.176 177.300 -0.002 0.000 1.157 17 P CA 1.596 64.693 63.100 -0.004 0.000 0.874 17 P CB -0.234 31.462 31.700 -0.007 0.000 0.790 18 M N -1.122 118.477 119.600 -0.003 0.000 2.156 18 M HA -0.089 4.391 4.480 -0.000 0.000 0.264 18 M C 1.900 178.202 176.300 0.003 0.000 1.067 18 M CA 1.771 57.072 55.300 0.000 0.000 1.131 18 M CB -1.081 31.519 32.600 -0.001 0.000 1.368 18 M HN -0.082 nan 8.290 nan 0.000 0.416 19 L N 0.583 121.807 121.223 0.003 0.000 2.056 19 L HA -0.213 4.127 4.340 -0.000 0.000 0.207 19 L C 2.414 179.288 176.870 0.007 0.000 1.078 19 L CA 1.764 56.607 54.840 0.006 0.000 0.749 19 L CB -0.875 41.188 42.059 0.006 0.000 0.901 19 L HN 0.433 nan 8.230 nan 0.000 0.433 20 E N 0.636 120.839 120.200 0.005 0.000 2.267 20 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 20 E C 1.818 178.422 176.600 0.006 0.000 0.998 20 E CA 1.218 57.622 56.400 0.006 0.000 0.830 20 E CB -0.121 29.582 29.700 0.004 0.000 0.751 20 E HN 0.482 nan 8.360 nan 0.000 0.491 21 K N 0.340 120.743 120.400 0.005 0.000 2.211 21 K HA 0.054 4.373 4.320 -0.000 0.000 0.201 21 K C 2.016 178.619 176.600 0.006 0.000 1.052 21 K CA 0.758 57.048 56.287 0.005 0.000 0.973 21 K CB 0.464 32.967 32.500 0.004 0.000 0.766 21 K HN -0.009 nan 8.250 nan 0.000 0.466 22 V N 1.317 121.236 119.914 0.007 0.000 2.426 22 V HA -0.113 4.007 4.120 -0.000 0.000 0.242 22 V C 2.104 178.203 176.094 0.010 0.000 1.036 22 V CA 1.066 63.371 62.300 0.009 0.000 1.044 22 V CB -0.280 31.549 31.823 0.010 0.000 0.688 22 V HN 0.265 nan 8.190 nan 0.000 0.462 23 M N 0.079 119.685 119.600 0.011 0.000 2.124 23 M HA -0.236 4.244 4.480 -0.000 0.000 0.253 23 M C -0.177 176.131 176.300 0.013 0.000 1.077 23 M CA 2.538 57.846 55.300 0.013 0.000 1.085 23 M CB -1.804 30.804 32.600 0.014 0.000 1.320 23 M HN 0.273 nan 8.290 nan 0.000 0.404 24 P HA -0.138 nan 4.420 nan 0.000 0.218 24 P C 1.518 178.821 177.300 0.005 0.000 1.146 24 P CA 1.401 64.508 63.100 0.011 0.000 0.813 24 P CB -0.097 31.608 31.700 0.009 0.000 0.778 25 S N -1.259 114.443 115.700 0.004 0.000 2.481 25 S HA -0.004 4.466 4.470 -0.000 0.000 0.231 25 S C 0.720 175.321 174.600 0.002 0.000 0.996 25 S CA 0.206 58.406 58.200 -0.000 0.000 0.942 25 S CB -0.481 62.720 63.200 0.002 0.000 0.768 25 S HN -0.173 nan 8.310 nan 0.000 0.520 26 V N 3.352 123.270 119.914 0.008 0.000 2.407 26 V HA 0.515 4.635 4.120 -0.000 0.000 0.278 26 V C 0.182 176.284 176.094 0.014 0.000 1.037 26 V CA -0.573 61.734 62.300 0.011 0.000 0.900 26 V CB 1.109 32.940 31.823 0.014 0.000 0.983 26 V HN 0.305 nan 8.190 nan 0.000 0.459 27 V N 2.569 122.491 119.914 0.013 0.000 3.096 27 V HA 0.940 5.060 4.120 -0.000 0.000 0.319 27 V C -0.049 176.058 176.094 0.022 0.000 1.103 27 V CA -0.632 61.681 62.300 0.021 0.000 1.016 27 V CB 2.290 34.123 31.823 0.017 0.000 1.090 27 V HN 0.862 nan 8.190 nan 0.000 0.449 28 S N 1.608 117.326 115.700 0.030 0.000 2.482 28 S HA 0.789 5.259 4.470 -0.000 0.000 0.303 28 S C -0.658 173.960 174.600 0.030 0.000 1.091 28 S CA -0.667 57.549 58.200 0.026 0.000 1.057 28 S CB 1.170 64.387 63.200 0.029 0.000 1.031 28 S HN 0.757 nan 8.310 nan 0.000 0.485 29 I N 2.846 123.429 120.570 0.022 0.000 2.377 29 I HA 0.383 4.553 4.170 -0.000 0.000 0.293 29 I C -0.365 175.768 176.117 0.025 0.000 0.987 29 I CA -0.737 60.578 61.300 0.024 0.000 1.185 29 I CB 1.235 39.244 38.000 0.015 0.000 1.341 29 I HN 0.595 nan 8.210 nan 0.000 0.455 30 N N 5.449 124.166 118.700 0.028 0.000 2.362 30 N HA 0.585 5.325 4.740 -0.000 0.000 0.298 30 N C -1.075 174.444 175.510 0.015 0.000 1.048 30 N CA -0.356 52.708 53.050 0.024 0.000 0.858 30 N CB 2.983 41.483 38.487 0.021 0.000 1.218 30 N HN 0.194 nan 8.380 nan 0.000 0.488 31 V N 1.468 121.389 119.914 0.012 0.000 2.876 31 V HA 0.437 4.557 4.120 -0.000 0.000 0.312 31 V C -0.154 175.888 176.094 -0.087 0.000 1.085 31 V CA -0.692 61.601 62.300 -0.012 0.000 0.945 31 V CB 2.650 34.496 31.823 0.038 0.000 1.017 31 V HN 0.606 nan 8.190 nan 0.000 0.428 83 K N 0.997 121.449 120.400 0.087 0.000 2.174 83 K HA 0.997 5.317 4.320 -0.000 0.000 0.275 83 K C -0.177 176.503 176.600 0.132 0.000 1.015 83 K CA 0.164 56.483 56.287 0.052 0.000 0.933 83 K CB 0.440 32.932 32.500 -0.013 0.000 1.025 83 K HN 1.647 nan 8.250 nan 0.000 0.463 84 F N -1.221 118.740 119.950 0.018 0.000 2.629 84 F HA 0.829 5.356 4.527 -0.000 0.000 0.316 84 F C -0.556 175.256 175.800 0.021 0.000 1.081 84 F CA -1.678 56.334 58.000 0.020 0.000 0.954 84 F CB 1.756 40.770 39.000 0.022 0.000 1.337 84 F HN 0.365 nan 8.300 nan 0.000 0.474 85 M N 2.601 122.321 119.600 0.200 0.000 2.393 85 M HA 0.782 5.262 4.480 -0.000 0.000 0.299 85 M C -1.010 175.426 176.300 0.226 0.000 1.103 85 M CA -0.824 54.533 55.300 0.094 0.000 0.910 85 M CB 2.221 34.845 32.600 0.041 0.000 1.659 85 M HN 0.997 nan 8.290 nan 0.000 0.445 86 A N 2.994 125.928 122.820 0.191 0.000 2.527 86 A HA 1.026 5.346 4.320 -0.000 0.000 0.293 86 A C -1.696 175.948 177.584 0.098 0.000 1.117 86 A CA -0.709 51.435 52.037 0.179 0.000 0.723 86 A CB 1.937 21.093 19.000 0.259 0.000 1.313 86 A HN 0.848 nan 8.150 nan 0.000 0.411 87 L N -2.108 119.157 121.223 0.070 0.000 2.506 87 L HA 1.023 5.363 4.340 -0.000 0.000 0.257 87 L C -0.077 176.801 176.870 0.014 0.000 0.964 87 L CA 0.318 55.181 54.840 0.039 0.000 0.836 87 L CB 1.366 43.447 42.059 0.037 0.000 1.384 87 L HN 1.443 nan 8.230 nan 0.000 0.410 88 G N 0.192 108.993 108.800 0.002 0.000 2.793 88 G HA2 0.805 4.764 3.960 -0.000 0.000 0.248 88 G HA3 0.805 4.764 3.960 -0.000 0.000 0.248 88 G C -1.398 173.495 174.900 -0.011 0.000 1.198 88 G CA -0.156 44.933 45.100 -0.018 0.000 0.865 88 G HN 0.790 nan 8.290 nan 0.000 0.534 89 S N -2.005 113.685 115.700 -0.017 0.000 2.697 89 S HA 0.908 5.378 4.470 -0.000 0.000 0.289 89 S C -0.269 174.327 174.600 -0.006 0.000 1.149 89 S CA -0.037 58.160 58.200 -0.005 0.000 0.850 89 S CB 1.873 65.072 63.200 -0.001 0.000 1.151 89 S HN 1.538 nan 8.310 nan 0.000 0.491 90 G N -0.302 108.500 108.800 0.003 0.000 2.684 90 G HA2 0.640 4.600 3.960 -0.000 0.000 0.290 90 G HA3 0.640 4.600 3.960 -0.000 0.000 0.290 90 G C -2.061 172.843 174.900 0.008 0.000 1.425 90 G CA -0.524 44.578 45.100 0.004 0.000 0.822 90 G HN 0.656 nan 8.290 nan 0.000 0.482 91 V N 0.759 120.679 119.914 0.009 0.000 2.638 91 V HA 0.400 4.520 4.120 -0.000 0.000 0.306 91 V C -0.059 176.041 176.094 0.011 0.000 1.052 91 V CA -0.624 61.682 62.300 0.010 0.000 0.885 91 V CB 1.798 33.629 31.823 0.014 0.000 0.999 91 V HN 0.686 nan 8.190 nan 0.000 0.424 92 I N 5.448 126.020 120.570 0.003 0.000 2.505 92 I HA 0.111 4.281 4.170 -0.000 0.000 0.287 92 I C 0.806 176.933 176.117 0.017 0.000 1.104 92 I CA 0.008 61.309 61.300 0.001 0.000 1.387 92 I CB 0.695 38.681 38.000 -0.024 0.000 1.404 92 I HN 0.544 nan 8.210 nan 0.000 0.528 93 I N 3.602 124.198 120.570 0.044 0.000 2.867 93 I HA 0.067 4.237 4.170 -0.000 0.000 0.265 93 I C 0.722 176.880 176.117 0.067 0.000 1.162 93 I CA 1.145 62.475 61.300 0.051 0.000 1.471 93 I CB -0.473 37.558 38.000 0.051 0.000 1.123 93 I HN 0.539 nan 8.210 nan 0.000 0.440 94 D N 0.765 121.221 120.400 0.094 0.000 2.421 94 D HA 0.436 5.076 4.640 -0.000 0.000 0.254 94 D C 0.870 177.152 176.300 -0.029 0.000 1.238 94 D CA -0.115 53.922 54.000 0.062 0.000 0.919 94 D CB 1.949 42.850 40.800 0.169 0.000 1.152 94 D HN 0.024 nan 8.370 nan 0.000 0.552 95 A N 3.398 126.195 122.820 -0.038 0.000 1.940 95 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 95 A C 1.735 179.257 177.584 -0.103 0.000 1.176 95 A CA 1.596 53.592 52.037 -0.069 0.000 0.631 95 A CB -0.084 18.887 19.000 -0.048 0.000 0.814 95 A HN 0.590 nan 8.150 nan 0.000 0.446 96 D N -0.537 119.806 120.400 -0.096 0.000 2.110 96 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 96 D C 1.548 177.741 176.300 -0.180 0.000 0.975 96 D CA 1.059 54.993 54.000 -0.111 0.000 0.839 96 D CB -0.100 40.653 40.800 -0.079 0.000 0.996 96 D HN 0.178 nan 8.370 nan 0.000 0.464 97 K N -0.084 120.157 120.400 -0.265 0.000 2.432 97 K HA 0.102 4.422 4.320 -0.000 0.000 0.196 97 K C 1.286 177.557 176.600 -0.548 0.000 1.038 97 K CA 0.752 56.743 56.287 -0.493 0.000 0.986 97 K CB -0.085 31.895 32.500 -0.866 0.000 0.782 97 K HN 0.322 nan 8.250 nan 0.000 0.485 98 G N 1.650 110.236 108.800 -0.356 0.000 2.198 98 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.257 98 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.257 98 G C -0.319 174.471 174.900 -0.183 0.000 1.042 98 G CA -0.053 44.889 45.100 -0.264 0.000 0.791 98 G HN 0.371 nan 8.290 nan 0.000 0.502 99 Y N -1.007 119.253 120.300 -0.066 0.000 2.442 99 Y HA 0.407 4.957 4.550 -0.000 0.000 0.330 99 Y C 0.790 176.660 175.900 -0.049 0.000 1.129 99 Y CA -0.799 57.270 58.100 -0.050 0.000 1.365 99 Y CB 1.324 39.759 38.460 -0.041 0.000 1.233 99 Y HN 0.061 nan 8.280 nan 0.000 0.529 100 V N 5.468 125.466 119.914 0.139 0.000 2.525 100 V HA 0.219 4.339 4.120 -0.000 0.000 0.299 100 V C -0.559 175.559 176.094 0.040 0.000 1.034 100 V CA -0.892 61.443 62.300 0.058 0.000 0.863 100 V CB 1.859 33.696 31.823 0.023 0.000 0.999 100 V HN 0.539 nan 8.190 nan 0.000 0.423 101 V N 5.011 124.938 119.914 0.022 0.000 2.785 101 V HA 0.859 4.979 4.120 -0.000 0.000 0.300 101 V C 0.184 176.280 176.094 0.004 0.000 1.062 101 V CA 0.754 63.058 62.300 0.006 0.000 1.029 101 V CB 1.944 33.768 31.823 0.001 0.000 1.024 101 V HN 1.113 nan 8.190 nan 0.000 0.477 102 T N 3.650 118.202 114.554 -0.003 0.000 2.677 102 T HA 0.309 4.659 4.350 -0.000 0.000 0.305 102 T C -0.906 173.775 174.700 -0.031 0.000 1.569 102 T CA -0.654 61.435 62.100 -0.018 0.000 0.984 102 T CB 1.040 69.892 68.868 -0.027 0.000 1.629 102 T HN 0.798 nan 8.240 nan 0.000 0.494 103 N N 1.951 120.598 118.700 -0.088 0.000 2.520 103 N HA 0.194 4.934 4.740 -0.000 0.000 0.273 103 N C 1.083 176.502 175.510 -0.152 0.000 1.155 103 N CA -0.303 52.667 53.050 -0.134 0.000 0.967 103 N CB 0.709 38.982 38.487 -0.356 0.000 1.092 103 N HN 0.610 nan 8.380 nan 0.000 0.457 104 N N 1.561 120.249 118.700 -0.020 0.000 2.205 104 N HA -0.236 4.504 4.740 -0.000 0.000 0.186 104 N C 1.375 176.900 175.510 0.024 0.000 1.015 104 N CA 1.312 54.375 53.050 0.020 0.000 0.862 104 N CB 0.035 38.565 38.487 0.071 0.000 0.986 104 N HN 0.647 nan 8.380 nan 0.000 0.429 105 H N -1.834 117.260 119.070 0.040 0.000 2.547 105 H HA 0.129 4.685 4.556 -0.000 0.000 0.266 105 H C 1.115 176.463 175.328 0.033 0.000 0.988 105 H CA 0.447 56.512 56.048 0.028 0.000 1.147 105 H CB 0.013 29.785 29.762 0.018 0.000 1.365 105 H HN 0.138 nan 8.280 nan 0.000 0.589 106 V N 0.548 120.289 119.914 -0.287 0.000 2.949 106 V HA -0.044 4.076 4.120 -0.000 0.000 0.245 106 V C 1.976 178.069 176.094 -0.002 0.000 1.086 106 V CA 0.829 63.036 62.300 -0.155 0.000 1.097 106 V CB 0.721 32.415 31.823 -0.215 0.000 0.762 106 V HN 0.346 nan 8.190 nan 0.000 0.470 107 V N -0.054 119.863 119.914 0.004 0.000 3.380 107 V HA 0.283 4.403 4.120 -0.000 0.000 0.307 107 V C 0.244 176.390 176.094 0.086 0.000 1.434 107 V CA -0.098 62.233 62.300 0.051 0.000 1.075 107 V CB 0.437 32.274 31.823 0.024 0.000 0.954 107 V HN 0.530 nan 8.190 nan 0.000 0.444 108 D N 1.469 121.926 120.400 0.096 0.000 2.424 108 D HA 0.097 4.737 4.640 -0.000 0.000 0.244 108 D C 0.562 176.969 176.300 0.178 0.000 1.134 108 D CA 0.610 54.674 54.000 0.106 0.000 0.881 108 D CB 0.340 41.189 40.800 0.083 0.000 1.191 108 D HN 0.335 nan 8.370 nan 0.000 0.445 109 N N 1.328 120.122 118.700 0.156 0.000 2.725 109 N HA -0.181 4.559 4.740 -0.000 0.000 0.251 109 N C -1.284 174.375 175.510 0.249 0.000 1.031 109 N CA 0.967 54.142 53.050 0.208 0.000 0.720 109 N CB -1.409 37.230 38.487 0.253 0.000 0.930 109 N HN 0.453 nan 8.380 nan 0.000 0.543 110 A N -0.513 122.389 122.820 0.136 0.000 2.276 110 A HA 0.630 4.950 4.320 -0.000 0.000 0.316 110 A C 1.421 179.007 177.584 0.003 0.000 1.229 110 A CA 0.158 52.225 52.037 0.050 0.000 0.851 110 A CB 0.707 19.740 19.000 0.055 0.000 1.165 110 A HN 0.344 nan 8.150 nan 0.000 0.513 111 T N -0.423 114.098 114.554 -0.055 0.000 3.010 111 T HA 0.206 4.556 4.350 -0.000 0.000 0.252 111 T C 0.403 175.082 174.700 -0.036 0.000 1.047 111 T CA 0.811 62.886 62.100 -0.041 0.000 1.140 111 T CB -0.165 68.665 68.868 -0.062 0.000 0.885 111 T HN 0.398 nan 8.240 nan 0.000 0.464 112 V N 1.669 121.550 119.914 -0.054 0.000 2.588 112 V HA 0.567 4.687 4.120 -0.000 0.000 0.304 112 V C -0.930 175.150 176.094 -0.023 0.000 1.042 112 V CA -1.080 61.200 62.300 -0.034 0.000 0.877 112 V CB 1.902 33.699 31.823 -0.044 0.000 0.996 112 V HN 0.392 nan 8.190 nan 0.000 0.425 113 I N 4.853 125.423 120.570 0.000 0.000 2.439 113 I HA 0.496 4.666 4.170 -0.000 0.000 0.283 113 I C -0.367 175.766 176.117 0.028 0.000 1.023 113 I CA -0.502 60.806 61.300 0.014 0.000 1.100 113 I CB 1.630 39.644 38.000 0.023 0.000 1.238 113 I HN 0.441 nan 8.210 nan 0.000 0.445 114 K N 5.520 125.938 120.400 0.030 0.000 2.345 114 K HA 0.698 5.018 4.320 -0.000 0.000 0.255 114 K C -1.152 175.486 176.600 0.062 0.000 0.934 114 K CA -0.841 55.476 56.287 0.049 0.000 0.801 114 K CB 3.318 35.838 32.500 0.032 0.000 1.137 114 K HN 0.230 nan 8.250 nan 0.000 0.424 115 V N 2.807 122.782 119.914 0.101 0.000 2.435 115 V HA 0.236 4.356 4.120 -0.000 0.000 0.290 115 V C -0.369 175.814 176.094 0.149 0.000 1.030 115 V CA -0.681 61.682 62.300 0.105 0.000 0.881 115 V CB 1.540 33.416 31.823 0.090 0.000 0.983 115 V HN 0.713 nan 8.190 nan 0.000 0.445 116 Q N 4.341 124.204 119.800 0.106 0.000 2.341 116 Q HA 0.582 4.922 4.340 -0.000 0.000 0.268 116 Q C -0.914 175.145 176.000 0.100 0.000 1.013 116 Q CA -0.567 55.300 55.803 0.108 0.000 0.798 116 Q CB 1.468 30.245 28.738 0.064 0.000 1.253 116 Q HN 0.699 nan 8.270 nan 0.000 0.457 117 L N 1.270 122.574 121.223 0.135 0.000 2.464 117 L HA 0.140 4.480 4.340 -0.000 0.000 0.224 117 L C 1.730 178.641 176.870 0.067 0.000 1.219 117 L CA 0.137 55.037 54.840 0.099 0.000 0.831 117 L CB 0.320 42.460 42.059 0.136 0.000 1.284 117 L HN 0.843 nan 8.230 nan 0.000 0.522 118 S N -0.732 114.999 115.700 0.051 0.000 2.406 118 S HA -0.155 4.315 4.470 -0.000 0.000 0.228 118 S C 1.091 175.714 174.600 0.038 0.000 1.020 118 S CA 0.950 59.173 58.200 0.038 0.000 0.965 118 S CB -0.500 62.717 63.200 0.029 0.000 0.798 118 S HN 0.836 nan 8.310 nan 0.000 0.488 119 D N 0.227 120.655 120.400 0.046 0.000 2.349 119 D HA 0.308 4.948 4.640 -0.000 0.000 0.224 119 D C 1.438 177.760 176.300 0.037 0.000 1.029 119 D CA 0.661 54.685 54.000 0.040 0.000 0.879 119 D CB -0.509 40.317 40.800 0.044 0.000 0.906 119 D HN 0.615 nan 8.370 nan 0.000 0.528 120 G N -0.022 108.804 108.800 0.043 0.000 2.213 120 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.226 120 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.226 120 G C 0.302 175.218 174.900 0.026 0.000 0.992 120 G CA -0.285 44.833 45.100 0.031 0.000 0.632 120 G HN 0.391 nan 8.290 nan 0.000 0.511 121 R N 1.084 121.613 120.500 0.048 0.000 2.570 121 R HA 0.375 4.715 4.340 -0.000 0.000 0.277 121 R C 0.271 176.584 176.300 0.021 0.000 1.039 121 R CA 0.468 56.575 56.100 0.012 0.000 1.065 121 R CB 0.439 30.802 30.300 0.104 0.000 0.964 121 R HN 0.240 nan 8.270 nan 0.000 0.428 122 K N 2.544 122.850 120.400 -0.155 0.000 2.123 122 K HA 0.448 4.768 4.320 -0.000 0.000 0.259 122 K C -0.843 175.539 176.600 -0.365 0.000 0.960 122 K CA -0.403 55.823 56.287 -0.102 0.000 0.872 122 K CB 1.133 33.584 32.500 -0.082 0.000 1.079 122 K HN 0.251 nan 8.250 nan 0.000 0.440 123 F N -0.198 119.750 119.950 -0.004 0.000 2.643 123 F HA 0.274 4.801 4.527 -0.000 0.000 0.314 123 F C -0.118 175.679 175.800 -0.006 0.000 1.096 123 F CA -0.913 57.083 58.000 -0.006 0.000 0.953 123 F CB 1.783 40.778 39.000 -0.008 0.000 1.345 123 F HN 0.324 nan 8.300 nan 0.000 0.468 124 D N 1.060 121.575 120.400 0.192 0.000 2.192 124 D HA 0.646 5.286 4.640 -0.000 0.000 0.246 124 D C -0.941 175.420 176.300 0.102 0.000 1.042 124 D CA -0.111 53.953 54.000 0.106 0.000 0.847 124 D CB 2.217 43.053 40.800 0.059 0.000 1.186 124 D HN 0.610 nan 8.370 nan 0.000 0.461 125 A N 2.285 125.146 122.820 0.069 0.000 2.380 125 A HA 0.624 4.944 4.320 -0.000 0.000 0.315 125 A C -0.537 177.071 177.584 0.040 0.000 1.101 125 A CA -0.735 51.333 52.037 0.051 0.000 0.771 125 A CB 1.787 20.814 19.000 0.045 0.000 1.287 125 A HN 0.296 nan 8.150 nan 0.000 0.436 126 K N 0.845 121.268 120.400 0.040 0.000 2.259 126 K HA 0.472 4.792 4.320 -0.000 0.000 0.249 126 K C -0.613 176.013 176.600 0.044 0.000 0.942 126 K CA -0.928 55.382 56.287 0.038 0.000 0.816 126 K CB 1.860 34.382 32.500 0.035 0.000 1.155 126 K HN 0.794 nan 8.250 nan 0.000 0.428 127 M N 1.971 121.595 119.600 0.039 0.000 2.249 127 M HA -0.025 4.455 4.480 -0.000 0.000 0.340 127 M C 0.218 176.545 176.300 0.045 0.000 1.166 127 M CA 0.552 55.876 55.300 0.040 0.000 1.115 127 M CB 0.522 33.143 32.600 0.035 0.000 1.606 127 M HN 0.444 nan 8.290 nan 0.000 0.448 128 V N 2.841 122.781 119.914 0.043 0.000 3.090 128 V HA 0.544 4.664 4.120 -0.000 0.000 0.237 128 V C 0.795 176.897 176.094 0.013 0.000 1.209 128 V CA 0.777 63.100 62.300 0.038 0.000 1.209 128 V CB 0.522 32.373 31.823 0.046 0.000 0.971 128 V HN 0.968 nan 8.190 nan 0.000 0.477 129 G N 0.519 109.322 108.800 0.004 0.000 2.646 129 G HA2 0.643 4.603 3.960 -0.000 0.000 0.291 129 G HA3 0.643 4.603 3.960 -0.000 0.000 0.291 129 G C -1.727 173.178 174.900 0.007 0.000 1.445 129 G CA -0.565 44.537 45.100 0.003 0.000 0.814 129 G HN 0.274 nan 8.290 nan 0.000 0.495 130 K N -0.003 120.405 120.400 0.014 0.000 2.557 130 K HA 0.620 4.940 4.320 -0.000 0.000 0.261 130 K C -2.376 174.239 176.600 0.025 0.000 0.932 130 K CA -0.967 55.332 56.287 0.021 0.000 0.829 130 K CB 2.914 35.432 32.500 0.030 0.000 1.358 130 K HN 0.410 nan 8.250 nan 0.000 0.430 131 D N 3.453 123.871 120.400 0.030 0.000 2.346 131 D HA 0.323 4.963 4.640 -0.000 0.000 0.255 131 D C -2.084 174.252 176.300 0.061 0.000 1.276 131 D CA -2.254 51.768 54.000 0.037 0.000 0.941 131 D CB 2.025 42.836 40.800 0.018 0.000 1.199 131 D HN 0.229 nan 8.370 nan 0.000 0.537 132 P HA -0.112 nan 4.420 nan 0.000 0.216 132 P C 1.442 178.795 177.300 0.089 0.000 1.150 132 P CA 0.693 63.838 63.100 0.076 0.000 0.837 132 P CB 0.336 32.072 31.700 0.060 0.000 0.786 133 R N -0.115 120.452 120.500 0.113 0.000 2.127 133 R HA -0.049 4.291 4.340 -0.000 0.000 0.238 133 R C 2.050 178.473 176.300 0.204 0.000 1.134 133 R CA 1.969 58.170 56.100 0.169 0.000 0.975 133 R CB -1.257 29.239 30.300 0.327 0.000 0.865 133 R HN 0.354 nan 8.270 nan 0.000 0.447 134 S N -1.023 114.773 115.700 0.160 0.000 2.523 134 S HA 0.040 4.510 4.470 -0.000 0.000 0.217 134 S C 0.298 174.957 174.600 0.098 0.000 0.996 134 S CA 0.134 58.402 58.200 0.113 0.000 0.921 134 S CB 0.508 63.739 63.200 0.052 0.000 0.829 134 S HN 0.184 nan 8.310 nan 0.000 0.495 135 D N 0.493 120.962 120.400 0.114 0.000 2.907 135 D HA -0.124 4.516 4.640 -0.000 0.000 0.226 135 D C -0.962 175.409 176.300 0.118 0.000 1.141 135 D CA 0.461 54.552 54.000 0.152 0.000 0.779 135 D CB -1.475 39.463 40.800 0.230 0.000 1.095 135 D HN 0.424 nan 8.370 nan 0.000 0.430 136 I N 0.560 121.172 120.570 0.071 0.000 2.406 136 I HA 0.697 4.867 4.170 -0.000 0.000 0.290 136 I C 0.594 176.724 176.117 0.021 0.000 0.999 136 I CA -0.808 60.516 61.300 0.040 0.000 1.124 136 I CB 1.318 39.332 38.000 0.023 0.000 1.289 136 I HN 0.150 nan 8.210 nan 0.000 0.441 137 A N 6.553 129.378 122.820 0.009 0.000 2.435 137 A HA 0.829 5.149 4.320 -0.000 0.000 0.304 137 A C -1.571 176.009 177.584 -0.006 0.000 1.064 137 A CA -0.542 51.496 52.037 0.003 0.000 0.727 137 A CB 2.084 21.088 19.000 0.007 0.000 1.284 137 A HN 0.548 nan 8.150 nan 0.000 0.415 138 L N 3.107 124.324 121.223 -0.011 0.000 2.356 138 L HA 0.794 5.134 4.340 -0.000 0.000 0.277 138 L C -0.472 176.408 176.870 0.016 0.000 0.996 138 L CA -0.426 54.404 54.840 -0.016 0.000 0.822 138 L CB 1.207 43.220 42.059 -0.077 0.000 1.256 138 L HN 0.731 nan 8.230 nan 0.000 0.413 139 I N 1.031 121.628 120.570 0.045 0.000 3.133 139 I HA 0.662 4.832 4.170 -0.000 0.000 0.311 139 I C -1.104 175.089 176.117 0.127 0.000 1.072 139 I CA -0.832 60.508 61.300 0.068 0.000 1.015 139 I CB 2.041 40.068 38.000 0.045 0.000 1.233 139 I HN 0.760 nan 8.210 nan 0.000 0.473 140 Q N 2.545 122.408 119.800 0.106 0.000 2.274 140 Q HA 0.512 4.852 4.340 -0.000 0.000 0.268 140 Q C -1.483 174.519 176.000 0.003 0.000 1.015 140 Q CA -0.717 55.137 55.803 0.085 0.000 0.775 140 Q CB 2.340 31.145 28.738 0.112 0.000 1.256 140 Q HN 0.727 nan 8.270 nan 0.000 0.442 141 I N 3.820 124.355 120.570 -0.059 0.000 2.618 141 I HA -0.027 4.143 4.170 -0.000 0.000 0.284 141 I C 0.292 176.375 176.117 -0.056 0.000 1.146 141 I CA 0.051 61.301 61.300 -0.084 0.000 1.425 141 I CB 0.660 38.508 38.000 -0.254 0.000 1.383 141 I HN 0.470 nan 8.210 nan 0.000 0.562 142 Q N 5.882 125.702 119.800 0.032 0.000 2.286 142 Q HA 0.162 4.502 4.340 -0.000 0.000 0.257 142 Q C -0.101 175.967 176.000 0.113 0.000 0.941 142 Q CA -0.291 55.544 55.803 0.053 0.000 0.912 142 Q CB 0.826 29.605 28.738 0.067 0.000 1.192 142 Q HN 0.496 nan 8.270 nan 0.000 0.410 143 N N 1.091 119.830 118.700 0.064 0.000 2.681 143 N HA -0.127 4.613 4.740 -0.000 0.000 0.259 143 N C -2.597 172.981 175.510 0.114 0.000 1.066 143 N CA 0.207 53.314 53.050 0.095 0.000 0.717 143 N CB -0.967 37.600 38.487 0.133 0.000 0.885 143 N HN 0.343 nan 8.380 nan 0.000 0.547 144 P HA 0.126 nan 4.420 nan 0.000 0.266 144 P C -0.268 176.995 177.300 -0.061 0.000 1.215 144 P CA 0.666 63.665 63.100 -0.167 0.000 0.763 144 P CB 0.537 32.123 31.700 -0.189 0.000 0.806 145 K N 3.154 123.538 120.400 -0.027 0.000 2.545 145 K HA 0.270 4.590 4.320 -0.000 0.000 0.252 145 K C -0.489 176.132 176.600 0.036 0.000 0.948 145 K CA -0.721 55.602 56.287 0.059 0.000 0.827 145 K CB 0.961 33.562 32.500 0.169 0.000 1.128 145 K HN 0.208 nan 8.250 nan 0.000 0.429 146 N N 2.503 121.204 118.700 0.002 0.000 2.681 146 N HA -0.181 4.559 4.740 -0.000 0.000 0.259 146 N C -1.290 174.210 175.510 -0.017 0.000 1.066 146 N CA 0.555 53.607 53.050 0.003 0.000 0.717 146 N CB -0.854 37.652 38.487 0.032 0.000 0.885 146 N HN 0.559 nan 8.380 nan 0.000 0.547 147 L N -0.241 120.947 121.223 -0.058 0.000 2.400 147 L HA 0.583 4.923 4.340 -0.000 0.000 0.264 147 L C 0.789 177.631 176.870 -0.047 0.000 1.061 147 L CA -0.676 54.117 54.840 -0.078 0.000 0.799 147 L CB 1.570 43.545 42.059 -0.140 0.000 1.240 147 L HN 0.121 nan 8.230 nan 0.000 0.461 148 T N 1.023 115.552 114.554 -0.040 0.000 2.847 148 T HA 0.573 4.923 4.350 -0.000 0.000 0.291 148 T C -0.322 174.365 174.700 -0.021 0.000 0.998 148 T CA -0.461 61.625 62.100 -0.023 0.000 0.967 148 T CB 1.552 70.414 68.868 -0.011 0.000 0.954 148 T HN 0.641 nan 8.240 nan 0.000 0.441 149 A N 3.595 126.405 122.820 -0.016 0.000 2.279 149 A HA 0.822 5.142 4.320 -0.000 0.000 0.303 149 A C -0.112 177.472 177.584 -0.000 0.000 1.108 149 A CA -0.714 51.319 52.037 -0.007 0.000 0.830 149 A CB 0.453 19.452 19.000 -0.003 0.000 1.106 149 A HN 0.901 nan 8.150 nan 0.000 0.493 150 I N 0.469 121.041 120.570 0.004 0.000 2.488 150 I HA 0.348 4.518 4.170 -0.000 0.000 0.299 150 I C 0.251 176.373 176.117 0.008 0.000 0.984 150 I CA -0.675 60.629 61.300 0.007 0.000 1.250 150 I CB 1.166 39.171 38.000 0.010 0.000 1.389 150 I HN 0.704 nan 8.210 nan 0.000 0.488 151 K N 7.710 128.115 120.400 0.009 0.000 2.234 151 K HA 0.386 4.706 4.320 -0.000 0.000 0.282 151 K C -0.960 175.647 176.600 0.010 0.000 1.039 151 K CA -0.525 55.767 56.287 0.009 0.000 0.928 151 K CB 0.934 33.438 32.500 0.008 0.000 1.039 151 K HN 0.618 nan 8.250 nan 0.000 0.470 152 M N 3.016 122.621 119.600 0.009 0.000 2.277 152 M HA 0.305 4.785 4.480 -0.000 0.000 0.350 152 M C -0.085 176.221 176.300 0.010 0.000 1.180 152 M CA -0.547 54.759 55.300 0.010 0.000 1.103 152 M CB 1.773 34.378 32.600 0.007 0.000 1.577 152 M HN 0.680 nan 8.290 nan 0.000 0.459 153 A N 1.275 124.102 122.820 0.013 0.000 2.281 153 A HA 0.408 4.728 4.320 -0.000 0.000 0.329 153 A C -0.769 176.822 177.584 0.012 0.000 1.122 153 A CA -0.664 51.381 52.037 0.013 0.000 0.850 153 A CB 0.741 19.752 19.000 0.017 0.000 1.207 153 A HN 0.733 nan 8.150 nan 0.000 0.495 154 D N 1.012 121.418 120.400 0.010 0.000 2.359 154 D HA 0.164 4.804 4.640 -0.000 0.000 0.250 154 D C 1.521 177.828 176.300 0.011 0.000 1.264 154 D CA 0.724 54.729 54.000 0.008 0.000 0.911 154 D CB 0.633 41.436 40.800 0.006 0.000 1.056 154 D HN 0.455 nan 8.370 nan 0.000 0.499 155 S N 2.528 118.235 115.700 0.012 0.000 2.440 155 S HA -0.197 4.273 4.470 -0.000 0.000 0.238 155 S C 1.135 175.744 174.600 0.015 0.000 1.010 155 S CA 0.601 58.811 58.200 0.018 0.000 0.972 155 S CB 0.062 63.275 63.200 0.021 0.000 0.774 155 S HN 0.396 nan 8.310 nan 0.000 0.501 156 D N 1.887 122.293 120.400 0.009 0.000 2.392 156 D HA 0.194 4.834 4.640 -0.000 0.000 0.228 156 D C 1.632 177.938 176.300 0.009 0.000 1.003 156 D CA 0.927 54.931 54.000 0.007 0.000 0.917 156 D CB -0.196 40.605 40.800 0.002 0.000 0.890 156 D HN 0.644 nan 8.370 nan 0.000 0.532 157 A N -0.213 122.614 122.820 0.011 0.000 2.220 157 A HA 0.166 4.486 4.320 -0.000 0.000 0.211 157 A C 1.072 178.664 177.584 0.013 0.000 1.176 157 A CA -0.261 51.783 52.037 0.011 0.000 0.834 157 A CB 0.045 19.052 19.000 0.012 0.000 0.868 157 A HN 0.125 nan 8.150 nan 0.000 0.488 158 L N 0.926 122.158 121.223 0.015 0.000 2.485 158 L HA 0.180 4.520 4.340 -0.000 0.000 0.275 158 L C 0.203 177.079 176.870 0.010 0.000 1.207 158 L CA 0.343 55.192 54.840 0.015 0.000 0.855 158 L CB 0.399 42.471 42.059 0.022 0.000 1.114 158 L HN 0.361 nan 8.230 nan 0.000 0.485 159 R N 1.761 122.263 120.500 0.003 0.000 2.621 159 R HA 0.388 4.728 4.340 -0.000 0.000 0.284 159 R C -1.272 175.017 176.300 -0.019 0.000 0.998 159 R CA -0.995 55.102 56.100 -0.004 0.000 0.895 159 R CB 2.048 32.345 30.300 -0.005 0.000 1.195 159 R HN 0.237 nan 8.270 nan 0.000 0.450 160 V N 2.647 122.551 119.914 -0.017 0.000 2.539 160 V HA 0.116 4.236 4.120 -0.000 0.000 0.300 160 V C 1.346 177.403 176.094 -0.063 0.000 1.019 160 V CA 2.101 64.382 62.300 -0.032 0.000 1.160 160 V CB 0.504 32.316 31.823 -0.019 0.000 0.901 160 V HN 1.183 nan 8.190 nan 0.000 0.481 161 G N 3.772 112.508 108.800 -0.107 0.000 2.380 161 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.197 161 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.197 161 G C -0.054 174.676 174.900 -0.284 0.000 1.001 161 G CA -0.163 44.829 45.100 -0.181 0.000 0.668 161 G HN 0.626 nan 8.290 nan 0.000 0.483 162 D N 0.593 120.891 120.400 -0.169 0.000 2.443 162 D HA 0.353 4.993 4.640 -0.000 0.000 0.239 162 D C 0.176 176.371 176.300 -0.174 0.000 1.136 162 D CA 0.363 54.286 54.000 -0.128 0.000 0.879 162 D CB 0.320 41.106 40.800 -0.025 0.000 1.195 162 D HN 0.303 nan 8.370 nan 0.000 0.443 163 Y N 0.352 120.656 120.300 0.006 0.000 2.319 163 Y HA 0.220 4.769 4.550 -0.000 0.000 0.328 163 Y C 1.365 177.268 175.900 0.004 0.000 1.133 163 Y CA -0.201 57.901 58.100 0.004 0.000 1.265 163 Y CB 0.950 39.412 38.460 0.003 0.000 1.218 163 Y HN 0.157 nan 8.280 nan 0.000 0.508 164 T N -0.370 114.275 114.554 0.151 0.000 2.908 164 T HA 0.803 5.153 4.350 -0.000 0.000 0.290 164 T C -1.198 173.549 174.700 0.079 0.000 1.034 164 T CA -0.879 61.274 62.100 0.088 0.000 1.010 164 T CB 1.576 70.471 68.868 0.045 0.000 1.068 164 T HN 0.315 nan 8.240 nan 0.000 0.481 165 V N 1.445 121.392 119.914 0.054 0.000 2.525 165 V HA 0.753 4.873 4.120 -0.000 0.000 0.299 165 V C 0.093 176.205 176.094 0.030 0.000 1.034 165 V CA -0.930 61.394 62.300 0.040 0.000 0.863 165 V CB 1.364 33.206 31.823 0.033 0.000 0.999 165 V HN 1.348 nan 8.190 nan 0.000 0.423 166 A N 6.456 129.290 122.820 0.024 0.000 2.305 166 A HA 0.935 5.255 4.320 -0.000 0.000 0.322 166 A C -0.714 176.881 177.584 0.018 0.000 1.187 166 A CA -0.445 51.603 52.037 0.019 0.000 0.825 166 A CB 0.600 19.607 19.000 0.011 0.000 1.164 166 A HN 0.774 nan 8.150 nan 0.000 0.498 167 I N 1.901 122.481 120.570 0.017 0.000 2.478 167 I HA 0.662 4.832 4.170 -0.000 0.000 0.287 167 I C 0.493 176.619 176.117 0.014 0.000 1.042 167 I CA -0.228 61.082 61.300 0.017 0.000 1.067 167 I CB 2.264 40.274 38.000 0.018 0.000 1.233 167 I HN 0.848 nan 8.210 nan 0.000 0.431 168 G N 3.654 112.461 108.800 0.013 0.000 2.634 168 G HA2 0.242 4.202 3.960 -0.000 0.000 0.309 168 G HA3 0.242 4.202 3.960 -0.000 0.000 0.309 168 G C -1.736 173.170 174.900 0.010 0.000 1.299 168 G CA -0.394 44.711 45.100 0.007 0.000 0.798 168 G HN 0.426 nan 8.290 nan 0.000 0.490 169 N N 1.169 119.869 118.700 0.000 0.000 2.844 169 N HA 0.448 5.188 4.740 -0.000 0.000 0.268 169 N C -2.843 172.660 175.510 -0.011 0.000 1.574 169 N CA -1.616 51.440 53.050 0.010 0.000 0.838 169 N CB 1.433 39.929 38.487 0.015 0.000 1.177 169 N HN 0.037 nan 8.380 nan 0.000 0.495 170 P HA 0.152 nan 4.420 nan 0.000 0.267 170 P C -0.274 177.067 177.300 0.069 0.000 1.209 170 P CA 0.098 63.152 63.100 -0.076 0.000 0.763 170 P CB -0.179 31.562 31.700 0.069 0.000 0.816 171 F N 1.979 121.944 119.950 0.026 0.000 3.100 171 F HA -0.251 4.276 4.527 0.000 0.000 0.284 171 F C 1.571 177.386 175.800 0.024 0.000 0.875 171 F CA 1.072 59.086 58.000 0.025 0.000 1.039 171 F CB -2.583 36.429 39.000 0.020 0.000 1.111 171 F HN 0.644 nan 8.300 nan 0.000 0.575 172 G N -0.345 108.526 108.800 0.118 0.000 2.166 172 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.260 172 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.260 172 G C 0.962 175.917 174.900 0.091 0.000 0.986 172 G CA 0.385 45.538 45.100 0.088 0.000 0.683 172 G HN 0.560 nan 8.290 nan 0.000 0.527 173 L N -0.272 121.022 121.223 0.118 0.000 2.191 173 L HA 0.287 4.627 4.340 -0.000 0.000 0.212 173 L C 1.818 178.726 176.870 0.063 0.000 1.103 173 L CA 1.483 56.378 54.840 0.093 0.000 0.769 173 L CB -0.499 41.627 42.059 0.111 0.000 0.908 173 L HN 1.227 nan 8.230 nan 0.000 0.438 174 G N -0.539 108.296 108.800 0.058 0.000 2.371 174 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.663 174 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.663 174 G C -0.871 174.053 174.900 0.040 0.000 1.311 174 G CA -0.766 44.360 45.100 0.043 0.000 0.985 174 G HN 0.033 nan 8.290 nan 0.000 0.566 175 E N 0.226 120.445 120.200 0.033 0.000 2.491 175 E HA 0.363 4.713 4.350 -0.000 0.000 0.250 175 E C -0.153 176.465 176.600 0.030 0.000 1.061 175 E CA 0.588 57.006 56.400 0.029 0.000 0.942 175 E CB 0.067 29.782 29.700 0.026 0.000 0.957 175 E HN 0.418 nan 8.360 nan 0.000 0.480 176 T N 3.643 118.216 114.554 0.031 0.000 2.807 176 T HA 0.360 4.710 4.350 -0.000 0.000 0.279 176 T C -0.693 174.023 174.700 0.027 0.000 0.993 176 T CA -0.637 61.483 62.100 0.033 0.000 0.970 176 T CB 1.524 70.420 68.868 0.046 0.000 0.950 176 T HN 0.180 nan 8.240 nan 0.000 0.441 177 V N 4.177 124.106 119.914 0.024 0.000 2.417 177 V HA 0.712 4.832 4.120 -0.000 0.000 0.291 177 V C 0.419 176.526 176.094 0.021 0.000 1.024 177 V CA -0.664 61.649 62.300 0.021 0.000 0.861 177 V CB 1.587 33.420 31.823 0.017 0.000 0.985 177 V HN 1.134 nan 8.190 nan 0.000 0.436 178 T N 1.106 115.673 114.554 0.021 0.000 2.906 178 T HA 0.827 5.177 4.350 -0.000 0.000 0.295 178 T C -0.288 174.426 174.700 0.023 0.000 1.075 178 T CA -0.559 61.554 62.100 0.021 0.000 1.005 178 T CB 2.058 70.938 68.868 0.020 0.000 1.136 178 T HN 0.762 nan 8.240 nan 0.000 0.498 179 S N -0.346 115.371 115.700 0.027 0.000 2.715 179 S HA 1.039 5.509 4.470 -0.000 0.000 0.307 179 S C 0.160 174.790 174.600 0.050 0.000 1.119 179 S CA -0.280 57.945 58.200 0.043 0.000 0.937 179 S CB 1.539 64.766 63.200 0.045 0.000 1.150 179 S HN 1.847 nan 8.310 nan 0.000 0.521 180 G N -0.227 108.621 108.800 0.081 0.000 2.356 180 G HA2 0.473 4.433 3.960 -0.000 0.000 0.281 180 G HA3 0.473 4.433 3.960 -0.000 0.000 0.281 180 G C -1.538 173.410 174.900 0.080 0.000 1.246 180 G CA -0.272 44.869 45.100 0.068 0.000 0.889 180 G HN 1.610 nan 8.290 nan 0.000 0.486 181 I N -2.407 118.160 120.570 -0.005 0.000 3.174 181 I HA 0.787 4.957 4.170 -0.000 0.000 0.313 181 I C -0.613 175.463 176.117 -0.068 0.000 1.155 181 I CA -1.435 59.816 61.300 -0.082 0.000 0.977 181 I CB 2.082 39.961 38.000 -0.202 0.000 1.248 181 I HN 0.360 nan 8.210 nan 0.000 0.453 182 V N 3.601 123.469 119.914 -0.077 0.000 2.390 182 V HA 0.050 4.170 4.120 -0.000 0.000 0.260 182 V C 1.217 177.282 176.094 -0.050 0.000 1.043 182 V CA 0.449 62.721 62.300 -0.045 0.000 1.047 182 V CB 0.070 31.875 31.823 -0.030 0.000 1.066 182 V HN 0.917 nan 8.190 nan 0.000 0.481 183 S N 3.338 119.012 115.700 -0.044 0.000 2.355 183 S HA 0.191 4.661 4.470 -0.000 0.000 0.222 183 S C 0.779 175.374 174.600 -0.009 0.000 1.031 183 S CA 1.194 59.371 58.200 -0.038 0.000 0.993 183 S CB 0.111 63.279 63.200 -0.054 0.000 0.859 183 S HN 1.007 nan 8.310 nan 0.000 0.453 184 A N -0.377 122.453 122.820 0.017 0.000 2.586 184 A HA 0.756 5.076 4.320 -0.000 0.000 0.290 184 A C -1.859 175.771 177.584 0.076 0.000 1.086 184 A CA -0.749 51.316 52.037 0.048 0.000 0.665 184 A CB 0.731 19.772 19.000 0.070 0.000 1.279 184 A HN 0.199 nan 8.150 nan 0.000 0.423 185 L N -0.186 121.084 121.223 0.078 0.000 2.350 185 L HA 0.683 5.023 4.340 -0.000 0.000 0.260 185 L C 1.164 178.091 176.870 0.093 0.000 1.015 185 L CA -0.063 54.830 54.840 0.088 0.000 0.821 185 L CB 2.114 44.207 42.059 0.056 0.000 1.370 185 L HN 1.776 nan 8.230 nan 0.000 0.416 186 G N 0.879 109.736 108.800 0.096 0.000 2.198 186 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.260 186 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.260 186 G C 0.178 175.132 174.900 0.091 0.000 1.025 186 G CA -0.240 44.902 45.100 0.070 0.000 0.769 186 G HN 0.384 nan 8.290 nan 0.000 0.507 187 R N 0.457 121.055 120.500 0.163 0.000 2.491 187 R HA 0.574 4.914 4.340 -0.000 0.000 0.283 187 R C 0.592 176.982 176.300 0.150 0.000 1.072 187 R CA 0.807 57.014 56.100 0.178 0.000 1.048 187 R CB 1.102 31.579 30.300 0.296 0.000 0.983 187 R HN 0.907 nan 8.270 nan 0.000 0.450 188 S N -0.893 114.849 115.700 0.072 0.000 2.615 188 S HA 0.699 5.169 4.470 -0.000 0.000 0.269 188 S C 0.406 175.008 174.600 0.003 0.000 1.161 188 S CA -0.161 58.060 58.200 0.035 0.000 0.817 188 S CB 2.188 65.380 63.200 -0.015 0.000 1.131 188 S HN 0.690 nan 8.310 nan 0.000 0.467 189 G N -0.240 108.555 108.800 -0.009 0.000 2.260 189 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.179 189 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.179 189 G C 0.583 175.461 174.900 -0.037 0.000 1.002 189 G CA -0.009 45.079 45.100 -0.020 0.000 0.677 189 G HN 0.797 nan 8.290 nan 0.000 0.486 190 L N -0.253 120.941 121.223 -0.048 0.000 2.141 190 L HA 0.168 4.508 4.340 -0.000 0.000 0.209 190 L C 0.988 177.837 176.870 -0.035 0.000 1.094 190 L CA 1.334 56.132 54.840 -0.070 0.000 0.763 190 L CB -0.156 41.830 42.059 -0.123 0.000 0.908 190 L HN 0.271 nan 8.230 nan 0.000 0.437 191 N N -0.700 117.991 118.700 -0.015 0.000 2.629 191 N HA 0.285 5.025 4.740 -0.000 0.000 0.277 191 N C 0.275 175.757 175.510 -0.047 0.000 1.188 191 N CA 0.193 53.227 53.050 -0.028 0.000 0.835 191 N CB 1.675 40.150 38.487 -0.020 0.000 1.420 191 N HN -0.004 nan 8.380 nan 0.000 0.542 192 A N 2.414 125.207 122.820 -0.046 0.000 2.131 192 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 192 A C 1.516 179.045 177.584 -0.092 0.000 1.158 192 A CA 1.723 53.728 52.037 -0.053 0.000 0.665 192 A CB -0.271 18.709 19.000 -0.032 0.000 0.795 192 A HN 0.816 nan 8.150 nan 0.000 0.460 193 E N -0.654 119.484 120.200 -0.102 0.000 2.442 193 E HA 0.014 4.364 4.350 -0.000 0.000 0.195 193 E C -0.134 176.319 176.600 -0.244 0.000 1.030 193 E CA -0.221 56.091 56.400 -0.147 0.000 0.869 193 E CB -0.125 29.519 29.700 -0.092 0.000 0.857 193 E HN 0.409 nan 8.360 nan 0.000 0.505 194 N N 0.889 119.472 118.700 -0.195 0.000 2.515 194 N HA 0.127 4.867 4.740 -0.000 0.000 0.279 194 N C -1.228 174.102 175.510 -0.299 0.000 1.164 194 N CA -0.373 52.559 53.050 -0.197 0.000 0.982 194 N CB 0.485 38.937 38.487 -0.059 0.000 1.170 194 N HN 0.099 nan 8.380 nan 0.000 0.474 195 Y N 0.571 120.818 120.300 -0.089 0.000 2.585 195 Y HA 0.132 4.682 4.550 -0.000 0.000 0.354 195 Y C 0.520 176.280 175.900 -0.232 0.000 1.024 195 Y CA -0.322 57.698 58.100 -0.132 0.000 1.321 195 Y CB -0.014 38.380 38.460 -0.110 0.000 1.151 195 Y HN 0.343 nan 8.280 nan 0.000 0.525 196 E N 1.290 121.370 120.200 -0.201 0.000 2.241 196 E HA 0.318 4.668 4.350 -0.000 0.000 0.263 196 E C -1.171 175.176 176.600 -0.421 0.000 0.882 196 E CA -0.988 55.088 56.400 -0.541 0.000 0.769 196 E CB 1.584 30.908 29.700 -0.626 0.000 1.185 196 E HN 0.367 nan 8.360 nan 0.000 0.415 197 N N 3.479 121.907 118.700 -0.455 0.000 2.642 197 N HA 0.184 4.924 4.740 -0.000 0.000 0.308 197 N C -1.514 173.932 175.510 -0.108 0.000 1.914 197 N CA -0.543 52.390 53.050 -0.196 0.000 0.893 197 N CB 0.073 38.494 38.487 -0.109 0.000 1.322 197 N HN 0.316 nan 8.380 nan 0.000 0.490 198 F N 0.736 120.713 119.950 0.046 0.000 2.628 198 F HA 0.141 4.668 4.527 0.000 0.000 0.362 198 F C 1.248 177.129 175.800 0.135 0.000 1.148 198 F CA 0.155 58.220 58.000 0.107 0.000 1.352 198 F CB 0.397 39.483 39.000 0.145 0.000 1.081 198 F HN 0.044 nan 8.300 nan 0.000 0.605 199 I N 2.131 122.927 120.570 0.377 0.000 2.353 199 I HA 0.239 4.409 4.170 -0.000 0.000 0.293 199 I C -0.173 176.081 176.117 0.229 0.000 0.992 199 I CA -0.637 60.802 61.300 0.232 0.000 1.268 199 I CB 1.377 39.466 38.000 0.148 0.000 1.387 199 I HN 0.524 nan 8.210 nan 0.000 0.478 200 Q N 4.432 124.316 119.800 0.141 0.000 2.282 200 Q HA 0.501 4.841 4.340 -0.000 0.000 0.260 200 Q C -0.917 175.034 176.000 -0.082 0.000 0.964 200 Q CA -0.378 55.412 55.803 -0.023 0.000 0.880 200 Q CB 1.966 30.710 28.738 0.009 0.000 1.286 200 Q HN 0.704 nan 8.270 nan 0.000 0.445 201 T N 1.135 115.588 114.554 -0.168 0.000 2.900 201 T HA 0.205 4.555 4.350 -0.000 0.000 0.303 201 T C -0.487 174.128 174.700 -0.141 0.000 1.142 201 T CA -0.608 61.423 62.100 -0.114 0.000 1.007 201 T CB 1.016 69.845 68.868 -0.064 0.000 1.156 201 T HN 0.774 nan 8.240 nan 0.000 0.490 202 D N 1.809 122.154 120.400 -0.091 0.000 2.339 202 D HA 0.248 4.888 4.640 -0.000 0.000 0.217 202 D C 0.846 177.116 176.300 -0.051 0.000 1.050 202 D CA -0.258 53.695 54.000 -0.078 0.000 0.856 202 D CB -0.302 40.466 40.800 -0.053 0.000 0.922 202 D HN 0.608 nan 8.370 nan 0.000 0.518 203 A N 0.649 123.444 122.820 -0.042 0.000 2.511 203 A HA 0.481 4.801 4.320 -0.000 0.000 0.242 203 A C 0.771 178.339 177.584 -0.027 0.000 1.069 203 A CA -0.020 52.006 52.037 -0.019 0.000 0.763 203 A CB 0.057 19.054 19.000 -0.005 0.000 1.001 203 A HN 0.382 nan 8.150 nan 0.000 0.498 204 A N 2.870 125.686 122.820 -0.008 0.000 2.537 204 A HA 0.450 4.770 4.320 -0.000 0.000 0.260 204 A C 0.030 177.610 177.584 -0.006 0.000 1.082 204 A CA 0.521 52.557 52.037 -0.002 0.000 0.765 204 A CB -0.643 18.368 19.000 0.018 0.000 1.019 204 A HN 0.713 nan 8.150 nan 0.000 0.507 205 I N 3.700 124.257 120.570 -0.021 0.000 2.533 205 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 205 I C -0.371 175.726 176.117 -0.034 0.000 1.056 205 I CA -0.573 60.709 61.300 -0.030 0.000 1.057 205 I CB 2.110 40.081 38.000 -0.048 0.000 1.240 205 I HN 0.716 nan 8.210 nan 0.000 0.423 206 N N 3.926 122.587 118.700 -0.064 0.000 3.157 206 N HA 0.433 5.173 4.740 -0.000 0.000 0.291 206 N C -0.806 174.539 175.510 -0.275 0.000 1.515 206 N CA -1.047 51.922 53.050 -0.135 0.000 0.807 206 N CB 1.513 39.951 38.487 -0.082 0.000 1.672 206 N HN 0.411 nan 8.380 nan 0.000 0.592 207 R N 0.147 120.382 120.500 -0.442 0.000 2.501 207 R HA 0.124 4.464 4.340 -0.000 0.000 0.319 207 R C 1.016 177.040 176.300 -0.460 0.000 0.913 207 R CA 1.609 57.454 56.100 -0.426 0.000 1.104 207 R CB -0.502 29.521 30.300 -0.462 0.000 0.901 207 R HN 0.921 nan 8.270 nan 0.000 0.407 208 G N 2.694 111.368 108.800 -0.211 0.000 2.428 208 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.199 208 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.199 208 G C 0.724 175.577 174.900 -0.078 0.000 1.005 208 G CA 0.030 45.047 45.100 -0.138 0.000 0.671 208 G HN 0.618 nan 8.290 nan 0.000 0.485 209 N N 1.480 120.131 118.700 -0.082 0.000 2.453 209 N HA 0.387 5.127 4.740 -0.000 0.000 0.183 209 N C 1.373 176.878 175.510 -0.008 0.000 1.041 209 N CA 0.743 53.771 53.050 -0.036 0.000 0.900 209 N CB -0.002 38.464 38.487 -0.034 0.000 0.961 209 N HN 0.859 nan 8.380 nan 0.000 0.443 210 A N 0.012 122.834 122.820 0.003 0.000 2.540 210 A HA 0.392 4.712 4.320 -0.000 0.000 0.239 210 A C 1.579 179.154 177.584 -0.015 0.000 1.061 210 A CA 0.635 52.690 52.037 0.029 0.000 0.758 210 A CB -0.486 18.559 19.000 0.074 0.000 0.991 210 A HN 0.447 nan 8.150 nan 0.000 0.502 211 G N 1.495 110.294 108.800 -0.001 0.000 2.205 211 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.261 211 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.261 211 G C 1.038 175.944 174.900 0.009 0.000 0.980 211 G CA 0.694 45.788 45.100 -0.009 0.000 0.632 211 G HN 1.993 nan 8.290 nan 0.000 0.533 212 G N -0.036 108.772 108.800 0.014 0.000 2.651 212 G HA2 0.662 4.622 3.960 -0.000 0.000 0.260 212 G HA3 0.662 4.622 3.960 -0.000 0.000 0.260 212 G C 0.379 175.294 174.900 0.025 0.000 1.216 212 G CA 0.523 45.632 45.100 0.016 0.000 0.913 212 G HN 1.564 nan 8.290 nan 0.000 0.535 213 A N -0.703 122.131 122.820 0.022 0.000 2.301 213 A HA 0.626 4.946 4.320 -0.000 0.000 0.312 213 A C -0.765 176.836 177.584 0.028 0.000 1.182 213 A CA -0.455 51.598 52.037 0.026 0.000 0.826 213 A CB 1.310 20.323 19.000 0.022 0.000 1.134 213 A HN 0.807 nan 8.150 nan 0.000 0.501 214 L N 4.060 125.304 121.223 0.034 0.000 2.316 214 L HA 0.648 4.988 4.340 -0.000 0.000 0.280 214 L C -0.298 176.594 176.870 0.035 0.000 1.006 214 L CA -0.338 54.523 54.840 0.035 0.000 0.836 214 L CB 1.585 43.669 42.059 0.042 0.000 1.221 214 L HN 0.754 nan 8.230 nan 0.000 0.418 215 V N 2.179 122.114 119.914 0.034 0.000 3.046 215 V HA 0.771 4.891 4.120 -0.000 0.000 0.316 215 V C -0.318 175.801 176.094 0.041 0.000 1.104 215 V CA -0.753 61.567 62.300 0.033 0.000 1.006 215 V CB 1.829 33.669 31.823 0.028 0.000 1.058 215 V HN 0.869 nan 8.190 nan 0.000 0.440 216 N N 1.353 120.077 118.700 0.041 0.000 2.476 216 N HA 0.355 5.095 4.740 -0.000 0.000 0.287 216 N C 0.655 176.193 175.510 0.047 0.000 1.262 216 N CA -0.742 52.340 53.050 0.052 0.000 0.980 216 N CB 0.236 38.752 38.487 0.048 0.000 1.163 216 N HN 0.691 nan 8.380 nan 0.000 0.592 217 L N -1.177 120.080 121.223 0.056 0.000 2.450 217 L HA -0.032 4.308 4.340 -0.000 0.000 0.224 217 L C 0.777 177.659 176.870 0.020 0.000 1.149 217 L CA 0.827 55.688 54.840 0.034 0.000 0.816 217 L CB -0.565 41.512 42.059 0.029 0.000 0.932 217 L HN 0.497 nan 8.230 nan 0.000 0.449 218 N N 0.214 118.928 118.700 0.024 0.000 2.322 218 N HA 0.070 4.810 4.740 -0.000 0.000 0.194 218 N C 1.348 176.868 175.510 0.015 0.000 1.126 218 N CA 0.848 53.908 53.050 0.017 0.000 0.845 218 N CB 0.752 39.249 38.487 0.018 0.000 0.976 218 N HN 0.319 nan 8.380 nan 0.000 0.475 219 G N 0.773 109.584 108.800 0.018 0.000 2.153 219 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.252 219 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.252 219 G C -0.220 174.690 174.900 0.017 0.000 0.994 219 G CA 0.003 45.113 45.100 0.016 0.000 0.698 219 G HN 0.421 nan 8.290 nan 0.000 0.521 220 E N -0.479 119.732 120.200 0.019 0.000 2.283 220 E HA 0.488 4.838 4.350 -0.000 0.000 0.278 220 E C 0.228 176.841 176.600 0.022 0.000 1.027 220 E CA -0.998 55.413 56.400 0.019 0.000 0.843 220 E CB 1.596 31.307 29.700 0.018 0.000 1.062 220 E HN 0.190 nan 8.360 nan 0.000 0.401 221 L N 5.142 126.377 121.223 0.020 0.000 2.477 221 L HA 0.049 4.389 4.340 -0.000 0.000 0.272 221 L C 0.466 177.351 176.870 0.026 0.000 1.157 221 L CA 0.769 55.623 54.840 0.023 0.000 0.889 221 L CB 0.183 42.255 42.059 0.021 0.000 1.158 221 L HN 0.661 nan 8.230 nan 0.000 0.473 222 I N 1.544 122.133 120.570 0.032 0.000 4.187 222 I HA 0.601 4.771 4.170 -0.000 0.000 0.326 222 I C 0.695 176.838 176.117 0.044 0.000 1.302 222 I CA 0.272 61.593 61.300 0.035 0.000 1.196 222 I CB 0.285 38.307 38.000 0.037 0.000 1.095 222 I HN 0.607 nan 8.210 nan 0.000 0.411 223 G N 1.512 110.342 108.800 0.050 0.000 2.559 223 G HA2 0.526 4.486 3.960 -0.000 0.000 0.291 223 G HA3 0.526 4.486 3.960 -0.000 0.000 0.291 223 G C -1.733 173.208 174.900 0.068 0.000 1.424 223 G CA -0.461 44.679 45.100 0.068 0.000 0.786 223 G HN -0.013 nan 8.290 nan 0.000 0.485 224 I N 2.068 122.692 120.570 0.089 0.000 2.390 224 I HA 0.248 4.418 4.170 -0.000 0.000 0.283 224 I C -0.545 175.640 176.117 0.115 0.000 1.016 224 I CA -1.281 60.070 61.300 0.085 0.000 1.151 224 I CB 1.009 39.055 38.000 0.077 0.000 1.293 224 I HN 0.329 nan 8.210 nan 0.000 0.458 225 N N 5.050 123.801 118.700 0.085 0.000 2.365 225 N HA 0.023 4.763 4.740 -0.000 0.000 0.265 225 N C 0.872 176.448 175.510 0.110 0.000 1.288 225 N CA 0.381 53.479 53.050 0.081 0.000 0.869 225 N CB 0.926 39.436 38.487 0.039 0.000 1.071 225 N HN 0.542 nan 8.380 nan 0.000 0.480 226 T N 0.046 114.682 114.554 0.136 0.000 3.182 226 T HA 0.378 4.728 4.350 -0.000 0.000 0.244 226 T C 0.506 175.276 174.700 0.117 0.000 0.981 226 T CA 0.449 62.667 62.100 0.196 0.000 1.182 226 T CB 0.344 69.395 68.868 0.305 0.000 1.043 226 T HN 0.622 nan 8.240 nan 0.000 0.424 227 A N 1.066 123.885 122.820 -0.002 0.000 2.569 227 A HA 0.873 5.193 4.320 -0.000 0.000 0.290 227 A C -1.578 176.042 177.584 0.060 0.000 1.136 227 A CA -0.980 51.044 52.037 -0.021 0.000 0.710 227 A CB 1.060 19.991 19.000 -0.115 0.000 1.303 227 A HN 0.544 nan 8.150 nan 0.000 0.413 228 I N -1.976 118.628 120.570 0.056 0.000 2.934 228 I HA 0.774 4.944 4.170 -0.000 0.000 0.306 228 I C -1.467 174.714 176.117 0.107 0.000 1.110 228 I CA -1.109 60.215 61.300 0.041 0.000 1.019 228 I CB 2.049 40.028 38.000 -0.034 0.000 1.227 228 I HN 0.517 nan 8.210 nan 0.000 0.434 229 L N 4.519 125.805 121.223 0.104 0.000 2.287 229 L HA 0.807 5.146 4.340 -0.000 0.000 0.280 229 L C -0.504 176.388 176.870 0.036 0.000 1.055 229 L CA -0.213 54.693 54.840 0.111 0.000 0.863 229 L CB 0.232 42.397 42.059 0.177 0.000 1.245 229 L HN 0.814 nan 8.230 nan 0.000 0.432 230 A N 5.525 128.362 122.820 0.027 0.000 2.385 230 A HA 0.730 5.050 4.320 -0.000 0.000 0.290 230 A C -2.095 175.500 177.584 0.019 0.000 1.094 230 A CA -0.856 51.192 52.037 0.018 0.000 0.729 230 A CB 1.008 20.019 19.000 0.018 0.000 1.194 230 A HN 0.601 nan 8.150 nan 0.000 0.442 231 P HA -0.038 nan 4.420 nan 0.000 0.226 231 P C 0.367 177.677 177.300 0.017 0.000 1.153 231 P CA 1.357 64.466 63.100 0.015 0.000 0.777 231 P CB 0.325 32.032 31.700 0.013 0.000 0.794 232 D N -2.765 117.648 120.400 0.022 0.000 2.513 232 D HA 0.142 4.782 4.640 -0.000 0.000 0.222 232 D C 1.122 177.446 176.300 0.040 0.000 1.210 232 D CA 0.151 54.167 54.000 0.026 0.000 0.825 232 D CB -0.397 40.418 40.800 0.024 0.000 1.037 232 D HN 0.119 nan 8.370 nan 0.000 0.506 233 G N 0.004 108.829 108.800 0.041 0.000 2.168 233 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.257 233 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.257 233 G C 0.483 175.438 174.900 0.091 0.000 0.997 233 G CA 0.074 45.209 45.100 0.058 0.000 0.708 233 G HN 0.837 nan 8.290 nan 0.000 0.520 234 G N -0.706 108.138 108.800 0.074 0.000 2.617 234 G HA2 0.562 4.522 3.960 -0.000 0.000 0.306 234 G HA3 0.562 4.522 3.960 -0.000 0.000 0.306 234 G C -0.382 174.550 174.900 0.054 0.000 1.360 234 G CA -0.096 45.060 45.100 0.094 0.000 0.983 234 G HN 0.628 nan 8.290 nan 0.000 0.496 235 N N 0.408 119.141 118.700 0.054 0.000 2.356 235 N HA 0.082 4.822 4.740 -0.000 0.000 0.252 235 N C 1.135 176.649 175.510 0.007 0.000 1.241 235 N CA 0.342 53.401 53.050 0.016 0.000 0.861 235 N CB 0.298 38.793 38.487 0.013 0.000 1.075 235 N HN 0.521 nan 8.380 nan 0.000 0.461 236 I N -0.118 120.443 120.570 -0.015 0.000 3.817 236 I HA 0.504 4.674 4.170 -0.000 0.000 0.325 236 I C 0.855 176.952 176.117 -0.034 0.000 1.550 236 I CA -0.340 60.950 61.300 -0.015 0.000 1.100 236 I CB 0.204 38.198 38.000 -0.008 0.000 1.216 236 I HN 0.687 nan 8.210 nan 0.000 0.481 237 G N 2.264 111.033 108.800 -0.052 0.000 2.159 237 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.227 237 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.227 237 G C -0.138 174.687 174.900 -0.124 0.000 0.986 237 G CA 0.056 45.114 45.100 -0.070 0.000 0.651 237 G HN 0.439 nan 8.290 nan 0.000 0.523 238 I N 1.451 121.920 120.570 -0.168 0.000 2.466 238 I HA 0.577 4.747 4.170 -0.000 0.000 0.279 238 I C 0.624 176.446 176.117 -0.491 0.000 1.033 238 I CA -0.434 60.675 61.300 -0.318 0.000 1.123 238 I CB 1.413 39.276 38.000 -0.228 0.000 1.237 238 I HN 0.177 nan 8.210 nan 0.000 0.460 239 G N 5.019 113.462 108.800 -0.595 0.000 2.498 239 G HA2 0.810 4.770 3.960 -0.000 0.000 0.312 239 G HA3 0.810 4.770 3.960 -0.000 0.000 0.312 239 G C -1.369 173.035 174.900 -0.827 0.000 1.230 239 G CA -0.404 44.355 45.100 -0.568 0.000 0.968 239 G HN 0.296 nan 8.290 nan 0.000 0.481 240 F N 0.115 119.951 119.950 -0.191 0.000 2.551 240 F HA 0.741 5.268 4.527 -0.000 0.000 0.316 240 F C 0.394 176.121 175.800 -0.121 0.000 1.089 240 F CA -0.781 57.061 58.000 -0.265 0.000 0.915 240 F CB 2.874 41.391 39.000 -0.805 0.000 1.186 240 F HN 0.677 nan 8.300 nan 0.000 0.456 241 A N 3.010 125.997 122.820 0.279 0.000 2.422 241 A HA 0.771 5.091 4.320 -0.000 0.000 0.302 241 A C -0.908 176.923 177.584 0.412 0.000 1.041 241 A CA -0.719 51.491 52.037 0.289 0.000 0.708 241 A CB 0.950 20.041 19.000 0.153 0.000 1.257 241 A HN 0.742 nan 8.150 nan 0.000 0.414 242 I N 2.941 123.718 120.570 0.345 0.000 2.517 242 I HA 0.171 4.341 4.170 -0.000 0.000 0.285 242 I C -2.037 174.149 176.117 0.115 0.000 1.106 242 I CA -1.479 59.941 61.300 0.199 0.000 1.402 242 I CB 0.881 38.961 38.000 0.134 0.000 1.399 242 I HN 0.374 nan 8.210 nan 0.000 0.535 243 P HA -0.054 nan 4.420 nan 0.000 0.265 243 P C 0.718 178.037 177.300 0.031 0.000 1.187 243 P CA 0.135 63.265 63.100 0.050 0.000 0.766 243 P CB 0.574 32.290 31.700 0.025 0.000 0.820 244 S N 2.118 117.836 115.700 0.030 0.000 2.383 244 S HA -0.225 4.245 4.470 -0.000 0.000 0.229 244 S C 1.520 176.124 174.600 0.005 0.000 1.030 244 S CA 1.518 59.730 58.200 0.019 0.000 1.002 244 S CB -1.089 62.123 63.200 0.020 0.000 0.829 244 S HN 0.341 nan 8.310 nan 0.000 0.467 245 N N 1.986 120.687 118.700 0.001 0.000 2.104 245 N HA 0.005 4.745 4.740 -0.000 0.000 0.190 245 N C 1.731 177.229 175.510 -0.021 0.000 1.024 245 N CA 1.778 54.822 53.050 -0.010 0.000 0.853 245 N CB -0.599 37.881 38.487 -0.011 0.000 1.008 245 N HN 0.497 nan 8.380 nan 0.000 0.424 246 M N -0.209 119.377 119.600 -0.023 0.000 2.159 246 M HA -0.090 4.390 4.480 -0.000 0.000 0.263 246 M C 1.860 178.141 176.300 -0.033 0.000 1.063 246 M CA 0.923 56.200 55.300 -0.038 0.000 1.110 246 M CB -0.092 32.481 32.600 -0.045 0.000 1.374 246 M HN -0.051 nan 8.290 nan 0.000 0.411 247 V N 0.362 120.267 119.914 -0.016 0.000 2.307 247 V HA -0.277 3.843 4.120 -0.000 0.000 0.245 247 V C 2.297 178.376 176.094 -0.025 0.000 1.045 247 V CA 1.792 64.084 62.300 -0.014 0.000 1.024 247 V CB -0.790 31.034 31.823 0.002 0.000 0.651 247 V HN 0.456 nan 8.190 nan 0.000 0.449 248 K N 0.379 120.766 120.400 -0.021 0.000 2.034 248 K HA -0.279 4.041 4.320 -0.000 0.000 0.214 248 K C 2.090 178.668 176.600 -0.035 0.000 1.051 248 K CA 2.265 58.536 56.287 -0.026 0.000 0.931 248 K CB -0.220 32.269 32.500 -0.019 0.000 0.715 248 K HN 0.450 nan 8.250 nan 0.000 0.446 249 N N 0.705 119.383 118.700 -0.036 0.000 2.084 249 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 249 N C 1.894 177.379 175.510 -0.042 0.000 1.030 249 N CA 1.178 54.204 53.050 -0.040 0.000 0.849 249 N CB -0.315 38.142 38.487 -0.050 0.000 1.012 249 N HN 0.197 nan 8.380 nan 0.000 0.423 250 L N 0.584 121.777 121.223 -0.049 0.000 2.027 250 L HA -0.132 4.208 4.340 -0.000 0.000 0.206 250 L C 2.518 179.359 176.870 -0.049 0.000 1.074 250 L CA 1.621 56.432 54.840 -0.048 0.000 0.745 250 L CB -1.104 40.927 42.059 -0.048 0.000 0.898 250 L HN 0.329 nan 8.230 nan 0.000 0.433 251 T N -2.729 111.788 114.554 -0.062 0.000 2.708 251 T HA -0.195 4.155 4.350 -0.000 0.000 0.266 251 T C 2.056 176.676 174.700 -0.133 0.000 1.037 251 T CA 1.378 63.418 62.100 -0.100 0.000 1.146 251 T CB -0.820 67.986 68.868 -0.103 0.000 0.865 251 T HN 0.436 nan 8.240 nan 0.000 0.435 252 S N 1.869 117.506 115.700 -0.104 0.000 2.420 252 S HA -0.254 4.216 4.470 -0.000 0.000 0.237 252 S C 2.168 176.700 174.600 -0.113 0.000 1.023 252 S CA 1.228 59.360 58.200 -0.112 0.000 0.991 252 S CB -0.747 62.411 63.200 -0.069 0.000 0.792 252 S HN 0.705 nan 8.310 nan 0.000 0.488 253 Q N 0.619 120.394 119.800 -0.042 0.000 2.062 253 Q HA 0.140 4.480 4.340 -0.000 0.000 0.196 253 Q C 2.398 178.406 176.000 0.013 0.000 0.967 253 Q CA 1.371 57.217 55.803 0.071 0.000 0.832 253 Q CB -0.335 28.496 28.738 0.155 0.000 0.899 253 Q HN 0.597 nan 8.270 nan 0.000 0.442 254 M N 0.355 119.935 119.600 -0.034 0.000 2.267 254 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 254 M C 2.148 178.361 176.300 -0.144 0.000 1.063 254 M CA 1.000 56.264 55.300 -0.059 0.000 1.090 254 M CB -0.260 32.293 32.600 -0.078 0.000 1.392 254 M HN 0.038 nan 8.290 nan 0.000 0.422 255 V N 0.286 120.053 119.914 -0.246 0.000 2.515 255 V HA -0.207 3.913 4.120 -0.000 0.000 0.250 255 V C 1.945 177.901 176.094 -0.229 0.000 1.058 255 V CA 1.794 63.900 62.300 -0.323 0.000 1.064 255 V CB -0.597 30.977 31.823 -0.416 0.000 0.675 255 V HN 0.500 nan 8.190 nan 0.000 0.461 256 E N -1.364 118.637 120.200 -0.331 0.000 2.162 256 E HA -0.020 4.330 4.350 -0.000 0.000 0.193 256 E C 1.848 178.170 176.600 -0.463 0.000 0.953 256 E CA 0.884 56.984 56.400 -0.500 0.000 0.849 256 E CB 0.048 29.221 29.700 -0.878 0.000 0.810 256 E HN 0.710 nan 8.360 nan 0.000 0.470 257 Y N -0.966 119.313 120.300 -0.036 0.000 2.498 257 Y HA 0.331 4.881 4.550 -0.000 0.000 0.259 257 Y C 1.715 177.601 175.900 -0.022 0.000 1.086 257 Y CA 0.324 58.408 58.100 -0.026 0.000 1.287 257 Y CB 0.848 39.290 38.460 -0.030 0.000 1.146 257 Y HN 0.141 nan 8.280 nan 0.000 0.523 258 G N 0.394 109.246 108.800 0.086 0.000 2.199 258 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.254 258 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.254 258 G C 0.183 175.116 174.900 0.055 0.000 0.982 258 G CA 0.522 45.651 45.100 0.050 0.000 0.632 258 G HN 0.518 nan 8.290 nan 0.000 0.529 259 Q N -1.635 118.219 119.800 0.090 0.000 2.854 259 Q HA 0.708 5.048 4.340 -0.000 0.000 0.331 259 Q C -0.671 175.367 176.000 0.065 0.000 0.859 259 Q CA -0.536 55.299 55.803 0.054 0.000 0.787 259 Q CB 1.727 30.483 28.738 0.031 0.000 1.410 259 Q HN 1.187 nan 8.270 nan 0.000 0.510 260 V N -2.458 117.461 119.914 0.009 0.000 2.384 260 V HA 0.841 4.961 4.120 -0.000 0.000 0.287 260 V C -0.287 175.755 176.094 -0.085 0.000 1.020 260 V CA -0.270 62.016 62.300 -0.024 0.000 0.850 260 V CB 0.277 32.072 31.823 -0.048 0.000 0.987 260 V HN 0.920 nan 8.190 nan 0.000 0.436 261 K N 3.255 123.562 120.400 -0.154 0.000 2.228 261 K HA 0.418 4.738 4.320 -0.000 0.000 0.284 261 K C 0.145 176.660 176.600 -0.141 0.000 1.088 261 K CA -0.328 55.841 56.287 -0.197 0.000 0.941 261 K CB 0.067 32.367 32.500 -0.332 0.000 1.158 261 K HN 0.894 nan 8.250 nan 0.000 0.438 262 R N 1.774 122.207 120.500 -0.113 0.000 2.248 262 R HA 0.402 4.742 4.340 -0.000 0.000 0.328 262 R C 0.520 176.766 176.300 -0.089 0.000 1.067 262 R CA 0.574 56.608 56.100 -0.110 0.000 0.924 262 R CB 0.807 31.057 30.300 -0.082 0.000 1.013 262 R HN 0.733 nan 8.270 nan 0.000 0.454 263 G N 3.269 112.011 108.800 -0.096 0.000 2.389 263 G HA2 0.427 4.387 3.960 -0.000 0.000 0.328 263 G HA3 0.427 4.387 3.960 -0.000 0.000 0.328 263 G C -1.125 173.741 174.900 -0.057 0.000 1.133 263 G CA -0.609 44.448 45.100 -0.072 0.000 0.891 263 G HN 0.719 nan 8.290 nan 0.000 0.485 264 E N 0.913 121.092 120.200 -0.036 0.000 2.336 264 E HA 0.448 4.798 4.350 -0.000 0.000 0.267 264 E C -0.355 176.232 176.600 -0.022 0.000 0.906 264 E CA -0.961 55.427 56.400 -0.019 0.000 0.781 264 E CB 1.708 31.410 29.700 0.004 0.000 1.261 264 E HN 0.165 nan 8.360 nan 0.000 0.436 265 L N 1.469 122.681 121.223 -0.020 0.000 2.341 265 L HA 0.246 4.586 4.340 -0.000 0.000 0.214 265 L C 1.383 178.248 176.870 -0.008 0.000 1.115 265 L CA 1.400 56.229 54.840 -0.019 0.000 0.820 265 L CB -0.409 41.635 42.059 -0.025 0.000 0.944 265 L HN 1.020 nan 8.230 nan 0.000 0.452 266 G N 1.019 109.820 108.800 0.002 0.000 2.341 266 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.278 266 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.278 266 G C -0.091 174.818 174.900 0.014 0.000 1.111 266 G CA 0.395 45.500 45.100 0.008 0.000 0.982 266 G HN 0.406 nan 8.290 nan 0.000 0.502 267 I N -2.712 117.878 120.570 0.033 0.000 2.647 267 I HA 0.897 5.067 4.170 -0.000 0.000 0.295 267 I C -0.078 176.096 176.117 0.095 0.000 1.078 267 I CA -1.890 59.437 61.300 0.045 0.000 1.048 267 I CB 1.677 39.702 38.000 0.041 0.000 1.239 267 I HN -0.029 nan 8.210 nan 0.000 0.421 268 M N 4.118 123.754 119.600 0.060 0.000 2.423 268 M HA 0.883 5.363 4.480 -0.000 0.000 0.335 268 M C 0.315 176.621 176.300 0.010 0.000 1.177 268 M CA -0.338 54.997 55.300 0.059 0.000 1.038 268 M CB 0.843 33.447 32.600 0.007 0.000 1.641 268 M HN 1.072 nan 8.290 nan 0.000 0.455 269 G N 0.267 108.996 108.800 -0.118 0.000 2.428 269 G HA2 0.573 4.532 3.960 -0.000 0.000 0.304 269 G HA3 0.573 4.532 3.960 -0.000 0.000 0.304 269 G C -1.702 172.681 174.900 -0.862 0.000 1.303 269 G CA -0.286 44.583 45.100 -0.385 0.000 0.825 269 G HN 0.783 nan 8.290 nan 0.000 0.484 270 T N -0.844 113.242 114.554 -0.780 0.000 2.739 270 T HA 0.495 4.845 4.350 -0.000 0.000 0.303 270 T C -1.540 172.979 174.700 -0.302 0.000 1.389 270 T CA -0.540 61.187 62.100 -0.622 0.000 1.001 270 T CB 1.692 70.419 68.868 -0.235 0.000 1.436 270 T HN 0.442 nan 8.240 nan 0.000 0.500 271 E N 1.738 121.858 120.200 -0.133 0.000 2.376 271 E HA 0.159 4.508 4.350 -0.000 0.000 0.266 271 E C -0.323 176.282 176.600 0.009 0.000 1.009 271 E CA -0.301 56.109 56.400 0.017 0.000 0.902 271 E CB 0.700 30.415 29.700 0.025 0.000 0.972 271 E HN 0.430 nan 8.360 nan 0.000 0.439 272 L N 4.995 126.253 121.223 0.057 0.000 2.312 272 L HA 0.112 4.452 4.340 -0.000 0.000 0.287 272 L C -0.302 176.563 176.870 -0.007 0.000 1.091 272 L CA -0.415 54.435 54.840 0.016 0.000 0.846 272 L CB -0.475 41.630 42.059 0.077 0.000 1.219 272 L HN 0.346 nan 8.230 nan 0.000 0.439 273 N N 1.486 120.159 118.700 -0.045 0.000 2.478 273 N HA 0.242 4.982 4.740 -0.000 0.000 0.275 273 N C 0.797 176.280 175.510 -0.045 0.000 1.221 273 N CA -0.128 52.901 53.050 -0.036 0.000 0.979 273 N CB 0.532 38.995 38.487 -0.040 0.000 1.202 273 N HN 0.337 nan 8.380 nan 0.000 0.564 274 S N -0.766 114.915 115.700 -0.032 0.000 2.368 274 S HA -0.180 4.290 4.470 -0.000 0.000 0.225 274 S C 1.175 175.747 174.600 -0.046 0.000 1.030 274 S CA 1.299 59.480 58.200 -0.031 0.000 0.999 274 S CB -0.484 62.704 63.200 -0.020 0.000 0.844 274 S HN 0.600 nan 8.310 nan 0.000 0.459 275 E N 0.584 120.753 120.200 -0.053 0.000 2.038 275 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 275 E C 2.166 178.712 176.600 -0.091 0.000 1.000 275 E CA 1.431 57.793 56.400 -0.062 0.000 0.803 275 E CB -0.376 29.288 29.700 -0.060 0.000 0.750 275 E HN 0.476 nan 8.360 nan 0.000 0.448 276 L N 0.558 121.705 121.223 -0.127 0.000 2.131 276 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 276 L C 2.341 179.097 176.870 -0.190 0.000 1.092 276 L CA 0.992 55.707 54.840 -0.207 0.000 0.759 276 L CB -0.177 41.700 42.059 -0.303 0.000 0.903 276 L HN 0.108 nan 8.230 nan 0.000 0.435 277 A N -0.020 122.727 122.820 -0.120 0.000 1.902 277 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 277 A C 2.246 179.796 177.584 -0.057 0.000 1.181 277 A CA 1.831 53.823 52.037 -0.074 0.000 0.623 277 A CB -0.352 18.625 19.000 -0.039 0.000 0.818 277 A HN 0.429 nan 8.150 nan 0.000 0.443 278 K N -0.254 120.112 120.400 -0.056 0.000 2.009 278 K HA -0.098 4.222 4.320 -0.000 0.000 0.210 278 K C 2.346 178.919 176.600 -0.045 0.000 1.049 278 K CA 1.296 57.558 56.287 -0.041 0.000 0.929 278 K CB -0.380 32.097 32.500 -0.038 0.000 0.714 278 K HN 0.428 nan 8.250 nan 0.000 0.440 279 A N 1.004 123.786 122.820 -0.065 0.000 1.902 279 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 279 A C 1.904 179.458 177.584 -0.050 0.000 1.181 279 A CA 1.431 53.431 52.037 -0.061 0.000 0.623 279 A CB -0.246 18.703 19.000 -0.085 0.000 0.818 279 A HN 0.163 nan 8.150 nan 0.000 0.443 280 M N -0.554 119.007 119.600 -0.065 0.000 2.563 280 M HA 0.113 4.593 4.480 -0.000 0.000 0.231 280 M C -0.145 176.158 176.300 0.005 0.000 1.136 280 M CA 0.299 55.586 55.300 -0.022 0.000 1.026 280 M CB -0.522 32.062 32.600 -0.028 0.000 1.597 280 M HN 0.271 nan 8.290 nan 0.000 0.495 281 K N 0.550 120.945 120.400 -0.007 0.000 3.148 281 K HA -0.129 4.191 4.320 -0.000 0.000 0.267 281 K C -0.745 175.862 176.600 0.011 0.000 0.996 281 K CA 0.232 56.521 56.287 0.002 0.000 0.737 281 K CB -2.458 30.047 32.500 0.008 0.000 1.308 281 K HN 0.214 nan 8.250 nan 0.000 0.470 282 V N 0.408 120.327 119.914 0.008 0.000 2.547 282 V HA 0.145 4.265 4.120 -0.000 0.000 0.299 282 V C 1.578 177.680 176.094 0.013 0.000 1.040 282 V CA -0.610 61.703 62.300 0.021 0.000 0.913 282 V CB 1.956 33.801 31.823 0.036 0.000 0.992 282 V HN 0.120 nan 8.190 nan 0.000 0.449 283 D N 2.398 122.809 120.400 0.019 0.000 2.085 283 D HA 0.021 4.661 4.640 -0.000 0.000 0.199 283 D C 1.177 177.486 176.300 0.015 0.000 0.981 283 D CA 1.433 55.442 54.000 0.014 0.000 0.834 283 D CB -0.037 40.773 40.800 0.016 0.000 0.992 283 D HN 0.725 nan 8.370 nan 0.000 0.457 284 A N 0.694 123.528 122.820 0.023 0.000 2.520 284 A HA 0.007 4.327 4.320 -0.000 0.000 0.245 284 A C 0.742 178.339 177.584 0.021 0.000 1.072 284 A CA 0.175 52.227 52.037 0.026 0.000 0.761 284 A CB 0.345 19.367 19.000 0.037 0.000 1.004 284 A HN 0.041 nan 8.150 nan 0.000 0.499 285 Q N 0.247 120.057 119.800 0.016 0.000 2.365 285 Q HA 0.232 4.572 4.340 -0.000 0.000 0.203 285 Q C 0.338 176.349 176.000 0.017 0.000 0.929 285 Q CA 0.747 56.556 55.803 0.009 0.000 0.948 285 Q CB 0.068 28.809 28.738 0.006 0.000 1.043 285 Q HN 0.683 nan 8.270 nan 0.000 0.505 286 R N -1.779 118.740 120.500 0.031 0.000 2.594 286 R HA 0.633 4.973 4.340 -0.000 0.000 0.265 286 R C -1.058 175.280 176.300 0.064 0.000 1.070 286 R CA 0.055 56.182 56.100 0.044 0.000 0.909 286 R CB 1.353 31.676 30.300 0.039 0.000 1.243 286 R HN 0.185 nan 8.270 nan 0.000 0.455 287 G N 0.820 109.673 108.800 0.089 0.000 2.362 287 G HA2 0.371 4.331 3.960 -0.000 0.000 0.288 287 G HA3 0.371 4.331 3.960 -0.000 0.000 0.288 287 G C -1.858 173.153 174.900 0.184 0.000 1.305 287 G CA -0.384 44.785 45.100 0.115 0.000 0.910 287 G HN 0.672 nan 8.290 nan 0.000 0.518 288 A N -0.311 122.642 122.820 0.220 0.000 2.260 288 A HA 0.701 5.021 4.320 -0.000 0.000 0.308 288 A C -0.734 177.039 177.584 0.315 0.000 1.254 288 A CA -0.371 51.897 52.037 0.386 0.000 0.874 288 A CB 0.328 19.570 19.000 0.403 0.000 1.153 288 A HN 1.687 nan 8.150 nan 0.000 0.527 289 F N 4.160 124.173 119.950 0.106 0.000 2.405 289 F HA 0.469 4.996 4.527 0.000 0.000 0.355 289 F C -0.071 175.736 175.800 0.012 0.000 1.121 289 F CA -0.492 57.523 58.000 0.025 0.000 1.112 289 F CB 1.160 40.139 39.000 -0.034 0.000 1.126 289 F HN 0.303 nan 8.300 nan 0.000 0.481 290 V N 7.035 126.566 119.914 -0.640 0.000 2.397 290 V HA -0.006 4.114 4.120 -0.000 0.000 0.262 290 V C 0.982 176.637 176.094 -0.733 0.000 1.047 290 V CA 0.539 62.550 62.300 -0.482 0.000 1.003 290 V CB 0.407 32.058 31.823 -0.286 0.000 1.037 290 V HN 1.003 nan 8.190 nan 0.000 0.480 291 S N 4.247 119.716 115.700 -0.386 0.000 2.371 291 S HA -0.038 4.432 4.470 -0.000 0.000 0.224 291 S C 0.645 175.160 174.600 -0.142 0.000 1.029 291 S CA 1.318 59.396 58.200 -0.203 0.000 0.978 291 S CB 0.081 63.247 63.200 -0.057 0.000 0.833 291 S HN 0.956 nan 8.310 nan 0.000 0.466 292 Q N -0.429 119.303 119.800 -0.113 0.000 2.666 292 Q HA 0.523 4.863 4.340 -0.000 0.000 0.276 292 Q C -1.301 174.670 176.000 -0.048 0.000 0.952 292 Q CA -1.059 54.702 55.803 -0.070 0.000 0.850 292 Q CB 1.641 30.356 28.738 -0.038 0.000 1.512 292 Q HN 0.172 nan 8.270 nan 0.000 0.395 293 V N -0.471 119.420 119.914 -0.039 0.000 2.513 293 V HA 0.654 4.774 4.120 -0.000 0.000 0.299 293 V C -0.321 175.764 176.094 -0.015 0.000 1.035 293 V CA -0.950 61.335 62.300 -0.024 0.000 0.889 293 V CB 1.123 32.929 31.823 -0.027 0.000 0.988 293 V HN 0.798 nan 8.190 nan 0.000 0.440 294 L N 5.075 126.293 121.223 -0.008 0.000 2.397 294 L HA 0.421 4.761 4.340 -0.000 0.000 0.271 294 L C -2.102 174.763 176.870 -0.008 0.000 1.148 294 L CA -1.479 53.358 54.840 -0.006 0.000 0.825 294 L CB 0.735 42.793 42.059 -0.001 0.000 1.117 294 L HN 0.445 nan 8.230 nan 0.000 0.456 295 P HA 0.097 nan 4.420 nan 0.000 0.271 295 P C -0.363 176.933 177.300 -0.008 0.000 1.216 295 P CA -0.030 63.065 63.100 -0.008 0.000 0.776 295 P CB 0.367 32.063 31.700 -0.007 0.000 0.881 296 N N -1.463 117.232 118.700 -0.009 0.000 2.776 296 N HA -0.134 4.606 4.740 -0.000 0.000 0.250 296 N C -0.357 175.147 175.510 -0.010 0.000 1.112 296 N CA 1.245 54.290 53.050 -0.009 0.000 0.733 296 N CB -1.923 36.559 38.487 -0.009 0.000 1.097 296 N HN 0.590 nan 8.380 nan 0.000 0.558 297 S N -1.842 113.852 115.700 -0.010 0.000 2.608 297 S HA 0.605 5.075 4.470 -0.000 0.000 0.291 297 S C 1.587 176.180 174.600 -0.013 0.000 1.146 297 S CA 0.113 58.307 58.200 -0.011 0.000 1.043 297 S CB 2.213 65.407 63.200 -0.009 0.000 1.037 297 S HN 0.256 nan 8.310 nan 0.000 0.520 298 S N 2.577 118.268 115.700 -0.015 0.000 2.372 298 S HA -0.228 4.242 4.470 -0.000 0.000 0.227 298 S C 2.106 176.697 174.600 -0.016 0.000 1.044 298 S CA 1.259 59.449 58.200 -0.017 0.000 1.050 298 S CB -1.552 61.636 63.200 -0.020 0.000 0.901 298 S HN 1.278 nan 8.310 nan 0.000 0.447 299 A N 2.701 125.512 122.820 -0.016 0.000 1.873 299 A HA 0.114 4.434 4.320 -0.000 0.000 0.218 299 A C 2.643 180.218 177.584 -0.016 0.000 1.193 299 A CA 2.468 54.495 52.037 -0.016 0.000 0.629 299 A CB -1.703 17.288 19.000 -0.015 0.000 0.826 299 A HN 1.015 nan 8.150 nan 0.000 0.447 300 A N 0.014 122.825 122.820 -0.015 0.000 1.892 300 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 300 A C 2.079 179.655 177.584 -0.013 0.000 1.188 300 A CA 2.026 54.054 52.037 -0.015 0.000 0.631 300 A CB -0.571 18.421 19.000 -0.013 0.000 0.822 300 A HN 0.604 nan 8.150 nan 0.000 0.447 301 K N -0.260 120.132 120.400 -0.013 0.000 2.209 301 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 301 K C 2.048 178.641 176.600 -0.012 0.000 1.048 301 K CA 1.050 57.330 56.287 -0.012 0.000 0.940 301 K CB -0.296 32.197 32.500 -0.012 0.000 0.729 301 K HN 0.456 nan 8.250 nan 0.000 0.451 302 A N 0.630 123.442 122.820 -0.013 0.000 2.067 302 A HA 0.142 4.461 4.320 -0.000 0.000 0.217 302 A C 1.541 179.117 177.584 -0.012 0.000 1.156 302 A CA 1.066 53.096 52.037 -0.013 0.000 0.683 302 A CB -0.199 18.792 19.000 -0.014 0.000 0.808 302 A HN 0.418 nan 8.150 nan 0.000 0.455 303 G N -1.156 107.636 108.800 -0.013 0.000 2.135 303 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.183 303 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.183 303 G C -0.027 174.863 174.900 -0.015 0.000 1.004 303 G CA -0.052 45.041 45.100 -0.013 0.000 0.677 303 G HN 0.379 nan 8.290 nan 0.000 0.512 304 I N 1.006 121.564 120.570 -0.018 0.000 2.416 304 I HA 0.304 4.474 4.170 -0.000 0.000 0.288 304 I C 0.698 176.796 176.117 -0.031 0.000 1.051 304 I CA 0.132 61.418 61.300 -0.024 0.000 1.375 304 I CB 0.916 38.901 38.000 -0.025 0.000 1.407 304 I HN -0.016 nan 8.210 nan 0.000 0.516 305 K N 4.721 125.098 120.400 -0.038 0.000 2.208 305 K HA 0.689 5.009 4.320 -0.000 0.000 0.247 305 K C -0.284 176.270 176.600 -0.077 0.000 0.953 305 K CA -0.828 55.432 56.287 -0.045 0.000 0.837 305 K CB 1.988 34.470 32.500 -0.030 0.000 1.131 305 K HN 0.665 nan 8.250 nan 0.000 0.431 306 A N 0.295 123.063 122.820 -0.087 0.000 2.492 306 A HA 0.378 4.698 4.320 -0.000 0.000 0.236 306 A C 1.144 178.633 177.584 -0.159 0.000 1.078 306 A CA 1.053 53.001 52.037 -0.148 0.000 0.773 306 A CB -0.714 18.221 19.000 -0.107 0.000 1.023 306 A HN 0.959 nan 8.150 nan 0.000 0.504 307 G N 0.625 109.235 108.800 -0.317 0.000 2.184 307 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.264 307 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.264 307 G C -0.147 174.694 174.900 -0.097 0.000 0.975 307 G CA 0.571 45.574 45.100 -0.162 0.000 0.642 307 G HN 0.903 nan 8.290 nan 0.000 0.536 308 D N -0.477 119.809 120.400 -0.190 0.000 2.283 308 D HA 0.566 5.206 4.640 -0.000 0.000 0.248 308 D C 0.228 176.499 176.300 -0.048 0.000 1.072 308 D CA -0.119 53.837 54.000 -0.074 0.000 0.929 308 D CB 1.856 42.618 40.800 -0.064 0.000 1.182 308 D HN 0.132 nan 8.370 nan 0.000 0.433 309 V N 2.882 122.828 119.914 0.054 0.000 2.378 309 V HA 0.313 4.433 4.120 -0.000 0.000 0.288 309 V C 0.128 176.266 176.094 0.073 0.000 1.016 309 V CA -0.735 61.631 62.300 0.110 0.000 0.840 309 V CB 1.226 33.145 31.823 0.159 0.000 0.994 309 V HN 0.395 nan 8.190 nan 0.000 0.431 310 I N 4.741 125.357 120.570 0.077 0.000 2.416 310 I HA 0.252 4.422 4.170 -0.000 0.000 0.288 310 I C 1.376 177.527 176.117 0.056 0.000 1.051 310 I CA 0.150 61.481 61.300 0.053 0.000 1.375 310 I CB 1.581 39.607 38.000 0.043 0.000 1.407 310 I HN 0.817 nan 8.210 nan 0.000 0.516 311 T N -0.102 114.474 114.554 0.037 0.000 2.955 311 T HA 0.168 4.518 4.350 -0.000 0.000 0.251 311 T C 0.500 175.213 174.700 0.022 0.000 1.002 311 T CA 0.061 62.182 62.100 0.034 0.000 0.970 311 T CB 0.279 69.166 68.868 0.032 0.000 1.091 311 T HN 0.621 nan 8.240 nan 0.000 0.495 312 S N 0.650 116.358 115.700 0.013 0.000 2.579 312 S HA 0.763 5.233 4.470 -0.000 0.000 0.272 312 S C -1.853 172.744 174.600 -0.005 0.000 1.141 312 S CA -0.995 57.208 58.200 0.004 0.000 0.843 312 S CB 2.210 65.413 63.200 0.005 0.000 1.122 312 S HN 0.362 nan 8.310 nan 0.000 0.468 313 L N 2.134 123.351 121.223 -0.010 0.000 2.446 313 L HA 0.629 4.969 4.340 -0.000 0.000 0.268 313 L C -0.370 176.490 176.870 -0.016 0.000 0.975 313 L CA 0.235 55.064 54.840 -0.018 0.000 0.848 313 L CB 0.569 42.611 42.059 -0.028 0.000 1.225 313 L HN 0.867 nan 8.230 nan 0.000 0.410 314 N N 4.039 122.730 118.700 -0.015 0.000 2.714 314 N HA -0.207 4.533 4.740 -0.000 0.000 0.250 314 N C 0.966 176.471 175.510 -0.008 0.000 1.117 314 N CA 1.588 54.630 53.050 -0.013 0.000 0.719 314 N CB -1.209 37.269 38.487 -0.016 0.000 1.081 314 N HN 1.313 nan 8.380 nan 0.000 0.557 315 G N -1.448 107.349 108.800 -0.006 0.000 2.399 315 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.216 315 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.216 315 G C -0.059 174.840 174.900 -0.001 0.000 1.096 315 G CA 0.365 45.463 45.100 -0.003 0.000 0.650 315 G HN 0.294 nan 8.290 nan 0.000 0.512 316 K N 2.559 122.957 120.400 -0.003 0.000 2.416 316 K HA 0.362 4.682 4.320 -0.000 0.000 0.283 316 K C -2.255 174.346 176.600 0.000 0.000 1.037 316 K CA -1.370 54.916 56.287 -0.001 0.000 0.995 316 K CB 0.724 33.222 32.500 -0.004 0.000 0.938 316 K HN 0.240 nan 8.250 nan 0.000 0.475 317 P HA 0.028 nan 4.420 nan 0.000 0.268 317 P C -0.187 177.119 177.300 0.009 0.000 1.208 317 P CA -0.311 62.794 63.100 0.009 0.000 0.777 317 P CB 0.411 32.118 31.700 0.012 0.000 0.875 318 I N 1.510 122.088 120.570 0.014 0.000 2.336 318 I HA 0.130 4.300 4.170 -0.000 0.000 0.292 318 I C 1.305 177.438 176.117 0.026 0.000 0.991 318 I CA 0.192 61.500 61.300 0.014 0.000 1.227 318 I CB 1.056 39.065 38.000 0.015 0.000 1.366 318 I HN 0.348 nan 8.210 nan 0.000 0.466 319 S N 4.074 119.789 115.700 0.025 0.000 2.377 319 S HA 0.097 4.567 4.470 -0.000 0.000 0.223 319 S C 0.632 175.261 174.600 0.049 0.000 1.030 319 S CA 0.687 58.907 58.200 0.034 0.000 0.970 319 S CB -0.491 62.728 63.200 0.033 0.000 0.830 319 S HN 0.827 nan 8.310 nan 0.000 0.473 320 S N -1.157 114.575 115.700 0.054 0.000 2.636 320 S HA 0.546 5.016 4.470 -0.000 0.000 0.268 320 S C -0.005 174.665 174.600 0.117 0.000 1.159 320 S CA -0.552 57.704 58.200 0.094 0.000 0.815 320 S CB 0.122 63.376 63.200 0.090 0.000 1.130 320 S HN 0.120 nan 8.310 nan 0.000 0.471 321 F N 1.701 121.665 119.950 0.023 0.000 2.134 321 F HA 0.127 4.654 4.527 -0.000 0.000 0.299 321 F C 2.518 178.323 175.800 0.009 0.000 1.097 321 F CA 2.060 60.074 58.000 0.022 0.000 1.264 321 F CB -0.734 38.286 39.000 0.033 0.000 1.001 321 F HN 0.820 nan 8.300 nan 0.000 0.479 322 A N 0.373 123.302 122.820 0.181 0.000 1.940 322 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 322 A C 2.382 179.939 177.584 -0.045 0.000 1.176 322 A CA 1.821 53.895 52.037 0.061 0.000 0.631 322 A CB -1.516 17.527 19.000 0.073 0.000 0.814 322 A HN 0.511 nan 8.150 nan 0.000 0.446 323 A N -0.469 122.332 122.820 -0.031 0.000 1.855 323 A HA -0.000 4.320 4.320 -0.000 0.000 0.215 323 A C 2.119 179.654 177.584 -0.082 0.000 1.191 323 A CA 1.628 53.637 52.037 -0.048 0.000 0.613 323 A CB -0.708 18.281 19.000 -0.019 0.000 0.829 323 A HN 0.751 nan 8.150 nan 0.000 0.442 324 L N 0.081 121.231 121.223 -0.122 0.000 2.079 324 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 324 L C 2.438 179.190 176.870 -0.197 0.000 1.081 324 L CA 2.467 57.208 54.840 -0.164 0.000 0.752 324 L CB -0.554 41.376 42.059 -0.214 0.000 0.896 324 L HN 0.490 nan 8.230 nan 0.000 0.433 325 R N -0.681 119.657 120.500 -0.271 0.000 2.081 325 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 325 R C 2.146 178.512 176.300 0.110 0.000 1.131 325 R CA 1.434 57.437 56.100 -0.162 0.000 0.960 325 R CB -0.378 29.793 30.300 -0.215 0.000 0.856 325 R HN 0.509 nan 8.270 nan 0.000 0.436 326 A N 0.765 123.631 122.820 0.077 0.000 1.930 326 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 326 A C 2.043 179.620 177.584 -0.011 0.000 1.175 326 A CA 0.970 53.093 52.037 0.142 0.000 0.627 326 A CB -0.321 18.681 19.000 0.004 0.000 0.815 326 A HN 0.390 nan 8.150 nan 0.000 0.443 327 Q N 0.010 119.779 119.800 -0.052 0.000 1.948 327 Q HA -0.181 4.159 4.340 -0.000 0.000 0.205 327 Q C 2.406 178.343 176.000 -0.106 0.000 0.992 327 Q CA 2.349 58.106 55.803 -0.077 0.000 0.849 327 Q CB -1.283 27.414 28.738 -0.069 0.000 0.918 327 Q HN 0.773 nan 8.270 nan 0.000 0.421 328 V N -1.533 118.319 119.914 -0.103 0.000 2.594 328 V HA -0.023 4.097 4.120 -0.000 0.000 0.253 328 V C 2.105 178.085 176.094 -0.189 0.000 1.069 328 V CA 2.077 64.307 62.300 -0.117 0.000 1.082 328 V CB -1.528 30.239 31.823 -0.093 0.000 0.680 328 V HN 0.340 nan 8.190 nan 0.000 0.469 329 G N 0.883 109.516 108.800 -0.278 0.000 2.509 329 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 329 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 329 G C 1.537 176.023 174.900 -0.690 0.000 1.124 329 G CA 1.454 46.108 45.100 -0.744 0.000 0.776 329 G HN 0.744 nan 8.290 nan 0.000 0.547 330 T N -2.489 111.834 114.554 -0.386 0.000 3.040 330 T HA 0.411 4.761 4.350 -0.000 0.000 0.250 330 T C 1.041 175.640 174.700 -0.168 0.000 1.058 330 T CA -0.337 61.608 62.100 -0.260 0.000 0.988 330 T CB 0.011 68.772 68.868 -0.177 0.000 0.993 330 T HN 0.095 nan 8.240 nan 0.000 0.519 331 M N 2.492 121.998 119.600 -0.155 0.000 2.235 331 M HA 0.404 4.884 4.480 -0.000 0.000 0.351 331 M C -2.555 173.685 176.300 -0.099 0.000 1.178 331 M CA -2.170 53.067 55.300 -0.104 0.000 1.143 331 M CB 0.600 33.148 32.600 -0.088 0.000 1.530 331 M HN -0.109 nan 8.290 nan 0.000 0.461 332 P HA 0.138 nan 4.420 nan 0.000 0.274 332 P C -0.686 176.568 177.300 -0.077 0.000 1.231 332 P CA -0.535 62.526 63.100 -0.065 0.000 0.790 332 P CB 0.366 32.060 31.700 -0.011 0.000 0.951 333 V N 1.815 121.668 119.914 -0.102 0.000 2.788 333 V HA 0.210 4.330 4.120 -0.000 0.000 0.307 333 V C 1.765 177.819 176.094 -0.067 0.000 1.069 333 V CA 1.985 64.231 62.300 -0.091 0.000 1.173 333 V CB -0.578 31.177 31.823 -0.112 0.000 0.925 333 V HN 1.049 nan 8.190 nan 0.000 0.492 334 G N 3.546 112.315 108.800 -0.052 0.000 2.199 334 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.254 334 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.254 334 G C 0.421 175.304 174.900 -0.029 0.000 0.982 334 G CA 0.142 45.220 45.100 -0.037 0.000 0.632 334 G HN 0.799 nan 8.290 nan 0.000 0.529 335 S N 1.629 117.309 115.700 -0.034 0.000 2.546 335 S HA 0.481 4.951 4.470 -0.000 0.000 0.290 335 S C 0.747 175.331 174.600 -0.027 0.000 1.262 335 S CA 0.862 59.045 58.200 -0.029 0.000 1.083 335 S CB 0.921 64.099 63.200 -0.036 0.000 0.859 335 S HN 1.212 nan 8.310 nan 0.000 0.495 336 K N 2.770 123.158 120.400 -0.021 0.000 2.297 336 K HA 0.551 4.871 4.320 -0.000 0.000 0.286 336 K C -0.471 176.117 176.600 -0.021 0.000 1.053 336 K CA -0.544 55.731 56.287 -0.020 0.000 0.940 336 K CB -0.219 32.272 32.500 -0.015 0.000 1.019 336 K HN 0.637 nan 8.250 nan 0.000 0.475 337 L N -1.423 119.786 121.223 -0.022 0.000 2.409 337 L HA 0.887 5.227 4.340 -0.000 0.000 0.255 337 L C -0.116 176.741 176.870 -0.020 0.000 1.027 337 L CA -0.594 54.232 54.840 -0.023 0.000 0.834 337 L CB 1.883 43.924 42.059 -0.030 0.000 1.426 337 L HN 0.594 nan 8.230 nan 0.000 0.411 338 T N -0.326 114.217 114.554 -0.018 0.000 2.848 338 T HA 0.807 5.157 4.350 -0.000 0.000 0.285 338 T C -0.609 174.082 174.700 -0.015 0.000 0.995 338 T CA -0.556 61.535 62.100 -0.015 0.000 0.970 338 T CB 1.061 69.922 68.868 -0.011 0.000 0.976 338 T HN 0.721 nan 8.240 nan 0.000 0.441 339 L N 2.316 123.531 121.223 -0.013 0.000 2.334 339 L HA 0.775 5.115 4.340 -0.000 0.000 0.273 339 L C 0.755 177.622 176.870 -0.005 0.000 1.013 339 L CA -1.235 53.599 54.840 -0.011 0.000 0.816 339 L CB 2.012 44.062 42.059 -0.014 0.000 1.278 339 L HN 0.998 nan 8.230 nan 0.000 0.431 340 G N 2.557 111.356 108.800 -0.001 0.000 2.415 340 G HA2 0.580 4.540 3.960 -0.000 0.000 0.317 340 G HA3 0.580 4.540 3.960 -0.000 0.000 0.317 340 G C -0.885 174.021 174.900 0.010 0.000 1.152 340 G CA -0.231 44.872 45.100 0.005 0.000 0.956 340 G HN 0.165 nan 8.290 nan 0.000 0.458 341 L N 1.426 122.655 121.223 0.009 0.000 2.365 341 L HA 0.680 5.020 4.340 -0.000 0.000 0.267 341 L C -0.252 176.630 176.870 0.020 0.000 1.033 341 L CA -1.056 53.792 54.840 0.014 0.000 0.802 341 L CB 1.956 44.018 42.059 0.005 0.000 1.267 341 L HN 0.370 nan 8.230 nan 0.000 0.457 342 L N 1.967 123.207 121.223 0.028 0.000 2.471 342 L HA 0.521 4.861 4.340 -0.000 0.000 0.263 342 L C -0.895 175.998 176.870 0.038 0.000 0.985 342 L CA -0.277 54.583 54.840 0.033 0.000 0.868 342 L CB 0.651 42.736 42.059 0.043 0.000 1.203 342 L HN 0.689 nan 8.230 nan 0.000 0.429 343 R N 2.071 122.588 120.500 0.028 0.000 2.480 343 R HA 0.663 5.003 4.340 -0.000 0.000 0.306 343 R C -0.962 175.354 176.300 0.027 0.000 0.958 343 R CA -0.645 55.472 56.100 0.029 0.000 0.861 343 R CB 1.240 31.549 30.300 0.016 0.000 1.171 343 R HN 0.436 nan 8.270 nan 0.000 0.445 344 D N 2.568 122.988 120.400 0.034 0.000 2.723 344 D HA -0.169 4.471 4.640 -0.000 0.000 0.236 344 D C 0.827 177.141 176.300 0.023 0.000 1.138 344 D CA 1.914 55.930 54.000 0.027 0.000 0.676 344 D CB -1.181 39.632 40.800 0.020 0.000 1.069 344 D HN 1.168 nan 8.370 nan 0.000 0.430 345 G N -0.295 108.521 108.800 0.026 0.000 2.203 345 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.263 345 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.263 345 G C 0.192 175.103 174.900 0.018 0.000 1.012 345 G CA 0.949 46.062 45.100 0.022 0.000 0.749 345 G HN 0.499 nan 8.290 nan 0.000 0.512 346 K N -0.136 120.274 120.400 0.018 0.000 2.345 346 K HA 0.376 4.696 4.320 -0.000 0.000 0.255 346 K C -0.081 176.527 176.600 0.014 0.000 0.934 346 K CA -0.864 55.431 56.287 0.014 0.000 0.801 346 K CB 1.372 33.879 32.500 0.011 0.000 1.137 346 K HN 0.043 nan 8.250 nan 0.000 0.424 347 Q N 2.385 122.192 119.800 0.012 0.000 2.304 347 Q HA 0.229 4.569 4.340 -0.000 0.000 0.260 347 Q C -0.747 175.258 176.000 0.008 0.000 0.965 347 Q CA -0.025 55.785 55.803 0.011 0.000 0.898 347 Q CB 1.355 30.099 28.738 0.010 0.000 1.196 347 Q HN 0.345 nan 8.270 nan 0.000 0.402 348 V N 3.956 123.874 119.914 0.008 0.000 2.735 348 V HA 0.460 4.580 4.120 -0.000 0.000 0.310 348 V C -0.453 175.642 176.094 0.003 0.000 1.061 348 V CA -1.058 61.244 62.300 0.004 0.000 0.913 348 V CB 2.393 34.218 31.823 0.003 0.000 1.005 348 V HN 0.660 nan 8.190 nan 0.000 0.428 349 N N 1.661 120.361 118.700 0.000 0.000 2.321 349 N HA 0.762 5.502 4.740 -0.000 0.000 0.299 349 N C -1.258 174.250 175.510 -0.004 0.000 1.048 349 N CA -0.307 52.742 53.050 -0.002 0.000 0.836 349 N CB 2.425 40.911 38.487 -0.001 0.000 1.269 349 N HN 0.509 nan 8.380 nan 0.000 0.486 350 V N 1.825 121.735 119.914 -0.006 0.000 2.841 350 V HA 0.487 4.607 4.120 -0.000 0.000 0.310 350 V C -1.362 174.726 176.094 -0.010 0.000 1.090 350 V CA -0.789 61.506 62.300 -0.008 0.000 0.930 350 V CB 2.162 33.979 31.823 -0.010 0.000 1.014 350 V HN 0.568 nan 8.190 nan 0.000 0.425 351 N N 5.411 124.104 118.700 -0.010 0.000 2.419 351 N HA 0.657 5.397 4.740 -0.000 0.000 0.277 351 N C -0.906 174.596 175.510 -0.014 0.000 1.006 351 N CA -0.140 52.903 53.050 -0.012 0.000 0.923 351 N CB 1.878 40.359 38.487 -0.010 0.000 1.140 351 N HN 0.604 nan 8.380 nan 0.000 0.488 352 L N 0.448 121.661 121.223 -0.017 0.000 2.283 352 L HA 0.550 4.890 4.340 -0.000 0.000 0.259 352 L C -0.140 176.717 176.870 -0.021 0.000 1.027 352 L CA -0.693 54.136 54.840 -0.019 0.000 0.828 352 L CB 2.284 44.329 42.059 -0.023 0.000 1.380 352 L HN 0.456 nan 8.230 nan 0.000 0.425 353 E N 1.365 121.551 120.200 -0.023 0.000 2.274 353 E HA 0.350 4.700 4.350 -0.000 0.000 0.269 353 E C -1.413 175.169 176.600 -0.030 0.000 0.891 353 E CA -0.602 55.783 56.400 -0.025 0.000 0.784 353 E CB 1.604 31.291 29.700 -0.022 0.000 1.225 353 E HN 0.442 nan 8.360 nan 0.000 0.412 354 L N 3.265 124.467 121.223 -0.036 0.000 2.506 354 L HA 0.084 4.424 4.340 -0.000 0.000 0.281 354 L C 0.354 177.200 176.870 -0.041 0.000 1.228 354 L CA 0.777 55.592 54.840 -0.042 0.000 0.850 354 L CB 0.451 42.478 42.059 -0.053 0.000 1.110 354 L HN 0.644 nan 8.230 nan 0.000 0.496 355 Q N 1.288 121.065 119.800 -0.039 0.000 2.528 355 Q HA 0.297 4.637 4.340 -0.000 0.000 0.289 355 Q C -1.037 174.940 176.000 -0.038 0.000 1.091 355 Q CA -0.873 54.908 55.803 -0.037 0.000 0.797 355 Q CB 2.459 31.180 28.738 -0.028 0.000 1.466 355 Q HN 0.499 nan 8.270 nan 0.000 0.436 356 Q N 0.685 120.462 119.800 -0.038 0.000 2.392 356 Q HA 0.177 4.516 4.340 -0.000 0.000 0.262 356 Q C -0.648 175.338 176.000 -0.022 0.000 1.003 356 Q CA 0.103 55.884 55.803 -0.036 0.000 0.888 356 Q CB 0.833 29.549 28.738 -0.037 0.000 1.260 356 Q HN 0.609 nan 8.270 nan 0.000 0.435 369 N N -0.072 118.624 118.700 -0.006 0.000 2.446 369 N HA 0.817 5.557 4.740 -0.000 0.000 0.272 369 N C -0.680 174.827 175.510 -0.006 0.000 1.127 369 N CA -0.190 52.857 53.050 -0.006 0.000 0.896 369 N CB 1.814 40.298 38.487 -0.004 0.000 1.658 369 N HN 2.471 nan 8.380 nan 0.000 0.483 370 G N 0.738 109.534 108.800 -0.006 0.000 2.530 370 G HA2 0.661 4.621 3.960 -0.000 0.000 0.316 370 G HA3 0.661 4.621 3.960 -0.000 0.000 0.316 370 G C -1.080 173.817 174.900 -0.005 0.000 1.298 370 G CA -0.213 44.883 45.100 -0.006 0.000 0.948 370 G HN 0.622 nan 8.290 nan 0.000 0.486 371 I N 1.818 122.386 120.570 -0.004 0.000 2.466 371 I HA 0.381 4.551 4.170 -0.000 0.000 0.289 371 I C 0.013 176.128 176.117 -0.002 0.000 1.026 371 I CA -0.730 60.568 61.300 -0.002 0.000 1.078 371 I CB 1.610 39.609 38.000 -0.001 0.000 1.249 371 I HN 0.572 nan 8.210 nan 0.000 0.429 372 E N 4.394 124.594 120.200 -0.001 0.000 2.389 372 E HA -0.229 4.121 4.350 -0.000 0.000 0.243 372 E C 1.064 177.663 176.600 -0.001 0.000 1.154 372 E CA 1.019 57.419 56.400 -0.000 0.000 0.723 372 E CB -1.441 28.260 29.700 0.002 0.000 1.261 372 E HN 1.182 nan 8.360 nan 0.000 0.390 373 G N -1.530 107.268 108.800 -0.003 0.000 2.143 373 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.248 373 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.248 373 G C 0.256 175.153 174.900 -0.004 0.000 0.991 373 G CA 0.537 45.635 45.100 -0.004 0.000 0.689 373 G HN 1.148 nan 8.290 nan 0.000 0.522 374 A N -0.859 121.959 122.820 -0.004 0.000 2.330 374 A HA 0.924 5.244 4.320 -0.000 0.000 0.313 374 A C -0.071 177.509 177.584 -0.006 0.000 1.124 374 A CA 0.895 52.929 52.037 -0.005 0.000 0.774 374 A CB 1.216 20.214 19.000 -0.004 0.000 1.198 374 A HN 1.721 nan 8.150 nan 0.000 0.465 375 E N 2.631 122.827 120.200 -0.007 0.000 2.146 375 E HA 0.699 5.049 4.350 -0.000 0.000 0.282 375 E C -0.436 176.160 176.600 -0.008 0.000 0.989 375 E CA -0.288 56.108 56.400 -0.007 0.000 0.799 375 E CB 0.746 30.441 29.700 -0.008 0.000 1.088 375 E HN 0.743 nan 8.360 nan 0.000 0.397 376 M N 0.814 120.409 119.600 -0.008 0.000 2.745 376 M HA 0.737 5.217 4.480 -0.000 0.000 0.290 376 M C 0.111 176.406 176.300 -0.008 0.000 1.262 376 M CA -0.855 54.440 55.300 -0.009 0.000 0.795 376 M CB 2.625 35.219 32.600 -0.010 0.000 1.758 376 M HN 0.706 nan 8.290 nan 0.000 0.461 377 S N -1.019 114.676 115.700 -0.009 0.000 2.757 377 S HA 0.594 5.064 4.470 -0.000 0.000 0.285 377 S C -1.500 173.094 174.600 -0.009 0.000 1.196 377 S CA -1.129 57.066 58.200 -0.008 0.000 0.856 377 S CB 1.183 64.378 63.200 -0.008 0.000 1.212 377 S HN 0.636 nan 8.310 nan 0.000 0.516 378 N N 0.911 119.606 118.700 -0.008 0.000 2.476 378 N HA 0.445 5.185 4.740 -0.000 0.000 0.275 378 N C -0.984 174.520 175.510 -0.009 0.000 1.190 378 N CA -0.469 52.576 53.050 -0.009 0.000 0.977 378 N CB 1.037 39.520 38.487 -0.007 0.000 1.200 378 N HN 0.653 nan 8.380 nan 0.000 0.515 379 K N 0.178 120.572 120.400 -0.010 0.000 2.323 379 K HA 0.420 4.740 4.320 -0.000 0.000 0.259 379 K C 0.739 177.334 176.600 -0.009 0.000 0.947 379 K CA -0.417 55.864 56.287 -0.010 0.000 0.819 379 K CB 0.810 33.303 32.500 -0.012 0.000 1.109 379 K HN 0.630 nan 8.250 nan 0.000 0.429 380 G N 2.624 111.419 108.800 -0.007 0.000 2.702 380 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.342 380 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.342 380 G C -0.269 174.628 174.900 -0.006 0.000 1.258 380 G CA 0.851 45.947 45.100 -0.006 0.000 0.990 380 G HN 0.812 nan 8.290 nan 0.000 0.548 381 K N -0.238 120.159 120.400 -0.006 0.000 2.521 381 K HA 0.600 4.920 4.320 -0.000 0.000 0.248 381 K C 0.178 176.775 176.600 -0.005 0.000 0.978 381 K CA 0.615 56.899 56.287 -0.005 0.000 0.947 381 K CB 0.457 32.955 32.500 -0.004 0.000 1.165 381 K HN 1.151 nan 8.250 nan 0.000 0.445 382 D N 1.760 122.156 120.400 -0.006 0.000 2.708 382 D HA -0.129 4.511 4.640 -0.000 0.000 0.236 382 D C 0.386 176.682 176.300 -0.008 0.000 1.146 382 D CA 1.204 55.200 54.000 -0.006 0.000 0.662 382 D CB -0.451 40.346 40.800 -0.005 0.000 1.059 382 D HN 0.688 nan 8.370 nan 0.000 0.428 383 Q N -0.546 119.248 119.800 -0.009 0.000 2.189 383 Q HA 0.470 4.810 4.340 -0.000 0.000 0.221 383 Q C 1.255 177.246 176.000 -0.015 0.000 0.848 383 Q CA 0.556 56.352 55.803 -0.011 0.000 1.007 383 Q CB 0.860 29.591 28.738 -0.011 0.000 1.116 383 Q HN 0.536 nan 8.270 nan 0.000 0.481 384 G N -0.213 108.578 108.800 -0.015 0.000 2.631 384 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.504 384 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.504 384 G C -0.907 173.982 174.900 -0.017 0.000 1.306 384 G CA -0.706 44.383 45.100 -0.019 0.000 0.897 384 G HN 0.036 nan 8.290 nan 0.000 0.520 385 V N 0.802 120.704 119.914 -0.020 0.000 2.277 385 V HA 0.507 4.627 4.120 -0.000 0.000 0.269 385 V C 1.004 177.086 176.094 -0.020 0.000 1.036 385 V CA -0.132 62.157 62.300 -0.017 0.000 0.821 385 V CB 0.788 32.601 31.823 -0.016 0.000 1.052 385 V HN 1.205 nan 8.190 nan 0.000 0.462 386 V N 6.839 126.743 119.914 -0.017 0.000 2.686 386 V HA 0.358 4.478 4.120 -0.000 0.000 0.295 386 V C 0.187 176.272 176.094 -0.015 0.000 1.055 386 V CA 0.143 62.433 62.300 -0.017 0.000 1.050 386 V CB 1.909 33.723 31.823 -0.015 0.000 0.984 386 V HN 0.567 nan 8.190 nan 0.000 0.482 387 V N 7.884 127.789 119.914 -0.016 0.000 2.406 387 V HA 0.256 4.375 4.120 -0.000 0.000 0.272 387 V C 0.828 176.916 176.094 -0.011 0.000 1.043 387 V CA 0.078 62.370 62.300 -0.013 0.000 0.915 387 V CB 0.677 32.492 31.823 -0.013 0.000 0.988 387 V HN 1.050 nan 8.190 nan 0.000 0.466 388 N N 3.604 122.299 118.700 -0.010 0.000 2.132 388 N HA 0.001 4.741 4.740 -0.000 0.000 0.187 388 N C 0.486 175.992 175.510 -0.008 0.000 1.038 388 N CA 0.631 53.676 53.050 -0.009 0.000 0.846 388 N CB 0.086 38.569 38.487 -0.008 0.000 1.012 388 N HN 0.610 nan 8.380 nan 0.000 0.429 389 N N -0.524 118.171 118.700 -0.007 0.000 2.331 389 N HA 0.336 5.076 4.740 -0.000 0.000 0.280 389 N C -1.971 173.535 175.510 -0.006 0.000 1.155 389 N CA -0.505 52.541 53.050 -0.007 0.000 0.822 389 N CB 1.941 40.424 38.487 -0.006 0.000 1.619 389 N HN -0.202 nan 8.380 nan 0.000 0.476 390 V N 0.009 119.920 119.914 -0.006 0.000 2.715 390 V HA 0.869 4.989 4.120 -0.000 0.000 0.310 390 V C 0.422 176.514 176.094 -0.004 0.000 1.054 390 V CA -1.046 61.251 62.300 -0.005 0.000 0.928 390 V CB 1.026 32.847 31.823 -0.004 0.000 1.007 390 V HN 0.786 nan 8.190 nan 0.000 0.437 391 K N 0.667 121.065 120.400 -0.004 0.000 2.159 391 K HA 0.728 5.048 4.320 -0.000 0.000 0.266 391 K C 0.290 176.889 176.600 -0.002 0.000 0.975 391 K CA -0.143 56.142 56.287 -0.003 0.000 0.865 391 K CB 1.144 33.642 32.500 -0.003 0.000 1.087 391 K HN 1.057 nan 8.250 nan 0.000 0.446 392 T N -1.454 113.099 114.554 -0.002 0.000 2.766 392 T HA 0.452 4.802 4.350 -0.000 0.000 0.295 392 T C 1.449 176.148 174.700 -0.001 0.000 1.024 392 T CA 0.673 62.772 62.100 -0.001 0.000 1.018 392 T CB 0.829 69.696 68.868 -0.001 0.000 1.002 392 T HN 2.136 nan 8.240 nan 0.000 0.532 393 G N 0.781 109.581 108.800 0.000 0.000 2.200 393 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.268 393 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.268 393 G C 0.303 175.203 174.900 0.001 0.000 0.986 393 G CA 0.839 45.940 45.100 0.001 0.000 0.677 393 G HN 1.571 nan 8.290 nan 0.000 0.532 394 T N -3.045 111.509 114.554 0.000 0.000 2.943 394 T HA 0.667 5.017 4.350 -0.000 0.000 0.284 394 T C -1.015 173.686 174.700 0.001 0.000 1.015 394 T CA -1.245 60.855 62.100 0.000 0.000 1.042 394 T CB 2.513 71.381 68.868 -0.001 0.000 1.055 394 T HN -0.105 nan 8.240 nan 0.000 0.500 395 P HA 0.010 nan 4.420 nan 0.000 0.221 395 P C 1.516 178.818 177.300 0.003 0.000 1.145 395 P CA 1.012 64.114 63.100 0.003 0.000 0.795 395 P CB -0.247 31.455 31.700 0.003 0.000 0.775 396 A N 0.576 123.397 122.820 0.002 0.000 1.858 396 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 396 A C 2.294 179.879 177.584 0.002 0.000 1.190 396 A CA 2.032 54.070 52.037 0.001 0.000 0.617 396 A CB -1.563 17.437 19.000 -0.001 0.000 0.827 396 A HN 0.210 nan 8.150 nan 0.000 0.443 397 A N -1.680 121.141 122.820 0.001 0.000 2.209 397 A HA 0.261 4.581 4.320 -0.000 0.000 0.212 397 A C 2.145 179.731 177.584 0.003 0.000 1.158 397 A CA 1.718 53.756 52.037 0.002 0.000 0.742 397 A CB -0.807 18.193 19.000 0.000 0.000 0.790 397 A HN 0.814 nan 8.150 nan 0.000 0.472 398 Q N 0.075 119.877 119.800 0.004 0.000 2.378 398 Q HA 0.386 4.726 4.340 -0.000 0.000 0.205 398 Q C 1.111 177.115 176.000 0.007 0.000 0.954 398 Q CA 0.980 56.786 55.803 0.005 0.000 0.901 398 Q CB -0.920 27.821 28.738 0.005 0.000 0.981 398 Q HN 1.047 nan 8.270 nan 0.000 0.483 402 K N 0.951 121.347 120.400 -0.007 0.000 2.352 402 K HA 0.734 5.054 4.320 -0.000 0.000 0.240 402 K C -0.355 176.240 176.600 -0.008 0.000 1.017 402 K CA -0.951 55.332 56.287 -0.006 0.000 0.851 402 K CB 1.604 34.100 32.500 -0.006 0.000 1.261 402 K HN 0.445 nan 8.250 nan 0.000 0.451 403 K N 0.456 120.851 120.400 -0.007 0.000 2.412 403 K HA 0.291 4.611 4.320 -0.000 0.000 0.284 403 K C 0.879 177.473 176.600 -0.009 0.000 1.046 403 K CA 0.572 56.855 56.287 -0.008 0.000 0.999 403 K CB -0.773 31.723 32.500 -0.006 0.000 0.941 403 K HN 0.895 nan 8.250 nan 0.000 0.474 404 G N 1.692 110.485 108.800 -0.011 0.000 2.179 404 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.220 404 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.220 404 G C -0.121 174.769 174.900 -0.016 0.000 0.990 404 G CA 0.027 45.119 45.100 -0.012 0.000 0.646 404 G HN 0.796 nan 8.290 nan 0.000 0.517 405 D N 0.051 120.440 120.400 -0.018 0.000 2.399 405 D HA 0.453 5.093 4.640 -0.000 0.000 0.241 405 D C 0.386 176.669 176.300 -0.029 0.000 1.133 405 D CA 0.339 54.324 54.000 -0.025 0.000 0.890 405 D CB 1.767 42.551 40.800 -0.027 0.000 1.201 405 D HN 0.245 nan 8.370 nan 0.000 0.432 406 V N 2.967 122.859 119.914 -0.037 0.000 2.398 406 V HA 0.206 4.326 4.120 -0.000 0.000 0.282 406 V C 0.333 176.395 176.094 -0.053 0.000 1.014 406 V CA -0.685 61.592 62.300 -0.038 0.000 0.838 406 V CB 0.968 32.771 31.823 -0.033 0.000 1.018 406 V HN 0.392 nan 8.190 nan 0.000 0.432 407 I N 5.556 126.096 120.570 -0.051 0.000 2.576 407 I HA 0.080 4.250 4.170 -0.000 0.000 0.288 407 I C 1.403 177.483 176.117 -0.061 0.000 1.126 407 I CA 0.415 61.677 61.300 -0.064 0.000 1.362 407 I CB 0.506 38.478 38.000 -0.048 0.000 1.419 407 I HN 0.607 nan 8.210 nan 0.000 0.533 408 I N 4.982 125.503 120.570 -0.082 0.000 2.406 408 I HA 0.059 4.229 4.170 -0.000 0.000 0.249 408 I C 1.299 177.386 176.117 -0.051 0.000 1.122 408 I CA 0.535 61.797 61.300 -0.064 0.000 1.431 408 I CB -0.215 37.741 38.000 -0.073 0.000 1.087 408 I HN 0.728 nan 8.210 nan 0.000 0.424 409 G N -0.076 108.684 108.800 -0.066 0.000 2.495 409 G HA2 0.714 4.674 3.960 -0.000 0.000 0.294 409 G HA3 0.714 4.674 3.960 -0.000 0.000 0.294 409 G C -2.114 172.771 174.900 -0.025 0.000 1.397 409 G CA 0.073 45.155 45.100 -0.031 0.000 0.790 409 G HN 0.191 nan 8.290 nan 0.000 0.486 410 A N -0.266 122.565 122.820 0.019 0.000 2.517 410 A HA 0.697 5.017 4.320 -0.000 0.000 0.297 410 A C -0.042 177.585 177.584 0.071 0.000 1.050 410 A CA -0.283 51.785 52.037 0.051 0.000 0.694 410 A CB 1.040 20.057 19.000 0.030 0.000 1.277 410 A HN 1.642 nan 8.150 nan 0.000 0.400 411 N N 1.532 120.295 118.700 0.105 0.000 2.727 411 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 411 N C 0.107 175.655 175.510 0.063 0.000 1.048 411 N CA 1.509 54.603 53.050 0.075 0.000 0.714 411 N CB -0.853 37.662 38.487 0.046 0.000 0.959 411 N HN 0.777 nan 8.380 nan 0.000 0.544 412 Q N -3.482 116.371 119.800 0.088 0.000 2.481 412 Q HA -0.254 4.086 4.340 -0.000 0.000 0.258 412 Q C -0.695 175.333 176.000 0.046 0.000 0.961 412 Q CA 1.331 57.175 55.803 0.067 0.000 1.121 412 Q CB -1.709 27.055 28.738 0.043 0.000 1.503 412 Q HN 0.790 nan 8.270 nan 0.000 0.544 413 Q N -0.631 119.195 119.800 0.043 0.000 2.340 413 Q HA 0.717 5.057 4.340 -0.000 0.000 0.268 413 Q C -0.346 175.666 176.000 0.021 0.000 1.031 413 Q CA -0.108 55.711 55.803 0.027 0.000 0.804 413 Q CB 1.927 30.679 28.738 0.022 0.000 1.286 413 Q HN 0.293 nan 8.270 nan 0.000 0.448 414 A N 2.219 125.048 122.820 0.014 0.000 2.488 414 A HA 0.337 4.657 4.320 -0.000 0.000 0.249 414 A C -0.209 177.376 177.584 0.001 0.000 1.083 414 A CA -0.188 51.853 52.037 0.007 0.000 0.768 414 A CB 0.341 19.344 19.000 0.006 0.000 1.017 414 A HN 0.499 nan 8.150 nan 0.000 0.496 415 V N 4.674 124.584 119.914 -0.006 0.000 2.326 415 V HA 0.194 4.314 4.120 -0.000 0.000 0.281 415 V C 0.652 176.739 176.094 -0.011 0.000 1.015 415 V CA -0.309 61.986 62.300 -0.008 0.000 0.823 415 V CB 0.995 32.810 31.823 -0.013 0.000 1.009 415 V HN 1.077 nan 8.190 nan 0.000 0.436 416 K N 3.034 123.429 120.400 -0.007 0.000 2.242 416 K HA 0.175 4.495 4.320 -0.000 0.000 0.200 416 K C 0.385 176.980 176.600 -0.008 0.000 1.050 416 K CA 0.583 56.865 56.287 -0.008 0.000 0.981 416 K CB 0.245 32.742 32.500 -0.005 0.000 0.795 416 K HN 0.826 nan 8.250 nan 0.000 0.477 417 N N -1.351 117.344 118.700 -0.007 0.000 3.039 417 N HA 0.180 4.920 4.740 -0.000 0.000 0.257 417 N C 0.313 175.820 175.510 -0.006 0.000 1.497 417 N CA -0.761 52.285 53.050 -0.006 0.000 0.861 417 N CB 0.182 38.666 38.487 -0.005 0.000 1.479 417 N HN -0.235 nan 8.380 nan 0.000 0.547 418 I N -0.339 120.228 120.570 -0.005 0.000 2.567 418 I HA -0.151 4.019 4.170 -0.000 0.000 0.257 418 I C 2.033 178.148 176.117 -0.002 0.000 1.184 418 I CA 1.385 62.683 61.300 -0.004 0.000 1.451 418 I CB -0.575 37.423 38.000 -0.004 0.000 1.089 418 I HN 0.724 nan 8.210 nan 0.000 0.441 419 A N 0.901 123.720 122.820 -0.002 0.000 1.872 419 A HA -0.164 4.156 4.320 -0.000 0.000 0.214 419 A C 2.226 179.810 177.584 0.001 0.000 1.187 419 A CA 1.317 53.354 52.037 -0.000 0.000 0.614 419 A CB -0.385 18.615 19.000 -0.000 0.000 0.826 419 A HN 0.413 nan 8.150 nan 0.000 0.442 420 E N -0.644 119.556 120.200 0.000 0.000 2.152 420 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 420 E C 1.914 178.515 176.600 0.002 0.000 0.983 420 E CA 0.918 57.318 56.400 0.001 0.000 0.818 420 E CB -0.210 29.491 29.700 0.001 0.000 0.758 420 E HN 0.500 nan 8.360 nan 0.000 0.467 421 L N 1.458 122.681 121.223 0.000 0.000 2.017 421 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 421 L C 2.371 179.243 176.870 0.003 0.000 1.073 421 L CA 1.823 56.664 54.840 0.000 0.000 0.745 421 L CB -0.320 41.737 42.059 -0.003 0.000 0.894 421 L HN -0.133 nan 8.230 nan 0.000 0.432 422 R N -0.407 120.094 120.500 0.002 0.000 2.152 422 R HA -0.189 4.151 4.340 -0.000 0.000 0.232 422 R C 2.207 178.511 176.300 0.005 0.000 1.117 422 R CA 1.304 57.406 56.100 0.004 0.000 0.981 422 R CB -0.240 30.062 30.300 0.003 0.000 0.870 422 R HN 0.236 nan 8.270 nan 0.000 0.451 423 K N -0.596 119.807 120.400 0.005 0.000 2.283 423 K HA -0.002 4.318 4.320 -0.000 0.000 0.202 423 K C 1.417 178.022 176.600 0.008 0.000 1.048 423 K CA 1.042 57.333 56.287 0.006 0.000 0.948 423 K CB 0.145 32.648 32.500 0.005 0.000 0.742 423 K HN 0.088 nan 8.250 nan 0.000 0.458 424 V N 0.415 120.334 119.914 0.009 0.000 2.535 424 V HA -0.087 4.033 4.120 -0.000 0.000 0.246 424 V C 1.952 178.052 176.094 0.011 0.000 1.045 424 V CA 1.081 63.388 62.300 0.011 0.000 1.058 424 V CB -0.300 31.531 31.823 0.014 0.000 0.689 424 V HN 0.210 nan 8.190 nan 0.000 0.461 425 L N -0.090 121.139 121.223 0.010 0.000 2.291 425 L HA -0.099 4.241 4.340 -0.000 0.000 0.214 425 L C 2.094 178.970 176.870 0.009 0.000 1.120 425 L CA 0.977 55.823 54.840 0.010 0.000 0.799 425 L CB -0.660 41.404 42.059 0.008 0.000 0.925 425 L HN 0.321 nan 8.230 nan 0.000 0.446 426 D N -0.665 119.740 120.400 0.008 0.000 2.219 426 D HA -0.160 4.480 4.640 -0.000 0.000 0.205 426 D C 2.331 178.636 176.300 0.009 0.000 0.970 426 D CA 1.132 55.137 54.000 0.008 0.000 0.851 426 D CB 0.050 40.854 40.800 0.007 0.000 0.943 426 D HN 0.102 nan 8.370 nan 0.000 0.488 427 S N -0.024 115.682 115.700 0.009 0.000 2.474 427 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 427 S C 0.337 174.943 174.600 0.010 0.000 0.997 427 S CA 0.253 58.458 58.200 0.009 0.000 0.949 427 S CB -0.271 62.935 63.200 0.010 0.000 0.766 427 S HN 0.134 nan 8.310 nan 0.000 0.517 428 K N 1.574 121.980 120.400 0.010 0.000 4.405 428 K HA -0.107 4.213 4.320 -0.000 0.000 0.287 428 K C -2.669 173.938 176.600 0.010 0.000 0.905 428 K CA 0.461 56.754 56.287 0.010 0.000 0.867 428 K CB -1.178 31.328 32.500 0.009 0.000 1.652 428 K HN 0.461 nan 8.250 nan 0.000 0.435 429 P HA 0.069 nan 4.420 nan 0.000 0.281 429 P C 0.769 178.076 177.300 0.011 0.000 1.249 429 P CA -0.390 62.717 63.100 0.012 0.000 0.810 429 P CB 1.503 33.212 31.700 0.015 0.000 1.008 430 S N 1.444 117.150 115.700 0.010 0.000 2.383 430 S HA -0.060 4.410 4.470 -0.000 0.000 0.229 430 S C 0.925 175.531 174.600 0.010 0.000 1.030 430 S CA 0.740 58.946 58.200 0.009 0.000 1.002 430 S CB -0.537 62.667 63.200 0.007 0.000 0.829 430 S HN 0.428 nan 8.310 nan 0.000 0.467 431 V N 0.835 120.756 119.914 0.012 0.000 2.789 431 V HA 0.702 4.822 4.120 -0.000 0.000 0.311 431 V C -1.643 174.463 176.094 0.022 0.000 1.073 431 V CA -1.200 61.109 62.300 0.015 0.000 0.921 431 V CB 1.934 33.764 31.823 0.011 0.000 1.009 431 V HN 0.447 nan 8.190 nan 0.000 0.426 432 L N 6.452 127.691 121.223 0.027 0.000 2.298 432 L HA 0.897 5.237 4.340 -0.000 0.000 0.284 432 L C 0.056 176.961 176.870 0.057 0.000 1.013 432 L CA -0.072 54.791 54.840 0.037 0.000 0.824 432 L CB 1.210 43.286 42.059 0.030 0.000 1.221 432 L HN 0.820 nan 8.230 nan 0.000 0.418 433 A N 6.764 129.634 122.820 0.083 0.000 2.273 433 A HA 0.634 4.954 4.320 -0.000 0.000 0.320 433 A C -0.836 176.866 177.584 0.196 0.000 1.358 433 A CA -0.483 51.648 52.037 0.156 0.000 0.910 433 A CB 0.060 19.151 19.000 0.151 0.000 1.159 433 A HN 0.705 nan 8.150 nan 0.000 0.526 434 L N 2.524 123.831 121.223 0.140 0.000 2.276 434 L HA 0.282 4.622 4.340 -0.000 0.000 0.286 434 L C 0.425 177.169 176.870 -0.210 0.000 1.061 434 L CA -0.674 54.171 54.840 0.008 0.000 0.807 434 L CB 1.080 43.130 42.059 -0.015 0.000 1.177 434 L HN 0.724 nan 8.230 nan 0.000 0.429 435 N N 5.172 123.644 118.700 -0.381 0.000 3.229 435 N HA 0.221 4.961 4.740 -0.000 0.000 0.275 435 N C -0.317 174.946 175.510 -0.411 0.000 1.225 435 N CA -0.388 52.175 53.050 -0.811 0.000 1.119 435 N CB 0.028 38.132 38.487 -0.638 0.000 1.392 435 N HN 0.544 nan 8.380 nan 0.000 0.520 436 I N -0.975 119.406 120.570 -0.315 0.000 3.244 436 I HA 0.419 4.589 4.170 -0.000 0.000 0.314 436 I C -0.457 175.571 176.117 -0.149 0.000 1.043 436 I CA -0.783 60.414 61.300 -0.171 0.000 1.099 436 I CB 1.103 39.039 38.000 -0.107 0.000 1.449 436 I HN 0.298 nan 8.210 nan 0.000 0.625 437 Q N 2.541 122.286 119.800 -0.091 0.000 2.295 437 Q HA 0.468 4.808 4.340 -0.000 0.000 0.259 437 Q C -1.218 174.757 176.000 -0.041 0.000 0.966 437 Q CA -0.840 54.924 55.803 -0.065 0.000 0.763 437 Q CB 1.815 30.519 28.738 -0.057 0.000 1.283 437 Q HN 0.736 nan 8.270 nan 0.000 0.445 438 R N 2.055 122.536 120.500 -0.032 0.000 2.229 438 R HA 0.540 4.880 4.340 -0.000 0.000 0.332 438 R C 0.636 176.928 176.300 -0.015 0.000 0.989 438 R CA 0.970 57.058 56.100 -0.021 0.000 0.842 438 R CB 0.743 31.034 30.300 -0.016 0.000 1.119 438 R HN 0.990 nan 8.270 nan 0.000 0.456 439 G N 3.635 112.427 108.800 -0.013 0.000 2.622 439 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.307 439 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.307 439 G C 0.401 175.295 174.900 -0.010 0.000 1.226 439 G CA 0.718 45.812 45.100 -0.010 0.000 0.997 439 G HN 0.732 nan 8.290 nan 0.000 0.551 440 D N 0.769 121.165 120.400 -0.006 0.000 2.339 440 D HA 0.390 5.030 4.640 -0.000 0.000 0.217 440 D C 1.012 177.310 176.300 -0.004 0.000 1.050 440 D CA 0.981 54.978 54.000 -0.005 0.000 0.856 440 D CB 0.002 40.800 40.800 -0.002 0.000 0.922 440 D HN 0.406 nan 8.370 nan 0.000 0.518 441 S N -1.130 114.567 115.700 -0.005 0.000 2.638 441 S HA 0.559 5.029 4.470 -0.000 0.000 0.298 441 S C -0.341 174.253 174.600 -0.010 0.000 1.111 441 S CA -0.755 57.444 58.200 -0.002 0.000 1.027 441 S CB 2.012 65.214 63.200 0.002 0.000 1.064 441 S HN 0.001 nan 8.310 nan 0.000 0.525 442 T N 2.632 117.184 114.554 -0.004 0.000 2.786 442 T HA 0.606 4.956 4.350 -0.000 0.000 0.283 442 T C -0.079 174.622 174.700 0.001 0.000 0.992 442 T CA -0.469 61.617 62.100 -0.022 0.000 0.954 442 T CB 0.053 68.912 68.868 -0.015 0.000 0.934 442 T HN 0.589 nan 8.240 nan 0.000 0.440 443 I N -0.072 120.473 120.570 -0.041 0.000 3.294 443 I HA 0.790 4.960 4.170 -0.000 0.000 0.311 443 I C -1.636 174.442 176.117 -0.065 0.000 1.111 443 I CA -1.476 59.839 61.300 0.024 0.000 0.976 443 I CB 2.028 40.042 38.000 0.023 0.000 1.260 443 I HN 0.440 nan 8.210 nan 0.000 0.474 444 Y N 1.324 121.625 120.300 0.000 0.000 2.536 444 Y HA 0.725 5.275 4.550 -0.000 0.000 0.347 444 Y C -0.736 175.164 175.900 0.001 0.000 1.000 444 Y CA -0.684 57.417 58.100 0.001 0.000 1.051 444 Y CB 2.352 40.812 38.460 0.001 0.000 1.259 444 Y HN 0.338 nan 8.280 nan 0.000 0.468 445 L N 3.973 125.282 121.223 0.142 0.000 2.386 445 L HA 0.580 4.920 4.340 -0.000 0.000 0.271 445 L C -1.217 175.711 176.870 0.097 0.000 0.993 445 L CA -0.741 54.152 54.840 0.089 0.000 0.819 445 L CB 1.936 44.018 42.059 0.038 0.000 1.294 445 L HN 0.435 nan 8.230 nan 0.000 0.414 446 L N 3.247 124.512 121.223 0.070 0.000 2.331 446 L HA 0.659 4.999 4.340 -0.000 0.000 0.275 446 L C -0.470 176.422 176.870 0.037 0.000 1.022 446 L CA -0.439 54.434 54.840 0.056 0.000 0.812 446 L CB 1.980 44.063 42.059 0.041 0.000 1.257 446 L HN 0.552 nan 8.230 nan 0.000 0.435 447 M N 2.257 121.876 119.600 0.031 0.000 2.386 447 M HA 0.413 4.893 4.480 -0.000 0.000 0.293 447 M C -0.841 175.470 176.300 0.018 0.000 1.120 447 M CA -0.431 54.883 55.300 0.023 0.000 0.909 447 M CB 2.294 34.907 32.600 0.022 0.000 1.661 447 M HN 0.688 nan 8.290 nan 0.000 0.452 448 Q N 0.000 119.809 119.800 0.014 0.000 2.315 448 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 448 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 448 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 448 Q HN 0.000 nan 8.270 nan 0.000 0.481