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 3mh4_1_B DATA FIRST_RESID 11 DATA SEQUENCE QMPSLAPMLE KVMPSVVSIN VEGSTTVNTP RMPXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXGQ QQKFMALGSG VIIDADKGYV VTNNHVVDNA DATA SEQUENCE TVIKVQLSDG RKFDAKMVGK DPRSDIALIQ IQNPKNLTAI KMADSDALRV DATA SEQUENCE GDYTVAIGNP FGLGETVTSG IVSALGRXXX XXXXXENFIQ TDAAINRGNA DATA SEQUENCE GGALVNLNGE LIGINTAILA XXXXXIGIGF AIPSNMVKNL TSQMVEYGQV DATA SEQUENCE KRGELGIMGT ELNSELAKAM KVDAQRGAFV SQVLPNSSAA KAGIKAGDVI DATA SEQUENCE TSLNGKPISS FAALRAQVGT MPVGSKLTLG LLRDGKQVNV NLELQQSSQN DATA SEQUENCE QVDSSSIFNX XXXXEMSNKG KDQGVVVNNV KTGTPAAQIG LKKGDVIIGA DATA SEQUENCE NQQAVKNIAE LRKVLDSKPS VLALNIQRGD STIYLL 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 0.000 175.995 176.000 -0.008 0.000 1.003 11 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 11 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 12 M N 1.183 120.777 119.600 -0.009 0.000 2.423 12 M HA 0.781 5.261 4.480 -0.001 0.000 0.335 12 M C -2.071 174.218 176.300 -0.017 0.000 1.177 12 M CA -1.822 53.471 55.300 -0.013 0.000 1.038 12 M CB 0.113 32.706 32.600 -0.011 0.000 1.641 12 M HN 0.164 nan 8.290 nan 0.000 0.455 13 P HA 0.260 nan 4.420 nan 0.000 0.268 13 P C -0.922 176.358 177.300 -0.034 0.000 1.205 13 P CA -0.044 63.036 63.100 -0.032 0.000 0.771 13 P CB 0.760 32.434 31.700 -0.043 0.000 0.858 14 S N 0.926 116.606 115.700 -0.035 0.000 2.570 14 S HA 0.355 4.825 4.470 -0.001 0.000 0.270 14 S C 0.294 174.873 174.600 -0.035 0.000 1.149 14 S CA -0.743 57.438 58.200 -0.032 0.000 0.837 14 S CB 0.668 63.856 63.200 -0.021 0.000 1.124 14 S HN 0.270 nan 8.310 nan 0.000 0.465 15 L N 2.626 123.829 121.223 -0.033 0.000 2.509 15 L HA 0.254 4.594 4.340 -0.001 0.000 0.222 15 L C 2.684 179.544 176.870 -0.016 0.000 1.123 15 L CA 0.810 55.633 54.840 -0.028 0.000 0.856 15 L CB -0.667 41.375 42.059 -0.029 0.000 0.985 15 L HN 0.845 nan 8.230 nan 0.000 0.456 16 A N 1.449 124.261 122.820 -0.013 0.000 1.903 16 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 16 A C -0.057 177.524 177.584 -0.006 0.000 1.191 16 A CA 1.997 54.030 52.037 -0.007 0.000 0.638 16 A CB -1.797 17.200 19.000 -0.006 0.000 0.823 16 A HN 0.261 nan 8.150 nan 0.000 0.451 17 P HA -0.211 nan 4.420 nan 0.000 0.215 17 P C 1.781 179.079 177.300 -0.005 0.000 1.157 17 P CA 2.103 65.200 63.100 -0.006 0.000 0.874 17 P CB -0.258 31.437 31.700 -0.008 0.000 0.790 18 M N -2.393 117.203 119.600 -0.007 0.000 2.288 18 M HA 0.023 4.502 4.480 -0.001 0.000 0.266 18 M C 1.787 178.086 176.300 -0.002 0.000 1.072 18 M CA 1.894 57.192 55.300 -0.004 0.000 1.132 18 M CB -1.781 30.816 32.600 -0.005 0.000 1.386 18 M HN -0.218 nan 8.290 nan 0.000 0.432 19 L N 0.330 121.551 121.223 -0.002 0.000 2.191 19 L HA -0.120 4.220 4.340 -0.001 0.000 0.212 19 L C 2.308 179.179 176.870 0.002 0.000 1.103 19 L CA 1.372 56.213 54.840 0.000 0.000 0.769 19 L CB -0.916 41.143 42.059 0.000 0.000 0.908 19 L HN 0.469 nan 8.230 nan 0.000 0.438 20 E N 0.147 120.348 120.200 0.001 0.000 2.204 20 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 20 E C 1.880 178.482 176.600 0.003 0.000 0.989 20 E CA 0.796 57.197 56.400 0.003 0.000 0.824 20 E CB 0.120 29.821 29.700 0.002 0.000 0.756 20 E HN 0.459 nan 8.360 nan 0.000 0.477 21 K N -0.045 120.356 120.400 0.002 0.000 2.361 21 K HA 0.043 4.362 4.320 -0.001 0.000 0.196 21 K C 1.697 178.299 176.600 0.003 0.000 1.039 21 K CA 0.234 56.522 56.287 0.002 0.000 1.001 21 K CB 0.723 33.224 32.500 0.001 0.000 0.795 21 K HN -0.035 nan 8.250 nan 0.000 0.495 22 V N 0.736 120.651 119.914 0.003 0.000 2.672 22 V HA -0.098 4.022 4.120 -0.001 0.000 0.242 22 V C 2.039 178.136 176.094 0.004 0.000 1.059 22 V CA 0.754 63.056 62.300 0.003 0.000 1.081 22 V CB -0.110 31.716 31.823 0.004 0.000 0.752 22 V HN 0.228 nan 8.190 nan 0.000 0.472 23 M N 0.189 119.793 119.600 0.006 0.000 2.106 23 M HA -0.130 4.349 4.480 -0.001 0.000 0.259 23 M C -0.063 176.242 176.300 0.009 0.000 1.068 23 M CA 2.041 57.346 55.300 0.008 0.000 1.100 23 M CB -2.537 30.069 32.600 0.009 0.000 1.351 23 M HN 0.251 nan 8.290 nan 0.000 0.404 24 P HA -0.065 nan 4.420 nan 0.000 0.223 24 P C 1.152 178.455 177.300 0.005 0.000 1.144 24 P CA 1.155 64.261 63.100 0.010 0.000 0.783 24 P CB -0.090 31.616 31.700 0.009 0.000 0.771 25 S N -1.567 114.134 115.700 0.002 0.000 2.548 25 S HA 0.078 4.547 4.470 -0.001 0.000 0.215 25 S C 0.709 175.308 174.600 -0.002 0.000 0.976 25 S CA 0.060 58.258 58.200 -0.003 0.000 0.908 25 S CB -0.052 63.147 63.200 -0.003 0.000 0.781 25 S HN -0.076 nan 8.310 nan 0.000 0.519 26 V N 3.334 123.250 119.914 0.004 0.000 2.370 26 V HA 0.466 4.586 4.120 -0.001 0.000 0.279 26 V C 0.094 176.195 176.094 0.011 0.000 1.029 26 V CA -0.780 61.523 62.300 0.006 0.000 0.870 26 V CB 1.112 32.939 31.823 0.007 0.000 0.984 26 V HN 0.216 nan 8.190 nan 0.000 0.451 27 V N 2.474 122.393 119.914 0.009 0.000 2.850 27 V HA 0.756 4.875 4.120 -0.001 0.000 0.315 27 V C 0.110 176.216 176.094 0.020 0.000 1.064 27 V CA -0.322 61.989 62.300 0.019 0.000 0.979 27 V CB 2.085 33.916 31.823 0.014 0.000 1.039 27 V HN 0.692 nan 8.190 nan 0.000 0.452 28 S N 3.100 118.817 115.700 0.030 0.000 2.585 28 S HA 0.731 5.201 4.470 -0.001 0.000 0.277 28 S C -0.312 174.305 174.600 0.028 0.000 1.241 28 S CA -0.424 57.792 58.200 0.026 0.000 1.041 28 S CB 0.762 63.980 63.200 0.030 0.000 0.987 28 S HN 0.676 nan 8.310 nan 0.000 0.512 29 I N 2.740 123.322 120.570 0.021 0.000 2.478 29 I HA 0.316 4.486 4.170 -0.001 0.000 0.287 29 I C -0.929 175.200 176.117 0.020 0.000 1.042 29 I CA -0.581 60.731 61.300 0.020 0.000 1.067 29 I CB 1.859 39.864 38.000 0.008 0.000 1.233 29 I HN 0.465 nan 8.210 nan 0.000 0.431 30 N N 5.158 123.870 118.700 0.020 0.000 2.621 30 N HA 0.350 5.089 4.740 -0.001 0.000 0.237 30 N C -0.810 174.701 175.510 0.000 0.000 0.997 30 N CA -0.228 52.831 53.050 0.014 0.000 0.918 30 N CB 1.550 40.044 38.487 0.012 0.000 1.122 30 N HN 0.205 nan 8.380 nan 0.000 0.510 31 V N 1.498 121.412 119.914 0.000 0.000 2.546 31 V HA 0.282 4.402 4.120 -0.001 0.000 0.284 31 V C 0.359 176.386 176.094 -0.112 0.000 1.050 31 V CA -0.409 61.874 62.300 -0.028 0.000 0.981 31 V CB 1.316 33.151 31.823 0.020 0.000 0.990 31 V HN 0.560 nan 8.190 nan 0.000 0.474 32 E N 2.759 122.853 120.200 -0.178 0.000 2.224 32 E HA 0.699 5.048 4.350 -0.001 0.000 0.265 32 E C -0.352 175.991 176.600 -0.428 0.000 0.878 32 E CA -0.361 55.858 56.400 -0.301 0.000 0.759 32 E CB 2.045 31.643 29.700 -0.170 0.000 1.164 32 E HN 0.853 nan 8.360 nan 0.000 0.414 33 G N 1.498 109.788 108.800 -0.851 0.000 2.663 33 G HA2 0.503 4.462 3.960 -0.001 0.000 0.299 33 G HA3 0.503 4.462 3.960 -0.001 0.000 0.299 33 G C -1.146 173.447 174.900 -0.513 0.000 1.372 33 G CA -0.263 44.432 45.100 -0.675 0.000 0.781 33 G HN 0.577 nan 8.290 nan 0.000 0.491 34 S N -1.833 113.899 115.700 0.055 0.000 2.709 34 S HA 0.906 5.375 4.470 -0.001 0.000 0.302 34 S C -0.625 174.225 174.600 0.417 0.000 1.127 34 S CA -0.172 58.199 58.200 0.284 0.000 0.905 34 S CB 2.190 65.472 63.200 0.137 0.000 1.151 34 S HN 1.498 nan 8.310 nan 0.000 0.510 35 T N 0.029 114.745 114.554 0.271 0.000 2.886 35 T HA 0.487 4.837 4.350 -0.001 0.000 0.330 35 T C -1.370 173.381 174.700 0.085 0.000 1.488 35 T CA -0.416 61.771 62.100 0.144 0.000 1.054 35 T CB 1.523 70.409 68.868 0.030 0.000 1.348 35 T HN 0.749 nan 8.240 nan 0.000 0.489 36 T N 2.730 117.314 114.554 0.050 0.000 2.761 36 T HA 0.542 4.892 4.350 -0.001 0.000 0.296 36 T C -0.176 174.536 174.700 0.020 0.000 0.934 36 T CA -0.210 61.911 62.100 0.036 0.000 1.091 36 T CB 0.740 69.624 68.868 0.027 0.000 0.896 36 T HN 0.535 nan 8.240 nan 0.000 0.515 37 V N 4.290 124.218 119.914 0.023 0.000 3.046 37 V HA 0.503 4.623 4.120 -0.001 0.000 0.316 37 V C -0.614 175.488 176.094 0.013 0.000 1.104 37 V CA -1.159 61.149 62.300 0.014 0.000 1.006 37 V CB 2.224 34.058 31.823 0.018 0.000 1.058 37 V HN 0.802 nan 8.190 nan 0.000 0.440 38 N N 1.662 120.367 118.700 0.008 0.000 2.503 38 N HA 0.247 4.987 4.740 -0.001 0.000 0.267 38 N C -0.399 175.117 175.510 0.010 0.000 1.214 38 N CA -0.098 52.957 53.050 0.008 0.000 0.959 38 N CB 0.880 39.369 38.487 0.004 0.000 1.142 38 N HN 0.697 nan 8.380 nan 0.000 0.455 39 T N 3.136 117.696 114.554 0.010 0.000 2.779 39 T HA 0.206 4.555 4.350 -0.001 0.000 0.296 39 T C -2.078 172.628 174.700 0.009 0.000 0.938 39 T CA -0.731 61.376 62.100 0.011 0.000 1.119 39 T CB 0.244 69.118 68.868 0.010 0.000 0.891 39 T HN 0.259 nan 8.240 nan 0.000 0.526 40 P HA 0.134 nan 4.420 nan 0.000 0.265 40 P C -0.207 177.097 177.300 0.007 0.000 1.193 40 P CA -0.266 62.839 63.100 0.008 0.000 0.765 40 P CB 0.491 32.197 31.700 0.010 0.000 0.823 41 R N 3.343 123.846 120.500 0.005 0.000 2.229 41 R HA 0.476 4.816 4.340 -0.001 0.000 0.332 41 R C -0.097 176.205 176.300 0.004 0.000 0.989 41 R CA -0.621 55.482 56.100 0.005 0.000 0.842 41 R CB 0.856 31.158 30.300 0.004 0.000 1.119 41 R HN 0.484 nan 8.270 nan 0.000 0.456 42 M N 2.061 121.664 119.600 0.005 0.000 2.613 42 M HA 0.407 4.887 4.480 -0.001 0.000 0.301 42 M C -1.499 174.803 176.300 0.004 0.000 1.205 42 M CA -1.589 53.713 55.300 0.004 0.000 0.950 42 M CB 0.341 32.944 32.600 0.005 0.000 1.585 42 M HN 0.393 nan 8.290 nan 0.000 0.490 80 Q N 1.254 121.069 119.800 0.025 0.000 2.403 80 Q HA 0.452 4.792 4.340 -0.001 0.000 0.267 80 Q C -1.273 174.751 176.000 0.040 0.000 0.991 80 Q CA -1.236 54.585 55.803 0.030 0.000 0.906 80 Q CB 1.651 30.406 28.738 0.027 0.000 1.422 80 Q HN 0.259 nan 8.270 nan 0.000 0.400 81 Q N 1.855 121.684 119.800 0.048 0.000 2.311 81 Q HA 0.189 4.528 4.340 -0.001 0.000 0.272 81 Q C -0.922 175.121 176.000 0.071 0.000 1.012 81 Q CA 0.444 56.286 55.803 0.065 0.000 0.891 81 Q CB 0.965 29.744 28.738 0.067 0.000 1.201 81 Q HN 0.502 nan 8.270 nan 0.000 0.391 82 Q N 1.778 121.637 119.800 0.097 0.000 2.333 82 Q HA 0.296 4.636 4.340 -0.001 0.000 0.268 82 Q C -0.891 175.215 176.000 0.178 0.000 1.007 82 Q CA -0.283 55.587 55.803 0.111 0.000 0.810 82 Q CB 1.400 30.195 28.738 0.096 0.000 1.264 82 Q HN 0.248 nan 8.270 nan 0.000 0.452 83 K N 2.699 123.175 120.400 0.126 0.000 2.382 83 K HA 0.393 4.713 4.320 -0.001 0.000 0.275 83 K C -0.308 176.401 176.600 0.181 0.000 1.009 83 K CA 0.067 56.411 56.287 0.096 0.000 0.970 83 K CB 0.412 32.920 32.500 0.013 0.000 0.934 83 K HN 0.560 nan 8.250 nan 0.000 0.479 84 F N -0.850 119.116 119.950 0.026 0.000 2.643 84 F HA 0.596 5.123 4.527 0.000 0.000 0.314 84 F C -1.106 174.712 175.800 0.029 0.000 1.096 84 F CA -1.399 56.618 58.000 0.028 0.000 0.953 84 F CB 1.358 40.377 39.000 0.031 0.000 1.345 84 F HN 0.185 nan 8.300 nan 0.000 0.468 85 M N 2.677 122.376 119.600 0.165 0.000 2.106 85 M HA 0.678 5.157 4.480 -0.001 0.000 0.288 85 M C -0.992 175.420 176.300 0.187 0.000 0.941 85 M CA -0.662 54.669 55.300 0.052 0.000 0.934 85 M CB 2.001 34.618 32.600 0.028 0.000 1.551 85 M HN 0.948 nan 8.290 nan 0.000 0.437 86 A N 4.655 127.584 122.820 0.182 0.000 2.337 86 A HA 1.020 5.340 4.320 -0.001 0.000 0.331 86 A C -1.033 176.609 177.584 0.097 0.000 1.137 86 A CA -0.747 51.403 52.037 0.187 0.000 0.807 86 A CB 1.422 20.582 19.000 0.266 0.000 1.250 86 A HN 0.932 nan 8.150 nan 0.000 0.468 87 L N -0.788 120.485 121.223 0.083 0.000 2.424 87 L HA 1.037 5.376 4.340 -0.001 0.000 0.258 87 L C -0.271 176.620 176.870 0.035 0.000 0.995 87 L CA -0.429 54.441 54.840 0.050 0.000 0.821 87 L CB 1.689 43.776 42.059 0.046 0.000 1.383 87 L HN 1.091 nan 8.230 nan 0.000 0.410 88 G N 0.594 109.401 108.800 0.012 0.000 2.682 88 G HA2 0.644 4.603 3.960 -0.001 0.000 0.303 88 G HA3 0.644 4.603 3.960 -0.001 0.000 0.303 88 G C -1.631 173.267 174.900 -0.004 0.000 1.341 88 G CA -0.407 44.690 45.100 -0.005 0.000 0.784 88 G HN 0.759 nan 8.290 nan 0.000 0.497 89 S N -1.851 113.844 115.700 -0.008 0.000 2.739 89 S HA 0.936 5.405 4.470 -0.001 0.000 0.306 89 S C 0.130 174.726 174.600 -0.007 0.000 1.115 89 S CA -0.074 58.125 58.200 -0.002 0.000 0.985 89 S CB 1.746 64.946 63.200 0.001 0.000 1.133 89 S HN 1.475 nan 8.310 nan 0.000 0.541 90 G N -0.624 108.175 108.800 -0.001 0.000 2.687 90 G HA2 0.625 4.584 3.960 -0.001 0.000 0.291 90 G HA3 0.625 4.584 3.960 -0.001 0.000 0.291 90 G C -1.984 172.917 174.900 0.001 0.000 1.420 90 G CA -0.587 44.512 45.100 -0.002 0.000 0.796 90 G HN 0.648 nan 8.290 nan 0.000 0.485 91 V N 0.666 120.581 119.914 0.001 0.000 2.577 91 V HA 0.365 4.484 4.120 -0.001 0.000 0.303 91 V C 0.001 176.096 176.094 0.002 0.000 1.042 91 V CA -0.575 61.725 62.300 0.001 0.000 0.872 91 V CB 1.674 33.498 31.823 0.001 0.000 0.998 91 V HN 0.681 nan 8.190 nan 0.000 0.423 92 I N 4.748 125.314 120.570 -0.006 0.000 2.664 92 I HA 0.011 4.180 4.170 -0.001 0.000 0.284 92 I C 0.871 176.992 176.117 0.007 0.000 1.154 92 I CA 0.580 61.874 61.300 -0.009 0.000 1.402 92 I CB 0.568 38.547 38.000 -0.034 0.000 1.395 92 I HN 0.595 nan 8.210 nan 0.000 0.545 93 I N 4.343 124.932 120.570 0.032 0.000 3.445 93 I HA 0.130 4.299 4.170 -0.001 0.000 0.288 93 I C 0.405 176.554 176.117 0.052 0.000 1.198 93 I CA 0.940 62.261 61.300 0.034 0.000 1.417 93 I CB 0.241 38.258 38.000 0.028 0.000 1.205 93 I HN 0.482 nan 8.210 nan 0.000 0.448 94 D N -0.457 120.000 120.400 0.095 0.000 2.481 94 D HA 0.511 5.150 4.640 -0.001 0.000 0.246 94 D C 0.678 176.977 176.300 -0.001 0.000 1.109 94 D CA 0.051 54.106 54.000 0.091 0.000 0.845 94 D CB 1.919 42.874 40.800 0.258 0.000 1.160 94 D HN 0.119 nan 8.370 nan 0.000 0.534 95 A N 3.436 126.242 122.820 -0.023 0.000 1.970 95 A HA -0.057 4.263 4.320 -0.001 0.000 0.216 95 A C 1.514 179.047 177.584 -0.085 0.000 1.170 95 A CA 1.051 53.054 52.037 -0.057 0.000 0.645 95 A CB 0.044 19.021 19.000 -0.038 0.000 0.816 95 A HN 0.509 nan 8.150 nan 0.000 0.447 96 D N -0.479 119.877 120.400 -0.074 0.000 2.149 96 D HA -0.007 4.633 4.640 -0.001 0.000 0.206 96 D C 1.782 177.991 176.300 -0.152 0.000 0.967 96 D CA 0.854 54.801 54.000 -0.088 0.000 0.848 96 D CB -0.007 40.761 40.800 -0.054 0.000 0.998 96 D HN 0.078 nan 8.370 nan 0.000 0.474 97 K N -0.109 120.165 120.400 -0.211 0.000 2.366 97 K HA 0.140 4.460 4.320 -0.001 0.000 0.198 97 K C 0.878 177.117 176.600 -0.601 0.000 1.044 97 K CA 0.646 56.668 56.287 -0.441 0.000 0.973 97 K CB 0.163 32.301 32.500 -0.603 0.000 0.767 97 K HN 0.214 nan 8.250 nan 0.000 0.475 98 G N 1.701 110.266 108.800 -0.391 0.000 2.289 98 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.280 98 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.280 98 G C -0.585 174.150 174.900 -0.275 0.000 1.089 98 G CA -0.164 44.746 45.100 -0.316 0.000 0.939 98 G HN 0.341 nan 8.290 nan 0.000 0.499 99 Y N -0.770 119.487 120.300 -0.072 0.000 2.383 99 Y HA 0.472 5.021 4.550 -0.001 0.000 0.344 99 Y C 0.685 176.552 175.900 -0.055 0.000 0.986 99 Y CA -1.107 56.959 58.100 -0.056 0.000 1.175 99 Y CB 1.575 40.008 38.460 -0.045 0.000 1.152 99 Y HN 0.107 nan 8.280 nan 0.000 0.511 100 V N 5.628 125.615 119.914 0.122 0.000 2.417 100 V HA 0.284 4.403 4.120 -0.001 0.000 0.291 100 V C -0.433 175.685 176.094 0.041 0.000 1.024 100 V CA -0.897 61.433 62.300 0.050 0.000 0.861 100 V CB 1.832 33.661 31.823 0.010 0.000 0.985 100 V HN 0.492 nan 8.190 nan 0.000 0.436 101 V N 5.106 125.032 119.914 0.019 0.000 2.539 101 V HA 0.841 4.961 4.120 -0.001 0.000 0.292 101 V C 0.108 176.201 176.094 -0.002 0.000 1.045 101 V CA 0.625 62.927 62.300 0.002 0.000 0.945 101 V CB 1.894 33.711 31.823 -0.009 0.000 0.993 101 V HN 1.110 nan 8.190 nan 0.000 0.464 102 T N 3.838 118.387 114.554 -0.009 0.000 2.711 102 T HA 0.402 4.751 4.350 -0.001 0.000 0.302 102 T C -0.844 173.838 174.700 -0.030 0.000 1.373 102 T CA -0.697 61.391 62.100 -0.021 0.000 1.000 102 T CB 1.262 70.113 68.868 -0.028 0.000 1.483 102 T HN 0.775 nan 8.240 nan 0.000 0.499 103 N N 2.130 120.786 118.700 -0.073 0.000 2.525 103 N HA 0.247 4.986 4.740 -0.001 0.000 0.271 103 N C 1.323 176.764 175.510 -0.116 0.000 1.194 103 N CA -0.447 52.550 53.050 -0.088 0.000 0.964 103 N CB 0.618 38.951 38.487 -0.257 0.000 1.126 103 N HN 0.643 nan 8.380 nan 0.000 0.452 104 N N 1.767 120.461 118.700 -0.010 0.000 2.309 104 N HA -0.206 4.533 4.740 -0.001 0.000 0.182 104 N C 1.077 176.594 175.510 0.012 0.000 1.018 104 N CA 0.867 53.924 53.050 0.012 0.000 0.876 104 N CB -0.043 38.478 38.487 0.055 0.000 0.972 104 N HN 0.714 nan 8.380 nan 0.000 0.434 105 H N -0.423 118.673 119.070 0.043 0.000 2.561 105 H HA 0.034 4.590 4.556 0.000 0.000 0.278 105 H C 1.580 176.941 175.328 0.056 0.000 1.014 105 H CA 0.526 56.597 56.048 0.038 0.000 1.211 105 H CB 0.010 29.789 29.762 0.030 0.000 1.365 105 H HN 0.107 nan 8.280 nan 0.000 0.594 106 V N 1.293 121.044 119.914 -0.272 0.000 2.521 106 V HA -0.121 3.998 4.120 -0.001 0.000 0.239 106 V C 2.795 178.901 176.094 0.020 0.000 1.053 106 V CA 1.020 63.242 62.300 -0.131 0.000 1.073 106 V CB -0.000 31.698 31.823 -0.208 0.000 0.746 106 V HN 0.460 nan 8.190 nan 0.000 0.476 107 V N -1.512 118.403 119.914 0.001 0.000 3.623 107 V HA 0.161 4.280 4.120 -0.001 0.000 0.271 107 V C 0.736 176.882 176.094 0.086 0.000 1.248 107 V CA 0.311 62.639 62.300 0.047 0.000 1.156 107 V CB -0.464 31.373 31.823 0.023 0.000 0.870 107 V HN 0.460 nan 8.190 nan 0.000 0.453 108 D N 2.341 122.796 120.400 0.092 0.000 2.458 108 D HA 0.052 4.692 4.640 -0.001 0.000 0.243 108 D C 0.661 177.072 176.300 0.184 0.000 1.146 108 D CA 0.861 54.924 54.000 0.105 0.000 0.877 108 D CB -0.063 40.784 40.800 0.078 0.000 1.176 108 D HN 0.454 nan 8.370 nan 0.000 0.461 109 N N 1.113 119.914 118.700 0.169 0.000 2.815 109 N HA -0.166 4.573 4.740 -0.001 0.000 0.249 109 N C -0.992 174.696 175.510 0.295 0.000 1.114 109 N CA 0.873 54.070 53.050 0.245 0.000 0.717 109 N CB -1.374 37.281 38.487 0.279 0.000 1.074 109 N HN 0.497 nan 8.380 nan 0.000 0.555 110 A N -0.514 122.407 122.820 0.169 0.000 2.331 110 A HA 0.588 4.907 4.320 -0.001 0.000 0.283 110 A C 1.305 178.928 177.584 0.066 0.000 1.142 110 A CA 0.279 52.361 52.037 0.076 0.000 0.812 110 A CB 0.644 19.679 19.000 0.058 0.000 1.074 110 A HN 0.199 nan 8.150 nan 0.000 0.497 111 T N 0.727 115.289 114.554 0.014 0.000 3.046 111 T HA 0.177 4.527 4.350 -0.001 0.000 0.242 111 T C 0.230 174.952 174.700 0.037 0.000 1.018 111 T CA 0.788 62.925 62.100 0.062 0.000 1.131 111 T CB 0.136 69.018 68.868 0.023 0.000 0.904 111 T HN 0.375 nan 8.240 nan 0.000 0.459 112 V N 2.988 122.890 119.914 -0.020 0.000 2.443 112 V HA 0.572 4.692 4.120 -0.001 0.000 0.293 112 V C -1.045 175.039 176.094 -0.017 0.000 1.021 112 V CA -1.296 60.994 62.300 -0.016 0.000 0.848 112 V CB 1.517 33.316 31.823 -0.040 0.000 0.998 112 V HN 0.427 nan 8.190 nan 0.000 0.424 113 I N 4.019 124.595 120.570 0.010 0.000 2.355 113 I HA 0.642 4.812 4.170 -0.001 0.000 0.288 113 I C -0.431 175.701 176.117 0.025 0.000 0.999 113 I CA 0.050 61.358 61.300 0.015 0.000 1.163 113 I CB 1.022 39.037 38.000 0.026 0.000 1.316 113 I HN 0.496 nan 8.210 nan 0.000 0.454 114 K N 5.409 125.823 120.400 0.022 0.000 2.207 114 K HA 0.807 5.127 4.320 -0.001 0.000 0.255 114 K C -1.320 175.311 176.600 0.051 0.000 0.941 114 K CA -0.887 55.422 56.287 0.037 0.000 0.825 114 K CB 2.448 34.961 32.500 0.021 0.000 1.119 114 K HN 0.510 nan 8.250 nan 0.000 0.430 115 V N 1.822 121.788 119.914 0.086 0.000 2.960 115 V HA 0.426 4.546 4.120 -0.001 0.000 0.315 115 V C -1.005 175.172 176.094 0.137 0.000 1.087 115 V CA -0.854 61.505 62.300 0.099 0.000 0.982 115 V CB 1.933 33.814 31.823 0.097 0.000 1.039 115 V HN 0.769 nan 8.190 nan 0.000 0.437 116 Q N 2.074 121.944 119.800 0.116 0.000 2.263 116 Q HA 0.584 4.923 4.340 -0.001 0.000 0.266 116 Q C -1.493 174.575 176.000 0.114 0.000 1.002 116 Q CA -0.564 55.312 55.803 0.122 0.000 0.790 116 Q CB 1.824 30.601 28.738 0.065 0.000 1.272 116 Q HN 0.712 nan 8.270 nan 0.000 0.435 117 L N 1.460 122.779 121.223 0.160 0.000 2.468 117 L HA 0.125 4.465 4.340 -0.001 0.000 0.253 117 L C 1.615 178.527 176.870 0.071 0.000 1.237 117 L CA 0.484 55.393 54.840 0.116 0.000 0.823 117 L CB 0.318 42.477 42.059 0.167 0.000 1.124 117 L HN 0.936 nan 8.230 nan 0.000 0.504 118 S N -0.649 115.082 115.700 0.051 0.000 2.453 118 S HA -0.138 4.331 4.470 -0.001 0.000 0.231 118 S C 1.100 175.721 174.600 0.034 0.000 1.005 118 S CA 0.864 59.086 58.200 0.036 0.000 0.949 118 S CB -0.324 62.892 63.200 0.026 0.000 0.774 118 S HN 0.839 nan 8.310 nan 0.000 0.510 119 D N 0.032 120.458 120.400 0.042 0.000 2.340 119 D HA 0.254 4.894 4.640 -0.001 0.000 0.220 119 D C 1.391 177.709 176.300 0.031 0.000 1.039 119 D CA 0.608 54.628 54.000 0.034 0.000 0.866 119 D CB -0.565 40.257 40.800 0.036 0.000 0.913 119 D HN 0.609 nan 8.370 nan 0.000 0.523 120 G N 0.355 109.178 108.800 0.039 0.000 2.157 120 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.239 120 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.239 120 G C 0.182 175.090 174.900 0.013 0.000 0.982 120 G CA -0.200 44.915 45.100 0.026 0.000 0.650 120 G HN 0.442 nan 8.290 nan 0.000 0.527 121 R N 0.646 121.165 120.500 0.031 0.000 2.491 121 R HA 0.490 4.830 4.340 -0.001 0.000 0.283 121 R C 0.497 176.768 176.300 -0.049 0.000 1.072 121 R CA 0.273 56.350 56.100 -0.037 0.000 1.048 121 R CB 0.542 30.847 30.300 0.008 0.000 0.983 121 R HN 0.275 nan 8.270 nan 0.000 0.450 122 K N 2.435 122.705 120.400 -0.217 0.000 2.123 122 K HA 0.427 4.747 4.320 -0.001 0.000 0.259 122 K C -0.858 175.492 176.600 -0.417 0.000 0.960 122 K CA -0.382 55.815 56.287 -0.150 0.000 0.872 122 K CB 1.128 33.572 32.500 -0.093 0.000 1.079 122 K HN 0.246 nan 8.250 nan 0.000 0.440 123 F N -0.194 119.750 119.950 -0.009 0.000 2.675 123 F HA 0.320 4.846 4.527 -0.001 0.000 0.324 123 F C -0.015 175.779 175.800 -0.010 0.000 1.106 123 F CA -0.951 57.043 58.000 -0.011 0.000 0.970 123 F CB 1.541 40.533 39.000 -0.013 0.000 1.385 123 F HN 0.349 nan 8.300 nan 0.000 0.489 124 D N 0.321 120.847 120.400 0.210 0.000 2.268 124 D HA 0.709 5.348 4.640 -0.001 0.000 0.249 124 D C -0.914 175.448 176.300 0.104 0.000 1.008 124 D CA -0.132 53.936 54.000 0.115 0.000 0.939 124 D CB 1.987 42.829 40.800 0.070 0.000 1.170 124 D HN 0.651 nan 8.370 nan 0.000 0.468 125 A N 1.083 123.943 122.820 0.066 0.000 2.498 125 A HA 0.655 4.974 4.320 -0.001 0.000 0.298 125 A C -0.794 176.817 177.584 0.045 0.000 1.075 125 A CA -0.754 51.310 52.037 0.045 0.000 0.714 125 A CB 1.815 20.837 19.000 0.037 0.000 1.299 125 A HN 0.334 nan 8.150 nan 0.000 0.407 126 K N 1.474 121.900 120.400 0.044 0.000 2.328 126 K HA 0.480 4.800 4.320 -0.001 0.000 0.246 126 K C -0.901 175.733 176.600 0.057 0.000 0.955 126 K CA -0.956 55.362 56.287 0.052 0.000 0.817 126 K CB 1.695 34.226 32.500 0.052 0.000 1.208 126 K HN 0.679 nan 8.250 nan 0.000 0.432 127 M N 2.573 122.207 119.600 0.056 0.000 2.246 127 M HA -0.014 4.465 4.480 -0.001 0.000 0.350 127 M C 1.141 177.475 176.300 0.057 0.000 1.406 127 M CA 0.328 55.659 55.300 0.052 0.000 1.089 127 M CB 0.748 33.374 32.600 0.044 0.000 1.782 127 M HN 0.606 nan 8.290 nan 0.000 0.457 128 V N 3.493 123.445 119.914 0.062 0.000 3.085 128 V HA 0.527 4.647 4.120 -0.001 0.000 0.245 128 V C 0.584 176.695 176.094 0.027 0.000 1.114 128 V CA 1.533 63.869 62.300 0.060 0.000 1.108 128 V CB 0.894 32.776 31.823 0.100 0.000 0.798 128 V HN 0.906 nan 8.190 nan 0.000 0.471 129 G N 0.112 108.922 108.800 0.017 0.000 2.451 129 G HA2 0.554 4.514 3.960 -0.001 0.000 0.292 129 G HA3 0.554 4.514 3.960 -0.001 0.000 0.292 129 G C -1.520 173.386 174.900 0.009 0.000 1.427 129 G CA -0.264 44.841 45.100 0.009 0.000 0.792 129 G HN 0.670 nan 8.290 nan 0.000 0.498 130 K N -1.212 119.194 120.400 0.011 0.000 2.556 130 K HA 0.749 5.069 4.320 -0.001 0.000 0.289 130 K C -2.194 174.415 176.600 0.015 0.000 1.040 130 K CA -0.943 55.352 56.287 0.013 0.000 0.894 130 K CB 2.503 35.016 32.500 0.021 0.000 1.547 130 K HN 0.523 nan 8.250 nan 0.000 0.417 131 D N 0.368 120.780 120.400 0.020 0.000 2.474 131 D HA 0.291 4.931 4.640 -0.001 0.000 0.234 131 D C -2.362 173.960 176.300 0.036 0.000 1.323 131 D CA -1.474 52.540 54.000 0.022 0.000 0.915 131 D CB 1.744 42.552 40.800 0.014 0.000 1.487 131 D HN 0.240 nan 8.370 nan 0.000 0.524 132 P HA -0.054 nan 4.420 nan 0.000 0.225 132 P C 1.497 178.834 177.300 0.062 0.000 1.148 132 P CA 0.356 63.489 63.100 0.055 0.000 0.779 132 P CB 0.314 32.041 31.700 0.045 0.000 0.780 133 R N 0.096 120.629 120.500 0.055 0.000 2.075 133 R HA -0.032 4.308 4.340 -0.001 0.000 0.232 133 R C 2.046 178.406 176.300 0.100 0.000 1.126 133 R CA 2.028 58.169 56.100 0.067 0.000 0.963 133 R CB -1.152 29.177 30.300 0.049 0.000 0.858 133 R HN 0.305 nan 8.270 nan 0.000 0.435 134 S N -0.189 115.554 115.700 0.072 0.000 2.556 134 S HA -0.015 4.455 4.470 -0.001 0.000 0.216 134 S C 0.147 174.794 174.600 0.078 0.000 0.970 134 S CA 0.257 58.490 58.200 0.055 0.000 0.912 134 S CB 0.162 63.355 63.200 -0.011 0.000 0.790 134 S HN 0.274 nan 8.310 nan 0.000 0.504 135 D N 0.815 121.275 120.400 0.100 0.000 2.697 135 D HA -0.154 4.486 4.640 -0.001 0.000 0.235 135 D C -0.991 175.364 176.300 0.091 0.000 1.167 135 D CA 0.554 54.630 54.000 0.127 0.000 0.656 135 D CB -1.490 39.424 40.800 0.191 0.000 1.025 135 D HN 0.475 nan 8.370 nan 0.000 0.419 136 I N 0.532 121.130 120.570 0.047 0.000 2.468 136 I HA 0.613 4.782 4.170 -0.001 0.000 0.285 136 I C 0.416 176.538 176.117 0.009 0.000 1.039 136 I CA -0.692 60.619 61.300 0.018 0.000 1.074 136 I CB 1.234 39.231 38.000 -0.005 0.000 1.228 136 I HN 0.219 nan 8.210 nan 0.000 0.436 137 A N 7.225 130.046 122.820 0.002 0.000 2.354 137 A HA 0.877 5.196 4.320 -0.001 0.000 0.321 137 A C -1.262 176.318 177.584 -0.006 0.000 1.125 137 A CA -0.612 51.425 52.037 -0.000 0.000 0.799 137 A CB 2.157 21.159 19.000 0.003 0.000 1.293 137 A HN 0.698 nan 8.150 nan 0.000 0.452 138 L N 2.073 123.294 121.223 -0.004 0.000 2.365 138 L HA 0.739 5.079 4.340 -0.001 0.000 0.273 138 L C -0.960 175.932 176.870 0.037 0.000 1.000 138 L CA -0.836 54.004 54.840 -0.001 0.000 0.819 138 L CB 1.480 43.507 42.059 -0.052 0.000 1.284 138 L HN 0.817 nan 8.230 nan 0.000 0.418 139 I N 0.650 121.260 120.570 0.067 0.000 3.002 139 I HA 0.577 4.746 4.170 -0.001 0.000 0.310 139 I C -1.169 175.030 176.117 0.137 0.000 1.087 139 I CA -0.800 60.550 61.300 0.083 0.000 1.017 139 I CB 2.183 40.212 38.000 0.048 0.000 1.226 139 I HN 0.586 nan 8.210 nan 0.000 0.443 140 Q N 2.597 122.454 119.800 0.095 0.000 2.337 140 Q HA 0.575 4.915 4.340 -0.001 0.000 0.270 140 Q C -1.408 174.570 176.000 -0.037 0.000 1.043 140 Q CA -0.830 54.987 55.803 0.024 0.000 0.794 140 Q CB 2.467 31.209 28.738 0.007 0.000 1.281 140 Q HN 0.691 nan 8.270 nan 0.000 0.446 141 I N 4.032 124.535 120.570 -0.112 0.000 2.452 141 I HA 0.014 4.184 4.170 -0.001 0.000 0.287 141 I C 0.163 176.225 176.117 -0.091 0.000 1.079 141 I CA -0.269 60.951 61.300 -0.133 0.000 1.387 141 I CB 0.776 38.574 38.000 -0.337 0.000 1.404 141 I HN 0.410 nan 8.210 nan 0.000 0.522 142 Q N 6.606 126.414 119.800 0.013 0.000 2.297 142 Q HA 0.101 4.441 4.340 -0.001 0.000 0.267 142 Q C -0.071 175.995 176.000 0.111 0.000 1.006 142 Q CA 0.047 55.877 55.803 0.045 0.000 0.896 142 Q CB 0.460 29.238 28.738 0.065 0.000 1.186 142 Q HN 0.552 nan 8.270 nan 0.000 0.392 143 N N 0.825 119.561 118.700 0.059 0.000 2.708 143 N HA -0.116 4.623 4.740 -0.001 0.000 0.255 143 N C -2.463 173.141 175.510 0.155 0.000 1.046 143 N CA 0.263 53.372 53.050 0.098 0.000 0.715 143 N CB -1.317 37.246 38.487 0.128 0.000 0.895 143 N HN 0.432 nan 8.380 nan 0.000 0.545 144 P HA 0.160 nan 4.420 nan 0.000 0.268 144 P C -0.015 177.286 177.300 0.000 0.000 1.204 144 P CA 0.438 63.430 63.100 -0.179 0.000 0.768 144 P CB 0.944 32.493 31.700 -0.252 0.000 0.842 145 K N 2.596 123.044 120.400 0.080 0.000 2.468 145 K HA 0.262 4.582 4.320 -0.001 0.000 0.252 145 K C -0.410 176.232 176.600 0.071 0.000 0.932 145 K CA -0.561 55.787 56.287 0.103 0.000 0.794 145 K CB 0.673 33.271 32.500 0.164 0.000 1.241 145 K HN 0.264 nan 8.250 nan 0.000 0.428 146 N N 2.303 121.021 118.700 0.029 0.000 2.669 146 N HA -0.216 4.524 4.740 -0.001 0.000 0.266 146 N C -1.297 174.217 175.510 0.006 0.000 1.024 146 N CA 0.750 53.813 53.050 0.021 0.000 0.766 146 N CB -0.898 37.612 38.487 0.040 0.000 0.898 146 N HN 0.343 nan 8.380 nan 0.000 0.548 147 L N 0.338 121.542 121.223 -0.033 0.000 2.344 147 L HA 0.493 4.833 4.340 -0.001 0.000 0.272 147 L C 0.841 177.690 176.870 -0.036 0.000 1.035 147 L CA -0.117 54.690 54.840 -0.055 0.000 0.807 147 L CB 1.687 43.675 42.059 -0.119 0.000 1.237 147 L HN 0.107 nan 8.230 nan 0.000 0.442 148 T N 1.874 116.411 114.554 -0.028 0.000 2.823 148 T HA 0.807 5.156 4.350 -0.001 0.000 0.279 148 T C -0.357 174.331 174.700 -0.020 0.000 0.998 148 T CA -0.561 61.528 62.100 -0.018 0.000 0.994 148 T CB 1.599 70.462 68.868 -0.008 0.000 0.960 148 T HN 0.687 nan 8.240 nan 0.000 0.448 149 A N 2.835 125.646 122.820 -0.014 0.000 2.320 149 A HA 0.811 5.131 4.320 -0.001 0.000 0.334 149 A C -0.262 177.320 177.584 -0.004 0.000 1.147 149 A CA -0.801 51.231 52.037 -0.009 0.000 0.820 149 A CB 0.566 19.564 19.000 -0.004 0.000 1.218 149 A HN 0.917 nan 8.150 nan 0.000 0.482 150 I N 0.802 121.371 120.570 -0.002 0.000 2.581 150 I HA 0.231 4.400 4.170 -0.001 0.000 0.288 150 I C 0.550 176.667 176.117 -0.000 0.000 1.047 150 I CA -0.377 60.922 61.300 -0.001 0.000 1.374 150 I CB 0.800 38.800 38.000 0.000 0.000 1.423 150 I HN 0.613 nan 8.210 nan 0.000 0.549 151 K N 8.306 128.705 120.400 -0.000 0.000 2.267 151 K HA 0.282 4.602 4.320 -0.001 0.000 0.282 151 K C -0.798 175.801 176.600 -0.002 0.000 1.078 151 K CA -0.506 55.781 56.287 -0.001 0.000 0.903 151 K CB 0.754 33.254 32.500 -0.000 0.000 1.111 151 K HN 0.645 nan 8.250 nan 0.000 0.475 152 M N 3.361 122.959 119.600 -0.004 0.000 2.219 152 M HA 0.094 4.573 4.480 -0.001 0.000 0.353 152 M C 0.205 176.502 176.300 -0.005 0.000 1.304 152 M CA 0.008 55.304 55.300 -0.006 0.000 1.115 152 M CB 1.188 33.782 32.600 -0.010 0.000 1.664 152 M HN 0.690 nan 8.290 nan 0.000 0.459 153 A N 2.277 125.094 122.820 -0.005 0.000 2.242 153 A HA 0.318 4.637 4.320 -0.001 0.000 0.304 153 A C -0.555 177.025 177.584 -0.007 0.000 1.100 153 A CA -0.632 51.403 52.037 -0.004 0.000 0.860 153 A CB 0.474 19.474 19.000 -0.001 0.000 1.168 153 A HN 0.712 nan 8.150 nan 0.000 0.503 154 D N 0.200 120.596 120.400 -0.006 0.000 2.393 154 D HA 0.332 4.972 4.640 -0.001 0.000 0.232 154 D C 1.099 177.393 176.300 -0.010 0.000 1.192 154 D CA 0.367 54.362 54.000 -0.008 0.000 0.882 154 D CB 0.455 41.251 40.800 -0.007 0.000 1.038 154 D HN 0.282 nan 8.370 nan 0.000 0.499 155 S N 2.713 118.404 115.700 -0.014 0.000 2.381 155 S HA -0.222 4.248 4.470 -0.001 0.000 0.230 155 S C 1.177 175.769 174.600 -0.013 0.000 1.052 155 S CA 1.368 59.559 58.200 -0.016 0.000 1.068 155 S CB -0.087 63.100 63.200 -0.023 0.000 0.918 155 S HN 0.615 nan 8.310 nan 0.000 0.448 156 D N 1.248 121.641 120.400 -0.011 0.000 2.265 156 D HA -0.031 4.609 4.640 -0.001 0.000 0.208 156 D C 1.663 177.958 176.300 -0.008 0.000 0.977 156 D CA 1.020 55.015 54.000 -0.009 0.000 0.871 156 D CB -0.294 40.501 40.800 -0.008 0.000 0.925 156 D HN 0.471 nan 8.370 nan 0.000 0.485 157 A N 0.198 123.013 122.820 -0.008 0.000 2.238 157 A HA 0.102 4.422 4.320 -0.001 0.000 0.208 157 A C 1.019 178.597 177.584 -0.009 0.000 1.177 157 A CA -0.137 51.896 52.037 -0.007 0.000 0.804 157 A CB -0.284 18.713 19.000 -0.005 0.000 0.823 157 A HN 0.146 nan 8.150 nan 0.000 0.482 158 L N 1.092 122.309 121.223 -0.011 0.000 2.367 158 L HA 0.266 4.606 4.340 -0.001 0.000 0.275 158 L C 0.458 177.316 176.870 -0.020 0.000 1.129 158 L CA -0.010 54.821 54.840 -0.015 0.000 0.839 158 L CB 0.630 42.680 42.059 -0.016 0.000 1.133 158 L HN 0.363 nan 8.230 nan 0.000 0.453 159 R N 2.069 122.552 120.500 -0.028 0.000 2.854 159 R HA 0.345 4.685 4.340 -0.001 0.000 0.271 159 R C 0.574 176.842 176.300 -0.053 0.000 0.996 159 R CA -0.878 55.200 56.100 -0.036 0.000 0.961 159 R CB 2.083 32.362 30.300 -0.035 0.000 1.182 159 R HN 0.339 nan 8.270 nan 0.000 0.479 160 V N 1.132 121.012 119.914 -0.057 0.000 2.270 160 V HA -0.146 3.973 4.120 -0.001 0.000 0.245 160 V C 2.228 178.257 176.094 -0.108 0.000 1.043 160 V CA 2.504 64.763 62.300 -0.070 0.000 1.014 160 V CB -0.658 31.132 31.823 -0.056 0.000 0.645 160 V HN 1.123 nan 8.190 nan 0.000 0.447 161 G N -0.231 108.497 108.800 -0.120 0.000 2.507 161 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.221 161 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.221 161 G C 0.471 175.186 174.900 -0.309 0.000 1.119 161 G CA 0.726 45.712 45.100 -0.190 0.000 0.751 161 G HN 0.507 nan 8.290 nan 0.000 0.574 162 D N -0.369 119.902 120.400 -0.215 0.000 2.563 162 D HA 0.056 4.695 4.640 -0.001 0.000 0.229 162 D C 0.051 176.207 176.300 -0.240 0.000 1.159 162 D CA 0.417 54.299 54.000 -0.197 0.000 0.869 162 D CB 0.220 40.974 40.800 -0.076 0.000 1.203 162 D HN 0.323 nan 8.370 nan 0.000 0.478 163 Y N 0.232 120.527 120.300 -0.008 0.000 2.307 163 Y HA 0.360 4.909 4.550 -0.001 0.000 0.324 163 Y C 1.203 177.098 175.900 -0.008 0.000 1.238 163 Y CA 0.072 58.168 58.100 -0.007 0.000 1.280 163 Y CB 1.432 39.889 38.460 -0.005 0.000 1.248 163 Y HN 0.099 nan 8.280 nan 0.000 0.508 164 T N 2.062 116.736 114.554 0.201 0.000 2.916 164 T HA 0.521 4.871 4.350 -0.001 0.000 0.305 164 T C -1.863 172.884 174.700 0.078 0.000 1.119 164 T CA -0.638 61.519 62.100 0.095 0.000 1.008 164 T CB 1.639 70.539 68.868 0.053 0.000 1.129 164 T HN 0.403 nan 8.240 nan 0.000 0.480 165 V N 2.229 122.170 119.914 0.047 0.000 2.733 165 V HA 0.887 5.006 4.120 -0.001 0.000 0.306 165 V C -0.992 175.115 176.094 0.022 0.000 1.084 165 V CA -0.466 61.852 62.300 0.031 0.000 0.905 165 V CB 1.464 33.300 31.823 0.021 0.000 1.010 165 V HN 1.139 nan 8.190 nan 0.000 0.424 166 A N 7.267 130.098 122.820 0.018 0.000 2.325 166 A HA 0.951 5.270 4.320 -0.001 0.000 0.333 166 A C -0.850 176.738 177.584 0.008 0.000 1.155 166 A CA -0.666 51.379 52.037 0.014 0.000 0.814 166 A CB 1.067 20.076 19.000 0.014 0.000 1.206 166 A HN 0.870 nan 8.150 nan 0.000 0.482 167 I N 1.442 122.015 120.570 0.005 0.000 2.534 167 I HA 0.660 4.829 4.170 -0.001 0.000 0.288 167 I C 0.438 176.552 176.117 -0.004 0.000 1.077 167 I CA -0.284 61.016 61.300 0.001 0.000 1.051 167 I CB 2.245 40.247 38.000 0.004 0.000 1.234 167 I HN 0.876 nan 8.210 nan 0.000 0.425 168 G N 3.840 112.630 108.800 -0.015 0.000 2.570 168 G HA2 0.274 4.233 3.960 -0.001 0.000 0.310 168 G HA3 0.274 4.233 3.960 -0.001 0.000 0.310 168 G C -1.711 173.163 174.900 -0.042 0.000 1.266 168 G CA -0.620 44.466 45.100 -0.024 0.000 0.825 168 G HN 0.607 nan 8.290 nan 0.000 0.483 169 N N 0.490 119.154 118.700 -0.060 0.000 2.765 169 N HA 0.359 5.098 4.740 -0.001 0.000 0.277 169 N C -1.743 173.676 175.510 -0.151 0.000 1.750 169 N CA -1.537 51.471 53.050 -0.070 0.000 0.827 169 N CB 1.732 40.207 38.487 -0.021 0.000 1.200 169 N HN 0.080 nan 8.380 nan 0.000 0.494 170 P HA -0.110 nan 4.420 nan 0.000 0.216 170 P C -0.268 176.538 177.300 -0.823 0.000 1.153 170 P CA 1.498 64.139 63.100 -0.765 0.000 0.858 170 P CB 0.100 31.039 31.700 -1.268 0.000 0.789 171 F N -3.860 116.114 119.950 0.041 0.000 2.811 171 F HA 0.457 4.984 4.527 -0.001 0.000 0.342 171 F C 1.575 177.397 175.800 0.036 0.000 1.203 171 F CA -0.047 57.975 58.000 0.038 0.000 1.173 171 F CB 0.294 39.313 39.000 0.032 0.000 1.094 171 F HN -0.030 nan 8.300 nan 0.000 0.510 172 G N 1.101 109.971 108.800 0.117 0.000 2.480 172 G HA2 -0.405 3.554 3.960 -0.001 0.000 0.246 172 G HA3 -0.405 3.554 3.960 -0.001 0.000 0.246 172 G C 1.250 176.202 174.900 0.086 0.000 1.073 172 G CA 0.850 46.005 45.100 0.091 0.000 0.643 172 G HN 0.399 nan 8.290 nan 0.000 0.525 173 L N 0.664 121.960 121.223 0.123 0.000 2.270 173 L HA 0.274 4.614 4.340 -0.001 0.000 0.217 173 L C 1.716 178.628 176.870 0.070 0.000 1.107 173 L CA 1.434 56.334 54.840 0.101 0.000 0.772 173 L CB -0.891 41.247 42.059 0.132 0.000 0.902 173 L HN 1.259 nan 8.230 nan 0.000 0.439 174 G N -0.895 107.940 108.800 0.058 0.000 2.356 174 G HA2 0.029 3.988 3.960 -0.001 0.000 0.288 174 G HA3 0.029 3.988 3.960 -0.001 0.000 0.288 174 G C -1.485 173.430 174.900 0.024 0.000 1.302 174 G CA -0.912 44.211 45.100 0.039 0.000 0.887 174 G HN 0.006 nan 8.290 nan 0.000 0.521 175 E N 0.560 120.771 120.200 0.019 0.000 2.180 175 E HA 0.472 4.822 4.350 -0.001 0.000 0.283 175 E C -0.448 176.157 176.600 0.008 0.000 1.061 175 E CA 0.124 56.530 56.400 0.009 0.000 0.861 175 E CB 0.962 30.669 29.700 0.012 0.000 1.056 175 E HN 0.354 nan 8.360 nan 0.000 0.407 176 T N 2.207 116.758 114.554 -0.005 0.000 2.779 176 T HA 0.328 4.678 4.350 -0.001 0.000 0.280 176 T C -0.606 174.091 174.700 -0.004 0.000 0.987 176 T CA -0.678 61.421 62.100 -0.002 0.000 0.966 176 T CB 1.397 70.252 68.868 -0.022 0.000 0.933 176 T HN 0.248 nan 8.240 nan 0.000 0.442 177 V N 2.796 122.713 119.914 0.005 0.000 2.581 177 V HA 0.892 5.012 4.120 -0.001 0.000 0.303 177 V C -0.437 175.663 176.094 0.009 0.000 1.041 177 V CA -0.028 62.275 62.300 0.005 0.000 0.907 177 V CB 1.865 33.691 31.823 0.006 0.000 0.994 177 V HN 0.926 nan 8.190 nan 0.000 0.442 178 T N 3.898 118.458 114.554 0.010 0.000 2.903 178 T HA 0.726 5.075 4.350 -0.001 0.000 0.299 178 T C -0.421 174.290 174.700 0.019 0.000 1.093 178 T CA 0.199 62.309 62.100 0.016 0.000 1.002 178 T CB 1.730 70.608 68.868 0.017 0.000 1.127 178 T HN 1.437 nan 8.240 nan 0.000 0.488 179 S N 1.488 117.203 115.700 0.025 0.000 2.806 179 S HA 1.052 5.521 4.470 -0.001 0.000 0.315 179 S C 0.283 174.915 174.600 0.053 0.000 1.127 179 S CA 0.062 58.283 58.200 0.036 0.000 0.918 179 S CB 1.582 64.796 63.200 0.023 0.000 1.240 179 S HN 1.578 nan 8.310 nan 0.000 0.552 180 G N -0.290 108.564 108.800 0.090 0.000 2.368 180 G HA2 0.393 4.352 3.960 -0.001 0.000 0.269 180 G HA3 0.393 4.352 3.960 -0.001 0.000 0.269 180 G C -1.524 173.458 174.900 0.136 0.000 1.291 180 G CA -0.297 44.862 45.100 0.098 0.000 0.903 180 G HN 1.654 nan 8.290 nan 0.000 0.483 181 I N -2.539 118.060 120.570 0.049 0.000 3.174 181 I HA 0.784 4.954 4.170 -0.001 0.000 0.313 181 I C -0.194 175.895 176.117 -0.048 0.000 1.155 181 I CA -1.544 59.740 61.300 -0.026 0.000 0.977 181 I CB 2.066 39.987 38.000 -0.132 0.000 1.248 181 I HN 0.377 nan 8.210 nan 0.000 0.453 182 V N 3.294 123.165 119.914 -0.072 0.000 2.393 182 V HA -0.000 4.119 4.120 -0.001 0.000 0.257 182 V C 1.331 177.380 176.094 -0.076 0.000 1.040 182 V CA 0.597 62.857 62.300 -0.066 0.000 1.097 182 V CB -0.097 31.689 31.823 -0.061 0.000 1.101 182 V HN 0.918 nan 8.190 nan 0.000 0.479 183 S N 3.369 119.019 115.700 -0.082 0.000 2.382 183 S HA 0.118 4.588 4.470 -0.001 0.000 0.228 183 S C 0.777 175.331 174.600 -0.077 0.000 1.027 183 S CA 1.237 59.387 58.200 -0.084 0.000 0.991 183 S CB 0.083 63.220 63.200 -0.106 0.000 0.823 183 S HN 1.021 nan 8.310 nan 0.000 0.469 184 A N 0.195 122.966 122.820 -0.081 0.000 2.555 184 A HA 0.605 4.924 4.320 -0.001 0.000 0.297 184 A C -1.604 175.957 177.584 -0.038 0.000 1.060 184 A CA -0.553 51.450 52.037 -0.056 0.000 0.710 184 A CB 0.879 19.843 19.000 -0.060 0.000 1.282 184 A HN 0.111 nan 8.150 nan 0.000 0.399 185 L N 3.431 124.646 121.223 -0.014 0.000 2.701 185 L HA 0.437 4.777 4.340 -0.001 0.000 0.237 185 L C 1.613 178.502 176.870 0.032 0.000 1.204 185 L CA 1.199 56.041 54.840 0.005 0.000 1.109 185 L CB -0.599 41.457 42.059 -0.004 0.000 1.409 185 L HN 1.393 nan 8.230 nan 0.000 0.428 186 G N 1.858 110.697 108.800 0.064 0.000 3.130 186 G HA2 -0.464 3.495 3.960 -0.001 0.000 0.309 186 G HA3 -0.464 3.495 3.960 -0.001 0.000 0.309 186 G C 0.836 175.775 174.900 0.066 0.000 1.284 186 G CA 1.233 46.394 45.100 0.101 0.000 1.295 186 G HN 0.660 nan 8.290 nan 0.000 1.019 197 N N 3.067 121.823 118.700 0.094 0.000 2.874 197 N HA 0.050 4.790 4.740 -0.001 0.000 0.316 197 N C -1.114 174.444 175.510 0.080 0.000 1.205 197 N CA -0.028 53.074 53.050 0.086 0.000 1.180 197 N CB -0.981 37.523 38.487 0.028 0.000 1.450 197 N HN 0.314 nan 8.380 nan 0.000 0.528 198 F N 1.415 121.404 119.950 0.065 0.000 2.608 198 F HA 0.100 4.627 4.527 0.000 0.000 0.380 198 F C 1.219 177.051 175.800 0.053 0.000 1.083 198 F CA 0.092 58.152 58.000 0.100 0.000 1.266 198 F CB 0.347 39.470 39.000 0.205 0.000 1.076 198 F HN 0.177 nan 8.300 nan 0.000 0.574 199 I N 3.734 124.385 120.570 0.136 0.000 2.428 199 I HA 0.161 4.331 4.170 -0.001 0.000 0.289 199 I C -0.115 175.987 176.117 -0.025 0.000 1.019 199 I CA -0.224 61.102 61.300 0.043 0.000 1.351 199 I CB 1.151 39.152 38.000 0.002 0.000 1.412 199 I HN 0.531 nan 8.210 nan 0.000 0.513 200 Q N 4.058 123.777 119.800 -0.134 0.000 2.337 200 Q HA 0.558 4.897 4.340 -0.001 0.000 0.266 200 Q C -0.870 175.005 176.000 -0.208 0.000 1.023 200 Q CA -0.456 55.143 55.803 -0.340 0.000 0.829 200 Q CB 2.120 30.626 28.738 -0.388 0.000 1.306 200 Q HN 0.677 nan 8.270 nan 0.000 0.449 201 T N 0.706 115.135 114.554 -0.208 0.000 2.932 201 T HA 0.175 4.524 4.350 -0.001 0.000 0.318 201 T C -0.754 173.896 174.700 -0.084 0.000 1.265 201 T CA -0.627 61.408 62.100 -0.108 0.000 1.036 201 T CB 0.934 69.767 68.868 -0.058 0.000 1.209 201 T HN 0.733 nan 8.240 nan 0.000 0.484 202 D N 2.008 122.381 120.400 -0.046 0.000 2.328 202 D HA 0.228 4.868 4.640 -0.001 0.000 0.226 202 D C 0.891 177.193 176.300 0.004 0.000 1.066 202 D CA -0.116 53.873 54.000 -0.019 0.000 0.861 202 D CB -0.111 40.684 40.800 -0.009 0.000 0.912 202 D HN 0.558 nan 8.370 nan 0.000 0.521 203 A N 0.164 122.987 122.820 0.005 0.000 3.126 203 A HA 0.651 4.971 4.320 -0.001 0.000 0.268 203 A C 0.458 178.052 177.584 0.017 0.000 1.605 203 A CA -0.157 51.891 52.037 0.018 0.000 1.305 203 A CB -0.635 18.380 19.000 0.024 0.000 1.160 203 A HN 0.374 nan 8.150 nan 0.000 0.609 204 A N 0.657 123.490 122.820 0.021 0.000 3.042 204 A HA 0.934 5.254 4.320 -0.001 0.000 0.229 204 A C -0.763 176.839 177.584 0.029 0.000 1.185 204 A CA -0.565 51.488 52.037 0.027 0.000 0.844 204 A CB 0.525 19.549 19.000 0.040 0.000 1.403 204 A HN 0.688 nan 8.150 nan 0.000 0.555 205 I N -0.700 119.891 120.570 0.034 0.000 2.647 205 I HA 0.379 4.549 4.170 -0.001 0.000 0.295 205 I C -0.506 175.666 176.117 0.092 0.000 1.078 205 I CA -0.800 60.529 61.300 0.049 0.000 1.048 205 I CB 1.675 39.662 38.000 -0.023 0.000 1.239 205 I HN 0.438 nan 8.210 nan 0.000 0.421 206 N N 4.626 123.406 118.700 0.133 0.000 2.399 206 N HA 0.227 4.967 4.740 -0.001 0.000 0.259 206 N C 0.312 175.933 175.510 0.186 0.000 1.160 206 N CA 0.177 53.307 53.050 0.133 0.000 0.946 206 N CB -0.062 38.490 38.487 0.108 0.000 1.156 206 N HN 0.640 nan 8.380 nan 0.000 0.489 207 R N 0.121 120.710 120.500 0.148 0.000 3.954 207 R HA -0.144 4.196 4.340 -0.001 0.000 0.422 207 R C 0.710 177.162 176.300 0.253 0.000 1.091 207 R CA 1.079 57.277 56.100 0.162 0.000 1.168 207 R CB -2.157 28.222 30.300 0.132 0.000 1.752 207 R HN 0.567 nan 8.270 nan 0.000 0.547 208 G N 0.484 109.425 108.800 0.235 0.000 2.562 208 G HA2 0.372 4.331 3.960 -0.001 0.000 0.275 208 G HA3 0.372 4.331 3.960 -0.001 0.000 0.275 208 G C -0.178 174.735 174.900 0.022 0.000 1.196 208 G CA -0.523 44.634 45.100 0.095 0.000 0.908 208 G HN 0.037 nan 8.290 nan 0.000 0.524 209 N N 0.203 118.879 118.700 -0.040 0.000 2.444 209 N HA 0.383 5.123 4.740 -0.001 0.000 0.271 209 N C 0.535 176.056 175.510 0.019 0.000 1.069 209 N CA -0.073 52.986 53.050 0.014 0.000 0.965 209 N CB 1.477 39.996 38.487 0.054 0.000 1.092 209 N HN 0.699 nan 8.380 nan 0.000 0.476 210 A N 1.898 124.745 122.820 0.046 0.000 2.547 210 A HA 0.174 4.494 4.320 -0.001 0.000 0.269 210 A C 1.335 178.989 177.584 0.118 0.000 1.041 210 A CA 0.637 52.722 52.037 0.079 0.000 0.855 210 A CB -0.918 18.115 19.000 0.054 0.000 0.934 210 A HN 0.688 nan 8.150 nan 0.000 0.521 211 G N 2.061 110.897 108.800 0.059 0.000 2.393 211 G HA2 0.433 4.393 3.960 -0.001 0.000 0.268 211 G HA3 0.433 4.393 3.960 -0.001 0.000 0.268 211 G C 0.896 175.832 174.900 0.060 0.000 1.472 211 G CA 0.282 45.403 45.100 0.036 0.000 1.059 211 G HN 1.213 nan 8.290 nan 0.000 0.555 212 G N -0.848 107.972 108.800 0.033 0.000 2.667 212 G HA2 0.542 4.502 3.960 -0.001 0.000 0.209 212 G HA3 0.542 4.502 3.960 -0.001 0.000 0.209 212 G C 0.568 175.483 174.900 0.026 0.000 1.963 212 G CA 0.563 45.682 45.100 0.031 0.000 0.728 212 G HN 1.178 nan 8.290 nan 0.000 0.807 213 A N -0.085 122.744 122.820 0.015 0.000 2.531 213 A HA 0.512 4.831 4.320 -0.001 0.000 0.236 213 A C -0.366 177.226 177.584 0.014 0.000 1.062 213 A CA 0.304 52.348 52.037 0.012 0.000 0.760 213 A CB 0.047 19.052 19.000 0.008 0.000 0.995 213 A HN 0.561 nan 8.150 nan 0.000 0.501 214 L N 4.085 125.315 121.223 0.013 0.000 2.372 214 L HA 0.503 4.843 4.340 -0.001 0.000 0.273 214 L C -1.108 175.768 176.870 0.011 0.000 0.989 214 L CA -0.469 54.379 54.840 0.013 0.000 0.841 214 L CB 1.425 43.492 42.059 0.014 0.000 1.225 214 L HN 0.527 nan 8.230 nan 0.000 0.414 215 V N 4.214 124.136 119.914 0.014 0.000 2.769 215 V HA 0.405 4.525 4.120 -0.001 0.000 0.312 215 V C -0.012 176.095 176.094 0.021 0.000 1.058 215 V CA -0.697 61.611 62.300 0.014 0.000 0.952 215 V CB 2.361 34.191 31.823 0.011 0.000 1.019 215 V HN 0.923 nan 8.190 nan 0.000 0.445 216 N N 3.183 121.896 118.700 0.022 0.000 2.431 216 N HA 0.185 4.925 4.740 -0.001 0.000 0.289 216 N C 0.559 176.090 175.510 0.035 0.000 1.277 216 N CA -0.436 52.634 53.050 0.034 0.000 0.972 216 N CB 0.184 38.689 38.487 0.030 0.000 1.143 216 N HN 0.289 nan 8.380 nan 0.000 0.578 217 L N -0.595 120.657 121.223 0.048 0.000 2.201 217 L HA 0.071 4.411 4.340 -0.001 0.000 0.212 217 L C 1.051 177.932 176.870 0.017 0.000 1.105 217 L CA 1.313 56.173 54.840 0.033 0.000 0.775 217 L CB -1.295 40.792 42.059 0.047 0.000 0.913 217 L HN 0.555 nan 8.230 nan 0.000 0.440 218 N N -0.010 118.702 118.700 0.019 0.000 2.370 218 N HA 0.094 4.834 4.740 -0.001 0.000 0.198 218 N C 1.207 176.722 175.510 0.008 0.000 1.156 218 N CA 0.825 53.882 53.050 0.011 0.000 0.839 218 N CB 0.167 38.662 38.487 0.012 0.000 0.989 218 N HN 0.332 nan 8.380 nan 0.000 0.468 219 G N 0.692 109.497 108.800 0.009 0.000 2.160 219 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.251 219 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.251 219 G C -0.267 174.637 174.900 0.006 0.000 1.008 219 G CA -0.029 45.075 45.100 0.007 0.000 0.724 219 G HN 0.426 nan 8.290 nan 0.000 0.514 220 E N -0.817 119.387 120.200 0.008 0.000 2.214 220 E HA 0.573 4.923 4.350 -0.001 0.000 0.274 220 E C 0.068 176.670 176.600 0.004 0.000 0.977 220 E CA -1.118 55.285 56.400 0.005 0.000 0.827 220 E CB 1.906 31.609 29.700 0.005 0.000 1.130 220 E HN 0.176 nan 8.360 nan 0.000 0.394 221 L N 4.053 125.276 121.223 0.001 0.000 2.410 221 L HA 0.118 4.457 4.340 -0.001 0.000 0.273 221 L C 0.373 177.241 176.870 -0.003 0.000 1.152 221 L CA 0.695 55.535 54.840 -0.001 0.000 0.855 221 L CB 0.334 42.391 42.059 -0.004 0.000 1.129 221 L HN 0.683 nan 8.230 nan 0.000 0.463 222 I N 1.129 121.697 120.570 -0.003 0.000 4.403 222 I HA 0.666 4.835 4.170 -0.001 0.000 0.331 222 I C 0.561 176.669 176.117 -0.014 0.000 1.327 222 I CA 0.170 61.465 61.300 -0.008 0.000 1.175 222 I CB 0.402 38.400 38.000 -0.003 0.000 1.165 222 I HN 0.640 nan 8.210 nan 0.000 0.413 223 G N 1.519 110.312 108.800 -0.011 0.000 2.355 223 G HA2 0.487 4.446 3.960 -0.001 0.000 0.296 223 G HA3 0.487 4.446 3.960 -0.001 0.000 0.296 223 G C -2.130 172.767 174.900 -0.005 0.000 1.507 223 G CA -0.585 44.504 45.100 -0.018 0.000 0.823 223 G HN -0.017 nan 8.290 nan 0.000 0.569 224 I N 1.299 121.865 120.570 -0.007 0.000 2.330 224 I HA 0.282 4.451 4.170 -0.001 0.000 0.289 224 I C 0.352 176.497 176.117 0.047 0.000 1.001 224 I CA -0.788 60.522 61.300 0.016 0.000 1.193 224 I CB 1.261 39.268 38.000 0.010 0.000 1.345 224 I HN 0.459 nan 8.210 nan 0.000 0.461 225 N N 3.312 122.052 118.700 0.067 0.000 2.441 225 N HA 0.364 5.103 4.740 -0.001 0.000 0.251 225 N C -0.012 175.589 175.510 0.150 0.000 1.242 225 N CA 0.200 53.315 53.050 0.109 0.000 0.898 225 N CB 0.628 39.168 38.487 0.088 0.000 1.100 225 N HN 0.643 nan 8.380 nan 0.000 0.443 226 T N -0.784 113.887 114.554 0.195 0.000 2.841 226 T HA 0.675 5.025 4.350 -0.001 0.000 0.296 226 T C -1.679 173.087 174.700 0.110 0.000 1.166 226 T CA -0.802 61.419 62.100 0.202 0.000 1.007 226 T CB 1.023 70.033 68.868 0.236 0.000 1.253 226 T HN 0.445 nan 8.240 nan 0.000 0.511 227 A N 2.691 125.480 122.820 -0.052 0.000 2.280 227 A HA 0.549 4.869 4.320 -0.001 0.000 0.320 227 A C 1.178 178.683 177.584 -0.132 0.000 1.366 227 A CA -0.747 51.182 52.037 -0.180 0.000 0.938 227 A CB -0.682 18.027 19.000 -0.484 0.000 1.157 227 A HN 0.941 nan 8.150 nan 0.000 0.536 228 I N 0.349 120.829 120.570 -0.149 0.000 3.749 228 I HA 0.279 4.448 4.170 -0.001 0.000 0.314 228 I C -0.662 175.333 176.117 -0.203 0.000 1.278 228 I CA 0.295 61.453 61.300 -0.237 0.000 1.158 228 I CB -0.304 37.388 38.000 -0.515 0.000 1.018 228 I HN 0.373 nan 8.210 nan 0.000 0.435 229 L N 2.661 123.790 121.223 -0.156 0.000 2.426 229 L HA 0.613 4.952 4.340 -0.001 0.000 0.255 229 L C 0.971 177.776 176.870 -0.108 0.000 1.080 229 L CA -0.602 54.166 54.840 -0.121 0.000 0.960 229 L CB 0.823 42.823 42.059 -0.098 0.000 1.326 229 L HN 0.283 nan 8.230 nan 0.000 0.441 237 G N 2.182 111.048 108.800 0.110 0.000 3.468 237 G HA2 0.104 4.063 3.960 -0.001 0.000 0.219 237 G HA3 0.104 4.063 3.960 -0.001 0.000 0.219 237 G C -0.313 174.638 174.900 0.086 0.000 0.968 237 G CA 0.306 45.458 45.100 0.087 0.000 0.851 237 G HN 0.252 nan 8.290 nan 0.000 0.524 238 I N 0.722 121.367 120.570 0.124 0.000 3.174 238 I HA 0.719 4.888 4.170 -0.001 0.000 0.313 238 I C 0.044 176.203 176.117 0.071 0.000 1.155 238 I CA -0.998 60.331 61.300 0.048 0.000 0.977 238 I CB 2.118 40.095 38.000 -0.037 0.000 1.248 238 I HN 0.117 nan 8.210 nan 0.000 0.453 239 G N 2.606 111.373 108.800 -0.055 0.000 2.338 239 G HA2 0.554 4.513 3.960 -0.001 0.000 0.298 239 G HA3 0.554 4.513 3.960 -0.001 0.000 0.298 239 G C -1.579 173.216 174.900 -0.175 0.000 1.140 239 G CA -0.154 44.944 45.100 -0.004 0.000 0.860 239 G HN 0.288 nan 8.290 nan 0.000 0.470 240 F N 1.310 121.314 119.950 0.091 0.000 2.477 240 F HA 0.642 5.169 4.527 -0.001 0.000 0.335 240 F C 0.441 176.364 175.800 0.206 0.000 1.130 240 F CA -0.619 57.488 58.000 0.178 0.000 0.948 240 F CB 2.464 41.573 39.000 0.183 0.000 1.154 240 F HN 0.648 nan 8.300 nan 0.000 0.439 241 A N 4.189 127.179 122.820 0.284 0.000 2.393 241 A HA 0.770 5.090 4.320 -0.001 0.000 0.306 241 A C -0.804 176.762 177.584 -0.029 0.000 1.050 241 A CA -0.736 51.379 52.037 0.130 0.000 0.724 241 A CB 0.948 19.984 19.000 0.060 0.000 1.248 241 A HN 0.526 nan 8.150 nan 0.000 0.424 242 I N 3.255 123.737 120.570 -0.146 0.000 2.618 242 I HA 0.176 4.346 4.170 -0.001 0.000 0.284 242 I C -1.968 174.060 176.117 -0.147 0.000 1.146 242 I CA -1.825 59.304 61.300 -0.285 0.000 1.425 242 I CB -0.031 37.832 38.000 -0.229 0.000 1.383 242 I HN 0.380 nan 8.210 nan 0.000 0.562 243 P HA 0.083 nan 4.420 nan 0.000 0.275 243 P C 0.825 178.088 177.300 -0.063 0.000 1.228 243 P CA -0.221 62.832 63.100 -0.078 0.000 0.786 243 P CB 0.709 32.367 31.700 -0.069 0.000 0.927 244 S N 2.618 118.293 115.700 -0.041 0.000 2.359 244 S HA -0.295 4.174 4.470 -0.001 0.000 0.223 244 S C 1.519 176.098 174.600 -0.035 0.000 1.039 244 S CA 1.852 60.032 58.200 -0.033 0.000 1.042 244 S CB -1.683 61.504 63.200 -0.022 0.000 0.915 244 S HN 0.495 nan 8.310 nan 0.000 0.439 245 N N 0.793 119.473 118.700 -0.032 0.000 2.061 245 N HA -0.167 4.572 4.740 -0.001 0.000 0.193 245 N C 1.851 177.339 175.510 -0.037 0.000 1.030 245 N CA 1.705 54.737 53.050 -0.030 0.000 0.856 245 N CB -0.304 38.168 38.487 -0.025 0.000 1.023 245 N HN 0.348 nan 8.380 nan 0.000 0.424 246 M N 1.052 120.621 119.600 -0.050 0.000 2.159 246 M HA -0.061 4.419 4.480 -0.001 0.000 0.263 246 M C 1.713 177.978 176.300 -0.059 0.000 1.063 246 M CA 1.260 56.523 55.300 -0.061 0.000 1.110 246 M CB -0.304 32.239 32.600 -0.094 0.000 1.374 246 M HN -0.074 nan 8.290 nan 0.000 0.411 247 V N 0.257 120.136 119.914 -0.059 0.000 2.358 247 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 247 V C 2.424 178.491 176.094 -0.046 0.000 1.047 247 V CA 2.079 64.347 62.300 -0.052 0.000 1.035 247 V CB -0.958 30.837 31.823 -0.046 0.000 0.658 247 V HN 0.570 nan 8.190 nan 0.000 0.452 248 K N 0.951 121.326 120.400 -0.041 0.000 2.009 248 K HA -0.297 4.022 4.320 -0.001 0.000 0.210 248 K C 2.046 178.620 176.600 -0.043 0.000 1.049 248 K CA 2.406 58.668 56.287 -0.042 0.000 0.929 248 K CB -0.385 32.095 32.500 -0.033 0.000 0.714 248 K HN 0.491 nan 8.250 nan 0.000 0.440 249 N N 0.761 119.441 118.700 -0.033 0.000 2.025 249 N HA -0.194 4.546 4.740 -0.001 0.000 0.194 249 N C 1.969 177.468 175.510 -0.019 0.000 1.044 249 N CA 1.818 54.854 53.050 -0.022 0.000 0.851 249 N CB -0.364 38.114 38.487 -0.016 0.000 1.036 249 N HN 0.249 nan 8.380 nan 0.000 0.422 250 L N -0.614 120.594 121.223 -0.025 0.000 2.137 250 L HA -0.216 4.123 4.340 -0.001 0.000 0.213 250 L C 2.332 179.184 176.870 -0.031 0.000 1.085 250 L CA 1.569 56.397 54.840 -0.021 0.000 0.760 250 L CB -0.661 41.379 42.059 -0.031 0.000 0.893 250 L HN 0.393 nan 8.230 nan 0.000 0.434 251 T N -1.916 112.605 114.554 -0.053 0.000 2.894 251 T HA -0.091 4.258 4.350 -0.001 0.000 0.258 251 T C 2.066 176.690 174.700 -0.126 0.000 1.043 251 T CA 1.329 63.376 62.100 -0.089 0.000 1.141 251 T CB 0.145 68.956 68.868 -0.094 0.000 0.873 251 T HN 0.254 nan 8.240 nan 0.000 0.449 252 S N 1.299 116.935 115.700 -0.106 0.000 2.402 252 S HA -0.081 4.388 4.470 -0.001 0.000 0.229 252 S C 2.094 176.621 174.600 -0.122 0.000 1.021 252 S CA 0.933 59.054 58.200 -0.131 0.000 0.974 252 S CB -0.226 62.916 63.200 -0.097 0.000 0.800 252 S HN 0.574 nan 8.310 nan 0.000 0.484 253 Q N 0.578 120.366 119.800 -0.021 0.000 2.084 253 Q HA -0.038 4.301 4.340 -0.001 0.000 0.202 253 Q C 2.191 178.234 176.000 0.072 0.000 0.978 253 Q CA 1.230 57.108 55.803 0.125 0.000 0.844 253 Q CB -0.327 28.524 28.738 0.189 0.000 0.898 253 Q HN 0.590 nan 8.270 nan 0.000 0.426 254 M N -0.171 119.423 119.600 -0.010 0.000 2.159 254 M HA -0.137 4.343 4.480 -0.001 0.000 0.263 254 M C 2.224 178.474 176.300 -0.085 0.000 1.063 254 M CA 1.014 56.296 55.300 -0.029 0.000 1.110 254 M CB -0.399 32.167 32.600 -0.056 0.000 1.374 254 M HN 0.042 nan 8.290 nan 0.000 0.411 255 V N 1.065 120.873 119.914 -0.177 0.000 2.229 255 V HA -0.233 3.886 4.120 -0.001 0.000 0.243 255 V C 1.805 177.791 176.094 -0.180 0.000 1.042 255 V CA 1.994 64.164 62.300 -0.216 0.000 1.000 255 V CB -0.608 31.027 31.823 -0.313 0.000 0.637 255 V HN 0.484 nan 8.190 nan 0.000 0.446 256 E N -2.006 118.015 120.200 -0.298 0.000 2.494 256 E HA -0.008 4.342 4.350 -0.001 0.000 0.193 256 E C 0.901 177.095 176.600 -0.676 0.000 1.074 256 E CA 0.580 56.689 56.400 -0.484 0.000 0.867 256 E CB 0.111 29.427 29.700 -0.639 0.000 0.924 256 E HN 0.812 nan 8.360 nan 0.000 0.502 257 Y N -2.314 117.970 120.300 -0.027 0.000 2.450 257 Y HA 0.243 4.793 4.550 -0.001 0.000 0.279 257 Y C 1.682 177.572 175.900 -0.016 0.000 1.106 257 Y CA -0.197 57.891 58.100 -0.019 0.000 1.143 257 Y CB 1.484 39.931 38.460 -0.021 0.000 1.328 257 Y HN 0.107 nan 8.280 nan 0.000 0.553 258 G N 0.959 109.821 108.800 0.104 0.000 2.254 258 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.225 258 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.225 258 G C 0.070 175.005 174.900 0.058 0.000 1.003 258 G CA 0.310 45.447 45.100 0.062 0.000 0.622 258 G HN 0.438 nan 8.290 nan 0.000 0.507 259 Q N -0.865 118.989 119.800 0.091 0.000 2.685 259 Q HA 0.651 4.991 4.340 -0.001 0.000 0.301 259 Q C -0.399 175.647 176.000 0.077 0.000 0.924 259 Q CA -0.580 55.258 55.803 0.059 0.000 0.755 259 Q CB 1.876 30.633 28.738 0.031 0.000 1.470 259 Q HN 1.154 nan 8.270 nan 0.000 0.434 260 V N -0.458 119.479 119.914 0.038 0.000 2.488 260 V HA 0.435 4.555 4.120 -0.001 0.000 0.277 260 V C -0.247 175.838 176.094 -0.015 0.000 1.046 260 V CA -0.763 61.554 62.300 0.029 0.000 0.986 260 V CB 0.645 32.476 31.823 0.014 0.000 0.989 260 V HN 0.650 nan 8.190 nan 0.000 0.475 261 K N 5.196 125.566 120.400 -0.049 0.000 2.095 261 K HA 0.214 4.534 4.320 -0.001 0.000 0.258 261 K C 0.358 176.920 176.600 -0.062 0.000 1.120 261 K CA 0.382 56.606 56.287 -0.106 0.000 1.026 261 K CB -0.307 32.078 32.500 -0.192 0.000 1.256 261 K HN 0.948 nan 8.250 nan 0.000 0.360 262 R N 0.922 121.394 120.500 -0.047 0.000 2.468 262 R HA 0.500 4.840 4.340 -0.001 0.000 0.302 262 R C -0.079 176.199 176.300 -0.036 0.000 1.041 262 R CA -0.877 55.202 56.100 -0.036 0.000 0.899 262 R CB 1.076 31.363 30.300 -0.022 0.000 1.167 262 R HN 0.383 nan 8.270 nan 0.000 0.483 263 G N 2.530 111.306 108.800 -0.040 0.000 2.467 263 G HA2 0.252 4.211 3.960 -0.001 0.000 0.257 263 G HA3 0.252 4.211 3.960 -0.001 0.000 0.257 263 G C -0.526 174.355 174.900 -0.031 0.000 1.227 263 G CA -0.600 44.478 45.100 -0.037 0.000 0.835 263 G HN 0.791 nan 8.290 nan 0.000 0.556 264 E N 0.872 121.056 120.200 -0.027 0.000 2.244 264 E HA 0.401 4.750 4.350 -0.001 0.000 0.266 264 E C 0.056 176.642 176.600 -0.023 0.000 0.914 264 E CA -1.015 55.371 56.400 -0.024 0.000 0.794 264 E CB 1.763 31.455 29.700 -0.013 0.000 1.210 264 E HN 0.242 nan 8.360 nan 0.000 0.414 265 L N 2.129 123.337 121.223 -0.025 0.000 2.492 265 L HA 0.248 4.588 4.340 -0.001 0.000 0.223 265 L C 1.383 178.248 176.870 -0.008 0.000 1.132 265 L CA 1.828 56.656 54.840 -0.020 0.000 0.850 265 L CB -0.519 41.523 42.059 -0.029 0.000 0.966 265 L HN 1.079 nan 8.230 nan 0.000 0.454 266 G N 0.187 108.986 108.800 -0.001 0.000 2.148 266 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.254 266 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.254 266 G C 0.393 175.302 174.900 0.014 0.000 0.981 266 G CA 0.556 45.659 45.100 0.004 0.000 0.670 266 G HN 0.570 nan 8.290 nan 0.000 0.528 267 I N -1.582 119.007 120.570 0.032 0.000 2.428 267 I HA 0.850 5.019 4.170 -0.001 0.000 0.296 267 I C 0.144 176.330 176.117 0.115 0.000 0.985 267 I CA -1.284 60.049 61.300 0.054 0.000 1.260 267 I CB 1.279 39.317 38.000 0.063 0.000 1.389 267 I HN 0.028 nan 8.210 nan 0.000 0.484 268 M N 5.855 125.490 119.600 0.060 0.000 2.197 268 M HA 0.756 5.236 4.480 -0.001 0.000 0.301 268 M C -0.147 176.071 176.300 -0.136 0.000 0.987 268 M CA -0.373 54.944 55.300 0.030 0.000 0.921 268 M CB 1.786 34.376 32.600 -0.016 0.000 1.569 268 M HN 1.058 nan 8.290 nan 0.000 0.431 269 G N 1.362 109.933 108.800 -0.382 0.000 2.490 269 G HA2 0.729 4.689 3.960 -0.001 0.000 0.308 269 G HA3 0.729 4.689 3.960 -0.001 0.000 0.308 269 G C -0.994 173.191 174.900 -1.190 0.000 1.286 269 G CA -0.114 44.628 45.100 -0.596 0.000 0.825 269 G HN 0.658 nan 8.290 nan 0.000 0.479 270 T N -2.800 111.338 114.554 -0.694 0.000 2.565 270 T HA 0.697 5.047 4.350 -0.001 0.000 0.253 270 T C -0.553 174.100 174.700 -0.078 0.000 0.868 270 T CA -0.591 61.185 62.100 -0.540 0.000 1.213 270 T CB 1.310 70.026 68.868 -0.254 0.000 1.518 270 T HN 0.461 nan 8.240 nan 0.000 0.474 271 E N 0.304 120.516 120.200 0.021 0.000 2.869 271 E HA 0.405 4.755 4.350 -0.001 0.000 0.258 271 E C 0.643 177.293 176.600 0.084 0.000 1.354 271 E CA -0.443 56.010 56.400 0.088 0.000 1.065 271 E CB 0.306 30.039 29.700 0.054 0.000 1.215 271 E HN 0.533 nan 8.360 nan 0.000 0.659 272 L N 1.302 122.540 121.223 0.026 0.000 2.653 272 L HA 0.130 4.469 4.340 -0.001 0.000 0.231 272 L C 1.082 177.896 176.870 -0.092 0.000 1.153 272 L CA 0.011 54.805 54.840 -0.076 0.000 0.933 272 L CB -0.103 41.914 42.059 -0.069 0.000 1.175 272 L HN 0.154 nan 8.230 nan 0.000 0.473 273 N N -0.721 117.951 118.700 -0.046 0.000 2.322 273 N HA 0.018 4.758 4.740 -0.001 0.000 0.181 273 N C 0.851 176.335 175.510 -0.044 0.000 1.088 273 N CA 0.179 53.203 53.050 -0.045 0.000 0.885 273 N CB 0.326 38.799 38.487 -0.023 0.000 1.013 273 N HN 0.265 nan 8.380 nan 0.000 0.472 274 S N 0.895 116.577 115.700 -0.031 0.000 2.560 274 S HA 0.025 4.494 4.470 -0.001 0.000 0.276 274 S C 1.166 175.750 174.600 -0.028 0.000 1.350 274 S CA -0.191 58.002 58.200 -0.012 0.000 1.024 274 S CB 1.006 64.230 63.200 0.040 0.000 0.864 274 S HN 0.167 nan 8.310 nan 0.000 0.536 275 E N 0.553 120.746 120.200 -0.011 0.000 2.209 275 E HA -0.114 4.236 4.350 -0.001 0.000 0.196 275 E C 1.617 178.210 176.600 -0.011 0.000 0.993 275 E CA 1.133 57.524 56.400 -0.015 0.000 0.819 275 E CB -0.397 29.299 29.700 -0.007 0.000 0.745 275 E HN 0.614 nan 8.360 nan 0.000 0.477 276 L N -0.011 121.228 121.223 0.027 0.000 2.270 276 L HA 0.015 4.354 4.340 -0.001 0.000 0.210 276 L C 2.447 179.288 176.870 -0.048 0.000 1.104 276 L CA 0.463 55.349 54.840 0.076 0.000 0.804 276 L CB -0.247 41.945 42.059 0.221 0.000 0.937 276 L HN 0.108 nan 8.230 nan 0.000 0.450 277 A N 0.207 122.887 122.820 -0.234 0.000 2.067 277 A HA -0.147 4.173 4.320 -0.001 0.000 0.219 277 A C 2.261 179.654 177.584 -0.318 0.000 1.158 277 A CA 1.331 53.008 52.037 -0.600 0.000 0.661 277 A CB -0.120 18.543 19.000 -0.562 0.000 0.801 277 A HN 0.334 nan 8.150 nan 0.000 0.452 278 K N -0.907 119.390 120.400 -0.170 0.000 2.214 278 K HA 0.253 4.573 4.320 -0.001 0.000 0.201 278 K C 2.145 178.700 176.600 -0.076 0.000 1.049 278 K CA 0.696 56.917 56.287 -0.110 0.000 0.978 278 K CB -0.120 32.335 32.500 -0.076 0.000 0.842 278 K HN 0.304 nan 8.250 nan 0.000 0.474 279 A N 0.920 123.708 122.820 -0.053 0.000 2.125 279 A HA -0.064 4.255 4.320 -0.001 0.000 0.219 279 A C 1.779 179.350 177.584 -0.021 0.000 1.156 279 A CA 1.327 53.348 52.037 -0.027 0.000 0.671 279 A CB -0.371 18.624 19.000 -0.008 0.000 0.794 279 A HN 0.211 nan 8.150 nan 0.000 0.459 280 M N -1.174 118.404 119.600 -0.038 0.000 2.306 280 M HA 0.143 4.623 4.480 -0.001 0.000 0.292 280 M C -0.713 175.554 176.300 -0.054 0.000 1.018 280 M CA -0.100 55.188 55.300 -0.020 0.000 1.007 280 M CB 0.535 33.157 32.600 0.037 0.000 1.510 280 M HN 0.191 nan 8.290 nan 0.000 0.537 281 K N 1.873 122.218 120.400 -0.090 0.000 5.760 281 K HA -0.107 4.212 4.320 -0.001 0.000 0.466 281 K C -0.563 175.977 176.600 -0.100 0.000 1.122 281 K CA 0.154 56.387 56.287 -0.090 0.000 1.299 281 K CB -1.865 30.604 32.500 -0.052 0.000 1.874 281 K HN 0.340 nan 8.250 nan 0.000 0.355 282 V N -0.617 119.201 119.914 -0.159 0.000 2.465 282 V HA 0.327 4.447 4.120 -0.001 0.000 0.279 282 V C 0.498 176.541 176.094 -0.086 0.000 1.045 282 V CA -0.832 61.381 62.300 -0.144 0.000 0.938 282 V CB 1.552 33.211 31.823 -0.274 0.000 0.986 282 V HN 0.353 nan 8.190 nan 0.000 0.467 283 D N 3.587 123.960 120.400 -0.045 0.000 2.302 283 D HA 0.512 5.151 4.640 -0.001 0.000 0.248 283 D C 0.765 177.053 176.300 -0.020 0.000 1.094 283 D CA 1.042 55.025 54.000 -0.028 0.000 0.897 283 D CB 1.529 42.322 40.800 -0.012 0.000 1.200 283 D HN 1.523 nan 8.370 nan 0.000 0.429 284 A N 2.766 125.575 122.820 -0.018 0.000 1.815 284 A HA -0.242 4.078 4.320 -0.001 0.000 0.239 284 A C -0.072 177.506 177.584 -0.011 0.000 1.327 284 A CA 0.393 52.424 52.037 -0.010 0.000 0.710 284 A CB -1.643 17.357 19.000 0.000 0.000 1.192 284 A HN 0.542 nan 8.150 nan 0.000 0.255 285 Q N 0.694 120.482 119.800 -0.020 0.000 2.421 285 Q HA 0.537 4.877 4.340 -0.001 0.000 0.242 285 Q C 0.392 176.390 176.000 -0.004 0.000 1.024 285 Q CA -0.104 55.686 55.803 -0.022 0.000 0.891 285 Q CB 0.625 29.335 28.738 -0.046 0.000 1.222 285 Q HN 0.801 nan 8.270 nan 0.000 0.483 286 R N 0.204 120.711 120.500 0.012 0.000 2.488 286 R HA 0.432 4.772 4.340 -0.001 0.000 0.215 286 R C -0.443 175.879 176.300 0.036 0.000 1.293 286 R CA -0.310 55.803 56.100 0.020 0.000 1.343 286 R CB -0.181 30.127 30.300 0.013 0.000 1.425 286 R HN 0.578 nan 8.270 nan 0.000 0.788 287 G N -0.337 108.497 108.800 0.056 0.000 2.578 287 G HA2 0.674 4.633 3.960 -0.001 0.000 0.302 287 G HA3 0.674 4.633 3.960 -0.001 0.000 0.302 287 G C -1.524 173.452 174.900 0.127 0.000 1.243 287 G CA -0.383 44.764 45.100 0.078 0.000 0.843 287 G HN 0.410 nan 8.290 nan 0.000 0.486 288 A N -0.281 122.634 122.820 0.158 0.000 2.274 288 A HA 0.673 4.993 4.320 -0.001 0.000 0.309 288 A C -0.927 176.828 177.584 0.285 0.000 1.226 288 A CA -0.524 51.666 52.037 0.255 0.000 0.853 288 A CB 0.294 19.456 19.000 0.270 0.000 1.146 288 A HN 1.055 nan 8.150 nan 0.000 0.518 289 F N 3.995 124.002 119.950 0.095 0.000 2.424 289 F HA 0.425 4.951 4.527 -0.002 0.000 0.356 289 F C -0.029 175.783 175.800 0.020 0.000 1.110 289 F CA -0.634 57.385 58.000 0.032 0.000 1.161 289 F CB 0.918 39.910 39.000 -0.014 0.000 1.115 289 F HN 0.300 nan 8.300 nan 0.000 0.507 290 V N 6.973 126.636 119.914 -0.419 0.000 2.370 290 V HA -0.045 4.075 4.120 -0.001 0.000 0.257 290 V C 0.889 176.459 176.094 -0.874 0.000 1.064 290 V CA 0.451 62.477 62.300 -0.456 0.000 0.975 290 V CB 0.549 32.254 31.823 -0.197 0.000 1.067 290 V HN 0.973 nan 8.190 nan 0.000 0.485 291 S N 4.159 119.432 115.700 -0.712 0.000 2.436 291 S HA 0.026 4.495 4.470 -0.001 0.000 0.228 291 S C 0.612 175.034 174.600 -0.298 0.000 1.014 291 S CA 0.938 58.801 58.200 -0.561 0.000 0.950 291 S CB 0.066 63.055 63.200 -0.350 0.000 0.784 291 S HN 0.951 nan 8.310 nan 0.000 0.504 292 Q N -0.979 118.687 119.800 -0.223 0.000 2.647 292 Q HA 0.555 4.894 4.340 -0.001 0.000 0.283 292 Q C -1.665 174.284 176.000 -0.086 0.000 0.943 292 Q CA -0.909 54.818 55.803 -0.127 0.000 0.813 292 Q CB 1.526 30.208 28.738 -0.094 0.000 1.477 292 Q HN -0.007 nan 8.270 nan 0.000 0.393 293 V N 2.855 122.734 119.914 -0.058 0.000 2.384 293 V HA 0.470 4.589 4.120 -0.001 0.000 0.287 293 V C -0.533 175.546 176.094 -0.025 0.000 1.020 293 V CA -0.769 61.510 62.300 -0.034 0.000 0.850 293 V CB 1.142 32.948 31.823 -0.029 0.000 0.987 293 V HN 0.796 nan 8.190 nan 0.000 0.436 294 L N 8.870 130.084 121.223 -0.016 0.000 2.485 294 L HA 0.266 4.606 4.340 -0.001 0.000 0.275 294 L C -1.961 174.901 176.870 -0.013 0.000 1.207 294 L CA -1.236 53.596 54.840 -0.013 0.000 0.855 294 L CB 0.596 42.652 42.059 -0.006 0.000 1.114 294 L HN 0.518 nan 8.230 nan 0.000 0.485 295 P HA 0.055 nan 4.420 nan 0.000 0.271 295 P C -0.302 176.991 177.300 -0.011 0.000 1.218 295 P CA -0.043 63.050 63.100 -0.012 0.000 0.780 295 P CB 0.297 31.990 31.700 -0.012 0.000 0.901 296 N N -1.932 116.762 118.700 -0.011 0.000 2.708 296 N HA -0.179 4.561 4.740 -0.001 0.000 0.251 296 N C -0.012 175.491 175.510 -0.011 0.000 1.123 296 N CA 0.476 53.519 53.050 -0.011 0.000 0.739 296 N CB -1.125 37.355 38.487 -0.011 0.000 1.113 296 N HN 0.602 nan 8.380 nan 0.000 0.561 297 S N -1.716 113.978 115.700 -0.011 0.000 2.713 297 S HA 0.452 4.921 4.470 -0.001 0.000 0.277 297 S C 1.141 175.734 174.600 -0.011 0.000 1.168 297 S CA -0.117 58.076 58.200 -0.011 0.000 0.994 297 S CB 1.936 65.131 63.200 -0.009 0.000 1.054 297 S HN 0.095 nan 8.310 nan 0.000 0.555 298 S N -0.467 115.226 115.700 -0.012 0.000 2.458 298 S HA 0.136 4.605 4.470 -0.001 0.000 0.223 298 S C 1.862 176.455 174.600 -0.011 0.000 1.019 298 S CA 0.606 58.798 58.200 -0.012 0.000 0.937 298 S CB -1.029 62.162 63.200 -0.014 0.000 0.788 298 S HN 0.868 nan 8.310 nan 0.000 0.511 299 A N 1.286 124.100 122.820 -0.010 0.000 1.897 299 A HA 0.329 4.648 4.320 -0.001 0.000 0.215 299 A C 2.380 179.958 177.584 -0.009 0.000 1.181 299 A CA 1.545 53.577 52.037 -0.009 0.000 0.620 299 A CB -1.197 17.799 19.000 -0.007 0.000 0.821 299 A HN 0.661 nan 8.150 nan 0.000 0.443 300 A N -0.103 122.711 122.820 -0.010 0.000 1.841 300 A HA -0.112 4.207 4.320 -0.001 0.000 0.214 300 A C 2.189 179.767 177.584 -0.009 0.000 1.195 300 A CA 1.883 53.914 52.037 -0.011 0.000 0.611 300 A CB -0.496 18.497 19.000 -0.012 0.000 0.835 300 A HN 0.345 nan 8.150 nan 0.000 0.443 301 K N 0.264 120.658 120.400 -0.009 0.000 2.001 301 K HA -0.147 4.173 4.320 -0.001 0.000 0.214 301 K C 2.045 178.640 176.600 -0.008 0.000 1.050 301 K CA 1.913 58.195 56.287 -0.009 0.000 0.934 301 K CB -0.622 31.872 32.500 -0.010 0.000 0.718 301 K HN 0.358 nan 8.250 nan 0.000 0.443 302 A N -0.027 122.789 122.820 -0.008 0.000 2.119 302 A HA 0.200 4.520 4.320 -0.001 0.000 0.216 302 A C 0.670 178.250 177.584 -0.006 0.000 1.152 302 A CA 1.175 53.208 52.037 -0.007 0.000 0.708 302 A CB -0.205 18.790 19.000 -0.008 0.000 0.805 302 A HN 0.553 nan 8.150 nan 0.000 0.460 303 G N -1.245 107.552 108.800 -0.006 0.000 3.313 303 G HA2 0.299 4.258 3.960 -0.001 0.000 0.659 303 G HA3 0.299 4.258 3.960 -0.001 0.000 0.659 303 G C -0.977 173.921 174.900 -0.004 0.000 1.286 303 G CA -0.276 44.822 45.100 -0.004 0.000 1.077 303 G HN 0.716 nan 8.290 nan 0.000 0.551 304 I N 0.797 121.364 120.570 -0.005 0.000 2.591 304 I HA 0.308 4.478 4.170 -0.001 0.000 0.297 304 I C -0.910 175.201 176.117 -0.010 0.000 1.821 304 I CA -0.905 60.392 61.300 -0.005 0.000 0.984 304 I CB 2.256 40.252 38.000 -0.006 0.000 1.548 304 I HN 0.583 nan 8.210 nan 0.000 0.542 305 K N 3.519 123.912 120.400 -0.010 0.000 2.477 305 K HA 0.779 5.099 4.320 -0.001 0.000 0.255 305 K C -0.596 175.987 176.600 -0.029 0.000 0.952 305 K CA -0.755 55.522 56.287 -0.017 0.000 0.826 305 K CB 2.394 34.890 32.500 -0.007 0.000 1.331 305 K HN 0.613 nan 8.250 nan 0.000 0.437 306 A N 0.605 123.393 122.820 -0.053 0.000 2.555 306 A HA 0.394 4.713 4.320 -0.001 0.000 0.233 306 A C 1.187 178.748 177.584 -0.039 0.000 1.060 306 A CA 1.584 53.559 52.037 -0.103 0.000 0.759 306 A CB -0.622 18.305 19.000 -0.122 0.000 0.995 306 A HN 0.985 nan 8.150 nan 0.000 0.506 307 G N 1.108 109.881 108.800 -0.046 0.000 2.475 307 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.209 307 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.209 307 G C -0.027 175.017 174.900 0.239 0.000 1.127 307 G CA 0.197 45.432 45.100 0.226 0.000 0.681 307 G HN 0.895 nan 8.290 nan 0.000 0.517 308 D N 1.290 121.753 120.400 0.105 0.000 2.533 308 D HA 0.360 5.000 4.640 -0.001 0.000 0.236 308 D C 0.353 176.734 176.300 0.134 0.000 1.137 308 D CA 0.557 54.615 54.000 0.096 0.000 0.867 308 D CB 1.717 42.546 40.800 0.048 0.000 1.170 308 D HN 0.330 nan 8.370 nan 0.000 0.474 309 V N 4.061 124.059 119.914 0.140 0.000 2.313 309 V HA 0.144 4.264 4.120 -0.001 0.000 0.278 309 V C 0.470 176.623 176.094 0.098 0.000 1.017 309 V CA -0.899 61.496 62.300 0.157 0.000 0.823 309 V CB 0.890 32.809 31.823 0.160 0.000 1.010 309 V HN 0.313 nan 8.190 nan 0.000 0.443 310 I N 4.501 125.125 120.570 0.090 0.000 2.752 310 I HA 0.017 4.186 4.170 -0.001 0.000 0.289 310 I C 1.469 177.616 176.117 0.052 0.000 1.197 310 I CA 1.190 62.525 61.300 0.058 0.000 1.432 310 I CB 0.668 38.696 38.000 0.047 0.000 1.359 310 I HN 0.666 nan 8.210 nan 0.000 0.571 311 T N 2.393 116.968 114.554 0.035 0.000 2.971 311 T HA 0.192 4.541 4.350 -0.001 0.000 0.252 311 T C 0.260 174.970 174.700 0.018 0.000 1.022 311 T CA 0.341 62.458 62.100 0.028 0.000 0.980 311 T CB 0.100 68.983 68.868 0.025 0.000 1.044 311 T HN 0.729 nan 8.240 nan 0.000 0.501 312 S N 0.474 116.181 115.700 0.013 0.000 2.588 312 S HA 0.704 5.174 4.470 -0.001 0.000 0.269 312 S C -1.775 172.824 174.600 -0.001 0.000 1.157 312 S CA -0.985 57.218 58.200 0.005 0.000 0.824 312 S CB 1.795 64.998 63.200 0.005 0.000 1.126 312 S HN 0.178 nan 8.310 nan 0.000 0.464 313 L N 1.996 123.216 121.223 -0.006 0.000 2.471 313 L HA 0.496 4.835 4.340 -0.001 0.000 0.263 313 L C -0.884 175.979 176.870 -0.011 0.000 0.985 313 L CA -0.311 54.522 54.840 -0.012 0.000 0.868 313 L CB 0.727 42.773 42.059 -0.021 0.000 1.203 313 L HN 0.951 nan 8.230 nan 0.000 0.429 314 N N 3.571 122.266 118.700 -0.009 0.000 2.758 314 N HA -0.189 4.550 4.740 -0.001 0.000 0.248 314 N C 0.791 176.298 175.510 -0.005 0.000 1.076 314 N CA 1.358 54.403 53.050 -0.008 0.000 0.696 314 N CB -1.035 37.446 38.487 -0.010 0.000 0.979 314 N HN 1.129 nan 8.380 nan 0.000 0.550 315 G N -1.840 106.958 108.800 -0.003 0.000 2.358 315 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.224 315 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.224 315 G C 0.094 174.993 174.900 -0.001 0.000 1.073 315 G CA 0.577 45.676 45.100 -0.002 0.000 0.635 315 G HN 0.472 nan 8.290 nan 0.000 0.509 316 K N 2.455 122.853 120.400 -0.003 0.000 2.326 316 K HA 0.528 4.847 4.320 -0.001 0.000 0.275 316 K C -2.376 174.224 176.600 -0.001 0.000 1.018 316 K CA -1.519 54.766 56.287 -0.002 0.000 0.962 316 K CB 0.707 33.205 32.500 -0.005 0.000 0.953 316 K HN 0.183 nan 8.250 nan 0.000 0.475 317 P HA 0.052 nan 4.420 nan 0.000 0.268 317 P C -0.653 176.650 177.300 0.004 0.000 1.205 317 P CA 0.036 63.139 63.100 0.004 0.000 0.771 317 P CB 0.473 32.176 31.700 0.006 0.000 0.858 318 I N 2.460 123.035 120.570 0.009 0.000 2.437 318 I HA 0.089 4.259 4.170 -0.001 0.000 0.279 318 I C 1.024 177.155 176.117 0.024 0.000 1.028 318 I CA -0.121 61.184 61.300 0.010 0.000 1.142 318 I CB 0.843 38.847 38.000 0.006 0.000 1.266 318 I HN 0.341 nan 8.210 nan 0.000 0.461 319 S N 2.920 118.634 115.700 0.024 0.000 2.556 319 S HA 0.219 4.688 4.470 -0.001 0.000 0.216 319 S C 0.499 175.127 174.600 0.048 0.000 0.970 319 S CA -0.160 58.059 58.200 0.032 0.000 0.912 319 S CB 0.096 63.309 63.200 0.022 0.000 0.790 319 S HN 0.633 nan 8.310 nan 0.000 0.504 320 S N -0.455 115.279 115.700 0.056 0.000 2.537 320 S HA 0.544 5.013 4.470 -0.001 0.000 0.271 320 S C -0.122 174.547 174.600 0.115 0.000 1.148 320 S CA -0.814 57.441 58.200 0.092 0.000 0.868 320 S CB 0.244 63.487 63.200 0.071 0.000 1.115 320 S HN 0.028 nan 8.310 nan 0.000 0.461 321 F N 2.277 122.242 119.950 0.026 0.000 2.192 321 F HA -0.018 4.509 4.527 -0.000 0.000 0.301 321 F C 2.386 178.192 175.800 0.009 0.000 1.079 321 F CA 2.136 60.148 58.000 0.020 0.000 1.303 321 F CB -0.636 38.379 39.000 0.024 0.000 1.024 321 F HN 0.878 nan 8.300 nan 0.000 0.494 322 A N 0.282 123.153 122.820 0.086 0.000 1.877 322 A HA -0.081 4.239 4.320 -0.001 0.000 0.216 322 A C 2.440 179.982 177.584 -0.070 0.000 1.186 322 A CA 1.825 53.862 52.037 -0.001 0.000 0.620 322 A CB -1.579 17.446 19.000 0.043 0.000 0.822 322 A HN 0.468 nan 8.150 nan 0.000 0.443 323 A N -0.583 122.212 122.820 -0.042 0.000 1.933 323 A HA -0.055 4.265 4.320 -0.001 0.000 0.218 323 A C 2.227 179.759 177.584 -0.088 0.000 1.175 323 A CA 1.529 53.539 52.037 -0.045 0.000 0.628 323 A CB -0.546 18.444 19.000 -0.018 0.000 0.814 323 A HN 0.562 nan 8.150 nan 0.000 0.444 324 L N -1.199 119.938 121.223 -0.144 0.000 2.023 324 L HA -0.111 4.229 4.340 -0.001 0.000 0.205 324 L C 2.739 179.452 176.870 -0.260 0.000 1.073 324 L CA 1.614 56.338 54.840 -0.194 0.000 0.745 324 L CB -0.342 41.576 42.059 -0.236 0.000 0.900 324 L HN 0.420 nan 8.230 nan 0.000 0.435 325 R N -0.400 119.847 120.500 -0.421 0.000 2.127 325 R HA -0.192 4.147 4.340 -0.001 0.000 0.238 325 R C 2.022 178.220 176.300 -0.170 0.000 1.134 325 R CA 1.429 57.306 56.100 -0.373 0.000 0.975 325 R CB -0.170 29.856 30.300 -0.456 0.000 0.865 325 R HN 0.528 nan 8.270 nan 0.000 0.447 326 A N -0.087 122.660 122.820 -0.123 0.000 1.975 326 A HA -0.075 4.245 4.320 -0.001 0.000 0.215 326 A C 1.884 179.440 177.584 -0.047 0.000 1.170 326 A CA 0.625 52.629 52.037 -0.055 0.000 0.656 326 A CB -0.098 18.886 19.000 -0.027 0.000 0.821 326 A HN 0.367 nan 8.150 nan 0.000 0.449 327 Q N -0.073 119.689 119.800 -0.064 0.000 2.123 327 Q HA -0.099 4.240 4.340 -0.001 0.000 0.199 327 Q C 2.088 178.058 176.000 -0.050 0.000 0.966 327 Q CA 1.764 57.538 55.803 -0.048 0.000 0.845 327 Q CB -0.319 28.390 28.738 -0.049 0.000 0.907 327 Q HN 0.697 nan 8.270 nan 0.000 0.439 328 V N -2.867 117.005 119.914 -0.069 0.000 2.970 328 V HA 0.037 4.157 4.120 -0.001 0.000 0.260 328 V C 1.865 177.931 176.094 -0.047 0.000 1.100 328 V CA 1.664 63.927 62.300 -0.061 0.000 1.122 328 V CB -1.047 30.728 31.823 -0.079 0.000 0.721 328 V HN 0.272 nan 8.190 nan 0.000 0.483 329 G N 0.383 109.157 108.800 -0.043 0.000 2.650 329 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.214 329 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.214 329 G C 1.172 176.060 174.900 -0.020 0.000 1.136 329 G CA 0.959 46.043 45.100 -0.027 0.000 0.789 329 G HN 0.545 nan 8.290 nan 0.000 0.536 330 T N 1.030 115.571 114.554 -0.022 0.000 3.244 330 T HA 0.432 4.782 4.350 -0.001 0.000 0.254 330 T C 0.192 174.879 174.700 -0.021 0.000 1.024 330 T CA 0.140 62.230 62.100 -0.017 0.000 0.920 330 T CB -0.194 68.666 68.868 -0.014 0.000 1.042 330 T HN 0.127 nan 8.240 nan 0.000 0.572 331 M N 1.886 121.471 119.600 -0.026 0.000 2.122 331 M HA 0.366 4.845 4.480 -0.001 0.000 0.269 331 M C -2.958 173.322 176.300 -0.034 0.000 0.954 331 M CA -1.882 53.401 55.300 -0.028 0.000 0.998 331 M CB 2.567 35.150 32.600 -0.029 0.000 1.755 331 M HN -0.214 nan 8.290 nan 0.000 0.459 332 P HA 0.196 nan 4.420 nan 0.000 0.272 332 P C -0.321 176.945 177.300 -0.056 0.000 1.240 332 P CA -0.545 62.524 63.100 -0.051 0.000 0.791 332 P CB 0.451 32.117 31.700 -0.057 0.000 0.978 333 V N 0.750 120.622 119.914 -0.069 0.000 3.230 333 V HA 0.117 4.236 4.120 -0.001 0.000 0.302 333 V C 1.891 177.952 176.094 -0.056 0.000 1.158 333 V CA 1.764 64.025 62.300 -0.064 0.000 1.279 333 V CB -0.922 30.854 31.823 -0.079 0.000 0.983 333 V HN 1.052 nan 8.190 nan 0.000 0.506 334 G N 2.378 111.151 108.800 -0.045 0.000 2.267 334 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.257 334 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.257 334 G C 0.462 175.343 174.900 -0.031 0.000 0.998 334 G CA 0.304 45.381 45.100 -0.037 0.000 0.620 334 G HN 0.889 nan 8.290 nan 0.000 0.529 335 S N 0.826 116.507 115.700 -0.032 0.000 2.573 335 S HA 0.434 4.903 4.470 -0.001 0.000 0.277 335 S C 0.378 174.964 174.600 -0.023 0.000 1.346 335 S CA 0.305 58.489 58.200 -0.026 0.000 1.034 335 S CB 0.981 64.164 63.200 -0.027 0.000 0.879 335 S HN 0.480 nan 8.310 nan 0.000 0.528 336 K N 2.222 122.611 120.400 -0.019 0.000 2.307 336 K HA 0.486 4.806 4.320 -0.001 0.000 0.263 336 K C -0.841 175.749 176.600 -0.016 0.000 0.973 336 K CA -0.419 55.858 56.287 -0.017 0.000 0.846 336 K CB 1.041 33.533 32.500 -0.014 0.000 1.100 336 K HN 0.533 nan 8.250 nan 0.000 0.438 337 L N 0.129 121.343 121.223 -0.016 0.000 2.406 337 L HA 0.486 4.826 4.340 -0.001 0.000 0.270 337 L C -0.461 176.401 176.870 -0.013 0.000 0.982 337 L CA -0.729 54.102 54.840 -0.016 0.000 0.843 337 L CB 1.879 43.925 42.059 -0.020 0.000 1.225 337 L HN 0.366 nan 8.230 nan 0.000 0.412 338 T N 5.268 119.816 114.554 -0.010 0.000 2.780 338 T HA 0.693 5.042 4.350 -0.001 0.000 0.294 338 T C -0.454 174.242 174.700 -0.007 0.000 0.949 338 T CA -0.250 61.845 62.100 -0.008 0.000 1.074 338 T CB 0.367 69.232 68.868 -0.006 0.000 0.910 338 T HN 0.543 nan 8.240 nan 0.000 0.501 339 L N 3.475 124.695 121.223 -0.005 0.000 2.409 339 L HA 0.888 5.228 4.340 -0.001 0.000 0.262 339 L C 0.195 177.067 176.870 0.003 0.000 0.992 339 L CA -1.295 53.543 54.840 -0.003 0.000 0.817 339 L CB 0.972 43.028 42.059 -0.006 0.000 1.350 339 L HN 0.614 nan 8.230 nan 0.000 0.411 340 G N 1.860 110.663 108.800 0.006 0.000 2.338 340 G HA2 0.636 4.596 3.960 -0.001 0.000 0.298 340 G HA3 0.636 4.596 3.960 -0.001 0.000 0.298 340 G C -0.427 174.483 174.900 0.018 0.000 1.140 340 G CA -0.487 44.619 45.100 0.011 0.000 0.860 340 G HN 0.606 nan 8.290 nan 0.000 0.470 341 L N 0.625 121.860 121.223 0.020 0.000 2.635 341 L HA 0.684 5.023 4.340 -0.001 0.000 0.250 341 L C -0.171 176.718 176.870 0.032 0.000 1.117 341 L CA -1.015 53.843 54.840 0.029 0.000 0.834 341 L CB 1.617 43.691 42.059 0.026 0.000 1.544 341 L HN 0.347 nan 8.230 nan 0.000 0.511 342 L N 0.402 121.651 121.223 0.043 0.000 2.620 342 L HA 0.362 4.701 4.340 -0.001 0.000 0.261 342 L C -0.146 176.752 176.870 0.047 0.000 0.978 342 L CA -0.030 54.834 54.840 0.041 0.000 0.897 342 L CB 1.168 43.254 42.059 0.044 0.000 1.207 342 L HN 0.590 nan 8.230 nan 0.000 0.425 343 R N 0.981 121.502 120.500 0.036 0.000 2.437 343 R HA 0.248 4.588 4.340 -0.001 0.000 0.184 343 R C -0.035 176.280 176.300 0.025 0.000 0.850 343 R CA 0.493 56.614 56.100 0.035 0.000 1.073 343 R CB 0.742 31.061 30.300 0.032 0.000 1.336 343 R HN 0.638 nan 8.270 nan 0.000 0.640 344 D N -2.266 118.145 120.400 0.019 0.000 2.345 344 D HA 0.189 4.829 4.640 -0.001 0.000 0.290 344 D C 0.182 176.490 176.300 0.013 0.000 1.107 344 D CA 0.744 54.752 54.000 0.014 0.000 0.836 344 D CB 2.005 42.812 40.800 0.012 0.000 1.406 344 D HN 0.369 nan 8.370 nan 0.000 0.532 345 G N 1.692 110.501 108.800 0.014 0.000 2.812 345 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.232 345 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.232 345 G C -0.427 174.480 174.900 0.012 0.000 2.283 345 G CA -0.701 44.407 45.100 0.013 0.000 0.929 345 G HN -0.161 nan 8.290 nan 0.000 0.471 346 K N 0.360 120.769 120.400 0.015 0.000 2.098 346 K HA 0.782 5.102 4.320 -0.001 0.000 0.258 346 K C -0.028 176.580 176.600 0.012 0.000 0.973 346 K CA -0.591 55.704 56.287 0.013 0.000 0.898 346 K CB 2.262 34.771 32.500 0.014 0.000 1.057 346 K HN 0.541 nan 8.250 nan 0.000 0.447 347 Q N 0.602 120.407 119.800 0.009 0.000 2.403 347 Q HA 0.431 4.771 4.340 -0.001 0.000 0.267 347 Q C -1.807 174.195 176.000 0.004 0.000 0.991 347 Q CA -0.541 55.266 55.803 0.007 0.000 0.906 347 Q CB 1.739 30.480 28.738 0.006 0.000 1.422 347 Q HN 0.358 nan 8.270 nan 0.000 0.400 348 V N 2.045 121.961 119.914 0.002 0.000 3.182 348 V HA 0.674 4.793 4.120 -0.001 0.000 0.308 348 V C -1.153 174.940 176.094 -0.002 0.000 1.240 348 V CA -1.013 61.287 62.300 0.000 0.000 1.063 348 V CB 2.295 34.118 31.823 -0.000 0.000 1.076 348 V HN 0.923 nan 8.190 nan 0.000 0.446 349 N N 1.004 119.702 118.700 -0.004 0.000 2.295 349 N HA 0.759 5.498 4.740 -0.001 0.000 0.293 349 N C -0.947 174.559 175.510 -0.007 0.000 1.040 349 N CA -0.449 52.597 53.050 -0.006 0.000 0.840 349 N CB 2.275 40.758 38.487 -0.005 0.000 1.468 349 N HN 0.896 nan 8.380 nan 0.000 0.478 350 V N -1.020 118.889 119.914 -0.009 0.000 3.165 350 V HA 0.699 4.819 4.120 -0.001 0.000 0.309 350 V C -1.099 174.987 176.094 -0.013 0.000 1.267 350 V CA -1.073 61.221 62.300 -0.011 0.000 1.067 350 V CB 2.077 33.894 31.823 -0.011 0.000 1.082 350 V HN 0.922 nan 8.190 nan 0.000 0.451 351 N N 1.420 120.111 118.700 -0.015 0.000 2.461 351 N HA 0.452 5.192 4.740 -0.001 0.000 0.284 351 N C -1.166 174.333 175.510 -0.019 0.000 1.049 351 N CA -0.443 52.597 53.050 -0.017 0.000 0.889 351 N CB 1.893 40.369 38.487 -0.017 0.000 1.365 351 N HN 0.882 nan 8.380 nan 0.000 0.499 352 L N 1.099 122.308 121.223 -0.023 0.000 2.439 352 L HA 0.681 5.021 4.340 -0.001 0.000 0.259 352 L C 0.663 177.516 176.870 -0.028 0.000 1.129 352 L CA -0.398 54.428 54.840 -0.024 0.000 0.803 352 L CB 0.174 42.217 42.059 -0.026 0.000 1.161 352 L HN 0.538 nan 8.230 nan 0.000 0.462 353 E N 0.507 120.690 120.200 -0.027 0.000 2.393 353 E HA 0.360 4.710 4.350 -0.001 0.000 0.265 353 E C -0.811 175.770 176.600 -0.032 0.000 0.941 353 E CA -1.061 55.320 56.400 -0.031 0.000 0.801 353 E CB 1.301 30.985 29.700 -0.026 0.000 1.313 353 E HN 0.565 nan 8.360 nan 0.000 0.435 354 L N 1.695 122.896 121.223 -0.037 0.000 2.543 354 L HA -0.033 4.307 4.340 -0.001 0.000 0.285 354 L C 0.820 177.675 176.870 -0.025 0.000 1.236 354 L CA 0.910 55.728 54.840 -0.037 0.000 0.871 354 L CB 0.246 42.280 42.059 -0.041 0.000 1.121 354 L HN 0.805 nan 8.230 nan 0.000 0.501 355 Q N 2.531 122.318 119.800 -0.022 0.000 2.631 355 Q HA -0.033 4.307 4.340 -0.001 0.000 0.210 355 Q C 0.679 176.674 176.000 -0.008 0.000 1.094 355 Q CA 0.274 56.070 55.803 -0.013 0.000 1.055 355 Q CB 0.548 29.281 28.738 -0.009 0.000 1.261 355 Q HN 0.694 nan 8.270 nan 0.000 0.615 356 Q N -0.280 119.518 119.800 -0.002 0.000 2.214 356 Q HA 0.124 4.463 4.340 -0.001 0.000 0.229 356 Q C 0.956 176.959 176.000 0.004 0.000 0.835 356 Q CA 0.479 56.281 55.803 -0.001 0.000 0.953 356 Q CB 0.429 29.167 28.738 -0.001 0.000 1.131 356 Q HN 0.567 nan 8.270 nan 0.000 0.501 357 S N 2.110 117.815 115.700 0.008 0.000 2.355 357 S HA -0.034 4.435 4.470 -0.001 0.000 0.222 357 S C 0.998 175.606 174.600 0.013 0.000 1.031 357 S CA 1.035 59.243 58.200 0.013 0.000 0.993 357 S CB -0.122 63.090 63.200 0.019 0.000 0.859 357 S HN 0.645 nan 8.310 nan 0.000 0.453 358 S N 2.026 117.732 115.700 0.011 0.000 2.405 358 S HA 0.521 4.991 4.470 -0.001 0.000 0.291 358 S C -0.467 174.138 174.600 0.008 0.000 1.137 358 S CA -0.609 57.597 58.200 0.011 0.000 1.061 358 S CB 0.602 63.808 63.200 0.010 0.000 1.001 358 S HN 0.352 nan 8.310 nan 0.000 0.507 359 Q N 2.316 122.122 119.800 0.009 0.000 2.683 359 Q HA 0.520 4.860 4.340 -0.001 0.000 0.302 359 Q C -0.685 175.318 176.000 0.006 0.000 1.042 359 Q CA -1.094 54.712 55.803 0.005 0.000 0.773 359 Q CB 1.623 30.362 28.738 0.001 0.000 1.508 359 Q HN 0.747 nan 8.270 nan 0.000 0.459 360 N N -0.276 118.425 118.700 0.001 0.000 2.531 360 N HA 0.399 5.139 4.740 -0.001 0.000 0.290 360 N C -0.499 175.001 175.510 -0.017 0.000 1.257 360 N CA -0.296 52.753 53.050 -0.002 0.000 0.863 360 N CB 1.867 40.355 38.487 0.002 0.000 1.320 360 N HN 0.441 nan 8.380 nan 0.000 0.538 361 Q N -0.345 119.437 119.800 -0.029 0.000 1.668 361 Q HA 0.163 4.502 4.340 -0.001 0.000 0.149 361 Q C 0.867 176.806 176.000 -0.101 0.000 0.412 361 Q CA -0.196 55.570 55.803 -0.063 0.000 0.676 361 Q CB 0.098 28.798 28.738 -0.064 0.000 0.893 361 Q HN 0.455 nan 8.270 nan 0.000 0.213 362 V N -0.575 119.259 119.914 -0.133 0.000 3.342 362 V HA 0.252 4.371 4.120 -0.001 0.000 0.322 362 V C 0.119 176.174 176.094 -0.064 0.000 1.370 362 V CA 0.995 63.179 62.300 -0.195 0.000 1.170 362 V CB -0.205 31.342 31.823 -0.459 0.000 1.101 362 V HN 0.607 nan 8.190 nan 0.000 0.442 363 D N -0.925 119.462 120.400 -0.023 0.000 2.389 363 D HA 0.065 4.704 4.640 -0.001 0.000 0.206 363 D C 1.756 178.067 176.300 0.018 0.000 1.055 363 D CA 0.880 54.889 54.000 0.016 0.000 0.856 363 D CB 0.394 41.210 40.800 0.027 0.000 0.957 363 D HN 0.297 nan 8.370 nan 0.000 0.509 364 S N -0.276 115.426 115.700 0.003 0.000 2.345 364 S HA -0.002 4.467 4.470 -0.001 0.000 0.220 364 S C 0.861 175.470 174.600 0.015 0.000 1.031 364 S CA 0.484 58.690 58.200 0.010 0.000 0.996 364 S CB -0.213 62.987 63.200 0.002 0.000 0.882 364 S HN 0.226 nan 8.310 nan 0.000 0.445 365 S N 2.127 117.832 115.700 0.009 0.000 2.439 365 S HA 0.187 4.657 4.470 -0.001 0.000 0.282 365 S C 1.194 175.815 174.600 0.036 0.000 1.170 365 S CA -0.413 57.799 58.200 0.020 0.000 1.054 365 S CB 1.379 64.588 63.200 0.015 0.000 0.956 365 S HN 0.551 nan 8.310 nan 0.000 0.490 366 S N 2.910 118.635 115.700 0.042 0.000 2.488 366 S HA -0.143 4.326 4.470 -0.001 0.000 0.246 366 S C 1.198 175.843 174.600 0.074 0.000 0.992 366 S CA 0.564 58.796 58.200 0.052 0.000 0.963 366 S CB -0.501 62.723 63.200 0.041 0.000 0.754 366 S HN 0.650 nan 8.310 nan 0.000 0.519 367 I N 0.088 120.705 120.570 0.079 0.000 4.591 367 I HA 0.485 4.654 4.170 -0.001 0.000 0.141 367 I C 0.102 176.350 176.117 0.218 0.000 0.985 367 I CA 0.291 61.661 61.300 0.117 0.000 1.386 367 I CB 0.104 38.160 38.000 0.094 0.000 1.243 367 I HN 0.349 nan 8.210 nan 0.000 0.449 368 F N 0.117 120.074 119.950 0.012 0.000 2.690 368 F HA 0.381 4.907 4.527 -0.001 0.000 0.311 368 F C -1.225 174.583 175.800 0.013 0.000 1.111 368 F CA -0.702 57.306 58.000 0.013 0.000 1.003 368 F CB 0.657 39.663 39.000 0.010 0.000 1.283 368 F HN 0.458 nan 8.300 nan 0.000 0.442 376 M N 1.013 120.602 119.600 -0.019 0.000 2.336 376 M HA 0.611 5.090 4.480 -0.001 0.000 0.256 376 M C 0.422 176.717 176.300 -0.007 0.000 1.176 376 M CA -0.270 55.022 55.300 -0.012 0.000 0.948 376 M CB 0.984 33.577 32.600 -0.010 0.000 1.393 376 M HN 0.374 nan 8.290 nan 0.000 0.528 377 S N -1.628 114.069 115.700 -0.005 0.000 2.627 377 S HA 0.517 4.987 4.470 -0.001 0.000 0.268 377 S C -1.478 173.120 174.600 -0.004 0.000 1.130 377 S CA -1.332 56.867 58.200 -0.003 0.000 0.819 377 S CB 0.655 63.851 63.200 -0.007 0.000 1.100 377 S HN 0.562 nan 8.310 nan 0.000 0.465 378 N N 0.917 119.614 118.700 -0.006 0.000 2.508 378 N HA 0.408 5.147 4.740 -0.001 0.000 0.264 378 N C -0.692 174.803 175.510 -0.024 0.000 1.216 378 N CA -0.095 52.947 53.050 -0.013 0.000 0.943 378 N CB 0.942 39.414 38.487 -0.025 0.000 1.113 378 N HN 0.615 nan 8.380 nan 0.000 0.447 379 K N 1.093 121.479 120.400 -0.023 0.000 2.339 379 K HA 0.462 4.782 4.320 -0.001 0.000 0.264 379 K C 0.593 177.174 176.600 -0.033 0.000 0.986 379 K CA -0.257 56.015 56.287 -0.025 0.000 0.866 379 K CB 0.530 33.019 32.500 -0.017 0.000 1.103 379 K HN 0.688 nan 8.250 nan 0.000 0.441 380 G N 4.014 112.790 108.800 -0.040 0.000 2.602 380 G HA2 -0.391 3.568 3.960 -0.001 0.000 0.306 380 G HA3 -0.391 3.568 3.960 -0.001 0.000 0.306 380 G C 0.038 174.901 174.900 -0.062 0.000 1.301 380 G CA 0.587 45.659 45.100 -0.046 0.000 0.974 380 G HN 0.728 nan 8.290 nan 0.000 0.547 381 K N 0.733 121.100 120.400 -0.053 0.000 3.065 381 K HA 0.111 4.430 4.320 -0.001 0.000 0.355 381 K C 0.531 177.105 176.600 -0.043 0.000 1.026 381 K CA 0.890 57.141 56.287 -0.059 0.000 1.177 381 K CB -0.712 31.765 32.500 -0.039 0.000 1.076 381 K HN 0.413 nan 8.250 nan 0.000 0.456 382 D N 1.095 121.484 120.400 -0.018 0.000 3.032 382 D HA 0.054 4.693 4.640 -0.001 0.000 0.241 382 D C -0.277 176.027 176.300 0.007 0.000 1.196 382 D CA 0.311 54.316 54.000 0.007 0.000 0.927 382 D CB -0.265 40.553 40.800 0.030 0.000 1.129 382 D HN 0.253 nan 8.370 nan 0.000 0.458 383 Q N 0.617 120.416 119.800 -0.002 0.000 2.465 383 Q HA 0.402 4.742 4.340 -0.001 0.000 0.361 383 Q C 0.661 176.662 176.000 0.001 0.000 0.957 383 Q CA -0.625 55.178 55.803 -0.001 0.000 1.065 383 Q CB 0.903 29.637 28.738 -0.007 0.000 1.274 383 Q HN 0.404 nan 8.270 nan 0.000 0.421 384 G N -0.382 108.423 108.800 0.008 0.000 2.698 384 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.225 384 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.225 384 G C -0.851 174.054 174.900 0.008 0.000 1.345 384 G CA -0.861 44.245 45.100 0.010 0.000 0.871 384 G HN 0.165 nan 8.290 nan 0.000 0.540 385 V N 0.434 120.352 119.914 0.008 0.000 2.325 385 V HA 0.483 4.603 4.120 -0.001 0.000 0.280 385 V C 0.653 176.746 176.094 -0.002 0.000 1.016 385 V CA -0.605 61.699 62.300 0.005 0.000 0.818 385 V CB 1.238 33.068 31.823 0.011 0.000 1.019 385 V HN 0.857 nan 8.190 nan 0.000 0.434 386 V N 5.868 125.778 119.914 -0.006 0.000 2.470 386 V HA 0.202 4.321 4.120 -0.001 0.000 0.276 386 V C 0.465 176.553 176.094 -0.011 0.000 1.040 386 V CA 0.181 62.474 62.300 -0.010 0.000 1.008 386 V CB 1.741 33.556 31.823 -0.013 0.000 0.990 386 V HN 0.629 nan 8.190 nan 0.000 0.477 387 V N 7.482 127.389 119.914 -0.013 0.000 2.881 387 V HA 0.420 4.540 4.120 -0.001 0.000 0.303 387 V C 0.351 176.437 176.094 -0.014 0.000 1.070 387 V CA -0.113 62.179 62.300 -0.014 0.000 1.074 387 V CB 1.566 33.379 31.823 -0.016 0.000 1.012 387 V HN 1.014 nan 8.190 nan 0.000 0.482 388 N N 2.602 121.293 118.700 -0.014 0.000 3.178 388 N HA 0.345 5.084 4.740 -0.001 0.000 0.352 388 N C -0.682 174.820 175.510 -0.013 0.000 1.423 388 N CA -0.776 52.266 53.050 -0.013 0.000 0.698 388 N CB -0.061 38.419 38.487 -0.011 0.000 1.400 388 N HN 0.670 nan 8.380 nan 0.000 0.586 389 N N 1.620 120.313 118.700 -0.012 0.000 2.332 389 N HA -0.015 4.725 4.740 -0.001 0.000 0.274 389 N C 0.032 175.534 175.510 -0.013 0.000 1.351 389 N CA 0.175 53.219 53.050 -0.011 0.000 0.875 389 N CB -0.150 38.332 38.487 -0.008 0.000 1.140 389 N HN 0.288 nan 8.380 nan 0.000 0.489 390 V N 0.530 120.436 119.914 -0.013 0.000 3.185 390 V HA 0.341 4.461 4.120 -0.001 0.000 0.305 390 V C 0.952 177.040 176.094 -0.010 0.000 1.090 390 V CA -0.361 61.931 62.300 -0.014 0.000 1.107 390 V CB 0.986 32.801 31.823 -0.012 0.000 1.061 390 V HN 0.321 nan 8.190 nan 0.000 0.480 391 K N 0.974 121.368 120.400 -0.010 0.000 2.642 391 K HA 0.523 4.843 4.320 -0.001 0.000 0.273 391 K C 1.234 177.835 176.600 0.002 0.000 1.029 391 K CA -0.003 56.282 56.287 -0.004 0.000 1.071 391 K CB 0.661 33.159 32.500 -0.004 0.000 1.451 391 K HN 0.832 nan 8.250 nan 0.000 0.559 392 T N -0.296 114.263 114.554 0.007 0.000 3.021 392 T HA 0.015 4.365 4.350 -0.001 0.000 0.245 392 T C 1.674 176.383 174.700 0.015 0.000 1.028 392 T CA 0.979 63.085 62.100 0.011 0.000 1.139 392 T CB -0.258 68.618 68.868 0.013 0.000 0.884 392 T HN 0.696 nan 8.240 nan 0.000 0.457 393 G N 2.030 110.843 108.800 0.021 0.000 2.450 393 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.220 393 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.220 393 G C 1.044 175.958 174.900 0.023 0.000 1.130 393 G CA 1.735 46.852 45.100 0.029 0.000 0.760 393 G HN 0.750 nan 8.290 nan 0.000 0.557 394 T N -2.407 112.154 114.554 0.013 0.000 3.852 394 T HA -0.183 4.166 4.350 -0.001 0.000 0.361 394 T C -0.767 173.940 174.700 0.011 0.000 0.759 394 T CA 1.109 63.213 62.100 0.007 0.000 1.899 394 T CB -2.096 66.776 68.868 0.007 0.000 1.822 394 T HN 0.433 nan 8.240 nan 0.000 0.778 395 P HA 0.219 nan 4.420 nan 0.000 0.219 395 P C 1.603 178.908 177.300 0.009 0.000 1.150 395 P CA 1.297 64.412 63.100 0.024 0.000 0.814 395 P CB -0.204 31.521 31.700 0.042 0.000 0.787 396 A N -0.781 122.032 122.820 -0.011 0.000 2.220 396 A HA 0.406 4.725 4.320 -0.001 0.000 0.211 396 A C 2.071 179.649 177.584 -0.010 0.000 1.176 396 A CA 0.888 52.916 52.037 -0.016 0.000 0.834 396 A CB -0.887 18.092 19.000 -0.035 0.000 0.868 396 A HN 0.149 nan 8.150 nan 0.000 0.488 397 A N -0.530 122.286 122.820 -0.007 0.000 2.030 397 A HA -0.007 4.312 4.320 -0.001 0.000 0.215 397 A C 1.922 179.506 177.584 -0.001 0.000 1.164 397 A CA 1.028 53.062 52.037 -0.005 0.000 0.697 397 A CB -0.315 18.683 19.000 -0.005 0.000 0.827 397 A HN 0.533 nan 8.150 nan 0.000 0.457 398 Q N -1.163 118.640 119.800 0.005 0.000 2.291 398 Q HA -0.047 4.292 4.340 -0.001 0.000 0.206 398 Q C 1.010 177.015 176.000 0.009 0.000 0.976 398 Q CA 0.853 56.661 55.803 0.009 0.000 0.875 398 Q CB -0.128 28.619 28.738 0.014 0.000 0.927 398 Q HN 0.585 nan 8.270 nan 0.000 0.450 399 I N -0.048 120.526 120.570 0.007 0.000 3.752 399 I HA 0.119 4.288 4.170 -0.001 0.000 0.313 399 I C 0.585 176.704 176.117 0.003 0.000 1.304 399 I CA 0.536 61.841 61.300 0.009 0.000 1.171 399 I CB -0.277 37.730 38.000 0.011 0.000 1.038 399 I HN 0.250 nan 8.210 nan 0.000 0.427 400 G N 0.981 109.780 108.800 -0.001 0.000 2.182 400 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.248 400 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.248 400 G C -0.286 174.605 174.900 -0.016 0.000 1.042 400 G CA -0.048 45.047 45.100 -0.008 0.000 0.775 400 G HN 0.211 nan 8.290 nan 0.000 0.501 401 L N 0.352 121.567 121.223 -0.013 0.000 2.294 401 L HA 0.576 4.915 4.340 -0.001 0.000 0.283 401 L C 0.770 177.630 176.870 -0.017 0.000 1.015 401 L CA -0.475 54.355 54.840 -0.017 0.000 0.831 401 L CB 1.441 43.491 42.059 -0.015 0.000 1.217 401 L HN 0.297 nan 8.230 nan 0.000 0.420 402 K N 2.014 122.403 120.400 -0.019 0.000 2.976 402 K HA 0.281 4.601 4.320 -0.001 0.000 0.335 402 K C 0.875 177.465 176.600 -0.016 0.000 0.990 402 K CA -0.163 56.114 56.287 -0.017 0.000 1.231 402 K CB 0.588 33.077 32.500 -0.019 0.000 1.331 402 K HN 0.451 nan 8.250 nan 0.000 0.556 403 K N -0.913 119.478 120.400 -0.015 0.000 2.211 403 K HA 0.087 4.406 4.320 -0.001 0.000 0.201 403 K C 0.631 177.222 176.600 -0.015 0.000 1.052 403 K CA 0.827 57.105 56.287 -0.014 0.000 0.973 403 K CB 0.478 32.970 32.500 -0.012 0.000 0.766 403 K HN 0.551 nan 8.250 nan 0.000 0.466 404 G N 2.125 110.915 108.800 -0.017 0.000 4.782 404 G HA2 0.153 4.113 3.960 -0.001 0.000 0.327 404 G HA3 0.153 4.113 3.960 -0.001 0.000 0.327 404 G C -1.564 173.324 174.900 -0.020 0.000 1.466 404 G CA -0.454 44.635 45.100 -0.017 0.000 1.017 404 G HN -0.026 nan 8.290 nan 0.000 0.543 405 D N 1.064 121.452 120.400 -0.021 0.000 2.392 405 D HA 0.397 5.037 4.640 -0.001 0.000 0.228 405 D C 0.515 176.802 176.300 -0.022 0.000 1.074 405 D CA -0.246 53.739 54.000 -0.026 0.000 0.838 405 D CB 2.289 43.072 40.800 -0.029 0.000 1.067 405 D HN 0.084 nan 8.370 nan 0.000 0.511 406 V N 2.336 122.236 119.914 -0.022 0.000 2.834 406 V HA 0.342 4.461 4.120 -0.001 0.000 0.301 406 V C 0.727 176.812 176.094 -0.014 0.000 1.066 406 V CA -0.544 61.747 62.300 -0.015 0.000 1.052 406 V CB 1.051 32.865 31.823 -0.014 0.000 1.021 406 V HN 0.464 nan 8.190 nan 0.000 0.480 407 I N 3.997 124.565 120.570 -0.003 0.000 2.698 407 I HA 0.276 4.445 4.170 -0.001 0.000 0.276 407 I C 0.371 176.498 176.117 0.016 0.000 1.166 407 I CA -0.213 61.090 61.300 0.006 0.000 1.101 407 I CB 1.128 39.133 38.000 0.009 0.000 1.305 407 I HN 0.502 nan 8.210 nan 0.000 0.526 408 I N 2.167 122.748 120.570 0.019 0.000 3.419 408 I HA 0.113 4.282 4.170 -0.001 0.000 0.286 408 I C 1.373 177.513 176.117 0.038 0.000 1.268 408 I CA 0.607 61.922 61.300 0.026 0.000 1.414 408 I CB -0.665 37.349 38.000 0.024 0.000 1.074 408 I HN 0.425 nan 8.210 nan 0.000 0.457 409 G N 1.288 110.118 108.800 0.050 0.000 2.347 409 G HA2 0.495 4.455 3.960 -0.001 0.000 0.314 409 G HA3 0.495 4.455 3.960 -0.001 0.000 0.314 409 G C 0.345 175.277 174.900 0.053 0.000 1.126 409 G CA -0.294 44.845 45.100 0.065 0.000 0.929 409 G HN 0.249 nan 8.290 nan 0.000 0.441 410 A N 3.463 126.308 122.820 0.042 0.000 3.029 410 A HA 0.306 4.625 4.320 -0.001 0.000 0.251 410 A C 1.463 179.067 177.584 0.034 0.000 1.749 410 A CA 0.256 52.313 52.037 0.034 0.000 1.386 410 A CB -0.906 18.110 19.000 0.027 0.000 1.043 410 A HN 1.284 nan 8.150 nan 0.000 0.638 411 N N -0.288 118.439 118.700 0.044 0.000 2.922 411 N HA -0.310 4.430 4.740 -0.001 0.000 0.231 411 N C 1.014 176.543 175.510 0.031 0.000 0.889 411 N CA 2.910 55.986 53.050 0.043 0.000 1.027 411 N CB -0.509 37.996 38.487 0.030 0.000 1.059 411 N HN 0.856 nan 8.380 nan 0.000 0.613 412 Q N -4.112 115.705 119.800 0.028 0.000 1.423 412 Q HA 0.067 4.406 4.340 -0.001 0.000 0.149 412 Q C 0.446 176.455 176.000 0.016 0.000 0.622 412 Q CA -0.100 55.709 55.803 0.010 0.000 0.651 412 Q CB -0.053 28.683 28.738 -0.003 0.000 1.132 412 Q HN 0.445 nan 8.270 nan 0.000 0.346 413 Q N 0.852 120.665 119.800 0.021 0.000 3.036 413 Q HA 0.796 5.136 4.340 -0.001 0.000 0.195 413 Q C -0.701 175.315 176.000 0.028 0.000 1.139 413 Q CA -0.037 55.779 55.803 0.021 0.000 0.544 413 Q CB 1.367 30.115 28.738 0.016 0.000 4.824 413 Q HN 0.289 nan 8.270 nan 0.000 0.325 414 A N 0.874 123.708 122.820 0.025 0.000 2.258 414 A HA 0.494 4.813 4.320 -0.001 0.000 0.316 414 A C -0.969 176.632 177.584 0.028 0.000 1.279 414 A CA -0.370 51.682 52.037 0.027 0.000 0.876 414 A CB 0.643 19.657 19.000 0.023 0.000 1.170 414 A HN 0.287 nan 8.150 nan 0.000 0.520 415 V N 5.427 125.359 119.914 0.030 0.000 2.239 415 V HA 0.124 4.244 4.120 -0.001 0.000 0.267 415 V C 1.174 177.286 176.094 0.031 0.000 1.056 415 V CA -0.281 62.037 62.300 0.031 0.000 0.830 415 V CB 0.567 32.408 31.823 0.029 0.000 1.090 415 V HN 1.059 nan 8.190 nan 0.000 0.459 416 K N 2.415 122.837 120.400 0.036 0.000 2.361 416 K HA 0.109 4.428 4.320 -0.001 0.000 0.196 416 K C 0.282 176.910 176.600 0.047 0.000 1.039 416 K CA 0.439 56.749 56.287 0.037 0.000 1.001 416 K CB 0.244 32.769 32.500 0.042 0.000 0.795 416 K HN 0.686 nan 8.250 nan 0.000 0.495 417 N N -0.620 118.115 118.700 0.058 0.000 2.961 417 N HA 0.163 4.902 4.740 -0.001 0.000 0.245 417 N C 0.244 175.790 175.510 0.061 0.000 1.404 417 N CA -0.854 52.240 53.050 0.073 0.000 0.880 417 N CB 0.228 38.802 38.487 0.145 0.000 1.461 417 N HN -0.104 nan 8.380 nan 0.000 0.510 418 I N -0.214 120.392 120.570 0.060 0.000 2.530 418 I HA -0.197 3.973 4.170 -0.001 0.000 0.257 418 I C 2.151 178.294 176.117 0.043 0.000 1.179 418 I CA 1.484 62.810 61.300 0.045 0.000 1.440 418 I CB -0.615 37.409 38.000 0.040 0.000 1.087 418 I HN 0.738 nan 8.210 nan 0.000 0.440 419 A N 1.009 123.860 122.820 0.052 0.000 1.858 419 A HA -0.208 4.111 4.320 -0.001 0.000 0.216 419 A C 2.299 179.898 177.584 0.024 0.000 1.190 419 A CA 1.624 53.677 52.037 0.027 0.000 0.617 419 A CB -0.525 18.473 19.000 -0.003 0.000 0.827 419 A HN 0.412 nan 8.150 nan 0.000 0.443 420 E N -0.418 119.799 120.200 0.029 0.000 2.051 420 E HA -0.152 4.198 4.350 -0.001 0.000 0.192 420 E C 2.056 178.672 176.600 0.026 0.000 0.991 420 E CA 0.906 57.321 56.400 0.025 0.000 0.799 420 E CB -0.270 29.448 29.700 0.029 0.000 0.748 420 E HN 0.510 nan 8.360 nan 0.000 0.449 421 L N 1.433 122.673 121.223 0.029 0.000 1.990 421 L HA -0.245 4.095 4.340 -0.001 0.000 0.213 421 L C 2.336 179.221 176.870 0.025 0.000 1.072 421 L CA 1.929 56.785 54.840 0.027 0.000 0.755 421 L CB -0.514 41.561 42.059 0.026 0.000 0.889 421 L HN 0.074 nan 8.230 nan 0.000 0.432 422 R N -0.257 120.259 120.500 0.026 0.000 2.235 422 R HA -0.197 4.142 4.340 -0.001 0.000 0.213 422 R C 2.204 178.520 176.300 0.027 0.000 1.059 422 R CA 1.131 57.247 56.100 0.027 0.000 0.997 422 R CB 0.027 30.346 30.300 0.031 0.000 0.884 422 R HN 0.263 nan 8.270 nan 0.000 0.462 423 K N -0.402 120.013 120.400 0.024 0.000 2.148 423 K HA -0.052 4.268 4.320 -0.001 0.000 0.204 423 K C 1.464 178.075 176.600 0.019 0.000 1.050 423 K CA 1.194 57.493 56.287 0.021 0.000 0.942 423 K CB 0.197 32.708 32.500 0.017 0.000 0.724 423 K HN 0.010 nan 8.250 nan 0.000 0.446 424 V N 0.545 120.471 119.914 0.020 0.000 2.500 424 V HA -0.023 4.096 4.120 -0.001 0.000 0.243 424 V C 1.674 177.780 176.094 0.019 0.000 1.039 424 V CA 0.878 63.189 62.300 0.019 0.000 1.053 424 V CB -0.274 31.561 31.823 0.020 0.000 0.695 424 V HN 0.219 nan 8.190 nan 0.000 0.463 425 L N 0.801 122.037 121.223 0.022 0.000 2.737 425 L HA 0.013 4.352 4.340 -0.001 0.000 0.246 425 L C 1.477 178.361 176.870 0.023 0.000 1.153 425 L CA 0.960 55.814 54.840 0.023 0.000 0.920 425 L CB -0.488 41.585 42.059 0.024 0.000 1.090 425 L HN 0.415 nan 8.230 nan 0.000 0.430 426 D N -1.375 119.038 120.400 0.021 0.000 2.415 426 D HA -0.067 4.572 4.640 -0.001 0.000 0.269 426 D C 2.042 178.350 176.300 0.014 0.000 1.099 426 D CA 0.900 54.911 54.000 0.019 0.000 0.865 426 D CB 0.418 41.230 40.800 0.019 0.000 1.359 426 D HN 0.105 nan 8.370 nan 0.000 0.506 427 S N 0.024 115.732 115.700 0.013 0.000 2.387 427 S HA -0.037 4.432 4.470 -0.001 0.000 0.221 427 S C 0.943 175.549 174.600 0.010 0.000 1.041 427 S CA 0.229 58.435 58.200 0.010 0.000 0.959 427 S CB -0.411 62.794 63.200 0.009 0.000 0.843 427 S HN 0.262 nan 8.310 nan 0.000 0.488 428 K N 1.472 121.879 120.400 0.012 0.000 2.682 428 K HA 0.497 4.816 4.320 -0.001 0.000 0.189 428 K C -2.918 173.690 176.600 0.014 0.000 1.062 428 K CA -1.688 54.605 56.287 0.011 0.000 0.997 428 K CB 1.163 33.669 32.500 0.010 0.000 1.405 428 K HN 0.083 nan 8.250 nan 0.000 0.588 429 P HA -0.050 nan 4.420 nan 0.000 0.258 429 P C 0.258 177.567 177.300 0.016 0.000 1.403 429 P CA 0.165 63.276 63.100 0.018 0.000 0.826 429 P CB 0.320 32.031 31.700 0.019 0.000 1.414 430 S N -1.775 113.933 115.700 0.013 0.000 2.291 430 S HA 0.074 4.544 4.470 -0.001 0.000 0.185 430 S C 0.747 175.354 174.600 0.013 0.000 0.996 430 S CA 0.216 58.423 58.200 0.012 0.000 0.997 430 S CB -0.830 62.376 63.200 0.008 0.000 0.899 430 S HN -0.090 nan 8.310 nan 0.000 0.493 431 V N 2.715 122.636 119.914 0.012 0.000 2.481 431 V HA 0.655 4.774 4.120 -0.001 0.000 0.286 431 V C -0.730 175.374 176.094 0.016 0.000 1.042 431 V CA -0.616 61.692 62.300 0.013 0.000 0.928 431 V CB 1.064 32.892 31.823 0.008 0.000 0.986 431 V HN 0.552 nan 8.190 nan 0.000 0.462 432 L N 4.845 126.081 121.223 0.021 0.000 2.406 432 L HA 0.871 5.210 4.340 -0.001 0.000 0.272 432 L C -0.199 176.692 176.870 0.036 0.000 0.980 432 L CA -0.419 54.438 54.840 0.027 0.000 0.831 432 L CB 1.501 43.577 42.059 0.028 0.000 1.253 432 L HN 0.725 nan 8.230 nan 0.000 0.406 433 A N 6.078 128.924 122.820 0.044 0.000 2.545 433 A HA 0.578 4.898 4.320 -0.001 0.000 0.300 433 A C -1.242 176.399 177.584 0.096 0.000 1.252 433 A CA -0.530 51.548 52.037 0.069 0.000 0.753 433 A CB 0.395 19.430 19.000 0.059 0.000 1.144 433 A HN 0.510 nan 8.150 nan 0.000 0.457 434 L N 2.269 123.544 121.223 0.087 0.000 2.500 434 L HA 0.072 4.412 4.340 -0.001 0.000 0.272 434 L C -0.099 176.845 176.870 0.123 0.000 1.149 434 L CA 0.288 55.176 54.840 0.080 0.000 0.897 434 L CB -0.714 41.371 42.059 0.042 0.000 1.178 434 L HN 0.592 nan 8.230 nan 0.000 0.473 435 N N 4.417 123.209 118.700 0.152 0.000 3.178 435 N HA 0.159 4.899 4.740 -0.001 0.000 0.300 435 N C 0.318 175.848 175.510 0.033 0.000 1.242 435 N CA -0.078 53.100 53.050 0.213 0.000 1.192 435 N CB -0.301 38.341 38.487 0.259 0.000 1.463 435 N HN 0.608 nan 8.380 nan 0.000 0.539 436 I N -1.491 119.047 120.570 -0.052 0.000 2.532 436 I HA 0.340 4.509 4.170 -0.001 0.000 0.292 436 I C -0.388 175.651 176.117 -0.130 0.000 1.014 436 I CA -0.655 60.602 61.300 -0.070 0.000 1.340 436 I CB 1.154 39.121 38.000 -0.055 0.000 1.422 436 I HN 0.115 nan 8.210 nan 0.000 0.528 437 Q N 6.425 126.175 119.800 -0.084 0.000 2.878 437 Q HA 0.253 4.592 4.340 -0.001 0.000 0.232 437 Q C -1.097 174.870 176.000 -0.055 0.000 0.893 437 Q CA -0.655 55.096 55.803 -0.087 0.000 0.742 437 Q CB 0.653 29.347 28.738 -0.072 0.000 1.354 437 Q HN 0.973 nan 8.270 nan 0.000 0.466 438 R N 0.851 121.318 120.500 -0.055 0.000 4.559 438 R HA 0.413 4.752 4.340 -0.001 0.000 0.177 438 R C 0.730 177.010 176.300 -0.033 0.000 1.875 438 R CA 0.583 56.660 56.100 -0.039 0.000 1.509 438 R CB -0.808 29.470 30.300 -0.037 0.000 1.395 438 R HN 0.854 nan 8.270 nan 0.000 0.830 439 G N 1.108 109.891 108.800 -0.030 0.000 3.909 439 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.218 439 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.218 439 G C 0.419 175.304 174.900 -0.025 0.000 1.404 439 G CA 0.481 45.567 45.100 -0.023 0.000 0.905 439 G HN 0.517 nan 8.290 nan 0.000 0.589 440 D N 0.589 120.972 120.400 -0.029 0.000 3.161 440 D HA 0.205 4.844 4.640 -0.001 0.000 0.287 440 D C 1.753 178.027 176.300 -0.042 0.000 1.343 440 D CA 1.065 55.048 54.000 -0.029 0.000 1.070 440 D CB -0.639 40.147 40.800 -0.023 0.000 1.188 440 D HN 0.804 nan 8.370 nan 0.000 0.409 441 S N 1.020 116.690 115.700 -0.050 0.000 2.555 441 S HA 0.109 4.578 4.470 -0.001 0.000 0.293 441 S C 0.172 174.702 174.600 -0.117 0.000 1.248 441 S CA -0.086 58.071 58.200 -0.072 0.000 1.096 441 S CB 0.146 63.307 63.200 -0.065 0.000 0.881 441 S HN 0.010 nan 8.310 nan 0.000 0.498 442 T N 5.948 120.408 114.554 -0.157 0.000 3.383 442 T HA 0.336 4.686 4.350 -0.001 0.000 0.324 442 T C 0.655 175.007 174.700 -0.581 0.000 1.822 442 T CA -0.644 61.287 62.100 -0.281 0.000 1.424 442 T CB -0.906 67.855 68.868 -0.179 0.000 1.093 442 T HN 0.738 nan 8.240 nan 0.000 0.748 443 I N -1.363 118.915 120.570 -0.487 0.000 3.156 443 I HA 0.534 4.703 4.170 -0.001 0.000 0.306 443 I C -0.799 174.868 176.117 -0.749 0.000 1.048 443 I CA -1.114 59.889 61.300 -0.495 0.000 1.207 443 I CB 0.624 38.510 38.000 -0.191 0.000 1.456 443 I HN 0.209 nan 8.210 nan 0.000 0.616 444 Y N 2.770 123.072 120.300 0.003 0.000 2.628 444 Y HA 0.447 4.997 4.550 -0.001 0.000 0.354 444 Y C -0.475 175.427 175.900 0.004 0.000 1.061 444 Y CA -0.833 57.269 58.100 0.004 0.000 1.251 444 Y CB 0.501 38.963 38.460 0.004 0.000 1.098 444 Y HN 0.263 nan 8.280 nan 0.000 0.626 445 L N 2.397 123.673 121.223 0.089 0.000 2.468 445 L HA 0.423 4.763 4.340 -0.001 0.000 0.254 445 L C 0.544 177.452 176.870 0.064 0.000 1.171 445 L CA -0.574 54.303 54.840 0.061 0.000 0.809 445 L CB 0.619 42.694 42.059 0.026 0.000 1.155 445 L HN 0.506 nan 8.230 nan 0.000 0.473 446 L N 0.000 121.251 121.223 0.047 0.000 2.949 446 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 446 L CA 0.000 54.864 54.840 0.041 0.000 0.813 446 L CB 0.000 42.080 42.059 0.034 0.000 0.961 446 L HN 0.000 nan 8.230 nan 0.000 0.502