REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3otp_1_E DATA FIRST_RESID 11 DATA SEQUENCE QMPSLAPMLE KVMPSVVSIN VEGSTXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XQKFMALGSG VIIDADKGYV VTNNHVVDNA DATA SEQUENCE TVIKVQLSDG RKFDAKMVGK DPRSDIALIQ IQNPKNLTAI KMADSDALRV DATA SEQUENCE GDYTVAIGNP FGLGETVTSG IVSALGRSGL NAENYENFIQ TDAAINRGNA DATA SEQUENCE GGALVNLNGE LIGINTAILA PDGGNIGIGF AIPSNMVKNL TSQMVEYGQV DATA SEQUENCE KRGELGIMGT ELNSELAKAM KVDAQRGAFV SQVLPNSSAA KAGIKAGDVI DATA SEQUENCE TSLNGKPISS FAALRAQVGT MPVGSKLTLG LLRDGKQVNV NLELQQSSQX DATA SEQUENCE XXXSSSIFNG IEGAEMSNKG KDQGVVVNNV KTGTPAAQIG LKKGDVIIGA DATA SEQUENCE NQQAVKNIAE LRKVLDSKPS VLALNIQRGD STIYLLMQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.994 176.000 -0.010 0.000 1.003 11 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 11 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 12 M N 4.242 123.835 119.600 -0.012 0.000 2.404 12 M HA 0.618 5.098 4.480 -0.001 0.000 0.338 12 M C -1.929 174.359 176.300 -0.020 0.000 1.150 12 M CA -1.848 53.443 55.300 -0.015 0.000 1.016 12 M CB 1.340 33.932 32.600 -0.014 0.000 1.672 12 M HN 0.488 nan 8.290 nan 0.000 0.448 13 P HA 0.221 nan 4.420 nan 0.000 0.268 13 P C -1.087 176.191 177.300 -0.036 0.000 1.204 13 P CA -0.157 62.922 63.100 -0.035 0.000 0.768 13 P CB 0.756 32.427 31.700 -0.047 0.000 0.842 14 S N 1.317 116.995 115.700 -0.036 0.000 2.537 14 S HA 0.313 4.782 4.470 -0.001 0.000 0.271 14 S C 0.380 174.961 174.600 -0.032 0.000 1.148 14 S CA -0.722 57.458 58.200 -0.032 0.000 0.868 14 S CB 0.653 63.840 63.200 -0.021 0.000 1.115 14 S HN 0.271 nan 8.310 nan 0.000 0.461 15 L N 3.013 124.218 121.223 -0.030 0.000 2.418 15 L HA 0.188 4.527 4.340 -0.001 0.000 0.218 15 L C 2.742 179.604 176.870 -0.013 0.000 1.125 15 L CA 0.920 55.746 54.840 -0.023 0.000 0.835 15 L CB -0.754 41.293 42.059 -0.021 0.000 0.953 15 L HN 0.855 nan 8.230 nan 0.000 0.454 16 A N 1.428 124.241 122.820 -0.011 0.000 1.915 16 A HA -0.196 4.123 4.320 -0.001 0.000 0.220 16 A C -0.006 177.575 177.584 -0.004 0.000 1.198 16 A CA 2.055 54.089 52.037 -0.006 0.000 0.647 16 A CB -1.838 17.159 19.000 -0.006 0.000 0.825 16 A HN 0.273 nan 8.150 nan 0.000 0.456 17 P HA -0.215 nan 4.420 nan 0.000 0.215 17 P C 1.881 179.179 177.300 -0.003 0.000 1.157 17 P CA 1.600 64.698 63.100 -0.005 0.000 0.874 17 P CB -0.244 31.452 31.700 -0.007 0.000 0.790 18 M N -1.116 118.482 119.600 -0.004 0.000 2.175 18 M HA -0.095 4.384 4.480 -0.001 0.000 0.264 18 M C 1.846 178.148 176.300 0.002 0.000 1.063 18 M CA 1.779 57.079 55.300 -0.000 0.000 1.119 18 M CB -1.123 31.476 32.600 -0.001 0.000 1.377 18 M HN -0.068 nan 8.290 nan 0.000 0.415 19 L N 0.437 121.662 121.223 0.002 0.000 2.109 19 L HA -0.191 4.149 4.340 -0.001 0.000 0.207 19 L C 2.392 179.266 176.870 0.005 0.000 1.086 19 L CA 1.524 56.367 54.840 0.005 0.000 0.760 19 L CB -0.771 41.291 42.059 0.005 0.000 0.910 19 L HN 0.421 nan 8.230 nan 0.000 0.437 20 E N 0.678 120.880 120.200 0.004 0.000 2.209 20 E HA -0.250 4.099 4.350 -0.001 0.000 0.196 20 E C 1.796 178.399 176.600 0.005 0.000 0.993 20 E CA 1.137 57.540 56.400 0.005 0.000 0.819 20 E CB -0.119 29.583 29.700 0.004 0.000 0.745 20 E HN 0.481 nan 8.360 nan 0.000 0.477 21 K N 0.472 120.875 120.400 0.004 0.000 2.137 21 K HA 0.036 4.355 4.320 -0.001 0.000 0.202 21 K C 2.081 178.684 176.600 0.004 0.000 1.052 21 K CA 0.905 57.195 56.287 0.004 0.000 0.961 21 K CB 0.381 32.883 32.500 0.003 0.000 0.741 21 K HN 0.002 nan 8.250 nan 0.000 0.452 22 V N 1.382 121.300 119.914 0.006 0.000 2.500 22 V HA -0.104 4.015 4.120 -0.001 0.000 0.243 22 V C 2.136 178.234 176.094 0.007 0.000 1.039 22 V CA 1.064 63.368 62.300 0.007 0.000 1.053 22 V CB -0.296 31.532 31.823 0.009 0.000 0.695 22 V HN 0.265 nan 8.190 nan 0.000 0.463 23 M N 0.144 119.750 119.600 0.009 0.000 2.116 23 M HA -0.204 4.275 4.480 -0.001 0.000 0.255 23 M C -0.219 176.087 176.300 0.010 0.000 1.075 23 M CA 2.431 57.737 55.300 0.011 0.000 1.087 23 M CB -1.720 30.887 32.600 0.012 0.000 1.340 23 M HN 0.272 nan 8.290 nan 0.000 0.402 24 P HA -0.124 nan 4.420 nan 0.000 0.221 24 P C 1.476 178.776 177.300 -0.000 0.000 1.145 24 P CA 1.292 64.396 63.100 0.007 0.000 0.795 24 P CB -0.078 31.625 31.700 0.005 0.000 0.775 25 S N -1.260 114.440 115.700 -0.000 0.000 2.461 25 S HA 0.003 4.473 4.470 -0.001 0.000 0.228 25 S C 0.759 175.357 174.600 -0.002 0.000 1.005 25 S CA 0.221 58.419 58.200 -0.005 0.000 0.942 25 S CB -0.394 62.805 63.200 -0.000 0.000 0.776 25 S HN -0.164 nan 8.310 nan 0.000 0.514 26 V N 3.479 123.396 119.914 0.004 0.000 2.407 26 V HA 0.492 4.611 4.120 -0.001 0.000 0.278 26 V C 0.202 176.301 176.094 0.009 0.000 1.037 26 V CA -0.541 61.763 62.300 0.007 0.000 0.900 26 V CB 1.056 32.886 31.823 0.012 0.000 0.983 26 V HN 0.311 nan 8.190 nan 0.000 0.459 27 V N 2.698 122.617 119.914 0.008 0.000 3.096 27 V HA 0.945 5.064 4.120 -0.001 0.000 0.319 27 V C -0.048 176.057 176.094 0.018 0.000 1.103 27 V CA -0.595 61.713 62.300 0.014 0.000 1.016 27 V CB 2.301 34.128 31.823 0.007 0.000 1.090 27 V HN 0.864 nan 8.190 nan 0.000 0.449 28 S N 1.578 117.294 115.700 0.027 0.000 2.503 28 S HA 0.796 5.265 4.470 -0.001 0.000 0.301 28 S C -0.689 173.928 174.600 0.029 0.000 1.087 28 S CA -0.679 57.535 58.200 0.025 0.000 1.042 28 S CB 1.267 64.483 63.200 0.028 0.000 1.043 28 S HN 0.768 nan 8.310 nan 0.000 0.489 29 I N 2.739 123.322 120.570 0.021 0.000 2.378 29 I HA 0.373 4.542 4.170 -0.001 0.000 0.291 29 I C -0.481 175.651 176.117 0.025 0.000 0.992 29 I CA -0.725 60.589 61.300 0.023 0.000 1.154 29 I CB 1.295 39.303 38.000 0.013 0.000 1.315 29 I HN 0.592 nan 8.210 nan 0.000 0.448 30 N N 5.756 124.472 118.700 0.028 0.000 2.400 30 N HA 0.551 5.291 4.740 -0.001 0.000 0.288 30 N C -1.050 174.469 175.510 0.015 0.000 1.024 30 N CA -0.352 52.713 53.050 0.024 0.000 0.894 30 N CB 2.968 41.468 38.487 0.022 0.000 1.173 30 N HN 0.195 nan 8.380 nan 0.000 0.487 31 V N 1.760 121.681 119.914 0.012 0.000 2.709 31 V HA 0.363 4.482 4.120 -0.001 0.000 0.308 31 V C -0.404 175.635 176.094 -0.092 0.000 1.062 31 V CA -0.732 61.560 62.300 -0.013 0.000 0.901 31 V CB 2.452 34.297 31.823 0.037 0.000 1.003 31 V HN 0.559 nan 8.190 nan 0.000 0.425 32 E N 2.057 122.161 120.200 -0.160 0.000 2.222 32 E HA 0.774 5.124 4.350 -0.001 0.000 0.267 32 E C -0.041 176.302 176.600 -0.428 0.000 0.884 32 E CA -0.465 55.759 56.400 -0.293 0.000 0.764 32 E CB 2.687 32.284 29.700 -0.173 0.000 1.169 32 E HN 0.890 nan 8.360 nan 0.000 0.413 33 G N 0.710 109.019 108.800 -0.818 0.000 2.706 33 G HA2 0.636 4.595 3.960 -0.001 0.000 0.307 33 G HA3 0.636 4.595 3.960 -0.001 0.000 0.307 33 G C -1.279 173.310 174.900 -0.517 0.000 1.307 33 G CA -0.547 44.132 45.100 -0.701 0.000 0.790 33 G HN 0.521 nan 8.290 nan 0.000 0.503 34 S N -1.805 113.878 115.700 -0.028 0.000 2.547 34 S HA 0.835 5.304 4.470 -0.001 0.000 0.270 34 S C -0.840 173.931 174.600 0.286 0.000 1.150 34 S CA -0.053 58.251 58.200 0.173 0.000 0.850 34 S CB 1.886 65.122 63.200 0.060 0.000 1.118 34 S HN 1.401 nan 8.310 nan 0.000 0.461 83 K N 0.996 121.449 120.400 0.089 0.000 2.174 83 K HA 0.998 5.318 4.320 -0.001 0.000 0.275 83 K C -0.174 176.508 176.600 0.136 0.000 1.015 83 K CA 0.168 56.489 56.287 0.056 0.000 0.933 83 K CB 0.453 32.947 32.500 -0.010 0.000 1.025 83 K HN 1.652 nan 8.250 nan 0.000 0.463 84 F N -1.266 118.696 119.950 0.021 0.000 2.629 84 F HA 0.832 5.359 4.527 -0.001 0.000 0.316 84 F C -0.561 175.253 175.800 0.022 0.000 1.081 84 F CA -1.692 56.321 58.000 0.022 0.000 0.954 84 F CB 1.759 40.773 39.000 0.024 0.000 1.337 84 F HN 0.363 nan 8.300 nan 0.000 0.474 85 M N 2.539 122.263 119.600 0.206 0.000 2.327 85 M HA 0.766 5.245 4.480 -0.001 0.000 0.298 85 M C -1.037 175.402 176.300 0.232 0.000 1.065 85 M CA -0.797 54.559 55.300 0.095 0.000 0.916 85 M CB 2.208 34.833 32.600 0.041 0.000 1.630 85 M HN 0.997 nan 8.290 nan 0.000 0.442 86 A N 3.049 125.989 122.820 0.199 0.000 2.527 86 A HA 1.033 5.352 4.320 -0.001 0.000 0.293 86 A C -1.648 175.995 177.584 0.098 0.000 1.117 86 A CA -0.705 51.441 52.037 0.181 0.000 0.723 86 A CB 1.894 21.050 19.000 0.260 0.000 1.313 86 A HN 0.840 nan 8.150 nan 0.000 0.411 87 L N -2.145 119.119 121.223 0.068 0.000 2.506 87 L HA 1.029 5.368 4.340 -0.001 0.000 0.257 87 L C -0.069 176.809 176.870 0.013 0.000 0.964 87 L CA 0.249 55.111 54.840 0.038 0.000 0.836 87 L CB 1.393 43.474 42.059 0.035 0.000 1.384 87 L HN 1.408 nan 8.230 nan 0.000 0.410 88 G N 0.079 108.880 108.800 0.002 0.000 2.793 88 G HA2 0.784 4.744 3.960 -0.001 0.000 0.248 88 G HA3 0.784 4.744 3.960 -0.001 0.000 0.248 88 G C -1.481 173.413 174.900 -0.011 0.000 1.198 88 G CA -0.278 44.811 45.100 -0.017 0.000 0.865 88 G HN 0.767 nan 8.290 nan 0.000 0.534 89 S N -1.874 113.817 115.700 -0.017 0.000 2.667 89 S HA 0.904 5.373 4.470 -0.001 0.000 0.292 89 S C -0.215 174.380 174.600 -0.007 0.000 1.126 89 S CA -0.045 58.151 58.200 -0.005 0.000 0.881 89 S CB 1.885 65.084 63.200 -0.001 0.000 1.132 89 S HN 1.462 nan 8.310 nan 0.000 0.492 90 G N -0.225 108.575 108.800 0.001 0.000 2.684 90 G HA2 0.636 4.595 3.960 -0.001 0.000 0.290 90 G HA3 0.636 4.595 3.960 -0.001 0.000 0.290 90 G C -2.007 172.896 174.900 0.005 0.000 1.425 90 G CA -0.530 44.571 45.100 0.002 0.000 0.822 90 G HN 0.636 nan 8.290 nan 0.000 0.482 91 V N 1.042 120.960 119.914 0.007 0.000 2.531 91 V HA 0.377 4.497 4.120 -0.001 0.000 0.301 91 V C 0.043 176.142 176.094 0.008 0.000 1.034 91 V CA -0.615 61.689 62.300 0.008 0.000 0.865 91 V CB 1.694 33.524 31.823 0.012 0.000 0.995 91 V HN 0.680 nan 8.190 nan 0.000 0.424 92 I N 5.679 126.248 120.570 -0.001 0.000 2.494 92 I HA 0.075 4.245 4.170 -0.001 0.000 0.289 92 I C 0.847 176.972 176.117 0.014 0.000 1.106 92 I CA 0.086 61.384 61.300 -0.003 0.000 1.369 92 I CB 0.623 38.605 38.000 -0.030 0.000 1.410 92 I HN 0.553 nan 8.210 nan 0.000 0.523 93 I N 3.689 124.284 120.570 0.041 0.000 2.731 93 I HA 0.050 4.219 4.170 -0.001 0.000 0.260 93 I C 0.823 176.979 176.117 0.064 0.000 1.138 93 I CA 1.166 62.495 61.300 0.050 0.000 1.461 93 I CB -0.446 37.586 38.000 0.054 0.000 1.128 93 I HN 0.525 nan 8.210 nan 0.000 0.438 94 D N 0.964 121.421 120.400 0.095 0.000 2.440 94 D HA 0.445 5.085 4.640 -0.001 0.000 0.252 94 D C 0.915 177.195 176.300 -0.034 0.000 1.180 94 D CA -0.125 53.911 54.000 0.060 0.000 0.894 94 D CB 1.912 42.811 40.800 0.164 0.000 1.111 94 D HN 0.048 nan 8.370 nan 0.000 0.544 95 A N 3.489 126.284 122.820 -0.041 0.000 1.940 95 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 95 A C 1.767 179.289 177.584 -0.103 0.000 1.176 95 A CA 1.479 53.473 52.037 -0.072 0.000 0.631 95 A CB -0.113 18.857 19.000 -0.050 0.000 0.814 95 A HN 0.635 nan 8.150 nan 0.000 0.446 96 D N -0.660 119.683 120.400 -0.095 0.000 2.091 96 D HA -0.109 4.531 4.640 -0.001 0.000 0.199 96 D C 1.456 177.651 176.300 -0.175 0.000 0.980 96 D CA 1.048 54.983 54.000 -0.108 0.000 0.831 96 D CB -0.055 40.699 40.800 -0.078 0.000 0.987 96 D HN 0.171 nan 8.370 nan 0.000 0.460 97 K N -0.052 120.192 120.400 -0.261 0.000 2.366 97 K HA 0.046 4.366 4.320 -0.001 0.000 0.198 97 K C 1.313 177.594 176.600 -0.533 0.000 1.044 97 K CA 0.772 56.767 56.287 -0.486 0.000 0.973 97 K CB -0.045 31.934 32.500 -0.869 0.000 0.767 97 K HN 0.345 nan 8.250 nan 0.000 0.475 98 G N 1.558 110.148 108.800 -0.350 0.000 2.198 98 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.257 98 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.257 98 G C -0.326 174.467 174.900 -0.178 0.000 1.042 98 G CA -0.083 44.862 45.100 -0.258 0.000 0.791 98 G HN 0.354 nan 8.290 nan 0.000 0.502 99 Y N -0.952 119.309 120.300 -0.065 0.000 2.377 99 Y HA 0.418 4.968 4.550 -0.001 0.000 0.330 99 Y C 0.761 176.631 175.900 -0.050 0.000 1.108 99 Y CA -0.838 57.231 58.100 -0.051 0.000 1.308 99 Y CB 1.396 39.830 38.460 -0.043 0.000 1.216 99 Y HN 0.060 nan 8.280 nan 0.000 0.518 100 V N 5.525 125.522 119.914 0.139 0.000 2.525 100 V HA 0.203 4.322 4.120 -0.001 0.000 0.299 100 V C -0.497 175.620 176.094 0.037 0.000 1.034 100 V CA -0.875 61.459 62.300 0.056 0.000 0.863 100 V CB 1.765 33.600 31.823 0.021 0.000 0.999 100 V HN 0.551 nan 8.190 nan 0.000 0.423 101 V N 5.043 124.970 119.914 0.020 0.000 2.785 101 V HA 0.853 4.973 4.120 -0.001 0.000 0.300 101 V C 0.223 176.319 176.094 0.003 0.000 1.062 101 V CA 0.817 63.120 62.300 0.005 0.000 1.029 101 V CB 1.947 33.771 31.823 0.001 0.000 1.024 101 V HN 1.116 nan 8.190 nan 0.000 0.477 102 T N 3.528 118.080 114.554 -0.003 0.000 2.677 102 T HA 0.294 4.643 4.350 -0.001 0.000 0.305 102 T C -0.923 173.760 174.700 -0.029 0.000 1.569 102 T CA -0.637 61.452 62.100 -0.018 0.000 0.984 102 T CB 0.941 69.791 68.868 -0.030 0.000 1.629 102 T HN 0.803 nan 8.240 nan 0.000 0.494 103 N N 1.889 120.539 118.700 -0.084 0.000 2.520 103 N HA 0.196 4.935 4.740 -0.001 0.000 0.273 103 N C 1.076 176.497 175.510 -0.149 0.000 1.155 103 N CA -0.285 52.690 53.050 -0.124 0.000 0.967 103 N CB 0.696 38.984 38.487 -0.332 0.000 1.092 103 N HN 0.615 nan 8.380 nan 0.000 0.457 104 N N 1.510 120.199 118.700 -0.017 0.000 2.289 104 N HA -0.226 4.513 4.740 -0.001 0.000 0.184 104 N C 1.449 176.973 175.510 0.023 0.000 1.016 104 N CA 1.264 54.326 53.050 0.020 0.000 0.872 104 N CB 0.044 38.575 38.487 0.072 0.000 0.973 104 N HN 0.645 nan 8.380 nan 0.000 0.433 105 H N -1.780 117.316 119.070 0.043 0.000 2.556 105 H HA 0.108 4.663 4.556 -0.001 0.000 0.268 105 H C 1.212 176.562 175.328 0.035 0.000 0.996 105 H CA 0.540 56.606 56.048 0.031 0.000 1.157 105 H CB -0.023 29.752 29.762 0.020 0.000 1.355 105 H HN 0.142 nan 8.280 nan 0.000 0.597 106 V N 0.626 120.348 119.914 -0.320 0.000 2.825 106 V HA -0.056 4.063 4.120 -0.001 0.000 0.246 106 V C 2.069 178.158 176.094 -0.009 0.000 1.068 106 V CA 0.894 63.089 62.300 -0.176 0.000 1.088 106 V CB 0.618 32.298 31.823 -0.238 0.000 0.733 106 V HN 0.347 nan 8.190 nan 0.000 0.468 107 V N -0.152 119.761 119.914 -0.001 0.000 3.380 107 V HA 0.265 4.384 4.120 -0.001 0.000 0.307 107 V C 0.339 176.487 176.094 0.090 0.000 1.434 107 V CA -0.082 62.248 62.300 0.050 0.000 1.075 107 V CB 0.398 32.235 31.823 0.023 0.000 0.954 107 V HN 0.531 nan 8.190 nan 0.000 0.444 108 D N 1.412 121.872 120.400 0.100 0.000 2.414 108 D HA 0.068 4.707 4.640 -0.001 0.000 0.242 108 D C 0.584 176.998 176.300 0.190 0.000 1.129 108 D CA 0.630 54.699 54.000 0.115 0.000 0.885 108 D CB 0.335 41.190 40.800 0.092 0.000 1.198 108 D HN 0.335 nan 8.370 nan 0.000 0.437 109 N N 1.133 119.934 118.700 0.169 0.000 2.725 109 N HA -0.186 4.553 4.740 -0.001 0.000 0.251 109 N C -1.270 174.389 175.510 0.249 0.000 1.031 109 N CA 0.980 54.161 53.050 0.219 0.000 0.720 109 N CB -1.363 37.283 38.487 0.265 0.000 0.930 109 N HN 0.452 nan 8.380 nan 0.000 0.543 110 A N -0.492 122.413 122.820 0.143 0.000 2.276 110 A HA 0.613 4.933 4.320 -0.001 0.000 0.316 110 A C 1.429 179.022 177.584 0.016 0.000 1.229 110 A CA 0.150 52.222 52.037 0.060 0.000 0.851 110 A CB 0.697 19.733 19.000 0.060 0.000 1.165 110 A HN 0.352 nan 8.150 nan 0.000 0.513 111 T N -0.383 114.147 114.554 -0.041 0.000 3.010 111 T HA 0.199 4.548 4.350 -0.001 0.000 0.252 111 T C 0.394 175.078 174.700 -0.026 0.000 1.047 111 T CA 0.833 62.916 62.100 -0.028 0.000 1.140 111 T CB -0.169 68.669 68.868 -0.050 0.000 0.885 111 T HN 0.401 nan 8.240 nan 0.000 0.464 112 V N 1.785 121.670 119.914 -0.048 0.000 2.531 112 V HA 0.563 4.682 4.120 -0.001 0.000 0.301 112 V C -0.888 175.194 176.094 -0.020 0.000 1.034 112 V CA -1.072 61.210 62.300 -0.030 0.000 0.865 112 V CB 1.834 33.633 31.823 -0.040 0.000 0.995 112 V HN 0.398 nan 8.190 nan 0.000 0.424 113 I N 4.930 125.502 120.570 0.003 0.000 2.439 113 I HA 0.517 4.686 4.170 -0.001 0.000 0.285 113 I C -0.356 175.778 176.117 0.029 0.000 1.021 113 I CA -0.518 60.791 61.300 0.016 0.000 1.091 113 I CB 1.655 39.670 38.000 0.025 0.000 1.242 113 I HN 0.445 nan 8.210 nan 0.000 0.439 114 K N 5.567 125.986 120.400 0.032 0.000 2.345 114 K HA 0.695 5.014 4.320 -0.001 0.000 0.255 114 K C -1.203 175.435 176.600 0.063 0.000 0.934 114 K CA -0.830 55.488 56.287 0.051 0.000 0.801 114 K CB 3.350 35.871 32.500 0.035 0.000 1.137 114 K HN 0.234 nan 8.250 nan 0.000 0.424 115 V N 2.642 122.616 119.914 0.100 0.000 2.483 115 V HA 0.262 4.381 4.120 -0.001 0.000 0.295 115 V C -0.367 175.814 176.094 0.145 0.000 1.035 115 V CA -0.695 61.666 62.300 0.100 0.000 0.896 115 V CB 1.590 33.461 31.823 0.080 0.000 0.986 115 V HN 0.718 nan 8.190 nan 0.000 0.447 116 Q N 4.003 123.865 119.800 0.104 0.000 2.333 116 Q HA 0.598 4.937 4.340 -0.001 0.000 0.268 116 Q C -1.094 174.966 176.000 0.099 0.000 1.007 116 Q CA -0.591 55.279 55.803 0.112 0.000 0.810 116 Q CB 1.603 30.382 28.738 0.069 0.000 1.264 116 Q HN 0.698 nan 8.270 nan 0.000 0.452 117 L N 1.407 122.709 121.223 0.132 0.000 2.482 117 L HA 0.173 4.512 4.340 -0.001 0.000 0.242 117 L C 1.706 178.614 176.870 0.065 0.000 1.210 117 L CA 0.053 54.948 54.840 0.092 0.000 0.819 117 L CB 0.529 42.662 42.059 0.123 0.000 1.203 117 L HN 0.875 nan 8.230 nan 0.000 0.495 118 S N -0.691 115.037 115.700 0.046 0.000 2.402 118 S HA -0.169 4.300 4.470 -0.001 0.000 0.229 118 S C 1.069 175.692 174.600 0.038 0.000 1.021 118 S CA 1.076 59.298 58.200 0.036 0.000 0.974 118 S CB -0.519 62.697 63.200 0.027 0.000 0.800 118 S HN 0.847 nan 8.310 nan 0.000 0.484 119 D N 0.163 120.591 120.400 0.046 0.000 2.349 119 D HA 0.310 4.950 4.640 -0.001 0.000 0.224 119 D C 1.426 177.750 176.300 0.041 0.000 1.029 119 D CA 0.640 54.664 54.000 0.041 0.000 0.879 119 D CB -0.521 40.306 40.800 0.044 0.000 0.906 119 D HN 0.610 nan 8.370 nan 0.000 0.528 120 G N -0.049 108.780 108.800 0.049 0.000 2.195 120 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.224 120 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.224 120 G C 0.264 175.188 174.900 0.039 0.000 0.990 120 G CA -0.305 44.818 45.100 0.039 0.000 0.639 120 G HN 0.386 nan 8.290 nan 0.000 0.514 121 R N 0.945 121.485 120.500 0.067 0.000 2.537 121 R HA 0.402 4.741 4.340 -0.001 0.000 0.280 121 R C 0.276 176.616 176.300 0.067 0.000 1.058 121 R CA 0.370 56.497 56.100 0.045 0.000 1.057 121 R CB 0.488 30.875 30.300 0.145 0.000 0.973 121 R HN 0.203 nan 8.270 nan 0.000 0.438 122 K N 2.595 122.931 120.400 -0.106 0.000 2.123 122 K HA 0.420 4.739 4.320 -0.001 0.000 0.259 122 K C -0.900 175.526 176.600 -0.291 0.000 0.960 122 K CA -0.374 55.877 56.287 -0.059 0.000 0.872 122 K CB 1.105 33.567 32.500 -0.064 0.000 1.079 122 K HN 0.250 nan 8.250 nan 0.000 0.440 123 F N -0.060 119.888 119.950 -0.003 0.000 2.629 123 F HA 0.277 4.804 4.527 -0.001 0.000 0.316 123 F C -0.004 175.794 175.800 -0.004 0.000 1.081 123 F CA -0.902 57.095 58.000 -0.005 0.000 0.954 123 F CB 1.752 40.748 39.000 -0.007 0.000 1.337 123 F HN 0.330 nan 8.300 nan 0.000 0.474 124 D N 1.094 121.607 120.400 0.188 0.000 2.168 124 D HA 0.641 5.280 4.640 -0.001 0.000 0.246 124 D C -0.947 175.416 176.300 0.105 0.000 1.050 124 D CA -0.112 53.952 54.000 0.107 0.000 0.857 124 D CB 2.196 43.031 40.800 0.059 0.000 1.169 124 D HN 0.605 nan 8.370 nan 0.000 0.453 125 A N 2.357 125.220 122.820 0.072 0.000 2.401 125 A HA 0.573 4.892 4.320 -0.001 0.000 0.310 125 A C -0.512 177.098 177.584 0.044 0.000 1.075 125 A CA -0.716 51.354 52.037 0.054 0.000 0.746 125 A CB 1.664 20.692 19.000 0.047 0.000 1.277 125 A HN 0.423 nan 8.150 nan 0.000 0.425 126 K N 0.972 121.398 120.400 0.043 0.000 2.259 126 K HA 0.475 4.794 4.320 -0.001 0.000 0.252 126 K C -0.504 176.124 176.600 0.046 0.000 0.936 126 K CA -0.901 55.410 56.287 0.040 0.000 0.810 126 K CB 2.045 34.567 32.500 0.037 0.000 1.143 126 K HN 0.765 nan 8.250 nan 0.000 0.427 127 M N 2.392 122.016 119.600 0.040 0.000 2.250 127 M HA -0.048 4.431 4.480 -0.001 0.000 0.337 127 M C -0.051 176.273 176.300 0.040 0.000 1.161 127 M CA 0.647 55.969 55.300 0.038 0.000 1.088 127 M CB 0.751 33.371 32.600 0.033 0.000 1.639 127 M HN 0.545 nan 8.290 nan 0.000 0.447 128 V N 2.733 122.668 119.914 0.035 0.000 2.996 128 V HA 0.539 4.658 4.120 -0.001 0.000 0.235 128 V C 0.783 176.876 176.094 -0.002 0.000 1.205 128 V CA 0.773 63.089 62.300 0.027 0.000 1.225 128 V CB 0.558 32.401 31.823 0.034 0.000 0.995 128 V HN 0.957 nan 8.190 nan 0.000 0.484 129 G N 0.549 109.343 108.800 -0.011 0.000 2.692 129 G HA2 0.674 4.633 3.960 -0.001 0.000 0.291 129 G HA3 0.674 4.633 3.960 -0.001 0.000 0.291 129 G C -1.655 173.243 174.900 -0.003 0.000 1.423 129 G CA -0.557 44.536 45.100 -0.012 0.000 0.843 129 G HN 0.305 nan 8.290 nan 0.000 0.486 130 K N 0.112 120.515 120.400 0.005 0.000 2.557 130 K HA 0.587 4.906 4.320 -0.001 0.000 0.257 130 K C -2.387 174.224 176.600 0.019 0.000 0.933 130 K CA -0.944 55.352 56.287 0.015 0.000 0.820 130 K CB 2.856 35.371 32.500 0.026 0.000 1.330 130 K HN 0.393 nan 8.250 nan 0.000 0.432 131 D N 3.840 124.256 120.400 0.026 0.000 2.346 131 D HA 0.324 4.963 4.640 -0.001 0.000 0.255 131 D C -2.054 174.282 176.300 0.060 0.000 1.276 131 D CA -2.277 51.742 54.000 0.033 0.000 0.941 131 D CB 2.010 42.816 40.800 0.011 0.000 1.199 131 D HN 0.241 nan 8.370 nan 0.000 0.537 132 P HA -0.110 nan 4.420 nan 0.000 0.216 132 P C 1.461 178.819 177.300 0.096 0.000 1.150 132 P CA 0.670 63.818 63.100 0.080 0.000 0.837 132 P CB 0.342 32.082 31.700 0.066 0.000 0.786 133 R N -0.062 120.509 120.500 0.118 0.000 2.105 133 R HA -0.049 4.290 4.340 -0.001 0.000 0.239 133 R C 1.979 178.406 176.300 0.211 0.000 1.135 133 R CA 1.993 58.201 56.100 0.181 0.000 0.967 133 R CB -1.293 29.210 30.300 0.339 0.000 0.861 133 R HN 0.345 nan 8.270 nan 0.000 0.442 134 S N -0.779 115.018 115.700 0.162 0.000 2.559 134 S HA 0.048 4.518 4.470 -0.001 0.000 0.226 134 S C 0.197 174.862 174.600 0.110 0.000 1.000 134 S CA -0.036 58.235 58.200 0.119 0.000 0.948 134 S CB 0.455 63.685 63.200 0.051 0.000 0.870 134 S HN 0.168 nan 8.310 nan 0.000 0.497 135 D N 0.806 121.280 120.400 0.123 0.000 2.772 135 D HA -0.134 4.505 4.640 -0.001 0.000 0.233 135 D C -0.947 175.428 176.300 0.126 0.000 1.143 135 D CA 0.529 54.624 54.000 0.158 0.000 0.700 135 D CB -1.388 39.553 40.800 0.235 0.000 1.076 135 D HN 0.431 nan 8.370 nan 0.000 0.430 136 I N 0.425 121.040 120.570 0.076 0.000 2.406 136 I HA 0.668 4.837 4.170 -0.001 0.000 0.290 136 I C 0.624 176.754 176.117 0.022 0.000 0.999 136 I CA -0.829 60.497 61.300 0.044 0.000 1.124 136 I CB 1.282 39.298 38.000 0.027 0.000 1.289 136 I HN 0.127 nan 8.210 nan 0.000 0.441 137 A N 6.542 129.368 122.820 0.010 0.000 2.413 137 A HA 0.870 5.189 4.320 -0.001 0.000 0.307 137 A C -1.556 176.022 177.584 -0.009 0.000 1.087 137 A CA -0.550 51.488 52.037 0.001 0.000 0.750 137 A CB 2.147 21.150 19.000 0.005 0.000 1.296 137 A HN 0.541 nan 8.150 nan 0.000 0.423 138 L N 2.390 123.604 121.223 -0.015 0.000 2.381 138 L HA 0.781 5.120 4.340 -0.001 0.000 0.274 138 L C -0.591 176.285 176.870 0.010 0.000 0.988 138 L CA -0.417 54.409 54.840 -0.022 0.000 0.824 138 L CB 1.331 43.339 42.059 -0.085 0.000 1.263 138 L HN 0.741 nan 8.230 nan 0.000 0.410 139 I N 0.945 121.539 120.570 0.041 0.000 3.023 139 I HA 0.672 4.841 4.170 -0.001 0.000 0.312 139 I C -1.125 175.068 176.117 0.126 0.000 1.056 139 I CA -0.784 60.556 61.300 0.066 0.000 1.033 139 I CB 2.093 40.119 38.000 0.044 0.000 1.233 139 I HN 0.761 nan 8.210 nan 0.000 0.462 140 Q N 2.936 122.802 119.800 0.111 0.000 2.304 140 Q HA 0.530 4.869 4.340 -0.001 0.000 0.270 140 Q C -1.446 174.562 176.000 0.014 0.000 1.035 140 Q CA -0.773 55.087 55.803 0.095 0.000 0.781 140 Q CB 2.372 31.185 28.738 0.125 0.000 1.261 140 Q HN 0.730 nan 8.270 nan 0.000 0.444 141 I N 3.925 124.467 120.570 -0.047 0.000 2.618 141 I HA -0.009 4.160 4.170 -0.001 0.000 0.284 141 I C 0.254 176.351 176.117 -0.033 0.000 1.146 141 I CA -0.088 61.173 61.300 -0.065 0.000 1.425 141 I CB 0.704 38.569 38.000 -0.224 0.000 1.383 141 I HN 0.456 nan 8.210 nan 0.000 0.562 142 Q N 6.011 125.842 119.800 0.052 0.000 2.286 142 Q HA 0.151 4.490 4.340 -0.001 0.000 0.257 142 Q C -0.113 175.967 176.000 0.133 0.000 0.941 142 Q CA -0.221 55.623 55.803 0.068 0.000 0.912 142 Q CB 0.736 29.518 28.738 0.073 0.000 1.192 142 Q HN 0.499 nan 8.270 nan 0.000 0.410 143 N N 1.150 119.898 118.700 0.079 0.000 2.681 143 N HA -0.124 4.615 4.740 -0.001 0.000 0.259 143 N C -2.606 172.994 175.510 0.150 0.000 1.066 143 N CA 0.197 53.312 53.050 0.109 0.000 0.717 143 N CB -0.943 37.622 38.487 0.130 0.000 0.885 143 N HN 0.348 nan 8.380 nan 0.000 0.547 144 P HA 0.144 nan 4.420 nan 0.000 0.271 144 P C -0.278 177.004 177.300 -0.030 0.000 1.233 144 P CA 0.621 63.648 63.100 -0.122 0.000 0.764 144 P CB 0.552 32.152 31.700 -0.167 0.000 0.825 145 K N 3.142 123.550 120.400 0.013 0.000 2.545 145 K HA 0.275 4.594 4.320 -0.001 0.000 0.252 145 K C -0.465 176.161 176.600 0.045 0.000 0.948 145 K CA -0.709 55.624 56.287 0.076 0.000 0.827 145 K CB 0.939 33.546 32.500 0.178 0.000 1.128 145 K HN 0.202 nan 8.250 nan 0.000 0.429 146 N N 2.474 121.178 118.700 0.006 0.000 2.708 146 N HA -0.181 4.558 4.740 -0.001 0.000 0.255 146 N C -1.224 174.273 175.510 -0.020 0.000 1.046 146 N CA 0.540 53.592 53.050 0.004 0.000 0.715 146 N CB -0.874 37.632 38.487 0.033 0.000 0.895 146 N HN 0.557 nan 8.380 nan 0.000 0.545 147 L N -0.374 120.812 121.223 -0.062 0.000 2.416 147 L HA 0.588 4.927 4.340 -0.001 0.000 0.263 147 L C 0.820 177.659 176.870 -0.052 0.000 1.065 147 L CA -0.621 54.168 54.840 -0.086 0.000 0.798 147 L CB 1.421 43.392 42.059 -0.145 0.000 1.267 147 L HN 0.131 nan 8.230 nan 0.000 0.467 148 T N 0.762 115.287 114.554 -0.047 0.000 2.881 148 T HA 0.583 4.932 4.350 -0.001 0.000 0.291 148 T C -0.420 174.264 174.700 -0.026 0.000 0.990 148 T CA -0.471 61.612 62.100 -0.028 0.000 0.976 148 T CB 1.642 70.501 68.868 -0.015 0.000 0.970 148 T HN 0.645 nan 8.240 nan 0.000 0.438 149 A N 3.398 126.206 122.820 -0.020 0.000 2.264 149 A HA 0.855 5.175 4.320 -0.001 0.000 0.304 149 A C -0.222 177.360 177.584 -0.003 0.000 1.100 149 A CA -0.741 51.289 52.037 -0.011 0.000 0.839 149 A CB 0.516 19.513 19.000 -0.006 0.000 1.121 149 A HN 0.896 nan 8.150 nan 0.000 0.496 150 I N 0.309 120.881 120.570 0.002 0.000 2.498 150 I HA 0.354 4.523 4.170 -0.001 0.000 0.301 150 I C 0.195 176.316 176.117 0.007 0.000 0.984 150 I CA -0.680 60.623 61.300 0.006 0.000 1.204 150 I CB 1.199 39.204 38.000 0.008 0.000 1.362 150 I HN 0.697 nan 8.210 nan 0.000 0.471 151 K N 7.918 128.322 120.400 0.008 0.000 2.234 151 K HA 0.380 4.699 4.320 -0.001 0.000 0.282 151 K C -0.918 175.688 176.600 0.010 0.000 1.039 151 K CA -0.511 55.780 56.287 0.008 0.000 0.928 151 K CB 0.895 33.399 32.500 0.007 0.000 1.039 151 K HN 0.624 nan 8.250 nan 0.000 0.470 152 M N 3.047 122.653 119.600 0.009 0.000 2.249 152 M HA 0.290 4.769 4.480 -0.001 0.000 0.351 152 M C 0.013 176.320 176.300 0.011 0.000 1.180 152 M CA -0.505 54.801 55.300 0.011 0.000 1.127 152 M CB 1.726 34.331 32.600 0.008 0.000 1.546 152 M HN 0.687 nan 8.290 nan 0.000 0.461 153 A N 1.179 124.007 122.820 0.014 0.000 2.269 153 A HA 0.413 4.732 4.320 -0.001 0.000 0.327 153 A C -0.780 176.812 177.584 0.012 0.000 1.112 153 A CA -0.626 51.419 52.037 0.014 0.000 0.865 153 A CB 0.694 19.705 19.000 0.017 0.000 1.227 153 A HN 0.732 nan 8.150 nan 0.000 0.498 154 D N 0.553 120.959 120.400 0.011 0.000 2.374 154 D HA 0.207 4.846 4.640 -0.001 0.000 0.240 154 D C 1.466 177.773 176.300 0.012 0.000 1.229 154 D CA 0.647 54.652 54.000 0.009 0.000 0.895 154 D CB 0.487 41.291 40.800 0.006 0.000 1.046 154 D HN 0.423 nan 8.370 nan 0.000 0.498 155 S N 2.445 118.153 115.700 0.014 0.000 2.440 155 S HA -0.197 4.272 4.470 -0.001 0.000 0.238 155 S C 1.131 175.741 174.600 0.016 0.000 1.010 155 S CA 0.604 58.816 58.200 0.019 0.000 0.972 155 S CB 0.024 63.239 63.200 0.024 0.000 0.774 155 S HN 0.398 nan 8.310 nan 0.000 0.501 156 D N 1.835 122.241 120.400 0.010 0.000 2.378 156 D HA 0.212 4.852 4.640 -0.001 0.000 0.227 156 D C 1.606 177.912 176.300 0.009 0.000 1.012 156 D CA 0.904 54.909 54.000 0.008 0.000 0.905 156 D CB -0.163 40.639 40.800 0.003 0.000 0.895 156 D HN 0.644 nan 8.370 nan 0.000 0.532 157 A N -0.184 122.643 122.820 0.011 0.000 2.267 157 A HA 0.169 4.488 4.320 -0.001 0.000 0.213 157 A C 1.054 178.645 177.584 0.012 0.000 1.192 157 A CA -0.266 51.777 52.037 0.011 0.000 0.851 157 A CB 0.054 19.061 19.000 0.012 0.000 0.881 157 A HN 0.126 nan 8.150 nan 0.000 0.494 158 L N 1.099 122.331 121.223 0.014 0.000 2.485 158 L HA 0.186 4.525 4.340 -0.001 0.000 0.275 158 L C 0.170 177.045 176.870 0.009 0.000 1.207 158 L CA 0.293 55.142 54.840 0.014 0.000 0.855 158 L CB 0.444 42.516 42.059 0.021 0.000 1.114 158 L HN 0.354 nan 8.230 nan 0.000 0.485 159 R N 2.095 122.595 120.500 -0.000 0.000 2.621 159 R HA 0.386 4.725 4.340 -0.001 0.000 0.284 159 R C -1.206 175.080 176.300 -0.023 0.000 0.998 159 R CA -1.009 55.087 56.100 -0.008 0.000 0.895 159 R CB 2.065 32.360 30.300 -0.009 0.000 1.195 159 R HN 0.244 nan 8.270 nan 0.000 0.450 160 V N 2.835 122.737 119.914 -0.020 0.000 2.506 160 V HA 0.091 4.210 4.120 -0.001 0.000 0.296 160 V C 1.324 177.378 176.094 -0.067 0.000 1.004 160 V CA 2.129 64.408 62.300 -0.035 0.000 1.150 160 V CB 0.418 32.228 31.823 -0.021 0.000 0.911 160 V HN 1.195 nan 8.190 nan 0.000 0.476 161 G N 3.845 112.578 108.800 -0.112 0.000 2.380 161 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.197 161 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.197 161 G C -0.051 174.670 174.900 -0.298 0.000 1.001 161 G CA -0.187 44.801 45.100 -0.187 0.000 0.668 161 G HN 0.619 nan 8.290 nan 0.000 0.483 162 D N 0.546 120.837 120.400 -0.181 0.000 2.449 162 D HA 0.346 4.985 4.640 -0.001 0.000 0.236 162 D C 0.163 176.344 176.300 -0.198 0.000 1.149 162 D CA 0.426 54.340 54.000 -0.144 0.000 0.878 162 D CB 0.304 41.084 40.800 -0.033 0.000 1.198 162 D HN 0.307 nan 8.370 nan 0.000 0.446 163 Y N 0.148 120.450 120.300 0.004 0.000 2.319 163 Y HA 0.255 4.804 4.550 -0.001 0.000 0.328 163 Y C 1.286 177.188 175.900 0.003 0.000 1.133 163 Y CA -0.275 57.826 58.100 0.002 0.000 1.265 163 Y CB 1.068 39.530 38.460 0.002 0.000 1.218 163 Y HN 0.145 nan 8.280 nan 0.000 0.508 164 T N -0.316 114.330 114.554 0.153 0.000 2.893 164 T HA 0.782 5.131 4.350 -0.001 0.000 0.291 164 T C -1.229 173.516 174.700 0.075 0.000 1.028 164 T CA -0.863 61.289 62.100 0.086 0.000 0.995 164 T CB 1.437 70.331 68.868 0.043 0.000 1.051 164 T HN 0.317 nan 8.240 nan 0.000 0.470 165 V N 1.776 121.721 119.914 0.052 0.000 2.531 165 V HA 0.773 4.892 4.120 -0.001 0.000 0.301 165 V C 0.207 176.318 176.094 0.028 0.000 1.034 165 V CA -0.935 61.388 62.300 0.038 0.000 0.865 165 V CB 1.351 33.193 31.823 0.031 0.000 0.995 165 V HN 1.328 nan 8.190 nan 0.000 0.424 166 A N 6.427 129.260 122.820 0.022 0.000 2.305 166 A HA 0.926 5.246 4.320 -0.001 0.000 0.322 166 A C -0.709 176.885 177.584 0.017 0.000 1.187 166 A CA -0.453 51.594 52.037 0.017 0.000 0.825 166 A CB 0.572 19.578 19.000 0.009 0.000 1.164 166 A HN 0.776 nan 8.150 nan 0.000 0.498 167 I N 1.969 122.549 120.570 0.017 0.000 2.478 167 I HA 0.672 4.841 4.170 -0.001 0.000 0.287 167 I C 0.501 176.627 176.117 0.015 0.000 1.042 167 I CA -0.223 61.087 61.300 0.017 0.000 1.067 167 I CB 2.259 40.269 38.000 0.017 0.000 1.233 167 I HN 0.864 nan 8.210 nan 0.000 0.431 168 G N 3.800 112.609 108.800 0.016 0.000 2.570 168 G HA2 0.213 4.172 3.960 -0.001 0.000 0.310 168 G HA3 0.213 4.172 3.960 -0.001 0.000 0.310 168 G C -1.788 173.122 174.900 0.016 0.000 1.266 168 G CA -0.413 44.694 45.100 0.011 0.000 0.825 168 G HN 0.435 nan 8.290 nan 0.000 0.483 169 N N 1.186 119.891 118.700 0.008 0.000 2.844 169 N HA 0.459 5.198 4.740 -0.001 0.000 0.268 169 N C -2.864 172.649 175.510 0.004 0.000 1.574 169 N CA -1.610 51.451 53.050 0.018 0.000 0.838 169 N CB 1.483 39.982 38.487 0.020 0.000 1.177 169 N HN 0.051 nan 8.380 nan 0.000 0.495 170 P HA 0.169 nan 4.420 nan 0.000 0.266 170 P C -0.316 177.057 177.300 0.121 0.000 1.215 170 P CA 0.095 63.177 63.100 -0.031 0.000 0.763 170 P CB -0.182 31.587 31.700 0.114 0.000 0.806 171 F N 2.032 121.997 119.950 0.025 0.000 3.069 171 F HA -0.243 4.283 4.527 -0.001 0.000 0.285 171 F C 1.552 177.367 175.800 0.024 0.000 0.827 171 F CA 1.085 59.100 58.000 0.025 0.000 1.108 171 F CB -2.585 36.428 39.000 0.020 0.000 1.252 171 F HN 0.636 nan 8.300 nan 0.000 0.483 172 G N -0.233 108.641 108.800 0.122 0.000 2.168 172 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.257 172 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.257 172 G C 0.952 175.908 174.900 0.095 0.000 0.997 172 G CA 0.377 45.531 45.100 0.091 0.000 0.708 172 G HN 0.563 nan 8.290 nan 0.000 0.520 173 L N -0.254 121.041 121.223 0.121 0.000 2.191 173 L HA 0.297 4.636 4.340 -0.001 0.000 0.212 173 L C 1.792 178.700 176.870 0.064 0.000 1.103 173 L CA 1.391 56.287 54.840 0.093 0.000 0.769 173 L CB -0.468 41.657 42.059 0.108 0.000 0.908 173 L HN 1.230 nan 8.230 nan 0.000 0.438 174 G N -0.393 108.443 108.800 0.060 0.000 2.381 174 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.672 174 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.672 174 G C -0.745 174.180 174.900 0.042 0.000 1.324 174 G CA -0.771 44.356 45.100 0.045 0.000 0.975 174 G HN 0.052 nan 8.290 nan 0.000 0.593 175 E N 0.157 120.378 120.200 0.034 0.000 2.614 175 E HA 0.312 4.661 4.350 -0.001 0.000 0.245 175 E C -0.118 176.501 176.600 0.031 0.000 1.039 175 E CA 0.767 57.185 56.400 0.030 0.000 0.948 175 E CB 0.040 29.755 29.700 0.026 0.000 0.937 175 E HN 0.427 nan 8.360 nan 0.000 0.498 176 T N 3.830 118.404 114.554 0.033 0.000 2.807 176 T HA 0.356 4.705 4.350 -0.001 0.000 0.279 176 T C -0.703 174.015 174.700 0.029 0.000 0.993 176 T CA -0.648 61.474 62.100 0.035 0.000 0.970 176 T CB 1.497 70.395 68.868 0.050 0.000 0.950 176 T HN 0.185 nan 8.240 nan 0.000 0.441 177 V N 4.236 124.165 119.914 0.025 0.000 2.435 177 V HA 0.736 4.855 4.120 -0.001 0.000 0.290 177 V C 0.434 176.540 176.094 0.021 0.000 1.030 177 V CA -0.645 61.667 62.300 0.021 0.000 0.881 177 V CB 1.595 33.428 31.823 0.017 0.000 0.983 177 V HN 1.128 nan 8.190 nan 0.000 0.445 178 T N 0.991 115.558 114.554 0.021 0.000 2.906 178 T HA 0.814 5.163 4.350 -0.001 0.000 0.295 178 T C -0.336 174.377 174.700 0.022 0.000 1.075 178 T CA -0.559 61.553 62.100 0.021 0.000 1.005 178 T CB 2.040 70.921 68.868 0.021 0.000 1.136 178 T HN 0.778 nan 8.240 nan 0.000 0.498 179 S N -0.234 115.482 115.700 0.026 0.000 2.715 179 S HA 1.037 5.506 4.470 -0.001 0.000 0.307 179 S C 0.141 174.770 174.600 0.048 0.000 1.119 179 S CA -0.272 57.952 58.200 0.040 0.000 0.937 179 S CB 1.569 64.792 63.200 0.040 0.000 1.150 179 S HN 1.826 nan 8.310 nan 0.000 0.521 180 G N -0.196 108.652 108.800 0.079 0.000 2.364 180 G HA2 0.491 4.450 3.960 -0.001 0.000 0.286 180 G HA3 0.491 4.450 3.960 -0.001 0.000 0.286 180 G C -1.484 173.470 174.900 0.089 0.000 1.241 180 G CA -0.292 44.851 45.100 0.070 0.000 0.887 180 G HN 1.555 nan 8.290 nan 0.000 0.484 181 I N -2.245 118.328 120.570 0.005 0.000 3.145 181 I HA 0.801 4.970 4.170 -0.001 0.000 0.313 181 I C -0.539 175.539 176.117 -0.065 0.000 1.122 181 I CA -1.437 59.820 61.300 -0.072 0.000 0.987 181 I CB 2.085 39.971 38.000 -0.190 0.000 1.236 181 I HN 0.334 nan 8.210 nan 0.000 0.453 182 V N 3.495 123.363 119.914 -0.077 0.000 2.403 182 V HA 0.049 4.168 4.120 -0.001 0.000 0.265 182 V C 1.180 177.243 176.094 -0.052 0.000 1.034 182 V CA 0.425 62.696 62.300 -0.048 0.000 1.036 182 V CB 0.180 31.983 31.823 -0.034 0.000 1.032 182 V HN 0.917 nan 8.190 nan 0.000 0.478 183 S N 3.306 118.978 115.700 -0.047 0.000 2.371 183 S HA 0.277 4.747 4.470 -0.001 0.000 0.224 183 S C 0.743 175.336 174.600 -0.012 0.000 1.029 183 S CA 1.041 59.216 58.200 -0.042 0.000 0.978 183 S CB 0.157 63.320 63.200 -0.062 0.000 0.833 183 S HN 1.018 nan 8.310 nan 0.000 0.466 184 A N -0.276 122.551 122.820 0.012 0.000 2.586 184 A HA 0.741 5.060 4.320 -0.001 0.000 0.290 184 A C -1.892 175.735 177.584 0.073 0.000 1.086 184 A CA -0.755 51.309 52.037 0.044 0.000 0.665 184 A CB 0.638 19.679 19.000 0.067 0.000 1.279 184 A HN 0.187 nan 8.150 nan 0.000 0.423 185 L N -0.201 121.068 121.223 0.076 0.000 2.333 185 L HA 0.686 5.025 4.340 -0.001 0.000 0.263 185 L C 1.253 178.179 176.870 0.094 0.000 1.014 185 L CA -0.064 54.828 54.840 0.087 0.000 0.820 185 L CB 2.056 44.148 42.059 0.055 0.000 1.352 185 L HN 1.800 nan 8.230 nan 0.000 0.421 186 G N 0.760 109.617 108.800 0.095 0.000 2.179 186 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.257 186 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.257 186 G C 0.260 175.210 174.900 0.084 0.000 1.010 186 G CA -0.179 44.961 45.100 0.067 0.000 0.736 186 G HN 0.397 nan 8.290 nan 0.000 0.513 187 R N 0.490 121.085 120.500 0.159 0.000 2.537 187 R HA 0.529 4.868 4.340 -0.001 0.000 0.280 187 R C 0.604 176.980 176.300 0.126 0.000 1.058 187 R CA 0.907 57.113 56.100 0.177 0.000 1.057 187 R CB 0.990 31.481 30.300 0.319 0.000 0.973 187 R HN 0.970 nan 8.270 nan 0.000 0.438 188 S N -1.022 114.709 115.700 0.051 0.000 2.587 188 S HA 0.667 5.136 4.470 -0.001 0.000 0.269 188 S C 0.350 174.940 174.600 -0.017 0.000 1.154 188 S CA -0.171 58.025 58.200 -0.007 0.000 0.824 188 S CB 2.131 65.295 63.200 -0.059 0.000 1.118 188 S HN 0.709 nan 8.310 nan 0.000 0.462 189 G N -0.102 108.679 108.800 -0.031 0.000 2.318 189 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.172 189 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.172 189 G C 0.585 175.460 174.900 -0.042 0.000 1.002 189 G CA -0.016 45.065 45.100 -0.032 0.000 0.697 189 G HN 0.812 nan 8.290 nan 0.000 0.483 190 L N -0.214 120.979 121.223 -0.049 0.000 2.131 190 L HA 0.152 4.491 4.340 -0.001 0.000 0.210 190 L C 0.976 177.827 176.870 -0.033 0.000 1.092 190 L CA 1.346 56.149 54.840 -0.062 0.000 0.759 190 L CB -0.163 41.843 42.059 -0.089 0.000 0.903 190 L HN 0.276 nan 8.230 nan 0.000 0.435 191 N N -0.784 117.904 118.700 -0.020 0.000 2.629 191 N HA 0.284 5.023 4.740 -0.001 0.000 0.277 191 N C 0.266 175.744 175.510 -0.053 0.000 1.188 191 N CA 0.215 53.246 53.050 -0.031 0.000 0.835 191 N CB 1.713 40.188 38.487 -0.020 0.000 1.420 191 N HN -0.010 nan 8.380 nan 0.000 0.542 192 A N 2.539 125.327 122.820 -0.053 0.000 2.076 192 A HA -0.169 4.150 4.320 -0.001 0.000 0.220 192 A C 1.527 179.051 177.584 -0.100 0.000 1.160 192 A CA 1.749 53.748 52.037 -0.063 0.000 0.653 192 A CB -0.279 18.695 19.000 -0.043 0.000 0.801 192 A HN 0.822 nan 8.150 nan 0.000 0.455 193 E N -0.581 119.557 120.200 -0.103 0.000 2.385 193 E HA 0.003 4.352 4.350 -0.001 0.000 0.194 193 E C -0.123 176.338 176.600 -0.232 0.000 1.013 193 E CA -0.164 56.150 56.400 -0.143 0.000 0.866 193 E CB -0.163 29.485 29.700 -0.088 0.000 0.832 193 E HN 0.414 nan 8.360 nan 0.000 0.500 194 N N 0.906 119.496 118.700 -0.183 0.000 2.515 194 N HA 0.113 4.853 4.740 -0.001 0.000 0.279 194 N C -1.200 174.143 175.510 -0.279 0.000 1.164 194 N CA -0.334 52.611 53.050 -0.175 0.000 0.982 194 N CB 0.442 38.899 38.487 -0.050 0.000 1.170 194 N HN 0.098 nan 8.380 nan 0.000 0.474 195 Y N 0.554 120.798 120.300 -0.093 0.000 2.585 195 Y HA 0.124 4.673 4.550 -0.001 0.000 0.354 195 Y C 0.535 176.293 175.900 -0.237 0.000 1.024 195 Y CA -0.332 57.687 58.100 -0.135 0.000 1.321 195 Y CB -0.089 38.307 38.460 -0.107 0.000 1.151 195 Y HN 0.340 nan 8.280 nan 0.000 0.525 196 E N 1.156 121.222 120.200 -0.224 0.000 2.218 196 E HA 0.314 4.663 4.350 -0.001 0.000 0.263 196 E C -1.038 175.287 176.600 -0.459 0.000 0.879 196 E CA -0.950 55.101 56.400 -0.582 0.000 0.762 196 E CB 1.544 30.791 29.700 -0.755 0.000 1.166 196 E HN 0.357 nan 8.360 nan 0.000 0.415 197 N N 3.486 121.908 118.700 -0.464 0.000 2.571 197 N HA 0.167 4.907 4.740 -0.001 0.000 0.298 197 N C -1.388 174.067 175.510 -0.091 0.000 1.671 197 N CA -0.566 52.364 53.050 -0.200 0.000 0.900 197 N CB 0.052 38.477 38.487 -0.104 0.000 1.365 197 N HN 0.307 nan 8.380 nan 0.000 0.493 198 F N 0.745 120.728 119.950 0.055 0.000 2.626 198 F HA 0.096 4.622 4.527 -0.001 0.000 0.354 198 F C 1.294 177.176 175.800 0.137 0.000 1.168 198 F CA 0.178 58.248 58.000 0.116 0.000 1.368 198 F CB 0.331 39.435 39.000 0.174 0.000 1.092 198 F HN 0.011 nan 8.300 nan 0.000 0.612 199 I N 1.541 122.338 120.570 0.379 0.000 2.428 199 I HA 0.265 4.434 4.170 -0.001 0.000 0.296 199 I C -0.206 176.038 176.117 0.212 0.000 0.985 199 I CA -0.725 60.710 61.300 0.226 0.000 1.260 199 I CB 1.482 39.566 38.000 0.139 0.000 1.389 199 I HN 0.507 nan 8.210 nan 0.000 0.484 200 Q N 3.975 123.846 119.800 0.118 0.000 2.282 200 Q HA 0.514 4.854 4.340 -0.001 0.000 0.260 200 Q C -0.936 175.004 176.000 -0.099 0.000 0.964 200 Q CA -0.387 55.380 55.803 -0.059 0.000 0.880 200 Q CB 1.972 30.695 28.738 -0.024 0.000 1.286 200 Q HN 0.714 nan 8.270 nan 0.000 0.445 201 T N 1.109 115.553 114.554 -0.183 0.000 2.916 201 T HA 0.198 4.548 4.350 -0.001 0.000 0.305 201 T C -0.486 174.128 174.700 -0.143 0.000 1.119 201 T CA -0.601 61.427 62.100 -0.120 0.000 1.008 201 T CB 1.005 69.831 68.868 -0.071 0.000 1.129 201 T HN 0.774 nan 8.240 nan 0.000 0.480 202 D N 1.889 122.235 120.400 -0.091 0.000 2.328 202 D HA 0.245 4.884 4.640 -0.001 0.000 0.226 202 D C 0.841 177.111 176.300 -0.049 0.000 1.066 202 D CA -0.243 53.711 54.000 -0.076 0.000 0.861 202 D CB -0.326 40.444 40.800 -0.050 0.000 0.912 202 D HN 0.615 nan 8.370 nan 0.000 0.521 203 A N 0.588 123.382 122.820 -0.043 0.000 2.477 203 A HA 0.490 4.810 4.320 -0.001 0.000 0.246 203 A C 0.750 178.318 177.584 -0.026 0.000 1.078 203 A CA -0.042 51.983 52.037 -0.019 0.000 0.770 203 A CB 0.068 19.064 19.000 -0.007 0.000 1.011 203 A HN 0.385 nan 8.150 nan 0.000 0.494 204 A N 2.898 125.714 122.820 -0.007 0.000 2.537 204 A HA 0.465 4.784 4.320 -0.001 0.000 0.260 204 A C 0.002 177.586 177.584 -0.001 0.000 1.082 204 A CA 0.479 52.517 52.037 0.001 0.000 0.765 204 A CB -0.635 18.377 19.000 0.021 0.000 1.019 204 A HN 0.720 nan 8.150 nan 0.000 0.507 205 I N 3.794 124.356 120.570 -0.013 0.000 2.534 205 I HA 0.348 4.517 4.170 -0.001 0.000 0.288 205 I C -0.435 175.668 176.117 -0.023 0.000 1.077 205 I CA -0.557 60.730 61.300 -0.022 0.000 1.051 205 I CB 2.048 40.022 38.000 -0.044 0.000 1.234 205 I HN 0.704 nan 8.210 nan 0.000 0.425 206 N N 4.018 122.690 118.700 -0.046 0.000 3.102 206 N HA 0.460 5.199 4.740 -0.001 0.000 0.299 206 N C -0.715 174.645 175.510 -0.251 0.000 1.482 206 N CA -1.050 51.933 53.050 -0.112 0.000 0.785 206 N CB 1.429 39.889 38.487 -0.044 0.000 1.680 206 N HN 0.408 nan 8.380 nan 0.000 0.594 207 R N 0.093 120.336 120.500 -0.429 0.000 2.488 207 R HA 0.150 4.490 4.340 -0.001 0.000 0.317 207 R C 1.017 177.054 176.300 -0.438 0.000 0.941 207 R CA 1.560 57.409 56.100 -0.418 0.000 1.076 207 R CB -0.444 29.571 30.300 -0.475 0.000 0.917 207 R HN 0.919 nan 8.270 nan 0.000 0.407 208 G N 2.713 111.392 108.800 -0.200 0.000 2.481 208 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.200 208 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.200 208 G C 0.734 175.593 174.900 -0.068 0.000 1.012 208 G CA 0.023 45.047 45.100 -0.128 0.000 0.676 208 G HN 0.621 nan 8.290 nan 0.000 0.488 209 N N 1.630 120.287 118.700 -0.071 0.000 2.519 209 N HA 0.367 5.107 4.740 -0.001 0.000 0.186 209 N C 1.312 176.819 175.510 -0.005 0.000 1.062 209 N CA 0.708 53.741 53.050 -0.029 0.000 0.910 209 N CB -0.005 38.465 38.487 -0.028 0.000 0.958 209 N HN 0.861 nan 8.380 nan 0.000 0.445 210 A N 0.046 122.869 122.820 0.005 0.000 2.546 210 A HA 0.407 4.726 4.320 -0.001 0.000 0.243 210 A C 1.564 179.140 177.584 -0.014 0.000 1.063 210 A CA 0.582 52.638 52.037 0.032 0.000 0.757 210 A CB -0.460 18.592 19.000 0.086 0.000 0.991 210 A HN 0.430 nan 8.150 nan 0.000 0.503 211 G N 1.695 110.496 108.800 0.002 0.000 2.199 211 G HA2 -0.046 3.914 3.960 -0.001 0.000 0.254 211 G HA3 -0.046 3.914 3.960 -0.001 0.000 0.254 211 G C 1.079 175.985 174.900 0.009 0.000 0.982 211 G CA 0.612 45.708 45.100 -0.007 0.000 0.632 211 G HN 2.001 nan 8.290 nan 0.000 0.529 212 G N 0.099 108.906 108.800 0.013 0.000 2.712 212 G HA2 0.608 4.567 3.960 -0.001 0.000 0.258 212 G HA3 0.608 4.567 3.960 -0.001 0.000 0.258 212 G C 0.425 175.338 174.900 0.022 0.000 1.241 212 G CA 0.604 45.712 45.100 0.014 0.000 0.923 212 G HN 1.615 nan 8.290 nan 0.000 0.548 213 A N -0.788 122.045 122.820 0.021 0.000 2.305 213 A HA 0.633 4.953 4.320 -0.001 0.000 0.322 213 A C -0.773 176.827 177.584 0.026 0.000 1.187 213 A CA -0.497 51.554 52.037 0.024 0.000 0.825 213 A CB 1.456 20.468 19.000 0.020 0.000 1.164 213 A HN 0.861 nan 8.150 nan 0.000 0.498 214 L N 3.926 125.168 121.223 0.032 0.000 2.316 214 L HA 0.657 4.996 4.340 -0.001 0.000 0.280 214 L C -0.298 176.592 176.870 0.033 0.000 1.006 214 L CA -0.341 54.518 54.840 0.032 0.000 0.836 214 L CB 1.528 43.609 42.059 0.036 0.000 1.221 214 L HN 0.769 nan 8.230 nan 0.000 0.418 215 V N 2.312 122.245 119.914 0.032 0.000 3.046 215 V HA 0.772 4.891 4.120 -0.001 0.000 0.316 215 V C -0.320 175.798 176.094 0.039 0.000 1.104 215 V CA -0.729 61.590 62.300 0.032 0.000 1.006 215 V CB 1.825 33.664 31.823 0.026 0.000 1.058 215 V HN 0.881 nan 8.190 nan 0.000 0.440 216 N N 1.440 120.164 118.700 0.040 0.000 2.476 216 N HA 0.358 5.097 4.740 -0.001 0.000 0.287 216 N C 0.664 176.201 175.510 0.047 0.000 1.262 216 N CA -0.742 52.339 53.050 0.052 0.000 0.980 216 N CB 0.254 38.770 38.487 0.048 0.000 1.163 216 N HN 0.691 nan 8.380 nan 0.000 0.592 217 L N -1.146 120.110 121.223 0.055 0.000 2.450 217 L HA -0.025 4.315 4.340 -0.001 0.000 0.224 217 L C 0.723 177.605 176.870 0.020 0.000 1.149 217 L CA 0.815 55.676 54.840 0.034 0.000 0.816 217 L CB -0.569 41.509 42.059 0.033 0.000 0.932 217 L HN 0.491 nan 8.230 nan 0.000 0.449 218 N N 0.197 118.911 118.700 0.024 0.000 2.322 218 N HA 0.077 4.816 4.740 -0.001 0.000 0.194 218 N C 1.301 176.820 175.510 0.015 0.000 1.126 218 N CA 0.844 53.904 53.050 0.017 0.000 0.845 218 N CB 0.794 39.292 38.487 0.017 0.000 0.976 218 N HN 0.308 nan 8.380 nan 0.000 0.475 219 G N 0.861 109.671 108.800 0.017 0.000 2.147 219 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.244 219 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.244 219 G C -0.278 174.632 174.900 0.016 0.000 1.005 219 G CA -0.053 45.056 45.100 0.015 0.000 0.713 219 G HN 0.407 nan 8.290 nan 0.000 0.515 220 E N -0.633 119.579 120.200 0.019 0.000 2.216 220 E HA 0.516 4.865 4.350 -0.001 0.000 0.279 220 E C 0.230 176.842 176.600 0.021 0.000 0.997 220 E CA -1.045 55.366 56.400 0.018 0.000 0.817 220 E CB 1.691 31.402 29.700 0.018 0.000 1.096 220 E HN 0.201 nan 8.360 nan 0.000 0.393 221 L N 5.048 126.283 121.223 0.020 0.000 2.477 221 L HA 0.053 4.392 4.340 -0.001 0.000 0.272 221 L C 0.477 177.363 176.870 0.026 0.000 1.157 221 L CA 0.759 55.613 54.840 0.023 0.000 0.889 221 L CB 0.195 42.267 42.059 0.021 0.000 1.158 221 L HN 0.669 nan 8.230 nan 0.000 0.473 222 I N 1.577 122.166 120.570 0.032 0.000 3.939 222 I HA 0.596 4.766 4.170 -0.001 0.000 0.313 222 I C 0.738 176.881 176.117 0.045 0.000 1.274 222 I CA 0.303 61.624 61.300 0.035 0.000 1.301 222 I CB 0.184 38.205 38.000 0.036 0.000 1.105 222 I HN 0.617 nan 8.210 nan 0.000 0.427 223 G N 1.497 110.327 108.800 0.050 0.000 2.523 223 G HA2 0.503 4.462 3.960 -0.001 0.000 0.291 223 G HA3 0.503 4.462 3.960 -0.001 0.000 0.291 223 G C -1.721 173.220 174.900 0.068 0.000 1.450 223 G CA -0.491 44.650 45.100 0.068 0.000 0.790 223 G HN -0.017 nan 8.290 nan 0.000 0.496 224 I N 2.109 122.732 120.570 0.089 0.000 2.359 224 I HA 0.250 4.419 4.170 -0.001 0.000 0.284 224 I C -0.434 175.746 176.117 0.104 0.000 1.018 224 I CA -1.344 60.005 61.300 0.083 0.000 1.173 224 I CB 0.896 38.944 38.000 0.079 0.000 1.326 224 I HN 0.325 nan 8.210 nan 0.000 0.462 225 N N 5.068 123.811 118.700 0.072 0.000 2.365 225 N HA 0.014 4.753 4.740 -0.001 0.000 0.265 225 N C 0.869 176.429 175.510 0.084 0.000 1.288 225 N CA 0.407 53.492 53.050 0.059 0.000 0.869 225 N CB 0.911 39.413 38.487 0.027 0.000 1.071 225 N HN 0.547 nan 8.380 nan 0.000 0.480 226 T N -0.068 114.536 114.554 0.084 0.000 3.174 226 T HA 0.383 4.732 4.350 -0.001 0.000 0.252 226 T C 0.413 175.150 174.700 0.063 0.000 0.984 226 T CA 0.415 62.599 62.100 0.139 0.000 1.113 226 T CB 0.410 69.406 68.868 0.213 0.000 1.088 226 T HN 0.635 nan 8.240 nan 0.000 0.442 227 A N 1.111 123.896 122.820 -0.058 0.000 2.594 227 A HA 0.853 5.172 4.320 -0.001 0.000 0.291 227 A C -1.613 176.005 177.584 0.056 0.000 1.105 227 A CA -0.973 51.035 52.037 -0.049 0.000 0.694 227 A CB 1.051 19.970 19.000 -0.135 0.000 1.291 227 A HN 0.517 nan 8.150 nan 0.000 0.410 228 I N -1.727 118.877 120.570 0.057 0.000 3.002 228 I HA 0.813 4.982 4.170 -0.001 0.000 0.310 228 I C -1.428 174.764 176.117 0.125 0.000 1.087 228 I CA -1.157 60.178 61.300 0.058 0.000 1.017 228 I CB 2.004 39.990 38.000 -0.024 0.000 1.226 228 I HN 0.529 nan 8.210 nan 0.000 0.443 229 L N 4.414 125.713 121.223 0.127 0.000 2.287 229 L HA 0.813 5.152 4.340 -0.001 0.000 0.280 229 L C -0.537 176.362 176.870 0.049 0.000 1.055 229 L CA -0.228 54.690 54.840 0.130 0.000 0.863 229 L CB 0.244 42.426 42.059 0.204 0.000 1.245 229 L HN 0.826 nan 8.230 nan 0.000 0.432 230 A N 5.454 128.296 122.820 0.036 0.000 2.402 230 A HA 0.754 5.074 4.320 -0.001 0.000 0.291 230 A C -2.191 175.407 177.584 0.023 0.000 1.051 230 A CA -0.817 51.235 52.037 0.025 0.000 0.716 230 A CB 1.107 20.120 19.000 0.023 0.000 1.223 230 A HN 0.599 nan 8.150 nan 0.000 0.425 231 P HA 0.029 nan 4.420 nan 0.000 0.236 231 P C 0.257 177.568 177.300 0.019 0.000 1.177 231 P CA 1.145 64.256 63.100 0.018 0.000 0.773 231 P CB 0.359 32.069 31.700 0.016 0.000 0.878 232 D N -2.687 117.727 120.400 0.024 0.000 2.513 232 D HA 0.145 4.784 4.640 -0.001 0.000 0.222 232 D C 1.126 177.452 176.300 0.043 0.000 1.210 232 D CA 0.155 54.173 54.000 0.029 0.000 0.825 232 D CB -0.287 40.529 40.800 0.027 0.000 1.037 232 D HN 0.112 nan 8.370 nan 0.000 0.506 233 G N 0.022 108.848 108.800 0.042 0.000 2.155 233 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.257 233 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.257 233 G C 0.494 175.448 174.900 0.090 0.000 0.983 233 G CA 0.047 45.181 45.100 0.057 0.000 0.676 233 G HN 0.838 nan 8.290 nan 0.000 0.528 234 G N -0.606 108.240 108.800 0.078 0.000 2.617 234 G HA2 0.564 4.523 3.960 -0.001 0.000 0.306 234 G HA3 0.564 4.523 3.960 -0.001 0.000 0.306 234 G C -0.350 174.585 174.900 0.058 0.000 1.360 234 G CA -0.037 45.122 45.100 0.099 0.000 0.983 234 G HN 0.650 nan 8.290 nan 0.000 0.496 235 N N 0.474 119.208 118.700 0.057 0.000 2.293 235 N HA 0.043 4.783 4.740 -0.001 0.000 0.253 235 N C 1.141 176.658 175.510 0.012 0.000 1.248 235 N CA 0.453 53.515 53.050 0.020 0.000 0.845 235 N CB 0.269 38.766 38.487 0.017 0.000 1.073 235 N HN 0.521 nan 8.380 nan 0.000 0.464 236 I N -0.275 120.290 120.570 -0.008 0.000 3.817 236 I HA 0.500 4.669 4.170 -0.001 0.000 0.325 236 I C 0.879 176.980 176.117 -0.027 0.000 1.550 236 I CA -0.336 60.959 61.300 -0.009 0.000 1.100 236 I CB 0.188 38.187 38.000 -0.003 0.000 1.216 236 I HN 0.685 nan 8.210 nan 0.000 0.481 237 G N 2.241 111.014 108.800 -0.045 0.000 2.144 237 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.218 237 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.218 237 G C -0.152 174.678 174.900 -0.116 0.000 0.988 237 G CA -0.009 45.053 45.100 -0.063 0.000 0.659 237 G HN 0.431 nan 8.290 nan 0.000 0.522 238 I N 1.500 121.977 120.570 -0.155 0.000 2.495 238 I HA 0.569 4.738 4.170 -0.001 0.000 0.277 238 I C 0.637 176.475 176.117 -0.465 0.000 1.045 238 I CA -0.433 60.687 61.300 -0.299 0.000 1.135 238 I CB 1.384 39.260 38.000 -0.207 0.000 1.241 238 I HN 0.175 nan 8.210 nan 0.000 0.469 239 G N 4.958 113.415 108.800 -0.573 0.000 2.498 239 G HA2 0.806 4.765 3.960 -0.001 0.000 0.312 239 G HA3 0.806 4.765 3.960 -0.001 0.000 0.312 239 G C -1.363 173.042 174.900 -0.825 0.000 1.230 239 G CA -0.396 44.375 45.100 -0.548 0.000 0.968 239 G HN 0.290 nan 8.290 nan 0.000 0.481 240 F N 0.169 119.994 119.950 -0.209 0.000 2.540 240 F HA 0.733 5.259 4.527 -0.001 0.000 0.317 240 F C 0.414 176.080 175.800 -0.224 0.000 1.104 240 F CA -0.748 57.065 58.000 -0.312 0.000 0.913 240 F CB 2.803 41.319 39.000 -0.808 0.000 1.170 240 F HN 0.680 nan 8.300 nan 0.000 0.450 241 A N 3.058 125.981 122.820 0.171 0.000 2.435 241 A HA 0.812 5.131 4.320 -0.001 0.000 0.304 241 A C -0.947 176.875 177.584 0.397 0.000 1.064 241 A CA -0.747 51.423 52.037 0.221 0.000 0.727 241 A CB 1.038 20.112 19.000 0.123 0.000 1.284 241 A HN 0.737 nan 8.150 nan 0.000 0.415 242 I N 2.658 123.438 120.570 0.350 0.000 2.452 242 I HA 0.210 4.380 4.170 -0.001 0.000 0.287 242 I C -2.058 174.144 176.117 0.142 0.000 1.079 242 I CA -1.640 59.814 61.300 0.256 0.000 1.387 242 I CB 1.081 39.194 38.000 0.189 0.000 1.404 242 I HN 0.377 nan 8.210 nan 0.000 0.522 243 P HA -0.060 nan 4.420 nan 0.000 0.266 243 P C 0.695 178.021 177.300 0.043 0.000 1.186 243 P CA 0.150 63.289 63.100 0.064 0.000 0.767 243 P CB 0.559 32.282 31.700 0.039 0.000 0.820 244 S N 1.938 117.659 115.700 0.036 0.000 2.368 244 S HA -0.220 4.250 4.470 -0.001 0.000 0.225 244 S C 1.508 176.114 174.600 0.010 0.000 1.030 244 S CA 1.554 59.769 58.200 0.024 0.000 0.999 244 S CB -1.115 62.098 63.200 0.022 0.000 0.844 244 S HN 0.348 nan 8.310 nan 0.000 0.459 245 N N 1.935 120.638 118.700 0.006 0.000 2.104 245 N HA 0.026 4.765 4.740 -0.001 0.000 0.190 245 N C 1.753 177.254 175.510 -0.016 0.000 1.024 245 N CA 1.696 54.743 53.050 -0.006 0.000 0.853 245 N CB -0.611 37.872 38.487 -0.007 0.000 1.008 245 N HN 0.485 nan 8.380 nan 0.000 0.424 246 M N -0.092 119.498 119.600 -0.016 0.000 2.117 246 M HA -0.118 4.362 4.480 -0.001 0.000 0.262 246 M C 1.909 178.193 176.300 -0.026 0.000 1.065 246 M CA 1.104 56.386 55.300 -0.030 0.000 1.114 246 M CB -0.219 32.363 32.600 -0.031 0.000 1.361 246 M HN -0.051 nan 8.290 nan 0.000 0.408 247 V N 0.345 120.254 119.914 -0.009 0.000 2.343 247 V HA -0.286 3.834 4.120 -0.001 0.000 0.247 247 V C 2.297 178.378 176.094 -0.022 0.000 1.051 247 V CA 1.836 64.131 62.300 -0.008 0.000 1.036 247 V CB -0.814 31.014 31.823 0.008 0.000 0.654 247 V HN 0.463 nan 8.190 nan 0.000 0.451 248 K N 0.320 120.709 120.400 -0.018 0.000 2.044 248 K HA -0.266 4.053 4.320 -0.001 0.000 0.210 248 K C 2.071 178.650 176.600 -0.034 0.000 1.049 248 K CA 2.174 58.447 56.287 -0.024 0.000 0.927 248 K CB -0.186 32.304 32.500 -0.017 0.000 0.713 248 K HN 0.461 nan 8.250 nan 0.000 0.443 249 N N 0.705 119.384 118.700 -0.035 0.000 2.106 249 N HA -0.127 4.612 4.740 -0.001 0.000 0.188 249 N C 1.896 177.380 175.510 -0.044 0.000 1.029 249 N CA 1.114 54.140 53.050 -0.039 0.000 0.848 249 N CB -0.307 38.151 38.487 -0.048 0.000 1.007 249 N HN 0.183 nan 8.380 nan 0.000 0.423 250 L N 0.668 121.861 121.223 -0.050 0.000 2.027 250 L HA -0.140 4.199 4.340 -0.001 0.000 0.206 250 L C 2.529 179.367 176.870 -0.054 0.000 1.074 250 L CA 1.639 56.448 54.840 -0.051 0.000 0.745 250 L CB -1.116 40.913 42.059 -0.049 0.000 0.898 250 L HN 0.332 nan 8.230 nan 0.000 0.433 251 T N -2.799 111.716 114.554 -0.066 0.000 2.708 251 T HA -0.193 4.156 4.350 -0.001 0.000 0.266 251 T C 2.084 176.700 174.700 -0.141 0.000 1.037 251 T CA 1.367 63.403 62.100 -0.106 0.000 1.146 251 T CB -0.792 68.012 68.868 -0.107 0.000 0.865 251 T HN 0.442 nan 8.240 nan 0.000 0.435 252 S N 1.962 117.596 115.700 -0.109 0.000 2.402 252 S HA -0.273 4.196 4.470 -0.001 0.000 0.233 252 S C 2.208 176.731 174.600 -0.127 0.000 1.030 252 S CA 1.327 59.456 58.200 -0.118 0.000 1.003 252 S CB -0.785 62.372 63.200 -0.072 0.000 0.813 252 S HN 0.710 nan 8.310 nan 0.000 0.477 253 Q N 0.674 120.442 119.800 -0.054 0.000 2.020 253 Q HA 0.095 4.434 4.340 -0.001 0.000 0.198 253 Q C 2.456 178.441 176.000 -0.026 0.000 0.974 253 Q CA 1.501 57.332 55.803 0.046 0.000 0.829 253 Q CB -0.359 28.472 28.738 0.156 0.000 0.894 253 Q HN 0.599 nan 8.270 nan 0.000 0.433 254 M N 0.347 119.914 119.600 -0.055 0.000 2.202 254 M HA -0.170 4.309 4.480 -0.001 0.000 0.262 254 M C 2.192 178.392 176.300 -0.167 0.000 1.063 254 M CA 1.041 56.293 55.300 -0.079 0.000 1.097 254 M CB -0.351 32.193 32.600 -0.093 0.000 1.382 254 M HN 0.062 nan 8.290 nan 0.000 0.413 255 V N 0.386 120.139 119.914 -0.268 0.000 2.427 255 V HA -0.226 3.893 4.120 -0.001 0.000 0.248 255 V C 1.967 177.911 176.094 -0.250 0.000 1.051 255 V CA 1.879 63.974 62.300 -0.342 0.000 1.048 255 V CB -0.646 30.930 31.823 -0.411 0.000 0.666 255 V HN 0.509 nan 8.190 nan 0.000 0.456 256 E N -1.396 118.584 120.200 -0.366 0.000 2.127 256 E HA -0.030 4.319 4.350 -0.001 0.000 0.191 256 E C 1.851 178.161 176.600 -0.483 0.000 0.964 256 E CA 0.927 57.006 56.400 -0.536 0.000 0.832 256 E CB 0.040 29.169 29.700 -0.951 0.000 0.790 256 E HN 0.714 nan 8.360 nan 0.000 0.465 257 Y N -0.964 119.308 120.300 -0.046 0.000 2.498 257 Y HA 0.331 4.880 4.550 -0.001 0.000 0.259 257 Y C 1.736 177.613 175.900 -0.039 0.000 1.086 257 Y CA 0.294 58.370 58.100 -0.039 0.000 1.287 257 Y CB 0.767 39.202 38.460 -0.042 0.000 1.146 257 Y HN 0.132 nan 8.280 nan 0.000 0.523 258 G N 0.498 109.335 108.800 0.061 0.000 2.205 258 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.261 258 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.261 258 G C 0.195 175.116 174.900 0.035 0.000 0.980 258 G CA 0.606 45.722 45.100 0.027 0.000 0.632 258 G HN 0.522 nan 8.290 nan 0.000 0.533 259 Q N -1.530 118.315 119.800 0.075 0.000 2.814 259 Q HA 0.714 5.053 4.340 -0.001 0.000 0.322 259 Q C -0.594 175.442 176.000 0.060 0.000 0.888 259 Q CA -0.614 55.214 55.803 0.042 0.000 0.768 259 Q CB 1.866 30.613 28.738 0.015 0.000 1.443 259 Q HN 1.124 nan 8.270 nan 0.000 0.497 260 V N -2.489 117.428 119.914 0.005 0.000 2.398 260 V HA 0.832 4.952 4.120 -0.001 0.000 0.286 260 V C -0.222 175.824 176.094 -0.080 0.000 1.026 260 V CA -0.303 61.984 62.300 -0.021 0.000 0.868 260 V CB 0.255 32.047 31.823 -0.051 0.000 0.982 260 V HN 0.918 nan 8.190 nan 0.000 0.443 261 K N 3.244 123.562 120.400 -0.137 0.000 2.228 261 K HA 0.436 4.755 4.320 -0.001 0.000 0.284 261 K C 0.132 176.652 176.600 -0.134 0.000 1.088 261 K CA -0.417 55.760 56.287 -0.183 0.000 0.941 261 K CB 0.084 32.398 32.500 -0.309 0.000 1.158 261 K HN 0.875 nan 8.250 nan 0.000 0.438 262 R N 1.609 122.043 120.500 -0.110 0.000 2.316 262 R HA 0.460 4.800 4.340 -0.001 0.000 0.314 262 R C 0.619 176.869 176.300 -0.083 0.000 1.069 262 R CA 0.851 56.888 56.100 -0.105 0.000 0.959 262 R CB 0.810 31.063 30.300 -0.078 0.000 0.987 262 R HN 0.781 nan 8.270 nan 0.000 0.446 263 G N 2.393 111.141 108.800 -0.087 0.000 2.735 263 G HA2 0.596 4.555 3.960 -0.001 0.000 0.301 263 G HA3 0.596 4.555 3.960 -0.001 0.000 0.301 263 G C -1.301 173.570 174.900 -0.048 0.000 1.279 263 G CA -0.585 44.477 45.100 -0.064 0.000 1.019 263 G HN 0.669 nan 8.290 nan 0.000 0.497 264 E N -1.507 118.672 120.200 -0.036 0.000 2.423 264 E HA 0.330 4.679 4.350 -0.001 0.000 0.280 264 E C -0.752 175.833 176.600 -0.024 0.000 1.030 264 E CA -0.868 55.518 56.400 -0.024 0.000 0.812 264 E CB 1.130 30.827 29.700 -0.005 0.000 1.313 264 E HN 0.161 nan 8.360 nan 0.000 0.456 265 L N 1.050 122.260 121.223 -0.023 0.000 2.375 265 L HA 0.297 4.636 4.340 -0.001 0.000 0.215 265 L C 1.387 178.250 176.870 -0.010 0.000 1.108 265 L CA 1.470 56.298 54.840 -0.021 0.000 0.830 265 L CB -0.272 41.771 42.059 -0.026 0.000 0.959 265 L HN 0.989 nan 8.230 nan 0.000 0.457 266 G N 1.177 109.976 108.800 -0.001 0.000 2.341 266 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.278 266 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.278 266 G C -0.155 174.752 174.900 0.011 0.000 1.111 266 G CA 0.382 45.485 45.100 0.005 0.000 0.982 266 G HN 0.396 nan 8.290 nan 0.000 0.502 267 I N -2.449 118.138 120.570 0.030 0.000 2.686 267 I HA 0.893 5.062 4.170 -0.001 0.000 0.295 267 I C -0.136 176.036 176.117 0.092 0.000 1.114 267 I CA -1.902 59.423 61.300 0.042 0.000 1.038 267 I CB 1.698 39.722 38.000 0.039 0.000 1.238 267 I HN -0.009 nan 8.210 nan 0.000 0.420 268 M N 4.198 123.831 119.600 0.055 0.000 2.423 268 M HA 0.887 5.366 4.480 -0.001 0.000 0.335 268 M C 0.318 176.618 176.300 -0.001 0.000 1.177 268 M CA -0.323 55.008 55.300 0.052 0.000 1.038 268 M CB 0.862 33.462 32.600 0.000 0.000 1.641 268 M HN 1.075 nan 8.290 nan 0.000 0.455 269 G N 0.306 109.030 108.800 -0.126 0.000 2.428 269 G HA2 0.571 4.530 3.960 -0.001 0.000 0.304 269 G HA3 0.571 4.530 3.960 -0.001 0.000 0.304 269 G C -1.688 172.686 174.900 -0.877 0.000 1.303 269 G CA -0.279 44.582 45.100 -0.397 0.000 0.825 269 G HN 0.783 nan 8.290 nan 0.000 0.484 270 T N -0.915 113.159 114.554 -0.799 0.000 2.711 270 T HA 0.492 4.841 4.350 -0.001 0.000 0.302 270 T C -1.548 172.960 174.700 -0.319 0.000 1.373 270 T CA -0.536 61.177 62.100 -0.644 0.000 1.000 270 T CB 1.672 70.393 68.868 -0.244 0.000 1.483 270 T HN 0.439 nan 8.240 nan 0.000 0.499 271 E N 1.766 121.881 120.200 -0.143 0.000 2.415 271 E HA 0.153 4.502 4.350 -0.001 0.000 0.263 271 E C -0.310 176.291 176.600 0.001 0.000 0.995 271 E CA -0.271 56.133 56.400 0.008 0.000 0.915 271 E CB 0.691 30.401 29.700 0.017 0.000 0.951 271 E HN 0.433 nan 8.360 nan 0.000 0.449 272 L N 5.104 126.356 121.223 0.048 0.000 2.334 272 L HA 0.106 4.445 4.340 -0.001 0.000 0.286 272 L C -0.269 176.592 176.870 -0.014 0.000 1.108 272 L CA -0.421 54.423 54.840 0.007 0.000 0.875 272 L CB -0.540 41.560 42.059 0.068 0.000 1.246 272 L HN 0.335 nan 8.230 nan 0.000 0.439 273 N N 1.357 120.027 118.700 -0.050 0.000 2.447 273 N HA 0.223 4.963 4.740 -0.001 0.000 0.271 273 N C 0.838 176.319 175.510 -0.049 0.000 1.226 273 N CA -0.081 52.946 53.050 -0.039 0.000 0.980 273 N CB 0.507 38.969 38.487 -0.041 0.000 1.206 273 N HN 0.328 nan 8.380 nan 0.000 0.558 274 S N -0.760 114.919 115.700 -0.035 0.000 2.368 274 S HA -0.186 4.284 4.470 -0.001 0.000 0.225 274 S C 1.185 175.756 174.600 -0.048 0.000 1.030 274 S CA 1.304 59.484 58.200 -0.034 0.000 0.999 274 S CB -0.498 62.688 63.200 -0.022 0.000 0.844 274 S HN 0.599 nan 8.310 nan 0.000 0.459 275 E N 0.601 120.768 120.200 -0.054 0.000 2.038 275 E HA -0.175 4.174 4.350 -0.001 0.000 0.195 275 E C 2.167 178.712 176.600 -0.093 0.000 1.000 275 E CA 1.486 57.848 56.400 -0.064 0.000 0.803 275 E CB -0.398 29.265 29.700 -0.061 0.000 0.750 275 E HN 0.481 nan 8.360 nan 0.000 0.448 276 L N 0.550 121.696 121.223 -0.129 0.000 2.131 276 L HA -0.166 4.174 4.340 -0.001 0.000 0.210 276 L C 2.342 179.093 176.870 -0.198 0.000 1.092 276 L CA 1.016 55.730 54.840 -0.209 0.000 0.759 276 L CB -0.189 41.689 42.059 -0.302 0.000 0.903 276 L HN 0.114 nan 8.230 nan 0.000 0.435 277 A N 0.036 122.778 122.820 -0.129 0.000 1.902 277 A HA -0.249 4.070 4.320 -0.001 0.000 0.217 277 A C 2.248 179.793 177.584 -0.066 0.000 1.181 277 A CA 1.907 53.893 52.037 -0.085 0.000 0.623 277 A CB -0.386 18.585 19.000 -0.047 0.000 0.818 277 A HN 0.430 nan 8.150 nan 0.000 0.443 278 K N -0.264 120.100 120.400 -0.060 0.000 2.032 278 K HA -0.117 4.202 4.320 -0.001 0.000 0.209 278 K C 2.326 178.896 176.600 -0.049 0.000 1.048 278 K CA 1.300 57.560 56.287 -0.045 0.000 0.927 278 K CB -0.379 32.097 32.500 -0.040 0.000 0.712 278 K HN 0.444 nan 8.250 nan 0.000 0.441 279 A N 0.970 123.748 122.820 -0.070 0.000 1.902 279 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 279 A C 1.890 179.440 177.584 -0.057 0.000 1.181 279 A CA 1.410 53.406 52.037 -0.068 0.000 0.623 279 A CB -0.218 18.726 19.000 -0.094 0.000 0.818 279 A HN 0.155 nan 8.150 nan 0.000 0.443 280 M N -0.511 119.043 119.600 -0.076 0.000 2.505 280 M HA 0.110 4.590 4.480 -0.001 0.000 0.230 280 M C -0.150 176.149 176.300 -0.003 0.000 1.153 280 M CA 0.284 55.564 55.300 -0.034 0.000 0.997 280 M CB -0.428 32.141 32.600 -0.052 0.000 1.606 280 M HN 0.282 nan 8.290 nan 0.000 0.481 281 K N 0.059 120.451 120.400 -0.014 0.000 3.035 281 K HA -0.131 4.188 4.320 -0.001 0.000 0.262 281 K C -0.550 176.053 176.600 0.006 0.000 1.024 281 K CA 0.246 56.531 56.287 -0.003 0.000 0.748 281 K CB -2.723 29.780 32.500 0.005 0.000 1.247 281 K HN 0.237 nan 8.250 nan 0.000 0.482 282 V N 0.499 120.414 119.914 0.002 0.000 2.532 282 V HA 0.142 4.261 4.120 -0.001 0.000 0.295 282 V C 1.655 177.754 176.094 0.008 0.000 1.041 282 V CA -0.552 61.757 62.300 0.015 0.000 0.926 282 V CB 1.882 33.721 31.823 0.028 0.000 0.992 282 V HN 0.094 nan 8.190 nan 0.000 0.457 283 D N 2.216 122.625 120.400 0.015 0.000 2.085 283 D HA 0.038 4.677 4.640 -0.001 0.000 0.199 283 D C 1.161 177.468 176.300 0.012 0.000 0.981 283 D CA 1.324 55.331 54.000 0.011 0.000 0.834 283 D CB -0.031 40.778 40.800 0.014 0.000 0.992 283 D HN 0.717 nan 8.370 nan 0.000 0.457 284 A N 0.766 123.598 122.820 0.020 0.000 2.546 284 A HA -0.004 4.315 4.320 -0.001 0.000 0.243 284 A C 0.727 178.321 177.584 0.017 0.000 1.063 284 A CA 0.215 52.266 52.037 0.023 0.000 0.757 284 A CB 0.323 19.344 19.000 0.034 0.000 0.991 284 A HN 0.036 nan 8.150 nan 0.000 0.503 285 Q N 0.285 120.092 119.800 0.013 0.000 2.280 285 Q HA 0.247 4.586 4.340 -0.001 0.000 0.202 285 Q C 0.337 176.345 176.000 0.014 0.000 0.903 285 Q CA 0.712 56.519 55.803 0.006 0.000 0.948 285 Q CB 0.093 28.833 28.738 0.003 0.000 1.058 285 Q HN 0.690 nan 8.270 nan 0.000 0.493 286 R N -1.892 118.624 120.500 0.028 0.000 2.629 286 R HA 0.646 4.985 4.340 -0.001 0.000 0.266 286 R C -0.973 175.364 176.300 0.061 0.000 1.051 286 R CA 0.067 56.192 56.100 0.041 0.000 0.895 286 R CB 1.383 31.705 30.300 0.036 0.000 1.246 286 R HN 0.186 nan 8.270 nan 0.000 0.459 287 G N 0.701 109.553 108.800 0.086 0.000 2.350 287 G HA2 0.361 4.320 3.960 -0.001 0.000 0.282 287 G HA3 0.361 4.320 3.960 -0.001 0.000 0.282 287 G C -1.864 173.145 174.900 0.182 0.000 1.314 287 G CA -0.375 44.792 45.100 0.112 0.000 0.915 287 G HN 0.689 nan 8.290 nan 0.000 0.499 288 A N -0.322 122.628 122.820 0.218 0.000 2.249 288 A HA 0.716 5.035 4.320 -0.001 0.000 0.314 288 A C -0.789 176.982 177.584 0.311 0.000 1.290 288 A CA -0.386 51.877 52.037 0.377 0.000 0.893 288 A CB 0.406 19.641 19.000 0.391 0.000 1.165 288 A HN 1.700 nan 8.150 nan 0.000 0.530 289 F N 4.066 124.075 119.950 0.099 0.000 2.411 289 F HA 0.473 4.998 4.527 -0.002 0.000 0.355 289 F C -0.071 175.735 175.800 0.009 0.000 1.117 289 F CA -0.471 57.542 58.000 0.021 0.000 1.139 289 F CB 1.169 40.146 39.000 -0.038 0.000 1.120 289 F HN 0.300 nan 8.300 nan 0.000 0.493 290 V N 7.065 126.598 119.914 -0.635 0.000 2.387 290 V HA -0.005 4.114 4.120 -0.001 0.000 0.260 290 V C 0.947 176.593 176.094 -0.748 0.000 1.054 290 V CA 0.481 62.490 62.300 -0.486 0.000 0.967 290 V CB 0.432 32.081 31.823 -0.290 0.000 1.036 290 V HN 1.009 nan 8.190 nan 0.000 0.481 291 S N 4.240 119.690 115.700 -0.416 0.000 2.371 291 S HA -0.035 4.434 4.470 -0.001 0.000 0.224 291 S C 0.642 175.144 174.600 -0.162 0.000 1.029 291 S CA 1.340 59.396 58.200 -0.240 0.000 0.978 291 S CB 0.082 63.232 63.200 -0.083 0.000 0.833 291 S HN 0.956 nan 8.310 nan 0.000 0.466 292 Q N -0.477 119.247 119.800 -0.126 0.000 2.666 292 Q HA 0.507 4.846 4.340 -0.001 0.000 0.276 292 Q C -1.304 174.664 176.000 -0.053 0.000 0.952 292 Q CA -1.044 54.712 55.803 -0.078 0.000 0.850 292 Q CB 1.597 30.308 28.738 -0.045 0.000 1.512 292 Q HN 0.159 nan 8.270 nan 0.000 0.395 293 V N -0.406 119.483 119.914 -0.042 0.000 2.459 293 V HA 0.651 4.770 4.120 -0.001 0.000 0.295 293 V C -0.305 175.778 176.094 -0.018 0.000 1.029 293 V CA -0.936 61.348 62.300 -0.027 0.000 0.874 293 V CB 1.066 32.872 31.823 -0.029 0.000 0.985 293 V HN 0.795 nan 8.190 nan 0.000 0.438 294 L N 5.288 126.505 121.223 -0.010 0.000 2.426 294 L HA 0.406 4.745 4.340 -0.001 0.000 0.271 294 L C -2.068 174.796 176.870 -0.010 0.000 1.169 294 L CA -1.452 53.384 54.840 -0.008 0.000 0.836 294 L CB 0.520 42.577 42.059 -0.003 0.000 1.112 294 L HN 0.440 nan 8.230 nan 0.000 0.465 295 P HA 0.079 nan 4.420 nan 0.000 0.269 295 P C -0.308 176.987 177.300 -0.009 0.000 1.209 295 P CA -0.014 63.081 63.100 -0.009 0.000 0.776 295 P CB 0.345 32.041 31.700 -0.008 0.000 0.876 296 N N -1.579 117.115 118.700 -0.010 0.000 2.741 296 N HA -0.137 4.603 4.740 -0.001 0.000 0.251 296 N C -0.336 175.167 175.510 -0.011 0.000 1.112 296 N CA 1.272 54.316 53.050 -0.010 0.000 0.750 296 N CB -1.908 36.573 38.487 -0.009 0.000 1.119 296 N HN 0.591 nan 8.380 nan 0.000 0.561 297 S N -1.825 113.868 115.700 -0.011 0.000 2.608 297 S HA 0.597 5.066 4.470 -0.001 0.000 0.291 297 S C 1.590 176.182 174.600 -0.013 0.000 1.146 297 S CA 0.106 58.299 58.200 -0.012 0.000 1.043 297 S CB 2.175 65.369 63.200 -0.010 0.000 1.037 297 S HN 0.256 nan 8.310 nan 0.000 0.520 298 S N 2.396 118.087 115.700 -0.015 0.000 2.372 298 S HA -0.220 4.249 4.470 -0.001 0.000 0.227 298 S C 2.074 176.665 174.600 -0.016 0.000 1.044 298 S CA 1.216 59.406 58.200 -0.016 0.000 1.050 298 S CB -1.489 61.699 63.200 -0.019 0.000 0.901 298 S HN 1.246 nan 8.310 nan 0.000 0.447 299 A N 2.506 125.317 122.820 -0.016 0.000 1.883 299 A HA 0.195 4.514 4.320 -0.001 0.000 0.217 299 A C 2.618 180.193 177.584 -0.016 0.000 1.186 299 A CA 2.181 54.209 52.037 -0.016 0.000 0.624 299 A CB -1.622 17.369 19.000 -0.015 0.000 0.822 299 A HN 0.955 nan 8.150 nan 0.000 0.444 300 A N 0.146 122.957 122.820 -0.015 0.000 1.883 300 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 300 A C 2.066 179.642 177.584 -0.013 0.000 1.186 300 A CA 1.916 53.944 52.037 -0.015 0.000 0.624 300 A CB -0.536 18.456 19.000 -0.014 0.000 0.822 300 A HN 0.588 nan 8.150 nan 0.000 0.444 301 K N -0.157 120.235 120.400 -0.013 0.000 2.209 301 K HA -0.012 4.307 4.320 -0.001 0.000 0.204 301 K C 2.020 178.613 176.600 -0.011 0.000 1.048 301 K CA 1.008 57.288 56.287 -0.011 0.000 0.940 301 K CB -0.284 32.209 32.500 -0.012 0.000 0.729 301 K HN 0.452 nan 8.250 nan 0.000 0.451 302 A N 0.654 123.466 122.820 -0.012 0.000 2.016 302 A HA 0.149 4.468 4.320 -0.001 0.000 0.217 302 A C 1.562 179.140 177.584 -0.011 0.000 1.162 302 A CA 1.086 53.116 52.037 -0.012 0.000 0.662 302 A CB -0.161 18.831 19.000 -0.013 0.000 0.812 302 A HN 0.410 nan 8.150 nan 0.000 0.450 303 G N -1.192 107.601 108.800 -0.012 0.000 2.141 303 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.164 303 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.164 303 G C -0.043 174.848 174.900 -0.014 0.000 1.009 303 G CA -0.083 45.010 45.100 -0.012 0.000 0.677 303 G HN 0.367 nan 8.290 nan 0.000 0.508 304 I N 1.217 121.777 120.570 -0.017 0.000 2.416 304 I HA 0.556 4.725 4.170 -0.001 0.000 0.288 304 I C 0.805 176.904 176.117 -0.030 0.000 1.051 304 I CA 0.299 61.585 61.300 -0.023 0.000 1.375 304 I CB 0.972 38.958 38.000 -0.024 0.000 1.407 304 I HN 0.311 nan 8.210 nan 0.000 0.516 305 K N 4.831 125.210 120.400 -0.036 0.000 2.208 305 K HA 0.866 5.185 4.320 -0.001 0.000 0.247 305 K C -0.033 176.522 176.600 -0.076 0.000 0.953 305 K CA -0.378 55.882 56.287 -0.044 0.000 0.837 305 K CB 1.394 33.876 32.500 -0.029 0.000 1.131 305 K HN 0.764 nan 8.250 nan 0.000 0.431 306 A N -0.492 122.275 122.820 -0.088 0.000 2.448 306 A HA 0.521 4.840 4.320 -0.001 0.000 0.239 306 A C 1.685 179.173 177.584 -0.160 0.000 1.080 306 A CA 1.123 53.069 52.037 -0.153 0.000 0.779 306 A CB -0.710 18.220 19.000 -0.116 0.000 1.026 306 A HN 2.535 nan 8.150 nan 0.000 0.499 307 G N 0.508 109.117 108.800 -0.319 0.000 2.179 307 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.260 307 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.260 307 G C -0.123 174.735 174.900 -0.069 0.000 0.977 307 G CA 0.567 45.580 45.100 -0.145 0.000 0.641 307 G HN 0.891 nan 8.290 nan 0.000 0.533 308 D N -0.433 119.866 120.400 -0.169 0.000 2.313 308 D HA 0.557 5.196 4.640 -0.001 0.000 0.247 308 D C 0.258 176.545 176.300 -0.022 0.000 1.094 308 D CA -0.091 53.876 54.000 -0.056 0.000 0.925 308 D CB 1.817 42.584 40.800 -0.054 0.000 1.188 308 D HN 0.142 nan 8.370 nan 0.000 0.430 309 V N 2.891 122.847 119.914 0.071 0.000 2.378 309 V HA 0.303 4.422 4.120 -0.001 0.000 0.288 309 V C 0.144 176.286 176.094 0.079 0.000 1.016 309 V CA -0.735 61.639 62.300 0.123 0.000 0.840 309 V CB 1.145 33.066 31.823 0.162 0.000 0.994 309 V HN 0.386 nan 8.190 nan 0.000 0.431 310 I N 4.751 125.371 120.570 0.082 0.000 2.416 310 I HA 0.234 4.403 4.170 -0.001 0.000 0.288 310 I C 1.402 177.554 176.117 0.059 0.000 1.051 310 I CA 0.164 61.498 61.300 0.057 0.000 1.375 310 I CB 1.466 39.495 38.000 0.048 0.000 1.407 310 I HN 0.806 nan 8.210 nan 0.000 0.516 311 T N -0.024 114.554 114.554 0.040 0.000 2.969 311 T HA 0.164 4.513 4.350 -0.001 0.000 0.250 311 T C 0.517 175.231 174.700 0.023 0.000 1.021 311 T CA 0.069 62.190 62.100 0.036 0.000 1.003 311 T CB 0.270 69.157 68.868 0.033 0.000 1.040 311 T HN 0.627 nan 8.240 nan 0.000 0.492 312 S N 0.664 116.373 115.700 0.015 0.000 2.579 312 S HA 0.761 5.230 4.470 -0.001 0.000 0.272 312 S C -1.838 172.760 174.600 -0.002 0.000 1.141 312 S CA -1.004 57.200 58.200 0.006 0.000 0.843 312 S CB 2.206 65.409 63.200 0.006 0.000 1.122 312 S HN 0.364 nan 8.310 nan 0.000 0.468 313 L N 2.101 123.319 121.223 -0.008 0.000 2.446 313 L HA 0.627 4.966 4.340 -0.001 0.000 0.268 313 L C -0.441 176.421 176.870 -0.013 0.000 0.975 313 L CA 0.218 55.049 54.840 -0.015 0.000 0.848 313 L CB 0.548 42.591 42.059 -0.026 0.000 1.225 313 L HN 0.864 nan 8.230 nan 0.000 0.410 314 N N 4.073 122.766 118.700 -0.012 0.000 2.747 314 N HA -0.201 4.538 4.740 -0.001 0.000 0.249 314 N C 0.972 176.478 175.510 -0.006 0.000 1.107 314 N CA 1.548 54.591 53.050 -0.010 0.000 0.707 314 N CB -1.245 37.234 38.487 -0.013 0.000 1.054 314 N HN 1.326 nan 8.380 nan 0.000 0.555 315 G N -1.111 107.686 108.800 -0.004 0.000 2.358 315 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.224 315 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.224 315 G C 0.101 175.001 174.900 0.000 0.000 1.073 315 G CA 0.576 45.675 45.100 -0.001 0.000 0.635 315 G HN 0.596 nan 8.290 nan 0.000 0.509 316 K N 3.420 123.819 120.400 -0.002 0.000 2.402 316 K HA 0.494 4.813 4.320 -0.001 0.000 0.285 316 K C -2.069 174.532 176.600 0.002 0.000 1.054 316 K CA -1.767 54.520 56.287 -0.000 0.000 1.001 316 K CB 0.434 32.933 32.500 -0.003 0.000 0.946 316 K HN 0.223 nan 8.250 nan 0.000 0.473 317 P HA -0.063 nan 4.420 nan 0.000 0.267 317 P C -0.665 176.640 177.300 0.010 0.000 1.201 317 P CA -0.164 62.942 63.100 0.010 0.000 0.775 317 P CB 0.396 32.103 31.700 0.012 0.000 0.854 318 I N 1.406 121.985 120.570 0.015 0.000 2.377 318 I HA 0.150 4.319 4.170 -0.001 0.000 0.293 318 I C 1.286 177.419 176.117 0.026 0.000 0.987 318 I CA 0.159 61.468 61.300 0.015 0.000 1.185 318 I CB 1.189 39.198 38.000 0.015 0.000 1.341 318 I HN 0.351 nan 8.210 nan 0.000 0.455 319 S N 4.034 119.749 115.700 0.025 0.000 2.377 319 S HA 0.129 4.598 4.470 -0.001 0.000 0.223 319 S C 0.599 175.227 174.600 0.047 0.000 1.030 319 S CA 0.674 58.894 58.200 0.033 0.000 0.970 319 S CB -0.450 62.769 63.200 0.032 0.000 0.830 319 S HN 0.835 nan 8.310 nan 0.000 0.473 320 S N -1.163 114.568 115.700 0.051 0.000 2.615 320 S HA 0.552 5.022 4.470 -0.001 0.000 0.269 320 S C 0.001 174.668 174.600 0.112 0.000 1.161 320 S CA -0.572 57.682 58.200 0.090 0.000 0.817 320 S CB 0.158 63.408 63.200 0.084 0.000 1.131 320 S HN 0.121 nan 8.310 nan 0.000 0.467 321 F N 1.766 121.728 119.950 0.019 0.000 2.134 321 F HA 0.084 4.611 4.527 -0.000 0.000 0.299 321 F C 2.524 178.327 175.800 0.004 0.000 1.097 321 F CA 2.185 60.196 58.000 0.018 0.000 1.264 321 F CB -0.757 38.260 39.000 0.028 0.000 1.001 321 F HN 0.828 nan 8.300 nan 0.000 0.479 322 A N 0.346 123.267 122.820 0.168 0.000 1.940 322 A HA -0.116 4.204 4.320 -0.001 0.000 0.219 322 A C 2.388 179.940 177.584 -0.053 0.000 1.176 322 A CA 1.861 53.927 52.037 0.048 0.000 0.631 322 A CB -1.538 17.498 19.000 0.059 0.000 0.814 322 A HN 0.519 nan 8.150 nan 0.000 0.446 323 A N -0.516 122.281 122.820 -0.037 0.000 1.873 323 A HA -0.000 4.319 4.320 -0.001 0.000 0.215 323 A C 2.120 179.653 177.584 -0.085 0.000 1.186 323 A CA 1.648 53.655 52.037 -0.051 0.000 0.616 323 A CB -0.682 18.305 19.000 -0.021 0.000 0.823 323 A HN 0.724 nan 8.150 nan 0.000 0.442 324 L N 0.103 121.251 121.223 -0.126 0.000 2.079 324 L HA -0.171 4.169 4.340 -0.001 0.000 0.210 324 L C 2.446 179.191 176.870 -0.210 0.000 1.081 324 L CA 2.492 57.230 54.840 -0.171 0.000 0.752 324 L CB -0.610 41.315 42.059 -0.223 0.000 0.896 324 L HN 0.495 nan 8.230 nan 0.000 0.433 325 R N -0.653 119.672 120.500 -0.292 0.000 2.083 325 R HA -0.175 4.164 4.340 -0.001 0.000 0.237 325 R C 2.140 178.457 176.300 0.029 0.000 1.137 325 R CA 1.545 57.529 56.100 -0.193 0.000 0.951 325 R CB -0.413 29.758 30.300 -0.216 0.000 0.851 325 R HN 0.508 nan 8.270 nan 0.000 0.434 326 A N 0.707 123.544 122.820 0.027 0.000 1.930 326 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 326 A C 2.054 179.625 177.584 -0.023 0.000 1.175 326 A CA 0.997 53.086 52.037 0.085 0.000 0.627 326 A CB -0.326 18.673 19.000 -0.003 0.000 0.815 326 A HN 0.395 nan 8.150 nan 0.000 0.443 327 Q N -0.024 119.744 119.800 -0.054 0.000 1.975 327 Q HA -0.177 4.163 4.340 -0.001 0.000 0.205 327 Q C 2.423 178.374 176.000 -0.082 0.000 0.990 327 Q CA 2.361 58.125 55.803 -0.066 0.000 0.845 327 Q CB -1.219 27.481 28.738 -0.063 0.000 0.913 327 Q HN 0.766 nan 8.270 nan 0.000 0.420 328 V N -1.845 118.018 119.914 -0.085 0.000 2.626 328 V HA 0.029 4.149 4.120 -0.001 0.000 0.252 328 V C 2.106 178.124 176.094 -0.127 0.000 1.067 328 V CA 1.947 64.192 62.300 -0.091 0.000 1.081 328 V CB -1.499 30.275 31.823 -0.082 0.000 0.686 328 V HN 0.316 nan 8.190 nan 0.000 0.468 329 G N 0.950 109.655 108.800 -0.158 0.000 2.535 329 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.218 329 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.218 329 G C 1.494 176.122 174.900 -0.454 0.000 1.122 329 G CA 1.500 46.373 45.100 -0.379 0.000 0.769 329 G HN 0.741 nan 8.290 nan 0.000 0.549 330 T N -2.806 111.588 114.554 -0.267 0.000 3.001 330 T HA 0.396 4.746 4.350 -0.001 0.000 0.251 330 T C 1.081 175.701 174.700 -0.133 0.000 1.040 330 T CA -0.358 61.619 62.100 -0.205 0.000 0.985 330 T CB 0.037 68.817 68.868 -0.147 0.000 1.011 330 T HN 0.093 nan 8.240 nan 0.000 0.509 331 M N 2.691 122.221 119.600 -0.116 0.000 2.233 331 M HA 0.374 4.853 4.480 -0.001 0.000 0.350 331 M C -2.497 173.757 176.300 -0.077 0.000 1.176 331 M CA -2.001 53.251 55.300 -0.080 0.000 1.150 331 M CB 0.384 32.943 32.600 -0.068 0.000 1.530 331 M HN -0.070 nan 8.290 nan 0.000 0.459 332 P HA 0.143 nan 4.420 nan 0.000 0.274 332 P C -0.720 176.549 177.300 -0.052 0.000 1.231 332 P CA -0.548 62.527 63.100 -0.042 0.000 0.790 332 P CB 0.360 32.060 31.700 0.001 0.000 0.951 333 V N 1.704 121.577 119.914 -0.069 0.000 2.694 333 V HA 0.229 4.348 4.120 -0.001 0.000 0.306 333 V C 1.735 177.802 176.094 -0.045 0.000 1.054 333 V CA 1.851 64.112 62.300 -0.065 0.000 1.161 333 V CB -0.567 31.205 31.823 -0.085 0.000 0.916 333 V HN 1.047 nan 8.190 nan 0.000 0.490 334 G N 3.518 112.295 108.800 -0.038 0.000 2.176 334 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.253 334 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.253 334 G C 0.371 175.257 174.900 -0.023 0.000 0.979 334 G CA 0.120 45.204 45.100 -0.028 0.000 0.641 334 G HN 0.791 nan 8.290 nan 0.000 0.530 335 S N 1.460 117.145 115.700 -0.027 0.000 2.515 335 S HA 0.500 4.969 4.470 -0.001 0.000 0.285 335 S C 0.719 175.305 174.600 -0.023 0.000 1.265 335 S CA 0.788 58.973 58.200 -0.024 0.000 1.079 335 S CB 1.031 64.213 63.200 -0.030 0.000 0.877 335 S HN 1.194 nan 8.310 nan 0.000 0.493 336 K N 2.965 123.354 120.400 -0.018 0.000 2.316 336 K HA 0.526 4.845 4.320 -0.001 0.000 0.289 336 K C -0.436 176.153 176.600 -0.018 0.000 1.070 336 K CA -0.551 55.726 56.287 -0.017 0.000 0.928 336 K CB -0.386 32.106 32.500 -0.013 0.000 1.039 336 K HN 0.611 nan 8.250 nan 0.000 0.480 337 L N -1.211 120.000 121.223 -0.019 0.000 2.303 337 L HA 0.912 5.251 4.340 -0.001 0.000 0.256 337 L C -0.001 176.859 176.870 -0.017 0.000 1.034 337 L CA -0.647 54.181 54.840 -0.020 0.000 0.832 337 L CB 1.880 43.924 42.059 -0.026 0.000 1.403 337 L HN 0.548 nan 8.230 nan 0.000 0.419 338 T N -0.850 113.694 114.554 -0.016 0.000 2.886 338 T HA 0.797 5.146 4.350 -0.001 0.000 0.292 338 T C -0.701 173.991 174.700 -0.013 0.000 1.012 338 T CA -0.572 61.521 62.100 -0.013 0.000 0.982 338 T CB 1.121 69.984 68.868 -0.009 0.000 1.018 338 T HN 0.714 nan 8.240 nan 0.000 0.451 339 L N 2.059 123.276 121.223 -0.011 0.000 2.334 339 L HA 0.778 5.117 4.340 -0.001 0.000 0.273 339 L C 0.708 177.576 176.870 -0.003 0.000 1.013 339 L CA -1.228 53.606 54.840 -0.009 0.000 0.816 339 L CB 2.092 44.144 42.059 -0.011 0.000 1.278 339 L HN 1.014 nan 8.230 nan 0.000 0.431 340 G N 2.607 111.408 108.800 0.001 0.000 2.377 340 G HA2 0.581 4.540 3.960 -0.001 0.000 0.316 340 G HA3 0.581 4.540 3.960 -0.001 0.000 0.316 340 G C -0.901 174.006 174.900 0.012 0.000 1.115 340 G CA -0.228 44.876 45.100 0.006 0.000 0.952 340 G HN 0.166 nan 8.290 nan 0.000 0.441 341 L N 1.440 122.670 121.223 0.012 0.000 2.358 341 L HA 0.674 5.014 4.340 -0.001 0.000 0.268 341 L C -0.256 176.627 176.870 0.022 0.000 1.032 341 L CA -1.047 53.803 54.840 0.016 0.000 0.805 341 L CB 1.987 44.051 42.059 0.008 0.000 1.253 341 L HN 0.372 nan 8.230 nan 0.000 0.452 342 L N 2.084 123.325 121.223 0.031 0.000 2.471 342 L HA 0.507 4.846 4.340 -0.001 0.000 0.263 342 L C -0.851 176.043 176.870 0.041 0.000 0.985 342 L CA -0.287 54.575 54.840 0.036 0.000 0.868 342 L CB 0.571 42.656 42.059 0.045 0.000 1.203 342 L HN 0.685 nan 8.230 nan 0.000 0.429 343 R N 2.081 122.600 120.500 0.030 0.000 2.439 343 R HA 0.655 4.994 4.340 -0.001 0.000 0.310 343 R C -0.975 175.342 176.300 0.029 0.000 0.955 343 R CA -0.592 55.526 56.100 0.032 0.000 0.853 343 R CB 1.155 31.466 30.300 0.018 0.000 1.171 343 R HN 0.447 nan 8.270 nan 0.000 0.449 344 D N 2.716 123.137 120.400 0.035 0.000 2.723 344 D HA -0.168 4.471 4.640 -0.001 0.000 0.236 344 D C 0.835 177.148 176.300 0.023 0.000 1.138 344 D CA 1.858 55.875 54.000 0.027 0.000 0.676 344 D CB -1.229 39.584 40.800 0.021 0.000 1.069 344 D HN 1.170 nan 8.370 nan 0.000 0.430 345 G N -0.363 108.452 108.800 0.026 0.000 2.187 345 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.261 345 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.261 345 G C 0.201 175.112 174.900 0.018 0.000 1.000 345 G CA 0.916 46.029 45.100 0.021 0.000 0.718 345 G HN 0.492 nan 8.290 nan 0.000 0.519 346 K N 0.098 120.509 120.400 0.018 0.000 2.323 346 K HA 0.362 4.681 4.320 -0.001 0.000 0.259 346 K C 0.001 176.610 176.600 0.015 0.000 0.947 346 K CA -0.823 55.473 56.287 0.015 0.000 0.819 346 K CB 1.304 33.811 32.500 0.012 0.000 1.109 346 K HN 0.050 nan 8.250 nan 0.000 0.429 347 Q N 2.437 122.244 119.800 0.013 0.000 2.297 347 Q HA 0.192 4.531 4.340 -0.001 0.000 0.267 347 Q C -0.695 175.311 176.000 0.009 0.000 1.006 347 Q CA 0.085 55.895 55.803 0.012 0.000 0.896 347 Q CB 1.256 30.001 28.738 0.011 0.000 1.186 347 Q HN 0.341 nan 8.270 nan 0.000 0.392 348 V N 4.043 123.962 119.914 0.009 0.000 2.789 348 V HA 0.455 4.574 4.120 -0.001 0.000 0.311 348 V C -0.450 175.646 176.094 0.004 0.000 1.073 348 V CA -1.052 61.252 62.300 0.006 0.000 0.921 348 V CB 2.442 34.268 31.823 0.005 0.000 1.009 348 V HN 0.668 nan 8.190 nan 0.000 0.426 349 N N 1.551 120.252 118.700 0.002 0.000 2.314 349 N HA 0.783 5.522 4.740 -0.001 0.000 0.304 349 N C -1.281 174.227 175.510 -0.003 0.000 1.073 349 N CA -0.322 52.728 53.050 -0.000 0.000 0.822 349 N CB 2.426 40.913 38.487 -0.000 0.000 1.280 349 N HN 0.510 nan 8.380 nan 0.000 0.489 350 V N 1.677 121.589 119.914 -0.005 0.000 2.888 350 V HA 0.477 4.596 4.120 -0.001 0.000 0.309 350 V C -1.450 174.639 176.094 -0.009 0.000 1.114 350 V CA -0.791 61.505 62.300 -0.007 0.000 0.940 350 V CB 2.218 34.036 31.823 -0.008 0.000 1.021 350 V HN 0.571 nan 8.190 nan 0.000 0.426 351 N N 5.413 124.108 118.700 -0.009 0.000 2.419 351 N HA 0.642 5.381 4.740 -0.001 0.000 0.277 351 N C -0.931 174.571 175.510 -0.012 0.000 1.006 351 N CA -0.123 52.921 53.050 -0.010 0.000 0.923 351 N CB 1.822 40.304 38.487 -0.009 0.000 1.140 351 N HN 0.606 nan 8.380 nan 0.000 0.488 352 L N 0.544 121.758 121.223 -0.015 0.000 2.301 352 L HA 0.531 4.870 4.340 -0.001 0.000 0.264 352 L C 0.005 176.864 176.870 -0.019 0.000 1.016 352 L CA -0.671 54.159 54.840 -0.017 0.000 0.821 352 L CB 2.208 44.255 42.059 -0.020 0.000 1.346 352 L HN 0.438 nan 8.230 nan 0.000 0.429 353 E N 1.922 122.110 120.200 -0.020 0.000 2.302 353 E HA 0.336 4.686 4.350 -0.001 0.000 0.263 353 E C -1.221 175.364 176.600 -0.026 0.000 0.897 353 E CA -0.588 55.799 56.400 -0.022 0.000 0.809 353 E CB 1.470 31.159 29.700 -0.019 0.000 1.270 353 E HN 0.459 nan 8.360 nan 0.000 0.410 354 L N 3.026 124.230 121.223 -0.030 0.000 2.516 354 L HA -0.047 4.292 4.340 -0.001 0.000 0.288 354 L C 0.743 177.593 176.870 -0.035 0.000 1.246 354 L CA 0.987 55.806 54.840 -0.035 0.000 0.844 354 L CB 0.284 42.317 42.059 -0.044 0.000 1.106 354 L HN 0.660 nan 8.230 nan 0.000 0.509 355 Q N 0.741 120.520 119.800 -0.035 0.000 3.156 355 Q HA 0.321 4.660 4.340 -0.001 0.000 0.301 355 Q C -1.088 174.888 176.000 -0.041 0.000 1.026 355 Q CA -0.857 54.925 55.803 -0.035 0.000 0.827 355 Q CB 1.479 30.201 28.738 -0.027 0.000 1.490 355 Q HN 0.489 nan 8.270 nan 0.000 0.492 356 Q N 1.172 120.949 119.800 -0.039 0.000 2.390 356 Q HA 0.161 4.500 4.340 -0.001 0.000 0.249 356 Q C 0.154 176.134 176.000 -0.034 0.000 0.996 356 Q CA -0.120 55.656 55.803 -0.044 0.000 0.899 356 Q CB 0.841 29.551 28.738 -0.047 0.000 1.216 356 Q HN 0.787 nan 8.270 nan 0.000 0.465 357 S N 2.125 117.805 115.700 -0.033 0.000 2.453 357 S HA -0.102 4.367 4.470 -0.001 0.000 0.231 357 S C 0.875 175.463 174.600 -0.020 0.000 1.005 357 S CA 0.617 58.805 58.200 -0.020 0.000 0.949 357 S CB -0.057 63.136 63.200 -0.012 0.000 0.774 357 S HN 0.841 nan 8.310 nan 0.000 0.510 358 S N 0.467 116.149 115.700 -0.030 0.000 3.706 358 S HA -0.206 4.263 4.470 -0.001 0.000 0.363 358 S C 0.116 174.703 174.600 -0.021 0.000 0.999 358 S CA 1.200 59.383 58.200 -0.029 0.000 1.143 358 S CB -2.106 61.079 63.200 -0.025 0.000 0.902 358 S HN 1.352 nan 8.310 nan 0.000 0.476 365 S N 2.187 117.948 115.700 0.102 0.000 2.507 365 S HA 0.087 4.557 4.470 -0.001 0.000 0.235 365 S C 1.488 176.121 174.600 0.055 0.000 0.988 365 S CA 1.051 59.313 58.200 0.104 0.000 0.944 365 S CB -0.614 62.639 63.200 0.087 0.000 0.762 365 S HN 0.469 nan 8.310 nan 0.000 0.526 366 S N 0.989 116.695 115.700 0.010 0.000 2.527 366 S HA 0.342 4.811 4.470 -0.001 0.000 0.222 366 S C 1.396 175.953 174.600 -0.072 0.000 0.985 366 S CA 0.477 58.666 58.200 -0.018 0.000 0.921 366 S CB -0.237 62.951 63.200 -0.021 0.000 0.772 366 S HN 0.601 nan 8.310 nan 0.000 0.529 367 I N -1.466 119.009 120.570 -0.159 0.000 4.124 367 I HA 0.216 4.385 4.170 -0.001 0.000 0.311 367 I C 0.662 176.558 176.117 -0.367 0.000 1.259 367 I CA 0.560 61.661 61.300 -0.331 0.000 1.315 367 I CB 0.221 37.886 38.000 -0.559 0.000 1.223 367 I HN 0.189 nan 8.210 nan 0.000 0.441 368 F N 0.711 120.675 119.950 0.025 0.000 2.695 368 F HA 0.247 4.773 4.527 -0.001 0.000 0.303 368 F C 0.860 176.678 175.800 0.030 0.000 1.091 368 F CA -0.146 57.870 58.000 0.026 0.000 1.300 368 F CB 0.111 39.127 39.000 0.026 0.000 1.071 368 F HN 0.074 nan 8.300 nan 0.000 0.578 369 N N 1.161 119.954 118.700 0.156 0.000 2.667 369 N HA -0.197 4.542 4.740 -0.001 0.000 0.263 369 N C 0.578 176.167 175.510 0.132 0.000 1.038 369 N CA 0.709 53.830 53.050 0.117 0.000 0.749 369 N CB -0.923 37.617 38.487 0.089 0.000 0.892 369 N HN 0.696 nan 8.380 nan 0.000 0.546 370 G N 0.144 109.028 108.800 0.140 0.000 2.559 370 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.202 370 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.202 370 G C -0.316 174.654 174.900 0.117 0.000 0.992 370 G CA 0.002 45.178 45.100 0.125 0.000 0.764 370 G HN 0.340 nan 8.290 nan 0.000 0.525 371 I N 2.393 123.055 120.570 0.153 0.000 2.388 371 I HA 0.648 4.818 4.170 -0.001 0.000 0.281 371 I C 0.524 176.722 176.117 0.135 0.000 1.046 371 I CA -0.585 60.793 61.300 0.130 0.000 1.187 371 I CB -0.000 38.077 38.000 0.128 0.000 1.351 371 I HN 0.369 nan 8.210 nan 0.000 0.472 372 E N 2.820 123.073 120.200 0.088 0.000 2.239 372 E HA 0.691 5.041 4.350 -0.001 0.000 0.261 372 E C 0.917 177.552 176.600 0.059 0.000 1.016 372 E CA -0.507 55.938 56.400 0.074 0.000 0.882 372 E CB 1.193 30.927 29.700 0.058 0.000 1.190 372 E HN 1.002 nan 8.360 nan 0.000 0.415 373 G N -1.814 107.017 108.800 0.050 0.000 2.164 373 G HA2 0.410 4.369 3.960 -0.001 0.000 0.212 373 G HA3 0.410 4.369 3.960 -0.001 0.000 0.212 373 G C 0.181 175.107 174.900 0.042 0.000 1.031 373 G CA 0.458 45.581 45.100 0.038 0.000 0.730 373 G HN 1.983 nan 8.290 nan 0.000 0.501 374 A N -0.305 122.547 122.820 0.054 0.000 2.512 374 A HA 0.672 4.991 4.320 -0.001 0.000 0.290 374 A C -0.482 177.137 177.584 0.058 0.000 1.041 374 A CA -0.328 51.744 52.037 0.057 0.000 0.911 374 A CB 0.898 19.943 19.000 0.074 0.000 1.407 374 A HN 0.355 nan 8.150 nan 0.000 0.398 375 E N 2.047 122.271 120.200 0.040 0.000 2.266 375 E HA 0.741 5.090 4.350 -0.001 0.000 0.277 375 E C -0.058 176.558 176.600 0.027 0.000 1.018 375 E CA -0.387 56.031 56.400 0.030 0.000 0.840 375 E CB 1.701 31.414 29.700 0.022 0.000 1.082 375 E HN 0.776 nan 8.360 nan 0.000 0.395 376 M N -0.502 119.108 119.600 0.017 0.000 2.520 376 M HA 0.633 5.112 4.480 -0.001 0.000 0.280 376 M C -1.064 175.232 176.300 -0.007 0.000 1.232 376 M CA -0.849 54.457 55.300 0.010 0.000 0.892 376 M CB 2.217 34.830 32.600 0.022 0.000 1.728 376 M HN 0.503 nan 8.290 nan 0.000 0.475 377 S N -0.198 115.497 115.700 -0.009 0.000 2.705 377 S HA 0.611 5.080 4.470 -0.001 0.000 0.280 377 S C -1.062 173.528 174.600 -0.016 0.000 1.174 377 S CA -1.085 57.105 58.200 -0.017 0.000 0.823 377 S CB 1.299 64.489 63.200 -0.017 0.000 1.162 377 S HN 0.799 nan 8.310 nan 0.000 0.487 378 N N 1.196 119.884 118.700 -0.020 0.000 2.381 378 N HA 0.220 4.959 4.740 -0.001 0.000 0.241 378 N C -0.541 174.961 175.510 -0.014 0.000 1.279 378 N CA 0.136 53.175 53.050 -0.017 0.000 0.896 378 N CB 0.187 38.663 38.487 -0.019 0.000 1.118 378 N HN 0.646 nan 8.380 nan 0.000 0.438 379 K N 0.191 120.584 120.400 -0.012 0.000 2.376 379 K HA 0.390 4.709 4.320 -0.001 0.000 0.257 379 K C 0.747 177.341 176.600 -0.010 0.000 0.939 379 K CA -0.407 55.874 56.287 -0.010 0.000 0.809 379 K CB 0.894 33.389 32.500 -0.009 0.000 1.121 379 K HN 0.613 nan 8.250 nan 0.000 0.425 380 G N 2.556 111.351 108.800 -0.010 0.000 2.702 380 G HA2 -0.399 3.560 3.960 -0.001 0.000 0.342 380 G HA3 -0.399 3.560 3.960 -0.001 0.000 0.342 380 G C -0.272 174.622 174.900 -0.010 0.000 1.258 380 G CA 0.867 45.961 45.100 -0.009 0.000 0.990 380 G HN 0.807 nan 8.290 nan 0.000 0.548 381 K N -0.244 120.151 120.400 -0.008 0.000 2.521 381 K HA 0.600 4.919 4.320 -0.001 0.000 0.248 381 K C 0.161 176.757 176.600 -0.007 0.000 0.978 381 K CA 0.617 56.900 56.287 -0.008 0.000 0.947 381 K CB 0.452 32.948 32.500 -0.007 0.000 1.165 381 K HN 1.157 nan 8.250 nan 0.000 0.445 382 D N 1.780 122.176 120.400 -0.007 0.000 2.689 382 D HA -0.132 4.508 4.640 -0.001 0.000 0.237 382 D C 0.494 176.790 176.300 -0.006 0.000 1.148 382 D CA 1.208 55.205 54.000 -0.006 0.000 0.656 382 D CB -0.442 40.355 40.800 -0.004 0.000 1.050 382 D HN 0.687 nan 8.370 nan 0.000 0.426 383 Q N -0.661 119.135 119.800 -0.007 0.000 2.198 383 Q HA 0.462 4.802 4.340 -0.001 0.000 0.209 383 Q C 1.269 177.263 176.000 -0.009 0.000 0.848 383 Q CA 0.618 56.416 55.803 -0.008 0.000 0.974 383 Q CB 1.068 29.801 28.738 -0.008 0.000 1.115 383 Q HN 0.541 nan 8.270 nan 0.000 0.494 384 G N -0.172 108.623 108.800 -0.009 0.000 2.483 384 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.521 384 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.521 384 G C -1.071 173.824 174.900 -0.009 0.000 1.278 384 G CA -0.695 44.399 45.100 -0.009 0.000 0.965 384 G HN -0.004 nan 8.290 nan 0.000 0.504 385 V N 0.700 120.610 119.914 -0.007 0.000 2.294 385 V HA 0.534 4.653 4.120 -0.001 0.000 0.272 385 V C 0.930 177.025 176.094 0.001 0.000 1.027 385 V CA -0.241 62.056 62.300 -0.005 0.000 0.823 385 V CB 0.824 32.643 31.823 -0.006 0.000 1.030 385 V HN 1.223 nan 8.190 nan 0.000 0.457 386 V N 6.840 126.753 119.914 -0.001 0.000 2.649 386 V HA 0.376 4.495 4.120 -0.001 0.000 0.292 386 V C 0.167 176.266 176.094 0.008 0.000 1.055 386 V CA 0.114 62.416 62.300 0.002 0.000 1.023 386 V CB 1.919 33.741 31.823 -0.002 0.000 0.992 386 V HN 0.585 nan 8.190 nan 0.000 0.480 387 V N 7.895 127.818 119.914 0.014 0.000 2.385 387 V HA 0.246 4.365 4.120 -0.001 0.000 0.269 387 V C 0.890 176.992 176.094 0.014 0.000 1.043 387 V CA 0.078 62.391 62.300 0.021 0.000 0.906 387 V CB 0.616 32.456 31.823 0.030 0.000 0.995 387 V HN 1.045 nan 8.190 nan 0.000 0.467 388 N N 3.590 122.299 118.700 0.013 0.000 2.109 388 N HA -0.029 4.710 4.740 -0.001 0.000 0.188 388 N C 0.546 176.063 175.510 0.011 0.000 1.034 388 N CA 0.775 53.830 53.050 0.009 0.000 0.846 388 N CB 0.070 38.561 38.487 0.007 0.000 1.010 388 N HN 0.643 nan 8.380 nan 0.000 0.425 389 N N -0.710 117.999 118.700 0.015 0.000 2.331 389 N HA 0.375 5.114 4.740 -0.001 0.000 0.280 389 N C -2.121 173.401 175.510 0.020 0.000 1.155 389 N CA -0.523 52.536 53.050 0.015 0.000 0.822 389 N CB 2.000 40.494 38.487 0.012 0.000 1.619 389 N HN -0.239 nan 8.380 nan 0.000 0.476 390 V N 0.690 120.615 119.914 0.017 0.000 2.588 390 V HA 0.788 4.908 4.120 -0.001 0.000 0.304 390 V C 0.203 176.307 176.094 0.015 0.000 1.042 390 V CA -0.893 61.418 62.300 0.020 0.000 0.877 390 V CB 1.074 32.908 31.823 0.018 0.000 0.996 390 V HN 0.838 nan 8.190 nan 0.000 0.425 391 K N 1.440 121.850 120.400 0.017 0.000 2.118 391 K HA 0.739 5.058 4.320 -0.001 0.000 0.267 391 K C 0.144 176.750 176.600 0.011 0.000 0.991 391 K CA -0.484 55.811 56.287 0.012 0.000 0.916 391 K CB 1.024 33.532 32.500 0.013 0.000 1.041 391 K HN 0.745 nan 8.250 nan 0.000 0.455 392 T N 0.629 115.187 114.554 0.007 0.000 2.910 392 T HA 0.486 4.835 4.350 -0.001 0.000 0.293 392 T C 1.165 175.869 174.700 0.005 0.000 1.015 392 T CA 0.939 63.042 62.100 0.006 0.000 1.094 392 T CB 0.996 69.866 68.868 0.004 0.000 0.968 392 T HN 1.769 nan 8.240 nan 0.000 0.521 393 G N 2.213 111.016 108.800 0.005 0.000 2.272 393 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.280 393 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.280 393 G C 0.161 175.064 174.900 0.006 0.000 1.067 393 G CA 0.194 45.296 45.100 0.004 0.000 0.902 393 G HN 1.165 nan 8.290 nan 0.000 0.500 394 T N -3.863 110.696 114.554 0.008 0.000 2.916 394 T HA 0.731 5.080 4.350 -0.001 0.000 0.292 394 T C -1.377 173.329 174.700 0.011 0.000 1.055 394 T CA -1.413 60.694 62.100 0.012 0.000 1.009 394 T CB 2.964 71.842 68.868 0.018 0.000 1.118 394 T HN -0.147 nan 8.240 nan 0.000 0.497 395 P HA -0.086 nan 4.420 nan 0.000 0.217 395 P C 1.530 178.826 177.300 -0.007 0.000 1.148 395 P CA 1.501 64.606 63.100 0.008 0.000 0.828 395 P CB -0.179 31.534 31.700 0.021 0.000 0.783 396 A N 0.123 122.946 122.820 0.004 0.000 1.854 396 A HA -0.013 4.306 4.320 -0.001 0.000 0.214 396 A C 2.293 179.870 177.584 -0.011 0.000 1.192 396 A CA 1.852 53.886 52.037 -0.005 0.000 0.611 396 A CB -1.558 17.462 19.000 0.032 0.000 0.832 396 A HN 0.188 nan 8.150 nan 0.000 0.442 397 A N -0.791 122.029 122.820 0.001 0.000 2.172 397 A HA -0.099 4.221 4.320 -0.001 0.000 0.216 397 A C 1.914 179.494 177.584 -0.006 0.000 1.154 397 A CA 1.278 53.314 52.037 -0.000 0.000 0.701 397 A CB -0.491 18.512 19.000 0.005 0.000 0.789 397 A HN 0.683 nan 8.150 nan 0.000 0.465 398 Q N -0.650 119.145 119.800 -0.009 0.000 2.369 398 Q HA 0.016 4.355 4.340 -0.001 0.000 0.206 398 Q C 1.708 177.698 176.000 -0.017 0.000 0.963 398 Q CA 1.241 57.038 55.803 -0.010 0.000 0.894 398 Q CB -0.222 28.511 28.738 -0.009 0.000 0.965 398 Q HN 0.994 nan 8.270 nan 0.000 0.475 399 I N -5.421 115.132 120.570 -0.028 0.000 3.956 399 I HA 0.418 4.587 4.170 -0.001 0.000 0.333 399 I C 1.067 177.170 176.117 -0.023 0.000 1.302 399 I CA 0.638 61.918 61.300 -0.034 0.000 1.122 399 I CB 0.761 38.721 38.000 -0.066 0.000 1.013 399 I HN 0.123 nan 8.210 nan 0.000 0.405 400 G N 1.744 110.534 108.800 -0.015 0.000 2.481 400 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.200 400 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.200 400 G C 0.151 175.048 174.900 -0.004 0.000 1.012 400 G CA -0.160 44.936 45.100 -0.006 0.000 0.676 400 G HN 0.232 nan 8.290 nan 0.000 0.488 401 L N 1.634 122.852 121.223 -0.008 0.000 2.720 401 L HA 0.348 4.687 4.340 -0.001 0.000 0.289 401 L C 0.892 177.766 176.870 0.008 0.000 1.232 401 L CA 1.522 56.363 54.840 0.002 0.000 0.915 401 L CB 0.099 42.162 42.059 0.007 0.000 1.184 401 L HN 0.690 nan 8.230 nan 0.000 0.491 402 K N 2.916 123.321 120.400 0.009 0.000 2.426 402 K HA 0.731 5.051 4.320 -0.001 0.000 0.251 402 K C -0.134 176.473 176.600 0.011 0.000 0.941 402 K CA -0.264 56.028 56.287 0.009 0.000 0.808 402 K CB 1.188 33.692 32.500 0.006 0.000 1.265 402 K HN 0.535 nan 8.250 nan 0.000 0.432 403 K N -0.242 120.164 120.400 0.011 0.000 2.448 403 K HA 0.515 4.834 4.320 -0.001 0.000 0.278 403 K C 1.422 178.026 176.600 0.007 0.000 1.009 403 K CA 0.851 57.145 56.287 0.011 0.000 0.995 403 K CB -0.342 32.164 32.500 0.010 0.000 0.917 403 K HN 2.453 nan 8.250 nan 0.000 0.481 404 G N 1.087 109.891 108.800 0.007 0.000 2.213 404 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.226 404 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.226 404 G C -0.096 174.804 174.900 0.001 0.000 0.992 404 G CA 0.106 45.208 45.100 0.003 0.000 0.632 404 G HN 0.810 nan 8.290 nan 0.000 0.511 405 D N 0.194 120.596 120.400 0.003 0.000 2.362 405 D HA 0.486 5.125 4.640 -0.001 0.000 0.242 405 D C 0.321 176.620 176.300 -0.002 0.000 1.132 405 D CA 0.249 54.247 54.000 -0.002 0.000 0.907 405 D CB 1.837 42.637 40.800 0.001 0.000 1.195 405 D HN 0.259 nan 8.370 nan 0.000 0.429 406 V N 2.818 122.724 119.914 -0.012 0.000 2.419 406 V HA 0.214 4.334 4.120 -0.001 0.000 0.287 406 V C 0.317 176.397 176.094 -0.023 0.000 1.017 406 V CA -0.708 61.584 62.300 -0.013 0.000 0.844 406 V CB 1.039 32.853 31.823 -0.015 0.000 1.011 406 V HN 0.396 nan 8.190 nan 0.000 0.429 407 I N 5.606 126.168 120.570 -0.012 0.000 2.576 407 I HA 0.093 4.263 4.170 -0.001 0.000 0.288 407 I C 1.306 177.407 176.117 -0.027 0.000 1.126 407 I CA 0.423 61.712 61.300 -0.018 0.000 1.362 407 I CB 0.593 38.602 38.000 0.015 0.000 1.419 407 I HN 0.615 nan 8.210 nan 0.000 0.533 408 I N 5.006 125.544 120.570 -0.052 0.000 2.400 408 I HA 0.084 4.254 4.170 -0.001 0.000 0.248 408 I C 1.287 177.387 176.117 -0.029 0.000 1.109 408 I CA 0.555 61.829 61.300 -0.043 0.000 1.425 408 I CB -0.100 37.865 38.000 -0.059 0.000 1.094 408 I HN 0.712 nan 8.210 nan 0.000 0.425 409 G N -0.112 108.665 108.800 -0.038 0.000 2.600 409 G HA2 0.728 4.688 3.960 -0.001 0.000 0.293 409 G HA3 0.728 4.688 3.960 -0.001 0.000 0.293 409 G C -2.065 172.843 174.900 0.012 0.000 1.408 409 G CA 0.010 45.107 45.100 -0.004 0.000 0.782 409 G HN 0.180 nan 8.290 nan 0.000 0.482 410 A N -0.021 122.830 122.820 0.051 0.000 2.437 410 A HA 0.681 5.001 4.320 -0.001 0.000 0.293 410 A C -0.034 177.607 177.584 0.095 0.000 1.038 410 A CA -0.411 51.676 52.037 0.084 0.000 0.708 410 A CB 0.905 19.958 19.000 0.088 0.000 1.251 410 A HN 1.526 nan 8.150 nan 0.000 0.409 411 N N 1.707 120.481 118.700 0.123 0.000 2.740 411 N HA -0.167 4.573 4.740 -0.001 0.000 0.248 411 N C 0.280 175.838 175.510 0.081 0.000 1.062 411 N CA 1.505 54.612 53.050 0.095 0.000 0.704 411 N CB -0.810 37.719 38.487 0.070 0.000 0.968 411 N HN 0.769 nan 8.380 nan 0.000 0.547 412 Q N -3.731 116.131 119.800 0.104 0.000 2.416 412 Q HA -0.254 4.086 4.340 -0.001 0.000 0.235 412 Q C -0.649 175.386 176.000 0.059 0.000 0.773 412 Q CA 1.380 57.232 55.803 0.082 0.000 1.286 412 Q CB -1.558 27.214 28.738 0.057 0.000 1.556 412 Q HN 0.804 nan 8.270 nan 0.000 0.650 413 Q N -0.292 119.542 119.800 0.056 0.000 2.322 413 Q HA 0.697 5.036 4.340 -0.001 0.000 0.265 413 Q C -0.131 175.890 176.000 0.035 0.000 0.985 413 Q CA 0.034 55.862 55.803 0.041 0.000 0.849 413 Q CB 1.743 30.503 28.738 0.037 0.000 1.274 413 Q HN 0.295 nan 8.270 nan 0.000 0.449 414 A N 2.368 125.203 122.820 0.026 0.000 2.498 414 A HA 0.294 4.613 4.320 -0.001 0.000 0.239 414 A C -0.208 177.384 177.584 0.014 0.000 1.068 414 A CA -0.115 51.933 52.037 0.018 0.000 0.766 414 A CB 0.390 19.398 19.000 0.014 0.000 1.003 414 A HN 0.512 nan 8.150 nan 0.000 0.497 415 V N 3.964 123.882 119.914 0.008 0.000 2.407 415 V HA 0.257 4.376 4.120 -0.001 0.000 0.291 415 V C 0.514 176.607 176.094 -0.001 0.000 1.018 415 V CA -0.403 61.900 62.300 0.005 0.000 0.842 415 V CB 1.315 33.142 31.823 0.007 0.000 0.996 415 V HN 1.084 nan 8.190 nan 0.000 0.426 416 K N 3.028 123.427 120.400 -0.002 0.000 2.287 416 K HA 0.231 4.551 4.320 -0.001 0.000 0.199 416 K C 0.348 176.944 176.600 -0.007 0.000 1.061 416 K CA 0.464 56.748 56.287 -0.004 0.000 0.976 416 K CB 0.353 32.852 32.500 -0.002 0.000 0.898 416 K HN 0.840 nan 8.250 nan 0.000 0.492 417 N N -1.243 117.452 118.700 -0.008 0.000 3.157 417 N HA 0.246 4.985 4.740 -0.001 0.000 0.291 417 N C 0.385 175.884 175.510 -0.019 0.000 1.515 417 N CA -0.765 52.277 53.050 -0.013 0.000 0.807 417 N CB 0.384 38.864 38.487 -0.012 0.000 1.672 417 N HN -0.243 nan 8.380 nan 0.000 0.592 418 I N -0.437 120.117 120.570 -0.027 0.000 2.493 418 I HA -0.156 4.013 4.170 -0.001 0.000 0.254 418 I C 2.154 178.248 176.117 -0.038 0.000 1.160 418 I CA 1.360 62.635 61.300 -0.042 0.000 1.445 418 I CB -0.556 37.414 38.000 -0.051 0.000 1.086 418 I HN 0.748 nan 8.210 nan 0.000 0.433 419 A N 0.730 123.536 122.820 -0.023 0.000 1.898 419 A HA -0.248 4.072 4.320 -0.001 0.000 0.216 419 A C 2.233 179.809 177.584 -0.012 0.000 1.181 419 A CA 1.904 53.931 52.037 -0.016 0.000 0.620 419 A CB -0.484 18.512 19.000 -0.007 0.000 0.819 419 A HN 0.372 nan 8.150 nan 0.000 0.442 420 E N -0.256 119.938 120.200 -0.009 0.000 2.077 420 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 420 E C 1.788 178.388 176.600 -0.001 0.000 0.989 420 E CA 1.385 57.784 56.400 -0.002 0.000 0.800 420 E CB -0.369 29.331 29.700 -0.000 0.000 0.746 420 E HN 0.440 nan 8.360 nan 0.000 0.452 421 L N 0.543 121.760 121.223 -0.010 0.000 2.027 421 L HA -0.022 4.317 4.340 -0.001 0.000 0.206 421 L C 2.411 179.270 176.870 -0.018 0.000 1.074 421 L CA 1.945 56.780 54.840 -0.009 0.000 0.745 421 L CB -0.495 41.547 42.059 -0.029 0.000 0.898 421 L HN 0.036 nan 8.230 nan 0.000 0.433 422 R N -0.541 119.934 120.500 -0.042 0.000 2.193 422 R HA -0.193 4.146 4.340 -0.001 0.000 0.229 422 R C 2.184 178.477 176.300 -0.011 0.000 1.110 422 R CA 1.206 57.280 56.100 -0.043 0.000 0.988 422 R CB -0.150 30.120 30.300 -0.050 0.000 0.871 422 R HN 0.232 nan 8.270 nan 0.000 0.458 423 K N -0.737 119.661 120.400 -0.002 0.000 2.217 423 K HA -0.004 4.315 4.320 -0.001 0.000 0.202 423 K C 1.468 178.079 176.600 0.018 0.000 1.051 423 K CA 1.031 57.322 56.287 0.008 0.000 0.952 423 K CB 0.166 32.670 32.500 0.008 0.000 0.736 423 K HN 0.043 nan 8.250 nan 0.000 0.453 424 V N 0.613 120.542 119.914 0.024 0.000 2.488 424 V HA -0.108 4.011 4.120 -0.001 0.000 0.246 424 V C 1.962 178.085 176.094 0.048 0.000 1.046 424 V CA 1.191 63.515 62.300 0.039 0.000 1.053 424 V CB -0.304 31.549 31.823 0.050 0.000 0.679 424 V HN 0.232 nan 8.190 nan 0.000 0.458 425 L N -0.223 121.030 121.223 0.049 0.000 2.217 425 L HA -0.098 4.241 4.340 -0.001 0.000 0.211 425 L C 2.135 179.032 176.870 0.045 0.000 1.107 425 L CA 0.974 55.852 54.840 0.063 0.000 0.783 425 L CB -0.663 41.433 42.059 0.061 0.000 0.919 425 L HN 0.311 nan 8.230 nan 0.000 0.442 426 D N -0.614 119.803 120.400 0.029 0.000 2.218 426 D HA -0.170 4.469 4.640 -0.001 0.000 0.204 426 D C 2.338 178.654 176.300 0.026 0.000 0.976 426 D CA 1.202 55.216 54.000 0.024 0.000 0.853 426 D CB 0.039 40.849 40.800 0.017 0.000 0.939 426 D HN 0.112 nan 8.370 nan 0.000 0.481 427 S N -0.072 115.646 115.700 0.029 0.000 2.447 427 S HA -0.119 4.351 4.470 -0.001 0.000 0.233 427 S C 0.396 175.015 174.600 0.031 0.000 1.006 427 S CA 0.330 58.547 58.200 0.028 0.000 0.957 427 S CB -0.232 62.985 63.200 0.029 0.000 0.773 427 S HN 0.143 nan 8.310 nan 0.000 0.507 428 K N 1.478 121.901 120.400 0.038 0.000 3.974 428 K HA -0.104 4.215 4.320 -0.001 0.000 0.280 428 K C -2.628 173.993 176.600 0.036 0.000 0.949 428 K CA 0.464 56.776 56.287 0.041 0.000 0.817 428 K CB -1.247 31.273 32.500 0.034 0.000 1.535 428 K HN 0.469 nan 8.250 nan 0.000 0.444 429 P HA 0.063 nan 4.420 nan 0.000 0.277 429 P C 0.777 178.095 177.300 0.031 0.000 1.240 429 P CA -0.327 62.793 63.100 0.034 0.000 0.798 429 P CB 1.423 33.147 31.700 0.039 0.000 0.979 430 S N 1.212 116.926 115.700 0.022 0.000 2.368 430 S HA -0.055 4.414 4.470 -0.001 0.000 0.225 430 S C 0.964 175.574 174.600 0.016 0.000 1.030 430 S CA 0.672 58.882 58.200 0.017 0.000 0.999 430 S CB -0.595 62.612 63.200 0.012 0.000 0.844 430 S HN 0.436 nan 8.310 nan 0.000 0.459 431 V N 1.476 121.400 119.914 0.017 0.000 2.540 431 V HA 0.706 4.825 4.120 -0.001 0.000 0.302 431 V C -1.222 174.887 176.094 0.026 0.000 1.035 431 V CA -1.230 61.079 62.300 0.015 0.000 0.873 431 V CB 1.654 33.482 31.823 0.008 0.000 0.992 431 V HN 0.466 nan 8.190 nan 0.000 0.428 432 L N 6.876 128.114 121.223 0.025 0.000 2.282 432 L HA 0.892 5.231 4.340 -0.001 0.000 0.288 432 L C 0.154 177.057 176.870 0.054 0.000 1.033 432 L CA 0.073 54.940 54.840 0.045 0.000 0.807 432 L CB 1.325 43.412 42.059 0.046 0.000 1.209 432 L HN 0.845 nan 8.230 nan 0.000 0.423 433 A N 6.851 129.728 122.820 0.094 0.000 2.328 433 A HA 0.593 4.913 4.320 -0.001 0.000 0.318 433 A C -0.864 176.842 177.584 0.203 0.000 1.347 433 A CA -0.507 51.627 52.037 0.162 0.000 0.842 433 A CB -0.005 19.095 19.000 0.167 0.000 1.148 433 A HN 0.700 nan 8.150 nan 0.000 0.499 434 L N 2.331 123.637 121.223 0.138 0.000 2.290 434 L HA 0.261 4.601 4.340 -0.001 0.000 0.284 434 L C 0.456 177.237 176.870 -0.149 0.000 1.078 434 L CA -0.639 54.225 54.840 0.039 0.000 0.815 434 L CB 0.922 42.998 42.059 0.029 0.000 1.162 434 L HN 0.708 nan 8.230 nan 0.000 0.435 435 N N 5.224 123.743 118.700 -0.301 0.000 3.229 435 N HA 0.241 4.981 4.740 -0.001 0.000 0.275 435 N C -0.372 174.925 175.510 -0.355 0.000 1.225 435 N CA -0.400 52.231 53.050 -0.698 0.000 1.119 435 N CB 0.002 38.136 38.487 -0.588 0.000 1.392 435 N HN 0.523 nan 8.380 nan 0.000 0.520 436 I N -1.058 119.353 120.570 -0.265 0.000 3.078 436 I HA 0.457 4.626 4.170 -0.001 0.000 0.318 436 I C -0.379 175.664 176.117 -0.124 0.000 1.016 436 I CA -0.884 60.334 61.300 -0.136 0.000 1.130 436 I CB 1.195 39.152 38.000 -0.072 0.000 1.397 436 I HN 0.273 nan 8.210 nan 0.000 0.570 437 Q N 2.105 121.863 119.800 -0.071 0.000 2.294 437 Q HA 0.525 4.864 4.340 -0.001 0.000 0.264 437 Q C -1.586 174.397 176.000 -0.028 0.000 0.992 437 Q CA -0.837 54.936 55.803 -0.051 0.000 0.747 437 Q CB 1.740 30.451 28.738 -0.045 0.000 1.262 437 Q HN 0.643 nan 8.270 nan 0.000 0.452 438 R N 1.975 122.463 120.500 -0.021 0.000 2.229 438 R HA 0.597 4.936 4.340 -0.001 0.000 0.328 438 R C 0.616 176.912 176.300 -0.007 0.000 1.009 438 R CA 0.282 56.375 56.100 -0.011 0.000 0.864 438 R CB 1.401 31.697 30.300 -0.006 0.000 1.085 438 R HN 1.017 nan 8.270 nan 0.000 0.453 439 G N 3.128 111.925 108.800 -0.006 0.000 2.574 439 G HA2 -0.406 3.553 3.960 -0.001 0.000 0.286 439 G HA3 -0.406 3.553 3.960 -0.001 0.000 0.286 439 G C 0.277 175.174 174.900 -0.005 0.000 1.212 439 G CA 0.530 45.628 45.100 -0.004 0.000 0.979 439 G HN 0.798 nan 8.290 nan 0.000 0.557 440 D N 0.508 120.907 120.400 -0.002 0.000 2.328 440 D HA 0.306 4.945 4.640 -0.001 0.000 0.226 440 D C 0.981 177.281 176.300 -0.001 0.000 1.066 440 D CA 0.840 54.839 54.000 -0.002 0.000 0.861 440 D CB -0.024 40.776 40.800 0.000 0.000 0.912 440 D HN 0.408 nan 8.370 nan 0.000 0.521 441 S N -0.652 115.047 115.700 -0.001 0.000 2.565 441 S HA 0.507 4.976 4.470 -0.001 0.000 0.290 441 S C -0.143 174.453 174.600 -0.006 0.000 1.150 441 S CA -0.598 57.603 58.200 0.002 0.000 1.058 441 S CB 1.797 65.001 63.200 0.006 0.000 1.032 441 S HN 0.077 nan 8.310 nan 0.000 0.510 442 T N 3.270 117.824 114.554 -0.001 0.000 2.779 442 T HA 0.630 4.979 4.350 -0.001 0.000 0.280 442 T C 0.021 174.721 174.700 0.001 0.000 0.987 442 T CA -0.472 61.616 62.100 -0.021 0.000 0.966 442 T CB 0.110 68.969 68.868 -0.014 0.000 0.933 442 T HN 0.603 nan 8.240 nan 0.000 0.442 443 I N -0.021 120.522 120.570 -0.046 0.000 3.457 443 I HA 0.781 4.950 4.170 -0.001 0.000 0.307 443 I C -1.785 174.284 176.117 -0.079 0.000 1.138 443 I CA -1.465 59.848 61.300 0.022 0.000 0.974 443 I CB 2.098 40.113 38.000 0.025 0.000 1.324 443 I HN 0.467 nan 8.210 nan 0.000 0.485 444 Y N 1.042 121.344 120.300 0.004 0.000 2.512 444 Y HA 0.711 5.260 4.550 -0.001 0.000 0.348 444 Y C -0.888 175.010 175.900 -0.003 0.000 0.990 444 Y CA -0.674 57.428 58.100 0.003 0.000 1.033 444 Y CB 2.416 40.878 38.460 0.003 0.000 1.259 444 Y HN 0.331 nan 8.280 nan 0.000 0.461 445 L N 4.313 125.617 121.223 0.135 0.000 2.381 445 L HA 0.562 4.901 4.340 -0.001 0.000 0.274 445 L C -1.203 175.706 176.870 0.065 0.000 0.988 445 L CA -0.664 54.216 54.840 0.067 0.000 0.824 445 L CB 1.750 43.816 42.059 0.010 0.000 1.263 445 L HN 0.437 nan 8.230 nan 0.000 0.410 446 L N 3.644 124.889 121.223 0.037 0.000 2.334 446 L HA 0.636 4.976 4.340 -0.001 0.000 0.275 446 L C -0.371 176.487 176.870 -0.020 0.000 1.036 446 L CA -0.369 54.483 54.840 0.020 0.000 0.807 446 L CB 1.868 43.937 42.059 0.017 0.000 1.231 446 L HN 0.562 nan 8.230 nan 0.000 0.438 447 M N 2.288 121.871 119.600 -0.028 0.000 2.464 447 M HA 0.442 4.921 4.480 -0.001 0.000 0.308 447 M C -0.672 175.610 176.300 -0.029 0.000 1.127 447 M CA -0.504 54.763 55.300 -0.056 0.000 0.913 447 M CB 2.218 34.752 32.600 -0.110 0.000 1.689 447 M HN 0.657 nan 8.290 nan 0.000 0.445 448 Q N 0.000 119.783 119.800 -0.028 0.000 2.315 448 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 448 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 448 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 448 Q HN 0.000 nan 8.270 nan 0.000 0.481