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_B 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 NLELQQSSQN DATA SEQUENCE QVDSSSIFNG 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 4.284 123.877 119.600 -0.011 0.000 2.404 12 M HA 0.627 5.107 4.480 0.000 0.000 0.338 12 M C -1.910 174.379 176.300 -0.019 0.000 1.150 12 M CA -1.837 53.454 55.300 -0.015 0.000 1.016 12 M CB 1.275 33.867 32.600 -0.014 0.000 1.672 12 M HN 0.499 nan 8.290 nan 0.000 0.448 13 P HA 0.264 nan 4.420 nan 0.000 0.269 13 P C -1.055 176.224 177.300 -0.035 0.000 1.209 13 P CA -0.242 62.838 63.100 -0.034 0.000 0.776 13 P CB 0.817 32.489 31.700 -0.047 0.000 0.876 14 S N 0.672 116.350 115.700 -0.036 0.000 2.552 14 S HA 0.298 4.768 4.470 0.000 0.000 0.272 14 S C 0.196 174.777 174.600 -0.032 0.000 1.150 14 S CA -0.692 57.488 58.200 -0.032 0.000 0.849 14 S CB 0.466 63.654 63.200 -0.021 0.000 1.113 14 S HN 0.270 nan 8.310 nan 0.000 0.458 15 L N 2.714 123.920 121.223 -0.029 0.000 2.509 15 L HA 0.233 4.573 4.340 0.000 0.000 0.222 15 L C 2.665 179.528 176.870 -0.012 0.000 1.123 15 L CA 0.850 55.677 54.840 -0.022 0.000 0.856 15 L CB -0.699 41.349 42.059 -0.020 0.000 0.985 15 L HN 0.844 nan 8.230 nan 0.000 0.456 16 A N 1.542 124.356 122.820 -0.010 0.000 1.884 16 A HA -0.194 4.126 4.320 0.000 0.000 0.219 16 A C -0.046 177.536 177.584 -0.004 0.000 1.197 16 A CA 2.045 54.079 52.037 -0.005 0.000 0.637 16 A CB -1.853 17.144 19.000 -0.005 0.000 0.827 16 A HN 0.261 nan 8.150 nan 0.000 0.450 17 P HA -0.224 nan 4.420 nan 0.000 0.214 17 P C 1.883 179.181 177.300 -0.002 0.000 1.163 17 P CA 1.678 64.776 63.100 -0.004 0.000 0.889 17 P CB -0.256 31.439 31.700 -0.007 0.000 0.790 18 M N -1.134 118.464 119.600 -0.003 0.000 2.175 18 M HA -0.097 4.383 4.480 0.000 0.000 0.264 18 M C 1.827 178.129 176.300 0.003 0.000 1.063 18 M CA 1.778 57.078 55.300 -0.000 0.000 1.119 18 M CB -1.162 31.438 32.600 -0.001 0.000 1.377 18 M HN -0.063 nan 8.290 nan 0.000 0.415 19 L N 0.463 121.687 121.223 0.002 0.000 2.109 19 L HA -0.184 4.156 4.340 0.000 0.000 0.207 19 L C 2.402 179.276 176.870 0.006 0.000 1.086 19 L CA 1.508 56.351 54.840 0.005 0.000 0.760 19 L CB -0.719 41.343 42.059 0.005 0.000 0.910 19 L HN 0.429 nan 8.230 nan 0.000 0.437 20 E N 0.565 120.768 120.200 0.005 0.000 2.265 20 E HA -0.236 4.114 4.350 0.000 0.000 0.196 20 E C 1.799 178.403 176.600 0.006 0.000 0.996 20 E CA 1.025 57.428 56.400 0.005 0.000 0.832 20 E CB -0.083 29.620 29.700 0.004 0.000 0.756 20 E HN 0.462 nan 8.360 nan 0.000 0.491 21 K N 0.481 120.884 120.400 0.005 0.000 2.186 21 K HA 0.033 4.353 4.320 0.000 0.000 0.202 21 K C 2.052 178.655 176.600 0.005 0.000 1.052 21 K CA 0.864 57.154 56.287 0.004 0.000 0.965 21 K CB 0.396 32.899 32.500 0.003 0.000 0.746 21 K HN 0.001 nan 8.250 nan 0.000 0.457 22 V N 1.360 121.278 119.914 0.006 0.000 2.426 22 V HA -0.121 3.999 4.120 0.000 0.000 0.242 22 V C 2.140 178.239 176.094 0.008 0.000 1.036 22 V CA 1.075 63.380 62.300 0.008 0.000 1.044 22 V CB -0.308 31.520 31.823 0.010 0.000 0.688 22 V HN 0.260 nan 8.190 nan 0.000 0.462 23 M N 0.088 119.694 119.600 0.010 0.000 2.124 23 M HA -0.241 4.239 4.480 0.000 0.000 0.253 23 M C -0.206 176.101 176.300 0.011 0.000 1.077 23 M CA 2.545 57.852 55.300 0.012 0.000 1.085 23 M CB -1.811 30.797 32.600 0.013 0.000 1.320 23 M HN 0.277 nan 8.290 nan 0.000 0.404 24 P HA -0.123 nan 4.420 nan 0.000 0.221 24 P C 1.474 178.775 177.300 0.002 0.000 1.145 24 P CA 1.325 64.430 63.100 0.009 0.000 0.795 24 P CB -0.086 31.618 31.700 0.007 0.000 0.775 25 S N -1.250 114.450 115.700 0.001 0.000 2.481 25 S HA 0.004 4.474 4.470 0.000 0.000 0.231 25 S C 0.741 175.340 174.600 -0.001 0.000 0.996 25 S CA 0.191 58.389 58.200 -0.003 0.000 0.942 25 S CB -0.429 62.771 63.200 0.000 0.000 0.768 25 S HN -0.167 nan 8.310 nan 0.000 0.520 26 V N 3.384 123.302 119.914 0.006 0.000 2.407 26 V HA 0.503 4.623 4.120 0.000 0.000 0.278 26 V C 0.165 176.265 176.094 0.011 0.000 1.037 26 V CA -0.541 61.765 62.300 0.009 0.000 0.900 26 V CB 1.098 32.929 31.823 0.013 0.000 0.983 26 V HN 0.308 nan 8.190 nan 0.000 0.459 27 V N 2.706 122.626 119.914 0.009 0.000 3.096 27 V HA 0.938 5.058 4.120 0.000 0.000 0.319 27 V C -0.062 176.043 176.094 0.019 0.000 1.103 27 V CA -0.612 61.697 62.300 0.016 0.000 1.016 27 V CB 2.327 34.155 31.823 0.009 0.000 1.090 27 V HN 0.859 nan 8.190 nan 0.000 0.449 28 S N 1.928 117.644 115.700 0.027 0.000 2.482 28 S HA 0.784 5.254 4.470 0.000 0.000 0.303 28 S C -0.656 173.961 174.600 0.028 0.000 1.091 28 S CA -0.659 57.556 58.200 0.024 0.000 1.057 28 S CB 1.170 64.386 63.200 0.027 0.000 1.031 28 S HN 0.761 nan 8.310 nan 0.000 0.485 29 I N 2.915 123.497 120.570 0.019 0.000 2.354 29 I HA 0.362 4.532 4.170 0.000 0.000 0.292 29 I C -0.373 175.757 176.117 0.023 0.000 0.989 29 I CA -0.718 60.595 61.300 0.021 0.000 1.188 29 I CB 1.224 39.231 38.000 0.012 0.000 1.342 29 I HN 0.605 nan 8.210 nan 0.000 0.457 30 N N 5.714 124.429 118.700 0.026 0.000 2.400 30 N HA 0.549 5.289 4.740 0.000 0.000 0.288 30 N C -1.068 174.449 175.510 0.013 0.000 1.024 30 N CA -0.348 52.715 53.050 0.022 0.000 0.894 30 N CB 2.930 41.429 38.487 0.020 0.000 1.173 30 N HN 0.190 nan 8.380 nan 0.000 0.487 31 V N 1.723 121.642 119.914 0.009 0.000 2.709 31 V HA 0.365 4.485 4.120 0.000 0.000 0.308 31 V C -0.431 175.604 176.094 -0.098 0.000 1.062 31 V CA -0.738 61.552 62.300 -0.017 0.000 0.901 31 V CB 2.477 34.321 31.823 0.034 0.000 1.003 31 V HN 0.563 nan 8.190 nan 0.000 0.425 32 E N 1.992 122.089 120.200 -0.171 0.000 2.222 32 E HA 0.773 5.123 4.350 0.000 0.000 0.267 32 E C -0.051 176.270 176.600 -0.465 0.000 0.884 32 E CA -0.472 55.740 56.400 -0.313 0.000 0.764 32 E CB 2.685 32.275 29.700 -0.184 0.000 1.169 32 E HN 0.889 nan 8.360 nan 0.000 0.413 33 G N 0.683 108.942 108.800 -0.902 0.000 2.782 33 G HA2 0.649 4.609 3.960 0.000 0.000 0.304 33 G HA3 0.649 4.609 3.960 0.000 0.000 0.304 33 G C -1.267 173.317 174.900 -0.527 0.000 1.315 33 G CA -0.562 44.074 45.100 -0.773 0.000 0.791 33 G HN 0.521 nan 8.290 nan 0.000 0.519 34 S N -1.793 113.908 115.700 0.002 0.000 2.537 34 S HA 0.820 5.290 4.470 0.000 0.000 0.271 34 S C -0.851 173.920 174.600 0.284 0.000 1.148 34 S CA -0.026 58.289 58.200 0.193 0.000 0.868 34 S CB 1.863 65.102 63.200 0.065 0.000 1.115 34 S HN 1.394 nan 8.310 nan 0.000 0.461 83 K N 0.999 121.453 120.400 0.090 0.000 2.174 83 K HA 0.998 5.318 4.320 0.000 0.000 0.275 83 K C -0.178 176.505 176.600 0.138 0.000 1.015 83 K CA 0.175 56.498 56.287 0.059 0.000 0.933 83 K CB 0.449 32.944 32.500 -0.008 0.000 1.025 83 K HN 1.671 nan 8.250 nan 0.000 0.463 84 F N -1.227 118.734 119.950 0.019 0.000 2.613 84 F HA 0.825 5.352 4.527 0.000 0.000 0.314 84 F C -0.591 175.222 175.800 0.021 0.000 1.075 84 F CA -1.674 56.339 58.000 0.021 0.000 0.945 84 F CB 1.758 40.772 39.000 0.024 0.000 1.310 84 F HN 0.365 nan 8.300 nan 0.000 0.467 85 M N 2.688 122.403 119.600 0.191 0.000 2.326 85 M HA 0.777 5.257 4.480 0.000 0.000 0.306 85 M C -1.000 175.436 176.300 0.227 0.000 1.054 85 M CA -0.817 54.533 55.300 0.083 0.000 0.922 85 M CB 2.200 34.822 32.600 0.036 0.000 1.632 85 M HN 0.994 nan 8.290 nan 0.000 0.436 86 A N 3.013 125.948 122.820 0.192 0.000 2.527 86 A HA 1.025 5.345 4.320 0.000 0.000 0.293 86 A C -1.619 176.023 177.584 0.095 0.000 1.117 86 A CA -0.701 51.443 52.037 0.180 0.000 0.723 86 A CB 1.879 21.036 19.000 0.262 0.000 1.313 86 A HN 0.835 nan 8.150 nan 0.000 0.411 87 L N -2.089 119.173 121.223 0.065 0.000 2.465 87 L HA 1.047 5.387 4.340 0.000 0.000 0.257 87 L C -0.029 176.847 176.870 0.009 0.000 0.988 87 L CA 0.241 55.102 54.840 0.035 0.000 0.827 87 L CB 1.414 43.492 42.059 0.032 0.000 1.397 87 L HN 1.412 nan 8.230 nan 0.000 0.410 88 G N -0.073 108.726 108.800 -0.002 0.000 2.793 88 G HA2 0.787 4.747 3.960 0.000 0.000 0.248 88 G HA3 0.787 4.747 3.960 0.000 0.000 0.248 88 G C -1.473 173.420 174.900 -0.012 0.000 1.198 88 G CA -0.214 44.873 45.100 -0.021 0.000 0.865 88 G HN 0.790 nan 8.290 nan 0.000 0.534 89 S N -1.937 113.753 115.700 -0.016 0.000 2.661 89 S HA 0.904 5.374 4.470 0.000 0.000 0.285 89 S C -0.267 174.330 174.600 -0.005 0.000 1.138 89 S CA -0.048 58.150 58.200 -0.004 0.000 0.855 89 S CB 1.906 65.107 63.200 0.001 0.000 1.136 89 S HN 1.548 nan 8.310 nan 0.000 0.484 90 G N -0.230 108.572 108.800 0.003 0.000 2.684 90 G HA2 0.639 4.599 3.960 0.000 0.000 0.290 90 G HA3 0.639 4.599 3.960 0.000 0.000 0.290 90 G C -2.037 172.867 174.900 0.007 0.000 1.425 90 G CA -0.531 44.571 45.100 0.004 0.000 0.822 90 G HN 0.650 nan 8.290 nan 0.000 0.482 91 V N 0.913 120.833 119.914 0.009 0.000 2.531 91 V HA 0.388 4.508 4.120 0.000 0.000 0.301 91 V C 0.021 176.121 176.094 0.009 0.000 1.034 91 V CA -0.616 61.689 62.300 0.009 0.000 0.865 91 V CB 1.704 33.535 31.823 0.014 0.000 0.995 91 V HN 0.670 nan 8.190 nan 0.000 0.424 92 I N 5.625 126.195 120.570 0.000 0.000 2.494 92 I HA 0.086 4.256 4.170 0.000 0.000 0.289 92 I C 0.854 176.979 176.117 0.014 0.000 1.106 92 I CA 0.023 61.321 61.300 -0.002 0.000 1.369 92 I CB 0.664 38.647 38.000 -0.030 0.000 1.410 92 I HN 0.550 nan 8.210 nan 0.000 0.523 93 I N 3.636 124.230 120.570 0.040 0.000 2.628 93 I HA 0.043 4.213 4.170 0.000 0.000 0.255 93 I C 0.820 176.973 176.117 0.060 0.000 1.119 93 I CA 1.209 62.538 61.300 0.047 0.000 1.448 93 I CB -0.500 37.532 38.000 0.052 0.000 1.133 93 I HN 0.529 nan 8.210 nan 0.000 0.438 94 D N 0.733 121.187 120.400 0.090 0.000 2.469 94 D HA 0.453 5.093 4.640 0.000 0.000 0.251 94 D C 0.852 177.134 176.300 -0.029 0.000 1.173 94 D CA -0.145 53.891 54.000 0.060 0.000 0.882 94 D CB 2.016 42.917 40.800 0.168 0.000 1.129 94 D HN 0.043 nan 8.370 nan 0.000 0.549 95 A N 3.667 126.463 122.820 -0.039 0.000 1.978 95 A HA -0.176 4.144 4.320 0.000 0.000 0.220 95 A C 1.587 179.111 177.584 -0.101 0.000 1.170 95 A CA 1.367 53.362 52.037 -0.070 0.000 0.636 95 A CB 0.019 18.989 19.000 -0.049 0.000 0.810 95 A HN 0.504 nan 8.150 nan 0.000 0.448 96 D N -0.289 120.054 120.400 -0.094 0.000 2.106 96 D HA -0.050 4.590 4.640 0.000 0.000 0.203 96 D C 1.758 177.949 176.300 -0.183 0.000 0.977 96 D CA 1.016 54.949 54.000 -0.111 0.000 0.844 96 D CB -0.186 40.566 40.800 -0.079 0.000 1.002 96 D HN 0.165 nan 8.370 nan 0.000 0.461 97 K N -0.041 120.195 120.400 -0.273 0.000 2.365 97 K HA 0.080 4.400 4.320 0.000 0.000 0.199 97 K C 1.149 177.413 176.600 -0.561 0.000 1.045 97 K CA 0.709 56.687 56.287 -0.515 0.000 0.962 97 K CB -0.016 31.924 32.500 -0.933 0.000 0.759 97 K HN 0.261 nan 8.250 nan 0.000 0.469 98 G N 1.510 110.087 108.800 -0.372 0.000 2.182 98 G HA2 -0.286 3.674 3.960 0.000 0.000 0.248 98 G HA3 -0.286 3.674 3.960 0.000 0.000 0.248 98 G C -0.355 174.427 174.900 -0.197 0.000 1.042 98 G CA -0.111 44.826 45.100 -0.272 0.000 0.775 98 G HN 0.348 nan 8.290 nan 0.000 0.501 99 Y N -0.977 119.284 120.300 -0.065 0.000 2.377 99 Y HA 0.425 4.975 4.550 0.000 0.000 0.330 99 Y C 0.770 176.639 175.900 -0.050 0.000 1.108 99 Y CA -0.826 57.244 58.100 -0.051 0.000 1.308 99 Y CB 1.411 39.845 38.460 -0.043 0.000 1.216 99 Y HN 0.065 nan 8.280 nan 0.000 0.518 100 V N 5.416 125.413 119.914 0.138 0.000 2.525 100 V HA 0.215 4.335 4.120 0.000 0.000 0.299 100 V C -0.547 175.571 176.094 0.040 0.000 1.034 100 V CA -0.882 61.452 62.300 0.057 0.000 0.863 100 V CB 1.841 33.677 31.823 0.021 0.000 0.999 100 V HN 0.551 nan 8.190 nan 0.000 0.423 101 V N 4.994 124.922 119.914 0.023 0.000 2.904 101 V HA 0.873 4.993 4.120 0.000 0.000 0.305 101 V C 0.187 176.286 176.094 0.007 0.000 1.067 101 V CA 0.769 63.074 62.300 0.009 0.000 1.044 101 V CB 1.976 33.801 31.823 0.004 0.000 1.050 101 V HN 1.121 nan 8.190 nan 0.000 0.475 102 T N 3.482 118.037 114.554 0.002 0.000 2.686 102 T HA 0.284 4.634 4.350 0.000 0.000 0.308 102 T C -0.931 173.757 174.700 -0.020 0.000 1.667 102 T CA -0.641 61.452 62.100 -0.011 0.000 0.987 102 T CB 0.904 69.758 68.868 -0.024 0.000 1.652 102 T HN 0.809 nan 8.240 nan 0.000 0.496 103 N N 1.932 120.592 118.700 -0.068 0.000 2.513 103 N HA 0.185 4.925 4.740 0.000 0.000 0.268 103 N C 1.131 176.570 175.510 -0.119 0.000 1.180 103 N CA -0.253 52.742 53.050 -0.091 0.000 0.948 103 N CB 0.653 38.977 38.487 -0.272 0.000 1.083 103 N HN 0.620 nan 8.380 nan 0.000 0.455 104 N N 1.510 120.215 118.700 0.008 0.000 2.272 104 N HA -0.229 4.511 4.740 0.000 0.000 0.185 104 N C 1.446 176.978 175.510 0.036 0.000 1.014 104 N CA 1.267 54.338 53.050 0.034 0.000 0.870 104 N CB 0.038 38.573 38.487 0.080 0.000 0.975 104 N HN 0.648 nan 8.380 nan 0.000 0.433 105 H N -1.742 117.355 119.070 0.044 0.000 2.556 105 H HA 0.106 4.662 4.556 0.000 0.000 0.268 105 H C 1.227 176.578 175.328 0.037 0.000 0.996 105 H CA 0.569 56.636 56.048 0.032 0.000 1.157 105 H CB -0.039 29.736 29.762 0.022 0.000 1.355 105 H HN 0.144 nan 8.280 nan 0.000 0.597 106 V N 0.629 120.341 119.914 -0.337 0.000 2.825 106 V HA -0.054 4.066 4.120 0.000 0.000 0.246 106 V C 2.051 178.136 176.094 -0.014 0.000 1.068 106 V CA 0.910 63.094 62.300 -0.194 0.000 1.088 106 V CB 0.579 32.251 31.823 -0.251 0.000 0.733 106 V HN 0.344 nan 8.190 nan 0.000 0.468 107 V N 0.036 119.949 119.914 -0.003 0.000 3.276 107 V HA 0.276 4.396 4.120 0.000 0.000 0.319 107 V C 0.230 176.377 176.094 0.089 0.000 1.427 107 V CA -0.110 62.220 62.300 0.050 0.000 1.102 107 V CB 0.361 32.198 31.823 0.024 0.000 1.020 107 V HN 0.526 nan 8.190 nan 0.000 0.456 108 D N 1.403 121.864 120.400 0.101 0.000 2.389 108 D HA 0.108 4.748 4.640 0.000 0.000 0.247 108 D C 0.554 176.966 176.300 0.188 0.000 1.128 108 D CA 0.557 54.627 54.000 0.116 0.000 0.884 108 D CB 0.372 41.227 40.800 0.092 0.000 1.194 108 D HN 0.326 nan 8.370 nan 0.000 0.441 109 N N 1.319 120.120 118.700 0.167 0.000 2.725 109 N HA -0.178 4.562 4.740 0.000 0.000 0.251 109 N C -1.305 174.353 175.510 0.248 0.000 1.031 109 N CA 0.967 54.146 53.050 0.214 0.000 0.720 109 N CB -1.394 37.246 38.487 0.255 0.000 0.930 109 N HN 0.454 nan 8.380 nan 0.000 0.543 110 A N -0.529 122.376 122.820 0.142 0.000 2.288 110 A HA 0.631 4.951 4.320 0.000 0.000 0.320 110 A C 1.426 179.018 177.584 0.013 0.000 1.217 110 A CA 0.151 52.223 52.037 0.058 0.000 0.840 110 A CB 0.719 19.755 19.000 0.060 0.000 1.179 110 A HN 0.342 nan 8.150 nan 0.000 0.504 111 T N -0.300 114.228 114.554 -0.044 0.000 2.939 111 T HA 0.181 4.531 4.350 0.000 0.000 0.254 111 T C 0.451 175.133 174.700 -0.029 0.000 1.041 111 T CA 0.905 62.986 62.100 -0.031 0.000 1.142 111 T CB -0.214 68.623 68.868 -0.053 0.000 0.874 111 T HN 0.391 nan 8.240 nan 0.000 0.452 112 V N 1.727 121.611 119.914 -0.050 0.000 2.540 112 V HA 0.576 4.696 4.120 0.000 0.000 0.302 112 V C -0.842 175.239 176.094 -0.022 0.000 1.035 112 V CA -1.083 61.198 62.300 -0.032 0.000 0.873 112 V CB 1.823 33.621 31.823 -0.041 0.000 0.992 112 V HN 0.400 nan 8.190 nan 0.000 0.428 113 I N 4.806 125.376 120.570 0.001 0.000 2.439 113 I HA 0.504 4.674 4.170 0.000 0.000 0.285 113 I C -0.390 175.743 176.117 0.028 0.000 1.021 113 I CA -0.507 60.801 61.300 0.014 0.000 1.091 113 I CB 1.690 39.704 38.000 0.024 0.000 1.242 113 I HN 0.454 nan 8.210 nan 0.000 0.439 114 K N 5.509 125.927 120.400 0.030 0.000 2.324 114 K HA 0.703 5.023 4.320 0.000 0.000 0.253 114 K C -1.202 175.435 176.600 0.061 0.000 0.932 114 K CA -0.851 55.465 56.287 0.049 0.000 0.799 114 K CB 3.345 35.865 32.500 0.034 0.000 1.154 114 K HN 0.226 nan 8.250 nan 0.000 0.425 115 V N 2.734 122.707 119.914 0.098 0.000 2.435 115 V HA 0.241 4.361 4.120 0.000 0.000 0.290 115 V C -0.388 175.792 176.094 0.144 0.000 1.030 115 V CA -0.676 61.683 62.300 0.099 0.000 0.881 115 V CB 1.532 33.403 31.823 0.079 0.000 0.983 115 V HN 0.716 nan 8.190 nan 0.000 0.445 116 Q N 4.350 124.211 119.800 0.103 0.000 2.333 116 Q HA 0.588 4.928 4.340 0.000 0.000 0.268 116 Q C -0.934 175.125 176.000 0.097 0.000 1.007 116 Q CA -0.576 55.292 55.803 0.109 0.000 0.810 116 Q CB 1.485 30.263 28.738 0.067 0.000 1.264 116 Q HN 0.702 nan 8.270 nan 0.000 0.452 117 L N 1.331 122.632 121.223 0.131 0.000 2.470 117 L HA 0.145 4.485 4.340 0.000 0.000 0.243 117 L C 1.692 178.601 176.870 0.064 0.000 1.227 117 L CA 0.118 55.013 54.840 0.092 0.000 0.824 117 L CB 0.344 42.478 42.059 0.124 0.000 1.175 117 L HN 0.852 nan 8.230 nan 0.000 0.503 118 S N -0.819 114.910 115.700 0.048 0.000 2.406 118 S HA -0.149 4.321 4.470 0.000 0.000 0.228 118 S C 1.050 175.673 174.600 0.038 0.000 1.020 118 S CA 0.917 59.139 58.200 0.037 0.000 0.965 118 S CB -0.521 62.695 63.200 0.028 0.000 0.798 118 S HN 0.836 nan 8.310 nan 0.000 0.488 119 D N 0.230 120.658 120.400 0.046 0.000 2.349 119 D HA 0.325 4.965 4.640 0.000 0.000 0.224 119 D C 1.418 177.742 176.300 0.040 0.000 1.029 119 D CA 0.623 54.647 54.000 0.041 0.000 0.879 119 D CB -0.484 40.343 40.800 0.044 0.000 0.906 119 D HN 0.584 nan 8.370 nan 0.000 0.528 120 G N -0.038 108.790 108.800 0.047 0.000 2.213 120 G HA2 -0.289 3.671 3.960 0.000 0.000 0.226 120 G HA3 -0.289 3.671 3.960 0.000 0.000 0.226 120 G C 0.302 175.224 174.900 0.037 0.000 0.992 120 G CA -0.303 44.819 45.100 0.037 0.000 0.632 120 G HN 0.386 nan 8.290 nan 0.000 0.511 121 R N 1.051 121.590 120.500 0.065 0.000 2.570 121 R HA 0.395 4.735 4.340 0.000 0.000 0.277 121 R C 0.284 176.627 176.300 0.071 0.000 1.039 121 R CA 0.429 56.555 56.100 0.045 0.000 1.065 121 R CB 0.457 30.848 30.300 0.151 0.000 0.964 121 R HN 0.230 nan 8.270 nan 0.000 0.428 122 K N 2.521 122.860 120.400 -0.101 0.000 2.123 122 K HA 0.445 4.765 4.320 0.000 0.000 0.259 122 K C -0.867 175.566 176.600 -0.279 0.000 0.960 122 K CA -0.403 55.854 56.287 -0.049 0.000 0.872 122 K CB 1.124 33.589 32.500 -0.059 0.000 1.079 122 K HN 0.244 nan 8.250 nan 0.000 0.440 123 F N -0.248 119.699 119.950 -0.005 0.000 2.664 123 F HA 0.286 4.813 4.527 -0.000 0.000 0.317 123 F C -0.106 175.690 175.800 -0.006 0.000 1.108 123 F CA -0.907 57.089 58.000 -0.007 0.000 0.957 123 F CB 1.693 40.687 39.000 -0.009 0.000 1.365 123 F HN 0.328 nan 8.300 nan 0.000 0.475 124 D N 0.877 121.394 120.400 0.195 0.000 2.185 124 D HA 0.654 5.294 4.640 0.000 0.000 0.247 124 D C -0.998 175.364 176.300 0.102 0.000 1.027 124 D CA -0.148 53.917 54.000 0.108 0.000 0.861 124 D CB 2.235 43.071 40.800 0.060 0.000 1.202 124 D HN 0.608 nan 8.370 nan 0.000 0.453 125 A N 0.944 123.805 122.820 0.068 0.000 2.401 125 A HA 0.711 5.031 4.320 0.000 0.000 0.310 125 A C -0.334 177.275 177.584 0.041 0.000 1.075 125 A CA -0.713 51.354 52.037 0.050 0.000 0.746 125 A CB 1.595 20.621 19.000 0.044 0.000 1.277 125 A HN 0.538 nan 8.150 nan 0.000 0.425 126 K N 1.202 121.626 120.400 0.040 0.000 2.270 126 K HA 0.737 5.057 4.320 0.000 0.000 0.255 126 K C -0.311 176.317 176.600 0.046 0.000 0.936 126 K CA -0.631 55.679 56.287 0.040 0.000 0.809 126 K CB 1.322 33.844 32.500 0.037 0.000 1.131 126 K HN 1.191 nan 8.250 nan 0.000 0.427 127 M N 2.348 121.973 119.600 0.042 0.000 2.250 127 M HA 0.146 4.626 4.480 0.000 0.000 0.337 127 M C 0.363 176.690 176.300 0.045 0.000 1.161 127 M CA 0.571 55.896 55.300 0.042 0.000 1.088 127 M CB 0.767 33.390 32.600 0.038 0.000 1.639 127 M HN 0.432 nan 8.290 nan 0.000 0.447 128 V N 2.543 122.482 119.914 0.040 0.000 3.090 128 V HA 0.537 4.657 4.120 0.000 0.000 0.237 128 V C 0.744 176.840 176.094 0.005 0.000 1.209 128 V CA 0.751 63.071 62.300 0.033 0.000 1.209 128 V CB 0.626 32.475 31.823 0.043 0.000 0.971 128 V HN 0.971 nan 8.190 nan 0.000 0.477 129 G N 0.607 109.405 108.800 -0.003 0.000 2.698 129 G HA2 0.653 4.613 3.960 0.000 0.000 0.293 129 G HA3 0.653 4.613 3.960 0.000 0.000 0.293 129 G C -1.710 173.191 174.900 0.002 0.000 1.437 129 G CA -0.568 44.528 45.100 -0.007 0.000 0.852 129 G HN 0.274 nan 8.290 nan 0.000 0.499 130 K N 0.129 120.534 120.400 0.008 0.000 2.543 130 K HA 0.601 4.921 4.320 0.000 0.000 0.255 130 K C -2.325 174.287 176.600 0.021 0.000 0.934 130 K CA -0.962 55.336 56.287 0.018 0.000 0.810 130 K CB 2.943 35.461 32.500 0.031 0.000 1.315 130 K HN 0.382 nan 8.250 nan 0.000 0.433 131 D N 3.773 124.189 120.400 0.028 0.000 2.375 131 D HA 0.318 4.958 4.640 0.000 0.000 0.259 131 D C -2.017 174.320 176.300 0.061 0.000 1.235 131 D CA -2.325 51.696 54.000 0.034 0.000 0.924 131 D CB 1.942 42.749 40.800 0.012 0.000 1.143 131 D HN 0.231 nan 8.370 nan 0.000 0.529 132 P HA -0.125 nan 4.420 nan 0.000 0.217 132 P C 1.437 178.794 177.300 0.095 0.000 1.148 132 P CA 0.712 63.861 63.100 0.081 0.000 0.828 132 P CB 0.341 32.083 31.700 0.070 0.000 0.783 133 R N -0.151 120.420 120.500 0.118 0.000 2.120 133 R HA -0.036 4.304 4.340 0.000 0.000 0.234 133 R C 1.996 178.423 176.300 0.212 0.000 1.123 133 R CA 1.931 58.139 56.100 0.180 0.000 0.975 133 R CB -1.247 29.256 30.300 0.337 0.000 0.866 133 R HN 0.348 nan 8.270 nan 0.000 0.446 134 S N -0.854 114.940 115.700 0.158 0.000 2.559 134 S HA 0.046 4.516 4.470 0.000 0.000 0.226 134 S C 0.238 174.896 174.600 0.097 0.000 1.000 134 S CA 0.058 58.324 58.200 0.109 0.000 0.948 134 S CB 0.472 63.697 63.200 0.043 0.000 0.870 134 S HN 0.175 nan 8.310 nan 0.000 0.497 135 D N 0.659 121.128 120.400 0.115 0.000 2.870 135 D HA -0.134 4.506 4.640 0.000 0.000 0.228 135 D C -0.935 175.440 176.300 0.125 0.000 1.147 135 D CA 0.513 54.605 54.000 0.153 0.000 0.757 135 D CB -1.449 39.483 40.800 0.221 0.000 1.091 135 D HN 0.433 nan 8.370 nan 0.000 0.429 136 I N 0.478 121.093 120.570 0.076 0.000 2.406 136 I HA 0.686 4.856 4.170 0.000 0.000 0.290 136 I C 0.684 176.816 176.117 0.025 0.000 0.999 136 I CA -0.826 60.501 61.300 0.045 0.000 1.124 136 I CB 1.210 39.225 38.000 0.025 0.000 1.289 136 I HN 0.141 nan 8.210 nan 0.000 0.441 137 A N 6.530 129.358 122.820 0.014 0.000 2.423 137 A HA 0.875 5.195 4.320 0.000 0.000 0.304 137 A C -1.557 176.025 177.584 -0.004 0.000 1.104 137 A CA -0.555 51.486 52.037 0.006 0.000 0.757 137 A CB 2.162 21.168 19.000 0.010 0.000 1.313 137 A HN 0.543 nan 8.150 nan 0.000 0.423 138 L N 2.303 123.521 121.223 -0.009 0.000 2.381 138 L HA 0.770 5.110 4.340 0.000 0.000 0.274 138 L C -0.604 176.277 176.870 0.018 0.000 0.988 138 L CA -0.403 54.429 54.840 -0.014 0.000 0.824 138 L CB 1.295 43.309 42.059 -0.074 0.000 1.263 138 L HN 0.744 nan 8.230 nan 0.000 0.410 139 I N 0.974 121.572 120.570 0.047 0.000 3.023 139 I HA 0.672 4.842 4.170 0.000 0.000 0.312 139 I C -1.058 175.136 176.117 0.128 0.000 1.056 139 I CA -0.809 60.533 61.300 0.070 0.000 1.033 139 I CB 2.043 40.071 38.000 0.046 0.000 1.233 139 I HN 0.773 nan 8.210 nan 0.000 0.462 140 Q N 2.653 122.517 119.800 0.107 0.000 2.304 140 Q HA 0.526 4.866 4.340 0.000 0.000 0.270 140 Q C -1.454 174.547 176.000 0.002 0.000 1.035 140 Q CA -0.754 55.097 55.803 0.081 0.000 0.781 140 Q CB 2.376 31.174 28.738 0.100 0.000 1.261 140 Q HN 0.723 nan 8.270 nan 0.000 0.444 141 I N 3.893 124.427 120.570 -0.061 0.000 2.618 141 I HA -0.010 4.160 4.170 0.000 0.000 0.284 141 I C 0.271 176.358 176.117 -0.050 0.000 1.146 141 I CA -0.067 61.185 61.300 -0.079 0.000 1.425 141 I CB 0.709 38.566 38.000 -0.238 0.000 1.383 141 I HN 0.465 nan 8.210 nan 0.000 0.562 142 Q N 5.910 125.732 119.800 0.038 0.000 2.286 142 Q HA 0.154 4.494 4.340 0.000 0.000 0.257 142 Q C -0.099 175.973 176.000 0.119 0.000 0.941 142 Q CA -0.260 55.577 55.803 0.056 0.000 0.912 142 Q CB 0.768 29.546 28.738 0.068 0.000 1.192 142 Q HN 0.497 nan 8.270 nan 0.000 0.410 143 N N 1.079 119.820 118.700 0.069 0.000 2.681 143 N HA -0.126 4.614 4.740 0.000 0.000 0.259 143 N C -2.602 172.987 175.510 0.131 0.000 1.066 143 N CA 0.214 53.324 53.050 0.100 0.000 0.717 143 N CB -0.958 37.607 38.487 0.130 0.000 0.885 143 N HN 0.347 nan 8.380 nan 0.000 0.547 144 P HA 0.141 nan 4.420 nan 0.000 0.271 144 P C -0.290 176.982 177.300 -0.047 0.000 1.233 144 P CA 0.610 63.623 63.100 -0.146 0.000 0.764 144 P CB 0.548 32.138 31.700 -0.183 0.000 0.825 145 K N 3.126 123.523 120.400 -0.005 0.000 2.545 145 K HA 0.282 4.602 4.320 0.000 0.000 0.252 145 K C -0.463 176.161 176.600 0.039 0.000 0.948 145 K CA -0.719 55.609 56.287 0.068 0.000 0.827 145 K CB 0.948 33.553 32.500 0.174 0.000 1.128 145 K HN 0.207 nan 8.250 nan 0.000 0.429 146 N N 2.518 121.220 118.700 0.003 0.000 2.681 146 N HA -0.180 4.560 4.740 0.000 0.000 0.259 146 N C -1.282 174.215 175.510 -0.021 0.000 1.066 146 N CA 0.544 53.596 53.050 0.003 0.000 0.717 146 N CB -0.862 37.645 38.487 0.033 0.000 0.885 146 N HN 0.568 nan 8.380 nan 0.000 0.547 147 L N -0.239 120.947 121.223 -0.061 0.000 2.416 147 L HA 0.589 4.929 4.340 0.000 0.000 0.263 147 L C 0.776 177.616 176.870 -0.050 0.000 1.065 147 L CA -0.660 54.130 54.840 -0.083 0.000 0.798 147 L CB 1.515 43.489 42.059 -0.142 0.000 1.267 147 L HN 0.138 nan 8.230 nan 0.000 0.467 148 T N 0.930 115.458 114.554 -0.044 0.000 2.890 148 T HA 0.570 4.920 4.350 0.000 0.000 0.295 148 T C -0.324 174.362 174.700 -0.024 0.000 0.993 148 T CA -0.468 61.617 62.100 -0.026 0.000 0.979 148 T CB 1.567 70.426 68.868 -0.014 0.000 0.967 148 T HN 0.640 nan 8.240 nan 0.000 0.441 149 A N 3.506 126.315 122.820 -0.019 0.000 2.271 149 A HA 0.840 5.160 4.320 0.000 0.000 0.288 149 A C -0.151 177.432 177.584 -0.002 0.000 1.094 149 A CA -0.709 51.322 52.037 -0.010 0.000 0.828 149 A CB 0.464 19.461 19.000 -0.005 0.000 1.091 149 A HN 0.891 nan 8.150 nan 0.000 0.493 150 I N 0.204 120.776 120.570 0.003 0.000 2.498 150 I HA 0.358 4.528 4.170 0.000 0.000 0.301 150 I C 0.200 176.321 176.117 0.007 0.000 0.984 150 I CA -0.696 60.608 61.300 0.006 0.000 1.204 150 I CB 1.254 39.259 38.000 0.009 0.000 1.362 150 I HN 0.697 nan 8.210 nan 0.000 0.471 151 K N 7.731 128.135 120.400 0.007 0.000 2.234 151 K HA 0.392 4.712 4.320 0.000 0.000 0.282 151 K C -0.940 175.665 176.600 0.009 0.000 1.039 151 K CA -0.516 55.776 56.287 0.007 0.000 0.928 151 K CB 0.916 33.420 32.500 0.007 0.000 1.039 151 K HN 0.613 nan 8.250 nan 0.000 0.470 152 M N 2.979 122.584 119.600 0.008 0.000 2.249 152 M HA 0.303 4.783 4.480 0.000 0.000 0.351 152 M C -0.057 176.248 176.300 0.009 0.000 1.180 152 M CA -0.526 54.780 55.300 0.009 0.000 1.127 152 M CB 1.752 34.356 32.600 0.007 0.000 1.546 152 M HN 0.676 nan 8.290 nan 0.000 0.461 153 A N 1.221 124.049 122.820 0.012 0.000 2.299 153 A HA 0.423 4.743 4.320 0.000 0.000 0.332 153 A C -0.835 176.755 177.584 0.011 0.000 1.131 153 A CA -0.666 51.378 52.037 0.012 0.000 0.844 153 A CB 0.775 19.785 19.000 0.016 0.000 1.251 153 A HN 0.736 nan 8.150 nan 0.000 0.486 154 D N 0.884 121.290 120.400 0.009 0.000 2.344 154 D HA 0.170 4.810 4.640 0.000 0.000 0.253 154 D C 1.506 177.812 176.300 0.010 0.000 1.255 154 D CA 0.742 54.747 54.000 0.007 0.000 0.894 154 D CB 0.579 41.382 40.800 0.005 0.000 1.067 154 D HN 0.438 nan 8.370 nan 0.000 0.492 155 S N 2.536 118.243 115.700 0.011 0.000 2.440 155 S HA -0.192 4.278 4.470 0.000 0.000 0.238 155 S C 1.133 175.742 174.600 0.014 0.000 1.010 155 S CA 0.596 58.806 58.200 0.017 0.000 0.972 155 S CB 0.036 63.248 63.200 0.020 0.000 0.774 155 S HN 0.417 nan 8.310 nan 0.000 0.501 156 D N 1.836 122.241 120.400 0.008 0.000 2.378 156 D HA 0.222 4.862 4.640 0.000 0.000 0.227 156 D C 1.642 177.947 176.300 0.008 0.000 1.012 156 D CA 0.900 54.903 54.000 0.006 0.000 0.905 156 D CB -0.159 40.642 40.800 0.001 0.000 0.895 156 D HN 0.637 nan 8.370 nan 0.000 0.532 157 A N -0.133 122.693 122.820 0.010 0.000 2.220 157 A HA 0.158 4.478 4.320 0.000 0.000 0.211 157 A C 1.088 178.679 177.584 0.011 0.000 1.176 157 A CA -0.252 51.791 52.037 0.010 0.000 0.834 157 A CB 0.015 19.021 19.000 0.011 0.000 0.868 157 A HN 0.128 nan 8.150 nan 0.000 0.488 158 L N 1.186 122.417 121.223 0.013 0.000 2.485 158 L HA 0.136 4.476 4.340 0.000 0.000 0.275 158 L C 0.255 177.129 176.870 0.008 0.000 1.207 158 L CA 0.369 55.217 54.840 0.013 0.000 0.855 158 L CB 0.326 42.397 42.059 0.019 0.000 1.114 158 L HN 0.359 nan 8.230 nan 0.000 0.485 159 R N 2.105 122.604 120.500 -0.001 0.000 2.621 159 R HA 0.385 4.725 4.340 0.000 0.000 0.284 159 R C -1.231 175.055 176.300 -0.022 0.000 0.998 159 R CA -1.056 55.039 56.100 -0.007 0.000 0.895 159 R CB 2.077 32.372 30.300 -0.009 0.000 1.195 159 R HN 0.251 nan 8.270 nan 0.000 0.450 160 V N 2.416 122.318 119.914 -0.020 0.000 2.539 160 V HA 0.082 4.202 4.120 0.000 0.000 0.300 160 V C 1.361 177.416 176.094 -0.066 0.000 1.019 160 V CA 2.099 64.378 62.300 -0.036 0.000 1.160 160 V CB 0.513 32.322 31.823 -0.023 0.000 0.901 160 V HN 1.205 nan 8.190 nan 0.000 0.481 161 G N 3.853 112.587 108.800 -0.110 0.000 2.316 161 G HA2 -0.156 3.804 3.960 0.000 0.000 0.203 161 G HA3 -0.156 3.804 3.960 0.000 0.000 0.203 161 G C -0.071 174.658 174.900 -0.285 0.000 0.999 161 G CA -0.172 44.818 45.100 -0.185 0.000 0.649 161 G HN 0.631 nan 8.290 nan 0.000 0.489 162 D N 0.666 120.965 120.400 -0.170 0.000 2.443 162 D HA 0.364 5.004 4.640 0.000 0.000 0.239 162 D C 0.277 176.479 176.300 -0.163 0.000 1.136 162 D CA 0.331 54.254 54.000 -0.127 0.000 0.879 162 D CB 0.294 41.077 40.800 -0.028 0.000 1.195 162 D HN 0.317 nan 8.370 nan 0.000 0.443 163 Y N 0.395 120.697 120.300 0.004 0.000 2.346 163 Y HA 0.236 4.786 4.550 -0.000 0.000 0.330 163 Y C 1.379 177.281 175.900 0.003 0.000 1.178 163 Y CA -0.134 57.968 58.100 0.002 0.000 1.331 163 Y CB 0.945 39.407 38.460 0.002 0.000 1.253 163 Y HN 0.172 nan 8.280 nan 0.000 0.529 164 T N -0.426 114.225 114.554 0.163 0.000 2.907 164 T HA 0.790 5.140 4.350 0.000 0.000 0.292 164 T C -1.302 173.445 174.700 0.078 0.000 1.043 164 T CA -0.876 61.278 62.100 0.090 0.000 1.003 164 T CB 1.462 70.358 68.868 0.047 0.000 1.084 164 T HN 0.318 nan 8.240 nan 0.000 0.483 165 V N 1.550 121.497 119.914 0.054 0.000 2.531 165 V HA 0.785 4.905 4.120 0.000 0.000 0.301 165 V C 0.111 176.223 176.094 0.031 0.000 1.034 165 V CA -0.932 61.392 62.300 0.040 0.000 0.865 165 V CB 1.424 33.266 31.823 0.032 0.000 0.995 165 V HN 1.345 nan 8.190 nan 0.000 0.424 166 A N 6.363 129.199 122.820 0.025 0.000 2.317 166 A HA 0.933 5.253 4.320 0.000 0.000 0.327 166 A C -0.740 176.856 177.584 0.021 0.000 1.178 166 A CA -0.463 51.587 52.037 0.021 0.000 0.817 166 A CB 0.610 19.619 19.000 0.015 0.000 1.189 166 A HN 0.775 nan 8.150 nan 0.000 0.489 167 I N 2.040 122.622 120.570 0.021 0.000 2.478 167 I HA 0.677 4.847 4.170 0.000 0.000 0.287 167 I C 0.512 176.640 176.117 0.018 0.000 1.042 167 I CA -0.251 61.061 61.300 0.020 0.000 1.067 167 I CB 2.257 40.269 38.000 0.019 0.000 1.233 167 I HN 0.850 nan 8.210 nan 0.000 0.431 168 G N 3.790 112.601 108.800 0.018 0.000 2.570 168 G HA2 0.232 4.192 3.960 0.000 0.000 0.310 168 G HA3 0.232 4.192 3.960 0.000 0.000 0.310 168 G C -1.828 173.082 174.900 0.016 0.000 1.266 168 G CA -0.415 44.693 45.100 0.013 0.000 0.825 168 G HN 0.428 nan 8.290 nan 0.000 0.483 169 N N 1.246 119.950 118.700 0.007 0.000 2.841 169 N HA 0.475 5.215 4.740 0.000 0.000 0.257 169 N C -2.879 172.629 175.510 -0.004 0.000 1.396 169 N CA -1.627 51.432 53.050 0.015 0.000 0.823 169 N CB 1.656 40.153 38.487 0.018 0.000 1.162 169 N HN 0.045 nan 8.380 nan 0.000 0.503 170 P HA 0.196 nan 4.420 nan 0.000 0.271 170 P C -0.362 177.005 177.300 0.112 0.000 1.233 170 P CA 0.012 63.091 63.100 -0.034 0.000 0.764 170 P CB -0.201 31.575 31.700 0.126 0.000 0.825 171 F N 2.100 122.066 119.950 0.027 0.000 3.100 171 F HA -0.239 4.288 4.527 -0.000 0.000 0.283 171 F C 1.586 177.401 175.800 0.025 0.000 0.900 171 F CA 1.069 59.084 58.000 0.026 0.000 1.010 171 F CB -2.623 36.390 39.000 0.022 0.000 1.029 171 F HN 0.646 nan 8.300 nan 0.000 0.637 172 G N -0.351 108.519 108.800 0.116 0.000 2.180 172 G HA2 -0.373 3.587 3.960 0.000 0.000 0.263 172 G HA3 -0.373 3.587 3.960 0.000 0.000 0.263 172 G C 1.020 175.976 174.900 0.093 0.000 0.989 172 G CA 0.447 45.599 45.100 0.087 0.000 0.692 172 G HN 0.581 nan 8.290 nan 0.000 0.526 173 L N -0.382 120.913 121.223 0.120 0.000 2.187 173 L HA 0.265 4.605 4.340 0.000 0.000 0.213 173 L C 1.843 178.752 176.870 0.065 0.000 1.100 173 L CA 1.477 56.373 54.840 0.094 0.000 0.765 173 L CB -0.494 41.631 42.059 0.110 0.000 0.904 173 L HN 1.180 nan 8.230 nan 0.000 0.437 174 G N -0.604 108.232 108.800 0.060 0.000 2.353 174 G HA2 -0.154 3.806 3.960 0.000 0.000 0.615 174 G HA3 -0.154 3.806 3.960 0.000 0.000 0.615 174 G C -0.887 174.038 174.900 0.042 0.000 1.280 174 G CA -0.754 44.373 45.100 0.045 0.000 1.000 174 G HN 0.029 nan 8.290 nan 0.000 0.516 175 E N 0.160 120.381 120.200 0.035 0.000 2.498 175 E HA 0.386 4.736 4.350 0.000 0.000 0.252 175 E C -0.268 176.351 176.600 0.032 0.000 1.025 175 E CA 0.603 57.021 56.400 0.031 0.000 0.938 175 E CB 0.126 29.842 29.700 0.027 0.000 0.947 175 E HN 0.422 nan 8.360 nan 0.000 0.478 176 T N 3.736 118.310 114.554 0.034 0.000 2.824 176 T HA 0.352 4.702 4.350 0.000 0.000 0.282 176 T C -0.756 173.962 174.700 0.030 0.000 0.993 176 T CA -0.629 61.493 62.100 0.036 0.000 0.967 176 T CB 1.477 70.376 68.868 0.051 0.000 0.960 176 T HN 0.184 nan 8.240 nan 0.000 0.441 177 V N 4.189 124.119 119.914 0.026 0.000 2.435 177 V HA 0.749 4.869 4.120 0.000 0.000 0.290 177 V C 0.432 176.540 176.094 0.023 0.000 1.030 177 V CA -0.640 61.673 62.300 0.023 0.000 0.881 177 V CB 1.640 33.474 31.823 0.018 0.000 0.983 177 V HN 1.130 nan 8.190 nan 0.000 0.445 178 T N 0.973 115.541 114.554 0.023 0.000 2.901 178 T HA 0.830 5.180 4.350 0.000 0.000 0.293 178 T C -0.316 174.398 174.700 0.025 0.000 1.084 178 T CA -0.537 61.577 62.100 0.023 0.000 1.008 178 T CB 2.058 70.941 68.868 0.024 0.000 1.170 178 T HN 0.784 nan 8.240 nan 0.000 0.509 179 S N -0.570 115.147 115.700 0.028 0.000 2.745 179 S HA 1.042 5.512 4.470 0.000 0.000 0.306 179 S C 0.140 174.770 174.600 0.051 0.000 1.137 179 S CA -0.279 57.946 58.200 0.042 0.000 0.900 179 S CB 1.525 64.750 63.200 0.042 0.000 1.176 179 S HN 1.892 nan 8.310 nan 0.000 0.520 180 G N -0.251 108.599 108.800 0.083 0.000 2.356 180 G HA2 0.458 4.418 3.960 0.000 0.000 0.281 180 G HA3 0.458 4.418 3.960 0.000 0.000 0.281 180 G C -1.568 173.387 174.900 0.091 0.000 1.246 180 G CA -0.281 44.863 45.100 0.074 0.000 0.889 180 G HN 1.605 nan 8.290 nan 0.000 0.486 181 I N -2.211 118.362 120.570 0.005 0.000 3.074 181 I HA 0.790 4.960 4.170 0.000 0.000 0.310 181 I C -0.473 175.603 176.117 -0.067 0.000 1.153 181 I CA -1.450 59.805 61.300 -0.074 0.000 0.993 181 I CB 2.096 39.980 38.000 -0.193 0.000 1.237 181 I HN 0.361 nan 8.210 nan 0.000 0.443 182 V N 3.614 123.482 119.914 -0.078 0.000 2.409 182 V HA 0.036 4.156 4.120 0.000 0.000 0.270 182 V C 1.198 177.258 176.094 -0.057 0.000 1.019 182 V CA 0.443 62.713 62.300 -0.051 0.000 1.066 182 V CB 0.189 31.990 31.823 -0.036 0.000 1.021 182 V HN 0.922 nan 8.190 nan 0.000 0.476 183 S N 3.243 118.911 115.700 -0.053 0.000 2.377 183 S HA 0.299 4.769 4.470 0.000 0.000 0.223 183 S C 0.740 175.328 174.600 -0.020 0.000 1.030 183 S CA 1.020 59.191 58.200 -0.049 0.000 0.970 183 S CB 0.163 63.320 63.200 -0.071 0.000 0.830 183 S HN 1.031 nan 8.310 nan 0.000 0.473 184 A N -0.256 122.565 122.820 0.002 0.000 2.586 184 A HA 0.741 5.061 4.320 0.000 0.000 0.290 184 A C -1.918 175.705 177.584 0.065 0.000 1.086 184 A CA -0.765 51.293 52.037 0.036 0.000 0.665 184 A CB 0.629 19.663 19.000 0.057 0.000 1.279 184 A HN 0.187 nan 8.150 nan 0.000 0.423 185 L N -0.276 120.991 121.223 0.073 0.000 2.333 185 L HA 0.695 5.035 4.340 0.000 0.000 0.263 185 L C 1.258 178.186 176.870 0.096 0.000 1.014 185 L CA -0.101 54.790 54.840 0.086 0.000 0.820 185 L CB 2.051 44.143 42.059 0.055 0.000 1.352 185 L HN 1.813 nan 8.230 nan 0.000 0.421 186 G N 0.681 109.540 108.800 0.099 0.000 2.203 186 G HA2 -0.228 3.732 3.960 0.000 0.000 0.263 186 G HA3 -0.228 3.732 3.960 0.000 0.000 0.263 186 G C 0.288 175.248 174.900 0.101 0.000 1.012 186 G CA -0.155 44.990 45.100 0.075 0.000 0.749 186 G HN 0.394 nan 8.290 nan 0.000 0.512 187 R N 0.491 121.099 120.500 0.179 0.000 2.537 187 R HA 0.513 4.853 4.340 0.000 0.000 0.280 187 R C 0.638 177.046 176.300 0.179 0.000 1.058 187 R CA 0.936 57.161 56.100 0.208 0.000 1.057 187 R CB 0.935 31.447 30.300 0.353 0.000 0.973 187 R HN 0.981 nan 8.270 nan 0.000 0.438 188 S N -1.060 114.699 115.700 0.100 0.000 2.587 188 S HA 0.665 5.136 4.470 0.000 0.000 0.269 188 S C 0.346 174.958 174.600 0.020 0.000 1.154 188 S CA -0.175 58.056 58.200 0.051 0.000 0.824 188 S CB 2.118 65.314 63.200 -0.007 0.000 1.118 188 S HN 0.709 nan 8.310 nan 0.000 0.462 189 G N -0.122 108.679 108.800 0.001 0.000 2.318 189 G HA2 -0.150 3.810 3.960 0.000 0.000 0.172 189 G HA3 -0.150 3.810 3.960 0.000 0.000 0.172 189 G C 0.579 175.459 174.900 -0.033 0.000 1.002 189 G CA -0.014 45.079 45.100 -0.013 0.000 0.697 189 G HN 0.809 nan 8.290 nan 0.000 0.483 190 L N -0.235 120.960 121.223 -0.046 0.000 2.083 190 L HA 0.159 4.499 4.340 0.000 0.000 0.209 190 L C 0.981 177.829 176.870 -0.038 0.000 1.083 190 L CA 1.331 56.126 54.840 -0.075 0.000 0.752 190 L CB -0.161 41.819 42.059 -0.133 0.000 0.899 190 L HN 0.268 nan 8.230 nan 0.000 0.433 191 N N -0.709 117.981 118.700 -0.016 0.000 2.594 191 N HA 0.286 5.026 4.740 0.000 0.000 0.280 191 N C 0.266 175.751 175.510 -0.042 0.000 1.156 191 N CA 0.173 53.208 53.050 -0.026 0.000 0.831 191 N CB 1.704 40.180 38.487 -0.019 0.000 1.379 191 N HN -0.001 nan 8.380 nan 0.000 0.536 192 A N 2.412 125.208 122.820 -0.041 0.000 2.186 192 A HA -0.162 4.158 4.320 0.000 0.000 0.219 192 A C 1.486 179.022 177.584 -0.081 0.000 1.159 192 A CA 1.678 53.687 52.037 -0.046 0.000 0.680 192 A CB -0.266 18.717 19.000 -0.028 0.000 0.787 192 A HN 0.816 nan 8.150 nan 0.000 0.467 193 E N -0.773 119.372 120.200 -0.091 0.000 2.447 193 E HA 0.030 4.380 4.350 0.000 0.000 0.195 193 E C -0.176 176.293 176.600 -0.219 0.000 1.028 193 E CA -0.294 56.027 56.400 -0.132 0.000 0.876 193 E CB -0.095 29.557 29.700 -0.081 0.000 0.885 193 E HN 0.392 nan 8.360 nan 0.000 0.500 194 N N 0.936 119.531 118.700 -0.174 0.000 2.508 194 N HA 0.132 4.872 4.740 0.000 0.000 0.285 194 N C -1.251 174.098 175.510 -0.267 0.000 1.144 194 N CA -0.406 52.541 53.050 -0.171 0.000 0.978 194 N CB 0.501 38.959 38.487 -0.047 0.000 1.180 194 N HN 0.097 nan 8.380 nan 0.000 0.484 195 Y N 0.648 120.896 120.300 -0.087 0.000 2.585 195 Y HA 0.112 4.662 4.550 0.000 0.000 0.354 195 Y C 0.579 176.341 175.900 -0.231 0.000 1.024 195 Y CA -0.262 57.760 58.100 -0.131 0.000 1.321 195 Y CB -0.073 38.322 38.460 -0.109 0.000 1.151 195 Y HN 0.345 nan 8.280 nan 0.000 0.525 196 E N 1.291 121.370 120.200 -0.202 0.000 2.241 196 E HA 0.311 4.661 4.350 0.000 0.000 0.263 196 E C -1.123 175.224 176.600 -0.422 0.000 0.882 196 E CA -0.974 55.099 56.400 -0.544 0.000 0.769 196 E CB 1.532 30.835 29.700 -0.662 0.000 1.185 196 E HN 0.363 nan 8.360 nan 0.000 0.415 197 N N 3.461 121.894 118.700 -0.446 0.000 2.610 197 N HA 0.181 4.921 4.740 0.000 0.000 0.307 197 N C -1.460 173.994 175.510 -0.093 0.000 1.813 197 N CA -0.560 52.377 53.050 -0.189 0.000 0.901 197 N CB 0.059 38.483 38.487 -0.105 0.000 1.354 197 N HN 0.316 nan 8.380 nan 0.000 0.491 198 F N 0.721 120.709 119.950 0.063 0.000 2.626 198 F HA 0.125 4.652 4.527 -0.000 0.000 0.354 198 F C 1.254 177.139 175.800 0.142 0.000 1.168 198 F CA 0.171 58.246 58.000 0.125 0.000 1.368 198 F CB 0.377 39.492 39.000 0.191 0.000 1.092 198 F HN 0.029 nan 8.300 nan 0.000 0.612 199 I N 1.994 122.789 120.570 0.375 0.000 2.385 199 I HA 0.242 4.412 4.170 0.000 0.000 0.294 199 I C -0.166 176.067 176.117 0.193 0.000 0.988 199 I CA -0.637 60.795 61.300 0.219 0.000 1.265 199 I CB 1.422 39.506 38.000 0.139 0.000 1.388 199 I HN 0.525 nan 8.210 nan 0.000 0.480 200 Q N 4.221 124.079 119.800 0.096 0.000 2.274 200 Q HA 0.529 4.869 4.340 0.000 0.000 0.260 200 Q C -0.914 175.019 176.000 -0.112 0.000 0.974 200 Q CA -0.392 55.357 55.803 -0.089 0.000 0.876 200 Q CB 1.956 30.644 28.738 -0.084 0.000 1.297 200 Q HN 0.691 nan 8.270 nan 0.000 0.446 201 T N 1.232 115.672 114.554 -0.190 0.000 2.956 201 T HA 0.170 4.520 4.350 0.000 0.000 0.312 201 T C -0.567 174.048 174.700 -0.141 0.000 1.151 201 T CA -0.627 61.400 62.100 -0.122 0.000 1.024 201 T CB 0.950 69.777 68.868 -0.069 0.000 1.140 201 T HN 0.777 nan 8.240 nan 0.000 0.473 202 D N 2.171 122.516 120.400 -0.091 0.000 2.328 202 D HA 0.228 4.868 4.640 0.000 0.000 0.226 202 D C 0.821 177.094 176.300 -0.046 0.000 1.066 202 D CA -0.250 53.706 54.000 -0.074 0.000 0.861 202 D CB -0.288 40.482 40.800 -0.050 0.000 0.912 202 D HN 0.605 nan 8.370 nan 0.000 0.521 203 A N 0.582 123.378 122.820 -0.039 0.000 2.488 203 A HA 0.508 4.828 4.320 0.000 0.000 0.249 203 A C 0.740 178.312 177.584 -0.020 0.000 1.083 203 A CA -0.109 51.920 52.037 -0.014 0.000 0.768 203 A CB 0.121 19.120 19.000 -0.002 0.000 1.017 203 A HN 0.368 nan 8.150 nan 0.000 0.496 204 A N 3.131 125.950 122.820 -0.002 0.000 2.526 204 A HA 0.438 4.758 4.320 0.000 0.000 0.267 204 A C 0.017 177.605 177.584 0.007 0.000 1.095 204 A CA 0.538 52.579 52.037 0.007 0.000 0.775 204 A CB -0.646 18.369 19.000 0.025 0.000 1.036 204 A HN 0.722 nan 8.150 nan 0.000 0.510 205 I N 3.983 124.550 120.570 -0.005 0.000 2.478 205 I HA 0.317 4.487 4.170 0.000 0.000 0.287 205 I C -0.405 175.704 176.117 -0.012 0.000 1.042 205 I CA -0.521 60.772 61.300 -0.012 0.000 1.067 205 I CB 1.880 39.861 38.000 -0.031 0.000 1.233 205 I HN 0.701 nan 8.210 nan 0.000 0.431 206 N N 4.472 123.152 118.700 -0.034 0.000 2.966 206 N HA 0.473 5.213 4.740 0.000 0.000 0.314 206 N C -0.611 174.748 175.510 -0.252 0.000 1.397 206 N CA -1.033 51.958 53.050 -0.100 0.000 0.776 206 N CB 1.457 39.937 38.487 -0.011 0.000 1.576 206 N HN 0.406 nan 8.380 nan 0.000 0.592 207 R N 0.054 120.298 120.500 -0.427 0.000 2.501 207 R HA 0.117 4.457 4.340 0.000 0.000 0.319 207 R C 1.012 177.033 176.300 -0.464 0.000 0.913 207 R CA 1.516 57.362 56.100 -0.424 0.000 1.104 207 R CB -0.392 29.629 30.300 -0.465 0.000 0.901 207 R HN 0.936 nan 8.270 nan 0.000 0.407 208 G N 2.716 111.389 108.800 -0.211 0.000 2.391 208 G HA2 -0.273 3.687 3.960 0.000 0.000 0.204 208 G HA3 -0.273 3.687 3.960 0.000 0.000 0.204 208 G C 0.745 175.600 174.900 -0.074 0.000 1.012 208 G CA 0.067 45.084 45.100 -0.138 0.000 0.651 208 G HN 0.621 nan 8.290 nan 0.000 0.494 209 N N 1.528 120.183 118.700 -0.075 0.000 2.453 209 N HA 0.386 5.126 4.740 0.000 0.000 0.183 209 N C 1.400 176.910 175.510 -0.000 0.000 1.041 209 N CA 0.775 53.809 53.050 -0.028 0.000 0.900 209 N CB -0.027 38.446 38.487 -0.024 0.000 0.961 209 N HN 0.888 nan 8.380 nan 0.000 0.443 210 A N 0.011 122.838 122.820 0.012 0.000 2.565 210 A HA 0.373 4.693 4.320 0.000 0.000 0.237 210 A C 1.601 179.184 177.584 -0.001 0.000 1.053 210 A CA 0.668 52.732 52.037 0.045 0.000 0.755 210 A CB -0.529 18.530 19.000 0.097 0.000 0.980 210 A HN 0.461 nan 8.150 nan 0.000 0.506 211 G N 1.481 110.290 108.800 0.016 0.000 2.212 211 G HA2 -0.053 3.907 3.960 0.000 0.000 0.266 211 G HA3 -0.053 3.907 3.960 0.000 0.000 0.266 211 G C 1.084 175.993 174.900 0.015 0.000 0.978 211 G CA 0.792 45.894 45.100 0.003 0.000 0.632 211 G HN 2.031 nan 8.290 nan 0.000 0.537 212 G N -0.056 108.756 108.800 0.020 0.000 2.684 212 G HA2 0.640 4.600 3.960 0.000 0.000 0.255 212 G HA3 0.640 4.600 3.960 0.000 0.000 0.255 212 G C 0.396 175.313 174.900 0.028 0.000 1.219 212 G CA 0.539 45.651 45.100 0.020 0.000 0.901 212 G HN 1.577 nan 8.290 nan 0.000 0.548 213 A N -0.765 122.070 122.820 0.025 0.000 2.312 213 A HA 0.632 4.952 4.320 0.000 0.000 0.326 213 A C -0.781 176.822 177.584 0.030 0.000 1.172 213 A CA -0.482 51.572 52.037 0.028 0.000 0.821 213 A CB 1.407 20.421 19.000 0.023 0.000 1.166 213 A HN 0.841 nan 8.150 nan 0.000 0.493 214 L N 3.918 125.163 121.223 0.036 0.000 2.316 214 L HA 0.641 4.981 4.340 0.000 0.000 0.280 214 L C -0.309 176.583 176.870 0.036 0.000 1.006 214 L CA -0.346 54.515 54.840 0.036 0.000 0.836 214 L CB 1.503 43.587 42.059 0.042 0.000 1.221 214 L HN 0.769 nan 8.230 nan 0.000 0.418 215 V N 2.332 122.266 119.914 0.034 0.000 3.046 215 V HA 0.771 4.891 4.120 0.000 0.000 0.316 215 V C -0.291 175.827 176.094 0.040 0.000 1.104 215 V CA -0.727 61.593 62.300 0.033 0.000 1.006 215 V CB 1.845 33.684 31.823 0.027 0.000 1.058 215 V HN 0.872 nan 8.190 nan 0.000 0.440 216 N N 1.607 120.331 118.700 0.040 0.000 2.418 216 N HA 0.344 5.084 4.740 0.000 0.000 0.283 216 N C 0.694 176.231 175.510 0.046 0.000 1.267 216 N CA -0.682 52.399 53.050 0.051 0.000 0.975 216 N CB 0.191 38.707 38.487 0.048 0.000 1.167 216 N HN 0.689 nan 8.380 nan 0.000 0.581 217 L N -1.187 120.069 121.223 0.054 0.000 2.353 217 L HA -0.046 4.294 4.340 0.000 0.000 0.220 217 L C 0.740 177.622 176.870 0.019 0.000 1.133 217 L CA 0.880 55.739 54.840 0.032 0.000 0.798 217 L CB -0.564 41.512 42.059 0.028 0.000 0.922 217 L HN 0.502 nan 8.230 nan 0.000 0.445 218 N N 0.177 118.890 118.700 0.023 0.000 2.322 218 N HA 0.069 4.809 4.740 0.000 0.000 0.194 218 N C 1.301 176.820 175.510 0.015 0.000 1.126 218 N CA 0.859 53.919 53.050 0.016 0.000 0.845 218 N CB 0.759 39.256 38.487 0.017 0.000 0.976 218 N HN 0.315 nan 8.380 nan 0.000 0.475 219 G N 0.884 109.694 108.800 0.017 0.000 2.147 219 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 219 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 219 G C -0.304 174.605 174.900 0.016 0.000 1.005 219 G CA -0.070 45.039 45.100 0.016 0.000 0.713 219 G HN 0.408 nan 8.290 nan 0.000 0.515 220 E N -0.575 119.636 120.200 0.019 0.000 2.216 220 E HA 0.508 4.858 4.350 0.000 0.000 0.279 220 E C 0.238 176.851 176.600 0.021 0.000 0.997 220 E CA -1.048 55.363 56.400 0.018 0.000 0.817 220 E CB 1.737 31.448 29.700 0.017 0.000 1.096 220 E HN 0.201 nan 8.360 nan 0.000 0.393 221 L N 4.994 126.229 121.223 0.020 0.000 2.462 221 L HA 0.043 4.383 4.340 0.000 0.000 0.272 221 L C 0.470 177.355 176.870 0.026 0.000 1.166 221 L CA 0.789 55.642 54.840 0.023 0.000 0.880 221 L CB 0.218 42.290 42.059 0.021 0.000 1.142 221 L HN 0.677 nan 8.230 nan 0.000 0.473 222 I N 1.495 122.084 120.570 0.032 0.000 4.187 222 I HA 0.615 4.785 4.170 0.000 0.000 0.326 222 I C 0.664 176.807 176.117 0.044 0.000 1.302 222 I CA 0.261 61.582 61.300 0.034 0.000 1.196 222 I CB 0.297 38.318 38.000 0.036 0.000 1.095 222 I HN 0.619 nan 8.210 nan 0.000 0.411 223 G N 1.528 110.358 108.800 0.050 0.000 2.523 223 G HA2 0.499 4.459 3.960 0.000 0.000 0.291 223 G HA3 0.499 4.459 3.960 0.000 0.000 0.291 223 G C -1.754 173.188 174.900 0.070 0.000 1.450 223 G CA -0.476 44.665 45.100 0.068 0.000 0.790 223 G HN -0.015 nan 8.290 nan 0.000 0.496 224 I N 2.211 122.837 120.570 0.092 0.000 2.390 224 I HA 0.247 4.417 4.170 0.000 0.000 0.283 224 I C -0.416 175.773 176.117 0.119 0.000 1.016 224 I CA -1.279 60.074 61.300 0.089 0.000 1.151 224 I CB 0.894 38.942 38.000 0.081 0.000 1.293 224 I HN 0.347 nan 8.210 nan 0.000 0.458 225 N N 4.885 123.638 118.700 0.089 0.000 2.292 225 N HA 0.017 4.757 4.740 0.000 0.000 0.258 225 N C 0.837 176.416 175.510 0.115 0.000 1.261 225 N CA 0.443 53.544 53.050 0.085 0.000 0.845 225 N CB 0.981 39.495 38.487 0.045 0.000 1.064 225 N HN 0.544 nan 8.380 nan 0.000 0.471 226 T N -0.266 114.364 114.554 0.127 0.000 3.174 226 T HA 0.377 4.727 4.350 0.000 0.000 0.252 226 T C 0.362 175.115 174.700 0.088 0.000 0.984 226 T CA 0.401 62.609 62.100 0.179 0.000 1.113 226 T CB 0.400 69.433 68.868 0.275 0.000 1.088 226 T HN 0.657 nan 8.240 nan 0.000 0.442 227 A N 1.178 123.985 122.820 -0.022 0.000 2.569 227 A HA 0.876 5.196 4.320 0.000 0.000 0.290 227 A C -1.577 176.050 177.584 0.073 0.000 1.136 227 A CA -0.973 51.041 52.037 -0.038 0.000 0.710 227 A CB 1.081 19.989 19.000 -0.154 0.000 1.303 227 A HN 0.530 nan 8.150 nan 0.000 0.413 228 I N -1.815 118.796 120.570 0.069 0.000 3.042 228 I HA 0.804 4.974 4.170 0.000 0.000 0.310 228 I C -1.488 174.709 176.117 0.134 0.000 1.117 228 I CA -1.148 60.199 61.300 0.080 0.000 1.003 228 I CB 2.025 40.022 38.000 -0.004 0.000 1.228 228 I HN 0.525 nan 8.210 nan 0.000 0.443 229 L N 4.346 125.652 121.223 0.138 0.000 2.297 229 L HA 0.814 5.154 4.340 0.000 0.000 0.277 229 L C -0.549 176.351 176.870 0.049 0.000 1.040 229 L CA -0.194 54.722 54.840 0.126 0.000 0.867 229 L CB 0.335 42.509 42.059 0.192 0.000 1.244 229 L HN 0.824 nan 8.230 nan 0.000 0.433 230 A N 5.472 128.314 122.820 0.036 0.000 2.414 230 A HA 0.745 5.065 4.320 0.000 0.000 0.286 230 A C -2.203 175.395 177.584 0.024 0.000 1.073 230 A CA -0.828 51.224 52.037 0.026 0.000 0.727 230 A CB 1.092 20.108 19.000 0.027 0.000 1.215 230 A HN 0.595 nan 8.150 nan 0.000 0.430 231 P HA 0.019 nan 4.420 nan 0.000 0.233 231 P C 0.239 177.550 177.300 0.019 0.000 1.167 231 P CA 1.179 64.290 63.100 0.018 0.000 0.770 231 P CB 0.343 32.053 31.700 0.015 0.000 0.837 232 D N -2.630 117.785 120.400 0.025 0.000 2.540 232 D HA 0.147 4.787 4.640 0.000 0.000 0.229 232 D C 1.072 177.399 176.300 0.045 0.000 1.250 232 D CA 0.000 54.018 54.000 0.030 0.000 0.817 232 D CB -0.408 40.408 40.800 0.027 0.000 1.060 232 D HN 0.097 nan 8.370 nan 0.000 0.508 233 G N 0.013 108.840 108.800 0.046 0.000 2.179 233 G HA2 -0.111 3.849 3.960 0.000 0.000 0.257 233 G HA3 -0.111 3.849 3.960 0.000 0.000 0.257 233 G C 0.489 175.449 174.900 0.100 0.000 1.010 233 G CA 0.095 45.233 45.100 0.063 0.000 0.736 233 G HN 0.851 nan 8.290 nan 0.000 0.513 234 G N -0.725 108.125 108.800 0.083 0.000 2.617 234 G HA2 0.560 4.520 3.960 0.000 0.000 0.306 234 G HA3 0.560 4.520 3.960 0.000 0.000 0.306 234 G C -0.388 174.550 174.900 0.065 0.000 1.360 234 G CA -0.087 45.075 45.100 0.104 0.000 0.983 234 G HN 0.640 nan 8.290 nan 0.000 0.496 235 N N 0.477 119.217 118.700 0.067 0.000 2.356 235 N HA 0.070 4.810 4.740 0.000 0.000 0.252 235 N C 1.153 176.673 175.510 0.016 0.000 1.241 235 N CA 0.389 53.456 53.050 0.028 0.000 0.861 235 N CB 0.279 38.782 38.487 0.027 0.000 1.075 235 N HN 0.517 nan 8.380 nan 0.000 0.461 236 I N -0.202 120.366 120.570 -0.004 0.000 3.966 236 I HA 0.507 4.677 4.170 0.000 0.000 0.324 236 I C 0.907 177.008 176.117 -0.026 0.000 1.517 236 I CA -0.339 60.956 61.300 -0.008 0.000 1.117 236 I CB 0.222 38.221 38.000 -0.002 0.000 1.190 236 I HN 0.683 nan 8.210 nan 0.000 0.466 237 G N 2.260 111.034 108.800 -0.043 0.000 2.163 237 G HA2 -0.159 3.801 3.960 0.000 0.000 0.213 237 G HA3 -0.159 3.801 3.960 0.000 0.000 0.213 237 G C -0.132 174.699 174.900 -0.114 0.000 0.991 237 G CA -0.019 45.044 45.100 -0.061 0.000 0.653 237 G HN 0.417 nan 8.290 nan 0.000 0.518 238 I N 1.601 122.080 120.570 -0.151 0.000 2.495 238 I HA 0.571 4.741 4.170 0.000 0.000 0.277 238 I C 0.639 176.489 176.117 -0.445 0.000 1.045 238 I CA -0.453 60.670 61.300 -0.295 0.000 1.135 238 I CB 1.370 39.243 38.000 -0.212 0.000 1.241 238 I HN 0.172 nan 8.210 nan 0.000 0.469 239 G N 4.850 113.332 108.800 -0.531 0.000 2.453 239 G HA2 0.797 4.757 3.960 0.000 0.000 0.323 239 G HA3 0.797 4.757 3.960 0.000 0.000 0.323 239 G C -1.306 173.145 174.900 -0.748 0.000 1.198 239 G CA -0.380 44.423 45.100 -0.494 0.000 0.959 239 G HN 0.276 nan 8.290 nan 0.000 0.482 240 F N 0.198 120.034 119.950 -0.191 0.000 2.532 240 F HA 0.751 5.278 4.527 -0.000 0.000 0.321 240 F C 0.441 176.160 175.800 -0.135 0.000 1.089 240 F CA -0.756 57.084 58.000 -0.266 0.000 0.926 240 F CB 2.796 41.321 39.000 -0.792 0.000 1.168 240 F HN 0.673 nan 8.300 nan 0.000 0.459 241 A N 2.844 125.814 122.820 0.250 0.000 2.449 241 A HA 0.790 5.110 4.320 0.000 0.000 0.302 241 A C -0.966 176.862 177.584 0.406 0.000 1.048 241 A CA -0.730 51.469 52.037 0.270 0.000 0.708 241 A CB 1.014 20.101 19.000 0.145 0.000 1.274 241 A HN 0.732 nan 8.150 nan 0.000 0.410 242 I N 2.666 123.439 120.570 0.337 0.000 2.471 242 I HA 0.204 4.374 4.170 0.000 0.000 0.286 242 I C -2.066 174.124 176.117 0.120 0.000 1.079 242 I CA -1.639 59.789 61.300 0.214 0.000 1.398 242 I CB 1.082 39.172 38.000 0.150 0.000 1.403 242 I HN 0.370 nan 8.210 nan 0.000 0.530 243 P HA -0.058 nan 4.420 nan 0.000 0.265 243 P C 0.726 178.046 177.300 0.033 0.000 1.187 243 P CA 0.157 63.288 63.100 0.052 0.000 0.766 243 P CB 0.574 32.289 31.700 0.026 0.000 0.820 244 S N 2.391 118.109 115.700 0.031 0.000 2.370 244 S HA -0.242 4.228 4.470 0.000 0.000 0.226 244 S C 1.521 176.125 174.600 0.005 0.000 1.033 244 S CA 1.621 59.833 58.200 0.020 0.000 1.011 244 S CB -1.135 62.076 63.200 0.019 0.000 0.852 244 S HN 0.351 nan 8.310 nan 0.000 0.457 245 N N 1.852 120.553 118.700 0.001 0.000 2.149 245 N HA 0.007 4.747 4.740 0.000 0.000 0.188 245 N C 1.730 177.227 175.510 -0.021 0.000 1.019 245 N CA 1.703 54.747 53.050 -0.010 0.000 0.857 245 N CB -0.594 37.886 38.487 -0.011 0.000 0.997 245 N HN 0.499 nan 8.380 nan 0.000 0.426 246 M N -0.164 119.423 119.600 -0.022 0.000 2.117 246 M HA -0.105 4.375 4.480 0.000 0.000 0.262 246 M C 1.901 178.182 176.300 -0.033 0.000 1.065 246 M CA 1.037 56.314 55.300 -0.037 0.000 1.114 246 M CB -0.168 32.407 32.600 -0.042 0.000 1.361 246 M HN -0.052 nan 8.290 nan 0.000 0.408 247 V N 0.424 120.329 119.914 -0.015 0.000 2.295 247 V HA -0.302 3.818 4.120 0.000 0.000 0.246 247 V C 2.293 178.371 176.094 -0.026 0.000 1.049 247 V CA 1.884 64.175 62.300 -0.014 0.000 1.024 247 V CB -0.813 31.012 31.823 0.003 0.000 0.648 247 V HN 0.464 nan 8.190 nan 0.000 0.447 248 K N 0.251 120.637 120.400 -0.023 0.000 2.034 248 K HA -0.276 4.044 4.320 0.000 0.000 0.214 248 K C 2.072 178.648 176.600 -0.039 0.000 1.051 248 K CA 2.238 58.508 56.287 -0.028 0.000 0.931 248 K CB -0.207 32.280 32.500 -0.021 0.000 0.715 248 K HN 0.471 nan 8.250 nan 0.000 0.446 249 N N 0.669 119.345 118.700 -0.040 0.000 2.106 249 N HA -0.132 4.608 4.740 0.000 0.000 0.188 249 N C 1.908 177.389 175.510 -0.048 0.000 1.029 249 N CA 1.139 54.162 53.050 -0.044 0.000 0.848 249 N CB -0.328 38.127 38.487 -0.052 0.000 1.007 249 N HN 0.189 nan 8.380 nan 0.000 0.423 250 L N 0.700 121.891 121.223 -0.054 0.000 2.027 250 L HA -0.138 4.202 4.340 0.000 0.000 0.206 250 L C 2.545 179.381 176.870 -0.057 0.000 1.074 250 L CA 1.651 56.458 54.840 -0.055 0.000 0.745 250 L CB -1.098 40.929 42.059 -0.053 0.000 0.898 250 L HN 0.341 nan 8.230 nan 0.000 0.433 251 T N -2.899 111.614 114.554 -0.069 0.000 2.746 251 T HA -0.180 4.170 4.350 0.000 0.000 0.267 251 T C 2.073 176.687 174.700 -0.144 0.000 1.039 251 T CA 1.335 63.371 62.100 -0.107 0.000 1.142 251 T CB -0.722 68.082 68.868 -0.106 0.000 0.866 251 T HN 0.439 nan 8.240 nan 0.000 0.444 252 S N 1.917 117.549 115.700 -0.114 0.000 2.400 252 S HA -0.249 4.221 4.470 0.000 0.000 0.232 252 S C 2.196 176.714 174.600 -0.138 0.000 1.025 252 S CA 1.222 59.347 58.200 -0.126 0.000 0.993 252 S CB -0.737 62.416 63.200 -0.079 0.000 0.808 252 S HN 0.717 nan 8.310 nan 0.000 0.478 253 Q N 0.711 120.471 119.800 -0.066 0.000 2.020 253 Q HA 0.112 4.452 4.340 0.000 0.000 0.198 253 Q C 2.439 178.412 176.000 -0.045 0.000 0.974 253 Q CA 1.420 57.238 55.803 0.025 0.000 0.829 253 Q CB -0.374 28.454 28.738 0.150 0.000 0.894 253 Q HN 0.574 nan 8.270 nan 0.000 0.433 254 M N 0.413 119.977 119.600 -0.061 0.000 2.144 254 M HA -0.189 4.291 4.480 0.000 0.000 0.260 254 M C 2.226 178.423 176.300 -0.171 0.000 1.067 254 M CA 1.130 56.380 55.300 -0.084 0.000 1.095 254 M CB -0.420 32.123 32.600 -0.095 0.000 1.365 254 M HN 0.062 nan 8.290 nan 0.000 0.406 255 V N 0.356 120.106 119.914 -0.274 0.000 2.407 255 V HA -0.240 3.880 4.120 0.000 0.000 0.248 255 V C 1.975 177.911 176.094 -0.264 0.000 1.055 255 V CA 1.935 64.023 62.300 -0.352 0.000 1.049 255 V CB -0.663 30.907 31.823 -0.422 0.000 0.662 255 V HN 0.515 nan 8.190 nan 0.000 0.455 256 E N -1.525 118.446 120.200 -0.381 0.000 2.162 256 E HA -0.019 4.331 4.350 0.000 0.000 0.193 256 E C 1.798 178.105 176.600 -0.489 0.000 0.953 256 E CA 0.862 56.933 56.400 -0.548 0.000 0.849 256 E CB 0.072 29.189 29.700 -0.970 0.000 0.810 256 E HN 0.723 nan 8.360 nan 0.000 0.470 257 Y N -0.988 119.282 120.300 -0.050 0.000 2.462 257 Y HA 0.342 4.892 4.550 -0.000 0.000 0.253 257 Y C 1.721 177.596 175.900 -0.042 0.000 1.095 257 Y CA 0.258 58.333 58.100 -0.043 0.000 1.283 257 Y CB 0.832 39.264 38.460 -0.047 0.000 1.138 257 Y HN 0.130 nan 8.280 nan 0.000 0.522 258 G N 0.519 109.352 108.800 0.056 0.000 2.234 258 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 258 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 258 G C 0.252 175.171 174.900 0.031 0.000 0.987 258 G CA 0.654 45.769 45.100 0.025 0.000 0.625 258 G HN 0.519 nan 8.290 nan 0.000 0.532 259 Q N -1.352 118.489 119.800 0.069 0.000 2.831 259 Q HA 0.731 5.071 4.340 0.000 0.000 0.322 259 Q C -0.511 175.523 176.000 0.056 0.000 0.923 259 Q CA -0.565 55.259 55.803 0.036 0.000 0.767 259 Q CB 1.943 30.684 28.738 0.004 0.000 1.469 259 Q HN 1.116 nan 8.270 nan 0.000 0.496 260 V N -1.250 118.666 119.914 0.002 0.000 2.370 260 V HA 0.527 4.647 4.120 0.000 0.000 0.283 260 V C -0.687 175.360 176.094 -0.077 0.000 1.023 260 V CA -0.874 61.414 62.300 -0.021 0.000 0.857 260 V CB 0.986 32.778 31.823 -0.051 0.000 0.985 260 V HN 0.684 nan 8.190 nan 0.000 0.443 261 K N 3.797 124.119 120.400 -0.131 0.000 2.228 261 K HA 0.303 4.623 4.320 0.000 0.000 0.284 261 K C 0.067 176.587 176.600 -0.134 0.000 1.088 261 K CA -0.252 55.927 56.287 -0.180 0.000 0.941 261 K CB 0.348 32.663 32.500 -0.309 0.000 1.158 261 K HN 0.657 nan 8.250 nan 0.000 0.438 262 R N 1.861 122.296 120.500 -0.109 0.000 2.296 262 R HA 0.116 4.456 4.340 0.000 0.000 0.323 262 R C -0.027 176.221 176.300 -0.087 0.000 1.067 262 R CA 0.150 56.187 56.100 -0.106 0.000 0.946 262 R CB 0.476 30.731 30.300 -0.076 0.000 0.991 262 R HN 0.684 nan 8.270 nan 0.000 0.448 263 G N 2.802 111.546 108.800 -0.093 0.000 2.491 263 G HA2 0.524 4.484 3.960 0.000 0.000 0.327 263 G HA3 0.524 4.484 3.960 0.000 0.000 0.327 263 G C -1.174 173.694 174.900 -0.054 0.000 1.189 263 G CA -0.550 44.508 45.100 -0.070 0.000 0.956 263 G HN 0.703 nan 8.290 nan 0.000 0.491 264 E N -0.544 119.634 120.200 -0.037 0.000 2.412 264 E HA 0.337 4.687 4.350 0.000 0.000 0.279 264 E C -0.625 175.961 176.600 -0.023 0.000 0.984 264 E CA -0.900 55.487 56.400 -0.022 0.000 0.788 264 E CB 1.250 30.950 29.700 0.000 0.000 1.277 264 E HN 0.154 nan 8.360 nan 0.000 0.455 265 L N 1.265 122.476 121.223 -0.020 0.000 2.341 265 L HA 0.270 4.610 4.340 0.000 0.000 0.214 265 L C 1.398 178.263 176.870 -0.009 0.000 1.115 265 L CA 1.505 56.334 54.840 -0.019 0.000 0.820 265 L CB -0.430 41.615 42.059 -0.023 0.000 0.944 265 L HN 1.001 nan 8.230 nan 0.000 0.452 266 G N 1.075 109.876 108.800 0.001 0.000 2.341 266 G HA2 -0.212 3.748 3.960 0.000 0.000 0.278 266 G HA3 -0.212 3.748 3.960 0.000 0.000 0.278 266 G C -0.136 174.772 174.900 0.013 0.000 1.111 266 G CA 0.366 45.470 45.100 0.008 0.000 0.982 266 G HN 0.407 nan 8.290 nan 0.000 0.502 267 I N -2.552 118.037 120.570 0.033 0.000 2.647 267 I HA 0.885 5.055 4.170 0.000 0.000 0.295 267 I C -0.099 176.076 176.117 0.097 0.000 1.078 267 I CA -1.881 59.446 61.300 0.045 0.000 1.048 267 I CB 1.680 39.705 38.000 0.041 0.000 1.239 267 I HN -0.016 nan 8.210 nan 0.000 0.421 268 M N 4.209 123.846 119.600 0.061 0.000 2.367 268 M HA 0.876 5.356 4.480 0.000 0.000 0.339 268 M C 0.346 176.656 176.300 0.016 0.000 1.177 268 M CA -0.290 55.046 55.300 0.061 0.000 1.068 268 M CB 0.863 33.467 32.600 0.007 0.000 1.602 268 M HN 1.072 nan 8.290 nan 0.000 0.457 269 G N 0.305 109.037 108.800 -0.113 0.000 2.489 269 G HA2 0.578 4.538 3.960 0.000 0.000 0.305 269 G HA3 0.578 4.538 3.960 0.000 0.000 0.305 269 G C -1.704 172.647 174.900 -0.915 0.000 1.311 269 G CA -0.300 44.559 45.100 -0.402 0.000 0.813 269 G HN 0.768 nan 8.290 nan 0.000 0.480 270 T N -0.758 113.295 114.554 -0.834 0.000 2.739 270 T HA 0.482 4.832 4.350 0.000 0.000 0.303 270 T C -1.535 172.982 174.700 -0.306 0.000 1.389 270 T CA -0.554 61.155 62.100 -0.652 0.000 1.001 270 T CB 1.681 70.400 68.868 -0.249 0.000 1.436 270 T HN 0.455 nan 8.240 nan 0.000 0.500 271 E N 1.710 121.829 120.200 -0.135 0.000 2.415 271 E HA 0.135 4.485 4.350 0.000 0.000 0.263 271 E C -0.303 176.301 176.600 0.006 0.000 0.995 271 E CA -0.268 56.143 56.400 0.018 0.000 0.915 271 E CB 0.609 30.324 29.700 0.025 0.000 0.951 271 E HN 0.420 nan 8.360 nan 0.000 0.449 272 L N 4.955 126.210 121.223 0.054 0.000 2.302 272 L HA 0.113 4.453 4.340 0.000 0.000 0.285 272 L C -0.281 176.583 176.870 -0.009 0.000 1.090 272 L CA -0.431 54.416 54.840 0.012 0.000 0.866 272 L CB -0.491 41.612 42.059 0.074 0.000 1.244 272 L HN 0.347 nan 8.230 nan 0.000 0.435 273 N N 1.390 120.062 118.700 -0.046 0.000 2.448 273 N HA 0.221 4.961 4.740 0.000 0.000 0.274 273 N C 0.829 176.312 175.510 -0.045 0.000 1.239 273 N CA -0.085 52.943 53.050 -0.036 0.000 0.982 273 N CB 0.410 38.873 38.487 -0.040 0.000 1.199 273 N HN 0.325 nan 8.380 nan 0.000 0.576 274 S N -0.936 114.744 115.700 -0.032 0.000 2.382 274 S HA -0.152 4.318 4.470 0.000 0.000 0.228 274 S C 1.180 175.752 174.600 -0.045 0.000 1.027 274 S CA 1.137 59.318 58.200 -0.031 0.000 0.991 274 S CB -0.473 62.715 63.200 -0.020 0.000 0.823 274 S HN 0.585 nan 8.310 nan 0.000 0.469 275 E N 0.627 120.795 120.200 -0.053 0.000 2.031 275 E HA -0.148 4.202 4.350 0.000 0.000 0.193 275 E C 2.158 178.704 176.600 -0.090 0.000 0.994 275 E CA 1.382 57.745 56.400 -0.062 0.000 0.800 275 E CB -0.371 29.293 29.700 -0.060 0.000 0.752 275 E HN 0.466 nan 8.360 nan 0.000 0.447 276 L N 0.641 121.788 121.223 -0.126 0.000 2.131 276 L HA -0.169 4.171 4.340 0.000 0.000 0.210 276 L C 2.361 179.117 176.870 -0.189 0.000 1.092 276 L CA 1.080 55.797 54.840 -0.205 0.000 0.759 276 L CB -0.195 41.684 42.059 -0.300 0.000 0.903 276 L HN 0.107 nan 8.230 nan 0.000 0.435 277 A N -0.058 122.688 122.820 -0.123 0.000 1.902 277 A HA -0.249 4.071 4.320 0.000 0.000 0.217 277 A C 2.249 179.798 177.584 -0.059 0.000 1.181 277 A CA 1.907 53.897 52.037 -0.077 0.000 0.623 277 A CB -0.377 18.599 19.000 -0.041 0.000 0.818 277 A HN 0.442 nan 8.150 nan 0.000 0.443 278 K N -0.298 120.068 120.400 -0.057 0.000 2.032 278 K HA -0.088 4.232 4.320 0.000 0.000 0.209 278 K C 2.334 178.907 176.600 -0.046 0.000 1.048 278 K CA 1.258 57.520 56.287 -0.042 0.000 0.927 278 K CB -0.364 32.113 32.500 -0.039 0.000 0.712 278 K HN 0.435 nan 8.250 nan 0.000 0.441 279 A N 0.958 123.738 122.820 -0.067 0.000 1.902 279 A HA -0.122 4.198 4.320 0.000 0.000 0.217 279 A C 1.894 179.447 177.584 -0.052 0.000 1.181 279 A CA 1.387 53.386 52.037 -0.064 0.000 0.623 279 A CB -0.217 18.729 19.000 -0.089 0.000 0.818 279 A HN 0.154 nan 8.150 nan 0.000 0.443 280 M N -1.164 118.395 119.600 -0.068 0.000 2.494 280 M HA 0.148 4.628 4.480 0.000 0.000 0.232 280 M C 1.141 177.443 176.300 0.004 0.000 1.137 280 M CA 0.868 56.153 55.300 -0.025 0.000 1.012 280 M CB -1.095 31.485 32.600 -0.034 0.000 1.567 280 M HN 0.637 nan 8.290 nan 0.000 0.486 281 K N 0.306 120.701 120.400 -0.009 0.000 3.148 281 K HA -0.074 4.246 4.320 0.000 0.000 0.267 281 K C -0.348 176.259 176.600 0.010 0.000 0.996 281 K CA 0.933 57.221 56.287 0.001 0.000 0.737 281 K CB -3.173 29.332 32.500 0.007 0.000 1.308 281 K HN 0.280 nan 8.250 nan 0.000 0.470 282 V N 0.841 120.759 119.914 0.007 0.000 2.630 282 V HA 0.323 4.443 4.120 0.000 0.000 0.305 282 V C 1.244 177.345 176.094 0.012 0.000 1.046 282 V CA -0.580 61.732 62.300 0.020 0.000 0.934 282 V CB 1.953 33.796 31.823 0.034 0.000 1.003 282 V HN 0.583 nan 8.190 nan 0.000 0.451 283 D N 2.214 122.625 120.400 0.018 0.000 2.084 283 D HA 0.026 4.666 4.640 0.000 0.000 0.199 283 D C 1.162 177.470 176.300 0.014 0.000 0.981 283 D CA 1.426 55.434 54.000 0.014 0.000 0.841 283 D CB -0.061 40.748 40.800 0.016 0.000 0.997 283 D HN 0.724 nan 8.370 nan 0.000 0.454 284 A N 0.660 123.493 122.820 0.023 0.000 2.546 284 A HA -0.003 4.317 4.320 0.000 0.000 0.243 284 A C 0.724 178.320 177.584 0.020 0.000 1.063 284 A CA 0.232 52.284 52.037 0.025 0.000 0.757 284 A CB 0.326 19.348 19.000 0.037 0.000 0.991 284 A HN 0.056 nan 8.150 nan 0.000 0.503 285 Q N 0.181 119.991 119.800 0.016 0.000 2.320 285 Q HA 0.252 4.592 4.340 0.000 0.000 0.201 285 Q C 0.296 176.306 176.000 0.017 0.000 0.910 285 Q CA 0.673 56.481 55.803 0.009 0.000 0.946 285 Q CB 0.147 28.888 28.738 0.005 0.000 1.062 285 Q HN 0.682 nan 8.270 nan 0.000 0.503 286 R N -1.690 118.829 120.500 0.031 0.000 2.594 286 R HA 0.648 4.988 4.340 0.000 0.000 0.265 286 R C -1.043 175.296 176.300 0.064 0.000 1.070 286 R CA 0.024 56.151 56.100 0.045 0.000 0.909 286 R CB 1.408 31.731 30.300 0.039 0.000 1.243 286 R HN 0.189 nan 8.270 nan 0.000 0.455 287 G N 0.823 109.676 108.800 0.089 0.000 2.362 287 G HA2 0.370 4.330 3.960 0.000 0.000 0.288 287 G HA3 0.370 4.330 3.960 0.000 0.000 0.288 287 G C -1.862 173.148 174.900 0.184 0.000 1.305 287 G CA -0.380 44.789 45.100 0.115 0.000 0.910 287 G HN 0.667 nan 8.290 nan 0.000 0.518 288 A N -0.271 122.680 122.820 0.219 0.000 2.252 288 A HA 0.696 5.016 4.320 0.000 0.000 0.309 288 A C -0.714 177.060 177.584 0.316 0.000 1.285 288 A CA -0.379 51.887 52.037 0.381 0.000 0.900 288 A CB 0.267 19.494 19.000 0.380 0.000 1.157 288 A HN 1.661 nan 8.150 nan 0.000 0.536 289 F N 4.140 124.156 119.950 0.109 0.000 2.411 289 F HA 0.458 4.985 4.527 0.000 0.000 0.355 289 F C -0.029 175.781 175.800 0.016 0.000 1.117 289 F CA -0.456 57.560 58.000 0.027 0.000 1.139 289 F CB 1.130 40.109 39.000 -0.035 0.000 1.120 289 F HN 0.298 nan 8.300 nan 0.000 0.493 290 V N 7.131 126.679 119.914 -0.609 0.000 2.397 290 V HA -0.015 4.105 4.120 0.000 0.000 0.262 290 V C 0.983 176.642 176.094 -0.726 0.000 1.047 290 V CA 0.551 62.571 62.300 -0.467 0.000 1.003 290 V CB 0.392 32.046 31.823 -0.281 0.000 1.037 290 V HN 1.007 nan 8.190 nan 0.000 0.480 291 S N 4.293 119.759 115.700 -0.389 0.000 2.368 291 S HA -0.046 4.424 4.470 0.000 0.000 0.224 291 S C 0.654 175.166 174.600 -0.147 0.000 1.029 291 S CA 1.358 59.432 58.200 -0.209 0.000 0.988 291 S CB 0.086 63.250 63.200 -0.061 0.000 0.838 291 S HN 0.952 nan 8.310 nan 0.000 0.462 292 Q N -0.410 119.321 119.800 -0.115 0.000 2.666 292 Q HA 0.520 4.860 4.340 0.000 0.000 0.276 292 Q C -1.299 174.672 176.000 -0.049 0.000 0.952 292 Q CA -1.053 54.707 55.803 -0.072 0.000 0.850 292 Q CB 1.659 30.373 28.738 -0.040 0.000 1.512 292 Q HN 0.168 nan 8.270 nan 0.000 0.395 293 V N -0.331 119.559 119.914 -0.040 0.000 2.435 293 V HA 0.637 4.757 4.120 0.000 0.000 0.290 293 V C -0.288 175.796 176.094 -0.016 0.000 1.030 293 V CA -0.920 61.365 62.300 -0.025 0.000 0.881 293 V CB 1.021 32.827 31.823 -0.028 0.000 0.983 293 V HN 0.796 nan 8.190 nan 0.000 0.445 294 L N 5.396 126.614 121.223 -0.009 0.000 2.426 294 L HA 0.400 4.740 4.340 0.000 0.000 0.271 294 L C -2.066 174.798 176.870 -0.009 0.000 1.169 294 L CA -1.450 53.386 54.840 -0.007 0.000 0.836 294 L CB 0.545 42.602 42.059 -0.002 0.000 1.112 294 L HN 0.437 nan 8.230 nan 0.000 0.465 295 P HA 0.074 nan 4.420 nan 0.000 0.268 295 P C -0.294 177.001 177.300 -0.009 0.000 1.205 295 P CA 0.016 63.111 63.100 -0.009 0.000 0.771 295 P CB 0.344 32.039 31.700 -0.008 0.000 0.858 296 N N -1.550 117.144 118.700 -0.010 0.000 2.782 296 N HA -0.138 4.602 4.740 0.000 0.000 0.251 296 N C -0.334 175.169 175.510 -0.012 0.000 1.101 296 N CA 1.279 54.323 53.050 -0.011 0.000 0.764 296 N CB -1.927 36.554 38.487 -0.010 0.000 1.122 296 N HN 0.591 nan 8.380 nan 0.000 0.561 297 S N -1.653 114.040 115.700 -0.011 0.000 2.608 297 S HA 0.578 5.048 4.470 0.000 0.000 0.291 297 S C 1.595 176.187 174.600 -0.014 0.000 1.146 297 S CA 0.111 58.303 58.200 -0.012 0.000 1.043 297 S CB 2.194 65.388 63.200 -0.010 0.000 1.037 297 S HN 0.272 nan 8.310 nan 0.000 0.520 298 S N 2.619 118.309 115.700 -0.016 0.000 2.380 298 S HA -0.237 4.233 4.470 0.000 0.000 0.229 298 S C 2.066 176.656 174.600 -0.016 0.000 1.043 298 S CA 1.260 59.450 58.200 -0.017 0.000 1.038 298 S CB -1.491 61.697 63.200 -0.020 0.000 0.872 298 S HN 1.255 nan 8.310 nan 0.000 0.456 299 A N 2.556 125.366 122.820 -0.016 0.000 1.883 299 A HA 0.186 4.506 4.320 0.000 0.000 0.217 299 A C 2.637 180.211 177.584 -0.016 0.000 1.186 299 A CA 2.261 54.289 52.037 -0.016 0.000 0.624 299 A CB -1.660 17.331 19.000 -0.015 0.000 0.822 299 A HN 0.992 nan 8.150 nan 0.000 0.444 300 A N 0.142 122.953 122.820 -0.015 0.000 1.865 300 A HA -0.225 4.095 4.320 0.000 0.000 0.217 300 A C 2.080 179.655 177.584 -0.014 0.000 1.191 300 A CA 1.991 54.019 52.037 -0.015 0.000 0.623 300 A CB -0.569 18.422 19.000 -0.014 0.000 0.826 300 A HN 0.591 nan 8.150 nan 0.000 0.444 301 K N -0.190 120.202 120.400 -0.013 0.000 2.152 301 K HA -0.038 4.282 4.320 0.000 0.000 0.206 301 K C 2.075 178.668 176.600 -0.012 0.000 1.048 301 K CA 1.086 57.365 56.287 -0.012 0.000 0.933 301 K CB -0.317 32.176 32.500 -0.012 0.000 0.721 301 K HN 0.452 nan 8.250 nan 0.000 0.447 302 A N 0.649 123.461 122.820 -0.013 0.000 2.067 302 A HA 0.118 4.439 4.320 0.000 0.000 0.217 302 A C 1.568 179.145 177.584 -0.012 0.000 1.156 302 A CA 1.160 53.189 52.037 -0.013 0.000 0.683 302 A CB -0.242 18.749 19.000 -0.014 0.000 0.808 302 A HN 0.431 nan 8.150 nan 0.000 0.455 303 G N -1.254 107.538 108.800 -0.013 0.000 2.141 303 G HA2 -0.135 3.825 3.960 0.000 0.000 0.164 303 G HA3 -0.135 3.825 3.960 0.000 0.000 0.164 303 G C -0.050 174.841 174.900 -0.015 0.000 1.009 303 G CA -0.077 45.016 45.100 -0.013 0.000 0.677 303 G HN 0.379 nan 8.290 nan 0.000 0.508 304 I N 1.144 121.703 120.570 -0.019 0.000 2.416 304 I HA 0.569 4.739 4.170 0.000 0.000 0.288 304 I C 0.783 176.881 176.117 -0.032 0.000 1.051 304 I CA 0.292 61.577 61.300 -0.025 0.000 1.375 304 I CB 0.974 38.959 38.000 -0.025 0.000 1.407 304 I HN 0.323 nan 8.210 nan 0.000 0.516 305 K N 4.682 125.059 120.400 -0.038 0.000 2.295 305 K HA 0.881 5.201 4.320 0.000 0.000 0.239 305 K C -0.039 176.514 176.600 -0.078 0.000 0.991 305 K CA -0.343 55.917 56.287 -0.046 0.000 0.845 305 K CB 1.296 33.777 32.500 -0.032 0.000 1.197 305 K HN 0.756 nan 8.250 nan 0.000 0.441 306 A N -0.643 122.123 122.820 -0.089 0.000 2.475 306 A HA 0.510 4.830 4.320 0.000 0.000 0.239 306 A C 1.694 179.178 177.584 -0.167 0.000 1.087 306 A CA 1.171 53.116 52.037 -0.153 0.000 0.779 306 A CB -0.769 18.163 19.000 -0.113 0.000 1.036 306 A HN 2.546 nan 8.150 nan 0.000 0.506 307 G N 0.316 108.917 108.800 -0.333 0.000 2.184 307 G HA2 -0.203 3.757 3.960 0.000 0.000 0.264 307 G HA3 -0.203 3.757 3.960 0.000 0.000 0.264 307 G C -0.123 174.715 174.900 -0.104 0.000 0.975 307 G CA 0.594 45.587 45.100 -0.179 0.000 0.642 307 G HN 0.895 nan 8.290 nan 0.000 0.536 308 D N -0.415 119.870 120.400 -0.192 0.000 2.313 308 D HA 0.550 5.190 4.640 0.000 0.000 0.247 308 D C 0.253 176.527 176.300 -0.044 0.000 1.094 308 D CA -0.094 53.862 54.000 -0.073 0.000 0.925 308 D CB 1.820 42.582 40.800 -0.063 0.000 1.188 308 D HN 0.135 nan 8.370 nan 0.000 0.430 309 V N 3.035 122.985 119.914 0.060 0.000 2.378 309 V HA 0.297 4.417 4.120 0.000 0.000 0.288 309 V C 0.199 176.337 176.094 0.075 0.000 1.016 309 V CA -0.732 61.637 62.300 0.115 0.000 0.840 309 V CB 1.089 33.010 31.823 0.163 0.000 0.994 309 V HN 0.392 nan 8.190 nan 0.000 0.431 310 I N 4.715 125.331 120.570 0.077 0.000 2.496 310 I HA 0.229 4.399 4.170 0.000 0.000 0.285 310 I C 1.410 177.560 176.117 0.057 0.000 1.080 310 I CA 0.222 61.553 61.300 0.053 0.000 1.404 310 I CB 1.509 39.534 38.000 0.043 0.000 1.403 310 I HN 0.810 nan 8.210 nan 0.000 0.539 311 T N -0.154 114.423 114.554 0.038 0.000 2.955 311 T HA 0.162 4.512 4.350 0.000 0.000 0.251 311 T C 0.479 175.192 174.700 0.023 0.000 1.002 311 T CA 0.070 62.191 62.100 0.035 0.000 0.970 311 T CB 0.290 69.177 68.868 0.032 0.000 1.091 311 T HN 0.629 nan 8.240 nan 0.000 0.495 312 S N 0.716 116.424 115.700 0.014 0.000 2.579 312 S HA 0.758 5.228 4.470 0.000 0.000 0.272 312 S C -1.817 172.782 174.600 -0.003 0.000 1.141 312 S CA -0.989 57.215 58.200 0.006 0.000 0.843 312 S CB 2.240 65.444 63.200 0.006 0.000 1.122 312 S HN 0.363 nan 8.310 nan 0.000 0.468 313 L N 2.233 123.451 121.223 -0.008 0.000 2.404 313 L HA 0.627 4.967 4.340 0.000 0.000 0.272 313 L C -0.356 176.506 176.870 -0.014 0.000 0.980 313 L CA 0.199 55.029 54.840 -0.016 0.000 0.836 313 L CB 0.630 42.674 42.059 -0.025 0.000 1.238 313 L HN 0.868 nan 8.230 nan 0.000 0.408 314 N N 4.215 122.907 118.700 -0.013 0.000 2.721 314 N HA -0.218 4.522 4.740 0.000 0.000 0.249 314 N C 0.998 176.503 175.510 -0.007 0.000 1.072 314 N CA 1.506 54.550 53.050 -0.011 0.000 0.710 314 N CB -1.186 37.293 38.487 -0.014 0.000 0.993 314 N HN 1.305 nan 8.380 nan 0.000 0.547 315 G N -1.501 107.296 108.800 -0.005 0.000 2.358 315 G HA2 -0.335 3.625 3.960 0.000 0.000 0.224 315 G HA3 -0.335 3.625 3.960 0.000 0.000 0.224 315 G C -0.031 174.869 174.900 -0.000 0.000 1.073 315 G CA 0.429 45.528 45.100 -0.002 0.000 0.635 315 G HN 0.310 nan 8.290 nan 0.000 0.509 316 K N 2.498 122.897 120.400 -0.002 0.000 2.383 316 K HA 0.388 4.708 4.320 0.000 0.000 0.286 316 K C -2.241 174.359 176.600 0.001 0.000 1.051 316 K CA -1.552 54.734 56.287 -0.000 0.000 0.974 316 K CB 0.888 33.386 32.500 -0.003 0.000 0.968 316 K HN 0.226 nan 8.250 nan 0.000 0.475 317 P HA -0.004 nan 4.420 nan 0.000 0.269 317 P C -0.144 177.162 177.300 0.010 0.000 1.211 317 P CA -0.267 62.839 63.100 0.010 0.000 0.781 317 P CB 0.402 32.109 31.700 0.013 0.000 0.877 318 I N 1.376 121.955 120.570 0.016 0.000 2.336 318 I HA 0.125 4.295 4.170 0.000 0.000 0.292 318 I C 1.298 177.432 176.117 0.028 0.000 0.991 318 I CA 0.259 61.569 61.300 0.017 0.000 1.227 318 I CB 1.065 39.077 38.000 0.021 0.000 1.366 318 I HN 0.346 nan 8.210 nan 0.000 0.466 319 S N 4.022 119.738 115.700 0.027 0.000 2.377 319 S HA 0.131 4.601 4.470 0.000 0.000 0.223 319 S C 0.604 175.234 174.600 0.051 0.000 1.030 319 S CA 0.641 58.864 58.200 0.037 0.000 0.970 319 S CB -0.449 62.773 63.200 0.037 0.000 0.830 319 S HN 0.829 nan 8.310 nan 0.000 0.473 320 S N -1.183 114.551 115.700 0.056 0.000 2.611 320 S HA 0.540 5.010 4.470 0.000 0.000 0.268 320 S C -0.008 174.661 174.600 0.116 0.000 1.156 320 S CA -0.575 57.682 58.200 0.094 0.000 0.817 320 S CB 0.096 63.349 63.200 0.089 0.000 1.122 320 S HN 0.110 nan 8.310 nan 0.000 0.466 321 F N 1.804 121.768 119.950 0.023 0.000 2.134 321 F HA 0.081 4.608 4.527 -0.000 0.000 0.299 321 F C 2.547 178.351 175.800 0.007 0.000 1.097 321 F CA 2.263 60.276 58.000 0.021 0.000 1.264 321 F CB -0.771 38.247 39.000 0.030 0.000 1.001 321 F HN 0.837 nan 8.300 nan 0.000 0.479 322 A N 0.300 123.217 122.820 0.162 0.000 1.940 322 A HA -0.121 4.199 4.320 0.000 0.000 0.219 322 A C 2.383 179.935 177.584 -0.054 0.000 1.176 322 A CA 1.883 53.945 52.037 0.043 0.000 0.631 322 A CB -1.534 17.501 19.000 0.059 0.000 0.814 322 A HN 0.519 nan 8.150 nan 0.000 0.446 323 A N -0.505 122.293 122.820 -0.036 0.000 1.873 323 A HA 0.014 4.334 4.320 0.000 0.000 0.215 323 A C 2.118 179.653 177.584 -0.082 0.000 1.186 323 A CA 1.639 53.647 52.037 -0.049 0.000 0.616 323 A CB -0.697 18.293 19.000 -0.017 0.000 0.823 323 A HN 0.722 nan 8.150 nan 0.000 0.442 324 L N 0.165 121.315 121.223 -0.123 0.000 2.013 324 L HA -0.196 4.144 4.340 0.000 0.000 0.212 324 L C 2.455 179.212 176.870 -0.189 0.000 1.073 324 L CA 2.596 57.338 54.840 -0.164 0.000 0.753 324 L CB -0.686 41.239 42.059 -0.223 0.000 0.890 324 L HN 0.495 nan 8.230 nan 0.000 0.432 325 R N -0.695 119.639 120.500 -0.277 0.000 2.096 325 R HA -0.202 4.138 4.340 0.000 0.000 0.240 325 R C 2.125 178.486 176.300 0.100 0.000 1.139 325 R CA 1.650 57.654 56.100 -0.159 0.000 0.952 325 R CB -0.439 29.727 30.300 -0.224 0.000 0.854 325 R HN 0.539 nan 8.270 nan 0.000 0.436 326 A N 0.638 123.499 122.820 0.068 0.000 1.930 326 A HA -0.149 4.171 4.320 0.000 0.000 0.217 326 A C 2.051 179.619 177.584 -0.027 0.000 1.175 326 A CA 1.001 53.100 52.037 0.104 0.000 0.627 326 A CB -0.321 18.676 19.000 -0.005 0.000 0.815 326 A HN 0.391 nan 8.150 nan 0.000 0.443 327 Q N -0.039 119.729 119.800 -0.054 0.000 1.948 327 Q HA -0.176 4.164 4.340 0.000 0.000 0.205 327 Q C 2.438 178.384 176.000 -0.089 0.000 0.992 327 Q CA 2.350 58.111 55.803 -0.069 0.000 0.849 327 Q CB -1.247 27.453 28.738 -0.064 0.000 0.918 327 Q HN 0.769 nan 8.270 nan 0.000 0.421 328 V N -1.708 118.152 119.914 -0.090 0.000 2.626 328 V HA 0.001 4.121 4.120 0.000 0.000 0.252 328 V C 2.118 178.120 176.094 -0.153 0.000 1.067 328 V CA 2.039 64.279 62.300 -0.100 0.000 1.081 328 V CB -1.536 30.237 31.823 -0.085 0.000 0.686 328 V HN 0.327 nan 8.190 nan 0.000 0.468 329 G N 0.925 109.597 108.800 -0.214 0.000 2.498 329 G HA2 -0.189 3.771 3.960 0.000 0.000 0.219 329 G HA3 -0.189 3.771 3.960 0.000 0.000 0.219 329 G C 1.555 176.158 174.900 -0.495 0.000 1.119 329 G CA 1.577 46.356 45.100 -0.536 0.000 0.766 329 G HN 0.747 nan 8.290 nan 0.000 0.552 330 T N -2.608 111.773 114.554 -0.288 0.000 3.014 330 T HA 0.391 4.741 4.350 0.000 0.000 0.250 330 T C 1.123 175.741 174.700 -0.137 0.000 1.060 330 T CA -0.327 61.650 62.100 -0.206 0.000 1.040 330 T CB 0.022 68.802 68.868 -0.147 0.000 0.971 330 T HN 0.107 nan 8.240 nan 0.000 0.497 331 M N 2.556 122.081 119.600 -0.124 0.000 2.233 331 M HA 0.385 4.865 4.480 0.000 0.000 0.350 331 M C -2.516 173.736 176.300 -0.080 0.000 1.176 331 M CA -2.075 53.174 55.300 -0.085 0.000 1.150 331 M CB 0.376 32.932 32.600 -0.073 0.000 1.530 331 M HN -0.088 nan 8.290 nan 0.000 0.459 332 P HA 0.133 nan 4.420 nan 0.000 0.272 332 P C -0.696 176.571 177.300 -0.054 0.000 1.223 332 P CA -0.516 62.559 63.100 -0.041 0.000 0.784 332 P CB 0.360 32.059 31.700 -0.001 0.000 0.923 333 V N 1.962 121.834 119.914 -0.071 0.000 2.788 333 V HA 0.217 4.337 4.120 0.000 0.000 0.307 333 V C 1.737 177.801 176.094 -0.050 0.000 1.069 333 V CA 1.897 64.155 62.300 -0.070 0.000 1.173 333 V CB -0.525 31.242 31.823 -0.093 0.000 0.925 333 V HN 1.044 nan 8.190 nan 0.000 0.492 334 G N 3.558 112.332 108.800 -0.043 0.000 2.176 334 G HA2 -0.257 3.703 3.960 0.000 0.000 0.253 334 G HA3 -0.257 3.703 3.960 0.000 0.000 0.253 334 G C 0.373 175.258 174.900 -0.026 0.000 0.979 334 G CA 0.146 45.227 45.100 -0.032 0.000 0.641 334 G HN 0.791 nan 8.290 nan 0.000 0.530 335 S N 0.748 116.430 115.700 -0.030 0.000 2.515 335 S HA 0.312 4.782 4.470 0.000 0.000 0.285 335 S C 0.506 175.090 174.600 -0.026 0.000 1.265 335 S CA 0.331 58.515 58.200 -0.027 0.000 1.079 335 S CB 1.237 64.417 63.200 -0.033 0.000 0.877 335 S HN 0.542 nan 8.310 nan 0.000 0.493 336 K N 3.450 123.837 120.400 -0.021 0.000 2.276 336 K HA 0.423 4.743 4.320 0.000 0.000 0.285 336 K C -0.588 176.000 176.600 -0.020 0.000 1.062 336 K CA -0.548 55.727 56.287 -0.019 0.000 0.918 336 K CB 0.097 32.588 32.500 -0.015 0.000 1.055 336 K HN 0.503 nan 8.250 nan 0.000 0.477 337 L N 0.869 122.079 121.223 -0.021 0.000 2.322 337 L HA 0.706 5.046 4.340 0.000 0.000 0.252 337 L C -0.697 176.162 176.870 -0.018 0.000 1.055 337 L CA -0.755 54.073 54.840 -0.021 0.000 0.849 337 L CB 1.775 43.818 42.059 -0.027 0.000 1.446 337 L HN 0.585 nan 8.230 nan 0.000 0.416 338 T N -0.982 113.561 114.554 -0.017 0.000 2.886 338 T HA 0.804 5.154 4.350 0.000 0.000 0.292 338 T C -0.726 173.966 174.700 -0.014 0.000 1.012 338 T CA -0.577 61.515 62.100 -0.014 0.000 0.982 338 T CB 1.152 70.014 68.868 -0.010 0.000 1.018 338 T HN 0.710 nan 8.240 nan 0.000 0.451 339 L N 1.965 123.181 121.223 -0.012 0.000 2.342 339 L HA 0.786 5.127 4.340 0.000 0.000 0.271 339 L C 0.678 177.545 176.870 -0.004 0.000 1.008 339 L CA -1.249 53.585 54.840 -0.010 0.000 0.818 339 L CB 2.147 44.198 42.059 -0.013 0.000 1.296 339 L HN 1.011 nan 8.230 nan 0.000 0.427 340 G N 2.486 111.286 108.800 0.000 0.000 2.415 340 G HA2 0.586 4.546 3.960 0.000 0.000 0.317 340 G HA3 0.586 4.546 3.960 0.000 0.000 0.317 340 G C -0.887 174.019 174.900 0.011 0.000 1.152 340 G CA -0.230 44.873 45.100 0.005 0.000 0.956 340 G HN 0.166 nan 8.290 nan 0.000 0.458 341 L N 1.439 122.668 121.223 0.010 0.000 2.358 341 L HA 0.670 5.010 4.340 0.000 0.000 0.268 341 L C -0.228 176.654 176.870 0.020 0.000 1.032 341 L CA -1.032 53.816 54.840 0.014 0.000 0.805 341 L CB 1.936 43.998 42.059 0.006 0.000 1.253 341 L HN 0.367 nan 8.230 nan 0.000 0.452 342 L N 2.062 123.302 121.223 0.029 0.000 2.471 342 L HA 0.511 4.851 4.340 0.000 0.000 0.263 342 L C -0.886 176.007 176.870 0.039 0.000 0.985 342 L CA -0.278 54.582 54.840 0.034 0.000 0.868 342 L CB 0.594 42.679 42.059 0.044 0.000 1.203 342 L HN 0.689 nan 8.230 nan 0.000 0.429 343 R N 2.090 122.607 120.500 0.028 0.000 2.439 343 R HA 0.666 5.006 4.340 0.000 0.000 0.310 343 R C -1.012 175.304 176.300 0.027 0.000 0.955 343 R CA -0.624 55.494 56.100 0.029 0.000 0.853 343 R CB 1.214 31.523 30.300 0.016 0.000 1.171 343 R HN 0.433 nan 8.270 nan 0.000 0.449 344 D N 2.682 123.102 120.400 0.034 0.000 2.699 344 D HA -0.158 4.482 4.640 0.000 0.000 0.239 344 D C 0.751 177.065 176.300 0.023 0.000 1.136 344 D CA 1.837 55.853 54.000 0.027 0.000 0.668 344 D CB -1.206 39.606 40.800 0.020 0.000 1.060 344 D HN 1.178 nan 8.370 nan 0.000 0.429 345 G N -0.355 108.461 108.800 0.026 0.000 2.258 345 G HA2 -0.368 3.592 3.960 0.000 0.000 0.274 345 G HA3 -0.368 3.592 3.960 0.000 0.000 0.274 345 G C 0.227 175.137 174.900 0.018 0.000 1.021 345 G CA 0.985 46.098 45.100 0.021 0.000 0.798 345 G HN 0.513 nan 8.290 nan 0.000 0.507 346 K N 0.029 120.440 120.400 0.018 0.000 2.463 346 K HA 0.468 4.788 4.320 0.000 0.000 0.255 346 K C 0.111 176.719 176.600 0.014 0.000 0.942 346 K CA -0.693 55.603 56.287 0.014 0.000 0.814 346 K CB 0.951 33.459 32.500 0.012 0.000 1.122 346 K HN 0.052 nan 8.250 nan 0.000 0.425 347 Q N 2.677 122.484 119.800 0.012 0.000 2.297 347 Q HA 0.235 4.575 4.340 0.000 0.000 0.267 347 Q C -0.840 175.165 176.000 0.009 0.000 1.006 347 Q CA -0.069 55.741 55.803 0.012 0.000 0.896 347 Q CB 1.118 29.863 28.738 0.010 0.000 1.186 347 Q HN 0.417 nan 8.270 nan 0.000 0.392 348 V N 3.971 123.890 119.914 0.008 0.000 2.735 348 V HA 0.475 4.595 4.120 0.000 0.000 0.310 348 V C -0.376 175.720 176.094 0.003 0.000 1.061 348 V CA -1.059 61.244 62.300 0.005 0.000 0.913 348 V CB 2.401 34.226 31.823 0.003 0.000 1.005 348 V HN 0.657 nan 8.190 nan 0.000 0.428 349 N N 1.440 120.141 118.700 0.001 0.000 2.314 349 N HA 0.773 5.513 4.740 0.000 0.000 0.304 349 N C -1.307 174.201 175.510 -0.004 0.000 1.073 349 N CA -0.321 52.728 53.050 -0.001 0.000 0.822 349 N CB 2.393 40.880 38.487 -0.001 0.000 1.280 349 N HN 0.513 nan 8.380 nan 0.000 0.489 350 V N 1.765 121.676 119.914 -0.006 0.000 2.888 350 V HA 0.470 4.590 4.120 0.000 0.000 0.309 350 V C -1.413 174.675 176.094 -0.010 0.000 1.114 350 V CA -0.792 61.503 62.300 -0.008 0.000 0.940 350 V CB 2.144 33.962 31.823 -0.009 0.000 1.021 350 V HN 0.567 nan 8.190 nan 0.000 0.426 351 N N 5.584 124.278 118.700 -0.010 0.000 2.426 351 N HA 0.642 5.382 4.740 0.000 0.000 0.275 351 N C -0.870 174.632 175.510 -0.014 0.000 1.019 351 N CA -0.100 52.943 53.050 -0.011 0.000 0.941 351 N CB 1.778 40.259 38.487 -0.010 0.000 1.123 351 N HN 0.610 nan 8.380 nan 0.000 0.486 352 L N 0.534 121.747 121.223 -0.016 0.000 2.279 352 L HA 0.552 4.892 4.340 0.000 0.000 0.262 352 L C -0.093 176.764 176.870 -0.020 0.000 1.019 352 L CA -0.671 54.158 54.840 -0.019 0.000 0.823 352 L CB 2.218 44.264 42.059 -0.021 0.000 1.358 352 L HN 0.431 nan 8.230 nan 0.000 0.432 353 E N 1.451 121.638 120.200 -0.022 0.000 2.294 353 E HA 0.337 4.687 4.350 0.000 0.000 0.272 353 E C -1.444 175.139 176.600 -0.028 0.000 0.896 353 E CA -0.585 55.801 56.400 -0.024 0.000 0.802 353 E CB 1.607 31.294 29.700 -0.021 0.000 1.267 353 E HN 0.439 nan 8.360 nan 0.000 0.406 354 L N 3.355 124.558 121.223 -0.033 0.000 2.514 354 L HA 0.058 4.398 4.340 0.000 0.000 0.280 354 L C 0.571 177.418 176.870 -0.039 0.000 1.223 354 L CA 0.748 55.564 54.840 -0.039 0.000 0.864 354 L CB 0.396 42.426 42.059 -0.048 0.000 1.118 354 L HN 0.595 nan 8.230 nan 0.000 0.494 355 Q N 1.540 121.317 119.800 -0.039 0.000 2.572 355 Q HA 0.365 4.705 4.340 0.000 0.000 0.284 355 Q C -1.195 174.777 176.000 -0.045 0.000 1.091 355 Q CA -0.964 54.816 55.803 -0.039 0.000 0.840 355 Q CB 1.600 30.320 28.738 -0.030 0.000 1.433 355 Q HN 0.478 nan 8.270 nan 0.000 0.471 356 Q N 0.797 120.570 119.800 -0.045 0.000 2.344 356 Q HA 0.238 4.578 4.340 0.000 0.000 0.253 356 Q C -0.864 175.113 176.000 -0.038 0.000 1.050 356 Q CA -0.200 55.572 55.803 -0.051 0.000 0.912 356 Q CB 0.754 29.460 28.738 -0.053 0.000 1.258 356 Q HN 0.345 nan 8.270 nan 0.000 0.443 357 S N 1.670 117.348 115.700 -0.036 0.000 2.509 357 S HA -0.053 4.417 4.470 0.000 0.000 0.287 357 S C 1.321 175.909 174.600 -0.020 0.000 1.248 357 S CA -0.102 58.085 58.200 -0.022 0.000 1.089 357 S CB 0.652 63.843 63.200 -0.014 0.000 0.900 357 S HN 0.812 nan 8.310 nan 0.000 0.496 358 S N 2.935 118.626 115.700 -0.015 0.000 2.368 358 S HA -0.089 4.381 4.470 0.000 0.000 0.224 358 S C 0.696 175.291 174.600 -0.009 0.000 1.029 358 S CA 0.395 58.587 58.200 -0.014 0.000 0.988 358 S CB -0.103 63.090 63.200 -0.011 0.000 0.838 358 S HN 0.773 nan 8.310 nan 0.000 0.462 359 Q N 0.322 120.120 119.800 -0.003 0.000 2.297 359 Q HA 0.460 4.800 4.340 0.000 0.000 0.268 359 Q C 0.120 176.124 176.000 0.007 0.000 1.045 359 Q CA 0.285 56.089 55.803 0.002 0.000 0.861 359 Q CB 1.266 30.006 28.738 0.004 0.000 1.344 359 Q HN 0.614 nan 8.270 nan 0.000 0.452 360 N N 1.302 120.008 118.700 0.010 0.000 2.708 360 N HA -0.305 4.435 4.740 0.000 0.000 0.249 360 N C 0.765 176.286 175.510 0.019 0.000 1.097 360 N CA 1.656 54.716 53.050 0.018 0.000 0.710 360 N CB -2.111 36.390 38.487 0.024 0.000 1.032 360 N HN 0.792 nan 8.380 nan 0.000 0.551 361 Q N -1.013 118.790 119.800 0.006 0.000 2.050 361 Q HA 0.136 4.476 4.340 0.000 0.000 0.202 361 Q C 0.250 176.247 176.000 -0.005 0.000 0.980 361 Q CA 2.016 57.816 55.803 -0.005 0.000 0.840 361 Q CB 0.164 28.890 28.738 -0.020 0.000 0.898 361 Q HN 0.843 nan 8.270 nan 0.000 0.424 362 V N 1.636 121.548 119.914 -0.004 0.000 2.777 362 V HA 0.184 4.304 4.120 0.000 0.000 0.306 362 V C -1.224 174.874 176.094 0.006 0.000 1.112 362 V CA -0.982 61.315 62.300 -0.006 0.000 0.917 362 V CB 1.914 33.719 31.823 -0.031 0.000 1.018 362 V HN 0.196 nan 8.190 nan 0.000 0.426 363 D N 1.726 122.138 120.400 0.019 0.000 2.361 363 D HA 0.194 4.834 4.640 0.000 0.000 0.239 363 D C 1.275 177.591 176.300 0.027 0.000 1.200 363 D CA 0.556 54.576 54.000 0.033 0.000 0.915 363 D CB 1.206 42.032 40.800 0.045 0.000 1.170 363 D HN 0.676 nan 8.370 nan 0.000 0.444 364 S N -1.155 114.584 115.700 0.065 0.000 2.458 364 S HA -0.101 4.369 4.470 0.000 0.000 0.223 364 S C 1.715 176.391 174.600 0.127 0.000 1.019 364 S CA 0.552 58.818 58.200 0.111 0.000 0.937 364 S CB -0.268 63.071 63.200 0.232 0.000 0.788 364 S HN 0.409 nan 8.310 nan 0.000 0.511 365 S N 1.919 117.684 115.700 0.109 0.000 2.474 365 S HA 0.013 4.483 4.470 0.000 0.000 0.235 365 S C 1.631 176.266 174.600 0.059 0.000 0.997 365 S CA 0.897 59.160 58.200 0.106 0.000 0.949 365 S CB -0.707 62.545 63.200 0.086 0.000 0.766 365 S HN 0.457 nan 8.310 nan 0.000 0.517 366 S N 1.003 116.713 115.700 0.016 0.000 2.527 366 S HA 0.338 4.808 4.470 0.000 0.000 0.222 366 S C 1.401 175.961 174.600 -0.066 0.000 0.985 366 S CA 0.443 58.635 58.200 -0.014 0.000 0.921 366 S CB -0.241 62.948 63.200 -0.018 0.000 0.772 366 S HN 0.589 nan 8.310 nan 0.000 0.529 367 I N -1.446 119.036 120.570 -0.147 0.000 4.124 367 I HA 0.212 4.382 4.170 0.000 0.000 0.311 367 I C 0.711 176.618 176.117 -0.350 0.000 1.259 367 I CA 0.568 61.677 61.300 -0.317 0.000 1.315 367 I CB 0.198 37.871 38.000 -0.544 0.000 1.223 367 I HN 0.190 nan 8.210 nan 0.000 0.441 368 F N 0.735 120.699 119.950 0.024 0.000 2.695 368 F HA 0.239 4.766 4.527 -0.000 0.000 0.303 368 F C 0.864 176.683 175.800 0.030 0.000 1.091 368 F CA -0.110 57.906 58.000 0.026 0.000 1.300 368 F CB 0.086 39.101 39.000 0.025 0.000 1.071 368 F HN 0.080 nan 8.300 nan 0.000 0.578 369 N N 1.110 119.903 118.700 0.157 0.000 2.642 369 N HA -0.196 4.544 4.740 0.000 0.000 0.269 369 N C 0.579 176.167 175.510 0.130 0.000 1.073 369 N CA 0.699 53.819 53.050 0.117 0.000 0.748 369 N CB -0.926 37.616 38.487 0.092 0.000 0.894 369 N HN 0.693 nan 8.380 nan 0.000 0.548 370 G N 0.181 109.061 108.800 0.133 0.000 2.559 370 G HA2 -0.046 3.914 3.960 0.000 0.000 0.202 370 G HA3 -0.046 3.914 3.960 0.000 0.000 0.202 370 G C -0.294 174.668 174.900 0.102 0.000 0.992 370 G CA 0.008 45.175 45.100 0.111 0.000 0.764 370 G HN 0.342 nan 8.290 nan 0.000 0.525 371 I N 2.441 123.096 120.570 0.142 0.000 2.388 371 I HA 0.644 4.814 4.170 0.000 0.000 0.281 371 I C 0.551 176.743 176.117 0.125 0.000 1.046 371 I CA -0.533 60.836 61.300 0.115 0.000 1.187 371 I CB -0.018 38.042 38.000 0.100 0.000 1.351 371 I HN 0.371 nan 8.210 nan 0.000 0.472 372 E N 2.869 123.117 120.200 0.079 0.000 2.254 372 E HA 0.683 5.033 4.350 0.000 0.000 0.258 372 E C 0.950 177.581 176.600 0.053 0.000 1.033 372 E CA -0.494 55.947 56.400 0.068 0.000 0.893 372 E CB 1.081 30.812 29.700 0.051 0.000 1.204 372 E HN 1.000 nan 8.360 nan 0.000 0.425 373 G N -1.854 106.974 108.800 0.046 0.000 2.164 373 G HA2 0.404 4.364 3.960 0.000 0.000 0.212 373 G HA3 0.404 4.364 3.960 0.000 0.000 0.212 373 G C 0.188 175.112 174.900 0.038 0.000 1.031 373 G CA 0.487 45.608 45.100 0.034 0.000 0.730 373 G HN 1.982 nan 8.290 nan 0.000 0.501 374 A N -0.335 122.517 122.820 0.052 0.000 2.512 374 A HA 0.674 4.994 4.320 0.000 0.000 0.290 374 A C -0.480 177.139 177.584 0.059 0.000 1.041 374 A CA -0.329 51.742 52.037 0.056 0.000 0.911 374 A CB 0.913 19.956 19.000 0.071 0.000 1.407 374 A HN 0.360 nan 8.150 nan 0.000 0.398 375 E N 2.094 122.319 120.200 0.042 0.000 2.231 375 E HA 0.749 5.099 4.350 0.000 0.000 0.277 375 E C -0.043 176.574 176.600 0.030 0.000 0.999 375 E CA -0.404 56.017 56.400 0.035 0.000 0.827 375 E CB 1.723 31.439 29.700 0.027 0.000 1.101 375 E HN 0.779 nan 8.360 nan 0.000 0.393 376 M N -0.561 119.051 119.600 0.020 0.000 2.578 376 M HA 0.642 5.122 4.480 0.000 0.000 0.276 376 M C -1.071 175.225 176.300 -0.006 0.000 1.245 376 M CA -0.850 54.457 55.300 0.012 0.000 0.871 376 M CB 2.209 34.824 32.600 0.024 0.000 1.722 376 M HN 0.521 nan 8.290 nan 0.000 0.473 377 S N -0.321 115.373 115.700 -0.011 0.000 2.688 377 S HA 0.601 5.071 4.470 0.000 0.000 0.275 377 S C -1.173 173.414 174.600 -0.022 0.000 1.175 377 S CA -1.097 57.090 58.200 -0.022 0.000 0.818 377 S CB 1.270 64.458 63.200 -0.020 0.000 1.157 377 S HN 0.796 nan 8.310 nan 0.000 0.482 378 N N 1.232 119.915 118.700 -0.029 0.000 2.453 378 N HA 0.244 4.984 4.740 0.000 0.000 0.253 378 N C -0.594 174.904 175.510 -0.020 0.000 1.252 378 N CA 0.057 53.092 53.050 -0.026 0.000 0.917 378 N CB 0.330 38.798 38.487 -0.031 0.000 1.117 378 N HN 0.626 nan 8.380 nan 0.000 0.442 379 K N 0.429 120.819 120.400 -0.018 0.000 2.323 379 K HA 0.381 4.701 4.320 0.000 0.000 0.259 379 K C 0.842 177.433 176.600 -0.015 0.000 0.947 379 K CA -0.448 55.831 56.287 -0.015 0.000 0.819 379 K CB 0.870 33.362 32.500 -0.012 0.000 1.109 379 K HN 0.611 nan 8.250 nan 0.000 0.429 380 G N 2.749 111.541 108.800 -0.014 0.000 2.700 380 G HA2 -0.421 3.539 3.960 0.000 0.000 0.350 380 G HA3 -0.421 3.539 3.960 0.000 0.000 0.350 380 G C -0.125 174.767 174.900 -0.015 0.000 1.250 380 G CA 0.961 46.053 45.100 -0.013 0.000 0.978 380 G HN 0.779 nan 8.290 nan 0.000 0.551 381 K N -0.076 120.317 120.400 -0.013 0.000 2.478 381 K HA 0.577 4.897 4.320 0.000 0.000 0.236 381 K C 0.243 176.836 176.600 -0.012 0.000 1.021 381 K CA 0.617 56.897 56.287 -0.013 0.000 1.010 381 K CB 0.089 32.582 32.500 -0.011 0.000 1.331 381 K HN 1.013 nan 8.250 nan 0.000 0.470 382 D N 1.746 122.138 120.400 -0.013 0.000 2.697 382 D HA -0.131 4.509 4.640 0.000 0.000 0.238 382 D C 0.393 176.687 176.300 -0.011 0.000 1.152 382 D CA 1.112 55.105 54.000 -0.012 0.000 0.666 382 D CB -0.401 40.393 40.800 -0.010 0.000 1.037 382 D HN 0.691 nan 8.370 nan 0.000 0.423 383 Q N -0.610 119.183 119.800 -0.012 0.000 2.172 383 Q HA 0.461 4.801 4.340 0.000 0.000 0.217 383 Q C 1.234 177.226 176.000 -0.013 0.000 0.832 383 Q CA 0.558 56.354 55.803 -0.012 0.000 1.010 383 Q CB 1.050 29.781 28.738 -0.011 0.000 1.133 383 Q HN 0.553 nan 8.270 nan 0.000 0.489 384 G N -0.182 108.609 108.800 -0.014 0.000 2.566 384 G HA2 -0.178 3.782 3.960 0.000 0.000 0.599 384 G HA3 -0.178 3.782 3.960 0.000 0.000 0.599 384 G C -1.041 173.850 174.900 -0.014 0.000 1.292 384 G CA -0.717 44.374 45.100 -0.014 0.000 0.922 384 G HN 0.001 nan 8.290 nan 0.000 0.514 385 V N 0.706 120.613 119.914 -0.012 0.000 2.294 385 V HA 0.534 4.654 4.120 0.000 0.000 0.272 385 V C 0.948 177.041 176.094 -0.002 0.000 1.027 385 V CA -0.206 62.087 62.300 -0.010 0.000 0.823 385 V CB 0.823 32.639 31.823 -0.011 0.000 1.030 385 V HN 1.247 nan 8.190 nan 0.000 0.457 386 V N 6.898 126.810 119.914 -0.004 0.000 2.732 386 V HA 0.411 4.531 4.120 0.000 0.000 0.297 386 V C 0.130 176.229 176.094 0.007 0.000 1.060 386 V CA 0.071 62.371 62.300 0.000 0.000 1.038 386 V CB 1.960 33.781 31.823 -0.003 0.000 1.003 386 V HN 0.581 nan 8.190 nan 0.000 0.481 387 V N 7.682 127.604 119.914 0.013 0.000 2.385 387 V HA 0.260 4.380 4.120 0.000 0.000 0.269 387 V C 0.874 176.977 176.094 0.014 0.000 1.043 387 V CA 0.061 62.373 62.300 0.021 0.000 0.906 387 V CB 0.633 32.474 31.823 0.029 0.000 0.995 387 V HN 1.038 nan 8.190 nan 0.000 0.467 388 N N 3.461 122.169 118.700 0.014 0.000 2.132 388 N HA -0.024 4.716 4.740 0.000 0.000 0.187 388 N C 0.549 176.066 175.510 0.012 0.000 1.038 388 N CA 0.812 53.868 53.050 0.011 0.000 0.846 388 N CB 0.083 38.576 38.487 0.010 0.000 1.012 388 N HN 0.649 nan 8.380 nan 0.000 0.429 389 N N -0.727 117.983 118.700 0.016 0.000 2.331 389 N HA 0.387 5.127 4.740 0.000 0.000 0.280 389 N C -2.108 173.413 175.510 0.019 0.000 1.155 389 N CA -0.514 52.545 53.050 0.015 0.000 0.822 389 N CB 2.003 40.498 38.487 0.012 0.000 1.619 389 N HN -0.249 nan 8.380 nan 0.000 0.476 390 V N 0.699 120.622 119.914 0.016 0.000 2.638 390 V HA 0.764 4.884 4.120 0.000 0.000 0.306 390 V C 0.180 176.281 176.094 0.012 0.000 1.052 390 V CA -0.906 61.404 62.300 0.017 0.000 0.885 390 V CB 1.084 32.916 31.823 0.016 0.000 0.999 390 V HN 0.840 nan 8.190 nan 0.000 0.424 391 K N 1.509 121.917 120.400 0.013 0.000 2.118 391 K HA 0.730 5.050 4.320 0.000 0.000 0.267 391 K C 0.165 176.769 176.600 0.007 0.000 0.991 391 K CA -0.451 55.841 56.287 0.008 0.000 0.916 391 K CB 0.944 33.449 32.500 0.009 0.000 1.041 391 K HN 0.742 nan 8.250 nan 0.000 0.455 392 T N 0.657 115.213 114.554 0.003 0.000 2.910 392 T HA 0.490 4.840 4.350 0.000 0.000 0.293 392 T C 1.145 175.845 174.700 0.001 0.000 1.015 392 T CA 0.924 63.025 62.100 0.002 0.000 1.094 392 T CB 1.009 69.877 68.868 0.000 0.000 0.968 392 T HN 1.762 nan 8.240 nan 0.000 0.521 393 G N 2.245 111.045 108.800 0.001 0.000 2.272 393 G HA2 -0.179 3.781 3.960 0.000 0.000 0.280 393 G HA3 -0.179 3.781 3.960 0.000 0.000 0.280 393 G C 0.155 175.055 174.900 0.001 0.000 1.067 393 G CA 0.178 45.278 45.100 -0.000 0.000 0.902 393 G HN 1.169 nan 8.290 nan 0.000 0.500 394 T N -3.850 110.705 114.554 0.003 0.000 2.916 394 T HA 0.734 5.084 4.350 0.000 0.000 0.292 394 T C -1.307 173.395 174.700 0.003 0.000 1.055 394 T CA -1.323 60.781 62.100 0.006 0.000 1.009 394 T CB 2.898 71.773 68.868 0.012 0.000 1.118 394 T HN -0.142 nan 8.240 nan 0.000 0.497 395 P HA -0.089 nan 4.420 nan 0.000 0.217 395 P C 1.578 178.868 177.300 -0.016 0.000 1.148 395 P CA 1.561 64.660 63.100 -0.002 0.000 0.828 395 P CB -0.200 31.505 31.700 0.008 0.000 0.783 396 A N 0.197 123.014 122.820 -0.005 0.000 1.841 396 A HA -0.052 4.268 4.320 0.000 0.000 0.214 396 A C 2.325 179.897 177.584 -0.020 0.000 1.195 396 A CA 2.008 54.035 52.037 -0.016 0.000 0.611 396 A CB -1.606 17.407 19.000 0.022 0.000 0.835 396 A HN 0.191 nan 8.150 nan 0.000 0.443 397 A N -1.456 121.360 122.820 -0.006 0.000 2.178 397 A HA 0.136 4.456 4.320 0.000 0.000 0.218 397 A C 2.233 179.811 177.584 -0.011 0.000 1.157 397 A CA 2.044 54.078 52.037 -0.005 0.000 0.689 397 A CB -0.960 18.040 19.000 0.000 0.000 0.787 397 A HN 0.857 nan 8.150 nan 0.000 0.465 398 Q N 0.081 119.873 119.800 -0.015 0.000 2.297 398 Q HA 0.107 4.447 4.340 0.000 0.000 0.204 398 Q C 1.847 177.834 176.000 -0.021 0.000 0.962 398 Q CA 1.456 57.250 55.803 -0.015 0.000 0.879 398 Q CB -1.090 27.640 28.738 -0.014 0.000 0.947 398 Q HN 1.257 nan 8.270 nan 0.000 0.462 399 I N -5.982 114.568 120.570 -0.033 0.000 3.956 399 I HA 0.627 4.797 4.170 0.000 0.000 0.333 399 I C 1.481 177.582 176.117 -0.026 0.000 1.302 399 I CA 0.833 62.110 61.300 -0.038 0.000 1.122 399 I CB 0.817 38.774 38.000 -0.071 0.000 1.013 399 I HN 0.267 nan 8.210 nan 0.000 0.405 400 G N 1.703 110.492 108.800 -0.019 0.000 2.391 400 G HA2 -0.171 3.789 3.960 0.000 0.000 0.204 400 G HA3 -0.171 3.789 3.960 0.000 0.000 0.204 400 G C 0.156 175.052 174.900 -0.007 0.000 1.012 400 G CA -0.141 44.953 45.100 -0.009 0.000 0.651 400 G HN 0.246 nan 8.290 nan 0.000 0.494 401 L N 1.592 122.808 121.223 -0.012 0.000 2.720 401 L HA 0.362 4.702 4.340 0.000 0.000 0.289 401 L C 0.893 177.766 176.870 0.005 0.000 1.232 401 L CA 1.534 56.373 54.840 -0.001 0.000 0.915 401 L CB 0.144 42.204 42.059 0.002 0.000 1.184 401 L HN 0.701 nan 8.230 nan 0.000 0.491 402 K N 2.826 123.231 120.400 0.008 0.000 2.477 402 K HA 0.738 5.058 4.320 0.000 0.000 0.255 402 K C -0.173 176.433 176.600 0.010 0.000 0.952 402 K CA -0.260 56.031 56.287 0.008 0.000 0.826 402 K CB 1.107 33.610 32.500 0.004 0.000 1.331 402 K HN 0.525 nan 8.250 nan 0.000 0.437 403 K N -0.245 120.161 120.400 0.010 0.000 2.489 403 K HA 0.509 4.829 4.320 0.000 0.000 0.278 403 K C 1.408 178.012 176.600 0.006 0.000 1.000 403 K CA 0.877 57.170 56.287 0.009 0.000 1.012 403 K CB -0.397 32.108 32.500 0.008 0.000 0.903 403 K HN 2.468 nan 8.250 nan 0.000 0.485 404 G N 1.163 109.966 108.800 0.006 0.000 2.195 404 G HA2 -0.163 3.797 3.960 0.000 0.000 0.224 404 G HA3 -0.163 3.797 3.960 0.000 0.000 0.224 404 G C -0.138 174.762 174.900 -0.000 0.000 0.990 404 G CA 0.097 45.198 45.100 0.002 0.000 0.639 404 G HN 0.808 nan 8.290 nan 0.000 0.514 405 D N 0.187 120.588 120.400 0.002 0.000 2.372 405 D HA 0.500 5.140 4.640 0.000 0.000 0.243 405 D C 0.298 176.597 176.300 -0.003 0.000 1.121 405 D CA 0.195 54.194 54.000 -0.002 0.000 0.898 405 D CB 1.883 42.684 40.800 0.001 0.000 1.202 405 D HN 0.249 nan 8.370 nan 0.000 0.428 406 V N 2.837 122.744 119.914 -0.012 0.000 2.419 406 V HA 0.223 4.343 4.120 0.000 0.000 0.287 406 V C 0.297 176.377 176.094 -0.024 0.000 1.017 406 V CA -0.720 61.572 62.300 -0.014 0.000 0.844 406 V CB 1.101 32.915 31.823 -0.016 0.000 1.011 406 V HN 0.400 nan 8.190 nan 0.000 0.429 407 I N 5.613 126.174 120.570 -0.014 0.000 2.578 407 I HA 0.119 4.289 4.170 0.000 0.000 0.286 407 I C 1.249 177.348 176.117 -0.031 0.000 1.126 407 I CA 0.394 61.681 61.300 -0.022 0.000 1.380 407 I CB 0.687 38.694 38.000 0.010 0.000 1.408 407 I HN 0.617 nan 8.210 nan 0.000 0.532 408 I N 5.000 125.537 120.570 -0.055 0.000 2.400 408 I HA 0.114 4.284 4.170 0.000 0.000 0.248 408 I C 1.255 177.351 176.117 -0.035 0.000 1.109 408 I CA 0.475 61.747 61.300 -0.047 0.000 1.425 408 I CB -0.052 37.911 38.000 -0.062 0.000 1.094 408 I HN 0.708 nan 8.210 nan 0.000 0.425 409 G N -0.003 108.770 108.800 -0.046 0.000 2.608 409 G HA2 0.725 4.685 3.960 0.000 0.000 0.291 409 G HA3 0.725 4.685 3.960 0.000 0.000 0.291 409 G C -2.066 172.833 174.900 -0.000 0.000 1.425 409 G CA -0.009 45.083 45.100 -0.014 0.000 0.787 409 G HN 0.170 nan 8.290 nan 0.000 0.484 410 A N 0.067 122.911 122.820 0.041 0.000 2.459 410 A HA 0.690 5.010 4.320 0.000 0.000 0.296 410 A C -0.030 177.608 177.584 0.090 0.000 1.039 410 A CA -0.455 51.627 52.037 0.075 0.000 0.698 410 A CB 0.962 20.011 19.000 0.081 0.000 1.261 410 A HN 1.526 nan 8.150 nan 0.000 0.405 411 N N 1.768 120.540 118.700 0.120 0.000 2.725 411 N HA -0.167 4.573 4.740 0.000 0.000 0.251 411 N C 0.250 175.810 175.510 0.083 0.000 1.031 411 N CA 1.490 54.598 53.050 0.097 0.000 0.720 411 N CB -0.809 37.721 38.487 0.072 0.000 0.930 411 N HN 0.760 nan 8.380 nan 0.000 0.543 412 Q N -3.714 116.149 119.800 0.106 0.000 2.416 412 Q HA -0.263 4.077 4.340 0.000 0.000 0.235 412 Q C -0.616 175.419 176.000 0.058 0.000 0.773 412 Q CA 1.413 57.266 55.803 0.083 0.000 1.286 412 Q CB -1.540 27.234 28.738 0.060 0.000 1.556 412 Q HN 0.800 nan 8.270 nan 0.000 0.650 413 Q N -0.394 119.439 119.800 0.054 0.000 2.316 413 Q HA 0.699 5.039 4.340 0.000 0.000 0.264 413 Q C -0.150 175.868 176.000 0.031 0.000 0.987 413 Q CA 0.017 55.843 55.803 0.038 0.000 0.852 413 Q CB 1.762 30.521 28.738 0.035 0.000 1.287 413 Q HN 0.294 nan 8.270 nan 0.000 0.448 414 A N 2.266 125.099 122.820 0.022 0.000 2.498 414 A HA 0.312 4.632 4.320 0.000 0.000 0.239 414 A C -0.245 177.345 177.584 0.009 0.000 1.068 414 A CA -0.129 51.916 52.037 0.013 0.000 0.766 414 A CB 0.419 19.425 19.000 0.010 0.000 1.003 414 A HN 0.507 nan 8.150 nan 0.000 0.497 415 V N 3.830 123.746 119.914 0.002 0.000 2.376 415 V HA 0.250 4.370 4.120 0.000 0.000 0.287 415 V C 0.492 176.582 176.094 -0.006 0.000 1.015 415 V CA -0.404 61.896 62.300 -0.001 0.000 0.834 415 V CB 1.313 33.137 31.823 0.001 0.000 1.001 415 V HN 1.085 nan 8.190 nan 0.000 0.428 416 K N 3.030 123.425 120.400 -0.007 0.000 2.287 416 K HA 0.227 4.547 4.320 0.000 0.000 0.199 416 K C 0.373 176.965 176.600 -0.014 0.000 1.061 416 K CA 0.510 56.791 56.287 -0.010 0.000 0.976 416 K CB 0.331 32.826 32.500 -0.008 0.000 0.898 416 K HN 0.840 nan 8.250 nan 0.000 0.492 417 N N -1.295 117.396 118.700 -0.016 0.000 3.157 417 N HA 0.244 4.984 4.740 0.000 0.000 0.291 417 N C 0.408 175.901 175.510 -0.029 0.000 1.515 417 N CA -0.765 52.271 53.050 -0.023 0.000 0.807 417 N CB 0.379 38.851 38.487 -0.024 0.000 1.672 417 N HN -0.247 nan 8.380 nan 0.000 0.592 418 I N -0.404 120.143 120.570 -0.039 0.000 2.454 418 I HA -0.193 3.977 4.170 0.000 0.000 0.254 418 I C 2.198 178.287 176.117 -0.048 0.000 1.156 418 I CA 1.462 62.729 61.300 -0.054 0.000 1.433 418 I CB -0.603 37.358 38.000 -0.065 0.000 1.082 418 I HN 0.748 nan 8.210 nan 0.000 0.432 419 A N 0.789 123.589 122.820 -0.033 0.000 1.877 419 A HA -0.204 4.116 4.320 0.000 0.000 0.216 419 A C 2.252 179.826 177.584 -0.016 0.000 1.186 419 A CA 1.510 53.535 52.037 -0.021 0.000 0.620 419 A CB -0.485 18.508 19.000 -0.012 0.000 0.822 419 A HN 0.405 nan 8.150 nan 0.000 0.443 420 E N -0.671 119.521 120.200 -0.013 0.000 2.077 420 E HA -0.198 4.152 4.350 0.000 0.000 0.193 420 E C 2.004 178.601 176.600 -0.006 0.000 0.989 420 E CA 1.303 57.700 56.400 -0.006 0.000 0.800 420 E CB -0.349 29.349 29.700 -0.003 0.000 0.746 420 E HN 0.512 nan 8.360 nan 0.000 0.452 421 L N 1.443 122.656 121.223 -0.016 0.000 2.017 421 L HA -0.176 4.164 4.340 0.000 0.000 0.208 421 L C 2.486 179.339 176.870 -0.028 0.000 1.073 421 L CA 1.801 56.630 54.840 -0.018 0.000 0.745 421 L CB -0.349 41.685 42.059 -0.043 0.000 0.894 421 L HN -0.111 nan 8.230 nan 0.000 0.432 422 R N -0.570 119.900 120.500 -0.049 0.000 2.152 422 R HA -0.205 4.135 4.340 0.000 0.000 0.232 422 R C 2.250 178.542 176.300 -0.013 0.000 1.117 422 R CA 1.337 57.408 56.100 -0.048 0.000 0.981 422 R CB -0.183 30.086 30.300 -0.051 0.000 0.870 422 R HN 0.235 nan 8.270 nan 0.000 0.451 423 K N -0.620 119.777 120.400 -0.005 0.000 2.148 423 K HA -0.036 4.284 4.320 0.000 0.000 0.204 423 K C 1.566 178.175 176.600 0.016 0.000 1.050 423 K CA 1.248 57.539 56.287 0.007 0.000 0.942 423 K CB 0.009 32.513 32.500 0.007 0.000 0.724 423 K HN 0.049 nan 8.250 nan 0.000 0.446 424 V N 0.654 120.580 119.914 0.021 0.000 2.488 424 V HA -0.131 3.989 4.120 0.000 0.000 0.246 424 V C 2.000 178.121 176.094 0.045 0.000 1.046 424 V CA 1.284 63.606 62.300 0.036 0.000 1.053 424 V CB -0.324 31.527 31.823 0.047 0.000 0.679 424 V HN 0.248 nan 8.190 nan 0.000 0.458 425 L N -0.264 120.985 121.223 0.043 0.000 2.291 425 L HA -0.101 4.239 4.340 0.000 0.000 0.214 425 L C 2.118 179.014 176.870 0.043 0.000 1.120 425 L CA 0.955 55.829 54.840 0.057 0.000 0.799 425 L CB -0.649 41.440 42.059 0.049 0.000 0.925 425 L HN 0.317 nan 8.230 nan 0.000 0.446 426 D N -0.667 119.750 120.400 0.028 0.000 2.219 426 D HA -0.164 4.476 4.640 0.000 0.000 0.205 426 D C 2.340 178.657 176.300 0.028 0.000 0.970 426 D CA 1.146 55.161 54.000 0.025 0.000 0.851 426 D CB 0.068 40.880 40.800 0.019 0.000 0.943 426 D HN 0.108 nan 8.370 nan 0.000 0.488 427 S N -0.036 115.682 115.700 0.031 0.000 2.447 427 S HA -0.125 4.345 4.470 0.000 0.000 0.233 427 S C 0.424 175.043 174.600 0.033 0.000 1.006 427 S CA 0.413 58.631 58.200 0.030 0.000 0.957 427 S CB -0.208 63.011 63.200 0.031 0.000 0.773 427 S HN 0.146 nan 8.310 nan 0.000 0.507 428 K N 1.426 121.851 120.400 0.041 0.000 3.974 428 K HA -0.101 4.219 4.320 0.000 0.000 0.280 428 K C -2.649 173.975 176.600 0.040 0.000 0.949 428 K CA 0.464 56.778 56.287 0.044 0.000 0.817 428 K CB -1.261 31.261 32.500 0.038 0.000 1.535 428 K HN 0.466 nan 8.250 nan 0.000 0.444 429 P HA 0.063 nan 4.420 nan 0.000 0.277 429 P C 0.776 178.097 177.300 0.035 0.000 1.240 429 P CA -0.312 62.811 63.100 0.038 0.000 0.798 429 P CB 1.421 33.146 31.700 0.043 0.000 0.979 430 S N 1.259 116.975 115.700 0.027 0.000 2.368 430 S HA -0.053 4.417 4.470 0.000 0.000 0.225 430 S C 0.972 175.585 174.600 0.021 0.000 1.030 430 S CA 0.682 58.895 58.200 0.022 0.000 0.999 430 S CB -0.586 62.623 63.200 0.016 0.000 0.844 430 S HN 0.455 nan 8.310 nan 0.000 0.459 431 V N 1.192 121.119 119.914 0.022 0.000 2.656 431 V HA 0.727 4.847 4.120 0.000 0.000 0.307 431 V C -1.308 174.805 176.094 0.032 0.000 1.051 431 V CA -1.258 61.054 62.300 0.020 0.000 0.893 431 V CB 1.765 33.596 31.823 0.012 0.000 0.999 431 V HN 0.441 nan 8.190 nan 0.000 0.426 432 L N 6.557 127.799 121.223 0.032 0.000 2.296 432 L HA 0.913 5.253 4.340 0.000 0.000 0.286 432 L C 0.090 176.996 176.870 0.061 0.000 1.023 432 L CA 0.017 54.889 54.840 0.053 0.000 0.812 432 L CB 1.386 43.479 42.059 0.058 0.000 1.223 432 L HN 0.878 nan 8.230 nan 0.000 0.421 433 A N 6.771 129.650 122.820 0.099 0.000 2.328 433 A HA 0.602 4.922 4.320 0.000 0.000 0.318 433 A C -0.907 176.796 177.584 0.199 0.000 1.347 433 A CA -0.501 51.635 52.037 0.166 0.000 0.842 433 A CB 0.006 19.114 19.000 0.180 0.000 1.148 433 A HN 0.693 nan 8.150 nan 0.000 0.499 434 L N 2.216 123.518 121.223 0.131 0.000 2.290 434 L HA 0.267 4.607 4.340 0.000 0.000 0.284 434 L C 0.460 177.234 176.870 -0.159 0.000 1.078 434 L CA -0.641 54.218 54.840 0.032 0.000 0.815 434 L CB 0.903 42.980 42.059 0.030 0.000 1.162 434 L HN 0.702 nan 8.230 nan 0.000 0.435 435 N N 5.116 123.626 118.700 -0.316 0.000 3.083 435 N HA 0.240 4.980 4.740 0.000 0.000 0.260 435 N C -0.400 174.898 175.510 -0.354 0.000 1.163 435 N CA -0.394 52.234 53.050 -0.704 0.000 1.060 435 N CB 0.068 38.182 38.487 -0.623 0.000 1.345 435 N HN 0.544 nan 8.380 nan 0.000 0.515 436 I N -0.820 119.595 120.570 -0.260 0.000 3.078 436 I HA 0.453 4.623 4.170 0.000 0.000 0.318 436 I C -0.525 175.521 176.117 -0.118 0.000 1.016 436 I CA -0.814 60.407 61.300 -0.132 0.000 1.130 436 I CB 1.272 39.230 38.000 -0.069 0.000 1.397 436 I HN 0.299 nan 8.210 nan 0.000 0.570 437 Q N 2.678 122.437 119.800 -0.068 0.000 2.275 437 Q HA 0.525 4.865 4.340 0.000 0.000 0.266 437 Q C -1.598 174.386 176.000 -0.026 0.000 1.002 437 Q CA -0.843 54.931 55.803 -0.047 0.000 0.761 437 Q CB 1.758 30.470 28.738 -0.043 0.000 1.255 437 Q HN 0.652 nan 8.270 nan 0.000 0.446 438 R N 1.948 122.437 120.500 -0.018 0.000 2.255 438 R HA 0.591 4.931 4.340 0.000 0.000 0.326 438 R C 0.614 176.910 176.300 -0.006 0.000 0.986 438 R CA 0.281 56.376 56.100 -0.009 0.000 0.847 438 R CB 1.434 31.731 30.300 -0.005 0.000 1.111 438 R HN 1.020 nan 8.270 nan 0.000 0.452 439 G N 3.132 111.928 108.800 -0.005 0.000 2.596 439 G HA2 -0.409 3.551 3.960 0.000 0.000 0.295 439 G HA3 -0.409 3.551 3.960 0.000 0.000 0.295 439 G C 0.286 175.184 174.900 -0.004 0.000 1.240 439 G CA 0.569 45.666 45.100 -0.003 0.000 0.985 439 G HN 0.796 nan 8.290 nan 0.000 0.555 440 D N 0.533 120.932 120.400 -0.002 0.000 2.328 440 D HA 0.313 4.953 4.640 0.000 0.000 0.221 440 D C 0.964 177.264 176.300 0.000 0.000 1.072 440 D CA 0.819 54.818 54.000 -0.001 0.000 0.850 440 D CB -0.011 40.789 40.800 0.000 0.000 0.922 440 D HN 0.405 nan 8.370 nan 0.000 0.516 441 S N -0.657 115.043 115.700 -0.000 0.000 2.565 441 S HA 0.515 4.985 4.470 0.000 0.000 0.290 441 S C -0.140 174.458 174.600 -0.003 0.000 1.150 441 S CA -0.591 57.611 58.200 0.003 0.000 1.058 441 S CB 1.824 65.028 63.200 0.007 0.000 1.032 441 S HN 0.070 nan 8.310 nan 0.000 0.510 442 T N 3.131 117.687 114.554 0.003 0.000 2.779 442 T HA 0.630 4.980 4.350 0.000 0.000 0.280 442 T C 0.002 174.710 174.700 0.012 0.000 0.987 442 T CA -0.475 61.617 62.100 -0.013 0.000 0.966 442 T CB 0.099 68.962 68.868 -0.008 0.000 0.933 442 T HN 0.601 nan 8.240 nan 0.000 0.442 443 I N 0.035 120.587 120.570 -0.029 0.000 3.457 443 I HA 0.781 4.951 4.170 0.000 0.000 0.307 443 I C -1.763 174.328 176.117 -0.042 0.000 1.138 443 I CA -1.456 59.868 61.300 0.040 0.000 0.974 443 I CB 2.093 40.113 38.000 0.034 0.000 1.324 443 I HN 0.472 nan 8.210 nan 0.000 0.485 444 Y N 1.014 121.316 120.300 0.004 0.000 2.545 444 Y HA 0.709 5.259 4.550 0.000 0.000 0.348 444 Y C -0.895 175.004 175.900 -0.002 0.000 1.002 444 Y CA -0.696 57.406 58.100 0.003 0.000 1.039 444 Y CB 2.440 40.902 38.460 0.003 0.000 1.271 444 Y HN 0.332 nan 8.280 nan 0.000 0.467 445 L N 4.252 125.557 121.223 0.136 0.000 2.381 445 L HA 0.539 4.879 4.340 0.000 0.000 0.274 445 L C -1.192 175.716 176.870 0.064 0.000 0.988 445 L CA -0.621 54.260 54.840 0.067 0.000 0.824 445 L CB 1.670 43.735 42.059 0.011 0.000 1.263 445 L HN 0.438 nan 8.230 nan 0.000 0.410 446 L N 3.769 125.015 121.223 0.039 0.000 2.334 446 L HA 0.625 4.965 4.340 0.000 0.000 0.275 446 L C -0.355 176.505 176.870 -0.018 0.000 1.036 446 L CA -0.361 54.492 54.840 0.022 0.000 0.807 446 L CB 1.785 43.855 42.059 0.019 0.000 1.231 446 L HN 0.570 nan 8.230 nan 0.000 0.438 447 M N 2.490 122.075 119.600 -0.024 0.000 2.393 447 M HA 0.421 4.901 4.480 0.000 0.000 0.299 447 M C -0.730 175.555 176.300 -0.025 0.000 1.103 447 M CA -0.461 54.808 55.300 -0.052 0.000 0.910 447 M CB 2.229 34.766 32.600 -0.105 0.000 1.659 447 M HN 0.661 nan 8.290 nan 0.000 0.445 448 Q N 0.000 119.786 119.800 -0.024 0.000 2.315 448 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 448 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 448 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 448 Q HN 0.000 nan 8.270 nan 0.000 0.481