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_A DATA FIRST_RESID 9 DATA SEQUENCE AQQMPSLAPM LEKVMPSVVS INVEXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXQKFMALG SGVIIDADKG YVVTNNHVVD DATA SEQUENCE NATVIKVQLS DGRKFDAKMV GKDPRSDIAL IQIQNPKNLT AIKMADSDAL DATA SEQUENCE RVGDYTVAIG NPFGLGETVT SGIVSALGRS GLNAENYENF IQTDAAINRG DATA SEQUENCE NAGGALVNLN GELIGINTAI LAPDGGNIGI GFAIPSNMVK NLTSQMVEYG DATA SEQUENCE QVKRGELGIM GTELNSELAK AMKVDAQRGA FVSQVLPNSS AAKAGIKAGD DATA SEQUENCE VITSLNGKPI SSFAALRAQV GTMPVGSKLT LGLLRDGKQV NVNLELQQSX DATA SEQUENCE XXXXXXXXXF NGIEGAEMSN KGKDQGVVVN NVKTGTPAAQ IGLKKGDVII DATA SEQUENCE GANQQAVKNI AELRKVLDSK PSVLALNIQR GDSTIYLLMQ 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.582 177.584 -0.003 0.000 1.274 9 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 9 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 10 Q N -0.185 119.613 119.800 -0.003 0.000 2.847 10 Q HA 0.671 5.006 4.340 -0.008 0.000 0.333 10 Q C -1.909 174.087 176.000 -0.005 0.000 0.779 10 Q CA -0.162 55.638 55.803 -0.004 0.000 0.863 10 Q CB 0.934 29.669 28.738 -0.004 0.000 1.346 10 Q HN 1.133 nan 8.270 nan 0.000 0.498 11 Q N 0.646 120.442 119.800 -0.006 0.000 2.269 11 Q HA 0.684 5.019 4.340 -0.008 0.000 0.263 11 Q C -1.754 174.240 176.000 -0.010 0.000 0.983 11 Q CA 0.075 55.873 55.803 -0.008 0.000 0.777 11 Q CB 1.505 30.239 28.738 -0.007 0.000 1.273 11 Q HN 0.676 nan 8.270 nan 0.000 0.440 12 M N 4.026 123.620 119.600 -0.011 0.000 2.472 12 M HA 0.568 5.043 4.480 -0.008 0.000 0.331 12 M C -1.939 174.349 176.300 -0.019 0.000 1.170 12 M CA -1.933 53.358 55.300 -0.015 0.000 1.009 12 M CB 1.338 33.930 32.600 -0.014 0.000 1.672 12 M HN 0.521 nan 8.290 nan 0.000 0.453 13 P HA 0.245 nan 4.420 nan 0.000 0.271 13 P C -1.136 176.142 177.300 -0.036 0.000 1.216 13 P CA -0.204 62.875 63.100 -0.035 0.000 0.771 13 P CB 0.816 32.487 31.700 -0.048 0.000 0.864 14 S N 1.303 116.981 115.700 -0.036 0.000 2.550 14 S HA 0.348 4.813 4.470 -0.008 0.000 0.270 14 S C 0.313 174.894 174.600 -0.032 0.000 1.145 14 S CA -0.714 57.467 58.200 -0.031 0.000 0.852 14 S CB 0.696 63.884 63.200 -0.020 0.000 1.119 14 S HN 0.276 nan 8.310 nan 0.000 0.465 15 L N 2.904 124.109 121.223 -0.029 0.000 2.446 15 L HA 0.235 4.570 4.340 -0.008 0.000 0.219 15 L C 2.669 179.531 176.870 -0.012 0.000 1.116 15 L CA 0.810 55.636 54.840 -0.022 0.000 0.844 15 L CB -0.690 41.357 42.059 -0.020 0.000 0.970 15 L HN 0.843 nan 8.230 nan 0.000 0.457 16 A N 1.518 124.332 122.820 -0.010 0.000 1.903 16 A HA -0.180 4.135 4.320 -0.008 0.000 0.219 16 A C -0.037 177.545 177.584 -0.004 0.000 1.191 16 A CA 1.962 53.996 52.037 -0.005 0.000 0.638 16 A CB -1.803 17.194 19.000 -0.005 0.000 0.823 16 A HN 0.262 nan 8.150 nan 0.000 0.451 17 P HA -0.215 nan 4.420 nan 0.000 0.215 17 P C 1.865 179.164 177.300 -0.002 0.000 1.157 17 P CA 1.608 64.705 63.100 -0.004 0.000 0.874 17 P CB -0.234 31.462 31.700 -0.007 0.000 0.790 18 M N -1.135 118.463 119.600 -0.003 0.000 2.200 18 M HA -0.082 4.393 4.480 -0.008 0.000 0.265 18 M C 1.844 178.146 176.300 0.003 0.000 1.066 18 M CA 1.751 57.051 55.300 -0.000 0.000 1.127 18 M CB -1.145 31.455 32.600 -0.001 0.000 1.379 18 M HN -0.069 nan 8.290 nan 0.000 0.420 19 L N 0.506 121.730 121.223 0.002 0.000 2.109 19 L HA -0.187 4.148 4.340 -0.008 0.000 0.207 19 L C 2.370 179.244 176.870 0.006 0.000 1.086 19 L CA 1.495 56.338 54.840 0.005 0.000 0.760 19 L CB -0.728 41.334 42.059 0.005 0.000 0.910 19 L HN 0.426 nan 8.230 nan 0.000 0.437 20 E N 0.581 120.784 120.200 0.005 0.000 2.265 20 E HA -0.236 4.109 4.350 -0.008 0.000 0.196 20 E C 1.772 178.375 176.600 0.006 0.000 0.996 20 E CA 1.043 57.446 56.400 0.005 0.000 0.832 20 E CB -0.084 29.619 29.700 0.004 0.000 0.756 20 E HN 0.474 nan 8.360 nan 0.000 0.491 21 K N 0.451 120.854 120.400 0.005 0.000 2.211 21 K HA 0.052 4.367 4.320 -0.008 0.000 0.201 21 K C 2.031 178.634 176.600 0.006 0.000 1.052 21 K CA 0.768 57.058 56.287 0.005 0.000 0.973 21 K CB 0.447 32.950 32.500 0.004 0.000 0.766 21 K HN -0.009 nan 8.250 nan 0.000 0.466 22 V N 1.391 121.309 119.914 0.007 0.000 2.374 22 V HA -0.114 4.001 4.120 -0.008 0.000 0.241 22 V C 2.147 178.246 176.094 0.009 0.000 1.034 22 V CA 1.083 63.388 62.300 0.008 0.000 1.037 22 V CB -0.307 31.521 31.823 0.010 0.000 0.682 22 V HN 0.256 nan 8.190 nan 0.000 0.463 23 M N 0.050 119.657 119.600 0.010 0.000 2.128 23 M HA -0.240 4.235 4.480 -0.008 0.000 0.253 23 M C -0.233 176.075 176.300 0.012 0.000 1.079 23 M CA 2.509 57.816 55.300 0.012 0.000 1.082 23 M CB -1.778 30.830 32.600 0.013 0.000 1.335 23 M HN 0.279 nan 8.290 nan 0.000 0.401 24 P HA -0.122 nan 4.420 nan 0.000 0.221 24 P C 1.468 178.772 177.300 0.006 0.000 1.145 24 P CA 1.319 64.426 63.100 0.011 0.000 0.795 24 P CB -0.100 31.605 31.700 0.010 0.000 0.775 25 S N -1.220 114.483 115.700 0.004 0.000 2.481 25 S HA 0.002 4.467 4.470 -0.008 0.000 0.231 25 S C 0.721 175.323 174.600 0.002 0.000 0.996 25 S CA 0.210 58.410 58.200 -0.000 0.000 0.942 25 S CB -0.442 62.760 63.200 0.003 0.000 0.768 25 S HN -0.168 nan 8.310 nan 0.000 0.520 26 V N 3.344 123.263 119.914 0.008 0.000 2.394 26 V HA 0.539 4.654 4.120 -0.008 0.000 0.282 26 V C 0.180 176.282 176.094 0.013 0.000 1.031 26 V CA -0.566 61.740 62.300 0.010 0.000 0.881 26 V CB 1.141 32.971 31.823 0.013 0.000 0.982 26 V HN 0.317 nan 8.190 nan 0.000 0.451 27 V N 2.629 122.550 119.914 0.012 0.000 3.177 27 V HA 0.939 5.054 4.120 -0.008 0.000 0.319 27 V C -0.045 176.062 176.094 0.021 0.000 1.125 27 V CA -0.614 61.698 62.300 0.020 0.000 1.029 27 V CB 2.319 34.153 31.823 0.018 0.000 1.119 27 V HN 0.866 nan 8.190 nan 0.000 0.452 28 S N 1.524 117.241 115.700 0.029 0.000 2.482 28 S HA 0.791 5.256 4.470 -0.008 0.000 0.303 28 S C -0.675 173.943 174.600 0.029 0.000 1.091 28 S CA -0.656 57.558 58.200 0.025 0.000 1.057 28 S CB 1.147 64.363 63.200 0.027 0.000 1.031 28 S HN 0.759 nan 8.310 nan 0.000 0.485 29 I N 2.828 123.410 120.570 0.020 0.000 2.377 29 I HA 0.382 4.547 4.170 -0.008 0.000 0.293 29 I C -0.362 175.769 176.117 0.024 0.000 0.987 29 I CA -0.736 60.578 61.300 0.023 0.000 1.185 29 I CB 1.253 39.261 38.000 0.014 0.000 1.341 29 I HN 0.594 nan 8.210 nan 0.000 0.455 30 N N 5.521 124.236 118.700 0.026 0.000 2.372 30 N HA 0.566 5.301 4.740 -0.008 0.000 0.291 30 N C -1.108 174.410 175.510 0.013 0.000 1.024 30 N CA -0.360 52.703 53.050 0.022 0.000 0.873 30 N CB 2.960 41.459 38.487 0.019 0.000 1.206 30 N HN 0.193 nan 8.380 nan 0.000 0.486 31 V N 1.664 121.583 119.914 0.009 0.000 2.709 31 V HA 0.397 4.512 4.120 -0.008 0.000 0.308 31 V C -0.120 175.915 176.094 -0.099 0.000 1.062 31 V CA -0.694 61.596 62.300 -0.016 0.000 0.901 31 V CB 2.531 34.377 31.823 0.038 0.000 1.003 31 V HN 0.600 nan 8.190 nan 0.000 0.425 83 K N 0.947 121.402 120.400 0.092 0.000 2.144 83 K HA 1.010 5.325 4.320 -0.008 0.000 0.270 83 K C -0.173 176.512 176.600 0.142 0.000 1.005 83 K CA 0.156 56.480 56.287 0.062 0.000 0.932 83 K CB 0.510 33.004 32.500 -0.010 0.000 1.021 83 K HN 1.669 nan 8.250 nan 0.000 0.462 84 F N -1.404 118.558 119.950 0.019 0.000 2.613 84 F HA 0.826 5.348 4.527 -0.009 0.000 0.314 84 F C -0.596 175.217 175.800 0.021 0.000 1.075 84 F CA -1.658 56.355 58.000 0.021 0.000 0.945 84 F CB 1.767 40.781 39.000 0.023 0.000 1.310 84 F HN 0.368 nan 8.300 nan 0.000 0.467 85 M N 2.669 122.378 119.600 0.180 0.000 2.327 85 M HA 0.770 5.245 4.480 -0.008 0.000 0.298 85 M C -1.008 175.421 176.300 0.215 0.000 1.065 85 M CA -0.757 54.588 55.300 0.075 0.000 0.916 85 M CB 2.260 34.878 32.600 0.031 0.000 1.630 85 M HN 0.994 nan 8.290 nan 0.000 0.442 86 A N 3.074 126.005 122.820 0.185 0.000 2.527 86 A HA 1.024 5.339 4.320 -0.008 0.000 0.293 86 A C -1.656 175.987 177.584 0.098 0.000 1.117 86 A CA -0.700 51.445 52.037 0.180 0.000 0.723 86 A CB 1.795 20.954 19.000 0.265 0.000 1.313 86 A HN 0.833 nan 8.150 nan 0.000 0.411 87 L N -1.984 119.282 121.223 0.072 0.000 2.465 87 L HA 1.048 5.383 4.340 -0.008 0.000 0.257 87 L C -0.058 176.822 176.870 0.016 0.000 0.988 87 L CA 0.238 55.102 54.840 0.040 0.000 0.827 87 L CB 1.436 43.518 42.059 0.038 0.000 1.397 87 L HN 1.454 nan 8.230 nan 0.000 0.410 88 G N -0.066 108.735 108.800 0.002 0.000 2.677 88 G HA2 0.754 4.709 3.960 -0.008 0.000 0.283 88 G HA3 0.754 4.709 3.960 -0.008 0.000 0.283 88 G C -1.541 173.352 174.900 -0.012 0.000 1.221 88 G CA -0.250 44.839 45.100 -0.018 0.000 0.851 88 G HN 0.775 nan 8.290 nan 0.000 0.504 89 S N -1.883 113.807 115.700 -0.017 0.000 2.667 89 S HA 0.909 5.374 4.470 -0.008 0.000 0.292 89 S C -0.199 174.397 174.600 -0.006 0.000 1.126 89 S CA -0.035 58.161 58.200 -0.006 0.000 0.881 89 S CB 1.886 65.084 63.200 -0.003 0.000 1.132 89 S HN 1.494 nan 8.310 nan 0.000 0.492 90 G N -0.171 108.630 108.800 0.002 0.000 2.692 90 G HA2 0.634 4.589 3.960 -0.008 0.000 0.291 90 G HA3 0.634 4.589 3.960 -0.008 0.000 0.291 90 G C -1.949 172.956 174.900 0.007 0.000 1.423 90 G CA -0.518 44.584 45.100 0.004 0.000 0.843 90 G HN 0.628 nan 8.290 nan 0.000 0.486 91 V N 0.986 120.906 119.914 0.009 0.000 2.540 91 V HA 0.405 4.520 4.120 -0.008 0.000 0.302 91 V C 0.040 176.140 176.094 0.010 0.000 1.035 91 V CA -0.657 61.649 62.300 0.010 0.000 0.873 91 V CB 1.798 33.629 31.823 0.014 0.000 0.992 91 V HN 0.670 nan 8.190 nan 0.000 0.428 92 I N 5.485 126.057 120.570 0.003 0.000 2.406 92 I HA 0.098 4.263 4.170 -0.008 0.000 0.293 92 I C 0.875 177.001 176.117 0.015 0.000 1.101 92 I CA -0.025 61.275 61.300 -0.000 0.000 1.334 92 I CB 0.680 38.665 38.000 -0.026 0.000 1.421 92 I HN 0.559 nan 8.210 nan 0.000 0.513 93 I N 3.678 124.273 120.570 0.042 0.000 2.585 93 I HA 0.016 4.181 4.170 -0.008 0.000 0.254 93 I C 0.850 177.005 176.117 0.063 0.000 1.129 93 I CA 1.255 62.585 61.300 0.049 0.000 1.455 93 I CB -0.486 37.546 38.000 0.053 0.000 1.111 93 I HN 0.526 nan 8.210 nan 0.000 0.433 94 D N 0.655 121.111 120.400 0.094 0.000 2.440 94 D HA 0.445 5.080 4.640 -0.008 0.000 0.252 94 D C 0.886 177.170 176.300 -0.027 0.000 1.180 94 D CA -0.123 53.916 54.000 0.065 0.000 0.894 94 D CB 1.929 42.837 40.800 0.181 0.000 1.111 94 D HN 0.037 nan 8.370 nan 0.000 0.544 95 A N 3.549 126.347 122.820 -0.037 0.000 1.917 95 A HA -0.209 4.106 4.320 -0.008 0.000 0.219 95 A C 1.763 179.285 177.584 -0.103 0.000 1.182 95 A CA 1.550 53.545 52.037 -0.069 0.000 0.633 95 A CB -0.145 18.826 19.000 -0.048 0.000 0.819 95 A HN 0.645 nan 8.150 nan 0.000 0.448 96 D N -0.695 119.650 120.400 -0.092 0.000 2.091 96 D HA -0.111 4.524 4.640 -0.008 0.000 0.199 96 D C 1.453 177.647 176.300 -0.176 0.000 0.980 96 D CA 1.078 55.014 54.000 -0.107 0.000 0.831 96 D CB -0.052 40.704 40.800 -0.073 0.000 0.987 96 D HN 0.176 nan 8.370 nan 0.000 0.460 97 K N -0.085 120.161 120.400 -0.257 0.000 2.366 97 K HA 0.060 4.375 4.320 -0.008 0.000 0.198 97 K C 1.297 177.562 176.600 -0.559 0.000 1.044 97 K CA 0.747 56.741 56.287 -0.488 0.000 0.973 97 K CB -0.018 31.972 32.500 -0.849 0.000 0.767 97 K HN 0.329 nan 8.250 nan 0.000 0.475 98 G N 1.617 110.196 108.800 -0.369 0.000 2.198 98 G HA2 -0.289 3.666 3.960 -0.008 0.000 0.257 98 G HA3 -0.289 3.666 3.960 -0.008 0.000 0.257 98 G C -0.369 174.406 174.900 -0.208 0.000 1.042 98 G CA -0.086 44.846 45.100 -0.280 0.000 0.791 98 G HN 0.352 nan 8.290 nan 0.000 0.502 99 Y N -0.982 119.277 120.300 -0.068 0.000 2.377 99 Y HA 0.430 4.975 4.550 -0.008 0.000 0.330 99 Y C 0.763 176.633 175.900 -0.051 0.000 1.108 99 Y CA -0.872 57.197 58.100 -0.052 0.000 1.308 99 Y CB 1.428 39.861 38.460 -0.044 0.000 1.216 99 Y HN 0.062 nan 8.280 nan 0.000 0.518 100 V N 5.522 125.519 119.914 0.137 0.000 2.483 100 V HA 0.233 4.348 4.120 -0.008 0.000 0.297 100 V C -0.545 175.574 176.094 0.041 0.000 1.027 100 V CA -0.890 61.445 62.300 0.058 0.000 0.855 100 V CB 1.873 33.710 31.823 0.022 0.000 0.995 100 V HN 0.545 nan 8.190 nan 0.000 0.424 101 V N 5.137 125.065 119.914 0.023 0.000 2.785 101 V HA 0.863 4.978 4.120 -0.008 0.000 0.300 101 V C 0.185 176.283 176.094 0.005 0.000 1.062 101 V CA 0.794 63.099 62.300 0.008 0.000 1.029 101 V CB 1.950 33.774 31.823 0.002 0.000 1.024 101 V HN 1.119 nan 8.190 nan 0.000 0.477 102 T N 3.543 118.096 114.554 -0.001 0.000 2.658 102 T HA 0.319 4.664 4.350 -0.008 0.000 0.305 102 T C -0.916 173.768 174.700 -0.027 0.000 1.551 102 T CA -0.642 61.449 62.100 -0.016 0.000 0.985 102 T CB 1.022 69.873 68.868 -0.028 0.000 1.731 102 T HN 0.795 nan 8.240 nan 0.000 0.486 103 N N 1.908 120.558 118.700 -0.083 0.000 2.520 103 N HA 0.217 4.952 4.740 -0.008 0.000 0.273 103 N C 1.035 176.459 175.510 -0.143 0.000 1.155 103 N CA -0.316 52.661 53.050 -0.122 0.000 0.967 103 N CB 0.752 39.040 38.487 -0.331 0.000 1.092 103 N HN 0.622 nan 8.380 nan 0.000 0.457 104 N N 1.516 120.210 118.700 -0.010 0.000 2.272 104 N HA -0.229 4.506 4.740 -0.008 0.000 0.185 104 N C 1.416 176.944 175.510 0.030 0.000 1.014 104 N CA 1.285 54.349 53.050 0.024 0.000 0.870 104 N CB 0.047 38.577 38.487 0.072 0.000 0.975 104 N HN 0.649 nan 8.380 nan 0.000 0.433 105 H N -1.832 117.263 119.070 0.040 0.000 2.547 105 H HA 0.116 4.667 4.556 -0.009 0.000 0.266 105 H C 1.240 176.588 175.328 0.034 0.000 0.988 105 H CA 0.523 56.588 56.048 0.028 0.000 1.147 105 H CB -0.045 29.729 29.762 0.019 0.000 1.365 105 H HN 0.137 nan 8.280 nan 0.000 0.589 106 V N 0.680 120.399 119.914 -0.325 0.000 2.825 106 V HA -0.056 4.059 4.120 -0.008 0.000 0.246 106 V C 2.029 178.117 176.094 -0.010 0.000 1.068 106 V CA 0.927 63.121 62.300 -0.176 0.000 1.088 106 V CB 0.587 32.272 31.823 -0.229 0.000 0.733 106 V HN 0.347 nan 8.190 nan 0.000 0.468 107 V N -0.128 119.786 119.914 0.000 0.000 3.380 107 V HA 0.281 4.395 4.120 -0.008 0.000 0.307 107 V C 0.238 176.383 176.094 0.086 0.000 1.434 107 V CA -0.120 62.209 62.300 0.050 0.000 1.075 107 V CB 0.449 32.286 31.823 0.024 0.000 0.954 107 V HN 0.527 nan 8.190 nan 0.000 0.444 108 D N 1.419 121.876 120.400 0.094 0.000 2.424 108 D HA 0.102 4.737 4.640 -0.008 0.000 0.244 108 D C 0.563 176.967 176.300 0.174 0.000 1.134 108 D CA 0.604 54.666 54.000 0.104 0.000 0.881 108 D CB 0.356 41.203 40.800 0.078 0.000 1.191 108 D HN 0.328 nan 8.370 nan 0.000 0.445 109 N N 1.295 120.086 118.700 0.153 0.000 2.725 109 N HA -0.181 4.554 4.740 -0.008 0.000 0.251 109 N C -1.308 174.356 175.510 0.257 0.000 1.031 109 N CA 0.962 54.135 53.050 0.206 0.000 0.720 109 N CB -1.379 37.252 38.487 0.240 0.000 0.930 109 N HN 0.450 nan 8.380 nan 0.000 0.543 110 A N -0.463 122.442 122.820 0.142 0.000 2.288 110 A HA 0.615 4.930 4.320 -0.008 0.000 0.320 110 A C 1.432 179.022 177.584 0.010 0.000 1.217 110 A CA 0.147 52.221 52.037 0.061 0.000 0.840 110 A CB 0.698 19.734 19.000 0.060 0.000 1.179 110 A HN 0.348 nan 8.150 nan 0.000 0.504 111 T N -0.281 114.245 114.554 -0.047 0.000 2.976 111 T HA 0.186 4.531 4.350 -0.008 0.000 0.257 111 T C 0.444 175.123 174.700 -0.034 0.000 1.051 111 T CA 0.888 62.966 62.100 -0.037 0.000 1.141 111 T CB -0.191 68.642 68.868 -0.059 0.000 0.881 111 T HN 0.391 nan 8.240 nan 0.000 0.461 112 V N 1.621 121.503 119.914 -0.054 0.000 2.588 112 V HA 0.575 4.690 4.120 -0.008 0.000 0.304 112 V C -0.890 175.189 176.094 -0.024 0.000 1.042 112 V CA -1.085 61.194 62.300 -0.035 0.000 0.877 112 V CB 1.894 33.690 31.823 -0.044 0.000 0.996 112 V HN 0.397 nan 8.190 nan 0.000 0.425 113 I N 4.254 124.824 120.570 -0.001 0.000 2.468 113 I HA 0.650 4.815 4.170 -0.008 0.000 0.285 113 I C 0.045 176.178 176.117 0.026 0.000 1.039 113 I CA -0.428 60.879 61.300 0.013 0.000 1.074 113 I CB 1.723 39.736 38.000 0.022 0.000 1.228 113 I HN 0.677 nan 8.210 nan 0.000 0.436 114 K N 5.166 125.583 120.400 0.028 0.000 2.345 114 K HA 0.836 5.151 4.320 -0.008 0.000 0.255 114 K C -1.186 175.451 176.600 0.061 0.000 0.934 114 K CA -0.536 55.779 56.287 0.047 0.000 0.801 114 K CB 2.228 34.746 32.500 0.029 0.000 1.137 114 K HN 0.346 nan 8.250 nan 0.000 0.424 115 V N 2.711 122.686 119.914 0.101 0.000 2.459 115 V HA 0.467 4.582 4.120 -0.008 0.000 0.295 115 V C -0.189 175.995 176.094 0.151 0.000 1.029 115 V CA -0.688 61.676 62.300 0.106 0.000 0.874 115 V CB 1.521 33.398 31.823 0.090 0.000 0.985 115 V HN 0.920 nan 8.190 nan 0.000 0.438 116 Q N 4.394 124.258 119.800 0.106 0.000 2.341 116 Q HA 0.586 4.921 4.340 -0.008 0.000 0.268 116 Q C -0.991 175.069 176.000 0.100 0.000 1.013 116 Q CA -0.574 55.293 55.803 0.107 0.000 0.798 116 Q CB 1.484 30.259 28.738 0.062 0.000 1.253 116 Q HN 0.702 nan 8.270 nan 0.000 0.457 117 L N 1.380 122.685 121.223 0.136 0.000 2.470 117 L HA 0.150 4.485 4.340 -0.008 0.000 0.243 117 L C 1.687 178.598 176.870 0.068 0.000 1.227 117 L CA 0.078 54.979 54.840 0.102 0.000 0.824 117 L CB 0.426 42.570 42.059 0.141 0.000 1.175 117 L HN 0.849 nan 8.230 nan 0.000 0.503 118 S N -0.806 114.925 115.700 0.051 0.000 2.423 118 S HA -0.156 4.309 4.470 -0.008 0.000 0.231 118 S C 1.058 175.680 174.600 0.037 0.000 1.014 118 S CA 0.950 59.172 58.200 0.038 0.000 0.965 118 S CB -0.486 62.731 63.200 0.029 0.000 0.785 118 S HN 0.847 nan 8.310 nan 0.000 0.495 119 D N 0.133 120.560 120.400 0.045 0.000 2.340 119 D HA 0.310 4.945 4.640 -0.008 0.000 0.220 119 D C 1.425 177.745 176.300 0.035 0.000 1.039 119 D CA 0.646 54.669 54.000 0.038 0.000 0.866 119 D CB -0.450 40.376 40.800 0.042 0.000 0.913 119 D HN 0.584 nan 8.370 nan 0.000 0.523 120 G N -0.041 108.784 108.800 0.041 0.000 2.213 120 G HA2 -0.276 3.679 3.960 -0.008 0.000 0.226 120 G HA3 -0.276 3.679 3.960 -0.008 0.000 0.226 120 G C 0.277 175.189 174.900 0.020 0.000 0.992 120 G CA -0.300 44.816 45.100 0.028 0.000 0.632 120 G HN 0.384 nan 8.290 nan 0.000 0.511 121 R N 1.032 121.557 120.500 0.041 0.000 2.570 121 R HA 0.400 4.735 4.340 -0.008 0.000 0.277 121 R C 0.216 176.511 176.300 -0.008 0.000 1.039 121 R CA 0.405 56.499 56.100 -0.010 0.000 1.065 121 R CB 0.470 30.811 30.300 0.069 0.000 0.964 121 R HN 0.209 nan 8.270 nan 0.000 0.428 122 K N 2.700 122.987 120.400 -0.187 0.000 2.164 122 K HA 0.420 4.735 4.320 -0.008 0.000 0.258 122 K C -0.882 175.482 176.600 -0.394 0.000 0.951 122 K CA -0.383 55.827 56.287 -0.128 0.000 0.844 122 K CB 1.147 33.593 32.500 -0.090 0.000 1.099 122 K HN 0.254 nan 8.250 nan 0.000 0.435 123 F N -0.097 119.849 119.950 -0.006 0.000 2.650 123 F HA 0.293 4.815 4.527 -0.008 0.000 0.320 123 F C 0.041 175.836 175.800 -0.008 0.000 1.091 123 F CA -0.908 57.087 58.000 -0.009 0.000 0.962 123 F CB 1.689 40.682 39.000 -0.011 0.000 1.363 123 F HN 0.323 nan 8.300 nan 0.000 0.482 124 D N 0.949 121.464 120.400 0.192 0.000 2.185 124 D HA 0.635 5.270 4.640 -0.008 0.000 0.247 124 D C -0.947 175.412 176.300 0.098 0.000 1.027 124 D CA -0.123 53.941 54.000 0.105 0.000 0.861 124 D CB 2.206 43.041 40.800 0.059 0.000 1.202 124 D HN 0.604 nan 8.370 nan 0.000 0.453 125 A N 1.046 123.905 122.820 0.065 0.000 2.374 125 A HA 0.721 5.036 4.320 -0.008 0.000 0.317 125 A C -0.249 177.357 177.584 0.037 0.000 1.094 125 A CA -0.692 51.373 52.037 0.047 0.000 0.765 125 A CB 1.554 20.579 19.000 0.041 0.000 1.268 125 A HN 0.548 nan 8.150 nan 0.000 0.438 126 K N 1.016 121.438 120.400 0.036 0.000 2.259 126 K HA 0.750 5.065 4.320 -0.008 0.000 0.249 126 K C -0.368 176.257 176.600 0.043 0.000 0.942 126 K CA -0.651 55.657 56.287 0.036 0.000 0.816 126 K CB 1.335 33.855 32.500 0.033 0.000 1.155 126 K HN 1.137 nan 8.250 nan 0.000 0.428 127 M N 2.259 121.882 119.600 0.039 0.000 2.249 127 M HA 0.197 4.672 4.480 -0.008 0.000 0.340 127 M C 0.333 176.660 176.300 0.045 0.000 1.166 127 M CA 0.406 55.730 55.300 0.040 0.000 1.115 127 M CB 0.879 33.500 32.600 0.035 0.000 1.606 127 M HN 0.426 nan 8.290 nan 0.000 0.448 128 V N 2.776 122.717 119.914 0.044 0.000 3.090 128 V HA 0.541 4.655 4.120 -0.008 0.000 0.237 128 V C 0.785 176.886 176.094 0.012 0.000 1.209 128 V CA 0.773 63.097 62.300 0.040 0.000 1.209 128 V CB 0.555 32.410 31.823 0.053 0.000 0.971 128 V HN 0.962 nan 8.190 nan 0.000 0.477 129 G N 0.527 109.329 108.800 0.004 0.000 2.673 129 G HA2 0.652 4.607 3.960 -0.008 0.000 0.292 129 G HA3 0.652 4.607 3.960 -0.008 0.000 0.292 129 G C -1.700 173.204 174.900 0.007 0.000 1.450 129 G CA -0.568 44.533 45.100 0.001 0.000 0.837 129 G HN 0.290 nan 8.290 nan 0.000 0.505 130 K N -0.056 120.352 120.400 0.014 0.000 2.557 130 K HA 0.650 4.965 4.320 -0.008 0.000 0.261 130 K C -2.335 174.280 176.600 0.024 0.000 0.932 130 K CA -0.990 55.309 56.287 0.021 0.000 0.829 130 K CB 2.965 35.483 32.500 0.030 0.000 1.358 130 K HN 0.400 nan 8.250 nan 0.000 0.430 131 D N 3.084 123.502 120.400 0.030 0.000 2.330 131 D HA 0.313 4.948 4.640 -0.008 0.000 0.249 131 D C -2.130 174.205 176.300 0.059 0.000 1.306 131 D CA -2.169 51.853 54.000 0.036 0.000 0.956 131 D CB 1.992 42.802 40.800 0.017 0.000 1.261 131 D HN 0.229 nan 8.370 nan 0.000 0.544 132 P HA -0.112 nan 4.420 nan 0.000 0.216 132 P C 1.459 178.812 177.300 0.088 0.000 1.150 132 P CA 0.666 63.810 63.100 0.075 0.000 0.837 132 P CB 0.336 32.071 31.700 0.059 0.000 0.786 133 R N -0.080 120.487 120.500 0.111 0.000 2.127 133 R HA -0.048 4.287 4.340 -0.008 0.000 0.238 133 R C 1.974 178.394 176.300 0.200 0.000 1.134 133 R CA 1.964 58.165 56.100 0.169 0.000 0.975 133 R CB -1.262 29.234 30.300 0.326 0.000 0.865 133 R HN 0.346 nan 8.270 nan 0.000 0.447 134 S N -0.892 114.900 115.700 0.153 0.000 2.559 134 S HA 0.047 4.512 4.470 -0.008 0.000 0.226 134 S C 0.246 174.901 174.600 0.092 0.000 1.000 134 S CA 0.050 58.314 58.200 0.107 0.000 0.948 134 S CB 0.481 63.709 63.200 0.048 0.000 0.870 134 S HN 0.170 nan 8.310 nan 0.000 0.497 135 D N 0.681 121.147 120.400 0.110 0.000 2.911 135 D HA -0.138 4.497 4.640 -0.008 0.000 0.227 135 D C -0.844 175.527 176.300 0.118 0.000 1.164 135 D CA 0.548 54.636 54.000 0.147 0.000 0.782 135 D CB -1.406 39.526 40.800 0.219 0.000 1.094 135 D HN 0.444 nan 8.370 nan 0.000 0.425 136 I N 0.425 121.038 120.570 0.071 0.000 2.404 136 I HA 0.676 4.841 4.170 -0.008 0.000 0.293 136 I C 0.688 176.819 176.117 0.023 0.000 0.992 136 I CA -0.767 60.558 61.300 0.041 0.000 1.149 136 I CB 1.260 39.273 38.000 0.022 0.000 1.315 136 I HN 0.135 nan 8.210 nan 0.000 0.446 137 A N 6.562 129.389 122.820 0.011 0.000 2.454 137 A HA 0.845 5.160 4.320 -0.008 0.000 0.302 137 A C -1.592 175.990 177.584 -0.004 0.000 1.079 137 A CA -0.543 51.497 52.037 0.005 0.000 0.731 137 A CB 2.154 21.159 19.000 0.008 0.000 1.299 137 A HN 0.543 nan 8.150 nan 0.000 0.413 138 L N 2.516 123.734 121.223 -0.007 0.000 2.385 138 L HA 0.817 5.152 4.340 -0.008 0.000 0.273 138 L C -0.587 176.296 176.870 0.021 0.000 0.990 138 L CA -0.422 54.411 54.840 -0.011 0.000 0.821 138 L CB 1.363 43.383 42.059 -0.067 0.000 1.279 138 L HN 0.758 nan 8.230 nan 0.000 0.412 139 I N 0.892 121.492 120.570 0.050 0.000 3.170 139 I HA 0.674 4.839 4.170 -0.008 0.000 0.312 139 I C -1.159 175.034 176.117 0.126 0.000 1.085 139 I CA -0.807 60.535 61.300 0.070 0.000 0.999 139 I CB 2.091 40.118 38.000 0.045 0.000 1.233 139 I HN 0.761 nan 8.210 nan 0.000 0.467 140 Q N 2.460 122.320 119.800 0.100 0.000 2.304 140 Q HA 0.532 4.867 4.340 -0.008 0.000 0.270 140 Q C -1.523 174.472 176.000 -0.008 0.000 1.035 140 Q CA -0.769 55.075 55.803 0.068 0.000 0.781 140 Q CB 2.485 31.274 28.738 0.084 0.000 1.261 140 Q HN 0.728 nan 8.270 nan 0.000 0.444 141 I N 4.006 124.532 120.570 -0.074 0.000 2.533 141 I HA 0.002 4.167 4.170 -0.008 0.000 0.284 141 I C 0.253 176.328 176.117 -0.070 0.000 1.109 141 I CA -0.134 61.108 61.300 -0.096 0.000 1.412 141 I CB 0.755 38.596 38.000 -0.264 0.000 1.396 141 I HN 0.460 nan 8.210 nan 0.000 0.543 142 Q N 6.033 125.845 119.800 0.020 0.000 2.286 142 Q HA 0.136 4.471 4.340 -0.008 0.000 0.257 142 Q C -0.047 176.010 176.000 0.096 0.000 0.941 142 Q CA -0.177 55.651 55.803 0.042 0.000 0.912 142 Q CB 0.675 29.449 28.738 0.061 0.000 1.192 142 Q HN 0.502 nan 8.270 nan 0.000 0.410 143 N N 1.001 119.732 118.700 0.051 0.000 2.708 143 N HA -0.124 4.611 4.740 -0.008 0.000 0.255 143 N C -2.592 172.973 175.510 0.091 0.000 1.046 143 N CA 0.201 53.301 53.050 0.082 0.000 0.715 143 N CB -0.977 37.586 38.487 0.127 0.000 0.895 143 N HN 0.354 nan 8.380 nan 0.000 0.545 144 P HA 0.132 nan 4.420 nan 0.000 0.270 144 P C -0.299 176.957 177.300 -0.074 0.000 1.242 144 P CA 0.659 63.652 63.100 -0.178 0.000 0.768 144 P CB 0.519 32.100 31.700 -0.199 0.000 0.820 145 K N 3.161 123.537 120.400 -0.039 0.000 2.545 145 K HA 0.273 4.588 4.320 -0.008 0.000 0.252 145 K C -0.442 176.177 176.600 0.032 0.000 0.948 145 K CA -0.720 55.597 56.287 0.049 0.000 0.827 145 K CB 0.964 33.558 32.500 0.156 0.000 1.128 145 K HN 0.196 nan 8.250 nan 0.000 0.429 146 N N 2.444 121.144 118.700 -0.000 0.000 2.708 146 N HA -0.181 4.554 4.740 -0.008 0.000 0.255 146 N C -1.260 174.240 175.510 -0.016 0.000 1.046 146 N CA 0.549 53.601 53.050 0.002 0.000 0.715 146 N CB -0.891 37.615 38.487 0.031 0.000 0.895 146 N HN 0.566 nan 8.380 nan 0.000 0.545 147 L N -0.330 120.858 121.223 -0.058 0.000 2.400 147 L HA 0.569 4.904 4.340 -0.008 0.000 0.264 147 L C 0.815 177.657 176.870 -0.046 0.000 1.061 147 L CA -0.644 54.150 54.840 -0.077 0.000 0.799 147 L CB 1.482 43.457 42.059 -0.140 0.000 1.240 147 L HN 0.118 nan 8.230 nan 0.000 0.461 148 T N 0.888 115.419 114.554 -0.039 0.000 2.840 148 T HA 0.601 4.946 4.350 -0.008 0.000 0.287 148 T C -0.311 174.376 174.700 -0.022 0.000 0.991 148 T CA -0.472 61.614 62.100 -0.023 0.000 0.964 148 T CB 1.657 70.518 68.868 -0.010 0.000 0.954 148 T HN 0.649 nan 8.240 nan 0.000 0.438 149 A N 3.377 126.187 122.820 -0.017 0.000 2.269 149 A HA 0.857 5.172 4.320 -0.008 0.000 0.319 149 A C -0.277 177.307 177.584 -0.001 0.000 1.110 149 A CA -0.761 51.271 52.037 -0.008 0.000 0.847 149 A CB 0.538 19.536 19.000 -0.004 0.000 1.161 149 A HN 0.892 nan 8.150 nan 0.000 0.497 150 I N 0.187 120.760 120.570 0.004 0.000 2.498 150 I HA 0.366 4.531 4.170 -0.008 0.000 0.301 150 I C 0.163 176.285 176.117 0.008 0.000 0.984 150 I CA -0.697 60.608 61.300 0.007 0.000 1.204 150 I CB 1.272 39.278 38.000 0.009 0.000 1.362 150 I HN 0.702 nan 8.210 nan 0.000 0.471 151 K N 7.672 128.077 120.400 0.008 0.000 2.234 151 K HA 0.399 4.713 4.320 -0.008 0.000 0.282 151 K C -0.946 175.660 176.600 0.010 0.000 1.039 151 K CA -0.511 55.781 56.287 0.008 0.000 0.928 151 K CB 0.936 33.440 32.500 0.007 0.000 1.039 151 K HN 0.615 nan 8.250 nan 0.000 0.470 152 M N 2.925 122.530 119.600 0.008 0.000 2.277 152 M HA 0.318 4.793 4.480 -0.008 0.000 0.350 152 M C -0.113 176.192 176.300 0.010 0.000 1.180 152 M CA -0.578 54.727 55.300 0.010 0.000 1.103 152 M CB 1.803 34.407 32.600 0.006 0.000 1.577 152 M HN 0.678 nan 8.290 nan 0.000 0.459 153 A N 1.191 124.019 122.820 0.013 0.000 2.299 153 A HA 0.426 4.741 4.320 -0.008 0.000 0.332 153 A C -0.842 176.749 177.584 0.012 0.000 1.131 153 A CA -0.656 51.389 52.037 0.013 0.000 0.844 153 A CB 0.781 19.791 19.000 0.017 0.000 1.251 153 A HN 0.737 nan 8.150 nan 0.000 0.486 154 D N 0.956 121.362 120.400 0.010 0.000 2.359 154 D HA 0.169 4.803 4.640 -0.008 0.000 0.250 154 D C 1.480 177.787 176.300 0.011 0.000 1.264 154 D CA 0.728 54.733 54.000 0.008 0.000 0.911 154 D CB 0.528 41.331 40.800 0.006 0.000 1.056 154 D HN 0.439 nan 8.370 nan 0.000 0.499 155 S N 2.403 118.111 115.700 0.013 0.000 2.500 155 S HA -0.173 4.292 4.470 -0.008 0.000 0.239 155 S C 1.055 175.664 174.600 0.016 0.000 0.989 155 S CA 0.492 58.703 58.200 0.018 0.000 0.951 155 S CB 0.072 63.284 63.200 0.021 0.000 0.759 155 S HN 0.390 nan 8.310 nan 0.000 0.523 156 D N 1.655 122.061 120.400 0.010 0.000 2.363 156 D HA 0.273 4.908 4.640 -0.008 0.000 0.226 156 D C 1.643 177.949 176.300 0.010 0.000 1.020 156 D CA 0.834 54.839 54.000 0.008 0.000 0.892 156 D CB -0.052 40.750 40.800 0.003 0.000 0.900 156 D HN 0.623 nan 8.370 nan 0.000 0.531 157 A N -0.092 122.735 122.820 0.011 0.000 2.220 157 A HA 0.160 4.475 4.320 -0.008 0.000 0.211 157 A C 1.111 178.702 177.584 0.013 0.000 1.176 157 A CA -0.231 51.813 52.037 0.012 0.000 0.834 157 A CB -0.007 19.000 19.000 0.012 0.000 0.868 157 A HN 0.128 nan 8.150 nan 0.000 0.488 158 L N 0.968 122.200 121.223 0.015 0.000 2.514 158 L HA 0.129 4.464 4.340 -0.008 0.000 0.280 158 L C 0.200 177.076 176.870 0.010 0.000 1.223 158 L CA 0.410 55.259 54.840 0.015 0.000 0.864 158 L CB 0.317 42.389 42.059 0.021 0.000 1.118 158 L HN 0.368 nan 8.230 nan 0.000 0.494 159 R N 1.838 122.339 120.500 0.002 0.000 2.621 159 R HA 0.394 4.729 4.340 -0.008 0.000 0.284 159 R C -1.245 175.043 176.300 -0.020 0.000 0.998 159 R CA -1.013 55.084 56.100 -0.005 0.000 0.895 159 R CB 2.023 32.319 30.300 -0.007 0.000 1.195 159 R HN 0.236 nan 8.270 nan 0.000 0.450 160 V N 2.730 122.633 119.914 -0.018 0.000 2.506 160 V HA 0.114 4.229 4.120 -0.008 0.000 0.296 160 V C 1.314 177.370 176.094 -0.064 0.000 1.004 160 V CA 2.128 64.408 62.300 -0.033 0.000 1.150 160 V CB 0.460 32.271 31.823 -0.019 0.000 0.911 160 V HN 1.187 nan 8.190 nan 0.000 0.476 161 G N 3.875 112.610 108.800 -0.108 0.000 2.380 161 G HA2 -0.148 3.807 3.960 -0.008 0.000 0.197 161 G HA3 -0.148 3.807 3.960 -0.008 0.000 0.197 161 G C -0.074 174.657 174.900 -0.282 0.000 1.001 161 G CA -0.215 44.777 45.100 -0.180 0.000 0.668 161 G HN 0.617 nan 8.290 nan 0.000 0.483 162 D N 0.657 120.956 120.400 -0.168 0.000 2.443 162 D HA 0.361 4.996 4.640 -0.008 0.000 0.239 162 D C 0.186 176.387 176.300 -0.166 0.000 1.136 162 D CA 0.320 54.244 54.000 -0.127 0.000 0.879 162 D CB 0.346 41.131 40.800 -0.026 0.000 1.195 162 D HN 0.300 nan 8.370 nan 0.000 0.443 163 Y N 0.449 120.752 120.300 0.005 0.000 2.359 163 Y HA 0.207 4.752 4.550 -0.008 0.000 0.330 163 Y C 1.398 177.300 175.900 0.004 0.000 1.143 163 Y CA -0.132 57.969 58.100 0.003 0.000 1.318 163 Y CB 0.891 39.353 38.460 0.003 0.000 1.234 163 Y HN 0.159 nan 8.280 nan 0.000 0.522 164 T N -0.259 114.387 114.554 0.153 0.000 2.908 164 T HA 0.801 5.146 4.350 -0.008 0.000 0.290 164 T C -1.233 173.514 174.700 0.077 0.000 1.034 164 T CA -0.869 61.284 62.100 0.087 0.000 1.010 164 T CB 1.487 70.381 68.868 0.044 0.000 1.068 164 T HN 0.311 nan 8.240 nan 0.000 0.481 165 V N 1.592 121.538 119.914 0.054 0.000 2.525 165 V HA 0.768 4.883 4.120 -0.008 0.000 0.299 165 V C 0.163 176.274 176.094 0.029 0.000 1.034 165 V CA -0.972 61.352 62.300 0.039 0.000 0.863 165 V CB 1.327 33.170 31.823 0.033 0.000 0.999 165 V HN 1.345 nan 8.190 nan 0.000 0.423 166 A N 6.302 129.135 122.820 0.022 0.000 2.305 166 A HA 0.943 5.258 4.320 -0.008 0.000 0.322 166 A C -0.709 176.884 177.584 0.016 0.000 1.187 166 A CA -0.459 51.588 52.037 0.017 0.000 0.825 166 A CB 0.622 19.628 19.000 0.009 0.000 1.164 166 A HN 0.781 nan 8.150 nan 0.000 0.498 167 I N 1.699 122.279 120.570 0.015 0.000 2.499 167 I HA 0.683 4.848 4.170 -0.008 0.000 0.288 167 I C 0.520 176.644 176.117 0.011 0.000 1.048 167 I CA -0.249 61.060 61.300 0.015 0.000 1.062 167 I CB 2.365 40.374 38.000 0.016 0.000 1.238 167 I HN 0.877 nan 8.210 nan 0.000 0.426 168 G N 3.739 112.545 108.800 0.010 0.000 2.500 168 G HA2 0.218 4.173 3.960 -0.008 0.000 0.299 168 G HA3 0.218 4.173 3.960 -0.008 0.000 0.299 168 G C -1.816 173.087 174.900 0.005 0.000 1.242 168 G CA -0.372 44.730 45.100 0.004 0.000 0.859 168 G HN 0.442 nan 8.290 nan 0.000 0.481 169 N N 1.270 119.966 118.700 -0.006 0.000 2.790 169 N HA 0.465 5.200 4.740 -0.008 0.000 0.256 169 N C -2.949 172.546 175.510 -0.026 0.000 1.409 169 N CA -1.501 51.550 53.050 0.002 0.000 0.799 169 N CB 1.724 40.217 38.487 0.010 0.000 1.170 169 N HN 0.056 nan 8.380 nan 0.000 0.507 170 P HA 0.199 nan 4.420 nan 0.000 0.271 170 P C -0.317 176.993 177.300 0.016 0.000 1.233 170 P CA 0.096 63.118 63.100 -0.129 0.000 0.764 170 P CB -0.204 31.497 31.700 0.001 0.000 0.825 171 F N 2.008 121.973 119.950 0.026 0.000 3.069 171 F HA -0.249 4.274 4.527 -0.008 0.000 0.285 171 F C 1.558 177.372 175.800 0.024 0.000 0.827 171 F CA 0.961 58.975 58.000 0.025 0.000 1.108 171 F CB -2.553 36.459 39.000 0.020 0.000 1.252 171 F HN 0.635 nan 8.300 nan 0.000 0.483 172 G N -0.234 108.636 108.800 0.116 0.000 2.166 172 G HA2 -0.367 3.588 3.960 -0.008 0.000 0.260 172 G HA3 -0.367 3.588 3.960 -0.008 0.000 0.260 172 G C 0.966 175.921 174.900 0.090 0.000 0.986 172 G CA 0.400 45.553 45.100 0.087 0.000 0.683 172 G HN 0.555 nan 8.290 nan 0.000 0.527 173 L N -0.387 120.906 121.223 0.116 0.000 2.127 173 L HA 0.283 4.618 4.340 -0.008 0.000 0.211 173 L C 1.837 178.744 176.870 0.062 0.000 1.089 173 L CA 1.637 56.532 54.840 0.092 0.000 0.757 173 L CB -0.469 41.657 42.059 0.111 0.000 0.899 173 L HN 1.182 nan 8.230 nan 0.000 0.434 174 G N -0.775 108.059 108.800 0.055 0.000 2.353 174 G HA2 -0.130 3.825 3.960 -0.008 0.000 0.424 174 G HA3 -0.130 3.825 3.960 -0.008 0.000 0.424 174 G C -1.040 173.882 174.900 0.037 0.000 1.320 174 G CA -0.780 44.344 45.100 0.041 0.000 0.995 174 G HN 0.010 nan 8.290 nan 0.000 0.580 175 E N 0.100 120.318 120.200 0.031 0.000 2.498 175 E HA 0.399 4.744 4.350 -0.008 0.000 0.252 175 E C -0.276 176.341 176.600 0.027 0.000 1.025 175 E CA 0.573 56.989 56.400 0.026 0.000 0.938 175 E CB 0.181 29.895 29.700 0.024 0.000 0.947 175 E HN 0.419 nan 8.360 nan 0.000 0.478 176 T N 3.582 118.152 114.554 0.027 0.000 2.824 176 T HA 0.367 4.712 4.350 -0.008 0.000 0.282 176 T C -0.823 173.891 174.700 0.024 0.000 0.993 176 T CA -0.642 61.476 62.100 0.030 0.000 0.967 176 T CB 1.527 70.419 68.868 0.041 0.000 0.960 176 T HN 0.191 nan 8.240 nan 0.000 0.441 177 V N 4.001 123.928 119.914 0.022 0.000 2.417 177 V HA 0.729 4.844 4.120 -0.008 0.000 0.291 177 V C 0.413 176.519 176.094 0.019 0.000 1.024 177 V CA -0.687 61.625 62.300 0.019 0.000 0.861 177 V CB 1.587 33.420 31.823 0.016 0.000 0.985 177 V HN 1.127 nan 8.190 nan 0.000 0.436 178 T N 1.080 115.646 114.554 0.019 0.000 2.916 178 T HA 0.830 5.175 4.350 -0.008 0.000 0.292 178 T C -0.250 174.463 174.700 0.022 0.000 1.055 178 T CA -0.524 61.588 62.100 0.019 0.000 1.009 178 T CB 2.062 70.941 68.868 0.018 0.000 1.118 178 T HN 0.771 nan 8.240 nan 0.000 0.497 179 S N -0.221 115.494 115.700 0.026 0.000 2.751 179 S HA 1.043 5.508 4.470 -0.008 0.000 0.310 179 S C 0.208 174.838 174.600 0.049 0.000 1.128 179 S CA -0.279 57.946 58.200 0.041 0.000 0.931 179 S CB 1.497 64.722 63.200 0.042 0.000 1.177 179 S HN 1.868 nan 8.310 nan 0.000 0.530 180 G N -0.260 108.589 108.800 0.082 0.000 2.399 180 G HA2 0.449 4.404 3.960 -0.008 0.000 0.256 180 G HA3 0.449 4.404 3.960 -0.008 0.000 0.256 180 G C -1.560 173.392 174.900 0.086 0.000 1.236 180 G CA -0.270 44.872 45.100 0.071 0.000 0.914 180 G HN 1.630 nan 8.290 nan 0.000 0.482 181 I N -2.338 118.232 120.570 0.000 0.000 3.095 181 I HA 0.789 4.954 4.170 -0.008 0.000 0.310 181 I C -0.601 175.477 176.117 -0.066 0.000 1.196 181 I CA -1.433 59.821 61.300 -0.077 0.000 0.985 181 I CB 2.104 39.989 38.000 -0.192 0.000 1.250 181 I HN 0.376 nan 8.210 nan 0.000 0.446 182 V N 3.709 123.578 119.914 -0.075 0.000 2.403 182 V HA 0.047 4.162 4.120 -0.008 0.000 0.265 182 V C 1.214 177.278 176.094 -0.050 0.000 1.034 182 V CA 0.468 62.741 62.300 -0.045 0.000 1.036 182 V CB 0.159 31.963 31.823 -0.031 0.000 1.032 182 V HN 0.922 nan 8.190 nan 0.000 0.478 183 S N 3.358 119.030 115.700 -0.046 0.000 2.371 183 S HA 0.233 4.698 4.470 -0.008 0.000 0.224 183 S C 0.753 175.345 174.600 -0.013 0.000 1.029 183 S CA 1.108 59.283 58.200 -0.042 0.000 0.978 183 S CB 0.130 63.292 63.200 -0.062 0.000 0.833 183 S HN 1.017 nan 8.310 nan 0.000 0.466 184 A N -0.317 122.510 122.820 0.012 0.000 2.586 184 A HA 0.741 5.056 4.320 -0.008 0.000 0.290 184 A C -1.943 175.685 177.584 0.073 0.000 1.086 184 A CA -0.760 51.303 52.037 0.043 0.000 0.665 184 A CB 0.675 19.713 19.000 0.063 0.000 1.279 184 A HN 0.188 nan 8.150 nan 0.000 0.423 185 L N -0.099 121.170 121.223 0.077 0.000 2.371 185 L HA 0.682 5.017 4.340 -0.008 0.000 0.262 185 L C 1.129 178.057 176.870 0.096 0.000 1.006 185 L CA -0.038 54.855 54.840 0.089 0.000 0.818 185 L CB 2.136 44.229 42.059 0.057 0.000 1.354 185 L HN 1.822 nan 8.230 nan 0.000 0.415 186 G N 0.966 109.827 108.800 0.102 0.000 2.221 186 G HA2 -0.213 3.742 3.960 -0.008 0.000 0.265 186 G HA3 -0.213 3.742 3.960 -0.008 0.000 0.265 186 G C 0.155 175.115 174.900 0.099 0.000 1.041 186 G CA -0.283 44.863 45.100 0.077 0.000 0.807 186 G HN 0.386 nan 8.290 nan 0.000 0.502 187 R N 0.405 121.010 120.500 0.174 0.000 2.491 187 R HA 0.586 4.921 4.340 -0.008 0.000 0.283 187 R C 0.596 176.992 176.300 0.159 0.000 1.072 187 R CA 0.788 57.004 56.100 0.192 0.000 1.048 187 R CB 1.120 31.615 30.300 0.325 0.000 0.983 187 R HN 0.950 nan 8.270 nan 0.000 0.450 188 S N -1.004 114.744 115.700 0.080 0.000 2.588 188 S HA 0.681 5.146 4.470 -0.008 0.000 0.269 188 S C 0.365 174.968 174.600 0.005 0.000 1.157 188 S CA -0.165 58.056 58.200 0.035 0.000 0.824 188 S CB 2.158 65.348 63.200 -0.016 0.000 1.126 188 S HN 0.703 nan 8.310 nan 0.000 0.464 189 G N -0.159 108.634 108.800 -0.011 0.000 2.273 189 G HA2 -0.154 3.801 3.960 -0.008 0.000 0.162 189 G HA3 -0.154 3.801 3.960 -0.008 0.000 0.162 189 G C 0.548 175.425 174.900 -0.039 0.000 1.006 189 G CA -0.011 45.075 45.100 -0.022 0.000 0.704 189 G HN 0.806 nan 8.290 nan 0.000 0.487 190 L N -0.298 120.895 121.223 -0.051 0.000 2.141 190 L HA 0.188 4.523 4.340 -0.008 0.000 0.209 190 L C 0.966 177.813 176.870 -0.038 0.000 1.094 190 L CA 1.256 56.052 54.840 -0.073 0.000 0.763 190 L CB -0.134 41.847 42.059 -0.130 0.000 0.908 190 L HN 0.265 nan 8.230 nan 0.000 0.437 191 N N -0.694 117.993 118.700 -0.021 0.000 2.629 191 N HA 0.283 5.018 4.740 -0.008 0.000 0.277 191 N C 0.285 175.764 175.510 -0.052 0.000 1.188 191 N CA 0.218 53.249 53.050 -0.033 0.000 0.835 191 N CB 1.685 40.156 38.487 -0.025 0.000 1.420 191 N HN -0.011 nan 8.380 nan 0.000 0.542 192 A N 2.540 125.329 122.820 -0.052 0.000 2.076 192 A HA -0.180 4.135 4.320 -0.008 0.000 0.220 192 A C 1.542 179.065 177.584 -0.103 0.000 1.160 192 A CA 1.827 53.827 52.037 -0.061 0.000 0.653 192 A CB -0.297 18.679 19.000 -0.041 0.000 0.801 192 A HN 0.823 nan 8.150 nan 0.000 0.455 193 E N -0.556 119.580 120.200 -0.108 0.000 2.371 193 E HA -0.005 4.340 4.350 -0.008 0.000 0.194 193 E C -0.058 176.393 176.600 -0.249 0.000 1.012 193 E CA -0.112 56.197 56.400 -0.152 0.000 0.860 193 E CB -0.174 29.469 29.700 -0.095 0.000 0.811 193 E HN 0.423 nan 8.360 nan 0.000 0.502 194 N N 0.843 119.424 118.700 -0.199 0.000 2.493 194 N HA 0.115 4.850 4.740 -0.008 0.000 0.275 194 N C -1.199 174.124 175.510 -0.311 0.000 1.186 194 N CA -0.314 52.617 53.050 -0.199 0.000 0.978 194 N CB 0.437 38.885 38.487 -0.065 0.000 1.184 194 N HN 0.099 nan 8.380 nan 0.000 0.487 195 Y N 0.511 120.756 120.300 -0.092 0.000 2.556 195 Y HA 0.147 4.691 4.550 -0.010 0.000 0.352 195 Y C 0.490 176.251 175.900 -0.231 0.000 1.006 195 Y CA -0.364 57.657 58.100 -0.132 0.000 1.277 195 Y CB 0.011 38.406 38.460 -0.108 0.000 1.136 195 Y HN 0.338 nan 8.280 nan 0.000 0.523 196 E N 1.160 121.238 120.200 -0.203 0.000 2.224 196 E HA 0.335 4.680 4.350 -0.008 0.000 0.265 196 E C -1.060 175.294 176.600 -0.410 0.000 0.878 196 E CA -0.992 55.085 56.400 -0.538 0.000 0.759 196 E CB 1.694 30.992 29.700 -0.670 0.000 1.164 196 E HN 0.350 nan 8.360 nan 0.000 0.414 197 N N 3.218 121.652 118.700 -0.443 0.000 2.571 197 N HA 0.168 4.903 4.740 -0.008 0.000 0.298 197 N C -1.424 174.036 175.510 -0.083 0.000 1.671 197 N CA -0.563 52.377 53.050 -0.184 0.000 0.900 197 N CB 0.060 38.487 38.487 -0.101 0.000 1.365 197 N HN 0.330 nan 8.380 nan 0.000 0.493 198 F N 0.840 120.819 119.950 0.049 0.000 2.646 198 F HA 0.059 4.582 4.527 -0.008 0.000 0.363 198 F C 1.312 177.193 175.800 0.136 0.000 1.143 198 F CA 0.312 58.379 58.000 0.112 0.000 1.356 198 F CB 0.344 39.440 39.000 0.159 0.000 1.055 198 F HN 0.021 nan 8.300 nan 0.000 0.606 199 I N 2.121 122.915 120.570 0.373 0.000 2.385 199 I HA 0.235 4.400 4.170 -0.008 0.000 0.294 199 I C -0.121 176.129 176.117 0.221 0.000 0.988 199 I CA -0.639 60.797 61.300 0.227 0.000 1.265 199 I CB 1.405 39.492 38.000 0.145 0.000 1.388 199 I HN 0.528 nan 8.210 nan 0.000 0.480 200 Q N 4.121 123.997 119.800 0.127 0.000 2.274 200 Q HA 0.524 4.859 4.340 -0.008 0.000 0.260 200 Q C -0.941 175.010 176.000 -0.083 0.000 0.974 200 Q CA -0.391 55.391 55.803 -0.035 0.000 0.876 200 Q CB 2.006 30.731 28.738 -0.021 0.000 1.297 200 Q HN 0.698 nan 8.270 nan 0.000 0.446 201 T N 1.135 115.590 114.554 -0.165 0.000 2.923 201 T HA 0.174 4.519 4.350 -0.008 0.000 0.311 201 T C -0.623 173.996 174.700 -0.136 0.000 1.183 201 T CA -0.609 61.425 62.100 -0.110 0.000 1.020 201 T CB 0.975 69.806 68.868 -0.062 0.000 1.165 201 T HN 0.778 nan 8.240 nan 0.000 0.482 202 D N 2.058 122.405 120.400 -0.089 0.000 2.328 202 D HA 0.246 4.880 4.640 -0.008 0.000 0.226 202 D C 0.842 177.112 176.300 -0.049 0.000 1.066 202 D CA -0.245 53.709 54.000 -0.076 0.000 0.861 202 D CB -0.271 40.497 40.800 -0.052 0.000 0.912 202 D HN 0.617 nan 8.370 nan 0.000 0.521 203 A N 0.607 123.402 122.820 -0.041 0.000 2.477 203 A HA 0.488 4.803 4.320 -0.008 0.000 0.246 203 A C 0.778 178.346 177.584 -0.027 0.000 1.078 203 A CA -0.042 51.984 52.037 -0.018 0.000 0.770 203 A CB 0.052 19.049 19.000 -0.005 0.000 1.011 203 A HN 0.389 nan 8.150 nan 0.000 0.494 204 A N 3.083 125.898 122.820 -0.009 0.000 2.526 204 A HA 0.433 4.748 4.320 -0.008 0.000 0.267 204 A C 0.033 177.612 177.584 -0.009 0.000 1.095 204 A CA 0.534 52.569 52.037 -0.004 0.000 0.775 204 A CB -0.693 18.317 19.000 0.017 0.000 1.036 204 A HN 0.710 nan 8.150 nan 0.000 0.510 205 I N 3.977 124.533 120.570 -0.024 0.000 2.478 205 I HA 0.330 4.495 4.170 -0.008 0.000 0.287 205 I C -0.381 175.710 176.117 -0.044 0.000 1.042 205 I CA -0.544 60.735 61.300 -0.036 0.000 1.067 205 I CB 1.883 39.853 38.000 -0.050 0.000 1.233 205 I HN 0.692 nan 8.210 nan 0.000 0.431 206 N N 4.333 122.984 118.700 -0.081 0.000 3.038 206 N HA 0.468 5.203 4.740 -0.008 0.000 0.307 206 N C -0.621 174.717 175.510 -0.286 0.000 1.441 206 N CA -1.037 51.918 53.050 -0.158 0.000 0.772 206 N CB 1.397 39.795 38.487 -0.148 0.000 1.651 206 N HN 0.406 nan 8.380 nan 0.000 0.593 207 R N 0.061 120.294 120.500 -0.445 0.000 2.488 207 R HA 0.147 4.482 4.340 -0.008 0.000 0.317 207 R C 1.007 177.039 176.300 -0.446 0.000 0.941 207 R CA 1.503 57.361 56.100 -0.403 0.000 1.076 207 R CB -0.411 29.657 30.300 -0.388 0.000 0.917 207 R HN 0.926 nan 8.270 nan 0.000 0.407 208 G N 2.699 111.377 108.800 -0.205 0.000 2.481 208 G HA2 -0.272 3.682 3.960 -0.008 0.000 0.200 208 G HA3 -0.272 3.682 3.960 -0.008 0.000 0.200 208 G C 0.757 175.608 174.900 -0.082 0.000 1.012 208 G CA 0.058 45.075 45.100 -0.138 0.000 0.676 208 G HN 0.626 nan 8.290 nan 0.000 0.488 209 N N 1.543 120.189 118.700 -0.090 0.000 2.453 209 N HA 0.366 5.101 4.740 -0.008 0.000 0.183 209 N C 1.385 176.890 175.510 -0.010 0.000 1.041 209 N CA 0.690 53.715 53.050 -0.042 0.000 0.900 209 N CB -0.021 38.440 38.487 -0.042 0.000 0.961 209 N HN 0.861 nan 8.380 nan 0.000 0.443 210 A N 0.034 122.856 122.820 0.004 0.000 2.540 210 A HA 0.385 4.700 4.320 -0.008 0.000 0.239 210 A C 1.583 179.161 177.584 -0.010 0.000 1.061 210 A CA 0.633 52.691 52.037 0.036 0.000 0.758 210 A CB -0.481 18.573 19.000 0.089 0.000 0.991 210 A HN 0.445 nan 8.150 nan 0.000 0.502 211 G N 1.555 110.358 108.800 0.006 0.000 2.234 211 G HA2 -0.061 3.894 3.960 -0.008 0.000 0.260 211 G HA3 -0.061 3.894 3.960 -0.008 0.000 0.260 211 G C 1.106 176.012 174.900 0.011 0.000 0.987 211 G CA 0.744 45.842 45.100 -0.004 0.000 0.625 211 G HN 2.025 nan 8.290 nan 0.000 0.532 212 G N 0.035 108.843 108.800 0.014 0.000 2.712 212 G HA2 0.623 4.578 3.960 -0.008 0.000 0.258 212 G HA3 0.623 4.578 3.960 -0.008 0.000 0.258 212 G C 0.386 175.301 174.900 0.024 0.000 1.241 212 G CA 0.563 45.672 45.100 0.015 0.000 0.923 212 G HN 1.603 nan 8.290 nan 0.000 0.548 213 A N -0.795 122.038 122.820 0.022 0.000 2.305 213 A HA 0.623 4.938 4.320 -0.008 0.000 0.322 213 A C -0.794 176.807 177.584 0.028 0.000 1.187 213 A CA -0.493 51.560 52.037 0.026 0.000 0.825 213 A CB 1.438 20.451 19.000 0.021 0.000 1.164 213 A HN 0.822 nan 8.150 nan 0.000 0.498 214 L N 4.092 125.335 121.223 0.034 0.000 2.294 214 L HA 0.648 4.983 4.340 -0.008 0.000 0.283 214 L C -0.298 176.593 176.870 0.035 0.000 1.015 214 L CA -0.334 54.527 54.840 0.035 0.000 0.831 214 L CB 1.453 43.537 42.059 0.042 0.000 1.217 214 L HN 0.749 nan 8.230 nan 0.000 0.420 215 V N 2.438 122.372 119.914 0.033 0.000 2.960 215 V HA 0.761 4.876 4.120 -0.008 0.000 0.315 215 V C -0.288 175.830 176.094 0.040 0.000 1.087 215 V CA -0.774 61.546 62.300 0.033 0.000 0.982 215 V CB 1.794 33.633 31.823 0.027 0.000 1.039 215 V HN 0.878 nan 8.190 nan 0.000 0.437 216 N N 2.020 120.744 118.700 0.041 0.000 2.405 216 N HA 0.324 5.059 4.740 -0.008 0.000 0.269 216 N C 0.743 176.281 175.510 0.047 0.000 1.249 216 N CA -0.651 52.430 53.050 0.052 0.000 0.974 216 N CB 0.276 38.793 38.487 0.049 0.000 1.204 216 N HN 0.708 nan 8.380 nan 0.000 0.565 217 L N -1.081 120.176 121.223 0.055 0.000 2.261 217 L HA -0.108 4.227 4.340 -0.008 0.000 0.216 217 L C 0.905 177.787 176.870 0.019 0.000 1.114 217 L CA 1.024 55.883 54.840 0.032 0.000 0.777 217 L CB -0.570 41.505 42.059 0.027 0.000 0.910 217 L HN 0.523 nan 8.230 nan 0.000 0.440 218 N N 0.184 118.898 118.700 0.024 0.000 2.398 218 N HA 0.044 4.779 4.740 -0.008 0.000 0.188 218 N C 1.331 176.850 175.510 0.015 0.000 1.122 218 N CA 0.909 53.969 53.050 0.017 0.000 0.866 218 N CB 0.624 39.122 38.487 0.018 0.000 0.970 218 N HN 0.356 nan 8.380 nan 0.000 0.462 219 G N 0.794 109.605 108.800 0.018 0.000 2.143 219 G HA2 -0.276 3.678 3.960 -0.008 0.000 0.248 219 G HA3 -0.276 3.678 3.960 -0.008 0.000 0.248 219 G C -0.281 174.628 174.900 0.016 0.000 0.991 219 G CA -0.075 45.035 45.100 0.016 0.000 0.689 219 G HN 0.412 nan 8.290 nan 0.000 0.522 220 E N -0.534 119.678 120.200 0.019 0.000 2.227 220 E HA 0.501 4.846 4.350 -0.008 0.000 0.282 220 E C 0.223 176.836 176.600 0.022 0.000 1.015 220 E CA -1.027 55.384 56.400 0.018 0.000 0.823 220 E CB 1.697 31.407 29.700 0.018 0.000 1.081 220 E HN 0.201 nan 8.360 nan 0.000 0.396 221 L N 5.154 126.389 121.223 0.020 0.000 2.477 221 L HA 0.047 4.382 4.340 -0.008 0.000 0.272 221 L C 0.488 177.373 176.870 0.026 0.000 1.157 221 L CA 0.764 55.618 54.840 0.023 0.000 0.889 221 L CB 0.189 42.261 42.059 0.020 0.000 1.158 221 L HN 0.671 nan 8.230 nan 0.000 0.473 222 I N 1.575 122.164 120.570 0.032 0.000 3.939 222 I HA 0.599 4.764 4.170 -0.008 0.000 0.313 222 I C 0.704 176.847 176.117 0.044 0.000 1.274 222 I CA 0.295 61.616 61.300 0.035 0.000 1.301 222 I CB 0.250 38.272 38.000 0.036 0.000 1.105 222 I HN 0.616 nan 8.210 nan 0.000 0.427 223 G N 1.522 110.352 108.800 0.050 0.000 2.576 223 G HA2 0.509 4.464 3.960 -0.008 0.000 0.290 223 G HA3 0.509 4.464 3.960 -0.008 0.000 0.290 223 G C -1.729 173.213 174.900 0.069 0.000 1.442 223 G CA -0.478 44.663 45.100 0.068 0.000 0.792 223 G HN -0.015 nan 8.290 nan 0.000 0.491 224 I N 2.035 122.659 120.570 0.090 0.000 2.382 224 I HA 0.257 4.421 4.170 -0.008 0.000 0.285 224 I C -0.469 175.718 176.117 0.118 0.000 1.007 224 I CA -1.386 59.966 61.300 0.087 0.000 1.142 224 I CB 0.951 38.998 38.000 0.077 0.000 1.289 224 I HN 0.319 nan 8.210 nan 0.000 0.453 225 N N 5.031 123.783 118.700 0.087 0.000 2.365 225 N HA 0.030 4.765 4.740 -0.008 0.000 0.265 225 N C 0.883 176.462 175.510 0.115 0.000 1.288 225 N CA 0.385 53.486 53.050 0.084 0.000 0.869 225 N CB 0.916 39.428 38.487 0.041 0.000 1.071 225 N HN 0.546 nan 8.380 nan 0.000 0.480 226 T N -0.096 114.543 114.554 0.141 0.000 3.138 226 T HA 0.378 4.723 4.350 -0.008 0.000 0.245 226 T C 0.465 175.234 174.700 0.116 0.000 0.982 226 T CA 0.392 62.612 62.100 0.201 0.000 1.134 226 T CB 0.414 69.471 68.868 0.315 0.000 1.032 226 T HN 0.623 nan 8.240 nan 0.000 0.442 227 A N 1.119 123.940 122.820 0.003 0.000 2.593 227 A HA 0.869 5.184 4.320 -0.008 0.000 0.290 227 A C -1.683 175.936 177.584 0.058 0.000 1.126 227 A CA -0.980 51.046 52.037 -0.019 0.000 0.695 227 A CB 1.069 20.000 19.000 -0.115 0.000 1.290 227 A HN 0.514 nan 8.150 nan 0.000 0.414 228 I N -1.915 118.687 120.570 0.054 0.000 2.969 228 I HA 0.782 4.947 4.170 -0.008 0.000 0.307 228 I C -1.547 174.628 176.117 0.097 0.000 1.149 228 I CA -1.107 60.215 61.300 0.036 0.000 1.008 228 I CB 2.044 40.024 38.000 -0.032 0.000 1.232 228 I HN 0.526 nan 8.210 nan 0.000 0.435 229 L N 4.685 125.963 121.223 0.092 0.000 2.287 229 L HA 0.818 5.153 4.340 -0.008 0.000 0.280 229 L C -0.482 176.408 176.870 0.033 0.000 1.055 229 L CA -0.184 54.718 54.840 0.104 0.000 0.863 229 L CB 0.318 42.477 42.059 0.167 0.000 1.245 229 L HN 0.828 nan 8.230 nan 0.000 0.432 230 A N 5.524 128.360 122.820 0.027 0.000 2.402 230 A HA 0.746 5.061 4.320 -0.008 0.000 0.291 230 A C -2.164 175.431 177.584 0.020 0.000 1.051 230 A CA -0.839 51.209 52.037 0.019 0.000 0.716 230 A CB 1.079 20.091 19.000 0.019 0.000 1.223 230 A HN 0.603 nan 8.150 nan 0.000 0.425 231 P HA 0.016 nan 4.420 nan 0.000 0.233 231 P C 0.278 177.588 177.300 0.017 0.000 1.167 231 P CA 1.205 64.314 63.100 0.015 0.000 0.770 231 P CB 0.359 32.066 31.700 0.013 0.000 0.837 232 D N -2.972 117.441 120.400 0.023 0.000 2.527 232 D HA 0.143 4.778 4.640 -0.008 0.000 0.224 232 D C 1.177 177.501 176.300 0.041 0.000 1.217 232 D CA 0.270 54.287 54.000 0.027 0.000 0.819 232 D CB -0.269 40.545 40.800 0.024 0.000 1.061 232 D HN 0.119 nan 8.370 nan 0.000 0.515 233 G N 0.061 108.887 108.800 0.043 0.000 2.148 233 G HA2 -0.117 3.838 3.960 -0.008 0.000 0.254 233 G HA3 -0.117 3.838 3.960 -0.008 0.000 0.254 233 G C 0.502 175.460 174.900 0.097 0.000 0.981 233 G CA 0.035 45.172 45.100 0.063 0.000 0.670 233 G HN 0.827 nan 8.290 nan 0.000 0.528 234 G N -0.522 108.325 108.800 0.079 0.000 2.590 234 G HA2 0.560 4.515 3.960 -0.008 0.000 0.310 234 G HA3 0.560 4.515 3.960 -0.008 0.000 0.310 234 G C -0.320 174.615 174.900 0.058 0.000 1.347 234 G CA -0.031 45.129 45.100 0.099 0.000 0.963 234 G HN 0.646 nan 8.290 nan 0.000 0.494 235 N N 0.564 119.298 118.700 0.057 0.000 2.293 235 N HA 0.042 4.777 4.740 -0.008 0.000 0.253 235 N C 1.138 176.652 175.510 0.007 0.000 1.248 235 N CA 0.417 53.477 53.050 0.017 0.000 0.845 235 N CB 0.286 38.782 38.487 0.014 0.000 1.073 235 N HN 0.525 nan 8.380 nan 0.000 0.464 236 I N -0.180 120.381 120.570 -0.015 0.000 3.966 236 I HA 0.506 4.671 4.170 -0.008 0.000 0.324 236 I C 0.886 176.982 176.117 -0.034 0.000 1.517 236 I CA -0.301 60.990 61.300 -0.016 0.000 1.117 236 I CB 0.187 38.181 38.000 -0.010 0.000 1.190 236 I HN 0.681 nan 8.210 nan 0.000 0.466 237 G N 2.249 111.018 108.800 -0.052 0.000 2.144 237 G HA2 -0.170 3.785 3.960 -0.008 0.000 0.218 237 G HA3 -0.170 3.785 3.960 -0.008 0.000 0.218 237 G C -0.151 174.675 174.900 -0.123 0.000 0.988 237 G CA 0.052 45.111 45.100 -0.069 0.000 0.659 237 G HN 0.434 nan 8.290 nan 0.000 0.522 238 I N 1.483 121.953 120.570 -0.167 0.000 2.495 238 I HA 0.560 4.725 4.170 -0.008 0.000 0.277 238 I C 0.625 176.454 176.117 -0.480 0.000 1.045 238 I CA -0.436 60.675 61.300 -0.315 0.000 1.135 238 I CB 1.417 39.273 38.000 -0.240 0.000 1.241 238 I HN 0.177 nan 8.210 nan 0.000 0.469 239 G N 4.902 113.370 108.800 -0.553 0.000 2.453 239 G HA2 0.796 4.751 3.960 -0.008 0.000 0.323 239 G HA3 0.796 4.751 3.960 -0.008 0.000 0.323 239 G C -1.326 173.111 174.900 -0.772 0.000 1.198 239 G CA -0.385 44.401 45.100 -0.524 0.000 0.959 239 G HN 0.286 nan 8.290 nan 0.000 0.482 240 F N 0.235 120.064 119.950 -0.202 0.000 2.520 240 F HA 0.724 5.247 4.527 -0.008 0.000 0.322 240 F C 0.430 176.148 175.800 -0.136 0.000 1.103 240 F CA -0.748 57.080 58.000 -0.287 0.000 0.926 240 F CB 2.808 41.290 39.000 -0.863 0.000 1.154 240 F HN 0.666 nan 8.300 nan 0.000 0.453 241 A N 3.226 126.203 122.820 0.262 0.000 2.414 241 A HA 0.796 5.111 4.320 -0.008 0.000 0.306 241 A C -0.873 176.958 177.584 0.412 0.000 1.054 241 A CA -0.741 51.464 52.037 0.280 0.000 0.724 241 A CB 0.972 20.062 19.000 0.149 0.000 1.267 241 A HN 0.737 nan 8.150 nan 0.000 0.418 242 I N 2.647 123.420 120.570 0.338 0.000 2.471 242 I HA 0.202 4.367 4.170 -0.008 0.000 0.286 242 I C -2.083 174.104 176.117 0.116 0.000 1.079 242 I CA -1.630 59.790 61.300 0.201 0.000 1.398 242 I CB 1.022 39.102 38.000 0.134 0.000 1.403 242 I HN 0.369 nan 8.210 nan 0.000 0.530 243 P HA -0.037 nan 4.420 nan 0.000 0.265 243 P C 0.706 178.025 177.300 0.032 0.000 1.187 243 P CA 0.086 63.217 63.100 0.050 0.000 0.766 243 P CB 0.604 32.320 31.700 0.026 0.000 0.820 244 S N 2.400 118.118 115.700 0.030 0.000 2.370 244 S HA -0.253 4.212 4.470 -0.008 0.000 0.226 244 S C 1.524 176.127 174.600 0.005 0.000 1.033 244 S CA 1.678 59.889 58.200 0.019 0.000 1.011 244 S CB -1.189 62.022 63.200 0.019 0.000 0.852 244 S HN 0.350 nan 8.310 nan 0.000 0.457 245 N N 2.075 120.776 118.700 0.001 0.000 2.061 245 N HA -0.025 4.710 4.740 -0.008 0.000 0.193 245 N C 1.764 177.262 175.510 -0.020 0.000 1.030 245 N CA 1.865 54.909 53.050 -0.010 0.000 0.856 245 N CB -0.639 37.842 38.487 -0.011 0.000 1.023 245 N HN 0.485 nan 8.380 nan 0.000 0.424 246 M N -0.091 119.495 119.600 -0.022 0.000 2.159 246 M HA -0.108 4.367 4.480 -0.008 0.000 0.263 246 M C 1.835 178.116 176.300 -0.032 0.000 1.063 246 M CA 0.965 56.243 55.300 -0.037 0.000 1.110 246 M CB -0.119 32.456 32.600 -0.043 0.000 1.374 246 M HN -0.035 nan 8.290 nan 0.000 0.411 247 V N 0.223 120.127 119.914 -0.016 0.000 2.307 247 V HA -0.268 3.846 4.120 -0.008 0.000 0.245 247 V C 2.283 178.361 176.094 -0.026 0.000 1.045 247 V CA 1.754 64.046 62.300 -0.014 0.000 1.024 247 V CB -0.757 31.067 31.823 0.002 0.000 0.651 247 V HN 0.452 nan 8.190 nan 0.000 0.449 248 K N 0.428 120.814 120.400 -0.023 0.000 2.034 248 K HA -0.272 4.043 4.320 -0.008 0.000 0.214 248 K C 2.057 178.633 176.600 -0.039 0.000 1.051 248 K CA 2.244 58.514 56.287 -0.028 0.000 0.931 248 K CB -0.200 32.288 32.500 -0.021 0.000 0.715 248 K HN 0.462 nan 8.250 nan 0.000 0.446 249 N N 0.630 119.307 118.700 -0.039 0.000 2.142 249 N HA -0.127 4.608 4.740 -0.008 0.000 0.186 249 N C 1.860 177.343 175.510 -0.046 0.000 1.023 249 N CA 1.059 54.083 53.050 -0.043 0.000 0.852 249 N CB -0.241 38.217 38.487 -0.050 0.000 0.998 249 N HN 0.201 nan 8.380 nan 0.000 0.424 250 L N 0.625 121.817 121.223 -0.051 0.000 2.072 250 L HA -0.098 4.237 4.340 -0.008 0.000 0.205 250 L C 2.466 179.303 176.870 -0.055 0.000 1.079 250 L CA 1.457 56.266 54.840 -0.051 0.000 0.752 250 L CB -0.902 41.128 42.059 -0.049 0.000 0.906 250 L HN 0.324 nan 8.230 nan 0.000 0.436 251 T N -2.967 111.546 114.554 -0.068 0.000 2.737 251 T HA -0.185 4.160 4.350 -0.008 0.000 0.265 251 T C 2.093 176.705 174.700 -0.146 0.000 1.038 251 T CA 1.290 63.326 62.100 -0.108 0.000 1.144 251 T CB -0.762 68.042 68.868 -0.108 0.000 0.866 251 T HN 0.418 nan 8.240 nan 0.000 0.434 252 S N 1.925 117.554 115.700 -0.119 0.000 2.402 252 S HA -0.280 4.185 4.470 -0.008 0.000 0.233 252 S C 2.205 176.715 174.600 -0.151 0.000 1.030 252 S CA 1.357 59.477 58.200 -0.133 0.000 1.003 252 S CB -0.799 62.350 63.200 -0.085 0.000 0.813 252 S HN 0.701 nan 8.310 nan 0.000 0.477 253 Q N 0.581 120.335 119.800 -0.077 0.000 2.020 253 Q HA 0.103 4.438 4.340 -0.008 0.000 0.198 253 Q C 2.446 178.406 176.000 -0.067 0.000 0.974 253 Q CA 1.506 57.312 55.803 0.004 0.000 0.829 253 Q CB -0.336 28.488 28.738 0.144 0.000 0.894 253 Q HN 0.608 nan 8.270 nan 0.000 0.433 254 M N 0.264 119.821 119.600 -0.071 0.000 2.202 254 M HA -0.166 4.309 4.480 -0.008 0.000 0.262 254 M C 2.157 178.354 176.300 -0.172 0.000 1.063 254 M CA 1.020 56.269 55.300 -0.085 0.000 1.097 254 M CB -0.271 32.275 32.600 -0.090 0.000 1.382 254 M HN 0.056 nan 8.290 nan 0.000 0.413 255 V N 0.249 119.997 119.914 -0.277 0.000 2.427 255 V HA -0.210 3.905 4.120 -0.008 0.000 0.248 255 V C 1.948 177.884 176.094 -0.264 0.000 1.051 255 V CA 1.803 63.891 62.300 -0.352 0.000 1.048 255 V CB -0.602 30.955 31.823 -0.443 0.000 0.666 255 V HN 0.497 nan 8.190 nan 0.000 0.456 256 E N -1.304 118.664 120.200 -0.387 0.000 2.127 256 E HA -0.031 4.314 4.350 -0.008 0.000 0.191 256 E C 1.871 178.169 176.600 -0.503 0.000 0.964 256 E CA 0.932 57.001 56.400 -0.551 0.000 0.832 256 E CB 0.041 29.164 29.700 -0.963 0.000 0.790 256 E HN 0.717 nan 8.360 nan 0.000 0.465 257 Y N -1.024 119.252 120.300 -0.040 0.000 2.498 257 Y HA 0.336 4.884 4.550 -0.004 0.000 0.259 257 Y C 1.739 177.624 175.900 -0.025 0.000 1.086 257 Y CA 0.305 58.388 58.100 -0.029 0.000 1.287 257 Y CB 0.708 39.148 38.460 -0.032 0.000 1.146 257 Y HN 0.132 nan 8.280 nan 0.000 0.523 258 G N 0.345 109.185 108.800 0.067 0.000 2.199 258 G HA2 -0.231 3.724 3.960 -0.008 0.000 0.254 258 G HA3 -0.231 3.724 3.960 -0.008 0.000 0.254 258 G C 0.172 175.102 174.900 0.051 0.000 0.982 258 G CA 0.507 45.631 45.100 0.040 0.000 0.632 258 G HN 0.501 nan 8.290 nan 0.000 0.529 259 Q N -1.491 118.363 119.800 0.089 0.000 2.854 259 Q HA 0.719 5.054 4.340 -0.008 0.000 0.331 259 Q C -0.623 175.424 176.000 0.079 0.000 0.859 259 Q CA -0.621 55.218 55.803 0.060 0.000 0.787 259 Q CB 1.958 30.720 28.738 0.039 0.000 1.410 259 Q HN 1.110 nan 8.270 nan 0.000 0.510 260 V N -1.482 118.447 119.914 0.025 0.000 2.357 260 V HA 0.535 4.650 4.120 -0.008 0.000 0.284 260 V C -0.748 175.313 176.094 -0.055 0.000 1.018 260 V CA -0.873 61.427 62.300 0.000 0.000 0.841 260 V CB 0.987 32.789 31.823 -0.035 0.000 0.991 260 V HN 0.649 nan 8.190 nan 0.000 0.437 261 K N 4.541 124.874 120.400 -0.111 0.000 2.315 261 K HA 0.343 4.657 4.320 -0.008 0.000 0.291 261 K C 0.011 176.538 176.600 -0.121 0.000 1.074 261 K CA -0.137 56.057 56.287 -0.154 0.000 0.936 261 K CB 0.796 33.130 32.500 -0.277 0.000 1.049 261 K HN 0.684 nan 8.250 nan 0.000 0.471 262 R N 1.802 122.243 120.500 -0.098 0.000 2.265 262 R HA 0.218 4.553 4.340 -0.008 0.000 0.314 262 R C -0.155 176.095 176.300 -0.082 0.000 1.053 262 R CA -0.218 55.820 56.100 -0.102 0.000 0.931 262 R CB 0.945 31.192 30.300 -0.090 0.000 1.024 262 R HN 0.738 nan 8.270 nan 0.000 0.457 263 G N 2.443 111.190 108.800 -0.088 0.000 2.454 263 G HA2 0.391 4.346 3.960 -0.008 0.000 0.329 263 G HA3 0.391 4.346 3.960 -0.008 0.000 0.329 263 G C -1.198 173.670 174.900 -0.053 0.000 1.177 263 G CA -0.591 44.470 45.100 -0.066 0.000 0.951 263 G HN 0.707 nan 8.290 nan 0.000 0.485 264 E N 0.346 120.525 120.200 -0.035 0.000 2.343 264 E HA 0.433 4.778 4.350 -0.008 0.000 0.270 264 E C -0.448 176.138 176.600 -0.023 0.000 0.895 264 E CA -0.938 55.449 56.400 -0.022 0.000 0.767 264 E CB 1.792 31.491 29.700 -0.001 0.000 1.248 264 E HN 0.158 nan 8.360 nan 0.000 0.440 265 L N 1.716 122.926 121.223 -0.023 0.000 2.341 265 L HA 0.247 4.582 4.340 -0.008 0.000 0.214 265 L C 1.353 178.218 176.870 -0.010 0.000 1.115 265 L CA 1.369 56.197 54.840 -0.021 0.000 0.820 265 L CB -0.428 41.615 42.059 -0.026 0.000 0.944 265 L HN 1.018 nan 8.230 nan 0.000 0.452 266 G N 1.108 109.907 108.800 -0.000 0.000 2.326 266 G HA2 -0.220 3.735 3.960 -0.008 0.000 0.286 266 G HA3 -0.220 3.735 3.960 -0.008 0.000 0.286 266 G C -0.127 174.781 174.900 0.013 0.000 1.096 266 G CA 0.401 45.505 45.100 0.007 0.000 1.003 266 G HN 0.406 nan 8.290 nan 0.000 0.503 267 I N -2.557 118.032 120.570 0.031 0.000 2.647 267 I HA 0.886 5.051 4.170 -0.008 0.000 0.295 267 I C -0.093 176.082 176.117 0.097 0.000 1.078 267 I CA -1.909 59.417 61.300 0.044 0.000 1.048 267 I CB 1.685 39.709 38.000 0.040 0.000 1.239 267 I HN -0.017 nan 8.210 nan 0.000 0.421 268 M N 4.161 123.799 119.600 0.062 0.000 2.367 268 M HA 0.871 5.346 4.480 -0.008 0.000 0.339 268 M C 0.318 176.631 176.300 0.023 0.000 1.177 268 M CA -0.312 55.026 55.300 0.064 0.000 1.068 268 M CB 0.826 33.431 32.600 0.008 0.000 1.602 268 M HN 1.064 nan 8.290 nan 0.000 0.457 269 G N 0.326 109.069 108.800 -0.096 0.000 2.488 269 G HA2 0.586 4.541 3.960 -0.008 0.000 0.301 269 G HA3 0.586 4.541 3.960 -0.008 0.000 0.301 269 G C -1.749 172.596 174.900 -0.925 0.000 1.339 269 G CA -0.329 44.528 45.100 -0.405 0.000 0.803 269 G HN 0.761 nan 8.290 nan 0.000 0.482 270 T N -0.713 113.362 114.554 -0.799 0.000 2.792 270 T HA 0.496 4.841 4.350 -0.008 0.000 0.303 270 T C -1.446 173.070 174.700 -0.307 0.000 1.310 270 T CA -0.555 61.172 62.100 -0.622 0.000 1.007 270 T CB 1.723 70.451 68.868 -0.233 0.000 1.335 270 T HN 0.437 nan 8.240 nan 0.000 0.504 271 E N 1.786 121.900 120.200 -0.144 0.000 2.415 271 E HA 0.115 4.460 4.350 -0.008 0.000 0.263 271 E C -0.262 176.340 176.600 0.004 0.000 0.995 271 E CA -0.247 56.160 56.400 0.012 0.000 0.915 271 E CB 0.565 30.279 29.700 0.022 0.000 0.951 271 E HN 0.431 nan 8.360 nan 0.000 0.449 272 L N 5.016 126.270 121.223 0.052 0.000 2.334 272 L HA 0.107 4.442 4.340 -0.008 0.000 0.286 272 L C -0.260 176.602 176.870 -0.013 0.000 1.108 272 L CA -0.424 54.420 54.840 0.008 0.000 0.875 272 L CB -0.498 41.604 42.059 0.070 0.000 1.246 272 L HN 0.342 nan 8.230 nan 0.000 0.439 273 N N 1.487 120.157 118.700 -0.051 0.000 2.491 273 N HA 0.235 4.970 4.740 -0.008 0.000 0.279 273 N C 0.831 176.312 175.510 -0.048 0.000 1.236 273 N CA -0.090 52.937 53.050 -0.039 0.000 0.982 273 N CB 0.426 38.888 38.487 -0.041 0.000 1.194 273 N HN 0.341 nan 8.380 nan 0.000 0.582 274 S N -0.791 114.888 115.700 -0.034 0.000 2.368 274 S HA -0.179 4.286 4.470 -0.008 0.000 0.225 274 S C 1.183 175.755 174.600 -0.048 0.000 1.030 274 S CA 1.293 59.474 58.200 -0.033 0.000 0.999 274 S CB -0.507 62.680 63.200 -0.021 0.000 0.844 274 S HN 0.593 nan 8.310 nan 0.000 0.459 275 E N 0.689 120.857 120.200 -0.054 0.000 2.023 275 E HA -0.182 4.163 4.350 -0.008 0.000 0.196 275 E C 2.174 178.720 176.600 -0.091 0.000 1.003 275 E CA 1.520 57.882 56.400 -0.063 0.000 0.809 275 E CB -0.429 29.235 29.700 -0.060 0.000 0.755 275 E HN 0.482 nan 8.360 nan 0.000 0.449 276 L N 0.575 121.721 121.223 -0.128 0.000 2.131 276 L HA -0.183 4.152 4.340 -0.008 0.000 0.210 276 L C 2.349 179.102 176.870 -0.196 0.000 1.092 276 L CA 1.112 55.827 54.840 -0.209 0.000 0.759 276 L CB -0.198 41.677 42.059 -0.307 0.000 0.903 276 L HN 0.124 nan 8.230 nan 0.000 0.435 277 A N -0.137 122.606 122.820 -0.129 0.000 1.933 277 A HA -0.236 4.079 4.320 -0.008 0.000 0.218 277 A C 2.247 179.794 177.584 -0.062 0.000 1.175 277 A CA 1.807 53.795 52.037 -0.083 0.000 0.628 277 A CB -0.348 18.625 19.000 -0.045 0.000 0.814 277 A HN 0.438 nan 8.150 nan 0.000 0.444 278 K N -0.252 120.112 120.400 -0.059 0.000 2.026 278 K HA -0.078 4.237 4.320 -0.008 0.000 0.208 278 K C 2.346 178.918 176.600 -0.046 0.000 1.048 278 K CA 1.224 57.485 56.287 -0.043 0.000 0.929 278 K CB -0.353 32.123 32.500 -0.039 0.000 0.713 278 K HN 0.432 nan 8.250 nan 0.000 0.439 279 A N 1.047 123.827 122.820 -0.067 0.000 1.877 279 A HA -0.125 4.189 4.320 -0.008 0.000 0.216 279 A C 1.905 179.459 177.584 -0.050 0.000 1.186 279 A CA 1.389 53.389 52.037 -0.062 0.000 0.620 279 A CB -0.237 18.711 19.000 -0.086 0.000 0.822 279 A HN 0.150 nan 8.150 nan 0.000 0.443 280 M N -0.921 118.638 119.600 -0.069 0.000 2.568 280 M HA 0.132 4.607 4.480 -0.008 0.000 0.226 280 M C 1.169 177.471 176.300 0.003 0.000 1.148 280 M CA 0.883 56.169 55.300 -0.024 0.000 1.007 280 M CB -1.275 31.306 32.600 -0.033 0.000 1.651 280 M HN 0.646 nan 8.290 nan 0.000 0.488 281 K N 0.216 120.610 120.400 -0.009 0.000 3.148 281 K HA -0.078 4.237 4.320 -0.008 0.000 0.267 281 K C -0.350 176.256 176.600 0.010 0.000 0.996 281 K CA 0.949 57.236 56.287 0.000 0.000 0.737 281 K CB -3.163 29.342 32.500 0.007 0.000 1.308 281 K HN 0.285 nan 8.250 nan 0.000 0.470 282 V N 0.921 120.838 119.914 0.005 0.000 2.547 282 V HA 0.325 4.440 4.120 -0.008 0.000 0.299 282 V C 1.124 177.224 176.094 0.010 0.000 1.040 282 V CA -0.598 61.713 62.300 0.018 0.000 0.913 282 V CB 1.959 33.801 31.823 0.032 0.000 0.992 282 V HN 0.572 nan 8.190 nan 0.000 0.449 283 D N 2.304 122.714 120.400 0.017 0.000 2.085 283 D HA 0.019 4.654 4.640 -0.008 0.000 0.199 283 D C 1.196 177.504 176.300 0.013 0.000 0.981 283 D CA 1.462 55.470 54.000 0.013 0.000 0.834 283 D CB -0.158 40.651 40.800 0.015 0.000 0.992 283 D HN 0.721 nan 8.370 nan 0.000 0.457 284 A N 0.671 123.504 122.820 0.022 0.000 2.546 284 A HA -0.004 4.311 4.320 -0.008 0.000 0.243 284 A C 0.746 178.341 177.584 0.019 0.000 1.063 284 A CA 0.220 52.271 52.037 0.024 0.000 0.757 284 A CB 0.297 19.318 19.000 0.036 0.000 0.991 284 A HN 0.030 nan 8.150 nan 0.000 0.503 285 Q N 0.189 119.998 119.800 0.015 0.000 2.320 285 Q HA 0.249 4.584 4.340 -0.008 0.000 0.201 285 Q C 0.355 176.365 176.000 0.016 0.000 0.910 285 Q CA 0.676 56.483 55.803 0.008 0.000 0.946 285 Q CB 0.137 28.878 28.738 0.004 0.000 1.062 285 Q HN 0.694 nan 8.270 nan 0.000 0.503 286 R N -1.834 118.684 120.500 0.030 0.000 2.629 286 R HA 0.664 4.999 4.340 -0.008 0.000 0.266 286 R C -1.015 175.324 176.300 0.064 0.000 1.051 286 R CA 0.046 56.172 56.100 0.044 0.000 0.895 286 R CB 1.454 31.778 30.300 0.039 0.000 1.246 286 R HN 0.177 nan 8.270 nan 0.000 0.459 287 G N 0.662 109.516 108.800 0.090 0.000 2.357 287 G HA2 0.357 4.312 3.960 -0.008 0.000 0.289 287 G HA3 0.357 4.312 3.960 -0.008 0.000 0.289 287 G C -1.857 173.156 174.900 0.188 0.000 1.302 287 G CA -0.395 44.775 45.100 0.116 0.000 0.936 287 G HN 0.687 nan 8.290 nan 0.000 0.513 288 A N -0.305 122.651 122.820 0.226 0.000 2.249 288 A HA 0.709 5.024 4.320 -0.008 0.000 0.314 288 A C -0.736 177.046 177.584 0.330 0.000 1.290 288 A CA -0.378 51.898 52.037 0.398 0.000 0.893 288 A CB 0.357 19.601 19.000 0.406 0.000 1.165 288 A HN 1.704 nan 8.150 nan 0.000 0.530 289 F N 4.085 124.103 119.950 0.113 0.000 2.411 289 F HA 0.465 4.988 4.527 -0.007 0.000 0.355 289 F C -0.040 175.771 175.800 0.019 0.000 1.117 289 F CA -0.464 57.553 58.000 0.030 0.000 1.139 289 F CB 1.162 40.143 39.000 -0.033 0.000 1.120 289 F HN 0.300 nan 8.300 nan 0.000 0.493 290 V N 7.111 126.661 119.914 -0.607 0.000 2.387 290 V HA -0.011 4.104 4.120 -0.008 0.000 0.260 290 V C 0.976 176.647 176.094 -0.705 0.000 1.054 290 V CA 0.515 62.540 62.300 -0.459 0.000 0.967 290 V CB 0.373 32.028 31.823 -0.280 0.000 1.036 290 V HN 1.011 nan 8.190 nan 0.000 0.481 291 S N 4.254 119.723 115.700 -0.385 0.000 2.368 291 S HA -0.052 4.413 4.470 -0.008 0.000 0.224 291 S C 0.662 175.170 174.600 -0.153 0.000 1.029 291 S CA 1.409 59.477 58.200 -0.219 0.000 0.988 291 S CB 0.080 63.237 63.200 -0.071 0.000 0.838 291 S HN 0.955 nan 8.310 nan 0.000 0.462 292 Q N -0.486 119.244 119.800 -0.116 0.000 2.666 292 Q HA 0.514 4.849 4.340 -0.008 0.000 0.276 292 Q C -1.319 174.652 176.000 -0.048 0.000 0.952 292 Q CA -1.045 54.715 55.803 -0.073 0.000 0.850 292 Q CB 1.646 30.360 28.738 -0.041 0.000 1.512 292 Q HN 0.174 nan 8.270 nan 0.000 0.395 293 V N -0.327 119.564 119.914 -0.039 0.000 2.459 293 V HA 0.636 4.750 4.120 -0.008 0.000 0.295 293 V C -0.283 175.802 176.094 -0.016 0.000 1.029 293 V CA -0.915 61.371 62.300 -0.024 0.000 0.874 293 V CB 0.987 32.794 31.823 -0.027 0.000 0.985 293 V HN 0.793 nan 8.190 nan 0.000 0.438 294 L N 5.437 126.655 121.223 -0.008 0.000 2.426 294 L HA 0.393 4.728 4.340 -0.008 0.000 0.271 294 L C -2.067 174.798 176.870 -0.008 0.000 1.169 294 L CA -1.411 53.425 54.840 -0.006 0.000 0.836 294 L CB 0.370 42.428 42.059 -0.002 0.000 1.112 294 L HN 0.434 nan 8.230 nan 0.000 0.465 295 P HA 0.108 nan 4.420 nan 0.000 0.271 295 P C -0.333 176.962 177.300 -0.008 0.000 1.216 295 P CA -0.036 63.059 63.100 -0.009 0.000 0.776 295 P CB 0.398 32.094 31.700 -0.008 0.000 0.881 296 N N -1.509 117.186 118.700 -0.009 0.000 2.782 296 N HA -0.130 4.605 4.740 -0.008 0.000 0.251 296 N C -0.330 175.174 175.510 -0.010 0.000 1.101 296 N CA 1.258 54.303 53.050 -0.009 0.000 0.764 296 N CB -1.909 36.572 38.487 -0.009 0.000 1.122 296 N HN 0.595 nan 8.380 nan 0.000 0.561 297 S N -1.752 113.942 115.700 -0.011 0.000 2.608 297 S HA 0.607 5.072 4.470 -0.008 0.000 0.291 297 S C 1.597 176.189 174.600 -0.013 0.000 1.146 297 S CA 0.124 58.317 58.200 -0.011 0.000 1.043 297 S CB 2.169 65.364 63.200 -0.009 0.000 1.037 297 S HN 0.250 nan 8.310 nan 0.000 0.520 298 S N 2.340 118.031 115.700 -0.015 0.000 2.372 298 S HA -0.222 4.243 4.470 -0.008 0.000 0.227 298 S C 2.091 176.681 174.600 -0.016 0.000 1.044 298 S CA 1.227 59.417 58.200 -0.017 0.000 1.050 298 S CB -1.528 61.660 63.200 -0.020 0.000 0.901 298 S HN 1.250 nan 8.310 nan 0.000 0.447 299 A N 2.638 125.449 122.820 -0.016 0.000 1.883 299 A HA 0.148 4.463 4.320 -0.008 0.000 0.217 299 A C 2.632 180.207 177.584 -0.016 0.000 1.186 299 A CA 2.338 54.365 52.037 -0.016 0.000 0.624 299 A CB -1.669 17.322 19.000 -0.015 0.000 0.822 299 A HN 0.969 nan 8.150 nan 0.000 0.444 300 A N 0.067 122.879 122.820 -0.015 0.000 1.883 300 A HA -0.225 4.090 4.320 -0.008 0.000 0.217 300 A C 2.075 179.651 177.584 -0.013 0.000 1.186 300 A CA 1.985 54.014 52.037 -0.015 0.000 0.624 300 A CB -0.566 18.426 19.000 -0.013 0.000 0.822 300 A HN 0.596 nan 8.150 nan 0.000 0.444 301 K N -0.207 120.185 120.400 -0.013 0.000 2.209 301 K HA -0.037 4.278 4.320 -0.008 0.000 0.204 301 K C 2.071 178.664 176.600 -0.012 0.000 1.048 301 K CA 1.050 57.330 56.287 -0.012 0.000 0.940 301 K CB -0.306 32.187 32.500 -0.012 0.000 0.729 301 K HN 0.459 nan 8.250 nan 0.000 0.451 302 A N 0.649 123.461 122.820 -0.013 0.000 2.016 302 A HA 0.122 4.437 4.320 -0.008 0.000 0.217 302 A C 1.589 179.166 177.584 -0.011 0.000 1.162 302 A CA 1.183 53.213 52.037 -0.012 0.000 0.662 302 A CB -0.212 18.779 19.000 -0.014 0.000 0.812 302 A HN 0.423 nan 8.150 nan 0.000 0.450 303 G N -1.275 107.518 108.800 -0.012 0.000 2.141 303 G HA2 -0.132 3.823 3.960 -0.008 0.000 0.164 303 G HA3 -0.132 3.823 3.960 -0.008 0.000 0.164 303 G C -0.035 174.856 174.900 -0.014 0.000 1.009 303 G CA -0.083 45.010 45.100 -0.012 0.000 0.677 303 G HN 0.375 nan 8.290 nan 0.000 0.508 304 I N 1.109 121.668 120.570 -0.018 0.000 2.416 304 I HA 0.310 4.474 4.170 -0.008 0.000 0.288 304 I C 0.683 176.782 176.117 -0.030 0.000 1.051 304 I CA 0.113 61.400 61.300 -0.023 0.000 1.375 304 I CB 0.911 38.897 38.000 -0.024 0.000 1.407 304 I HN -0.022 nan 8.210 nan 0.000 0.516 305 K N 4.703 125.081 120.400 -0.036 0.000 2.208 305 K HA 0.703 5.018 4.320 -0.008 0.000 0.247 305 K C -0.278 176.277 176.600 -0.076 0.000 0.953 305 K CA -0.829 55.432 56.287 -0.044 0.000 0.837 305 K CB 1.992 34.474 32.500 -0.030 0.000 1.131 305 K HN 0.665 nan 8.250 nan 0.000 0.431 306 A N 0.245 123.012 122.820 -0.088 0.000 2.448 306 A HA 0.408 4.722 4.320 -0.008 0.000 0.239 306 A C 1.134 178.619 177.584 -0.164 0.000 1.080 306 A CA 0.968 52.912 52.037 -0.154 0.000 0.779 306 A CB -0.673 18.256 19.000 -0.119 0.000 1.026 306 A HN 0.948 nan 8.150 nan 0.000 0.499 307 G N 0.503 109.105 108.800 -0.330 0.000 2.179 307 G HA2 -0.199 3.756 3.960 -0.008 0.000 0.260 307 G HA3 -0.199 3.756 3.960 -0.008 0.000 0.260 307 G C -0.136 174.713 174.900 -0.086 0.000 0.977 307 G CA 0.567 45.567 45.100 -0.166 0.000 0.641 307 G HN 0.894 nan 8.290 nan 0.000 0.533 308 D N -0.404 119.890 120.400 -0.178 0.000 2.313 308 D HA 0.549 5.184 4.640 -0.008 0.000 0.247 308 D C 0.250 176.533 176.300 -0.028 0.000 1.094 308 D CA -0.073 53.890 54.000 -0.062 0.000 0.925 308 D CB 1.822 42.587 40.800 -0.057 0.000 1.188 308 D HN 0.137 nan 8.370 nan 0.000 0.430 309 V N 3.126 123.081 119.914 0.069 0.000 2.378 309 V HA 0.303 4.418 4.120 -0.008 0.000 0.288 309 V C 0.171 176.312 176.094 0.079 0.000 1.016 309 V CA -0.731 61.642 62.300 0.122 0.000 0.840 309 V CB 1.093 33.014 31.823 0.164 0.000 0.994 309 V HN 0.397 nan 8.190 nan 0.000 0.431 310 I N 4.728 125.347 120.570 0.081 0.000 2.441 310 I HA 0.245 4.410 4.170 -0.008 0.000 0.287 310 I C 1.391 177.544 176.117 0.059 0.000 1.049 310 I CA 0.184 61.517 61.300 0.056 0.000 1.381 310 I CB 1.530 39.557 38.000 0.045 0.000 1.409 310 I HN 0.809 nan 8.210 nan 0.000 0.523 311 T N -0.153 114.425 114.554 0.040 0.000 2.955 311 T HA 0.160 4.504 4.350 -0.008 0.000 0.251 311 T C 0.493 175.206 174.700 0.023 0.000 1.002 311 T CA 0.056 62.178 62.100 0.036 0.000 0.970 311 T CB 0.286 69.174 68.868 0.033 0.000 1.091 311 T HN 0.621 nan 8.240 nan 0.000 0.495 312 S N 0.761 116.470 115.700 0.014 0.000 2.588 312 S HA 0.765 5.230 4.470 -0.008 0.000 0.275 312 S C -1.749 172.849 174.600 -0.003 0.000 1.130 312 S CA -0.983 57.220 58.200 0.006 0.000 0.855 312 S CB 2.249 65.452 63.200 0.006 0.000 1.116 312 S HN 0.357 nan 8.310 nan 0.000 0.472 313 L N 2.280 123.498 121.223 -0.009 0.000 2.406 313 L HA 0.621 4.956 4.340 -0.008 0.000 0.270 313 L C -0.396 176.465 176.870 -0.015 0.000 0.982 313 L CA 0.225 55.055 54.840 -0.017 0.000 0.843 313 L CB 0.489 42.531 42.059 -0.028 0.000 1.225 313 L HN 0.866 nan 8.230 nan 0.000 0.412 314 N N 4.147 122.839 118.700 -0.014 0.000 2.735 314 N HA -0.207 4.528 4.740 -0.008 0.000 0.248 314 N C 0.982 176.488 175.510 -0.008 0.000 1.083 314 N CA 1.511 54.554 53.050 -0.012 0.000 0.703 314 N CB -1.213 37.265 38.487 -0.015 0.000 1.005 314 N HN 1.300 nan 8.380 nan 0.000 0.550 315 G N -2.359 106.438 108.800 -0.005 0.000 2.420 315 G HA2 -0.254 3.701 3.960 -0.008 0.000 0.221 315 G HA3 -0.254 3.701 3.960 -0.008 0.000 0.221 315 G C 0.261 175.161 174.900 -0.001 0.000 1.117 315 G CA 1.089 46.188 45.100 -0.002 0.000 0.657 315 G HN 1.060 nan 8.290 nan 0.000 0.512 316 K N 2.231 122.630 120.400 -0.003 0.000 2.412 316 K HA 0.636 4.951 4.320 -0.008 0.000 0.284 316 K C -1.608 174.992 176.600 0.001 0.000 1.046 316 K CA -0.467 55.819 56.287 -0.001 0.000 0.999 316 K CB -0.548 31.949 32.500 -0.004 0.000 0.941 316 K HN 0.419 nan 8.250 nan 0.000 0.474 317 P HA 0.089 nan 4.420 nan 0.000 0.269 317 P C -0.454 176.852 177.300 0.010 0.000 1.211 317 P CA -0.435 62.671 63.100 0.010 0.000 0.781 317 P CB 0.406 32.113 31.700 0.013 0.000 0.877 318 I N 1.375 121.954 120.570 0.016 0.000 2.354 318 I HA 0.137 4.302 4.170 -0.008 0.000 0.292 318 I C 1.308 177.442 176.117 0.028 0.000 0.989 318 I CA 0.149 61.459 61.300 0.017 0.000 1.188 318 I CB 1.052 39.062 38.000 0.018 0.000 1.342 318 I HN 0.345 nan 8.210 nan 0.000 0.457 319 S N 4.126 119.842 115.700 0.027 0.000 2.371 319 S HA 0.090 4.555 4.470 -0.008 0.000 0.224 319 S C 0.617 175.248 174.600 0.051 0.000 1.029 319 S CA 0.712 58.934 58.200 0.036 0.000 0.978 319 S CB -0.458 62.762 63.200 0.035 0.000 0.833 319 S HN 0.858 nan 8.310 nan 0.000 0.466 320 S N -1.297 114.437 115.700 0.057 0.000 2.611 320 S HA 0.525 4.990 4.470 -0.008 0.000 0.268 320 S C -0.033 174.639 174.600 0.119 0.000 1.156 320 S CA -0.534 57.724 58.200 0.097 0.000 0.817 320 S CB 0.030 63.285 63.200 0.092 0.000 1.122 320 S HN 0.117 nan 8.310 nan 0.000 0.466 321 F N 1.750 121.716 119.950 0.026 0.000 2.134 321 F HA 0.089 4.610 4.527 -0.009 0.000 0.299 321 F C 2.491 178.300 175.800 0.014 0.000 1.097 321 F CA 2.170 60.185 58.000 0.026 0.000 1.264 321 F CB -0.685 38.337 39.000 0.036 0.000 1.001 321 F HN 0.834 nan 8.300 nan 0.000 0.479 322 A N 0.173 123.099 122.820 0.176 0.000 1.972 322 A HA -0.050 4.265 4.320 -0.008 0.000 0.219 322 A C 2.363 179.928 177.584 -0.032 0.000 1.169 322 A CA 1.632 53.708 52.037 0.065 0.000 0.635 322 A CB -1.436 17.610 19.000 0.075 0.000 0.810 322 A HN 0.496 nan 8.150 nan 0.000 0.446 323 A N -0.313 122.493 122.820 -0.023 0.000 1.855 323 A HA 0.019 4.334 4.320 -0.008 0.000 0.215 323 A C 2.108 179.647 177.584 -0.075 0.000 1.191 323 A CA 1.607 53.619 52.037 -0.040 0.000 0.613 323 A CB -0.749 18.242 19.000 -0.014 0.000 0.829 323 A HN 0.746 nan 8.150 nan 0.000 0.442 324 L N 0.229 121.384 121.223 -0.114 0.000 2.043 324 L HA -0.206 4.129 4.340 -0.008 0.000 0.212 324 L C 2.455 179.212 176.870 -0.187 0.000 1.075 324 L CA 2.639 57.384 54.840 -0.158 0.000 0.752 324 L CB -0.660 41.272 42.059 -0.212 0.000 0.891 324 L HN 0.500 nan 8.230 nan 0.000 0.432 325 R N -0.662 119.679 120.500 -0.266 0.000 2.091 325 R HA -0.185 4.150 4.340 -0.008 0.000 0.238 325 R C 2.113 178.468 176.300 0.091 0.000 1.136 325 R CA 1.559 57.564 56.100 -0.158 0.000 0.959 325 R CB -0.413 29.770 30.300 -0.196 0.000 0.856 325 R HN 0.538 nan 8.270 nan 0.000 0.437 326 A N 0.688 123.555 122.820 0.077 0.000 1.929 326 A HA -0.136 4.179 4.320 -0.008 0.000 0.216 326 A C 2.028 179.597 177.584 -0.026 0.000 1.176 326 A CA 0.915 53.037 52.037 0.141 0.000 0.628 326 A CB -0.278 18.738 19.000 0.027 0.000 0.816 326 A HN 0.390 nan 8.150 nan 0.000 0.444 327 Q N 0.002 119.767 119.800 -0.058 0.000 1.921 327 Q HA -0.171 4.163 4.340 -0.008 0.000 0.208 327 Q C 2.406 178.339 176.000 -0.111 0.000 0.994 327 Q CA 2.300 58.055 55.803 -0.080 0.000 0.857 327 Q CB -1.311 27.385 28.738 -0.070 0.000 0.925 327 Q HN 0.771 nan 8.270 nan 0.000 0.421 328 V N -1.456 118.393 119.914 -0.108 0.000 2.720 328 V HA -0.020 4.095 4.120 -0.008 0.000 0.256 328 V C 2.078 178.065 176.094 -0.179 0.000 1.082 328 V CA 2.061 64.291 62.300 -0.118 0.000 1.101 328 V CB -1.506 30.260 31.823 -0.096 0.000 0.693 328 V HN 0.347 nan 8.190 nan 0.000 0.479 329 G N 0.967 109.611 108.800 -0.261 0.000 2.498 329 G HA2 -0.170 3.785 3.960 -0.008 0.000 0.219 329 G HA3 -0.170 3.785 3.960 -0.008 0.000 0.219 329 G C 1.521 176.040 174.900 -0.636 0.000 1.119 329 G CA 1.463 46.182 45.100 -0.634 0.000 0.766 329 G HN 0.750 nan 8.290 nan 0.000 0.552 330 T N -2.511 111.817 114.554 -0.377 0.000 3.023 330 T HA 0.437 4.782 4.350 -0.008 0.000 0.253 330 T C 0.961 175.564 174.700 -0.162 0.000 1.038 330 T CA -0.339 61.603 62.100 -0.262 0.000 0.962 330 T CB 0.024 68.780 68.868 -0.187 0.000 1.018 330 T HN 0.090 nan 8.240 nan 0.000 0.521 331 M N 2.415 121.927 119.600 -0.148 0.000 2.249 331 M HA 0.430 4.905 4.480 -0.008 0.000 0.351 331 M C -2.582 173.665 176.300 -0.088 0.000 1.180 331 M CA -2.270 52.973 55.300 -0.095 0.000 1.127 331 M CB 0.823 33.374 32.600 -0.081 0.000 1.546 331 M HN -0.127 nan 8.290 nan 0.000 0.461 332 P HA 0.126 nan 4.420 nan 0.000 0.272 332 P C -0.694 176.562 177.300 -0.074 0.000 1.230 332 P CA -0.524 62.542 63.100 -0.056 0.000 0.788 332 P CB 0.348 32.051 31.700 0.005 0.000 0.949 333 V N 1.638 121.491 119.914 -0.103 0.000 2.788 333 V HA 0.228 4.343 4.120 -0.008 0.000 0.307 333 V C 1.744 177.796 176.094 -0.070 0.000 1.069 333 V CA 1.885 64.130 62.300 -0.090 0.000 1.173 333 V CB -0.572 31.186 31.823 -0.109 0.000 0.925 333 V HN 1.043 nan 8.190 nan 0.000 0.492 334 G N 3.527 112.295 108.800 -0.053 0.000 2.176 334 G HA2 -0.258 3.697 3.960 -0.008 0.000 0.253 334 G HA3 -0.258 3.697 3.960 -0.008 0.000 0.253 334 G C 0.371 175.253 174.900 -0.030 0.000 0.979 334 G CA 0.147 45.223 45.100 -0.039 0.000 0.641 334 G HN 0.796 nan 8.290 nan 0.000 0.530 335 S N 0.688 116.368 115.700 -0.033 0.000 2.525 335 S HA 0.331 4.795 4.470 -0.008 0.000 0.285 335 S C 0.459 175.043 174.600 -0.027 0.000 1.283 335 S CA 0.348 58.531 58.200 -0.027 0.000 1.072 335 S CB 1.371 64.551 63.200 -0.034 0.000 0.867 335 S HN 0.539 nan 8.310 nan 0.000 0.492 336 K N 3.135 123.523 120.400 -0.021 0.000 2.234 336 K HA 0.468 4.783 4.320 -0.008 0.000 0.277 336 K C -0.731 175.857 176.600 -0.020 0.000 1.038 336 K CA -0.605 55.670 56.287 -0.019 0.000 0.888 336 K CB 0.175 32.666 32.500 -0.015 0.000 1.091 336 K HN 0.502 nan 8.250 nan 0.000 0.467 337 L N 0.754 121.963 121.223 -0.022 0.000 2.322 337 L HA 0.703 5.038 4.340 -0.008 0.000 0.252 337 L C -0.688 176.170 176.870 -0.019 0.000 1.055 337 L CA -0.763 54.063 54.840 -0.022 0.000 0.849 337 L CB 1.710 43.752 42.059 -0.029 0.000 1.446 337 L HN 0.589 nan 8.230 nan 0.000 0.416 338 T N -1.058 113.486 114.554 -0.018 0.000 2.886 338 T HA 0.798 5.143 4.350 -0.008 0.000 0.292 338 T C -0.714 173.977 174.700 -0.014 0.000 1.012 338 T CA -0.552 61.539 62.100 -0.014 0.000 0.982 338 T CB 1.117 69.979 68.868 -0.010 0.000 1.018 338 T HN 0.703 nan 8.240 nan 0.000 0.451 339 L N 2.005 123.221 121.223 -0.012 0.000 2.330 339 L HA 0.794 5.129 4.340 -0.008 0.000 0.271 339 L C 0.694 177.561 176.870 -0.004 0.000 1.013 339 L CA -1.205 53.629 54.840 -0.010 0.000 0.816 339 L CB 2.082 44.133 42.059 -0.013 0.000 1.287 339 L HN 1.013 nan 8.230 nan 0.000 0.435 340 G N 2.457 111.257 108.800 0.000 0.000 2.415 340 G HA2 0.589 4.544 3.960 -0.008 0.000 0.317 340 G HA3 0.589 4.544 3.960 -0.008 0.000 0.317 340 G C -0.944 173.963 174.900 0.012 0.000 1.152 340 G CA -0.223 44.881 45.100 0.006 0.000 0.956 340 G HN 0.159 nan 8.290 nan 0.000 0.458 341 L N 1.393 122.623 121.223 0.011 0.000 2.331 341 L HA 0.681 5.016 4.340 -0.008 0.000 0.268 341 L C -0.280 176.604 176.870 0.022 0.000 1.015 341 L CA -1.076 53.774 54.840 0.017 0.000 0.807 341 L CB 1.977 44.041 42.059 0.008 0.000 1.293 341 L HN 0.374 nan 8.230 nan 0.000 0.451 342 L N 1.971 123.213 121.223 0.032 0.000 2.471 342 L HA 0.520 4.855 4.340 -0.008 0.000 0.263 342 L C -0.869 176.026 176.870 0.042 0.000 0.985 342 L CA -0.276 54.587 54.840 0.037 0.000 0.868 342 L CB 0.599 42.685 42.059 0.046 0.000 1.203 342 L HN 0.689 nan 8.230 nan 0.000 0.429 343 R N 2.118 122.637 120.500 0.031 0.000 2.439 343 R HA 0.650 4.985 4.340 -0.008 0.000 0.310 343 R C -0.993 175.324 176.300 0.028 0.000 0.955 343 R CA -0.608 55.511 56.100 0.031 0.000 0.853 343 R CB 1.205 31.516 30.300 0.018 0.000 1.171 343 R HN 0.443 nan 8.270 nan 0.000 0.449 344 D N 2.727 123.147 120.400 0.035 0.000 2.723 344 D HA -0.167 4.468 4.640 -0.008 0.000 0.236 344 D C 0.833 177.147 176.300 0.023 0.000 1.138 344 D CA 1.878 55.894 54.000 0.028 0.000 0.676 344 D CB -1.191 39.622 40.800 0.021 0.000 1.069 344 D HN 1.172 nan 8.370 nan 0.000 0.430 345 G N -0.284 108.532 108.800 0.027 0.000 2.187 345 G HA2 -0.376 3.579 3.960 -0.008 0.000 0.261 345 G HA3 -0.376 3.579 3.960 -0.008 0.000 0.261 345 G C 0.204 175.115 174.900 0.018 0.000 1.000 345 G CA 0.954 46.067 45.100 0.022 0.000 0.718 345 G HN 0.491 nan 8.290 nan 0.000 0.519 346 K N 0.042 120.453 120.400 0.019 0.000 2.323 346 K HA 0.353 4.668 4.320 -0.008 0.000 0.259 346 K C -0.007 176.602 176.600 0.015 0.000 0.947 346 K CA -0.830 55.466 56.287 0.015 0.000 0.819 346 K CB 1.307 33.814 32.500 0.012 0.000 1.109 346 K HN 0.048 nan 8.250 nan 0.000 0.429 347 Q N 2.485 122.293 119.800 0.013 0.000 2.297 347 Q HA 0.187 4.522 4.340 -0.008 0.000 0.267 347 Q C -0.661 175.344 176.000 0.009 0.000 1.006 347 Q CA 0.085 55.895 55.803 0.012 0.000 0.896 347 Q CB 1.227 29.972 28.738 0.011 0.000 1.186 347 Q HN 0.345 nan 8.270 nan 0.000 0.392 348 V N 3.940 123.860 119.914 0.009 0.000 2.735 348 V HA 0.484 4.599 4.120 -0.008 0.000 0.310 348 V C -0.408 175.688 176.094 0.004 0.000 1.061 348 V CA -1.056 61.247 62.300 0.005 0.000 0.913 348 V CB 2.442 34.267 31.823 0.005 0.000 1.005 348 V HN 0.667 nan 8.190 nan 0.000 0.428 349 N N 1.343 120.044 118.700 0.001 0.000 2.269 349 N HA 0.784 5.519 4.740 -0.008 0.000 0.304 349 N C -1.340 174.169 175.510 -0.003 0.000 1.072 349 N CA -0.332 52.718 53.050 -0.001 0.000 0.802 349 N CB 2.446 40.933 38.487 -0.001 0.000 1.348 349 N HN 0.513 nan 8.380 nan 0.000 0.484 350 V N 1.618 121.529 119.914 -0.005 0.000 2.888 350 V HA 0.483 4.598 4.120 -0.008 0.000 0.309 350 V C -1.441 174.647 176.094 -0.009 0.000 1.114 350 V CA -0.779 61.517 62.300 -0.007 0.000 0.940 350 V CB 2.213 34.031 31.823 -0.009 0.000 1.021 350 V HN 0.570 nan 8.190 nan 0.000 0.426 351 N N 5.457 124.151 118.700 -0.010 0.000 2.425 351 N HA 0.638 5.372 4.740 -0.008 0.000 0.268 351 N C -0.917 174.584 175.510 -0.014 0.000 0.991 351 N CA -0.121 52.923 53.050 -0.011 0.000 0.931 351 N CB 1.821 40.302 38.487 -0.010 0.000 1.130 351 N HN 0.603 nan 8.380 nan 0.000 0.493 352 L N 0.552 121.765 121.223 -0.016 0.000 2.279 352 L HA 0.546 4.881 4.340 -0.008 0.000 0.262 352 L C -0.063 176.794 176.870 -0.021 0.000 1.019 352 L CA -0.668 54.161 54.840 -0.019 0.000 0.823 352 L CB 2.192 44.238 42.059 -0.022 0.000 1.358 352 L HN 0.439 nan 8.230 nan 0.000 0.432 353 E N 1.712 121.899 120.200 -0.023 0.000 2.317 353 E HA 0.328 4.673 4.350 -0.008 0.000 0.270 353 E C -1.326 175.257 176.600 -0.029 0.000 0.899 353 E CA -0.565 55.821 56.400 -0.025 0.000 0.814 353 E CB 1.368 31.055 29.700 -0.022 0.000 1.296 353 E HN 0.437 nan 8.360 nan 0.000 0.404 354 L N 3.050 124.252 121.223 -0.035 0.000 2.516 354 L HA 0.002 4.337 4.340 -0.008 0.000 0.288 354 L C 0.568 177.415 176.870 -0.039 0.000 1.246 354 L CA 0.788 55.604 54.840 -0.040 0.000 0.844 354 L CB 0.150 42.179 42.059 -0.051 0.000 1.106 354 L HN 0.593 nan 8.230 nan 0.000 0.509 355 Q N 1.132 120.909 119.800 -0.038 0.000 2.552 355 Q HA 0.377 4.712 4.340 -0.008 0.000 0.289 355 Q C -1.125 174.850 176.000 -0.040 0.000 1.097 355 Q CA -0.952 54.829 55.803 -0.036 0.000 0.812 355 Q CB 2.154 30.876 28.738 -0.028 0.000 1.460 355 Q HN 0.576 nan 8.270 nan 0.000 0.452 356 Q N -0.246 119.530 119.800 -0.040 0.000 2.249 356 Q HA 0.468 4.803 4.340 -0.008 0.000 0.226 356 Q C -0.144 175.840 176.000 -0.027 0.000 0.983 356 Q CA -0.654 55.125 55.803 -0.040 0.000 0.930 356 Q CB 0.885 29.596 28.738 -0.045 0.000 1.193 356 Q HN 0.638 nan 8.270 nan 0.000 0.508 369 N N -0.060 118.638 118.700 -0.004 0.000 2.516 369 N HA 0.773 5.508 4.740 -0.008 0.000 0.268 369 N C -0.717 174.791 175.510 -0.003 0.000 1.096 369 N CA -0.118 52.930 53.050 -0.003 0.000 0.954 369 N CB 1.642 40.128 38.487 -0.002 0.000 1.676 369 N HN 2.483 nan 8.380 nan 0.000 0.490 370 G N 0.289 109.087 108.800 -0.002 0.000 2.470 370 G HA2 0.673 4.628 3.960 -0.008 0.000 0.320 370 G HA3 0.673 4.628 3.960 -0.008 0.000 0.320 370 G C -1.232 173.668 174.900 0.000 0.000 1.245 370 G CA -0.249 44.849 45.100 -0.002 0.000 0.935 370 G HN 0.671 nan 8.290 nan 0.000 0.476 371 I N 1.207 121.778 120.570 0.001 0.000 2.447 371 I HA 0.542 4.707 4.170 -0.008 0.000 0.287 371 I C 0.660 176.780 176.117 0.004 0.000 1.023 371 I CA 0.189 61.491 61.300 0.003 0.000 1.083 371 I CB 1.733 39.735 38.000 0.004 0.000 1.245 371 I HN 0.981 nan 8.210 nan 0.000 0.434 372 E N 4.015 124.218 120.200 0.006 0.000 2.320 372 E HA -0.009 4.336 4.350 -0.008 0.000 0.234 372 E C 1.199 177.802 176.600 0.006 0.000 1.183 372 E CA 1.285 57.689 56.400 0.007 0.000 0.713 372 E CB -2.275 27.430 29.700 0.008 0.000 1.226 372 E HN 2.166 nan 8.360 nan 0.000 0.382 373 G N -3.105 105.697 108.800 0.004 0.000 2.148 373 G HA2 0.220 4.175 3.960 -0.008 0.000 0.254 373 G HA3 0.220 4.175 3.960 -0.008 0.000 0.254 373 G C 0.522 175.423 174.900 0.002 0.000 0.981 373 G CA 1.254 46.356 45.100 0.003 0.000 0.670 373 G HN 2.308 nan 8.290 nan 0.000 0.528 374 A N -0.036 122.785 122.820 0.001 0.000 2.330 374 A HA 0.752 5.067 4.320 -0.008 0.000 0.313 374 A C -0.196 177.387 177.584 -0.002 0.000 1.124 374 A CA -0.463 51.574 52.037 -0.001 0.000 0.774 374 A CB 1.004 20.004 19.000 -0.000 0.000 1.198 374 A HN 0.360 nan 8.150 nan 0.000 0.465 375 E N 2.402 122.600 120.200 -0.004 0.000 2.146 375 E HA 0.583 4.928 4.350 -0.008 0.000 0.282 375 E C -0.539 176.058 176.600 -0.006 0.000 0.989 375 E CA -0.006 56.391 56.400 -0.005 0.000 0.799 375 E CB 1.474 31.171 29.700 -0.006 0.000 1.088 375 E HN 0.727 nan 8.360 nan 0.000 0.397 376 M N 1.099 120.695 119.600 -0.006 0.000 2.791 376 M HA 0.524 4.999 4.480 -0.008 0.000 0.286 376 M C -0.278 176.018 176.300 -0.007 0.000 1.238 376 M CA -0.700 54.596 55.300 -0.007 0.000 0.762 376 M CB 2.251 34.846 32.600 -0.007 0.000 1.758 376 M HN 0.612 nan 8.290 nan 0.000 0.447 377 S N -0.993 114.702 115.700 -0.008 0.000 2.757 377 S HA 0.589 5.054 4.470 -0.008 0.000 0.285 377 S C -1.552 173.043 174.600 -0.008 0.000 1.196 377 S CA -1.128 57.068 58.200 -0.007 0.000 0.856 377 S CB 1.184 64.379 63.200 -0.007 0.000 1.212 377 S HN 0.634 nan 8.310 nan 0.000 0.516 378 N N 0.978 119.673 118.700 -0.007 0.000 2.495 378 N HA 0.434 5.169 4.740 -0.008 0.000 0.280 378 N C -0.974 174.531 175.510 -0.008 0.000 1.168 378 N CA -0.452 52.594 53.050 -0.007 0.000 0.978 378 N CB 1.036 39.519 38.487 -0.006 0.000 1.191 378 N HN 0.653 nan 8.380 nan 0.000 0.497 379 K N 0.319 120.714 120.400 -0.009 0.000 2.358 379 K HA 0.419 4.734 4.320 -0.008 0.000 0.260 379 K C 0.728 177.323 176.600 -0.008 0.000 0.956 379 K CA -0.403 55.879 56.287 -0.009 0.000 0.834 379 K CB 0.713 33.206 32.500 -0.011 0.000 1.102 379 K HN 0.636 nan 8.250 nan 0.000 0.431 380 G N 2.672 111.468 108.800 -0.007 0.000 2.690 380 G HA2 -0.399 3.556 3.960 -0.008 0.000 0.334 380 G HA3 -0.399 3.556 3.960 -0.008 0.000 0.334 380 G C -0.275 174.622 174.900 -0.006 0.000 1.250 380 G CA 0.787 45.884 45.100 -0.006 0.000 0.994 380 G HN 0.813 nan 8.290 nan 0.000 0.549 381 K N -0.218 120.179 120.400 -0.005 0.000 2.527 381 K HA 0.602 4.917 4.320 -0.008 0.000 0.240 381 K C 0.172 176.769 176.600 -0.005 0.000 0.989 381 K CA 0.632 56.916 56.287 -0.005 0.000 0.985 381 K CB 0.399 32.897 32.500 -0.004 0.000 1.221 381 K HN 1.184 nan 8.250 nan 0.000 0.458 382 D N 1.709 122.106 120.400 -0.005 0.000 2.723 382 D HA -0.127 4.508 4.640 -0.008 0.000 0.236 382 D C 0.350 176.646 176.300 -0.007 0.000 1.138 382 D CA 1.184 55.181 54.000 -0.005 0.000 0.676 382 D CB -0.492 40.306 40.800 -0.004 0.000 1.069 382 D HN 0.689 nan 8.370 nan 0.000 0.430 383 Q N -0.493 119.302 119.800 -0.009 0.000 2.189 383 Q HA 0.479 4.814 4.340 -0.008 0.000 0.221 383 Q C 1.228 177.219 176.000 -0.014 0.000 0.848 383 Q CA 0.541 56.338 55.803 -0.011 0.000 1.007 383 Q CB 0.852 29.584 28.738 -0.010 0.000 1.116 383 Q HN 0.537 nan 8.270 nan 0.000 0.481 384 G N -0.261 108.530 108.800 -0.014 0.000 2.645 384 G HA2 -0.196 3.759 3.960 -0.008 0.000 0.645 384 G HA3 -0.196 3.759 3.960 -0.008 0.000 0.645 384 G C -0.907 173.984 174.900 -0.016 0.000 1.304 384 G CA -0.744 44.346 45.100 -0.017 0.000 0.885 384 G HN 0.037 nan 8.290 nan 0.000 0.526 385 V N 0.814 120.717 119.914 -0.018 0.000 2.277 385 V HA 0.500 4.615 4.120 -0.008 0.000 0.269 385 V C 1.027 177.111 176.094 -0.017 0.000 1.036 385 V CA -0.137 62.154 62.300 -0.015 0.000 0.821 385 V CB 0.800 32.615 31.823 -0.013 0.000 1.052 385 V HN 1.206 nan 8.190 nan 0.000 0.462 386 V N 6.942 126.847 119.914 -0.015 0.000 2.686 386 V HA 0.348 4.463 4.120 -0.008 0.000 0.295 386 V C 0.193 176.279 176.094 -0.013 0.000 1.055 386 V CA 0.158 62.449 62.300 -0.016 0.000 1.050 386 V CB 1.880 33.695 31.823 -0.014 0.000 0.984 386 V HN 0.571 nan 8.190 nan 0.000 0.482 387 V N 7.846 127.752 119.914 -0.014 0.000 2.406 387 V HA 0.262 4.377 4.120 -0.008 0.000 0.272 387 V C 0.817 176.905 176.094 -0.010 0.000 1.043 387 V CA 0.068 62.361 62.300 -0.011 0.000 0.915 387 V CB 0.747 32.563 31.823 -0.011 0.000 0.988 387 V HN 1.048 nan 8.190 nan 0.000 0.466 388 N N 3.512 122.207 118.700 -0.008 0.000 2.182 388 N HA 0.021 4.756 4.740 -0.008 0.000 0.186 388 N C 0.444 175.950 175.510 -0.007 0.000 1.036 388 N CA 0.546 53.591 53.050 -0.008 0.000 0.850 388 N CB 0.116 38.598 38.487 -0.007 0.000 1.010 388 N HN 0.588 nan 8.380 nan 0.000 0.432 389 N N -0.296 118.400 118.700 -0.006 0.000 2.367 389 N HA 0.265 5.000 4.740 -0.008 0.000 0.278 389 N C -1.732 173.775 175.510 -0.005 0.000 1.117 389 N CA -0.535 52.511 53.050 -0.005 0.000 0.867 389 N CB 1.946 40.430 38.487 -0.005 0.000 1.649 389 N HN -0.065 nan 8.380 nan 0.000 0.479 390 V N -1.784 118.128 119.914 -0.004 0.000 2.881 390 V HA 0.984 5.099 4.120 -0.008 0.000 0.316 390 V C 0.349 176.442 176.094 -0.002 0.000 1.070 390 V CA -1.019 61.280 62.300 -0.003 0.000 0.976 390 V CB 0.794 32.616 31.823 -0.002 0.000 1.038 390 V HN 0.750 nan 8.190 nan 0.000 0.446 391 K N -0.081 120.319 120.400 -0.001 0.000 2.182 391 K HA 0.641 4.956 4.320 -0.008 0.000 0.262 391 K C 0.868 177.469 176.600 0.001 0.000 0.957 391 K CA -0.063 56.224 56.287 0.000 0.000 0.842 391 K CB 1.024 33.525 32.500 0.001 0.000 1.099 391 K HN 1.145 nan 8.250 nan 0.000 0.438 392 T N -1.396 113.158 114.554 0.001 0.000 2.732 392 T HA -0.028 4.317 4.350 -0.008 0.000 0.261 392 T C 2.131 176.833 174.700 0.003 0.000 1.040 392 T CA 1.630 63.731 62.100 0.002 0.000 1.145 392 T CB -0.306 68.563 68.868 0.001 0.000 0.866 392 T HN 0.792 nan 8.240 nan 0.000 0.427 393 G N 1.899 110.700 108.800 0.003 0.000 2.559 393 G HA2 0.267 4.222 3.960 -0.008 0.000 0.216 393 G HA3 0.267 4.222 3.960 -0.008 0.000 0.216 393 G C 0.860 175.763 174.900 0.005 0.000 1.126 393 G CA 0.950 46.052 45.100 0.004 0.000 0.778 393 G HN 0.950 nan 8.290 nan 0.000 0.543 394 T N 0.707 115.264 114.554 0.004 0.000 2.868 394 T HA 0.479 4.824 4.350 -0.008 0.000 0.292 394 T C -0.478 174.226 174.700 0.006 0.000 1.028 394 T CA -1.225 60.878 62.100 0.005 0.000 1.059 394 T CB 0.663 69.533 68.868 0.004 0.000 0.991 394 T HN -0.081 nan 8.240 nan 0.000 0.531 395 P HA 0.014 nan 4.420 nan 0.000 0.230 395 P C 1.452 178.757 177.300 0.008 0.000 1.158 395 P CA 1.013 64.118 63.100 0.008 0.000 0.769 395 P CB -0.038 31.668 31.700 0.009 0.000 0.807 396 A N 1.416 124.240 122.820 0.006 0.000 1.845 396 A HA -0.064 4.251 4.320 -0.008 0.000 0.215 396 A C 2.434 180.021 177.584 0.005 0.000 1.195 396 A CA 2.195 54.235 52.037 0.006 0.000 0.616 396 A CB -1.546 17.456 19.000 0.003 0.000 0.832 396 A HN 0.237 nan 8.150 nan 0.000 0.443 397 A N -1.754 121.069 122.820 0.005 0.000 2.168 397 A HA 0.255 4.569 4.320 -0.008 0.000 0.215 397 A C 2.161 179.749 177.584 0.006 0.000 1.152 397 A CA 1.746 53.785 52.037 0.004 0.000 0.716 397 A CB -0.816 18.186 19.000 0.003 0.000 0.794 397 A HN 0.835 nan 8.150 nan 0.000 0.465 398 Q N 0.044 119.848 119.800 0.007 0.000 2.435 398 Q HA 0.234 4.569 4.340 -0.008 0.000 0.207 398 Q C 1.694 177.700 176.000 0.010 0.000 0.956 398 Q CA 1.242 57.050 55.803 0.008 0.000 0.917 398 Q CB -1.012 27.731 28.738 0.008 0.000 0.997 398 Q HN 1.218 nan 8.270 nan 0.000 0.497 399 I N -6.317 114.260 120.570 0.011 0.000 4.018 399 I HA 0.660 4.824 4.170 -0.008 0.000 0.337 399 I C 1.399 177.525 176.117 0.015 0.000 1.327 399 I CA 0.700 62.008 61.300 0.014 0.000 1.100 399 I CB 0.876 38.886 38.000 0.016 0.000 1.025 399 I HN 0.234 nan 8.210 nan 0.000 0.396 400 G N 1.876 110.683 108.800 0.011 0.000 2.391 400 G HA2 -0.173 3.782 3.960 -0.008 0.000 0.204 400 G HA3 -0.173 3.782 3.960 -0.008 0.000 0.204 400 G C 0.141 175.044 174.900 0.006 0.000 1.012 400 G CA -0.180 44.926 45.100 0.010 0.000 0.651 400 G HN 0.246 nan 8.290 nan 0.000 0.494 401 L N 1.776 123.002 121.223 0.004 0.000 2.706 401 L HA 0.195 4.529 4.340 -0.008 0.000 0.282 401 L C 0.395 177.264 176.870 -0.001 0.000 1.219 401 L CA 0.607 55.447 54.840 -0.000 0.000 0.935 401 L CB 0.260 42.319 42.059 -0.000 0.000 1.204 401 L HN 0.153 nan 8.230 nan 0.000 0.491 402 K N 2.535 122.932 120.400 -0.004 0.000 2.433 402 K HA 0.528 4.843 4.320 -0.008 0.000 0.252 402 K C -0.224 176.372 176.600 -0.007 0.000 1.015 402 K CA -0.890 55.394 56.287 -0.004 0.000 0.860 402 K CB 1.172 33.670 32.500 -0.003 0.000 1.359 402 K HN 0.310 nan 8.250 nan 0.000 0.452 403 K N -0.040 120.356 120.400 -0.006 0.000 2.401 403 K HA 0.411 4.726 4.320 -0.008 0.000 0.278 403 K C 1.061 177.656 176.600 -0.009 0.000 1.018 403 K CA 0.660 56.942 56.287 -0.007 0.000 0.981 403 K CB -0.675 31.822 32.500 -0.006 0.000 0.933 403 K HN 0.877 nan 8.250 nan 0.000 0.477 404 G N 1.017 109.811 108.800 -0.010 0.000 2.232 404 G HA2 -0.176 3.779 3.960 -0.008 0.000 0.226 404 G HA3 -0.176 3.779 3.960 -0.008 0.000 0.226 404 G C -0.038 174.853 174.900 -0.015 0.000 0.996 404 G CA 0.094 45.187 45.100 -0.012 0.000 0.626 404 G HN 0.812 nan 8.290 nan 0.000 0.509 405 D N 0.263 120.653 120.400 -0.017 0.000 2.423 405 D HA 0.436 5.071 4.640 -0.008 0.000 0.238 405 D C 0.368 176.652 176.300 -0.027 0.000 1.142 405 D CA 0.427 54.413 54.000 -0.024 0.000 0.884 405 D CB 1.713 42.498 40.800 -0.025 0.000 1.199 405 D HN 0.287 nan 8.370 nan 0.000 0.438 406 V N 3.068 122.961 119.914 -0.036 0.000 2.398 406 V HA 0.206 4.321 4.120 -0.008 0.000 0.282 406 V C 0.356 176.420 176.094 -0.050 0.000 1.014 406 V CA -0.696 61.582 62.300 -0.036 0.000 0.838 406 V CB 0.946 32.750 31.823 -0.031 0.000 1.018 406 V HN 0.385 nan 8.190 nan 0.000 0.432 407 I N 5.530 126.072 120.570 -0.047 0.000 2.578 407 I HA 0.084 4.249 4.170 -0.008 0.000 0.286 407 I C 1.316 177.400 176.117 -0.056 0.000 1.126 407 I CA 0.452 61.717 61.300 -0.058 0.000 1.380 407 I CB 0.585 38.560 38.000 -0.042 0.000 1.408 407 I HN 0.604 nan 8.210 nan 0.000 0.532 408 I N 5.031 125.555 120.570 -0.076 0.000 2.480 408 I HA 0.120 4.285 4.170 -0.008 0.000 0.251 408 I C 1.259 177.348 176.117 -0.046 0.000 1.124 408 I CA 0.441 61.705 61.300 -0.060 0.000 1.444 408 I CB -0.116 37.841 38.000 -0.071 0.000 1.098 408 I HN 0.730 nan 8.210 nan 0.000 0.428 409 G N 0.098 108.863 108.800 -0.057 0.000 2.506 409 G HA2 0.709 4.664 3.960 -0.008 0.000 0.292 409 G HA3 0.709 4.664 3.960 -0.008 0.000 0.292 409 G C -2.100 172.793 174.900 -0.011 0.000 1.425 409 G CA 0.031 45.118 45.100 -0.022 0.000 0.788 409 G HN 0.161 nan 8.290 nan 0.000 0.490 410 A N -0.024 122.812 122.820 0.027 0.000 2.459 410 A HA 0.701 5.015 4.320 -0.008 0.000 0.296 410 A C -0.002 177.625 177.584 0.071 0.000 1.039 410 A CA -0.327 51.744 52.037 0.056 0.000 0.698 410 A CB 0.976 19.997 19.000 0.034 0.000 1.261 410 A HN 1.610 nan 8.150 nan 0.000 0.405 411 N N 1.605 120.368 118.700 0.104 0.000 2.740 411 N HA -0.154 4.581 4.740 -0.008 0.000 0.248 411 N C 0.052 175.599 175.510 0.062 0.000 1.062 411 N CA 1.483 54.577 53.050 0.073 0.000 0.704 411 N CB -0.892 37.623 38.487 0.046 0.000 0.968 411 N HN 0.791 nan 8.380 nan 0.000 0.547 412 Q N -3.399 116.453 119.800 0.087 0.000 2.494 412 Q HA -0.249 4.086 4.340 -0.008 0.000 0.266 412 Q C -0.706 175.322 176.000 0.046 0.000 1.053 412 Q CA 1.299 57.142 55.803 0.067 0.000 1.029 412 Q CB -1.774 26.989 28.738 0.042 0.000 1.423 412 Q HN 0.791 nan 8.270 nan 0.000 0.516 413 Q N -0.663 119.163 119.800 0.044 0.000 2.340 413 Q HA 0.721 5.056 4.340 -0.008 0.000 0.268 413 Q C -0.369 175.645 176.000 0.022 0.000 1.031 413 Q CA -0.117 55.703 55.803 0.028 0.000 0.804 413 Q CB 1.964 30.716 28.738 0.023 0.000 1.286 413 Q HN 0.298 nan 8.270 nan 0.000 0.448 414 A N 2.168 124.997 122.820 0.016 0.000 2.488 414 A HA 0.341 4.656 4.320 -0.008 0.000 0.249 414 A C -0.204 177.382 177.584 0.003 0.000 1.083 414 A CA -0.163 51.878 52.037 0.008 0.000 0.768 414 A CB 0.360 19.364 19.000 0.006 0.000 1.017 414 A HN 0.495 nan 8.150 nan 0.000 0.496 415 V N 4.545 124.457 119.914 -0.003 0.000 2.326 415 V HA 0.196 4.311 4.120 -0.008 0.000 0.281 415 V C 0.617 176.706 176.094 -0.009 0.000 1.015 415 V CA -0.317 61.980 62.300 -0.006 0.000 0.823 415 V CB 0.976 32.793 31.823 -0.010 0.000 1.009 415 V HN 1.075 nan 8.190 nan 0.000 0.436 416 K N 2.988 123.384 120.400 -0.006 0.000 2.284 416 K HA 0.183 4.498 4.320 -0.008 0.000 0.198 416 K C 0.387 176.983 176.600 -0.007 0.000 1.048 416 K CA 0.525 56.808 56.287 -0.006 0.000 0.987 416 K CB 0.249 32.747 32.500 -0.004 0.000 0.800 416 K HN 0.816 nan 8.250 nan 0.000 0.486 417 N N -1.350 117.347 118.700 -0.005 0.000 3.020 417 N HA 0.171 4.906 4.740 -0.008 0.000 0.248 417 N C 0.271 175.778 175.510 -0.004 0.000 1.480 417 N CA -0.760 52.287 53.050 -0.005 0.000 0.874 417 N CB 0.194 38.679 38.487 -0.003 0.000 1.433 417 N HN -0.225 nan 8.380 nan 0.000 0.530 418 I N -0.322 120.246 120.570 -0.003 0.000 2.567 418 I HA -0.166 3.999 4.170 -0.008 0.000 0.257 418 I C 2.032 178.149 176.117 -0.000 0.000 1.184 418 I CA 1.443 62.742 61.300 -0.002 0.000 1.451 418 I CB -0.558 37.441 38.000 -0.002 0.000 1.089 418 I HN 0.732 nan 8.210 nan 0.000 0.441 419 A N 0.780 123.600 122.820 -0.000 0.000 1.897 419 A HA -0.153 4.161 4.320 -0.008 0.000 0.215 419 A C 2.221 179.807 177.584 0.002 0.000 1.181 419 A CA 1.273 53.311 52.037 0.001 0.000 0.620 419 A CB -0.333 18.668 19.000 0.001 0.000 0.821 419 A HN 0.424 nan 8.150 nan 0.000 0.443 420 E N -0.701 119.500 120.200 0.002 0.000 2.158 420 E HA -0.082 4.263 4.350 -0.008 0.000 0.191 420 E C 1.899 178.501 176.600 0.004 0.000 0.982 420 E CA 0.798 57.200 56.400 0.003 0.000 0.823 420 E CB -0.178 29.523 29.700 0.002 0.000 0.766 420 E HN 0.498 nan 8.360 nan 0.000 0.468 421 L N 1.468 122.692 121.223 0.002 0.000 2.017 421 L HA -0.142 4.193 4.340 -0.008 0.000 0.208 421 L C 2.310 179.183 176.870 0.006 0.000 1.073 421 L CA 1.804 56.646 54.840 0.003 0.000 0.745 421 L CB -0.260 41.799 42.059 -0.000 0.000 0.894 421 L HN -0.124 nan 8.230 nan 0.000 0.432 422 R N -0.759 119.744 120.500 0.005 0.000 2.148 422 R HA -0.177 4.158 4.340 -0.008 0.000 0.227 422 R C 2.140 178.445 176.300 0.007 0.000 1.103 422 R CA 1.075 57.178 56.100 0.006 0.000 0.983 422 R CB -0.069 30.234 30.300 0.005 0.000 0.874 422 R HN 0.193 nan 8.270 nan 0.000 0.451 423 K N -0.354 120.050 120.400 0.007 0.000 2.288 423 K HA -0.016 4.299 4.320 -0.008 0.000 0.201 423 K C 1.458 178.064 176.600 0.009 0.000 1.048 423 K CA 0.813 57.105 56.287 0.007 0.000 0.956 423 K CB 0.217 32.721 32.500 0.006 0.000 0.746 423 K HN 0.016 nan 8.250 nan 0.000 0.461 424 V N 0.480 120.400 119.914 0.010 0.000 2.446 424 V HA -0.105 4.010 4.120 -0.008 0.000 0.244 424 V C 1.992 178.093 176.094 0.013 0.000 1.039 424 V CA 1.149 63.457 62.300 0.013 0.000 1.045 424 V CB -0.321 31.511 31.823 0.015 0.000 0.681 424 V HN 0.212 nan 8.190 nan 0.000 0.459 425 L N -0.070 121.160 121.223 0.012 0.000 2.201 425 L HA -0.131 4.204 4.340 -0.008 0.000 0.212 425 L C 2.154 179.030 176.870 0.011 0.000 1.105 425 L CA 1.118 55.965 54.840 0.012 0.000 0.775 425 L CB -0.727 41.338 42.059 0.011 0.000 0.913 425 L HN 0.320 nan 8.230 nan 0.000 0.440 426 D N -0.641 119.765 120.400 0.010 0.000 2.218 426 D HA -0.167 4.468 4.640 -0.008 0.000 0.204 426 D C 2.329 178.635 176.300 0.009 0.000 0.976 426 D CA 1.179 55.184 54.000 0.009 0.000 0.853 426 D CB 0.035 40.840 40.800 0.008 0.000 0.939 426 D HN 0.124 nan 8.370 nan 0.000 0.481 427 S N -0.046 115.660 115.700 0.010 0.000 2.481 427 S HA -0.103 4.362 4.470 -0.008 0.000 0.231 427 S C 0.347 174.953 174.600 0.010 0.000 0.996 427 S CA 0.169 58.375 58.200 0.010 0.000 0.942 427 S CB -0.262 62.945 63.200 0.011 0.000 0.768 427 S HN 0.129 nan 8.310 nan 0.000 0.520 428 K N 1.634 122.040 120.400 0.011 0.000 4.405 428 K HA -0.107 4.208 4.320 -0.008 0.000 0.287 428 K C -2.656 173.951 176.600 0.011 0.000 0.905 428 K CA 0.458 56.751 56.287 0.011 0.000 0.867 428 K CB -1.167 31.340 32.500 0.010 0.000 1.652 428 K HN 0.464 nan 8.250 nan 0.000 0.435 429 P HA 0.060 nan 4.420 nan 0.000 0.282 429 P C 0.732 178.039 177.300 0.012 0.000 1.249 429 P CA -0.374 62.734 63.100 0.012 0.000 0.806 429 P CB 1.504 33.213 31.700 0.015 0.000 0.984 430 S N 1.442 117.149 115.700 0.010 0.000 2.400 430 S HA -0.048 4.417 4.470 -0.008 0.000 0.232 430 S C 0.919 175.526 174.600 0.011 0.000 1.025 430 S CA 0.628 58.834 58.200 0.010 0.000 0.993 430 S CB -0.478 62.727 63.200 0.007 0.000 0.808 430 S HN 0.430 nan 8.310 nan 0.000 0.478 431 V N 0.894 120.816 119.914 0.012 0.000 2.760 431 V HA 0.693 4.808 4.120 -0.008 0.000 0.309 431 V C -1.605 174.502 176.094 0.022 0.000 1.077 431 V CA -1.204 61.105 62.300 0.015 0.000 0.910 431 V CB 1.943 33.772 31.823 0.011 0.000 1.008 431 V HN 0.432 nan 8.190 nan 0.000 0.424 432 L N 6.488 127.727 121.223 0.028 0.000 2.305 432 L HA 0.909 5.244 4.340 -0.008 0.000 0.284 432 L C 0.062 176.966 176.870 0.057 0.000 1.013 432 L CA -0.008 54.854 54.840 0.038 0.000 0.819 432 L CB 1.301 43.379 42.059 0.032 0.000 1.227 432 L HN 0.825 nan 8.230 nan 0.000 0.417 433 A N 6.836 129.705 122.820 0.082 0.000 2.277 433 A HA 0.624 4.939 4.320 -0.008 0.000 0.318 433 A C -0.887 176.817 177.584 0.200 0.000 1.339 433 A CA -0.486 51.643 52.037 0.153 0.000 0.875 433 A CB 0.031 19.112 19.000 0.136 0.000 1.158 433 A HN 0.704 nan 8.150 nan 0.000 0.514 434 L N 2.497 123.810 121.223 0.151 0.000 2.276 434 L HA 0.283 4.618 4.340 -0.008 0.000 0.286 434 L C 0.444 177.217 176.870 -0.162 0.000 1.061 434 L CA -0.685 54.172 54.840 0.028 0.000 0.807 434 L CB 1.050 43.108 42.059 -0.002 0.000 1.177 434 L HN 0.717 nan 8.230 nan 0.000 0.429 435 N N 5.323 123.829 118.700 -0.322 0.000 3.188 435 N HA 0.214 4.949 4.740 -0.008 0.000 0.279 435 N C -0.326 174.949 175.510 -0.393 0.000 1.213 435 N CA -0.377 52.225 53.050 -0.747 0.000 1.138 435 N CB 0.026 38.172 38.487 -0.568 0.000 1.417 435 N HN 0.557 nan 8.380 nan 0.000 0.526 436 I N -0.923 119.464 120.570 -0.305 0.000 3.244 436 I HA 0.436 4.601 4.170 -0.008 0.000 0.314 436 I C -0.507 175.520 176.117 -0.149 0.000 1.043 436 I CA -0.793 60.407 61.300 -0.167 0.000 1.099 436 I CB 1.139 39.078 38.000 -0.103 0.000 1.449 436 I HN 0.305 nan 8.210 nan 0.000 0.625 437 Q N 2.232 121.977 119.800 -0.091 0.000 2.269 437 Q HA 0.519 4.854 4.340 -0.008 0.000 0.263 437 Q C -1.600 174.375 176.000 -0.042 0.000 0.983 437 Q CA -0.855 54.908 55.803 -0.067 0.000 0.777 437 Q CB 1.813 30.515 28.738 -0.059 0.000 1.273 437 Q HN 0.651 nan 8.270 nan 0.000 0.440 438 R N 1.710 122.191 120.500 -0.033 0.000 2.294 438 R HA 0.599 4.934 4.340 -0.008 0.000 0.319 438 R C 0.621 176.911 176.300 -0.016 0.000 0.984 438 R CA 0.401 56.488 56.100 -0.021 0.000 0.861 438 R CB 1.593 31.884 30.300 -0.016 0.000 1.104 438 R HN 1.018 nan 8.270 nan 0.000 0.451 439 G N 2.940 111.732 108.800 -0.013 0.000 2.614 439 G HA2 -0.404 3.551 3.960 -0.008 0.000 0.303 439 G HA3 -0.404 3.551 3.960 -0.008 0.000 0.303 439 G C 0.250 175.143 174.900 -0.011 0.000 1.270 439 G CA 0.680 45.774 45.100 -0.010 0.000 0.988 439 G HN 0.812 nan 8.290 nan 0.000 0.551 440 D N 0.413 120.809 120.400 -0.008 0.000 2.336 440 D HA 0.342 4.977 4.640 -0.008 0.000 0.228 440 D C 0.897 177.194 176.300 -0.006 0.000 1.120 440 D CA 0.702 54.697 54.000 -0.007 0.000 0.839 440 D CB -0.009 40.789 40.800 -0.004 0.000 0.932 440 D HN 0.381 nan 8.370 nan 0.000 0.509 441 S N -0.782 114.913 115.700 -0.008 0.000 2.608 441 S HA 0.568 5.033 4.470 -0.008 0.000 0.291 441 S C -0.153 174.438 174.600 -0.015 0.000 1.146 441 S CA -0.596 57.601 58.200 -0.005 0.000 1.043 441 S CB 1.805 65.004 63.200 -0.001 0.000 1.037 441 S HN 0.096 nan 8.310 nan 0.000 0.520 442 T N 2.787 117.335 114.554 -0.010 0.000 2.786 442 T HA 0.599 4.944 4.350 -0.008 0.000 0.283 442 T C -0.115 174.575 174.700 -0.017 0.000 0.992 442 T CA -0.464 61.616 62.100 -0.034 0.000 0.954 442 T CB 0.082 68.933 68.868 -0.028 0.000 0.934 442 T HN 0.589 nan 8.240 nan 0.000 0.440 443 I N -0.028 120.504 120.570 -0.063 0.000 3.206 443 I HA 0.790 4.955 4.170 -0.008 0.000 0.313 443 I C -1.662 174.394 176.117 -0.103 0.000 1.103 443 I CA -1.442 59.856 61.300 -0.003 0.000 0.985 443 I CB 2.052 40.059 38.000 0.011 0.000 1.240 443 I HN 0.433 nan 8.210 nan 0.000 0.464 444 Y N 1.588 121.889 120.300 0.001 0.000 2.524 444 Y HA 0.744 5.290 4.550 -0.006 0.000 0.344 444 Y C -0.683 175.218 175.900 0.002 0.000 1.012 444 Y CA -0.646 57.455 58.100 0.002 0.000 1.068 444 Y CB 2.305 40.766 38.460 0.002 0.000 1.249 444 Y HN 0.351 nan 8.280 nan 0.000 0.468 445 L N 3.785 125.100 121.223 0.154 0.000 2.401 445 L HA 0.598 4.933 4.340 -0.008 0.000 0.266 445 L C -1.243 175.688 176.870 0.102 0.000 0.991 445 L CA -0.766 54.131 54.840 0.095 0.000 0.818 445 L CB 2.098 44.184 42.059 0.043 0.000 1.321 445 L HN 0.433 nan 8.230 nan 0.000 0.413 446 L N 2.800 124.066 121.223 0.071 0.000 2.330 446 L HA 0.687 5.022 4.340 -0.008 0.000 0.271 446 L C -0.536 176.357 176.870 0.038 0.000 1.013 446 L CA -0.505 54.368 54.840 0.056 0.000 0.816 446 L CB 2.111 44.195 42.059 0.041 0.000 1.287 446 L HN 0.550 nan 8.230 nan 0.000 0.435 447 M N 1.732 121.352 119.600 0.033 0.000 2.446 447 M HA 0.404 4.879 4.480 -0.008 0.000 0.294 447 M C -1.192 175.120 176.300 0.020 0.000 1.158 447 M CA -0.535 54.780 55.300 0.024 0.000 0.899 447 M CB 2.336 34.951 32.600 0.024 0.000 1.687 447 M HN 0.598 nan 8.290 nan 0.000 0.455 448 Q N 0.000 119.810 119.800 0.017 0.000 2.315 448 Q HA 0.000 4.335 4.340 -0.008 0.000 0.214 448 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 448 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 448 Q HN 0.000 nan 8.270 nan 0.000 0.481