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 1zch_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNEVIKSLTD HRSIRSYTDE PVAQEQLDQI IEAVQSAPSS INGQQVTVIT DATA SEQUENCE VQDKERKKKI SELAGGQPWI DQAPVFLLFC ADFNRAKIAL EDLHDFKMEI DATA SEQUENCE TNGLESVLVG AVDAGIALGT ATAAAESLGL GTVPIGAVRG NPQELIELLE DATA SEQUENCE LPKYVFPLSG LVIGHPADRS AKKPRLPQEA VNHQETYLNQ DELTSHIQAY DATA SEQUENCE DEQMSEYMNK RTNGKETRNW SQSIASYYER LYYPHIREML EKQGFKVEK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 N N 3.201 121.897 118.700 -0.007 0.000 2.347 2 N HA 0.210 4.929 4.740 -0.035 0.000 0.253 2 N C 0.325 175.833 175.510 -0.004 0.000 1.274 2 N CA -0.044 53.002 53.050 -0.005 0.000 0.941 2 N CB 0.494 38.977 38.487 -0.006 0.000 1.200 2 N HN 0.552 nan 8.380 nan 0.000 0.514 3 E N -0.355 119.844 120.200 -0.002 0.000 2.118 3 E HA -0.107 4.223 4.350 -0.035 0.000 0.195 3 E C 1.781 178.380 176.600 -0.000 0.000 0.992 3 E CA 0.870 57.270 56.400 -0.000 0.000 0.804 3 E CB -0.536 29.165 29.700 0.002 0.000 0.741 3 E HN 0.474 nan 8.360 nan 0.000 0.458 4 V N 1.863 121.776 119.914 -0.003 0.000 2.270 4 V HA -0.229 3.870 4.120 -0.035 0.000 0.245 4 V C 2.402 178.492 176.094 -0.006 0.000 1.043 4 V CA 1.266 63.564 62.300 -0.004 0.000 1.014 4 V CB -0.399 31.419 31.823 -0.007 0.000 0.645 4 V HN 0.191 nan 8.190 nan 0.000 0.447 5 I N 0.031 120.596 120.570 -0.008 0.000 2.226 5 I HA -0.211 3.938 4.170 -0.035 0.000 0.245 5 I C 2.423 178.536 176.117 -0.007 0.000 1.100 5 I CA 1.654 62.947 61.300 -0.011 0.000 1.374 5 I CB -1.226 36.766 38.000 -0.013 0.000 1.057 5 I HN 0.384 nan 8.210 nan 0.000 0.413 6 K N 0.303 120.700 120.400 -0.004 0.000 2.057 6 K HA -0.159 4.140 4.320 -0.035 0.000 0.207 6 K C 2.406 179.008 176.600 0.004 0.000 1.049 6 K CA 1.670 57.956 56.287 -0.001 0.000 0.931 6 K CB -0.195 32.305 32.500 -0.001 0.000 0.714 6 K HN 0.144 nan 8.250 nan 0.000 0.440 7 S N 1.047 116.751 115.700 0.007 0.000 2.355 7 S HA -0.050 4.399 4.470 -0.035 0.000 0.222 7 S C 1.940 176.555 174.600 0.024 0.000 1.031 7 S CA 0.832 59.041 58.200 0.015 0.000 0.993 7 S CB -0.168 63.041 63.200 0.014 0.000 0.859 7 S HN 0.175 nan 8.310 nan 0.000 0.453 8 L N 1.081 122.312 121.223 0.012 0.000 2.046 8 L HA -0.085 4.234 4.340 -0.035 0.000 0.208 8 L C 2.748 179.634 176.870 0.026 0.000 1.077 8 L CA 1.737 56.583 54.840 0.010 0.000 0.747 8 L CB -1.093 40.956 42.059 -0.015 0.000 0.896 8 L HN 0.506 nan 8.230 nan 0.000 0.432 9 T N -5.122 109.440 114.554 0.013 0.000 3.160 9 T HA -0.103 4.226 4.350 -0.035 0.000 0.257 9 T C 1.123 175.834 174.700 0.019 0.000 1.147 9 T CA 0.770 62.877 62.100 0.010 0.000 1.064 9 T CB -0.147 68.716 68.868 -0.008 0.000 0.949 9 T HN 0.145 nan 8.240 nan 0.000 0.526 10 D N 0.666 121.083 120.400 0.028 0.000 2.363 10 D HA 0.089 4.708 4.640 -0.035 0.000 0.214 10 D C 0.356 176.662 176.300 0.010 0.000 1.093 10 D CA -0.523 53.484 54.000 0.012 0.000 0.837 10 D CB -0.324 40.479 40.800 0.005 0.000 0.948 10 D HN 0.630 nan 8.370 nan 0.000 0.507 11 H N 1.120 120.173 119.070 -0.027 0.000 2.972 11 H HA 0.196 4.732 4.556 -0.033 0.000 0.343 11 H C 0.058 175.367 175.328 -0.031 0.000 1.054 11 H CA 0.325 56.356 56.048 -0.028 0.000 1.412 11 H CB 0.377 30.120 29.762 -0.032 0.000 1.385 11 H HN -0.081 nan 8.280 nan 0.000 0.600 12 R N 2.865 122.707 120.500 -1.097 0.000 2.579 12 R HA 0.254 4.573 4.340 -0.035 0.000 0.260 12 R C -1.615 174.274 176.300 -0.685 0.000 1.103 12 R CA -0.708 54.925 56.100 -0.779 0.000 0.942 12 R CB 0.266 30.379 30.300 -0.312 0.000 1.251 12 R HN 0.587 nan 8.270 nan 0.000 0.450 13 S N 2.982 118.442 115.700 -0.400 0.000 2.564 13 S HA 0.415 4.864 4.470 -0.035 0.000 0.278 13 S C 0.340 174.822 174.600 -0.197 0.000 1.333 13 S CA -0.401 57.696 58.200 -0.171 0.000 1.048 13 S CB 0.297 63.452 63.200 -0.075 0.000 0.900 13 S HN 0.380 nan 8.310 nan 0.000 0.505 14 I N 3.195 123.664 120.570 -0.168 0.000 2.404 14 I HA 0.396 4.545 4.170 -0.035 0.000 0.293 14 I C 0.897 176.788 176.117 -0.376 0.000 0.992 14 I CA -0.201 60.917 61.300 -0.302 0.000 1.149 14 I CB 1.519 39.297 38.000 -0.369 0.000 1.315 14 I HN 0.717 nan 8.210 nan 0.000 0.446 15 R N 2.357 122.585 120.500 -0.454 0.000 2.572 15 R HA 0.189 4.508 4.340 -0.035 0.000 0.370 15 R C 0.076 176.307 176.300 -0.116 0.000 1.005 15 R CA -0.040 55.808 56.100 -0.420 0.000 1.146 15 R CB 0.965 30.705 30.300 -0.933 0.000 1.390 15 R HN 0.530 nan 8.270 nan 0.000 0.553 16 S N 0.537 116.035 115.700 -0.338 0.000 2.756 16 S HA 0.523 4.972 4.470 -0.035 0.000 0.303 16 S C -1.402 172.998 174.600 -0.332 0.000 1.135 16 S CA -0.484 57.631 58.200 -0.141 0.000 1.066 16 S CB 0.473 63.616 63.200 -0.095 0.000 1.008 16 S HN 0.146 nan 8.310 nan 0.000 0.482 17 Y N 1.578 121.946 120.300 0.112 0.000 2.562 17 Y HA 0.528 5.057 4.550 -0.035 0.000 0.343 17 Y C 1.186 177.147 175.900 0.102 0.000 1.025 17 Y CA -0.745 57.419 58.100 0.107 0.000 1.082 17 Y CB 1.809 40.343 38.460 0.123 0.000 1.264 17 Y HN 0.682 nan 8.280 nan 0.000 0.478 18 T N -2.914 111.807 114.554 0.277 0.000 2.814 18 T HA 0.123 4.452 4.350 -0.035 0.000 0.284 18 T C 0.511 175.324 174.700 0.189 0.000 0.998 18 T CA -0.341 61.870 62.100 0.184 0.000 0.935 18 T CB 0.754 69.709 68.868 0.145 0.000 1.167 18 T HN 0.733 nan 8.240 nan 0.000 0.545 19 D N -1.389 119.088 120.400 0.128 0.000 2.340 19 D HA 0.029 4.648 4.640 -0.035 0.000 0.217 19 D C -0.051 176.312 176.300 0.106 0.000 1.081 19 D CA -0.264 53.801 54.000 0.108 0.000 0.842 19 D CB -0.321 40.523 40.800 0.074 0.000 0.934 19 D HN 0.722 nan 8.370 nan 0.000 0.511 20 E N 2.923 123.196 120.200 0.123 0.000 2.415 20 E HA 0.109 4.438 4.350 -0.035 0.000 0.263 20 E C -1.977 174.753 176.600 0.217 0.000 0.995 20 E CA -1.215 55.241 56.400 0.093 0.000 0.915 20 E CB 0.442 30.097 29.700 -0.075 0.000 0.951 20 E HN 0.286 nan 8.360 nan 0.000 0.449 21 P HA 0.034 nan 4.420 nan 0.000 0.274 21 P C -0.559 176.883 177.300 0.236 0.000 1.237 21 P CA -0.282 62.908 63.100 0.149 0.000 0.793 21 P CB 0.806 32.557 31.700 0.084 0.000 0.977 22 V N 1.733 121.732 119.914 0.141 0.000 2.350 22 V HA 0.353 4.452 4.120 -0.035 0.000 0.276 22 V C 0.887 177.031 176.094 0.084 0.000 1.028 22 V CA -0.771 61.591 62.300 0.104 0.000 0.860 22 V CB 0.525 32.341 31.823 -0.011 0.000 0.990 22 V HN 0.757 nan 8.190 nan 0.000 0.453 23 A N 3.695 126.576 122.820 0.102 0.000 2.540 23 A HA 0.143 4.443 4.320 -0.035 0.000 0.239 23 A C 1.323 178.930 177.584 0.038 0.000 1.061 23 A CA 0.132 52.208 52.037 0.065 0.000 0.758 23 A CB 0.217 19.257 19.000 0.067 0.000 0.991 23 A HN 0.926 nan 8.150 nan 0.000 0.502 24 Q N 1.391 121.207 119.800 0.028 0.000 2.135 24 Q HA -0.223 4.096 4.340 -0.035 0.000 0.204 24 Q C 1.732 177.740 176.000 0.013 0.000 0.981 24 Q CA 2.619 58.432 55.803 0.016 0.000 0.856 24 Q CB -0.256 28.490 28.738 0.012 0.000 0.902 24 Q HN 0.920 nan 8.270 nan 0.000 0.425 25 E N -0.648 119.562 120.200 0.018 0.000 2.118 25 E HA -0.248 4.081 4.350 -0.035 0.000 0.195 25 E C 1.944 178.554 176.600 0.016 0.000 0.992 25 E CA 1.303 57.712 56.400 0.016 0.000 0.804 25 E CB 0.019 29.730 29.700 0.019 0.000 0.741 25 E HN 0.578 nan 8.360 nan 0.000 0.458 26 Q N -0.014 119.799 119.800 0.021 0.000 2.083 26 Q HA -0.111 4.208 4.340 -0.035 0.000 0.198 26 Q C 2.450 178.455 176.000 0.008 0.000 0.969 26 Q CA 0.978 56.792 55.803 0.019 0.000 0.838 26 Q CB -0.002 28.752 28.738 0.025 0.000 0.900 26 Q HN 0.361 nan 8.270 nan 0.000 0.436 27 L N 0.927 122.152 121.223 0.004 0.000 2.083 27 L HA -0.221 4.098 4.340 -0.035 0.000 0.209 27 L C 1.803 178.669 176.870 -0.006 0.000 1.083 27 L CA 0.903 55.740 54.840 -0.005 0.000 0.752 27 L CB -0.445 41.609 42.059 -0.009 0.000 0.899 27 L HN 0.215 nan 8.230 nan 0.000 0.433 28 D N -0.211 120.188 120.400 -0.002 0.000 2.117 28 D HA -0.196 4.423 4.640 -0.035 0.000 0.197 28 D C 2.287 178.587 176.300 -0.001 0.000 0.987 28 D CA 1.157 55.154 54.000 -0.004 0.000 0.829 28 D CB -0.133 40.666 40.800 -0.001 0.000 0.961 28 D HN 0.428 nan 8.370 nan 0.000 0.460 29 Q N 0.049 119.852 119.800 0.004 0.000 2.084 29 Q HA -0.068 4.251 4.340 -0.035 0.000 0.202 29 Q C 2.503 178.508 176.000 0.008 0.000 0.978 29 Q CA 0.705 56.512 55.803 0.006 0.000 0.844 29 Q CB 0.018 28.762 28.738 0.010 0.000 0.898 29 Q HN 0.345 nan 8.270 nan 0.000 0.426 30 I N 0.495 121.071 120.570 0.010 0.000 2.226 30 I HA -0.268 3.881 4.170 -0.035 0.000 0.245 30 I C 2.029 178.159 176.117 0.022 0.000 1.100 30 I CA 0.779 62.091 61.300 0.019 0.000 1.374 30 I CB -0.232 37.781 38.000 0.021 0.000 1.057 30 I HN 0.240 nan 8.210 nan 0.000 0.413 31 I N 0.576 121.150 120.570 0.005 0.000 2.315 31 I HA -0.257 3.893 4.170 -0.035 0.000 0.248 31 I C 2.506 178.623 176.117 0.000 0.000 1.117 31 I CA 1.507 62.804 61.300 -0.004 0.000 1.404 31 I CB -1.214 36.771 38.000 -0.026 0.000 1.071 31 I HN 0.381 nan 8.210 nan 0.000 0.419 32 E N 1.017 121.217 120.200 -0.000 0.000 2.110 32 E HA -0.196 4.133 4.350 -0.035 0.000 0.193 32 E C 2.311 178.914 176.600 0.004 0.000 0.988 32 E CA 1.316 57.716 56.400 -0.001 0.000 0.804 32 E CB 0.134 29.834 29.700 -0.001 0.000 0.745 32 E HN 0.430 nan 8.360 nan 0.000 0.458 33 A N 0.428 123.254 122.820 0.009 0.000 1.902 33 A HA -0.142 4.157 4.320 -0.035 0.000 0.217 33 A C 2.398 179.991 177.584 0.015 0.000 1.181 33 A CA 1.403 53.446 52.037 0.010 0.000 0.623 33 A CB -0.702 18.305 19.000 0.012 0.000 0.818 33 A HN 0.213 nan 8.150 nan 0.000 0.443 34 V N 0.085 120.018 119.914 0.031 0.000 2.255 34 V HA -0.335 3.764 4.120 -0.035 0.000 0.247 34 V C 2.676 178.786 176.094 0.027 0.000 1.051 34 V CA 2.323 64.653 62.300 0.050 0.000 1.018 34 V CB -0.922 30.958 31.823 0.096 0.000 0.641 34 V HN 0.633 nan 8.190 nan 0.000 0.445 35 Q N -0.371 119.436 119.800 0.011 0.000 2.170 35 Q HA -0.168 4.152 4.340 -0.035 0.000 0.203 35 Q C 2.372 178.370 176.000 -0.004 0.000 0.976 35 Q CA 1.783 57.585 55.803 -0.002 0.000 0.858 35 Q CB -0.230 28.502 28.738 -0.010 0.000 0.907 35 Q HN 0.591 nan 8.270 nan 0.000 0.433 36 S N 0.538 116.237 115.700 -0.002 0.000 2.481 36 S HA 0.065 4.514 4.470 -0.035 0.000 0.231 36 S C 0.753 175.349 174.600 -0.006 0.000 0.996 36 S CA 0.193 58.390 58.200 -0.005 0.000 0.942 36 S CB 0.000 63.198 63.200 -0.004 0.000 0.768 36 S HN 0.382 nan 8.310 nan 0.000 0.520 37 A N 3.048 125.865 122.820 -0.004 0.000 2.346 37 A HA 0.473 4.772 4.320 -0.035 0.000 0.252 37 A C -1.877 175.701 177.584 -0.010 0.000 1.089 37 A CA -1.210 50.822 52.037 -0.008 0.000 0.797 37 A CB -0.343 18.653 19.000 -0.007 0.000 1.047 37 A HN 0.181 nan 8.150 nan 0.000 0.494 38 P HA 0.332 nan 4.420 nan 0.000 0.274 38 P C -0.582 176.710 177.300 -0.013 0.000 1.237 38 P CA -0.003 63.090 63.100 -0.012 0.000 0.793 38 P CB 1.103 32.796 31.700 -0.012 0.000 0.977 39 S N -0.958 114.733 115.700 -0.015 0.000 2.537 39 S HA 0.306 4.755 4.470 -0.035 0.000 0.270 39 S C -0.477 174.115 174.600 -0.013 0.000 1.142 39 S CA -0.839 57.350 58.200 -0.018 0.000 0.870 39 S CB 1.036 64.216 63.200 -0.032 0.000 1.112 39 S HN 0.420 nan 8.310 nan 0.000 0.466 40 S N 2.218 117.915 115.700 -0.004 0.000 2.544 40 S HA 0.186 4.635 4.470 -0.035 0.000 0.290 40 S C 1.380 175.981 174.600 0.002 0.000 1.276 40 S CA 0.237 58.443 58.200 0.010 0.000 1.075 40 S CB -1.330 61.892 63.200 0.037 0.000 0.849 40 S HN 1.975 nan 8.310 nan 0.000 0.494 41 I N 1.794 122.366 120.570 0.005 0.000 6.220 41 I HA -0.383 3.766 4.170 -0.035 0.000 0.127 41 I C 0.153 176.262 176.117 -0.014 0.000 1.787 41 I CA 1.113 62.412 61.300 -0.001 0.000 2.227 41 I CB -2.603 35.402 38.000 0.009 0.000 3.387 41 I HN 0.844 nan 8.210 nan 0.000 0.224 42 N N 0.855 119.544 118.700 -0.019 0.000 2.714 42 N HA -0.176 4.543 4.740 -0.035 0.000 0.250 42 N C 0.983 176.469 175.510 -0.040 0.000 1.117 42 N CA 1.468 54.502 53.050 -0.027 0.000 0.719 42 N CB -1.298 37.175 38.487 -0.023 0.000 1.081 42 N HN 0.865 nan 8.380 nan 0.000 0.557 43 G N -0.668 108.102 108.800 -0.051 0.000 2.534 43 G HA2 -0.119 3.820 3.960 -0.035 0.000 0.217 43 G HA3 -0.119 3.820 3.960 -0.035 0.000 0.217 43 G C 0.297 175.126 174.900 -0.118 0.000 1.128 43 G CA 0.679 45.727 45.100 -0.085 0.000 0.784 43 G HN 0.649 nan 8.290 nan 0.000 0.542 44 Q N -0.965 118.779 119.800 -0.094 0.000 2.439 44 Q HA -0.221 4.098 4.340 -0.035 0.000 0.325 44 Q C 0.165 176.078 176.000 -0.144 0.000 1.372 44 Q CA 0.193 55.941 55.803 -0.092 0.000 0.909 44 Q CB -1.183 27.513 28.738 -0.069 0.000 1.167 44 Q HN 0.471 nan 8.270 nan 0.000 0.418 45 Q N 0.071 119.750 119.800 -0.201 0.000 2.292 45 Q HA 0.277 4.597 4.340 -0.035 0.000 0.235 45 Q C -0.255 175.624 176.000 -0.202 0.000 0.910 45 Q CA 0.231 55.838 55.803 -0.327 0.000 0.952 45 Q CB 0.817 29.242 28.738 -0.522 0.000 1.089 45 Q HN 0.347 nan 8.270 nan 0.000 0.431 46 V N -1.079 118.762 119.914 -0.122 0.000 2.888 46 V HA 0.614 4.713 4.120 -0.035 0.000 0.309 46 V C -1.007 175.047 176.094 -0.066 0.000 1.114 46 V CA -0.390 61.870 62.300 -0.067 0.000 0.940 46 V CB 2.669 34.500 31.823 0.013 0.000 1.021 46 V HN 0.117 nan 8.190 nan 0.000 0.426 47 T N 5.064 119.573 114.554 -0.075 0.000 2.876 47 T HA 0.657 4.987 4.350 -0.035 0.000 0.289 47 T C -1.055 173.539 174.700 -0.176 0.000 1.014 47 T CA -0.366 61.675 62.100 -0.099 0.000 0.986 47 T CB 1.710 70.537 68.868 -0.069 0.000 1.021 47 T HN 0.604 nan 8.240 nan 0.000 0.458 48 V N 4.594 124.362 119.914 -0.242 0.000 2.409 48 V HA 0.464 4.563 4.120 -0.035 0.000 0.291 48 V C -0.464 175.470 176.094 -0.266 0.000 1.020 48 V CA -0.911 61.133 62.300 -0.428 0.000 0.848 48 V CB 1.384 32.868 31.823 -0.565 0.000 0.990 48 V HN 0.715 nan 8.190 nan 0.000 0.430 49 I N 3.730 124.164 120.570 -0.226 0.000 2.321 49 I HA 0.333 4.482 4.170 -0.035 0.000 0.291 49 I C 0.532 176.587 176.117 -0.104 0.000 0.998 49 I CA 0.055 61.290 61.300 -0.108 0.000 1.227 49 I CB 1.442 39.426 38.000 -0.026 0.000 1.368 49 I HN 0.505 nan 8.210 nan 0.000 0.466 50 T N 6.258 120.767 114.554 -0.074 0.000 2.744 50 T HA 0.453 4.782 4.350 -0.035 0.000 0.291 50 T C 0.116 174.827 174.700 0.018 0.000 0.957 50 T CA -0.337 61.735 62.100 -0.047 0.000 1.002 50 T CB 1.309 70.145 68.868 -0.053 0.000 0.919 50 T HN 0.255 nan 8.240 nan 0.000 0.468 51 V N 4.780 124.742 119.914 0.079 0.000 2.409 51 V HA 0.327 4.427 4.120 -0.035 0.000 0.291 51 V C 0.409 176.556 176.094 0.088 0.000 1.020 51 V CA -0.454 61.907 62.300 0.101 0.000 0.848 51 V CB 1.529 33.456 31.823 0.174 0.000 0.990 51 V HN 0.925 nan 8.190 nan 0.000 0.430 52 Q N 1.282 121.111 119.800 0.047 0.000 2.157 52 Q HA 0.158 4.478 4.340 -0.035 0.000 0.235 52 Q C 0.052 176.066 176.000 0.024 0.000 0.803 52 Q CA -0.296 55.529 55.803 0.037 0.000 0.967 52 Q CB 1.157 29.910 28.738 0.026 0.000 1.150 52 Q HN 0.875 nan 8.270 nan 0.000 0.482 53 D N 1.281 121.691 120.400 0.018 0.000 2.401 53 D HA -0.035 4.584 4.640 -0.035 0.000 0.254 53 D C 1.041 177.341 176.300 -0.000 0.000 1.192 53 D CA 0.202 54.206 54.000 0.007 0.000 0.885 53 D CB 1.001 41.803 40.800 0.003 0.000 1.147 53 D HN -0.187 nan 8.370 nan 0.000 0.478 54 K N 2.814 123.214 120.400 -0.001 0.000 2.020 54 K HA -0.204 4.096 4.320 -0.035 0.000 0.212 54 K C 1.445 178.033 176.600 -0.021 0.000 1.050 54 K CA 1.615 57.898 56.287 -0.007 0.000 0.929 54 K CB 0.036 32.535 32.500 -0.002 0.000 0.714 54 K HN 0.483 nan 8.250 nan 0.000 0.443 55 E N 0.022 120.211 120.200 -0.019 0.000 2.051 55 E HA -0.210 4.119 4.350 -0.035 0.000 0.192 55 E C 2.236 178.813 176.600 -0.039 0.000 0.991 55 E CA 1.191 57.575 56.400 -0.027 0.000 0.799 55 E CB -0.301 29.387 29.700 -0.020 0.000 0.748 55 E HN 0.374 nan 8.360 nan 0.000 0.449 56 R N 1.296 121.776 120.500 -0.035 0.000 2.081 56 R HA -0.124 4.195 4.340 -0.035 0.000 0.235 56 R C 2.327 178.578 176.300 -0.082 0.000 1.131 56 R CA 1.711 57.784 56.100 -0.045 0.000 0.960 56 R CB -0.049 30.236 30.300 -0.025 0.000 0.856 56 R HN -0.020 nan 8.270 nan 0.000 0.436 57 K N 0.679 121.033 120.400 -0.078 0.000 2.097 57 K HA -0.181 4.119 4.320 -0.035 0.000 0.206 57 K C 2.073 178.576 176.600 -0.163 0.000 1.049 57 K CA 1.585 57.792 56.287 -0.132 0.000 0.933 57 K CB 0.002 32.467 32.500 -0.058 0.000 0.717 57 K HN 0.051 nan 8.250 nan 0.000 0.442 58 K N 0.669 121.006 120.400 -0.105 0.000 2.057 58 K HA -0.208 4.091 4.320 -0.035 0.000 0.207 58 K C 2.049 178.579 176.600 -0.116 0.000 1.049 58 K CA 1.551 57.778 56.287 -0.101 0.000 0.931 58 K CB -0.025 32.435 32.500 -0.066 0.000 0.714 58 K HN -0.102 nan 8.250 nan 0.000 0.440 59 K N 1.403 121.740 120.400 -0.106 0.000 2.057 59 K HA -0.063 4.237 4.320 -0.035 0.000 0.207 59 K C 1.783 178.302 176.600 -0.135 0.000 1.049 59 K CA 1.393 57.621 56.287 -0.099 0.000 0.931 59 K CB -0.276 32.179 32.500 -0.075 0.000 0.714 59 K HN 0.236 nan 8.250 nan 0.000 0.440 60 I N 0.177 120.627 120.570 -0.200 0.000 2.226 60 I HA -0.288 3.861 4.170 -0.035 0.000 0.245 60 I C 2.385 178.331 176.117 -0.285 0.000 1.100 60 I CA 1.472 62.596 61.300 -0.294 0.000 1.374 60 I CB -0.505 37.155 38.000 -0.566 0.000 1.057 60 I HN 0.265 nan 8.210 nan 0.000 0.413 61 S N 0.585 116.118 115.700 -0.278 0.000 2.370 61 S HA -0.235 4.214 4.470 -0.035 0.000 0.226 61 S C 1.876 176.382 174.600 -0.156 0.000 1.033 61 S CA 1.742 59.809 58.200 -0.222 0.000 1.011 61 S CB -0.247 62.832 63.200 -0.201 0.000 0.852 61 S HN 0.460 nan 8.310 nan 0.000 0.457 62 E N 0.537 120.660 120.200 -0.129 0.000 2.072 62 E HA -0.069 4.260 4.350 -0.035 0.000 0.191 62 E C 2.111 178.668 176.600 -0.071 0.000 0.985 62 E CA 1.187 57.532 56.400 -0.091 0.000 0.801 62 E CB -0.282 29.372 29.700 -0.076 0.000 0.750 62 E HN 0.503 nan 8.360 nan 0.000 0.452 63 L N 0.427 121.604 121.223 -0.077 0.000 2.275 63 L HA -0.050 4.269 4.340 -0.035 0.000 0.215 63 L C 2.086 178.940 176.870 -0.027 0.000 1.119 63 L CA 0.502 55.311 54.840 -0.052 0.000 0.790 63 L CB -0.168 41.857 42.059 -0.057 0.000 0.919 63 L HN 0.080 nan 8.230 nan 0.000 0.443 64 A N -0.365 122.434 122.820 -0.035 0.000 2.370 64 A HA 0.415 4.714 4.320 -0.035 0.000 0.238 64 A C 1.528 179.130 177.584 0.031 0.000 1.289 64 A CA 0.547 52.596 52.037 0.021 0.000 0.885 64 A CB -0.437 18.576 19.000 0.022 0.000 0.961 64 A HN 0.479 nan 8.150 nan 0.000 0.499 65 G N -1.755 107.048 108.800 0.006 0.000 2.131 65 G HA2 0.200 4.139 3.960 -0.035 0.000 0.223 65 G HA3 0.200 4.139 3.960 -0.035 0.000 0.223 65 G C 1.173 176.043 174.900 -0.051 0.000 0.990 65 G CA 0.290 45.395 45.100 0.007 0.000 0.671 65 G HN 2.165 nan 8.290 nan 0.000 0.521 66 G N -0.720 108.024 108.800 -0.094 0.000 2.415 66 G HA2 -0.056 3.883 3.960 -0.035 0.000 0.283 66 G HA3 -0.056 3.883 3.960 -0.035 0.000 0.283 66 G C -0.078 174.668 174.900 -0.257 0.000 1.014 66 G CA 0.699 45.710 45.100 -0.148 0.000 1.323 66 G HN 1.196 nan 8.290 nan 0.000 0.502 67 Q N 1.570 121.141 119.800 -0.381 0.000 2.400 67 Q HA 0.264 4.583 4.340 -0.035 0.000 0.255 67 Q C -1.056 174.398 176.000 -0.910 0.000 1.008 67 Q CA -1.949 53.352 55.803 -0.837 0.000 0.841 67 Q CB 2.143 30.412 28.738 -0.781 0.000 1.220 67 Q HN 0.352 nan 8.270 nan 0.000 0.474 68 P HA -0.214 nan 4.420 nan 0.000 0.217 68 P C 0.499 177.711 177.300 -0.147 0.000 1.148 68 P CA 1.605 64.491 63.100 -0.356 0.000 0.834 68 P CB -0.065 31.527 31.700 -0.179 0.000 0.783 69 W N -0.299 121.082 121.300 0.135 0.000 2.465 69 W HA 0.069 4.706 4.660 -0.038 0.000 0.268 69 W C 2.104 178.707 176.519 0.141 0.000 1.242 69 W CA -0.035 57.437 57.345 0.212 0.000 1.248 69 W CB -1.875 27.771 29.460 0.309 0.000 1.118 69 W HN -0.155 nan 8.180 nan 0.000 0.587 70 I N 1.329 121.933 120.570 0.057 0.000 2.252 70 I HA -0.252 3.897 4.170 -0.035 0.000 0.245 70 I C 2.161 178.287 176.117 0.015 0.000 1.102 70 I CA 1.685 63.036 61.300 0.085 0.000 1.385 70 I CB -0.562 37.410 38.000 -0.046 0.000 1.064 70 I HN -0.002 nan 8.210 nan 0.000 0.414 71 D N 0.324 120.699 120.400 -0.041 0.000 2.117 71 D HA -0.232 4.387 4.640 -0.035 0.000 0.198 71 D C 2.032 178.346 176.300 0.023 0.000 0.982 71 D CA 1.200 55.182 54.000 -0.030 0.000 0.828 71 D CB -0.164 40.605 40.800 -0.052 0.000 0.967 71 D HN 0.457 nan 8.370 nan 0.000 0.464 72 Q N 0.823 120.667 119.800 0.073 0.000 2.046 72 Q HA -0.041 4.279 4.340 -0.035 0.000 0.200 72 Q C 0.619 176.679 176.000 0.100 0.000 0.975 72 Q CA 0.583 56.460 55.803 0.124 0.000 0.836 72 Q CB 0.076 28.950 28.738 0.226 0.000 0.896 72 Q HN 0.096 nan 8.270 nan 0.000 0.428 73 A N 1.426 124.259 122.820 0.022 0.000 2.407 73 A HA 0.149 4.448 4.320 -0.035 0.000 0.248 73 A C -1.750 175.801 177.584 -0.056 0.000 1.082 73 A CA -0.985 50.952 52.037 -0.167 0.000 0.785 73 A CB 0.049 18.709 19.000 -0.566 0.000 1.020 73 A HN 0.337 nan 8.150 nan 0.000 0.489 74 P HA 0.032 nan 4.420 nan 0.000 0.229 74 P C -0.069 177.235 177.300 0.008 0.000 1.160 74 P CA 0.811 63.915 63.100 0.006 0.000 0.777 74 P CB 0.127 31.847 31.700 0.034 0.000 0.814 75 V N 0.719 120.622 119.914 -0.017 0.000 2.638 75 V HA 0.440 4.539 4.120 -0.035 0.000 0.306 75 V C -0.987 175.149 176.094 0.070 0.000 1.052 75 V CA -0.709 61.600 62.300 0.015 0.000 0.885 75 V CB 2.256 34.064 31.823 -0.024 0.000 0.999 75 V HN -0.095 nan 8.190 nan 0.000 0.424 76 F N 5.627 125.559 119.950 -0.029 0.000 2.499 76 F HA 0.718 5.222 4.527 -0.037 0.000 0.333 76 F C -0.988 174.809 175.800 -0.004 0.000 1.138 76 F CA -0.557 57.442 58.000 -0.002 0.000 0.945 76 F CB 1.205 40.208 39.000 0.005 0.000 1.181 76 F HN 0.313 nan 8.300 nan 0.000 0.435 77 L N 6.786 127.662 121.223 -0.578 0.000 2.317 77 L HA 0.525 4.844 4.340 -0.035 0.000 0.281 77 L C -1.164 175.340 176.870 -0.610 0.000 1.024 77 L CA -1.224 53.350 54.840 -0.445 0.000 0.810 77 L CB 1.786 43.658 42.059 -0.312 0.000 1.240 77 L HN 0.538 nan 8.230 nan 0.000 0.427 78 L N 3.366 124.382 121.223 -0.346 0.000 2.298 78 L HA 0.506 4.825 4.340 -0.035 0.000 0.284 78 L C -1.065 175.680 176.870 -0.209 0.000 1.013 78 L CA 0.152 54.919 54.840 -0.121 0.000 0.824 78 L CB 0.892 43.031 42.059 0.133 0.000 1.221 78 L HN 0.206 nan 8.230 nan 0.000 0.418 79 F N 4.358 124.269 119.950 -0.065 0.000 2.411 79 F HA 0.467 4.971 4.527 -0.038 0.000 0.355 79 F C 0.257 176.028 175.800 -0.048 0.000 1.117 79 F CA -0.156 57.809 58.000 -0.058 0.000 1.139 79 F CB 0.830 39.792 39.000 -0.063 0.000 1.120 79 F HN 0.405 nan 8.300 nan 0.000 0.493 80 C N 2.591 121.906 119.300 0.026 0.000 2.507 80 C HA 0.817 5.256 4.460 -0.035 0.000 0.319 80 C C 0.361 175.245 174.990 -0.176 0.000 1.208 80 C CA -1.204 57.772 59.018 -0.068 0.000 1.619 80 C CB 0.963 28.675 27.740 -0.048 0.000 2.230 80 C HN 0.934 nan 8.230 nan 0.000 0.492 81 A N 1.762 124.303 122.820 -0.465 0.000 2.425 81 A HA 0.519 4.818 4.320 -0.035 0.000 0.249 81 A C -0.267 177.169 177.584 -0.247 0.000 1.084 81 A CA 0.398 52.144 52.037 -0.485 0.000 0.781 81 A CB 0.166 18.496 19.000 -1.116 0.000 1.019 81 A HN 0.888 nan 8.150 nan 0.000 0.490 82 D N 1.733 122.074 120.400 -0.099 0.000 2.575 82 D HA 0.430 5.049 4.640 -0.035 0.000 0.250 82 D C -1.236 175.025 176.300 -0.065 0.000 1.279 82 D CA -0.215 53.790 54.000 0.009 0.000 0.925 82 D CB 0.767 41.537 40.800 -0.050 0.000 1.261 82 D HN 0.317 nan 8.370 nan 0.000 0.567 83 F N 2.716 122.786 119.950 0.200 0.000 2.698 83 F HA 0.167 4.670 4.527 -0.040 0.000 0.304 83 F C 1.755 177.572 175.800 0.030 0.000 1.108 83 F CA -0.369 57.696 58.000 0.109 0.000 1.263 83 F CB 0.336 39.415 39.000 0.131 0.000 1.013 83 F HN 0.278 nan 8.300 nan 0.000 0.532 84 N N 0.786 119.616 118.700 0.217 0.000 2.207 84 N HA -0.084 4.636 4.740 -0.035 0.000 0.182 84 N C 1.914 177.468 175.510 0.074 0.000 1.020 84 N CA 1.397 54.558 53.050 0.184 0.000 0.858 84 N CB 0.105 38.703 38.487 0.185 0.000 0.991 84 N HN 0.092 nan 8.380 nan 0.000 0.427 85 R N -0.209 120.308 120.500 0.028 0.000 2.120 85 R HA 0.012 4.331 4.340 -0.035 0.000 0.234 85 R C 2.041 178.334 176.300 -0.011 0.000 1.123 85 R CA 1.182 57.280 56.100 -0.004 0.000 0.975 85 R CB -0.318 29.962 30.300 -0.033 0.000 0.866 85 R HN 0.286 nan 8.270 nan 0.000 0.446 86 A N 1.380 124.189 122.820 -0.019 0.000 1.930 86 A HA -0.175 4.124 4.320 -0.035 0.000 0.217 86 A C 2.045 179.624 177.584 -0.008 0.000 1.175 86 A CA 1.215 53.252 52.037 -0.001 0.000 0.627 86 A CB -0.312 18.725 19.000 0.061 0.000 0.815 86 A HN 0.193 nan 8.150 nan 0.000 0.443 87 K N -0.081 120.290 120.400 -0.048 0.000 2.026 87 K HA -0.125 4.174 4.320 -0.035 0.000 0.208 87 K C 1.834 178.430 176.600 -0.007 0.000 1.048 87 K CA 1.707 57.939 56.287 -0.092 0.000 0.929 87 K CB -0.335 32.100 32.500 -0.108 0.000 0.713 87 K HN 0.503 nan 8.250 nan 0.000 0.439 88 I N 1.076 121.654 120.570 0.014 0.000 2.179 88 I HA -0.279 3.870 4.170 -0.035 0.000 0.242 88 I C 2.553 178.674 176.117 0.007 0.000 1.088 88 I CA 1.250 62.559 61.300 0.014 0.000 1.357 88 I CB -0.409 37.598 38.000 0.011 0.000 1.051 88 I HN 0.267 nan 8.210 nan 0.000 0.409 89 A N 0.699 123.529 122.820 0.017 0.000 1.877 89 A HA -0.179 4.120 4.320 -0.035 0.000 0.216 89 A C 2.149 179.798 177.584 0.108 0.000 1.186 89 A CA 1.676 53.744 52.037 0.053 0.000 0.620 89 A CB -0.709 18.320 19.000 0.049 0.000 0.822 89 A HN 0.284 nan 8.150 nan 0.000 0.443 90 L N -0.513 120.755 121.223 0.076 0.000 2.034 90 L HA -0.071 4.249 4.340 -0.035 0.000 0.203 90 L C 2.536 179.488 176.870 0.136 0.000 1.074 90 L CA 2.069 56.974 54.840 0.109 0.000 0.748 90 L CB -0.737 41.384 42.059 0.102 0.000 0.905 90 L HN 0.449 nan 8.230 nan 0.000 0.439 91 E N -0.488 119.763 120.200 0.085 0.000 2.046 91 E HA -0.169 4.161 4.350 -0.035 0.000 0.190 91 E C 1.588 178.219 176.600 0.051 0.000 0.982 91 E CA 1.292 57.740 56.400 0.080 0.000 0.800 91 E CB -0.078 29.655 29.700 0.056 0.000 0.756 91 E HN 0.474 nan 8.360 nan 0.000 0.449 92 D N 0.452 120.863 120.400 0.018 0.000 2.183 92 D HA -0.023 4.597 4.640 -0.035 0.000 0.205 92 D C 1.978 178.233 176.300 -0.074 0.000 0.962 92 D CA 0.746 54.737 54.000 -0.014 0.000 0.849 92 D CB 0.120 40.913 40.800 -0.011 0.000 0.978 92 D HN 0.140 nan 8.370 nan 0.000 0.488 93 L N -0.377 120.761 121.223 -0.142 0.000 2.477 93 L HA 0.095 4.414 4.340 -0.035 0.000 0.220 93 L C 1.178 177.631 176.870 -0.694 0.000 1.106 93 L CA 0.627 55.239 54.840 -0.379 0.000 0.851 93 L CB 0.151 41.954 42.059 -0.428 0.000 0.994 93 L HN 0.094 nan 8.230 nan 0.000 0.462 94 H N -1.636 117.414 119.070 -0.032 0.000 3.367 94 H HA 0.074 4.609 4.556 -0.035 0.000 0.257 94 H C -0.284 175.115 175.328 0.118 0.000 1.201 94 H CA -0.184 55.829 56.048 -0.059 0.000 1.102 94 H CB 0.639 30.228 29.762 -0.288 0.000 1.656 94 H HN 0.076 nan 8.280 nan 0.000 0.662 95 D N 0.636 121.153 120.400 0.195 0.000 2.697 95 D HA -0.227 4.392 4.640 -0.035 0.000 0.235 95 D C -1.073 175.461 176.300 0.390 0.000 1.167 95 D CA 0.500 54.634 54.000 0.224 0.000 0.656 95 D CB -1.490 39.406 40.800 0.160 0.000 1.025 95 D HN 0.086 nan 8.370 nan 0.000 0.419 96 F N 0.384 120.365 119.950 0.051 0.000 2.538 96 F HA 0.475 4.980 4.527 -0.037 0.000 0.325 96 F C 0.841 176.649 175.800 0.015 0.000 1.066 96 F CA -1.088 56.932 58.000 0.034 0.000 0.946 96 F CB 1.502 40.526 39.000 0.040 0.000 1.199 96 F HN -0.177 nan 8.300 nan 0.000 0.473 97 K N 3.283 123.731 120.400 0.079 0.000 2.201 97 K HA 0.410 4.710 4.320 -0.035 0.000 0.278 97 K C -0.518 176.112 176.600 0.050 0.000 1.027 97 K CA -0.554 55.757 56.287 0.040 0.000 0.909 97 K CB 0.955 33.447 32.500 -0.015 0.000 1.062 97 K HN 0.776 nan 8.250 nan 0.000 0.465 98 M N 4.854 124.460 119.600 0.011 0.000 2.143 98 M HA 0.069 4.528 4.480 -0.035 0.000 0.348 98 M C 0.053 176.324 176.300 -0.048 0.000 1.375 98 M CA 0.234 55.517 55.300 -0.028 0.000 1.124 98 M CB 0.723 33.241 32.600 -0.137 0.000 1.669 98 M HN 0.681 nan 8.290 nan 0.000 0.469 99 E N 3.914 124.101 120.200 -0.022 0.000 2.447 99 E HA 0.007 4.337 4.350 -0.035 0.000 0.204 99 E C 1.373 177.949 176.600 -0.039 0.000 0.977 99 E CA 0.336 56.721 56.400 -0.026 0.000 0.950 99 E CB 0.092 29.787 29.700 -0.008 0.000 0.975 99 E HN 0.860 nan 8.360 nan 0.000 0.496 100 I N 2.228 122.772 120.570 -0.043 0.000 2.335 100 I HA -0.220 3.929 4.170 -0.035 0.000 0.251 100 I C 2.005 178.038 176.117 -0.139 0.000 1.129 100 I CA 1.658 62.922 61.300 -0.059 0.000 1.402 100 I CB -0.354 37.639 38.000 -0.011 0.000 1.069 100 I HN 0.020 nan 8.210 nan 0.000 0.424 101 T N -2.203 112.226 114.554 -0.208 0.000 3.163 101 T HA 0.025 4.354 4.350 -0.035 0.000 0.260 101 T C 1.288 175.954 174.700 -0.056 0.000 1.156 101 T CA 0.483 62.450 62.100 -0.223 0.000 1.072 101 T CB -0.665 67.968 68.868 -0.393 0.000 0.937 101 T HN 0.286 nan 8.240 nan 0.000 0.528 102 N N 1.430 120.109 118.700 -0.035 0.000 2.268 102 N HA 0.287 5.006 4.740 -0.035 0.000 0.204 102 N C 0.496 176.014 175.510 0.012 0.000 1.124 102 N CA 0.075 53.125 53.050 0.000 0.000 0.838 102 N CB 0.862 39.346 38.487 -0.005 0.000 0.994 102 N HN 0.661 nan 8.380 nan 0.000 0.489 103 G N -0.842 107.968 108.800 0.017 0.000 2.690 103 G HA2 0.397 4.337 3.960 -0.035 0.000 0.293 103 G HA3 0.397 4.337 3.960 -0.035 0.000 0.293 103 G C 0.511 175.429 174.900 0.031 0.000 1.399 103 G CA -0.613 44.498 45.100 0.019 0.000 0.890 103 G HN 0.051 nan 8.290 nan 0.000 0.485 104 L N 0.101 121.337 121.223 0.021 0.000 2.450 104 L HA -0.064 4.255 4.340 -0.035 0.000 0.224 104 L C 2.666 179.551 176.870 0.025 0.000 1.149 104 L CA 1.183 56.032 54.840 0.015 0.000 0.816 104 L CB -0.001 42.056 42.059 -0.003 0.000 0.932 104 L HN 0.743 nan 8.230 nan 0.000 0.449 105 E N 0.791 121.007 120.200 0.027 0.000 2.118 105 E HA -0.234 4.095 4.350 -0.035 0.000 0.195 105 E C 2.213 178.852 176.600 0.064 0.000 0.992 105 E CA 1.855 58.280 56.400 0.042 0.000 0.804 105 E CB -0.114 29.609 29.700 0.039 0.000 0.741 105 E HN 0.501 nan 8.360 nan 0.000 0.458 106 S N -0.730 114.978 115.700 0.014 0.000 2.382 106 S HA -0.135 4.314 4.470 -0.035 0.000 0.228 106 S C 2.160 176.811 174.600 0.085 0.000 1.027 106 S CA 1.216 59.360 58.200 -0.093 0.000 0.991 106 S CB -0.733 62.238 63.200 -0.381 0.000 0.823 106 S HN 0.139 nan 8.310 nan 0.000 0.469 107 V N 2.270 122.223 119.914 0.065 0.000 2.343 107 V HA -0.093 4.006 4.120 -0.035 0.000 0.247 107 V C 2.560 178.738 176.094 0.140 0.000 1.051 107 V CA 1.676 64.013 62.300 0.062 0.000 1.036 107 V CB -0.844 30.936 31.823 -0.070 0.000 0.654 107 V HN 0.469 nan 8.190 nan 0.000 0.451 108 L N -0.642 120.643 121.223 0.102 0.000 2.056 108 L HA -0.128 4.191 4.340 -0.035 0.000 0.207 108 L C 2.504 179.453 176.870 0.133 0.000 1.078 108 L CA 1.045 55.943 54.840 0.096 0.000 0.749 108 L CB -0.701 41.397 42.059 0.065 0.000 0.901 108 L HN 0.193 nan 8.230 nan 0.000 0.433 109 V N 0.451 120.478 119.914 0.189 0.000 2.287 109 V HA -0.245 3.855 4.120 -0.035 0.000 0.248 109 V C 2.638 178.862 176.094 0.216 0.000 1.053 109 V CA 2.171 64.605 62.300 0.224 0.000 1.027 109 V CB -1.264 30.778 31.823 0.365 0.000 0.646 109 V HN 0.577 nan 8.190 nan 0.000 0.447 110 G N -0.735 108.268 108.800 0.339 0.000 2.418 110 G HA2 -0.177 3.762 3.960 -0.035 0.000 0.217 110 G HA3 -0.177 3.762 3.960 -0.035 0.000 0.217 110 G C 1.759 176.703 174.900 0.074 0.000 1.158 110 G CA 1.012 46.235 45.100 0.205 0.000 0.771 110 G HN 0.616 nan 8.290 nan 0.000 0.545 111 A N 0.062 122.956 122.820 0.124 0.000 1.898 111 A HA 0.117 4.416 4.320 -0.035 0.000 0.216 111 A C 2.590 180.205 177.584 0.052 0.000 1.181 111 A CA 1.764 53.859 52.037 0.096 0.000 0.620 111 A CB -0.550 18.526 19.000 0.127 0.000 0.819 111 A HN 0.246 nan 8.150 nan 0.000 0.442 112 V N 0.371 120.318 119.914 0.054 0.000 2.358 112 V HA -0.210 3.890 4.120 -0.035 0.000 0.246 112 V C 2.180 178.280 176.094 0.011 0.000 1.047 112 V CA 2.265 64.582 62.300 0.028 0.000 1.035 112 V CB -0.810 31.033 31.823 0.033 0.000 0.658 112 V HN 0.461 nan 8.190 nan 0.000 0.452 113 D N 0.475 120.885 120.400 0.017 0.000 2.117 113 D HA -0.122 4.497 4.640 -0.035 0.000 0.197 113 D C 2.203 178.503 176.300 -0.001 0.000 0.987 113 D CA 1.643 55.642 54.000 -0.002 0.000 0.829 113 D CB -0.309 40.479 40.800 -0.020 0.000 0.961 113 D HN 0.412 nan 8.370 nan 0.000 0.460 114 A N 0.263 123.086 122.820 0.004 0.000 1.930 114 A HA 0.012 4.311 4.320 -0.035 0.000 0.217 114 A C 2.334 179.882 177.584 -0.060 0.000 1.175 114 A CA 1.962 54.012 52.037 0.021 0.000 0.627 114 A CB -0.974 18.042 19.000 0.026 0.000 0.815 114 A HN 0.308 nan 8.150 nan 0.000 0.443 115 G N -0.010 108.755 108.800 -0.059 0.000 2.402 115 G HA2 -0.157 3.783 3.960 -0.035 0.000 0.216 115 G HA3 -0.157 3.783 3.960 -0.035 0.000 0.216 115 G C 1.519 176.347 174.900 -0.120 0.000 1.162 115 G CA 1.042 46.082 45.100 -0.100 0.000 0.777 115 G HN 0.465 nan 8.290 nan 0.000 0.539 116 I N 1.354 121.880 120.570 -0.072 0.000 2.226 116 I HA -0.199 3.951 4.170 -0.035 0.000 0.245 116 I C 3.291 179.362 176.117 -0.076 0.000 1.100 116 I CA 0.997 62.259 61.300 -0.064 0.000 1.374 116 I CB -0.183 37.797 38.000 -0.033 0.000 1.057 116 I HN 0.252 nan 8.210 nan 0.000 0.413 117 A N 0.650 123.436 122.820 -0.055 0.000 1.877 117 A HA -0.226 4.073 4.320 -0.035 0.000 0.216 117 A C 2.256 179.717 177.584 -0.204 0.000 1.186 117 A CA 1.606 53.647 52.037 0.007 0.000 0.620 117 A CB -0.864 18.263 19.000 0.212 0.000 0.822 117 A HN 0.381 nan 8.150 nan 0.000 0.443 118 L N 0.099 120.966 121.223 -0.593 0.000 2.017 118 L HA -0.038 4.282 4.340 -0.035 0.000 0.208 118 L C 2.407 179.021 176.870 -0.427 0.000 1.073 118 L CA 2.419 56.696 54.840 -0.938 0.000 0.745 118 L CB -0.994 40.570 42.059 -0.826 0.000 0.894 118 L HN 0.305 nan 8.230 nan 0.000 0.432 119 G N -2.120 106.515 108.800 -0.275 0.000 2.422 119 G HA2 -0.225 3.714 3.960 -0.035 0.000 0.218 119 G HA3 -0.225 3.714 3.960 -0.035 0.000 0.218 119 G C 1.431 176.248 174.900 -0.138 0.000 1.146 119 G CA 1.134 46.119 45.100 -0.192 0.000 0.769 119 G HN 0.440 nan 8.290 nan 0.000 0.547 120 T N 1.528 116.019 114.554 -0.106 0.000 2.777 120 T HA 0.088 4.417 4.350 -0.035 0.000 0.266 120 T C 2.818 177.501 174.700 -0.029 0.000 1.040 120 T CA 1.328 63.397 62.100 -0.053 0.000 1.141 120 T CB -0.285 68.569 68.868 -0.023 0.000 0.868 120 T HN 0.353 nan 8.240 nan 0.000 0.444 121 A N 1.339 124.148 122.820 -0.019 0.000 1.898 121 A HA -0.104 4.196 4.320 -0.035 0.000 0.216 121 A C 2.547 180.134 177.584 0.004 0.000 1.181 121 A CA 1.954 54.018 52.037 0.045 0.000 0.620 121 A CB -1.238 17.880 19.000 0.196 0.000 0.819 121 A HN 0.446 nan 8.150 nan 0.000 0.442 122 T N 0.347 114.867 114.554 -0.057 0.000 2.708 122 T HA -0.062 4.267 4.350 -0.035 0.000 0.266 122 T C 2.248 176.937 174.700 -0.019 0.000 1.037 122 T CA 1.739 63.812 62.100 -0.045 0.000 1.146 122 T CB -0.490 68.305 68.868 -0.122 0.000 0.865 122 T HN 0.602 nan 8.240 nan 0.000 0.435 123 A N 1.432 124.227 122.820 -0.041 0.000 1.883 123 A HA 0.103 4.402 4.320 -0.035 0.000 0.217 123 A C 2.638 180.223 177.584 0.001 0.000 1.186 123 A CA 2.000 54.024 52.037 -0.021 0.000 0.624 123 A CB -1.172 17.806 19.000 -0.036 0.000 0.822 123 A HN 0.516 nan 8.150 nan 0.000 0.444 124 A N -0.161 122.661 122.820 0.002 0.000 1.858 124 A HA 0.157 4.456 4.320 -0.035 0.000 0.216 124 A C 2.559 180.153 177.584 0.017 0.000 1.190 124 A CA 2.289 54.333 52.037 0.011 0.000 0.617 124 A CB -1.191 17.818 19.000 0.014 0.000 0.827 124 A HN 1.111 nan 8.150 nan 0.000 0.443 125 A N -0.098 122.735 122.820 0.021 0.000 1.883 125 A HA -0.215 4.084 4.320 -0.035 0.000 0.217 125 A C 1.905 179.505 177.584 0.027 0.000 1.186 125 A CA 1.776 53.826 52.037 0.021 0.000 0.624 125 A CB -0.659 18.357 19.000 0.026 0.000 0.822 125 A HN 0.651 nan 8.150 nan 0.000 0.444 126 E N 0.207 120.431 120.200 0.040 0.000 2.204 126 E HA -0.133 4.197 4.350 -0.035 0.000 0.194 126 E C 2.207 178.829 176.600 0.036 0.000 0.989 126 E CA 1.178 57.607 56.400 0.048 0.000 0.824 126 E CB -0.197 29.551 29.700 0.079 0.000 0.756 126 E HN 0.805 nan 8.360 nan 0.000 0.477 127 S N 0.644 116.361 115.700 0.029 0.000 2.447 127 S HA -0.052 4.398 4.470 -0.035 0.000 0.233 127 S C 1.823 176.439 174.600 0.026 0.000 1.006 127 S CA 0.528 58.742 58.200 0.023 0.000 0.957 127 S CB -0.190 63.020 63.200 0.017 0.000 0.773 127 S HN 0.190 nan 8.310 nan 0.000 0.507 128 L N 0.758 121.998 121.223 0.028 0.000 2.591 128 L HA 0.356 4.675 4.340 -0.035 0.000 0.228 128 L C 1.860 178.758 176.870 0.047 0.000 1.133 128 L CA 0.377 55.237 54.840 0.034 0.000 0.880 128 L CB -0.403 41.672 42.059 0.028 0.000 1.033 128 L HN 0.595 nan 8.230 nan 0.000 0.450 129 G N 0.137 108.963 108.800 0.044 0.000 2.175 129 G HA2 -0.240 3.699 3.960 -0.035 0.000 0.244 129 G HA3 -0.240 3.699 3.960 -0.035 0.000 0.244 129 G C 0.156 175.091 174.900 0.059 0.000 0.982 129 G CA -0.321 44.815 45.100 0.059 0.000 0.641 129 G HN 0.184 nan 8.290 nan 0.000 0.527 130 L N 0.717 121.953 121.223 0.022 0.000 2.399 130 L HA 0.671 4.990 4.340 -0.035 0.000 0.266 130 L C 1.258 178.161 176.870 0.056 0.000 1.114 130 L CA -0.240 54.593 54.840 -0.011 0.000 0.804 130 L CB 1.166 43.185 42.059 -0.068 0.000 1.146 130 L HN 0.188 nan 8.230 nan 0.000 0.451 131 G N -0.111 108.769 108.800 0.133 0.000 2.410 131 G HA2 0.647 4.586 3.960 -0.035 0.000 0.330 131 G HA3 0.647 4.586 3.960 -0.035 0.000 0.330 131 G C -0.632 174.443 174.900 0.292 0.000 1.142 131 G CA -0.153 45.051 45.100 0.174 0.000 0.902 131 G HN 0.634 nan 8.290 nan 0.000 0.491 132 T N -2.711 111.977 114.554 0.224 0.000 2.843 132 T HA 0.694 5.023 4.350 -0.035 0.000 0.302 132 T C -1.438 173.378 174.700 0.193 0.000 1.232 132 T CA -0.916 61.314 62.100 0.217 0.000 1.009 132 T CB 1.968 70.912 68.868 0.127 0.000 1.254 132 T HN 1.457 nan 8.240 nan 0.000 0.504 133 V N 2.167 122.182 119.914 0.170 0.000 2.775 133 V HA 0.581 4.681 4.120 -0.035 0.000 0.295 133 V C -3.033 173.139 176.094 0.129 0.000 1.226 133 V CA -1.654 60.718 62.300 0.120 0.000 0.934 133 V CB 2.394 34.242 31.823 0.041 0.000 1.056 133 V HN 0.900 nan 8.190 nan 0.000 0.436 134 P HA 0.449 nan 4.420 nan 0.000 0.274 134 P C -1.006 176.394 177.300 0.167 0.000 1.246 134 P CA -0.275 62.873 63.100 0.079 0.000 0.795 134 P CB 0.493 32.205 31.700 0.019 0.000 1.006 135 I N 1.600 122.288 120.570 0.197 0.000 2.563 135 I HA 0.192 4.341 4.170 -0.035 0.000 0.276 135 I C 1.330 177.601 176.117 0.256 0.000 1.074 135 I CA -0.074 61.398 61.300 0.287 0.000 1.124 135 I CB 0.564 38.823 38.000 0.431 0.000 1.225 135 I HN 0.505 nan 8.210 nan 0.000 0.482 136 G N 3.834 112.769 108.800 0.225 0.000 2.572 136 G HA2 -0.046 3.893 3.960 -0.035 0.000 0.216 136 G HA3 -0.046 3.893 3.960 -0.035 0.000 0.216 136 G C 1.362 176.450 174.900 0.313 0.000 1.133 136 G CA 0.741 45.987 45.100 0.243 0.000 0.791 136 G HN 0.629 nan 8.290 nan 0.000 0.538 137 A N 0.820 123.821 122.820 0.301 0.000 2.225 137 A HA 0.114 4.413 4.320 -0.035 0.000 0.215 137 A C 2.497 180.215 177.584 0.223 0.000 1.164 137 A CA 1.491 53.721 52.037 0.321 0.000 0.710 137 A CB -0.482 18.672 19.000 0.256 0.000 0.780 137 A HN 0.809 nan 8.150 nan 0.000 0.473 138 V N -2.571 117.478 119.914 0.224 0.000 2.867 138 V HA -0.140 3.959 4.120 -0.035 0.000 0.260 138 V C 1.794 177.952 176.094 0.108 0.000 1.099 138 V CA 1.716 64.123 62.300 0.177 0.000 1.122 138 V CB -0.943 31.032 31.823 0.253 0.000 0.708 138 V HN 0.564 nan 8.190 nan 0.000 0.490 139 R N 0.911 121.467 120.500 0.094 0.000 2.313 139 R HA 0.192 4.512 4.340 -0.035 0.000 0.199 139 R C 2.217 178.292 176.300 -0.374 0.000 0.958 139 R CA 0.684 56.766 56.100 -0.029 0.000 1.047 139 R CB -0.179 30.170 30.300 0.082 0.000 0.955 139 R HN 0.637 nan 8.270 nan 0.000 0.481 140 G N 1.050 109.603 108.800 -0.411 0.000 2.408 140 G HA2 -0.130 3.809 3.960 -0.035 0.000 0.215 140 G HA3 -0.130 3.809 3.960 -0.035 0.000 0.215 140 G C 0.838 175.589 174.900 -0.249 0.000 1.156 140 G CA 0.285 45.083 45.100 -0.502 0.000 0.793 140 G HN 0.196 nan 8.290 nan 0.000 0.535 141 N N 0.458 119.076 118.700 -0.137 0.000 2.723 141 N HA 0.180 4.899 4.740 -0.035 0.000 0.290 141 N C -1.961 173.512 175.510 -0.061 0.000 1.882 141 N CA -0.936 52.037 53.050 -0.129 0.000 0.851 141 N CB 2.234 40.671 38.487 -0.082 0.000 1.234 141 N HN 0.164 nan 8.380 nan 0.000 0.491 142 P HA -0.202 nan 4.420 nan 0.000 0.215 142 P C 1.384 178.703 177.300 0.031 0.000 1.153 142 P CA 1.304 64.425 63.100 0.036 0.000 0.853 142 P CB 0.699 32.448 31.700 0.082 0.000 0.788 143 Q N 0.890 120.691 119.800 0.001 0.000 2.050 143 Q HA -0.192 4.127 4.340 -0.035 0.000 0.202 143 Q C 2.100 178.101 176.000 0.001 0.000 0.980 143 Q CA 1.967 57.773 55.803 0.004 0.000 0.840 143 Q CB -0.891 27.839 28.738 -0.015 0.000 0.898 143 Q HN 0.148 nan 8.270 nan 0.000 0.424 144 E N -0.142 120.048 120.200 -0.016 0.000 2.077 144 E HA -0.145 4.184 4.350 -0.035 0.000 0.193 144 E C 1.756 178.354 176.600 -0.004 0.000 0.989 144 E CA 1.100 57.490 56.400 -0.016 0.000 0.800 144 E CB -0.440 29.242 29.700 -0.030 0.000 0.746 144 E HN 0.323 nan 8.360 nan 0.000 0.452 145 L N 0.362 121.588 121.223 0.005 0.000 2.056 145 L HA -0.060 4.259 4.340 -0.035 0.000 0.207 145 L C 1.948 178.841 176.870 0.039 0.000 1.078 145 L CA 1.416 56.269 54.840 0.022 0.000 0.749 145 L CB -0.282 41.802 42.059 0.043 0.000 0.901 145 L HN 0.149 nan 8.230 nan 0.000 0.433 146 I N -0.589 120.010 120.570 0.049 0.000 2.208 146 I HA -0.282 3.868 4.170 -0.035 0.000 0.245 146 I C 2.465 178.606 176.117 0.040 0.000 1.097 146 I CA 1.443 62.779 61.300 0.060 0.000 1.363 146 I CB -0.184 37.858 38.000 0.070 0.000 1.051 146 I HN 0.327 nan 8.210 nan 0.000 0.413 147 E N 0.979 121.194 120.200 0.024 0.000 2.072 147 E HA -0.220 4.109 4.350 -0.035 0.000 0.191 147 E C 1.973 178.580 176.600 0.011 0.000 0.985 147 E CA 1.060 57.469 56.400 0.015 0.000 0.801 147 E CB -0.253 29.451 29.700 0.005 0.000 0.750 147 E HN 0.292 nan 8.360 nan 0.000 0.452 148 L N 0.038 121.265 121.223 0.008 0.000 2.046 148 L HA -0.054 4.265 4.340 -0.035 0.000 0.208 148 L C 1.709 178.585 176.870 0.010 0.000 1.077 148 L CA 1.713 56.554 54.840 0.002 0.000 0.747 148 L CB -0.175 41.879 42.059 -0.008 0.000 0.896 148 L HN 0.239 nan 8.230 nan 0.000 0.432 149 L N -0.861 120.375 121.223 0.022 0.000 2.628 149 L HA 0.150 4.469 4.340 -0.035 0.000 0.229 149 L C 0.381 177.267 176.870 0.028 0.000 1.137 149 L CA 0.015 54.872 54.840 0.028 0.000 0.909 149 L CB -0.367 41.718 42.059 0.044 0.000 1.137 149 L HN 0.289 nan 8.230 nan 0.000 0.470 150 E N 0.679 120.894 120.200 0.026 0.000 2.389 150 E HA -0.200 4.129 4.350 -0.035 0.000 0.243 150 E C -0.316 176.306 176.600 0.037 0.000 1.154 150 E CA 0.075 56.490 56.400 0.026 0.000 0.723 150 E CB -1.539 28.173 29.700 0.020 0.000 1.261 150 E HN 0.449 nan 8.360 nan 0.000 0.390 151 L N 1.485 122.738 121.223 0.049 0.000 2.418 151 L HA 0.261 4.580 4.340 -0.035 0.000 0.274 151 L C -1.001 175.910 176.870 0.068 0.000 1.135 151 L CA -1.375 53.505 54.840 0.067 0.000 0.870 151 L CB -0.357 41.757 42.059 0.091 0.000 1.154 151 L HN -0.015 nan 8.230 nan 0.000 0.462 152 P HA 0.127 nan 4.420 nan 0.000 0.282 152 P C -0.809 176.526 177.300 0.057 0.000 1.287 152 P CA -0.849 62.286 63.100 0.058 0.000 0.792 152 P CB 0.905 32.645 31.700 0.066 0.000 1.163 153 K N -0.426 119.961 120.400 -0.022 0.000 2.469 153 K HA -0.070 4.229 4.320 -0.035 0.000 0.274 153 K C -0.442 176.094 176.600 -0.106 0.000 0.983 153 K CA 0.262 56.428 56.287 -0.201 0.000 0.974 153 K CB -0.406 31.837 32.500 -0.428 0.000 0.913 153 K HN 0.424 nan 8.250 nan 0.000 0.493 154 Y N -0.906 119.450 120.300 0.094 0.000 4.879 154 Y HA -0.212 4.312 4.550 -0.044 0.000 0.247 154 Y C -0.791 175.378 175.900 0.449 0.000 0.985 154 Y CA 0.289 58.445 58.100 0.092 0.000 2.000 154 Y CB -2.018 36.448 38.460 0.010 0.000 1.519 154 Y HN 0.259 nan 8.280 nan 0.000 0.613 155 V N 1.483 121.699 119.914 0.502 0.000 2.588 155 V HA 0.738 4.837 4.120 -0.035 0.000 0.304 155 V C -0.337 175.998 176.094 0.402 0.000 1.042 155 V CA -0.778 61.737 62.300 0.358 0.000 0.877 155 V CB 1.984 33.923 31.823 0.194 0.000 0.996 155 V HN 0.174 nan 8.190 nan 0.000 0.425 156 F N 4.413 124.494 119.950 0.219 0.000 2.591 156 F HA 0.869 5.364 4.527 -0.052 0.000 0.309 156 F C -3.032 172.826 175.800 0.098 0.000 1.098 156 F CA -2.884 55.193 58.000 0.129 0.000 0.937 156 F CB 1.884 40.926 39.000 0.071 0.000 1.250 156 F HN 0.304 nan 8.300 nan 0.000 0.447 157 P HA 0.210 nan 4.420 nan 0.000 0.271 157 P C -0.434 177.032 177.300 0.277 0.000 1.216 157 P CA -0.089 63.139 63.100 0.213 0.000 0.771 157 P CB 2.356 34.175 31.700 0.199 0.000 0.864 158 L N 1.438 122.781 121.223 0.200 0.000 2.586 158 L HA 0.246 4.566 4.340 -0.035 0.000 0.204 158 L C 1.078 178.065 176.870 0.195 0.000 1.053 158 L CA 0.575 55.543 54.840 0.213 0.000 0.856 158 L CB 0.155 42.302 42.059 0.146 0.000 1.192 158 L HN 0.430 nan 8.230 nan 0.000 0.484 159 S N -1.213 114.603 115.700 0.194 0.000 2.542 159 S HA 0.631 5.080 4.470 -0.035 0.000 0.276 159 S C -0.673 174.053 174.600 0.211 0.000 1.148 159 S CA -0.336 57.974 58.200 0.182 0.000 0.886 159 S CB 1.533 64.787 63.200 0.090 0.000 1.109 159 S HN 0.186 nan 8.310 nan 0.000 0.458 160 G N 1.135 110.045 108.800 0.182 0.000 2.511 160 G HA2 0.712 4.652 3.960 -0.035 0.000 0.316 160 G HA3 0.712 4.652 3.960 -0.035 0.000 0.316 160 G C -1.468 173.376 174.900 -0.093 0.000 1.210 160 G CA -0.524 44.529 45.100 -0.078 0.000 0.969 160 G HN 0.868 nan 8.290 nan 0.000 0.492 161 L N 0.637 121.668 121.223 -0.319 0.000 2.541 161 L HA 0.477 4.796 4.340 -0.035 0.000 0.266 161 L C -0.540 176.235 176.870 -0.159 0.000 0.966 161 L CA -0.523 54.265 54.840 -0.086 0.000 0.871 161 L CB 1.927 44.050 42.059 0.107 0.000 1.232 161 L HN 0.324 nan 8.230 nan 0.000 0.408 162 V N 6.172 126.093 119.914 0.012 0.000 2.583 162 V HA 0.463 4.562 4.120 -0.035 0.000 0.287 162 V C 0.247 176.316 176.094 -0.042 0.000 1.051 162 V CA 0.003 62.328 62.300 0.041 0.000 1.010 162 V CB 1.268 33.207 31.823 0.193 0.000 0.988 162 V HN 0.603 nan 8.190 nan 0.000 0.478 163 I N 3.364 123.848 120.570 -0.144 0.000 2.619 163 I HA 0.839 4.988 4.170 -0.035 0.000 0.292 163 I C 0.296 176.254 176.117 -0.265 0.000 1.100 163 I CA -0.248 60.972 61.300 -0.133 0.000 1.043 163 I CB 2.265 40.226 38.000 -0.064 0.000 1.239 163 I HN 0.817 nan 8.210 nan 0.000 0.420 164 G N 3.384 112.072 108.800 -0.187 0.000 2.342 164 G HA2 0.280 4.219 3.960 -0.035 0.000 0.297 164 G HA3 0.280 4.219 3.960 -0.035 0.000 0.297 164 G C -1.679 173.267 174.900 0.077 0.000 1.313 164 G CA -0.754 44.264 45.100 -0.136 0.000 0.830 164 G HN 0.511 nan 8.290 nan 0.000 0.506 165 H N 0.752 119.988 119.070 0.277 0.000 2.620 165 H HA 0.330 4.865 4.556 -0.034 0.000 0.313 165 H C -2.129 173.343 175.328 0.241 0.000 1.075 165 H CA -0.916 55.261 56.048 0.215 0.000 1.397 165 H CB 1.389 31.227 29.762 0.127 0.000 1.446 165 H HN 0.066 nan 8.280 nan 0.000 0.493 166 P HA 0.019 nan 4.420 nan 0.000 0.268 166 P C 0.038 177.341 177.300 0.005 0.000 1.204 166 P CA 0.091 63.172 63.100 -0.031 0.000 0.768 166 P CB 0.854 32.518 31.700 -0.060 0.000 0.842 167 A N 2.247 125.032 122.820 -0.058 0.000 2.140 167 A HA 0.127 4.426 4.320 -0.035 0.000 0.209 167 A C 0.475 178.036 177.584 -0.039 0.000 1.181 167 A CA 0.775 52.806 52.037 -0.010 0.000 0.824 167 A CB -0.003 19.007 19.000 0.016 0.000 0.879 167 A HN 0.494 nan 8.150 nan 0.000 0.480 168 D N -0.932 119.414 120.400 -0.089 0.000 2.763 168 D HA 0.271 4.890 4.640 -0.035 0.000 0.235 168 D C 0.081 176.313 176.300 -0.114 0.000 1.334 168 D CA -0.422 53.528 54.000 -0.083 0.000 0.950 168 D CB 0.981 41.732 40.800 -0.081 0.000 1.433 168 D HN 0.085 nan 8.370 nan 0.000 0.580 169 R N 1.922 122.373 120.500 -0.082 0.000 2.323 169 R HA 0.057 4.376 4.340 -0.035 0.000 0.198 169 R C 1.171 177.415 176.300 -0.093 0.000 0.988 169 R CA 0.248 56.295 56.100 -0.088 0.000 1.041 169 R CB 0.010 30.277 30.300 -0.055 0.000 0.926 169 R HN 0.588 nan 8.270 nan 0.000 0.476 170 S N -0.672 114.975 115.700 -0.087 0.000 3.469 170 S HA -0.291 4.158 4.470 -0.035 0.000 0.628 170 S C -0.401 174.172 174.600 -0.045 0.000 2.687 170 S CA 0.670 58.826 58.200 -0.075 0.000 3.829 170 S CB -0.903 62.235 63.200 -0.104 0.000 0.258 170 S HN 0.552 nan 8.310 nan 0.000 1.222 171 A N 0.151 122.955 122.820 -0.026 0.000 2.610 171 A HA 0.687 4.986 4.320 -0.035 0.000 0.291 171 A C -1.183 176.411 177.584 0.017 0.000 1.086 171 A CA -0.507 51.538 52.037 0.013 0.000 0.677 171 A CB 1.166 20.206 19.000 0.067 0.000 1.278 171 A HN 0.746 nan 8.150 nan 0.000 0.414 172 K N 1.014 121.416 120.400 0.002 0.000 2.350 172 K HA 0.245 4.544 4.320 -0.035 0.000 0.279 172 K C -0.187 176.358 176.600 -0.092 0.000 1.027 172 K CA 0.053 56.311 56.287 -0.048 0.000 0.969 172 K CB 0.790 33.258 32.500 -0.053 0.000 0.954 172 K HN 0.552 nan 8.250 nan 0.000 0.474 173 K N 4.091 124.396 120.400 -0.158 0.000 2.213 173 K HA 0.263 4.562 4.320 -0.035 0.000 0.270 173 K C -2.463 173.937 176.600 -0.334 0.000 1.002 173 K CA -2.050 54.019 56.287 -0.363 0.000 0.868 173 K CB 0.924 33.347 32.500 -0.130 0.000 1.093 173 K HN 0.205 nan 8.250 nan 0.000 0.454 174 P HA -0.001 nan 4.420 nan 0.000 0.265 174 P C -0.867 176.444 177.300 0.019 0.000 1.187 174 P CA 0.022 63.003 63.100 -0.198 0.000 0.766 174 P CB 0.524 32.103 31.700 -0.202 0.000 0.820 175 R N 1.737 122.215 120.500 -0.037 0.000 2.828 175 R HA 0.485 4.804 4.340 -0.035 0.000 0.264 175 R C 0.103 176.013 176.300 -0.649 0.000 1.022 175 R CA -1.320 54.648 56.100 -0.220 0.000 1.021 175 R CB 0.465 30.645 30.300 -0.201 0.000 1.163 175 R HN 0.431 nan 8.270 nan 0.000 0.494 176 L N 2.458 122.982 121.223 -1.165 0.000 2.499 176 L HA 0.064 4.383 4.340 -0.035 0.000 0.281 176 L C -1.699 174.777 176.870 -0.657 0.000 1.234 176 L CA -1.061 52.967 54.840 -1.354 0.000 0.839 176 L CB -0.118 41.324 42.059 -1.027 0.000 1.104 176 L HN 0.206 nan 8.230 nan 0.000 0.500 177 P HA -0.057 nan 4.420 nan 0.000 0.266 177 P C 0.076 177.163 177.300 -0.355 0.000 1.195 177 P CA 0.029 62.929 63.100 -0.332 0.000 0.768 177 P CB 0.516 32.045 31.700 -0.284 0.000 0.838 178 Q N 1.912 121.557 119.800 -0.259 0.000 2.112 178 Q HA -0.290 4.030 4.340 -0.035 0.000 0.206 178 Q C 1.080 176.941 176.000 -0.231 0.000 0.987 178 Q CA 1.856 57.530 55.803 -0.216 0.000 0.858 178 Q CB -0.066 28.582 28.738 -0.150 0.000 0.905 178 Q HN 0.398 nan 8.270 nan 0.000 0.420 179 E N -0.047 119.970 120.200 -0.304 0.000 2.265 179 E HA -0.129 4.200 4.350 -0.035 0.000 0.196 179 E C 1.489 177.889 176.600 -0.334 0.000 0.996 179 E CA 1.116 57.331 56.400 -0.309 0.000 0.832 179 E CB -0.216 29.269 29.700 -0.359 0.000 0.756 179 E HN 0.491 nan 8.360 nan 0.000 0.491 180 A N -0.102 122.441 122.820 -0.462 0.000 2.072 180 A HA 0.028 4.327 4.320 -0.035 0.000 0.216 180 A C 2.086 179.651 177.584 -0.031 0.000 1.156 180 A CA 0.696 52.585 52.037 -0.247 0.000 0.701 180 A CB 0.233 19.049 19.000 -0.306 0.000 0.816 180 A HN 0.166 nan 8.150 nan 0.000 0.458 181 V N -0.323 119.500 119.914 -0.151 0.000 3.212 181 V HA 0.093 4.192 4.120 -0.035 0.000 0.244 181 V C 0.779 176.686 176.094 -0.310 0.000 1.151 181 V CA 0.558 62.724 62.300 -0.224 0.000 1.119 181 V CB -0.256 31.437 31.823 -0.217 0.000 0.838 181 V HN 0.656 nan 8.190 nan 0.000 0.470 182 N N 0.452 119.049 118.700 -0.172 0.000 2.469 182 N HA 0.254 4.973 4.740 -0.035 0.000 0.253 182 N C -0.905 174.614 175.510 0.014 0.000 0.970 182 N CA -0.329 52.635 53.050 -0.144 0.000 0.940 182 N CB 0.500 38.926 38.487 -0.102 0.000 1.128 182 N HN 0.544 nan 8.380 nan 0.000 0.503 183 H N 1.381 120.359 119.070 -0.152 0.000 2.463 183 H HA 0.204 4.740 4.556 -0.033 0.000 0.332 183 H C -0.384 174.893 175.328 -0.085 0.000 1.127 183 H CA -1.065 54.894 56.048 -0.148 0.000 1.238 183 H CB 1.502 31.132 29.762 -0.220 0.000 1.478 183 H HN 0.357 nan 8.280 nan 0.000 0.499 184 Q N 2.832 122.667 119.800 0.058 0.000 2.322 184 Q HA 0.053 4.372 4.340 -0.035 0.000 0.256 184 Q C 0.518 176.537 176.000 0.031 0.000 0.960 184 Q CA -0.213 55.605 55.803 0.025 0.000 0.934 184 Q CB 1.436 30.177 28.738 0.004 0.000 1.200 184 Q HN 0.803 nan 8.270 nan 0.000 0.435 185 E N -0.606 119.613 120.200 0.032 0.000 4.807 185 E HA -0.215 4.114 4.350 -0.035 0.000 0.171 185 E C 0.176 176.809 176.600 0.056 0.000 1.266 185 E CA 2.372 58.793 56.400 0.034 0.000 2.327 185 E CB -1.349 28.365 29.700 0.024 0.000 1.829 185 E HN 0.764 nan 8.360 nan 0.000 0.414 186 T N -2.677 111.920 114.554 0.070 0.000 2.883 186 T HA 0.585 4.914 4.350 -0.035 0.000 0.296 186 T C -0.345 174.453 174.700 0.164 0.000 1.117 186 T CA -0.687 61.479 62.100 0.110 0.000 1.006 186 T CB 1.890 70.809 68.868 0.086 0.000 1.191 186 T HN 0.162 nan 8.240 nan 0.000 0.508 187 Y N 1.380 121.748 120.300 0.112 0.000 2.610 187 Y HA 0.371 4.900 4.550 -0.036 0.000 0.332 187 Y C 0.416 176.324 175.900 0.015 0.000 1.201 187 Y CA -0.768 57.458 58.100 0.210 0.000 1.465 187 Y CB 0.414 38.975 38.460 0.168 0.000 1.283 187 Y HN 0.737 nan 8.280 nan 0.000 0.563 188 L N 7.034 127.909 121.223 -0.580 0.000 2.490 188 L HA 0.021 4.340 4.340 -0.035 0.000 0.274 188 L C -0.227 176.587 176.870 -0.094 0.000 1.201 188 L CA 0.016 54.545 54.840 -0.517 0.000 0.869 188 L CB -0.094 41.343 42.059 -1.037 0.000 1.123 188 L HN 0.668 nan 8.230 nan 0.000 0.484 189 N N 3.427 122.108 118.700 -0.032 0.000 2.345 189 N HA -0.107 4.612 4.740 -0.035 0.000 0.243 189 N C 0.652 176.195 175.510 0.055 0.000 1.246 189 N CA 0.081 53.155 53.050 0.039 0.000 0.863 189 N CB 0.520 39.014 38.487 0.012 0.000 1.096 189 N HN 0.661 nan 8.380 nan 0.000 0.446 190 Q N 1.392 121.246 119.800 0.090 0.000 2.096 190 Q HA -0.196 4.124 4.340 -0.035 0.000 0.204 190 Q C 1.282 177.318 176.000 0.061 0.000 0.982 190 Q CA 1.811 57.673 55.803 0.098 0.000 0.850 190 Q CB -0.060 28.730 28.738 0.087 0.000 0.901 190 Q HN 0.717 nan 8.270 nan 0.000 0.422 191 D N -0.370 120.049 120.400 0.032 0.000 2.097 191 D HA -0.233 4.386 4.640 -0.035 0.000 0.195 191 D C 1.337 177.627 176.300 -0.016 0.000 0.989 191 D CA 1.643 55.649 54.000 0.011 0.000 0.827 191 D CB -0.435 40.365 40.800 -0.000 0.000 0.966 191 D HN 0.471 nan 8.370 nan 0.000 0.456 192 E N -0.105 120.075 120.200 -0.034 0.000 2.077 192 E HA -0.116 4.214 4.350 -0.035 0.000 0.193 192 E C 2.259 178.821 176.600 -0.063 0.000 0.989 192 E CA 0.336 56.679 56.400 -0.095 0.000 0.800 192 E CB -0.128 29.526 29.700 -0.076 0.000 0.746 192 E HN 0.155 nan 8.360 nan 0.000 0.452 193 L N 1.055 122.299 121.223 0.036 0.000 2.046 193 L HA -0.170 4.150 4.340 -0.035 0.000 0.208 193 L C 2.229 179.170 176.870 0.118 0.000 1.077 193 L CA 1.895 56.803 54.840 0.114 0.000 0.747 193 L CB -0.718 41.405 42.059 0.107 0.000 0.896 193 L HN 0.040 nan 8.230 nan 0.000 0.432 194 T N -1.139 113.464 114.554 0.083 0.000 2.746 194 T HA -0.157 4.173 4.350 -0.035 0.000 0.267 194 T C 1.990 176.726 174.700 0.061 0.000 1.039 194 T CA 1.603 63.757 62.100 0.090 0.000 1.142 194 T CB -0.305 68.605 68.868 0.070 0.000 0.866 194 T HN 0.390 nan 8.240 nan 0.000 0.444 195 S N 0.431 116.120 115.700 -0.020 0.000 2.370 195 S HA -0.154 4.295 4.470 -0.035 0.000 0.226 195 S C 1.904 176.467 174.600 -0.061 0.000 1.033 195 S CA 0.916 59.071 58.200 -0.075 0.000 1.011 195 S CB -0.426 62.667 63.200 -0.178 0.000 0.852 195 S HN 0.556 nan 8.310 nan 0.000 0.457 196 H N 0.880 119.958 119.070 0.013 0.000 2.387 196 H HA 0.072 4.608 4.556 -0.035 0.000 0.299 196 H C 2.140 177.486 175.328 0.031 0.000 1.090 196 H CA 1.094 57.139 56.048 -0.006 0.000 1.332 196 H CB -0.419 29.310 29.762 -0.055 0.000 1.386 196 H HN 0.379 nan 8.280 nan 0.000 0.516 197 I N 0.789 121.473 120.570 0.191 0.000 2.252 197 I HA -0.268 3.881 4.170 -0.035 0.000 0.245 197 I C 2.444 178.708 176.117 0.245 0.000 1.102 197 I CA 1.128 62.566 61.300 0.230 0.000 1.385 197 I CB -0.250 37.928 38.000 0.295 0.000 1.064 197 I HN 0.226 nan 8.210 nan 0.000 0.414 198 Q N 0.560 120.461 119.800 0.168 0.000 2.119 198 Q HA -0.155 4.164 4.340 -0.035 0.000 0.201 198 Q C 2.457 178.526 176.000 0.115 0.000 0.972 198 Q CA 1.616 57.497 55.803 0.130 0.000 0.847 198 Q CB -0.222 28.565 28.738 0.083 0.000 0.903 198 Q HN 0.575 nan 8.270 nan 0.000 0.433 199 A N 0.192 123.081 122.820 0.115 0.000 1.898 199 A HA -0.204 4.096 4.320 -0.035 0.000 0.216 199 A C 1.881 179.553 177.584 0.148 0.000 1.181 199 A CA 1.128 53.228 52.037 0.106 0.000 0.620 199 A CB -0.752 18.307 19.000 0.098 0.000 0.819 199 A HN 0.473 nan 8.150 nan 0.000 0.442 200 Y N 1.342 121.650 120.300 0.014 0.000 2.181 200 Y HA -0.202 4.327 4.550 -0.035 0.000 0.288 200 Y C 1.838 177.754 175.900 0.027 0.000 1.146 200 Y CA 1.658 59.738 58.100 -0.034 0.000 1.164 200 Y CB -0.400 37.970 38.460 -0.150 0.000 0.982 200 Y HN 0.352 nan 8.280 nan 0.000 0.515 201 D N 0.166 120.598 120.400 0.053 0.000 2.104 201 D HA -0.186 4.433 4.640 -0.035 0.000 0.194 201 D C 2.037 178.327 176.300 -0.017 0.000 0.994 201 D CA 1.792 55.794 54.000 0.004 0.000 0.830 201 D CB -0.157 40.704 40.800 0.103 0.000 0.959 201 D HN 0.583 nan 8.370 nan 0.000 0.452 202 E N 0.414 120.626 120.200 0.020 0.000 2.077 202 E HA -0.218 4.111 4.350 -0.035 0.000 0.193 202 E C 2.100 178.707 176.600 0.011 0.000 0.989 202 E CA 0.661 57.073 56.400 0.021 0.000 0.800 202 E CB -0.182 29.538 29.700 0.034 0.000 0.746 202 E HN 0.397 nan 8.360 nan 0.000 0.452 203 Q N 0.609 120.412 119.800 0.005 0.000 2.084 203 Q HA -0.222 4.097 4.340 -0.035 0.000 0.202 203 Q C 2.218 178.211 176.000 -0.011 0.000 0.978 203 Q CA 1.512 57.323 55.803 0.012 0.000 0.844 203 Q CB -0.057 28.709 28.738 0.046 0.000 0.898 203 Q HN 0.147 nan 8.270 nan 0.000 0.426 204 M N 0.121 119.640 119.600 -0.135 0.000 2.132 204 M HA -0.087 4.372 4.480 -0.035 0.000 0.263 204 M C 2.007 178.333 176.300 0.042 0.000 1.065 204 M CA 1.809 57.045 55.300 -0.106 0.000 1.122 204 M CB -0.235 32.185 32.600 -0.301 0.000 1.365 204 M HN 0.125 nan 8.290 nan 0.000 0.411 205 S N 0.360 116.067 115.700 0.012 0.000 2.368 205 S HA -0.160 4.289 4.470 -0.035 0.000 0.225 205 S C 1.784 176.404 174.600 0.033 0.000 1.030 205 S CA 1.613 59.828 58.200 0.026 0.000 0.999 205 S CB -0.485 62.725 63.200 0.015 0.000 0.844 205 S HN 0.590 nan 8.310 nan 0.000 0.459 206 E N -0.035 120.190 120.200 0.042 0.000 2.077 206 E HA -0.195 4.134 4.350 -0.035 0.000 0.193 206 E C 1.900 178.534 176.600 0.056 0.000 0.989 206 E CA 1.332 57.757 56.400 0.041 0.000 0.800 206 E CB -0.284 29.445 29.700 0.048 0.000 0.746 206 E HN 0.643 nan 8.360 nan 0.000 0.452 207 Y N 1.206 121.492 120.300 -0.024 0.000 2.128 207 Y HA -0.254 4.275 4.550 -0.034 0.000 0.284 207 Y C 2.188 178.077 175.900 -0.018 0.000 1.154 207 Y CA 1.548 59.636 58.100 -0.020 0.000 1.149 207 Y CB -0.071 38.375 38.460 -0.024 0.000 0.976 207 Y HN -0.042 nan 8.280 nan 0.000 0.505 208 M N 0.487 120.043 119.600 -0.072 0.000 2.117 208 M HA -0.230 4.230 4.480 -0.035 0.000 0.262 208 M C 2.100 178.307 176.300 -0.155 0.000 1.065 208 M CA 1.756 56.967 55.300 -0.150 0.000 1.114 208 M CB -1.749 30.851 32.600 0.000 0.000 1.361 208 M HN 0.531 nan 8.290 nan 0.000 0.408 209 N N 0.580 119.226 118.700 -0.090 0.000 2.013 209 N HA -0.199 4.520 4.740 -0.035 0.000 0.195 209 N C 1.578 177.028 175.510 -0.099 0.000 1.051 209 N CA 1.412 54.419 53.050 -0.071 0.000 0.851 209 N CB 0.121 38.586 38.487 -0.038 0.000 1.044 209 N HN 0.331 nan 8.380 nan 0.000 0.422 210 K N 0.015 120.347 120.400 -0.114 0.000 2.211 210 K HA -0.136 4.163 4.320 -0.035 0.000 0.203 210 K C 2.116 178.614 176.600 -0.170 0.000 1.050 210 K CA 0.648 56.866 56.287 -0.115 0.000 0.945 210 K CB -0.009 32.438 32.500 -0.087 0.000 0.732 210 K HN 0.110 nan 8.250 nan 0.000 0.451 211 R N 1.115 121.442 120.500 -0.288 0.000 2.093 211 R HA -0.058 4.262 4.340 -0.035 0.000 0.224 211 R C 1.802 177.986 176.300 -0.193 0.000 1.101 211 R CA 1.913 57.813 56.100 -0.332 0.000 0.979 211 R CB -0.435 29.480 30.300 -0.642 0.000 0.877 211 R HN 0.225 nan 8.270 nan 0.000 0.441 212 T N -3.039 111.423 114.554 -0.155 0.000 3.105 212 T HA 0.147 4.477 4.350 -0.035 0.000 0.253 212 T C 0.459 175.118 174.700 -0.068 0.000 1.047 212 T CA 0.224 62.268 62.100 -0.093 0.000 0.944 212 T CB -0.520 68.305 68.868 -0.071 0.000 1.016 212 T HN 0.550 nan 8.240 nan 0.000 0.544 213 N N 0.369 119.024 118.700 -0.074 0.000 2.753 213 N HA -0.258 4.461 4.740 -0.035 0.000 0.251 213 N C 1.015 176.501 175.510 -0.040 0.000 1.097 213 N CA 0.610 53.629 53.050 -0.052 0.000 0.786 213 N CB -1.350 37.112 38.487 -0.041 0.000 1.137 213 N HN 0.910 nan 8.380 nan 0.000 0.566 214 G N -0.648 108.125 108.800 -0.044 0.000 2.231 214 G HA2 -0.267 3.672 3.960 -0.035 0.000 0.206 214 G HA3 -0.267 3.672 3.960 -0.035 0.000 0.206 214 G C 0.669 175.553 174.900 -0.026 0.000 0.996 214 G CA 0.469 45.550 45.100 -0.031 0.000 0.645 214 G HN 0.434 nan 8.290 nan 0.000 0.498 215 K N -0.144 120.239 120.400 -0.028 0.000 2.103 215 K HA 0.011 4.310 4.320 -0.035 0.000 0.207 215 K C 0.414 177.003 176.600 -0.018 0.000 1.048 215 K CA 1.167 57.442 56.287 -0.020 0.000 0.930 215 K CB 0.002 32.490 32.500 -0.019 0.000 0.716 215 K HN 0.328 nan 8.250 nan 0.000 0.444 216 E N -0.196 119.990 120.200 -0.024 0.000 2.275 216 E HA 0.106 4.435 4.350 -0.035 0.000 0.270 216 E C -0.368 176.221 176.600 -0.019 0.000 0.882 216 E CA -0.135 56.255 56.400 -0.016 0.000 0.758 216 E CB 2.126 31.820 29.700 -0.010 0.000 1.195 216 E HN 0.151 nan 8.360 nan 0.000 0.419 217 T N -0.796 113.753 114.554 -0.009 0.000 3.144 217 T HA 0.199 4.528 4.350 -0.035 0.000 0.290 217 T C 0.699 175.403 174.700 0.006 0.000 0.966 217 T CA -0.475 61.622 62.100 -0.004 0.000 0.907 217 T CB 0.450 69.314 68.868 -0.006 0.000 1.152 217 T HN 0.242 nan 8.240 nan 0.000 0.532 218 R N 2.638 123.143 120.500 0.009 0.000 2.585 218 R HA 0.185 4.504 4.340 -0.035 0.000 0.275 218 R C 0.268 176.582 176.300 0.025 0.000 1.018 218 R CA 0.099 56.206 56.100 0.012 0.000 1.072 218 R CB 0.381 30.685 30.300 0.008 0.000 0.953 218 R HN 0.575 nan 8.270 nan 0.000 0.419 219 N N 2.844 121.559 118.700 0.025 0.000 2.514 219 N HA -0.014 4.705 4.740 -0.035 0.000 0.299 219 N C 0.360 175.914 175.510 0.073 0.000 1.292 219 N CA -0.472 52.599 53.050 0.036 0.000 0.963 219 N CB -0.230 38.280 38.487 0.038 0.000 1.124 219 N HN 0.700 nan 8.380 nan 0.000 0.580 220 W N 0.145 121.363 121.300 -0.137 0.000 2.413 220 W HA -0.061 4.576 4.660 -0.038 0.000 0.315 220 W C 2.478 179.001 176.519 0.007 0.000 1.186 220 W CA 2.843 60.134 57.345 -0.089 0.000 1.326 220 W CB -0.910 28.449 29.460 -0.167 0.000 1.153 220 W HN 0.646 nan 8.180 nan 0.000 0.489 221 S N 0.125 115.895 115.700 0.116 0.000 2.383 221 S HA -0.323 4.127 4.470 -0.035 0.000 0.229 221 S C 1.666 176.182 174.600 -0.140 0.000 1.030 221 S CA 1.737 59.879 58.200 -0.097 0.000 1.002 221 S CB -0.921 62.345 63.200 0.110 0.000 0.829 221 S HN 0.584 nan 8.310 nan 0.000 0.467 222 Q N 0.735 120.498 119.800 -0.061 0.000 2.119 222 Q HA -0.052 4.267 4.340 -0.035 0.000 0.201 222 Q C 2.528 178.472 176.000 -0.093 0.000 0.972 222 Q CA 1.477 57.245 55.803 -0.058 0.000 0.847 222 Q CB -0.342 28.383 28.738 -0.022 0.000 0.903 222 Q HN 0.685 nan 8.270 nan 0.000 0.433 223 S N 0.352 115.984 115.700 -0.113 0.000 2.345 223 S HA -0.115 4.334 4.470 -0.035 0.000 0.220 223 S C 1.924 176.449 174.600 -0.126 0.000 1.031 223 S CA 0.755 58.907 58.200 -0.079 0.000 0.996 223 S CB -0.074 63.092 63.200 -0.056 0.000 0.882 223 S HN 0.237 nan 8.310 nan 0.000 0.445 224 I N 2.320 122.653 120.570 -0.395 0.000 2.208 224 I HA -0.126 4.023 4.170 -0.035 0.000 0.245 224 I C 2.810 178.745 176.117 -0.304 0.000 1.097 224 I CA 1.452 62.436 61.300 -0.526 0.000 1.363 224 I CB -1.939 35.579 38.000 -0.803 0.000 1.051 224 I HN 0.391 nan 8.210 nan 0.000 0.413 225 A N 0.861 123.570 122.820 -0.185 0.000 1.969 225 A HA -0.157 4.142 4.320 -0.035 0.000 0.218 225 A C 2.458 180.008 177.584 -0.057 0.000 1.169 225 A CA 1.805 53.799 52.037 -0.073 0.000 0.635 225 A CB -0.694 18.274 19.000 -0.053 0.000 0.810 225 A HN 0.559 nan 8.150 nan 0.000 0.445 226 S N -1.995 113.646 115.700 -0.098 0.000 2.481 226 S HA -0.078 4.371 4.470 -0.035 0.000 0.231 226 S C 1.630 176.087 174.600 -0.238 0.000 0.996 226 S CA 1.141 59.243 58.200 -0.162 0.000 0.942 226 S CB -0.570 62.496 63.200 -0.223 0.000 0.768 226 S HN 0.590 nan 8.310 nan 0.000 0.520 227 Y N -0.621 119.574 120.300 -0.175 0.000 2.422 227 Y HA 0.314 4.844 4.550 -0.034 0.000 0.291 227 Y C 1.532 177.511 175.900 0.132 0.000 1.144 227 Y CA 0.328 58.347 58.100 -0.135 0.000 1.208 227 Y CB -0.121 38.108 38.460 -0.384 0.000 1.195 227 Y HN 0.202 nan 8.280 nan 0.000 0.535 228 Y N 1.221 121.641 120.300 0.200 0.000 2.529 228 Y HA 0.016 4.552 4.550 -0.023 0.000 0.290 228 Y C 1.564 177.495 175.900 0.053 0.000 1.177 228 Y CA 0.022 58.194 58.100 0.120 0.000 1.305 228 Y CB -1.064 37.434 38.460 0.063 0.000 1.047 228 Y HN 0.385 nan 8.280 nan 0.000 0.522 229 E N 0.109 120.417 120.200 0.180 0.000 2.478 229 E HA -0.007 4.322 4.350 -0.035 0.000 0.198 229 E C 0.183 176.830 176.600 0.079 0.000 1.046 229 E CA 0.489 56.946 56.400 0.095 0.000 0.870 229 E CB 0.095 29.823 29.700 0.048 0.000 0.818 229 E HN 0.181 nan 8.360 nan 0.000 0.527 230 R N -0.171 120.396 120.500 0.111 0.000 2.740 230 R HA 0.389 4.709 4.340 -0.035 0.000 0.273 230 R C -1.516 174.820 176.300 0.061 0.000 0.998 230 R CA -1.200 54.947 56.100 0.079 0.000 0.900 230 R CB 1.324 31.675 30.300 0.086 0.000 1.223 230 R HN 0.065 nan 8.270 nan 0.000 0.466 231 L N 4.180 125.396 121.223 -0.010 0.000 2.404 231 L HA 0.147 4.466 4.340 -0.035 0.000 0.277 231 L C 0.432 177.260 176.870 -0.069 0.000 1.184 231 L CA 0.045 54.810 54.840 -0.126 0.000 1.013 231 L CB -0.278 41.720 42.059 -0.101 0.000 1.318 231 L HN 0.708 nan 8.230 nan 0.000 0.435 232 Y N 2.877 123.178 120.300 0.003 0.000 2.315 232 Y HA -0.050 4.483 4.550 -0.029 0.000 0.288 232 Y C -0.041 175.917 175.900 0.097 0.000 1.154 232 Y CA 0.457 58.541 58.100 -0.027 0.000 1.229 232 Y CB -0.943 37.422 38.460 -0.157 0.000 0.980 232 Y HN 0.404 nan 8.280 nan 0.000 0.540 233 Y N 2.983 123.282 120.300 -0.001 0.000 2.863 233 Y HA 0.385 4.907 4.550 -0.047 0.000 0.348 233 Y C -2.079 173.665 175.900 -0.260 0.000 1.028 233 Y CA -4.220 53.852 58.100 -0.047 0.000 1.213 233 Y CB 0.736 39.132 38.460 -0.107 0.000 1.120 233 Y HN 0.066 nan 8.280 nan 0.000 0.598 234 P HA -0.037 nan 4.420 nan 0.000 0.249 234 P C 0.637 177.937 177.300 -0.001 0.000 1.229 234 P CA 0.966 64.071 63.100 0.008 0.000 0.788 234 P CB 0.121 31.862 31.700 0.068 0.000 1.072 235 H N -1.746 117.350 119.070 0.043 0.000 2.549 235 H HA 0.209 4.751 4.556 -0.023 0.000 0.279 235 H C 1.399 176.713 175.328 -0.023 0.000 1.018 235 H CA -0.478 55.573 56.048 0.005 0.000 1.175 235 H CB -0.103 29.660 29.762 0.000 0.000 1.485 235 H HN -0.040 nan 8.280 nan 0.000 0.543 236 I N 1.723 122.095 120.570 -0.329 0.000 2.179 236 I HA -0.234 3.915 4.170 -0.035 0.000 0.242 236 I C 2.781 178.806 176.117 -0.153 0.000 1.088 236 I CA 1.031 62.186 61.300 -0.242 0.000 1.357 236 I CB -0.867 36.998 38.000 -0.225 0.000 1.051 236 I HN 0.267 nan 8.210 nan 0.000 0.409 237 R N 1.033 121.464 120.500 -0.116 0.000 2.091 237 R HA -0.237 4.082 4.340 -0.035 0.000 0.238 237 R C 2.253 178.522 176.300 -0.052 0.000 1.136 237 R CA 1.991 58.038 56.100 -0.088 0.000 0.959 237 R CB -0.225 30.039 30.300 -0.060 0.000 0.856 237 R HN 0.441 nan 8.270 nan 0.000 0.437 238 E N 0.371 120.560 120.200 -0.019 0.000 2.058 238 E HA -0.278 4.052 4.350 -0.035 0.000 0.194 238 E C 2.099 178.705 176.600 0.011 0.000 0.997 238 E CA 1.674 58.080 56.400 0.010 0.000 0.801 238 E CB -0.178 29.548 29.700 0.043 0.000 0.746 238 E HN 0.426 nan 8.360 nan 0.000 0.450 239 M N 0.542 120.149 119.600 0.012 0.000 2.065 239 M HA -0.215 4.245 4.480 -0.035 0.000 0.259 239 M C 2.120 178.407 176.300 -0.022 0.000 1.069 239 M CA 1.592 56.900 55.300 0.012 0.000 1.110 239 M CB -0.169 32.440 32.600 0.015 0.000 1.328 239 M HN 0.218 nan 8.290 nan 0.000 0.405 240 L N 0.227 121.380 121.223 -0.117 0.000 2.012 240 L HA -0.242 4.078 4.340 -0.035 0.000 0.210 240 L C 2.409 179.334 176.870 0.092 0.000 1.073 240 L CA 1.808 56.573 54.840 -0.126 0.000 0.748 240 L CB -0.907 40.987 42.059 -0.275 0.000 0.891 240 L HN 0.415 nan 8.230 nan 0.000 0.431 241 E N 0.158 120.381 120.200 0.038 0.000 2.077 241 E HA -0.223 4.106 4.350 -0.035 0.000 0.193 241 E C 2.149 178.765 176.600 0.027 0.000 0.989 241 E CA 1.024 57.451 56.400 0.044 0.000 0.800 241 E CB -0.061 29.648 29.700 0.016 0.000 0.746 241 E HN 0.448 nan 8.360 nan 0.000 0.452 242 K N 0.414 120.829 120.400 0.024 0.000 2.209 242 K HA -0.096 4.203 4.320 -0.035 0.000 0.204 242 K C 1.642 178.244 176.600 0.003 0.000 1.048 242 K CA 0.728 57.021 56.287 0.009 0.000 0.940 242 K CB 0.139 32.649 32.500 0.018 0.000 0.729 242 K HN 0.007 nan 8.250 nan 0.000 0.451 243 Q N -0.522 119.318 119.800 0.066 0.000 2.247 243 Q HA 0.097 4.416 4.340 -0.035 0.000 0.205 243 Q C 0.780 176.717 176.000 -0.104 0.000 0.896 243 Q CA 0.444 56.300 55.803 0.089 0.000 0.950 243 Q CB 1.134 30.076 28.738 0.341 0.000 1.054 243 Q HN 0.527 nan 8.270 nan 0.000 0.482 244 G N 0.459 109.153 108.800 -0.177 0.000 2.176 244 G HA2 -0.259 3.681 3.960 -0.035 0.000 0.253 244 G HA3 -0.259 3.681 3.960 -0.035 0.000 0.253 244 G C -0.202 174.565 174.900 -0.221 0.000 0.979 244 G CA -0.363 44.517 45.100 -0.367 0.000 0.641 244 G HN 0.288 nan 8.290 nan 0.000 0.530 245 F N 1.689 121.662 119.950 0.038 0.000 2.410 245 F HA 0.593 5.137 4.527 0.028 0.000 0.349 245 F C 0.851 176.643 175.800 -0.013 0.000 1.117 245 F CA -0.375 57.645 58.000 0.033 0.000 1.104 245 F CB 1.345 40.342 39.000 -0.005 0.000 1.122 245 F HN -0.131 nan 8.300 nan 0.000 0.483 246 K N 2.430 122.908 120.400 0.129 0.000 2.203 246 K HA 0.636 4.935 4.320 -0.035 0.000 0.251 246 K C -1.127 175.505 176.600 0.053 0.000 0.944 246 K CA -1.043 55.284 56.287 0.066 0.000 0.829 246 K CB 2.538 35.058 32.500 0.034 0.000 1.125 246 K HN 0.267 nan 8.250 nan 0.000 0.430 247 V N 3.890 123.819 119.914 0.026 0.000 2.406 247 V HA 0.014 4.113 4.120 -0.035 0.000 0.272 247 V C 0.485 176.583 176.094 0.007 0.000 1.043 247 V CA -0.633 61.673 62.300 0.010 0.000 0.915 247 V CB 0.843 32.663 31.823 -0.005 0.000 0.988 247 V HN 0.786 nan 8.190 nan 0.000 0.466 248 E N 5.628 125.832 120.200 0.006 0.000 2.418 248 E HA 0.124 4.453 4.350 -0.035 0.000 0.261 248 E C -0.488 176.111 176.600 -0.001 0.000 1.070 248 E CA -0.228 56.174 56.400 0.003 0.000 0.931 248 E CB 1.044 30.746 29.700 0.002 0.000 0.954 248 E HN 0.582 nan 8.360 nan 0.000 0.439 249 K N 0.000 120.399 120.400 -0.002 0.000 2.780 249 K HA 0.000 4.299 4.320 -0.035 0.000 0.191 249 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 249 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 249 K HN 0.000 nan 8.250 nan 0.000 0.543