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 1rbm_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARVAVLISGT GSNLQALIDS TREPNSSAQI DIVISNKAAV AGLDKAERAG DATA SEQUENCE IPTRVINHKL YKNRVEFDSA IDLVLEEFSI DIVCLAGFMR ILSGPFVQKW DATA SEQUENCE NGKMLNIHPS LLPSFKGSNA HEQALETGVT VTGCTVHFVA EDVDAGQIIL DATA SEQUENCE QEAVPVKRGD TVATLSERVK LAEHKIFPAA LQLVASGTVQ LGENGKICWV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 R N 1.231 121.752 120.500 0.034 0.000 2.234 2 R HA 0.538 4.878 4.340 0.001 0.000 0.324 2 R C -0.644 175.671 176.300 0.025 0.000 1.054 2 R CA -0.354 55.768 56.100 0.037 0.000 0.912 2 R CB 1.375 31.715 30.300 0.066 0.000 1.030 2 R HN 0.406 nan 8.270 nan 0.000 0.455 3 V N 2.244 122.150 119.914 -0.013 0.000 2.555 3 V HA 0.588 4.709 4.120 0.001 0.000 0.302 3 V C -0.064 175.969 176.094 -0.101 0.000 1.038 3 V CA -0.865 61.400 62.300 -0.057 0.000 0.887 3 V CB 1.798 33.572 31.823 -0.081 0.000 0.991 3 V HN 0.900 nan 8.190 nan 0.000 0.434 4 A N 4.133 126.861 122.820 -0.153 0.000 2.324 4 A HA 0.857 5.177 4.320 0.001 0.000 0.330 4 A C -0.807 176.646 177.584 -0.218 0.000 1.165 4 A CA -0.543 51.367 52.037 -0.211 0.000 0.813 4 A CB 1.491 20.329 19.000 -0.270 0.000 1.197 4 A HN 0.670 nan 8.150 nan 0.000 0.484 5 V N 3.275 123.064 119.914 -0.207 0.000 2.384 5 V HA 0.361 4.481 4.120 0.001 0.000 0.287 5 V C -0.844 175.136 176.094 -0.190 0.000 1.020 5 V CA -0.472 61.719 62.300 -0.182 0.000 0.850 5 V CB 1.101 32.834 31.823 -0.151 0.000 0.987 5 V HN 0.711 nan 8.190 nan 0.000 0.436 6 L N 6.695 127.785 121.223 -0.223 0.000 2.282 6 L HA 0.667 5.008 4.340 0.001 0.000 0.288 6 L C -0.150 176.697 176.870 -0.038 0.000 1.033 6 L CA 0.041 54.695 54.840 -0.311 0.000 0.807 6 L CB 1.305 42.858 42.059 -0.843 0.000 1.209 6 L HN 0.678 nan 8.230 nan 0.000 0.423 7 I N -1.446 119.201 120.570 0.127 0.000 3.042 7 I HA 0.682 4.853 4.170 0.001 0.000 0.310 7 I C 0.042 176.354 176.117 0.324 0.000 1.117 7 I CA -0.455 60.980 61.300 0.226 0.000 1.003 7 I CB 2.411 40.476 38.000 0.108 0.000 1.228 7 I HN 0.340 nan 8.210 nan 0.000 0.443 8 S N 1.182 117.002 115.700 0.199 0.000 2.687 8 S HA 0.537 5.008 4.470 0.001 0.000 0.247 8 S C 0.385 175.023 174.600 0.063 0.000 1.050 8 S CA 0.132 58.392 58.200 0.100 0.000 1.063 8 S CB 1.033 64.209 63.200 -0.040 0.000 1.039 8 S HN 1.037 nan 8.310 nan 0.000 0.580 9 G N 1.761 110.603 108.800 0.069 0.000 3.400 9 G HA2 0.239 4.200 3.960 0.001 0.000 0.167 9 G HA3 0.239 4.200 3.960 0.001 0.000 0.167 9 G C 0.718 175.649 174.900 0.051 0.000 1.196 9 G CA 0.456 45.586 45.100 0.050 0.000 1.174 9 G HN 0.210 nan 8.290 nan 0.000 0.681 10 T N -1.225 113.358 114.554 0.049 0.000 3.118 10 T HA 0.354 4.704 4.350 0.001 0.000 0.260 10 T C 1.714 176.444 174.700 0.050 0.000 1.139 10 T CA 1.209 63.336 62.100 0.045 0.000 1.085 10 T CB -0.255 68.639 68.868 0.043 0.000 0.934 10 T HN 2.234 nan 8.240 nan 0.000 0.518 11 G N 1.320 110.157 108.800 0.062 0.000 2.314 11 G HA2 -0.245 3.715 3.960 0.001 0.000 0.292 11 G HA3 -0.245 3.715 3.960 0.001 0.000 0.292 11 G C 0.042 174.986 174.900 0.074 0.000 1.059 11 G CA 0.121 45.258 45.100 0.062 0.000 0.982 11 G HN 0.680 nan 8.290 nan 0.000 0.505 12 S N 0.629 116.392 115.700 0.104 0.000 2.563 12 S HA 0.237 4.707 4.470 0.001 0.000 0.294 12 S C 1.514 176.224 174.600 0.183 0.000 1.279 12 S CA 0.599 58.887 58.200 0.147 0.000 1.069 12 S CB 0.339 63.628 63.200 0.148 0.000 0.828 12 S HN 0.788 nan 8.310 nan 0.000 0.497 13 N N -0.302 118.517 118.700 0.198 0.000 2.967 13 N HA -0.199 4.541 4.740 0.001 0.000 0.218 13 N C 0.680 176.185 175.510 -0.007 0.000 0.870 13 N CA 0.991 54.142 53.050 0.168 0.000 1.030 13 N CB -1.147 37.579 38.487 0.397 0.000 1.027 13 N HN 0.512 nan 8.380 nan 0.000 0.603 14 L N 2.121 123.335 121.223 -0.016 0.000 2.012 14 L HA -0.141 4.200 4.340 0.001 0.000 0.210 14 L C 2.562 179.372 176.870 -0.101 0.000 1.073 14 L CA 2.515 57.311 54.840 -0.073 0.000 0.748 14 L CB -0.636 41.397 42.059 -0.042 0.000 0.891 14 L HN 0.212 nan 8.230 nan 0.000 0.431 15 Q N -0.401 119.339 119.800 -0.101 0.000 2.084 15 Q HA -0.121 4.220 4.340 0.001 0.000 0.202 15 Q C 2.162 178.073 176.000 -0.149 0.000 0.978 15 Q CA 2.027 57.761 55.803 -0.116 0.000 0.844 15 Q CB -0.462 28.208 28.738 -0.113 0.000 0.898 15 Q HN 0.623 nan 8.270 nan 0.000 0.426 16 A N 0.036 122.730 122.820 -0.210 0.000 1.902 16 A HA -0.151 4.169 4.320 0.001 0.000 0.217 16 A C 2.092 179.598 177.584 -0.131 0.000 1.181 16 A CA 1.454 53.377 52.037 -0.189 0.000 0.623 16 A CB -0.786 18.086 19.000 -0.212 0.000 0.818 16 A HN 0.448 nan 8.150 nan 0.000 0.443 17 L N -0.695 120.430 121.223 -0.163 0.000 2.017 17 L HA -0.191 4.150 4.340 0.001 0.000 0.208 17 L C 2.534 179.318 176.870 -0.143 0.000 1.073 17 L CA 1.338 56.058 54.840 -0.201 0.000 0.745 17 L CB -0.592 41.279 42.059 -0.315 0.000 0.894 17 L HN 0.383 nan 8.230 nan 0.000 0.432 18 I N 0.006 120.503 120.570 -0.122 0.000 2.099 18 I HA -0.335 3.835 4.170 0.001 0.000 0.239 18 I C 2.201 178.275 176.117 -0.072 0.000 1.066 18 I CA 1.485 62.731 61.300 -0.090 0.000 1.324 18 I CB -0.455 37.499 38.000 -0.077 0.000 1.037 18 I HN 0.272 nan 8.210 nan 0.000 0.401 19 D N 0.220 120.577 120.400 -0.072 0.000 2.123 19 D HA -0.200 4.440 4.640 0.001 0.000 0.196 19 D C 2.274 178.546 176.300 -0.047 0.000 0.992 19 D CA 1.651 55.619 54.000 -0.054 0.000 0.833 19 D CB -0.420 40.346 40.800 -0.057 0.000 0.954 19 D HN 0.213 nan 8.370 nan 0.000 0.455 20 S N -0.018 115.649 115.700 -0.055 0.000 2.359 20 S HA -0.203 4.267 4.470 0.001 0.000 0.223 20 S C 2.111 176.685 174.600 -0.043 0.000 1.039 20 S CA 2.765 60.939 58.200 -0.044 0.000 1.042 20 S CB -0.687 62.482 63.200 -0.052 0.000 0.915 20 S HN 0.461 nan 8.310 nan 0.000 0.439 21 T N -0.874 113.646 114.554 -0.056 0.000 2.977 21 T HA 0.014 4.364 4.350 0.001 0.000 0.271 21 T C 1.640 176.320 174.700 -0.033 0.000 1.105 21 T CA 0.960 63.031 62.100 -0.047 0.000 1.116 21 T CB -0.430 68.403 68.868 -0.058 0.000 0.878 21 T HN 0.426 nan 8.240 nan 0.000 0.509 22 R N 0.647 121.128 120.500 -0.032 0.000 2.359 22 R HA 0.298 4.638 4.340 0.001 0.000 0.231 22 R C 0.390 176.679 176.300 -0.017 0.000 0.913 22 R CA -0.130 55.956 56.100 -0.023 0.000 1.075 22 R CB 0.265 30.550 30.300 -0.024 0.000 1.087 22 R HN 0.583 nan 8.270 nan 0.000 0.515 23 E N 0.191 120.381 120.200 -0.017 0.000 2.374 23 E HA 0.036 4.386 4.350 0.001 0.000 0.260 23 E C -1.677 174.919 176.600 -0.007 0.000 1.101 23 E CA -1.813 54.581 56.400 -0.010 0.000 0.907 23 E CB 0.744 30.439 29.700 -0.009 0.000 1.014 23 E HN -0.114 nan 8.360 nan 0.000 0.427 24 P HA -0.140 nan 4.420 nan 0.000 0.217 24 P C 0.431 177.731 177.300 -0.001 0.000 1.150 24 P CA 1.081 64.180 63.100 -0.002 0.000 0.832 24 P CB 0.112 31.813 31.700 0.001 0.000 0.787 25 N N -1.226 117.475 118.700 0.001 0.000 2.370 25 N HA 0.003 4.743 4.740 0.001 0.000 0.198 25 N C 0.109 175.618 175.510 -0.001 0.000 1.156 25 N CA 0.067 53.118 53.050 0.003 0.000 0.839 25 N CB -0.667 37.824 38.487 0.007 0.000 0.989 25 N HN -0.088 nan 8.380 nan 0.000 0.468 26 S N -0.353 115.344 115.700 -0.005 0.000 2.549 26 S HA 0.175 4.645 4.470 0.001 0.000 0.283 26 S C 0.730 175.325 174.600 -0.009 0.000 1.320 26 S CA -0.413 57.781 58.200 -0.010 0.000 1.058 26 S CB 0.495 63.685 63.200 -0.016 0.000 0.882 26 S HN 0.311 nan 8.310 nan 0.000 0.498 27 S N 2.875 118.568 115.700 -0.012 0.000 2.540 27 S HA 0.467 4.937 4.470 0.001 0.000 0.218 27 S C 0.247 174.840 174.600 -0.012 0.000 0.977 27 S CA 0.047 58.241 58.200 -0.010 0.000 0.918 27 S CB 0.281 63.475 63.200 -0.010 0.000 0.806 27 S HN 0.865 nan 8.310 nan 0.000 0.496 28 A N 1.727 124.535 122.820 -0.019 0.000 2.469 28 A HA 0.792 5.113 4.320 0.001 0.000 0.299 28 A C -1.153 176.414 177.584 -0.027 0.000 1.098 28 A CA -0.892 51.130 52.037 -0.025 0.000 0.737 28 A CB 1.258 20.234 19.000 -0.040 0.000 1.312 28 A HN 0.309 nan 8.150 nan 0.000 0.414 29 Q N 1.139 120.924 119.800 -0.025 0.000 2.315 29 Q HA 0.602 4.942 4.340 0.001 0.000 0.273 29 Q C -1.324 174.655 176.000 -0.035 0.000 1.053 29 Q CA -0.875 54.913 55.803 -0.025 0.000 0.817 29 Q CB 1.675 30.409 28.738 -0.008 0.000 1.326 29 Q HN 0.474 nan 8.270 nan 0.000 0.423 30 I N 2.741 123.281 120.570 -0.050 0.000 2.363 30 I HA 0.059 4.229 4.170 0.001 0.000 0.292 30 I C 0.122 176.216 176.117 -0.038 0.000 1.075 30 I CA 0.101 61.362 61.300 -0.065 0.000 1.333 30 I CB 0.308 38.255 38.000 -0.088 0.000 1.415 30 I HN 0.846 nan 8.210 nan 0.000 0.502 31 D N 5.996 126.378 120.400 -0.029 0.000 2.392 31 D HA 0.284 4.925 4.640 0.001 0.000 0.206 31 D C 0.578 176.849 176.300 -0.049 0.000 1.046 31 D CA 0.655 54.673 54.000 0.030 0.000 0.865 31 D CB 1.947 42.821 40.800 0.124 0.000 0.969 31 D HN 0.446 nan 8.370 nan 0.000 0.509 32 I N 0.436 120.896 120.570 -0.184 0.000 2.828 32 I HA 0.156 4.326 4.170 0.001 0.000 0.295 32 I C -2.044 173.914 176.117 -0.265 0.000 1.459 32 I CA -0.662 60.430 61.300 -0.347 0.000 1.015 32 I CB 2.459 39.946 38.000 -0.855 0.000 1.345 32 I HN -0.420 nan 8.210 nan 0.000 0.449 33 V N 7.430 127.209 119.914 -0.225 0.000 2.487 33 V HA 0.538 4.658 4.120 0.001 0.000 0.298 33 V C -0.308 175.691 176.094 -0.158 0.000 1.028 33 V CA -0.388 61.813 62.300 -0.166 0.000 0.860 33 V CB 1.724 33.486 31.823 -0.102 0.000 0.991 33 V HN 0.410 nan 8.190 nan 0.000 0.427 34 I N 3.616 124.094 120.570 -0.153 0.000 2.389 34 I HA 0.488 4.658 4.170 0.001 0.000 0.288 34 I C 0.027 176.133 176.117 -0.018 0.000 0.999 34 I CA -0.126 61.106 61.300 -0.113 0.000 1.129 34 I CB 2.002 39.891 38.000 -0.186 0.000 1.288 34 I HN 0.604 nan 8.210 nan 0.000 0.444 35 S N 3.469 119.204 115.700 0.058 0.000 2.537 35 S HA 0.323 4.794 4.470 0.001 0.000 0.301 35 S C 0.504 175.240 174.600 0.228 0.000 1.092 35 S CA -0.744 57.546 58.200 0.149 0.000 1.048 35 S CB 1.031 64.295 63.200 0.106 0.000 1.053 35 S HN 0.773 nan 8.310 nan 0.000 0.501 36 N N 2.706 121.601 118.700 0.325 0.000 2.280 36 N HA 0.198 4.938 4.740 0.001 0.000 0.192 36 N C -0.227 175.427 175.510 0.240 0.000 1.109 36 N CA -0.133 53.135 53.050 0.363 0.000 0.855 36 N CB 0.196 38.946 38.487 0.437 0.000 0.974 36 N HN 0.303 nan 8.380 nan 0.000 0.482 37 K N 0.442 120.941 120.400 0.164 0.000 2.471 37 K HA 0.562 4.882 4.320 0.001 0.000 0.252 37 K C -1.137 175.510 176.600 0.079 0.000 0.938 37 K CA -0.877 55.474 56.287 0.106 0.000 0.796 37 K CB 2.156 34.706 32.500 0.084 0.000 1.161 37 K HN 0.183 nan 8.250 nan 0.000 0.425 38 A N 1.745 124.599 122.820 0.057 0.000 2.351 38 A HA 0.559 4.880 4.320 0.001 0.000 0.257 38 A C 0.741 178.346 177.584 0.034 0.000 1.087 38 A CA 0.691 52.754 52.037 0.044 0.000 0.798 38 A CB 0.145 19.164 19.000 0.032 0.000 1.033 38 A HN 1.175 nan 8.150 nan 0.000 0.488 39 A N -0.320 122.518 122.820 0.030 0.000 2.899 39 A HA -0.068 4.252 4.320 0.001 0.000 0.257 39 A C 0.684 178.283 177.584 0.024 0.000 1.335 39 A CA 0.984 53.035 52.037 0.023 0.000 0.924 39 A CB -2.943 16.067 19.000 0.017 0.000 1.105 39 A HN 2.366 nan 8.150 nan 0.000 0.765 40 V N -3.720 116.212 119.914 0.030 0.000 2.904 40 V HA 0.798 4.918 4.120 0.001 0.000 0.305 40 V C 1.566 177.676 176.094 0.027 0.000 1.067 40 V CA 0.177 62.495 62.300 0.031 0.000 1.044 40 V CB 1.126 32.973 31.823 0.040 0.000 1.050 40 V HN 1.582 nan 8.190 nan 0.000 0.475 41 A N 2.227 125.062 122.820 0.025 0.000 2.066 41 A HA 0.161 4.481 4.320 0.001 0.000 0.218 41 A C 2.066 179.662 177.584 0.020 0.000 1.157 41 A CA 1.445 53.494 52.037 0.021 0.000 0.670 41 A CB -1.110 17.902 19.000 0.020 0.000 0.804 41 A HN 1.394 nan 8.150 nan 0.000 0.453 42 G N -0.047 108.769 108.800 0.026 0.000 2.422 42 G HA2 -0.130 3.830 3.960 0.001 0.000 0.218 42 G HA3 -0.130 3.830 3.960 0.001 0.000 0.218 42 G C 1.480 176.386 174.900 0.011 0.000 1.140 42 G CA 0.909 46.023 45.100 0.022 0.000 0.775 42 G HN 0.442 nan 8.290 nan 0.000 0.545 43 L N 0.504 121.736 121.223 0.015 0.000 2.046 43 L HA -0.071 4.269 4.340 0.001 0.000 0.208 43 L C 2.429 179.301 176.870 0.004 0.000 1.077 43 L CA 1.258 56.103 54.840 0.008 0.000 0.747 43 L CB -0.335 41.734 42.059 0.017 0.000 0.896 43 L HN 0.161 nan 8.230 nan 0.000 0.432 44 D N -0.032 120.373 120.400 0.007 0.000 2.178 44 D HA -0.154 4.487 4.640 0.001 0.000 0.202 44 D C 2.120 178.419 176.300 -0.001 0.000 0.974 44 D CA 0.969 54.971 54.000 0.004 0.000 0.841 44 D CB 0.060 40.864 40.800 0.007 0.000 0.953 44 D HN 0.318 nan 8.370 nan 0.000 0.478 45 K N 0.864 121.263 120.400 -0.002 0.000 2.002 45 K HA -0.108 4.212 4.320 0.001 0.000 0.209 45 K C 2.228 178.818 176.600 -0.017 0.000 1.048 45 K CA 1.149 57.430 56.287 -0.010 0.000 0.930 45 K CB -0.080 32.413 32.500 -0.011 0.000 0.714 45 K HN -0.016 nan 8.250 nan 0.000 0.438 46 A N 1.582 124.391 122.820 -0.019 0.000 1.865 46 A HA -0.244 4.076 4.320 0.001 0.000 0.217 46 A C 1.936 179.509 177.584 -0.018 0.000 1.191 46 A CA 1.791 53.812 52.037 -0.027 0.000 0.623 46 A CB -0.554 18.426 19.000 -0.034 0.000 0.826 46 A HN 0.343 nan 8.150 nan 0.000 0.444 47 E N -0.769 119.425 120.200 -0.010 0.000 2.118 47 E HA -0.198 4.152 4.350 0.001 0.000 0.195 47 E C 2.332 178.930 176.600 -0.003 0.000 0.992 47 E CA 1.136 57.534 56.400 -0.003 0.000 0.804 47 E CB -0.158 29.544 29.700 0.002 0.000 0.741 47 E HN 0.521 nan 8.360 nan 0.000 0.458 48 R N 0.114 120.611 120.500 -0.005 0.000 2.096 48 R HA -0.072 4.269 4.340 0.001 0.000 0.235 48 R C 2.113 178.408 176.300 -0.009 0.000 1.127 48 R CA 1.088 57.185 56.100 -0.006 0.000 0.968 48 R CB -0.139 30.157 30.300 -0.007 0.000 0.861 48 R HN 0.075 nan 8.270 nan 0.000 0.440 49 A N 0.019 122.830 122.820 -0.014 0.000 2.206 49 A HA 0.149 4.470 4.320 0.001 0.000 0.211 49 A C 1.289 178.866 177.584 -0.011 0.000 1.158 49 A CA 0.768 52.795 52.037 -0.017 0.000 0.761 49 A CB -0.206 18.777 19.000 -0.027 0.000 0.801 49 A HN 0.449 nan 8.150 nan 0.000 0.473 50 G N -0.649 108.148 108.800 -0.005 0.000 2.221 50 G HA2 -0.228 3.732 3.960 0.001 0.000 0.265 50 G HA3 -0.228 3.732 3.960 0.001 0.000 0.265 50 G C -0.071 174.833 174.900 0.006 0.000 1.041 50 G CA 0.439 45.540 45.100 0.003 0.000 0.807 50 G HN 0.521 nan 8.290 nan 0.000 0.502 51 I N 0.675 121.244 120.570 -0.002 0.000 2.354 51 I HA 0.301 4.471 4.170 0.001 0.000 0.292 51 I C -1.855 174.260 176.117 -0.004 0.000 0.989 51 I CA -2.599 58.698 61.300 -0.005 0.000 1.188 51 I CB 1.744 39.724 38.000 -0.032 0.000 1.342 51 I HN -0.150 nan 8.210 nan 0.000 0.457 52 P HA -0.013 nan 4.420 nan 0.000 0.264 52 P C -0.533 176.731 177.300 -0.061 0.000 1.179 52 P CA 0.223 63.342 63.100 0.031 0.000 0.763 52 P CB 0.347 32.141 31.700 0.156 0.000 0.806 53 T N 0.847 115.379 114.554 -0.036 0.000 2.916 53 T HA 0.779 5.129 4.350 0.001 0.000 0.292 53 T C -0.540 174.135 174.700 -0.041 0.000 1.055 53 T CA -1.050 61.012 62.100 -0.062 0.000 1.009 53 T CB 1.832 70.685 68.868 -0.025 0.000 1.118 53 T HN 0.117 nan 8.240 nan 0.000 0.497 54 R N 0.544 121.013 120.500 -0.052 0.000 2.725 54 R HA 0.698 5.038 4.340 0.001 0.000 0.277 54 R C -1.557 174.758 176.300 0.023 0.000 0.987 54 R CA -0.878 55.220 56.100 -0.004 0.000 0.901 54 R CB 2.279 32.568 30.300 -0.018 0.000 1.207 54 R HN 0.622 nan 8.270 nan 0.000 0.463 55 V N 3.897 123.848 119.914 0.060 0.000 2.378 55 V HA 0.513 4.633 4.120 0.001 0.000 0.288 55 V C 0.006 176.185 176.094 0.142 0.000 1.016 55 V CA -0.591 61.766 62.300 0.095 0.000 0.840 55 V CB 1.593 33.464 31.823 0.081 0.000 0.994 55 V HN 0.543 nan 8.190 nan 0.000 0.431 56 I N 4.450 125.146 120.570 0.211 0.000 2.437 56 I HA 0.333 4.504 4.170 0.001 0.000 0.279 56 I C 0.069 176.451 176.117 0.442 0.000 1.028 56 I CA -0.425 61.073 61.300 0.330 0.000 1.142 56 I CB 1.294 39.474 38.000 0.300 0.000 1.266 56 I HN 0.484 nan 8.210 nan 0.000 0.461 57 N N 5.617 124.502 118.700 0.309 0.000 2.431 57 N HA -0.045 4.695 4.740 0.001 0.000 0.265 57 N C 1.387 176.979 175.510 0.136 0.000 1.184 57 N CA 0.170 53.312 53.050 0.154 0.000 0.943 57 N CB 0.580 39.078 38.487 0.020 0.000 1.080 57 N HN 0.529 nan 8.380 nan 0.000 0.477 58 H N 3.240 122.189 119.070 -0.202 0.000 2.521 58 H HA 0.015 4.571 4.556 0.001 0.000 0.286 58 H C 0.434 175.639 175.328 -0.205 0.000 1.034 58 H CA 0.893 56.547 56.048 -0.656 0.000 1.278 58 H CB 0.297 29.244 29.762 -1.358 0.000 1.386 58 H HN 0.497 nan 8.280 nan 0.000 0.567 59 K N 0.665 120.671 120.400 -0.657 0.000 2.365 59 K HA 0.079 4.399 4.320 0.001 0.000 0.199 59 K C 2.004 178.483 176.600 -0.202 0.000 1.045 59 K CA 0.317 56.353 56.287 -0.418 0.000 0.962 59 K CB 0.239 32.482 32.500 -0.427 0.000 0.759 59 K HN 0.295 nan 8.250 nan 0.000 0.469 60 L N 0.100 121.213 121.223 -0.183 0.000 2.552 60 L HA -0.007 4.333 4.340 0.001 0.000 0.227 60 L C 0.122 176.751 176.870 -0.401 0.000 1.146 60 L CA 0.319 54.980 54.840 -0.298 0.000 0.858 60 L CB -0.093 41.727 42.059 -0.398 0.000 0.969 60 L HN 0.046 nan 8.230 nan 0.000 0.451 61 Y N -0.042 120.250 120.300 -0.014 0.000 2.420 61 Y HA 0.198 4.749 4.550 0.001 0.000 0.334 61 Y C 1.315 177.229 175.900 0.024 0.000 1.094 61 Y CA -1.184 56.943 58.100 0.043 0.000 1.126 61 Y CB 1.010 39.552 38.460 0.136 0.000 1.217 61 Y HN -0.138 nan 8.280 nan 0.000 0.462 62 K N 0.807 121.316 120.400 0.183 0.000 2.155 62 K HA -0.033 4.288 4.320 0.001 0.000 0.203 62 K C -0.492 176.176 176.600 0.112 0.000 1.052 62 K CA 0.975 57.327 56.287 0.107 0.000 0.948 62 K CB -0.377 32.175 32.500 0.085 0.000 0.728 62 K HN 0.817 nan 8.250 nan 0.000 0.448 63 N N -0.936 117.857 118.700 0.154 0.000 2.732 63 N HA 0.247 4.987 4.740 0.001 0.000 0.259 63 N C 0.140 175.746 175.510 0.161 0.000 1.402 63 N CA -1.002 52.125 53.050 0.128 0.000 0.829 63 N CB 1.006 39.552 38.487 0.099 0.000 1.495 63 N HN -0.269 nan 8.380 nan 0.000 0.511 64 R N -0.410 120.172 120.500 0.137 0.000 2.105 64 R HA -0.077 4.264 4.340 0.001 0.000 0.239 64 R C 1.317 177.702 176.300 0.143 0.000 1.135 64 R CA 1.478 57.681 56.100 0.173 0.000 0.967 64 R CB -0.767 29.610 30.300 0.127 0.000 0.861 64 R HN 0.390 nan 8.270 nan 0.000 0.442 65 V N 1.220 121.197 119.914 0.105 0.000 2.332 65 V HA -0.251 3.869 4.120 0.001 0.000 0.248 65 V C 2.086 178.212 176.094 0.054 0.000 1.055 65 V CA 1.897 64.246 62.300 0.081 0.000 1.038 65 V CB -0.367 31.507 31.823 0.085 0.000 0.651 65 V HN 0.342 nan 8.190 nan 0.000 0.450 66 E N -1.053 119.194 120.200 0.079 0.000 2.152 66 E HA -0.171 4.179 4.350 0.001 0.000 0.192 66 E C 1.952 178.447 176.600 -0.176 0.000 0.983 66 E CA 1.024 57.459 56.400 0.058 0.000 0.818 66 E CB -0.140 29.680 29.700 0.200 0.000 0.758 66 E HN 0.600 nan 8.360 nan 0.000 0.467 67 F N 2.384 122.092 119.950 -0.403 0.000 2.075 67 F HA -0.229 4.298 4.527 0.001 0.000 0.297 67 F C 1.575 177.110 175.800 -0.442 0.000 1.113 67 F CA 1.750 59.319 58.000 -0.718 0.000 1.218 67 F CB -0.315 38.494 39.000 -0.318 0.000 0.984 67 F HN -0.044 nan 8.300 nan 0.000 0.472 68 D N -0.234 119.830 120.400 -0.559 0.000 2.144 68 D HA -0.149 4.491 4.640 0.001 0.000 0.199 68 D C 2.457 178.578 176.300 -0.299 0.000 0.984 68 D CA 1.522 55.111 54.000 -0.684 0.000 0.834 68 D CB -0.602 39.902 40.800 -0.493 0.000 0.955 68 D HN 0.294 nan 8.370 nan 0.000 0.465 69 S N 0.427 116.049 115.700 -0.130 0.000 2.382 69 S HA -0.104 4.367 4.470 0.001 0.000 0.228 69 S C 2.100 176.671 174.600 -0.048 0.000 1.027 69 S CA 0.984 59.184 58.200 -0.001 0.000 0.991 69 S CB -0.124 63.092 63.200 0.027 0.000 0.823 69 S HN 0.391 nan 8.310 nan 0.000 0.469 70 A N 1.322 124.026 122.820 -0.193 0.000 1.898 70 A HA -0.012 4.308 4.320 0.001 0.000 0.216 70 A C 2.038 179.535 177.584 -0.145 0.000 1.181 70 A CA 1.055 53.006 52.037 -0.143 0.000 0.620 70 A CB -0.629 18.236 19.000 -0.226 0.000 0.819 70 A HN 0.474 nan 8.150 nan 0.000 0.442 71 I N -0.371 120.006 120.570 -0.321 0.000 2.179 71 I HA -0.261 3.909 4.170 0.001 0.000 0.242 71 I C 2.277 178.381 176.117 -0.022 0.000 1.088 71 I CA 1.935 63.070 61.300 -0.274 0.000 1.357 71 I CB -0.378 37.278 38.000 -0.573 0.000 1.051 71 I HN 0.344 nan 8.210 nan 0.000 0.409 72 D N 0.792 121.281 120.400 0.149 0.000 2.149 72 D HA -0.191 4.449 4.640 0.001 0.000 0.198 72 D C 2.293 178.710 176.300 0.195 0.000 0.990 72 D CA 1.029 55.218 54.000 0.315 0.000 0.839 72 D CB -0.018 41.027 40.800 0.408 0.000 0.948 72 D HN 0.200 nan 8.370 nan 0.000 0.460 73 L N -0.225 121.070 121.223 0.121 0.000 2.013 73 L HA -0.196 4.144 4.340 0.001 0.000 0.212 73 L C 2.291 179.239 176.870 0.130 0.000 1.073 73 L CA 1.105 56.010 54.840 0.109 0.000 0.753 73 L CB -0.286 41.824 42.059 0.086 0.000 0.890 73 L HN 0.097 nan 8.230 nan 0.000 0.432 74 V N 0.011 119.995 119.914 0.116 0.000 2.358 74 V HA -0.290 3.830 4.120 0.001 0.000 0.246 74 V C 2.428 178.650 176.094 0.212 0.000 1.047 74 V CA 1.405 63.803 62.300 0.162 0.000 1.035 74 V CB -0.323 31.540 31.823 0.066 0.000 0.658 74 V HN 0.371 nan 8.190 nan 0.000 0.452 75 L N -0.113 121.188 121.223 0.130 0.000 2.042 75 L HA -0.195 4.145 4.340 0.001 0.000 0.210 75 L C 2.695 179.720 176.870 0.258 0.000 1.076 75 L CA 1.698 56.630 54.840 0.154 0.000 0.749 75 L CB -0.756 41.367 42.059 0.107 0.000 0.893 75 L HN 0.409 nan 8.230 nan 0.000 0.432 76 E N -0.074 120.267 120.200 0.235 0.000 2.152 76 E HA -0.246 4.105 4.350 0.001 0.000 0.192 76 E C 1.961 178.644 176.600 0.137 0.000 0.983 76 E CA 0.885 57.389 56.400 0.173 0.000 0.818 76 E CB -0.122 29.650 29.700 0.120 0.000 0.758 76 E HN 0.554 nan 8.360 nan 0.000 0.467 77 E N 0.277 120.572 120.200 0.158 0.000 2.077 77 E HA -0.160 4.191 4.350 0.001 0.000 0.193 77 E C 1.118 177.716 176.600 -0.004 0.000 0.989 77 E CA 0.814 57.264 56.400 0.083 0.000 0.800 77 E CB -0.018 29.764 29.700 0.136 0.000 0.746 77 E HN 0.150 nan 8.360 nan 0.000 0.452 78 F N 0.772 120.740 119.950 0.030 0.000 2.773 78 F HA 0.164 4.691 4.527 0.000 0.000 0.304 78 F C 0.648 176.467 175.800 0.031 0.000 1.129 78 F CA 0.276 58.289 58.000 0.022 0.000 1.378 78 F CB 0.296 39.300 39.000 0.007 0.000 1.095 78 F HN -0.213 nan 8.300 nan 0.000 0.565 79 S N 1.286 117.082 115.700 0.161 0.000 3.550 79 S HA -0.178 4.292 4.470 0.001 0.000 0.372 79 S C 0.225 174.918 174.600 0.156 0.000 0.966 79 S CA -0.137 58.137 58.200 0.123 0.000 1.229 79 S CB -1.763 61.473 63.200 0.060 0.000 0.917 79 S HN 0.104 nan 8.310 nan 0.000 0.496 80 I N 2.074 122.775 120.570 0.219 0.000 2.496 80 I HA 0.117 4.287 4.170 0.001 0.000 0.285 80 I C 1.481 177.776 176.117 0.298 0.000 1.080 80 I CA 0.012 61.438 61.300 0.210 0.000 1.404 80 I CB 0.694 38.773 38.000 0.132 0.000 1.403 80 I HN 0.268 nan 8.210 nan 0.000 0.539 81 D N 5.787 126.309 120.400 0.203 0.000 2.262 81 D HA 0.208 4.849 4.640 0.001 0.000 0.212 81 D C 0.521 176.998 176.300 0.295 0.000 0.964 81 D CA 1.112 55.237 54.000 0.209 0.000 0.875 81 D CB 1.079 41.939 40.800 0.101 0.000 0.996 81 D HN 0.344 nan 8.370 nan 0.000 0.497 82 I N 1.038 121.712 120.570 0.174 0.000 2.582 82 I HA 0.187 4.357 4.170 0.001 0.000 0.292 82 I C -0.874 175.210 176.117 -0.054 0.000 1.066 82 I CA -0.832 60.535 61.300 0.113 0.000 1.053 82 I CB 3.261 41.303 38.000 0.069 0.000 1.241 82 I HN -0.372 nan 8.210 nan 0.000 0.421 83 V N 4.522 124.364 119.914 -0.120 0.000 2.435 83 V HA 0.387 4.507 4.120 0.001 0.000 0.290 83 V C -0.539 175.493 176.094 -0.103 0.000 1.030 83 V CA -0.509 61.648 62.300 -0.238 0.000 0.881 83 V CB 1.605 33.150 31.823 -0.463 0.000 0.983 83 V HN 0.773 nan 8.190 nan 0.000 0.445 84 C N 5.885 125.117 119.300 -0.114 0.000 2.345 84 C HA 0.584 5.044 4.460 0.001 0.000 0.323 84 C C 0.058 175.062 174.990 0.023 0.000 1.276 84 C CA -0.871 58.143 59.018 -0.006 0.000 1.543 84 C CB 0.618 28.255 27.740 -0.173 0.000 2.211 84 C HN 0.728 nan 8.230 nan 0.000 0.493 85 L N 3.599 124.913 121.223 0.152 0.000 2.260 85 L HA 0.560 4.901 4.340 0.001 0.000 0.289 85 L C 0.465 177.516 176.870 0.301 0.000 1.057 85 L CA 0.033 54.960 54.840 0.145 0.000 0.811 85 L CB 0.651 42.797 42.059 0.144 0.000 1.184 85 L HN 0.804 nan 8.230 nan 0.000 0.429 86 A N 2.621 125.595 122.820 0.256 0.000 2.664 86 A HA 0.589 4.910 4.320 0.001 0.000 0.338 86 A C 0.883 178.591 177.584 0.207 0.000 1.280 86 A CA 0.076 52.291 52.037 0.297 0.000 0.809 86 A CB 0.566 19.710 19.000 0.240 0.000 1.114 86 A HN 1.006 nan 8.150 nan 0.000 0.479 87 G N 0.733 109.640 108.800 0.179 0.000 2.179 87 G HA2 -0.264 3.696 3.960 0.001 0.000 0.257 87 G HA3 -0.264 3.696 3.960 0.001 0.000 0.257 87 G C 0.003 174.999 174.900 0.160 0.000 1.010 87 G CA 0.454 45.634 45.100 0.134 0.000 0.736 87 G HN 1.211 nan 8.290 nan 0.000 0.513 88 F N 0.706 120.679 119.950 0.037 0.000 2.495 88 F HA 0.608 5.135 4.527 0.001 0.000 0.365 88 F C 1.179 176.984 175.800 0.008 0.000 1.090 88 F CA -0.802 57.209 58.000 0.018 0.000 1.235 88 F CB 0.584 39.593 39.000 0.014 0.000 1.119 88 F HN 0.037 nan 8.300 nan 0.000 0.562 89 M N 5.661 124.908 119.600 -0.589 0.000 2.412 89 M HA 0.235 4.715 4.480 0.001 0.000 0.315 89 M C -0.361 175.623 176.300 -0.526 0.000 1.092 89 M CA 0.085 55.143 55.300 -0.403 0.000 0.974 89 M CB -0.170 32.282 32.600 -0.247 0.000 1.437 89 M HN 0.322 nan 8.290 nan 0.000 0.524 90 R N 1.319 121.279 120.500 -0.900 0.000 2.255 90 R HA 0.444 4.785 4.340 0.001 0.000 0.326 90 R C -0.240 175.945 176.300 -0.192 0.000 0.986 90 R CA -0.793 54.962 56.100 -0.574 0.000 0.847 90 R CB 1.138 31.076 30.300 -0.604 0.000 1.111 90 R HN 0.050 nan 8.270 nan 0.000 0.452 91 I N 4.982 125.503 120.570 -0.082 0.000 2.598 91 I HA 0.028 4.199 4.170 0.001 0.000 0.284 91 I C 0.862 177.029 176.117 0.083 0.000 1.140 91 I CA -0.214 61.103 61.300 0.028 0.000 1.420 91 I CB -0.342 37.668 38.000 0.018 0.000 1.387 91 I HN 0.338 nan 8.210 nan 0.000 0.553 92 L N 5.816 127.119 121.223 0.132 0.000 2.375 92 L HA 0.270 4.611 4.340 0.001 0.000 0.271 92 L C 0.952 177.902 176.870 0.133 0.000 1.107 92 L CA -0.362 54.549 54.840 0.118 0.000 0.806 92 L CB 0.985 43.130 42.059 0.143 0.000 1.146 92 L HN 0.749 nan 8.230 nan 0.000 0.447 93 S N 0.731 116.506 115.700 0.126 0.000 2.614 93 S HA 0.219 4.689 4.470 0.001 0.000 0.265 93 S C 1.243 175.947 174.600 0.173 0.000 1.303 93 S CA -0.277 58.004 58.200 0.135 0.000 1.000 93 S CB 1.296 64.568 63.200 0.120 0.000 0.935 93 S HN 0.790 nan 8.310 nan 0.000 0.551 94 G N 1.545 110.423 108.800 0.130 0.000 2.553 94 G HA2 -0.155 3.806 3.960 0.001 0.000 0.218 94 G HA3 -0.155 3.806 3.960 0.001 0.000 0.218 94 G C -1.048 173.929 174.900 0.127 0.000 1.195 94 G CA 1.112 46.281 45.100 0.115 0.000 0.779 94 G HN 0.679 nan 8.290 nan 0.000 0.577 95 P HA -0.011 nan 4.420 nan 0.000 0.217 95 P C 1.567 178.959 177.300 0.153 0.000 1.151 95 P CA 0.439 63.603 63.100 0.107 0.000 0.828 95 P CB -0.097 31.659 31.700 0.093 0.000 0.788 96 F N 0.531 120.538 119.950 0.094 0.000 2.075 96 F HA -0.205 4.322 4.527 0.000 0.000 0.297 96 F C 2.033 177.972 175.800 0.230 0.000 1.113 96 F CA 1.441 59.544 58.000 0.172 0.000 1.218 96 F CB -0.883 38.186 39.000 0.115 0.000 0.984 96 F HN -0.324 nan 8.300 nan 0.000 0.472 97 V N 0.492 120.630 119.914 0.373 0.000 2.332 97 V HA -0.359 3.762 4.120 0.001 0.000 0.248 97 V C 2.449 178.610 176.094 0.111 0.000 1.055 97 V CA 2.354 64.805 62.300 0.251 0.000 1.038 97 V CB -0.835 31.122 31.823 0.223 0.000 0.651 97 V HN 0.467 nan 8.190 nan 0.000 0.450 98 Q N -0.108 119.731 119.800 0.066 0.000 2.050 98 Q HA -0.276 4.064 4.340 0.001 0.000 0.202 98 Q C 2.461 178.404 176.000 -0.094 0.000 0.980 98 Q CA 2.122 57.921 55.803 -0.007 0.000 0.840 98 Q CB -0.131 28.606 28.738 -0.003 0.000 0.898 98 Q HN 0.626 nan 8.270 nan 0.000 0.424 99 K N -0.585 119.720 120.400 -0.158 0.000 2.057 99 K HA -0.172 4.148 4.320 0.001 0.000 0.207 99 K C 1.050 177.320 176.600 -0.550 0.000 1.049 99 K CA 1.409 57.472 56.287 -0.374 0.000 0.931 99 K CB -0.118 32.102 32.500 -0.466 0.000 0.714 99 K HN 0.251 nan 8.250 nan 0.000 0.440 100 W N 1.911 123.036 121.300 -0.292 0.000 3.388 100 W HA 0.169 4.829 4.660 0.000 0.000 0.324 100 W C 0.127 176.557 176.519 -0.148 0.000 1.250 100 W CA -0.640 56.547 57.345 -0.263 0.000 1.809 100 W CB -0.117 29.099 29.460 -0.406 0.000 1.083 100 W HN 0.068 nan 8.180 nan 0.000 0.685 101 N N 1.049 119.733 118.700 -0.027 0.000 2.411 101 N HA 0.070 4.810 4.740 0.001 0.000 0.265 101 N C 1.248 176.662 175.510 -0.161 0.000 1.266 101 N CA 1.548 54.558 53.050 -0.067 0.000 0.889 101 N CB 0.506 38.938 38.487 -0.091 0.000 1.069 101 N HN 0.372 nan 8.380 nan 0.000 0.476 102 G N 3.372 111.989 108.800 -0.305 0.000 2.179 102 G HA2 -0.220 3.740 3.960 0.001 0.000 0.260 102 G HA3 -0.220 3.740 3.960 0.001 0.000 0.260 102 G C 0.607 175.433 174.900 -0.124 0.000 0.977 102 G CA 0.075 44.833 45.100 -0.571 0.000 0.641 102 G HN 0.638 nan 8.290 nan 0.000 0.533 103 K N -1.058 119.418 120.400 0.126 0.000 2.520 103 K HA 0.385 4.705 4.320 0.001 0.000 0.206 103 K C 0.341 177.131 176.600 0.317 0.000 1.122 103 K CA 0.007 56.456 56.287 0.271 0.000 1.045 103 K CB 0.843 33.514 32.500 0.284 0.000 0.932 103 K HN 0.543 nan 8.250 nan 0.000 0.571 104 M N 2.105 121.907 119.600 0.336 0.000 2.197 104 M HA 0.409 4.890 4.480 0.001 0.000 0.301 104 M C -1.629 174.803 176.300 0.221 0.000 0.987 104 M CA -0.640 54.789 55.300 0.215 0.000 0.921 104 M CB 1.153 33.851 32.600 0.163 0.000 1.569 104 M HN -0.128 nan 8.290 nan 0.000 0.431 105 L N 2.886 124.169 121.223 0.100 0.000 2.330 105 L HA 0.696 5.036 4.340 0.001 0.000 0.271 105 L C -0.800 176.049 176.870 -0.036 0.000 1.013 105 L CA -1.023 53.810 54.840 -0.010 0.000 0.816 105 L CB 1.803 43.873 42.059 0.019 0.000 1.287 105 L HN 0.711 nan 8.230 nan 0.000 0.435 106 N N 0.910 119.416 118.700 -0.323 0.000 2.229 106 N HA 0.589 5.330 4.740 0.001 0.000 0.298 106 N C -1.563 173.588 175.510 -0.598 0.000 1.114 106 N CA -0.540 52.281 53.050 -0.381 0.000 0.776 106 N CB 2.343 40.591 38.487 -0.398 0.000 1.501 106 N HN 0.610 nan 8.380 nan 0.000 0.474 107 I N 1.794 122.005 120.570 -0.599 0.000 2.377 107 I HA 0.396 4.566 4.170 0.001 0.000 0.293 107 I C -1.151 174.901 176.117 -0.109 0.000 0.987 107 I CA -0.352 60.618 61.300 -0.550 0.000 1.185 107 I CB 0.791 38.246 38.000 -0.909 0.000 1.341 107 I HN 0.722 nan 8.210 nan 0.000 0.455 108 H N 7.972 126.992 119.070 -0.084 0.000 2.589 108 H HA 0.577 5.133 4.556 0.001 0.000 0.351 108 H C -2.495 172.812 175.328 -0.036 0.000 1.074 108 H CA -2.246 53.796 56.048 -0.009 0.000 1.203 108 H CB 2.189 31.998 29.762 0.078 0.000 1.558 108 H HN 0.314 nan 8.280 nan 0.000 0.522 109 P HA 0.106 nan 4.420 nan 0.000 0.226 109 P C -1.034 176.039 177.300 -0.378 0.000 1.758 109 P CA 0.063 62.927 63.100 -0.393 0.000 0.896 109 P CB -0.312 31.114 31.700 -0.457 0.000 1.784 110 S N -0.496 115.097 115.700 -0.177 0.000 2.656 110 S HA 0.474 4.945 4.470 0.001 0.000 0.273 110 S C -0.883 173.813 174.600 0.160 0.000 1.168 110 S CA -0.919 57.339 58.200 0.097 0.000 0.817 110 S CB 0.840 64.207 63.200 0.279 0.000 1.146 110 S HN -0.031 nan 8.310 nan 0.000 0.475 111 L N 2.289 123.589 121.223 0.129 0.000 2.358 111 L HA 0.368 4.708 4.340 0.001 0.000 0.274 111 L C -0.298 176.579 176.870 0.012 0.000 1.136 111 L CA -0.527 54.351 54.840 0.063 0.000 0.970 111 L CB -0.094 41.987 42.059 0.036 0.000 1.314 111 L HN 0.545 nan 8.230 nan 0.000 0.427 112 L N 5.142 126.378 121.223 0.021 0.000 2.506 112 L HA 0.029 4.370 4.340 0.001 0.000 0.281 112 L C -0.802 176.020 176.870 -0.080 0.000 1.228 112 L CA -0.917 53.882 54.840 -0.068 0.000 0.850 112 L CB 0.326 42.303 42.059 -0.136 0.000 1.110 112 L HN 0.415 nan 8.230 nan 0.000 0.496 113 P HA 0.024 nan 4.420 nan 0.000 0.249 113 P C 0.160 177.351 177.300 -0.181 0.000 1.229 113 P CA 0.037 63.054 63.100 -0.139 0.000 0.788 113 P CB 0.351 31.982 31.700 -0.115 0.000 1.072 114 S N 0.934 116.484 115.700 -0.251 0.000 2.562 114 S HA 0.183 4.654 4.470 0.001 0.000 0.281 114 S C 0.062 174.481 174.600 -0.301 0.000 1.333 114 S CA 0.011 57.898 58.200 -0.522 0.000 1.052 114 S CB -0.647 62.019 63.200 -0.890 0.000 0.884 114 S HN 0.143 nan 8.310 nan 0.000 0.506 115 F N -0.333 119.633 119.950 0.027 0.000 2.983 115 F HA -0.185 4.342 4.527 0.000 0.000 0.288 115 F C 0.605 176.483 175.800 0.129 0.000 0.980 115 F CA -0.105 57.931 58.000 0.059 0.000 0.965 115 F CB -2.167 36.861 39.000 0.047 0.000 0.967 115 F HN 0.484 nan 8.300 nan 0.000 0.800 116 K N 0.714 121.185 120.400 0.119 0.000 2.414 116 K HA 0.440 4.760 4.320 0.001 0.000 0.272 116 K C 1.018 177.679 176.600 0.101 0.000 0.993 116 K CA 0.670 56.945 56.287 -0.020 0.000 0.964 116 K CB 0.462 32.912 32.500 -0.084 0.000 0.925 116 K HN 0.738 nan 8.250 nan 0.000 0.487 117 G N 0.153 109.019 108.800 0.110 0.000 2.541 117 G HA2 -0.213 3.747 3.960 0.001 0.000 0.686 117 G HA3 -0.213 3.747 3.960 0.001 0.000 0.686 117 G C 0.289 175.282 174.900 0.155 0.000 1.286 117 G CA -0.210 44.955 45.100 0.109 0.000 0.894 117 G HN 0.541 nan 8.290 nan 0.000 0.575 118 S N -0.770 114.971 115.700 0.068 0.000 2.562 118 S HA 0.057 4.527 4.470 0.001 0.000 0.221 118 S C 1.056 175.646 174.600 -0.016 0.000 0.975 118 S CA 1.127 59.343 58.200 0.028 0.000 0.918 118 S CB -0.106 63.098 63.200 0.006 0.000 0.772 118 S HN 1.517 nan 8.310 nan 0.000 0.531 119 N N 1.063 119.754 118.700 -0.015 0.000 2.535 119 N HA 0.465 5.205 4.740 0.001 0.000 0.294 119 N C 0.816 176.266 175.510 -0.100 0.000 1.408 119 N CA 0.121 53.143 53.050 -0.047 0.000 0.927 119 N CB 0.226 38.698 38.487 -0.026 0.000 1.276 119 N HN 0.251 nan 8.380 nan 0.000 0.505 120 A N 0.698 123.414 122.820 -0.173 0.000 1.908 120 A HA -0.217 4.104 4.320 0.001 0.000 0.218 120 A C 1.740 179.121 177.584 -0.339 0.000 1.181 120 A CA 1.217 53.122 52.037 -0.220 0.000 0.627 120 A CB -0.775 18.032 19.000 -0.321 0.000 0.818 120 A HN 0.457 nan 8.150 nan 0.000 0.445 121 H N -0.738 118.232 119.070 -0.168 0.000 2.321 121 H HA -0.107 4.449 4.556 0.001 0.000 0.300 121 H C 2.059 177.261 175.328 -0.210 0.000 1.087 121 H CA 1.583 57.524 56.048 -0.179 0.000 1.319 121 H CB -0.475 29.215 29.762 -0.120 0.000 1.379 121 H HN 0.699 nan 8.280 nan 0.000 0.501 122 E N 0.910 121.078 120.200 -0.053 0.000 2.085 122 E HA -0.201 4.149 4.350 0.001 0.000 0.194 122 E C 2.144 178.639 176.600 -0.175 0.000 0.994 122 E CA 0.990 57.338 56.400 -0.086 0.000 0.801 122 E CB 0.136 29.803 29.700 -0.053 0.000 0.743 122 E HN 0.530 nan 8.360 nan 0.000 0.453 123 Q N -0.346 119.294 119.800 -0.268 0.000 2.050 123 Q HA -0.173 4.167 4.340 0.001 0.000 0.202 123 Q C 2.183 177.720 176.000 -0.773 0.000 0.980 123 Q CA 1.374 56.931 55.803 -0.410 0.000 0.840 123 Q CB -0.162 28.358 28.738 -0.364 0.000 0.898 123 Q HN 0.277 nan 8.270 nan 0.000 0.424 124 A N 0.881 123.074 122.820 -1.045 0.000 1.883 124 A HA -0.187 4.133 4.320 0.001 0.000 0.217 124 A C 2.082 179.468 177.584 -0.329 0.000 1.186 124 A CA 1.257 52.747 52.037 -0.912 0.000 0.624 124 A CB -0.782 17.918 19.000 -0.500 0.000 0.822 124 A HN 0.291 nan 8.150 nan 0.000 0.444 125 L N -0.940 120.153 121.223 -0.216 0.000 2.017 125 L HA -0.210 4.131 4.340 0.001 0.000 0.208 125 L C 2.698 179.516 176.870 -0.087 0.000 1.073 125 L CA 1.926 56.701 54.840 -0.108 0.000 0.745 125 L CB -0.565 41.447 42.059 -0.079 0.000 0.894 125 L HN 0.626 nan 8.230 nan 0.000 0.432 126 E N -0.220 119.917 120.200 -0.105 0.000 2.110 126 E HA -0.199 4.151 4.350 0.001 0.000 0.193 126 E C 1.864 178.445 176.600 -0.030 0.000 0.988 126 E CA 1.647 58.010 56.400 -0.061 0.000 0.804 126 E CB 0.107 29.770 29.700 -0.062 0.000 0.745 126 E HN 0.368 nan 8.360 nan 0.000 0.458 127 T N -0.694 113.836 114.554 -0.039 0.000 2.995 127 T HA 0.047 4.397 4.350 0.001 0.000 0.269 127 T C 1.195 175.931 174.700 0.059 0.000 1.091 127 T CA 0.893 63.029 62.100 0.059 0.000 1.128 127 T CB -0.085 68.910 68.868 0.212 0.000 0.891 127 T HN 0.491 nan 8.240 nan 0.000 0.492 128 G N 1.834 110.647 108.800 0.022 0.000 2.147 128 G HA2 -0.238 3.723 3.960 0.001 0.000 0.244 128 G HA3 -0.238 3.723 3.960 0.001 0.000 0.244 128 G C 0.322 175.252 174.900 0.050 0.000 1.005 128 G CA 0.111 45.226 45.100 0.026 0.000 0.713 128 G HN 0.913 nan 8.290 nan 0.000 0.515 129 V N -1.595 118.369 119.914 0.084 0.000 2.963 129 V HA 0.686 4.806 4.120 0.001 0.000 0.306 129 V C 1.456 177.589 176.094 0.064 0.000 1.077 129 V CA 1.233 63.596 62.300 0.106 0.000 1.124 129 V CB 1.168 33.112 31.823 0.201 0.000 0.987 129 V HN 1.053 nan 8.190 nan 0.000 0.487 130 T N -0.108 114.479 114.554 0.055 0.000 3.022 130 T HA 0.295 4.646 4.350 0.001 0.000 0.250 130 T C 0.338 175.063 174.700 0.042 0.000 1.060 130 T CA 0.214 62.336 62.100 0.037 0.000 1.013 130 T CB 0.113 68.997 68.868 0.027 0.000 0.982 130 T HN 0.631 nan 8.240 nan 0.000 0.508 131 V N 1.380 121.329 119.914 0.059 0.000 2.531 131 V HA 0.659 4.779 4.120 0.001 0.000 0.301 131 V C 0.067 176.220 176.094 0.098 0.000 1.034 131 V CA -0.593 61.744 62.300 0.061 0.000 0.865 131 V CB 1.508 33.359 31.823 0.046 0.000 0.995 131 V HN 0.460 nan 8.190 nan 0.000 0.424 132 T N 2.643 117.256 114.554 0.098 0.000 2.572 132 T HA 0.964 5.314 4.350 0.001 0.000 0.244 132 T C 0.033 174.792 174.700 0.099 0.000 0.860 132 T CA 0.245 62.428 62.100 0.140 0.000 1.125 132 T CB 1.777 70.744 68.868 0.166 0.000 1.491 132 T HN 1.226 nan 8.240 nan 0.000 0.532 133 G N -0.589 108.271 108.800 0.101 0.000 2.360 133 G HA2 0.427 4.387 3.960 0.001 0.000 0.276 133 G HA3 0.427 4.387 3.960 0.001 0.000 0.276 133 G C -0.983 173.951 174.900 0.057 0.000 1.256 133 G CA 0.070 45.212 45.100 0.069 0.000 0.890 133 G HN 1.476 nan 8.290 nan 0.000 0.486 134 C N -1.765 117.560 119.300 0.042 0.000 3.080 134 C HA 0.980 5.440 4.460 0.001 0.000 0.307 134 C C -0.187 174.829 174.990 0.043 0.000 1.311 134 C CA -0.689 58.344 59.018 0.025 0.000 1.533 134 C CB 1.197 28.935 27.740 -0.003 0.000 1.970 134 C HN 1.016 nan 8.230 nan 0.000 0.467 135 T N 1.446 116.037 114.554 0.061 0.000 2.881 135 T HA 0.569 4.919 4.350 0.001 0.000 0.290 135 T C -0.626 174.098 174.700 0.040 0.000 1.000 135 T CA -0.316 61.831 62.100 0.078 0.000 0.978 135 T CB 1.535 70.482 68.868 0.131 0.000 0.997 135 T HN 0.735 nan 8.240 nan 0.000 0.443 136 V N 4.865 124.762 119.914 -0.029 0.000 2.407 136 V HA 0.551 4.672 4.120 0.001 0.000 0.278 136 V C -0.146 175.913 176.094 -0.058 0.000 1.037 136 V CA -0.642 61.569 62.300 -0.148 0.000 0.900 136 V CB 0.304 32.024 31.823 -0.172 0.000 0.983 136 V HN 1.078 nan 8.190 nan 0.000 0.459 137 H N 2.090 121.069 119.070 -0.150 0.000 2.928 137 H HA 0.698 5.254 4.556 0.001 0.000 0.371 137 H C -1.179 174.081 175.328 -0.114 0.000 1.186 137 H CA -1.119 54.860 56.048 -0.114 0.000 1.134 137 H CB 0.929 30.674 29.762 -0.028 0.000 1.824 137 H HN 0.312 nan 8.280 nan 0.000 0.554 138 F N 1.211 121.210 119.950 0.083 0.000 2.518 138 F HA 0.185 4.712 4.527 0.001 0.000 0.359 138 F C 0.362 176.236 175.800 0.124 0.000 1.118 138 F CA -0.270 57.763 58.000 0.055 0.000 1.287 138 F CB 0.726 39.769 39.000 0.072 0.000 1.132 138 F HN 0.357 nan 8.300 nan 0.000 0.587 139 V N 4.437 124.527 119.914 0.292 0.000 2.439 139 V HA 0.457 4.577 4.120 0.001 0.000 0.271 139 V C 0.477 176.715 176.094 0.239 0.000 1.040 139 V CA -0.364 62.084 62.300 0.247 0.000 1.002 139 V CB 0.067 32.003 31.823 0.187 0.000 1.000 139 V HN 0.887 nan 8.190 nan 0.000 0.477 140 A N 3.757 126.709 122.820 0.221 0.000 2.309 140 A HA 0.582 4.902 4.320 0.001 0.000 0.317 140 A C 1.077 178.739 177.584 0.130 0.000 1.134 140 A CA -0.456 51.670 52.037 0.148 0.000 0.866 140 A CB 0.891 19.960 19.000 0.116 0.000 1.329 140 A HN 0.791 nan 8.150 nan 0.000 0.477 141 E N 0.071 120.330 120.200 0.098 0.000 2.031 141 E HA -0.143 4.208 4.350 0.001 0.000 0.193 141 E C -0.362 176.281 176.600 0.072 0.000 0.994 141 E CA 1.004 57.458 56.400 0.089 0.000 0.800 141 E CB -0.039 29.703 29.700 0.070 0.000 0.752 141 E HN 0.707 nan 8.360 nan 0.000 0.447 142 D N 1.292 121.722 120.400 0.051 0.000 2.417 142 D HA 0.001 4.641 4.640 0.001 0.000 0.250 142 D C -0.354 175.963 176.300 0.027 0.000 1.166 142 D CA -0.005 54.012 54.000 0.028 0.000 0.881 142 D CB 1.381 42.185 40.800 0.008 0.000 1.164 142 D HN -0.078 nan 8.370 nan 0.000 0.467 143 V N 3.636 123.562 119.914 0.020 0.000 2.694 143 V HA -0.130 3.991 4.120 0.001 0.000 0.306 143 V C 0.818 176.877 176.094 -0.059 0.000 1.054 143 V CA 0.254 62.564 62.300 0.017 0.000 1.161 143 V CB 0.304 32.135 31.823 0.013 0.000 0.916 143 V HN 0.668 nan 8.190 nan 0.000 0.490 144 D N 2.677 123.025 120.400 -0.087 0.000 2.811 144 D HA -0.230 4.411 4.640 0.001 0.000 0.231 144 D C 0.720 176.761 176.300 -0.432 0.000 1.157 144 D CA 1.378 55.152 54.000 -0.377 0.000 0.716 144 D CB -0.814 39.711 40.800 -0.460 0.000 1.077 144 D HN 0.917 nan 8.370 nan 0.000 0.428 145 A N -0.820 121.843 122.820 -0.261 0.000 2.628 145 A HA 0.542 4.863 4.320 0.001 0.000 0.267 145 A C 1.233 178.778 177.584 -0.066 0.000 1.159 145 A CA 0.501 52.440 52.037 -0.162 0.000 0.972 145 A CB 0.620 19.571 19.000 -0.082 0.000 1.211 145 A HN 0.295 nan 8.150 nan 0.000 0.576 146 G N -0.334 108.470 108.800 0.007 0.000 2.634 146 G HA2 0.420 4.380 3.960 0.001 0.000 0.255 146 G HA3 0.420 4.380 3.960 0.001 0.000 0.255 146 G C -0.191 174.815 174.900 0.176 0.000 1.205 146 G CA -0.308 44.899 45.100 0.179 0.000 0.884 146 G HN 0.215 nan 8.290 nan 0.000 0.549 147 Q N -0.449 119.499 119.800 0.248 0.000 2.300 147 Q HA 0.110 4.451 4.340 0.001 0.000 0.280 147 Q C 0.363 176.506 176.000 0.238 0.000 1.033 147 Q CA 0.356 56.302 55.803 0.238 0.000 0.903 147 Q CB 1.268 30.174 28.738 0.280 0.000 1.195 147 Q HN 0.374 nan 8.270 nan 0.000 0.386 148 I N 3.509 124.173 120.570 0.156 0.000 2.441 148 I HA 0.000 4.171 4.170 0.001 0.000 0.287 148 I C 1.357 177.538 176.117 0.106 0.000 1.049 148 I CA 0.051 61.423 61.300 0.120 0.000 1.381 148 I CB 0.551 38.601 38.000 0.083 0.000 1.409 148 I HN 0.580 nan 8.210 nan 0.000 0.523 149 I N 5.827 126.415 120.570 0.029 0.000 2.681 149 I HA 0.143 4.314 4.170 0.001 0.000 0.247 149 I C 0.290 176.474 176.117 0.113 0.000 1.091 149 I CA 0.646 61.950 61.300 0.007 0.000 1.442 149 I CB 0.183 38.059 38.000 -0.206 0.000 1.219 149 I HN 0.333 nan 8.210 nan 0.000 0.451 150 L N 0.149 121.415 121.223 0.072 0.000 2.393 150 L HA 0.503 4.844 4.340 0.001 0.000 0.260 150 L C -1.239 175.671 176.870 0.068 0.000 1.002 150 L CA -0.616 54.283 54.840 0.099 0.000 0.818 150 L CB 2.390 44.507 42.059 0.097 0.000 1.369 150 L HN 0.114 nan 8.230 nan 0.000 0.412 151 Q N 0.855 120.695 119.800 0.068 0.000 2.456 151 Q HA 0.556 4.896 4.340 0.001 0.000 0.283 151 Q C -1.583 174.446 176.000 0.048 0.000 1.084 151 Q CA -0.841 54.993 55.803 0.052 0.000 0.801 151 Q CB 3.601 32.367 28.738 0.048 0.000 1.434 151 Q HN 0.447 nan 8.270 nan 0.000 0.419 152 E N 0.410 120.636 120.200 0.042 0.000 2.278 152 E HA 0.554 4.905 4.350 0.001 0.000 0.272 152 E C -1.580 175.042 176.600 0.036 0.000 0.890 152 E CA -0.496 55.927 56.400 0.038 0.000 0.770 152 E CB 1.788 31.511 29.700 0.038 0.000 1.212 152 E HN 0.709 nan 8.360 nan 0.000 0.415 153 A N 2.707 125.547 122.820 0.032 0.000 2.425 153 A HA 0.505 4.825 4.320 0.001 0.000 0.249 153 A C -0.568 177.034 177.584 0.030 0.000 1.084 153 A CA -0.233 51.824 52.037 0.033 0.000 0.781 153 A CB 0.736 19.753 19.000 0.028 0.000 1.019 153 A HN 0.324 nan 8.150 nan 0.000 0.490 154 V N 4.730 124.665 119.914 0.034 0.000 2.686 154 V HA 0.423 4.543 4.120 0.001 0.000 0.306 154 V C -2.360 173.750 176.094 0.027 0.000 1.065 154 V CA -1.391 60.924 62.300 0.026 0.000 0.894 154 V CB 2.173 34.011 31.823 0.026 0.000 1.004 154 V HN 0.885 nan 8.190 nan 0.000 0.424 155 P HA 0.222 nan 4.420 nan 0.000 0.275 155 P C -0.701 176.605 177.300 0.010 0.000 1.228 155 P CA -0.020 63.089 63.100 0.016 0.000 0.786 155 P CB 1.197 32.901 31.700 0.008 0.000 0.927 156 V N 3.934 123.856 119.914 0.014 0.000 2.439 156 V HA 0.212 4.332 4.120 0.001 0.000 0.282 156 V C 0.827 176.919 176.094 -0.004 0.000 1.039 156 V CA -0.469 61.832 62.300 0.002 0.000 0.913 156 V CB 0.845 32.673 31.823 0.009 0.000 0.983 156 V HN 0.444 nan 8.190 nan 0.000 0.460 157 K N 4.021 124.413 120.400 -0.014 0.000 2.143 157 K HA 0.503 4.823 4.320 0.001 0.000 0.272 157 K C -0.147 176.444 176.600 -0.014 0.000 1.001 157 K CA -0.869 55.410 56.287 -0.013 0.000 0.915 157 K CB 1.459 33.949 32.500 -0.016 0.000 1.047 157 K HN 0.469 nan 8.250 nan 0.000 0.458 158 R N 0.159 120.653 120.500 -0.010 0.000 2.504 158 R HA -0.034 4.306 4.340 0.001 0.000 0.291 158 R C 1.077 177.369 176.300 -0.015 0.000 0.974 158 R CA 1.844 57.938 56.100 -0.010 0.000 1.077 158 R CB -0.182 30.114 30.300 -0.007 0.000 0.926 158 R HN 1.040 nan 8.270 nan 0.000 0.407 159 G N 2.166 110.955 108.800 -0.017 0.000 2.175 159 G HA2 -0.251 3.709 3.960 0.001 0.000 0.244 159 G HA3 -0.251 3.709 3.960 0.001 0.000 0.244 159 G C -0.230 174.654 174.900 -0.027 0.000 0.982 159 G CA -0.087 45.001 45.100 -0.020 0.000 0.641 159 G HN 0.621 nan 8.290 nan 0.000 0.527 160 D N 1.779 122.160 120.400 -0.032 0.000 2.506 160 D HA 0.433 5.073 4.640 0.001 0.000 0.234 160 D C 1.428 177.699 176.300 -0.049 0.000 1.143 160 D CA 1.429 55.402 54.000 -0.044 0.000 0.871 160 D CB 0.921 41.691 40.800 -0.050 0.000 1.190 160 D HN 0.540 nan 8.370 nan 0.000 0.459 161 T N -1.897 112.623 114.554 -0.058 0.000 2.910 161 T HA 0.318 4.668 4.350 0.001 0.000 0.279 161 T C 1.571 176.220 174.700 -0.085 0.000 0.989 161 T CA -0.902 61.163 62.100 -0.059 0.000 0.968 161 T CB 0.647 69.485 68.868 -0.050 0.000 1.135 161 T HN 0.035 nan 8.240 nan 0.000 0.562 162 V N 1.093 120.961 119.914 -0.076 0.000 2.287 162 V HA -0.154 3.967 4.120 0.001 0.000 0.248 162 V C 3.101 179.099 176.094 -0.160 0.000 1.053 162 V CA 2.469 64.709 62.300 -0.101 0.000 1.027 162 V CB -1.632 30.168 31.823 -0.039 0.000 0.646 162 V HN 1.059 nan 8.190 nan 0.000 0.447 163 A N 0.692 123.449 122.820 -0.105 0.000 1.883 163 A HA -0.258 4.062 4.320 0.001 0.000 0.217 163 A C 2.528 180.038 177.584 -0.123 0.000 1.186 163 A CA 2.852 54.829 52.037 -0.100 0.000 0.624 163 A CB -1.068 17.896 19.000 -0.060 0.000 0.822 163 A HN 0.656 nan 8.150 nan 0.000 0.444 164 T N -2.077 112.411 114.554 -0.110 0.000 2.812 164 T HA -0.098 4.252 4.350 0.001 0.000 0.264 164 T C 1.804 176.418 174.700 -0.144 0.000 1.042 164 T CA 1.393 63.431 62.100 -0.103 0.000 1.140 164 T CB -0.547 68.278 68.868 -0.072 0.000 0.870 164 T HN 0.209 nan 8.240 nan 0.000 0.445 165 L N 2.649 123.761 121.223 -0.185 0.000 2.012 165 L HA -0.046 4.295 4.340 0.001 0.000 0.210 165 L C 2.793 179.412 176.870 -0.420 0.000 1.073 165 L CA 2.401 57.095 54.840 -0.243 0.000 0.748 165 L CB -1.163 40.767 42.059 -0.214 0.000 0.891 165 L HN 0.563 nan 8.230 nan 0.000 0.431 166 S N -1.439 113.882 115.700 -0.631 0.000 2.382 166 S HA -0.225 4.245 4.470 0.001 0.000 0.228 166 S C 1.979 176.434 174.600 -0.242 0.000 1.027 166 S CA 1.131 58.941 58.200 -0.649 0.000 0.991 166 S CB -0.613 62.299 63.200 -0.481 0.000 0.823 166 S HN 0.545 nan 8.310 nan 0.000 0.469 167 E N 1.729 121.821 120.200 -0.180 0.000 2.077 167 E HA -0.060 4.290 4.350 0.001 0.000 0.193 167 E C 2.264 178.794 176.600 -0.117 0.000 0.989 167 E CA 1.247 57.577 56.400 -0.117 0.000 0.800 167 E CB -0.382 29.268 29.700 -0.084 0.000 0.746 167 E HN 0.623 nan 8.360 nan 0.000 0.452 168 R N -0.536 119.896 120.500 -0.114 0.000 2.081 168 R HA -0.093 4.247 4.340 0.001 0.000 0.235 168 R C 2.187 178.441 176.300 -0.076 0.000 1.131 168 R CA 1.456 57.506 56.100 -0.084 0.000 0.960 168 R CB -0.200 30.059 30.300 -0.068 0.000 0.856 168 R HN 0.136 nan 8.270 nan 0.000 0.436 169 V N 1.288 121.161 119.914 -0.068 0.000 2.427 169 V HA -0.223 3.897 4.120 0.001 0.000 0.248 169 V C 2.409 178.468 176.094 -0.058 0.000 1.051 169 V CA 1.667 63.959 62.300 -0.012 0.000 1.048 169 V CB -0.489 31.404 31.823 0.117 0.000 0.666 169 V HN 0.358 nan 8.190 nan 0.000 0.456 170 K N 0.110 120.445 120.400 -0.109 0.000 2.063 170 K HA -0.160 4.161 4.320 0.001 0.000 0.208 170 K C 2.104 178.421 176.600 -0.472 0.000 1.048 170 K CA 1.505 57.664 56.287 -0.213 0.000 0.928 170 K CB -0.212 32.175 32.500 -0.188 0.000 0.713 170 K HN 0.421 nan 8.250 nan 0.000 0.442 171 L N 0.198 121.202 121.223 -0.366 0.000 2.083 171 L HA -0.173 4.167 4.340 0.001 0.000 0.209 171 L C 2.601 179.396 176.870 -0.125 0.000 1.083 171 L CA 1.255 55.914 54.840 -0.302 0.000 0.752 171 L CB -0.607 41.378 42.059 -0.123 0.000 0.899 171 L HN 0.232 nan 8.230 nan 0.000 0.433 172 A N -0.106 122.670 122.820 -0.074 0.000 1.968 172 A HA -0.165 4.155 4.320 0.001 0.000 0.217 172 A C 2.162 179.761 177.584 0.025 0.000 1.169 172 A CA 1.185 53.218 52.037 -0.006 0.000 0.638 172 A CB -0.317 18.685 19.000 0.003 0.000 0.812 172 A HN 0.429 nan 8.150 nan 0.000 0.446 173 E N -0.808 119.391 120.200 -0.000 0.000 2.110 173 E HA -0.217 4.133 4.350 0.001 0.000 0.193 173 E C 1.834 178.566 176.600 0.219 0.000 0.988 173 E CA 1.272 57.717 56.400 0.075 0.000 0.804 173 E CB -0.294 29.439 29.700 0.056 0.000 0.745 173 E HN 0.685 nan 8.360 nan 0.000 0.458 174 H N 0.898 120.024 119.070 0.095 0.000 2.421 174 H HA -0.038 4.518 4.556 0.001 0.000 0.298 174 H C 1.857 177.234 175.328 0.081 0.000 1.087 174 H CA 0.969 57.070 56.048 0.088 0.000 1.330 174 H CB 0.030 29.825 29.762 0.055 0.000 1.388 174 H HN 0.126 nan 8.280 nan 0.000 0.526 175 K N 0.260 120.777 120.400 0.195 0.000 2.021 175 K HA 0.010 4.331 4.320 0.001 0.000 0.205 175 K C 2.212 178.890 176.600 0.129 0.000 1.047 175 K CA 1.495 57.860 56.287 0.131 0.000 0.943 175 K CB -0.027 32.529 32.500 0.094 0.000 0.725 175 K HN 0.343 nan 8.250 nan 0.000 0.439 176 I N -2.017 118.633 120.570 0.132 0.000 2.876 176 I HA -0.045 4.125 4.170 0.001 0.000 0.264 176 I C 2.123 178.354 176.117 0.191 0.000 1.204 176 I CA 0.626 62.001 61.300 0.126 0.000 1.485 176 I CB -0.204 37.847 38.000 0.085 0.000 1.103 176 I HN -0.125 nan 8.210 nan 0.000 0.446 177 F N 3.334 123.303 119.950 0.030 0.000 2.060 177 F HA 0.089 4.616 4.527 0.001 0.000 0.295 177 F C -0.430 175.364 175.800 -0.010 0.000 1.120 177 F CA 0.884 58.887 58.000 0.006 0.000 1.205 177 F CB -2.022 36.991 39.000 0.023 0.000 0.986 177 F HN 0.067 nan 8.300 nan 0.000 0.470 178 P HA -0.132 nan 4.420 nan 0.000 0.216 178 P C 1.596 178.913 177.300 0.029 0.000 1.150 178 P CA 2.391 65.489 63.100 -0.004 0.000 0.837 178 P CB -0.346 31.350 31.700 -0.007 0.000 0.786 179 A N 0.106 122.968 122.820 0.070 0.000 1.902 179 A HA -0.102 4.219 4.320 0.001 0.000 0.217 179 A C 2.361 179.968 177.584 0.039 0.000 1.181 179 A CA 2.187 54.260 52.037 0.059 0.000 0.623 179 A CB -1.584 17.465 19.000 0.082 0.000 0.818 179 A HN 0.204 nan 8.150 nan 0.000 0.443 180 A N -0.501 122.355 122.820 0.060 0.000 1.898 180 A HA 0.003 4.323 4.320 0.001 0.000 0.216 180 A C 2.119 179.688 177.584 -0.024 0.000 1.181 180 A CA 1.668 53.710 52.037 0.008 0.000 0.620 180 A CB -0.661 18.357 19.000 0.031 0.000 0.819 180 A HN 0.696 nan 8.150 nan 0.000 0.442 181 L N -0.229 121.001 121.223 0.012 0.000 1.990 181 L HA -0.241 4.099 4.340 0.001 0.000 0.213 181 L C 2.425 179.268 176.870 -0.045 0.000 1.072 181 L CA 2.411 57.226 54.840 -0.042 0.000 0.755 181 L CB -0.745 41.246 42.059 -0.114 0.000 0.889 181 L HN 0.397 nan 8.230 nan 0.000 0.432 182 Q N -0.463 119.314 119.800 -0.037 0.000 2.135 182 Q HA -0.183 4.157 4.340 0.001 0.000 0.204 182 Q C 2.389 178.361 176.000 -0.047 0.000 0.981 182 Q CA 1.956 57.739 55.803 -0.032 0.000 0.856 182 Q CB -0.485 28.244 28.738 -0.016 0.000 0.902 182 Q HN 0.570 nan 8.270 nan 0.000 0.425 183 L N -0.326 120.853 121.223 -0.075 0.000 2.056 183 L HA -0.150 4.190 4.340 0.001 0.000 0.207 183 L C 2.420 179.203 176.870 -0.145 0.000 1.078 183 L CA 0.749 55.499 54.840 -0.150 0.000 0.749 183 L CB -0.429 41.475 42.059 -0.259 0.000 0.901 183 L HN 0.018 nan 8.230 nan 0.000 0.433 184 V N -0.212 119.643 119.914 -0.097 0.000 2.379 184 V HA -0.191 3.930 4.120 0.001 0.000 0.245 184 V C 2.717 178.810 176.094 -0.002 0.000 1.044 184 V CA 1.593 63.881 62.300 -0.021 0.000 1.036 184 V CB -0.858 30.988 31.823 0.038 0.000 0.664 184 V HN 0.441 nan 8.190 nan 0.000 0.453 185 A N 0.974 123.786 122.820 -0.012 0.000 1.933 185 A HA -0.198 4.122 4.320 0.001 0.000 0.218 185 A C 2.430 180.009 177.584 -0.009 0.000 1.175 185 A CA 2.232 54.266 52.037 -0.005 0.000 0.628 185 A CB -0.658 18.333 19.000 -0.014 0.000 0.814 185 A HN 0.689 nan 8.150 nan 0.000 0.444 186 S N -1.961 113.726 115.700 -0.022 0.000 2.562 186 S HA 0.353 4.823 4.470 0.001 0.000 0.221 186 S C 1.448 176.035 174.600 -0.021 0.000 0.975 186 S CA 1.060 59.249 58.200 -0.018 0.000 0.918 186 S CB -0.377 62.811 63.200 -0.019 0.000 0.772 186 S HN 1.940 nan 8.310 nan 0.000 0.531 187 G N 0.588 109.371 108.800 -0.028 0.000 2.155 187 G HA2 -0.309 3.652 3.960 0.001 0.000 0.257 187 G HA3 -0.309 3.652 3.960 0.001 0.000 0.257 187 G C 0.689 175.558 174.900 -0.053 0.000 0.983 187 G CA 0.653 45.735 45.100 -0.029 0.000 0.676 187 G HN 0.508 nan 8.290 nan 0.000 0.528 188 T N -0.878 113.623 114.554 -0.088 0.000 2.821 188 T HA 0.170 4.520 4.350 0.001 0.000 0.267 188 T C 1.131 175.670 174.700 -0.270 0.000 1.046 188 T CA 1.490 63.513 62.100 -0.127 0.000 1.139 188 T CB 0.231 69.016 68.868 -0.139 0.000 0.871 188 T HN 0.343 nan 8.240 nan 0.000 0.454 189 V N 1.609 121.320 119.914 -0.338 0.000 2.495 189 V HA 0.451 4.571 4.120 0.001 0.000 0.298 189 V C -0.719 175.314 176.094 -0.101 0.000 1.031 189 V CA -0.749 61.304 62.300 -0.412 0.000 0.871 189 V CB 1.881 33.332 31.823 -0.620 0.000 0.988 189 V HN 0.296 nan 8.190 nan 0.000 0.432 190 Q N 2.790 122.568 119.800 -0.037 0.000 2.451 190 Q HA 0.579 4.919 4.340 0.001 0.000 0.281 190 Q C -1.426 174.585 176.000 0.018 0.000 1.099 190 Q CA -1.063 54.751 55.803 0.018 0.000 0.806 190 Q CB 2.932 31.655 28.738 -0.025 0.000 1.419 190 Q HN 0.532 nan 8.270 nan 0.000 0.427 191 L N 1.465 122.584 121.223 -0.173 0.000 2.319 191 L HA 0.427 4.767 4.340 0.001 0.000 0.280 191 L C 0.299 177.087 176.870 -0.137 0.000 1.099 191 L CA 0.609 55.299 54.840 -0.250 0.000 0.828 191 L CB 0.681 42.366 42.059 -0.623 0.000 1.150 191 L HN 0.735 nan 8.230 nan 0.000 0.442 192 G N 3.141 111.903 108.800 -0.063 0.000 2.616 192 G HA2 0.150 4.111 3.960 0.001 0.000 0.268 192 G HA3 0.150 4.111 3.960 0.001 0.000 0.268 192 G C 0.471 175.337 174.900 -0.056 0.000 1.213 192 G CA -0.337 44.739 45.100 -0.041 0.000 0.926 192 G HN 0.815 nan 8.290 nan 0.000 0.523 193 E N 0.196 120.370 120.200 -0.043 0.000 2.204 193 E HA -0.156 4.195 4.350 0.001 0.000 0.194 193 E C 1.830 178.410 176.600 -0.033 0.000 0.989 193 E CA 1.118 57.492 56.400 -0.043 0.000 0.824 193 E CB 0.082 29.762 29.700 -0.034 0.000 0.756 193 E HN 0.605 nan 8.360 nan 0.000 0.477 194 N N -0.062 118.625 118.700 -0.020 0.000 2.461 194 N HA -0.017 4.723 4.740 0.001 0.000 0.188 194 N C 1.158 176.663 175.510 -0.009 0.000 1.134 194 N CA 0.962 54.006 53.050 -0.010 0.000 0.878 194 N CB 0.530 39.017 38.487 -0.000 0.000 0.972 194 N HN 0.182 nan 8.380 nan 0.000 0.456 195 G N -0.336 108.451 108.800 -0.021 0.000 2.179 195 G HA2 -0.268 3.693 3.960 0.001 0.000 0.260 195 G HA3 -0.268 3.693 3.960 0.001 0.000 0.260 195 G C -0.176 174.728 174.900 0.007 0.000 0.977 195 G CA 0.262 45.350 45.100 -0.020 0.000 0.641 195 G HN 0.417 nan 8.290 nan 0.000 0.533 196 K N 0.351 120.764 120.400 0.021 0.000 2.098 196 K HA 0.536 4.857 4.320 0.001 0.000 0.258 196 K C 0.703 177.353 176.600 0.083 0.000 0.973 196 K CA -0.953 55.369 56.287 0.058 0.000 0.898 196 K CB 1.497 34.031 32.500 0.057 0.000 1.057 196 K HN 0.106 nan 8.250 nan 0.000 0.447 197 I N 1.667 122.322 120.570 0.141 0.000 2.598 197 I HA -0.061 4.109 4.170 0.001 0.000 0.284 197 I C 0.473 176.706 176.117 0.193 0.000 1.140 197 I CA -0.045 61.372 61.300 0.194 0.000 1.420 197 I CB 0.435 38.590 38.000 0.258 0.000 1.387 197 I HN 0.535 nan 8.210 nan 0.000 0.553 198 C N 8.265 127.656 119.300 0.152 0.000 2.369 198 C HA 0.509 4.970 4.460 0.001 0.000 0.322 198 C C -0.764 174.315 174.990 0.149 0.000 1.258 198 C CA -0.713 58.402 59.018 0.163 0.000 1.487 198 C CB 0.226 28.019 27.740 0.087 0.000 2.165 198 C HN 0.743 nan 8.230 nan 0.000 0.483 199 W N 5.906 127.237 121.300 0.051 0.000 2.311 199 W HA 0.510 5.170 4.660 0.000 0.000 0.317 199 W C 0.352 176.892 176.519 0.035 0.000 1.065 199 W CA -0.295 57.077 57.345 0.046 0.000 1.364 199 W CB 0.923 30.406 29.460 0.039 0.000 1.233 199 W HN 0.613 nan 8.180 nan 0.000 0.409 200 V N 0.000 120.009 119.914 0.159 0.000 2.409 200 V HA 0.000 4.120 4.120 0.001 0.000 0.244 200 V CA 0.000 62.367 62.300 0.111 0.000 1.235 200 V CB 0.000 31.854 31.823 0.051 0.000 1.184 200 V HN 0.000 nan 8.190 nan 0.000 0.556