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 1rc0_1_A 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 0.019 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 R N 0.953 121.473 120.500 0.035 0.000 2.254 2 R HA 0.575 4.916 4.340 0.001 0.000 0.318 2 R C -0.830 175.485 176.300 0.026 0.000 1.031 2 R CA -0.442 55.681 56.100 0.038 0.000 0.905 2 R CB 1.565 31.904 30.300 0.065 0.000 1.050 2 R HN 0.436 nan 8.270 nan 0.000 0.456 3 V N 2.220 122.128 119.914 -0.011 0.000 2.555 3 V HA 0.584 4.704 4.120 0.001 0.000 0.302 3 V C -0.068 175.967 176.094 -0.097 0.000 1.038 3 V CA -0.914 61.352 62.300 -0.057 0.000 0.887 3 V CB 1.767 33.540 31.823 -0.082 0.000 0.991 3 V HN 0.891 nan 8.190 nan 0.000 0.434 4 A N 4.151 126.882 122.820 -0.150 0.000 2.317 4 A HA 0.854 5.175 4.320 0.001 0.000 0.327 4 A C -0.735 176.722 177.584 -0.212 0.000 1.178 4 A CA -0.542 51.371 52.037 -0.206 0.000 0.817 4 A CB 1.420 20.262 19.000 -0.264 0.000 1.189 4 A HN 0.696 nan 8.150 nan 0.000 0.489 5 V N 3.637 123.433 119.914 -0.197 0.000 2.384 5 V HA 0.357 4.477 4.120 0.001 0.000 0.287 5 V C -0.254 175.741 176.094 -0.165 0.000 1.020 5 V CA -0.302 61.897 62.300 -0.170 0.000 0.850 5 V CB 1.075 32.813 31.823 -0.142 0.000 0.987 5 V HN 0.735 nan 8.190 nan 0.000 0.436 6 L N 6.654 127.764 121.223 -0.189 0.000 2.289 6 L HA 0.714 5.055 4.340 0.001 0.000 0.285 6 L C -0.233 176.670 176.870 0.054 0.000 1.049 6 L CA -0.414 54.295 54.840 -0.219 0.000 0.804 6 L CB 1.274 42.896 42.059 -0.729 0.000 1.195 6 L HN 0.664 nan 8.230 nan 0.000 0.428 7 I N -1.066 119.622 120.570 0.198 0.000 3.042 7 I HA 0.584 4.755 4.170 0.001 0.000 0.310 7 I C 0.084 176.381 176.117 0.300 0.000 1.117 7 I CA -0.512 60.932 61.300 0.240 0.000 1.003 7 I CB 2.392 40.461 38.000 0.114 0.000 1.228 7 I HN 0.384 nan 8.210 nan 0.000 0.443 8 S N 0.842 116.638 115.700 0.160 0.000 2.687 8 S HA 0.557 5.027 4.470 0.001 0.000 0.247 8 S C 0.365 174.990 174.600 0.041 0.000 1.050 8 S CA 0.170 58.404 58.200 0.057 0.000 1.063 8 S CB 0.980 64.126 63.200 -0.090 0.000 1.039 8 S HN 1.053 nan 8.310 nan 0.000 0.580 9 G N 1.544 110.376 108.800 0.054 0.000 3.400 9 G HA2 0.228 4.188 3.960 0.001 0.000 0.167 9 G HA3 0.228 4.188 3.960 0.001 0.000 0.167 9 G C 0.780 175.706 174.900 0.044 0.000 1.196 9 G CA 0.481 45.605 45.100 0.040 0.000 1.174 9 G HN 0.190 nan 8.290 nan 0.000 0.681 10 T N -1.275 113.306 114.554 0.043 0.000 3.023 10 T HA 0.323 4.673 4.350 0.001 0.000 0.266 10 T C 1.830 176.558 174.700 0.047 0.000 1.093 10 T CA 1.324 63.449 62.100 0.041 0.000 1.129 10 T CB -0.351 68.541 68.868 0.041 0.000 0.899 10 T HN 2.277 nan 8.240 nan 0.000 0.491 11 G N 1.279 110.117 108.800 0.063 0.000 2.314 11 G HA2 -0.309 3.652 3.960 0.001 0.000 0.292 11 G HA3 -0.309 3.652 3.960 0.001 0.000 0.292 11 G C 0.813 175.755 174.900 0.070 0.000 1.059 11 G CA 0.874 46.014 45.100 0.067 0.000 0.982 11 G HN 0.681 nan 8.290 nan 0.000 0.505 12 S N -0.258 115.505 115.700 0.106 0.000 2.389 12 S HA -0.214 4.257 4.470 0.001 0.000 0.231 12 S C 2.095 176.793 174.600 0.164 0.000 1.052 12 S CA 1.967 60.261 58.200 0.158 0.000 1.053 12 S CB -0.201 63.121 63.200 0.204 0.000 0.886 12 S HN 0.681 nan 8.310 nan 0.000 0.456 13 N N 0.680 119.486 118.700 0.178 0.000 2.398 13 N HA 0.064 4.804 4.740 0.001 0.000 0.188 13 N C 1.397 176.892 175.510 -0.025 0.000 1.122 13 N CA 0.265 53.407 53.050 0.153 0.000 0.866 13 N CB -0.069 38.657 38.487 0.398 0.000 0.970 13 N HN 0.346 nan 8.380 nan 0.000 0.462 14 L N 1.756 122.959 121.223 -0.034 0.000 2.012 14 L HA -0.189 4.151 4.340 0.001 0.000 0.210 14 L C 2.411 179.213 176.870 -0.113 0.000 1.073 14 L CA 1.882 56.674 54.840 -0.080 0.000 0.748 14 L CB -0.596 41.434 42.059 -0.048 0.000 0.891 14 L HN -0.003 nan 8.230 nan 0.000 0.431 15 Q N -0.465 119.262 119.800 -0.122 0.000 2.084 15 Q HA -0.117 4.224 4.340 0.001 0.000 0.202 15 Q C 2.167 178.080 176.000 -0.145 0.000 0.978 15 Q CA 2.025 57.753 55.803 -0.126 0.000 0.844 15 Q CB -0.473 28.192 28.738 -0.122 0.000 0.898 15 Q HN 0.614 nan 8.270 nan 0.000 0.426 16 A N 0.057 122.754 122.820 -0.205 0.000 1.902 16 A HA -0.161 4.159 4.320 0.001 0.000 0.217 16 A C 2.099 179.612 177.584 -0.119 0.000 1.181 16 A CA 1.482 53.423 52.037 -0.160 0.000 0.623 16 A CB -0.819 18.079 19.000 -0.170 0.000 0.818 16 A HN 0.446 nan 8.150 nan 0.000 0.443 17 L N -0.613 120.515 121.223 -0.158 0.000 1.994 17 L HA -0.214 4.127 4.340 0.001 0.000 0.208 17 L C 2.549 179.337 176.870 -0.137 0.000 1.071 17 L CA 1.529 56.253 54.840 -0.193 0.000 0.745 17 L CB -0.636 41.242 42.059 -0.303 0.000 0.892 17 L HN 0.387 nan 8.230 nan 0.000 0.431 18 I N -0.078 120.420 120.570 -0.119 0.000 2.127 18 I HA -0.338 3.832 4.170 0.001 0.000 0.241 18 I C 2.211 178.287 176.117 -0.068 0.000 1.075 18 I CA 1.453 62.700 61.300 -0.087 0.000 1.334 18 I CB -0.524 37.431 38.000 -0.075 0.000 1.040 18 I HN 0.286 nan 8.210 nan 0.000 0.405 19 D N 0.292 120.652 120.400 -0.067 0.000 2.104 19 D HA -0.203 4.438 4.640 0.001 0.000 0.194 19 D C 2.294 178.569 176.300 -0.041 0.000 0.994 19 D CA 1.705 55.676 54.000 -0.049 0.000 0.830 19 D CB -0.402 40.369 40.800 -0.048 0.000 0.959 19 D HN 0.203 nan 8.370 nan 0.000 0.452 20 S N -0.148 115.523 115.700 -0.049 0.000 2.359 20 S HA -0.187 4.283 4.470 0.001 0.000 0.224 20 S C 2.068 176.645 174.600 -0.039 0.000 1.035 20 S CA 2.553 60.729 58.200 -0.039 0.000 1.018 20 S CB -0.584 62.587 63.200 -0.047 0.000 0.876 20 S HN 0.469 nan 8.310 nan 0.000 0.448 21 T N -0.772 113.750 114.554 -0.052 0.000 3.007 21 T HA 0.058 4.408 4.350 0.001 0.000 0.270 21 T C 1.615 176.297 174.700 -0.030 0.000 1.107 21 T CA 0.707 62.781 62.100 -0.044 0.000 1.118 21 T CB -0.387 68.448 68.868 -0.056 0.000 0.889 21 T HN 0.433 nan 8.240 nan 0.000 0.506 22 R N 0.812 121.295 120.500 -0.029 0.000 2.334 22 R HA 0.247 4.588 4.340 0.001 0.000 0.216 22 R C 0.362 176.654 176.300 -0.014 0.000 0.905 22 R CA -0.053 56.035 56.100 -0.020 0.000 1.064 22 R CB 0.329 30.616 30.300 -0.022 0.000 1.046 22 R HN 0.603 nan 8.270 nan 0.000 0.508 23 E N 1.048 121.240 120.200 -0.014 0.000 2.390 23 E HA 0.025 4.375 4.350 0.001 0.000 0.261 23 E C -1.768 174.829 176.600 -0.005 0.000 1.076 23 E CA -1.729 54.667 56.400 -0.007 0.000 0.905 23 E CB 0.665 30.361 29.700 -0.005 0.000 0.984 23 E HN -0.119 nan 8.360 nan 0.000 0.427 24 P HA -0.138 nan 4.420 nan 0.000 0.215 24 P C 0.277 177.578 177.300 0.001 0.000 1.153 24 P CA 1.169 64.269 63.100 0.000 0.000 0.853 24 P CB 0.220 31.921 31.700 0.002 0.000 0.788 25 N N -0.818 117.883 118.700 0.003 0.000 2.375 25 N HA 0.035 4.775 4.740 0.001 0.000 0.220 25 N C 0.177 175.689 175.510 0.003 0.000 1.170 25 N CA 0.230 53.283 53.050 0.005 0.000 0.833 25 N CB -0.393 38.100 38.487 0.009 0.000 1.069 25 N HN 0.050 nan 8.380 nan 0.000 0.479 26 S N -0.383 115.316 115.700 -0.002 0.000 2.564 26 S HA 0.194 4.664 4.470 0.001 0.000 0.278 26 S C 1.090 175.687 174.600 -0.006 0.000 1.333 26 S CA -0.305 57.891 58.200 -0.007 0.000 1.048 26 S CB 0.672 63.864 63.200 -0.013 0.000 0.900 26 S HN 0.166 nan 8.310 nan 0.000 0.505 27 S N 2.695 118.390 115.700 -0.008 0.000 2.556 27 S HA 0.482 4.952 4.470 0.001 0.000 0.216 27 S C 0.161 174.756 174.600 -0.009 0.000 0.970 27 S CA 0.036 58.232 58.200 -0.006 0.000 0.912 27 S CB 0.186 63.382 63.200 -0.005 0.000 0.790 27 S HN 0.859 nan 8.310 nan 0.000 0.504 28 A N 1.690 124.500 122.820 -0.017 0.000 2.498 28 A HA 0.773 5.094 4.320 0.001 0.000 0.298 28 A C -1.206 176.363 177.584 -0.025 0.000 1.075 28 A CA -0.919 51.104 52.037 -0.023 0.000 0.714 28 A CB 1.282 20.258 19.000 -0.040 0.000 1.299 28 A HN 0.315 nan 8.150 nan 0.000 0.407 29 Q N 0.813 120.599 119.800 -0.023 0.000 2.331 29 Q HA 0.715 5.055 4.340 0.001 0.000 0.272 29 Q C -1.539 174.442 176.000 -0.031 0.000 1.062 29 Q CA -0.584 55.206 55.803 -0.022 0.000 0.806 29 Q CB 1.909 30.645 28.738 -0.004 0.000 1.312 29 Q HN 0.558 nan 8.270 nan 0.000 0.431 30 I N 2.692 123.235 120.570 -0.045 0.000 2.301 30 I HA 0.114 4.284 4.170 0.001 0.000 0.292 30 I C 0.002 176.097 176.117 -0.037 0.000 1.046 30 I CA -0.196 61.067 61.300 -0.061 0.000 1.282 30 I CB 0.798 38.746 38.000 -0.087 0.000 1.409 30 I HN 0.741 nan 8.210 nan 0.000 0.484 31 D N 6.362 126.745 120.400 -0.029 0.000 2.392 31 D HA 0.310 4.951 4.640 0.001 0.000 0.206 31 D C 0.264 176.528 176.300 -0.059 0.000 1.046 31 D CA 0.731 54.750 54.000 0.032 0.000 0.865 31 D CB 1.693 42.572 40.800 0.131 0.000 0.969 31 D HN 0.376 nan 8.370 nan 0.000 0.509 32 I N 0.339 120.792 120.570 -0.194 0.000 2.828 32 I HA 0.165 4.336 4.170 0.001 0.000 0.295 32 I C -2.015 173.947 176.117 -0.258 0.000 1.459 32 I CA -0.672 60.412 61.300 -0.359 0.000 1.015 32 I CB 2.473 39.958 38.000 -0.857 0.000 1.345 32 I HN -0.426 nan 8.210 nan 0.000 0.449 33 V N 7.396 127.180 119.914 -0.217 0.000 2.487 33 V HA 0.537 4.658 4.120 0.001 0.000 0.298 33 V C -0.344 175.664 176.094 -0.144 0.000 1.028 33 V CA -0.376 61.832 62.300 -0.154 0.000 0.860 33 V CB 1.714 33.480 31.823 -0.095 0.000 0.991 33 V HN 0.407 nan 8.190 nan 0.000 0.427 34 I N 3.643 124.133 120.570 -0.134 0.000 2.406 34 I HA 0.517 4.688 4.170 0.001 0.000 0.290 34 I C 0.032 176.155 176.117 0.010 0.000 0.999 34 I CA -0.155 61.091 61.300 -0.090 0.000 1.124 34 I CB 2.024 39.931 38.000 -0.155 0.000 1.289 34 I HN 0.597 nan 8.210 nan 0.000 0.441 35 S N 4.166 119.912 115.700 0.076 0.000 2.537 35 S HA 0.306 4.777 4.470 0.001 0.000 0.301 35 S C 0.746 175.487 174.600 0.236 0.000 1.092 35 S CA -0.821 57.477 58.200 0.163 0.000 1.048 35 S CB 1.016 64.281 63.200 0.109 0.000 1.053 35 S HN 0.747 nan 8.310 nan 0.000 0.501 36 N N 3.134 122.029 118.700 0.324 0.000 2.398 36 N HA 0.061 4.802 4.740 0.001 0.000 0.188 36 N C -0.550 175.098 175.510 0.229 0.000 1.122 36 N CA 0.054 53.317 53.050 0.355 0.000 0.866 36 N CB 0.076 38.804 38.487 0.402 0.000 0.970 36 N HN 0.460 nan 8.380 nan 0.000 0.462 37 K N 0.432 120.923 120.400 0.151 0.000 2.378 37 K HA 0.567 4.888 4.320 0.001 0.000 0.252 37 K C -0.869 175.773 176.600 0.071 0.000 0.931 37 K CA -0.779 55.565 56.287 0.094 0.000 0.794 37 K CB 2.749 35.291 32.500 0.070 0.000 1.181 37 K HN 0.047 nan 8.250 nan 0.000 0.425 38 A N 1.107 123.957 122.820 0.049 0.000 2.351 38 A HA 0.529 4.850 4.320 0.001 0.000 0.257 38 A C 0.863 178.465 177.584 0.029 0.000 1.087 38 A CA 0.659 52.719 52.037 0.038 0.000 0.798 38 A CB 0.022 19.038 19.000 0.027 0.000 1.033 38 A HN 1.143 nan 8.150 nan 0.000 0.488 39 A N -0.411 122.425 122.820 0.026 0.000 2.899 39 A HA -0.088 4.232 4.320 0.001 0.000 0.257 39 A C 0.792 178.388 177.584 0.020 0.000 1.335 39 A CA 1.064 53.112 52.037 0.019 0.000 0.924 39 A CB -2.956 16.052 19.000 0.014 0.000 1.105 39 A HN 2.408 nan 8.150 nan 0.000 0.765 40 V N -3.499 116.431 119.914 0.026 0.000 3.003 40 V HA 0.712 4.832 4.120 0.001 0.000 0.305 40 V C 1.619 177.727 176.094 0.023 0.000 1.078 40 V CA 0.357 62.673 62.300 0.026 0.000 1.083 40 V CB 0.935 32.779 31.823 0.036 0.000 1.039 40 V HN 1.636 nan 8.190 nan 0.000 0.481 41 A N 2.477 125.310 122.820 0.021 0.000 2.067 41 A HA 0.130 4.451 4.320 0.001 0.000 0.219 41 A C 2.102 179.695 177.584 0.016 0.000 1.158 41 A CA 1.550 53.597 52.037 0.017 0.000 0.661 41 A CB -1.191 17.820 19.000 0.017 0.000 0.801 41 A HN 1.433 nan 8.150 nan 0.000 0.452 42 G N -0.085 108.728 108.800 0.022 0.000 2.422 42 G HA2 -0.132 3.828 3.960 0.001 0.000 0.218 42 G HA3 -0.132 3.828 3.960 0.001 0.000 0.218 42 G C 1.491 176.397 174.900 0.009 0.000 1.140 42 G CA 0.954 46.065 45.100 0.019 0.000 0.775 42 G HN 0.447 nan 8.290 nan 0.000 0.545 43 L N 0.457 121.688 121.223 0.014 0.000 2.056 43 L HA -0.043 4.297 4.340 0.001 0.000 0.207 43 L C 2.476 179.347 176.870 0.002 0.000 1.078 43 L CA 1.111 55.955 54.840 0.007 0.000 0.749 43 L CB -0.335 41.733 42.059 0.015 0.000 0.901 43 L HN 0.109 nan 8.230 nan 0.000 0.433 44 D N 0.313 120.716 120.400 0.005 0.000 2.144 44 D HA -0.175 4.466 4.640 0.001 0.000 0.199 44 D C 2.148 178.447 176.300 -0.003 0.000 0.984 44 D CA 1.207 55.208 54.000 0.003 0.000 0.834 44 D CB -0.015 40.787 40.800 0.005 0.000 0.955 44 D HN 0.311 nan 8.370 nan 0.000 0.465 45 K N 0.752 121.148 120.400 -0.005 0.000 2.057 45 K HA -0.060 4.260 4.320 0.001 0.000 0.207 45 K C 2.198 178.787 176.600 -0.019 0.000 1.049 45 K CA 1.150 57.429 56.287 -0.013 0.000 0.931 45 K CB -0.060 32.430 32.500 -0.016 0.000 0.714 45 K HN 0.008 nan 8.250 nan 0.000 0.440 46 A N 1.506 124.314 122.820 -0.020 0.000 1.877 46 A HA -0.211 4.109 4.320 0.001 0.000 0.216 46 A C 1.915 179.488 177.584 -0.018 0.000 1.186 46 A CA 1.591 53.611 52.037 -0.027 0.000 0.620 46 A CB -0.433 18.546 19.000 -0.035 0.000 0.822 46 A HN 0.284 nan 8.150 nan 0.000 0.443 47 E N -0.592 119.602 120.200 -0.010 0.000 2.085 47 E HA -0.186 4.165 4.350 0.001 0.000 0.194 47 E C 2.308 178.906 176.600 -0.004 0.000 0.994 47 E CA 1.209 57.607 56.400 -0.004 0.000 0.801 47 E CB -0.152 29.549 29.700 0.001 0.000 0.743 47 E HN 0.505 nan 8.360 nan 0.000 0.453 48 R N 0.010 120.506 120.500 -0.006 0.000 2.115 48 R HA -0.034 4.307 4.340 0.001 0.000 0.230 48 R C 2.080 178.374 176.300 -0.009 0.000 1.111 48 R CA 1.040 57.136 56.100 -0.007 0.000 0.976 48 R CB -0.105 30.190 30.300 -0.008 0.000 0.870 48 R HN 0.091 nan 8.270 nan 0.000 0.445 49 A N -0.098 122.713 122.820 -0.014 0.000 2.206 49 A HA 0.144 4.465 4.320 0.001 0.000 0.211 49 A C 1.282 178.860 177.584 -0.011 0.000 1.158 49 A CA 0.814 52.841 52.037 -0.017 0.000 0.761 49 A CB -0.165 18.819 19.000 -0.028 0.000 0.801 49 A HN 0.453 nan 8.150 nan 0.000 0.473 50 G N -0.756 108.041 108.800 -0.005 0.000 2.176 50 G HA2 -0.225 3.736 3.960 0.001 0.000 0.252 50 G HA3 -0.225 3.736 3.960 0.001 0.000 0.252 50 G C -0.048 174.856 174.900 0.006 0.000 1.024 50 G CA 0.392 45.493 45.100 0.003 0.000 0.755 50 G HN 0.513 nan 8.290 nan 0.000 0.507 51 I N 0.875 121.443 120.570 -0.003 0.000 2.354 51 I HA 0.306 4.477 4.170 0.001 0.000 0.292 51 I C -1.845 174.268 176.117 -0.007 0.000 0.989 51 I CA -2.577 58.719 61.300 -0.007 0.000 1.188 51 I CB 1.677 39.657 38.000 -0.034 0.000 1.342 51 I HN -0.152 nan 8.210 nan 0.000 0.457 52 P HA 0.016 nan 4.420 nan 0.000 0.266 52 P C -0.618 176.640 177.300 -0.071 0.000 1.193 52 P CA 0.124 63.238 63.100 0.024 0.000 0.770 52 P CB 0.369 32.159 31.700 0.150 0.000 0.836 53 T N 0.862 115.390 114.554 -0.044 0.000 2.893 53 T HA 0.740 5.091 4.350 0.001 0.000 0.291 53 T C -0.532 174.141 174.700 -0.046 0.000 1.028 53 T CA -1.079 60.982 62.100 -0.065 0.000 0.995 53 T CB 1.761 70.614 68.868 -0.026 0.000 1.051 53 T HN 0.126 nan 8.240 nan 0.000 0.470 54 R N 1.044 121.509 120.500 -0.059 0.000 2.744 54 R HA 0.683 5.024 4.340 0.001 0.000 0.279 54 R C -1.436 174.877 176.300 0.023 0.000 0.977 54 R CA -0.866 55.229 56.100 -0.009 0.000 0.906 54 R CB 2.367 32.656 30.300 -0.019 0.000 1.197 54 R HN 0.614 nan 8.270 nan 0.000 0.463 55 V N 4.032 123.981 119.914 0.058 0.000 2.384 55 V HA 0.456 4.576 4.120 0.001 0.000 0.287 55 V C -0.030 176.148 176.094 0.139 0.000 1.020 55 V CA -0.820 61.536 62.300 0.094 0.000 0.850 55 V CB 1.332 33.202 31.823 0.078 0.000 0.987 55 V HN 0.626 nan 8.190 nan 0.000 0.436 56 I N 1.626 122.322 120.570 0.209 0.000 2.464 56 I HA 0.503 4.674 4.170 0.001 0.000 0.277 56 I C -0.041 176.347 176.117 0.452 0.000 1.040 56 I CA -0.534 60.961 61.300 0.325 0.000 1.153 56 I CB 0.982 39.148 38.000 0.277 0.000 1.274 56 I HN 0.341 nan 8.210 nan 0.000 0.469 57 N N 4.933 123.823 118.700 0.317 0.000 2.416 57 N HA -0.034 4.706 4.740 0.001 0.000 0.265 57 N C 1.423 177.034 175.510 0.167 0.000 1.195 57 N CA 0.161 53.309 53.050 0.163 0.000 0.943 57 N CB 0.512 39.009 38.487 0.016 0.000 1.115 57 N HN 0.713 nan 8.380 nan 0.000 0.481 58 H N 3.424 122.416 119.070 -0.130 0.000 2.456 58 H HA -0.048 4.509 4.556 0.001 0.000 0.296 58 H C 0.372 175.599 175.328 -0.168 0.000 1.079 58 H CA 1.080 56.785 56.048 -0.571 0.000 1.322 58 H CB 0.240 29.250 29.762 -1.252 0.000 1.388 58 H HN 0.476 nan 8.280 nan 0.000 0.538 59 K N 0.706 120.718 120.400 -0.646 0.000 2.504 59 K HA 0.068 4.389 4.320 0.001 0.000 0.195 59 K C 1.624 178.102 176.600 -0.204 0.000 1.036 59 K CA 0.304 56.348 56.287 -0.404 0.000 0.984 59 K CB 0.236 32.476 32.500 -0.433 0.000 0.788 59 K HN 0.349 nan 8.250 nan 0.000 0.488 60 L N 0.272 121.382 121.223 -0.189 0.000 2.611 60 L HA 0.121 4.461 4.340 0.001 0.000 0.229 60 L C -0.245 176.320 176.870 -0.509 0.000 1.137 60 L CA -0.069 54.572 54.840 -0.331 0.000 0.901 60 L CB -0.014 41.799 42.059 -0.410 0.000 1.098 60 L HN 0.023 nan 8.230 nan 0.000 0.456 61 Y N -0.956 119.342 120.300 -0.004 0.000 2.536 61 Y HA 0.197 4.747 4.550 0.001 0.000 0.347 61 Y C 1.074 176.989 175.900 0.026 0.000 1.000 61 Y CA -1.246 56.882 58.100 0.047 0.000 1.051 61 Y CB 1.337 39.878 38.460 0.135 0.000 1.259 61 Y HN -0.122 nan 8.280 nan 0.000 0.468 62 K N 0.155 120.672 120.400 0.195 0.000 2.305 62 K HA 0.124 4.444 4.320 0.001 0.000 0.199 62 K C -0.344 176.322 176.600 0.110 0.000 1.047 62 K CA 0.861 57.215 56.287 0.111 0.000 0.976 62 K CB 0.099 32.649 32.500 0.083 0.000 0.765 62 K HN 0.751 nan 8.250 nan 0.000 0.474 63 N N -0.339 118.450 118.700 0.148 0.000 2.972 63 N HA 0.187 4.927 4.740 0.001 0.000 0.262 63 N C -0.194 175.407 175.510 0.152 0.000 1.478 63 N CA -0.928 52.195 53.050 0.121 0.000 0.841 63 N CB 1.079 39.623 38.487 0.096 0.000 1.512 63 N HN -0.213 nan 8.380 nan 0.000 0.548 64 R N -0.100 120.479 120.500 0.131 0.000 2.081 64 R HA -0.023 4.318 4.340 0.001 0.000 0.235 64 R C 1.967 178.355 176.300 0.148 0.000 1.131 64 R CA 1.539 57.741 56.100 0.170 0.000 0.960 64 R CB -0.409 29.967 30.300 0.127 0.000 0.856 64 R HN 0.367 nan 8.270 nan 0.000 0.436 65 V N 1.090 121.068 119.914 0.105 0.000 2.287 65 V HA -0.256 3.865 4.120 0.001 0.000 0.248 65 V C 2.120 178.241 176.094 0.046 0.000 1.053 65 V CA 1.844 64.191 62.300 0.079 0.000 1.027 65 V CB -0.414 31.458 31.823 0.081 0.000 0.646 65 V HN 0.367 nan 8.190 nan 0.000 0.447 66 E N -0.791 119.450 120.200 0.068 0.000 2.072 66 E HA -0.210 4.141 4.350 0.001 0.000 0.191 66 E C 2.066 178.545 176.600 -0.201 0.000 0.985 66 E CA 1.427 57.852 56.400 0.042 0.000 0.801 66 E CB -0.182 29.630 29.700 0.187 0.000 0.750 66 E HN 0.626 nan 8.360 nan 0.000 0.452 67 F N 2.680 122.378 119.950 -0.421 0.000 2.102 67 F HA -0.195 4.332 4.527 0.001 0.000 0.298 67 F C 1.617 177.145 175.800 -0.453 0.000 1.105 67 F CA 1.655 59.220 58.000 -0.724 0.000 1.239 67 F CB -0.233 38.587 39.000 -0.300 0.000 0.991 67 F HN -0.107 nan 8.300 nan 0.000 0.474 68 D N -0.197 119.884 120.400 -0.532 0.000 2.178 68 D HA -0.126 4.514 4.640 0.001 0.000 0.202 68 D C 2.464 178.576 176.300 -0.314 0.000 0.974 68 D CA 1.460 55.053 54.000 -0.680 0.000 0.841 68 D CB -0.480 40.044 40.800 -0.459 0.000 0.953 68 D HN 0.285 nan 8.370 nan 0.000 0.478 69 S N 0.543 116.162 115.700 -0.135 0.000 2.382 69 S HA -0.124 4.347 4.470 0.001 0.000 0.228 69 S C 2.116 176.685 174.600 -0.052 0.000 1.027 69 S CA 1.039 59.236 58.200 -0.006 0.000 0.991 69 S CB -0.197 63.015 63.200 0.020 0.000 0.823 69 S HN 0.380 nan 8.310 nan 0.000 0.469 70 A N 1.452 124.157 122.820 -0.192 0.000 1.933 70 A HA -0.018 4.302 4.320 0.001 0.000 0.218 70 A C 2.052 179.546 177.584 -0.150 0.000 1.175 70 A CA 1.058 53.007 52.037 -0.148 0.000 0.628 70 A CB -0.671 18.188 19.000 -0.236 0.000 0.814 70 A HN 0.480 nan 8.150 nan 0.000 0.444 71 I N -0.407 119.967 120.570 -0.327 0.000 2.179 71 I HA -0.259 3.912 4.170 0.001 0.000 0.242 71 I C 2.283 178.388 176.117 -0.021 0.000 1.088 71 I CA 2.040 63.169 61.300 -0.286 0.000 1.357 71 I CB -0.417 37.214 38.000 -0.615 0.000 1.051 71 I HN 0.385 nan 8.210 nan 0.000 0.409 72 D N 0.812 121.311 120.400 0.164 0.000 2.219 72 D HA -0.152 4.489 4.640 0.001 0.000 0.205 72 D C 2.269 178.696 176.300 0.211 0.000 0.970 72 D CA 0.833 55.043 54.000 0.350 0.000 0.851 72 D CB 0.054 41.142 40.800 0.481 0.000 0.943 72 D HN 0.201 nan 8.370 nan 0.000 0.488 73 L N -0.436 120.863 121.223 0.127 0.000 2.012 73 L HA -0.190 4.151 4.340 0.001 0.000 0.210 73 L C 2.398 179.346 176.870 0.130 0.000 1.073 73 L CA 0.877 55.782 54.840 0.109 0.000 0.748 73 L CB -0.227 41.882 42.059 0.082 0.000 0.891 73 L HN 0.070 nan 8.230 nan 0.000 0.431 74 V N -0.197 119.786 119.914 0.114 0.000 2.358 74 V HA -0.279 3.841 4.120 0.001 0.000 0.246 74 V C 2.303 178.519 176.094 0.203 0.000 1.047 74 V CA 1.503 63.895 62.300 0.154 0.000 1.035 74 V CB -0.343 31.517 31.823 0.063 0.000 0.658 74 V HN 0.354 nan 8.190 nan 0.000 0.452 75 L N -0.478 120.829 121.223 0.139 0.000 2.083 75 L HA -0.153 4.187 4.340 0.001 0.000 0.209 75 L C 2.729 179.759 176.870 0.266 0.000 1.083 75 L CA 1.394 56.333 54.840 0.164 0.000 0.752 75 L CB -0.670 41.466 42.059 0.129 0.000 0.899 75 L HN 0.330 nan 8.230 nan 0.000 0.433 76 E N 0.074 120.418 120.200 0.241 0.000 2.072 76 E HA -0.238 4.112 4.350 0.001 0.000 0.191 76 E C 2.010 178.695 176.600 0.142 0.000 0.985 76 E CA 0.868 57.374 56.400 0.176 0.000 0.801 76 E CB -0.117 29.657 29.700 0.123 0.000 0.750 76 E HN 0.480 nan 8.360 nan 0.000 0.452 77 E N -0.360 119.935 120.200 0.158 0.000 2.097 77 E HA -0.183 4.167 4.350 0.001 0.000 0.196 77 E C 1.121 177.724 176.600 0.005 0.000 1.000 77 E CA 0.938 57.393 56.400 0.091 0.000 0.804 77 E CB -0.050 29.746 29.700 0.161 0.000 0.740 77 E HN 0.153 nan 8.360 nan 0.000 0.454 78 F N 0.195 120.166 119.950 0.034 0.000 2.693 78 F HA 0.156 4.684 4.527 0.001 0.000 0.303 78 F C 0.723 176.543 175.800 0.034 0.000 1.097 78 F CA 0.137 58.152 58.000 0.025 0.000 1.330 78 F CB 0.453 39.460 39.000 0.011 0.000 1.067 78 F HN -0.240 nan 8.300 nan 0.000 0.565 79 S N 1.211 117.010 115.700 0.166 0.000 3.631 79 S HA -0.169 4.302 4.470 0.001 0.000 0.366 79 S C 0.207 174.902 174.600 0.158 0.000 0.993 79 S CA -0.122 58.153 58.200 0.124 0.000 1.167 79 S CB -1.719 61.519 63.200 0.062 0.000 0.909 79 S HN 0.091 nan 8.310 nan 0.000 0.478 80 I N 1.911 122.615 120.570 0.223 0.000 2.529 80 I HA 0.153 4.324 4.170 0.001 0.000 0.284 80 I C 1.456 177.758 176.117 0.308 0.000 1.082 80 I CA -0.060 61.369 61.300 0.214 0.000 1.406 80 I CB 0.764 38.841 38.000 0.128 0.000 1.405 80 I HN 0.220 nan 8.210 nan 0.000 0.548 81 D N 5.415 125.944 120.400 0.215 0.000 2.323 81 D HA 0.251 4.892 4.640 0.001 0.000 0.218 81 D C 0.467 176.950 176.300 0.304 0.000 0.973 81 D CA 1.019 55.154 54.000 0.224 0.000 0.890 81 D CB 1.226 42.091 40.800 0.109 0.000 1.011 81 D HN 0.337 nan 8.370 nan 0.000 0.499 82 I N 1.088 121.760 120.570 0.169 0.000 2.619 82 I HA 0.206 4.376 4.170 0.001 0.000 0.292 82 I C -0.935 175.135 176.117 -0.078 0.000 1.100 82 I CA -0.841 60.515 61.300 0.094 0.000 1.043 82 I CB 3.301 41.336 38.000 0.058 0.000 1.239 82 I HN -0.387 nan 8.210 nan 0.000 0.420 83 V N 4.582 124.407 119.914 -0.148 0.000 2.417 83 V HA 0.374 4.494 4.120 0.001 0.000 0.291 83 V C -0.490 175.529 176.094 -0.124 0.000 1.024 83 V CA -0.480 61.662 62.300 -0.262 0.000 0.861 83 V CB 1.630 33.156 31.823 -0.495 0.000 0.985 83 V HN 0.782 nan 8.190 nan 0.000 0.436 84 C N 6.023 125.248 119.300 -0.126 0.000 2.351 84 C HA 0.592 5.053 4.460 0.001 0.000 0.326 84 C C 0.074 175.076 174.990 0.021 0.000 1.272 84 C CA -0.847 58.159 59.018 -0.020 0.000 1.650 84 C CB 0.637 28.262 27.740 -0.193 0.000 2.257 84 C HN 0.723 nan 8.230 nan 0.000 0.505 85 L N 3.641 124.960 121.223 0.161 0.000 2.257 85 L HA 0.541 4.881 4.340 0.001 0.000 0.290 85 L C 0.453 177.507 176.870 0.305 0.000 1.044 85 L CA 0.012 54.943 54.840 0.152 0.000 0.810 85 L CB 0.741 42.879 42.059 0.131 0.000 1.193 85 L HN 0.809 nan 8.230 nan 0.000 0.425 86 A N 2.659 125.636 122.820 0.262 0.000 2.644 86 A HA 0.582 4.902 4.320 0.001 0.000 0.343 86 A C 0.956 178.665 177.584 0.208 0.000 1.324 86 A CA 0.082 52.296 52.037 0.294 0.000 0.846 86 A CB 0.417 19.545 19.000 0.214 0.000 1.128 86 A HN 1.005 nan 8.150 nan 0.000 0.484 87 G N 0.762 109.671 108.800 0.182 0.000 2.179 87 G HA2 -0.274 3.687 3.960 0.001 0.000 0.257 87 G HA3 -0.274 3.687 3.960 0.001 0.000 0.257 87 G C 0.024 175.015 174.900 0.152 0.000 1.010 87 G CA 0.434 45.615 45.100 0.134 0.000 0.736 87 G HN 1.131 nan 8.290 nan 0.000 0.513 88 F N 0.569 120.545 119.950 0.043 0.000 2.543 88 F HA 0.563 5.090 4.527 0.001 0.000 0.375 88 F C 1.270 177.080 175.800 0.017 0.000 1.075 88 F CA -0.557 57.459 58.000 0.026 0.000 1.225 88 F CB 0.588 39.600 39.000 0.020 0.000 1.099 88 F HN 0.041 nan 8.300 nan 0.000 0.561 89 M N 5.269 124.527 119.600 -0.569 0.000 2.313 89 M HA 0.213 4.693 4.480 0.001 0.000 0.273 89 M C -0.193 175.823 176.300 -0.474 0.000 1.049 89 M CA 0.205 55.281 55.300 -0.374 0.000 1.004 89 M CB -0.225 32.220 32.600 -0.259 0.000 1.461 89 M HN 0.321 nan 8.290 nan 0.000 0.514 90 R N 0.980 120.986 120.500 -0.824 0.000 2.265 90 R HA 0.515 4.855 4.340 0.001 0.000 0.319 90 R C -0.290 175.963 176.300 -0.078 0.000 1.006 90 R CA -0.567 55.248 56.100 -0.474 0.000 0.880 90 R CB 0.785 30.790 30.300 -0.491 0.000 1.077 90 R HN 0.204 nan 8.270 nan 0.000 0.454 91 I N 4.085 124.644 120.570 -0.019 0.000 2.618 91 I HA 0.014 4.185 4.170 0.001 0.000 0.284 91 I C 0.601 176.796 176.117 0.131 0.000 1.146 91 I CA 0.126 61.471 61.300 0.076 0.000 1.425 91 I CB 0.307 38.335 38.000 0.047 0.000 1.383 91 I HN 0.214 nan 8.210 nan 0.000 0.562 92 L N 5.729 127.052 121.223 0.167 0.000 2.379 92 L HA 0.321 4.662 4.340 0.001 0.000 0.269 92 L C 0.685 177.647 176.870 0.152 0.000 1.084 92 L CA -0.421 54.508 54.840 0.149 0.000 0.802 92 L CB 1.307 43.472 42.059 0.177 0.000 1.175 92 L HN 0.714 nan 8.230 nan 0.000 0.448 93 S N 0.628 116.415 115.700 0.145 0.000 2.603 93 S HA 0.207 4.677 4.470 0.001 0.000 0.268 93 S C 1.224 175.930 174.600 0.177 0.000 1.317 93 S CA -0.239 58.048 58.200 0.145 0.000 1.012 93 S CB 1.369 64.646 63.200 0.129 0.000 0.926 93 S HN 0.790 nan 8.310 nan 0.000 0.539 94 G N 1.771 110.650 108.800 0.130 0.000 2.491 94 G HA2 -0.143 3.818 3.960 0.001 0.000 0.218 94 G HA3 -0.143 3.818 3.960 0.001 0.000 0.218 94 G C -1.020 173.952 174.900 0.121 0.000 1.180 94 G CA 1.028 46.196 45.100 0.113 0.000 0.774 94 G HN 0.672 nan 8.290 nan 0.000 0.562 95 P HA -0.108 nan 4.420 nan 0.000 0.215 95 P C 1.618 179.005 177.300 0.144 0.000 1.153 95 P CA 0.739 63.901 63.100 0.103 0.000 0.853 95 P CB -0.153 31.607 31.700 0.101 0.000 0.788 96 F N 0.155 120.155 119.950 0.084 0.000 2.102 96 F HA -0.205 4.322 4.527 0.001 0.000 0.298 96 F C 2.045 177.971 175.800 0.210 0.000 1.105 96 F CA 1.392 59.484 58.000 0.153 0.000 1.239 96 F CB -0.775 38.288 39.000 0.104 0.000 0.991 96 F HN -0.317 nan 8.300 nan 0.000 0.474 97 V N 0.235 120.336 119.914 0.311 0.000 2.392 97 V HA -0.343 3.777 4.120 0.001 0.000 0.249 97 V C 2.278 178.425 176.094 0.087 0.000 1.059 97 V CA 2.259 64.685 62.300 0.210 0.000 1.051 97 V CB -0.795 31.148 31.823 0.200 0.000 0.658 97 V HN 0.418 nan 8.190 nan 0.000 0.455 98 Q N -0.293 119.535 119.800 0.047 0.000 2.046 98 Q HA -0.248 4.093 4.340 0.001 0.000 0.200 98 Q C 2.415 178.355 176.000 -0.100 0.000 0.975 98 Q CA 1.921 57.713 55.803 -0.017 0.000 0.836 98 Q CB -0.230 28.501 28.738 -0.011 0.000 0.896 98 Q HN 0.595 nan 8.270 nan 0.000 0.428 99 K N -0.123 120.178 120.400 -0.165 0.000 2.063 99 K HA -0.181 4.140 4.320 0.001 0.000 0.208 99 K C 0.815 177.094 176.600 -0.534 0.000 1.048 99 K CA 1.343 57.407 56.287 -0.372 0.000 0.928 99 K CB -0.059 32.166 32.500 -0.459 0.000 0.713 99 K HN 0.235 nan 8.250 nan 0.000 0.442 100 W N 1.986 123.105 121.300 -0.302 0.000 3.400 100 W HA 0.198 4.858 4.660 0.001 0.000 0.347 100 W C -0.032 176.399 176.519 -0.146 0.000 1.218 100 W CA -0.691 56.494 57.345 -0.266 0.000 1.837 100 W CB -0.199 29.015 29.460 -0.409 0.000 1.067 100 W HN 0.096 nan 8.180 nan 0.000 0.701 101 N N 0.892 119.582 118.700 -0.016 0.000 2.411 101 N HA 0.105 4.846 4.740 0.001 0.000 0.261 101 N C 1.330 176.766 175.510 -0.122 0.000 1.248 101 N CA 1.345 54.365 53.050 -0.050 0.000 0.885 101 N CB 0.496 38.933 38.487 -0.084 0.000 1.062 101 N HN 0.364 nan 8.380 nan 0.000 0.471 102 G N 3.090 111.748 108.800 -0.237 0.000 2.184 102 G HA2 -0.241 3.719 3.960 0.001 0.000 0.264 102 G HA3 -0.241 3.719 3.960 0.001 0.000 0.264 102 G C 0.691 175.547 174.900 -0.074 0.000 0.975 102 G CA 0.133 44.933 45.100 -0.500 0.000 0.642 102 G HN 0.628 nan 8.290 nan 0.000 0.536 103 K N -1.059 119.433 120.400 0.154 0.000 2.477 103 K HA 0.399 4.719 4.320 0.001 0.000 0.208 103 K C 0.467 177.251 176.600 0.306 0.000 1.117 103 K CA 0.037 56.491 56.287 0.279 0.000 1.039 103 K CB 0.813 33.499 32.500 0.310 0.000 0.937 103 K HN 0.553 nan 8.250 nan 0.000 0.570 104 M N 2.041 121.831 119.600 0.316 0.000 2.259 104 M HA 0.399 4.880 4.480 0.001 0.000 0.304 104 M C -1.649 174.756 176.300 0.175 0.000 1.019 104 M CA -0.639 54.768 55.300 0.179 0.000 0.922 104 M CB 1.167 33.841 32.600 0.123 0.000 1.600 104 M HN -0.142 nan 8.290 nan 0.000 0.433 105 L N 2.763 124.021 121.223 0.059 0.000 2.330 105 L HA 0.708 5.049 4.340 0.001 0.000 0.271 105 L C -0.813 176.023 176.870 -0.057 0.000 1.013 105 L CA -1.038 53.769 54.840 -0.054 0.000 0.816 105 L CB 1.785 43.836 42.059 -0.012 0.000 1.287 105 L HN 0.701 nan 8.230 nan 0.000 0.435 106 N N 0.889 119.383 118.700 -0.342 0.000 2.240 106 N HA 0.588 5.328 4.740 0.001 0.000 0.302 106 N C -1.552 173.599 175.510 -0.599 0.000 1.106 106 N CA -0.549 52.274 53.050 -0.378 0.000 0.778 106 N CB 2.304 40.544 38.487 -0.412 0.000 1.431 106 N HN 0.615 nan 8.380 nan 0.000 0.479 107 I N 1.805 122.012 120.570 -0.606 0.000 2.354 107 I HA 0.387 4.557 4.170 0.001 0.000 0.292 107 I C -1.127 174.928 176.117 -0.103 0.000 0.989 107 I CA -0.327 60.636 61.300 -0.562 0.000 1.188 107 I CB 0.708 38.181 38.000 -0.878 0.000 1.342 107 I HN 0.719 nan 8.210 nan 0.000 0.457 108 H N 8.023 127.043 119.070 -0.083 0.000 2.589 108 H HA 0.581 5.138 4.556 0.001 0.000 0.351 108 H C -2.494 172.812 175.328 -0.037 0.000 1.074 108 H CA -2.200 53.842 56.048 -0.010 0.000 1.203 108 H CB 2.217 32.019 29.762 0.067 0.000 1.558 108 H HN 0.330 nan 8.280 nan 0.000 0.522 109 P HA 0.109 nan 4.420 nan 0.000 0.220 109 P C -1.089 175.998 177.300 -0.357 0.000 1.793 109 P CA -0.011 62.867 63.100 -0.370 0.000 0.917 109 P CB -0.283 31.173 31.700 -0.407 0.000 1.755 110 S N -0.461 115.158 115.700 -0.136 0.000 2.638 110 S HA 0.473 4.944 4.470 0.001 0.000 0.274 110 S C -0.670 174.032 174.600 0.170 0.000 1.157 110 S CA -0.936 57.338 58.200 0.124 0.000 0.826 110 S CB 0.889 64.279 63.200 0.317 0.000 1.139 110 S HN -0.026 nan 8.310 nan 0.000 0.474 111 L N 2.325 123.628 121.223 0.134 0.000 2.401 111 L HA 0.316 4.656 4.340 0.001 0.000 0.283 111 L C -0.175 176.704 176.870 0.016 0.000 1.151 111 L CA -0.452 54.428 54.840 0.066 0.000 0.942 111 L CB -0.334 41.749 42.059 0.040 0.000 1.283 111 L HN 0.538 nan 8.230 nan 0.000 0.442 112 L N 5.566 126.797 121.223 0.013 0.000 2.514 112 L HA 0.027 4.368 4.340 0.001 0.000 0.280 112 L C -0.859 175.959 176.870 -0.086 0.000 1.223 112 L CA -0.894 53.898 54.840 -0.081 0.000 0.864 112 L CB 0.359 42.322 42.059 -0.161 0.000 1.118 112 L HN 0.431 nan 8.230 nan 0.000 0.494 113 P HA 0.045 nan 4.420 nan 0.000 0.257 113 P C 0.154 177.341 177.300 -0.188 0.000 1.281 113 P CA -0.022 62.991 63.100 -0.145 0.000 0.826 113 P CB 0.424 32.052 31.700 -0.119 0.000 1.237 114 S N 0.872 116.420 115.700 -0.252 0.000 2.562 114 S HA 0.219 4.689 4.470 0.001 0.000 0.281 114 S C 0.019 174.425 174.600 -0.323 0.000 1.333 114 S CA -0.003 57.880 58.200 -0.528 0.000 1.052 114 S CB -0.615 62.070 63.200 -0.858 0.000 0.884 114 S HN 0.147 nan 8.310 nan 0.000 0.506 115 F N -0.188 119.772 119.950 0.017 0.000 2.983 115 F HA -0.184 4.343 4.527 0.001 0.000 0.288 115 F C 0.509 176.371 175.800 0.103 0.000 0.980 115 F CA -0.088 57.940 58.000 0.047 0.000 0.965 115 F CB -2.153 36.872 39.000 0.041 0.000 0.967 115 F HN 0.459 nan 8.300 nan 0.000 0.800 116 K N 0.698 121.163 120.400 0.108 0.000 2.414 116 K HA 0.484 4.804 4.320 0.001 0.000 0.272 116 K C 0.995 177.657 176.600 0.102 0.000 0.993 116 K CA 0.557 56.835 56.287 -0.014 0.000 0.964 116 K CB 0.532 32.980 32.500 -0.086 0.000 0.925 116 K HN 0.759 nan 8.250 nan 0.000 0.487 117 G N 0.178 109.050 108.800 0.120 0.000 2.541 117 G HA2 -0.216 3.745 3.960 0.001 0.000 0.686 117 G HA3 -0.216 3.745 3.960 0.001 0.000 0.686 117 G C 0.283 175.282 174.900 0.166 0.000 1.286 117 G CA -0.226 44.947 45.100 0.120 0.000 0.894 117 G HN 0.577 nan 8.290 nan 0.000 0.575 118 S N -0.824 114.921 115.700 0.075 0.000 2.593 118 S HA 0.074 4.544 4.470 0.001 0.000 0.217 118 S C 1.009 175.598 174.600 -0.018 0.000 0.966 118 S CA 1.092 59.311 58.200 0.032 0.000 0.914 118 S CB -0.120 63.087 63.200 0.012 0.000 0.776 118 S HN 1.604 nan 8.310 nan 0.000 0.523 119 N N 1.031 119.719 118.700 -0.019 0.000 2.610 119 N HA 0.473 5.214 4.740 0.001 0.000 0.309 119 N C 0.767 176.212 175.510 -0.108 0.000 1.536 119 N CA 0.069 53.089 53.050 -0.051 0.000 0.954 119 N CB 0.315 38.787 38.487 -0.025 0.000 1.310 119 N HN 0.229 nan 8.380 nan 0.000 0.502 120 A N 0.637 123.338 122.820 -0.200 0.000 1.908 120 A HA -0.200 4.121 4.320 0.001 0.000 0.218 120 A C 1.681 179.041 177.584 -0.373 0.000 1.181 120 A CA 1.407 53.291 52.037 -0.255 0.000 0.627 120 A CB -0.985 17.796 19.000 -0.366 0.000 0.818 120 A HN 0.603 nan 8.150 nan 0.000 0.445 121 H N -1.085 117.879 119.070 -0.176 0.000 2.321 121 H HA -0.127 4.429 4.556 0.001 0.000 0.300 121 H C 2.178 177.379 175.328 -0.212 0.000 1.087 121 H CA 1.528 57.464 56.048 -0.186 0.000 1.319 121 H CB -0.033 29.654 29.762 -0.124 0.000 1.379 121 H HN 0.677 nan 8.280 nan 0.000 0.501 122 E N 0.974 121.142 120.200 -0.053 0.000 2.058 122 E HA -0.264 4.086 4.350 0.001 0.000 0.194 122 E C 2.082 178.578 176.600 -0.172 0.000 0.997 122 E CA 1.336 57.685 56.400 -0.085 0.000 0.801 122 E CB 0.066 29.735 29.700 -0.052 0.000 0.746 122 E HN 0.575 nan 8.360 nan 0.000 0.450 123 Q N -0.145 119.500 119.800 -0.258 0.000 2.061 123 Q HA -0.184 4.157 4.340 0.001 0.000 0.204 123 Q C 2.247 177.800 176.000 -0.746 0.000 0.984 123 Q CA 1.442 57.014 55.803 -0.384 0.000 0.846 123 Q CB -0.217 28.324 28.738 -0.328 0.000 0.902 123 Q HN 0.345 nan 8.270 nan 0.000 0.421 124 A N 0.912 123.090 122.820 -1.070 0.000 1.908 124 A HA -0.185 4.135 4.320 0.001 0.000 0.218 124 A C 2.076 179.460 177.584 -0.333 0.000 1.181 124 A CA 1.303 52.775 52.037 -0.942 0.000 0.627 124 A CB -0.716 17.966 19.000 -0.529 0.000 0.818 124 A HN 0.294 nan 8.150 nan 0.000 0.445 125 L N -1.038 120.051 121.223 -0.224 0.000 2.109 125 L HA -0.158 4.182 4.340 0.001 0.000 0.207 125 L C 2.563 179.385 176.870 -0.080 0.000 1.086 125 L CA 1.438 56.213 54.840 -0.108 0.000 0.760 125 L CB -0.532 41.480 42.059 -0.079 0.000 0.910 125 L HN 0.454 nan 8.230 nan 0.000 0.437 126 E N -0.517 119.625 120.200 -0.097 0.000 2.106 126 E HA -0.160 4.191 4.350 0.001 0.000 0.192 126 E C 2.086 178.677 176.600 -0.016 0.000 0.984 126 E CA 1.612 57.983 56.400 -0.049 0.000 0.806 126 E CB -0.026 29.647 29.700 -0.046 0.000 0.750 126 E HN 0.405 nan 8.360 nan 0.000 0.458 127 T N -0.936 113.610 114.554 -0.013 0.000 2.857 127 T HA -0.011 4.340 4.350 0.001 0.000 0.266 127 T C 1.336 176.076 174.700 0.068 0.000 1.048 127 T CA 1.142 63.289 62.100 0.079 0.000 1.139 127 T CB -0.025 68.988 68.868 0.241 0.000 0.874 127 T HN 0.455 nan 8.240 nan 0.000 0.455 128 G N 1.517 110.339 108.800 0.037 0.000 2.130 128 G HA2 -0.208 3.753 3.960 0.001 0.000 0.216 128 G HA3 -0.208 3.753 3.960 0.001 0.000 0.216 128 G C 0.264 175.197 174.900 0.055 0.000 0.999 128 G CA -0.064 45.056 45.100 0.033 0.000 0.686 128 G HN 0.926 nan 8.290 nan 0.000 0.515 129 V N -1.077 118.892 119.914 0.093 0.000 2.901 129 V HA 0.623 4.743 4.120 0.001 0.000 0.307 129 V C 1.456 177.590 176.094 0.066 0.000 1.084 129 V CA 1.395 63.761 62.300 0.111 0.000 1.184 129 V CB 1.095 33.042 31.823 0.207 0.000 0.941 129 V HN 1.107 nan 8.190 nan 0.000 0.493 130 T N -0.019 114.569 114.554 0.057 0.000 3.040 130 T HA 0.322 4.673 4.350 0.001 0.000 0.250 130 T C 0.297 175.022 174.700 0.043 0.000 1.058 130 T CA 0.181 62.304 62.100 0.039 0.000 0.988 130 T CB 0.107 68.991 68.868 0.028 0.000 0.993 130 T HN 0.651 nan 8.240 nan 0.000 0.519 131 V N 1.313 121.263 119.914 0.061 0.000 2.483 131 V HA 0.656 4.777 4.120 0.001 0.000 0.297 131 V C 0.016 176.169 176.094 0.100 0.000 1.027 131 V CA -0.602 61.736 62.300 0.062 0.000 0.855 131 V CB 1.562 33.414 31.823 0.048 0.000 0.995 131 V HN 0.450 nan 8.190 nan 0.000 0.424 132 T N 2.643 117.255 114.554 0.098 0.000 2.572 132 T HA 0.970 5.320 4.350 0.001 0.000 0.244 132 T C 0.054 174.811 174.700 0.095 0.000 0.860 132 T CA 0.254 62.436 62.100 0.136 0.000 1.125 132 T CB 1.796 70.752 68.868 0.147 0.000 1.491 132 T HN 1.246 nan 8.240 nan 0.000 0.532 133 G N -0.592 108.265 108.800 0.095 0.000 2.360 133 G HA2 0.425 4.386 3.960 0.001 0.000 0.276 133 G HA3 0.425 4.386 3.960 0.001 0.000 0.276 133 G C -1.012 173.921 174.900 0.055 0.000 1.256 133 G CA 0.078 45.217 45.100 0.065 0.000 0.890 133 G HN 1.508 nan 8.290 nan 0.000 0.486 134 C N -1.777 117.549 119.300 0.042 0.000 2.994 134 C HA 0.971 5.432 4.460 0.001 0.000 0.304 134 C C -0.232 174.784 174.990 0.044 0.000 1.273 134 C CA -0.669 58.366 59.018 0.028 0.000 1.537 134 C CB 1.190 28.929 27.740 -0.001 0.000 2.001 134 C HN 1.019 nan 8.230 nan 0.000 0.471 135 T N 1.488 116.077 114.554 0.060 0.000 2.881 135 T HA 0.584 4.934 4.350 0.001 0.000 0.290 135 T C -0.665 174.057 174.700 0.036 0.000 1.000 135 T CA -0.322 61.821 62.100 0.072 0.000 0.978 135 T CB 1.587 70.521 68.868 0.110 0.000 0.997 135 T HN 0.738 nan 8.240 nan 0.000 0.443 136 V N 4.840 124.738 119.914 -0.026 0.000 2.394 136 V HA 0.550 4.671 4.120 0.001 0.000 0.282 136 V C -0.226 175.838 176.094 -0.049 0.000 1.031 136 V CA -0.672 61.543 62.300 -0.142 0.000 0.881 136 V CB 0.438 32.160 31.823 -0.170 0.000 0.982 136 V HN 1.076 nan 8.190 nan 0.000 0.451 137 H N 2.070 121.042 119.070 -0.162 0.000 2.895 137 H HA 0.692 5.249 4.556 0.001 0.000 0.373 137 H C -1.109 174.144 175.328 -0.125 0.000 1.174 137 H CA -1.103 54.873 56.048 -0.119 0.000 1.144 137 H CB 0.929 30.672 29.762 -0.032 0.000 1.793 137 H HN 0.320 nan 8.280 nan 0.000 0.551 138 F N 1.316 121.294 119.950 0.046 0.000 2.563 138 F HA 0.146 4.674 4.527 0.001 0.000 0.363 138 F C 0.406 176.248 175.800 0.069 0.000 1.123 138 F CA -0.153 57.859 58.000 0.020 0.000 1.307 138 F CB 0.578 39.608 39.000 0.051 0.000 1.115 138 F HN 0.350 nan 8.300 nan 0.000 0.592 139 V N 4.033 124.088 119.914 0.234 0.000 2.470 139 V HA 0.485 4.605 4.120 0.001 0.000 0.276 139 V C 0.447 176.673 176.094 0.219 0.000 1.040 139 V CA -0.399 62.024 62.300 0.205 0.000 1.008 139 V CB 0.264 32.177 31.823 0.150 0.000 0.990 139 V HN 0.890 nan 8.190 nan 0.000 0.477 140 A N 3.548 126.492 122.820 0.208 0.000 2.346 140 A HA 0.587 4.907 4.320 0.001 0.000 0.313 140 A C 1.014 178.673 177.584 0.124 0.000 1.140 140 A CA -0.500 51.622 52.037 0.141 0.000 0.826 140 A CB 0.972 20.039 19.000 0.112 0.000 1.332 140 A HN 0.813 nan 8.150 nan 0.000 0.457 141 E N -0.083 120.175 120.200 0.096 0.000 2.049 141 E HA -0.194 4.156 4.350 0.001 0.000 0.198 141 E C -0.438 176.207 176.600 0.076 0.000 1.007 141 E CA 1.464 57.917 56.400 0.089 0.000 0.809 141 E CB -0.083 29.657 29.700 0.068 0.000 0.749 141 E HN 0.714 nan 8.360 nan 0.000 0.450 142 D N 0.387 120.820 120.400 0.056 0.000 2.417 142 D HA 0.033 4.674 4.640 0.001 0.000 0.250 142 D C -0.840 175.481 176.300 0.035 0.000 1.166 142 D CA 0.036 54.057 54.000 0.035 0.000 0.881 142 D CB 1.206 42.015 40.800 0.015 0.000 1.164 142 D HN -0.147 nan 8.370 nan 0.000 0.467 143 V N 4.127 124.057 119.914 0.027 0.000 2.599 143 V HA -0.047 4.073 4.120 0.001 0.000 0.300 143 V C 0.471 176.536 176.094 -0.049 0.000 1.034 143 V CA 0.135 62.450 62.300 0.025 0.000 1.115 143 V CB 0.436 32.273 31.823 0.024 0.000 0.934 143 V HN 0.669 nan 8.190 nan 0.000 0.485 144 D N 3.298 123.654 120.400 -0.074 0.000 2.837 144 D HA -0.223 4.418 4.640 0.001 0.000 0.230 144 D C 0.757 176.815 176.300 -0.404 0.000 1.152 144 D CA 1.310 55.090 54.000 -0.366 0.000 0.736 144 D CB -0.831 39.690 40.800 -0.465 0.000 1.084 144 D HN 0.859 nan 8.370 nan 0.000 0.429 145 A N -0.815 121.868 122.820 -0.228 0.000 2.551 145 A HA 0.541 4.862 4.320 0.001 0.000 0.252 145 A C 1.336 178.887 177.584 -0.055 0.000 1.199 145 A CA 0.602 52.554 52.037 -0.141 0.000 0.972 145 A CB 0.602 19.562 19.000 -0.066 0.000 1.153 145 A HN 0.313 nan 8.150 nan 0.000 0.559 146 G N -0.439 108.378 108.800 0.028 0.000 2.684 146 G HA2 0.405 4.365 3.960 0.001 0.000 0.255 146 G HA3 0.405 4.365 3.960 0.001 0.000 0.255 146 G C -0.221 174.789 174.900 0.184 0.000 1.219 146 G CA -0.280 44.935 45.100 0.192 0.000 0.901 146 G HN 0.195 nan 8.290 nan 0.000 0.548 147 Q N -0.525 119.428 119.800 0.254 0.000 2.313 147 Q HA 0.164 4.505 4.340 0.001 0.000 0.266 147 Q C 0.352 176.499 176.000 0.245 0.000 0.989 147 Q CA 0.180 56.125 55.803 0.236 0.000 0.890 147 Q CB 1.435 30.330 28.738 0.262 0.000 1.200 147 Q HN 0.372 nan 8.270 nan 0.000 0.396 148 I N 3.540 124.204 120.570 0.156 0.000 2.496 148 I HA -0.030 4.141 4.170 0.001 0.000 0.285 148 I C 1.338 177.519 176.117 0.107 0.000 1.080 148 I CA 0.165 61.536 61.300 0.120 0.000 1.404 148 I CB 0.516 38.565 38.000 0.080 0.000 1.403 148 I HN 0.593 nan 8.210 nan 0.000 0.539 149 I N 5.919 126.508 120.570 0.031 0.000 2.681 149 I HA 0.153 4.323 4.170 0.001 0.000 0.247 149 I C 0.280 176.449 176.117 0.087 0.000 1.091 149 I CA 0.613 61.909 61.300 -0.006 0.000 1.442 149 I CB 0.213 38.086 38.000 -0.212 0.000 1.219 149 I HN 0.331 nan 8.210 nan 0.000 0.451 150 L N 0.075 121.333 121.223 0.059 0.000 2.415 150 L HA 0.499 4.839 4.340 0.001 0.000 0.256 150 L C -1.305 175.604 176.870 0.065 0.000 1.010 150 L CA -0.631 54.264 54.840 0.092 0.000 0.826 150 L CB 2.419 44.533 42.059 0.092 0.000 1.405 150 L HN 0.104 nan 8.230 nan 0.000 0.410 151 Q N 0.920 120.761 119.800 0.068 0.000 2.416 151 Q HA 0.528 4.869 4.340 0.001 0.000 0.281 151 Q C -1.589 174.441 176.000 0.050 0.000 1.067 151 Q CA -0.828 55.007 55.803 0.053 0.000 0.809 151 Q CB 3.576 32.343 28.738 0.049 0.000 1.418 151 Q HN 0.490 nan 8.270 nan 0.000 0.411 152 E N 0.649 120.875 120.200 0.043 0.000 2.263 152 E HA 0.598 4.949 4.350 0.001 0.000 0.268 152 E C -1.563 175.059 176.600 0.037 0.000 0.884 152 E CA -0.546 55.877 56.400 0.039 0.000 0.766 152 E CB 1.581 31.304 29.700 0.039 0.000 1.196 152 E HN 0.703 nan 8.360 nan 0.000 0.416 153 A N 3.003 125.843 122.820 0.034 0.000 2.388 153 A HA 0.527 4.847 4.320 0.001 0.000 0.257 153 A C -0.622 176.981 177.584 0.031 0.000 1.095 153 A CA -0.307 51.751 52.037 0.035 0.000 0.791 153 A CB 0.804 19.822 19.000 0.030 0.000 1.029 153 A HN 0.381 nan 8.150 nan 0.000 0.489 154 V N 4.513 124.448 119.914 0.035 0.000 2.686 154 V HA 0.428 4.549 4.120 0.001 0.000 0.306 154 V C -2.382 173.729 176.094 0.029 0.000 1.065 154 V CA -1.397 60.919 62.300 0.026 0.000 0.894 154 V CB 2.153 33.991 31.823 0.024 0.000 1.004 154 V HN 0.888 nan 8.190 nan 0.000 0.424 155 P HA 0.228 nan 4.420 nan 0.000 0.271 155 P C -0.730 176.578 177.300 0.013 0.000 1.218 155 P CA -0.018 63.092 63.100 0.017 0.000 0.780 155 P CB 1.285 32.991 31.700 0.010 0.000 0.901 156 V N 3.843 123.766 119.914 0.016 0.000 2.439 156 V HA 0.269 4.390 4.120 0.001 0.000 0.282 156 V C 0.739 176.833 176.094 0.000 0.000 1.039 156 V CA -0.420 61.884 62.300 0.006 0.000 0.913 156 V CB 1.187 33.018 31.823 0.013 0.000 0.983 156 V HN 0.470 nan 8.190 nan 0.000 0.460 157 K N 3.247 123.642 120.400 -0.010 0.000 2.130 157 K HA 0.468 4.789 4.320 0.001 0.000 0.268 157 K C -0.048 176.545 176.600 -0.011 0.000 0.983 157 K CA -0.954 55.328 56.287 -0.010 0.000 0.893 157 K CB 1.299 33.791 32.500 -0.014 0.000 1.066 157 K HN 0.528 nan 8.250 nan 0.000 0.450 158 R N -0.068 120.427 120.500 -0.008 0.000 2.538 158 R HA 0.010 4.350 4.340 0.001 0.000 0.282 158 R C 1.032 177.325 176.300 -0.012 0.000 1.009 158 R CA 1.997 58.092 56.100 -0.008 0.000 1.063 158 R CB -0.058 30.239 30.300 -0.005 0.000 0.945 158 R HN 0.976 nan 8.270 nan 0.000 0.414 159 G N 2.226 111.017 108.800 -0.015 0.000 2.175 159 G HA2 -0.264 3.697 3.960 0.001 0.000 0.244 159 G HA3 -0.264 3.697 3.960 0.001 0.000 0.244 159 G C -0.249 174.636 174.900 -0.024 0.000 0.982 159 G CA 0.014 45.103 45.100 -0.018 0.000 0.641 159 G HN 0.632 nan 8.290 nan 0.000 0.527 160 D N 1.863 122.246 120.400 -0.028 0.000 2.472 160 D HA 0.432 5.072 4.640 0.001 0.000 0.237 160 D C 1.407 177.681 176.300 -0.044 0.000 1.141 160 D CA 1.407 55.383 54.000 -0.039 0.000 0.875 160 D CB 0.942 41.716 40.800 -0.043 0.000 1.192 160 D HN 0.555 nan 8.370 nan 0.000 0.450 161 T N -1.765 112.757 114.554 -0.053 0.000 2.923 161 T HA 0.308 4.658 4.350 0.001 0.000 0.281 161 T C 1.571 176.222 174.700 -0.081 0.000 0.995 161 T CA -0.909 61.158 62.100 -0.056 0.000 0.985 161 T CB 0.766 69.604 68.868 -0.049 0.000 1.114 161 T HN 0.035 nan 8.240 nan 0.000 0.548 162 V N 1.112 120.981 119.914 -0.074 0.000 2.332 162 V HA -0.153 3.967 4.120 0.001 0.000 0.248 162 V C 3.094 179.088 176.094 -0.166 0.000 1.055 162 V CA 2.446 64.686 62.300 -0.101 0.000 1.038 162 V CB -1.632 30.164 31.823 -0.045 0.000 0.651 162 V HN 1.060 nan 8.190 nan 0.000 0.450 163 A N 0.698 123.451 122.820 -0.111 0.000 1.902 163 A HA -0.230 4.090 4.320 0.001 0.000 0.217 163 A C 2.517 180.023 177.584 -0.128 0.000 1.181 163 A CA 2.630 54.602 52.037 -0.110 0.000 0.623 163 A CB -0.983 17.977 19.000 -0.067 0.000 0.818 163 A HN 0.648 nan 8.150 nan 0.000 0.443 164 T N -2.040 112.448 114.554 -0.110 0.000 2.812 164 T HA -0.083 4.267 4.350 0.001 0.000 0.264 164 T C 1.794 176.413 174.700 -0.134 0.000 1.042 164 T CA 1.366 63.406 62.100 -0.100 0.000 1.140 164 T CB -0.495 68.332 68.868 -0.069 0.000 0.870 164 T HN 0.184 nan 8.240 nan 0.000 0.445 165 L N 1.653 122.773 121.223 -0.170 0.000 2.046 165 L HA 0.074 4.415 4.340 0.001 0.000 0.208 165 L C 2.796 179.451 176.870 -0.359 0.000 1.077 165 L CA 1.967 56.685 54.840 -0.203 0.000 0.747 165 L CB -1.230 40.728 42.059 -0.168 0.000 0.896 165 L HN 0.394 nan 8.230 nan 0.000 0.432 166 S N -0.867 114.477 115.700 -0.594 0.000 2.359 166 S HA -0.273 4.197 4.470 0.001 0.000 0.224 166 S C 2.035 176.470 174.600 -0.275 0.000 1.035 166 S CA 1.603 59.378 58.200 -0.709 0.000 1.018 166 S CB -0.375 62.512 63.200 -0.522 0.000 0.876 166 S HN 0.615 nan 8.310 nan 0.000 0.448 167 E N 1.157 121.243 120.200 -0.190 0.000 2.077 167 E HA -0.114 4.237 4.350 0.001 0.000 0.193 167 E C 2.246 178.779 176.600 -0.112 0.000 0.989 167 E CA 1.360 57.689 56.400 -0.118 0.000 0.800 167 E CB -0.332 29.318 29.700 -0.083 0.000 0.746 167 E HN 0.515 nan 8.360 nan 0.000 0.452 168 R N -0.530 119.906 120.500 -0.106 0.000 2.081 168 R HA -0.091 4.250 4.340 0.001 0.000 0.235 168 R C 2.202 178.460 176.300 -0.070 0.000 1.131 168 R CA 1.466 57.521 56.100 -0.076 0.000 0.960 168 R CB -0.223 30.042 30.300 -0.058 0.000 0.856 168 R HN 0.144 nan 8.270 nan 0.000 0.436 169 V N 1.316 121.193 119.914 -0.062 0.000 2.427 169 V HA -0.227 3.893 4.120 0.001 0.000 0.248 169 V C 2.131 178.184 176.094 -0.069 0.000 1.051 169 V CA 1.736 64.028 62.300 -0.014 0.000 1.048 169 V CB -0.381 31.509 31.823 0.112 0.000 0.666 169 V HN 0.353 nan 8.190 nan 0.000 0.456 170 K N -0.109 120.215 120.400 -0.127 0.000 2.103 170 K HA -0.140 4.180 4.320 0.001 0.000 0.207 170 K C 2.074 178.347 176.600 -0.544 0.000 1.048 170 K CA 1.377 57.498 56.287 -0.276 0.000 0.930 170 K CB -0.320 32.036 32.500 -0.241 0.000 0.716 170 K HN 0.388 nan 8.250 nan 0.000 0.444 171 L N 0.309 121.328 121.223 -0.340 0.000 2.046 171 L HA -0.201 4.139 4.340 0.001 0.000 0.208 171 L C 2.603 179.404 176.870 -0.115 0.000 1.077 171 L CA 1.213 55.910 54.840 -0.238 0.000 0.747 171 L CB -0.698 41.308 42.059 -0.088 0.000 0.896 171 L HN 0.216 nan 8.230 nan 0.000 0.432 172 A N -0.028 122.746 122.820 -0.076 0.000 1.898 172 A HA -0.197 4.124 4.320 0.001 0.000 0.216 172 A C 2.163 179.756 177.584 0.015 0.000 1.181 172 A CA 1.455 53.485 52.037 -0.011 0.000 0.620 172 A CB -0.396 18.604 19.000 -0.001 0.000 0.819 172 A HN 0.443 nan 8.150 nan 0.000 0.442 173 E N -0.705 119.482 120.200 -0.021 0.000 2.085 173 E HA -0.230 4.120 4.350 0.001 0.000 0.194 173 E C 1.717 178.446 176.600 0.215 0.000 0.994 173 E CA 1.428 57.864 56.400 0.060 0.000 0.801 173 E CB -0.394 29.330 29.700 0.039 0.000 0.743 173 E HN 0.856 nan 8.360 nan 0.000 0.453 174 H N 0.132 119.260 119.070 0.096 0.000 2.489 174 H HA -0.030 4.526 4.556 0.001 0.000 0.293 174 H C 1.918 177.293 175.328 0.079 0.000 1.066 174 H CA 0.583 56.685 56.048 0.089 0.000 1.305 174 H CB 0.246 30.042 29.762 0.057 0.000 1.386 174 H HN 0.036 nan 8.280 nan 0.000 0.551 175 K N 0.714 121.226 120.400 0.186 0.000 2.078 175 K HA -0.010 4.311 4.320 0.001 0.000 0.203 175 K C 2.257 178.934 176.600 0.128 0.000 1.043 175 K CA 1.119 57.482 56.287 0.127 0.000 0.960 175 K CB 0.134 32.688 32.500 0.090 0.000 0.761 175 K HN 0.308 nan 8.250 nan 0.000 0.448 176 I N -1.754 118.894 120.570 0.130 0.000 2.617 176 I HA -0.087 4.084 4.170 0.001 0.000 0.256 176 I C 2.117 178.348 176.117 0.190 0.000 1.167 176 I CA 0.825 62.200 61.300 0.125 0.000 1.469 176 I CB -0.233 37.817 38.000 0.084 0.000 1.098 176 I HN -0.093 nan 8.210 nan 0.000 0.436 177 F N 3.271 123.241 119.950 0.033 0.000 2.084 177 F HA 0.095 4.622 4.527 0.001 0.000 0.296 177 F C -0.468 175.327 175.800 -0.009 0.000 1.111 177 F CA 0.789 58.794 58.000 0.009 0.000 1.224 177 F CB -1.979 37.038 39.000 0.028 0.000 0.991 177 F HN 0.081 nan 8.300 nan 0.000 0.471 178 P HA -0.089 nan 4.420 nan 0.000 0.217 178 P C 1.601 178.918 177.300 0.027 0.000 1.150 178 P CA 2.204 65.300 63.100 -0.007 0.000 0.832 178 P CB -0.301 31.395 31.700 -0.008 0.000 0.787 179 A N 0.194 123.056 122.820 0.069 0.000 1.902 179 A HA -0.111 4.210 4.320 0.001 0.000 0.217 179 A C 2.333 179.944 177.584 0.044 0.000 1.181 179 A CA 2.152 54.226 52.037 0.061 0.000 0.623 179 A CB -1.582 17.467 19.000 0.083 0.000 0.818 179 A HN 0.203 nan 8.150 nan 0.000 0.443 180 A N -0.527 122.333 122.820 0.065 0.000 1.898 180 A HA 0.034 4.355 4.320 0.001 0.000 0.216 180 A C 2.110 179.680 177.584 -0.023 0.000 1.181 180 A CA 1.616 53.662 52.037 0.015 0.000 0.620 180 A CB -0.630 18.395 19.000 0.042 0.000 0.819 180 A HN 0.715 nan 8.150 nan 0.000 0.442 181 L N -0.317 120.911 121.223 0.008 0.000 2.012 181 L HA -0.228 4.113 4.340 0.001 0.000 0.210 181 L C 2.366 179.208 176.870 -0.046 0.000 1.073 181 L CA 2.370 57.182 54.840 -0.047 0.000 0.748 181 L CB -0.766 41.220 42.059 -0.122 0.000 0.891 181 L HN 0.367 nan 8.230 nan 0.000 0.431 182 Q N -0.362 119.417 119.800 -0.035 0.000 2.096 182 Q HA -0.179 4.161 4.340 0.001 0.000 0.204 182 Q C 2.408 178.386 176.000 -0.037 0.000 0.982 182 Q CA 1.983 57.770 55.803 -0.027 0.000 0.850 182 Q CB -0.540 28.192 28.738 -0.010 0.000 0.901 182 Q HN 0.575 nan 8.270 nan 0.000 0.422 183 L N -0.306 120.881 121.223 -0.060 0.000 2.046 183 L HA -0.174 4.166 4.340 0.001 0.000 0.208 183 L C 2.401 179.196 176.870 -0.125 0.000 1.077 183 L CA 0.864 55.628 54.840 -0.127 0.000 0.747 183 L CB -0.432 41.492 42.059 -0.226 0.000 0.896 183 L HN 0.039 nan 8.230 nan 0.000 0.432 184 V N -0.401 119.461 119.914 -0.086 0.000 2.346 184 V HA -0.166 3.954 4.120 0.001 0.000 0.244 184 V C 2.701 178.796 176.094 0.003 0.000 1.037 184 V CA 1.507 63.797 62.300 -0.017 0.000 1.029 184 V CB -0.737 31.101 31.823 0.024 0.000 0.663 184 V HN 0.434 nan 8.190 nan 0.000 0.454 185 A N 0.865 123.680 122.820 -0.008 0.000 1.883 185 A HA -0.153 4.167 4.320 0.001 0.000 0.217 185 A C 1.880 179.462 177.584 -0.004 0.000 1.186 185 A CA 1.826 53.862 52.037 -0.001 0.000 0.624 185 A CB -0.705 18.288 19.000 -0.013 0.000 0.822 185 A HN 0.678 nan 8.150 nan 0.000 0.444 186 S N -1.574 114.118 115.700 -0.013 0.000 2.633 186 S HA 0.405 4.875 4.470 0.001 0.000 0.257 186 S C 1.444 176.037 174.600 -0.013 0.000 1.265 186 S CA 0.001 58.195 58.200 -0.009 0.000 0.980 186 S CB 0.335 63.531 63.200 -0.007 0.000 1.017 186 S HN 0.722 nan 8.310 nan 0.000 0.577 187 G N -0.237 108.559 108.800 -0.007 0.000 2.498 187 G HA2 -0.041 3.919 3.960 0.001 0.000 0.219 187 G HA3 -0.041 3.919 3.960 0.001 0.000 0.219 187 G C 1.103 175.988 174.900 -0.026 0.000 1.119 187 G CA 0.972 46.068 45.100 -0.008 0.000 0.766 187 G HN 0.742 nan 8.290 nan 0.000 0.552 188 T N -0.162 114.363 114.554 -0.049 0.000 2.708 188 T HA 0.030 4.380 4.350 0.001 0.000 0.266 188 T C 0.802 175.369 174.700 -0.220 0.000 1.037 188 T CA 0.718 62.767 62.100 -0.084 0.000 1.146 188 T CB 0.106 68.921 68.868 -0.089 0.000 0.865 188 T HN -0.002 nan 8.240 nan 0.000 0.435 189 V N 1.281 121.024 119.914 -0.285 0.000 2.604 189 V HA 0.491 4.611 4.120 0.001 0.000 0.305 189 V C -0.817 175.218 176.094 -0.097 0.000 1.043 189 V CA -0.811 61.263 62.300 -0.376 0.000 0.888 189 V CB 2.036 33.475 31.823 -0.640 0.000 0.995 189 V HN 0.296 nan 8.190 nan 0.000 0.429 190 Q N 2.318 122.090 119.800 -0.047 0.000 2.421 190 Q HA 0.547 4.888 4.340 0.001 0.000 0.280 190 Q C -1.435 174.549 176.000 -0.027 0.000 1.085 190 Q CA -0.999 54.804 55.803 -0.001 0.000 0.807 190 Q CB 3.078 31.794 28.738 -0.036 0.000 1.405 190 Q HN 0.608 nan 8.270 nan 0.000 0.419 191 L N 1.709 122.786 121.223 -0.244 0.000 2.361 191 L HA 0.397 4.738 4.340 0.001 0.000 0.278 191 L C 0.378 177.144 176.870 -0.172 0.000 1.113 191 L CA 0.537 55.178 54.840 -0.332 0.000 0.849 191 L CB 0.500 42.118 42.059 -0.735 0.000 1.155 191 L HN 0.738 nan 8.230 nan 0.000 0.452 192 G N 3.031 111.779 108.800 -0.087 0.000 2.653 192 G HA2 0.080 4.041 3.960 0.001 0.000 0.265 192 G HA3 0.080 4.041 3.960 0.001 0.000 0.265 192 G C 0.399 175.262 174.900 -0.061 0.000 1.237 192 G CA -0.283 44.785 45.100 -0.053 0.000 0.946 192 G HN 0.798 nan 8.290 nan 0.000 0.522 193 E N -0.274 119.901 120.200 -0.042 0.000 2.274 193 E HA -0.114 4.236 4.350 0.001 0.000 0.194 193 E C 1.992 178.574 176.600 -0.031 0.000 0.996 193 E CA 0.984 57.360 56.400 -0.040 0.000 0.840 193 E CB 0.139 29.821 29.700 -0.031 0.000 0.772 193 E HN 0.563 nan 8.360 nan 0.000 0.491 194 N N -0.875 117.813 118.700 -0.021 0.000 2.412 194 N HA 0.010 4.751 4.740 0.001 0.000 0.184 194 N C 1.154 176.656 175.510 -0.013 0.000 1.101 194 N CA 0.992 54.035 53.050 -0.012 0.000 0.881 194 N CB 0.539 39.026 38.487 -0.000 0.000 0.969 194 N HN 0.148 nan 8.380 nan 0.000 0.459 195 G N -0.502 108.282 108.800 -0.026 0.000 2.175 195 G HA2 -0.240 3.721 3.960 0.001 0.000 0.244 195 G HA3 -0.240 3.721 3.960 0.001 0.000 0.244 195 G C -0.258 174.636 174.900 -0.010 0.000 0.982 195 G CA 0.133 45.215 45.100 -0.031 0.000 0.641 195 G HN 0.370 nan 8.290 nan 0.000 0.527 196 K N 0.396 120.801 120.400 0.007 0.000 2.095 196 K HA 0.580 4.900 4.320 0.001 0.000 0.252 196 K C 0.743 177.379 176.600 0.061 0.000 0.977 196 K CA -1.071 55.242 56.287 0.043 0.000 0.900 196 K CB 1.292 33.822 32.500 0.049 0.000 1.060 196 K HN 0.161 nan 8.250 nan 0.000 0.449 197 I N 1.567 122.207 120.570 0.116 0.000 2.517 197 I HA -0.062 4.109 4.170 0.001 0.000 0.285 197 I C 0.293 176.506 176.117 0.159 0.000 1.106 197 I CA -0.118 61.275 61.300 0.155 0.000 1.402 197 I CB 0.449 38.578 38.000 0.215 0.000 1.399 197 I HN 0.451 nan 8.210 nan 0.000 0.535 198 C N 8.385 127.748 119.300 0.104 0.000 2.345 198 C HA 0.463 4.923 4.460 0.001 0.000 0.323 198 C C -0.565 174.482 174.990 0.096 0.000 1.276 198 C CA -0.726 58.369 59.018 0.129 0.000 1.543 198 C CB 0.114 27.895 27.740 0.069 0.000 2.211 198 C HN 0.748 nan 8.230 nan 0.000 0.493 199 W N 6.322 127.651 121.300 0.049 0.000 2.367 199 W HA 0.466 5.126 4.660 0.001 0.000 0.329 199 W C 0.418 176.957 176.519 0.034 0.000 1.066 199 W CA -0.327 57.045 57.345 0.044 0.000 1.435 199 W CB 0.417 29.899 29.460 0.038 0.000 1.296 199 W HN 0.579 nan 8.180 nan 0.000 0.401 200 V N 0.000 120.004 119.914 0.150 0.000 2.409 200 V HA 0.000 4.120 4.120 0.001 0.000 0.244 200 V CA 0.000 62.361 62.300 0.102 0.000 1.235 200 V CB 0.000 31.852 31.823 0.048 0.000 1.184 200 V HN 0.000 nan 8.190 nan 0.000 0.556