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 1zly_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 0.000 177.594 177.584 0.016 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 R N 0.989 121.509 120.500 0.032 0.000 2.308 2 R HA 0.590 4.930 4.340 0.000 0.000 0.305 2 R C -0.691 175.622 176.300 0.021 0.000 1.053 2 R CA -0.433 55.687 56.100 0.033 0.000 0.957 2 R CB 1.541 31.878 30.300 0.061 0.000 1.022 2 R HN 0.427 nan 8.270 nan 0.000 0.461 3 V N 1.814 121.718 119.914 -0.017 0.000 2.628 3 V HA 0.643 4.763 4.120 0.000 0.000 0.306 3 V C -0.315 175.714 176.094 -0.109 0.000 1.045 3 V CA -0.909 61.355 62.300 -0.059 0.000 0.905 3 V CB 1.909 33.682 31.823 -0.083 0.000 0.997 3 V HN 0.899 nan 8.190 nan 0.000 0.436 4 A N 3.844 126.571 122.820 -0.155 0.000 2.318 4 A HA 0.828 5.148 4.320 0.000 0.000 0.317 4 A C -0.918 176.532 177.584 -0.223 0.000 1.159 4 A CA -0.512 51.395 52.037 -0.217 0.000 0.799 4 A CB 1.427 20.264 19.000 -0.271 0.000 1.194 4 A HN 0.652 nan 8.150 nan 0.000 0.479 5 V N 4.131 123.917 119.914 -0.214 0.000 2.370 5 V HA 0.373 4.493 4.120 0.000 0.000 0.283 5 V C -0.232 175.739 176.094 -0.205 0.000 1.023 5 V CA -0.271 61.914 62.300 -0.192 0.000 0.857 5 V CB 1.159 32.882 31.823 -0.167 0.000 0.985 5 V HN 0.755 nan 8.190 nan 0.000 0.443 6 L N 6.795 127.872 121.223 -0.243 0.000 2.295 6 L HA 0.695 5.035 4.340 0.000 0.000 0.285 6 L C -0.069 176.753 176.870 -0.080 0.000 1.035 6 L CA -0.352 54.287 54.840 -0.335 0.000 0.806 6 L CB 1.346 42.884 42.059 -0.869 0.000 1.214 6 L HN 0.664 nan 8.230 nan 0.000 0.426 7 I N -1.139 119.487 120.570 0.092 0.000 3.516 7 I HA 0.665 4.835 4.170 0.000 0.000 0.297 7 I C 0.069 176.382 176.117 0.327 0.000 1.139 7 I CA -0.634 60.793 61.300 0.211 0.000 1.020 7 I CB 2.318 40.377 38.000 0.098 0.000 1.341 7 I HN 0.458 nan 8.210 nan 0.000 0.490 8 S N -0.905 114.908 115.700 0.188 0.000 2.551 8 S HA 0.464 4.934 4.470 0.000 0.000 0.276 8 S C 0.167 174.804 174.600 0.062 0.000 1.051 8 S CA 0.078 58.346 58.200 0.113 0.000 1.377 8 S CB 1.054 64.280 63.200 0.044 0.000 1.208 8 S HN 1.110 nan 8.310 nan 0.000 0.656 9 G N 1.099 109.939 108.800 0.065 0.000 3.100 9 G HA2 0.360 4.320 3.960 0.000 0.000 0.174 9 G HA3 0.360 4.320 3.960 0.000 0.000 0.174 9 G C 0.544 175.468 174.900 0.041 0.000 1.136 9 G CA 0.521 45.648 45.100 0.044 0.000 0.881 9 G HN 0.009 nan 8.290 nan 0.000 0.616 10 T N 0.656 115.233 114.554 0.039 0.000 2.653 10 T HA 0.143 4.493 4.350 0.000 0.000 0.268 10 T C 1.732 176.452 174.700 0.034 0.000 1.035 10 T CA 2.664 64.784 62.100 0.034 0.000 1.154 10 T CB -0.791 68.100 68.868 0.039 0.000 0.862 10 T HN 2.198 nan 8.240 nan 0.000 0.441 11 G N 0.964 109.793 108.800 0.049 0.000 2.341 11 G HA2 -0.231 3.730 3.960 0.000 0.000 0.278 11 G HA3 -0.231 3.730 3.960 0.000 0.000 0.278 11 G C 0.934 175.850 174.900 0.028 0.000 1.111 11 G CA 0.826 45.951 45.100 0.041 0.000 0.982 11 G HN 0.746 nan 8.290 nan 0.000 0.502 12 S N -0.774 114.968 115.700 0.069 0.000 2.406 12 S HA -0.049 4.422 4.470 0.000 0.000 0.228 12 S C 1.884 176.454 174.600 -0.049 0.000 1.020 12 S CA 1.246 59.480 58.200 0.057 0.000 0.965 12 S CB -0.065 63.272 63.200 0.228 0.000 0.798 12 S HN 0.439 nan 8.310 nan 0.000 0.488 13 N N 1.357 120.119 118.700 0.103 0.000 2.300 13 N HA 0.055 4.795 4.740 0.000 0.000 0.179 13 N C 1.649 177.138 175.510 -0.035 0.000 1.016 13 N CA 0.950 54.072 53.050 0.120 0.000 0.876 13 N CB -0.462 38.229 38.487 0.340 0.000 0.979 13 N HN 0.393 nan 8.380 nan 0.000 0.432 14 L N 1.855 123.056 121.223 -0.037 0.000 2.017 14 L HA -0.155 4.185 4.340 0.000 0.000 0.208 14 L C 2.342 179.138 176.870 -0.123 0.000 1.073 14 L CA 1.810 56.595 54.840 -0.091 0.000 0.745 14 L CB -0.890 41.137 42.059 -0.054 0.000 0.894 14 L HN 0.002 nan 8.230 nan 0.000 0.432 15 Q N -0.048 119.680 119.800 -0.121 0.000 2.084 15 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 15 Q C 2.172 178.073 176.000 -0.165 0.000 0.978 15 Q CA 2.219 57.943 55.803 -0.131 0.000 0.844 15 Q CB -0.572 28.091 28.738 -0.125 0.000 0.898 15 Q HN 0.631 nan 8.270 nan 0.000 0.426 16 A N -0.003 122.672 122.820 -0.240 0.000 1.902 16 A HA -0.141 4.179 4.320 0.000 0.000 0.217 16 A C 2.112 179.606 177.584 -0.150 0.000 1.181 16 A CA 1.485 53.391 52.037 -0.218 0.000 0.623 16 A CB -0.765 18.071 19.000 -0.274 0.000 0.818 16 A HN 0.454 nan 8.150 nan 0.000 0.443 17 L N -0.687 120.426 121.223 -0.183 0.000 2.141 17 L HA -0.137 4.203 4.340 0.000 0.000 0.209 17 L C 2.440 179.219 176.870 -0.151 0.000 1.094 17 L CA 0.904 55.618 54.840 -0.209 0.000 0.763 17 L CB -0.472 41.394 42.059 -0.321 0.000 0.908 17 L HN 0.390 nan 8.230 nan 0.000 0.437 18 I N -0.066 120.426 120.570 -0.130 0.000 2.163 18 I HA -0.283 3.887 4.170 0.000 0.000 0.240 18 I C 2.099 178.169 176.117 -0.079 0.000 1.081 18 I CA 1.287 62.528 61.300 -0.098 0.000 1.353 18 I CB -0.390 37.558 38.000 -0.086 0.000 1.054 18 I HN 0.249 nan 8.210 nan 0.000 0.407 19 D N 0.222 120.575 120.400 -0.078 0.000 2.123 19 D HA -0.189 4.452 4.640 0.000 0.000 0.196 19 D C 2.260 178.530 176.300 -0.051 0.000 0.992 19 D CA 1.469 55.434 54.000 -0.058 0.000 0.833 19 D CB -0.311 40.455 40.800 -0.057 0.000 0.954 19 D HN 0.160 nan 8.370 nan 0.000 0.455 20 S N -0.197 115.466 115.700 -0.061 0.000 2.355 20 S HA -0.128 4.342 4.470 0.000 0.000 0.222 20 S C 1.950 176.521 174.600 -0.049 0.000 1.031 20 S CA 1.988 60.158 58.200 -0.050 0.000 0.993 20 S CB -0.440 62.725 63.200 -0.058 0.000 0.859 20 S HN 0.435 nan 8.310 nan 0.000 0.453 21 T N -1.030 113.485 114.554 -0.065 0.000 3.163 21 T HA 0.178 4.529 4.350 0.000 0.000 0.260 21 T C 1.568 176.243 174.700 -0.042 0.000 1.156 21 T CA 0.327 62.393 62.100 -0.057 0.000 1.072 21 T CB -0.285 68.539 68.868 -0.072 0.000 0.937 21 T HN 0.325 nan 8.240 nan 0.000 0.528 22 R N 0.494 120.971 120.500 -0.039 0.000 2.254 22 R HA 0.163 4.503 4.340 0.000 0.000 0.195 22 R C 0.323 176.610 176.300 -0.021 0.000 0.957 22 R CA 0.084 56.167 56.100 -0.029 0.000 1.024 22 R CB 0.203 30.485 30.300 -0.030 0.000 0.952 22 R HN 0.425 nan 8.270 nan 0.000 0.484 23 E N 0.806 120.994 120.200 -0.021 0.000 2.413 23 E HA -0.019 4.331 4.350 0.000 0.000 0.263 23 E C -1.772 174.822 176.600 -0.011 0.000 1.015 23 E CA -1.494 54.898 56.400 -0.014 0.000 0.916 23 E CB 0.481 30.174 29.700 -0.011 0.000 0.947 23 E HN -0.045 nan 8.360 nan 0.000 0.440 24 P HA -0.150 nan 4.420 nan 0.000 0.216 24 P C 0.413 177.710 177.300 -0.004 0.000 1.150 24 P CA 1.452 64.549 63.100 -0.005 0.000 0.843 24 P CB 0.203 31.902 31.700 -0.003 0.000 0.787 25 N N -1.337 117.362 118.700 -0.003 0.000 2.383 25 N HA 0.021 4.761 4.740 0.000 0.000 0.192 25 N C 0.214 175.721 175.510 -0.004 0.000 1.141 25 N CA -0.219 52.830 53.050 -0.001 0.000 0.851 25 N CB -0.030 38.459 38.487 0.003 0.000 0.976 25 N HN 0.044 nan 8.380 nan 0.000 0.465 26 S N 0.101 115.795 115.700 -0.010 0.000 2.533 26 S HA 0.073 4.543 4.470 0.000 0.000 0.282 26 S C 1.038 175.630 174.600 -0.014 0.000 1.304 26 S CA -0.374 57.816 58.200 -0.015 0.000 1.063 26 S CB 0.702 63.888 63.200 -0.024 0.000 0.881 26 S HN 0.099 nan 8.310 nan 0.000 0.493 27 S N 3.445 119.136 115.700 -0.015 0.000 2.575 27 S HA 0.384 4.855 4.470 0.000 0.000 0.215 27 S C 0.369 174.960 174.600 -0.015 0.000 0.966 27 S CA 0.076 58.268 58.200 -0.012 0.000 0.911 27 S CB 0.094 63.287 63.200 -0.010 0.000 0.780 27 S HN 0.853 nan 8.310 nan 0.000 0.514 28 A N 1.957 124.763 122.820 -0.024 0.000 2.374 28 A HA 0.729 5.050 4.320 0.000 0.000 0.317 28 A C -0.643 176.921 177.584 -0.033 0.000 1.094 28 A CA -0.894 51.125 52.037 -0.030 0.000 0.765 28 A CB 1.119 20.091 19.000 -0.047 0.000 1.268 28 A HN 0.353 nan 8.150 nan 0.000 0.438 29 Q N 1.376 121.159 119.800 -0.030 0.000 2.323 29 Q HA 0.712 5.052 4.340 0.000 0.000 0.271 29 Q C -1.559 174.417 176.000 -0.041 0.000 1.048 29 Q CA -0.532 55.254 55.803 -0.030 0.000 0.792 29 Q CB 1.724 30.456 28.738 -0.011 0.000 1.280 29 Q HN 0.577 nan 8.270 nan 0.000 0.441 30 I N 3.219 123.755 120.570 -0.057 0.000 2.301 30 I HA 0.093 4.263 4.170 0.000 0.000 0.292 30 I C -0.048 176.032 176.117 -0.061 0.000 1.046 30 I CA -0.251 61.002 61.300 -0.078 0.000 1.282 30 I CB 0.870 38.809 38.000 -0.101 0.000 1.409 30 I HN 0.778 nan 8.210 nan 0.000 0.484 31 D N 5.575 125.939 120.400 -0.060 0.000 2.388 31 D HA 0.209 4.849 4.640 0.000 0.000 0.208 31 D C 0.041 176.249 176.300 -0.153 0.000 1.035 31 D CA 0.716 54.702 54.000 -0.023 0.000 0.875 31 D CB 1.297 42.145 40.800 0.080 0.000 0.984 31 D HN 0.291 nan 8.370 nan 0.000 0.508 32 I N 0.378 120.781 120.570 -0.279 0.000 2.722 32 I HA 0.196 4.366 4.170 0.000 0.000 0.292 32 I C -1.894 174.032 176.117 -0.318 0.000 1.267 32 I CA -0.850 60.169 61.300 -0.469 0.000 1.036 32 I CB 2.366 39.797 38.000 -0.950 0.000 1.281 32 I HN -0.385 nan 8.210 nan 0.000 0.423 33 V N 8.056 127.811 119.914 -0.265 0.000 2.378 33 V HA 0.544 4.664 4.120 0.000 0.000 0.288 33 V C -0.171 175.820 176.094 -0.172 0.000 1.016 33 V CA -0.413 61.774 62.300 -0.188 0.000 0.840 33 V CB 1.438 33.185 31.823 -0.126 0.000 0.994 33 V HN 0.501 nan 8.190 nan 0.000 0.431 34 I N 3.725 124.191 120.570 -0.173 0.000 2.404 34 I HA 0.550 4.720 4.170 0.000 0.000 0.293 34 I C 0.103 176.201 176.117 -0.032 0.000 0.992 34 I CA -0.102 61.120 61.300 -0.130 0.000 1.149 34 I CB 2.011 39.891 38.000 -0.200 0.000 1.315 34 I HN 0.595 nan 8.210 nan 0.000 0.446 35 S N 4.021 119.754 115.700 0.055 0.000 2.536 35 S HA 0.311 4.781 4.470 0.000 0.000 0.298 35 S C 0.550 175.297 174.600 0.245 0.000 1.083 35 S CA -0.819 57.477 58.200 0.160 0.000 0.995 35 S CB 1.163 64.421 63.200 0.097 0.000 1.058 35 S HN 0.757 nan 8.310 nan 0.000 0.488 36 N N 2.885 121.789 118.700 0.339 0.000 2.353 36 N HA 0.099 4.839 4.740 0.000 0.000 0.185 36 N C -0.175 175.438 175.510 0.172 0.000 1.098 36 N CA 0.017 53.271 53.050 0.339 0.000 0.872 36 N CB 0.130 38.810 38.487 0.322 0.000 0.970 36 N HN 0.273 nan 8.380 nan 0.000 0.467 37 K N -0.370 120.101 120.400 0.118 0.000 2.306 37 K HA 0.624 4.944 4.320 0.000 0.000 0.236 37 K C 0.069 176.707 176.600 0.063 0.000 1.013 37 K CA -0.581 55.744 56.287 0.064 0.000 0.857 37 K CB 1.916 34.435 32.500 0.033 0.000 1.214 37 K HN -0.015 nan 8.250 nan 0.000 0.449 38 A N -0.066 122.780 122.820 0.043 0.000 2.026 38 A HA 0.229 4.550 4.320 0.000 0.000 0.201 38 A C 1.058 178.658 177.584 0.026 0.000 1.318 38 A CA 0.890 52.950 52.037 0.037 0.000 0.857 38 A CB 0.089 19.110 19.000 0.035 0.000 0.939 38 A HN 0.527 nan 8.150 nan 0.000 0.476 39 A N 0.706 123.539 122.820 0.021 0.000 2.579 39 A HA 0.504 4.824 4.320 0.000 0.000 0.273 39 A C 0.622 178.215 177.584 0.015 0.000 1.363 39 A CA 0.194 52.240 52.037 0.015 0.000 0.953 39 A CB -1.289 17.718 19.000 0.011 0.000 1.034 39 A HN 0.894 nan 8.150 nan 0.000 0.536 40 V N -3.261 116.666 119.914 0.021 0.000 2.649 40 V HA 0.609 4.729 4.120 0.000 0.000 0.292 40 V C 1.222 177.327 176.094 0.018 0.000 1.055 40 V CA -0.002 62.311 62.300 0.022 0.000 1.023 40 V CB 0.757 32.600 31.823 0.033 0.000 0.992 40 V HN 0.423 nan 8.190 nan 0.000 0.480 41 A N 3.329 126.159 122.820 0.016 0.000 2.121 41 A HA 0.150 4.470 4.320 0.000 0.000 0.218 41 A C 2.098 179.688 177.584 0.009 0.000 1.154 41 A CA 1.392 53.436 52.037 0.012 0.000 0.679 41 A CB -0.996 18.012 19.000 0.012 0.000 0.795 41 A HN 1.378 nan 8.150 nan 0.000 0.458 42 G N 0.174 108.983 108.800 0.014 0.000 2.432 42 G HA2 -0.181 3.779 3.960 0.000 0.000 0.219 42 G HA3 -0.181 3.779 3.960 0.000 0.000 0.219 42 G C 1.471 176.369 174.900 -0.003 0.000 1.135 42 G CA 1.040 46.145 45.100 0.008 0.000 0.767 42 G HN 0.466 nan 8.290 nan 0.000 0.550 43 L N 0.345 121.569 121.223 0.002 0.000 2.083 43 L HA -0.051 4.289 4.340 0.000 0.000 0.209 43 L C 2.499 179.364 176.870 -0.009 0.000 1.083 43 L CA 1.111 55.948 54.840 -0.005 0.000 0.752 43 L CB -0.358 41.703 42.059 0.003 0.000 0.899 43 L HN 0.111 nan 8.230 nan 0.000 0.433 44 D N 0.449 120.847 120.400 -0.005 0.000 2.097 44 D HA -0.168 4.473 4.640 0.000 0.000 0.195 44 D C 2.161 178.454 176.300 -0.012 0.000 0.989 44 D CA 1.230 55.226 54.000 -0.006 0.000 0.827 44 D CB -0.018 40.781 40.800 -0.003 0.000 0.966 44 D HN 0.334 nan 8.370 nan 0.000 0.456 45 K N 0.881 121.272 120.400 -0.015 0.000 2.057 45 K HA -0.091 4.229 4.320 0.000 0.000 0.207 45 K C 2.205 178.787 176.600 -0.030 0.000 1.049 45 K CA 1.091 57.364 56.287 -0.023 0.000 0.931 45 K CB -0.064 32.419 32.500 -0.028 0.000 0.714 45 K HN 0.010 nan 8.250 nan 0.000 0.440 46 A N 1.985 124.786 122.820 -0.033 0.000 1.858 46 A HA -0.222 4.098 4.320 0.000 0.000 0.216 46 A C 1.979 179.543 177.584 -0.033 0.000 1.190 46 A CA 1.600 53.611 52.037 -0.042 0.000 0.617 46 A CB -0.474 18.496 19.000 -0.049 0.000 0.827 46 A HN 0.305 nan 8.150 nan 0.000 0.443 47 E N -0.844 119.342 120.200 -0.023 0.000 2.077 47 E HA -0.221 4.129 4.350 0.000 0.000 0.193 47 E C 2.245 178.837 176.600 -0.013 0.000 0.989 47 E CA 1.191 57.582 56.400 -0.015 0.000 0.800 47 E CB -0.221 29.474 29.700 -0.009 0.000 0.746 47 E HN 0.596 nan 8.360 nan 0.000 0.452 48 R N 0.644 121.135 120.500 -0.015 0.000 2.193 48 R HA -0.076 4.264 4.340 0.000 0.000 0.229 48 R C 1.687 177.977 176.300 -0.017 0.000 1.110 48 R CA 1.086 57.178 56.100 -0.014 0.000 0.988 48 R CB 0.008 30.300 30.300 -0.014 0.000 0.871 48 R HN 0.112 nan 8.270 nan 0.000 0.458 49 A N -0.523 122.284 122.820 -0.022 0.000 2.308 49 A HA 0.275 4.595 4.320 0.000 0.000 0.217 49 A C 1.107 178.679 177.584 -0.020 0.000 1.216 49 A CA 0.456 52.478 52.037 -0.025 0.000 0.864 49 A CB 0.191 19.170 19.000 -0.036 0.000 0.902 49 A HN 0.455 nan 8.150 nan 0.000 0.499 50 G N -0.267 108.524 108.800 -0.015 0.000 2.182 50 G HA2 -0.211 3.749 3.960 0.000 0.000 0.248 50 G HA3 -0.211 3.749 3.960 0.000 0.000 0.248 50 G C -0.082 174.813 174.900 -0.008 0.000 1.042 50 G CA 0.367 45.462 45.100 -0.008 0.000 0.775 50 G HN 0.487 nan 8.290 nan 0.000 0.501 51 I N 0.709 121.267 120.570 -0.020 0.000 2.354 51 I HA 0.286 4.456 4.170 0.000 0.000 0.292 51 I C -1.954 174.142 176.117 -0.036 0.000 0.989 51 I CA -2.553 58.728 61.300 -0.032 0.000 1.188 51 I CB 1.778 39.743 38.000 -0.058 0.000 1.342 51 I HN -0.157 nan 8.210 nan 0.000 0.457 52 P HA -0.017 nan 4.420 nan 0.000 0.262 52 P C -0.484 176.758 177.300 -0.096 0.000 1.182 52 P CA 0.217 63.306 63.100 -0.018 0.000 0.761 52 P CB 0.308 32.045 31.700 0.063 0.000 0.795 53 T N 1.403 115.923 114.554 -0.057 0.000 2.918 53 T HA 0.768 5.119 4.350 0.000 0.000 0.286 53 T C -0.455 174.211 174.700 -0.057 0.000 1.026 53 T CA -1.025 61.034 62.100 -0.069 0.000 1.031 53 T CB 1.834 70.681 68.868 -0.035 0.000 1.046 53 T HN 0.321 nan 8.240 nan 0.000 0.479 54 R N 0.800 121.260 120.500 -0.067 0.000 2.523 54 R HA 0.568 4.908 4.340 0.000 0.000 0.278 54 R C -1.924 174.363 176.300 -0.021 0.000 1.150 54 R CA -0.632 55.444 56.100 -0.041 0.000 0.987 54 R CB 2.035 32.295 30.300 -0.067 0.000 1.232 54 R HN 0.709 nan 8.270 nan 0.000 0.424 55 V N 6.284 126.207 119.914 0.014 0.000 2.513 55 V HA 0.672 4.792 4.120 0.000 0.000 0.299 55 V C -0.799 175.338 176.094 0.071 0.000 1.035 55 V CA -0.536 61.794 62.300 0.051 0.000 0.889 55 V CB 1.601 33.459 31.823 0.059 0.000 0.988 55 V HN 0.722 nan 8.190 nan 0.000 0.440 56 I N 6.447 127.096 120.570 0.131 0.000 2.466 56 I HA 0.482 4.652 4.170 0.000 0.000 0.289 56 I C -0.267 176.039 176.117 0.314 0.000 1.026 56 I CA -0.538 60.870 61.300 0.180 0.000 1.078 56 I CB 1.872 39.945 38.000 0.122 0.000 1.249 56 I HN 0.627 nan 8.210 nan 0.000 0.429 57 N N 3.194 122.037 118.700 0.239 0.000 2.483 57 N HA 0.345 5.085 4.740 0.000 0.000 0.285 57 N C 0.248 175.870 175.510 0.186 0.000 1.210 57 N CA -0.302 52.887 53.050 0.230 0.000 0.931 57 N CB 1.548 40.122 38.487 0.146 0.000 1.220 57 N HN 0.498 nan 8.380 nan 0.000 0.542 58 H N 0.560 119.603 119.070 -0.044 0.000 2.418 58 H HA 0.256 4.812 4.556 0.000 0.000 0.300 58 H C 0.685 176.021 175.328 0.014 0.000 1.041 58 H CA 0.938 56.937 56.048 -0.081 0.000 1.364 58 H CB 0.324 29.943 29.762 -0.238 0.000 1.439 58 H HN 0.441 nan 8.280 nan 0.000 0.540 59 K N 0.892 121.374 120.400 0.137 0.000 2.616 59 K HA 0.017 4.338 4.320 0.000 0.000 0.192 59 K C 0.416 177.079 176.600 0.104 0.000 1.031 59 K CA 0.386 56.726 56.287 0.089 0.000 1.004 59 K CB 0.110 32.642 32.500 0.053 0.000 0.810 59 K HN 0.287 nan 8.250 nan 0.000 0.497 60 L N -0.364 120.946 121.223 0.145 0.000 2.769 60 L HA 0.145 4.485 4.340 0.000 0.000 0.240 60 L C 0.249 177.310 176.870 0.318 0.000 1.163 60 L CA -0.041 54.905 54.840 0.176 0.000 0.962 60 L CB 0.077 42.223 42.059 0.146 0.000 1.258 60 L HN 0.152 nan 8.230 nan 0.000 0.513 61 Y N -0.971 119.359 120.300 0.050 0.000 1.958 61 Y HA 0.217 4.767 4.550 0.000 0.000 0.166 61 Y C -0.081 175.844 175.900 0.042 0.000 1.756 61 Y CA -0.840 57.288 58.100 0.047 0.000 1.177 61 Y CB 0.492 38.987 38.460 0.057 0.000 3.445 61 Y HN -0.257 nan 8.280 nan 0.000 0.235 62 K N 0.640 121.114 120.400 0.123 0.000 2.092 62 K HA 0.313 4.634 4.320 0.000 0.000 0.256 62 K C -0.327 176.326 176.600 0.088 0.000 1.041 62 K CA -0.583 55.721 56.287 0.028 0.000 1.070 62 K CB 0.071 32.562 32.500 -0.015 0.000 1.707 62 K HN 0.531 nan 8.250 nan 0.000 0.750 63 N N 1.403 120.148 118.700 0.076 0.000 2.332 63 N HA -0.015 4.726 4.740 0.000 0.000 0.285 63 N C -0.455 175.127 175.510 0.119 0.000 1.292 63 N CA -0.190 52.909 53.050 0.082 0.000 0.947 63 N CB 0.334 38.859 38.487 0.063 0.000 1.084 63 N HN 0.352 nan 8.380 nan 0.000 0.529 64 R N -0.861 119.709 120.500 0.117 0.000 2.346 64 R HA 0.438 4.778 4.340 0.000 0.000 0.311 64 R C -0.668 175.718 176.300 0.145 0.000 0.983 64 R CA -0.447 55.748 56.100 0.157 0.000 0.880 64 R CB 0.539 30.924 30.300 0.143 0.000 1.100 64 R HN 0.446 nan 8.270 nan 0.000 0.453 65 V N 2.697 122.711 119.914 0.167 0.000 2.807 65 V HA -0.166 3.954 4.120 0.000 0.000 0.988 65 V C 0.662 176.846 176.094 0.149 0.000 2.868 65 V CA 1.101 63.490 62.300 0.148 0.000 4.198 65 V CB -0.609 31.285 31.823 0.118 0.000 1.007 65 V HN 0.913 nan 8.190 nan 0.000 1.110 66 E N -0.530 119.769 120.200 0.165 0.000 2.391 66 E HA 0.090 4.440 4.350 0.000 0.000 0.206 66 E C 1.723 178.418 176.600 0.159 0.000 0.851 66 E CA 0.736 57.237 56.400 0.168 0.000 1.059 66 E CB 0.236 30.057 29.700 0.202 0.000 1.065 66 E HN 0.480 nan 8.360 nan 0.000 0.512 67 F N 2.971 122.927 119.950 0.011 0.000 2.171 67 F HA -0.125 4.402 4.527 0.000 0.000 0.300 67 F C 1.505 177.273 175.800 -0.053 0.000 1.090 67 F CA 1.870 59.819 58.000 -0.085 0.000 1.293 67 F CB -0.073 38.794 39.000 -0.221 0.000 1.013 67 F HN -0.052 nan 8.300 nan 0.000 0.486 68 D N -0.505 119.806 120.400 -0.149 0.000 2.224 68 D HA -0.106 4.534 4.640 0.000 0.000 0.205 68 D C 2.392 178.704 176.300 0.020 0.000 0.965 68 D CA 1.250 55.110 54.000 -0.234 0.000 0.852 68 D CB -0.202 40.566 40.800 -0.054 0.000 0.947 68 D HN 0.293 nan 8.370 nan 0.000 0.494 69 S N 0.876 116.612 115.700 0.061 0.000 2.383 69 S HA -0.090 4.380 4.470 0.000 0.000 0.227 69 S C 2.174 176.782 174.600 0.013 0.000 1.026 69 S CA 0.943 59.198 58.200 0.092 0.000 0.981 69 S CB -0.080 63.174 63.200 0.089 0.000 0.818 69 S HN 0.351 nan 8.310 nan 0.000 0.472 70 A N 1.462 124.229 122.820 -0.089 0.000 1.933 70 A HA -0.018 4.302 4.320 0.000 0.000 0.218 70 A C 2.048 179.548 177.584 -0.139 0.000 1.175 70 A CA 1.059 53.012 52.037 -0.139 0.000 0.628 70 A CB -0.640 18.240 19.000 -0.200 0.000 0.814 70 A HN 0.475 nan 8.150 nan 0.000 0.444 71 I N -0.586 119.851 120.570 -0.222 0.000 2.163 71 I HA -0.225 3.945 4.170 0.000 0.000 0.240 71 I C 2.267 178.397 176.117 0.021 0.000 1.081 71 I CA 1.891 63.079 61.300 -0.187 0.000 1.353 71 I CB -0.498 37.289 38.000 -0.355 0.000 1.054 71 I HN 0.331 nan 8.210 nan 0.000 0.407 72 D N 0.772 121.293 120.400 0.201 0.000 2.228 72 D HA -0.219 4.421 4.640 0.000 0.000 0.203 72 D C 1.976 178.381 176.300 0.174 0.000 0.988 72 D CA 0.891 55.060 54.000 0.283 0.000 0.864 72 D CB 0.086 41.084 40.800 0.330 0.000 0.928 72 D HN 0.125 nan 8.370 nan 0.000 0.469 73 L N -0.308 120.973 121.223 0.098 0.000 2.005 73 L HA -0.096 4.244 4.340 0.000 0.000 0.207 73 L C 2.227 179.158 176.870 0.102 0.000 1.072 73 L CA 1.353 56.238 54.840 0.074 0.000 0.744 73 L CB -0.594 41.481 42.059 0.028 0.000 0.895 73 L HN 0.001 nan 8.230 nan 0.000 0.433 74 V N -0.597 119.372 119.914 0.092 0.000 2.594 74 V HA -0.253 3.867 4.120 0.000 0.000 0.253 74 V C 2.499 178.726 176.094 0.222 0.000 1.069 74 V CA 1.167 63.567 62.300 0.167 0.000 1.082 74 V CB -0.643 31.214 31.823 0.058 0.000 0.680 74 V HN 0.330 nan 8.190 nan 0.000 0.469 75 L N -0.203 121.103 121.223 0.138 0.000 2.017 75 L HA -0.095 4.245 4.340 0.000 0.000 0.208 75 L C 2.581 179.609 176.870 0.264 0.000 1.073 75 L CA 1.771 56.709 54.840 0.163 0.000 0.745 75 L CB -1.026 41.126 42.059 0.156 0.000 0.894 75 L HN 0.287 nan 8.230 nan 0.000 0.432 76 E N -0.590 119.748 120.200 0.230 0.000 2.106 76 E HA -0.249 4.102 4.350 0.000 0.000 0.192 76 E C 2.062 178.732 176.600 0.118 0.000 0.984 76 E CA 0.877 57.370 56.400 0.156 0.000 0.806 76 E CB -0.072 29.684 29.700 0.094 0.000 0.750 76 E HN 0.566 nan 8.360 nan 0.000 0.458 77 E N -0.217 120.063 120.200 0.134 0.000 2.070 77 E HA -0.179 4.172 4.350 0.000 0.000 0.197 77 E C 0.906 177.471 176.600 -0.058 0.000 1.004 77 E CA 0.977 57.400 56.400 0.038 0.000 0.805 77 E CB -0.068 29.687 29.700 0.092 0.000 0.744 77 E HN 0.152 nan 8.360 nan 0.000 0.451 78 F N 0.725 120.684 119.950 0.015 0.000 2.664 78 F HA 0.216 4.743 4.527 0.000 0.000 0.301 78 F C 0.500 176.314 175.800 0.023 0.000 1.126 78 F CA 0.116 58.121 58.000 0.009 0.000 1.373 78 F CB 0.261 39.257 39.000 -0.005 0.000 1.042 78 F HN -0.216 nan 8.300 nan 0.000 0.535 79 S N 1.362 117.157 115.700 0.158 0.000 3.524 79 S HA -0.170 4.300 4.470 0.000 0.000 0.377 79 S C 0.258 174.951 174.600 0.155 0.000 0.949 79 S CA -0.135 58.137 58.200 0.120 0.000 1.264 79 S CB -1.685 61.551 63.200 0.059 0.000 0.918 79 S HN 0.121 nan 8.310 nan 0.000 0.517 80 I N 1.860 122.563 120.570 0.221 0.000 2.575 80 I HA 0.163 4.333 4.170 0.000 0.000 0.285 80 I C 1.437 177.738 176.117 0.307 0.000 1.085 80 I CA -0.017 61.415 61.300 0.221 0.000 1.403 80 I CB 0.683 38.774 38.000 0.152 0.000 1.409 80 I HN 0.264 nan 8.210 nan 0.000 0.557 81 D N 4.974 125.505 120.400 0.218 0.000 2.463 81 D HA 0.272 4.912 4.640 0.000 0.000 0.237 81 D C 0.481 176.948 176.300 0.277 0.000 1.013 81 D CA 0.937 55.064 54.000 0.212 0.000 0.910 81 D CB 1.278 42.140 40.800 0.104 0.000 1.080 81 D HN 0.335 nan 8.370 nan 0.000 0.498 82 I N 1.129 121.805 120.570 0.176 0.000 2.647 82 I HA 0.246 4.416 4.170 0.000 0.000 0.295 82 I C -0.862 175.243 176.117 -0.020 0.000 1.078 82 I CA -0.906 60.469 61.300 0.125 0.000 1.048 82 I CB 3.277 41.323 38.000 0.076 0.000 1.239 82 I HN -0.385 nan 8.210 nan 0.000 0.421 83 V N 4.302 124.180 119.914 -0.061 0.000 2.448 83 V HA 0.352 4.472 4.120 0.000 0.000 0.295 83 V C -0.625 175.426 176.094 -0.073 0.000 1.025 83 V CA -0.487 61.698 62.300 -0.191 0.000 0.859 83 V CB 1.657 33.253 31.823 -0.379 0.000 0.988 83 V HN 0.790 nan 8.190 nan 0.000 0.431 84 C N 6.407 125.652 119.300 -0.093 0.000 2.281 84 C HA 0.561 5.021 4.460 0.000 0.000 0.323 84 C C -0.146 174.863 174.990 0.032 0.000 1.270 84 C CA -0.802 58.224 59.018 0.013 0.000 1.559 84 C CB 0.577 28.238 27.740 -0.132 0.000 2.239 84 C HN 0.620 nan 8.230 nan 0.000 0.488 85 L N 3.860 125.160 121.223 0.129 0.000 2.283 85 L HA 0.438 4.779 4.340 0.000 0.000 0.287 85 L C 0.787 177.807 176.870 0.250 0.000 1.073 85 L CA 0.349 55.250 54.840 0.102 0.000 0.822 85 L CB 0.483 42.601 42.059 0.099 0.000 1.186 85 L HN 0.808 nan 8.230 nan 0.000 0.436 86 A N 3.074 126.027 122.820 0.222 0.000 3.047 86 A HA 0.607 4.927 4.320 0.000 0.000 0.337 86 A C 0.969 178.679 177.584 0.211 0.000 1.143 86 A CA 0.110 52.319 52.037 0.287 0.000 0.905 86 A CB -0.326 18.797 19.000 0.206 0.000 1.088 86 A HN 1.011 nan 8.150 nan 0.000 0.488 87 G N -0.045 108.874 108.800 0.198 0.000 2.171 87 G HA2 -0.219 3.741 3.960 0.000 0.000 0.238 87 G HA3 -0.219 3.741 3.960 0.000 0.000 0.238 87 G C -0.198 174.823 174.900 0.202 0.000 1.039 87 G CA 0.027 45.224 45.100 0.161 0.000 0.759 87 G HN 0.982 nan 8.290 nan 0.000 0.501 88 F N 1.602 121.584 119.950 0.053 0.000 2.438 88 F HA 0.630 5.157 4.527 0.000 0.000 0.360 88 F C 1.203 177.030 175.800 0.045 0.000 1.118 88 F CA -1.088 56.940 58.000 0.047 0.000 1.164 88 F CB 0.390 39.413 39.000 0.039 0.000 1.131 88 F HN 0.121 nan 8.300 nan 0.000 0.527 89 M N 7.778 127.191 119.600 -0.312 0.000 3.586 89 M HA 0.293 4.774 4.480 0.000 0.000 0.225 89 M C -0.555 175.464 176.300 -0.469 0.000 1.428 89 M CA 0.236 55.363 55.300 -0.288 0.000 1.613 89 M CB -0.271 32.214 32.600 -0.193 0.000 1.063 89 M HN 0.324 nan 8.290 nan 0.000 0.593 90 R N 2.028 122.244 120.500 -0.473 0.000 2.792 90 R HA 0.369 4.709 4.340 0.000 0.000 0.285 90 R C -1.330 174.946 176.300 -0.041 0.000 1.207 90 R CA -0.316 55.581 56.100 -0.337 0.000 1.091 90 R CB 1.350 31.335 30.300 -0.525 0.000 1.263 90 R HN 0.529 nan 8.270 nan 0.000 0.403 91 I N 4.788 125.366 120.570 0.014 0.000 2.533 91 I HA 0.079 4.249 4.170 0.000 0.000 0.284 91 I C 0.828 177.017 176.117 0.121 0.000 1.109 91 I CA 0.031 61.380 61.300 0.080 0.000 1.412 91 I CB 0.469 38.502 38.000 0.056 0.000 1.396 91 I HN 0.270 nan 8.210 nan 0.000 0.543 92 L N 6.015 127.316 121.223 0.131 0.000 2.395 92 L HA 0.235 4.575 4.340 0.000 0.000 0.269 92 L C 0.843 177.792 176.870 0.132 0.000 1.133 92 L CA -0.414 54.479 54.840 0.088 0.000 0.812 92 L CB 0.923 42.984 42.059 0.004 0.000 1.125 92 L HN 0.688 nan 8.230 nan 0.000 0.452 93 S N 0.726 116.514 115.700 0.147 0.000 2.600 93 S HA 0.175 4.645 4.470 0.000 0.000 0.265 93 S C 1.240 175.959 174.600 0.198 0.000 1.325 93 S CA -0.279 58.020 58.200 0.165 0.000 1.002 93 S CB 1.337 64.636 63.200 0.166 0.000 0.921 93 S HN 0.792 nan 8.310 nan 0.000 0.554 94 G N 1.736 110.627 108.800 0.152 0.000 2.476 94 G HA2 -0.136 3.824 3.960 0.000 0.000 0.218 94 G HA3 -0.136 3.824 3.960 0.000 0.000 0.218 94 G C -0.417 174.577 174.900 0.155 0.000 1.164 94 G CA 0.916 46.100 45.100 0.139 0.000 0.768 94 G HN 0.714 nan 8.290 nan 0.000 0.560 95 P HA -0.149 nan 4.420 nan 0.000 0.215 95 P C 1.724 179.137 177.300 0.190 0.000 1.157 95 P CA 0.894 64.079 63.100 0.141 0.000 0.868 95 P CB -0.173 31.606 31.700 0.132 0.000 0.788 96 F N 1.368 121.396 119.950 0.130 0.000 2.075 96 F HA -0.173 4.354 4.527 0.001 0.000 0.297 96 F C 2.221 178.167 175.800 0.244 0.000 1.113 96 F CA 1.406 59.528 58.000 0.203 0.000 1.218 96 F CB -1.029 38.074 39.000 0.171 0.000 0.984 96 F HN -0.336 nan 8.300 nan 0.000 0.472 97 V N -0.014 120.195 119.914 0.492 0.000 2.469 97 V HA -0.328 3.792 4.120 0.000 0.000 0.251 97 V C 2.265 178.477 176.094 0.195 0.000 1.064 97 V CA 2.097 64.610 62.300 0.356 0.000 1.066 97 V CB -0.809 31.174 31.823 0.267 0.000 0.667 97 V HN 0.349 nan 8.190 nan 0.000 0.461 98 Q N 0.017 119.895 119.800 0.131 0.000 2.083 98 Q HA -0.138 4.202 4.340 0.000 0.000 0.198 98 Q C 2.329 178.305 176.000 -0.040 0.000 0.969 98 Q CA 1.695 57.523 55.803 0.043 0.000 0.838 98 Q CB -0.308 28.450 28.738 0.033 0.000 0.900 98 Q HN 0.599 nan 8.270 nan 0.000 0.436 99 K N -1.011 119.328 120.400 -0.100 0.000 2.026 99 K HA -0.151 4.169 4.320 0.000 0.000 0.208 99 K C 0.416 176.734 176.600 -0.470 0.000 1.048 99 K CA 1.302 57.396 56.287 -0.322 0.000 0.929 99 K CB -0.107 32.124 32.500 -0.447 0.000 0.713 99 K HN 0.247 nan 8.250 nan 0.000 0.439 100 W N 2.137 123.297 121.300 -0.233 0.000 3.364 100 W HA 0.201 4.861 4.660 0.001 0.000 0.397 100 W C 0.087 176.565 176.519 -0.069 0.000 1.107 100 W CA -0.737 56.506 57.345 -0.171 0.000 1.892 100 W CB -0.294 29.030 29.460 -0.226 0.000 1.027 100 W HN 0.036 nan 8.180 nan 0.000 0.761 101 N N 1.267 119.996 118.700 0.048 0.000 2.440 101 N HA 0.100 4.840 4.740 0.000 0.000 0.265 101 N C 1.229 176.700 175.510 -0.066 0.000 1.239 101 N CA 1.759 54.821 53.050 0.019 0.000 0.909 101 N CB 0.803 39.277 38.487 -0.021 0.000 1.066 101 N HN 0.431 nan 8.380 nan 0.000 0.474 102 G N 3.514 112.233 108.800 -0.135 0.000 2.157 102 G HA2 -0.206 3.754 3.960 0.000 0.000 0.248 102 G HA3 -0.206 3.754 3.960 0.000 0.000 0.248 102 G C 0.583 175.414 174.900 -0.116 0.000 0.979 102 G CA 0.029 44.865 45.100 -0.439 0.000 0.650 102 G HN 0.627 nan 8.290 nan 0.000 0.529 103 K N -0.972 119.518 120.400 0.150 0.000 2.520 103 K HA 0.400 4.720 4.320 0.000 0.000 0.206 103 K C 0.326 177.125 176.600 0.332 0.000 1.122 103 K CA -0.043 56.411 56.287 0.278 0.000 1.045 103 K CB 0.796 33.474 32.500 0.296 0.000 0.932 103 K HN 0.542 nan 8.250 nan 0.000 0.571 104 M N 1.743 121.553 119.600 0.350 0.000 2.259 104 M HA 0.427 4.907 4.480 0.000 0.000 0.304 104 M C -1.632 174.811 176.300 0.238 0.000 1.019 104 M CA -0.657 54.790 55.300 0.246 0.000 0.922 104 M CB 1.293 34.030 32.600 0.228 0.000 1.600 104 M HN -0.119 nan 8.290 nan 0.000 0.433 105 L N 3.583 124.879 121.223 0.121 0.000 2.333 105 L HA 0.683 5.023 4.340 0.000 0.000 0.269 105 L C -0.567 176.279 176.870 -0.040 0.000 1.010 105 L CA -0.873 53.970 54.840 0.005 0.000 0.818 105 L CB 1.964 44.054 42.059 0.052 0.000 1.306 105 L HN 0.742 nan 8.230 nan 0.000 0.430 106 N N 1.011 119.513 118.700 -0.330 0.000 2.242 106 N HA 0.468 5.208 4.740 0.000 0.000 0.292 106 N C -1.907 173.220 175.510 -0.639 0.000 1.125 106 N CA -0.574 52.238 53.050 -0.396 0.000 0.783 106 N CB 3.147 41.408 38.487 -0.377 0.000 1.558 106 N HN 0.534 nan 8.380 nan 0.000 0.472 107 I N 2.155 122.345 120.570 -0.632 0.000 2.354 107 I HA 0.342 4.513 4.170 0.000 0.000 0.292 107 I C -1.118 174.914 176.117 -0.141 0.000 0.989 107 I CA -0.210 60.729 61.300 -0.600 0.000 1.188 107 I CB 0.746 38.212 38.000 -0.890 0.000 1.342 107 I HN 0.613 nan 8.210 nan 0.000 0.457 108 H N 8.220 127.219 119.070 -0.119 0.000 2.589 108 H HA 0.563 5.119 4.556 0.000 0.000 0.351 108 H C -2.449 172.858 175.328 -0.035 0.000 1.074 108 H CA -2.238 53.796 56.048 -0.024 0.000 1.203 108 H CB 2.150 31.958 29.762 0.076 0.000 1.558 108 H HN 0.357 nan 8.280 nan 0.000 0.522 109 P HA 0.062 nan 4.420 nan 0.000 0.249 109 P C -1.070 176.029 177.300 -0.336 0.000 1.686 109 P CA 0.240 63.108 63.100 -0.386 0.000 0.873 109 P CB -0.388 31.021 31.700 -0.485 0.000 1.828 110 S N -0.476 115.150 115.700 -0.124 0.000 2.611 110 S HA 0.377 4.847 4.470 0.000 0.000 0.268 110 S C -0.920 173.762 174.600 0.137 0.000 1.156 110 S CA -0.953 57.300 58.200 0.088 0.000 0.817 110 S CB 0.663 63.997 63.200 0.223 0.000 1.122 110 S HN -0.019 nan 8.310 nan 0.000 0.466 111 L N 3.198 124.489 121.223 0.114 0.000 2.375 111 L HA 0.259 4.599 4.340 0.000 0.000 0.276 111 L C 1.236 178.121 176.870 0.025 0.000 1.162 111 L CA -0.672 54.204 54.840 0.060 0.000 0.991 111 L CB 0.274 42.353 42.059 0.034 0.000 1.315 111 L HN 0.718 nan 8.230 nan 0.000 0.431 112 L N 5.240 126.497 121.223 0.056 0.000 2.285 112 L HA -0.242 4.099 4.340 0.000 0.000 0.224 112 L C -0.244 176.577 176.870 -0.082 0.000 1.096 112 L CA 2.333 57.171 54.840 -0.003 0.000 0.820 112 L CB -1.324 40.703 42.059 -0.052 0.000 0.899 112 L HN 0.462 nan 8.230 nan 0.000 0.448 113 P HA -0.050 nan 4.420 nan 0.000 0.218 113 P C 0.607 177.816 177.300 -0.152 0.000 1.149 113 P CA 0.650 63.683 63.100 -0.111 0.000 0.817 113 P CB -0.034 31.610 31.700 -0.093 0.000 0.785 114 S N -0.086 115.477 115.700 -0.228 0.000 2.580 114 S HA 0.284 4.755 4.470 0.000 0.000 0.274 114 S C 0.103 174.518 174.600 -0.309 0.000 1.329 114 S CA -0.387 57.528 58.200 -0.476 0.000 1.036 114 S CB -0.623 62.056 63.200 -0.868 0.000 0.919 114 S HN 0.180 nan 8.310 nan 0.000 0.515 115 F N -0.484 119.488 119.950 0.036 0.000 2.891 115 F HA -0.224 4.303 4.527 0.001 0.000 0.272 115 F C 0.567 176.446 175.800 0.132 0.000 1.004 115 F CA -0.009 58.028 58.000 0.061 0.000 0.938 115 F CB -1.453 37.574 39.000 0.046 0.000 0.939 115 F HN 0.443 nan 8.300 nan 0.000 0.833 116 K N 0.943 121.445 120.400 0.170 0.000 2.219 116 K HA 0.644 4.964 4.320 0.000 0.000 0.258 116 K C 0.846 177.519 176.600 0.123 0.000 1.008 116 K CA 0.187 56.500 56.287 0.044 0.000 0.928 116 K CB 1.038 33.502 32.500 -0.060 0.000 0.983 116 K HN 0.543 nan 8.250 nan 0.000 0.484 117 G N -0.281 108.582 108.800 0.106 0.000 2.408 117 G HA2 -0.197 3.764 3.960 0.000 0.000 0.682 117 G HA3 -0.197 3.764 3.960 0.000 0.000 0.682 117 G C 0.209 175.213 174.900 0.173 0.000 1.303 117 G CA -0.202 44.968 45.100 0.117 0.000 0.966 117 G HN 0.545 nan 8.290 nan 0.000 0.560 118 S N -0.802 114.947 115.700 0.082 0.000 2.593 118 S HA 0.102 4.572 4.470 0.000 0.000 0.217 118 S C 0.928 175.527 174.600 -0.003 0.000 0.966 118 S CA 1.100 59.328 58.200 0.046 0.000 0.914 118 S CB -0.128 63.082 63.200 0.018 0.000 0.776 118 S HN 1.615 nan 8.310 nan 0.000 0.523 119 N N 0.852 119.548 118.700 -0.008 0.000 2.644 119 N HA 0.454 5.195 4.740 0.000 0.000 0.313 119 N C 0.722 176.177 175.510 -0.091 0.000 1.863 119 N CA 0.093 53.115 53.050 -0.046 0.000 0.918 119 N CB 0.421 38.891 38.487 -0.027 0.000 1.320 119 N HN 0.205 nan 8.380 nan 0.000 0.490 120 A N 0.700 123.425 122.820 -0.158 0.000 1.908 120 A HA -0.211 4.110 4.320 0.000 0.000 0.218 120 A C 1.703 179.101 177.584 -0.310 0.000 1.181 120 A CA 1.241 53.154 52.037 -0.206 0.000 0.627 120 A CB -0.773 18.037 19.000 -0.316 0.000 0.818 120 A HN 0.488 nan 8.150 nan 0.000 0.445 121 H N -0.062 118.909 119.070 -0.165 0.000 2.357 121 H HA -0.075 4.482 4.556 0.000 0.000 0.301 121 H C 2.033 177.235 175.328 -0.209 0.000 1.082 121 H CA 1.598 57.539 56.048 -0.179 0.000 1.342 121 H CB -0.379 29.312 29.762 -0.118 0.000 1.389 121 H HN 0.692 nan 8.280 nan 0.000 0.511 122 E N 0.822 120.990 120.200 -0.053 0.000 2.110 122 E HA -0.173 4.177 4.350 0.000 0.000 0.193 122 E C 2.205 178.700 176.600 -0.175 0.000 0.988 122 E CA 0.703 57.051 56.400 -0.086 0.000 0.804 122 E CB -0.051 29.614 29.700 -0.058 0.000 0.745 122 E HN 0.570 nan 8.360 nan 0.000 0.458 123 Q N 0.408 120.045 119.800 -0.271 0.000 2.050 123 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 123 Q C 2.318 177.846 176.000 -0.786 0.000 0.980 123 Q CA 1.318 56.870 55.803 -0.418 0.000 0.840 123 Q CB -0.206 28.297 28.738 -0.391 0.000 0.898 123 Q HN 0.237 nan 8.270 nan 0.000 0.424 124 A N 1.034 123.214 122.820 -1.067 0.000 1.883 124 A HA -0.189 4.131 4.320 0.000 0.000 0.217 124 A C 2.099 179.493 177.584 -0.317 0.000 1.186 124 A CA 1.283 52.778 52.037 -0.905 0.000 0.624 124 A CB -0.807 17.930 19.000 -0.439 0.000 0.822 124 A HN 0.287 nan 8.150 nan 0.000 0.444 125 L N -0.914 120.182 121.223 -0.211 0.000 2.046 125 L HA -0.207 4.133 4.340 0.000 0.000 0.208 125 L C 2.705 179.524 176.870 -0.086 0.000 1.077 125 L CA 1.867 56.643 54.840 -0.106 0.000 0.747 125 L CB -0.540 41.470 42.059 -0.081 0.000 0.896 125 L HN 0.632 nan 8.230 nan 0.000 0.432 126 E N -0.191 119.945 120.200 -0.107 0.000 2.110 126 E HA -0.208 4.142 4.350 0.000 0.000 0.193 126 E C 1.877 178.460 176.600 -0.029 0.000 0.988 126 E CA 1.742 58.105 56.400 -0.061 0.000 0.804 126 E CB 0.101 29.764 29.700 -0.062 0.000 0.745 126 E HN 0.383 nan 8.360 nan 0.000 0.458 127 T N -0.869 113.665 114.554 -0.033 0.000 2.951 127 T HA 0.051 4.401 4.350 0.000 0.000 0.268 127 T C 1.216 175.956 174.700 0.067 0.000 1.073 127 T CA 0.976 63.117 62.100 0.067 0.000 1.134 127 T CB -0.022 68.985 68.868 0.231 0.000 0.884 127 T HN 0.494 nan 8.240 nan 0.000 0.479 128 G N 1.609 110.428 108.800 0.032 0.000 2.132 128 G HA2 -0.232 3.728 3.960 0.000 0.000 0.234 128 G HA3 -0.232 3.728 3.960 0.000 0.000 0.234 128 G C 0.296 175.230 174.900 0.057 0.000 0.989 128 G CA 0.021 45.141 45.100 0.034 0.000 0.676 128 G HN 0.891 nan 8.290 nan 0.000 0.522 129 V N -1.215 118.757 119.914 0.096 0.000 2.963 129 V HA 0.687 4.807 4.120 0.000 0.000 0.306 129 V C 1.452 177.588 176.094 0.069 0.000 1.077 129 V CA 1.165 63.532 62.300 0.112 0.000 1.124 129 V CB 1.172 33.118 31.823 0.205 0.000 0.987 129 V HN 1.022 nan 8.190 nan 0.000 0.487 130 T N -0.268 114.320 114.554 0.057 0.000 3.040 130 T HA 0.339 4.689 4.350 0.000 0.000 0.250 130 T C 0.270 174.994 174.700 0.041 0.000 1.058 130 T CA 0.103 62.226 62.100 0.037 0.000 0.988 130 T CB 0.071 68.955 68.868 0.026 0.000 0.993 130 T HN 0.643 nan 8.240 nan 0.000 0.519 131 V N 1.075 121.025 119.914 0.059 0.000 2.623 131 V HA 0.661 4.781 4.120 0.000 0.000 0.304 131 V C -0.111 176.041 176.094 0.096 0.000 1.054 131 V CA -0.566 61.770 62.300 0.060 0.000 0.882 131 V CB 1.723 33.573 31.823 0.045 0.000 1.002 131 V HN 0.459 nan 8.190 nan 0.000 0.424 132 T N 2.608 117.220 114.554 0.098 0.000 2.551 132 T HA 0.973 5.323 4.350 0.000 0.000 0.249 132 T C 0.011 174.771 174.700 0.100 0.000 0.851 132 T CA 0.270 62.455 62.100 0.141 0.000 1.149 132 T CB 1.769 70.744 68.868 0.179 0.000 1.456 132 T HN 1.362 nan 8.240 nan 0.000 0.514 133 G N -0.519 108.345 108.800 0.107 0.000 2.367 133 G HA2 0.416 4.376 3.960 0.000 0.000 0.272 133 G HA3 0.416 4.376 3.960 0.000 0.000 0.272 133 G C -0.940 173.998 174.900 0.064 0.000 1.271 133 G CA 0.078 45.222 45.100 0.074 0.000 0.893 133 G HN 1.592 nan 8.290 nan 0.000 0.485 134 C N -1.821 117.506 119.300 0.046 0.000 3.080 134 C HA 0.990 5.451 4.460 0.000 0.000 0.307 134 C C -0.209 174.806 174.990 0.043 0.000 1.311 134 C CA -0.525 58.509 59.018 0.027 0.000 1.533 134 C CB 1.198 28.939 27.740 0.002 0.000 1.970 134 C HN 1.115 nan 8.230 nan 0.000 0.467 135 T N 1.161 115.749 114.554 0.057 0.000 2.916 135 T HA 0.626 4.976 4.350 0.000 0.000 0.298 135 T C -0.917 173.799 174.700 0.027 0.000 1.031 135 T CA -0.384 61.762 62.100 0.077 0.000 0.993 135 T CB 1.674 70.629 68.868 0.144 0.000 1.045 135 T HN 0.774 nan 8.240 nan 0.000 0.454 136 V N 4.291 124.188 119.914 -0.029 0.000 2.417 136 V HA 0.663 4.784 4.120 0.000 0.000 0.291 136 V C -0.485 175.557 176.094 -0.087 0.000 1.024 136 V CA -0.689 61.503 62.300 -0.180 0.000 0.861 136 V CB 0.952 32.666 31.823 -0.181 0.000 0.985 136 V HN 1.115 nan 8.190 nan 0.000 0.436 137 H N 2.259 121.238 119.070 -0.151 0.000 3.008 137 H HA 0.699 5.255 4.556 0.000 0.000 0.354 137 H C -1.410 173.856 175.328 -0.102 0.000 1.252 137 H CA -1.084 54.893 56.048 -0.118 0.000 1.117 137 H CB 0.919 30.668 29.762 -0.022 0.000 1.857 137 H HN 0.298 nan 8.280 nan 0.000 0.547 138 F N 1.077 121.115 119.950 0.148 0.000 2.484 138 F HA 0.276 4.803 4.527 0.000 0.000 0.360 138 F C 0.280 176.210 175.800 0.216 0.000 1.101 138 F CA -0.424 57.642 58.000 0.110 0.000 1.251 138 F CB 0.972 40.036 39.000 0.107 0.000 1.132 138 F HN 0.347 nan 8.300 nan 0.000 0.570 139 V N 4.552 124.670 119.914 0.340 0.000 2.470 139 V HA 0.446 4.566 4.120 0.000 0.000 0.276 139 V C 0.497 176.750 176.094 0.266 0.000 1.040 139 V CA -0.428 62.049 62.300 0.295 0.000 1.008 139 V CB 0.127 32.082 31.823 0.220 0.000 0.990 139 V HN 0.889 nan 8.190 nan 0.000 0.477 140 A N 3.688 126.647 122.820 0.231 0.000 2.282 140 A HA 0.555 4.875 4.320 0.000 0.000 0.324 140 A C 1.104 178.770 177.584 0.137 0.000 1.119 140 A CA -0.443 51.688 52.037 0.157 0.000 0.880 140 A CB 0.795 19.864 19.000 0.115 0.000 1.294 140 A HN 0.822 nan 8.150 nan 0.000 0.493 141 E N -0.255 120.009 120.200 0.108 0.000 2.077 141 E HA -0.162 4.189 4.350 0.000 0.000 0.193 141 E C -0.131 176.518 176.600 0.081 0.000 0.989 141 E CA 0.826 57.287 56.400 0.102 0.000 0.800 141 E CB 0.086 29.835 29.700 0.083 0.000 0.746 141 E HN 0.672 nan 8.360 nan 0.000 0.452 142 D N 0.741 121.176 120.400 0.058 0.000 2.339 142 D HA 0.023 4.664 4.640 0.000 0.000 0.256 142 D C -0.498 175.817 176.300 0.025 0.000 1.214 142 D CA -0.203 53.818 54.000 0.034 0.000 0.877 142 D CB 0.934 41.743 40.800 0.016 0.000 1.111 142 D HN -0.178 nan 8.370 nan 0.000 0.478 143 V N 4.798 124.727 119.914 0.025 0.000 2.790 143 V HA -0.193 3.927 4.120 0.000 0.000 0.304 143 V C 0.659 176.716 176.094 -0.063 0.000 1.142 143 V CA 0.380 62.687 62.300 0.012 0.000 1.282 143 V CB 0.055 31.884 31.823 0.010 0.000 0.877 143 V HN 0.727 nan 8.190 nan 0.000 0.504 144 D N 2.565 122.909 120.400 -0.093 0.000 2.702 144 D HA -0.235 4.405 4.640 0.000 0.000 0.233 144 D C 0.685 176.753 176.300 -0.385 0.000 1.164 144 D CA 1.362 55.162 54.000 -0.333 0.000 0.638 144 D CB -0.798 39.736 40.800 -0.442 0.000 1.041 144 D HN 0.947 nan 8.370 nan 0.000 0.422 145 A N -0.858 121.801 122.820 -0.269 0.000 2.600 145 A HA 0.534 4.854 4.320 0.000 0.000 0.252 145 A C 1.327 178.845 177.584 -0.110 0.000 1.200 145 A CA 0.468 52.397 52.037 -0.181 0.000 0.981 145 A CB 0.580 19.530 19.000 -0.084 0.000 1.207 145 A HN 0.351 nan 8.150 nan 0.000 0.577 146 G N -0.343 108.413 108.800 -0.073 0.000 2.684 146 G HA2 0.387 4.347 3.960 0.000 0.000 0.255 146 G HA3 0.387 4.347 3.960 0.000 0.000 0.255 146 G C -0.133 174.849 174.900 0.136 0.000 1.219 146 G CA -0.275 44.905 45.100 0.133 0.000 0.901 146 G HN 0.244 nan 8.290 nan 0.000 0.548 147 Q N -0.525 119.418 119.800 0.239 0.000 2.337 147 Q HA 0.103 4.443 4.340 0.000 0.000 0.270 147 Q C 0.487 176.641 176.000 0.257 0.000 1.002 147 Q CA 0.340 56.286 55.803 0.239 0.000 0.888 147 Q CB 1.313 30.226 28.738 0.291 0.000 1.222 147 Q HN 0.370 nan 8.270 nan 0.000 0.400 148 I N 3.547 124.219 120.570 0.170 0.000 2.496 148 I HA -0.014 4.156 4.170 0.000 0.000 0.285 148 I C 1.367 177.561 176.117 0.129 0.000 1.080 148 I CA 0.051 61.435 61.300 0.140 0.000 1.404 148 I CB 0.495 38.553 38.000 0.097 0.000 1.403 148 I HN 0.573 nan 8.210 nan 0.000 0.539 149 I N 5.685 126.285 120.570 0.051 0.000 2.962 149 I HA 0.165 4.336 4.170 0.000 0.000 0.246 149 I C 0.327 176.520 176.117 0.127 0.000 1.091 149 I CA 0.587 61.903 61.300 0.027 0.000 1.469 149 I CB 0.262 38.148 38.000 -0.191 0.000 1.324 149 I HN 0.352 nan 8.210 nan 0.000 0.461 150 L N 0.075 121.345 121.223 0.078 0.000 2.376 150 L HA 0.516 4.856 4.340 0.000 0.000 0.258 150 L C -1.248 175.664 176.870 0.070 0.000 1.013 150 L CA -0.605 54.297 54.840 0.103 0.000 0.822 150 L CB 2.407 44.528 42.059 0.103 0.000 1.388 150 L HN 0.127 nan 8.230 nan 0.000 0.413 151 Q N 0.904 120.746 119.800 0.069 0.000 2.418 151 Q HA 0.512 4.853 4.340 0.000 0.000 0.282 151 Q C -1.673 174.356 176.000 0.049 0.000 1.044 151 Q CA -0.804 55.031 55.803 0.054 0.000 0.813 151 Q CB 3.650 32.419 28.738 0.051 0.000 1.428 151 Q HN 0.511 nan 8.270 nan 0.000 0.402 152 E N 0.608 120.834 120.200 0.043 0.000 2.291 152 E HA 0.613 4.963 4.350 0.000 0.000 0.276 152 E C -1.690 174.932 176.600 0.036 0.000 0.896 152 E CA -0.490 55.933 56.400 0.038 0.000 0.774 152 E CB 1.663 31.386 29.700 0.038 0.000 1.227 152 E HN 0.694 nan 8.360 nan 0.000 0.413 153 A N 2.869 125.708 122.820 0.032 0.000 2.340 153 A HA 0.591 4.911 4.320 0.000 0.000 0.268 153 A C -0.698 176.903 177.584 0.029 0.000 1.100 153 A CA -0.365 51.691 52.037 0.033 0.000 0.803 153 A CB 0.926 19.943 19.000 0.028 0.000 1.043 153 A HN 0.352 nan 8.150 nan 0.000 0.488 154 V N 4.320 124.254 119.914 0.033 0.000 2.686 154 V HA 0.437 4.558 4.120 0.000 0.000 0.306 154 V C -2.363 173.745 176.094 0.023 0.000 1.065 154 V CA -1.342 60.971 62.300 0.023 0.000 0.894 154 V CB 2.131 33.966 31.823 0.020 0.000 1.004 154 V HN 0.906 nan 8.190 nan 0.000 0.424 155 P HA 0.265 nan 4.420 nan 0.000 0.274 155 P C -0.849 176.454 177.300 0.004 0.000 1.231 155 P CA -0.082 63.025 63.100 0.011 0.000 0.790 155 P CB 1.601 33.304 31.700 0.005 0.000 0.951 156 V N 3.962 123.881 119.914 0.008 0.000 2.398 156 V HA 0.252 4.372 4.120 0.000 0.000 0.286 156 V C 0.629 176.718 176.094 -0.008 0.000 1.026 156 V CA -0.543 61.755 62.300 -0.004 0.000 0.868 156 V CB 1.202 33.028 31.823 0.006 0.000 0.982 156 V HN 0.470 nan 8.190 nan 0.000 0.443 157 K N 3.483 123.872 120.400 -0.019 0.000 2.110 157 K HA 0.537 4.857 4.320 0.000 0.000 0.263 157 K C -0.129 176.461 176.600 -0.017 0.000 0.975 157 K CA -0.951 55.326 56.287 -0.016 0.000 0.895 157 K CB 1.286 33.774 32.500 -0.021 0.000 1.060 157 K HN 0.457 nan 8.250 nan 0.000 0.448 158 R N -0.303 120.189 120.500 -0.013 0.000 2.522 158 R HA 0.156 4.496 4.340 0.000 0.000 0.284 158 R C 1.117 177.406 176.300 -0.017 0.000 1.032 158 R CA 1.720 57.813 56.100 -0.013 0.000 1.049 158 R CB -0.167 30.128 30.300 -0.009 0.000 0.956 158 R HN 0.965 nan 8.270 nan 0.000 0.422 159 G N 1.723 110.512 108.800 -0.019 0.000 2.175 159 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 159 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 159 G C -0.237 174.645 174.900 -0.030 0.000 0.982 159 G CA -0.039 45.048 45.100 -0.022 0.000 0.641 159 G HN 0.598 nan 8.290 nan 0.000 0.527 160 D N 1.396 121.775 120.400 -0.035 0.000 2.399 160 D HA 0.517 5.157 4.640 0.000 0.000 0.241 160 D C 1.193 177.460 176.300 -0.054 0.000 1.133 160 D CA 1.404 55.374 54.000 -0.049 0.000 0.890 160 D CB 1.097 41.863 40.800 -0.058 0.000 1.201 160 D HN 0.547 nan 8.370 nan 0.000 0.432 161 T N -2.509 112.006 114.554 -0.066 0.000 2.888 161 T HA 0.322 4.672 4.350 0.000 0.000 0.288 161 T C 1.289 175.934 174.700 -0.091 0.000 1.063 161 T CA -0.830 61.232 62.100 -0.063 0.000 1.010 161 T CB 0.796 69.634 68.868 -0.050 0.000 1.214 161 T HN -0.007 nan 8.240 nan 0.000 0.533 162 V N 1.154 121.023 119.914 -0.076 0.000 2.380 162 V HA -0.157 3.963 4.120 0.000 0.000 0.251 162 V C 3.072 179.090 176.094 -0.127 0.000 1.063 162 V CA 2.605 64.850 62.300 -0.092 0.000 1.055 162 V CB -1.562 30.245 31.823 -0.027 0.000 0.657 162 V HN 1.060 nan 8.190 nan 0.000 0.455 163 A N 0.673 123.443 122.820 -0.084 0.000 1.858 163 A HA -0.242 4.078 4.320 0.000 0.000 0.216 163 A C 2.528 180.053 177.584 -0.099 0.000 1.190 163 A CA 2.733 54.724 52.037 -0.076 0.000 0.617 163 A CB -1.051 17.920 19.000 -0.049 0.000 0.827 163 A HN 0.639 nan 8.150 nan 0.000 0.443 164 T N -2.265 112.231 114.554 -0.097 0.000 2.857 164 T HA -0.056 4.295 4.350 0.000 0.000 0.266 164 T C 1.777 176.394 174.700 -0.137 0.000 1.048 164 T CA 1.368 63.410 62.100 -0.095 0.000 1.139 164 T CB -0.406 68.420 68.868 -0.071 0.000 0.874 164 T HN 0.179 nan 8.240 nan 0.000 0.455 165 L N 2.596 123.702 121.223 -0.195 0.000 2.056 165 L HA 0.048 4.389 4.340 0.000 0.000 0.207 165 L C 2.757 179.374 176.870 -0.423 0.000 1.078 165 L CA 2.157 56.832 54.840 -0.275 0.000 0.749 165 L CB -0.967 40.908 42.059 -0.307 0.000 0.901 165 L HN 0.517 nan 8.230 nan 0.000 0.433 166 S N -1.432 113.940 115.700 -0.547 0.000 2.399 166 S HA -0.255 4.216 4.470 0.000 0.000 0.231 166 S C 1.937 176.428 174.600 -0.181 0.000 1.022 166 S CA 1.218 59.146 58.200 -0.453 0.000 0.983 166 S CB -0.710 62.352 63.200 -0.230 0.000 0.803 166 S HN 0.666 nan 8.310 nan 0.000 0.480 167 E N 1.417 121.527 120.200 -0.150 0.000 2.072 167 E HA -0.151 4.199 4.350 0.000 0.000 0.191 167 E C 2.412 178.952 176.600 -0.101 0.000 0.985 167 E CA 0.742 57.084 56.400 -0.097 0.000 0.801 167 E CB -0.130 29.526 29.700 -0.073 0.000 0.750 167 E HN 0.589 nan 8.360 nan 0.000 0.452 168 R N -0.055 120.381 120.500 -0.106 0.000 2.075 168 R HA -0.079 4.261 4.340 0.000 0.000 0.232 168 R C 2.269 178.522 176.300 -0.078 0.000 1.126 168 R CA 1.216 57.267 56.100 -0.081 0.000 0.963 168 R CB 0.006 30.263 30.300 -0.071 0.000 0.858 168 R HN 0.109 nan 8.270 nan 0.000 0.435 169 V N 1.313 121.178 119.914 -0.083 0.000 2.515 169 V HA -0.201 3.919 4.120 0.000 0.000 0.250 169 V C 2.061 178.112 176.094 -0.073 0.000 1.058 169 V CA 1.653 63.933 62.300 -0.033 0.000 1.064 169 V CB -0.368 31.497 31.823 0.070 0.000 0.675 169 V HN 0.332 nan 8.190 nan 0.000 0.461 170 K N -0.084 120.237 120.400 -0.131 0.000 2.152 170 K HA -0.125 4.195 4.320 0.000 0.000 0.206 170 K C 2.052 178.354 176.600 -0.497 0.000 1.048 170 K CA 1.277 57.387 56.287 -0.295 0.000 0.933 170 K CB -0.295 32.032 32.500 -0.289 0.000 0.721 170 K HN 0.391 nan 8.250 nan 0.000 0.447 171 L N 0.172 121.230 121.223 -0.275 0.000 2.083 171 L HA -0.201 4.139 4.340 0.000 0.000 0.209 171 L C 2.512 179.332 176.870 -0.083 0.000 1.083 171 L CA 1.182 55.920 54.840 -0.170 0.000 0.752 171 L CB -0.532 41.487 42.059 -0.067 0.000 0.899 171 L HN 0.212 nan 8.230 nan 0.000 0.433 172 A N -0.275 122.508 122.820 -0.062 0.000 1.930 172 A HA -0.150 4.170 4.320 0.000 0.000 0.215 172 A C 2.146 179.745 177.584 0.024 0.000 1.176 172 A CA 1.080 53.116 52.037 -0.003 0.000 0.632 172 A CB -0.285 18.717 19.000 0.004 0.000 0.819 172 A HN 0.406 nan 8.150 nan 0.000 0.445 173 E N -0.581 119.612 120.200 -0.011 0.000 2.110 173 E HA -0.206 4.144 4.350 0.000 0.000 0.193 173 E C 1.565 178.301 176.600 0.226 0.000 0.988 173 E CA 1.308 57.748 56.400 0.067 0.000 0.804 173 E CB -0.344 29.379 29.700 0.038 0.000 0.745 173 E HN 0.841 nan 8.360 nan 0.000 0.458 174 H N -0.231 118.894 119.070 0.092 0.000 2.545 174 H HA 0.006 4.562 4.556 0.000 0.000 0.282 174 H C 1.658 177.032 175.328 0.077 0.000 1.020 174 H CA 0.429 56.529 56.048 0.087 0.000 1.243 174 H CB 0.305 30.100 29.762 0.056 0.000 1.377 174 H HN 0.007 nan 8.280 nan 0.000 0.581 175 K N 0.530 121.043 120.400 0.188 0.000 2.172 175 K HA 0.046 4.367 4.320 0.000 0.000 0.203 175 K C 2.150 178.825 176.600 0.126 0.000 1.040 175 K CA 0.643 57.006 56.287 0.127 0.000 0.974 175 K CB 0.299 32.853 32.500 0.090 0.000 0.857 175 K HN 0.222 nan 8.250 nan 0.000 0.464 176 I N -1.502 119.145 120.570 0.128 0.000 2.617 176 I HA -0.081 4.089 4.170 0.000 0.000 0.256 176 I C 1.979 178.212 176.117 0.192 0.000 1.167 176 I CA 0.886 62.262 61.300 0.126 0.000 1.469 176 I CB -0.208 37.844 38.000 0.087 0.000 1.098 176 I HN -0.065 nan 8.210 nan 0.000 0.436 177 F N 3.117 123.085 119.950 0.030 0.000 2.075 177 F HA 0.063 4.591 4.527 0.000 0.000 0.297 177 F C -0.395 175.399 175.800 -0.010 0.000 1.113 177 F CA 0.898 58.901 58.000 0.005 0.000 1.218 177 F CB -2.021 36.993 39.000 0.023 0.000 0.984 177 F HN 0.067 nan 8.300 nan 0.000 0.472 178 P HA -0.131 nan 4.420 nan 0.000 0.216 178 P C 1.617 178.932 177.300 0.026 0.000 1.153 178 P CA 2.423 65.520 63.100 -0.005 0.000 0.848 178 P CB -0.269 31.430 31.700 -0.002 0.000 0.787 179 A N -0.045 122.816 122.820 0.069 0.000 1.902 179 A HA -0.105 4.215 4.320 0.000 0.000 0.217 179 A C 2.304 179.915 177.584 0.045 0.000 1.181 179 A CA 2.055 54.127 52.037 0.059 0.000 0.623 179 A CB -1.592 17.456 19.000 0.081 0.000 0.818 179 A HN 0.188 nan 8.150 nan 0.000 0.443 180 A N -0.539 122.324 122.820 0.072 0.000 1.930 180 A HA 0.012 4.332 4.320 0.000 0.000 0.217 180 A C 2.108 179.686 177.584 -0.010 0.000 1.175 180 A CA 1.656 53.709 52.037 0.027 0.000 0.627 180 A CB -0.566 18.468 19.000 0.057 0.000 0.815 180 A HN 0.710 nan 8.150 nan 0.000 0.443 181 L N -0.301 120.933 121.223 0.018 0.000 2.046 181 L HA -0.168 4.172 4.340 0.000 0.000 0.208 181 L C 2.431 179.275 176.870 -0.043 0.000 1.077 181 L CA 2.763 57.581 54.840 -0.036 0.000 0.747 181 L CB -0.801 41.190 42.059 -0.114 0.000 0.896 181 L HN 0.484 nan 8.230 nan 0.000 0.432 182 Q N -0.373 119.406 119.800 -0.036 0.000 2.084 182 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 182 Q C 2.098 178.071 176.000 -0.046 0.000 0.978 182 Q CA 2.056 57.840 55.803 -0.032 0.000 0.844 182 Q CB -0.518 28.210 28.738 -0.016 0.000 0.898 182 Q HN 0.632 nan 8.270 nan 0.000 0.426 183 L N -0.846 120.334 121.223 -0.071 0.000 2.046 183 L HA -0.163 4.177 4.340 0.000 0.000 0.208 183 L C 2.253 179.039 176.870 -0.139 0.000 1.077 183 L CA 1.021 55.773 54.840 -0.145 0.000 0.747 183 L CB -0.439 41.467 42.059 -0.256 0.000 0.896 183 L HN 0.139 nan 8.230 nan 0.000 0.432 184 V N -0.315 119.543 119.914 -0.093 0.000 2.407 184 V HA -0.162 3.959 4.120 0.000 0.000 0.245 184 V C 2.676 178.771 176.094 0.000 0.000 1.041 184 V CA 1.555 63.842 62.300 -0.022 0.000 1.040 184 V CB -0.720 31.120 31.823 0.029 0.000 0.671 184 V HN 0.438 nan 8.190 nan 0.000 0.455 185 A N 0.826 123.640 122.820 -0.009 0.000 1.972 185 A HA -0.175 4.145 4.320 0.000 0.000 0.219 185 A C 2.412 179.991 177.584 -0.008 0.000 1.169 185 A CA 2.068 54.103 52.037 -0.003 0.000 0.635 185 A CB -0.570 18.422 19.000 -0.013 0.000 0.810 185 A HN 0.679 nan 8.150 nan 0.000 0.446 186 S N -2.217 113.470 115.700 -0.021 0.000 2.558 186 S HA 0.367 4.837 4.470 0.000 0.000 0.217 186 S C 1.453 176.041 174.600 -0.020 0.000 0.975 186 S CA 1.075 59.264 58.200 -0.018 0.000 0.912 186 S CB -0.210 62.978 63.200 -0.020 0.000 0.776 186 S HN 1.894 nan 8.310 nan 0.000 0.526 187 G N 0.525 109.308 108.800 -0.027 0.000 2.179 187 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 187 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 187 G C 0.760 175.629 174.900 -0.051 0.000 0.977 187 G CA 0.571 45.656 45.100 -0.026 0.000 0.641 187 G HN 0.522 nan 8.290 nan 0.000 0.533 188 T N -0.661 113.840 114.554 -0.088 0.000 2.867 188 T HA 0.246 4.596 4.350 0.000 0.000 0.268 188 T C 0.972 175.511 174.700 -0.269 0.000 1.057 188 T CA 1.519 63.541 62.100 -0.130 0.000 1.136 188 T CB 0.311 69.091 68.868 -0.147 0.000 0.874 188 T HN 0.470 nan 8.240 nan 0.000 0.466 189 V N 2.198 121.924 119.914 -0.314 0.000 2.588 189 V HA 0.493 4.613 4.120 0.000 0.000 0.304 189 V C -0.786 175.270 176.094 -0.064 0.000 1.042 189 V CA -1.017 61.061 62.300 -0.371 0.000 0.877 189 V CB 1.940 33.382 31.823 -0.635 0.000 0.996 189 V HN 0.434 nan 8.190 nan 0.000 0.425 190 Q N 3.351 123.155 119.800 0.006 0.000 2.456 190 Q HA 0.541 4.881 4.340 0.000 0.000 0.284 190 Q C -0.019 175.977 176.000 -0.007 0.000 1.061 190 Q CA -0.964 54.866 55.803 0.044 0.000 0.799 190 Q CB 2.129 30.855 28.738 -0.020 0.000 1.445 190 Q HN 0.405 nan 8.270 nan 0.000 0.411 191 L N 1.321 122.371 121.223 -0.288 0.000 2.349 191 L HA 0.042 4.382 4.340 0.000 0.000 0.220 191 L C 0.863 177.656 176.870 -0.127 0.000 1.130 191 L CA 2.802 57.417 54.840 -0.375 0.000 0.791 191 L CB -1.068 40.608 42.059 -0.638 0.000 0.918 191 L HN 1.072 nan 8.230 nan 0.000 0.444 192 G N -0.777 107.975 108.800 -0.081 0.000 2.598 192 G HA2 -0.389 3.571 3.960 0.000 0.000 0.244 192 G HA3 -0.389 3.571 3.960 0.000 0.000 0.244 192 G C 0.474 175.349 174.900 -0.042 0.000 1.302 192 G CA 0.341 45.422 45.100 -0.031 0.000 0.903 192 G HN 0.403 nan 8.290 nan 0.000 0.575 193 E N -0.221 119.968 120.200 -0.019 0.000 2.367 193 E HA 0.018 4.369 4.350 0.000 0.000 0.204 193 E C 1.936 178.528 176.600 -0.013 0.000 0.840 193 E CA 0.447 56.834 56.400 -0.021 0.000 1.051 193 E CB -0.036 29.656 29.700 -0.014 0.000 1.051 193 E HN 0.552 nan 8.360 nan 0.000 0.509 194 N N 0.130 118.830 118.700 0.001 0.000 2.421 194 N HA 0.017 4.757 4.740 0.000 0.000 0.201 194 N C 1.157 176.672 175.510 0.009 0.000 1.198 194 N CA 1.021 54.075 53.050 0.007 0.000 0.838 194 N CB 0.790 39.287 38.487 0.017 0.000 1.011 194 N HN 0.343 nan 8.380 nan 0.000 0.463 195 G N 0.328 109.127 108.800 -0.001 0.000 2.347 195 G HA2 -0.333 3.627 3.960 0.000 0.000 0.247 195 G HA3 -0.333 3.627 3.960 0.000 0.000 0.247 195 G C 0.005 174.920 174.900 0.025 0.000 1.037 195 G CA 0.449 45.549 45.100 0.000 0.000 0.622 195 G HN 0.504 nan 8.290 nan 0.000 0.521 196 K N 0.741 121.168 120.400 0.045 0.000 2.098 196 K HA 0.572 4.892 4.320 0.000 0.000 0.257 196 K C 0.876 177.543 176.600 0.113 0.000 0.999 196 K CA -1.030 55.306 56.287 0.083 0.000 0.924 196 K CB 1.113 33.660 32.500 0.078 0.000 1.028 196 K HN 0.094 nan 8.250 nan 0.000 0.466 197 I N 1.220 121.897 120.570 0.178 0.000 2.880 197 I HA -0.139 4.032 4.170 0.000 0.000 0.296 197 I C 0.463 176.716 176.117 0.227 0.000 1.220 197 I CA 0.064 61.505 61.300 0.236 0.000 1.435 197 I CB 0.025 38.214 38.000 0.315 0.000 1.339 197 I HN 0.649 nan 8.210 nan 0.000 0.583 198 C N 7.712 127.122 119.300 0.183 0.000 2.396 198 C HA 0.527 4.987 4.460 0.000 0.000 0.321 198 C C -0.900 174.188 174.990 0.162 0.000 1.233 198 C CA -0.643 58.485 59.018 0.183 0.000 1.440 198 C CB 0.243 28.040 27.740 0.095 0.000 2.110 198 C HN 0.734 nan 8.230 nan 0.000 0.473 199 W N 6.007 127.340 121.300 0.055 0.000 2.298 199 W HA 0.518 5.179 4.660 0.000 0.000 0.327 199 W C 0.248 176.790 176.519 0.038 0.000 0.988 199 W CA -0.385 56.990 57.345 0.050 0.000 1.448 199 W CB 0.913 30.399 29.460 0.043 0.000 1.243 199 W HN 0.545 nan 8.180 nan 0.000 0.388 200 V N 0.000 120.010 119.914 0.160 0.000 2.409 200 V HA 0.000 4.120 4.120 0.000 0.000 0.244 200 V CA 0.000 62.369 62.300 0.115 0.000 1.235 200 V CB 0.000 31.856 31.823 0.055 0.000 1.184 200 V HN 0.000 nan 8.190 nan 0.000 0.556