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 1cov_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GLPTMNTPGS CQFLTSDDFQ SPSAMPQYDV TPEMRIPGEV KNLMEIAEVD DATA SEQUENCE SVVPVQNVGE KVNSMEAYQI PVRSNEGSGT QVFGFPLQPG YSSVFSRTLL DATA SEQUENCE GEILNYYTHW SGSIKLTFMF CGSAMATGKF LLAYSPPGAG APTKRVDAML DATA SEQUENCE GTHVVWDVGL QSSCVLCIPW ISQTHYRYVA SDEYTAGGFI TCWYQTNIVV DATA SEQUENCE PADAQSSCYI MCFVSACNDF SVRLLKDTPF ISQENFFQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 L N 3.756 124.976 121.223 -0.006 0.000 2.433 2 L HA 0.529 4.869 4.340 0.000 0.000 0.275 2 L C -1.431 175.436 176.870 -0.006 0.000 1.128 2 L CA -1.778 53.059 54.840 -0.005 0.000 0.875 2 L CB 0.019 42.075 42.059 -0.006 0.000 1.171 2 L HN 0.240 nan 8.230 nan 0.000 0.463 3 P HA 0.124 nan 4.420 nan 0.000 0.264 3 P C -0.666 176.631 177.300 -0.005 0.000 1.229 3 P CA 0.006 63.103 63.100 -0.005 0.000 0.780 3 P CB 0.371 32.069 31.700 -0.004 0.000 0.808 4 T N 3.204 117.754 114.554 -0.007 0.000 2.949 4 T HA 0.707 5.057 4.350 0.000 0.000 0.287 4 T C -0.255 174.441 174.700 -0.007 0.000 1.034 4 T CA -0.568 61.528 62.100 -0.008 0.000 1.018 4 T CB 1.218 70.079 68.868 -0.011 0.000 1.135 4 T HN 0.463 nan 8.240 nan 0.000 0.532 5 M N 2.684 122.279 119.600 -0.007 0.000 2.265 5 M HA 0.327 4.807 4.480 0.000 0.000 0.262 5 M C -1.743 174.553 176.300 -0.007 0.000 1.026 5 M CA -0.703 54.593 55.300 -0.006 0.000 0.987 5 M CB 1.287 33.885 32.600 -0.003 0.000 1.937 5 M HN 0.437 nan 8.290 nan 0.000 0.481 6 N N 3.007 121.702 118.700 -0.008 0.000 2.520 6 N HA 0.303 5.043 4.740 0.000 0.000 0.273 6 N C -0.290 175.219 175.510 -0.003 0.000 1.155 6 N CA 0.254 53.299 53.050 -0.008 0.000 0.967 6 N CB 1.450 39.931 38.487 -0.011 0.000 1.092 6 N HN 0.680 nan 8.380 nan 0.000 0.457 7 T N -1.687 112.866 114.554 -0.001 0.000 2.943 7 T HA 0.471 4.821 4.350 0.000 0.000 0.284 7 T C -2.549 172.156 174.700 0.008 0.000 1.015 7 T CA -1.825 60.278 62.100 0.005 0.000 1.042 7 T CB 1.335 70.208 68.868 0.009 0.000 1.055 7 T HN 0.224 nan 8.240 nan 0.000 0.500 8 P HA 0.310 nan 4.420 nan 0.000 0.265 8 P C 0.922 178.235 177.300 0.021 0.000 1.193 8 P CA 0.615 63.723 63.100 0.014 0.000 0.765 8 P CB 0.393 32.101 31.700 0.014 0.000 0.823 9 G N 1.307 110.122 108.800 0.024 0.000 2.260 9 G HA2 -0.164 3.796 3.960 0.000 0.000 0.179 9 G HA3 -0.164 3.796 3.960 0.000 0.000 0.179 9 G C 0.188 175.106 174.900 0.031 0.000 1.002 9 G CA -0.300 44.823 45.100 0.038 0.000 0.677 9 G HN 0.570 nan 8.290 nan 0.000 0.486 10 S N -0.083 115.624 115.700 0.012 0.000 2.549 10 S HA 0.376 4.846 4.470 0.000 0.000 0.283 10 S C 1.469 176.072 174.600 0.005 0.000 1.320 10 S CA 0.636 58.833 58.200 -0.005 0.000 1.058 10 S CB 0.908 64.100 63.200 -0.013 0.000 0.882 10 S HN 1.430 nan 8.310 nan 0.000 0.498 11 C N 1.347 120.644 119.300 -0.005 0.000 4.331 11 C HA -0.125 4.335 4.460 0.000 0.000 0.293 11 C C 0.643 175.664 174.990 0.051 0.000 1.436 11 C CA 0.601 59.624 59.018 0.009 0.000 1.993 11 C CB -2.738 25.004 27.740 0.002 0.000 1.266 11 C HN 0.913 nan 8.230 nan 0.000 0.795 12 Q N 0.135 119.981 119.800 0.077 0.000 2.235 12 Q HA 0.625 4.965 4.340 0.000 0.000 0.256 12 Q C -0.798 175.334 176.000 0.222 0.000 0.951 12 Q CA -0.587 55.288 55.803 0.121 0.000 0.890 12 Q CB 1.222 30.015 28.738 0.091 0.000 1.279 12 Q HN 0.470 nan 8.270 nan 0.000 0.444 13 F N 5.669 125.647 119.950 0.046 0.000 2.325 13 F HA 0.352 4.879 4.527 0.000 0.000 0.369 13 F C -1.862 173.972 175.800 0.056 0.000 1.095 13 F CA -1.593 56.442 58.000 0.059 0.000 1.082 13 F CB 0.643 39.666 39.000 0.039 0.000 1.289 13 F HN 0.504 nan 8.300 nan 0.000 0.462 14 L N 6.298 127.585 121.223 0.107 0.000 2.265 14 L HA 0.340 4.680 4.340 0.000 0.000 0.288 14 L C 1.249 177.990 176.870 -0.215 0.000 1.058 14 L CA 0.430 55.212 54.840 -0.096 0.000 0.809 14 L CB 1.138 43.208 42.059 0.018 0.000 1.179 14 L HN 0.742 nan 8.230 nan 0.000 0.429 15 T N 1.547 115.854 114.554 -0.412 0.000 2.721 15 T HA -0.166 4.184 4.350 0.000 0.000 0.268 15 T C 1.277 175.918 174.700 -0.098 0.000 1.038 15 T CA 2.149 64.056 62.100 -0.322 0.000 1.145 15 T CB -0.108 68.595 68.868 -0.274 0.000 0.858 15 T HN 0.818 nan 8.240 nan 0.000 0.459 16 S N 1.511 117.158 115.700 -0.088 0.000 2.573 16 S HA 0.190 4.660 4.470 0.000 0.000 0.244 16 S C -0.038 174.513 174.600 -0.082 0.000 0.984 16 S CA -0.766 57.396 58.200 -0.064 0.000 1.001 16 S CB -0.338 62.823 63.200 -0.065 0.000 0.788 16 S HN 0.593 nan 8.310 nan 0.000 0.456 17 D N 0.667 121.024 120.400 -0.072 0.000 2.377 17 D HA 0.296 4.936 4.640 0.000 0.000 0.245 17 D C -0.557 175.565 176.300 -0.296 0.000 1.196 17 D CA -0.363 53.506 54.000 -0.218 0.000 0.962 17 D CB 0.317 41.035 40.800 -0.136 0.000 1.127 17 D HN -0.016 nan 8.370 nan 0.000 0.471 18 D N 0.068 120.104 120.400 -0.606 0.000 2.468 18 D HA 0.235 4.875 4.640 0.000 0.000 0.272 18 D C -1.497 174.518 176.300 -0.475 0.000 1.221 18 D CA -0.403 53.362 54.000 -0.392 0.000 0.860 18 D CB -0.264 40.379 40.800 -0.262 0.000 1.190 18 D HN 0.164 nan 8.370 nan 0.000 0.509 19 F N 0.096 120.064 119.950 0.031 0.000 2.639 19 F HA 0.461 4.988 4.527 0.000 0.000 0.339 19 F C 0.871 176.679 175.800 0.013 0.000 1.071 19 F CA -0.852 57.161 58.000 0.021 0.000 0.994 19 F CB 0.994 40.008 39.000 0.023 0.000 1.341 19 F HN -0.130 nan 8.300 nan 0.000 0.498 20 Q N 0.701 120.645 119.800 0.241 0.000 2.256 20 Q HA 0.563 4.903 4.340 0.000 0.000 0.254 20 Q C -0.993 175.058 176.000 0.085 0.000 0.916 20 Q CA -0.625 55.249 55.803 0.118 0.000 0.932 20 Q CB 1.650 30.438 28.738 0.084 0.000 1.207 20 Q HN 0.681 nan 8.270 nan 0.000 0.426 21 S N 1.778 117.510 115.700 0.054 0.000 2.542 21 S HA 0.675 5.145 4.470 0.000 0.000 0.293 21 S C -2.339 172.266 174.600 0.009 0.000 1.089 21 S CA -1.439 56.776 58.200 0.024 0.000 0.961 21 S CB 1.120 64.331 63.200 0.019 0.000 1.062 21 S HN 0.462 nan 8.310 nan 0.000 0.483 22 P HA 0.249 nan 4.420 nan 0.000 0.271 22 P C -0.323 176.972 177.300 -0.009 0.000 1.216 22 P CA -0.205 62.892 63.100 -0.005 0.000 0.771 22 P CB 0.790 32.483 31.700 -0.012 0.000 0.864 23 S N 1.110 116.807 115.700 -0.004 0.000 2.549 23 S HA 0.322 4.792 4.470 0.000 0.000 0.279 23 S C 1.377 175.966 174.600 -0.019 0.000 1.321 23 S CA -0.019 58.176 58.200 -0.009 0.000 1.054 23 S CB 0.272 63.475 63.200 0.005 0.000 0.899 23 S HN 0.539 nan 8.310 nan 0.000 0.497 24 A N 4.752 127.551 122.820 -0.036 0.000 2.123 24 A HA 0.309 4.629 4.320 0.000 0.000 0.214 24 A C 0.711 178.268 177.584 -0.045 0.000 1.152 24 A CA 0.565 52.577 52.037 -0.042 0.000 0.728 24 A CB -0.165 18.802 19.000 -0.055 0.000 0.814 24 A HN 0.726 nan 8.150 nan 0.000 0.464 25 M N 0.921 120.489 119.600 -0.053 0.000 2.016 25 M HA 0.349 4.829 4.480 0.000 0.000 0.315 25 M C -2.869 173.452 176.300 0.034 0.000 0.930 25 M CA -1.809 53.466 55.300 -0.042 0.000 0.899 25 M CB 1.846 34.340 32.600 -0.176 0.000 1.401 25 M HN -0.118 nan 8.290 nan 0.000 0.386 26 P HA 0.219 nan 4.420 nan 0.000 0.279 26 P C -0.536 176.814 177.300 0.083 0.000 1.239 26 P CA -0.084 63.049 63.100 0.056 0.000 0.789 26 P CB 0.773 32.491 31.700 0.031 0.000 0.933 27 Q N -0.715 119.130 119.800 0.074 0.000 2.461 27 Q HA -0.262 4.078 4.340 0.000 0.000 0.264 27 Q C -0.446 175.602 176.000 0.080 0.000 1.085 27 Q CA 0.895 56.734 55.803 0.059 0.000 1.006 27 Q CB -2.728 26.030 28.738 0.033 0.000 1.437 27 Q HN 0.618 nan 8.270 nan 0.000 0.514 28 Y N 1.288 121.587 120.300 -0.002 0.000 2.465 28 Y HA 0.230 4.780 4.550 0.000 0.000 0.331 28 Y C 0.238 176.137 175.900 -0.002 0.000 1.102 28 Y CA -0.525 57.574 58.100 -0.002 0.000 1.358 28 Y CB 0.645 39.103 38.460 -0.003 0.000 1.213 28 Y HN 0.041 nan 8.280 nan 0.000 0.525 29 D N 5.630 125.673 120.400 -0.595 0.000 2.411 29 D HA 0.246 4.886 4.640 0.000 0.000 0.225 29 D C -0.955 174.992 176.300 -0.590 0.000 1.156 29 D CA -0.259 53.479 54.000 -0.438 0.000 0.874 29 D CB 0.538 41.177 40.800 -0.268 0.000 1.034 29 D HN 0.392 nan 8.370 nan 0.000 0.502 30 V N 3.953 123.688 119.914 -0.299 0.000 2.599 30 V HA 0.067 4.187 4.120 0.000 0.000 0.300 30 V C 1.113 177.153 176.094 -0.089 0.000 1.034 30 V CA -0.230 62.003 62.300 -0.112 0.000 1.115 30 V CB 0.575 32.418 31.823 0.033 0.000 0.934 30 V HN 0.763 nan 8.190 nan 0.000 0.485 31 T N 5.332 119.859 114.554 -0.046 0.000 2.831 31 T HA 0.148 4.498 4.350 0.000 0.000 0.291 31 T C -1.645 173.044 174.700 -0.017 0.000 0.981 31 T CA -1.093 60.987 62.100 -0.032 0.000 1.174 31 T CB 0.167 69.032 68.868 -0.004 0.000 0.929 31 T HN 0.672 nan 8.240 nan 0.000 0.532 32 P HA 0.057 nan 4.420 nan 0.000 0.266 32 P C 0.355 177.651 177.300 -0.006 0.000 1.186 32 P CA -0.074 63.016 63.100 -0.015 0.000 0.767 32 P CB 0.593 32.282 31.700 -0.018 0.000 0.820 33 E N 0.811 121.009 120.200 -0.003 0.000 2.428 33 E HA 0.220 4.570 4.350 0.000 0.000 0.257 33 E C -0.017 176.582 176.600 -0.001 0.000 1.197 33 E CA 0.155 56.556 56.400 0.001 0.000 0.974 33 E CB 0.402 30.103 29.700 0.001 0.000 0.976 33 E HN 0.434 nan 8.360 nan 0.000 0.463 34 M N 0.883 120.483 119.600 -0.000 0.000 2.470 34 M HA 0.260 4.740 4.480 0.000 0.000 0.285 34 M C -1.279 175.021 176.300 -0.001 0.000 1.213 34 M CA -0.665 54.634 55.300 -0.001 0.000 0.901 34 M CB 1.865 34.465 32.600 -0.001 0.000 1.718 34 M HN 0.255 nan 8.290 nan 0.000 0.469 35 R N 4.240 124.738 120.500 -0.002 0.000 2.242 35 R HA 0.470 4.810 4.340 0.000 0.000 0.334 35 R C -1.013 175.285 176.300 -0.003 0.000 1.071 35 R CA 0.026 56.124 56.100 -0.003 0.000 0.922 35 R CB -0.309 29.988 30.300 -0.004 0.000 1.023 35 R HN 0.599 nan 8.270 nan 0.000 0.458 36 I N 4.698 125.266 120.570 -0.003 0.000 2.412 36 I HA 0.292 4.462 4.170 0.000 0.000 0.296 36 I C -1.687 174.427 176.117 -0.005 0.000 0.987 36 I CA -2.311 58.986 61.300 -0.003 0.000 1.180 36 I CB 1.492 39.490 38.000 -0.002 0.000 1.340 36 I HN 0.222 nan 8.210 nan 0.000 0.455 37 P HA 0.178 nan 4.420 nan 0.000 0.269 37 P C 0.163 177.457 177.300 -0.009 0.000 1.215 37 P CA 0.107 63.202 63.100 -0.008 0.000 0.780 37 P CB 0.447 32.142 31.700 -0.009 0.000 0.898 38 G N 0.755 109.548 108.800 -0.011 0.000 2.367 38 G HA2 -0.257 3.703 3.960 0.000 0.000 0.295 38 G HA3 -0.257 3.703 3.960 0.000 0.000 0.295 38 G C -0.040 174.854 174.900 -0.010 0.000 1.019 38 G CA -0.051 45.041 45.100 -0.012 0.000 1.224 38 G HN 0.769 nan 8.290 nan 0.000 0.510 39 E N -0.111 120.084 120.200 -0.009 0.000 2.313 39 E HA 0.457 4.807 4.350 0.000 0.000 0.276 39 E C 0.498 177.093 176.600 -0.007 0.000 1.031 39 E CA -0.790 55.606 56.400 -0.006 0.000 0.857 39 E CB 0.932 30.629 29.700 -0.005 0.000 1.040 39 E HN 0.244 nan 8.360 nan 0.000 0.408 40 V N 5.224 125.135 119.914 -0.006 0.000 2.481 40 V HA 0.209 4.329 4.120 0.000 0.000 0.286 40 V C 0.938 177.030 176.094 -0.003 0.000 1.042 40 V CA -0.514 61.782 62.300 -0.006 0.000 0.928 40 V CB 1.470 33.290 31.823 -0.005 0.000 0.986 40 V HN 0.770 nan 8.190 nan 0.000 0.462 41 K N 2.091 122.489 120.400 -0.003 0.000 2.435 41 K HA 0.295 4.616 4.320 0.000 0.000 0.199 41 K C 0.093 176.694 176.600 0.003 0.000 1.153 41 K CA 0.161 56.448 56.287 -0.000 0.000 0.974 41 K CB 0.727 33.226 32.500 -0.002 0.000 0.997 41 K HN 0.764 nan 8.250 nan 0.000 0.547 42 N N -0.251 118.451 118.700 0.002 0.000 2.331 42 N HA 0.235 4.975 4.740 0.000 0.000 0.280 42 N C 0.108 175.620 175.510 0.004 0.000 1.155 42 N CA -0.305 52.748 53.050 0.005 0.000 0.822 42 N CB 1.691 40.179 38.487 0.001 0.000 1.619 42 N HN -0.228 nan 8.380 nan 0.000 0.476 43 L N 1.504 122.735 121.223 0.012 0.000 2.465 43 L HA 0.010 4.350 4.340 0.000 0.000 0.224 43 L C 1.342 178.209 176.870 -0.005 0.000 1.145 43 L CA 0.691 55.541 54.840 0.016 0.000 0.834 43 L CB -0.157 41.936 42.059 0.057 0.000 0.944 43 L HN 0.699 nan 8.230 nan 0.000 0.451 44 M N -1.017 118.574 119.600 -0.015 0.000 2.562 44 M HA -0.067 4.413 4.480 0.000 0.000 0.257 44 M C 1.775 178.055 176.300 -0.033 0.000 1.099 44 M CA 0.998 56.284 55.300 -0.023 0.000 1.099 44 M CB -0.636 31.965 32.600 0.002 0.000 1.427 44 M HN 0.250 nan 8.290 nan 0.000 0.489 45 E N 0.303 120.489 120.200 -0.025 0.000 2.208 45 E HA -0.064 4.286 4.350 0.000 0.000 0.193 45 E C 1.922 178.499 176.600 -0.038 0.000 0.988 45 E CA 0.852 57.235 56.400 -0.029 0.000 0.828 45 E CB 0.092 29.780 29.700 -0.020 0.000 0.763 45 E HN 0.489 nan 8.360 nan 0.000 0.478 46 I N 0.697 121.246 120.570 -0.035 0.000 2.480 46 I HA -0.079 4.091 4.170 0.000 0.000 0.251 46 I C 2.312 178.393 176.117 -0.061 0.000 1.124 46 I CA 0.465 61.743 61.300 -0.037 0.000 1.444 46 I CB -0.055 37.936 38.000 -0.015 0.000 1.098 46 I HN 0.004 nan 8.210 nan 0.000 0.428 47 A N 0.133 122.903 122.820 -0.083 0.000 2.206 47 A HA -0.054 4.266 4.320 0.000 0.000 0.211 47 A C 1.896 179.366 177.584 -0.190 0.000 1.158 47 A CA 0.814 52.758 52.037 -0.154 0.000 0.761 47 A CB -0.410 18.464 19.000 -0.209 0.000 0.801 47 A HN 0.386 nan 8.150 nan 0.000 0.473 48 E N -0.283 119.840 120.200 -0.129 0.000 2.479 48 E HA 0.107 4.457 4.350 0.000 0.000 0.193 48 E C -0.656 175.882 176.600 -0.102 0.000 1.049 48 E CA -0.111 56.219 56.400 -0.117 0.000 0.870 48 E CB 0.396 30.049 29.700 -0.078 0.000 0.944 48 E HN 0.358 nan 8.360 nan 0.000 0.492 49 V N 2.421 122.277 119.914 -0.097 0.000 2.407 49 V HA 0.082 4.202 4.120 0.000 0.000 0.278 49 V C 0.170 176.211 176.094 -0.088 0.000 1.037 49 V CA -0.834 61.412 62.300 -0.090 0.000 0.900 49 V CB 1.378 33.157 31.823 -0.074 0.000 0.983 49 V HN 0.010 nan 8.190 nan 0.000 0.459 50 D N 3.242 123.578 120.400 -0.106 0.000 2.488 50 D HA 0.272 4.912 4.640 0.000 0.000 0.238 50 D C 0.195 176.489 176.300 -0.010 0.000 1.138 50 D CA 0.559 54.513 54.000 -0.077 0.000 0.873 50 D CB 1.031 41.691 40.800 -0.234 0.000 1.183 50 D HN 0.768 nan 8.370 nan 0.000 0.458 51 S N -0.225 115.526 115.700 0.086 0.000 2.548 51 S HA 0.435 4.905 4.470 0.000 0.000 0.276 51 S C -0.486 174.190 174.600 0.127 0.000 1.129 51 S CA -1.078 57.171 58.200 0.081 0.000 0.931 51 S CB 1.313 64.518 63.200 0.010 0.000 1.068 51 S HN 0.140 nan 8.310 nan 0.000 0.480 52 V N 2.223 122.166 119.914 0.050 0.000 2.529 52 V HA 0.168 4.288 4.120 0.000 0.000 0.292 52 V C 0.221 176.267 176.094 -0.080 0.000 1.028 52 V CA -0.476 61.722 62.300 -0.170 0.000 1.074 52 V CB 0.330 31.920 31.823 -0.388 0.000 0.958 52 V HN 0.736 nan 8.190 nan 0.000 0.481 53 V N 8.037 127.856 119.914 -0.159 0.000 2.432 53 V HA 0.260 4.380 4.120 0.000 0.000 0.275 53 V C -1.556 174.432 176.094 -0.177 0.000 1.043 53 V CA -1.389 60.790 62.300 -0.201 0.000 0.925 53 V CB 1.706 33.292 31.823 -0.395 0.000 0.985 53 V HN 0.824 nan 8.190 nan 0.000 0.466 54 P HA 0.113 nan 4.420 nan 0.000 0.230 54 P C 0.986 178.049 177.300 -0.396 0.000 1.791 54 P CA 0.040 62.904 63.100 -0.394 0.000 1.020 54 P CB 0.599 31.999 31.700 -0.500 0.000 1.977 55 V N 1.354 121.037 119.914 -0.384 0.000 2.332 55 V HA -0.216 3.904 4.120 0.000 0.000 0.248 55 V C 1.968 177.931 176.094 -0.217 0.000 1.055 55 V CA 1.710 63.781 62.300 -0.383 0.000 1.038 55 V CB -1.212 30.387 31.823 -0.372 0.000 0.651 55 V HN 0.389 nan 8.190 nan 0.000 0.450 56 Q N 0.854 120.548 119.800 -0.177 0.000 3.254 56 Q HA 0.051 4.391 4.340 0.000 0.000 0.315 56 Q C 1.280 177.188 176.000 -0.155 0.000 1.405 56 Q CA -0.211 55.523 55.803 -0.115 0.000 0.966 56 Q CB -0.237 28.458 28.738 -0.071 0.000 1.706 56 Q HN 0.541 nan 8.270 nan 0.000 0.525 57 N N 0.112 118.714 118.700 -0.163 0.000 2.036 57 N HA -0.132 4.608 4.740 0.000 0.000 0.195 57 N C 0.187 175.626 175.510 -0.117 0.000 1.037 57 N CA 0.874 53.825 53.050 -0.165 0.000 0.855 57 N CB -0.384 38.021 38.487 -0.136 0.000 1.033 57 N HN 0.285 nan 8.380 nan 0.000 0.423 58 V N 1.828 121.697 119.914 -0.075 0.000 3.260 58 V HA -0.182 3.939 4.120 0.000 0.000 0.271 58 V C 1.659 177.721 176.094 -0.052 0.000 1.548 58 V CA 1.092 63.364 62.300 -0.047 0.000 1.514 58 V CB -1.745 30.063 31.823 -0.025 0.000 0.806 58 V HN 0.738 nan 8.190 nan 0.000 0.400 59 G N 4.250 113.025 108.800 -0.042 0.000 2.622 59 G HA2 -0.382 3.578 3.960 0.000 0.000 0.307 59 G HA3 -0.382 3.578 3.960 0.000 0.000 0.307 59 G C 0.505 175.372 174.900 -0.055 0.000 1.226 59 G CA 0.816 45.892 45.100 -0.041 0.000 0.997 59 G HN 0.929 nan 8.290 nan 0.000 0.551 60 E N 0.686 120.856 120.200 -0.051 0.000 2.465 60 E HA 0.258 4.608 4.350 0.000 0.000 0.191 60 E C 2.093 178.648 176.600 -0.075 0.000 1.053 60 E CA 0.355 56.720 56.400 -0.058 0.000 0.869 60 E CB -0.024 29.649 29.700 -0.044 0.000 0.977 60 E HN 0.493 nan 8.360 nan 0.000 0.483 61 K N -0.558 119.790 120.400 -0.087 0.000 2.432 61 K HA 0.002 4.322 4.320 0.000 0.000 0.196 61 K C 1.565 178.067 176.600 -0.163 0.000 1.038 61 K CA 0.245 56.465 56.287 -0.112 0.000 0.986 61 K CB 0.389 32.826 32.500 -0.104 0.000 0.782 61 K HN 0.055 nan 8.250 nan 0.000 0.485 62 V N 2.032 121.851 119.914 -0.157 0.000 2.809 62 V HA -0.114 4.006 4.120 0.000 0.000 0.256 62 V C 0.745 176.737 176.094 -0.170 0.000 1.080 62 V CA 1.236 63.419 62.300 -0.194 0.000 1.102 62 V CB -0.225 31.501 31.823 -0.162 0.000 0.705 62 V HN 0.333 nan 8.190 nan 0.000 0.475 63 N N 0.420 119.045 118.700 -0.124 0.000 2.575 63 N HA 0.210 4.950 4.740 0.000 0.000 0.275 63 N C -0.139 175.319 175.510 -0.086 0.000 1.202 63 N CA 0.275 53.268 53.050 -0.095 0.000 0.945 63 N CB 0.900 39.344 38.487 -0.071 0.000 1.247 63 N HN 0.412 nan 8.380 nan 0.000 0.510 64 S N -0.716 114.917 115.700 -0.112 0.000 2.655 64 S HA 0.286 4.757 4.470 0.000 0.000 0.266 64 S C 0.165 174.711 174.600 -0.091 0.000 1.149 64 S CA -0.423 57.726 58.200 -0.085 0.000 0.818 64 S CB 0.580 63.729 63.200 -0.084 0.000 1.130 64 S HN -0.095 nan 8.310 nan 0.000 0.476 65 M N 1.508 121.092 119.600 -0.026 0.000 2.595 65 M HA 0.192 4.672 4.480 0.000 0.000 0.248 65 M C 1.237 177.527 176.300 -0.018 0.000 1.119 65 M CA 0.834 56.183 55.300 0.081 0.000 1.079 65 M CB -1.365 31.266 32.600 0.052 0.000 1.472 65 M HN 0.673 nan 8.290 nan 0.000 0.501 66 E N 0.475 120.604 120.200 -0.119 0.000 2.274 66 E HA -0.034 4.316 4.350 0.000 0.000 0.194 66 E C 2.003 178.484 176.600 -0.199 0.000 0.996 66 E CA 0.754 57.060 56.400 -0.156 0.000 0.840 66 E CB 0.089 29.714 29.700 -0.125 0.000 0.772 66 E HN 0.468 nan 8.360 nan 0.000 0.491 67 A N 0.584 123.211 122.820 -0.321 0.000 1.972 67 A HA -0.183 4.137 4.320 0.000 0.000 0.219 67 A C 1.461 178.770 177.584 -0.458 0.000 1.169 67 A CA 1.150 52.923 52.037 -0.440 0.000 0.635 67 A CB -0.543 18.075 19.000 -0.637 0.000 0.810 67 A HN 0.253 nan 8.150 nan 0.000 0.446 68 Y N 0.055 120.251 120.300 -0.173 0.000 2.519 68 Y HA 0.093 4.643 4.550 0.000 0.000 0.287 68 Y C 0.922 176.708 175.900 -0.190 0.000 1.128 68 Y CA 0.261 58.242 58.100 -0.197 0.000 1.282 68 Y CB -0.197 38.151 38.460 -0.188 0.000 1.027 68 Y HN 0.405 nan 8.280 nan 0.000 0.551 69 Q N 0.688 120.453 119.800 -0.059 0.000 2.257 69 Q HA 0.446 4.786 4.340 0.000 0.000 0.255 69 Q C -0.866 175.179 176.000 0.074 0.000 0.920 69 Q CA -0.226 55.541 55.803 -0.060 0.000 0.927 69 Q CB 1.727 30.243 28.738 -0.370 0.000 1.229 69 Q HN 0.205 nan 8.270 nan 0.000 0.433 70 I N 4.701 125.373 120.570 0.170 0.000 2.306 70 I HA 0.271 4.441 4.170 0.000 0.000 0.288 70 I C -2.258 174.012 176.117 0.256 0.000 1.036 70 I CA -2.419 58.984 61.300 0.172 0.000 1.221 70 I CB 1.185 39.261 38.000 0.127 0.000 1.385 70 I HN 0.275 nan 8.210 nan 0.000 0.472 71 P HA 0.100 nan 4.420 nan 0.000 0.267 71 P C -0.663 176.654 177.300 0.030 0.000 1.209 71 P CA 0.060 63.202 63.100 0.071 0.000 0.763 71 P CB 0.942 32.715 31.700 0.122 0.000 0.816 72 V N 5.097 124.982 119.914 -0.047 0.000 2.656 72 V HA 0.594 4.714 4.120 0.000 0.000 0.307 72 V C -0.067 176.101 176.094 0.124 0.000 1.051 72 V CA -0.529 61.845 62.300 0.122 0.000 0.893 72 V CB 2.044 33.964 31.823 0.160 0.000 0.999 72 V HN 0.481 nan 8.190 nan 0.000 0.426 73 R N 2.438 123.094 120.500 0.260 0.000 2.774 73 R HA 0.523 4.863 4.340 0.000 0.000 0.272 73 R C -0.913 175.465 176.300 0.131 0.000 1.000 73 R CA -0.488 55.693 56.100 0.135 0.000 0.906 73 R CB 2.135 32.470 30.300 0.058 0.000 1.227 73 R HN 0.634 nan 8.270 nan 0.000 0.468 74 S N 1.856 117.587 115.700 0.051 0.000 2.422 74 S HA 0.217 4.687 4.470 0.000 0.000 0.283 74 S C -0.294 174.264 174.600 -0.070 0.000 1.163 74 S CA -0.589 57.612 58.200 0.001 0.000 1.054 74 S CB -0.070 63.135 63.200 0.007 0.000 0.967 74 S HN 0.495 nan 8.310 nan 0.000 0.499 75 N N 3.151 121.755 118.700 -0.160 0.000 2.443 75 N HA 0.305 5.045 4.740 0.000 0.000 0.294 75 N C -0.110 175.322 175.510 -0.129 0.000 1.289 75 N CA -0.453 52.483 53.050 -0.189 0.000 0.966 75 N CB 0.265 38.543 38.487 -0.348 0.000 1.122 75 N HN 0.621 nan 8.380 nan 0.000 0.569 76 E N -0.104 120.023 120.200 -0.122 0.000 3.858 76 E HA 0.413 4.763 4.350 0.000 0.000 0.208 76 E C -0.451 176.094 176.600 -0.091 0.000 1.041 76 E CA -0.394 55.955 56.400 -0.086 0.000 1.368 76 E CB 0.441 30.103 29.700 -0.063 0.000 1.176 76 E HN 0.728 nan 8.360 nan 0.000 0.448 77 G N 0.297 109.026 108.800 -0.118 0.000 2.352 77 G HA2 0.156 4.116 3.960 0.000 0.000 0.305 77 G HA3 0.156 4.116 3.960 0.000 0.000 0.305 77 G C -0.748 174.070 174.900 -0.137 0.000 1.537 77 G CA -0.674 44.365 45.100 -0.102 0.000 0.959 77 G HN 0.083 nan 8.290 nan 0.000 0.668 78 S N -0.963 114.693 115.700 -0.072 0.000 2.677 78 S HA 0.894 5.364 4.470 0.000 0.000 0.304 78 S C 1.036 175.667 174.600 0.050 0.000 1.108 78 S CA 0.046 58.239 58.200 -0.012 0.000 0.944 78 S CB 1.931 65.139 63.200 0.014 0.000 1.127 78 S HN 2.768 nan 8.310 nan 0.000 0.511 79 G N 0.226 109.126 108.800 0.166 0.000 2.195 79 G HA2 -0.214 3.746 3.960 0.000 0.000 0.224 79 G HA3 -0.214 3.746 3.960 0.000 0.000 0.224 79 G C 0.118 175.224 174.900 0.344 0.000 0.990 79 G CA -0.034 45.166 45.100 0.167 0.000 0.639 79 G HN 0.954 nan 8.290 nan 0.000 0.514 80 T N 0.707 115.466 114.554 0.341 0.000 2.900 80 T HA 0.433 4.783 4.350 0.000 0.000 0.307 80 T C 0.316 175.291 174.700 0.459 0.000 1.065 80 T CA 0.384 62.690 62.100 0.343 0.000 1.105 80 T CB 1.759 70.713 68.868 0.144 0.000 0.979 80 T HN 0.472 nan 8.240 nan 0.000 0.544 81 Q N 1.414 121.325 119.800 0.186 0.000 2.274 81 Q HA 0.327 4.667 4.340 0.000 0.000 0.256 81 Q C 0.433 176.311 176.000 -0.204 0.000 0.927 81 Q CA -0.559 55.040 55.803 -0.340 0.000 0.939 81 Q CB 0.891 29.257 28.738 -0.621 0.000 1.201 81 Q HN 0.543 nan 8.270 nan 0.000 0.426 82 V N 5.075 124.752 119.914 -0.395 0.000 2.331 82 V HA 0.062 4.182 4.120 0.000 0.000 0.242 82 V C 0.356 176.368 176.094 -0.137 0.000 1.034 82 V CA 1.322 63.470 62.300 -0.254 0.000 1.027 82 V CB -0.507 31.049 31.823 -0.446 0.000 0.667 82 V HN 0.767 nan 8.190 nan 0.000 0.457 83 F N -1.837 117.955 119.950 -0.264 0.000 2.923 83 F HA 0.863 5.390 4.527 0.000 0.000 0.323 83 F C -0.381 175.271 175.800 -0.247 0.000 1.189 83 F CA -0.909 56.999 58.000 -0.153 0.000 0.930 83 F CB 1.289 40.292 39.000 0.005 0.000 1.414 83 F HN 0.026 nan 8.300 nan 0.000 0.496 84 G N 0.669 109.654 108.800 0.308 0.000 2.617 84 G HA2 0.587 4.547 3.960 0.000 0.000 0.305 84 G HA3 0.587 4.547 3.960 0.000 0.000 0.305 84 G C -2.160 172.879 174.900 0.232 0.000 1.436 84 G CA -0.647 44.494 45.100 0.068 0.000 1.036 84 G HN 1.272 nan 8.290 nan 0.000 0.589 85 F N 0.770 120.902 119.950 0.304 0.000 2.641 85 F HA 0.876 5.403 4.527 0.000 0.000 0.308 85 F C -2.758 173.277 175.800 0.393 0.000 1.105 85 F CA -2.812 55.345 58.000 0.263 0.000 0.964 85 F CB 1.725 40.790 39.000 0.108 0.000 1.294 85 F HN 0.391 nan 8.300 nan 0.000 0.442 86 P HA 0.206 nan 4.420 nan 0.000 0.276 86 P C -0.880 176.768 177.300 0.580 0.000 1.252 86 P CA -0.358 63.062 63.100 0.534 0.000 0.802 86 P CB 2.019 33.998 31.700 0.465 0.000 1.035 87 L N 2.119 123.578 121.223 0.393 0.000 2.404 87 L HA 0.163 4.503 4.340 0.000 0.000 0.277 87 L C -0.022 177.020 176.870 0.287 0.000 1.184 87 L CA 0.833 55.867 54.840 0.323 0.000 1.013 87 L CB -1.077 41.156 42.059 0.290 0.000 1.318 87 L HN 0.257 nan 8.230 nan 0.000 0.435 88 Q N 6.032 125.986 119.800 0.256 0.000 3.605 88 Q HA 0.234 4.574 4.340 0.000 0.000 0.222 88 Q C -1.909 174.135 176.000 0.073 0.000 0.915 88 Q CA -1.329 54.635 55.803 0.268 0.000 0.731 88 Q CB 1.275 30.268 28.738 0.426 0.000 1.423 88 Q HN 0.402 nan 8.270 nan 0.000 0.446 89 P HA -0.187 nan 4.420 nan 0.000 0.220 89 P C 0.872 178.089 177.300 -0.137 0.000 1.144 89 P CA 1.484 64.257 63.100 -0.546 0.000 0.800 89 P CB 0.378 31.571 31.700 -0.844 0.000 0.772 90 G N -2.829 105.945 108.800 -0.044 0.000 2.850 90 G HA2 -0.089 3.871 3.960 0.000 0.000 0.211 90 G HA3 -0.089 3.871 3.960 0.000 0.000 0.211 90 G C 1.249 176.288 174.900 0.233 0.000 1.124 90 G CA 0.040 45.202 45.100 0.104 0.000 0.769 90 G HN 0.195 nan 8.290 nan 0.000 0.535 91 Y N 1.122 121.516 120.300 0.157 0.000 2.353 91 Y HA 0.417 4.967 4.550 0.000 0.000 0.294 91 Y C 1.662 177.681 175.900 0.199 0.000 1.135 91 Y CA 0.280 58.490 58.100 0.182 0.000 1.176 91 Y CB 0.047 38.618 38.460 0.184 0.000 1.124 91 Y HN 0.074 nan 8.280 nan 0.000 0.537 92 S N 0.578 116.458 115.700 0.300 0.000 2.552 92 S HA -0.034 4.436 4.470 0.000 0.000 0.289 92 S C 1.505 176.128 174.600 0.038 0.000 1.304 92 S CA 0.347 58.674 58.200 0.211 0.000 1.063 92 S CB 0.425 63.855 63.200 0.385 0.000 0.848 92 S HN 0.591 nan 8.310 nan 0.000 0.499 93 S N 4.049 119.717 115.700 -0.053 0.000 2.465 93 S HA -0.113 4.357 4.470 0.000 0.000 0.241 93 S C 1.606 176.104 174.600 -0.169 0.000 1.000 93 S CA 1.384 59.517 58.200 -0.112 0.000 0.964 93 S CB -0.610 62.527 63.200 -0.106 0.000 0.763 93 S HN 0.570 nan 8.310 nan 0.000 0.512 94 V N 0.379 120.155 119.914 -0.231 0.000 2.255 94 V HA -0.016 4.104 4.120 0.000 0.000 0.243 94 V C 2.156 177.967 176.094 -0.472 0.000 1.038 94 V CA 1.670 63.675 62.300 -0.491 0.000 1.008 94 V CB -1.101 30.193 31.823 -0.882 0.000 0.645 94 V HN 0.489 nan 8.190 nan 0.000 0.449 95 F N 1.381 121.229 119.950 -0.169 0.000 2.416 95 F HA -0.022 4.505 4.527 0.000 0.000 0.296 95 F C 2.741 178.492 175.800 -0.082 0.000 1.099 95 F CA 0.909 58.829 58.000 -0.132 0.000 1.427 95 F CB -0.940 38.003 39.000 -0.094 0.000 1.079 95 F HN 0.212 nan 8.300 nan 0.000 0.536 96 S N 0.311 116.085 115.700 0.123 0.000 2.420 96 S HA -0.191 4.279 4.470 0.000 0.000 0.237 96 S C 1.799 176.403 174.600 0.006 0.000 1.023 96 S CA 1.051 59.325 58.200 0.123 0.000 0.991 96 S CB -0.290 63.000 63.200 0.150 0.000 0.792 96 S HN 0.233 nan 8.310 nan 0.000 0.488 97 R N 1.408 121.840 120.500 -0.114 0.000 2.468 97 R HA 0.350 4.690 4.340 0.000 0.000 0.280 97 R C 0.163 176.418 176.300 -0.075 0.000 0.963 97 R CA 0.088 56.080 56.100 -0.181 0.000 1.083 97 R CB -0.550 29.591 30.300 -0.266 0.000 1.200 97 R HN 0.430 nan 8.270 nan 0.000 0.541 98 T N 1.033 115.575 114.554 -0.019 0.000 2.754 98 T HA 0.052 4.402 4.350 0.000 0.000 0.286 98 T C 1.576 176.282 174.700 0.009 0.000 0.997 98 T CA -0.513 61.589 62.100 0.002 0.000 0.982 98 T CB 0.888 69.779 68.868 0.038 0.000 1.027 98 T HN -0.132 nan 8.240 nan 0.000 0.529 99 L N 0.528 121.751 121.223 -0.001 0.000 2.046 99 L HA 0.040 4.380 4.340 0.000 0.000 0.208 99 L C 2.199 179.064 176.870 -0.008 0.000 1.077 99 L CA 1.362 56.202 54.840 -0.001 0.000 0.747 99 L CB -1.171 40.876 42.059 -0.020 0.000 0.896 99 L HN 0.599 nan 8.230 nan 0.000 0.432 100 L N -0.825 120.368 121.223 -0.050 0.000 2.056 100 L HA -0.000 4.340 4.340 0.000 0.000 0.207 100 L C 2.263 179.105 176.870 -0.048 0.000 1.078 100 L CA 1.960 56.728 54.840 -0.119 0.000 0.749 100 L CB -1.095 40.828 42.059 -0.226 0.000 0.901 100 L HN 0.243 nan 8.230 nan 0.000 0.433 101 G N -1.454 107.353 108.800 0.012 0.000 2.448 101 G HA2 -0.164 3.796 3.960 0.000 0.000 0.218 101 G HA3 -0.164 3.796 3.960 0.000 0.000 0.218 101 G C 1.424 176.424 174.900 0.166 0.000 1.135 101 G CA 0.409 45.557 45.100 0.079 0.000 0.784 101 G HN 0.397 nan 8.290 nan 0.000 0.543 102 E N 0.230 120.526 120.200 0.160 0.000 2.112 102 E HA 0.032 4.382 4.350 0.000 0.000 0.190 102 E C 2.530 179.306 176.600 0.294 0.000 0.979 102 E CA 0.299 56.840 56.400 0.235 0.000 0.814 102 E CB 0.027 29.833 29.700 0.177 0.000 0.762 102 E HN 0.493 nan 8.360 nan 0.000 0.460 103 I N 0.480 121.203 120.570 0.255 0.000 2.333 103 I HA -0.216 3.954 4.170 0.000 0.000 0.246 103 I C 2.207 178.566 176.117 0.404 0.000 1.106 103 I CA 0.426 61.927 61.300 0.334 0.000 1.411 103 I CB -0.038 38.071 38.000 0.182 0.000 1.082 103 I HN 0.034 nan 8.210 nan 0.000 0.420 104 L N 0.615 121.994 121.223 0.260 0.000 2.275 104 L HA -0.142 4.198 4.340 0.000 0.000 0.215 104 L C 1.941 178.965 176.870 0.256 0.000 1.119 104 L CA 1.518 56.517 54.840 0.264 0.000 0.790 104 L CB -0.731 41.394 42.059 0.109 0.000 0.919 104 L HN 0.253 nan 8.230 nan 0.000 0.443 105 N N -1.792 117.006 118.700 0.165 0.000 2.521 105 N HA -0.097 4.643 4.740 0.000 0.000 0.188 105 N C 0.720 176.127 175.510 -0.171 0.000 1.146 105 N CA 0.520 53.545 53.050 -0.041 0.000 0.893 105 N CB 0.230 38.596 38.487 -0.202 0.000 0.975 105 N HN 0.374 nan 8.380 nan 0.000 0.451 106 Y N -0.988 119.345 120.300 0.055 0.000 2.458 106 Y HA 0.196 4.746 4.550 0.000 0.000 0.256 106 Y C -0.259 175.411 175.900 -0.384 0.000 1.159 106 Y CA -0.018 58.000 58.100 -0.137 0.000 1.261 106 Y CB 0.304 38.683 38.460 -0.135 0.000 1.119 106 Y HN -0.082 nan 8.280 nan 0.000 0.524 107 Y N -1.755 118.640 120.300 0.158 0.000 2.536 107 Y HA 0.289 4.839 4.550 0.000 0.000 0.347 107 Y C 1.307 177.254 175.900 0.078 0.000 1.000 107 Y CA -0.863 57.304 58.100 0.112 0.000 1.051 107 Y CB 1.690 40.241 38.460 0.152 0.000 1.259 107 Y HN -0.270 nan 8.280 nan 0.000 0.468 108 T N -1.163 113.465 114.554 0.122 0.000 3.010 108 T HA 0.078 4.428 4.350 0.000 0.000 0.252 108 T C -0.095 174.665 174.700 0.099 0.000 1.047 108 T CA 0.783 62.892 62.100 0.015 0.000 1.140 108 T CB -0.144 68.589 68.868 -0.225 0.000 0.885 108 T HN 0.544 nan 8.240 nan 0.000 0.464 109 H N -0.397 118.821 119.070 0.247 0.000 2.710 109 H HA 0.584 5.140 4.556 0.000 0.000 0.361 109 H C -0.826 174.698 175.328 0.327 0.000 1.175 109 H CA -1.394 54.761 56.048 0.179 0.000 1.206 109 H CB 1.620 31.329 29.762 -0.089 0.000 1.750 109 H HN 0.335 nan 8.280 nan 0.000 0.553 110 W N 0.392 121.850 121.300 0.263 0.000 3.248 110 W HA 0.599 5.259 4.660 0.000 0.000 0.311 110 W C -1.974 174.396 176.519 -0.247 0.000 1.258 110 W CA -0.958 56.398 57.345 0.018 0.000 1.191 110 W CB 1.593 31.075 29.460 0.037 0.000 1.389 110 W HN 0.624 nan 8.180 nan 0.000 0.561 111 S N 1.507 116.782 115.700 -0.709 0.000 2.535 111 S HA 0.822 5.292 4.470 0.000 0.000 0.272 111 S C -0.510 173.208 174.600 -1.469 0.000 1.149 111 S CA 0.558 57.747 58.200 -1.684 0.000 0.888 111 S CB 1.181 63.358 63.200 -1.705 0.000 1.110 111 S HN 2.085 nan 8.310 nan 0.000 0.463 112 G N 2.017 109.962 108.800 -1.424 0.000 2.369 112 G HA2 0.319 4.279 3.960 0.000 0.000 0.295 112 G HA3 0.319 4.279 3.960 0.000 0.000 0.295 112 G C -1.137 173.841 174.900 0.129 0.000 1.298 112 G CA -0.267 44.507 45.100 -0.542 0.000 0.940 112 G HN 1.096 nan 8.290 nan 0.000 0.536 113 S N -0.932 114.919 115.700 0.252 0.000 2.651 113 S HA 0.859 5.329 4.470 0.000 0.000 0.291 113 S C -0.075 174.710 174.600 0.308 0.000 1.141 113 S CA -0.510 57.852 58.200 0.270 0.000 1.027 113 S CB 1.395 64.685 63.200 0.149 0.000 1.043 113 S HN 0.645 nan 8.310 nan 0.000 0.530 114 I N 1.244 121.917 120.570 0.171 0.000 2.647 114 I HA 0.397 4.567 4.170 0.000 0.000 0.295 114 I C -0.759 175.372 176.117 0.023 0.000 1.078 114 I CA -0.727 60.612 61.300 0.065 0.000 1.048 114 I CB 2.207 40.216 38.000 0.015 0.000 1.239 114 I HN 0.353 nan 8.210 nan 0.000 0.421 115 K N 6.091 126.482 120.400 -0.014 0.000 2.235 115 K HA 0.614 4.934 4.320 0.000 0.000 0.266 115 K C -1.144 175.429 176.600 -0.046 0.000 0.980 115 K CA -0.472 55.802 56.287 -0.022 0.000 0.849 115 K CB 1.759 34.236 32.500 -0.039 0.000 1.098 115 K HN 0.438 nan 8.250 nan 0.000 0.445 116 L N 3.640 124.819 121.223 -0.074 0.000 2.335 116 L HA 0.234 4.574 4.340 0.000 0.000 0.268 116 L C -0.453 176.125 176.870 -0.487 0.000 1.037 116 L CA -0.573 54.119 54.840 -0.246 0.000 0.895 116 L CB 1.216 43.184 42.059 -0.152 0.000 1.266 116 L HN 0.618 nan 8.230 nan 0.000 0.439 117 T N 2.358 116.716 114.554 -0.326 0.000 2.737 117 T HA 0.369 4.719 4.350 0.000 0.000 0.296 117 T C -0.281 174.240 174.700 -0.297 0.000 0.922 117 T CA -0.015 61.956 62.100 -0.215 0.000 1.079 117 T CB -0.021 68.839 68.868 -0.013 0.000 0.892 117 T HN 0.033 nan 8.240 nan 0.000 0.514 118 F N 3.005 122.891 119.950 -0.108 0.000 2.415 118 F HA 0.508 5.035 4.527 0.000 0.000 0.348 118 F C 0.382 176.124 175.800 -0.097 0.000 1.119 118 F CA -1.179 56.728 58.000 -0.153 0.000 1.069 118 F CB 1.321 40.119 39.000 -0.338 0.000 1.124 118 F HN 0.350 nan 8.300 nan 0.000 0.472 119 M N 5.023 124.826 119.600 0.337 0.000 2.167 119 M HA 0.407 4.887 4.480 0.000 0.000 0.333 119 M C -1.523 175.110 176.300 0.556 0.000 1.030 119 M CA -0.801 54.755 55.300 0.427 0.000 0.963 119 M CB 0.959 33.804 32.600 0.409 0.000 1.589 119 M HN 0.530 nan 8.290 nan 0.000 0.431 120 F N 5.614 125.885 119.950 0.536 0.000 2.444 120 F HA 0.310 4.838 4.527 0.000 0.000 0.360 120 F C -0.428 175.521 175.800 0.248 0.000 1.106 120 F CA -0.345 57.889 58.000 0.389 0.000 1.170 120 F CB 0.478 39.674 39.000 0.327 0.000 1.113 120 F HN 0.600 nan 8.300 nan 0.000 0.521 121 C N 6.051 125.191 119.300 -0.267 0.000 2.438 121 C HA 0.529 4.989 4.460 0.000 0.000 0.366 121 C C 1.169 175.908 174.990 -0.419 0.000 1.390 121 C CA -0.493 58.395 59.018 -0.216 0.000 1.725 121 C CB -1.782 25.940 27.740 -0.030 0.000 2.664 121 C HN 0.997 nan 8.230 nan 0.000 0.578 122 G N 0.920 109.228 108.800 -0.820 0.000 2.702 122 G HA2 0.577 4.538 3.960 0.000 0.000 0.254 122 G HA3 0.577 4.538 3.960 0.000 0.000 0.254 122 G C -0.032 174.789 174.900 -0.133 0.000 1.380 122 G CA -0.130 44.640 45.100 -0.550 0.000 1.042 122 G HN 0.527 nan 8.290 nan 0.000 0.557 123 S N -1.090 114.614 115.700 0.006 0.000 2.632 123 S HA 0.466 4.936 4.470 0.000 0.000 0.267 123 S C 1.330 176.002 174.600 0.121 0.000 1.276 123 S CA 0.153 58.388 58.200 0.059 0.000 0.998 123 S CB 1.562 64.796 63.200 0.057 0.000 0.953 123 S HN 1.187 nan 8.310 nan 0.000 0.547 124 A N 0.921 123.799 122.820 0.098 0.000 2.172 124 A HA 0.060 4.380 4.320 0.000 0.000 0.216 124 A C 1.645 179.290 177.584 0.103 0.000 1.154 124 A CA 0.699 52.803 52.037 0.110 0.000 0.701 124 A CB -0.624 18.424 19.000 0.081 0.000 0.789 124 A HN 0.743 nan 8.150 nan 0.000 0.465 125 M N -0.687 118.969 119.600 0.093 0.000 2.441 125 M HA 0.262 4.742 4.480 0.000 0.000 0.244 125 M C 0.916 177.265 176.300 0.081 0.000 1.122 125 M CA 0.091 55.435 55.300 0.073 0.000 1.041 125 M CB -0.927 31.705 32.600 0.053 0.000 1.438 125 M HN 0.358 nan 8.290 nan 0.000 0.484 126 A N 1.277 124.181 122.820 0.139 0.000 2.327 126 A HA 0.580 4.900 4.320 0.000 0.000 0.283 126 A C 0.486 178.110 177.584 0.066 0.000 1.127 126 A CA -0.165 51.965 52.037 0.154 0.000 0.810 126 A CB 0.284 19.475 19.000 0.318 0.000 1.066 126 A HN 0.407 nan 8.150 nan 0.000 0.492 127 T N -0.690 113.836 114.554 -0.047 0.000 2.807 127 T HA 0.934 5.284 4.350 0.000 0.000 0.277 127 T C 0.131 174.642 174.700 -0.315 0.000 1.006 127 T CA -0.363 61.631 62.100 -0.176 0.000 1.006 127 T CB 1.735 70.529 68.868 -0.122 0.000 1.274 127 T HN 2.248 nan 8.240 nan 0.000 0.569 128 G N 0.004 108.562 108.800 -0.403 0.000 2.329 128 G HA2 0.417 4.377 3.960 0.000 0.000 0.308 128 G HA3 0.417 4.377 3.960 0.000 0.000 0.308 128 G C -2.166 172.300 174.900 -0.724 0.000 1.587 128 G CA -1.114 43.643 45.100 -0.572 0.000 0.978 128 G HN 0.701 nan 8.290 nan 0.000 0.685 129 K N -0.209 119.720 120.400 -0.785 0.000 2.371 129 K HA 0.778 5.098 4.320 0.000 0.000 0.251 129 K C -1.443 174.651 176.600 -0.843 0.000 0.934 129 K CA -0.684 55.239 56.287 -0.606 0.000 0.798 129 K CB 2.126 34.456 32.500 -0.283 0.000 1.204 129 K HN 0.298 nan 8.250 nan 0.000 0.427 130 F N 1.422 121.280 119.950 -0.154 0.000 2.576 130 F HA 0.410 4.937 4.527 0.000 0.000 0.313 130 F C -0.689 175.155 175.800 0.074 0.000 1.078 130 F CA -1.018 56.928 58.000 -0.090 0.000 0.921 130 F CB 1.348 40.267 39.000 -0.134 0.000 1.232 130 F HN 0.215 nan 8.300 nan 0.000 0.459 131 L N 4.421 125.806 121.223 0.271 0.000 2.272 131 L HA 0.522 4.862 4.340 0.000 0.000 0.284 131 L C -1.187 175.846 176.870 0.271 0.000 1.045 131 L CA -0.096 54.903 54.840 0.266 0.000 0.842 131 L CB 0.118 42.300 42.059 0.204 0.000 1.224 131 L HN 0.462 nan 8.230 nan 0.000 0.430 132 L N 5.737 127.121 121.223 0.269 0.000 2.260 132 L HA 0.745 5.085 4.340 0.000 0.000 0.289 132 L C 0.198 177.246 176.870 0.297 0.000 1.057 132 L CA -0.234 54.731 54.840 0.209 0.000 0.811 132 L CB 0.820 43.034 42.059 0.257 0.000 1.184 132 L HN 0.731 nan 8.230 nan 0.000 0.429 133 A N 3.481 126.470 122.820 0.282 0.000 2.435 133 A HA 0.670 4.990 4.320 0.000 0.000 0.304 133 A C -1.824 175.970 177.584 0.350 0.000 1.064 133 A CA -0.463 51.775 52.037 0.335 0.000 0.727 133 A CB 1.535 20.725 19.000 0.316 0.000 1.284 133 A HN 0.564 nan 8.150 nan 0.000 0.415 134 Y N 1.517 121.946 120.300 0.214 0.000 2.326 134 Y HA 0.643 5.193 4.550 0.000 0.000 0.331 134 Y C -0.632 175.368 175.900 0.166 0.000 0.962 134 Y CA -0.863 57.348 58.100 0.185 0.000 1.167 134 Y CB 1.860 40.418 38.460 0.164 0.000 1.148 134 Y HN 0.460 nan 8.280 nan 0.000 0.463 135 S N 9.245 124.779 115.700 -0.276 0.000 2.474 135 S HA 0.460 4.930 4.470 0.000 0.000 0.321 135 S C -2.653 171.622 174.600 -0.542 0.000 1.080 135 S CA -1.308 56.724 58.200 -0.280 0.000 1.106 135 S CB 1.286 64.528 63.200 0.069 0.000 0.984 135 S HN 0.552 nan 8.310 nan 0.000 0.464 136 P HA 0.171 nan 4.420 nan 0.000 0.270 136 P C -2.305 174.829 177.300 -0.277 0.000 1.227 136 P CA -0.940 61.862 63.100 -0.497 0.000 0.788 136 P CB -0.182 31.331 31.700 -0.312 0.000 0.926 137 P HA 0.176 nan 4.420 nan 0.000 0.274 137 P C 0.437 177.714 177.300 -0.039 0.000 1.256 137 P CA 0.238 63.246 63.100 -0.153 0.000 0.795 137 P CB 0.731 32.312 31.700 -0.199 0.000 1.038 138 G N -0.662 108.164 108.800 0.044 0.000 3.898 138 G HA2 0.141 4.101 3.960 0.000 0.000 0.196 138 G HA3 0.141 4.101 3.960 0.000 0.000 0.196 138 G C -0.323 174.611 174.900 0.057 0.000 1.322 138 G CA 0.306 45.420 45.100 0.024 0.000 0.942 138 G HN 0.854 nan 8.290 nan 0.000 0.400 139 A N 0.576 123.449 122.820 0.088 0.000 2.386 139 A HA 0.867 5.187 4.320 0.000 0.000 0.311 139 A C 0.905 178.561 177.584 0.120 0.000 1.068 139 A CA 0.760 52.840 52.037 0.071 0.000 0.743 139 A CB 1.092 20.114 19.000 0.036 0.000 1.258 139 A HN 1.880 nan 8.150 nan 0.000 0.429 140 G N 0.374 109.202 108.800 0.047 0.000 2.883 140 G HA2 0.473 4.433 3.960 0.000 0.000 0.309 140 G HA3 0.473 4.433 3.960 0.000 0.000 0.309 140 G C 0.665 175.393 174.900 -0.287 0.000 1.278 140 G CA 0.277 45.329 45.100 -0.080 0.000 1.103 140 G HN 1.880 nan 8.290 nan 0.000 0.676 141 A N 0.629 122.996 122.820 -0.754 0.000 2.407 141 A HA 0.560 4.880 4.320 0.000 0.000 0.248 141 A C -1.479 175.984 177.584 -0.201 0.000 1.082 141 A CA -0.913 50.645 52.037 -0.798 0.000 0.785 141 A CB 0.098 18.558 19.000 -0.899 0.000 1.020 141 A HN 0.588 nan 8.150 nan 0.000 0.489 142 P HA 0.084 nan 4.420 nan 0.000 0.267 142 P C 0.467 177.879 177.300 0.188 0.000 1.205 142 P CA 0.279 63.421 63.100 0.069 0.000 0.765 142 P CB 0.713 32.490 31.700 0.129 0.000 0.828 143 T N -0.107 114.494 114.554 0.079 0.000 3.040 143 T HA 0.208 4.558 4.350 0.000 0.000 0.250 143 T C 0.464 175.227 174.700 0.105 0.000 1.058 143 T CA 0.111 62.306 62.100 0.158 0.000 0.988 143 T CB 0.155 69.054 68.868 0.051 0.000 0.993 143 T HN 0.339 nan 8.240 nan 0.000 0.519 144 K N 0.135 120.384 120.400 -0.252 0.000 2.482 144 K HA 0.531 4.851 4.320 0.000 0.000 0.257 144 K C 0.435 176.315 176.600 -1.201 0.000 0.969 144 K CA -1.074 54.904 56.287 -0.515 0.000 0.842 144 K CB 2.158 34.486 32.500 -0.286 0.000 1.359 144 K HN -0.241 nan 8.250 nan 0.000 0.441 145 R N 0.693 120.462 120.500 -1.219 0.000 2.148 145 R HA -0.066 4.274 4.340 0.000 0.000 0.227 145 R C 1.135 176.989 176.300 -0.743 0.000 1.103 145 R CA 1.168 56.470 56.100 -1.331 0.000 0.983 145 R CB -0.046 29.861 30.300 -0.655 0.000 0.874 145 R HN 0.439 nan 8.270 nan 0.000 0.451 146 V N 0.805 120.423 119.914 -0.492 0.000 3.141 146 V HA -0.123 3.997 4.120 0.000 0.000 0.265 146 V C 1.036 176.966 176.094 -0.273 0.000 1.126 146 V CA 1.426 63.540 62.300 -0.310 0.000 1.141 146 V CB -0.211 31.485 31.823 -0.212 0.000 0.743 146 V HN 0.262 nan 8.190 nan 0.000 0.492 147 D N 0.390 120.594 120.400 -0.328 0.000 2.379 147 D HA 0.168 4.808 4.640 0.000 0.000 0.218 147 D C 2.232 178.417 176.300 -0.192 0.000 1.006 147 D CA 1.181 55.055 54.000 -0.210 0.000 0.893 147 D CB 0.109 40.811 40.800 -0.164 0.000 1.019 147 D HN 0.379 nan 8.370 nan 0.000 0.503 148 A N 0.874 123.503 122.820 -0.318 0.000 2.015 148 A HA -0.148 4.172 4.320 0.000 0.000 0.219 148 A C 2.042 179.515 177.584 -0.185 0.000 1.163 148 A CA 1.059 52.996 52.037 -0.167 0.000 0.646 148 A CB -0.384 18.481 19.000 -0.224 0.000 0.806 148 A HN 0.080 nan 8.150 nan 0.000 0.448 149 M N 0.241 119.653 119.600 -0.313 0.000 2.471 149 M HA -0.225 4.255 4.480 0.000 0.000 0.260 149 M C 1.804 178.015 176.300 -0.147 0.000 1.065 149 M CA 1.999 57.096 55.300 -0.338 0.000 1.075 149 M CB -0.990 31.467 32.600 -0.239 0.000 1.258 149 M HN 0.374 nan 8.290 nan 0.000 0.457 150 L N -0.706 120.479 121.223 -0.063 0.000 2.447 150 L HA -0.031 4.309 4.340 0.000 0.000 0.225 150 L C 1.597 178.504 176.870 0.061 0.000 1.148 150 L CA 0.473 55.320 54.840 0.011 0.000 0.808 150 L CB -1.883 40.164 42.059 -0.019 0.000 0.928 150 L HN 0.460 nan 8.230 nan 0.000 0.448 151 G N -0.794 108.052 108.800 0.077 0.000 2.489 151 G HA2 0.201 4.161 3.960 0.000 0.000 0.271 151 G HA3 0.201 4.161 3.960 0.000 0.000 0.271 151 G C -0.336 174.686 174.900 0.203 0.000 1.427 151 G CA -0.368 44.791 45.100 0.098 0.000 1.057 151 G HN 0.006 nan 8.290 nan 0.000 0.532 152 T N 1.178 115.843 114.554 0.186 0.000 2.794 152 T HA 0.385 4.735 4.350 0.000 0.000 0.304 152 T C -0.114 174.756 174.700 0.283 0.000 0.973 152 T CA -0.220 62.003 62.100 0.205 0.000 0.972 152 T CB -0.240 68.781 68.868 0.256 0.000 0.952 152 T HN 0.621 nan 8.240 nan 0.000 0.509 153 H N 0.595 119.748 119.070 0.139 0.000 2.824 153 H HA 0.832 5.388 4.556 0.000 0.000 0.345 153 H C -1.402 174.015 175.328 0.149 0.000 1.252 153 H CA -1.388 54.755 56.048 0.157 0.000 1.246 153 H CB 1.197 31.041 29.762 0.136 0.000 1.908 153 H HN 0.235 nan 8.280 nan 0.000 0.601 154 V N 1.504 121.583 119.914 0.276 0.000 2.610 154 V HA 0.112 4.232 4.120 0.000 0.000 0.298 154 V C -0.354 175.917 176.094 0.296 0.000 1.067 154 V CA -0.882 61.537 62.300 0.198 0.000 0.894 154 V CB 1.781 33.716 31.823 0.186 0.000 1.015 154 V HN 0.598 nan 8.190 nan 0.000 0.432 155 V N 4.597 124.677 119.914 0.276 0.000 2.432 155 V HA 0.268 4.388 4.120 0.000 0.000 0.271 155 V C -0.432 175.853 176.094 0.319 0.000 1.046 155 V CA -0.231 62.235 62.300 0.277 0.000 0.945 155 V CB 1.090 33.035 31.823 0.204 0.000 0.992 155 V HN 0.872 nan 8.190 nan 0.000 0.471 156 W N 6.398 127.779 121.300 0.135 0.000 2.316 156 W HA 0.502 5.162 4.660 0.000 0.000 0.308 156 W C -0.448 176.118 176.519 0.079 0.000 1.106 156 W CA -1.536 55.891 57.345 0.138 0.000 1.262 156 W CB 0.993 30.576 29.460 0.204 0.000 1.233 156 W HN 0.588 nan 8.180 nan 0.000 0.447 157 D N 5.031 125.589 120.400 0.263 0.000 2.329 157 D HA 0.258 4.898 4.640 0.000 0.000 0.232 157 D C -0.839 175.406 176.300 -0.091 0.000 1.088 157 D CA -0.315 53.665 54.000 -0.032 0.000 0.835 157 D CB 1.444 42.265 40.800 0.035 0.000 1.078 157 D HN 0.079 nan 8.370 nan 0.000 0.495 158 V N 3.967 123.620 119.914 -0.435 0.000 2.521 158 V HA 0.627 4.747 4.120 0.000 0.000 0.286 158 V C 1.267 177.296 176.094 -0.108 0.000 1.034 158 V CA 0.565 62.640 62.300 -0.374 0.000 1.045 158 V CB 0.555 31.901 31.823 -0.795 0.000 0.974 158 V HN 0.735 nan 8.190 nan 0.000 0.480 159 G N 2.706 111.546 108.800 0.067 0.000 2.793 159 G HA2 0.374 4.334 3.960 0.000 0.000 0.248 159 G HA3 0.374 4.334 3.960 0.000 0.000 0.248 159 G C 0.036 175.019 174.900 0.138 0.000 1.198 159 G CA -0.266 44.884 45.100 0.082 0.000 0.865 159 G HN 0.501 nan 8.290 nan 0.000 0.534 160 L N 0.059 121.353 121.223 0.117 0.000 2.083 160 L HA 0.156 4.496 4.340 0.000 0.000 0.209 160 L C 1.027 177.983 176.870 0.143 0.000 1.083 160 L CA 1.585 56.495 54.840 0.117 0.000 0.752 160 L CB -0.438 41.673 42.059 0.086 0.000 0.899 160 L HN 0.301 nan 8.230 nan 0.000 0.433 161 Q N 0.041 119.936 119.800 0.159 0.000 2.452 161 Q HA 0.127 4.467 4.340 0.000 0.000 0.230 161 Q C 1.629 177.790 176.000 0.269 0.000 1.180 161 Q CA 0.630 56.536 55.803 0.173 0.000 0.914 161 Q CB 0.499 29.327 28.738 0.150 0.000 1.408 161 Q HN 0.553 nan 8.270 nan 0.000 0.520 162 S N 1.063 116.926 115.700 0.272 0.000 2.369 162 S HA -0.142 4.328 4.470 0.000 0.000 0.225 162 S C 0.889 175.799 174.600 0.516 0.000 1.043 162 S CA 1.056 59.490 58.200 0.390 0.000 1.074 162 S CB -0.115 63.270 63.200 0.309 0.000 0.962 162 S HN 0.447 nan 8.310 nan 0.000 0.433 163 S N 0.357 116.236 115.700 0.298 0.000 2.632 163 S HA 0.587 5.057 4.470 0.000 0.000 0.271 163 S C -0.273 174.264 174.600 -0.104 0.000 1.260 163 S CA -0.621 57.649 58.200 0.117 0.000 1.010 163 S CB 1.304 64.552 63.200 0.080 0.000 0.965 163 S HN 0.714 nan 8.310 nan 0.000 0.534 164 C N 2.173 121.192 119.300 -0.469 0.000 2.608 164 C HA 0.591 5.051 4.460 0.000 0.000 0.325 164 C C -0.951 173.875 174.990 -0.274 0.000 1.147 164 C CA -0.494 58.227 59.018 -0.495 0.000 1.359 164 C CB 0.145 27.204 27.740 -1.135 0.000 1.912 164 C HN 0.697 nan 8.230 nan 0.000 0.466 165 V N 6.946 126.791 119.914 -0.115 0.000 2.334 165 V HA 0.305 4.425 4.120 0.000 0.000 0.267 165 V C 0.078 176.190 176.094 0.030 0.000 1.040 165 V CA -0.316 61.951 62.300 -0.054 0.000 0.866 165 V CB 0.907 32.705 31.823 -0.042 0.000 1.019 165 V HN 0.737 nan 8.190 nan 0.000 0.468 166 L N 6.650 127.935 121.223 0.103 0.000 2.283 166 L HA 0.465 4.805 4.340 0.000 0.000 0.287 166 L C -0.122 176.818 176.870 0.116 0.000 1.073 166 L CA 0.353 55.304 54.840 0.186 0.000 0.822 166 L CB 0.642 42.927 42.059 0.376 0.000 1.186 166 L HN 0.755 nan 8.230 nan 0.000 0.436 167 C N 7.041 126.395 119.300 0.090 0.000 2.285 167 C HA 0.518 4.978 4.460 0.000 0.000 0.335 167 C C 0.328 175.351 174.990 0.055 0.000 1.267 167 C CA -0.933 58.121 59.018 0.059 0.000 1.762 167 C CB -0.798 26.969 27.740 0.045 0.000 2.365 167 C HN 0.798 nan 8.230 nan 0.000 0.527 168 I N 9.790 130.364 120.570 0.006 0.000 2.312 168 I HA 0.287 4.457 4.170 0.000 0.000 0.291 168 I C -1.538 174.536 176.117 -0.073 0.000 1.031 168 I CA -1.284 59.932 61.300 -0.140 0.000 1.293 168 I CB 1.153 38.983 38.000 -0.283 0.000 1.403 168 I HN 0.573 nan 8.210 nan 0.000 0.484 169 P HA -0.049 nan 4.420 nan 0.000 0.277 169 P C -0.992 176.381 177.300 0.122 0.000 1.271 169 P CA -0.529 62.617 63.100 0.076 0.000 0.795 169 P CB 0.941 32.701 31.700 0.100 0.000 1.101 170 W N 3.042 124.312 121.300 -0.051 0.000 2.367 170 W HA 0.442 5.102 4.660 0.000 0.000 0.329 170 W C -1.510 174.961 176.519 -0.079 0.000 1.066 170 W CA -0.557 56.729 57.345 -0.097 0.000 1.435 170 W CB 0.051 29.411 29.460 -0.167 0.000 1.296 170 W HN 0.168 nan 8.180 nan 0.000 0.401 171 I N 6.213 126.576 120.570 -0.346 0.000 2.405 171 I HA 0.151 4.321 4.170 0.000 0.000 0.280 171 I C -0.022 175.713 176.117 -0.636 0.000 1.027 171 I CA -0.122 60.977 61.300 -0.335 0.000 1.161 171 I CB 1.463 39.416 38.000 -0.079 0.000 1.300 171 I HN 0.169 nan 8.210 nan 0.000 0.463 172 S N 3.920 119.128 115.700 -0.821 0.000 2.564 172 S HA 0.256 4.726 4.470 0.000 0.000 0.274 172 S C 0.581 174.896 174.600 -0.474 0.000 1.124 172 S CA -0.637 57.071 58.200 -0.819 0.000 0.869 172 S CB 1.893 64.236 63.200 -1.429 0.000 1.105 172 S HN 0.675 nan 8.310 nan 0.000 0.472 173 Q N 1.646 121.223 119.800 -0.372 0.000 2.083 173 Q HA 0.012 4.352 4.340 0.000 0.000 0.198 173 Q C 0.701 176.603 176.000 -0.163 0.000 0.969 173 Q CA 1.367 57.026 55.803 -0.239 0.000 0.838 173 Q CB -1.139 27.451 28.738 -0.247 0.000 0.900 173 Q HN 0.739 nan 8.270 nan 0.000 0.436 174 T N -1.786 112.671 114.554 -0.160 0.000 2.881 174 T HA 0.251 4.601 4.350 0.000 0.000 0.278 174 T C 0.913 175.639 174.700 0.044 0.000 0.982 174 T CA -0.585 61.510 62.100 -0.008 0.000 0.989 174 T CB 1.002 69.889 68.868 0.031 0.000 1.058 174 T HN 0.170 nan 8.240 nan 0.000 0.529 175 H N -0.298 118.796 119.070 0.041 0.000 2.395 175 H HA 0.077 4.633 4.556 0.000 0.000 0.299 175 H C -0.059 175.075 175.328 -0.324 0.000 1.070 175 H CA 1.356 57.360 56.048 -0.072 0.000 1.356 175 H CB 0.154 29.848 29.762 -0.113 0.000 1.401 175 H HN 0.546 nan 8.280 nan 0.000 0.524 176 Y N -0.731 119.592 120.300 0.038 0.000 2.693 176 Y HA 0.494 5.044 4.550 0.000 0.000 0.331 176 Y C 0.270 176.093 175.900 -0.128 0.000 1.092 176 Y CA -0.913 57.088 58.100 -0.165 0.000 1.131 176 Y CB 1.599 39.871 38.460 -0.313 0.000 1.318 176 Y HN -0.248 nan 8.280 nan 0.000 0.510 177 R N -0.595 119.826 120.500 -0.132 0.000 2.774 177 R HA 0.429 4.769 4.340 0.000 0.000 0.272 177 R C -1.925 174.329 176.300 -0.077 0.000 1.000 177 R CA -1.090 54.879 56.100 -0.218 0.000 0.906 177 R CB 1.761 31.816 30.300 -0.408 0.000 1.227 177 R HN 0.529 nan 8.270 nan 0.000 0.468 178 Y N 0.233 120.673 120.300 0.234 0.000 2.309 178 Y HA 0.022 4.572 4.550 0.000 0.000 0.327 178 Y C 1.263 177.452 175.900 0.482 0.000 1.172 178 Y CA 0.060 58.366 58.100 0.342 0.000 1.280 178 Y CB 1.260 39.867 38.460 0.245 0.000 1.234 178 Y HN 0.339 nan 8.280 nan 0.000 0.512 179 V N 2.726 123.036 119.914 0.661 0.000 2.453 179 V HA -0.009 4.111 4.120 0.000 0.000 0.247 179 V C 1.069 177.413 176.094 0.416 0.000 1.048 179 V CA 1.315 63.956 62.300 0.569 0.000 1.049 179 V CB -0.566 31.497 31.823 0.400 0.000 0.672 179 V HN 0.837 nan 8.190 nan 0.000 0.457 180 A N 0.414 123.437 122.820 0.338 0.000 2.296 180 A HA 0.569 4.889 4.320 0.000 0.000 0.264 180 A C 0.592 178.234 177.584 0.097 0.000 1.097 180 A CA 0.361 52.529 52.037 0.217 0.000 0.811 180 A CB 0.262 19.328 19.000 0.111 0.000 1.072 180 A HN 0.796 nan 8.150 nan 0.000 0.495 181 S N 0.062 115.609 115.700 -0.255 0.000 2.601 181 S HA 0.536 5.006 4.470 0.000 0.000 0.271 181 S C -0.724 173.812 174.600 -0.108 0.000 1.305 181 S CA -0.209 57.816 58.200 -0.292 0.000 1.022 181 S CB 1.087 63.837 63.200 -0.751 0.000 0.940 181 S HN 0.766 nan 8.310 nan 0.000 0.525 182 D N -0.156 120.250 120.400 0.009 0.000 2.812 182 D HA 0.161 4.801 4.640 0.000 0.000 0.210 182 D C 0.005 176.371 176.300 0.109 0.000 1.260 182 D CA -0.390 53.649 54.000 0.066 0.000 0.817 182 D CB 1.903 42.797 40.800 0.156 0.000 1.694 182 D HN 0.657 nan 8.370 nan 0.000 0.530 183 E N 2.294 122.552 120.200 0.096 0.000 2.418 183 E HA -0.115 4.235 4.350 0.000 0.000 0.197 183 E C 1.081 177.744 176.600 0.105 0.000 1.026 183 E CA 0.777 57.230 56.400 0.088 0.000 0.862 183 E CB -0.045 29.701 29.700 0.077 0.000 0.799 183 E HN 0.522 nan 8.360 nan 0.000 0.518 184 Y N -0.019 120.315 120.300 0.056 0.000 2.184 184 Y HA -0.029 4.521 4.550 0.000 0.000 0.290 184 Y C 1.750 177.675 175.900 0.042 0.000 1.129 184 Y CA 1.660 59.792 58.100 0.053 0.000 1.144 184 Y CB -0.247 38.265 38.460 0.086 0.000 0.995 184 Y HN -0.064 nan 8.280 nan 0.000 0.513 185 T N 2.452 117.086 114.554 0.134 0.000 3.393 185 T HA 0.416 4.766 4.350 0.000 0.000 0.248 185 T C 0.108 174.810 174.700 0.004 0.000 0.992 185 T CA 0.198 62.328 62.100 0.050 0.000 0.929 185 T CB -1.426 67.618 68.868 0.293 0.000 1.065 185 T HN 0.463 nan 8.240 nan 0.000 0.597 186 A N -0.265 122.523 122.820 -0.052 0.000 2.498 186 A HA 0.546 4.866 4.320 0.000 0.000 0.239 186 A C 1.544 179.072 177.584 -0.093 0.000 1.068 186 A CA 0.138 52.149 52.037 -0.044 0.000 0.766 186 A CB 0.239 19.203 19.000 -0.060 0.000 1.003 186 A HN 0.525 nan 8.150 nan 0.000 0.497 187 G N 0.526 109.301 108.800 -0.042 0.000 2.641 187 G HA2 0.532 4.492 3.960 0.000 0.000 0.207 187 G HA3 0.532 4.492 3.960 0.000 0.000 0.207 187 G C 0.800 175.667 174.900 -0.054 0.000 1.137 187 G CA 0.801 45.894 45.100 -0.012 0.000 0.824 187 G HN 2.173 nan 8.290 nan 0.000 0.547 188 G N -1.273 107.335 108.800 -0.320 0.000 2.334 188 G HA2 0.339 4.299 3.960 0.000 0.000 0.315 188 G HA3 0.339 4.299 3.960 0.000 0.000 0.315 188 G C -1.481 172.975 174.900 -0.741 0.000 1.284 188 G CA -0.872 43.844 45.100 -0.640 0.000 0.985 188 G HN 0.494 nan 8.290 nan 0.000 0.504 189 F N -0.501 119.554 119.950 0.174 0.000 2.565 189 F HA 0.767 5.294 4.527 0.000 0.000 0.313 189 F C 0.277 176.210 175.800 0.222 0.000 1.091 189 F CA -0.971 57.145 58.000 0.192 0.000 0.915 189 F CB 2.127 41.194 39.000 0.111 0.000 1.208 189 F HN 0.405 nan 8.300 nan 0.000 0.453 190 I N 2.407 123.161 120.570 0.307 0.000 2.362 190 I HA 0.563 4.733 4.170 0.000 0.000 0.289 190 I C -0.363 175.705 176.117 -0.081 0.000 0.994 190 I CA -0.382 61.005 61.300 0.145 0.000 1.158 190 I CB 1.828 39.858 38.000 0.051 0.000 1.315 190 I HN 0.732 nan 8.210 nan 0.000 0.451 191 T N 1.602 116.121 114.554 -0.058 0.000 2.906 191 T HA 0.633 4.983 4.350 0.000 0.000 0.295 191 T C -0.930 173.353 174.700 -0.696 0.000 1.075 191 T CA -0.834 61.033 62.100 -0.389 0.000 1.005 191 T CB 1.991 70.750 68.868 -0.181 0.000 1.136 191 T HN 0.625 nan 8.240 nan 0.000 0.498 192 C N 1.908 120.403 119.300 -1.342 0.000 2.609 192 C HA 0.891 5.351 4.460 0.000 0.000 0.313 192 C C -1.933 172.383 174.990 -1.122 0.000 1.175 192 C CA -0.675 57.650 59.018 -1.155 0.000 1.434 192 C CB -0.093 26.617 27.740 -1.718 0.000 2.005 192 C HN 0.935 nan 8.230 nan 0.000 0.471 193 W N 2.839 124.013 121.300 -0.209 0.000 3.031 193 W HA 0.547 5.207 4.660 0.000 0.000 0.337 193 W C -1.124 175.398 176.519 0.006 0.000 1.187 193 W CA -0.710 56.596 57.345 -0.065 0.000 1.166 193 W CB 0.442 29.881 29.460 -0.035 0.000 1.437 193 W HN 0.542 nan 8.180 nan 0.000 0.551 194 Y N 1.823 122.283 120.300 0.267 0.000 2.377 194 Y HA 0.080 4.630 4.550 0.000 0.000 0.330 194 Y C 1.522 177.431 175.900 0.016 0.000 1.108 194 Y CA 0.244 58.399 58.100 0.092 0.000 1.308 194 Y CB 1.049 39.526 38.460 0.029 0.000 1.216 194 Y HN 0.490 nan 8.280 nan 0.000 0.518 195 Q N 1.229 121.026 119.800 -0.005 0.000 2.200 195 Q HA 0.116 4.456 4.340 0.000 0.000 0.197 195 Q C -0.298 175.672 176.000 -0.050 0.000 0.953 195 Q CA 1.070 56.860 55.803 -0.022 0.000 0.851 195 Q CB 0.669 29.372 28.738 -0.058 0.000 0.938 195 Q HN 0.691 nan 8.270 nan 0.000 0.488 196 T N 1.423 115.903 114.554 -0.123 0.000 3.066 196 T HA 0.193 4.543 4.350 0.000 0.000 0.318 196 T C -1.044 173.578 174.700 -0.131 0.000 0.979 196 T CA -0.720 61.312 62.100 -0.112 0.000 1.025 196 T CB 0.576 69.364 68.868 -0.134 0.000 1.002 196 T HN 0.442 nan 8.240 nan 0.000 0.453 197 N N 3.475 122.141 118.700 -0.058 0.000 2.028 197 N HA -0.135 4.605 4.740 0.000 0.000 0.277 197 N C -0.117 175.353 175.510 -0.067 0.000 1.212 197 N CA 0.273 53.297 53.050 -0.042 0.000 0.833 197 N CB 0.448 38.873 38.487 -0.104 0.000 1.058 197 N HN 0.539 nan 8.380 nan 0.000 0.475 198 I N 3.178 123.754 120.570 0.009 0.000 2.494 198 I HA -0.026 4.144 4.170 0.000 0.000 0.289 198 I C 0.044 176.152 176.117 -0.014 0.000 1.106 198 I CA -0.052 61.244 61.300 -0.006 0.000 1.369 198 I CB 0.429 38.515 38.000 0.143 0.000 1.410 198 I HN 0.242 nan 8.210 nan 0.000 0.523 199 V N 8.473 128.361 119.914 -0.044 0.000 2.370 199 V HA 0.358 4.478 4.120 0.000 0.000 0.279 199 V C 0.234 176.327 176.094 -0.002 0.000 1.029 199 V CA -0.429 61.854 62.300 -0.027 0.000 0.870 199 V CB 1.965 33.761 31.823 -0.044 0.000 0.984 199 V HN 0.405 nan 8.190 nan 0.000 0.451 200 V N 6.580 126.501 119.914 0.012 0.000 2.914 200 V HA 0.546 4.666 4.120 0.000 0.000 0.314 200 V C -2.049 174.054 176.094 0.015 0.000 1.084 200 V CA -1.470 60.846 62.300 0.026 0.000 0.963 200 V CB 2.074 33.921 31.823 0.040 0.000 1.025 200 V HN 0.768 nan 8.190 nan 0.000 0.432 201 P HA 0.515 nan 4.420 nan 0.000 0.289 201 P C -0.815 176.493 177.300 0.012 0.000 1.299 201 P CA -0.427 62.681 63.100 0.013 0.000 0.766 201 P CB 0.400 32.110 31.700 0.016 0.000 1.226 202 A N 0.054 122.880 122.820 0.010 0.000 2.340 202 A HA 0.402 4.722 4.320 0.000 0.000 0.268 202 A C 0.109 177.700 177.584 0.012 0.000 1.100 202 A CA 0.135 52.178 52.037 0.009 0.000 0.803 202 A CB -0.804 18.199 19.000 0.006 0.000 1.043 202 A HN 0.678 nan 8.150 nan 0.000 0.488 203 D N -1.814 118.593 120.400 0.012 0.000 3.006 203 D HA -0.129 4.511 4.640 0.000 0.000 0.205 203 D C 0.066 176.376 176.300 0.017 0.000 1.075 203 D CA 1.846 55.854 54.000 0.013 0.000 1.000 203 D CB -1.561 39.247 40.800 0.012 0.000 1.097 203 D HN 1.102 nan 8.370 nan 0.000 0.426 204 A N -0.131 122.701 122.820 0.020 0.000 2.350 204 A HA 0.693 5.013 4.320 0.000 0.000 0.324 204 A C 0.002 177.600 177.584 0.024 0.000 1.118 204 A CA -0.512 51.541 52.037 0.026 0.000 0.783 204 A CB 1.443 20.463 19.000 0.034 0.000 1.236 204 A HN -0.024 nan 8.150 nan 0.000 0.457 205 Q N 0.703 120.517 119.800 0.023 0.000 2.330 205 Q HA 0.227 4.567 4.340 0.000 0.000 0.279 205 Q C 1.136 177.149 176.000 0.021 0.000 1.024 205 Q CA 1.076 56.889 55.803 0.017 0.000 0.900 205 Q CB 0.765 29.509 28.738 0.011 0.000 1.221 205 Q HN 0.844 nan 8.270 nan 0.000 0.396 206 S N 0.305 116.014 115.700 0.015 0.000 2.548 206 S HA 0.107 4.577 4.470 0.000 0.000 0.215 206 S C 0.102 174.712 174.600 0.018 0.000 0.976 206 S CA 0.116 58.330 58.200 0.024 0.000 0.908 206 S CB 0.188 63.397 63.200 0.015 0.000 0.781 206 S HN 0.464 nan 8.310 nan 0.000 0.519 207 S N 0.803 116.489 115.700 -0.023 0.000 2.530 207 S HA 0.745 5.215 4.470 0.000 0.000 0.322 207 S C -0.078 174.404 174.600 -0.198 0.000 1.085 207 S CA -0.875 57.272 58.200 -0.088 0.000 1.096 207 S CB 0.491 63.632 63.200 -0.097 0.000 0.988 207 S HN 0.402 nan 8.310 nan 0.000 0.466 208 C N 1.946 121.096 119.300 -0.250 0.000 2.768 208 C HA 0.831 5.291 4.460 0.000 0.000 0.411 208 C C -0.928 173.642 174.990 -0.700 0.000 1.793 208 C CA -0.741 58.053 59.018 -0.374 0.000 1.747 208 C CB 0.051 27.606 27.740 -0.309 0.000 2.128 208 C HN 0.877 nan 8.230 nan 0.000 0.472 209 Y N -0.543 119.666 120.300 -0.153 0.000 2.562 209 Y HA 0.758 5.308 4.550 0.000 0.000 0.345 209 Y C -0.143 175.704 175.900 -0.088 0.000 1.045 209 Y CA -0.805 57.248 58.100 -0.079 0.000 1.028 209 Y CB 1.064 39.486 38.460 -0.063 0.000 1.297 209 Y HN 0.387 nan 8.280 nan 0.000 0.463 210 I N 2.752 123.442 120.570 0.200 0.000 2.785 210 I HA 0.542 4.712 4.170 0.000 0.000 0.302 210 I C -0.918 175.291 176.117 0.154 0.000 1.069 210 I CA -0.957 60.477 61.300 0.224 0.000 1.045 210 I CB 2.228 40.388 38.000 0.266 0.000 1.236 210 I HN 0.420 nan 8.210 nan 0.000 0.429 211 M N 4.013 123.675 119.600 0.102 0.000 2.464 211 M HA 0.398 4.878 4.480 0.000 0.000 0.308 211 M C -1.265 174.883 176.300 -0.254 0.000 1.127 211 M CA -0.520 54.695 55.300 -0.142 0.000 0.913 211 M CB 2.413 34.834 32.600 -0.298 0.000 1.689 211 M HN 0.589 nan 8.290 nan 0.000 0.445 212 C N 3.135 122.192 119.300 -0.404 0.000 2.411 212 C HA 0.833 5.293 4.460 0.000 0.000 0.330 212 C C -1.291 173.301 174.990 -0.664 0.000 1.224 212 C CA -0.421 58.322 59.018 -0.458 0.000 1.770 212 C CB 0.324 27.905 27.740 -0.264 0.000 2.297 212 C HN 0.749 nan 8.230 nan 0.000 0.507 213 F N 3.999 123.790 119.950 -0.266 0.000 2.520 213 F HA 0.643 5.170 4.527 0.000 0.000 0.322 213 F C 0.040 175.731 175.800 -0.180 0.000 1.103 213 F CA -0.723 57.163 58.000 -0.190 0.000 0.926 213 F CB 1.916 40.817 39.000 -0.165 0.000 1.154 213 F HN 0.291 nan 8.300 nan 0.000 0.453 214 V N 2.551 122.504 119.914 0.065 0.000 2.448 214 V HA 0.701 4.821 4.120 0.000 0.000 0.295 214 V C -0.703 175.370 176.094 -0.035 0.000 1.025 214 V CA -0.539 61.776 62.300 0.024 0.000 0.859 214 V CB 1.696 33.580 31.823 0.101 0.000 0.988 214 V HN 0.868 nan 8.190 nan 0.000 0.431 215 S N 3.397 119.047 115.700 -0.083 0.000 2.618 215 S HA 0.936 5.406 4.470 0.000 0.000 0.277 215 S C -0.431 174.049 174.600 -0.200 0.000 1.138 215 S CA -0.592 57.525 58.200 -0.138 0.000 0.844 215 S CB 2.079 65.215 63.200 -0.108 0.000 1.127 215 S HN 1.124 nan 8.310 nan 0.000 0.474 216 A N 0.214 122.867 122.820 -0.279 0.000 2.293 216 A HA 0.712 5.032 4.320 0.000 0.000 0.302 216 A C 0.164 177.691 177.584 -0.095 0.000 1.119 216 A CA -0.623 51.214 52.037 -0.334 0.000 0.823 216 A CB 0.103 18.685 19.000 -0.697 0.000 1.097 216 A HN 0.971 nan 8.150 nan 0.000 0.491 217 C N 0.556 119.880 119.300 0.040 0.000 2.345 217 C HA 0.248 4.708 4.460 0.000 0.000 0.369 217 C C 2.062 177.093 174.990 0.069 0.000 1.273 217 C CA 0.003 59.053 59.018 0.054 0.000 2.310 217 C CB 0.576 28.362 27.740 0.077 0.000 2.219 217 C HN 1.026 nan 8.230 nan 0.000 0.587 218 N N 0.936 119.658 118.700 0.036 0.000 2.635 218 N HA -0.114 4.626 4.740 0.000 0.000 0.191 218 N C 0.236 175.759 175.510 0.022 0.000 1.155 218 N CA 1.309 54.373 53.050 0.024 0.000 0.927 218 N CB -0.628 37.863 38.487 0.007 0.000 0.976 218 N HN 0.828 nan 8.380 nan 0.000 0.448 219 D N -2.323 118.095 120.400 0.030 0.000 2.433 219 D HA 0.108 4.748 4.640 0.000 0.000 0.211 219 D C -0.389 175.870 176.300 -0.067 0.000 1.114 219 D CA -0.705 53.273 54.000 -0.036 0.000 0.837 219 D CB -0.552 40.204 40.800 -0.073 0.000 0.984 219 D HN 0.113 nan 8.370 nan 0.000 0.505 220 F N 2.434 122.328 119.950 -0.094 0.000 2.443 220 F HA 0.445 4.972 4.527 0.000 0.000 0.353 220 F C 0.190 175.946 175.800 -0.073 0.000 1.101 220 F CA -0.163 57.790 58.000 -0.079 0.000 1.226 220 F CB 0.883 39.865 39.000 -0.029 0.000 1.140 220 F HN 0.005 nan 8.300 nan 0.000 0.557 221 S N 4.291 119.901 115.700 -0.151 0.000 2.537 221 S HA 0.755 5.225 4.470 0.000 0.000 0.270 221 S C -1.187 173.410 174.600 -0.006 0.000 1.142 221 S CA -0.901 57.297 58.200 -0.003 0.000 0.870 221 S CB 1.077 64.266 63.200 -0.018 0.000 1.112 221 S HN 0.750 nan 8.310 nan 0.000 0.466 222 V N -0.314 119.598 119.914 -0.003 0.000 2.815 222 V HA 0.858 4.978 4.120 0.000 0.000 0.314 222 V C -0.191 175.860 176.094 -0.071 0.000 1.064 222 V CA -0.909 61.375 62.300 -0.027 0.000 0.952 222 V CB 1.580 33.258 31.823 -0.241 0.000 1.020 222 V HN 1.110 nan 8.190 nan 0.000 0.439 223 R N 1.467 122.039 120.500 0.122 0.000 2.855 223 R HA 0.754 5.094 4.340 0.000 0.000 0.266 223 R C -1.364 175.074 176.300 0.230 0.000 1.034 223 R CA -1.281 54.903 56.100 0.140 0.000 0.944 223 R CB 1.556 31.814 30.300 -0.070 0.000 1.219 223 R HN 0.913 nan 8.270 nan 0.000 0.474 224 L N 2.227 123.525 121.223 0.125 0.000 3.339 224 L HA -0.200 4.140 4.340 0.000 0.000 0.610 224 L C -1.452 175.418 176.870 -0.001 0.000 1.015 224 L CA 0.449 55.293 54.840 0.006 0.000 1.223 224 L CB -0.438 41.506 42.059 -0.192 0.000 1.327 224 L HN 0.472 nan 8.230 nan 0.000 0.716 225 L N 5.931 127.121 121.223 -0.056 0.000 2.416 225 L HA 0.486 4.826 4.340 0.000 0.000 0.272 225 L C 0.554 177.328 176.870 -0.160 0.000 1.161 225 L CA 0.968 55.651 54.840 -0.263 0.000 0.845 225 L CB 0.507 42.419 42.059 -0.245 0.000 1.119 225 L HN 0.795 nan 8.230 nan 0.000 0.464 226 K N 1.780 122.084 120.400 -0.159 0.000 2.466 226 K HA 0.529 4.849 4.320 0.000 0.000 0.277 226 K C -1.410 175.167 176.600 -0.038 0.000 1.039 226 K CA -1.039 55.197 56.287 -0.085 0.000 0.904 226 K CB 0.983 33.435 32.500 -0.081 0.000 1.506 226 K HN 0.254 nan 8.250 nan 0.000 0.441 227 D N 1.794 122.164 120.400 -0.050 0.000 2.264 227 D HA 0.188 4.828 4.640 0.000 0.000 0.249 227 D C -0.438 175.712 176.300 -0.251 0.000 1.070 227 D CA -0.009 53.960 54.000 -0.052 0.000 0.912 227 D CB 1.734 42.514 40.800 -0.033 0.000 1.193 227 D HN 0.573 nan 8.370 nan 0.000 0.427 228 T N -0.129 114.116 114.554 -0.515 0.000 2.918 228 T HA 0.231 4.582 4.350 0.000 0.000 0.302 228 T C -1.535 172.917 174.700 -0.414 0.000 1.045 228 T CA -1.122 60.582 62.100 -0.659 0.000 1.114 228 T CB 1.253 69.665 68.868 -0.760 0.000 0.965 228 T HN 0.229 nan 8.240 nan 0.000 0.540 229 P HA 0.152 nan 4.420 nan 0.000 0.251 229 P C 0.670 177.856 177.300 -0.191 0.000 1.223 229 P CA 0.175 63.071 63.100 -0.340 0.000 0.796 229 P CB 0.038 31.506 31.700 -0.387 0.000 1.068 230 F N 0.020 119.911 119.950 -0.099 0.000 2.748 230 F HA 0.151 4.679 4.527 0.000 0.000 0.299 230 F C 1.206 176.986 175.800 -0.035 0.000 1.154 230 F CA -0.033 57.925 58.000 -0.069 0.000 1.446 230 F CB -0.538 38.413 39.000 -0.081 0.000 1.112 230 F HN -0.114 nan 8.300 nan 0.000 0.584 231 I N -0.356 120.291 120.570 0.129 0.000 2.468 231 I HA 0.325 4.495 4.170 0.000 0.000 0.284 231 I C -0.245 175.929 176.117 0.094 0.000 1.038 231 I CA -0.247 61.125 61.300 0.119 0.000 1.083 231 I CB 0.781 38.865 38.000 0.139 0.000 1.223 231 I HN -0.202 nan 8.210 nan 0.000 0.443 232 S N 5.952 121.711 115.700 0.098 0.000 2.747 232 S HA 0.769 5.239 4.470 0.000 0.000 0.300 232 S C -0.843 173.834 174.600 0.129 0.000 1.121 232 S CA -0.689 57.559 58.200 0.080 0.000 0.995 232 S CB 1.817 65.051 63.200 0.057 0.000 1.113 232 S HN 0.645 nan 8.310 nan 0.000 0.547 233 Q N -0.300 119.546 119.800 0.076 0.000 2.438 233 Q HA 0.263 4.603 4.340 0.000 0.000 0.272 233 Q C -0.988 174.994 176.000 -0.030 0.000 0.994 233 Q CA -0.373 55.473 55.803 0.072 0.000 0.887 233 Q CB 1.288 30.003 28.738 -0.038 0.000 1.432 233 Q HN 0.628 nan 8.270 nan 0.000 0.392 234 E N 1.187 121.375 120.200 -0.019 0.000 2.364 234 E HA 0.268 4.618 4.350 0.000 0.000 0.203 234 E C -0.351 176.170 176.600 -0.131 0.000 0.888 234 E CA 0.446 56.813 56.400 -0.056 0.000 0.989 234 E CB 0.833 30.531 29.700 -0.002 0.000 0.985 234 E HN 0.496 nan 8.360 nan 0.000 0.499 235 N N -0.331 118.273 118.700 -0.160 0.000 2.610 235 N HA 0.209 4.949 4.740 0.000 0.000 0.264 235 N C -1.139 174.160 175.510 -0.352 0.000 1.348 235 N CA -0.530 52.382 53.050 -0.231 0.000 0.819 235 N CB 1.059 39.512 38.487 -0.056 0.000 1.521 235 N HN -0.184 nan 8.380 nan 0.000 0.497 236 F N 1.373 121.214 119.950 -0.181 0.000 2.504 236 F HA 0.260 4.787 4.527 0.000 0.000 0.369 236 F C 0.778 176.477 175.800 -0.169 0.000 1.082 236 F CA -0.098 57.721 58.000 -0.302 0.000 1.216 236 F CB -0.117 38.781 39.000 -0.171 0.000 1.108 236 F HN 0.240 nan 8.300 nan 0.000 0.554 237 F N 1.923 121.996 119.950 0.205 0.000 2.545 237 F HA 0.270 4.797 4.527 0.000 0.000 0.348 237 F C 0.503 176.365 175.800 0.103 0.000 1.163 237 F CA -0.615 57.453 58.000 0.114 0.000 1.331 237 F CB 0.008 39.061 39.000 0.088 0.000 1.138 237 F HN 0.461 nan 8.300 nan 0.000 0.602 238 Q N 0.000 119.958 119.800 0.264 0.000 2.315 238 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 238 Q CA 0.000 55.895 55.803 0.153 0.000 1.022 238 Q CB 0.000 28.807 28.738 0.115 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481