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 3klz_1_D DATA FIRST_RESID 25 DATA SEQUENCE KAKKAAYKSF LLAISAGIQI GIAFVFYTVV TTGAHDMPYG VTKLLGGLAF DATA SEQUENCE SLGLILVVIT GGELFTSSVL ILVAKASGKI SWKELVRNWT VVYFGNLCGS DATA SEQUENCE IILVFIMLAT RQFMEDGGQL GLNAMAISQH KLHHTFLQAF ALGLMCNILV DATA SEQUENCE CLAVWMTFSA RSLTDKVMVL ILPVAMFVSS GFEHCIANMF QVPMAIGIKY DATA SEQUENCE FAPESFWAMT GANIAQYADL NFVNFIVNNL IPVTLGNIVG GGVFVGMWYW DATA SEQUENCE LIYLK 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 25 K HA 0.000 nan 4.320 nan 0.000 0.191 25 K C 0.000 176.634 176.600 0.057 0.000 0.988 25 K CA 0.000 56.314 56.287 0.046 0.000 0.838 25 K CB 0.000 32.525 32.500 0.042 0.000 1.064 26 A N 0.559 123.410 122.820 0.051 0.000 2.172 26 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 26 A C 1.944 179.574 177.584 0.076 0.000 1.154 26 A CA 1.787 53.854 52.037 0.050 0.000 0.701 26 A CB -0.613 18.404 19.000 0.028 0.000 0.789 26 A HN 0.517 nan 8.150 nan 0.000 0.465 27 K N 0.706 121.172 120.400 0.111 0.000 2.002 27 K HA -0.088 4.232 4.320 -0.000 0.000 0.209 27 K C 1.854 178.648 176.600 0.323 0.000 1.048 27 K CA 1.871 58.288 56.287 0.218 0.000 0.930 27 K CB -0.254 32.374 32.500 0.214 0.000 0.714 27 K HN 0.447 nan 8.250 nan 0.000 0.438 28 K N -0.554 119.965 120.400 0.200 0.000 2.211 28 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 28 K C 1.942 178.651 176.600 0.182 0.000 1.047 28 K CA 1.188 57.581 56.287 0.177 0.000 0.935 28 K CB -0.095 32.462 32.500 0.095 0.000 0.728 28 K HN 0.224 nan 8.250 nan 0.000 0.452 29 A N 1.050 123.954 122.820 0.140 0.000 1.903 29 A HA 0.051 4.371 4.320 -0.000 0.000 0.213 29 A C 2.300 179.953 177.584 0.116 0.000 1.185 29 A CA 1.290 53.393 52.037 0.110 0.000 0.628 29 A CB -0.402 18.643 19.000 0.075 0.000 0.830 29 A HN 0.282 nan 8.150 nan 0.000 0.446 30 A N -1.097 121.775 122.820 0.087 0.000 1.873 30 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 30 A C 2.069 179.686 177.584 0.055 0.000 1.186 30 A CA 1.528 53.575 52.037 0.016 0.000 0.616 30 A CB -0.864 18.067 19.000 -0.116 0.000 0.823 30 A HN 0.549 nan 8.150 nan 0.000 0.442 31 Y N 0.097 120.469 120.300 0.120 0.000 2.181 31 Y HA -0.203 4.347 4.550 -0.000 0.000 0.288 31 Y C 2.444 178.470 175.900 0.211 0.000 1.146 31 Y CA 1.970 60.178 58.100 0.181 0.000 1.164 31 Y CB -0.181 38.355 38.460 0.126 0.000 0.982 31 Y HN 0.361 nan 8.280 nan 0.000 0.515 32 K N -0.469 120.107 120.400 0.293 0.000 2.057 32 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 32 K C 2.553 179.256 176.600 0.172 0.000 1.049 32 K CA 1.467 57.871 56.287 0.195 0.000 0.931 32 K CB -0.340 32.245 32.500 0.141 0.000 0.714 32 K HN 0.161 nan 8.250 nan 0.000 0.440 33 S N -0.043 115.764 115.700 0.177 0.000 2.356 33 S HA -0.179 4.291 4.470 -0.000 0.000 0.223 33 S C 1.725 176.453 174.600 0.214 0.000 1.032 33 S CA 1.189 59.490 58.200 0.168 0.000 1.005 33 S CB -0.536 62.758 63.200 0.158 0.000 0.867 33 S HN 0.465 nan 8.310 nan 0.000 0.449 34 F N 2.097 122.102 119.950 0.092 0.000 2.091 34 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 34 F C 1.883 177.735 175.800 0.086 0.000 1.103 34 F CA 1.560 59.618 58.000 0.098 0.000 1.228 34 F CB -0.618 38.440 39.000 0.096 0.000 0.984 34 F HN 0.216 nan 8.300 nan 0.000 0.477 35 L N -0.556 120.691 121.223 0.040 0.000 2.005 35 L HA -0.237 4.103 4.340 -0.000 0.000 0.207 35 L C 2.553 179.374 176.870 -0.082 0.000 1.072 35 L CA 1.265 56.055 54.840 -0.083 0.000 0.744 35 L CB -0.811 41.274 42.059 0.043 0.000 0.895 35 L HN 0.169 nan 8.230 nan 0.000 0.433 36 L N -0.434 120.789 121.223 0.000 0.000 2.189 36 L HA -0.241 4.099 4.340 -0.000 0.000 0.214 36 L C 2.748 179.613 176.870 -0.009 0.000 1.097 36 L CA 1.108 55.952 54.840 0.007 0.000 0.764 36 L CB -0.665 41.422 42.059 0.047 0.000 0.900 36 L HN 0.286 nan 8.230 nan 0.000 0.436 37 A N 0.068 122.876 122.820 -0.020 0.000 1.897 37 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 37 A C 2.194 179.711 177.584 -0.112 0.000 1.181 37 A CA 1.028 53.052 52.037 -0.021 0.000 0.620 37 A CB -0.459 18.570 19.000 0.048 0.000 0.821 37 A HN 0.308 nan 8.150 nan 0.000 0.443 38 I N -0.643 119.778 120.570 -0.247 0.000 2.208 38 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 38 I C 2.842 178.872 176.117 -0.146 0.000 1.097 38 I CA 1.559 62.699 61.300 -0.266 0.000 1.363 38 I CB -0.218 37.555 38.000 -0.379 0.000 1.051 38 I HN 0.392 nan 8.210 nan 0.000 0.413 39 S N 0.323 115.955 115.700 -0.113 0.000 2.356 39 S HA -0.185 4.285 4.470 -0.000 0.000 0.223 39 S C 2.185 176.750 174.600 -0.058 0.000 1.032 39 S CA 1.532 59.688 58.200 -0.074 0.000 1.005 39 S CB -0.193 62.976 63.200 -0.051 0.000 0.867 39 S HN 0.496 nan 8.310 nan 0.000 0.449 40 A N 0.720 123.517 122.820 -0.038 0.000 1.930 40 A HA 0.151 4.470 4.320 -0.000 0.000 0.217 40 A C 2.319 179.890 177.584 -0.021 0.000 1.175 40 A CA 1.699 53.726 52.037 -0.017 0.000 0.627 40 A CB -1.528 17.485 19.000 0.023 0.000 0.815 40 A HN 0.613 nan 8.150 nan 0.000 0.443 41 G N 0.118 108.901 108.800 -0.028 0.000 2.442 41 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 41 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 41 G C 1.496 176.370 174.900 -0.044 0.000 1.141 41 G CA 1.206 46.294 45.100 -0.019 0.000 0.763 41 G HN 0.492 nan 8.290 nan 0.000 0.554 42 I N -0.039 120.487 120.570 -0.074 0.000 2.353 42 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 42 I C 2.986 179.013 176.117 -0.151 0.000 1.119 42 I CA 0.977 62.212 61.300 -0.108 0.000 1.417 42 I CB -0.162 37.783 38.000 -0.091 0.000 1.078 42 I HN 0.215 nan 8.210 nan 0.000 0.421 43 Q N 0.195 119.923 119.800 -0.120 0.000 2.123 43 Q HA -0.124 4.216 4.340 -0.000 0.000 0.199 43 Q C 2.247 178.133 176.000 -0.190 0.000 0.966 43 Q CA 1.142 56.861 55.803 -0.139 0.000 0.845 43 Q CB 0.152 28.832 28.738 -0.096 0.000 0.907 43 Q HN 0.422 nan 8.270 nan 0.000 0.439 44 I N 0.138 120.614 120.570 -0.157 0.000 2.353 44 I HA -0.101 4.069 4.170 -0.000 0.000 0.248 44 I C 2.277 178.255 176.117 -0.233 0.000 1.119 44 I CA 1.315 62.500 61.300 -0.192 0.000 1.417 44 I CB -1.536 36.441 38.000 -0.039 0.000 1.078 44 I HN 0.236 nan 8.210 nan 0.000 0.421 45 G N 1.345 110.004 108.800 -0.234 0.000 2.440 45 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 45 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 45 G C 1.849 176.335 174.900 -0.690 0.000 1.154 45 G CA 0.550 45.299 45.100 -0.586 0.000 0.767 45 G HN 0.325 nan 8.290 nan 0.000 0.552 46 I N 1.372 121.672 120.570 -0.451 0.000 2.264 46 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 46 I C 3.261 179.226 176.117 -0.253 0.000 1.111 46 I CA 0.977 62.081 61.300 -0.328 0.000 1.382 46 I CB -0.118 37.735 38.000 -0.245 0.000 1.060 46 I HN 0.253 nan 8.210 nan 0.000 0.418 47 A N 0.289 122.871 122.820 -0.395 0.000 1.908 47 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 47 A C 2.129 179.455 177.584 -0.430 0.000 1.181 47 A CA 1.598 53.258 52.037 -0.628 0.000 0.627 47 A CB -0.914 17.193 19.000 -1.488 0.000 0.818 47 A HN 0.365 nan 8.150 nan 0.000 0.445 48 F N -0.132 119.645 119.950 -0.288 0.000 2.293 48 F HA -0.072 4.455 4.527 -0.000 0.000 0.300 48 F C 2.383 178.332 175.800 0.248 0.000 1.086 48 F CA 0.793 58.898 58.000 0.175 0.000 1.375 48 F CB -0.295 38.921 39.000 0.360 0.000 1.045 48 F HN 0.034 nan 8.300 nan 0.000 0.516 49 V N -0.816 119.258 119.914 0.265 0.000 2.307 49 V HA -0.277 3.843 4.120 -0.000 0.000 0.245 49 V C 2.288 178.559 176.094 0.295 0.000 1.045 49 V CA 1.436 63.880 62.300 0.240 0.000 1.024 49 V CB -0.824 31.024 31.823 0.042 0.000 0.651 49 V HN 0.197 nan 8.190 nan 0.000 0.449 50 F N 0.470 120.443 119.950 0.039 0.000 2.065 50 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 50 F C 2.465 178.330 175.800 0.107 0.000 1.112 50 F CA 1.951 59.967 58.000 0.027 0.000 1.212 50 F CB -1.146 37.826 39.000 -0.047 0.000 0.975 50 F HN 0.313 nan 8.300 nan 0.000 0.476 51 Y N 0.885 121.297 120.300 0.186 0.000 2.193 51 Y HA -0.282 4.268 4.550 -0.000 0.000 0.285 51 Y C 2.410 178.409 175.900 0.166 0.000 1.166 51 Y CA 2.631 60.806 58.100 0.124 0.000 1.181 51 Y CB -0.779 37.853 38.460 0.287 0.000 0.976 51 Y HN 0.052 nan 8.280 nan 0.000 0.520 52 T N -0.523 114.268 114.554 0.395 0.000 2.812 52 T HA -0.144 4.206 4.350 -0.000 0.000 0.264 52 T C 2.058 176.823 174.700 0.108 0.000 1.042 52 T CA 1.422 63.679 62.100 0.261 0.000 1.140 52 T CB -0.713 68.345 68.868 0.316 0.000 0.870 52 T HN 0.195 nan 8.240 nan 0.000 0.445 53 V N 1.403 121.403 119.914 0.143 0.000 2.233 53 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 53 V C 2.691 178.800 176.094 0.025 0.000 1.050 53 V CA 1.486 63.848 62.300 0.104 0.000 1.010 53 V CB -0.782 31.141 31.823 0.166 0.000 0.637 53 V HN 0.294 nan 8.190 nan 0.000 0.444 54 V N 0.872 120.771 119.914 -0.025 0.000 2.392 54 V HA -0.241 3.879 4.120 -0.000 0.000 0.249 54 V C 2.453 178.432 176.094 -0.191 0.000 1.059 54 V CA 2.522 64.740 62.300 -0.138 0.000 1.051 54 V CB -1.005 30.639 31.823 -0.299 0.000 0.658 54 V HN 0.849 nan 8.190 nan 0.000 0.455 55 T N -4.049 110.349 114.554 -0.261 0.000 3.086 55 T HA 0.062 4.412 4.350 -0.000 0.000 0.250 55 T C 0.712 175.347 174.700 -0.109 0.000 1.074 55 T CA 0.113 62.059 62.100 -0.256 0.000 0.988 55 T CB -0.352 68.251 68.868 -0.442 0.000 0.988 55 T HN 0.370 nan 8.240 nan 0.000 0.530 56 T N 2.256 116.780 114.554 -0.049 0.000 2.901 56 T HA 0.465 4.815 4.350 -0.000 0.000 0.301 56 T C 1.416 176.132 174.700 0.027 0.000 1.012 56 T CA 0.577 62.684 62.100 0.011 0.000 1.135 56 T CB 0.472 69.359 68.868 0.032 0.000 0.936 56 T HN 0.676 nan 8.240 nan 0.000 0.539 57 G N 2.076 110.929 108.800 0.088 0.000 2.153 57 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.252 57 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.252 57 G C 0.631 175.586 174.900 0.093 0.000 0.994 57 G CA 0.094 45.303 45.100 0.182 0.000 0.698 57 G HN 1.121 nan 8.290 nan 0.000 0.521 58 A N 0.898 123.731 122.820 0.021 0.000 2.359 58 A HA 0.454 4.774 4.320 -0.000 0.000 0.240 58 A C 1.761 179.283 177.584 -0.103 0.000 1.306 58 A CA 1.021 52.999 52.037 -0.098 0.000 0.898 58 A CB -0.639 18.298 19.000 -0.105 0.000 0.956 58 A HN 0.922 nan 8.150 nan 0.000 0.497 59 H N -0.555 118.506 119.070 -0.016 0.000 2.387 59 H HA -0.123 4.433 4.556 -0.000 0.000 0.299 59 H C 0.064 175.396 175.328 0.005 0.000 1.099 59 H CA 1.536 57.584 56.048 0.001 0.000 1.315 59 H CB -0.245 29.520 29.762 0.006 0.000 1.380 59 H HN 0.402 nan 8.280 nan 0.000 0.513 60 D N 0.369 120.544 120.400 -0.374 0.000 2.339 60 D HA 0.134 4.774 4.640 -0.000 0.000 0.217 60 D C 0.739 176.963 176.300 -0.127 0.000 1.050 60 D CA -0.007 53.885 54.000 -0.180 0.000 0.856 60 D CB 0.354 41.035 40.800 -0.200 0.000 0.922 60 D HN 0.345 nan 8.370 nan 0.000 0.518 61 M N 1.236 120.752 119.600 -0.140 0.000 2.241 61 M HA 0.214 4.694 4.480 -0.000 0.000 0.335 61 M C -2.135 174.142 176.300 -0.040 0.000 1.122 61 M CA -1.421 53.824 55.300 -0.091 0.000 1.164 61 M CB 0.442 32.978 32.600 -0.108 0.000 1.459 61 M HN -0.353 nan 8.290 nan 0.000 0.461 62 P HA -0.091 nan 4.420 nan 0.000 0.264 62 P C -0.010 177.316 177.300 0.043 0.000 1.183 62 P CA 0.259 63.373 63.100 0.024 0.000 0.763 62 P CB 0.207 31.916 31.700 0.015 0.000 0.807 63 Y N 3.833 124.116 120.300 -0.028 0.000 2.096 63 Y HA -0.311 4.239 4.550 -0.000 0.000 0.278 63 Y C 2.290 178.170 175.900 -0.033 0.000 1.192 63 Y CA 2.702 60.786 58.100 -0.026 0.000 1.143 63 Y CB -0.886 37.564 38.460 -0.016 0.000 0.963 63 Y HN 0.479 nan 8.280 nan 0.000 0.505 64 G N -0.951 107.940 108.800 0.153 0.000 2.402 64 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 64 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 64 G C 1.679 176.536 174.900 -0.071 0.000 1.162 64 G CA 1.195 46.327 45.100 0.054 0.000 0.777 64 G HN 0.387 nan 8.290 nan 0.000 0.539 65 V N 1.207 121.086 119.914 -0.059 0.000 2.295 65 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 65 V C 3.165 179.178 176.094 -0.135 0.000 1.049 65 V CA 2.380 64.630 62.300 -0.083 0.000 1.024 65 V CB -1.064 30.720 31.823 -0.064 0.000 0.648 65 V HN 0.389 nan 8.190 nan 0.000 0.447 66 T N -0.188 114.266 114.554 -0.167 0.000 2.665 66 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 66 T C 1.998 176.545 174.700 -0.255 0.000 1.035 66 T CA 1.433 63.404 62.100 -0.215 0.000 1.151 66 T CB -0.269 68.464 68.868 -0.224 0.000 0.862 66 T HN 0.321 nan 8.240 nan 0.000 0.438 67 K N 0.815 121.039 120.400 -0.294 0.000 2.057 67 K HA 0.019 4.339 4.320 -0.000 0.000 0.207 67 K C 2.287 178.796 176.600 -0.151 0.000 1.049 67 K CA 0.755 56.904 56.287 -0.230 0.000 0.931 67 K CB -0.892 31.414 32.500 -0.323 0.000 0.714 67 K HN 0.258 nan 8.250 nan 0.000 0.440 68 L N 1.461 122.594 121.223 -0.150 0.000 1.994 68 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 68 L C 2.173 178.961 176.870 -0.135 0.000 1.071 68 L CA 1.462 56.228 54.840 -0.124 0.000 0.745 68 L CB -0.611 41.390 42.059 -0.097 0.000 0.892 68 L HN 0.061 nan 8.230 nan 0.000 0.431 69 L N -0.558 120.570 121.223 -0.158 0.000 2.042 69 L HA -0.159 4.180 4.340 -0.000 0.000 0.210 69 L C 2.554 179.281 176.870 -0.238 0.000 1.076 69 L CA 1.418 56.147 54.840 -0.185 0.000 0.749 69 L CB -1.446 40.502 42.059 -0.186 0.000 0.893 69 L HN 0.490 nan 8.230 nan 0.000 0.432 70 G N -0.463 108.170 108.800 -0.278 0.000 2.440 70 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 70 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 70 G C 1.582 176.522 174.900 0.068 0.000 1.154 70 G CA 0.776 45.685 45.100 -0.318 0.000 0.767 70 G HN 0.497 nan 8.290 nan 0.000 0.552 71 G N 0.917 109.719 108.800 0.004 0.000 2.418 71 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.217 71 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.217 71 G C 1.822 176.660 174.900 -0.103 0.000 1.158 71 G CA 0.790 45.827 45.100 -0.106 0.000 0.771 71 G HN 0.427 nan 8.290 nan 0.000 0.545 72 L N 0.703 121.854 121.223 -0.120 0.000 2.042 72 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 72 L C 3.378 180.163 176.870 -0.142 0.000 1.076 72 L CA 1.100 55.872 54.840 -0.113 0.000 0.749 72 L CB -0.410 41.580 42.059 -0.115 0.000 0.893 72 L HN 0.305 nan 8.230 nan 0.000 0.432 73 A N -0.482 122.169 122.820 -0.283 0.000 1.930 73 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 73 A C 2.157 179.605 177.584 -0.227 0.000 1.175 73 A CA 1.093 52.771 52.037 -0.598 0.000 0.627 73 A CB -0.765 17.395 19.000 -1.401 0.000 0.815 73 A HN 0.363 nan 8.150 nan 0.000 0.443 74 F N 1.974 121.785 119.950 -0.231 0.000 2.202 74 F HA -0.211 4.316 4.527 -0.000 0.000 0.301 74 F C 2.735 178.454 175.800 -0.135 0.000 1.082 74 F CA 1.711 59.607 58.000 -0.173 0.000 1.313 74 F CB -0.175 38.639 39.000 -0.310 0.000 1.024 74 F HN 0.352 nan 8.300 nan 0.000 0.495 75 S N 0.261 116.014 115.700 0.088 0.000 2.440 75 S HA -0.272 4.198 4.470 -0.000 0.000 0.240 75 S C 2.069 176.679 174.600 0.017 0.000 1.014 75 S CA 1.309 59.542 58.200 0.056 0.000 0.980 75 S CB -1.179 62.032 63.200 0.020 0.000 0.775 75 S HN 0.454 nan 8.310 nan 0.000 0.499 76 L N 2.708 123.940 121.223 0.016 0.000 2.051 76 L HA 0.020 4.360 4.340 -0.000 0.000 0.214 76 L C 2.430 179.257 176.870 -0.072 0.000 1.076 76 L CA 2.180 57.026 54.840 0.010 0.000 0.758 76 L CB -1.483 40.638 42.059 0.104 0.000 0.890 76 L HN 0.373 nan 8.230 nan 0.000 0.433 77 G N -0.551 108.141 108.800 -0.180 0.000 2.446 77 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 77 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 77 G C 1.542 176.386 174.900 -0.093 0.000 1.168 77 G CA 0.999 45.972 45.100 -0.212 0.000 0.771 77 G HN 0.412 nan 8.290 nan 0.000 0.551 78 L N 0.610 121.816 121.223 -0.029 0.000 2.156 78 L HA 0.259 4.599 4.340 -0.000 0.000 0.208 78 L C 2.643 179.514 176.870 0.002 0.000 1.095 78 L CA 0.897 55.745 54.840 0.013 0.000 0.770 78 L CB -0.392 41.707 42.059 0.066 0.000 0.914 78 L HN 0.257 nan 8.230 nan 0.000 0.439 79 I N -1.261 119.306 120.570 -0.004 0.000 2.226 79 I HA -0.342 3.828 4.170 -0.000 0.000 0.245 79 I C 2.309 178.418 176.117 -0.013 0.000 1.100 79 I CA 1.282 62.579 61.300 -0.005 0.000 1.374 79 I CB -0.266 37.732 38.000 -0.003 0.000 1.057 79 I HN 0.222 nan 8.210 nan 0.000 0.413 80 L N -0.289 120.916 121.223 -0.029 0.000 1.994 80 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 80 L C 2.591 179.449 176.870 -0.020 0.000 1.071 80 L CA 1.133 55.953 54.840 -0.034 0.000 0.745 80 L CB -0.604 41.420 42.059 -0.059 0.000 0.892 80 L HN 0.059 nan 8.230 nan 0.000 0.431 81 V N -0.716 119.187 119.914 -0.018 0.000 2.287 81 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 81 V C 2.388 178.494 176.094 0.020 0.000 1.053 81 V CA 1.718 64.019 62.300 0.002 0.000 1.027 81 V CB -0.342 31.487 31.823 0.010 0.000 0.646 81 V HN 0.196 nan 8.190 nan 0.000 0.447 82 V N -0.227 119.699 119.914 0.020 0.000 2.295 82 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 82 V C 2.158 178.271 176.094 0.032 0.000 1.049 82 V CA 2.246 64.566 62.300 0.032 0.000 1.024 82 V CB -0.449 31.386 31.823 0.019 0.000 0.648 82 V HN 0.438 nan 8.190 nan 0.000 0.447 83 I N 0.935 121.515 120.570 0.017 0.000 2.315 83 I HA -0.175 3.994 4.170 -0.000 0.000 0.248 83 I C 2.503 178.629 176.117 0.014 0.000 1.117 83 I CA 1.958 63.267 61.300 0.015 0.000 1.404 83 I CB -0.654 37.349 38.000 0.005 0.000 1.071 83 I HN 0.507 nan 8.210 nan 0.000 0.419 84 T N -2.046 112.513 114.554 0.009 0.000 3.113 84 T HA 0.204 4.554 4.350 -0.000 0.000 0.256 84 T C 1.470 176.181 174.700 0.019 0.000 1.131 84 T CA 0.500 62.605 62.100 0.007 0.000 1.074 84 T CB 0.278 69.143 68.868 -0.005 0.000 0.944 84 T HN 0.528 nan 8.240 nan 0.000 0.516 85 G N 0.796 109.614 108.800 0.030 0.000 2.171 85 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.238 85 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.238 85 G C 0.373 175.299 174.900 0.044 0.000 1.039 85 G CA -0.263 44.863 45.100 0.043 0.000 0.759 85 G HN 0.972 nan 8.290 nan 0.000 0.501 86 G N -0.670 108.152 108.800 0.037 0.000 2.636 86 G HA2 0.485 4.445 3.960 -0.000 0.000 0.246 86 G HA3 0.485 4.445 3.960 -0.000 0.000 0.246 86 G C -0.025 174.911 174.900 0.060 0.000 1.216 86 G CA -0.258 44.864 45.100 0.037 0.000 0.854 86 G HN 0.452 nan 8.290 nan 0.000 0.572 87 E N 0.147 120.388 120.200 0.067 0.000 2.141 87 E HA 0.247 4.597 4.350 -0.000 0.000 0.259 87 E C -1.187 175.479 176.600 0.111 0.000 0.883 87 E CA -0.698 55.760 56.400 0.096 0.000 0.744 87 E CB 2.015 31.781 29.700 0.111 0.000 1.150 87 E HN 0.149 nan 8.360 nan 0.000 0.420 88 L N 4.402 125.699 121.223 0.125 0.000 2.296 88 L HA 0.325 4.665 4.340 -0.000 0.000 0.286 88 L C 0.449 177.447 176.870 0.212 0.000 1.023 88 L CA -0.050 54.891 54.840 0.170 0.000 0.812 88 L CB 0.283 42.444 42.059 0.170 0.000 1.223 88 L HN 0.743 nan 8.230 nan 0.000 0.421 89 F N 2.273 122.247 119.950 0.039 0.000 3.139 89 F HA -0.559 3.968 4.527 -0.000 0.000 0.275 89 F C 1.608 177.315 175.800 -0.154 0.000 1.418 89 F CA 2.556 60.531 58.000 -0.041 0.000 1.635 89 F CB -0.580 38.358 39.000 -0.103 0.000 0.641 89 F HN 0.634 nan 8.300 nan 0.000 0.501 90 T N -0.728 113.366 114.554 -0.767 0.000 3.023 90 T HA 0.051 4.401 4.350 -0.000 0.000 0.249 90 T C 1.876 176.473 174.700 -0.172 0.000 1.050 90 T CA 1.038 62.695 62.100 -0.738 0.000 1.088 90 T CB -0.547 67.521 68.868 -1.332 0.000 0.946 90 T HN 0.663 nan 8.240 nan 0.000 0.480 91 S N 1.361 116.998 115.700 -0.106 0.000 2.398 91 S HA -0.103 4.367 4.470 -0.000 0.000 0.220 91 S C 2.095 176.734 174.600 0.066 0.000 1.038 91 S CA 1.884 60.080 58.200 -0.007 0.000 1.080 91 S CB -1.111 62.099 63.200 0.015 0.000 1.039 91 S HN 0.371 nan 8.310 nan 0.000 0.419 92 S N 0.676 116.428 115.700 0.086 0.000 2.650 92 S HA 0.247 4.717 4.470 -0.000 0.000 0.219 92 S C 1.359 176.030 174.600 0.117 0.000 0.960 92 S CA 0.297 58.563 58.200 0.111 0.000 0.925 92 S CB -0.013 63.249 63.200 0.103 0.000 0.775 92 S HN 0.387 nan 8.310 nan 0.000 0.525 93 V N 1.611 121.596 119.914 0.118 0.000 3.078 93 V HA 0.065 4.185 4.120 -0.000 0.000 0.265 93 V C 0.409 176.597 176.094 0.157 0.000 1.122 93 V CA 0.991 63.391 62.300 0.167 0.000 1.141 93 V CB -0.697 31.273 31.823 0.245 0.000 0.735 93 V HN 0.680 nan 8.190 nan 0.000 0.498 94 L N -0.608 120.694 121.223 0.131 0.000 3.362 94 L HA -0.131 4.209 4.340 -0.000 0.000 0.613 94 L C 0.114 177.038 176.870 0.090 0.000 1.318 94 L CA -0.195 54.702 54.840 0.095 0.000 1.019 94 L CB -1.817 40.283 42.059 0.069 0.000 1.696 94 L HN 0.180 nan 8.230 nan 0.000 0.866 95 I N 2.022 122.663 120.570 0.119 0.000 3.015 95 I HA -0.202 3.968 4.170 -0.000 0.000 0.309 95 I C 1.871 177.999 176.117 0.019 0.000 1.229 95 I CA 0.833 62.208 61.300 0.125 0.000 1.430 95 I CB 0.063 38.141 38.000 0.130 0.000 1.347 95 I HN 0.506 nan 8.210 nan 0.000 0.544 96 L N 4.430 125.635 121.223 -0.031 0.000 3.844 96 L HA -0.393 3.947 4.340 -0.000 0.000 0.053 96 L C 0.866 177.726 176.870 -0.017 0.000 4.173 96 L CA 1.828 56.650 54.840 -0.030 0.000 0.839 96 L CB -1.829 40.233 42.059 0.004 0.000 3.418 96 L HN 0.714 nan 8.230 nan 0.000 0.866 97 V N -3.055 116.848 119.914 -0.019 0.000 3.886 97 V HA -0.112 4.008 4.120 -0.000 0.000 0.551 97 V C 1.015 177.117 176.094 0.014 0.000 0.715 97 V CA 1.011 63.305 62.300 -0.009 0.000 2.122 97 V CB -1.463 30.356 31.823 -0.006 0.000 2.499 97 V HN 2.733 nan 8.190 nan 0.000 0.524 98 A N 0.164 122.996 122.820 0.019 0.000 2.744 98 A HA -0.282 4.038 4.320 -0.000 0.000 0.300 98 A C 1.094 178.702 177.584 0.040 0.000 1.512 98 A CA 2.708 54.762 52.037 0.028 0.000 0.851 98 A CB -1.889 17.127 19.000 0.025 0.000 0.987 98 A HN 2.862 nan 8.150 nan 0.000 0.507 99 K N -3.085 117.342 120.400 0.046 0.000 4.868 99 K HA -0.126 4.194 4.320 -0.000 0.000 0.314 99 K C 0.171 176.811 176.600 0.067 0.000 0.932 99 K CA 0.805 57.127 56.287 0.058 0.000 0.998 99 K CB -1.519 31.013 32.500 0.054 0.000 1.704 99 K HN 1.866 nan 8.250 nan 0.000 0.426 100 A N 2.592 125.465 122.820 0.088 0.000 3.117 100 A HA 0.199 4.519 4.320 -0.000 0.000 0.255 100 A C 1.103 178.780 177.584 0.155 0.000 1.583 100 A CA 0.429 52.576 52.037 0.184 0.000 1.234 100 A CB -0.258 18.864 19.000 0.203 0.000 1.076 100 A HN 0.782 nan 8.150 nan 0.000 0.653 101 S N -2.768 112.938 115.700 0.011 0.000 2.631 101 S HA 0.314 4.784 4.470 -0.000 0.000 0.246 101 S C 1.318 175.824 174.600 -0.157 0.000 1.068 101 S CA 0.686 58.800 58.200 -0.145 0.000 0.995 101 S CB 0.199 63.338 63.200 -0.102 0.000 0.944 101 S HN 0.615 nan 8.310 nan 0.000 0.529 102 G N 1.324 110.091 108.800 -0.055 0.000 2.775 102 G HA2 0.318 4.278 3.960 -0.000 0.000 0.198 102 G HA3 0.318 4.278 3.960 -0.000 0.000 0.198 102 G C 0.276 175.187 174.900 0.018 0.000 1.121 102 G CA -0.200 44.874 45.100 -0.043 0.000 0.686 102 G HN 0.162 nan 8.290 nan 0.000 0.782 103 K N 0.265 120.696 120.400 0.052 0.000 2.127 103 K HA 0.532 4.852 4.320 -0.000 0.000 0.240 103 K C 1.120 177.814 176.600 0.156 0.000 1.024 103 K CA -0.658 55.678 56.287 0.082 0.000 0.918 103 K CB 1.452 33.986 32.500 0.056 0.000 1.108 103 K HN 0.074 nan 8.250 nan 0.000 0.485 104 I N -0.710 119.936 120.570 0.127 0.000 3.462 104 I HA -0.068 4.102 4.170 -0.000 0.000 0.290 104 I C 1.762 177.921 176.117 0.069 0.000 1.236 104 I CA 0.610 61.950 61.300 0.067 0.000 1.418 104 I CB 0.299 38.316 38.000 0.027 0.000 1.102 104 I HN 0.465 nan 8.210 nan 0.000 0.441 105 S N 0.168 115.932 115.700 0.107 0.000 2.882 105 S HA 0.006 4.476 4.470 -0.000 0.000 0.258 105 S C 1.206 175.915 174.600 0.183 0.000 1.081 105 S CA -0.457 57.799 58.200 0.092 0.000 0.886 105 S CB 0.003 63.215 63.200 0.019 0.000 0.855 105 S HN 0.560 nan 8.310 nan 0.000 0.467 106 W N 3.833 125.099 121.300 -0.057 0.000 3.353 106 W HA 0.331 4.990 4.660 -0.000 0.000 0.304 106 W C 0.976 177.439 176.519 -0.094 0.000 1.273 106 W CA 0.543 57.842 57.345 -0.076 0.000 1.773 106 W CB -0.751 28.656 29.460 -0.089 0.000 1.095 106 W HN 0.418 nan 8.180 nan 0.000 0.676 107 K N 1.473 121.767 120.400 -0.177 0.000 2.218 107 K HA -0.248 4.072 4.320 -0.000 0.000 0.205 107 K C 1.316 177.721 176.600 -0.325 0.000 1.046 107 K CA 2.022 58.107 56.287 -0.337 0.000 0.933 107 K CB -0.486 31.938 32.500 -0.126 0.000 0.728 107 K HN -0.088 nan 8.250 nan 0.000 0.454 108 E N 0.336 120.413 120.200 -0.206 0.000 2.331 108 E HA -0.156 4.194 4.350 -0.000 0.000 0.199 108 E C 1.641 178.099 176.600 -0.237 0.000 1.008 108 E CA 0.832 57.136 56.400 -0.160 0.000 0.843 108 E CB -0.183 29.470 29.700 -0.078 0.000 0.761 108 E HN 0.394 nan 8.360 nan 0.000 0.507 109 L N 0.012 120.980 121.223 -0.424 0.000 2.049 109 L HA -0.105 4.235 4.340 -0.000 0.000 0.203 109 L C 2.215 178.702 176.870 -0.638 0.000 1.074 109 L CA 1.305 55.797 54.840 -0.580 0.000 0.749 109 L CB -0.639 40.906 42.059 -0.857 0.000 0.907 109 L HN -0.125 nan 8.230 nan 0.000 0.439 110 V N 0.248 119.753 119.914 -0.682 0.000 2.490 110 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 110 V C 2.762 178.754 176.094 -0.171 0.000 1.061 110 V CA 1.771 63.815 62.300 -0.427 0.000 1.064 110 V CB -0.986 30.603 31.823 -0.390 0.000 0.670 110 V HN 0.516 nan 8.190 nan 0.000 0.461 111 R N 1.894 122.285 120.500 -0.181 0.000 2.073 111 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 111 R C 2.072 178.366 176.300 -0.010 0.000 1.134 111 R CA 2.305 58.356 56.100 -0.083 0.000 0.952 111 R CB -0.965 29.277 30.300 -0.096 0.000 0.850 111 R HN 0.609 nan 8.270 nan 0.000 0.433 112 N N -0.428 118.251 118.700 -0.035 0.000 2.069 112 N HA -0.195 4.545 4.740 -0.000 0.000 0.191 112 N C 1.316 176.971 175.510 0.242 0.000 1.031 112 N CA 1.842 54.930 53.050 0.063 0.000 0.852 112 N CB -0.414 38.075 38.487 0.003 0.000 1.018 112 N HN 0.287 nan 8.380 nan 0.000 0.423 113 W N 1.035 122.330 121.300 -0.008 0.000 2.335 113 W HA -0.032 4.628 4.660 -0.000 0.000 0.311 113 W C 2.450 179.074 176.519 0.175 0.000 1.213 113 W CA 1.771 59.153 57.345 0.061 0.000 1.274 113 W CB -1.295 28.151 29.460 -0.023 0.000 1.148 113 W HN 0.097 nan 8.180 nan 0.000 0.498 114 T N -0.017 114.739 114.554 0.337 0.000 2.881 114 T HA -0.130 4.220 4.350 -0.000 0.000 0.270 114 T C 1.946 176.834 174.700 0.314 0.000 1.068 114 T CA 1.467 63.725 62.100 0.264 0.000 1.131 114 T CB -0.559 68.380 68.868 0.119 0.000 0.871 114 T HN -0.088 nan 8.240 nan 0.000 0.479 115 V N 0.810 120.891 119.914 0.278 0.000 2.407 115 V HA -0.069 4.051 4.120 -0.000 0.000 0.245 115 V C 2.627 178.980 176.094 0.431 0.000 1.041 115 V CA 0.950 63.440 62.300 0.317 0.000 1.040 115 V CB -0.421 31.517 31.823 0.192 0.000 0.671 115 V HN 0.307 nan 8.190 nan 0.000 0.455 116 V N -0.955 119.181 119.914 0.370 0.000 2.307 116 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 116 V C 2.212 178.514 176.094 0.346 0.000 1.045 116 V CA 2.236 64.732 62.300 0.327 0.000 1.024 116 V CB -0.766 31.238 31.823 0.302 0.000 0.651 116 V HN 0.595 nan 8.190 nan 0.000 0.449 117 Y N -0.049 120.420 120.300 0.282 0.000 2.165 117 Y HA -0.303 4.247 4.550 -0.000 0.000 0.286 117 Y C 2.261 178.298 175.900 0.230 0.000 1.155 117 Y CA 2.105 60.336 58.100 0.218 0.000 1.164 117 Y CB -0.393 38.188 38.460 0.202 0.000 0.978 117 Y HN 0.281 nan 8.280 nan 0.000 0.513 118 F N 0.082 120.203 119.950 0.286 0.000 2.259 118 F HA 0.061 4.588 4.527 -0.000 0.000 0.298 118 F C 2.233 178.181 175.800 0.246 0.000 1.088 118 F CA 1.326 59.471 58.000 0.241 0.000 1.358 118 F CB -0.800 38.365 39.000 0.275 0.000 1.040 118 F HN 0.010 nan 8.300 nan 0.000 0.505 119 G N 0.271 109.184 108.800 0.187 0.000 2.404 119 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.215 119 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.215 119 G C 1.547 176.327 174.900 -0.199 0.000 1.174 119 G CA 0.833 45.839 45.100 -0.157 0.000 0.780 119 G HN 0.306 nan 8.290 nan 0.000 0.537 120 N N 0.396 119.047 118.700 -0.082 0.000 2.094 120 N HA -0.115 4.625 4.740 -0.000 0.000 0.191 120 N C 1.996 177.427 175.510 -0.131 0.000 1.023 120 N CA 0.908 53.903 53.050 -0.092 0.000 0.857 120 N CB -0.590 37.849 38.487 -0.081 0.000 1.013 120 N HN 0.257 nan 8.380 nan 0.000 0.426 121 L N 0.803 121.916 121.223 -0.183 0.000 2.017 121 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 121 L C 2.163 178.947 176.870 -0.144 0.000 1.073 121 L CA 1.528 56.282 54.840 -0.144 0.000 0.745 121 L CB -0.865 41.134 42.059 -0.101 0.000 0.894 121 L HN 0.184 nan 8.230 nan 0.000 0.432 122 C N -0.384 118.738 119.300 -0.297 0.000 2.432 122 C HA -0.064 4.396 4.460 -0.000 0.000 0.277 122 C C 2.789 177.697 174.990 -0.136 0.000 1.249 122 C CA 0.624 59.486 59.018 -0.261 0.000 1.725 122 C CB -1.932 25.558 27.740 -0.416 0.000 2.028 122 C HN 0.752 nan 8.230 nan 0.000 0.477 123 G N 0.353 109.059 108.800 -0.156 0.000 2.440 123 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 123 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 123 G C 1.794 176.690 174.900 -0.007 0.000 1.154 123 G CA 1.317 46.362 45.100 -0.091 0.000 0.767 123 G HN 0.553 nan 8.290 nan 0.000 0.552 124 S N 0.498 116.213 115.700 0.025 0.000 2.359 124 S HA -0.082 4.388 4.470 -0.000 0.000 0.224 124 S C 2.261 176.978 174.600 0.195 0.000 1.035 124 S CA 0.929 59.213 58.200 0.140 0.000 1.018 124 S CB -0.152 63.137 63.200 0.149 0.000 0.876 124 S HN 0.228 nan 8.310 nan 0.000 0.448 125 I N 1.458 122.107 120.570 0.132 0.000 2.315 125 I HA -0.076 4.094 4.170 -0.000 0.000 0.248 125 I C 2.107 178.389 176.117 0.275 0.000 1.117 125 I CA 0.922 62.330 61.300 0.180 0.000 1.404 125 I CB -1.276 36.841 38.000 0.195 0.000 1.071 125 I HN 0.265 nan 8.210 nan 0.000 0.419 126 I N 0.347 121.031 120.570 0.191 0.000 2.127 126 I HA -0.332 3.838 4.170 -0.000 0.000 0.241 126 I C 2.551 178.782 176.117 0.190 0.000 1.075 126 I CA 1.260 62.668 61.300 0.179 0.000 1.334 126 I CB -0.370 37.668 38.000 0.064 0.000 1.040 126 I HN 0.174 nan 8.210 nan 0.000 0.405 127 L N 0.312 121.625 121.223 0.150 0.000 2.079 127 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 127 L C 2.345 179.383 176.870 0.280 0.000 1.081 127 L CA 1.643 56.573 54.840 0.150 0.000 0.752 127 L CB -0.404 41.676 42.059 0.034 0.000 0.896 127 L HN -0.004 nan 8.230 nan 0.000 0.433 128 V N -0.777 119.309 119.914 0.286 0.000 2.343 128 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 128 V C 2.257 178.291 176.094 -0.099 0.000 1.051 128 V CA 2.091 64.419 62.300 0.047 0.000 1.036 128 V CB -0.725 30.951 31.823 -0.244 0.000 0.654 128 V HN 0.356 nan 8.190 nan 0.000 0.451 129 F N -0.500 119.492 119.950 0.070 0.000 2.206 129 F HA -0.016 4.511 4.527 -0.000 0.000 0.298 129 F C 2.119 177.924 175.800 0.008 0.000 1.090 129 F CA 1.292 59.303 58.000 0.018 0.000 1.323 129 F CB -0.462 38.541 39.000 0.005 0.000 1.028 129 F HN 0.061 nan 8.300 nan 0.000 0.492 130 I N -0.837 119.847 120.570 0.190 0.000 2.179 130 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 130 I C 2.370 178.537 176.117 0.084 0.000 1.088 130 I CA 0.983 62.347 61.300 0.107 0.000 1.357 130 I CB -0.410 37.636 38.000 0.076 0.000 1.051 130 I HN 0.074 nan 8.210 nan 0.000 0.409 131 M N 0.266 119.932 119.600 0.111 0.000 2.149 131 M HA -0.180 4.300 4.480 -0.000 0.000 0.261 131 M C 2.437 178.808 176.300 0.119 0.000 1.064 131 M CA 1.810 57.184 55.300 0.123 0.000 1.102 131 M CB -1.155 31.579 32.600 0.223 0.000 1.369 131 M HN 0.263 nan 8.290 nan 0.000 0.408 132 L N -0.418 120.857 121.223 0.087 0.000 2.046 132 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 132 L C 2.630 179.561 176.870 0.102 0.000 1.077 132 L CA 1.240 56.145 54.840 0.108 0.000 0.747 132 L CB -0.853 41.166 42.059 -0.067 0.000 0.896 132 L HN 0.275 nan 8.230 nan 0.000 0.432 133 A N -0.085 122.758 122.820 0.038 0.000 1.969 133 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 133 A C 2.378 179.956 177.584 -0.010 0.000 1.169 133 A CA 1.943 53.984 52.037 0.006 0.000 0.635 133 A CB -0.884 18.121 19.000 0.008 0.000 0.810 133 A HN 0.539 nan 8.150 nan 0.000 0.445 134 T N -3.377 111.174 114.554 -0.004 0.000 3.007 134 T HA -0.089 4.261 4.350 -0.000 0.000 0.270 134 T C 0.947 175.579 174.700 -0.114 0.000 1.107 134 T CA 0.834 62.909 62.100 -0.041 0.000 1.118 134 T CB -0.470 68.384 68.868 -0.023 0.000 0.889 134 T HN 0.593 nan 8.240 nan 0.000 0.506 135 R N 0.463 120.873 120.500 -0.150 0.000 3.641 135 R HA -0.230 4.110 4.340 -0.000 0.000 0.286 135 R C 1.300 177.243 176.300 -0.594 0.000 1.153 135 R CA 0.847 56.625 56.100 -0.537 0.000 0.775 135 R CB -2.179 27.831 30.300 -0.483 0.000 1.215 135 R HN 0.650 nan 8.270 nan 0.000 0.474 136 Q N 0.746 120.404 119.800 -0.237 0.000 2.291 136 Q HA -0.183 4.157 4.340 -0.000 0.000 0.206 136 Q C 1.677 177.611 176.000 -0.110 0.000 0.976 136 Q CA 1.866 57.592 55.803 -0.129 0.000 0.875 136 Q CB -0.084 28.650 28.738 -0.006 0.000 0.927 136 Q HN 0.663 nan 8.270 nan 0.000 0.450 137 F N -1.331 118.604 119.950 -0.026 0.000 2.373 137 F HA -0.110 4.417 4.527 -0.000 0.000 0.300 137 F C 1.584 177.409 175.800 0.042 0.000 1.080 137 F CA 0.500 58.480 58.000 -0.034 0.000 1.417 137 F CB -0.392 38.513 39.000 -0.157 0.000 1.070 137 F HN 0.044 nan 8.300 nan 0.000 0.546 138 M N 0.239 119.614 119.600 -0.375 0.000 2.506 138 M HA 0.055 4.535 4.480 -0.000 0.000 0.260 138 M C 0.562 176.831 176.300 -0.051 0.000 1.104 138 M CA 0.489 55.704 55.300 -0.142 0.000 1.112 138 M CB -0.883 31.537 32.600 -0.300 0.000 1.401 138 M HN 0.071 nan 8.290 nan 0.000 0.473 139 E N 1.679 121.845 120.200 -0.058 0.000 2.442 139 E HA -0.065 4.285 4.350 -0.000 0.000 0.262 139 E C 0.165 176.763 176.600 -0.004 0.000 1.004 139 E CA 0.468 56.850 56.400 -0.030 0.000 0.928 139 E CB 0.142 29.830 29.700 -0.019 0.000 0.937 139 E HN 0.172 nan 8.360 nan 0.000 0.446 140 D N 1.207 121.599 120.400 -0.014 0.000 2.718 140 D HA -0.171 4.469 4.640 -0.000 0.000 0.242 140 D C 0.601 176.883 176.300 -0.031 0.000 1.123 140 D CA 1.593 55.585 54.000 -0.012 0.000 0.690 140 D CB -1.301 39.502 40.800 0.006 0.000 1.059 140 D HN 0.806 nan 8.370 nan 0.000 0.429 141 G N -0.514 108.260 108.800 -0.044 0.000 2.258 141 G HA2 0.048 4.008 3.960 -0.000 0.000 0.274 141 G HA3 0.048 4.008 3.960 -0.000 0.000 0.274 141 G C 1.503 176.327 174.900 -0.126 0.000 1.021 141 G CA 0.994 46.050 45.100 -0.075 0.000 0.798 141 G HN 1.813 nan 8.290 nan 0.000 0.507 142 G N -1.995 106.761 108.800 -0.075 0.000 2.176 142 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.253 142 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.253 142 G C 1.135 176.017 174.900 -0.030 0.000 0.979 142 G CA 1.171 46.226 45.100 -0.075 0.000 0.641 142 G HN 0.763 nan 8.290 nan 0.000 0.530 143 Q N -0.238 119.540 119.800 -0.036 0.000 2.181 143 Q HA 0.028 4.368 4.340 -0.000 0.000 0.205 143 Q C 2.698 178.735 176.000 0.061 0.000 0.980 143 Q CA 1.538 57.338 55.803 -0.005 0.000 0.862 143 Q CB -0.154 28.578 28.738 -0.010 0.000 0.905 143 Q HN 0.729 nan 8.270 nan 0.000 0.429 144 L N -0.074 121.200 121.223 0.085 0.000 2.056 144 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 144 L C 2.132 179.090 176.870 0.148 0.000 1.078 144 L CA 1.609 56.512 54.840 0.105 0.000 0.749 144 L CB -0.678 41.436 42.059 0.092 0.000 0.901 144 L HN 0.248 nan 8.230 nan 0.000 0.433 145 G N -0.025 108.918 108.800 0.238 0.000 2.446 145 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 145 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 145 G C 1.552 176.560 174.900 0.180 0.000 1.168 145 G CA 1.054 46.305 45.100 0.251 0.000 0.771 145 G HN 0.367 nan 8.290 nan 0.000 0.551 146 L N 0.351 121.713 121.223 0.233 0.000 2.042 146 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 146 L C 2.756 179.706 176.870 0.133 0.000 1.076 146 L CA 1.482 56.418 54.840 0.161 0.000 0.749 146 L CB -0.441 41.679 42.059 0.101 0.000 0.893 146 L HN 0.266 nan 8.230 nan 0.000 0.432 147 N N 0.245 119.012 118.700 0.112 0.000 2.084 147 N HA -0.163 4.577 4.740 -0.000 0.000 0.190 147 N C 1.799 177.371 175.510 0.102 0.000 1.030 147 N CA 1.689 54.804 53.050 0.107 0.000 0.849 147 N CB -0.121 38.422 38.487 0.093 0.000 1.012 147 N HN 0.266 nan 8.380 nan 0.000 0.423 148 A N 0.742 123.609 122.820 0.078 0.000 1.892 148 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 148 A C 2.341 179.906 177.584 -0.031 0.000 1.188 148 A CA 1.844 53.895 52.037 0.024 0.000 0.631 148 A CB -0.654 18.343 19.000 -0.004 0.000 0.822 148 A HN 0.434 nan 8.150 nan 0.000 0.447 149 M N -0.798 118.786 119.600 -0.026 0.000 2.132 149 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 149 M C 2.547 178.926 176.300 0.132 0.000 1.065 149 M CA 1.423 56.718 55.300 -0.008 0.000 1.122 149 M CB -0.483 32.046 32.600 -0.118 0.000 1.365 149 M HN 0.483 nan 8.290 nan 0.000 0.411 150 A N 0.574 123.503 122.820 0.182 0.000 1.969 150 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 150 A C 2.064 179.749 177.584 0.168 0.000 1.169 150 A CA 1.288 53.446 52.037 0.201 0.000 0.635 150 A CB -0.825 18.286 19.000 0.184 0.000 0.810 150 A HN 0.437 nan 8.150 nan 0.000 0.445 151 I N -0.236 120.410 120.570 0.127 0.000 2.226 151 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 151 I C 2.584 178.752 176.117 0.085 0.000 1.100 151 I CA 1.555 62.931 61.300 0.127 0.000 1.374 151 I CB -0.135 37.938 38.000 0.121 0.000 1.057 151 I HN 0.231 nan 8.210 nan 0.000 0.413 152 S N -0.223 115.470 115.700 -0.012 0.000 2.387 152 S HA -0.156 4.314 4.470 -0.000 0.000 0.226 152 S C 1.899 176.493 174.600 -0.010 0.000 1.026 152 S CA 0.830 58.982 58.200 -0.080 0.000 0.972 152 S CB -0.186 62.889 63.200 -0.208 0.000 0.814 152 S HN 0.426 nan 8.310 nan 0.000 0.477 153 Q N 0.523 120.366 119.800 0.072 0.000 2.061 153 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 153 Q C 1.996 178.094 176.000 0.163 0.000 0.984 153 Q CA 1.428 57.309 55.803 0.131 0.000 0.846 153 Q CB -0.329 28.534 28.738 0.208 0.000 0.902 153 Q HN 0.635 nan 8.270 nan 0.000 0.421 154 H N 0.724 119.856 119.070 0.102 0.000 2.560 154 H HA -0.045 4.511 4.556 -0.000 0.000 0.283 154 H C 0.860 176.189 175.328 0.002 0.000 1.028 154 H CA 0.916 57.031 56.048 0.110 0.000 1.221 154 H CB 0.383 30.230 29.762 0.142 0.000 1.363 154 H HN 0.128 nan 8.280 nan 0.000 0.594 155 K N 0.233 120.596 120.400 -0.061 0.000 2.404 155 K HA 0.136 4.456 4.320 -0.000 0.000 0.194 155 K C 1.190 177.562 176.600 -0.381 0.000 1.023 155 K CA -0.024 56.158 56.287 -0.175 0.000 1.094 155 K CB 0.773 33.298 32.500 0.042 0.000 0.841 155 K HN 0.262 nan 8.250 nan 0.000 0.523 156 L N 0.602 121.571 121.223 -0.424 0.000 2.769 156 L HA 0.147 4.487 4.340 -0.000 0.000 0.240 156 L C 0.356 176.707 176.870 -0.866 0.000 1.163 156 L CA 0.061 54.566 54.840 -0.558 0.000 0.962 156 L CB 0.145 41.884 42.059 -0.533 0.000 1.258 156 L HN 0.255 nan 8.230 nan 0.000 0.513 157 H N -1.812 117.058 119.070 -0.334 0.000 2.777 157 H HA 0.281 4.837 4.556 -0.000 0.000 0.244 157 H C -0.159 175.085 175.328 -0.140 0.000 1.185 157 H CA -0.386 55.548 56.048 -0.190 0.000 0.945 157 H CB 0.439 30.125 29.762 -0.126 0.000 1.994 157 H HN 0.175 nan 8.280 nan 0.000 0.638 158 H N 1.532 120.612 119.070 0.017 0.000 2.551 158 H HA 0.120 4.676 4.556 -0.000 0.000 0.358 158 H C 1.126 176.485 175.328 0.051 0.000 1.151 158 H CA -0.093 55.969 56.048 0.023 0.000 1.374 158 H CB 1.019 30.779 29.762 -0.003 0.000 1.473 158 H HN 0.212 nan 8.280 nan 0.000 0.574 159 T N -1.303 113.375 114.554 0.206 0.000 2.802 159 T HA -0.046 4.304 4.350 -0.000 0.000 0.305 159 T C 1.408 176.232 174.700 0.207 0.000 1.053 159 T CA -0.499 61.709 62.100 0.180 0.000 1.058 159 T CB 0.439 69.397 68.868 0.149 0.000 0.988 159 T HN 0.468 nan 8.240 nan 0.000 0.539 160 F N 1.501 121.497 119.950 0.077 0.000 2.126 160 F HA -0.024 4.503 4.527 -0.000 0.000 0.299 160 F C 1.947 177.808 175.800 0.101 0.000 1.096 160 F CA 1.509 59.552 58.000 0.072 0.000 1.255 160 F CB -0.449 38.567 39.000 0.027 0.000 0.997 160 F HN 0.533 nan 8.300 nan 0.000 0.479 161 L N 0.567 121.991 121.223 0.335 0.000 2.056 161 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 161 L C 2.430 179.416 176.870 0.194 0.000 1.078 161 L CA 2.091 57.091 54.840 0.268 0.000 0.749 161 L CB -1.394 40.778 42.059 0.187 0.000 0.901 161 L HN 0.391 nan 8.230 nan 0.000 0.433 162 Q N -0.484 119.389 119.800 0.121 0.000 2.045 162 Q HA -0.261 4.079 4.340 -0.000 0.000 0.206 162 Q C 2.146 178.113 176.000 -0.054 0.000 0.991 162 Q CA 2.312 58.133 55.803 0.030 0.000 0.851 162 Q CB -0.301 28.455 28.738 0.029 0.000 0.911 162 Q HN 0.659 nan 8.270 nan 0.000 0.418 163 A N 0.268 123.073 122.820 -0.024 0.000 1.908 163 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 163 A C 1.877 179.416 177.584 -0.075 0.000 1.181 163 A CA 1.474 53.479 52.037 -0.053 0.000 0.627 163 A CB -1.076 17.913 19.000 -0.017 0.000 0.818 163 A HN 0.653 nan 8.150 nan 0.000 0.445 164 F N 1.037 120.863 119.950 -0.206 0.000 2.095 164 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 164 F C 2.478 178.210 175.800 -0.114 0.000 1.104 164 F CA 1.384 59.286 58.000 -0.162 0.000 1.232 164 F CB -0.490 38.458 39.000 -0.087 0.000 0.987 164 F HN 0.245 nan 8.300 nan 0.000 0.475 165 A N 0.677 123.438 122.820 -0.098 0.000 1.898 165 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 165 A C 2.288 179.679 177.584 -0.322 0.000 1.181 165 A CA 1.691 53.596 52.037 -0.219 0.000 0.620 165 A CB -1.217 17.758 19.000 -0.042 0.000 0.819 165 A HN 0.496 nan 8.150 nan 0.000 0.442 166 L N -0.585 120.501 121.223 -0.228 0.000 2.042 166 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 166 L C 2.786 179.513 176.870 -0.239 0.000 1.076 166 L CA 1.186 55.911 54.840 -0.191 0.000 0.749 166 L CB -0.746 41.266 42.059 -0.079 0.000 0.893 166 L HN 0.497 nan 8.230 nan 0.000 0.432 167 G N -0.154 108.497 108.800 -0.247 0.000 2.408 167 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 167 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 167 G C 1.575 176.261 174.900 -0.357 0.000 1.150 167 G CA 0.626 45.574 45.100 -0.253 0.000 0.776 167 G HN 0.222 nan 8.290 nan 0.000 0.542 168 L N 0.232 121.152 121.223 -0.506 0.000 2.005 168 L HA 0.040 4.380 4.340 -0.000 0.000 0.207 168 L C 2.684 179.310 176.870 -0.408 0.000 1.072 168 L CA 1.644 56.194 54.840 -0.483 0.000 0.744 168 L CB -0.329 41.372 42.059 -0.597 0.000 0.895 168 L HN 0.054 nan 8.230 nan 0.000 0.433 169 M N -0.781 118.484 119.600 -0.558 0.000 2.144 169 M HA -0.270 4.210 4.480 -0.000 0.000 0.260 169 M C 2.608 178.582 176.300 -0.543 0.000 1.067 169 M CA 1.829 56.675 55.300 -0.757 0.000 1.095 169 M CB -2.130 29.435 32.600 -1.725 0.000 1.365 169 M HN 0.659 nan 8.290 nan 0.000 0.406 170 C N 0.653 119.694 119.300 -0.432 0.000 2.436 170 C HA -0.159 4.301 4.460 -0.000 0.000 0.277 170 C C 2.550 177.322 174.990 -0.363 0.000 1.241 170 C CA 1.392 60.221 59.018 -0.315 0.000 1.721 170 C CB -1.293 26.273 27.740 -0.290 0.000 2.043 170 C HN 0.643 nan 8.230 nan 0.000 0.472 171 N N -0.206 118.331 118.700 -0.272 0.000 2.396 171 N HA -0.038 4.702 4.740 -0.000 0.000 0.180 171 N C 1.715 177.113 175.510 -0.185 0.000 1.028 171 N CA 0.896 53.821 53.050 -0.208 0.000 0.893 171 N CB -0.119 38.276 38.487 -0.153 0.000 0.967 171 N HN 0.607 nan 8.380 nan 0.000 0.440 172 I N 0.964 121.445 120.570 -0.149 0.000 2.127 172 I HA -0.291 3.879 4.170 -0.000 0.000 0.241 172 I C 2.078 178.165 176.117 -0.050 0.000 1.075 172 I CA 0.854 62.116 61.300 -0.063 0.000 1.334 172 I CB -0.175 37.802 38.000 -0.038 0.000 1.040 172 I HN 0.246 nan 8.210 nan 0.000 0.405 173 L N 0.150 121.355 121.223 -0.030 0.000 2.017 173 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 173 L C 2.638 179.504 176.870 -0.007 0.000 1.073 173 L CA 1.711 56.583 54.840 0.054 0.000 0.745 173 L CB -1.116 41.069 42.059 0.209 0.000 0.894 173 L HN 0.131 nan 8.230 nan 0.000 0.432 174 V N -0.790 119.052 119.914 -0.121 0.000 2.295 174 V HA -0.325 3.795 4.120 -0.000 0.000 0.246 174 V C 2.729 178.723 176.094 -0.167 0.000 1.049 174 V CA 1.727 63.962 62.300 -0.108 0.000 1.024 174 V CB -0.527 31.209 31.823 -0.145 0.000 0.648 174 V HN 0.497 nan 8.190 nan 0.000 0.447 175 C N -0.422 118.684 119.300 -0.322 0.000 2.429 175 C HA -0.114 4.346 4.460 -0.000 0.000 0.277 175 C C 2.657 177.263 174.990 -0.640 0.000 1.262 175 C CA 0.751 59.361 59.018 -0.680 0.000 1.733 175 C CB -1.138 25.847 27.740 -1.258 0.000 2.010 175 C HN 0.522 nan 8.230 nan 0.000 0.483 176 L N 0.930 121.977 121.223 -0.293 0.000 2.042 176 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 176 L C 2.862 179.803 176.870 0.119 0.000 1.076 176 L CA 1.780 56.688 54.840 0.113 0.000 0.749 176 L CB -0.735 41.428 42.059 0.173 0.000 0.893 176 L HN 0.376 nan 8.230 nan 0.000 0.432 177 A N -0.539 122.293 122.820 0.020 0.000 1.855 177 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 177 A C 2.300 179.839 177.584 -0.075 0.000 1.191 177 A CA 1.568 53.611 52.037 0.009 0.000 0.613 177 A CB -0.826 18.195 19.000 0.034 0.000 0.829 177 A HN 0.163 nan 8.150 nan 0.000 0.442 178 V N -0.551 119.286 119.914 -0.128 0.000 2.287 178 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 178 V C 2.302 178.044 176.094 -0.586 0.000 1.053 178 V CA 1.898 64.047 62.300 -0.252 0.000 1.027 178 V CB -1.043 30.681 31.823 -0.165 0.000 0.646 178 V HN 0.858 nan 8.190 nan 0.000 0.447 179 W N 0.410 121.368 121.300 -0.571 0.000 2.318 179 W HA -0.268 4.392 4.660 -0.000 0.000 0.313 179 W C 2.310 178.569 176.519 -0.434 0.000 1.221 179 W CA 2.122 59.121 57.345 -0.578 0.000 1.266 179 W CB -0.374 29.190 29.460 0.174 0.000 1.150 179 W HN 0.244 nan 8.180 nan 0.000 0.496 180 M N 1.055 120.455 119.600 -0.333 0.000 2.267 180 M HA -0.204 4.276 4.480 -0.000 0.000 0.263 180 M C 2.052 178.144 176.300 -0.347 0.000 1.063 180 M CA 2.486 57.593 55.300 -0.322 0.000 1.090 180 M CB -0.843 31.721 32.600 -0.059 0.000 1.392 180 M HN 0.056 nan 8.290 nan 0.000 0.422 181 T N -1.868 112.462 114.554 -0.375 0.000 3.035 181 T HA -0.068 4.282 4.350 -0.000 0.000 0.268 181 T C 1.294 175.917 174.700 -0.129 0.000 1.109 181 T CA 0.583 62.547 62.100 -0.226 0.000 1.119 181 T CB -0.514 68.255 68.868 -0.165 0.000 0.900 181 T HN 0.150 nan 8.240 nan 0.000 0.503 182 F N 3.134 122.942 119.950 -0.236 0.000 2.269 182 F HA 0.078 4.605 4.527 -0.000 0.000 0.301 182 F C 2.507 178.175 175.800 -0.219 0.000 1.082 182 F CA 0.337 58.194 58.000 -0.238 0.000 1.360 182 F CB -0.919 37.863 39.000 -0.364 0.000 1.041 182 F HN 0.369 nan 8.300 nan 0.000 0.512 183 S N -1.094 114.548 115.700 -0.096 0.000 2.582 183 S HA 0.597 5.067 4.470 -0.000 0.000 0.234 183 S C 0.679 175.255 174.600 -0.040 0.000 0.961 183 S CA -0.265 57.894 58.200 -0.069 0.000 0.953 183 S CB -0.643 62.496 63.200 -0.102 0.000 0.800 183 S HN 0.149 nan 8.310 nan 0.000 0.471 184 A N 2.220 125.021 122.820 -0.030 0.000 2.462 184 A HA 0.469 4.789 4.320 -0.000 0.000 0.243 184 A C 1.176 178.760 177.584 0.000 0.000 1.076 184 A CA -0.614 51.413 52.037 -0.016 0.000 0.773 184 A CB 0.310 19.302 19.000 -0.014 0.000 1.010 184 A HN 0.476 nan 8.150 nan 0.000 0.493 185 R N 0.917 121.418 120.500 0.000 0.000 2.397 185 R HA 0.167 4.506 4.340 -0.000 0.000 0.241 185 R C 0.010 176.314 176.300 0.006 0.000 0.914 185 R CA 0.868 56.971 56.100 0.005 0.000 1.071 185 R CB -0.320 29.983 30.300 0.005 0.000 1.116 185 R HN 0.881 nan 8.270 nan 0.000 0.524 186 S N -1.534 114.169 115.700 0.005 0.000 2.615 186 S HA 0.272 4.742 4.470 -0.000 0.000 0.268 186 S C 0.607 175.210 174.600 0.005 0.000 1.146 186 S CA -0.904 57.300 58.200 0.005 0.000 0.818 186 S CB 0.749 63.951 63.200 0.004 0.000 1.111 186 S HN -0.040 nan 8.310 nan 0.000 0.465 187 L N 0.772 121.998 121.223 0.005 0.000 2.046 187 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 187 L C 2.745 179.615 176.870 0.001 0.000 1.077 187 L CA 2.009 56.851 54.840 0.004 0.000 0.747 187 L CB -1.170 40.891 42.059 0.003 0.000 0.896 187 L HN 0.896 nan 8.230 nan 0.000 0.432 188 T N -0.907 113.648 114.554 0.001 0.000 2.684 188 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 188 T C 1.429 176.129 174.700 -0.001 0.000 1.036 188 T CA 1.625 63.725 62.100 0.000 0.000 1.148 188 T CB -0.313 68.556 68.868 0.001 0.000 0.863 188 T HN 0.304 nan 8.240 nan 0.000 0.436 189 D N 1.008 121.407 120.400 -0.002 0.000 2.149 189 D HA -0.092 4.548 4.640 -0.000 0.000 0.194 189 D C 2.222 178.515 176.300 -0.011 0.000 1.001 189 D CA 1.132 55.129 54.000 -0.006 0.000 0.849 189 D CB -0.146 40.650 40.800 -0.007 0.000 0.939 189 D HN 0.430 nan 8.370 nan 0.000 0.449 190 K N 0.177 120.572 120.400 -0.010 0.000 2.025 190 K HA -0.053 4.267 4.320 -0.000 0.000 0.207 190 K C 2.264 178.858 176.600 -0.010 0.000 1.049 190 K CA 0.664 56.942 56.287 -0.014 0.000 0.933 190 K CB -0.305 32.192 32.500 -0.006 0.000 0.714 190 K HN 0.034 nan 8.250 nan 0.000 0.438 191 V N 1.916 121.827 119.914 -0.004 0.000 2.287 191 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 191 V C 2.423 178.517 176.094 0.000 0.000 1.053 191 V CA 1.599 63.899 62.300 -0.000 0.000 1.027 191 V CB -0.399 31.425 31.823 0.002 0.000 0.646 191 V HN 0.341 nan 8.190 nan 0.000 0.447 192 M N 0.253 119.852 119.600 -0.001 0.000 2.202 192 M HA -0.124 4.356 4.480 -0.000 0.000 0.262 192 M C 2.232 178.534 176.300 0.003 0.000 1.063 192 M CA 1.977 57.278 55.300 0.001 0.000 1.097 192 M CB -1.193 31.407 32.600 0.001 0.000 1.382 192 M HN 0.547 nan 8.290 nan 0.000 0.413 193 V N -3.542 116.371 119.914 -0.002 0.000 3.354 193 V HA 0.009 4.129 4.120 -0.000 0.000 0.258 193 V C 1.959 178.057 176.094 0.007 0.000 1.159 193 V CA 0.599 62.899 62.300 0.001 0.000 1.125 193 V CB -0.687 31.128 31.823 -0.014 0.000 0.774 193 V HN 0.341 nan 8.190 nan 0.000 0.464 194 L N -0.441 120.784 121.223 0.004 0.000 2.270 194 L HA 0.126 4.466 4.340 -0.000 0.000 0.210 194 L C 2.518 179.403 176.870 0.025 0.000 1.104 194 L CA 1.160 56.010 54.840 0.016 0.000 0.804 194 L CB -0.278 41.787 42.059 0.011 0.000 0.937 194 L HN 0.243 nan 8.230 nan 0.000 0.450 195 I N -0.048 120.530 120.570 0.014 0.000 2.142 195 I HA -0.327 3.843 4.170 -0.000 0.000 0.240 195 I C 2.399 178.515 176.117 -0.002 0.000 1.078 195 I CA 1.549 62.852 61.300 0.005 0.000 1.343 195 I CB -0.195 37.804 38.000 -0.002 0.000 1.046 195 I HN 0.195 nan 8.210 nan 0.000 0.405 196 L N 0.204 121.430 121.223 0.005 0.000 2.027 196 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 196 L C -0.249 176.631 176.870 0.017 0.000 1.074 196 L CA 1.404 56.245 54.840 0.003 0.000 0.745 196 L CB -1.988 40.078 42.059 0.012 0.000 0.898 196 L HN 0.187 nan 8.230 nan 0.000 0.433 197 P HA -0.133 nan 4.420 nan 0.000 0.215 197 P C 1.943 179.322 177.300 0.133 0.000 1.153 197 P CA 1.162 64.323 63.100 0.101 0.000 0.853 197 P CB 0.066 31.833 31.700 0.111 0.000 0.788 198 V N 0.142 120.102 119.914 0.077 0.000 2.323 198 V HA -0.208 3.912 4.120 -0.000 0.000 0.244 198 V C 2.510 178.406 176.094 -0.329 0.000 1.041 198 V CA 2.115 64.388 62.300 -0.045 0.000 1.025 198 V CB -1.720 30.112 31.823 0.015 0.000 0.656 198 V HN 0.087 nan 8.190 nan 0.000 0.451 199 A N -0.283 122.429 122.820 -0.181 0.000 1.908 199 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 199 A C 2.271 179.716 177.584 -0.231 0.000 1.181 199 A CA 2.361 54.276 52.037 -0.204 0.000 0.627 199 A CB -0.566 18.366 19.000 -0.113 0.000 0.818 199 A HN 0.427 nan 8.150 nan 0.000 0.445 200 M N -0.251 119.266 119.600 -0.138 0.000 2.067 200 M HA -0.129 4.351 4.480 -0.000 0.000 0.260 200 M C 2.200 178.387 176.300 -0.189 0.000 1.069 200 M CA 2.494 57.727 55.300 -0.111 0.000 1.117 200 M CB -0.931 31.672 32.600 0.006 0.000 1.334 200 M HN 0.605 nan 8.290 nan 0.000 0.407 201 F N 0.262 120.119 119.950 -0.155 0.000 2.134 201 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 201 F C 1.839 177.423 175.800 -0.359 0.000 1.097 201 F CA 1.272 59.164 58.000 -0.180 0.000 1.264 201 F CB -1.602 37.466 39.000 0.113 0.000 1.001 201 F HN -0.030 nan 8.300 nan 0.000 0.479 202 V N 1.204 120.470 119.914 -1.080 0.000 2.358 202 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 202 V C 2.831 178.608 176.094 -0.529 0.000 1.047 202 V CA 2.147 63.828 62.300 -1.032 0.000 1.035 202 V CB -1.023 29.987 31.823 -1.356 0.000 0.658 202 V HN 0.664 nan 8.190 nan 0.000 0.452 203 S N -1.411 114.050 115.700 -0.398 0.000 2.453 203 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 203 S C 1.889 176.345 174.600 -0.240 0.000 1.005 203 S CA 1.344 59.397 58.200 -0.245 0.000 0.949 203 S CB -0.231 62.856 63.200 -0.188 0.000 0.774 203 S HN 0.413 nan 8.310 nan 0.000 0.510 204 S N 0.530 115.987 115.700 -0.405 0.000 2.562 204 S HA 0.366 4.836 4.470 -0.000 0.000 0.221 204 S C 1.381 175.754 174.600 -0.379 0.000 0.975 204 S CA 0.475 58.349 58.200 -0.544 0.000 0.918 204 S CB -0.533 61.881 63.200 -1.310 0.000 0.772 204 S HN 1.065 nan 8.310 nan 0.000 0.531 205 G N 1.471 110.143 108.800 -0.214 0.000 2.225 205 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.267 205 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.267 205 G C -0.044 174.984 174.900 0.213 0.000 1.024 205 G CA -0.148 44.971 45.100 0.033 0.000 0.784 205 G HN 0.370 nan 8.290 nan 0.000 0.507 206 F N 0.668 120.701 119.950 0.137 0.000 2.506 206 F HA 0.391 4.918 4.527 -0.000 0.000 0.351 206 F C 1.050 176.953 175.800 0.173 0.000 1.136 206 F CA -1.071 57.010 58.000 0.135 0.000 1.298 206 F CB 0.591 39.685 39.000 0.155 0.000 1.145 206 F HN 0.079 nan 8.300 nan 0.000 0.593 207 E N 1.571 121.932 120.200 0.268 0.000 2.156 207 E HA 0.109 4.459 4.350 -0.000 0.000 0.279 207 E C -0.711 175.974 176.600 0.141 0.000 0.965 207 E CA -0.323 56.203 56.400 0.210 0.000 0.789 207 E CB 1.536 31.321 29.700 0.141 0.000 1.098 207 E HN 0.500 nan 8.360 nan 0.000 0.397 208 H N 2.978 122.123 119.070 0.125 0.000 2.511 208 H HA 0.078 4.634 4.556 -0.000 0.000 0.328 208 H C 1.210 176.608 175.328 0.116 0.000 1.044 208 H CA -0.543 55.547 56.048 0.069 0.000 1.212 208 H CB 0.937 30.764 29.762 0.108 0.000 1.428 208 H HN 0.717 nan 8.280 nan 0.000 0.483 209 C N 4.734 123.882 119.300 -0.253 0.000 2.413 209 C HA -0.080 4.380 4.460 -0.000 0.000 0.276 209 C C 2.442 177.405 174.990 -0.044 0.000 1.248 209 C CA -0.017 58.910 59.018 -0.152 0.000 1.742 209 C CB -0.938 26.617 27.740 -0.308 0.000 2.017 209 C HN 0.704 nan 8.230 nan 0.000 0.481 210 I N 2.763 123.290 120.570 -0.072 0.000 2.202 210 I HA -0.070 4.100 4.170 -0.000 0.000 0.242 210 I C 3.127 179.452 176.117 0.347 0.000 1.091 210 I CA 1.764 63.141 61.300 0.128 0.000 1.368 210 I CB -1.999 36.134 38.000 0.222 0.000 1.058 210 I HN 0.406 nan 8.210 nan 0.000 0.410 211 A N 1.357 124.543 122.820 0.610 0.000 1.948 211 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 211 A C 2.037 179.986 177.584 0.607 0.000 1.177 211 A CA 1.999 54.414 52.037 0.631 0.000 0.636 211 A CB -0.776 18.651 19.000 0.711 0.000 0.815 211 A HN 0.446 nan 8.150 nan 0.000 0.449 212 N N -0.671 118.300 118.700 0.452 0.000 2.331 212 N HA -0.031 4.709 4.740 -0.000 0.000 0.180 212 N C 1.549 177.176 175.510 0.195 0.000 1.019 212 N CA 1.225 54.459 53.050 0.308 0.000 0.881 212 N CB -0.453 38.265 38.487 0.385 0.000 0.972 212 N HN 0.560 nan 8.380 nan 0.000 0.435 213 M N -0.845 118.915 119.600 0.268 0.000 2.279 213 M HA -0.110 4.370 4.480 -0.000 0.000 0.264 213 M C 1.584 177.939 176.300 0.092 0.000 1.062 213 M CA 1.184 56.606 55.300 0.203 0.000 1.099 213 M CB -0.119 32.559 32.600 0.130 0.000 1.394 213 M HN 0.111 nan 8.290 nan 0.000 0.426 214 F N 0.376 120.335 119.950 0.015 0.000 2.188 214 F HA -0.089 4.438 4.527 -0.000 0.000 0.289 214 F C 2.460 178.168 175.800 -0.153 0.000 1.082 214 F CA 1.302 59.282 58.000 -0.034 0.000 1.282 214 F CB -0.452 38.576 39.000 0.047 0.000 1.060 214 F HN -0.034 nan 8.300 nan 0.000 0.493 215 Q N 0.793 120.416 119.800 -0.295 0.000 2.084 215 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 215 Q C 1.940 177.554 176.000 -0.644 0.000 0.978 215 Q CA 2.568 58.004 55.803 -0.613 0.000 0.844 215 Q CB -0.723 27.499 28.738 -0.861 0.000 0.898 215 Q HN 0.381 nan 8.270 nan 0.000 0.426 216 V N 0.800 120.327 119.914 -0.646 0.000 2.346 216 V HA -0.089 4.031 4.120 -0.000 0.000 0.244 216 V C -0.900 174.712 176.094 -0.805 0.000 1.037 216 V CA 1.730 63.563 62.300 -0.779 0.000 1.029 216 V CB -1.515 29.604 31.823 -1.173 0.000 0.663 216 V HN 0.274 nan 8.190 nan 0.000 0.454 217 P HA -0.163 nan 4.420 nan 0.000 0.218 217 P C 1.835 178.810 177.300 -0.543 0.000 1.149 217 P CA 1.329 64.076 63.100 -0.588 0.000 0.817 217 P CB -0.110 31.436 31.700 -0.257 0.000 0.785 218 M N 0.151 119.344 119.600 -0.679 0.000 2.086 218 M HA -0.104 4.376 4.480 -0.000 0.000 0.261 218 M C 1.934 177.935 176.300 -0.498 0.000 1.067 218 M CA 1.999 56.890 55.300 -0.682 0.000 1.116 218 M CB -1.334 30.613 32.600 -1.088 0.000 1.348 218 M HN -0.125 nan 8.290 nan 0.000 0.407 219 A N -0.107 122.423 122.820 -0.483 0.000 1.898 219 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 219 A C 2.206 179.575 177.584 -0.359 0.000 1.181 219 A CA 1.846 53.659 52.037 -0.374 0.000 0.620 219 A CB -1.100 17.715 19.000 -0.309 0.000 0.819 219 A HN 0.599 nan 8.150 nan 0.000 0.442 220 I N -0.173 120.148 120.570 -0.415 0.000 2.208 220 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 220 I C 2.690 178.627 176.117 -0.300 0.000 1.097 220 I CA 1.202 62.270 61.300 -0.387 0.000 1.363 220 I CB -0.572 37.051 38.000 -0.627 0.000 1.051 220 I HN 0.400 nan 8.210 nan 0.000 0.413 221 G N 0.969 109.585 108.800 -0.306 0.000 2.418 221 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 221 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 221 G C 1.703 176.478 174.900 -0.209 0.000 1.158 221 G CA 0.652 45.641 45.100 -0.184 0.000 0.771 221 G HN 0.310 nan 8.290 nan 0.000 0.545 222 I N 0.512 120.837 120.570 -0.408 0.000 2.179 222 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 222 I C 2.722 178.450 176.117 -0.649 0.000 1.088 222 I CA 1.597 62.457 61.300 -0.732 0.000 1.357 222 I CB -0.181 37.385 38.000 -0.723 0.000 1.051 222 I HN 0.156 nan 8.210 nan 0.000 0.409 223 K N 0.249 120.414 120.400 -0.392 0.000 2.113 223 K HA -0.279 4.041 4.320 -0.000 0.000 0.208 223 K C 2.294 178.872 176.600 -0.036 0.000 1.047 223 K CA 1.857 58.063 56.287 -0.135 0.000 0.928 223 K CB -0.234 32.232 32.500 -0.057 0.000 0.716 223 K HN 0.309 nan 8.250 nan 0.000 0.446 224 Y N -0.268 119.858 120.300 -0.290 0.000 2.176 224 Y HA -0.109 4.441 4.550 -0.000 0.000 0.291 224 Y C 1.453 177.126 175.900 -0.380 0.000 1.122 224 Y CA 1.535 59.408 58.100 -0.377 0.000 1.128 224 Y CB -0.079 38.007 38.460 -0.623 0.000 1.005 224 Y HN -0.037 nan 8.280 nan 0.000 0.509 225 F N 0.848 120.741 119.950 -0.094 0.000 2.811 225 F HA 0.285 4.812 4.527 -0.000 0.000 0.301 225 F C 1.329 176.997 175.800 -0.220 0.000 1.151 225 F CA 0.080 58.000 58.000 -0.134 0.000 1.412 225 F CB -0.954 38.025 39.000 -0.035 0.000 1.113 225 F HN 0.006 nan 8.300 nan 0.000 0.579 226 A N 2.919 125.575 122.820 -0.273 0.000 2.524 226 A HA 0.247 4.567 4.320 -0.000 0.000 0.250 226 A C -1.834 175.738 177.584 -0.021 0.000 1.078 226 A CA -1.112 50.698 52.037 -0.378 0.000 0.761 226 A CB -0.692 17.661 19.000 -1.078 0.000 1.012 226 A HN -0.009 nan 8.150 nan 0.000 0.500 227 P HA 0.061 nan 4.420 nan 0.000 0.272 227 P C 0.667 178.092 177.300 0.207 0.000 1.240 227 P CA -0.305 62.883 63.100 0.147 0.000 0.791 227 P CB 0.704 32.487 31.700 0.138 0.000 0.978 228 E N 0.589 120.928 120.200 0.232 0.000 2.130 228 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 228 E C 1.876 178.622 176.600 0.243 0.000 0.998 228 E CA 2.084 58.658 56.400 0.291 0.000 0.806 228 E CB -0.432 29.374 29.700 0.177 0.000 0.738 228 E HN 0.559 nan 8.360 nan 0.000 0.459 229 S N -0.064 115.727 115.700 0.153 0.000 2.423 229 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 229 S C 1.966 176.605 174.600 0.065 0.000 1.014 229 S CA 0.670 58.928 58.200 0.096 0.000 0.965 229 S CB -0.618 62.620 63.200 0.064 0.000 0.785 229 S HN 0.299 nan 8.310 nan 0.000 0.495 230 F N 1.693 121.579 119.950 -0.106 0.000 2.046 230 F HA -0.036 4.491 4.527 -0.000 0.000 0.297 230 F C 1.911 177.558 175.800 -0.255 0.000 1.123 230 F CA 1.561 59.408 58.000 -0.254 0.000 1.199 230 F CB -0.645 38.080 39.000 -0.458 0.000 0.972 230 F HN 0.211 nan 8.300 nan 0.000 0.474 231 W N 0.394 121.811 121.300 0.195 0.000 2.358 231 W HA -0.086 4.574 4.660 -0.000 0.000 0.303 231 W C 2.640 179.139 176.519 -0.033 0.000 1.208 231 W CA 1.225 58.606 57.345 0.061 0.000 1.274 231 W CB -1.167 28.378 29.460 0.142 0.000 1.138 231 W HN 0.116 nan 8.180 nan 0.000 0.515 232 A N 1.354 124.284 122.820 0.184 0.000 1.877 232 A HA -0.238 4.081 4.320 -0.000 0.000 0.216 232 A C 2.022 179.608 177.584 0.003 0.000 1.186 232 A CA 2.359 54.450 52.037 0.090 0.000 0.620 232 A CB -1.067 17.981 19.000 0.080 0.000 0.822 232 A HN 0.446 nan 8.150 nan 0.000 0.443 233 M N -0.731 118.830 119.600 -0.064 0.000 2.349 233 M HA -0.024 4.455 4.480 -0.000 0.000 0.266 233 M C 1.785 177.991 176.300 -0.158 0.000 1.076 233 M CA 1.941 57.179 55.300 -0.104 0.000 1.126 233 M CB -1.025 31.513 32.600 -0.103 0.000 1.392 233 M HN 0.353 nan 8.290 nan 0.000 0.440 234 T N -2.970 111.430 114.554 -0.257 0.000 3.054 234 T HA 0.396 4.746 4.350 -0.000 0.000 0.259 234 T C 1.699 176.346 174.700 -0.089 0.000 1.092 234 T CA 0.652 62.603 62.100 -0.248 0.000 1.121 234 T CB -0.169 68.418 68.868 -0.469 0.000 0.912 234 T HN 0.736 nan 8.240 nan 0.000 0.489 235 G N 1.350 110.137 108.800 -0.022 0.000 2.159 235 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.256 235 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.256 235 G C 0.270 175.232 174.900 0.103 0.000 0.977 235 G CA 0.047 45.169 45.100 0.037 0.000 0.652 235 G HN 1.147 nan 8.290 nan 0.000 0.531 236 A N -0.283 122.650 122.820 0.188 0.000 2.252 236 A HA 0.823 5.143 4.320 -0.000 0.000 0.305 236 A C 0.173 178.027 177.584 0.450 0.000 1.097 236 A CA 0.295 52.544 52.037 0.353 0.000 0.849 236 A CB 0.624 19.935 19.000 0.517 0.000 1.142 236 A HN 1.635 nan 8.150 nan 0.000 0.499 237 N N -1.000 117.871 118.700 0.285 0.000 2.235 237 N HA 0.366 5.106 4.740 -0.000 0.000 0.293 237 N C 0.127 175.406 175.510 -0.385 0.000 1.083 237 N CA -0.771 52.187 53.050 -0.152 0.000 0.801 237 N CB 1.367 39.775 38.487 -0.132 0.000 1.559 237 N HN 0.447 nan 8.380 nan 0.000 0.472 238 I N 0.842 120.769 120.570 -1.073 0.000 2.399 238 I HA -0.271 3.899 4.170 -0.000 0.000 0.254 238 I C 2.023 178.038 176.117 -0.170 0.000 1.146 238 I CA 1.518 62.379 61.300 -0.732 0.000 1.412 238 I CB -0.134 37.414 38.000 -0.753 0.000 1.076 238 I HN 0.865 nan 8.210 nan 0.000 0.432 239 A N -0.317 122.393 122.820 -0.184 0.000 2.019 239 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 239 A C 2.095 179.623 177.584 -0.093 0.000 1.164 239 A CA 1.428 53.403 52.037 -0.104 0.000 0.644 239 A CB -0.529 18.408 19.000 -0.105 0.000 0.805 239 A HN 0.617 nan 8.150 nan 0.000 0.449 240 Q N -2.028 117.699 119.800 -0.121 0.000 2.500 240 Q HA -0.084 4.256 4.340 -0.000 0.000 0.213 240 Q C -0.175 175.431 176.000 -0.657 0.000 0.974 240 Q CA 0.790 56.376 55.803 -0.361 0.000 0.918 240 Q CB -0.080 28.398 28.738 -0.432 0.000 0.980 240 Q HN 0.906 nan 8.270 nan 0.000 0.505 241 Y N -2.299 118.010 120.300 0.013 0.000 2.715 241 Y HA 0.379 4.929 4.550 -0.000 0.000 0.255 241 Y C 1.266 177.168 175.900 0.004 0.000 1.139 241 Y CA -0.278 57.845 58.100 0.038 0.000 1.151 241 Y CB 0.180 38.694 38.460 0.090 0.000 1.201 241 Y HN 0.031 nan 8.280 nan 0.000 0.556 242 A N 0.569 123.422 122.820 0.056 0.000 1.940 242 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 242 A C 1.981 179.591 177.584 0.043 0.000 1.176 242 A CA 2.260 54.318 52.037 0.035 0.000 0.631 242 A CB -0.452 18.551 19.000 0.004 0.000 0.814 242 A HN 0.556 nan 8.150 nan 0.000 0.446 243 D N -0.666 119.771 120.400 0.062 0.000 2.309 243 D HA -0.066 4.574 4.640 -0.000 0.000 0.212 243 D C 0.363 176.673 176.300 0.018 0.000 0.968 243 D CA 0.316 54.359 54.000 0.073 0.000 0.882 243 D CB -0.490 40.428 40.800 0.196 0.000 0.918 243 D HN 0.228 nan 8.370 nan 0.000 0.503 244 L N 2.158 123.398 121.223 0.028 0.000 2.462 244 L HA 0.251 4.591 4.340 -0.000 0.000 0.283 244 L C -0.320 176.482 176.870 -0.114 0.000 1.166 244 L CA 0.018 54.825 54.840 -0.055 0.000 0.964 244 L CB -1.047 40.999 42.059 -0.021 0.000 1.294 244 L HN 0.191 nan 8.230 nan 0.000 0.449 245 N N 0.292 118.907 118.700 -0.141 0.000 2.708 245 N HA 0.281 5.021 4.740 -0.000 0.000 0.257 245 N C 0.212 175.652 175.510 -0.117 0.000 1.373 245 N CA -0.762 52.205 53.050 -0.138 0.000 0.843 245 N CB 0.222 38.705 38.487 -0.006 0.000 1.503 245 N HN -0.063 nan 8.380 nan 0.000 0.504 246 F N -0.038 119.945 119.950 0.056 0.000 2.234 246 F HA -0.010 4.517 4.527 -0.000 0.000 0.299 246 F C 2.133 178.006 175.800 0.122 0.000 1.087 246 F CA 0.741 58.821 58.000 0.133 0.000 1.340 246 F CB -0.189 38.869 39.000 0.097 0.000 1.031 246 F HN 0.334 nan 8.300 nan 0.000 0.500 247 V N 0.477 120.528 119.914 0.227 0.000 2.233 247 V HA -0.362 3.758 4.120 -0.000 0.000 0.247 247 V C 1.889 178.038 176.094 0.092 0.000 1.050 247 V CA 2.481 64.860 62.300 0.132 0.000 1.010 247 V CB -0.973 30.904 31.823 0.090 0.000 0.637 247 V HN 0.362 nan 8.190 nan 0.000 0.444 248 N N -0.479 118.263 118.700 0.069 0.000 2.104 248 N HA -0.228 4.512 4.740 -0.000 0.000 0.190 248 N C 1.803 177.345 175.510 0.053 0.000 1.024 248 N CA 1.578 54.644 53.050 0.026 0.000 0.853 248 N CB -0.297 38.177 38.487 -0.022 0.000 1.008 248 N HN 0.482 nan 8.380 nan 0.000 0.424 249 F N 2.051 121.960 119.950 -0.068 0.000 2.046 249 F HA -0.131 4.396 4.527 -0.000 0.000 0.297 249 F C 1.887 177.682 175.800 -0.008 0.000 1.123 249 F CA 1.318 59.278 58.000 -0.067 0.000 1.199 249 F CB -0.632 38.318 39.000 -0.083 0.000 0.972 249 F HN -0.042 nan 8.300 nan 0.000 0.474 250 I N -0.629 119.802 120.570 -0.231 0.000 2.142 250 I HA -0.285 3.885 4.170 -0.000 0.000 0.240 250 I C 2.351 178.356 176.117 -0.186 0.000 1.078 250 I CA 1.371 62.466 61.300 -0.341 0.000 1.343 250 I CB -0.813 37.123 38.000 -0.107 0.000 1.046 250 I HN 0.012 nan 8.210 nan 0.000 0.405 251 V N 1.350 121.227 119.914 -0.061 0.000 2.261 251 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 251 V C 1.950 178.044 176.094 0.000 0.000 1.047 251 V CA 2.028 64.328 62.300 -0.001 0.000 1.015 251 V CB -0.729 31.114 31.823 0.033 0.000 0.642 251 V HN 0.454 nan 8.190 nan 0.000 0.446 252 N N -0.468 118.216 118.700 -0.026 0.000 2.446 252 N HA -0.026 4.714 4.740 -0.000 0.000 0.179 252 N C 1.500 176.966 175.510 -0.072 0.000 1.054 252 N CA 1.028 54.060 53.050 -0.029 0.000 0.905 252 N CB 0.002 38.456 38.487 -0.055 0.000 0.973 252 N HN 0.667 nan 8.380 nan 0.000 0.448 253 N N -0.353 118.280 118.700 -0.111 0.000 3.166 253 N HA 0.214 4.954 4.740 -0.000 0.000 0.242 253 N C 1.390 176.789 175.510 -0.185 0.000 1.017 253 N CA -0.304 52.690 53.050 -0.093 0.000 1.113 253 N CB -0.134 38.377 38.487 0.041 0.000 1.629 253 N HN -0.172 nan 8.380 nan 0.000 0.601 254 L N 1.398 122.384 121.223 -0.394 0.000 1.990 254 L HA -0.184 4.156 4.340 -0.000 0.000 0.213 254 L C 2.014 178.760 176.870 -0.205 0.000 1.072 254 L CA 1.440 56.054 54.840 -0.378 0.000 0.755 254 L CB -0.479 41.194 42.059 -0.644 0.000 0.889 254 L HN 0.395 nan 8.230 nan 0.000 0.432 255 I N -0.223 120.241 120.570 -0.176 0.000 2.076 255 I HA -0.253 3.917 4.170 -0.000 0.000 0.237 255 I C -0.292 175.742 176.117 -0.137 0.000 1.059 255 I CA 1.576 62.824 61.300 -0.087 0.000 1.317 255 I CB -1.775 36.234 38.000 0.015 0.000 1.037 255 I HN 0.243 nan 8.210 nan 0.000 0.398 256 P HA -0.117 nan 4.420 nan 0.000 0.215 256 P C 1.982 179.162 177.300 -0.200 0.000 1.153 256 P CA 1.254 64.002 63.100 -0.585 0.000 0.853 256 P CB -0.007 31.197 31.700 -0.827 0.000 0.788 257 V N -0.568 119.252 119.914 -0.157 0.000 2.358 257 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 257 V C 2.301 178.331 176.094 -0.107 0.000 1.047 257 V CA 2.451 64.685 62.300 -0.109 0.000 1.035 257 V CB -1.787 30.001 31.823 -0.059 0.000 0.658 257 V HN 0.188 nan 8.190 nan 0.000 0.452 258 T N 0.417 114.907 114.554 -0.107 0.000 2.746 258 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 258 T C 1.909 176.616 174.700 0.012 0.000 1.039 258 T CA 1.388 63.421 62.100 -0.112 0.000 1.142 258 T CB -0.267 68.508 68.868 -0.155 0.000 0.866 258 T HN 0.275 nan 8.240 nan 0.000 0.444 259 L N 0.649 121.907 121.223 0.058 0.000 2.017 259 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 259 L C 3.021 180.017 176.870 0.211 0.000 1.073 259 L CA 1.496 56.457 54.840 0.202 0.000 0.745 259 L CB -1.034 41.208 42.059 0.306 0.000 0.894 259 L HN 0.373 nan 8.230 nan 0.000 0.432 260 G N -0.255 108.542 108.800 -0.006 0.000 2.418 260 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 260 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 260 G C 1.359 176.077 174.900 -0.304 0.000 1.158 260 G CA 0.704 45.477 45.100 -0.546 0.000 0.771 260 G HN 0.322 nan 8.290 nan 0.000 0.545 261 N N 0.712 119.324 118.700 -0.146 0.000 2.104 261 N HA -0.059 4.681 4.740 -0.000 0.000 0.190 261 N C 2.198 177.693 175.510 -0.026 0.000 1.024 261 N CA 0.818 53.823 53.050 -0.075 0.000 0.853 261 N CB -0.274 38.220 38.487 0.012 0.000 1.008 261 N HN 0.364 nan 8.380 nan 0.000 0.424 262 I N 0.341 120.939 120.570 0.046 0.000 2.142 262 I HA -0.204 3.965 4.170 -0.000 0.000 0.240 262 I C 2.008 178.161 176.117 0.059 0.000 1.078 262 I CA 0.791 62.099 61.300 0.014 0.000 1.343 262 I CB -0.202 37.852 38.000 0.091 0.000 1.046 262 I HN -0.090 nan 8.210 nan 0.000 0.405 263 V N 1.010 120.975 119.914 0.085 0.000 2.490 263 V HA -0.214 3.906 4.120 -0.000 0.000 0.250 263 V C 2.530 178.644 176.094 0.033 0.000 1.061 263 V CA 2.029 64.393 62.300 0.106 0.000 1.064 263 V CB -1.408 30.535 31.823 0.200 0.000 0.670 263 V HN 0.595 nan 8.190 nan 0.000 0.461 264 G N 0.342 109.108 108.800 -0.056 0.000 2.459 264 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 264 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 264 G C 1.638 176.550 174.900 0.021 0.000 1.183 264 G CA 0.953 46.015 45.100 -0.064 0.000 0.776 264 G HN 0.575 nan 8.290 nan 0.000 0.552 265 G N 0.613 109.417 108.800 0.007 0.000 2.422 265 G HA2 0.099 4.059 3.960 -0.000 0.000 0.218 265 G HA3 0.099 4.059 3.960 -0.000 0.000 0.218 265 G C 1.743 176.745 174.900 0.169 0.000 1.140 265 G CA 1.358 46.496 45.100 0.062 0.000 0.775 265 G HN 0.619 nan 8.290 nan 0.000 0.545 266 G N 0.555 109.445 108.800 0.150 0.000 2.421 266 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.216 266 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.216 266 G C 1.780 176.783 174.900 0.172 0.000 1.171 266 G CA 1.119 46.323 45.100 0.173 0.000 0.775 266 G HN 0.285 nan 8.290 nan 0.000 0.543 267 V N 0.295 120.297 119.914 0.147 0.000 2.282 267 V HA -0.217 3.903 4.120 -0.000 0.000 0.249 267 V C 2.357 178.550 176.094 0.165 0.000 1.057 267 V CA 2.186 64.565 62.300 0.131 0.000 1.032 267 V CB -0.576 31.305 31.823 0.096 0.000 0.645 267 V HN 0.403 nan 8.190 nan 0.000 0.447 268 F N 0.028 120.011 119.950 0.055 0.000 2.146 268 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 268 F C 2.165 178.035 175.800 0.116 0.000 1.096 268 F CA 1.716 59.750 58.000 0.057 0.000 1.275 268 F CB -0.067 38.950 39.000 0.027 0.000 1.008 268 F HN -0.048 nan 8.300 nan 0.000 0.480 269 V N -0.165 119.919 119.914 0.283 0.000 2.591 269 V HA -0.116 4.004 4.120 -0.000 0.000 0.249 269 V C 2.605 178.879 176.094 0.299 0.000 1.053 269 V CA 1.653 64.098 62.300 0.241 0.000 1.068 269 V CB -1.153 30.787 31.823 0.194 0.000 0.689 269 V HN 0.519 nan 8.190 nan 0.000 0.462 270 G N -0.716 108.240 108.800 0.259 0.000 2.394 270 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.215 270 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.215 270 G C 1.547 176.694 174.900 0.411 0.000 1.165 270 G CA 1.036 46.344 45.100 0.347 0.000 0.784 270 G HN 0.391 nan 8.290 nan 0.000 0.535 271 M N -0.568 119.146 119.600 0.191 0.000 2.117 271 M HA 0.049 4.529 4.480 -0.000 0.000 0.262 271 M C 2.063 178.411 176.300 0.080 0.000 1.065 271 M CA 1.294 56.642 55.300 0.080 0.000 1.114 271 M CB -0.464 32.073 32.600 -0.105 0.000 1.361 271 M HN 0.479 nan 8.290 nan 0.000 0.408 272 W N -0.699 120.500 121.300 -0.169 0.000 2.354 272 W HA -0.299 4.361 4.660 -0.000 0.000 0.315 272 W C 2.297 178.818 176.519 0.004 0.000 1.206 272 W CA 2.228 59.459 57.345 -0.190 0.000 1.290 272 W CB -0.857 28.468 29.460 -0.225 0.000 1.152 272 W HN 0.413 nan 8.180 nan 0.000 0.489 273 Y N -0.699 119.824 120.300 0.372 0.000 2.165 273 Y HA -0.269 4.281 4.550 -0.000 0.000 0.286 273 Y C 1.923 177.785 175.900 -0.063 0.000 1.155 273 Y CA 2.447 60.642 58.100 0.160 0.000 1.164 273 Y CB -1.003 37.563 38.460 0.177 0.000 0.978 273 Y HN 0.002 nan 8.280 nan 0.000 0.513 274 W N 0.256 121.545 121.300 -0.018 0.000 2.388 274 W HA -0.110 4.550 4.660 -0.000 0.000 0.294 274 W C 2.160 178.586 176.519 -0.156 0.000 1.212 274 W CA 1.384 58.675 57.345 -0.091 0.000 1.271 274 W CB -0.368 29.104 29.460 0.021 0.000 1.126 274 W HN 0.043 nan 8.180 nan 0.000 0.535 275 L N -0.367 120.850 121.223 -0.011 0.000 2.141 275 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 275 L C 2.090 178.800 176.870 -0.268 0.000 1.094 275 L CA 0.589 55.350 54.840 -0.132 0.000 0.763 275 L CB -0.695 41.244 42.059 -0.200 0.000 0.908 275 L HN -0.015 nan 8.230 nan 0.000 0.437 276 I N -0.900 119.396 120.570 -0.456 0.000 2.286 276 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 276 I C 2.474 178.357 176.117 -0.391 0.000 1.104 276 I CA 1.602 62.593 61.300 -0.514 0.000 1.397 276 I CB -1.058 36.487 38.000 -0.759 0.000 1.072 276 I HN 0.254 nan 8.210 nan 0.000 0.417 277 Y N 1.711 121.653 120.300 -0.597 0.000 2.200 277 Y HA -0.142 4.408 4.550 -0.000 0.000 0.290 277 Y C 2.436 178.159 175.900 -0.294 0.000 1.137 277 Y CA 1.569 59.345 58.100 -0.539 0.000 1.163 277 Y CB -0.261 37.697 38.460 -0.838 0.000 0.988 277 Y HN -0.002 nan 8.280 nan 0.000 0.518 278 L N 1.364 122.504 121.223 -0.138 0.000 2.376 278 L HA -0.125 4.215 4.340 -0.000 0.000 0.219 278 L C 1.538 178.306 176.870 -0.171 0.000 1.133 278 L CA 0.556 55.335 54.840 -0.102 0.000 0.816 278 L CB -0.734 41.374 42.059 0.080 0.000 0.933 278 L HN 0.209 nan 8.230 nan 0.000 0.449 279 K N 0.000 120.282 120.400 -0.197 0.000 2.780 279 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 279 K CA 0.000 56.188 56.287 -0.165 0.000 0.838 279 K CB 0.000 32.393 32.500 -0.179 0.000 1.064 279 K HN 0.000 nan 8.250 nan 0.000 0.543