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 3jqo_1_Y DATA FIRST_RESID 171 DATA SEQUENCE ETSEGSSALA KNLTPARLKA SRAGVXANPS LTVPKGKXIP cGTGTELDTT DATA SEQUENCE VPGQVScRVS QDVYSADGLV RLIDKGSWVD GQITGGIKDG QARVFVLWER DATA SEQUENCE IRNDQDGTIV NIDSAGTNSL GSAGIPGQVD AHXWERLRGA IXISLFSDTL DATA SEQUENCE TAXXXXXXXX XXXXXXXXXX XXXLASEALR SYXSIPPTLY DQQGDAVSIF DATA SEQUENCE VARDLDFSGV YTLADN 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 171 E HA 0.000 nan 4.350 nan 0.000 0.291 171 E C 0.000 176.600 176.600 0.000 0.000 1.382 171 E CA 0.000 56.400 56.400 0.000 0.000 0.976 171 E CB 0.000 29.700 29.700 0.000 0.000 0.812 172 T N -1.309 113.245 114.554 0.000 0.000 2.922 172 T HA 0.553 4.903 4.350 -0.001 0.000 0.285 172 T C 0.372 175.072 174.700 0.000 0.000 1.005 172 T CA -0.092 62.008 62.100 0.000 0.000 1.061 172 T CB 1.517 70.385 68.868 0.000 0.000 1.007 172 T HN 0.402 nan 8.240 nan 0.000 0.502 173 S N 1.700 117.400 115.700 0.000 0.000 2.563 173 S HA 0.000 4.470 4.470 -0.001 0.000 0.294 173 S C 1.233 175.833 174.600 0.000 0.000 1.279 173 S CA 0.004 58.204 58.200 0.000 0.000 1.069 173 S CB -0.180 63.020 63.200 0.000 0.000 0.828 173 S HN 0.845 nan 8.310 nan 0.000 0.497 174 E N 3.726 123.926 120.200 0.000 0.000 2.051 174 E HA -0.099 4.251 4.350 -0.001 0.000 0.192 174 E C 2.190 178.790 176.600 0.000 0.000 0.991 174 E CA 1.203 57.603 56.400 0.000 0.000 0.799 174 E CB -0.635 29.065 29.700 0.000 0.000 0.748 174 E HN 0.936 nan 8.360 nan 0.000 0.449 175 G N 0.514 109.314 108.800 0.000 0.000 2.446 175 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.217 175 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.217 175 G C 1.659 176.559 174.900 0.000 0.000 1.168 175 G CA 1.045 46.146 45.100 0.000 0.000 0.771 175 G HN 0.254 nan 8.290 nan 0.000 0.551 176 S N 0.113 115.813 115.700 0.000 0.000 2.370 176 S HA -0.109 4.361 4.470 -0.001 0.000 0.226 176 S C 2.708 177.308 174.600 0.000 0.000 1.033 176 S CA 1.868 60.068 58.200 0.000 0.000 1.011 176 S CB -0.336 62.865 63.200 0.000 0.000 0.852 176 S HN 0.337 nan 8.310 nan 0.000 0.457 177 S N 1.156 116.857 115.700 0.000 0.000 2.368 177 S HA 0.062 4.532 4.470 -0.001 0.000 0.224 177 S C 2.217 176.817 174.600 0.000 0.000 1.029 177 S CA 0.961 59.161 58.200 0.000 0.000 0.988 177 S CB -0.600 62.600 63.200 0.000 0.000 0.838 177 S HN 0.680 nan 8.310 nan 0.000 0.462 178 A N 1.357 124.178 122.820 0.000 0.000 1.902 178 A HA -0.063 4.257 4.320 -0.001 0.000 0.217 178 A C 2.118 179.703 177.584 0.000 0.000 1.181 178 A CA 1.408 53.445 52.037 0.000 0.000 0.623 178 A CB -0.651 18.349 19.000 0.000 0.000 0.818 178 A HN 0.431 nan 8.150 nan 0.000 0.443 179 L N -0.420 120.804 121.223 0.000 0.000 2.072 179 L HA 0.057 4.396 4.340 -0.001 0.000 0.205 179 L C 2.598 179.468 176.870 0.001 0.000 1.079 179 L CA 2.099 56.939 54.840 0.001 0.000 0.752 179 L CB -0.807 41.252 42.059 0.001 0.000 0.906 179 L HN 0.307 nan 8.230 nan 0.000 0.436 180 A N -0.465 122.355 122.820 0.001 0.000 1.933 180 A HA -0.262 4.058 4.320 -0.001 0.000 0.218 180 A C 2.463 180.048 177.584 0.001 0.000 1.175 180 A CA 1.993 54.031 52.037 0.001 0.000 0.628 180 A CB -0.623 18.378 19.000 0.001 0.000 0.814 180 A HN 0.515 nan 8.150 nan 0.000 0.444 181 K N -0.127 120.274 120.400 0.001 0.000 2.026 181 K HA -0.151 4.169 4.320 -0.001 0.000 0.208 181 K C 1.629 178.229 176.600 0.001 0.000 1.048 181 K CA 1.704 57.991 56.287 0.001 0.000 0.929 181 K CB -0.296 32.205 32.500 0.000 0.000 0.713 181 K HN 0.642 nan 8.250 nan 0.000 0.439 182 N N 0.301 119.001 118.700 0.001 0.000 2.443 182 N HA -0.096 4.643 4.740 -0.001 0.000 0.184 182 N C 1.061 176.572 175.510 0.001 0.000 1.037 182 N CA 0.447 53.498 53.050 0.001 0.000 0.896 182 N CB 0.073 38.561 38.487 0.001 0.000 0.959 182 N HN 0.162 nan 8.380 nan 0.000 0.442 183 L N 0.015 121.238 121.223 0.001 0.000 2.592 183 L HA 0.091 4.431 4.340 -0.001 0.000 0.227 183 L C -0.055 176.815 176.870 0.001 0.000 1.127 183 L CA 0.355 55.196 54.840 0.001 0.000 0.884 183 L CB 0.133 42.193 42.059 0.001 0.000 1.065 183 L HN -0.010 nan 8.230 nan 0.000 0.457 184 T N 2.057 116.612 114.554 0.001 0.000 2.947 184 T HA 0.342 4.691 4.350 -0.001 0.000 0.337 184 T C -2.096 172.605 174.700 0.002 0.000 1.139 184 T CA -1.035 61.066 62.100 0.001 0.000 0.992 184 T CB 1.050 69.918 68.868 0.001 0.000 1.043 184 T HN -0.009 nan 8.240 nan 0.000 0.498 185 P HA 0.487 nan 4.420 nan 0.000 0.276 185 P C -0.763 176.538 177.300 0.002 0.000 1.244 185 P CA -0.721 62.380 63.100 0.002 0.000 0.801 185 P CB 0.694 32.395 31.700 0.002 0.000 1.006 186 A N 3.247 126.068 122.820 0.002 0.000 2.410 186 A HA 0.168 4.488 4.320 -0.001 0.000 0.292 186 A C 0.603 178.189 177.584 0.003 0.000 1.232 186 A CA -0.438 51.601 52.037 0.002 0.000 0.893 186 A CB -0.379 18.622 19.000 0.002 0.000 1.131 186 A HN 0.312 nan 8.150 nan 0.000 0.530 187 R N 2.683 123.185 120.500 0.003 0.000 2.401 187 R HA 0.166 4.506 4.340 -0.001 0.000 0.299 187 R C -0.363 175.939 176.300 0.004 0.000 1.064 187 R CA 0.035 56.137 56.100 0.003 0.000 1.000 187 R CB 0.342 30.644 30.300 0.003 0.000 0.973 187 R HN 0.681 nan 8.270 nan 0.000 0.438 188 L N 3.743 124.968 121.223 0.004 0.000 2.380 188 L HA 0.209 4.549 4.340 -0.001 0.000 0.273 188 L C 0.885 177.758 176.870 0.006 0.000 1.138 188 L CA -0.134 54.709 54.840 0.005 0.000 0.832 188 L CB 0.371 42.434 42.059 0.006 0.000 1.124 188 L HN 0.287 nan 8.230 nan 0.000 0.454 189 K N 2.179 122.582 120.400 0.006 0.000 2.350 189 K HA 0.364 4.684 4.320 -0.001 0.000 0.279 189 K C 0.186 176.790 176.600 0.007 0.000 1.027 189 K CA -0.476 55.815 56.287 0.006 0.000 0.969 189 K CB 1.004 33.508 32.500 0.007 0.000 0.954 189 K HN 0.708 nan 8.250 nan 0.000 0.474 190 A N 2.006 124.830 122.820 0.007 0.000 2.475 190 A HA 0.094 4.413 4.320 -0.001 0.000 0.239 190 A C 0.111 177.700 177.584 0.008 0.000 1.087 190 A CA 0.090 52.131 52.037 0.007 0.000 0.779 190 A CB 0.522 19.526 19.000 0.007 0.000 1.036 190 A HN 0.575 nan 8.150 nan 0.000 0.506 191 S N -0.460 115.246 115.700 0.009 0.000 2.526 191 S HA 0.564 5.033 4.470 -0.001 0.000 0.293 191 S C -0.465 174.141 174.600 0.010 0.000 1.092 191 S CA -0.746 57.461 58.200 0.010 0.000 0.980 191 S CB 0.776 63.983 63.200 0.012 0.000 1.048 191 S HN 0.650 nan 8.310 nan 0.000 0.483 192 R N 2.310 122.816 120.500 0.010 0.000 2.265 192 R HA 0.583 4.922 4.340 -0.001 0.000 0.319 192 R C 0.207 176.514 176.300 0.011 0.000 1.006 192 R CA -0.404 55.702 56.100 0.010 0.000 0.880 192 R CB 1.315 31.621 30.300 0.009 0.000 1.077 192 R HN 0.734 nan 8.270 nan 0.000 0.454 193 A N 2.158 124.985 122.820 0.011 0.000 2.425 193 A HA 0.532 4.852 4.320 -0.001 0.000 0.242 193 A C 0.403 177.994 177.584 0.012 0.000 1.077 193 A CA 0.302 52.346 52.037 0.012 0.000 0.781 193 A CB 0.610 19.617 19.000 0.011 0.000 1.020 193 A HN 0.828 nan 8.150 nan 0.000 0.494 194 G N -1.520 107.288 108.800 0.013 0.000 3.135 194 G HA2 0.687 4.647 3.960 -0.001 0.000 0.278 194 G HA3 0.687 4.647 3.960 -0.001 0.000 0.278 194 G C -0.588 174.320 174.900 0.014 0.000 1.302 194 G CA 0.211 45.319 45.100 0.013 0.000 0.880 194 G HN 1.970 nan 8.290 nan 0.000 0.574 198 N N 1.266 119.990 118.700 0.040 0.000 2.813 198 N HA 0.266 5.006 4.740 -0.001 0.000 0.282 198 N C -2.360 173.181 175.510 0.053 0.000 1.748 198 N CA -0.948 52.131 53.050 0.048 0.000 0.860 198 N CB 1.765 40.288 38.487 0.060 0.000 1.204 198 N HN 0.317 nan 8.380 nan 0.000 0.490 199 P HA -0.063 nan 4.420 nan 0.000 0.219 199 P C 1.024 178.349 177.300 0.042 0.000 1.146 199 P CA 1.045 64.168 63.100 0.039 0.000 0.808 199 P CB 0.489 32.206 31.700 0.027 0.000 0.779 200 S N -0.690 115.034 115.700 0.040 0.000 2.522 200 S HA 0.122 4.591 4.470 -0.001 0.000 0.227 200 S C 1.455 176.083 174.600 0.046 0.000 0.986 200 S CA 0.496 58.718 58.200 0.036 0.000 0.929 200 S CB -0.360 62.858 63.200 0.029 0.000 0.769 200 S HN 0.178 nan 8.310 nan 0.000 0.529 201 L N 1.047 122.317 121.223 0.079 0.000 3.168 201 L HA 0.296 4.636 4.340 -0.001 0.000 0.277 201 L C -0.438 176.555 176.870 0.205 0.000 1.245 201 L CA -0.003 54.915 54.840 0.131 0.000 1.035 201 L CB 0.786 42.937 42.059 0.152 0.000 1.399 201 L HN 0.014 nan 8.230 nan 0.000 0.580 202 T N 0.158 114.804 114.554 0.153 0.000 2.848 202 T HA 0.413 4.763 4.350 -0.001 0.000 0.285 202 T C -0.173 174.614 174.700 0.145 0.000 0.995 202 T CA -0.318 61.893 62.100 0.186 0.000 0.970 202 T CB 2.898 71.834 68.868 0.114 0.000 0.976 202 T HN -0.283 nan 8.240 nan 0.000 0.441 203 V N 7.100 127.136 119.914 0.204 0.000 2.368 203 V HA 0.342 4.462 4.120 -0.001 0.000 0.266 203 V C -1.860 174.283 176.094 0.081 0.000 1.045 203 V CA -1.638 60.729 62.300 0.112 0.000 0.899 203 V CB 0.708 32.613 31.823 0.137 0.000 1.006 203 V HN 0.676 nan 8.190 nan 0.000 0.470 204 P HA 0.294 nan 4.420 nan 0.000 0.282 204 P C -0.579 176.711 177.300 -0.017 0.000 1.259 204 P CA -0.919 62.194 63.100 0.022 0.000 0.826 204 P CB 1.039 32.749 31.700 0.016 0.000 1.064 205 K N 0.516 120.917 120.400 0.003 0.000 2.578 205 K HA 0.085 4.404 4.320 -0.001 0.000 0.279 205 K C 1.264 177.786 176.600 -0.129 0.000 0.983 205 K CA 1.632 57.914 56.287 -0.008 0.000 1.078 205 K CB -0.789 31.759 32.500 0.079 0.000 0.852 205 K HN 0.919 nan 8.250 nan 0.000 0.490 206 G N 2.024 110.561 108.800 -0.437 0.000 2.213 206 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.236 206 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.236 206 G C 0.163 174.668 174.900 -0.658 0.000 0.991 206 G CA -0.028 44.610 45.100 -0.769 0.000 0.629 206 G HN 0.530 nan 8.290 nan 0.000 0.517 210 P HA 0.244 nan 4.420 nan 0.000 0.276 210 P C -0.774 176.428 177.300 -0.163 0.000 1.230 210 P CA -0.098 62.932 63.100 -0.116 0.000 0.776 210 P CB 1.777 33.427 31.700 -0.084 0.000 0.888 211 c N 2.441 120.937 118.600 -0.174 0.000 2.994 211 c HA 0.796 5.365 4.570 -0.001 0.000 0.305 211 c C 0.136 174.131 174.090 -0.157 0.000 1.251 211 c CA -0.232 55.960 56.329 -0.229 0.000 1.478 211 c CB 1.860 44.149 42.510 -0.368 0.000 1.922 211 c HN 0.729 nan 8.230 nan 0.000 0.472 212 G N 2.205 110.910 108.800 -0.160 0.000 2.574 212 G HA2 0.557 4.517 3.960 -0.001 0.000 0.306 212 G HA3 0.557 4.517 3.960 -0.001 0.000 0.306 212 G C -0.132 174.735 174.900 -0.054 0.000 1.334 212 G CA -0.048 44.995 45.100 -0.095 0.000 0.954 212 G HN 1.006 nan 8.290 nan 0.000 0.500 213 T N 0.478 115.047 114.554 0.025 0.000 2.940 213 T HA 0.392 4.742 4.350 -0.001 0.000 0.309 213 T C 1.473 176.258 174.700 0.141 0.000 1.056 213 T CA 0.305 62.478 62.100 0.123 0.000 1.137 213 T CB 1.856 70.810 68.868 0.144 0.000 0.976 213 T HN 0.502 nan 8.240 nan 0.000 0.547 214 G N 2.207 111.161 108.800 0.256 0.000 2.564 214 G HA2 0.178 4.138 3.960 -0.001 0.000 0.212 214 G HA3 0.178 4.138 3.960 -0.001 0.000 0.212 214 G C 0.723 175.748 174.900 0.208 0.000 1.199 214 G CA 0.228 45.519 45.100 0.318 0.000 0.832 214 G HN 1.067 nan 8.290 nan 0.000 0.565 215 T N 0.154 114.823 114.554 0.192 0.000 2.901 215 T HA 0.339 4.689 4.350 -0.001 0.000 0.301 215 T C 0.203 174.955 174.700 0.087 0.000 1.012 215 T CA -0.455 61.714 62.100 0.116 0.000 1.135 215 T CB 1.999 70.922 68.868 0.093 0.000 0.936 215 T HN 0.372 nan 8.240 nan 0.000 0.539 216 E N 1.486 121.727 120.200 0.068 0.000 2.442 216 E HA 0.236 4.586 4.350 -0.001 0.000 0.260 216 E C -0.688 175.924 176.600 0.019 0.000 1.148 216 E CA -0.498 55.924 56.400 0.037 0.000 0.976 216 E CB 0.414 30.175 29.700 0.102 0.000 0.967 216 E HN 0.695 nan 8.360 nan 0.000 0.454 217 L N 2.317 123.518 121.223 -0.036 0.000 2.431 217 L HA 0.523 4.863 4.340 -0.001 0.000 0.266 217 L C -1.810 175.074 176.870 0.024 0.000 0.978 217 L CA -0.666 54.161 54.840 -0.022 0.000 0.822 217 L CB 2.082 44.104 42.059 -0.061 0.000 1.310 217 L HN 0.540 nan 8.230 nan 0.000 0.409 218 D N 2.306 122.744 120.400 0.063 0.000 2.764 218 D HA 0.126 4.765 4.640 -0.001 0.000 0.227 218 D C 0.340 176.683 176.300 0.072 0.000 1.347 218 D CA 0.051 54.123 54.000 0.119 0.000 0.953 218 D CB 2.082 42.977 40.800 0.159 0.000 1.476 218 D HN 0.692 nan 8.370 nan 0.000 0.585 219 T N 0.233 114.828 114.554 0.069 0.000 3.215 219 T HA 0.001 4.350 4.350 -0.001 0.000 0.254 219 T C 1.425 176.153 174.700 0.047 0.000 1.149 219 T CA 0.705 62.833 62.100 0.046 0.000 1.042 219 T CB -0.211 68.683 68.868 0.043 0.000 0.966 219 T HN 0.264 nan 8.240 nan 0.000 0.534 220 T N 1.807 116.397 114.554 0.059 0.000 2.720 220 T HA 0.009 4.359 4.350 -0.001 0.000 0.268 220 T C 0.713 175.421 174.700 0.013 0.000 1.037 220 T CA 0.931 63.053 62.100 0.036 0.000 1.144 220 T CB -0.170 68.719 68.868 0.034 0.000 0.864 220 T HN 0.362 nan 8.240 nan 0.000 0.444 221 V N 2.745 122.668 119.914 0.015 0.000 2.540 221 V HA 0.381 4.500 4.120 -0.001 0.000 0.302 221 V C -2.391 173.705 176.094 0.003 0.000 1.035 221 V CA -2.237 60.065 62.300 0.004 0.000 0.873 221 V CB 1.690 33.515 31.823 0.004 0.000 0.992 221 V HN 0.121 nan 8.190 nan 0.000 0.428 222 P HA 0.548 nan 4.420 nan 0.000 0.271 222 P C 0.164 177.458 177.300 -0.010 0.000 1.218 222 P CA 0.326 63.423 63.100 -0.006 0.000 0.780 222 P CB 1.040 32.737 31.700 -0.005 0.000 0.901 223 G N 1.073 109.861 108.800 -0.020 0.000 2.510 223 G HA2 0.415 4.374 3.960 -0.001 0.000 0.277 223 G HA3 0.415 4.374 3.960 -0.001 0.000 0.277 223 G C -1.757 173.115 174.900 -0.047 0.000 1.223 223 G CA -0.503 44.582 45.100 -0.025 0.000 0.887 223 G HN 0.432 nan 8.290 nan 0.000 0.485 224 Q N -1.123 118.650 119.800 -0.045 0.000 2.351 224 Q HA 0.728 5.067 4.340 -0.001 0.000 0.273 224 Q C -0.428 175.533 176.000 -0.065 0.000 1.077 224 Q CA -0.737 55.029 55.803 -0.061 0.000 0.843 224 Q CB 2.793 31.513 28.738 -0.031 0.000 1.367 224 Q HN 0.755 nan 8.270 nan 0.000 0.449 225 V N -1.432 118.423 119.914 -0.098 0.000 3.078 225 V HA 0.932 5.052 4.120 -0.001 0.000 0.311 225 V C -0.752 175.417 176.094 0.125 0.000 1.138 225 V CA -1.007 61.264 62.300 -0.048 0.000 1.007 225 V CB 1.818 33.492 31.823 -0.248 0.000 1.045 225 V HN 0.848 nan 8.190 nan 0.000 0.432 226 S N 0.439 116.323 115.700 0.307 0.000 2.599 226 S HA 0.942 5.412 4.470 -0.001 0.000 0.294 226 S C -0.426 174.535 174.600 0.602 0.000 1.094 226 S CA -0.252 58.260 58.200 0.520 0.000 0.931 226 S CB 1.646 65.065 63.200 0.365 0.000 1.093 226 S HN 2.332 nan 8.310 nan 0.000 0.488 227 c N 0.536 119.408 118.600 0.453 0.000 3.239 227 c HA 0.881 5.451 4.570 -0.001 0.000 0.317 227 c C -0.855 173.162 174.090 -0.123 0.000 1.310 227 c CA -0.888 55.498 56.329 0.095 0.000 1.371 227 c CB 0.889 43.287 42.510 -0.187 0.000 1.714 227 c HN 1.280 nan 8.230 nan 0.000 0.473 228 R N 1.515 121.755 120.500 -0.433 0.000 2.494 228 R HA 0.692 5.032 4.340 -0.001 0.000 0.305 228 R C -0.881 175.158 176.300 -0.435 0.000 0.959 228 R CA -0.400 55.278 56.100 -0.704 0.000 0.864 228 R CB 1.548 31.141 30.300 -1.177 0.000 1.159 228 R HN 0.820 nan 8.270 nan 0.000 0.446 229 V N 3.807 123.505 119.914 -0.360 0.000 2.617 229 V HA -0.067 4.053 4.120 -0.001 0.000 0.304 229 V C 1.122 177.076 176.094 -0.234 0.000 1.040 229 V CA 0.681 62.824 62.300 -0.263 0.000 1.149 229 V CB 1.385 33.083 31.823 -0.208 0.000 0.914 229 V HN 0.971 nan 8.190 nan 0.000 0.487 230 S N 2.221 117.806 115.700 -0.191 0.000 2.458 230 S HA 0.062 4.531 4.470 -0.001 0.000 0.223 230 S C 0.525 175.052 174.600 -0.121 0.000 1.019 230 S CA 0.539 58.647 58.200 -0.153 0.000 0.937 230 S CB 0.076 63.200 63.200 -0.127 0.000 0.788 230 S HN 0.823 nan 8.310 nan 0.000 0.511 231 Q N 0.806 120.538 119.800 -0.114 0.000 2.482 231 Q HA 0.294 4.634 4.340 -0.001 0.000 0.286 231 Q C -2.035 173.909 176.000 -0.094 0.000 1.007 231 Q CA -0.728 55.025 55.803 -0.083 0.000 0.801 231 Q CB 1.179 29.885 28.738 -0.054 0.000 1.455 231 Q HN 0.030 nan 8.270 nan 0.000 0.398 232 D N 0.572 120.922 120.400 -0.083 0.000 2.382 232 D HA 0.278 4.917 4.640 -0.001 0.000 0.240 232 D C -0.493 175.730 176.300 -0.128 0.000 1.146 232 D CA 0.242 54.141 54.000 -0.168 0.000 0.897 232 D CB 0.977 41.629 40.800 -0.247 0.000 1.197 232 D HN 0.258 nan 8.370 nan 0.000 0.432 233 V N 2.175 121.947 119.914 -0.237 0.000 2.540 233 V HA 0.251 4.371 4.120 -0.001 0.000 0.302 233 V C -0.627 175.299 176.094 -0.280 0.000 1.035 233 V CA -0.769 61.446 62.300 -0.141 0.000 0.873 233 V CB 1.038 32.792 31.823 -0.114 0.000 0.992 233 V HN 0.399 nan 8.190 nan 0.000 0.428 234 Y N 1.475 121.698 120.300 -0.129 0.000 2.458 234 Y HA 0.481 5.030 4.550 -0.001 0.000 0.322 234 Y C 1.320 177.150 175.900 -0.116 0.000 1.259 234 Y CA -0.351 57.669 58.100 -0.134 0.000 1.302 234 Y CB 1.424 39.820 38.460 -0.107 0.000 1.314 234 Y HN 0.757 nan 8.280 nan 0.000 0.509 235 S N 0.305 116.036 115.700 0.050 0.000 2.592 235 S HA 0.100 4.570 4.470 -0.001 0.000 0.256 235 S C 1.367 175.990 174.600 0.039 0.000 1.369 235 S CA -0.294 57.919 58.200 0.021 0.000 0.984 235 S CB 0.529 63.741 63.200 0.020 0.000 0.919 235 S HN 0.889 nan 8.310 nan 0.000 0.576 236 A N 0.913 123.753 122.820 0.032 0.000 2.042 236 A HA -0.186 4.134 4.320 -0.001 0.000 0.222 236 A C 1.533 179.125 177.584 0.014 0.000 1.167 236 A CA 1.986 54.037 52.037 0.022 0.000 0.649 236 A CB -1.096 17.920 19.000 0.027 0.000 0.809 236 A HN 0.969 nan 8.150 nan 0.000 0.457 237 D N -3.842 116.567 120.400 0.016 0.000 2.398 237 D HA 0.342 4.981 4.640 -0.001 0.000 0.210 237 D C 1.113 177.406 176.300 -0.012 0.000 1.094 237 D CA 0.821 54.822 54.000 0.001 0.000 0.839 237 D CB -0.438 40.364 40.800 0.003 0.000 0.963 237 D HN 0.814 nan 8.370 nan 0.000 0.506 238 G N 0.532 109.336 108.800 0.006 0.000 2.157 238 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.248 238 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.248 238 G C 0.808 175.673 174.900 -0.057 0.000 0.979 238 G CA 0.494 45.574 45.100 -0.034 0.000 0.650 238 G HN 0.397 nan 8.290 nan 0.000 0.529 239 L N -0.670 120.568 121.223 0.026 0.000 2.408 239 L HA 0.322 4.662 4.340 -0.001 0.000 0.215 239 L C 0.814 177.761 176.870 0.128 0.000 1.081 239 L CA 0.448 55.304 54.840 0.027 0.000 0.840 239 L CB 0.273 42.335 42.059 0.006 0.000 1.002 239 L HN 0.125 nan 8.230 nan 0.000 0.468 240 V N 0.456 120.463 119.914 0.154 0.000 2.495 240 V HA 0.312 4.432 4.120 -0.001 0.000 0.298 240 V C 0.113 176.167 176.094 -0.067 0.000 1.031 240 V CA -0.786 61.546 62.300 0.054 0.000 0.871 240 V CB 2.016 33.811 31.823 -0.046 0.000 0.988 240 V HN 0.161 nan 8.190 nan 0.000 0.432 241 R N 3.101 123.383 120.500 -0.364 0.000 2.370 241 R HA 0.387 4.726 4.340 -0.001 0.000 0.309 241 R C 0.039 175.940 176.300 -0.664 0.000 1.059 241 R CA 0.109 55.672 56.100 -0.895 0.000 0.981 241 R CB 0.393 30.218 30.300 -0.791 0.000 0.972 241 R HN 0.780 nan 8.270 nan 0.000 0.437 242 L N 4.538 125.364 121.223 -0.661 0.000 2.641 242 L HA 0.279 4.619 4.340 -0.001 0.000 0.207 242 L C 0.340 176.787 176.870 -0.704 0.000 1.049 242 L CA 0.006 54.378 54.840 -0.780 0.000 0.866 242 L CB 0.388 41.886 42.059 -0.935 0.000 1.264 242 L HN 0.559 nan 8.230 nan 0.000 0.483 243 I N 1.170 121.455 120.570 -0.475 0.000 2.306 243 I HA 0.151 4.321 4.170 -0.001 0.000 0.288 243 I C -0.920 175.052 176.117 -0.242 0.000 1.036 243 I CA -0.478 60.675 61.300 -0.246 0.000 1.221 243 I CB 1.084 39.009 38.000 -0.125 0.000 1.385 243 I HN -0.008 nan 8.210 nan 0.000 0.472 244 D N 6.612 126.900 120.400 -0.186 0.000 2.304 244 D HA 0.079 4.719 4.640 -0.001 0.000 0.250 244 D C 0.218 176.426 176.300 -0.154 0.000 1.107 244 D CA -0.314 53.575 54.000 -0.185 0.000 0.885 244 D CB 1.031 41.752 40.800 -0.132 0.000 1.192 244 D HN 0.321 nan 8.370 nan 0.000 0.436 245 K N 0.886 121.190 120.400 -0.160 0.000 2.504 245 K HA 0.091 4.411 4.320 -0.001 0.000 0.278 245 K C 0.985 177.495 176.600 -0.150 0.000 1.025 245 K CA 0.991 57.189 56.287 -0.148 0.000 1.093 245 K CB -0.027 32.399 32.500 -0.123 0.000 0.873 245 K HN 0.652 nan 8.250 nan 0.000 0.483 246 G N 2.191 110.871 108.800 -0.200 0.000 2.176 246 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.232 246 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.232 246 G C -0.076 174.661 174.900 -0.272 0.000 0.986 246 G CA 0.141 45.096 45.100 -0.242 0.000 0.643 246 G HN 0.639 nan 8.290 nan 0.000 0.522 247 S N -0.295 115.287 115.700 -0.197 0.000 2.585 247 S HA 0.485 4.954 4.470 -0.001 0.000 0.273 247 S C -0.057 174.431 174.600 -0.186 0.000 1.339 247 S CA -0.020 58.119 58.200 -0.102 0.000 1.028 247 S CB 0.656 63.836 63.200 -0.033 0.000 0.906 247 S HN 0.336 nan 8.310 nan 0.000 0.528 248 W N 1.050 122.345 121.300 -0.008 0.000 2.438 248 W HA 0.543 5.203 4.660 -0.000 0.000 0.324 248 W C -0.785 175.734 176.519 0.001 0.000 1.119 248 W CA -0.578 56.765 57.345 -0.004 0.000 1.221 248 W CB 0.943 30.415 29.460 0.019 0.000 1.253 248 W HN 0.269 nan 8.180 nan 0.000 0.555 249 V N 3.596 123.676 119.914 0.276 0.000 2.555 249 V HA 0.300 4.420 4.120 -0.001 0.000 0.302 249 V C -0.224 176.111 176.094 0.401 0.000 1.038 249 V CA -1.010 61.418 62.300 0.212 0.000 0.887 249 V CB 1.512 33.286 31.823 -0.081 0.000 0.991 249 V HN 0.541 nan 8.190 nan 0.000 0.434 250 D N 2.833 123.454 120.400 0.369 0.000 2.256 250 D HA 0.708 5.348 4.640 -0.001 0.000 0.246 250 D C -0.133 176.369 176.300 0.337 0.000 1.042 250 D CA -0.301 53.899 54.000 0.333 0.000 0.841 250 D CB 2.900 43.801 40.800 0.169 0.000 1.223 250 D HN 0.704 nan 8.370 nan 0.000 0.470 251 G N 0.846 109.743 108.800 0.162 0.000 2.827 251 G HA2 0.572 4.531 3.960 -0.001 0.000 0.296 251 G HA3 0.572 4.531 3.960 -0.001 0.000 0.296 251 G C -1.677 173.076 174.900 -0.244 0.000 1.362 251 G CA -0.882 44.135 45.100 -0.140 0.000 0.809 251 G HN 0.694 nan 8.290 nan 0.000 0.522 252 Q N -1.115 118.490 119.800 -0.325 0.000 2.377 252 Q HA 0.646 4.986 4.340 -0.001 0.000 0.279 252 Q C -1.735 174.128 176.000 -0.228 0.000 1.049 252 Q CA -0.907 54.774 55.803 -0.203 0.000 0.825 252 Q CB 2.487 31.169 28.738 -0.093 0.000 1.401 252 Q HN 0.477 nan 8.270 nan 0.000 0.404 253 I N 2.253 122.733 120.570 -0.151 0.000 2.420 253 I HA 0.267 4.436 4.170 -0.001 0.000 0.282 253 I C 0.340 176.439 176.117 -0.029 0.000 1.019 253 I CA -0.675 60.566 61.300 -0.098 0.000 1.130 253 I CB 1.867 39.804 38.000 -0.106 0.000 1.262 253 I HN 0.958 nan 8.210 nan 0.000 0.454 254 T N 0.294 114.858 114.554 0.017 0.000 3.044 254 T HA 0.404 4.753 4.350 -0.001 0.000 0.260 254 T C 0.536 175.246 174.700 0.017 0.000 1.019 254 T CA -0.229 61.880 62.100 0.014 0.000 0.921 254 T CB 0.574 69.453 68.868 0.018 0.000 1.053 254 T HN 0.623 nan 8.240 nan 0.000 0.533 255 G N -0.700 108.118 108.800 0.030 0.000 2.798 255 G HA2 0.703 4.662 3.960 -0.001 0.000 0.286 255 G HA3 0.703 4.662 3.960 -0.001 0.000 0.286 255 G C -0.369 174.546 174.900 0.025 0.000 1.389 255 G CA -0.399 44.712 45.100 0.019 0.000 0.894 255 G HN 0.411 nan 8.290 nan 0.000 0.488 256 G N -1.328 107.484 108.800 0.020 0.000 2.990 256 G HA2 0.680 4.640 3.960 -0.001 0.000 0.208 256 G HA3 0.680 4.640 3.960 -0.001 0.000 0.208 256 G C -0.236 174.682 174.900 0.030 0.000 1.334 256 G CA -0.489 44.627 45.100 0.026 0.000 1.024 256 G HN 1.161 nan 8.290 nan 0.000 0.574 257 I N -2.802 117.787 120.570 0.033 0.000 2.822 257 I HA 0.811 4.980 4.170 -0.001 0.000 0.312 257 I C -0.602 175.528 176.117 0.023 0.000 1.011 257 I CA -1.109 60.210 61.300 0.031 0.000 1.105 257 I CB 2.181 40.203 38.000 0.037 0.000 1.291 257 I HN 0.178 nan 8.210 nan 0.000 0.474 258 K N 1.409 121.821 120.400 0.019 0.000 2.166 258 K HA 0.336 4.656 4.320 -0.001 0.000 0.245 258 K C -1.056 175.554 176.600 0.018 0.000 0.967 258 K CA -0.723 55.572 56.287 0.013 0.000 0.863 258 K CB 0.927 33.434 32.500 0.011 0.000 1.107 258 K HN 0.527 nan 8.250 nan 0.000 0.436 259 D N 0.661 121.071 120.400 0.016 0.000 2.533 259 D HA 0.100 4.740 4.640 -0.001 0.000 0.236 259 D C 0.981 177.301 176.300 0.032 0.000 1.137 259 D CA 1.636 55.653 54.000 0.028 0.000 0.867 259 D CB 0.843 41.668 40.800 0.041 0.000 1.170 259 D HN 0.759 nan 8.370 nan 0.000 0.474 260 G N 2.182 111.001 108.800 0.033 0.000 2.159 260 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.227 260 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.227 260 G C 0.070 174.986 174.900 0.027 0.000 0.986 260 G CA -0.289 44.829 45.100 0.030 0.000 0.651 260 G HN 0.521 nan 8.290 nan 0.000 0.523 261 Q N -1.121 118.696 119.800 0.027 0.000 2.372 261 Q HA 0.713 5.052 4.340 -0.001 0.000 0.273 261 Q C 0.042 176.060 176.000 0.030 0.000 1.078 261 Q CA -0.235 55.585 55.803 0.028 0.000 0.806 261 Q CB 2.252 31.007 28.738 0.029 0.000 1.332 261 Q HN 0.775 nan 8.270 nan 0.000 0.435 262 A N 2.330 125.168 122.820 0.031 0.000 2.592 262 A HA 0.350 4.670 4.320 -0.001 0.000 0.290 262 A C -0.282 177.320 177.584 0.031 0.000 0.998 262 A CA -0.232 51.824 52.037 0.031 0.000 0.983 262 A CB 0.255 19.272 19.000 0.029 0.000 1.240 262 A HN 0.717 nan 8.150 nan 0.000 0.535 263 R N -2.151 118.369 120.500 0.034 0.000 2.663 263 R HA 0.763 5.102 4.340 -0.001 0.000 0.267 263 R C -1.981 174.345 176.300 0.043 0.000 1.038 263 R CA -0.645 55.475 56.100 0.034 0.000 0.886 263 R CB 1.564 31.885 30.300 0.035 0.000 1.249 263 R HN 0.241 nan 8.270 nan 0.000 0.463 264 V N 2.591 122.529 119.914 0.040 0.000 2.789 264 V HA 0.533 4.652 4.120 -0.001 0.000 0.311 264 V C -0.988 175.148 176.094 0.070 0.000 1.073 264 V CA -1.014 61.321 62.300 0.059 0.000 0.921 264 V CB 1.776 33.620 31.823 0.036 0.000 1.009 264 V HN 0.707 nan 8.190 nan 0.000 0.426 265 F N 6.399 126.333 119.950 -0.028 0.000 2.578 265 F HA 0.489 5.015 4.527 -0.001 0.000 0.376 265 F C -0.222 175.530 175.800 -0.080 0.000 1.085 265 F CA 0.586 58.563 58.000 -0.038 0.000 1.260 265 F CB 0.715 39.694 39.000 -0.036 0.000 1.095 265 F HN 0.305 nan 8.300 nan 0.000 0.573 266 V N 7.806 127.198 119.914 -0.870 0.000 2.623 266 V HA 0.276 4.396 4.120 -0.001 0.000 0.304 266 V C -1.066 174.438 176.094 -0.983 0.000 1.054 266 V CA -0.943 60.905 62.300 -0.754 0.000 0.882 266 V CB 1.527 32.992 31.823 -0.597 0.000 1.002 266 V HN 0.666 nan 8.190 nan 0.000 0.424 267 L N 5.314 126.126 121.223 -0.684 0.000 2.264 267 L HA 0.577 4.917 4.340 -0.001 0.000 0.287 267 L C -0.954 175.722 176.870 -0.325 0.000 1.039 267 L CA -0.401 54.210 54.840 -0.382 0.000 0.829 267 L CB 0.449 42.471 42.059 -0.062 0.000 1.211 267 L HN 0.656 nan 8.230 nan 0.000 0.427 268 W N 4.973 126.232 121.300 -0.069 0.000 2.322 268 W HA 0.303 4.962 4.660 -0.001 0.000 0.307 268 W C 1.174 177.700 176.519 0.012 0.000 1.220 268 W CA -0.219 57.116 57.345 -0.017 0.000 1.210 268 W CB 1.180 30.634 29.460 -0.010 0.000 1.223 268 W HN 0.671 nan 8.180 nan 0.000 0.511 269 E N 2.256 122.618 120.200 0.269 0.000 2.075 269 E HA 0.089 4.439 4.350 -0.001 0.000 0.193 269 E C 0.390 177.080 176.600 0.149 0.000 0.950 269 E CA 0.208 56.705 56.400 0.161 0.000 0.859 269 E CB 0.318 30.081 29.700 0.105 0.000 0.846 269 E HN 0.364 nan 8.360 nan 0.000 0.467 270 R N 0.618 121.213 120.500 0.158 0.000 2.670 270 R HA 0.448 4.787 4.340 -0.001 0.000 0.289 270 R C -1.132 175.249 176.300 0.135 0.000 0.965 270 R CA -0.520 55.652 56.100 0.119 0.000 0.899 270 R CB 1.233 31.586 30.300 0.088 0.000 1.173 270 R HN 0.087 nan 8.270 nan 0.000 0.456 271 I N 3.366 123.999 120.570 0.105 0.000 2.392 271 I HA 0.414 4.583 4.170 -0.001 0.000 0.295 271 I C -0.001 176.186 176.117 0.117 0.000 0.985 271 I CA -0.715 60.650 61.300 0.108 0.000 1.221 271 I CB 1.690 39.751 38.000 0.102 0.000 1.366 271 I HN 0.478 nan 8.210 nan 0.000 0.467 272 R N 5.153 125.738 120.500 0.140 0.000 2.483 272 R HA 0.255 4.594 4.340 -0.001 0.000 0.303 272 R C -0.937 175.452 176.300 0.147 0.000 0.987 272 R CA -0.647 55.535 56.100 0.138 0.000 0.881 272 R CB 1.205 31.591 30.300 0.144 0.000 1.177 272 R HN 0.624 nan 8.270 nan 0.000 0.451 273 N N 3.216 121.991 118.700 0.124 0.000 2.408 273 N HA -0.021 4.719 4.740 -0.001 0.000 0.257 273 N C -0.205 175.371 175.510 0.110 0.000 1.064 273 N CA -0.117 52.998 53.050 0.108 0.000 0.952 273 N CB 1.458 40.016 38.487 0.118 0.000 1.093 273 N HN 0.675 nan 8.380 nan 0.000 0.490 274 D N 2.514 122.987 120.400 0.121 0.000 2.349 274 D HA -0.070 4.570 4.640 -0.001 0.000 0.215 274 D C 0.918 177.269 176.300 0.085 0.000 1.016 274 D CA 0.839 54.914 54.000 0.125 0.000 0.870 274 D CB 0.127 41.042 40.800 0.192 0.000 0.917 274 D HN 0.554 nan 8.370 nan 0.000 0.524 275 Q N -0.557 119.284 119.800 0.068 0.000 2.163 275 Q HA -0.040 4.300 4.340 -0.001 0.000 0.198 275 Q C 0.888 176.922 176.000 0.056 0.000 0.954 275 Q CA 1.198 57.032 55.803 0.051 0.000 0.851 275 Q CB 0.273 29.031 28.738 0.035 0.000 0.928 275 Q HN 0.226 nan 8.270 nan 0.000 0.459 276 D N -2.038 118.404 120.400 0.071 0.000 2.469 276 D HA 0.097 4.736 4.640 -0.001 0.000 0.240 276 D C 0.961 177.300 176.300 0.066 0.000 1.087 276 D CA 1.006 55.056 54.000 0.082 0.000 0.876 276 D CB 0.877 41.753 40.800 0.127 0.000 1.160 276 D HN 0.275 nan 8.370 nan 0.000 0.497 277 G N 0.258 109.096 108.800 0.064 0.000 2.199 277 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.254 277 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.254 277 G C 0.518 175.442 174.900 0.040 0.000 0.982 277 G CA 0.613 45.740 45.100 0.046 0.000 0.632 277 G HN 0.340 nan 8.290 nan 0.000 0.529 278 T N 2.010 116.599 114.554 0.059 0.000 2.902 278 T HA 0.472 4.821 4.350 -0.001 0.000 0.301 278 T C 0.696 175.439 174.700 0.071 0.000 1.012 278 T CA 0.987 63.116 62.100 0.049 0.000 1.151 278 T CB 0.698 69.639 68.868 0.121 0.000 0.946 278 T HN 0.963 nan 8.240 nan 0.000 0.542 279 I N 0.277 120.859 120.570 0.019 0.000 2.608 279 I HA 0.879 5.049 4.170 -0.001 0.000 0.295 279 I C -0.859 175.230 176.117 -0.047 0.000 1.049 279 I CA -1.359 59.951 61.300 0.017 0.000 1.063 279 I CB 2.113 40.118 38.000 0.009 0.000 1.248 279 I HN 0.354 nan 8.210 nan 0.000 0.424 280 V N 4.230 124.124 119.914 -0.033 0.000 2.733 280 V HA 0.434 4.554 4.120 -0.001 0.000 0.306 280 V C -1.078 174.999 176.094 -0.028 0.000 1.084 280 V CA -0.444 61.793 62.300 -0.105 0.000 0.905 280 V CB 2.214 33.877 31.823 -0.267 0.000 1.010 280 V HN 0.810 nan 8.190 nan 0.000 0.424 281 N N 5.952 124.634 118.700 -0.030 0.000 2.402 281 N HA 0.253 4.992 4.740 -0.001 0.000 0.259 281 N C 1.095 176.619 175.510 0.023 0.000 1.167 281 N CA 0.103 53.160 53.050 0.013 0.000 0.949 281 N CB 1.074 39.565 38.487 0.008 0.000 1.212 281 N HN 0.830 nan 8.380 nan 0.000 0.493 282 I N -1.731 118.875 120.570 0.060 0.000 2.876 282 I HA 0.057 4.226 4.170 -0.001 0.000 0.264 282 I C -0.472 175.704 176.117 0.099 0.000 1.204 282 I CA 0.108 61.453 61.300 0.076 0.000 1.485 282 I CB -0.073 37.982 38.000 0.092 0.000 1.103 282 I HN 0.041 nan 8.210 nan 0.000 0.446 283 D N 2.892 123.358 120.400 0.109 0.000 2.810 283 D HA -0.153 4.487 4.640 -0.001 0.000 0.224 283 D C -0.293 176.092 176.300 0.141 0.000 1.222 283 D CA 0.876 54.946 54.000 0.116 0.000 0.698 283 D CB -0.794 40.059 40.800 0.088 0.000 0.961 283 D HN 0.476 nan 8.370 nan 0.000 0.403 284 S N -0.702 115.104 115.700 0.176 0.000 2.599 284 S HA 0.813 5.282 4.470 -0.001 0.000 0.294 284 S C -0.032 174.686 174.600 0.197 0.000 1.094 284 S CA -0.469 57.849 58.200 0.197 0.000 0.931 284 S CB 2.217 65.539 63.200 0.202 0.000 1.093 284 S HN 0.402 nan 8.310 nan 0.000 0.488 285 A N 1.203 124.119 122.820 0.160 0.000 2.331 285 A HA 0.705 5.024 4.320 -0.001 0.000 0.283 285 A C 0.654 178.337 177.584 0.164 0.000 1.142 285 A CA -0.293 51.746 52.037 0.004 0.000 0.812 285 A CB -0.092 18.904 19.000 -0.008 0.000 1.074 285 A HN 0.890 nan 8.150 nan 0.000 0.497 286 G N 0.576 109.468 108.800 0.154 0.000 2.539 286 G HA2 0.520 4.479 3.960 -0.001 0.000 0.258 286 G HA3 0.520 4.479 3.960 -0.001 0.000 0.258 286 G C 0.171 175.166 174.900 0.159 0.000 1.202 286 G CA 0.556 45.883 45.100 0.379 0.000 0.851 286 G HN 1.422 nan 8.290 nan 0.000 0.556 287 T N -1.526 113.129 114.554 0.169 0.000 2.787 287 T HA 0.413 4.763 4.350 -0.001 0.000 0.297 287 T C -0.012 174.742 174.700 0.090 0.000 1.221 287 T CA -1.042 61.124 62.100 0.110 0.000 1.006 287 T CB 1.307 70.251 68.868 0.126 0.000 1.328 287 T HN 0.387 nan 8.240 nan 0.000 0.509 288 N N 0.807 119.547 118.700 0.067 0.000 2.174 288 N HA 0.024 4.764 4.740 -0.001 0.000 0.229 288 N C 1.494 177.030 175.510 0.043 0.000 1.259 288 N CA 0.454 53.533 53.050 0.050 0.000 0.859 288 N CB 0.106 38.621 38.487 0.047 0.000 1.086 288 N HN 0.669 nan 8.380 nan 0.000 0.446 289 S N 0.338 116.054 115.700 0.026 0.000 2.440 289 S HA -0.069 4.401 4.470 -0.001 0.000 0.238 289 S C 1.509 176.123 174.600 0.024 0.000 1.010 289 S CA 0.782 58.991 58.200 0.016 0.000 0.972 289 S CB -0.027 63.177 63.200 0.007 0.000 0.774 289 S HN 0.431 nan 8.310 nan 0.000 0.501 290 L N -0.063 121.181 121.223 0.034 0.000 2.728 290 L HA 0.304 4.643 4.340 -0.001 0.000 0.238 290 L C 1.578 178.486 176.870 0.063 0.000 1.143 290 L CA 0.296 55.159 54.840 0.040 0.000 0.937 290 L CB 0.220 42.298 42.059 0.032 0.000 1.225 290 L HN 0.469 nan 8.230 nan 0.000 0.507 291 G N -0.101 108.748 108.800 0.082 0.000 2.194 291 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.236 291 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.236 291 G C 0.442 175.408 174.900 0.110 0.000 0.987 291 G CA 0.321 45.502 45.100 0.134 0.000 0.635 291 G HN 0.443 nan 8.290 nan 0.000 0.520 292 S N 0.384 116.125 115.700 0.068 0.000 2.593 292 S HA 0.725 5.194 4.470 -0.001 0.000 0.269 292 S C 0.719 175.343 174.600 0.040 0.000 1.334 292 S CA 0.614 58.839 58.200 0.042 0.000 1.015 292 S CB 1.721 64.942 63.200 0.035 0.000 0.912 292 S HN 1.940 nan 8.310 nan 0.000 0.541 293 A N 1.762 124.597 122.820 0.025 0.000 2.440 293 A HA 0.627 4.946 4.320 -0.001 0.000 0.251 293 A C 1.132 178.746 177.584 0.051 0.000 1.089 293 A CA 0.195 52.254 52.037 0.035 0.000 0.779 293 A CB -1.221 17.802 19.000 0.038 0.000 1.022 293 A HN 2.505 nan 8.150 nan 0.000 0.492 294 G N 0.679 109.504 108.800 0.041 0.000 2.733 294 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.686 294 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.686 294 G C -0.446 174.473 174.900 0.033 0.000 1.373 294 G CA -0.351 44.764 45.100 0.026 0.000 0.838 294 G HN 1.063 nan 8.290 nan 0.000 0.588 295 I N 2.657 123.239 120.570 0.020 0.000 2.352 295 I HA 0.212 4.381 4.170 -0.001 0.000 0.290 295 I C -1.741 174.389 176.117 0.021 0.000 1.036 295 I CA -1.752 59.568 61.300 0.033 0.000 1.336 295 I CB 1.454 39.474 38.000 0.033 0.000 1.407 295 I HN 0.192 nan 8.210 nan 0.000 0.497 296 P HA 0.175 nan 4.420 nan 0.000 0.269 296 P C -0.021 177.281 177.300 0.003 0.000 1.209 296 P CA -0.012 63.099 63.100 0.018 0.000 0.776 296 P CB 0.913 32.625 31.700 0.020 0.000 0.876 297 G N 0.891 109.696 108.800 0.009 0.000 2.749 297 G HA2 0.395 4.354 3.960 -0.001 0.000 0.300 297 G HA3 0.395 4.354 3.960 -0.001 0.000 0.300 297 G C -1.710 173.214 174.900 0.039 0.000 1.352 297 G CA -0.586 44.514 45.100 0.001 0.000 0.789 297 G HN 0.393 nan 8.290 nan 0.000 0.509 298 Q N -0.192 119.658 119.800 0.084 0.000 2.290 298 Q HA 0.535 4.874 4.340 -0.001 0.000 0.259 298 Q C -0.624 175.436 176.000 0.100 0.000 0.941 298 Q CA -0.571 55.301 55.803 0.114 0.000 0.912 298 Q CB 2.622 31.482 28.738 0.203 0.000 1.244 298 Q HN 0.249 nan 8.270 nan 0.000 0.441 299 V N 2.471 122.417 119.914 0.053 0.000 2.509 299 V HA 0.133 4.253 4.120 -0.001 0.000 0.284 299 V C -0.244 175.837 176.094 -0.022 0.000 1.047 299 V CA -0.351 61.964 62.300 0.024 0.000 0.952 299 V CB 1.525 33.358 31.823 0.017 0.000 0.988 299 V HN 0.696 nan 8.190 nan 0.000 0.469 300 D N 3.613 123.963 120.400 -0.084 0.000 2.414 300 D HA 0.502 5.141 4.640 -0.001 0.000 0.232 300 D C 0.544 176.630 176.300 -0.357 0.000 1.070 300 D CA -0.315 53.536 54.000 -0.248 0.000 0.839 300 D CB 2.008 42.599 40.800 -0.349 0.000 1.079 300 D HN 0.519 nan 8.370 nan 0.000 0.521 301 A N 3.681 126.366 122.820 -0.226 0.000 2.169 301 A HA 0.108 4.427 4.320 -0.001 0.000 0.212 301 A C 0.514 178.046 177.584 -0.085 0.000 1.153 301 A CA 0.705 52.676 52.037 -0.110 0.000 0.756 301 A CB -0.827 18.165 19.000 -0.014 0.000 0.813 301 A HN 0.900 nan 8.150 nan 0.000 0.471 305 E N 1.586 121.729 120.200 -0.095 0.000 2.160 305 E HA -0.153 4.197 4.350 -0.001 0.000 0.195 305 E C 1.764 178.245 176.600 -0.199 0.000 0.991 305 E CA 1.862 58.110 56.400 -0.254 0.000 0.810 305 E CB -0.338 29.310 29.700 -0.086 0.000 0.742 305 E HN 0.197 nan 8.360 nan 0.000 0.466 306 R N -0.481 119.977 120.500 -0.070 0.000 2.235 306 R HA 0.018 4.357 4.340 -0.001 0.000 0.213 306 R C 1.004 177.341 176.300 0.062 0.000 1.059 306 R CA 0.490 56.568 56.100 -0.037 0.000 0.997 306 R CB 0.155 30.370 30.300 -0.141 0.000 0.884 306 R HN 0.086 nan 8.270 nan 0.000 0.462 307 L N -0.345 120.867 121.223 -0.018 0.000 2.717 307 L HA 0.127 4.466 4.340 -0.001 0.000 0.239 307 L C 2.070 178.810 176.870 -0.218 0.000 1.086 307 L CA 0.802 55.630 54.840 -0.020 0.000 0.897 307 L CB -0.116 42.002 42.059 0.098 0.000 1.214 307 L HN 0.032 nan 8.230 nan 0.000 0.508 308 R N -0.537 119.622 120.500 -0.568 0.000 2.127 308 R HA -0.081 4.258 4.340 -0.001 0.000 0.238 308 R C 1.886 177.953 176.300 -0.388 0.000 1.134 308 R CA 1.551 57.141 56.100 -0.850 0.000 0.975 308 R CB -1.068 28.273 30.300 -1.598 0.000 0.865 308 R HN 0.231 nan 8.270 nan 0.000 0.447 309 G N 1.151 109.792 108.800 -0.265 0.000 2.524 309 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.215 309 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.215 309 G C 1.734 176.561 174.900 -0.122 0.000 1.239 309 G CA 1.164 46.176 45.100 -0.146 0.000 0.798 309 G HN 0.481 nan 8.290 nan 0.000 0.557 310 A N 0.531 123.291 122.820 -0.100 0.000 1.892 310 A HA 0.031 4.351 4.320 -0.001 0.000 0.218 310 A C 1.660 179.175 177.584 -0.116 0.000 1.188 310 A CA 0.881 52.867 52.037 -0.085 0.000 0.631 310 A CB -0.492 18.475 19.000 -0.055 0.000 0.822 310 A HN 0.408 nan 8.150 nan 0.000 0.447 314 S N 2.456 117.980 115.700 -0.293 0.000 2.383 314 S HA -0.128 4.342 4.470 -0.001 0.000 0.229 314 S C 1.929 176.405 174.600 -0.208 0.000 1.030 314 S CA 1.171 59.266 58.200 -0.175 0.000 1.002 314 S CB -0.585 62.550 63.200 -0.108 0.000 0.829 314 S HN 0.408 nan 8.310 nan 0.000 0.467 315 L N -0.167 120.849 121.223 -0.345 0.000 2.081 315 L HA -0.117 4.222 4.340 -0.001 0.000 0.212 315 L C 2.466 179.254 176.870 -0.136 0.000 1.080 315 L CA 1.736 56.426 54.840 -0.251 0.000 0.754 315 L CB -0.819 41.089 42.059 -0.251 0.000 0.893 315 L HN 0.340 nan 8.230 nan 0.000 0.433 316 F N 0.247 120.209 119.950 0.020 0.000 2.022 316 F HA -0.216 4.310 4.527 -0.001 0.000 0.293 316 F C 3.004 178.811 175.800 0.012 0.000 1.142 316 F CA 1.055 59.064 58.000 0.015 0.000 1.177 316 F CB -1.793 37.214 39.000 0.012 0.000 0.982 316 F HN 0.139 nan 8.300 nan 0.000 0.473 317 S N 0.352 116.146 115.700 0.156 0.000 2.414 317 S HA -0.336 4.134 4.470 -0.001 0.000 0.241 317 S C 1.701 176.334 174.600 0.054 0.000 1.079 317 S CA 2.178 60.428 58.200 0.084 0.000 1.087 317 S CB -1.026 62.197 63.200 0.039 0.000 0.927 317 S HN 0.407 nan 8.310 nan 0.000 0.456 318 D N 1.613 122.032 120.400 0.031 0.000 2.077 318 D HA -0.029 4.610 4.640 -0.001 0.000 0.196 318 D C 2.500 178.826 176.300 0.045 0.000 0.986 318 D CA 2.292 56.307 54.000 0.025 0.000 0.829 318 D CB -1.054 39.748 40.800 0.004 0.000 0.983 318 D HN 0.793 nan 8.370 nan 0.000 0.453 319 T N -0.968 113.627 114.554 0.069 0.000 3.051 319 T HA -0.012 4.337 4.350 -0.001 0.000 0.269 319 T C 2.108 176.856 174.700 0.080 0.000 1.127 319 T CA 0.369 62.517 62.100 0.080 0.000 1.107 319 T CB -0.410 68.526 68.868 0.114 0.000 0.898 319 T HN 0.091 nan 8.240 nan 0.000 0.517 320 L N 1.780 123.057 121.223 0.089 0.000 1.988 320 L HA -0.061 4.279 4.340 -0.001 0.000 0.207 320 L C 3.326 180.223 176.870 0.045 0.000 1.071 320 L CA 1.925 56.805 54.840 0.068 0.000 0.744 320 L CB -1.678 40.425 42.059 0.073 0.000 0.893 320 L HN 0.464 nan 8.230 nan 0.000 0.433 321 T N -1.765 112.813 114.554 0.040 0.000 2.867 321 T HA 0.052 4.401 4.350 -0.001 0.000 0.268 321 T C 1.005 175.720 174.700 0.025 0.000 1.057 321 T CA 0.611 62.727 62.100 0.028 0.000 1.136 321 T CB -0.324 68.558 68.868 0.022 0.000 0.874 321 T HN 0.294 nan 8.240 nan 0.000 0.466 345 A N 0.166 122.976 122.820 -0.017 0.000 1.917 345 A HA -0.152 4.168 4.320 -0.001 0.000 0.219 345 A C 2.071 179.642 177.584 -0.022 0.000 1.182 345 A CA 2.670 54.692 52.037 -0.025 0.000 0.633 345 A CB -0.992 17.991 19.000 -0.027 0.000 0.819 345 A HN 0.589 nan 8.150 nan 0.000 0.448 346 S N -0.825 114.867 115.700 -0.014 0.000 2.406 346 S HA -0.096 4.373 4.470 -0.001 0.000 0.228 346 S C 1.895 176.494 174.600 -0.001 0.000 1.020 346 S CA 1.349 59.543 58.200 -0.009 0.000 0.965 346 S CB -0.173 63.023 63.200 -0.006 0.000 0.798 346 S HN 0.718 nan 8.310 nan 0.000 0.488 347 E N 2.089 122.289 120.200 -0.001 0.000 2.072 347 E HA 0.004 4.354 4.350 -0.001 0.000 0.191 347 E C 1.999 178.604 176.600 0.010 0.000 0.985 347 E CA 1.087 57.490 56.400 0.005 0.000 0.801 347 E CB -0.475 29.227 29.700 0.003 0.000 0.750 347 E HN 0.373 nan 8.360 nan 0.000 0.452 348 A N 0.722 123.543 122.820 0.002 0.000 1.869 348 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 348 A C 2.205 179.815 177.584 0.043 0.000 1.203 348 A CA 1.831 53.873 52.037 0.008 0.000 0.638 348 A CB -1.147 17.843 19.000 -0.017 0.000 0.831 348 A HN 0.389 nan 8.150 nan 0.000 0.450 349 L N -0.452 120.782 121.223 0.017 0.000 2.081 349 L HA -0.182 4.157 4.340 -0.001 0.000 0.212 349 L C 2.532 179.468 176.870 0.110 0.000 1.080 349 L CA 2.282 57.145 54.840 0.038 0.000 0.754 349 L CB -0.624 41.425 42.059 -0.017 0.000 0.893 349 L HN 0.464 nan 8.230 nan 0.000 0.433 350 R N -1.516 119.022 120.500 0.062 0.000 2.080 350 R HA -0.199 4.140 4.340 -0.001 0.000 0.236 350 R C 2.576 178.911 176.300 0.059 0.000 1.137 350 R CA 1.785 57.917 56.100 0.053 0.000 0.943 350 R CB -0.478 29.838 30.300 0.027 0.000 0.846 350 R HN 0.427 nan 8.270 nan 0.000 0.431 351 S N -0.698 115.036 115.700 0.057 0.000 2.368 351 S HA -0.162 4.307 4.470 -0.001 0.000 0.224 351 S C 0.746 175.378 174.600 0.054 0.000 1.029 351 S CA 0.551 58.773 58.200 0.036 0.000 0.988 351 S CB -0.342 62.870 63.200 0.020 0.000 0.838 351 S HN 0.360 nan 8.310 nan 0.000 0.462 355 I N 2.724 123.225 120.570 -0.115 0.000 2.378 355 I HA 0.770 4.939 4.170 -0.001 0.000 0.291 355 I C -3.008 173.043 176.117 -0.111 0.000 0.992 355 I CA -2.211 59.018 61.300 -0.117 0.000 1.154 355 I CB 2.089 40.009 38.000 -0.133 0.000 1.315 355 I HN -0.122 nan 8.210 nan 0.000 0.448 356 P HA 0.411 nan 4.420 nan 0.000 0.276 356 P C -2.738 174.598 177.300 0.060 0.000 1.244 356 P CA -1.602 61.484 63.100 -0.023 0.000 0.801 356 P CB 0.209 31.905 31.700 -0.007 0.000 1.006 357 P HA 0.116 nan 4.420 nan 0.000 0.273 357 P C -0.339 177.045 177.300 0.141 0.000 1.250 357 P CA 0.273 63.441 63.100 0.112 0.000 0.793 357 P CB 0.222 31.938 31.700 0.027 0.000 1.011 358 T N -2.034 112.613 114.554 0.156 0.000 2.906 358 T HA 0.654 5.003 4.350 -0.001 0.000 0.295 358 T C -0.872 173.889 174.700 0.102 0.000 1.075 358 T CA -0.854 61.338 62.100 0.153 0.000 1.005 358 T CB 1.224 70.243 68.868 0.252 0.000 1.136 358 T HN 0.280 nan 8.240 nan 0.000 0.498 359 L N 2.005 123.288 121.223 0.101 0.000 2.346 359 L HA 0.776 5.116 4.340 -0.001 0.000 0.276 359 L C -1.501 175.457 176.870 0.145 0.000 1.006 359 L CA -0.939 53.960 54.840 0.098 0.000 0.817 359 L CB 1.741 43.836 42.059 0.059 0.000 1.272 359 L HN 0.866 nan 8.230 nan 0.000 0.421 360 Y N 3.422 123.736 120.300 0.023 0.000 2.425 360 Y HA 0.678 5.228 4.550 -0.001 0.000 0.344 360 Y C -1.565 174.352 175.900 0.027 0.000 0.969 360 Y CA -0.702 57.413 58.100 0.026 0.000 1.052 360 Y CB 1.736 40.211 38.460 0.024 0.000 1.215 360 Y HN 0.697 nan 8.280 nan 0.000 0.451 361 D N 4.145 124.062 120.400 -0.805 0.000 2.896 361 D HA 0.187 4.826 4.640 -0.001 0.000 0.241 361 D C -1.280 174.474 176.300 -0.909 0.000 1.188 361 D CA -0.487 53.054 54.000 -0.766 0.000 0.879 361 D CB 1.674 42.305 40.800 -0.281 0.000 1.553 361 D HN 0.711 nan 8.370 nan 0.000 0.515 362 Q N 2.174 121.558 119.800 -0.695 0.000 2.474 362 Q HA 0.106 4.445 4.340 -0.001 0.000 0.256 362 Q C 0.178 176.108 176.000 -0.115 0.000 1.048 362 Q CA -0.589 55.044 55.803 -0.283 0.000 0.922 362 Q CB 0.599 29.319 28.738 -0.031 0.000 1.288 362 Q HN 0.489 nan 8.270 nan 0.000 0.484 363 Q N 0.583 120.382 119.800 -0.002 0.000 2.428 363 Q HA 0.136 4.476 4.340 -0.001 0.000 0.276 363 Q C 0.559 176.578 176.000 0.031 0.000 1.059 363 Q CA 0.814 56.639 55.803 0.036 0.000 0.923 363 Q CB 0.123 28.904 28.738 0.071 0.000 1.283 363 Q HN 1.123 nan 8.270 nan 0.000 0.447 364 G N 1.390 110.215 108.800 0.043 0.000 2.160 364 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.251 364 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.251 364 G C -0.289 174.617 174.900 0.009 0.000 1.008 364 G CA 0.291 45.407 45.100 0.027 0.000 0.724 364 G HN 0.841 nan 8.290 nan 0.000 0.514 365 D N 0.512 120.916 120.400 0.007 0.000 2.372 365 D HA 0.583 5.223 4.640 -0.001 0.000 0.243 365 D C 0.668 176.966 176.300 -0.003 0.000 1.121 365 D CA 0.704 54.703 54.000 -0.002 0.000 0.898 365 D CB 0.944 41.738 40.800 -0.010 0.000 1.202 365 D HN 0.751 nan 8.370 nan 0.000 0.428 366 A N 2.612 125.427 122.820 -0.009 0.000 2.276 366 A HA 0.591 4.910 4.320 -0.001 0.000 0.300 366 A C -0.573 177.005 177.584 -0.009 0.000 1.235 366 A CA -0.382 51.643 52.037 -0.019 0.000 0.867 366 A CB 0.625 19.613 19.000 -0.020 0.000 1.137 366 A HN 0.369 nan 8.150 nan 0.000 0.527 367 V N 1.318 121.222 119.914 -0.017 0.000 3.258 367 V HA 0.743 4.862 4.120 -0.001 0.000 0.299 367 V C -0.137 175.938 176.094 -0.032 0.000 1.376 367 V CA -0.313 61.990 62.300 0.006 0.000 1.063 367 V CB 2.640 34.494 31.823 0.052 0.000 1.103 367 V HN 1.024 nan 8.190 nan 0.000 0.451 368 S N 0.705 116.402 115.700 -0.004 0.000 2.685 368 S HA 0.828 5.298 4.470 -0.001 0.000 0.282 368 S C -1.670 172.916 174.600 -0.023 0.000 1.159 368 S CA -0.509 57.666 58.200 -0.042 0.000 0.833 368 S CB 1.676 64.872 63.200 -0.007 0.000 1.151 368 S HN 0.498 nan 8.310 nan 0.000 0.485 369 I N 2.092 122.628 120.570 -0.056 0.000 2.499 369 I HA 0.394 4.563 4.170 -0.001 0.000 0.288 369 I C -1.241 174.931 176.117 0.091 0.000 1.048 369 I CA -0.512 60.786 61.300 -0.004 0.000 1.062 369 I CB 1.743 39.631 38.000 -0.186 0.000 1.238 369 I HN 0.575 nan 8.210 nan 0.000 0.426 370 F N 7.307 127.274 119.950 0.030 0.000 2.404 370 F HA 0.410 4.936 4.527 -0.001 0.000 0.358 370 F C 0.122 175.948 175.800 0.044 0.000 1.120 370 F CA -0.576 57.444 58.000 0.033 0.000 1.144 370 F CB 0.827 39.855 39.000 0.046 0.000 1.133 370 F HN 0.098 nan 8.300 nan 0.000 0.495 371 V N 8.079 127.910 119.914 -0.139 0.000 2.450 371 V HA 0.035 4.155 4.120 -0.001 0.000 0.281 371 V C 1.040 177.214 176.094 0.133 0.000 1.019 371 V CA 0.835 63.129 62.300 -0.009 0.000 1.062 371 V CB 0.285 32.062 31.823 -0.076 0.000 0.979 371 V HN 1.008 nan 8.190 nan 0.000 0.477 372 A N 6.221 129.188 122.820 0.244 0.000 2.081 372 A HA 0.180 4.500 4.320 -0.001 0.000 0.214 372 A C 0.962 178.656 177.584 0.185 0.000 1.158 372 A CA 0.476 52.689 52.037 0.293 0.000 0.724 372 A CB 0.102 19.243 19.000 0.236 0.000 0.826 372 A HN 0.871 nan 8.150 nan 0.000 0.463 373 R N -0.602 119.972 120.500 0.123 0.000 2.707 373 R HA 0.444 4.783 4.340 -0.001 0.000 0.272 373 R C -2.079 174.259 176.300 0.064 0.000 1.011 373 R CA -0.957 55.195 56.100 0.086 0.000 0.893 373 R CB 0.660 31.004 30.300 0.073 0.000 1.233 373 R HN -0.093 nan 8.270 nan 0.000 0.464 374 D N 2.279 122.711 120.400 0.053 0.000 2.455 374 D HA 0.138 4.777 4.640 -0.001 0.000 0.241 374 D C -0.263 176.063 176.300 0.043 0.000 1.138 374 D CA 0.356 54.386 54.000 0.050 0.000 0.877 374 D CB 0.902 41.730 40.800 0.046 0.000 1.187 374 D HN 0.323 nan 8.370 nan 0.000 0.451 375 L N 2.514 123.780 121.223 0.071 0.000 2.294 375 L HA 0.222 4.562 4.340 -0.001 0.000 0.283 375 L C 0.176 177.085 176.870 0.066 0.000 1.015 375 L CA -0.832 54.029 54.840 0.034 0.000 0.831 375 L CB 1.354 43.491 42.059 0.129 0.000 1.217 375 L HN 0.164 nan 8.230 nan 0.000 0.420 376 D N 2.669 123.027 120.400 -0.070 0.000 2.317 376 D HA 0.209 4.848 4.640 -0.001 0.000 0.234 376 D C 0.062 176.297 176.300 -0.108 0.000 1.112 376 D CA -0.154 53.847 54.000 0.001 0.000 0.840 376 D CB 1.035 41.822 40.800 -0.022 0.000 1.078 376 D HN 0.279 nan 8.370 nan 0.000 0.486 377 F N 1.584 121.554 119.950 0.033 0.000 2.695 377 F HA 0.068 4.595 4.527 -0.001 0.000 0.303 377 F C 2.424 178.236 175.800 0.021 0.000 1.091 377 F CA -0.315 57.706 58.000 0.035 0.000 1.300 377 F CB 0.370 39.460 39.000 0.149 0.000 1.071 377 F HN 0.295 nan 8.300 nan 0.000 0.578 378 S N 0.366 116.157 115.700 0.151 0.000 2.413 378 S HA -0.252 4.217 4.470 -0.001 0.000 0.237 378 S C 2.325 176.954 174.600 0.047 0.000 1.044 378 S CA 1.661 59.917 58.200 0.094 0.000 1.024 378 S CB -0.674 62.558 63.200 0.054 0.000 0.829 378 S HN 0.568 nan 8.310 nan 0.000 0.475 379 G N -0.876 107.924 108.800 -0.000 0.000 2.985 379 G HA2 0.222 4.181 3.960 -0.001 0.000 0.209 379 G HA3 0.222 4.181 3.960 -0.001 0.000 0.209 379 G C 0.963 175.825 174.900 -0.065 0.000 1.165 379 G CA 0.275 45.356 45.100 -0.032 0.000 0.776 379 G HN 0.443 nan 8.290 nan 0.000 0.541 380 V N -1.202 118.657 119.914 -0.092 0.000 3.137 380 V HA 0.351 4.471 4.120 -0.001 0.000 0.236 380 V C -0.043 175.881 176.094 -0.283 0.000 1.260 380 V CA 0.268 62.417 62.300 -0.252 0.000 1.244 380 V CB 0.060 31.641 31.823 -0.403 0.000 1.016 380 V HN 0.146 nan 8.190 nan 0.000 0.477 381 Y N -0.283 120.077 120.300 0.100 0.000 2.509 381 Y HA 0.741 5.291 4.550 -0.001 0.000 0.341 381 Y C 0.266 176.192 175.900 0.044 0.000 1.038 381 Y CA -0.811 57.326 58.100 0.062 0.000 1.089 381 Y CB 1.879 40.367 38.460 0.047 0.000 1.241 381 Y HN -0.060 nan 8.280 nan 0.000 0.468 382 T N 1.298 115.990 114.554 0.230 0.000 2.787 382 T HA 0.701 5.051 4.350 -0.001 0.000 0.297 382 T C -2.043 172.706 174.700 0.082 0.000 1.221 382 T CA -0.493 61.682 62.100 0.125 0.000 1.006 382 T CB 0.894 69.814 68.868 0.086 0.000 1.328 382 T HN 0.289 nan 8.240 nan 0.000 0.509 383 L N 1.722 122.975 121.223 0.050 0.000 2.342 383 L HA 0.963 5.303 4.340 -0.001 0.000 0.271 383 L C -0.193 176.690 176.870 0.021 0.000 1.008 383 L CA -0.539 54.316 54.840 0.025 0.000 0.818 383 L CB 1.422 43.492 42.059 0.018 0.000 1.296 383 L HN 0.924 nan 8.230 nan 0.000 0.427 384 A N 0.974 123.801 122.820 0.011 0.000 2.574 384 A HA 0.671 4.990 4.320 -0.001 0.000 0.297 384 A C -1.740 175.845 177.584 0.003 0.000 1.062 384 A CA -0.829 51.213 52.037 0.009 0.000 0.686 384 A CB 1.053 20.061 19.000 0.012 0.000 1.285 384 A HN 0.716 nan 8.150 nan 0.000 0.403 385 D N 1.516 121.918 120.400 0.002 0.000 2.308 385 D HA 0.491 5.131 4.640 -0.001 0.000 0.251 385 D C 0.018 176.318 176.300 -0.000 0.000 1.127 385 D CA -0.218 53.782 54.000 -0.001 0.000 0.876 385 D CB 0.618 41.417 40.800 -0.001 0.000 1.176 385 D HN 0.616 nan 8.370 nan 0.000 0.446 386 N N 0.000 118.699 118.700 -0.002 0.000 1.763 386 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 386 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 386 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 386 N HN 0.000 nan 8.380 nan 0.000 0.667