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 1vjb_1_A DATA FIRST_RESID 234 DATA SEQUENCE YNKIVSHLLV AEPEKIYAMP DPTVPDSDIK ALTTLCDLAD RELVVIIGWA DATA SEQUENCE KHIPGFSTLS LADQMSLLQS AWMEILILGV VYRSLSFEDE LVYADDYIMD DATA SEQUENCE EDQSKLAGLL DLNNAILQLV KKYKSMKLEK EEFVTLKAIA LANSDSMHIE DATA SEQUENCE DVEAVQKLQD VLHEALQDYE AGQHMEDPRR AGKMLMTLPL LRQTSTKAVQ DATA SEQUENCE HFYNIKLE 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 234 Y HA 0.000 nan 4.550 nan 0.000 0.201 234 Y C 0.000 175.964 175.900 0.107 0.000 1.272 234 Y CA 0.000 58.167 58.100 0.111 0.000 1.940 234 Y CB 0.000 38.507 38.460 0.078 0.000 1.050 235 N N 4.406 122.779 118.700 -0.544 0.000 2.342 235 N HA 0.364 5.104 4.740 0.000 0.000 0.293 235 N C 0.439 175.562 175.510 -0.646 0.000 1.026 235 N CA 0.580 53.296 53.050 -0.557 0.000 0.857 235 N CB 2.281 40.681 38.487 -0.144 0.000 1.256 235 N HN 1.091 nan 8.380 nan 0.000 0.484 236 K N 3.916 123.987 120.400 -0.548 0.000 1.991 236 K HA -0.078 4.242 4.320 0.000 0.000 0.212 236 K C 1.899 178.520 176.600 0.035 0.000 1.049 236 K CA 1.667 57.875 56.287 -0.133 0.000 0.932 236 K CB -1.173 31.313 32.500 -0.024 0.000 0.717 236 K HN 0.699 nan 8.250 nan 0.000 0.441 237 I N 1.178 121.715 120.570 -0.055 0.000 2.194 237 I HA -0.240 3.931 4.170 0.000 0.000 0.246 237 I C 2.420 178.546 176.117 0.014 0.000 1.093 237 I CA 1.468 62.744 61.300 -0.041 0.000 1.355 237 I CB -0.763 37.191 38.000 -0.076 0.000 1.046 237 I HN 0.131 nan 8.210 nan 0.000 0.413 238 V N 0.408 120.301 119.914 -0.034 0.000 2.515 238 V HA -0.194 3.926 4.120 0.000 0.000 0.250 238 V C 2.562 178.661 176.094 0.010 0.000 1.058 238 V CA 1.719 63.982 62.300 -0.063 0.000 1.064 238 V CB -0.496 31.227 31.823 -0.167 0.000 0.675 238 V HN 0.359 nan 8.190 nan 0.000 0.461 239 S N -1.118 114.638 115.700 0.093 0.000 2.383 239 S HA -0.203 4.267 4.470 0.000 0.000 0.227 239 S C 1.877 176.524 174.600 0.078 0.000 1.026 239 S CA 1.500 59.785 58.200 0.142 0.000 0.981 239 S CB -0.330 63.057 63.200 0.310 0.000 0.818 239 S HN 0.683 nan 8.310 nan 0.000 0.472 240 H N 1.565 120.651 119.070 0.028 0.000 2.270 240 H HA 0.052 4.608 4.556 0.000 0.000 0.299 240 H C 2.040 177.361 175.328 -0.011 0.000 1.077 240 H CA 1.611 57.663 56.048 0.007 0.000 1.294 240 H CB -0.499 29.264 29.762 0.002 0.000 1.371 240 H HN 0.198 nan 8.280 nan 0.000 0.491 241 L N -0.209 121.083 121.223 0.115 0.000 2.051 241 L HA -0.251 4.089 4.340 0.000 0.000 0.214 241 L C 2.336 179.242 176.870 0.058 0.000 1.076 241 L CA 1.099 55.983 54.840 0.074 0.000 0.758 241 L CB -0.626 41.447 42.059 0.024 0.000 0.890 241 L HN 0.256 nan 8.230 nan 0.000 0.433 242 L N -0.924 120.308 121.223 0.013 0.000 1.976 242 L HA -0.212 4.128 4.340 0.000 0.000 0.209 242 L C 2.564 179.430 176.870 -0.007 0.000 1.071 242 L CA 1.140 55.978 54.840 -0.002 0.000 0.746 242 L CB -0.629 41.430 42.059 -0.001 0.000 0.890 242 L HN 0.020 nan 8.230 nan 0.000 0.432 243 V N 0.194 120.085 119.914 -0.039 0.000 2.380 243 V HA -0.345 3.775 4.120 0.000 0.000 0.251 243 V C 2.678 178.717 176.094 -0.092 0.000 1.063 243 V CA 1.870 64.121 62.300 -0.081 0.000 1.055 243 V CB -1.092 30.637 31.823 -0.157 0.000 0.657 243 V HN 0.528 nan 8.190 nan 0.000 0.455 244 A N -0.454 122.323 122.820 -0.072 0.000 2.015 244 A HA -0.116 4.204 4.320 0.000 0.000 0.219 244 A C 1.319 178.983 177.584 0.134 0.000 1.163 244 A CA 0.582 52.589 52.037 -0.051 0.000 0.646 244 A CB -0.419 18.595 19.000 0.025 0.000 0.806 244 A HN 0.498 nan 8.150 nan 0.000 0.448 245 E N 1.529 121.792 120.200 0.105 0.000 2.924 245 E HA 0.092 4.442 4.350 0.000 0.000 0.236 245 E C -2.107 174.506 176.600 0.022 0.000 1.028 245 E CA -1.108 55.318 56.400 0.043 0.000 0.952 245 E CB -0.329 29.373 29.700 0.004 0.000 0.918 245 E HN 0.318 nan 8.360 nan 0.000 0.536 246 P HA 0.022 nan 4.420 nan 0.000 0.270 246 P C -0.624 176.680 177.300 0.007 0.000 1.216 246 P CA 0.612 63.719 63.100 0.012 0.000 0.788 246 P CB 0.400 32.080 31.700 -0.032 0.000 0.883 247 E N 1.607 121.822 120.200 0.025 0.000 2.349 247 E HA 0.143 4.493 4.350 0.000 0.000 0.265 247 E C 0.111 176.725 176.600 0.024 0.000 1.064 247 E CA -0.733 55.688 56.400 0.034 0.000 0.886 247 E CB 0.051 29.783 29.700 0.054 0.000 1.036 247 E HN 0.344 nan 8.360 nan 0.000 0.413 248 K N 0.154 120.568 120.400 0.022 0.000 2.559 248 K HA 0.138 4.458 4.320 0.000 0.000 0.279 248 K C -0.053 176.518 176.600 -0.048 0.000 0.967 248 K CA 0.682 56.938 56.287 -0.052 0.000 1.000 248 K CB 0.078 32.539 32.500 -0.064 0.000 0.890 248 K HN 0.536 nan 8.250 nan 0.000 0.501 249 I N 1.964 122.412 120.570 -0.202 0.000 2.785 249 I HA 0.311 4.481 4.170 0.000 0.000 0.302 249 I C -0.968 174.942 176.117 -0.344 0.000 1.069 249 I CA -1.124 60.119 61.300 -0.096 0.000 1.045 249 I CB 1.448 39.430 38.000 -0.031 0.000 1.236 249 I HN 0.401 nan 8.210 nan 0.000 0.429 250 Y N 1.635 121.955 120.300 0.033 0.000 2.446 250 Y HA 0.496 5.046 4.550 0.000 0.000 0.345 250 Y C 0.796 176.721 175.900 0.041 0.000 0.984 250 Y CA -0.730 57.397 58.100 0.046 0.000 1.058 250 Y CB 2.002 40.488 38.460 0.044 0.000 1.220 250 Y HN 0.610 nan 8.280 nan 0.000 0.455 251 A N 2.340 125.264 122.820 0.173 0.000 1.929 251 A HA 0.016 4.336 4.320 0.000 0.000 0.216 251 A C 0.787 178.433 177.584 0.104 0.000 1.176 251 A CA 0.656 52.745 52.037 0.087 0.000 0.628 251 A CB -0.661 18.366 19.000 0.045 0.000 0.816 251 A HN 0.913 nan 8.150 nan 0.000 0.444 252 M N -1.395 118.308 119.600 0.172 0.000 3.574 252 M HA -0.106 4.374 4.480 0.000 0.000 0.163 252 M C -2.356 174.011 176.300 0.111 0.000 1.436 252 M CA 0.014 55.394 55.300 0.133 0.000 0.948 252 M CB -1.492 31.164 32.600 0.094 0.000 1.302 252 M HN 0.100 nan 8.290 nan 0.000 0.523 253 P HA -0.019 nan 4.420 nan 0.000 0.229 253 P C 0.008 177.371 177.300 0.104 0.000 1.597 253 P CA 0.166 63.375 63.100 0.181 0.000 1.030 253 P CB -0.118 31.755 31.700 0.290 0.000 1.897 254 D N 2.157 122.598 120.400 0.069 0.000 4.969 254 D HA -0.168 4.472 4.640 0.000 0.000 0.168 254 D C -1.502 174.825 176.300 0.045 0.000 1.078 254 D CA 0.314 54.342 54.000 0.047 0.000 0.693 254 D CB 0.172 40.992 40.800 0.032 0.000 1.245 254 D HN 0.102 nan 8.370 nan 0.000 0.682 255 P HA 0.036 nan 4.420 nan 0.000 0.238 255 P C 0.405 177.720 177.300 0.024 0.000 1.729 255 P CA 0.504 63.622 63.100 0.030 0.000 1.055 255 P CB 0.113 31.827 31.700 0.023 0.000 1.980 256 T N -1.118 113.453 114.554 0.027 0.000 3.431 256 T HA 0.173 4.523 4.350 0.000 0.000 0.207 256 T C 0.586 175.299 174.700 0.022 0.000 0.979 256 T CA 0.298 62.411 62.100 0.022 0.000 1.141 256 T CB 0.201 69.081 68.868 0.020 0.000 1.278 256 T HN 0.081 nan 8.240 nan 0.000 0.334 257 V N 4.314 124.243 119.914 0.026 0.000 2.439 257 V HA 0.383 4.503 4.120 0.000 0.000 0.282 257 V C -2.402 173.709 176.094 0.029 0.000 1.039 257 V CA -1.995 60.320 62.300 0.024 0.000 0.913 257 V CB 1.062 32.899 31.823 0.023 0.000 0.983 257 V HN 0.267 nan 8.190 nan 0.000 0.460 258 P HA 0.008 nan 4.420 nan 0.000 0.266 258 P C -0.443 176.875 177.300 0.030 0.000 1.193 258 P CA -0.020 63.094 63.100 0.023 0.000 0.770 258 P CB 0.258 31.968 31.700 0.017 0.000 0.836 259 D N 1.419 121.838 120.400 0.032 0.000 2.583 259 D HA 0.135 4.775 4.640 0.000 0.000 0.232 259 D C 0.236 176.557 176.300 0.036 0.000 1.128 259 D CA 1.049 55.073 54.000 0.040 0.000 0.859 259 D CB -0.044 40.773 40.800 0.028 0.000 1.169 259 D HN 0.409 nan 8.370 nan 0.000 0.481 260 S N 0.431 116.157 115.700 0.044 0.000 2.622 260 S HA 0.083 4.553 4.470 0.000 0.000 0.275 260 S C 0.136 174.760 174.600 0.039 0.000 1.112 260 S CA -0.884 57.337 58.200 0.035 0.000 0.837 260 S CB 1.183 64.399 63.200 0.025 0.000 1.082 260 S HN 0.168 nan 8.310 nan 0.000 0.456 261 D N 1.214 121.635 120.400 0.034 0.000 2.248 261 D HA -0.187 4.453 4.640 0.000 0.000 0.189 261 D C 1.888 178.204 176.300 0.028 0.000 1.011 261 D CA 2.484 56.504 54.000 0.033 0.000 0.868 261 D CB -0.291 40.523 40.800 0.025 0.000 0.931 261 D HN 0.550 nan 8.370 nan 0.000 0.449 262 I N 0.583 121.165 120.570 0.019 0.000 2.142 262 I HA -0.223 3.947 4.170 0.000 0.000 0.240 262 I C 2.278 178.405 176.117 0.018 0.000 1.078 262 I CA 1.195 62.503 61.300 0.013 0.000 1.343 262 I CB -1.225 36.780 38.000 0.008 0.000 1.046 262 I HN 0.128 nan 8.210 nan 0.000 0.405 263 K N 1.279 121.696 120.400 0.029 0.000 1.987 263 K HA -0.239 4.081 4.320 0.000 0.000 0.216 263 K C 2.245 178.867 176.600 0.037 0.000 1.051 263 K CA 2.194 58.504 56.287 0.039 0.000 0.942 263 K CB -0.204 32.331 32.500 0.059 0.000 0.722 263 K HN 0.226 nan 8.250 nan 0.000 0.444 264 A N 1.685 124.543 122.820 0.065 0.000 1.859 264 A HA -0.224 4.096 4.320 0.000 0.000 0.218 264 A C 2.258 179.810 177.584 -0.053 0.000 1.209 264 A CA 2.215 54.289 52.037 0.061 0.000 0.639 264 A CB -1.125 17.938 19.000 0.105 0.000 0.835 264 A HN 0.426 nan 8.150 nan 0.000 0.450 265 L N -0.876 120.339 121.223 -0.013 0.000 2.081 265 L HA -0.225 4.116 4.340 0.000 0.000 0.212 265 L C 2.767 179.626 176.870 -0.019 0.000 1.080 265 L CA 1.879 56.715 54.840 -0.007 0.000 0.754 265 L CB -1.289 40.786 42.059 0.027 0.000 0.893 265 L HN 0.423 nan 8.230 nan 0.000 0.433 266 T N -1.038 113.503 114.554 -0.022 0.000 2.701 266 T HA -0.161 4.189 4.350 0.000 0.000 0.263 266 T C 1.935 176.591 174.700 -0.072 0.000 1.040 266 T CA 1.915 64.002 62.100 -0.021 0.000 1.147 266 T CB -0.319 68.544 68.868 -0.008 0.000 0.865 266 T HN 0.373 nan 8.240 nan 0.000 0.426 267 T N 2.818 117.293 114.554 -0.132 0.000 2.653 267 T HA -0.076 4.274 4.350 0.000 0.000 0.268 267 T C 1.956 176.481 174.700 -0.291 0.000 1.035 267 T CA 1.115 63.071 62.100 -0.239 0.000 1.154 267 T CB -0.552 68.035 68.868 -0.469 0.000 0.862 267 T HN 0.258 nan 8.240 nan 0.000 0.441 268 L N -0.039 120.990 121.223 -0.324 0.000 2.093 268 L HA -0.066 4.274 4.340 0.000 0.000 0.208 268 L C 2.994 179.781 176.870 -0.138 0.000 1.085 268 L CA 0.685 55.354 54.840 -0.285 0.000 0.755 268 L CB -0.715 41.158 42.059 -0.311 0.000 0.904 268 L HN 0.385 nan 8.230 nan 0.000 0.435 269 C N 0.791 120.047 119.300 -0.074 0.000 2.413 269 C HA -0.235 4.225 4.460 0.000 0.000 0.276 269 C C 2.936 177.899 174.990 -0.045 0.000 1.236 269 C CA 1.577 60.581 59.018 -0.024 0.000 1.735 269 C CB -1.056 26.715 27.740 0.052 0.000 2.031 269 C HN 0.693 nan 8.230 nan 0.000 0.474 270 D N -0.819 119.551 120.400 -0.049 0.000 2.178 270 D HA -0.096 4.545 4.640 0.000 0.000 0.202 270 D C 1.818 178.094 176.300 -0.039 0.000 0.974 270 D CA 1.309 55.286 54.000 -0.038 0.000 0.841 270 D CB -0.340 40.442 40.800 -0.031 0.000 0.953 270 D HN 0.409 nan 8.370 nan 0.000 0.478 271 L N 0.096 121.284 121.223 -0.059 0.000 2.068 271 L HA 0.323 4.663 4.340 0.000 0.000 0.204 271 L C 2.893 179.751 176.870 -0.020 0.000 1.076 271 L CA 2.048 56.865 54.840 -0.037 0.000 0.753 271 L CB -0.697 41.326 42.059 -0.060 0.000 0.910 271 L HN 0.253 nan 8.230 nan 0.000 0.439 272 A N -0.481 122.323 122.820 -0.027 0.000 1.883 272 A HA -0.255 4.065 4.320 0.000 0.000 0.217 272 A C 2.015 179.584 177.584 -0.024 0.000 1.186 272 A CA 2.090 54.126 52.037 -0.002 0.000 0.624 272 A CB -0.951 18.044 19.000 -0.008 0.000 0.822 272 A HN 0.550 nan 8.150 nan 0.000 0.444 273 D N -0.615 119.752 120.400 -0.055 0.000 2.092 273 D HA -0.142 4.498 4.640 0.000 0.000 0.193 273 D C 2.146 178.422 176.300 -0.041 0.000 0.994 273 D CA 1.296 55.253 54.000 -0.072 0.000 0.828 273 D CB -0.380 40.380 40.800 -0.066 0.000 0.963 273 D HN 0.434 nan 8.370 nan 0.000 0.450 274 R N 0.532 121.021 120.500 -0.019 0.000 2.152 274 R HA -0.065 4.276 4.340 0.000 0.000 0.232 274 R C 2.158 178.462 176.300 0.006 0.000 1.117 274 R CA 0.732 56.831 56.100 -0.001 0.000 0.981 274 R CB 0.027 30.334 30.300 0.013 0.000 0.870 274 R HN 0.341 nan 8.270 nan 0.000 0.451 275 E N 0.483 120.686 120.200 0.004 0.000 2.076 275 E HA -0.104 4.246 4.350 0.000 0.000 0.190 275 E C 2.022 178.631 176.600 0.016 0.000 0.979 275 E CA 0.606 57.011 56.400 0.009 0.000 0.807 275 E CB 0.043 29.751 29.700 0.014 0.000 0.761 275 E HN 0.255 nan 8.360 nan 0.000 0.454 276 L N 0.755 121.982 121.223 0.006 0.000 2.043 276 L HA -0.237 4.104 4.340 0.000 0.000 0.212 276 L C 2.448 179.323 176.870 0.009 0.000 1.075 276 L CA 0.951 55.789 54.840 -0.003 0.000 0.752 276 L CB -0.422 41.570 42.059 -0.111 0.000 0.891 276 L HN 0.098 nan 8.230 nan 0.000 0.432 277 V N -0.855 119.060 119.914 0.001 0.000 2.237 277 V HA -0.282 3.838 4.120 0.000 0.000 0.245 277 V C 2.428 178.557 176.094 0.058 0.000 1.046 277 V CA 1.714 64.026 62.300 0.020 0.000 1.007 277 V CB -0.430 31.401 31.823 0.015 0.000 0.638 277 V HN 0.188 nan 8.190 nan 0.000 0.445 278 V N 0.235 120.184 119.914 0.058 0.000 2.250 278 V HA -0.308 3.813 4.120 0.000 0.000 0.250 278 V C 2.359 178.540 176.094 0.144 0.000 1.060 278 V CA 2.236 64.588 62.300 0.086 0.000 1.030 278 V CB -0.644 31.209 31.823 0.049 0.000 0.643 278 V HN 0.406 nan 8.190 nan 0.000 0.445 279 I N -0.196 120.444 120.570 0.118 0.000 2.145 279 I HA -0.269 3.901 4.170 0.000 0.000 0.244 279 I C 2.463 178.766 176.117 0.309 0.000 1.075 279 I CA 1.908 63.331 61.300 0.205 0.000 1.332 279 I CB -1.078 37.008 38.000 0.143 0.000 1.033 279 I HN 0.266 nan 8.210 nan 0.000 0.410 280 I N 1.141 121.824 120.570 0.188 0.000 2.163 280 I HA -0.209 3.961 4.170 0.000 0.000 0.243 280 I C 2.774 178.989 176.117 0.164 0.000 1.085 280 I CA 1.896 63.293 61.300 0.161 0.000 1.347 280 I CB -2.052 36.007 38.000 0.099 0.000 1.044 280 I HN 0.217 nan 8.210 nan 0.000 0.408 281 G N -0.428 108.472 108.800 0.167 0.000 2.402 281 G HA2 -0.292 3.668 3.960 0.000 0.000 0.216 281 G HA3 -0.292 3.668 3.960 0.000 0.000 0.216 281 G C 1.572 176.605 174.900 0.222 0.000 1.162 281 G CA 0.535 45.729 45.100 0.158 0.000 0.777 281 G HN 0.523 nan 8.290 nan 0.000 0.539 282 W N 2.034 123.384 121.300 0.083 0.000 2.338 282 W HA 0.029 4.689 4.660 0.000 0.000 0.304 282 W C 2.551 179.113 176.519 0.071 0.000 1.212 282 W CA 2.107 59.518 57.345 0.110 0.000 1.264 282 W CB -0.298 29.172 29.460 0.018 0.000 1.142 282 W HN 0.245 nan 8.180 nan 0.000 0.512 283 A N 1.137 123.853 122.820 -0.173 0.000 1.958 283 A HA -0.303 4.017 4.320 0.000 0.000 0.221 283 A C 1.979 179.364 177.584 -0.331 0.000 1.178 283 A CA 2.321 53.970 52.037 -0.646 0.000 0.642 283 A CB -0.902 17.885 19.000 -0.354 0.000 0.816 283 A HN 0.460 nan 8.150 nan 0.000 0.453 284 K N -1.337 119.015 120.400 -0.079 0.000 2.160 284 K HA -0.229 4.091 4.320 0.000 0.000 0.206 284 K C 1.709 178.165 176.600 -0.241 0.000 1.047 284 K CA 1.895 58.128 56.287 -0.090 0.000 0.930 284 K CB -0.358 32.007 32.500 -0.225 0.000 0.720 284 K HN 0.779 nan 8.250 nan 0.000 0.450 285 H N 0.074 119.064 119.070 -0.133 0.000 2.482 285 H HA 0.136 4.692 4.556 0.000 0.000 0.286 285 H C 0.493 175.728 175.328 -0.155 0.000 1.017 285 H CA -0.061 55.920 56.048 -0.111 0.000 1.322 285 H CB 0.096 29.800 29.762 -0.096 0.000 1.426 285 H HN 0.009 nan 8.280 nan 0.000 0.546 286 I N 3.338 123.755 120.570 -0.254 0.000 2.919 286 I HA -0.072 4.098 4.170 0.000 0.000 0.299 286 I C -2.042 174.035 176.117 -0.066 0.000 1.221 286 I CA -1.298 59.851 61.300 -0.252 0.000 1.424 286 I CB 0.430 38.146 38.000 -0.474 0.000 1.358 286 I HN -0.054 nan 8.210 nan 0.000 0.551 287 P HA -0.035 nan 4.420 nan 0.000 0.258 287 P C 0.749 178.031 177.300 -0.030 0.000 1.187 287 P CA 0.917 63.968 63.100 -0.082 0.000 0.767 287 P CB 0.405 32.028 31.700 -0.129 0.000 0.770 288 G N 3.074 111.861 108.800 -0.021 0.000 2.199 288 G HA2 -0.379 3.581 3.960 0.000 0.000 0.254 288 G HA3 -0.379 3.581 3.960 0.000 0.000 0.254 288 G C 0.796 175.707 174.900 0.018 0.000 0.982 288 G CA 0.165 45.258 45.100 -0.013 0.000 0.632 288 G HN 0.483 nan 8.290 nan 0.000 0.529 289 F N 3.056 122.938 119.950 -0.114 0.000 2.113 289 F HA -0.021 4.506 4.527 0.000 0.000 0.297 289 F C 2.746 178.485 175.800 -0.102 0.000 1.103 289 F CA 2.440 60.369 58.000 -0.118 0.000 1.248 289 F CB -0.505 38.392 39.000 -0.172 0.000 0.999 289 F HN 0.402 nan 8.300 nan 0.000 0.475 290 S N -0.779 114.808 115.700 -0.189 0.000 2.383 290 S HA -0.253 4.217 4.470 0.000 0.000 0.229 290 S C 2.119 176.567 174.600 -0.254 0.000 1.030 290 S CA 1.579 59.618 58.200 -0.267 0.000 1.002 290 S CB -1.832 61.294 63.200 -0.123 0.000 0.829 290 S HN 0.625 nan 8.310 nan 0.000 0.467 291 T N 0.654 115.101 114.554 -0.179 0.000 2.897 291 T HA 0.062 4.412 4.350 0.000 0.000 0.271 291 T C 0.777 175.379 174.700 -0.163 0.000 1.084 291 T CA 0.348 62.364 62.100 -0.140 0.000 1.123 291 T CB -0.990 67.823 68.868 -0.092 0.000 0.865 291 T HN 0.379 nan 8.240 nan 0.000 0.496 292 L N 2.834 123.914 121.223 -0.240 0.000 2.482 292 L HA 0.214 4.554 4.340 0.000 0.000 0.273 292 L C 1.056 177.808 176.870 -0.197 0.000 1.228 292 L CA -0.528 54.180 54.840 -0.221 0.000 0.827 292 L CB 0.268 42.147 42.059 -0.300 0.000 1.099 292 L HN 0.359 nan 8.230 nan 0.000 0.494 293 S N 1.712 117.333 115.700 -0.132 0.000 2.549 293 S HA 0.030 4.501 4.470 0.000 0.000 0.283 293 S C 0.883 175.415 174.600 -0.114 0.000 1.320 293 S CA -0.707 57.432 58.200 -0.102 0.000 1.058 293 S CB 0.847 64.009 63.200 -0.064 0.000 0.882 293 S HN 0.580 nan 8.310 nan 0.000 0.498 294 L N 3.098 124.262 121.223 -0.100 0.000 2.270 294 L HA -0.087 4.253 4.340 0.000 0.000 0.217 294 L C 2.358 179.197 176.870 -0.051 0.000 1.107 294 L CA 2.212 57.001 54.840 -0.085 0.000 0.772 294 L CB -1.194 40.830 42.059 -0.060 0.000 0.902 294 L HN 0.964 nan 8.230 nan 0.000 0.439 295 A N -0.829 121.967 122.820 -0.040 0.000 1.855 295 A HA -0.165 4.155 4.320 0.000 0.000 0.215 295 A C 1.983 179.567 177.584 0.000 0.000 1.191 295 A CA 1.666 53.695 52.037 -0.013 0.000 0.613 295 A CB -0.693 18.302 19.000 -0.010 0.000 0.829 295 A HN 0.498 nan 8.150 nan 0.000 0.442 296 D N -0.279 120.112 120.400 -0.016 0.000 2.084 296 D HA -0.161 4.480 4.640 0.000 0.000 0.194 296 D C 2.146 178.454 176.300 0.014 0.000 0.990 296 D CA 1.489 55.490 54.000 0.001 0.000 0.826 296 D CB -0.721 40.064 40.800 -0.025 0.000 0.971 296 D HN 0.574 nan 8.370 nan 0.000 0.453 297 Q N -0.108 119.648 119.800 -0.073 0.000 2.103 297 Q HA -0.207 4.134 4.340 0.000 0.000 0.213 297 Q C 2.313 178.389 176.000 0.128 0.000 1.008 297 Q CA 1.617 57.375 55.803 -0.075 0.000 0.879 297 Q CB -0.223 28.349 28.738 -0.275 0.000 0.946 297 Q HN 0.365 nan 8.270 nan 0.000 0.413 298 M N -0.621 119.022 119.600 0.073 0.000 2.319 298 M HA -0.095 4.385 4.480 0.000 0.000 0.265 298 M C 2.213 178.583 176.300 0.118 0.000 1.068 298 M CA 0.769 56.127 55.300 0.097 0.000 1.118 298 M CB 0.087 32.718 32.600 0.053 0.000 1.395 298 M HN 0.053 nan 8.290 nan 0.000 0.435 299 S N 0.958 116.722 115.700 0.106 0.000 2.402 299 S HA -0.016 4.454 4.470 0.000 0.000 0.229 299 S C 1.815 176.502 174.600 0.144 0.000 1.021 299 S CA 0.975 59.248 58.200 0.122 0.000 0.974 299 S CB -0.196 63.069 63.200 0.108 0.000 0.800 299 S HN 0.367 nan 8.310 nan 0.000 0.484 300 L N 0.805 122.124 121.223 0.160 0.000 2.007 300 L HA -0.036 4.304 4.340 0.000 0.000 0.205 300 L C 2.252 179.240 176.870 0.196 0.000 1.073 300 L CA 1.012 55.956 54.840 0.173 0.000 0.744 300 L CB -0.642 41.555 42.059 0.230 0.000 0.898 300 L HN 0.260 nan 8.230 nan 0.000 0.435 301 L N -0.518 120.845 121.223 0.233 0.000 2.043 301 L HA -0.297 4.043 4.340 0.000 0.000 0.212 301 L C 2.805 179.884 176.870 0.347 0.000 1.075 301 L CA 1.412 56.405 54.840 0.255 0.000 0.752 301 L CB -0.595 41.599 42.059 0.225 0.000 0.891 301 L HN 0.389 nan 8.230 nan 0.000 0.432 302 Q N -0.575 119.394 119.800 0.282 0.000 2.112 302 Q HA -0.218 4.123 4.340 0.000 0.000 0.206 302 Q C 2.272 178.541 176.000 0.448 0.000 0.987 302 Q CA 2.129 58.138 55.803 0.344 0.000 0.858 302 Q CB -0.077 28.789 28.738 0.213 0.000 0.905 302 Q HN 0.540 nan 8.270 nan 0.000 0.420 303 S N -0.398 115.450 115.700 0.246 0.000 2.470 303 S HA 0.126 4.596 4.470 0.000 0.000 0.222 303 S C 1.689 176.268 174.600 -0.036 0.000 1.024 303 S CA 0.533 58.792 58.200 0.099 0.000 0.931 303 S CB 0.397 63.639 63.200 0.071 0.000 0.791 303 S HN 0.396 nan 8.310 nan 0.000 0.513 304 A N 1.744 124.587 122.820 0.038 0.000 2.220 304 A HA 0.117 4.437 4.320 0.000 0.000 0.211 304 A C 1.770 179.317 177.584 -0.062 0.000 1.176 304 A CA 0.044 52.065 52.037 -0.027 0.000 0.834 304 A CB -0.755 18.271 19.000 0.042 0.000 0.868 304 A HN 0.789 nan 8.150 nan 0.000 0.488 305 W N -0.978 120.337 121.300 0.024 0.000 2.341 305 W HA -0.253 4.408 4.660 0.000 0.000 0.283 305 W C 1.348 177.860 176.519 -0.012 0.000 1.215 305 W CA 1.651 59.001 57.345 0.008 0.000 1.211 305 W CB -0.929 28.535 29.460 0.007 0.000 1.131 305 W HN 0.366 nan 8.180 nan 0.000 0.552 306 M N 1.890 120.989 119.600 -0.835 0.000 2.193 306 M HA -0.064 4.416 4.480 0.000 0.000 0.265 306 M C 2.153 178.292 176.300 -0.268 0.000 1.071 306 M CA 1.847 56.757 55.300 -0.650 0.000 1.140 306 M CB -0.722 31.385 32.600 -0.821 0.000 1.369 306 M HN -0.030 nan 8.290 nan 0.000 0.423 307 E N 0.104 120.174 120.200 -0.217 0.000 2.077 307 E HA -0.198 4.152 4.350 0.000 0.000 0.193 307 E C 2.141 178.701 176.600 -0.067 0.000 0.989 307 E CA 1.788 58.124 56.400 -0.106 0.000 0.800 307 E CB -0.479 29.173 29.700 -0.079 0.000 0.746 307 E HN 0.558 nan 8.360 nan 0.000 0.452 308 I N 1.340 121.870 120.570 -0.067 0.000 2.127 308 I HA -0.305 3.865 4.170 0.000 0.000 0.241 308 I C 2.634 178.718 176.117 -0.055 0.000 1.075 308 I CA 1.163 62.416 61.300 -0.079 0.000 1.334 308 I CB -0.388 37.573 38.000 -0.064 0.000 1.040 308 I HN 0.087 nan 8.210 nan 0.000 0.405 309 L N 0.216 121.430 121.223 -0.015 0.000 2.012 309 L HA -0.245 4.095 4.340 0.000 0.000 0.210 309 L C 2.618 179.489 176.870 0.002 0.000 1.073 309 L CA 1.206 56.056 54.840 0.016 0.000 0.748 309 L CB -0.455 41.647 42.059 0.071 0.000 0.891 309 L HN 0.240 nan 8.230 nan 0.000 0.431 310 I N -0.571 119.991 120.570 -0.014 0.000 2.142 310 I HA -0.295 3.876 4.170 0.000 0.000 0.240 310 I C 2.535 178.658 176.117 0.011 0.000 1.078 310 I CA 1.341 62.634 61.300 -0.012 0.000 1.343 310 I CB -1.180 36.811 38.000 -0.016 0.000 1.046 310 I HN 0.224 nan 8.210 nan 0.000 0.405 311 L N 1.377 122.633 121.223 0.054 0.000 2.089 311 L HA -0.162 4.178 4.340 0.000 0.000 0.213 311 L C 2.405 179.392 176.870 0.195 0.000 1.079 311 L CA 2.196 57.128 54.840 0.155 0.000 0.758 311 L CB -1.399 40.751 42.059 0.152 0.000 0.891 311 L HN 0.277 nan 8.230 nan 0.000 0.433 312 G N -1.324 107.556 108.800 0.134 0.000 2.552 312 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 312 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 312 G C 1.576 176.424 174.900 -0.087 0.000 1.240 312 G CA 1.311 46.460 45.100 0.080 0.000 0.796 312 G HN 0.300 nan 8.290 nan 0.000 0.568 313 V N 0.510 120.336 119.914 -0.146 0.000 2.439 313 V HA -0.209 3.911 4.120 0.000 0.000 0.253 313 V C 3.032 178.968 176.094 -0.263 0.000 1.074 313 V CA 1.581 63.701 62.300 -0.299 0.000 1.076 313 V CB -0.522 30.970 31.823 -0.551 0.000 0.664 313 V HN 0.237 nan 8.190 nan 0.000 0.461 314 V N -1.173 118.650 119.914 -0.152 0.000 2.270 314 V HA -0.286 3.835 4.120 0.000 0.000 0.245 314 V C 2.161 178.168 176.094 -0.145 0.000 1.043 314 V CA 2.481 64.730 62.300 -0.086 0.000 1.014 314 V CB -0.718 31.145 31.823 0.067 0.000 0.645 314 V HN 0.634 nan 8.190 nan 0.000 0.447 315 Y N 1.122 121.189 120.300 -0.389 0.000 2.224 315 Y HA -0.207 4.343 4.550 0.000 0.000 0.289 315 Y C 2.668 178.314 175.900 -0.423 0.000 1.146 315 Y CA 1.688 59.429 58.100 -0.597 0.000 1.182 315 Y CB -0.207 37.393 38.460 -1.433 0.000 0.983 315 Y HN 0.101 nan 8.280 nan 0.000 0.524 316 R N -0.884 119.432 120.500 -0.306 0.000 2.120 316 R HA -0.113 4.227 4.340 0.000 0.000 0.234 316 R C 2.073 178.159 176.300 -0.357 0.000 1.123 316 R CA 1.485 57.406 56.100 -0.298 0.000 0.975 316 R CB -0.265 29.885 30.300 -0.250 0.000 0.866 316 R HN 0.181 nan 8.270 nan 0.000 0.446 317 S N 0.506 116.007 115.700 -0.332 0.000 2.548 317 S HA 0.130 4.600 4.470 0.000 0.000 0.215 317 S C 1.646 176.182 174.600 -0.107 0.000 0.976 317 S CA -0.027 57.996 58.200 -0.294 0.000 0.908 317 S CB 0.116 63.162 63.200 -0.257 0.000 0.781 317 S HN 0.172 nan 8.310 nan 0.000 0.519 318 L N 1.909 123.030 121.223 -0.169 0.000 1.963 318 L HA -0.192 4.148 4.340 0.000 0.000 0.220 318 L C 2.488 179.361 176.870 0.005 0.000 1.076 318 L CA 1.689 56.461 54.840 -0.112 0.000 0.772 318 L CB -1.175 40.721 42.059 -0.271 0.000 0.892 318 L HN 0.419 nan 8.230 nan 0.000 0.435 319 S N -1.246 114.478 115.700 0.039 0.000 2.693 319 S HA -0.010 4.460 4.470 0.000 0.000 0.243 319 S C 0.319 174.954 174.600 0.059 0.000 0.973 319 S CA 0.268 58.499 58.200 0.051 0.000 0.969 319 S CB -0.882 62.331 63.200 0.021 0.000 0.771 319 S HN 0.228 nan 8.310 nan 0.000 0.542 320 F N 0.423 120.319 119.950 -0.090 0.000 2.712 320 F HA 0.717 5.244 4.527 0.000 0.000 0.367 320 F C 0.663 176.433 175.800 -0.050 0.000 1.132 320 F CA -0.702 57.259 58.000 -0.064 0.000 1.066 320 F CB 1.129 40.090 39.000 -0.064 0.000 1.416 320 F HN 0.107 nan 8.300 nan 0.000 0.515 321 E N -0.401 119.903 120.200 0.173 0.000 2.241 321 E HA 0.399 4.750 4.350 0.000 0.000 0.263 321 E C -0.767 175.884 176.600 0.085 0.000 0.882 321 E CA -0.752 55.697 56.400 0.081 0.000 0.769 321 E CB 0.929 30.644 29.700 0.024 0.000 1.185 321 E HN 0.696 nan 8.360 nan 0.000 0.415 322 D N 0.824 121.257 120.400 0.056 0.000 3.018 322 D HA -0.170 4.470 4.640 0.000 0.000 0.224 322 D C -0.092 176.238 176.300 0.051 0.000 1.185 322 D CA 1.988 56.013 54.000 0.042 0.000 0.858 322 D CB -0.679 40.141 40.800 0.033 0.000 1.112 322 D HN 0.796 nan 8.370 nan 0.000 0.415 323 E N -0.719 119.520 120.200 0.066 0.000 2.288 323 E HA 0.572 4.922 4.350 0.000 0.000 0.268 323 E C -0.608 175.966 176.600 -0.043 0.000 0.885 323 E CA -1.023 55.403 56.400 0.043 0.000 0.767 323 E CB 2.016 31.777 29.700 0.102 0.000 1.220 323 E HN -0.136 nan 8.360 nan 0.000 0.427 324 L N 2.415 123.610 121.223 -0.048 0.000 2.298 324 L HA 0.258 4.599 4.340 0.000 0.000 0.284 324 L C -0.990 175.772 176.870 -0.180 0.000 1.013 324 L CA -0.620 54.132 54.840 -0.146 0.000 0.824 324 L CB 1.741 43.754 42.059 -0.076 0.000 1.221 324 L HN 0.333 nan 8.230 nan 0.000 0.418 325 V N 6.054 125.749 119.914 -0.364 0.000 2.353 325 V HA 0.081 4.201 4.120 0.000 0.000 0.264 325 V C 0.278 176.215 176.094 -0.262 0.000 1.049 325 V CA -0.021 62.089 62.300 -0.317 0.000 0.896 325 V CB 0.076 31.590 31.823 -0.516 0.000 1.025 325 V HN 0.670 nan 8.190 nan 0.000 0.475 326 Y N 3.070 123.334 120.300 -0.060 0.000 2.503 326 Y HA 0.581 5.131 4.550 0.000 0.000 0.278 326 Y C 1.117 176.981 175.900 -0.060 0.000 1.111 326 Y CA 0.689 58.764 58.100 -0.042 0.000 1.270 326 Y CB 0.555 39.014 38.460 -0.001 0.000 1.063 326 Y HN 0.673 nan 8.280 nan 0.000 0.548 327 A N -0.904 121.976 122.820 0.100 0.000 2.590 327 A HA 0.321 4.641 4.320 0.000 0.000 0.296 327 A C -0.420 177.157 177.584 -0.011 0.000 1.050 327 A CA -0.617 51.411 52.037 -0.015 0.000 0.697 327 A CB 0.241 19.263 19.000 0.037 0.000 1.277 327 A HN 0.021 nan 8.150 nan 0.000 0.411 328 D N 0.867 121.201 120.400 -0.110 0.000 2.190 328 D HA -0.168 4.472 4.640 0.000 0.000 0.200 328 D C 1.164 177.528 176.300 0.107 0.000 0.992 328 D CA 2.249 56.247 54.000 -0.002 0.000 0.854 328 D CB 0.041 40.851 40.800 0.016 0.000 0.936 328 D HN 0.720 nan 8.370 nan 0.000 0.462 329 D N -1.543 118.965 120.400 0.181 0.000 2.333 329 D HA -0.126 4.515 4.640 0.000 0.000 0.208 329 D C 0.127 176.525 176.300 0.164 0.000 0.984 329 D CA 0.060 54.177 54.000 0.195 0.000 0.873 329 D CB -0.527 40.431 40.800 0.263 0.000 0.935 329 D HN 0.230 nan 8.370 nan 0.000 0.521 330 Y N 0.557 120.891 120.300 0.057 0.000 2.388 330 Y HA 0.450 5.001 4.550 0.000 0.000 0.328 330 Y C -0.830 175.104 175.900 0.057 0.000 0.963 330 Y CA -0.854 57.275 58.100 0.049 0.000 1.240 330 Y CB 0.871 39.355 38.460 0.039 0.000 1.118 330 Y HN -0.229 nan 8.280 nan 0.000 0.484 331 I N 6.643 127.179 120.570 -0.057 0.000 2.411 331 I HA 0.347 4.517 4.170 0.000 0.000 0.284 331 I C -0.725 175.384 176.117 -0.014 0.000 1.012 331 I CA -0.595 60.708 61.300 0.005 0.000 1.119 331 I CB 1.427 39.411 38.000 -0.028 0.000 1.261 331 I HN 0.494 nan 8.210 nan 0.000 0.448 332 M N 6.328 125.998 119.600 0.118 0.000 2.108 332 M HA 0.227 4.707 4.480 0.000 0.000 0.354 332 M C -0.302 176.042 176.300 0.074 0.000 1.229 332 M CA -0.398 54.967 55.300 0.107 0.000 1.081 332 M CB 0.847 33.587 32.600 0.233 0.000 1.606 332 M HN 0.509 nan 8.290 nan 0.000 0.467 333 D N 2.279 122.704 120.400 0.041 0.000 2.385 333 D HA 0.106 4.746 4.640 0.000 0.000 0.254 333 D C 0.540 176.865 176.300 0.042 0.000 1.053 333 D CA -0.409 53.615 54.000 0.040 0.000 0.992 333 D CB 1.030 41.848 40.800 0.028 0.000 1.145 333 D HN 0.751 nan 8.370 nan 0.000 0.523 334 E N 0.087 120.309 120.200 0.036 0.000 2.136 334 E HA -0.292 4.058 4.350 0.000 0.000 0.208 334 E C 0.991 177.609 176.600 0.030 0.000 1.035 334 E CA 2.155 58.575 56.400 0.032 0.000 0.838 334 E CB 0.101 29.815 29.700 0.024 0.000 0.748 334 E HN 0.420 nan 8.360 nan 0.000 0.459 335 D N -0.142 120.273 120.400 0.024 0.000 2.091 335 D HA -0.147 4.493 4.640 0.000 0.000 0.199 335 D C 2.120 178.436 176.300 0.026 0.000 0.980 335 D CA 1.091 55.104 54.000 0.021 0.000 0.831 335 D CB -0.372 40.436 40.800 0.014 0.000 0.987 335 D HN 0.386 nan 8.370 nan 0.000 0.460 336 Q N 0.846 120.661 119.800 0.024 0.000 2.173 336 Q HA -0.140 4.201 4.340 0.000 0.000 0.208 336 Q C 2.326 178.358 176.000 0.053 0.000 0.989 336 Q CA 1.306 57.126 55.803 0.029 0.000 0.872 336 Q CB -0.123 28.620 28.738 0.009 0.000 0.909 336 Q HN 0.102 nan 8.270 nan 0.000 0.420 337 S N 0.696 116.431 115.700 0.059 0.000 2.363 337 S HA -0.245 4.225 4.470 0.000 0.000 0.218 337 S C 2.372 177.003 174.600 0.052 0.000 1.035 337 S CA 1.836 60.075 58.200 0.066 0.000 1.043 337 S CB -0.731 62.508 63.200 0.066 0.000 0.986 337 S HN 0.592 nan 8.310 nan 0.000 0.423 338 K N 1.305 121.729 120.400 0.040 0.000 2.144 338 K HA -0.132 4.188 4.320 0.000 0.000 0.209 338 K C 2.381 179.003 176.600 0.036 0.000 1.047 338 K CA 2.077 58.384 56.287 0.033 0.000 0.927 338 K CB -2.166 30.349 32.500 0.025 0.000 0.716 338 K HN 0.503 nan 8.250 nan 0.000 0.454 339 L N -0.498 120.748 121.223 0.038 0.000 2.093 339 L HA 0.487 4.827 4.340 0.000 0.000 0.208 339 L C 2.920 179.818 176.870 0.047 0.000 1.085 339 L CA 2.628 57.491 54.840 0.039 0.000 0.755 339 L CB -1.614 40.467 42.059 0.037 0.000 0.904 339 L HN 0.781 nan 8.230 nan 0.000 0.435 340 A N -1.678 121.177 122.820 0.058 0.000 2.218 340 A HA 0.406 4.726 4.320 0.000 0.000 0.209 340 A C 2.276 179.907 177.584 0.078 0.000 1.168 340 A CA 1.201 53.277 52.037 0.066 0.000 0.804 340 A CB -0.598 18.444 19.000 0.069 0.000 0.834 340 A HN 2.142 nan 8.150 nan 0.000 0.482 341 G N -0.900 107.942 108.800 0.070 0.000 2.179 341 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 341 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 341 G C 0.592 175.539 174.900 0.078 0.000 0.977 341 G CA 0.438 45.586 45.100 0.081 0.000 0.641 341 G HN 0.534 nan 8.290 nan 0.000 0.533 342 L N 0.367 121.633 121.223 0.072 0.000 2.672 342 L HA 0.310 4.650 4.340 0.000 0.000 0.236 342 L C 2.448 179.329 176.870 0.019 0.000 1.186 342 L CA -0.151 54.715 54.840 0.044 0.000 0.977 342 L CB -0.194 41.912 42.059 0.078 0.000 1.203 342 L HN 0.275 nan 8.230 nan 0.000 0.448 343 L N 0.331 121.562 121.223 0.014 0.000 1.970 343 L HA -0.244 4.096 4.340 0.000 0.000 0.212 343 L C 2.050 178.914 176.870 -0.011 0.000 1.071 343 L CA 2.059 56.905 54.840 0.010 0.000 0.751 343 L CB -0.334 41.730 42.059 0.010 0.000 0.889 343 L HN 0.272 nan 8.230 nan 0.000 0.432 344 D N -0.820 119.556 120.400 -0.041 0.000 2.084 344 D HA -0.192 4.448 4.640 0.000 0.000 0.194 344 D C 2.166 178.427 176.300 -0.064 0.000 0.990 344 D CA 1.515 55.480 54.000 -0.058 0.000 0.826 344 D CB -0.390 40.359 40.800 -0.086 0.000 0.971 344 D HN 0.275 nan 8.370 nan 0.000 0.453 345 L N 1.487 122.649 121.223 -0.101 0.000 1.970 345 L HA -0.159 4.181 4.340 0.000 0.000 0.212 345 L C 1.746 178.616 176.870 -0.000 0.000 1.071 345 L CA 1.746 56.545 54.840 -0.069 0.000 0.751 345 L CB -0.777 41.234 42.059 -0.080 0.000 0.889 345 L HN -0.026 nan 8.230 nan 0.000 0.432 346 N N -0.144 118.578 118.700 0.036 0.000 2.104 346 N HA -0.208 4.532 4.740 0.000 0.000 0.190 346 N C 1.579 177.106 175.510 0.028 0.000 1.024 346 N CA 1.428 54.519 53.050 0.068 0.000 0.853 346 N CB -0.428 38.123 38.487 0.108 0.000 1.008 346 N HN 0.467 nan 8.380 nan 0.000 0.424 347 N N 1.066 119.773 118.700 0.012 0.000 2.272 347 N HA -0.083 4.657 4.740 0.000 0.000 0.185 347 N C 1.487 176.992 175.510 -0.009 0.000 1.014 347 N CA 0.733 53.784 53.050 0.001 0.000 0.870 347 N CB -0.041 38.444 38.487 -0.004 0.000 0.975 347 N HN 0.261 nan 8.380 nan 0.000 0.433 348 A N 0.527 123.338 122.820 -0.013 0.000 1.935 348 A HA 0.095 4.415 4.320 0.000 0.000 0.214 348 A C 2.254 179.826 177.584 -0.020 0.000 1.178 348 A CA 0.266 52.291 52.037 -0.021 0.000 0.640 348 A CB -0.259 18.726 19.000 -0.024 0.000 0.825 348 A HN 0.157 nan 8.150 nan 0.000 0.447 349 I N -0.202 120.361 120.570 -0.011 0.000 2.226 349 I HA -0.251 3.919 4.170 0.000 0.000 0.245 349 I C 2.312 178.414 176.117 -0.024 0.000 1.100 349 I CA 1.056 62.346 61.300 -0.016 0.000 1.374 349 I CB -0.307 37.686 38.000 -0.012 0.000 1.057 349 I HN 0.269 nan 8.210 nan 0.000 0.413 350 L N 0.181 121.393 121.223 -0.019 0.000 2.131 350 L HA -0.242 4.098 4.340 0.000 0.000 0.210 350 L C 2.685 179.542 176.870 -0.022 0.000 1.092 350 L CA 1.274 56.103 54.840 -0.019 0.000 0.759 350 L CB -0.421 41.634 42.059 -0.007 0.000 0.903 350 L HN 0.374 nan 8.230 nan 0.000 0.435 351 Q N -0.134 119.649 119.800 -0.028 0.000 2.124 351 Q HA -0.256 4.085 4.340 0.000 0.000 0.202 351 Q C 2.261 178.221 176.000 -0.066 0.000 0.977 351 Q CA 1.409 57.188 55.803 -0.041 0.000 0.850 351 Q CB -0.012 28.701 28.738 -0.041 0.000 0.901 351 Q HN 0.364 nan 8.270 nan 0.000 0.429 352 L N -0.040 121.145 121.223 -0.064 0.000 2.012 352 L HA -0.175 4.165 4.340 0.000 0.000 0.210 352 L C 2.176 178.991 176.870 -0.092 0.000 1.073 352 L CA 1.521 56.299 54.840 -0.103 0.000 0.748 352 L CB -0.622 41.419 42.059 -0.029 0.000 0.891 352 L HN 0.088 nan 8.230 nan 0.000 0.431 353 V N -0.485 119.431 119.914 0.002 0.000 2.407 353 V HA -0.322 3.798 4.120 0.000 0.000 0.248 353 V C 2.620 178.726 176.094 0.021 0.000 1.055 353 V CA 1.930 64.263 62.300 0.054 0.000 1.049 353 V CB -0.754 31.077 31.823 0.013 0.000 0.662 353 V HN 0.468 nan 8.190 nan 0.000 0.455 354 K N 0.462 120.851 120.400 -0.018 0.000 2.044 354 K HA -0.289 4.031 4.320 0.000 0.000 0.210 354 K C 2.505 179.086 176.600 -0.032 0.000 1.049 354 K CA 2.434 58.709 56.287 -0.021 0.000 0.927 354 K CB -0.260 32.222 32.500 -0.031 0.000 0.713 354 K HN 0.551 nan 8.250 nan 0.000 0.443 355 K N 0.104 120.447 120.400 -0.096 0.000 2.025 355 K HA -0.148 4.172 4.320 0.000 0.000 0.207 355 K C 1.964 178.528 176.600 -0.061 0.000 1.049 355 K CA 1.677 57.886 56.287 -0.132 0.000 0.933 355 K CB -1.166 31.175 32.500 -0.264 0.000 0.714 355 K HN 0.188 nan 8.250 nan 0.000 0.438 356 Y N 0.897 121.204 120.300 0.012 0.000 2.333 356 Y HA -0.039 4.512 4.550 0.001 0.000 0.290 356 Y C 2.468 178.377 175.900 0.014 0.000 1.144 356 Y CA 1.436 59.550 58.100 0.024 0.000 1.228 356 Y CB -0.240 38.237 38.460 0.028 0.000 0.985 356 Y HN 0.308 nan 8.280 nan 0.000 0.542 357 K N 0.055 120.541 120.400 0.143 0.000 2.062 357 K HA -0.155 4.165 4.320 0.000 0.000 0.205 357 K C 2.498 179.136 176.600 0.064 0.000 1.051 357 K CA 1.257 57.588 56.287 0.074 0.000 0.941 357 K CB -0.200 32.323 32.500 0.038 0.000 0.719 357 K HN 0.312 nan 8.250 nan 0.000 0.440 358 S N 1.243 116.974 115.700 0.052 0.000 2.374 358 S HA -0.224 4.246 4.470 0.000 0.000 0.227 358 S C 1.721 176.358 174.600 0.061 0.000 1.037 358 S CA 1.733 59.957 58.200 0.040 0.000 1.024 358 S CB -0.498 62.714 63.200 0.020 0.000 0.861 358 S HN 0.491 nan 8.310 nan 0.000 0.456 359 M N -0.858 118.799 119.600 0.095 0.000 2.549 359 M HA 0.578 5.058 4.480 0.000 0.000 0.273 359 M C 0.434 176.821 176.300 0.144 0.000 1.213 359 M CA 0.152 55.523 55.300 0.119 0.000 0.976 359 M CB -0.343 32.338 32.600 0.135 0.000 1.457 359 M HN 0.257 nan 8.290 nan 0.000 0.485 360 K N 1.166 121.636 120.400 0.118 0.000 4.430 360 K HA -0.131 4.190 4.320 0.000 0.000 0.283 360 K C -0.497 176.192 176.600 0.148 0.000 0.845 360 K CA 1.076 57.429 56.287 0.110 0.000 0.819 360 K CB -2.925 29.631 32.500 0.094 0.000 1.735 360 K HN 0.634 nan 8.250 nan 0.000 0.429 361 L N 1.476 122.785 121.223 0.143 0.000 2.540 361 L HA 0.229 4.569 4.340 0.000 0.000 0.276 361 L C 0.698 177.683 176.870 0.192 0.000 1.212 361 L CA 0.589 55.516 54.840 0.145 0.000 0.893 361 L CB 0.584 42.671 42.059 0.046 0.000 1.138 361 L HN 0.660 nan 8.230 nan 0.000 0.491 362 E N 4.012 124.350 120.200 0.229 0.000 2.214 362 E HA 0.143 4.493 4.350 0.000 0.000 0.274 362 E C 0.330 177.081 176.600 0.251 0.000 0.977 362 E CA -0.681 55.877 56.400 0.264 0.000 0.827 362 E CB 1.589 31.461 29.700 0.287 0.000 1.130 362 E HN 0.519 nan 8.360 nan 0.000 0.394 363 K N 1.810 122.370 120.400 0.266 0.000 2.107 363 K HA -0.306 4.014 4.320 0.000 0.000 0.211 363 K C 1.249 177.826 176.600 -0.038 0.000 1.049 363 K CA 1.921 58.217 56.287 0.015 0.000 0.927 363 K CB 0.127 32.678 32.500 0.084 0.000 0.714 363 K HN 0.422 nan 8.250 nan 0.000 0.452 364 E N 0.344 120.522 120.200 -0.037 0.000 2.051 364 E HA -0.181 4.170 4.350 0.000 0.000 0.192 364 E C 1.809 178.233 176.600 -0.293 0.000 0.991 364 E CA 1.751 58.013 56.400 -0.230 0.000 0.799 364 E CB 0.047 29.495 29.700 -0.420 0.000 0.748 364 E HN 0.409 nan 8.360 nan 0.000 0.449 365 E N -0.277 119.830 120.200 -0.154 0.000 2.150 365 E HA -0.169 4.181 4.350 0.000 0.000 0.193 365 E C 1.748 178.302 176.600 -0.076 0.000 0.985 365 E CA 0.688 57.032 56.400 -0.092 0.000 0.814 365 E CB -0.165 29.559 29.700 0.041 0.000 0.752 365 E HN 0.208 nan 8.360 nan 0.000 0.466 366 F N 2.043 121.847 119.950 -0.244 0.000 2.031 366 F HA -0.229 4.298 4.527 0.000 0.000 0.295 366 F C 2.312 177.947 175.800 -0.276 0.000 1.133 366 F CA 1.595 59.394 58.000 -0.335 0.000 1.188 366 F CB -0.831 37.784 39.000 -0.642 0.000 0.974 366 F HN -0.082 nan 8.300 nan 0.000 0.473 367 V N -1.174 118.405 119.914 -0.559 0.000 2.370 367 V HA -0.312 3.808 4.120 0.000 0.000 0.252 367 V C 1.933 177.846 176.094 -0.301 0.000 1.068 367 V CA 2.634 64.624 62.300 -0.518 0.000 1.061 367 V CB -1.979 29.707 31.823 -0.227 0.000 0.656 367 V HN 0.530 nan 8.190 nan 0.000 0.455 368 T N 0.662 115.073 114.554 -0.237 0.000 2.851 368 T HA 0.106 4.456 4.350 0.000 0.000 0.262 368 T C 1.945 176.573 174.700 -0.120 0.000 1.043 368 T CA 1.719 63.730 62.100 -0.148 0.000 1.140 368 T CB -0.334 68.450 68.868 -0.140 0.000 0.872 368 T HN 0.430 nan 8.240 nan 0.000 0.446 369 L N 0.474 121.610 121.223 -0.145 0.000 2.056 369 L HA -0.056 4.284 4.340 0.000 0.000 0.207 369 L C 2.801 179.599 176.870 -0.120 0.000 1.078 369 L CA 1.233 56.017 54.840 -0.093 0.000 0.749 369 L CB -0.432 41.592 42.059 -0.058 0.000 0.901 369 L HN 0.192 nan 8.230 nan 0.000 0.433 370 K N 0.066 120.310 120.400 -0.260 0.000 2.015 370 K HA -0.276 4.044 4.320 0.000 0.000 0.216 370 K C 2.150 178.768 176.600 0.030 0.000 1.052 370 K CA 1.895 58.045 56.287 -0.229 0.000 0.937 370 K CB -0.282 31.903 32.500 -0.524 0.000 0.719 370 K HN 0.317 nan 8.250 nan 0.000 0.446 371 A N 1.215 124.088 122.820 0.088 0.000 1.908 371 A HA -0.184 4.136 4.320 0.000 0.000 0.218 371 A C 2.104 179.678 177.584 -0.016 0.000 1.181 371 A CA 1.582 53.645 52.037 0.043 0.000 0.627 371 A CB -0.627 18.344 19.000 -0.049 0.000 0.818 371 A HN 0.297 nan 8.150 nan 0.000 0.445 372 I N -0.299 120.257 120.570 -0.022 0.000 2.179 372 I HA -0.291 3.879 4.170 0.000 0.000 0.242 372 I C 2.996 179.105 176.117 -0.014 0.000 1.088 372 I CA 1.081 62.370 61.300 -0.019 0.000 1.357 372 I CB -0.458 37.530 38.000 -0.021 0.000 1.051 372 I HN 0.360 nan 8.210 nan 0.000 0.409 373 A N 0.863 123.675 122.820 -0.012 0.000 1.948 373 A HA -0.253 4.067 4.320 0.000 0.000 0.220 373 A C 2.283 179.868 177.584 0.002 0.000 1.177 373 A CA 1.853 53.885 52.037 -0.008 0.000 0.636 373 A CB -0.866 18.127 19.000 -0.012 0.000 0.815 373 A HN 0.431 nan 8.150 nan 0.000 0.449 374 L N -0.365 120.867 121.223 0.014 0.000 1.989 374 L HA -0.084 4.256 4.340 0.000 0.000 0.211 374 L C 2.510 179.394 176.870 0.024 0.000 1.071 374 L CA 2.577 57.428 54.840 0.019 0.000 0.749 374 L CB -0.615 41.434 42.059 -0.016 0.000 0.890 374 L HN 0.293 nan 8.230 nan 0.000 0.431 375 A N -1.295 121.534 122.820 0.014 0.000 2.169 375 A HA -0.053 4.267 4.320 0.000 0.000 0.212 375 A C 1.875 179.474 177.584 0.026 0.000 1.153 375 A CA 1.051 53.113 52.037 0.041 0.000 0.756 375 A CB -0.767 18.258 19.000 0.041 0.000 0.813 375 A HN 0.614 nan 8.150 nan 0.000 0.471 376 N N -0.144 118.561 118.700 0.007 0.000 2.235 376 N HA -0.039 4.701 4.740 0.000 0.000 0.209 376 N C 1.351 176.859 175.510 -0.004 0.000 1.122 376 N CA 0.795 53.842 53.050 -0.006 0.000 0.845 376 N CB -0.102 38.370 38.487 -0.023 0.000 1.004 376 N HN 0.320 nan 8.380 nan 0.000 0.499 377 S N -0.417 115.287 115.700 0.008 0.000 2.488 377 S HA -0.173 4.298 4.470 0.000 0.000 0.246 377 S C 0.011 174.611 174.600 -0.001 0.000 0.992 377 S CA 0.671 58.874 58.200 0.005 0.000 0.963 377 S CB -0.332 62.884 63.200 0.027 0.000 0.754 377 S HN 0.334 nan 8.310 nan 0.000 0.519 378 D N 1.122 121.521 120.400 -0.002 0.000 2.812 378 D HA -0.129 4.511 4.640 0.000 0.000 0.237 378 D C -0.404 175.886 176.300 -0.017 0.000 1.162 378 D CA 0.985 54.977 54.000 -0.013 0.000 0.740 378 D CB -1.544 39.244 40.800 -0.021 0.000 1.000 378 D HN 0.522 nan 8.370 nan 0.000 0.416 379 S N 0.001 115.697 115.700 -0.006 0.000 2.513 379 S HA 0.337 4.807 4.470 0.000 0.000 0.276 379 S C 1.458 176.011 174.600 -0.079 0.000 1.254 379 S CA -0.548 57.646 58.200 -0.011 0.000 1.053 379 S CB 1.136 64.361 63.200 0.043 0.000 0.958 379 S HN 0.308 nan 8.310 nan 0.000 0.491 380 M N 3.685 123.163 119.600 -0.203 0.000 2.374 380 M HA -0.014 4.466 4.480 0.000 0.000 0.264 380 M C 0.146 176.161 176.300 -0.475 0.000 1.067 380 M CA 1.097 56.159 55.300 -0.397 0.000 1.103 380 M CB -0.085 32.146 32.600 -0.615 0.000 1.402 380 M HN 0.686 nan 8.290 nan 0.000 0.444 381 H N -0.038 119.046 119.070 0.024 0.000 2.476 381 H HA 0.386 4.942 4.556 0.000 0.000 0.256 381 H C -0.583 174.756 175.328 0.018 0.000 1.321 381 H CA -0.169 55.891 56.048 0.020 0.000 1.056 381 H CB -0.425 29.351 29.762 0.023 0.000 1.643 381 H HN 0.256 nan 8.280 nan 0.000 0.541 382 I N 0.498 121.111 120.570 0.073 0.000 2.498 382 I HA 0.081 4.251 4.170 0.000 0.000 0.301 382 I C 1.129 177.268 176.117 0.037 0.000 0.984 382 I CA -0.386 60.945 61.300 0.052 0.000 1.204 382 I CB 2.047 40.065 38.000 0.030 0.000 1.362 382 I HN 0.217 nan 8.210 nan 0.000 0.471 383 E N 1.936 122.152 120.200 0.026 0.000 2.022 383 E HA -0.095 4.255 4.350 0.000 0.000 0.190 383 E C 0.107 176.710 176.600 0.005 0.000 0.973 383 E CA 0.588 56.997 56.400 0.015 0.000 0.816 383 E CB 0.138 29.842 29.700 0.006 0.000 0.781 383 E HN 0.492 nan 8.360 nan 0.000 0.456 384 D N 1.213 121.612 120.400 -0.002 0.000 2.558 384 D HA 0.048 4.688 4.640 0.000 0.000 0.221 384 D C 0.775 177.073 176.300 -0.004 0.000 1.143 384 D CA -0.069 53.927 54.000 -0.007 0.000 1.010 384 D CB 0.731 41.520 40.800 -0.018 0.000 1.068 384 D HN -0.127 nan 8.370 nan 0.000 0.511 385 V N 2.616 122.531 119.914 0.000 0.000 2.392 385 V HA -0.262 3.858 4.120 0.000 0.000 0.249 385 V C 2.351 178.445 176.094 0.001 0.000 1.059 385 V CA 2.202 64.503 62.300 0.002 0.000 1.051 385 V CB -0.403 31.420 31.823 0.001 0.000 0.658 385 V HN 0.577 nan 8.190 nan 0.000 0.455 386 E N 0.698 120.897 120.200 -0.002 0.000 2.031 386 E HA -0.233 4.117 4.350 0.000 0.000 0.193 386 E C 2.185 178.783 176.600 -0.003 0.000 0.994 386 E CA 1.637 58.036 56.400 -0.002 0.000 0.800 386 E CB -0.405 29.293 29.700 -0.004 0.000 0.752 386 E HN 0.515 nan 8.360 nan 0.000 0.447 387 A N 0.588 123.403 122.820 -0.008 0.000 1.978 387 A HA -0.138 4.183 4.320 0.000 0.000 0.220 387 A C 2.426 180.008 177.584 -0.004 0.000 1.170 387 A CA 1.591 53.621 52.037 -0.013 0.000 0.636 387 A CB -0.639 18.346 19.000 -0.026 0.000 0.810 387 A HN 0.257 nan 8.150 nan 0.000 0.448 388 V N -0.391 119.524 119.914 0.002 0.000 2.379 388 V HA -0.252 3.868 4.120 0.000 0.000 0.245 388 V C 2.702 178.808 176.094 0.020 0.000 1.044 388 V CA 2.239 64.549 62.300 0.017 0.000 1.036 388 V CB -0.720 31.116 31.823 0.021 0.000 0.664 388 V HN 0.702 nan 8.190 nan 0.000 0.453 389 Q N 1.384 121.192 119.800 0.013 0.000 2.061 389 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 389 Q C 2.225 178.237 176.000 0.019 0.000 0.984 389 Q CA 2.981 58.793 55.803 0.015 0.000 0.846 389 Q CB -0.604 28.141 28.738 0.011 0.000 0.902 389 Q HN 0.605 nan 8.270 nan 0.000 0.421 390 K N 0.275 120.682 120.400 0.012 0.000 2.103 390 K HA -0.131 4.189 4.320 0.000 0.000 0.207 390 K C 1.954 178.562 176.600 0.014 0.000 1.048 390 K CA 1.529 57.822 56.287 0.010 0.000 0.930 390 K CB -1.284 31.216 32.500 -0.000 0.000 0.716 390 K HN 0.367 nan 8.250 nan 0.000 0.444 391 L N 1.196 122.431 121.223 0.019 0.000 2.093 391 L HA -0.130 4.210 4.340 0.000 0.000 0.208 391 L C 2.581 179.469 176.870 0.030 0.000 1.085 391 L CA 1.955 56.811 54.840 0.026 0.000 0.755 391 L CB -0.256 41.833 42.059 0.050 0.000 0.904 391 L HN 0.571 nan 8.230 nan 0.000 0.435 392 Q N -0.956 118.864 119.800 0.034 0.000 2.172 392 Q HA -0.165 4.175 4.340 0.000 0.000 0.200 392 Q C 1.647 177.695 176.000 0.080 0.000 0.964 392 Q CA 1.435 57.261 55.803 0.039 0.000 0.855 392 Q CB -0.164 28.586 28.738 0.021 0.000 0.918 392 Q HN 0.526 nan 8.270 nan 0.000 0.444 393 D N 0.361 120.806 120.400 0.075 0.000 2.117 393 D HA -0.110 4.530 4.640 0.000 0.000 0.198 393 D C 2.066 178.400 176.300 0.057 0.000 0.982 393 D CA 0.833 54.889 54.000 0.093 0.000 0.828 393 D CB -0.179 40.652 40.800 0.051 0.000 0.967 393 D HN 0.023 nan 8.370 nan 0.000 0.464 394 V N 1.209 121.140 119.914 0.027 0.000 2.255 394 V HA -0.239 3.881 4.120 0.000 0.000 0.247 394 V C 2.657 178.754 176.094 0.005 0.000 1.051 394 V CA 1.375 63.675 62.300 0.000 0.000 1.018 394 V CB -0.524 31.292 31.823 -0.012 0.000 0.641 394 V HN 0.172 nan 8.190 nan 0.000 0.445 395 L N -0.881 120.356 121.223 0.023 0.000 2.141 395 L HA -0.184 4.156 4.340 0.000 0.000 0.209 395 L C 2.508 179.427 176.870 0.081 0.000 1.094 395 L CA 1.858 56.712 54.840 0.023 0.000 0.763 395 L CB -0.793 41.272 42.059 0.010 0.000 0.908 395 L HN 0.493 nan 8.230 nan 0.000 0.437 396 H N -0.067 118.993 119.070 -0.017 0.000 2.389 396 H HA -0.176 4.380 4.556 0.000 0.000 0.299 396 H C 2.194 177.519 175.328 -0.006 0.000 1.081 396 H CA 1.392 57.435 56.048 -0.008 0.000 1.345 396 H CB 0.418 30.177 29.762 -0.005 0.000 1.393 396 H HN 0.361 nan 8.280 nan 0.000 0.520 397 E N 0.233 120.397 120.200 -0.060 0.000 2.077 397 E HA -0.157 4.193 4.350 0.000 0.000 0.193 397 E C 2.364 178.927 176.600 -0.061 0.000 0.989 397 E CA 0.746 57.068 56.400 -0.130 0.000 0.800 397 E CB -0.069 29.578 29.700 -0.089 0.000 0.746 397 E HN 0.566 nan 8.360 nan 0.000 0.452 398 A N 0.984 123.790 122.820 -0.024 0.000 1.908 398 A HA -0.207 4.113 4.320 0.000 0.000 0.218 398 A C 2.107 179.709 177.584 0.030 0.000 1.181 398 A CA 1.315 53.343 52.037 -0.014 0.000 0.627 398 A CB -0.588 18.394 19.000 -0.030 0.000 0.818 398 A HN 0.319 nan 8.150 nan 0.000 0.445 399 L N -0.437 120.816 121.223 0.050 0.000 2.023 399 L HA -0.149 4.191 4.340 0.000 0.000 0.205 399 L C 2.554 179.484 176.870 0.101 0.000 1.073 399 L CA 2.093 56.989 54.840 0.094 0.000 0.745 399 L CB -0.635 41.491 42.059 0.112 0.000 0.900 399 L HN 0.429 nan 8.230 nan 0.000 0.435 400 Q N -0.565 119.264 119.800 0.048 0.000 2.124 400 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 400 Q C 1.858 177.862 176.000 0.007 0.000 0.977 400 Q CA 1.894 57.702 55.803 0.009 0.000 0.850 400 Q CB -0.322 28.360 28.738 -0.094 0.000 0.901 400 Q HN 0.587 nan 8.270 nan 0.000 0.429 401 D N -0.108 120.296 120.400 0.007 0.000 2.084 401 D HA -0.151 4.489 4.640 0.000 0.000 0.196 401 D C 1.659 177.990 176.300 0.052 0.000 0.985 401 D CA 0.831 54.837 54.000 0.010 0.000 0.826 401 D CB -0.311 40.485 40.800 -0.007 0.000 0.978 401 D HN 0.200 nan 8.370 nan 0.000 0.456 402 Y N 1.904 122.179 120.300 -0.041 0.000 2.081 402 Y HA -0.264 4.286 4.550 0.000 0.000 0.280 402 Y C 2.047 177.941 175.900 -0.010 0.000 1.163 402 Y CA 1.670 59.755 58.100 -0.026 0.000 1.135 402 Y CB -0.191 38.249 38.460 -0.034 0.000 0.970 402 Y HN -0.110 nan 8.280 nan 0.000 0.498 403 E N 0.368 120.529 120.200 -0.065 0.000 2.097 403 E HA -0.245 4.105 4.350 0.000 0.000 0.196 403 E C 2.421 178.962 176.600 -0.098 0.000 1.000 403 E CA 1.296 57.594 56.400 -0.170 0.000 0.804 403 E CB -0.949 28.717 29.700 -0.057 0.000 0.740 403 E HN 0.587 nan 8.360 nan 0.000 0.454 404 A N 0.617 123.406 122.820 -0.051 0.000 2.024 404 A HA -0.082 4.238 4.320 0.000 0.000 0.220 404 A C 2.318 179.878 177.584 -0.040 0.000 1.164 404 A CA 1.976 53.995 52.037 -0.030 0.000 0.643 404 A CB -0.661 18.328 19.000 -0.020 0.000 0.806 404 A HN 0.337 nan 8.150 nan 0.000 0.451 405 G N -1.861 106.893 108.800 -0.076 0.000 2.599 405 G HA2 0.051 4.012 3.960 0.000 0.000 0.210 405 G HA3 0.051 4.012 3.960 0.000 0.000 0.210 405 G C 1.497 176.348 174.900 -0.082 0.000 1.177 405 G CA 0.762 45.823 45.100 -0.065 0.000 0.835 405 G HN 0.468 nan 8.290 nan 0.000 0.575 406 Q N -0.238 119.461 119.800 -0.169 0.000 2.398 406 Q HA 0.145 4.485 4.340 0.000 0.000 0.204 406 Q C 0.162 176.140 176.000 -0.036 0.000 0.932 406 Q CA 0.364 56.099 55.803 -0.115 0.000 0.916 406 Q CB 0.204 28.828 28.738 -0.190 0.000 1.024 406 Q HN 0.593 nan 8.270 nan 0.000 0.504 407 H N -0.461 118.489 119.070 -0.201 0.000 2.418 407 H HA 0.230 4.786 4.556 0.000 0.000 0.238 407 H C 0.172 175.459 175.328 -0.068 0.000 1.403 407 H CA -0.195 55.788 56.048 -0.109 0.000 1.419 407 H CB 0.538 30.246 29.762 -0.090 0.000 1.463 407 H HN 0.210 nan 8.280 nan 0.000 0.515 408 M N 0.510 120.124 119.600 0.023 0.000 2.506 408 M HA -0.078 4.402 4.480 0.000 0.000 0.260 408 M C 1.821 178.130 176.300 0.015 0.000 1.104 408 M CA 0.810 56.117 55.300 0.012 0.000 1.112 408 M CB 0.098 32.694 32.600 -0.006 0.000 1.401 408 M HN 0.457 nan 8.290 nan 0.000 0.473 409 E N -0.010 120.198 120.200 0.013 0.000 2.338 409 E HA -0.085 4.265 4.350 0.000 0.000 0.197 409 E C -0.022 176.596 176.600 0.031 0.000 1.007 409 E CA 0.841 57.248 56.400 0.011 0.000 0.849 409 E CB -0.133 29.564 29.700 -0.006 0.000 0.774 409 E HN 0.293 nan 8.360 nan 0.000 0.506 410 D N 0.603 121.035 120.400 0.054 0.000 2.686 410 D HA 0.162 4.803 4.640 0.000 0.000 0.249 410 D C -2.039 174.289 176.300 0.048 0.000 1.260 410 D CA -1.994 52.039 54.000 0.055 0.000 0.910 410 D CB 2.355 43.202 40.800 0.078 0.000 1.323 410 D HN -0.208 nan 8.370 nan 0.000 0.561 411 P HA 0.131 nan 4.420 nan 0.000 0.245 411 P C 0.530 177.847 177.300 0.029 0.000 1.203 411 P CA 0.117 63.233 63.100 0.026 0.000 0.792 411 P CB 0.785 32.497 31.700 0.019 0.000 0.997 412 R N -0.477 120.043 120.500 0.034 0.000 2.427 412 R HA 0.263 4.603 4.340 0.000 0.000 0.262 412 R C 2.200 178.526 176.300 0.043 0.000 0.943 412 R CA -0.264 55.858 56.100 0.036 0.000 1.081 412 R CB -0.086 30.233 30.300 0.032 0.000 1.166 412 R HN 0.036 nan 8.270 nan 0.000 0.534 413 R N 1.580 122.106 120.500 0.044 0.000 2.070 413 R HA -0.130 4.210 4.340 0.000 0.000 0.232 413 R C 2.086 178.412 176.300 0.043 0.000 1.138 413 R CA 1.867 57.993 56.100 0.044 0.000 0.936 413 R CB -0.259 30.060 30.300 0.031 0.000 0.839 413 R HN 0.241 nan 8.270 nan 0.000 0.429 414 A N 0.207 123.052 122.820 0.041 0.000 1.903 414 A HA -0.173 4.147 4.320 0.000 0.000 0.219 414 A C 2.390 180.020 177.584 0.076 0.000 1.191 414 A CA 2.070 54.147 52.037 0.067 0.000 0.638 414 A CB -1.603 17.448 19.000 0.084 0.000 0.823 414 A HN 0.632 nan 8.150 nan 0.000 0.451 415 G N -0.548 108.294 108.800 0.070 0.000 2.440 415 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 415 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 415 G C 1.639 176.567 174.900 0.046 0.000 1.154 415 G CA 1.156 46.291 45.100 0.058 0.000 0.767 415 G HN 0.623 nan 8.290 nan 0.000 0.552 416 K N -0.404 120.026 120.400 0.050 0.000 2.211 416 K HA 0.085 4.406 4.320 0.000 0.000 0.203 416 K C 2.560 179.201 176.600 0.069 0.000 1.050 416 K CA 0.778 57.094 56.287 0.049 0.000 0.945 416 K CB -0.142 32.390 32.500 0.053 0.000 0.732 416 K HN 0.241 nan 8.250 nan 0.000 0.451 417 M N 0.539 120.192 119.600 0.089 0.000 2.156 417 M HA -0.069 4.411 4.480 0.000 0.000 0.264 417 M C 2.141 178.504 176.300 0.106 0.000 1.067 417 M CA 1.341 56.722 55.300 0.135 0.000 1.131 417 M CB -0.548 32.123 32.600 0.118 0.000 1.368 417 M HN 0.161 nan 8.290 nan 0.000 0.416 418 L N -0.390 120.869 121.223 0.060 0.000 2.131 418 L HA -0.188 4.152 4.340 0.000 0.000 0.210 418 L C 2.345 179.225 176.870 0.018 0.000 1.092 418 L CA 1.048 55.902 54.840 0.023 0.000 0.759 418 L CB -0.513 41.538 42.059 -0.014 0.000 0.903 418 L HN 0.340 nan 8.230 nan 0.000 0.435 419 M N -0.745 118.867 119.600 0.021 0.000 2.557 419 M HA -0.089 4.391 4.480 0.000 0.000 0.259 419 M C 1.909 178.202 176.300 -0.012 0.000 1.086 419 M CA 1.435 56.736 55.300 0.002 0.000 1.096 419 M CB -0.337 32.263 32.600 -0.000 0.000 1.424 419 M HN 0.331 nan 8.290 nan 0.000 0.488 420 T N -2.449 112.109 114.554 0.006 0.000 3.107 420 T HA 0.167 4.517 4.350 0.000 0.000 0.249 420 T C 1.536 176.239 174.700 0.005 0.000 1.096 420 T CA 0.056 62.127 62.100 -0.047 0.000 1.012 420 T CB -0.206 68.594 68.868 -0.113 0.000 0.977 420 T HN 0.325 nan 8.240 nan 0.000 0.527 421 L N 0.658 121.899 121.223 0.030 0.000 2.093 421 L HA 0.075 4.415 4.340 0.000 0.000 0.208 421 L C -0.419 176.451 176.870 -0.001 0.000 1.085 421 L CA 1.072 55.928 54.840 0.027 0.000 0.755 421 L CB -1.420 40.647 42.059 0.013 0.000 0.904 421 L HN 0.222 nan 8.230 nan 0.000 0.435 422 P HA -0.212 nan 4.420 nan 0.000 0.213 422 P C 1.764 179.048 177.300 -0.026 0.000 1.170 422 P CA 1.105 64.192 63.100 -0.022 0.000 0.898 422 P CB 0.010 31.695 31.700 -0.025 0.000 0.787 423 L N -0.453 120.748 121.223 -0.036 0.000 1.997 423 L HA -0.194 4.146 4.340 0.000 0.000 0.216 423 L C 2.177 179.029 176.870 -0.030 0.000 1.074 423 L CA 1.864 56.678 54.840 -0.043 0.000 0.763 423 L CB -1.724 40.291 42.059 -0.074 0.000 0.890 423 L HN -0.115 nan 8.230 nan 0.000 0.434 424 L N -0.349 120.867 121.223 -0.012 0.000 2.043 424 L HA -0.243 4.097 4.340 0.000 0.000 0.212 424 L C 2.708 179.567 176.870 -0.017 0.000 1.075 424 L CA 2.233 57.079 54.840 0.009 0.000 0.752 424 L CB -0.777 41.314 42.059 0.054 0.000 0.891 424 L HN 0.409 nan 8.230 nan 0.000 0.432 425 R N -0.339 120.148 120.500 -0.023 0.000 2.070 425 R HA -0.205 4.135 4.340 0.000 0.000 0.232 425 R C 2.402 178.679 176.300 -0.040 0.000 1.138 425 R CA 2.215 58.293 56.100 -0.037 0.000 0.936 425 R CB -0.935 29.347 30.300 -0.030 0.000 0.839 425 R HN 0.663 nan 8.270 nan 0.000 0.429 426 Q N -0.564 119.217 119.800 -0.031 0.000 2.014 426 Q HA -0.181 4.159 4.340 0.000 0.000 0.207 426 Q C 1.673 177.655 176.000 -0.029 0.000 0.993 426 Q CA 2.768 58.554 55.803 -0.028 0.000 0.850 426 Q CB -0.359 28.363 28.738 -0.026 0.000 0.916 426 Q HN 0.471 nan 8.270 nan 0.000 0.417 427 T N 0.790 115.326 114.554 -0.029 0.000 2.699 427 T HA -0.203 4.147 4.350 0.000 0.000 0.268 427 T C 2.008 176.687 174.700 -0.035 0.000 1.036 427 T CA 1.847 63.931 62.100 -0.027 0.000 1.147 427 T CB -0.468 68.387 68.868 -0.022 0.000 0.862 427 T HN 0.590 nan 8.240 nan 0.000 0.446 428 S N 0.862 116.529 115.700 -0.055 0.000 2.399 428 S HA -0.129 4.341 4.470 0.000 0.000 0.231 428 S C 2.116 176.655 174.600 -0.101 0.000 1.022 428 S CA 1.512 59.652 58.200 -0.100 0.000 0.983 428 S CB -0.926 62.191 63.200 -0.139 0.000 0.803 428 S HN 0.458 nan 8.310 nan 0.000 0.480 429 T N 2.228 116.742 114.554 -0.067 0.000 2.698 429 T HA 0.036 4.386 4.350 0.000 0.000 0.260 429 T C 2.495 177.191 174.700 -0.007 0.000 1.044 429 T CA 2.103 64.177 62.100 -0.044 0.000 1.149 429 T CB -0.902 67.949 68.868 -0.029 0.000 0.864 429 T HN 0.739 nan 8.240 nan 0.000 0.419 430 K N 1.541 121.939 120.400 -0.002 0.000 2.059 430 K HA 0.006 4.326 4.320 0.000 0.000 0.212 430 K C 2.517 179.150 176.600 0.055 0.000 1.050 430 K CA 1.997 58.296 56.287 0.019 0.000 0.927 430 K CB -1.531 30.965 32.500 -0.005 0.000 0.714 430 K HN 0.468 nan 8.250 nan 0.000 0.447 431 A N 0.387 123.228 122.820 0.034 0.000 1.917 431 A HA -0.029 4.291 4.320 0.000 0.000 0.219 431 A C 2.633 180.294 177.584 0.129 0.000 1.182 431 A CA 2.067 54.149 52.037 0.075 0.000 0.633 431 A CB -0.531 18.480 19.000 0.018 0.000 0.819 431 A HN 0.389 nan 8.150 nan 0.000 0.448 432 V N -0.447 119.502 119.914 0.057 0.000 2.323 432 V HA -0.228 3.892 4.120 0.000 0.000 0.244 432 V C 2.700 178.900 176.094 0.177 0.000 1.041 432 V CA 2.195 64.550 62.300 0.093 0.000 1.025 432 V CB -0.736 31.077 31.823 -0.017 0.000 0.656 432 V HN 0.712 nan 8.190 nan 0.000 0.451 433 Q N 0.269 120.147 119.800 0.130 0.000 2.135 433 Q HA -0.281 4.059 4.340 0.000 0.000 0.204 433 Q C 2.071 178.172 176.000 0.168 0.000 0.981 433 Q CA 2.378 58.257 55.803 0.128 0.000 0.856 433 Q CB -0.590 28.203 28.738 0.092 0.000 0.902 433 Q HN 0.809 nan 8.270 nan 0.000 0.425 434 H N -1.004 118.122 119.070 0.094 0.000 2.387 434 H HA -0.112 4.444 4.556 0.000 0.000 0.299 434 H C 1.409 176.812 175.328 0.126 0.000 1.090 434 H CA 1.824 57.926 56.048 0.091 0.000 1.332 434 H CB -0.481 29.334 29.762 0.087 0.000 1.386 434 H HN 0.399 nan 8.280 nan 0.000 0.516 435 F N -0.027 119.931 119.950 0.014 0.000 2.146 435 F HA -0.154 4.373 4.527 0.000 0.000 0.298 435 F C 2.805 178.581 175.800 -0.040 0.000 1.096 435 F CA 2.234 60.214 58.000 -0.034 0.000 1.275 435 F CB -1.159 37.880 39.000 0.065 0.000 1.008 435 F HN 0.283 nan 8.300 nan 0.000 0.480 436 Y N 0.730 121.082 120.300 0.087 0.000 2.314 436 Y HA -0.150 4.400 4.550 0.000 0.000 0.293 436 Y C 2.164 178.010 175.900 -0.090 0.000 1.129 436 Y CA 1.331 59.427 58.100 -0.007 0.000 1.201 436 Y CB -1.796 36.725 38.460 0.101 0.000 0.999 436 Y HN 0.394 nan 8.280 nan 0.000 0.541 437 N N 1.278 119.933 118.700 -0.075 0.000 2.635 437 N HA -0.140 4.600 4.740 0.000 0.000 0.191 437 N C 1.353 176.782 175.510 -0.134 0.000 1.155 437 N CA 1.064 54.068 53.050 -0.077 0.000 0.927 437 N CB -0.486 37.983 38.487 -0.030 0.000 0.976 437 N HN 0.508 nan 8.380 nan 0.000 0.448 438 I N 2.203 122.645 120.570 -0.214 0.000 2.288 438 I HA -0.290 3.880 4.170 0.000 0.000 0.206 438 I C 2.557 178.597 176.117 -0.129 0.000 0.973 438 I CA 2.507 63.680 61.300 -0.211 0.000 1.310 438 I CB -1.580 36.258 38.000 -0.270 0.000 1.026 438 I HN 0.470 nan 8.210 nan 0.000 0.380 439 K N 0.626 120.958 120.400 -0.113 0.000 2.374 439 K HA 0.570 4.890 4.320 0.000 0.000 0.196 439 K C 0.846 177.415 176.600 -0.052 0.000 1.023 439 K CA 0.825 57.068 56.287 -0.074 0.000 1.103 439 K CB -1.387 31.072 32.500 -0.068 0.000 0.848 439 K HN 0.382 nan 8.250 nan 0.000 0.528 440 L N 0.293 121.485 121.223 -0.052 0.000 2.482 440 L HA 0.785 5.125 4.340 0.000 0.000 0.242 440 L C 1.194 178.051 176.870 -0.022 0.000 1.210 440 L CA -0.078 54.743 54.840 -0.032 0.000 0.819 440 L CB -1.096 40.947 42.059 -0.026 0.000 1.203 440 L HN 0.684 nan 8.230 nan 0.000 0.495 441 E N 0.000 120.193 120.200 -0.012 0.000 2.725 441 E HA 0.000 4.350 4.350 0.000 0.000 0.291 441 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 441 E CB 0.000 nan 29.700 nan 0.000 0.812 441 E HN 0.000 nan 8.360 nan 0.000 0.440