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 2gpv_1_A DATA FIRST_RESID 232 DATA SEQUENCE KPYNKIVSHL LVAEPEKIYA MPDPTVPDSD IKALTTLCDL ADRELVVIIG DATA SEQUENCE WAKHIPGFST LSLADQMSLL QSAWMEILIL GVVYRSLSFE DELVYADDYI DATA SEQUENCE MDEDQSKLAG LLDLNNAILQ LVKKYKSMKL EKEEFVTLKA IALANSDSMH DATA SEQUENCE IEDVEAVQKL QDVLHEALQD YEAGQHMEDP RRAGKMLMTL PLLRQTSTKA DATA SEQUENCE VQHFYNIKLE GKVPMHKLFL EMLE 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 232 K HA 0.000 nan 4.320 nan 0.000 0.191 232 K C 0.000 176.642 176.600 0.071 0.000 0.988 232 K CA 0.000 56.321 56.287 0.056 0.000 0.838 232 K CB 0.000 32.516 32.500 0.027 0.000 1.064 233 P HA 0.314 nan 4.420 nan 0.000 0.288 233 P C -0.980 176.466 177.300 0.243 0.000 1.267 233 P CA -0.295 62.871 63.100 0.110 0.000 0.815 233 P CB 0.589 32.335 31.700 0.078 0.000 0.989 234 Y N 0.502 120.839 120.300 0.062 0.000 2.289 234 Y HA 0.135 4.684 4.550 -0.001 0.000 0.332 234 Y C 1.419 177.368 175.900 0.083 0.000 1.324 234 Y CA -1.351 56.807 58.100 0.096 0.000 1.478 234 Y CB 0.380 38.910 38.460 0.117 0.000 1.378 234 Y HN 0.440 nan 8.280 nan 0.000 0.558 235 N N 1.410 120.239 118.700 0.216 0.000 2.454 235 N HA -0.059 4.680 4.740 -0.001 0.000 0.260 235 N C 0.569 176.160 175.510 0.135 0.000 1.218 235 N CA 0.283 53.408 53.050 0.125 0.000 0.904 235 N CB 0.618 39.148 38.487 0.072 0.000 1.065 235 N HN 0.572 nan 8.380 nan 0.000 0.462 236 K N 3.173 123.630 120.400 0.096 0.000 2.097 236 K HA -0.059 4.260 4.320 -0.001 0.000 0.206 236 K C 1.766 178.420 176.600 0.089 0.000 1.049 236 K CA 1.177 57.516 56.287 0.086 0.000 0.933 236 K CB 0.144 32.673 32.500 0.049 0.000 0.717 236 K HN 0.592 nan 8.250 nan 0.000 0.442 237 I N 0.138 120.745 120.570 0.060 0.000 2.286 237 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 237 I C 2.029 178.198 176.117 0.087 0.000 1.104 237 I CA 0.773 62.109 61.300 0.059 0.000 1.397 237 I CB -0.068 37.943 38.000 0.018 0.000 1.072 237 I HN -0.065 nan 8.210 nan 0.000 0.417 238 V N 0.111 120.058 119.914 0.055 0.000 2.287 238 V HA -0.298 3.822 4.120 -0.001 0.000 0.248 238 V C 2.527 178.668 176.094 0.078 0.000 1.053 238 V CA 2.205 64.514 62.300 0.015 0.000 1.027 238 V CB -0.670 31.109 31.823 -0.072 0.000 0.646 238 V HN 0.365 nan 8.190 nan 0.000 0.447 239 S N -1.251 114.538 115.700 0.149 0.000 2.383 239 S HA -0.279 4.191 4.470 -0.001 0.000 0.229 239 S C 1.933 176.598 174.600 0.109 0.000 1.030 239 S CA 2.002 60.297 58.200 0.159 0.000 1.002 239 S CB -0.452 62.849 63.200 0.168 0.000 0.829 239 S HN 0.821 nan 8.310 nan 0.000 0.467 240 H N 1.378 120.464 119.070 0.027 0.000 2.321 240 H HA 0.081 4.636 4.556 -0.001 0.000 0.300 240 H C 1.915 177.237 175.328 -0.009 0.000 1.087 240 H CA 1.540 57.588 56.048 0.000 0.000 1.319 240 H CB -0.389 29.370 29.762 -0.005 0.000 1.379 240 H HN 0.241 nan 8.280 nan 0.000 0.501 241 L N -0.133 121.126 121.223 0.059 0.000 2.081 241 L HA -0.217 4.123 4.340 -0.001 0.000 0.212 241 L C 2.508 179.379 176.870 0.002 0.000 1.080 241 L CA 1.112 55.969 54.840 0.028 0.000 0.754 241 L CB -0.452 41.642 42.059 0.059 0.000 0.893 241 L HN 0.365 nan 8.230 nan 0.000 0.433 242 L N -0.513 120.705 121.223 -0.007 0.000 2.046 242 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 242 L C 2.589 179.434 176.870 -0.042 0.000 1.077 242 L CA 1.259 56.094 54.840 -0.009 0.000 0.747 242 L CB -0.458 41.617 42.059 0.025 0.000 0.896 242 L HN 0.272 nan 8.230 nan 0.000 0.432 243 V N -3.252 116.605 119.914 -0.096 0.000 2.548 243 V HA -0.025 4.095 4.120 -0.001 0.000 0.249 243 V C 2.301 178.282 176.094 -0.189 0.000 1.055 243 V CA 1.363 63.582 62.300 -0.134 0.000 1.065 243 V CB -0.841 30.885 31.823 -0.161 0.000 0.681 243 V HN 0.277 nan 8.190 nan 0.000 0.462 244 A N 0.487 123.157 122.820 -0.250 0.000 2.206 244 A HA 0.055 4.374 4.320 -0.001 0.000 0.211 244 A C 1.307 178.911 177.584 0.034 0.000 1.158 244 A CA 0.701 52.596 52.037 -0.237 0.000 0.761 244 A CB -0.596 18.222 19.000 -0.302 0.000 0.801 244 A HN 0.683 nan 8.150 nan 0.000 0.473 245 E N 1.813 122.030 120.200 0.028 0.000 2.406 245 E HA 0.250 4.599 4.350 -0.001 0.000 0.258 245 E C -2.391 174.208 176.600 -0.002 0.000 1.043 245 E CA -1.926 54.487 56.400 0.022 0.000 0.929 245 E CB 0.038 29.735 29.700 -0.006 0.000 0.969 245 E HN 0.224 nan 8.360 nan 0.000 0.462 246 P HA -0.006 nan 4.420 nan 0.000 0.268 246 P C -0.571 176.717 177.300 -0.019 0.000 1.208 246 P CA 0.102 63.199 63.100 -0.005 0.000 0.777 246 P CB 0.486 32.176 31.700 -0.016 0.000 0.875 247 E N 1.168 121.362 120.200 -0.009 0.000 2.409 247 E HA 0.052 4.402 4.350 -0.001 0.000 0.257 247 E C -0.016 176.556 176.600 -0.045 0.000 1.150 247 E CA -0.385 56.006 56.400 -0.015 0.000 0.942 247 E CB 0.407 30.111 29.700 0.006 0.000 0.979 247 E HN 0.331 nan 8.360 nan 0.000 0.447 248 K N 1.038 121.391 120.400 -0.078 0.000 2.527 248 K HA 0.063 4.383 4.320 -0.001 0.000 0.278 248 K C -0.184 176.289 176.600 -0.212 0.000 0.981 248 K CA 0.513 56.690 56.287 -0.183 0.000 1.009 248 K CB 0.211 32.538 32.500 -0.287 0.000 0.895 248 K HN 0.302 nan 8.250 nan 0.000 0.493 249 I N 2.853 123.281 120.570 -0.236 0.000 2.474 249 I HA 0.211 4.381 4.170 -0.001 0.000 0.294 249 I C -0.716 175.247 176.117 -0.257 0.000 1.005 249 I CA -0.952 60.254 61.300 -0.157 0.000 1.113 249 I CB 1.018 38.987 38.000 -0.051 0.000 1.289 249 I HN 0.394 nan 8.210 nan 0.000 0.436 250 Y N 3.368 123.677 120.300 0.016 0.000 2.334 250 Y HA 0.417 4.967 4.550 -0.001 0.000 0.328 250 Y C 1.097 176.997 175.900 -0.001 0.000 1.130 250 Y CA -0.267 57.843 58.100 0.017 0.000 1.163 250 Y CB 1.783 40.251 38.460 0.013 0.000 1.207 250 Y HN 0.678 nan 8.280 nan 0.000 0.471 251 A N 3.215 126.122 122.820 0.145 0.000 1.855 251 A HA -0.069 4.250 4.320 -0.001 0.000 0.215 251 A C 0.927 178.490 177.584 -0.036 0.000 1.191 251 A CA 1.234 53.269 52.037 -0.003 0.000 0.613 251 A CB -0.433 18.510 19.000 -0.096 0.000 0.829 251 A HN 0.873 nan 8.150 nan 0.000 0.442 252 M N -0.939 118.670 119.600 0.015 0.000 2.505 252 M HA -0.088 4.392 4.480 -0.001 0.000 0.194 252 M C -2.441 173.821 176.300 -0.063 0.000 0.771 252 M CA 0.162 55.459 55.300 -0.005 0.000 0.553 252 M CB -2.384 30.224 32.600 0.013 0.000 1.354 252 M HN 0.344 nan 8.290 nan 0.000 0.874 253 P HA 0.120 nan 4.420 nan 0.000 0.269 253 P C -0.214 177.063 177.300 -0.038 0.000 1.209 253 P CA 0.178 63.212 63.100 -0.109 0.000 0.776 253 P CB 0.592 32.245 31.700 -0.078 0.000 0.876 254 D N 3.287 123.669 120.400 -0.031 0.000 2.339 254 D HA 0.053 4.693 4.640 -0.001 0.000 0.256 254 D C -1.197 175.110 176.300 0.011 0.000 1.214 254 D CA -1.899 52.097 54.000 -0.006 0.000 0.877 254 D CB 0.834 41.633 40.800 -0.001 0.000 1.111 254 D HN 0.194 nan 8.370 nan 0.000 0.478 255 P HA -0.110 nan 4.420 nan 0.000 0.223 255 P C 1.214 178.529 177.300 0.025 0.000 1.151 255 P CA 0.909 64.023 63.100 0.023 0.000 0.787 255 P CB 0.061 31.772 31.700 0.018 0.000 0.788 256 T N -2.606 111.961 114.554 0.022 0.000 2.857 256 T HA 0.008 4.357 4.350 -0.001 0.000 0.266 256 T C 1.045 175.765 174.700 0.032 0.000 1.048 256 T CA 0.274 62.388 62.100 0.023 0.000 1.139 256 T CB -1.161 67.718 68.868 0.017 0.000 0.874 256 T HN -0.167 nan 8.240 nan 0.000 0.455 257 V N 4.778 124.716 119.914 0.041 0.000 2.479 257 V HA 0.244 4.363 4.120 -0.001 0.000 0.281 257 V C -2.055 174.083 176.094 0.074 0.000 1.031 257 V CA -1.688 60.650 62.300 0.064 0.000 1.038 257 V CB 0.498 32.368 31.823 0.079 0.000 0.981 257 V HN 0.385 nan 8.190 nan 0.000 0.478 258 P HA 0.124 nan 4.420 nan 0.000 0.269 258 P C -0.565 176.797 177.300 0.103 0.000 1.209 258 P CA -0.388 62.762 63.100 0.084 0.000 0.776 258 P CB 0.367 32.115 31.700 0.081 0.000 0.876 259 D N 0.654 121.103 120.400 0.080 0.000 2.487 259 D HA 0.281 4.920 4.640 -0.001 0.000 0.243 259 D C 0.304 176.651 176.300 0.078 0.000 1.154 259 D CA 1.267 55.312 54.000 0.074 0.000 0.876 259 D CB 0.072 40.908 40.800 0.060 0.000 1.161 259 D HN 0.366 nan 8.370 nan 0.000 0.478 260 S N 0.999 116.732 115.700 0.056 0.000 2.636 260 S HA 0.180 4.649 4.470 -0.001 0.000 0.266 260 S C 0.569 175.151 174.600 -0.031 0.000 1.147 260 S CA -0.810 57.411 58.200 0.035 0.000 0.815 260 S CB 1.147 64.402 63.200 0.091 0.000 1.119 260 S HN 0.385 nan 8.310 nan 0.000 0.470 261 D N 0.882 121.256 120.400 -0.043 0.000 2.104 261 D HA -0.178 4.462 4.640 -0.001 0.000 0.194 261 D C 1.766 177.988 176.300 -0.131 0.000 0.994 261 D CA 1.216 55.181 54.000 -0.058 0.000 0.830 261 D CB -0.396 40.384 40.800 -0.035 0.000 0.959 261 D HN 0.397 nan 8.370 nan 0.000 0.452 262 I N 1.509 121.903 120.570 -0.294 0.000 2.252 262 I HA -0.178 3.992 4.170 -0.001 0.000 0.245 262 I C 2.634 178.569 176.117 -0.304 0.000 1.102 262 I CA 0.745 61.800 61.300 -0.408 0.000 1.385 262 I CB -1.206 36.296 38.000 -0.830 0.000 1.064 262 I HN 0.116 nan 8.210 nan 0.000 0.414 263 K N 1.492 121.725 120.400 -0.277 0.000 2.020 263 K HA -0.225 4.094 4.320 -0.001 0.000 0.212 263 K C 2.220 178.786 176.600 -0.057 0.000 1.050 263 K CA 2.180 58.405 56.287 -0.103 0.000 0.929 263 K CB -0.190 32.300 32.500 -0.016 0.000 0.714 263 K HN 0.219 nan 8.250 nan 0.000 0.443 264 A N 0.949 123.763 122.820 -0.009 0.000 1.917 264 A HA -0.163 4.157 4.320 -0.001 0.000 0.219 264 A C 2.161 179.746 177.584 0.002 0.000 1.182 264 A CA 1.759 53.837 52.037 0.068 0.000 0.633 264 A CB -0.680 18.357 19.000 0.062 0.000 0.819 264 A HN 0.356 nan 8.150 nan 0.000 0.448 265 L N -1.342 119.859 121.223 -0.037 0.000 1.973 265 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 265 L C 2.787 179.636 176.870 -0.035 0.000 1.073 265 L CA 1.827 56.650 54.840 -0.028 0.000 0.746 265 L CB -1.202 40.835 42.059 -0.036 0.000 0.891 265 L HN 0.318 nan 8.230 nan 0.000 0.433 266 T N -0.786 113.733 114.554 -0.060 0.000 2.668 266 T HA -0.299 4.051 4.350 -0.001 0.000 0.265 266 T C 1.784 176.442 174.700 -0.069 0.000 1.041 266 T CA 2.311 64.379 62.100 -0.052 0.000 1.160 266 T CB -0.494 68.337 68.868 -0.061 0.000 0.857 266 T HN 0.395 nan 8.240 nan 0.000 0.455 267 T N 1.616 116.098 114.554 -0.120 0.000 2.867 267 T HA 0.106 4.455 4.350 -0.001 0.000 0.268 267 T C 1.956 176.529 174.700 -0.211 0.000 1.057 267 T CA 0.748 62.714 62.100 -0.225 0.000 1.136 267 T CB -0.275 68.329 68.868 -0.440 0.000 0.874 267 T HN 0.285 nan 8.240 nan 0.000 0.466 268 L N 0.202 121.341 121.223 -0.141 0.000 2.131 268 L HA -0.011 4.328 4.340 -0.001 0.000 0.206 268 L C 2.897 179.749 176.870 -0.029 0.000 1.087 268 L CA 0.463 55.240 54.840 -0.105 0.000 0.767 268 L CB -0.557 41.420 42.059 -0.136 0.000 0.917 268 L HN 0.388 nan 8.230 nan 0.000 0.441 269 C N 0.448 119.753 119.300 0.008 0.000 2.413 269 C HA -0.238 4.221 4.460 -0.001 0.000 0.277 269 C C 2.665 177.667 174.990 0.020 0.000 1.228 269 C CA 1.792 60.844 59.018 0.058 0.000 1.731 269 C CB -0.527 27.268 27.740 0.093 0.000 2.042 269 C HN 0.615 nan 8.230 nan 0.000 0.468 270 D N -0.293 120.103 120.400 -0.007 0.000 2.178 270 D HA -0.104 4.535 4.640 -0.001 0.000 0.202 270 D C 2.005 178.298 176.300 -0.011 0.000 0.974 270 D CA 0.979 54.972 54.000 -0.012 0.000 0.841 270 D CB -0.473 40.313 40.800 -0.024 0.000 0.953 270 D HN 0.446 nan 8.370 nan 0.000 0.478 271 L N 1.068 122.277 121.223 -0.023 0.000 1.976 271 L HA -0.033 4.307 4.340 -0.001 0.000 0.209 271 L C 2.334 179.217 176.870 0.023 0.000 1.071 271 L CA 2.437 57.275 54.840 -0.004 0.000 0.746 271 L CB -1.379 40.675 42.059 -0.008 0.000 0.890 271 L HN 0.042 nan 8.230 nan 0.000 0.432 272 A N -0.488 122.352 122.820 0.033 0.000 1.915 272 A HA -0.319 4.000 4.320 -0.001 0.000 0.220 272 A C 1.996 179.606 177.584 0.043 0.000 1.198 272 A CA 2.357 54.430 52.037 0.059 0.000 0.647 272 A CB -1.175 17.867 19.000 0.070 0.000 0.825 272 A HN 0.627 nan 8.150 nan 0.000 0.456 273 D N -0.986 119.424 120.400 0.016 0.000 2.144 273 D HA -0.102 4.538 4.640 -0.001 0.000 0.199 273 D C 2.192 178.495 176.300 0.005 0.000 0.984 273 D CA 1.181 55.179 54.000 -0.004 0.000 0.834 273 D CB -0.346 40.447 40.800 -0.012 0.000 0.955 273 D HN 0.497 nan 8.370 nan 0.000 0.465 274 R N 0.441 120.948 120.500 0.012 0.000 2.090 274 R HA -0.014 4.325 4.340 -0.001 0.000 0.228 274 R C 2.188 178.502 176.300 0.023 0.000 1.110 274 R CA 0.702 56.812 56.100 0.017 0.000 0.973 274 R CB -0.028 30.284 30.300 0.019 0.000 0.869 274 R HN 0.254 nan 8.270 nan 0.000 0.440 275 E N 0.743 120.958 120.200 0.026 0.000 2.085 275 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 275 E C 2.022 178.644 176.600 0.037 0.000 0.994 275 E CA 1.013 57.429 56.400 0.026 0.000 0.801 275 E CB -0.040 29.679 29.700 0.031 0.000 0.743 275 E HN 0.249 nan 8.360 nan 0.000 0.453 276 L N 0.283 121.537 121.223 0.051 0.000 2.013 276 L HA -0.246 4.093 4.340 -0.001 0.000 0.212 276 L C 2.499 179.397 176.870 0.046 0.000 1.073 276 L CA 0.983 55.858 54.840 0.058 0.000 0.753 276 L CB -0.525 41.547 42.059 0.022 0.000 0.890 276 L HN 0.110 nan 8.230 nan 0.000 0.432 277 V N -0.088 119.844 119.914 0.030 0.000 2.332 277 V HA -0.255 3.864 4.120 -0.001 0.000 0.248 277 V C 2.455 178.582 176.094 0.054 0.000 1.055 277 V CA 1.943 64.262 62.300 0.033 0.000 1.038 277 V CB -0.276 31.560 31.823 0.023 0.000 0.651 277 V HN 0.488 nan 8.190 nan 0.000 0.450 278 V N -2.109 117.839 119.914 0.056 0.000 2.591 278 V HA -0.108 4.011 4.120 -0.001 0.000 0.249 278 V C 2.135 178.299 176.094 0.118 0.000 1.053 278 V CA 1.525 63.872 62.300 0.078 0.000 1.068 278 V CB -0.717 31.137 31.823 0.052 0.000 0.689 278 V HN 0.427 nan 8.190 nan 0.000 0.462 279 I N 0.230 120.852 120.570 0.087 0.000 2.208 279 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 279 I C 2.545 178.815 176.117 0.256 0.000 1.097 279 I CA 2.293 63.668 61.300 0.125 0.000 1.363 279 I CB -0.238 37.804 38.000 0.070 0.000 1.051 279 I HN 0.283 nan 8.210 nan 0.000 0.413 280 I N 0.273 120.933 120.570 0.150 0.000 2.163 280 I HA -0.199 3.970 4.170 -0.001 0.000 0.240 280 I C 2.711 178.874 176.117 0.076 0.000 1.081 280 I CA 1.578 62.940 61.300 0.103 0.000 1.353 280 I CB -0.970 37.074 38.000 0.074 0.000 1.054 280 I HN 0.242 nan 8.210 nan 0.000 0.407 281 G N 0.308 109.167 108.800 0.098 0.000 2.505 281 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.220 281 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.220 281 G C 1.421 176.401 174.900 0.133 0.000 1.145 281 G CA 0.936 46.088 45.100 0.087 0.000 0.761 281 G HN 0.568 nan 8.290 nan 0.000 0.571 282 W N 1.837 123.145 121.300 0.014 0.000 2.355 282 W HA 0.036 4.695 4.660 -0.001 0.000 0.309 282 W C 2.725 179.195 176.519 -0.081 0.000 1.206 282 W CA 2.378 59.745 57.345 0.037 0.000 1.284 282 W CB -0.437 29.005 29.460 -0.031 0.000 1.145 282 W HN 0.280 nan 8.180 nan 0.000 0.502 283 A N 1.030 123.672 122.820 -0.297 0.000 1.915 283 A HA -0.341 3.978 4.320 -0.001 0.000 0.220 283 A C 1.970 179.018 177.584 -0.893 0.000 1.198 283 A CA 2.582 54.043 52.037 -0.959 0.000 0.647 283 A CB -1.008 17.425 19.000 -0.945 0.000 0.825 283 A HN 0.464 nan 8.150 nan 0.000 0.456 284 K N -1.311 118.829 120.400 -0.433 0.000 2.152 284 K HA -0.179 4.140 4.320 -0.001 0.000 0.206 284 K C 1.736 178.177 176.600 -0.265 0.000 1.048 284 K CA 1.425 57.585 56.287 -0.212 0.000 0.933 284 K CB -0.343 32.018 32.500 -0.231 0.000 0.721 284 K HN 0.658 nan 8.250 nan 0.000 0.447 285 H N 0.167 119.107 119.070 -0.217 0.000 2.546 285 H HA 0.076 4.632 4.556 -0.001 0.000 0.277 285 H C 0.635 175.890 175.328 -0.122 0.000 1.004 285 H CA 0.463 56.444 56.048 -0.111 0.000 1.231 285 H CB -0.116 29.557 29.762 -0.148 0.000 1.382 285 H HN 0.110 nan 8.280 nan 0.000 0.580 286 I N 4.389 124.794 120.570 -0.274 0.000 2.556 286 I HA 0.038 4.207 4.170 -0.001 0.000 0.284 286 I C -1.863 174.207 176.117 -0.078 0.000 1.114 286 I CA -1.688 59.462 61.300 -0.252 0.000 1.418 286 I CB 1.007 38.731 38.000 -0.460 0.000 1.394 286 I HN -0.124 nan 8.210 nan 0.000 0.552 287 P HA 0.152 nan 4.420 nan 0.000 0.276 287 P C 0.600 177.890 177.300 -0.017 0.000 1.243 287 P CA 0.375 63.435 63.100 -0.067 0.000 0.768 287 P CB 1.402 33.030 31.700 -0.121 0.000 0.856 288 G N 3.474 112.272 108.800 -0.002 0.000 2.493 288 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.206 288 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.206 288 G C 0.758 175.672 174.900 0.024 0.000 1.109 288 G CA 0.164 45.268 45.100 0.006 0.000 0.689 288 G HN 0.426 nan 8.290 nan 0.000 0.516 289 F N 2.638 122.535 119.950 -0.088 0.000 2.027 289 F HA -0.088 4.438 4.527 -0.000 0.000 0.297 289 F C 2.822 178.577 175.800 -0.075 0.000 1.129 289 F CA 3.101 61.048 58.000 -0.088 0.000 1.195 289 F CB -0.458 38.462 39.000 -0.132 0.000 0.960 289 F HN 0.217 nan 8.300 nan 0.000 0.485 290 S N -0.818 114.939 115.700 0.095 0.000 2.469 290 S HA -0.168 4.301 4.470 -0.001 0.000 0.238 290 S C 1.736 176.292 174.600 -0.074 0.000 0.998 290 S CA 1.446 59.644 58.200 -0.002 0.000 0.957 290 S CB -0.616 62.600 63.200 0.026 0.000 0.764 290 S HN 0.551 nan 8.310 nan 0.000 0.514 291 T N 1.903 116.414 114.554 -0.072 0.000 2.951 291 T HA 0.146 4.495 4.350 -0.001 0.000 0.268 291 T C 0.763 175.399 174.700 -0.106 0.000 1.073 291 T CA 0.373 62.429 62.100 -0.073 0.000 1.134 291 T CB -0.260 68.576 68.868 -0.053 0.000 0.884 291 T HN 0.253 nan 8.240 nan 0.000 0.479 292 L N 2.631 123.751 121.223 -0.172 0.000 2.467 292 L HA 0.200 4.539 4.340 -0.001 0.000 0.270 292 L C 1.015 177.774 176.870 -0.186 0.000 1.205 292 L CA -0.753 53.968 54.840 -0.198 0.000 0.828 292 L CB 0.130 42.006 42.059 -0.306 0.000 1.101 292 L HN 0.234 nan 8.230 nan 0.000 0.479 293 S N 1.350 116.967 115.700 -0.139 0.000 2.566 293 S HA 0.072 4.541 4.470 -0.001 0.000 0.280 293 S C 1.122 175.644 174.600 -0.129 0.000 1.343 293 S CA -0.595 57.540 58.200 -0.108 0.000 1.036 293 S CB 0.533 63.688 63.200 -0.075 0.000 0.866 293 S HN 0.558 nan 8.310 nan 0.000 0.526 294 L N 1.700 122.867 121.223 -0.094 0.000 2.127 294 L HA -0.145 4.195 4.340 -0.001 0.000 0.211 294 L C 2.927 179.755 176.870 -0.069 0.000 1.089 294 L CA 1.559 56.350 54.840 -0.081 0.000 0.757 294 L CB -1.019 41.010 42.059 -0.049 0.000 0.899 294 L HN 0.965 nan 8.230 nan 0.000 0.434 295 A N -0.210 122.575 122.820 -0.058 0.000 1.898 295 A HA -0.218 4.101 4.320 -0.001 0.000 0.216 295 A C 1.917 179.476 177.584 -0.041 0.000 1.181 295 A CA 1.937 53.950 52.037 -0.040 0.000 0.620 295 A CB -0.437 18.544 19.000 -0.030 0.000 0.819 295 A HN 0.320 nan 8.150 nan 0.000 0.442 296 D N -0.430 119.928 120.400 -0.071 0.000 2.117 296 D HA -0.117 4.522 4.640 -0.001 0.000 0.198 296 D C 2.249 178.474 176.300 -0.125 0.000 0.982 296 D CA 1.352 55.304 54.000 -0.080 0.000 0.828 296 D CB -0.444 40.295 40.800 -0.102 0.000 0.967 296 D HN 0.600 nan 8.370 nan 0.000 0.464 297 Q N -0.132 119.514 119.800 -0.255 0.000 2.045 297 Q HA -0.171 4.168 4.340 -0.001 0.000 0.206 297 Q C 2.332 178.354 176.000 0.038 0.000 0.991 297 Q CA 1.190 56.791 55.803 -0.337 0.000 0.851 297 Q CB -0.168 28.324 28.738 -0.411 0.000 0.911 297 Q HN 0.321 nan 8.270 nan 0.000 0.418 298 M N 0.073 119.684 119.600 0.018 0.000 2.073 298 M HA -0.218 4.261 4.480 -0.001 0.000 0.258 298 M C 2.287 178.636 176.300 0.082 0.000 1.070 298 M CA 1.499 56.832 55.300 0.054 0.000 1.103 298 M CB -0.161 32.447 32.600 0.014 0.000 1.321 298 M HN 0.126 nan 8.290 nan 0.000 0.405 299 S N 0.589 116.329 115.700 0.067 0.000 2.399 299 S HA -0.060 4.409 4.470 -0.001 0.000 0.231 299 S C 1.772 176.456 174.600 0.140 0.000 1.022 299 S CA 0.945 59.208 58.200 0.104 0.000 0.983 299 S CB -0.336 62.924 63.200 0.099 0.000 0.803 299 S HN 0.399 nan 8.310 nan 0.000 0.480 300 L N 0.590 121.903 121.223 0.150 0.000 2.072 300 L HA 0.010 4.349 4.340 -0.001 0.000 0.205 300 L C 2.202 179.216 176.870 0.241 0.000 1.079 300 L CA 0.940 55.899 54.840 0.199 0.000 0.752 300 L CB -0.635 41.577 42.059 0.256 0.000 0.906 300 L HN 0.267 nan 8.230 nan 0.000 0.436 301 L N -0.348 121.034 121.223 0.265 0.000 2.083 301 L HA -0.231 4.108 4.340 -0.001 0.000 0.209 301 L C 2.716 179.750 176.870 0.274 0.000 1.083 301 L CA 1.207 56.201 54.840 0.257 0.000 0.752 301 L CB -0.380 41.810 42.059 0.217 0.000 0.899 301 L HN 0.358 nan 8.230 nan 0.000 0.433 302 Q N -0.965 118.959 119.800 0.206 0.000 2.167 302 Q HA -0.171 4.168 4.340 -0.001 0.000 0.202 302 Q C 2.227 178.459 176.000 0.388 0.000 0.970 302 Q CA 1.532 57.450 55.803 0.192 0.000 0.855 302 Q CB 0.185 28.997 28.738 0.123 0.000 0.911 302 Q HN 0.384 nan 8.270 nan 0.000 0.438 303 S N -1.080 114.809 115.700 0.315 0.000 2.421 303 S HA 0.120 4.590 4.470 -0.001 0.000 0.224 303 S C 1.376 176.099 174.600 0.204 0.000 1.035 303 S CA 0.659 59.011 58.200 0.253 0.000 0.953 303 S CB 0.365 63.664 63.200 0.166 0.000 0.810 303 S HN 0.448 nan 8.310 nan 0.000 0.497 304 A N 1.100 124.053 122.820 0.222 0.000 2.390 304 A HA 0.171 4.490 4.320 -0.001 0.000 0.232 304 A C 1.666 179.302 177.584 0.087 0.000 1.233 304 A CA -0.204 51.899 52.037 0.110 0.000 0.907 304 A CB -0.515 18.559 19.000 0.124 0.000 0.967 304 A HN 0.744 nan 8.150 nan 0.000 0.512 305 W N -0.528 120.796 121.300 0.040 0.000 2.302 305 W HA -0.312 4.347 4.660 -0.001 0.000 0.320 305 W C 1.447 177.963 176.519 -0.005 0.000 1.241 305 W CA 1.884 59.238 57.345 0.016 0.000 1.264 305 W CB -1.341 28.122 29.460 0.005 0.000 1.154 305 W HN 0.360 nan 8.180 nan 0.000 0.483 306 M N 1.794 120.823 119.600 -0.951 0.000 2.254 306 M HA -0.072 4.407 4.480 -0.001 0.000 0.265 306 M C 2.056 178.128 176.300 -0.381 0.000 1.066 306 M CA 1.917 56.682 55.300 -0.892 0.000 1.123 306 M CB -0.628 31.214 32.600 -1.263 0.000 1.388 306 M HN 0.080 nan 8.290 nan 0.000 0.425 307 E N -0.246 119.794 120.200 -0.267 0.000 2.110 307 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 307 E C 1.919 178.471 176.600 -0.081 0.000 0.988 307 E CA 1.638 57.964 56.400 -0.124 0.000 0.804 307 E CB -0.265 29.393 29.700 -0.070 0.000 0.745 307 E HN 0.567 nan 8.360 nan 0.000 0.458 308 I N 0.703 121.227 120.570 -0.077 0.000 2.286 308 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 308 I C 2.283 178.354 176.117 -0.076 0.000 1.104 308 I CA 0.727 61.971 61.300 -0.094 0.000 1.397 308 I CB -0.155 37.785 38.000 -0.099 0.000 1.072 308 I HN 0.082 nan 8.210 nan 0.000 0.417 309 L N 0.516 121.707 121.223 -0.053 0.000 1.970 309 L HA -0.252 4.087 4.340 -0.001 0.000 0.212 309 L C 2.574 179.435 176.870 -0.015 0.000 1.071 309 L CA 1.756 56.584 54.840 -0.020 0.000 0.751 309 L CB -0.435 41.624 42.059 -0.001 0.000 0.889 309 L HN 0.186 nan 8.230 nan 0.000 0.432 310 I N -0.613 119.932 120.570 -0.042 0.000 2.335 310 I HA -0.309 3.861 4.170 -0.001 0.000 0.251 310 I C 2.343 178.463 176.117 0.005 0.000 1.129 310 I CA 0.974 62.259 61.300 -0.025 0.000 1.402 310 I CB -0.084 37.888 38.000 -0.046 0.000 1.069 310 I HN 0.264 nan 8.210 nan 0.000 0.424 311 L N 0.610 121.856 121.223 0.039 0.000 2.313 311 L HA 0.056 4.395 4.340 -0.001 0.000 0.214 311 L C 2.178 179.189 176.870 0.236 0.000 1.119 311 L CA 1.552 56.472 54.840 0.133 0.000 0.809 311 L CB -0.833 41.293 42.059 0.112 0.000 0.933 311 L HN 0.122 nan 8.230 nan 0.000 0.449 312 G N -0.939 107.958 108.800 0.161 0.000 2.414 312 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.215 312 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.215 312 G C 1.626 176.481 174.900 -0.074 0.000 1.188 312 G CA 0.962 46.132 45.100 0.117 0.000 0.783 312 G HN 0.308 nan 8.290 nan 0.000 0.537 313 V N 0.614 120.457 119.914 -0.119 0.000 2.332 313 V HA -0.183 3.936 4.120 -0.001 0.000 0.248 313 V C 2.904 178.846 176.094 -0.255 0.000 1.055 313 V CA 2.307 64.441 62.300 -0.277 0.000 1.038 313 V CB -0.428 31.080 31.823 -0.524 0.000 0.651 313 V HN 0.174 nan 8.190 nan 0.000 0.450 314 V N -0.360 119.468 119.914 -0.144 0.000 2.287 314 V HA -0.292 3.827 4.120 -0.001 0.000 0.248 314 V C 2.247 178.263 176.094 -0.129 0.000 1.053 314 V CA 2.852 65.102 62.300 -0.083 0.000 1.027 314 V CB -1.005 30.858 31.823 0.068 0.000 0.646 314 V HN 0.797 nan 8.190 nan 0.000 0.447 315 Y N 1.355 121.447 120.300 -0.346 0.000 2.089 315 Y HA -0.215 4.334 4.550 -0.001 0.000 0.282 315 Y C 2.737 178.406 175.900 -0.385 0.000 1.139 315 Y CA 1.763 59.545 58.100 -0.530 0.000 1.123 315 Y CB -0.354 37.321 38.460 -1.308 0.000 0.980 315 Y HN 0.082 nan 8.280 nan 0.000 0.493 316 R N -0.418 119.876 120.500 -0.344 0.000 2.226 316 R HA -0.159 4.180 4.340 -0.001 0.000 0.246 316 R C 2.026 178.134 176.300 -0.320 0.000 1.161 316 R CA 1.470 57.385 56.100 -0.309 0.000 0.997 316 R CB -0.484 29.668 30.300 -0.248 0.000 0.870 316 R HN 0.273 nan 8.270 nan 0.000 0.465 317 S N 0.668 116.183 115.700 -0.308 0.000 2.558 317 S HA 0.108 4.578 4.470 -0.001 0.000 0.217 317 S C 1.759 176.332 174.600 -0.044 0.000 0.975 317 S CA 0.005 58.061 58.200 -0.240 0.000 0.912 317 S CB 0.101 63.155 63.200 -0.243 0.000 0.776 317 S HN 0.202 nan 8.310 nan 0.000 0.526 318 L N 1.927 123.061 121.223 -0.148 0.000 2.013 318 L HA -0.147 4.192 4.340 -0.001 0.000 0.212 318 L C 1.939 178.793 176.870 -0.028 0.000 1.073 318 L CA 1.423 56.191 54.840 -0.120 0.000 0.753 318 L CB -0.470 41.422 42.059 -0.279 0.000 0.890 318 L HN 0.381 nan 8.230 nan 0.000 0.432 319 S N -1.564 114.142 115.700 0.010 0.000 2.582 319 S HA 0.290 4.759 4.470 -0.001 0.000 0.249 319 S C -0.218 174.258 174.600 -0.207 0.000 1.072 319 S CA -0.646 57.501 58.200 -0.089 0.000 1.115 319 S CB -0.468 62.632 63.200 -0.166 0.000 0.790 319 S HN 0.054 nan 8.310 nan 0.000 0.459 320 F N 0.841 120.729 119.950 -0.103 0.000 2.611 320 F HA 0.581 5.108 4.527 -0.001 0.000 0.324 320 F C 0.204 175.962 175.800 -0.070 0.000 1.061 320 F CA -1.030 56.920 58.000 -0.083 0.000 0.954 320 F CB 1.430 40.374 39.000 -0.094 0.000 1.301 320 F HN 0.023 nan 8.300 nan 0.000 0.482 321 E N 1.264 121.536 120.200 0.120 0.000 2.145 321 E HA 0.228 4.577 4.350 -0.001 0.000 0.262 321 E C -1.042 175.591 176.600 0.054 0.000 0.883 321 E CA -0.233 56.199 56.400 0.052 0.000 0.748 321 E CB 1.291 30.996 29.700 0.008 0.000 1.140 321 E HN 0.564 nan 8.360 nan 0.000 0.417 322 D N 1.757 122.175 120.400 0.030 0.000 2.983 322 D HA -0.199 4.440 4.640 -0.001 0.000 0.225 322 D C -0.339 175.963 176.300 0.003 0.000 1.174 322 D CA 1.352 55.357 54.000 0.009 0.000 0.831 322 D CB -0.742 40.061 40.800 0.004 0.000 1.104 322 D HN 0.501 nan 8.370 nan 0.000 0.421 323 E N -0.780 119.425 120.200 0.009 0.000 2.312 323 E HA 0.668 5.017 4.350 -0.001 0.000 0.267 323 E C -0.342 176.171 176.600 -0.144 0.000 0.894 323 E CA -0.823 55.551 56.400 -0.043 0.000 0.773 323 E CB 1.947 31.652 29.700 0.008 0.000 1.241 323 E HN -0.022 nan 8.360 nan 0.000 0.432 324 L N 2.322 123.424 121.223 -0.201 0.000 2.343 324 L HA 0.381 4.720 4.340 -0.001 0.000 0.278 324 L C -0.890 175.738 176.870 -0.405 0.000 0.996 324 L CA -0.948 53.700 54.840 -0.320 0.000 0.831 324 L CB 1.714 43.614 42.059 -0.265 0.000 1.232 324 L HN 0.295 nan 8.230 nan 0.000 0.413 325 V N 4.396 123.989 119.914 -0.535 0.000 2.313 325 V HA 0.015 4.134 4.120 -0.001 0.000 0.252 325 V C 0.519 176.394 176.094 -0.366 0.000 1.112 325 V CA 0.027 62.046 62.300 -0.467 0.000 0.984 325 V CB -0.126 31.343 31.823 -0.590 0.000 1.157 325 V HN 0.636 nan 8.190 nan 0.000 0.493 326 Y N 2.888 123.122 120.300 -0.110 0.000 2.314 326 Y HA 0.311 4.861 4.550 -0.001 0.000 0.293 326 Y C 1.312 177.207 175.900 -0.008 0.000 1.129 326 Y CA 1.128 59.221 58.100 -0.011 0.000 1.201 326 Y CB 0.319 38.854 38.460 0.125 0.000 0.999 326 Y HN 0.664 nan 8.280 nan 0.000 0.541 327 A N -1.361 121.536 122.820 0.127 0.000 2.610 327 A HA 0.354 4.673 4.320 -0.001 0.000 0.291 327 A C -0.128 177.467 177.584 0.019 0.000 1.086 327 A CA -0.479 51.575 52.037 0.030 0.000 0.677 327 A CB 0.272 19.324 19.000 0.085 0.000 1.278 327 A HN -0.023 nan 8.150 nan 0.000 0.414 328 D N 0.587 120.969 120.400 -0.029 0.000 2.221 328 D HA -0.127 4.513 4.640 -0.001 0.000 0.204 328 D C 0.805 177.201 176.300 0.159 0.000 0.982 328 D CA 2.096 56.130 54.000 0.057 0.000 0.857 328 D CB 0.074 40.932 40.800 0.098 0.000 0.934 328 D HN 0.668 nan 8.370 nan 0.000 0.475 329 D N -1.761 118.788 120.400 0.247 0.000 2.342 329 D HA -0.090 4.549 4.640 -0.001 0.000 0.221 329 D C -0.330 176.150 176.300 0.299 0.000 1.101 329 D CA -0.352 53.795 54.000 0.246 0.000 0.837 329 D CB -0.434 40.521 40.800 0.259 0.000 0.938 329 D HN 0.117 nan 8.370 nan 0.000 0.508 330 Y N 0.942 121.279 120.300 0.063 0.000 2.484 330 Y HA 0.381 4.930 4.550 -0.001 0.000 0.348 330 Y C -1.375 174.556 175.900 0.051 0.000 1.103 330 Y CA -1.338 56.797 58.100 0.058 0.000 1.317 330 Y CB 0.450 38.953 38.460 0.071 0.000 1.096 330 Y HN -0.161 nan 8.280 nan 0.000 0.568 331 I N 5.453 125.919 120.570 -0.173 0.000 2.355 331 I HA 0.411 4.581 4.170 -0.001 0.000 0.288 331 I C -0.423 175.544 176.117 -0.250 0.000 0.999 331 I CA -0.598 60.580 61.300 -0.204 0.000 1.163 331 I CB 1.463 39.360 38.000 -0.171 0.000 1.316 331 I HN 0.382 nan 8.210 nan 0.000 0.454 332 M N 6.568 126.050 119.600 -0.197 0.000 2.061 332 M HA 0.230 4.709 4.480 -0.001 0.000 0.346 332 M C -0.236 176.012 176.300 -0.087 0.000 1.112 332 M CA -0.619 54.584 55.300 -0.162 0.000 1.021 332 M CB 0.705 33.246 32.600 -0.098 0.000 1.530 332 M HN 0.551 nan 8.290 nan 0.000 0.437 333 D N 2.435 122.791 120.400 -0.074 0.000 2.451 333 D HA 0.082 4.721 4.640 -0.001 0.000 0.259 333 D C 0.481 176.762 176.300 -0.032 0.000 1.201 333 D CA -0.349 53.627 54.000 -0.039 0.000 1.028 333 D CB 0.969 41.755 40.800 -0.023 0.000 1.095 333 D HN 0.659 nan 8.370 nan 0.000 0.539 334 E N 0.011 120.199 120.200 -0.019 0.000 2.048 334 E HA -0.288 4.061 4.350 -0.001 0.000 0.202 334 E C 1.258 177.849 176.600 -0.015 0.000 1.021 334 E CA 2.129 58.520 56.400 -0.015 0.000 0.825 334 E CB -0.080 29.614 29.700 -0.009 0.000 0.756 334 E HN 0.468 nan 8.360 nan 0.000 0.454 335 D N -0.120 120.272 120.400 -0.013 0.000 2.116 335 D HA -0.201 4.439 4.640 -0.001 0.000 0.193 335 D C 2.077 178.369 176.300 -0.014 0.000 0.998 335 D CA 1.468 55.462 54.000 -0.010 0.000 0.836 335 D CB -0.100 40.697 40.800 -0.006 0.000 0.951 335 D HN 0.248 nan 8.370 nan 0.000 0.449 336 Q N -0.141 119.642 119.800 -0.028 0.000 2.226 336 Q HA -0.071 4.269 4.340 -0.001 0.000 0.204 336 Q C 2.089 178.068 176.000 -0.035 0.000 0.975 336 Q CA 1.158 56.938 55.803 -0.038 0.000 0.866 336 Q CB 0.106 28.796 28.738 -0.080 0.000 0.915 336 Q HN 0.213 nan 8.270 nan 0.000 0.440 337 S N 0.813 116.493 115.700 -0.033 0.000 2.387 337 S HA -0.070 4.400 4.470 -0.001 0.000 0.226 337 S C 1.615 176.207 174.600 -0.014 0.000 1.026 337 S CA 0.770 58.954 58.200 -0.026 0.000 0.972 337 S CB -0.026 63.161 63.200 -0.021 0.000 0.814 337 S HN 0.264 nan 8.310 nan 0.000 0.477 338 K N 0.753 121.148 120.400 -0.009 0.000 2.097 338 K HA 0.013 4.332 4.320 -0.001 0.000 0.206 338 K C 1.946 178.550 176.600 0.006 0.000 1.049 338 K CA 0.823 57.111 56.287 0.000 0.000 0.933 338 K CB -0.275 32.226 32.500 0.002 0.000 0.717 338 K HN 0.162 nan 8.250 nan 0.000 0.442 339 L N 0.111 121.336 121.223 0.004 0.000 2.217 339 L HA -0.027 4.312 4.340 -0.001 0.000 0.211 339 L C 1.701 178.576 176.870 0.009 0.000 1.107 339 L CA 1.355 56.200 54.840 0.010 0.000 0.783 339 L CB -0.107 41.959 42.059 0.011 0.000 0.919 339 L HN 0.052 nan 8.230 nan 0.000 0.442 340 A N -1.551 121.271 122.820 0.003 0.000 2.348 340 A HA 0.475 4.795 4.320 -0.001 0.000 0.224 340 A C 1.560 179.157 177.584 0.023 0.000 1.227 340 A CA 0.376 52.415 52.037 0.004 0.000 0.885 340 A CB -0.541 18.455 19.000 -0.006 0.000 0.933 340 A HN 0.603 nan 8.150 nan 0.000 0.506 341 G N -0.311 108.504 108.800 0.025 0.000 2.225 341 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.267 341 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.267 341 G C 0.338 175.256 174.900 0.030 0.000 1.024 341 G CA 0.627 45.758 45.100 0.052 0.000 0.784 341 G HN 0.601 nan 8.290 nan 0.000 0.507 342 L N -0.511 120.689 121.223 -0.037 0.000 3.062 342 L HA 0.338 4.677 4.340 -0.001 0.000 0.255 342 L C 2.143 178.962 176.870 -0.084 0.000 1.274 342 L CA -0.523 54.239 54.840 -0.130 0.000 1.047 342 L CB 0.196 42.186 42.059 -0.114 0.000 1.402 342 L HN 0.245 nan 8.230 nan 0.000 0.550 343 L N 0.116 121.311 121.223 -0.047 0.000 2.027 343 L HA -0.116 4.224 4.340 -0.001 0.000 0.206 343 L C 1.770 178.619 176.870 -0.035 0.000 1.074 343 L CA 2.074 56.896 54.840 -0.029 0.000 0.745 343 L CB -0.205 41.848 42.059 -0.011 0.000 0.898 343 L HN 0.203 nan 8.230 nan 0.000 0.433 344 D N -0.596 119.781 120.400 -0.039 0.000 2.084 344 D HA -0.194 4.445 4.640 -0.001 0.000 0.194 344 D C 2.138 178.403 176.300 -0.058 0.000 0.990 344 D CA 1.523 55.502 54.000 -0.034 0.000 0.826 344 D CB -0.384 40.407 40.800 -0.015 0.000 0.971 344 D HN 0.246 nan 8.370 nan 0.000 0.453 345 L N 1.036 122.190 121.223 -0.116 0.000 1.971 345 L HA -0.183 4.156 4.340 -0.001 0.000 0.215 345 L C 1.643 178.479 176.870 -0.058 0.000 1.072 345 L CA 1.773 56.540 54.840 -0.121 0.000 0.758 345 L CB -0.810 41.101 42.059 -0.248 0.000 0.889 345 L HN -0.026 nan 8.230 nan 0.000 0.433 346 N N -0.247 118.429 118.700 -0.041 0.000 2.223 346 N HA -0.163 4.576 4.740 -0.001 0.000 0.185 346 N C 1.620 177.119 175.510 -0.019 0.000 1.016 346 N CA 1.120 54.168 53.050 -0.003 0.000 0.863 346 N CB -0.559 37.940 38.487 0.020 0.000 0.983 346 N HN 0.371 nan 8.380 nan 0.000 0.429 347 N N 0.902 119.587 118.700 -0.025 0.000 2.104 347 N HA -0.076 4.663 4.740 -0.001 0.000 0.190 347 N C 1.555 177.049 175.510 -0.026 0.000 1.024 347 N CA 1.261 54.297 53.050 -0.024 0.000 0.853 347 N CB -0.438 38.036 38.487 -0.021 0.000 1.008 347 N HN 0.265 nan 8.380 nan 0.000 0.424 348 A N 0.574 123.378 122.820 -0.027 0.000 1.902 348 A HA -0.048 4.272 4.320 -0.001 0.000 0.217 348 A C 2.243 179.809 177.584 -0.030 0.000 1.181 348 A CA 0.931 52.952 52.037 -0.028 0.000 0.623 348 A CB -0.602 18.383 19.000 -0.026 0.000 0.818 348 A HN 0.259 nan 8.150 nan 0.000 0.443 349 I N -0.540 120.013 120.570 -0.027 0.000 2.394 349 I HA -0.195 3.974 4.170 -0.001 0.000 0.251 349 I C 2.125 178.220 176.117 -0.037 0.000 1.136 349 I CA 0.795 62.078 61.300 -0.030 0.000 1.425 349 I CB -0.218 37.764 38.000 -0.030 0.000 1.079 349 I HN 0.258 nan 8.210 nan 0.000 0.425 350 L N 0.075 121.275 121.223 -0.038 0.000 2.275 350 L HA -0.188 4.151 4.340 -0.001 0.000 0.215 350 L C 2.590 179.439 176.870 -0.036 0.000 1.119 350 L CA 0.992 55.810 54.840 -0.037 0.000 0.790 350 L CB -0.425 41.615 42.059 -0.032 0.000 0.919 350 L HN 0.334 nan 8.230 nan 0.000 0.443 351 Q N 0.264 120.040 119.800 -0.040 0.000 2.079 351 Q HA -0.199 4.140 4.340 -0.001 0.000 0.200 351 Q C 2.368 178.321 176.000 -0.077 0.000 0.974 351 Q CA 1.403 57.175 55.803 -0.052 0.000 0.840 351 Q CB 0.006 28.715 28.738 -0.050 0.000 0.898 351 Q HN 0.497 nan 8.270 nan 0.000 0.430 352 L N -0.419 120.761 121.223 -0.071 0.000 2.083 352 L HA -0.193 4.146 4.340 -0.001 0.000 0.209 352 L C 2.334 179.179 176.870 -0.041 0.000 1.083 352 L CA 0.692 55.474 54.840 -0.096 0.000 0.752 352 L CB -0.296 41.764 42.059 0.001 0.000 0.899 352 L HN 0.119 nan 8.230 nan 0.000 0.433 353 V N -0.064 119.854 119.914 0.007 0.000 2.358 353 V HA -0.307 3.812 4.120 -0.001 0.000 0.246 353 V C 2.563 178.666 176.094 0.015 0.000 1.047 353 V CA 1.852 64.173 62.300 0.036 0.000 1.035 353 V CB -0.451 31.366 31.823 -0.010 0.000 0.658 353 V HN 0.444 nan 8.190 nan 0.000 0.452 354 K N 0.040 120.426 120.400 -0.025 0.000 2.057 354 K HA -0.223 4.096 4.320 -0.001 0.000 0.207 354 K C 2.323 178.899 176.600 -0.040 0.000 1.049 354 K CA 1.653 57.924 56.287 -0.028 0.000 0.931 354 K CB -0.128 32.350 32.500 -0.036 0.000 0.714 354 K HN 0.318 nan 8.250 nan 0.000 0.440 355 K N -0.357 119.983 120.400 -0.101 0.000 1.984 355 K HA -0.157 4.162 4.320 -0.001 0.000 0.209 355 K C 2.176 178.719 176.600 -0.095 0.000 1.046 355 K CA 1.675 57.871 56.287 -0.152 0.000 0.934 355 K CB -0.228 32.103 32.500 -0.282 0.000 0.717 355 K HN 0.135 nan 8.250 nan 0.000 0.438 356 Y N 1.456 121.758 120.300 0.002 0.000 2.256 356 Y HA -0.193 4.357 4.550 -0.001 0.000 0.288 356 Y C 2.198 178.099 175.900 0.003 0.000 1.155 356 Y CA 1.176 59.284 58.100 0.014 0.000 1.203 356 Y CB -0.315 38.164 38.460 0.032 0.000 0.980 356 Y HN 0.076 nan 8.280 nan 0.000 0.530 357 K N -0.061 120.416 120.400 0.128 0.000 2.044 357 K HA -0.198 4.121 4.320 -0.001 0.000 0.210 357 K C 2.204 178.833 176.600 0.050 0.000 1.049 357 K CA 1.915 58.238 56.287 0.059 0.000 0.927 357 K CB -0.325 32.189 32.500 0.023 0.000 0.713 357 K HN 0.268 nan 8.250 nan 0.000 0.443 358 S N 1.364 117.085 115.700 0.036 0.000 2.365 358 S HA -0.181 4.289 4.470 -0.001 0.000 0.225 358 S C 1.899 176.524 174.600 0.042 0.000 1.039 358 S CA 1.689 59.904 58.200 0.024 0.000 1.033 358 S CB -0.241 62.961 63.200 0.004 0.000 0.887 358 S HN 0.279 nan 8.310 nan 0.000 0.447 359 M N 0.668 120.307 119.600 0.067 0.000 2.562 359 M HA 0.136 4.616 4.480 -0.001 0.000 0.257 359 M C -0.067 176.282 176.300 0.081 0.000 1.099 359 M CA 0.541 55.885 55.300 0.073 0.000 1.099 359 M CB -0.277 32.386 32.600 0.105 0.000 1.427 359 M HN 0.070 nan 8.290 nan 0.000 0.489 360 K N 1.314 121.768 120.400 0.090 0.000 3.239 360 K HA -0.148 4.171 4.320 -0.001 0.000 0.270 360 K C -0.612 176.055 176.600 0.112 0.000 1.049 360 K CA -0.154 56.185 56.287 0.088 0.000 0.769 360 K CB -1.992 30.561 32.500 0.090 0.000 1.305 360 K HN 0.231 nan 8.250 nan 0.000 0.469 361 L N 1.643 122.943 121.223 0.127 0.000 2.559 361 L HA -0.032 4.307 4.340 -0.001 0.000 0.282 361 L C 0.393 177.371 176.870 0.180 0.000 1.232 361 L CA 1.148 56.066 54.840 0.130 0.000 0.885 361 L CB 0.382 42.485 42.059 0.072 0.000 1.131 361 L HN 0.176 nan 8.230 nan 0.000 0.498 362 E N 3.591 123.908 120.200 0.195 0.000 2.207 362 E HA 0.193 4.542 4.350 -0.001 0.000 0.270 362 E C 0.157 176.860 176.600 0.171 0.000 0.927 362 E CA -0.747 55.792 56.400 0.232 0.000 0.799 362 E CB 1.844 31.711 29.700 0.278 0.000 1.172 362 E HN 0.580 nan 8.360 nan 0.000 0.404 363 K N 1.585 122.082 120.400 0.163 0.000 2.020 363 K HA -0.282 4.038 4.320 -0.001 0.000 0.212 363 K C 1.253 177.794 176.600 -0.099 0.000 1.050 363 K CA 1.960 58.218 56.287 -0.047 0.000 0.929 363 K CB 0.078 32.591 32.500 0.021 0.000 0.714 363 K HN 0.411 nan 8.250 nan 0.000 0.443 364 E N 0.599 120.723 120.200 -0.125 0.000 2.169 364 E HA -0.241 4.108 4.350 -0.001 0.000 0.202 364 E C 1.794 178.155 176.600 -0.398 0.000 1.016 364 E CA 2.149 58.330 56.400 -0.365 0.000 0.817 364 E CB -0.040 29.153 29.700 -0.845 0.000 0.736 364 E HN 0.491 nan 8.360 nan 0.000 0.462 365 E N -0.688 119.355 120.200 -0.262 0.000 2.076 365 E HA -0.104 4.245 4.350 -0.001 0.000 0.190 365 E C 1.877 178.399 176.600 -0.129 0.000 0.979 365 E CA 0.616 56.924 56.400 -0.154 0.000 0.807 365 E CB -0.251 29.435 29.700 -0.022 0.000 0.761 365 E HN 0.238 nan 8.360 nan 0.000 0.454 366 F N 2.528 122.299 119.950 -0.298 0.000 2.065 366 F HA -0.270 4.257 4.527 -0.001 0.000 0.298 366 F C 2.224 177.841 175.800 -0.304 0.000 1.112 366 F CA 1.846 59.614 58.000 -0.386 0.000 1.212 366 F CB -0.619 37.954 39.000 -0.712 0.000 0.975 366 F HN -0.080 nan 8.300 nan 0.000 0.476 367 V N -2.243 117.340 119.914 -0.552 0.000 2.427 367 V HA -0.179 3.940 4.120 -0.001 0.000 0.248 367 V C 2.039 177.980 176.094 -0.256 0.000 1.051 367 V CA 2.271 64.254 62.300 -0.529 0.000 1.048 367 V CB -1.707 29.982 31.823 -0.223 0.000 0.666 367 V HN 0.449 nan 8.190 nan 0.000 0.456 368 T N 0.953 115.389 114.554 -0.197 0.000 2.777 368 T HA 0.044 4.393 4.350 -0.001 0.000 0.266 368 T C 1.939 176.584 174.700 -0.092 0.000 1.040 368 T CA 1.882 63.919 62.100 -0.105 0.000 1.141 368 T CB -0.363 68.442 68.868 -0.106 0.000 0.868 368 T HN 0.388 nan 8.240 nan 0.000 0.444 369 L N 0.503 121.638 121.223 -0.147 0.000 2.046 369 L HA -0.093 4.247 4.340 -0.001 0.000 0.208 369 L C 2.739 179.535 176.870 -0.123 0.000 1.077 369 L CA 1.342 56.116 54.840 -0.109 0.000 0.747 369 L CB -0.375 41.621 42.059 -0.106 0.000 0.896 369 L HN 0.190 nan 8.230 nan 0.000 0.432 370 K N -0.254 119.983 120.400 -0.272 0.000 2.044 370 K HA -0.231 4.088 4.320 -0.001 0.000 0.210 370 K C 2.166 178.826 176.600 0.099 0.000 1.049 370 K CA 1.576 57.724 56.287 -0.232 0.000 0.927 370 K CB -0.293 31.840 32.500 -0.612 0.000 0.713 370 K HN 0.331 nan 8.250 nan 0.000 0.443 371 A N 1.385 124.311 122.820 0.177 0.000 1.877 371 A HA -0.165 4.155 4.320 -0.001 0.000 0.216 371 A C 2.125 179.758 177.584 0.082 0.000 1.186 371 A CA 1.443 53.583 52.037 0.171 0.000 0.620 371 A CB -0.580 18.456 19.000 0.060 0.000 0.822 371 A HN 0.206 nan 8.150 nan 0.000 0.443 372 I N -0.211 120.385 120.570 0.044 0.000 2.252 372 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 372 I C 2.947 179.086 176.117 0.037 0.000 1.102 372 I CA 0.909 62.228 61.300 0.032 0.000 1.385 372 I CB -0.381 37.626 38.000 0.012 0.000 1.064 372 I HN 0.337 nan 8.210 nan 0.000 0.414 373 A N 0.981 123.821 122.820 0.033 0.000 1.892 373 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 373 A C 2.271 179.894 177.584 0.066 0.000 1.188 373 A CA 1.912 53.970 52.037 0.035 0.000 0.631 373 A CB -0.908 18.102 19.000 0.016 0.000 0.822 373 A HN 0.387 nan 8.150 nan 0.000 0.447 374 L N -0.261 121.023 121.223 0.103 0.000 1.955 374 L HA -0.087 4.252 4.340 -0.001 0.000 0.213 374 L C 2.760 179.706 176.870 0.127 0.000 1.072 374 L CA 2.563 57.486 54.840 0.138 0.000 0.755 374 L CB -1.078 41.078 42.059 0.162 0.000 0.888 374 L HN 0.366 nan 8.230 nan 0.000 0.432 375 A N -0.457 122.427 122.820 0.107 0.000 1.903 375 A HA -0.314 4.006 4.320 -0.001 0.000 0.219 375 A C 2.028 179.654 177.584 0.070 0.000 1.191 375 A CA 2.191 54.285 52.037 0.095 0.000 0.638 375 A CB -1.117 17.926 19.000 0.072 0.000 0.823 375 A HN 0.639 nan 8.150 nan 0.000 0.451 376 N N 0.075 118.805 118.700 0.051 0.000 2.413 376 N HA -0.007 4.732 4.740 -0.001 0.000 0.207 376 N C 1.115 176.646 175.510 0.035 0.000 1.206 376 N CA 0.817 53.885 53.050 0.031 0.000 0.832 376 N CB -0.380 38.113 38.487 0.009 0.000 1.037 376 N HN 0.460 nan 8.380 nan 0.000 0.467 377 S N -1.086 114.647 115.700 0.056 0.000 2.603 377 S HA 0.007 4.476 4.470 -0.001 0.000 0.220 377 S C 0.147 174.777 174.600 0.050 0.000 0.967 377 S CA -0.133 58.104 58.200 0.061 0.000 0.920 377 S CB -0.034 63.224 63.200 0.097 0.000 0.773 377 S HN 0.233 nan 8.310 nan 0.000 0.529 378 D N 1.469 121.890 120.400 0.034 0.000 2.751 378 D HA -0.148 4.492 4.640 -0.001 0.000 0.233 378 D C -0.080 176.223 176.300 0.006 0.000 1.149 378 D CA 1.127 55.135 54.000 0.014 0.000 0.682 378 D CB -1.851 38.953 40.800 0.007 0.000 1.068 378 D HN 0.591 nan 8.370 nan 0.000 0.429 379 S N -0.541 115.173 115.700 0.024 0.000 2.546 379 S HA 0.117 4.586 4.470 -0.001 0.000 0.290 379 S C 1.684 176.233 174.600 -0.086 0.000 1.290 379 S CA -0.227 57.982 58.200 0.014 0.000 1.069 379 S CB 0.499 63.747 63.200 0.080 0.000 0.846 379 S HN 0.217 nan 8.310 nan 0.000 0.495 380 M N 4.348 123.783 119.600 -0.275 0.000 2.659 380 M HA 0.135 4.614 4.480 -0.001 0.000 0.243 380 M C 0.206 176.222 176.300 -0.472 0.000 1.111 380 M CA 0.644 55.692 55.300 -0.419 0.000 1.070 380 M CB -0.227 32.047 32.600 -0.543 0.000 1.525 380 M HN 0.559 nan 8.290 nan 0.000 0.517 381 H N 0.231 119.313 119.070 0.021 0.000 2.510 381 H HA 0.368 4.923 4.556 -0.001 0.000 0.266 381 H C -0.042 175.290 175.328 0.007 0.000 1.146 381 H CA -0.507 55.549 56.048 0.014 0.000 0.993 381 H CB 0.595 30.368 29.762 0.017 0.000 1.727 381 H HN 0.178 nan 8.280 nan 0.000 0.590 382 I N 1.413 122.024 120.570 0.067 0.000 2.529 382 I HA -0.018 4.151 4.170 -0.001 0.000 0.284 382 I C 1.507 177.640 176.117 0.026 0.000 1.082 382 I CA 0.401 61.724 61.300 0.039 0.000 1.406 382 I CB 1.209 39.218 38.000 0.016 0.000 1.405 382 I HN 0.263 nan 8.210 nan 0.000 0.548 383 E N 2.754 122.961 120.200 0.012 0.000 2.022 383 E HA -0.113 4.236 4.350 -0.001 0.000 0.190 383 E C 0.066 176.662 176.600 -0.007 0.000 0.973 383 E CA 0.770 57.170 56.400 0.001 0.000 0.816 383 E CB 0.194 29.887 29.700 -0.010 0.000 0.781 383 E HN 0.508 nan 8.360 nan 0.000 0.456 384 D N 0.809 121.199 120.400 -0.017 0.000 2.500 384 D HA 0.057 4.696 4.640 -0.001 0.000 0.219 384 D C 0.714 177.005 176.300 -0.014 0.000 1.137 384 D CA -0.062 53.927 54.000 -0.019 0.000 0.946 384 D CB 1.110 41.892 40.800 -0.030 0.000 1.022 384 D HN -0.139 nan 8.370 nan 0.000 0.518 385 V N 3.282 123.192 119.914 -0.008 0.000 2.343 385 V HA -0.226 3.893 4.120 -0.001 0.000 0.247 385 V C 2.083 178.175 176.094 -0.003 0.000 1.051 385 V CA 1.558 63.855 62.300 -0.004 0.000 1.036 385 V CB -0.256 31.565 31.823 -0.002 0.000 0.654 385 V HN 0.416 nan 8.190 nan 0.000 0.451 386 E N 0.388 120.585 120.200 -0.005 0.000 2.110 386 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 386 E C 2.254 178.851 176.600 -0.005 0.000 0.988 386 E CA 1.421 57.819 56.400 -0.003 0.000 0.804 386 E CB -0.503 29.194 29.700 -0.004 0.000 0.745 386 E HN 0.594 nan 8.360 nan 0.000 0.458 387 A N 0.240 123.053 122.820 -0.012 0.000 1.930 387 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 387 A C 2.420 179.996 177.584 -0.013 0.000 1.175 387 A CA 1.210 53.237 52.037 -0.018 0.000 0.627 387 A CB -0.553 18.428 19.000 -0.032 0.000 0.815 387 A HN 0.152 nan 8.150 nan 0.000 0.443 388 V N -0.117 119.792 119.914 -0.010 0.000 2.358 388 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 388 V C 2.735 178.839 176.094 0.016 0.000 1.047 388 V CA 2.299 64.601 62.300 0.003 0.000 1.035 388 V CB -0.729 31.097 31.823 0.006 0.000 0.658 388 V HN 0.719 nan 8.190 nan 0.000 0.452 389 Q N 0.930 120.738 119.800 0.013 0.000 2.096 389 Q HA -0.265 4.075 4.340 -0.001 0.000 0.204 389 Q C 2.145 178.160 176.000 0.025 0.000 0.982 389 Q CA 2.250 58.065 55.803 0.020 0.000 0.850 389 Q CB -0.431 28.316 28.738 0.015 0.000 0.901 389 Q HN 0.596 nan 8.270 nan 0.000 0.422 390 K N -0.883 119.526 120.400 0.016 0.000 2.148 390 K HA -0.114 4.206 4.320 -0.001 0.000 0.204 390 K C 1.872 178.484 176.600 0.020 0.000 1.050 390 K CA 1.013 57.309 56.287 0.015 0.000 0.942 390 K CB -0.222 32.280 32.500 0.003 0.000 0.724 390 K HN 0.294 nan 8.250 nan 0.000 0.446 391 L N 1.358 122.594 121.223 0.022 0.000 2.056 391 L HA -0.174 4.165 4.340 -0.001 0.000 0.207 391 L C 2.036 178.933 176.870 0.045 0.000 1.078 391 L CA 1.672 56.531 54.840 0.032 0.000 0.749 391 L CB -0.231 41.853 42.059 0.042 0.000 0.901 391 L HN 0.240 nan 8.230 nan 0.000 0.433 392 Q N -0.916 118.913 119.800 0.048 0.000 2.119 392 Q HA -0.185 4.155 4.340 -0.001 0.000 0.201 392 Q C 1.727 177.785 176.000 0.097 0.000 0.972 392 Q CA 1.538 57.377 55.803 0.060 0.000 0.847 392 Q CB -0.155 28.609 28.738 0.043 0.000 0.903 392 Q HN 0.526 nan 8.270 nan 0.000 0.433 393 D N 0.010 120.462 120.400 0.086 0.000 2.144 393 D HA -0.106 4.533 4.640 -0.001 0.000 0.200 393 D C 1.963 178.304 176.300 0.068 0.000 0.978 393 D CA 0.823 54.883 54.000 0.099 0.000 0.833 393 D CB 0.054 40.889 40.800 0.059 0.000 0.961 393 D HN 0.052 nan 8.370 nan 0.000 0.470 394 V N 1.171 121.112 119.914 0.046 0.000 2.270 394 V HA -0.192 3.927 4.120 -0.001 0.000 0.245 394 V C 2.695 178.811 176.094 0.037 0.000 1.043 394 V CA 1.086 63.401 62.300 0.024 0.000 1.014 394 V CB -0.472 31.358 31.823 0.011 0.000 0.645 394 V HN 0.160 nan 8.190 nan 0.000 0.447 395 L N -0.480 120.775 121.223 0.053 0.000 2.042 395 L HA -0.258 4.082 4.340 -0.001 0.000 0.210 395 L C 2.563 179.499 176.870 0.109 0.000 1.076 395 L CA 2.277 57.152 54.840 0.058 0.000 0.749 395 L CB -0.956 41.133 42.059 0.050 0.000 0.893 395 L HN 0.514 nan 8.230 nan 0.000 0.432 396 H N 0.149 119.225 119.070 0.010 0.000 2.319 396 H HA -0.260 4.295 4.556 -0.001 0.000 0.299 396 H C 2.289 177.627 175.328 0.017 0.000 1.092 396 H CA 1.860 57.917 56.048 0.014 0.000 1.302 396 H CB 0.244 30.014 29.762 0.015 0.000 1.373 396 H HN 0.396 nan 8.280 nan 0.000 0.497 397 E N 0.170 120.342 120.200 -0.047 0.000 2.153 397 E HA -0.152 4.197 4.350 -0.001 0.000 0.194 397 E C 2.225 178.806 176.600 -0.031 0.000 0.988 397 E CA 0.790 57.120 56.400 -0.117 0.000 0.811 397 E CB -0.086 29.567 29.700 -0.079 0.000 0.746 397 E HN 0.580 nan 8.360 nan 0.000 0.466 398 A N 0.885 123.713 122.820 0.014 0.000 1.897 398 A HA -0.106 4.213 4.320 -0.001 0.000 0.215 398 A C 2.080 179.697 177.584 0.055 0.000 1.181 398 A CA 0.970 53.024 52.037 0.028 0.000 0.620 398 A CB -0.554 18.459 19.000 0.021 0.000 0.821 398 A HN 0.367 nan 8.150 nan 0.000 0.443 399 L N -0.109 121.157 121.223 0.072 0.000 1.989 399 L HA -0.222 4.118 4.340 -0.001 0.000 0.211 399 L C 2.507 179.452 176.870 0.124 0.000 1.071 399 L CA 2.684 57.589 54.840 0.109 0.000 0.749 399 L CB -0.815 41.322 42.059 0.130 0.000 0.890 399 L HN 0.574 nan 8.230 nan 0.000 0.431 400 Q N -1.069 118.778 119.800 0.078 0.000 2.197 400 Q HA -0.296 4.043 4.340 -0.001 0.000 0.207 400 Q C 1.836 177.849 176.000 0.022 0.000 0.984 400 Q CA 2.237 58.058 55.803 0.029 0.000 0.869 400 Q CB -0.098 28.585 28.738 -0.093 0.000 0.906 400 Q HN 0.766 nan 8.270 nan 0.000 0.426 401 D N -1.251 119.164 120.400 0.025 0.000 2.120 401 D HA -0.182 4.457 4.640 -0.001 0.000 0.202 401 D C 1.771 178.088 176.300 0.029 0.000 0.972 401 D CA 0.895 54.906 54.000 0.019 0.000 0.837 401 D CB -0.277 40.534 40.800 0.018 0.000 0.989 401 D HN 0.340 nan 8.370 nan 0.000 0.469 402 Y N 1.390 121.650 120.300 -0.067 0.000 2.128 402 Y HA -0.174 4.375 4.550 -0.001 0.000 0.284 402 Y C 1.938 177.817 175.900 -0.033 0.000 1.154 402 Y CA 1.845 59.874 58.100 -0.118 0.000 1.149 402 Y CB -0.131 38.231 38.460 -0.164 0.000 0.976 402 Y HN -0.036 nan 8.280 nan 0.000 0.505 403 E N 0.170 120.389 120.200 0.032 0.000 2.268 403 E HA -0.123 4.227 4.350 -0.001 0.000 0.195 403 E C 2.256 178.843 176.600 -0.021 0.000 0.995 403 E CA 0.901 57.305 56.400 0.007 0.000 0.836 403 E CB -0.406 29.345 29.700 0.085 0.000 0.763 403 E HN 0.625 nan 8.360 nan 0.000 0.491 404 A N 0.673 123.473 122.820 -0.033 0.000 1.930 404 A HA 0.067 4.386 4.320 -0.001 0.000 0.215 404 A C 2.365 179.912 177.584 -0.063 0.000 1.176 404 A CA 1.450 53.468 52.037 -0.031 0.000 0.632 404 A CB -0.492 18.496 19.000 -0.019 0.000 0.819 404 A HN 0.309 nan 8.150 nan 0.000 0.445 405 G N -1.570 107.163 108.800 -0.112 0.000 2.459 405 G HA2 0.008 3.967 3.960 -0.001 0.000 0.213 405 G HA3 0.008 3.967 3.960 -0.001 0.000 0.213 405 G C 1.540 176.329 174.900 -0.185 0.000 1.155 405 G CA 1.008 46.037 45.100 -0.119 0.000 0.811 405 G HN 0.460 nan 8.290 nan 0.000 0.534 406 Q N -0.071 119.519 119.800 -0.349 0.000 2.408 406 Q HA 0.114 4.453 4.340 -0.001 0.000 0.205 406 Q C 0.139 175.816 176.000 -0.537 0.000 0.919 406 Q CA 0.355 55.877 55.803 -0.468 0.000 0.932 406 Q CB 0.147 28.363 28.738 -0.870 0.000 1.058 406 Q HN 0.535 nan 8.270 nan 0.000 0.517 407 H N -0.240 118.709 119.070 -0.202 0.000 2.439 407 H HA 0.224 4.779 4.556 -0.001 0.000 0.228 407 H C 0.204 175.494 175.328 -0.064 0.000 1.423 407 H CA -0.036 55.951 56.048 -0.103 0.000 1.386 407 H CB 0.381 30.097 29.762 -0.076 0.000 1.641 407 H HN 0.235 nan 8.280 nan 0.000 0.508 408 M N 0.219 119.814 119.600 -0.009 0.000 2.319 408 M HA -0.108 4.372 4.480 -0.001 0.000 0.265 408 M C 2.282 178.592 176.300 0.017 0.000 1.068 408 M CA 1.186 56.484 55.300 -0.002 0.000 1.118 408 M CB 0.050 32.636 32.600 -0.023 0.000 1.395 408 M HN 0.297 nan 8.290 nan 0.000 0.435 409 E N 0.490 120.705 120.200 0.025 0.000 2.338 409 E HA -0.168 4.181 4.350 -0.001 0.000 0.197 409 E C -0.248 176.382 176.600 0.050 0.000 1.007 409 E CA 1.210 57.631 56.400 0.034 0.000 0.849 409 E CB -0.257 29.465 29.700 0.035 0.000 0.774 409 E HN 0.282 nan 8.360 nan 0.000 0.506 410 D N 1.200 121.642 120.400 0.071 0.000 2.408 410 D HA 0.190 4.829 4.640 -0.001 0.000 0.261 410 D C -1.936 174.391 176.300 0.045 0.000 1.190 410 D CA -2.436 51.597 54.000 0.056 0.000 0.910 410 D CB 1.568 42.403 40.800 0.059 0.000 1.097 410 D HN -0.145 nan 8.370 nan 0.000 0.522 411 P HA -0.056 nan 4.420 nan 0.000 0.231 411 P C 0.435 177.751 177.300 0.027 0.000 1.158 411 P CA 0.455 63.570 63.100 0.026 0.000 0.763 411 P CB 0.366 32.078 31.700 0.019 0.000 0.805 412 R N -0.840 119.676 120.500 0.027 0.000 2.613 412 R HA 0.259 4.598 4.340 -0.001 0.000 0.361 412 R C 1.961 178.276 176.300 0.025 0.000 1.072 412 R CA -0.318 55.799 56.100 0.027 0.000 1.089 412 R CB 0.072 30.386 30.300 0.022 0.000 1.343 412 R HN 0.036 nan 8.270 nan 0.000 0.571 413 R N 1.268 121.779 120.500 0.018 0.000 2.092 413 R HA -0.050 4.289 4.340 -0.001 0.000 0.231 413 R C 1.940 178.251 176.300 0.020 0.000 1.119 413 R CA 1.625 57.722 56.100 -0.004 0.000 0.970 413 R CB -0.021 30.240 30.300 -0.065 0.000 0.864 413 R HN 0.230 nan 8.270 nan 0.000 0.440 414 A N 0.129 122.977 122.820 0.046 0.000 1.858 414 A HA -0.054 4.265 4.320 -0.001 0.000 0.216 414 A C 2.362 179.990 177.584 0.073 0.000 1.190 414 A CA 1.646 53.730 52.037 0.078 0.000 0.617 414 A CB -1.401 17.666 19.000 0.112 0.000 0.827 414 A HN 0.547 nan 8.150 nan 0.000 0.443 415 G N -0.412 108.428 108.800 0.066 0.000 2.442 415 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.219 415 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.219 415 G C 1.668 176.587 174.900 0.032 0.000 1.141 415 G CA 1.229 46.356 45.100 0.045 0.000 0.763 415 G HN 0.576 nan 8.290 nan 0.000 0.554 416 K N -0.690 119.729 120.400 0.032 0.000 2.063 416 K HA -0.043 4.277 4.320 -0.001 0.000 0.208 416 K C 2.668 179.296 176.600 0.048 0.000 1.048 416 K CA 1.247 57.550 56.287 0.027 0.000 0.928 416 K CB -0.179 32.334 32.500 0.022 0.000 0.713 416 K HN 0.191 nan 8.250 nan 0.000 0.442 417 M N 0.557 120.200 119.600 0.071 0.000 2.099 417 M HA -0.119 4.360 4.480 -0.001 0.000 0.262 417 M C 2.200 178.563 176.300 0.105 0.000 1.067 417 M CA 1.541 56.914 55.300 0.123 0.000 1.124 417 M CB -0.820 31.842 32.600 0.103 0.000 1.353 417 M HN 0.155 nan 8.290 nan 0.000 0.410 418 L N -0.843 120.411 121.223 0.053 0.000 2.127 418 L HA -0.195 4.144 4.340 -0.001 0.000 0.211 418 L C 2.352 179.230 176.870 0.012 0.000 1.089 418 L CA 0.948 55.797 54.840 0.015 0.000 0.757 418 L CB -0.518 41.520 42.059 -0.034 0.000 0.899 418 L HN 0.313 nan 8.230 nan 0.000 0.434 419 M N -0.681 118.927 119.600 0.013 0.000 2.686 419 M HA -0.089 4.390 4.480 -0.001 0.000 0.246 419 M C 1.938 178.228 176.300 -0.017 0.000 1.096 419 M CA 1.276 56.574 55.300 -0.004 0.000 1.076 419 M CB -0.219 32.377 32.600 -0.007 0.000 1.504 419 M HN 0.365 nan 8.290 nan 0.000 0.524 420 T N -2.724 111.829 114.554 -0.001 0.000 3.065 420 T HA 0.124 4.474 4.350 -0.001 0.000 0.252 420 T C 1.588 176.291 174.700 0.005 0.000 1.099 420 T CA 0.045 62.117 62.100 -0.045 0.000 1.063 420 T CB -0.173 68.640 68.868 -0.093 0.000 0.948 420 T HN 0.312 nan 8.240 nan 0.000 0.506 421 L N 1.131 122.373 121.223 0.032 0.000 2.012 421 L HA -0.003 4.337 4.340 -0.001 0.000 0.210 421 L C -0.364 176.511 176.870 0.009 0.000 1.073 421 L CA 1.632 56.492 54.840 0.032 0.000 0.748 421 L CB -1.572 40.497 42.059 0.017 0.000 0.891 421 L HN 0.244 nan 8.230 nan 0.000 0.431 422 P HA -0.207 nan 4.420 nan 0.000 0.216 422 P C 1.695 178.985 177.300 -0.017 0.000 1.150 422 P CA 1.142 64.235 63.100 -0.012 0.000 0.837 422 P CB 0.035 31.726 31.700 -0.016 0.000 0.786 423 L N -1.003 120.203 121.223 -0.028 0.000 2.093 423 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 423 L C 2.083 178.939 176.870 -0.023 0.000 1.085 423 L CA 1.585 56.403 54.840 -0.036 0.000 0.755 423 L CB -1.613 40.406 42.059 -0.067 0.000 0.904 423 L HN -0.123 nan 8.230 nan 0.000 0.435 424 L N -0.370 120.850 121.223 -0.006 0.000 2.046 424 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 424 L C 2.721 179.583 176.870 -0.013 0.000 1.077 424 L CA 1.841 56.687 54.840 0.010 0.000 0.747 424 L CB -0.716 41.372 42.059 0.048 0.000 0.896 424 L HN 0.296 nan 8.230 nan 0.000 0.432 425 R N -0.331 120.163 120.500 -0.011 0.000 2.070 425 R HA -0.212 4.127 4.340 -0.001 0.000 0.233 425 R C 2.419 178.707 176.300 -0.019 0.000 1.137 425 R CA 2.127 58.217 56.100 -0.016 0.000 0.945 425 R CB -0.726 29.569 30.300 -0.007 0.000 0.845 425 R HN 0.660 nan 8.270 nan 0.000 0.430 426 Q N -0.748 119.044 119.800 -0.014 0.000 2.061 426 Q HA -0.170 4.169 4.340 -0.001 0.000 0.204 426 Q C 1.498 177.489 176.000 -0.014 0.000 0.984 426 Q CA 2.520 58.317 55.803 -0.011 0.000 0.846 426 Q CB -0.247 28.484 28.738 -0.012 0.000 0.902 426 Q HN 0.412 nan 8.270 nan 0.000 0.421 427 T N 0.280 114.821 114.554 -0.022 0.000 2.708 427 T HA -0.184 4.165 4.350 -0.001 0.000 0.266 427 T C 1.944 176.619 174.700 -0.042 0.000 1.037 427 T CA 1.365 63.449 62.100 -0.027 0.000 1.146 427 T CB -0.492 68.360 68.868 -0.027 0.000 0.865 427 T HN 0.464 nan 8.240 nan 0.000 0.435 428 S N 1.103 116.764 115.700 -0.064 0.000 2.359 428 S HA -0.218 4.251 4.470 -0.001 0.000 0.222 428 S C 2.192 176.735 174.600 -0.095 0.000 1.038 428 S CA 2.315 60.443 58.200 -0.121 0.000 1.051 428 S CB -1.087 62.022 63.200 -0.150 0.000 0.944 428 S HN 0.545 nan 8.310 nan 0.000 0.433 429 T N 1.612 116.139 114.554 -0.045 0.000 2.699 429 T HA -0.116 4.233 4.350 -0.001 0.000 0.268 429 T C 1.846 176.565 174.700 0.031 0.000 1.036 429 T CA 1.870 63.971 62.100 0.003 0.000 1.147 429 T CB -0.426 68.453 68.868 0.019 0.000 0.862 429 T HN 0.398 nan 8.240 nan 0.000 0.446 430 K N 1.252 121.665 120.400 0.021 0.000 2.020 430 K HA -0.022 4.297 4.320 -0.001 0.000 0.212 430 K C 2.485 179.127 176.600 0.070 0.000 1.050 430 K CA 1.458 57.771 56.287 0.045 0.000 0.929 430 K CB -0.752 31.760 32.500 0.019 0.000 0.714 430 K HN 0.338 nan 8.250 nan 0.000 0.443 431 A N 0.180 123.012 122.820 0.021 0.000 1.851 431 A HA -0.166 4.154 4.320 -0.001 0.000 0.216 431 A C 2.329 179.965 177.584 0.087 0.000 1.195 431 A CA 2.060 54.113 52.037 0.027 0.000 0.622 431 A CB -1.007 17.954 19.000 -0.065 0.000 0.831 431 A HN 0.090 nan 8.150 nan 0.000 0.444 432 V N -0.169 119.755 119.914 0.017 0.000 2.453 432 V HA -0.353 3.766 4.120 -0.001 0.000 0.252 432 V C 2.660 178.905 176.094 0.252 0.000 1.068 432 V CA 2.457 64.813 62.300 0.092 0.000 1.070 432 V CB -0.960 30.916 31.823 0.088 0.000 0.664 432 V HN 0.674 nan 8.190 nan 0.000 0.461 433 Q N -0.538 119.391 119.800 0.215 0.000 1.967 433 Q HA -0.252 4.087 4.340 -0.001 0.000 0.202 433 Q C 2.285 178.428 176.000 0.238 0.000 0.985 433 Q CA 2.298 58.238 55.803 0.228 0.000 0.839 433 Q CB -0.326 28.507 28.738 0.158 0.000 0.906 433 Q HN 0.794 nan 8.270 nan 0.000 0.423 434 H N -0.835 118.309 119.070 0.122 0.000 2.325 434 H HA -0.238 4.317 4.556 -0.001 0.000 0.293 434 H C 1.668 177.060 175.328 0.106 0.000 1.106 434 H CA 2.252 58.356 56.048 0.093 0.000 1.247 434 H CB -0.358 29.446 29.762 0.071 0.000 1.359 434 H HN 0.361 nan 8.280 nan 0.000 0.488 435 F N -0.412 119.596 119.950 0.096 0.000 2.075 435 F HA -0.241 4.285 4.527 -0.001 0.000 0.297 435 F C 1.760 177.531 175.800 -0.048 0.000 1.113 435 F CA 1.430 59.423 58.000 -0.011 0.000 1.218 435 F CB -0.682 38.273 39.000 -0.074 0.000 0.984 435 F HN 0.161 nan 8.300 nan 0.000 0.472 436 Y N 0.898 121.331 120.300 0.221 0.000 2.293 436 Y HA -0.164 4.385 4.550 -0.001 0.000 0.291 436 Y C 2.385 178.241 175.900 -0.073 0.000 1.137 436 Y CA 1.394 59.537 58.100 0.072 0.000 1.202 436 Y CB -1.150 37.416 38.460 0.177 0.000 0.990 436 Y HN 0.172 nan 8.280 nan 0.000 0.537 437 N N 0.542 119.283 118.700 0.069 0.000 2.443 437 N HA -0.117 4.622 4.740 -0.001 0.000 0.184 437 N C 1.597 177.017 175.510 -0.150 0.000 1.037 437 N CA 1.622 54.644 53.050 -0.047 0.000 0.896 437 N CB -0.098 38.341 38.487 -0.080 0.000 0.959 437 N HN 0.575 nan 8.380 nan 0.000 0.442 438 I N -3.352 117.076 120.570 -0.236 0.000 4.057 438 I HA 0.188 4.358 4.170 -0.001 0.000 0.334 438 I C 1.500 177.480 176.117 -0.229 0.000 1.308 438 I CA -0.137 61.014 61.300 -0.248 0.000 1.125 438 I CB 0.292 38.113 38.000 -0.299 0.000 1.034 438 I HN -0.282 nan 8.210 nan 0.000 0.401 439 K N 1.468 121.718 120.400 -0.248 0.000 2.001 439 K HA 0.025 4.344 4.320 -0.001 0.000 0.208 439 K C 2.003 178.552 176.600 -0.086 0.000 1.048 439 K CA 1.286 57.466 56.287 -0.178 0.000 0.932 439 K CB -0.384 32.039 32.500 -0.129 0.000 0.715 439 K HN 0.281 nan 8.250 nan 0.000 0.437 440 L N 1.325 122.518 121.223 -0.051 0.000 2.141 440 L HA -0.023 4.317 4.340 -0.001 0.000 0.209 440 L C 1.432 178.275 176.870 -0.044 0.000 1.094 440 L CA 1.172 55.993 54.840 -0.032 0.000 0.763 440 L CB -0.772 41.278 42.059 -0.014 0.000 0.908 440 L HN 0.247 nan 8.230 nan 0.000 0.437 441 E N 0.773 120.934 120.200 -0.066 0.000 2.261 441 E HA 0.130 4.479 4.350 -0.001 0.000 0.308 441 E C 0.576 177.130 176.600 -0.078 0.000 1.400 441 E CA -0.343 56.017 56.400 -0.067 0.000 1.542 441 E CB -0.316 29.336 29.700 -0.080 0.000 1.369 441 E HN 0.310 nan 8.360 nan 0.000 0.493 442 G N 3.281 112.042 108.800 -0.066 0.000 3.003 442 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.266 442 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.266 442 G C 0.906 175.761 174.900 -0.073 0.000 0.755 442 G CA -0.264 44.792 45.100 -0.074 0.000 2.061 442 G HN 0.323 nan 8.290 nan 0.000 0.599 443 K N 0.573 120.925 120.400 -0.080 0.000 2.148 443 K HA -0.062 4.258 4.320 -0.001 0.000 0.204 443 K C 2.433 178.970 176.600 -0.104 0.000 1.050 443 K CA 0.381 56.620 56.287 -0.080 0.000 0.942 443 K CB -0.150 32.313 32.500 -0.062 0.000 0.724 443 K HN 0.383 nan 8.250 nan 0.000 0.446 444 V N 2.632 122.485 119.914 -0.102 0.000 2.231 444 V HA -0.219 3.901 4.120 -0.001 0.000 0.248 444 V C -0.687 175.363 176.094 -0.073 0.000 1.054 444 V CA 2.173 64.416 62.300 -0.095 0.000 1.015 444 V CB -1.381 30.382 31.823 -0.100 0.000 0.638 444 V HN 0.240 nan 8.190 nan 0.000 0.444 445 P HA -0.144 nan 4.420 nan 0.000 0.221 445 P C 1.899 179.110 177.300 -0.148 0.000 1.150 445 P CA 1.524 64.578 63.100 -0.078 0.000 0.800 445 P CB -0.096 31.568 31.700 -0.060 0.000 0.787 446 M N -1.004 118.462 119.600 -0.224 0.000 2.086 446 M HA -0.196 4.284 4.480 -0.001 0.000 0.261 446 M C 2.547 178.327 176.300 -0.867 0.000 1.067 446 M CA 1.774 56.788 55.300 -0.477 0.000 1.116 446 M CB -1.100 31.245 32.600 -0.426 0.000 1.348 446 M HN 0.102 nan 8.290 nan 0.000 0.407 447 H N 1.093 119.776 119.070 -0.645 0.000 2.290 447 H HA -0.172 4.383 4.556 -0.001 0.000 0.298 447 H C 1.688 176.857 175.328 -0.264 0.000 1.087 447 H CA 2.002 57.764 56.048 -0.476 0.000 1.291 447 H CB -0.139 29.498 29.762 -0.209 0.000 1.369 447 H HN 0.330 nan 8.280 nan 0.000 0.492 448 K N 0.023 120.373 120.400 -0.083 0.000 2.152 448 K HA -0.138 4.181 4.320 -0.001 0.000 0.206 448 K C 2.375 178.906 176.600 -0.115 0.000 1.048 448 K CA 1.137 57.385 56.287 -0.065 0.000 0.933 448 K CB -0.086 32.431 32.500 0.028 0.000 0.721 448 K HN 0.175 nan 8.250 nan 0.000 0.447 449 L N 0.485 121.626 121.223 -0.136 0.000 2.109 449 L HA -0.066 4.273 4.340 -0.001 0.000 0.207 449 L C 1.826 178.755 176.870 0.098 0.000 1.086 449 L CA 1.473 56.294 54.840 -0.033 0.000 0.760 449 L CB -0.346 41.699 42.059 -0.023 0.000 0.910 449 L HN -0.040 nan 8.230 nan 0.000 0.437 450 F N -0.611 119.280 119.950 -0.098 0.000 2.051 450 F HA -0.198 4.328 4.527 -0.001 0.000 0.296 450 F C 2.409 178.134 175.800 -0.123 0.000 1.122 450 F CA 1.323 59.261 58.000 -0.104 0.000 1.201 450 F CB -1.555 37.375 39.000 -0.117 0.000 0.978 450 F HN 0.119 nan 8.300 nan 0.000 0.472 451 L N 0.494 121.716 121.223 -0.003 0.000 2.043 451 L HA -0.226 4.113 4.340 -0.001 0.000 0.212 451 L C 2.288 179.147 176.870 -0.018 0.000 1.075 451 L CA 1.909 56.710 54.840 -0.064 0.000 0.752 451 L CB -0.920 41.033 42.059 -0.176 0.000 0.891 451 L HN 0.250 nan 8.230 nan 0.000 0.432 452 E N -1.220 118.974 120.200 -0.010 0.000 2.031 452 E HA -0.285 4.064 4.350 -0.001 0.000 0.193 452 E C 2.161 178.769 176.600 0.014 0.000 0.994 452 E CA 1.829 58.231 56.400 0.003 0.000 0.800 452 E CB -0.131 29.572 29.700 0.005 0.000 0.752 452 E HN 0.454 nan 8.360 nan 0.000 0.447 453 M N 0.053 119.671 119.600 0.031 0.000 2.132 453 M HA -0.099 4.381 4.480 -0.001 0.000 0.263 453 M C 2.016 178.321 176.300 0.008 0.000 1.065 453 M CA 1.228 56.542 55.300 0.023 0.000 1.122 453 M CB -0.028 32.592 32.600 0.034 0.000 1.365 453 M HN 0.138 nan 8.290 nan 0.000 0.411 454 L N -0.983 120.245 121.223 0.008 0.000 2.465 454 L HA -0.046 4.293 4.340 -0.001 0.000 0.224 454 L C 1.121 177.989 176.870 -0.004 0.000 1.145 454 L CA 0.428 55.265 54.840 -0.005 0.000 0.834 454 L CB -0.241 41.813 42.059 -0.008 0.000 0.944 454 L HN 0.338 nan 8.230 nan 0.000 0.451 455 E N 0.000 120.200 120.200 -0.000 0.000 2.725 455 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 455 E CA 0.000 56.400 56.400 0.000 0.000 0.976 455 E CB 0.000 29.700 29.700 0.000 0.000 0.812 455 E HN 0.000 nan 8.360 nan 0.000 0.440