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 1d8i_1_A DATA FIRST_RESID 239 DATA SEQUENCE HMYRNVPIWA QKWKPTIKAL QSINVKDLKI DPSFLNIIPD DDLTKSVQDW DATA SEQUENCE VYATIYSIAP ELRSFIELEM KFGVIIDAKG PDRVNPPVSS QCVFTELDAH DATA SEQUENCE LTPNIDASLF KELSKYIRGI SEVTENTGKF SIIESQTRDS VYRVGXXXXX DATA SEQUENCE PRFLRMSTDI KTGRVGQFIE KRHVAQLLLY SPKDSYDVKI SLNLELPVPD DATA SEQUENCE NDPPEKYKSQ SPISERTKDR VSYIHNDSCT RIDITKVENH XXXXXXXXSE DATA SEQUENCE TTHEVELEIN TPALLNAFDN ITNDSKEYAS LIRTFLNNGT IIRRKLSSLS DATA SEQUENCE Y 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 239 H HA 0.000 nan 4.556 nan 0.000 0.296 239 H C 0.000 175.317 175.328 -0.019 0.000 0.993 239 H CA 0.000 56.015 56.048 -0.054 0.000 1.023 239 H CB 0.000 29.758 29.762 -0.006 0.000 1.292 240 M N 0.102 119.596 119.600 -0.177 0.000 2.156 240 M HA 0.037 4.517 4.480 -0.000 0.000 0.264 240 M C 0.601 176.629 176.300 -0.454 0.000 1.067 240 M CA 1.710 56.725 55.300 -0.475 0.000 1.131 240 M CB 0.156 32.241 32.600 -0.858 0.000 1.368 240 M HN 0.374 nan 8.290 nan 0.000 0.416 241 Y N -0.563 119.797 120.300 0.101 0.000 2.555 241 Y HA 0.343 4.893 4.550 -0.000 0.000 0.259 241 Y C 0.379 176.315 175.900 0.060 0.000 1.179 241 Y CA -0.553 57.587 58.100 0.067 0.000 1.230 241 Y CB 0.100 38.596 38.460 0.061 0.000 1.146 241 Y HN -0.015 nan 8.280 nan 0.000 0.526 242 R N 1.131 121.738 120.500 0.177 0.000 2.930 242 R HA 0.519 4.859 4.340 -0.000 0.000 0.257 242 R C -1.031 175.263 176.300 -0.010 0.000 1.107 242 R CA -1.112 55.050 56.100 0.103 0.000 0.999 242 R CB 1.693 32.083 30.300 0.150 0.000 1.209 242 R HN 0.271 nan 8.270 nan 0.000 0.486 243 N N -1.141 117.438 118.700 -0.203 0.000 2.425 243 N HA 0.387 5.127 4.740 -0.000 0.000 0.289 243 N C -1.371 173.796 175.510 -0.571 0.000 1.074 243 N CA -0.883 51.904 53.050 -0.438 0.000 0.905 243 N CB 2.473 40.783 38.487 -0.296 0.000 1.586 243 N HN 0.344 nan 8.380 nan 0.000 0.490 244 V N 0.713 120.044 119.914 -0.973 0.000 2.680 244 V HA 0.739 4.859 4.120 -0.000 0.000 0.309 244 V C -2.742 172.951 176.094 -0.667 0.000 1.052 244 V CA -2.250 59.596 62.300 -0.757 0.000 0.908 244 V CB 1.758 33.152 31.823 -0.716 0.000 1.001 244 V HN 0.590 nan 8.190 nan 0.000 0.431 245 P HA 0.294 nan 4.420 nan 0.000 0.269 245 P C 0.795 177.694 177.300 -0.669 0.000 1.215 245 P CA 0.037 62.761 63.100 -0.627 0.000 0.780 245 P CB 0.642 31.833 31.700 -0.848 0.000 0.898 246 I N 1.803 122.125 120.570 -0.413 0.000 2.194 246 I HA -0.219 3.951 4.170 -0.000 0.000 0.246 246 I C 2.007 178.008 176.117 -0.193 0.000 1.093 246 I CA 1.610 62.777 61.300 -0.222 0.000 1.355 246 I CB -0.938 37.033 38.000 -0.049 0.000 1.046 246 I HN 0.591 nan 8.210 nan 0.000 0.413 247 W N 0.302 121.588 121.300 -0.022 0.000 2.699 247 W HA 0.245 4.905 4.660 0.000 0.000 0.249 247 W C 1.582 178.098 176.519 -0.005 0.000 1.280 247 W CA 0.708 58.051 57.345 -0.003 0.000 1.345 247 W CB -0.791 28.668 29.460 -0.002 0.000 1.128 247 W HN 0.185 nan 8.180 nan 0.000 0.642 248 A N 0.529 122.927 122.820 -0.704 0.000 2.431 248 A HA 0.160 4.480 4.320 -0.000 0.000 0.239 248 A C 0.801 178.210 177.584 -0.291 0.000 1.230 248 A CA -0.328 51.389 52.037 -0.532 0.000 0.928 248 A CB -0.273 18.073 19.000 -1.090 0.000 1.006 248 A HN 0.254 nan 8.150 nan 0.000 0.520 249 Q N 0.162 119.827 119.800 -0.225 0.000 2.314 249 Q HA 0.283 4.623 4.340 -0.000 0.000 0.258 249 Q C 0.412 176.413 176.000 0.002 0.000 0.954 249 Q CA 0.212 55.953 55.803 -0.103 0.000 0.890 249 Q CB 1.145 29.854 28.738 -0.049 0.000 1.210 249 Q HN 0.367 nan 8.270 nan 0.000 0.410 250 K N 1.563 121.988 120.400 0.041 0.000 2.325 250 K HA 0.049 4.369 4.320 -0.000 0.000 0.203 250 K C -0.195 176.514 176.600 0.182 0.000 1.128 250 K CA -0.075 56.276 56.287 0.106 0.000 0.931 250 K CB 0.353 32.922 32.500 0.114 0.000 1.125 250 K HN 0.602 nan 8.250 nan 0.000 0.487 251 W N 3.193 124.547 121.300 0.090 0.000 2.238 251 W HA 0.342 5.002 4.660 0.000 0.000 0.321 251 W C -0.739 175.794 176.519 0.024 0.000 1.293 251 W CA -0.765 56.599 57.345 0.031 0.000 1.204 251 W CB 0.374 29.823 29.460 -0.018 0.000 1.167 251 W HN -0.295 nan 8.180 nan 0.000 0.553 252 K N 6.849 127.423 120.400 0.289 0.000 2.358 252 K HA 0.379 4.699 4.320 -0.000 0.000 0.260 252 K C -2.144 174.507 176.600 0.085 0.000 0.956 252 K CA -2.084 54.256 56.287 0.088 0.000 0.834 252 K CB 1.250 33.786 32.500 0.060 0.000 1.102 252 K HN 0.297 nan 8.250 nan 0.000 0.431 253 P HA -0.049 nan 4.420 nan 0.000 0.266 253 P C -0.478 176.741 177.300 -0.134 0.000 1.195 253 P CA -0.192 62.801 63.100 -0.179 0.000 0.768 253 P CB 0.563 32.039 31.700 -0.374 0.000 0.838 254 T N 1.401 115.886 114.554 -0.115 0.000 2.794 254 T HA 0.403 4.753 4.350 -0.000 0.000 0.296 254 T C 0.142 174.811 174.700 -0.052 0.000 0.949 254 T CA -0.593 61.467 62.100 -0.067 0.000 1.101 254 T CB -0.323 68.508 68.868 -0.062 0.000 0.905 254 T HN 0.213 nan 8.240 nan 0.000 0.516 255 I N 4.650 125.215 120.570 -0.009 0.000 2.330 255 I HA 0.307 4.477 4.170 -0.000 0.000 0.289 255 I C 0.708 176.834 176.117 0.014 0.000 1.001 255 I CA -1.019 60.296 61.300 0.025 0.000 1.193 255 I CB 1.289 39.338 38.000 0.083 0.000 1.345 255 I HN 0.616 nan 8.210 nan 0.000 0.461 256 K N 4.860 125.262 120.400 0.003 0.000 2.154 256 K HA 0.578 4.898 4.320 -0.000 0.000 0.264 256 K C 0.118 176.719 176.600 0.000 0.000 1.008 256 K CA -0.612 55.672 56.287 -0.005 0.000 0.937 256 K CB 1.076 33.567 32.500 -0.015 0.000 1.002 256 K HN 0.621 nan 8.250 nan 0.000 0.469 257 A N 2.109 124.924 122.820 -0.009 0.000 2.466 257 A HA 0.071 4.391 4.320 -0.000 0.000 0.238 257 A C 0.063 177.640 177.584 -0.012 0.000 1.074 257 A CA -0.522 51.508 52.037 -0.013 0.000 0.774 257 A CB 0.041 19.023 19.000 -0.029 0.000 1.015 257 A HN 0.510 nan 8.150 nan 0.000 0.498 258 L N 1.623 122.840 121.223 -0.010 0.000 2.584 258 L HA 0.042 4.382 4.340 -0.000 0.000 0.272 258 L C 0.834 177.694 176.870 -0.016 0.000 1.195 258 L CA 0.727 55.561 54.840 -0.009 0.000 0.920 258 L CB -0.212 41.843 42.059 -0.006 0.000 1.173 258 L HN 0.904 nan 8.230 nan 0.000 0.489 259 Q N 2.912 122.703 119.800 -0.014 0.000 2.395 259 Q HA 0.301 4.641 4.340 -0.000 0.000 0.271 259 Q C 0.430 176.422 176.000 -0.014 0.000 1.026 259 Q CA 0.564 56.357 55.803 -0.016 0.000 0.900 259 Q CB 0.662 29.393 28.738 -0.012 0.000 1.266 259 Q HN 0.801 nan 8.270 nan 0.000 0.430 260 S N 2.934 118.624 115.700 -0.015 0.000 2.589 260 S HA 0.354 4.824 4.470 -0.000 0.000 0.306 260 S C 0.742 175.338 174.600 -0.006 0.000 1.221 260 S CA 0.299 58.492 58.200 -0.011 0.000 1.159 260 S CB -1.397 61.797 63.200 -0.010 0.000 0.990 260 S HN 0.890 nan 8.310 nan 0.000 0.514 261 I N 1.705 122.272 120.570 -0.005 0.000 3.245 261 I HA 0.335 4.505 4.170 -0.000 0.000 0.290 261 I C 1.368 177.484 176.117 -0.001 0.000 1.269 261 I CA 0.559 61.858 61.300 -0.002 0.000 1.383 261 I CB -1.166 36.834 38.000 0.000 0.000 1.337 261 I HN 1.033 nan 8.210 nan 0.000 0.599 262 N N 2.706 121.406 118.700 0.000 0.000 2.485 262 N HA 0.515 5.255 4.740 -0.000 0.000 0.199 262 N C 0.570 176.081 175.510 0.002 0.000 1.236 262 N CA 0.731 53.781 53.050 0.001 0.000 0.852 262 N CB -1.253 37.235 38.487 0.001 0.000 1.018 262 N HN 2.087 nan 8.380 nan 0.000 0.457 263 V N -0.569 119.347 119.914 0.002 0.000 3.061 263 V HA 0.473 4.593 4.120 -0.000 0.000 0.306 263 V C 1.248 177.344 176.094 0.003 0.000 1.118 263 V CA 0.052 62.354 62.300 0.003 0.000 1.231 263 V CB -0.950 30.874 31.823 0.003 0.000 0.956 263 V HN 0.856 nan 8.190 nan 0.000 0.499 264 K N 2.957 123.359 120.400 0.004 0.000 2.513 264 K HA 0.369 4.689 4.320 -0.000 0.000 0.275 264 K C 0.562 177.164 176.600 0.004 0.000 1.025 264 K CA 0.783 57.072 56.287 0.004 0.000 1.125 264 K CB -1.819 30.683 32.500 0.004 0.000 0.843 264 K HN 2.336 nan 8.250 nan 0.000 0.486 265 D N 0.718 121.120 120.400 0.004 0.000 2.819 265 D HA 0.463 5.103 4.640 -0.000 0.000 0.236 265 D C 1.009 177.312 176.300 0.005 0.000 1.181 265 D CA 0.643 54.646 54.000 0.004 0.000 0.855 265 D CB -0.958 39.845 40.800 0.005 0.000 1.146 265 D HN 1.555 nan 8.370 nan 0.000 0.540 266 L N 1.097 122.322 121.223 0.004 0.000 2.444 266 L HA 0.695 5.035 4.340 -0.000 0.000 0.251 266 L C 2.471 179.344 176.870 0.006 0.000 1.247 266 L CA 0.859 55.702 54.840 0.005 0.000 0.825 266 L CB -0.835 41.227 42.059 0.004 0.000 1.129 266 L HN 1.143 nan 8.230 nan 0.000 0.527 267 K N 0.041 120.445 120.400 0.006 0.000 2.323 267 K HA 0.599 4.919 4.320 -0.000 0.000 0.197 267 K C 0.645 177.250 176.600 0.009 0.000 1.043 267 K CA 1.138 57.429 56.287 0.007 0.000 0.997 267 K CB -0.007 32.497 32.500 0.006 0.000 0.807 267 K HN 0.891 nan 8.250 nan 0.000 0.497 268 I N 1.204 121.780 120.570 0.009 0.000 2.533 268 I HA 0.294 4.464 4.170 -0.000 0.000 0.290 268 I C -1.777 174.347 176.117 0.012 0.000 1.056 268 I CA -0.951 60.356 61.300 0.012 0.000 1.057 268 I CB 2.306 40.313 38.000 0.013 0.000 1.240 268 I HN 0.088 nan 8.210 nan 0.000 0.423 269 D N 8.872 129.282 120.400 0.017 0.000 2.443 269 D HA 0.135 4.775 4.640 -0.000 0.000 0.239 269 D C -1.458 174.846 176.300 0.007 0.000 1.136 269 D CA -0.997 53.012 54.000 0.014 0.000 0.879 269 D CB 0.796 41.612 40.800 0.027 0.000 1.195 269 D HN 0.357 nan 8.370 nan 0.000 0.443 270 P HA -0.059 nan 4.420 nan 0.000 0.221 270 P C -0.261 177.017 177.300 -0.036 0.000 1.150 270 P CA 0.706 63.794 63.100 -0.019 0.000 0.800 270 P CB 0.331 32.016 31.700 -0.025 0.000 0.787 271 S N -1.657 114.012 115.700 -0.051 0.000 2.611 271 S HA 0.331 4.801 4.470 -0.000 0.000 0.268 271 S C 0.355 174.914 174.600 -0.068 0.000 1.156 271 S CA -0.738 57.390 58.200 -0.119 0.000 0.817 271 S CB -0.169 62.869 63.200 -0.270 0.000 1.122 271 S HN -0.012 nan 8.310 nan 0.000 0.466 272 F N -0.062 119.891 119.950 0.004 0.000 2.699 272 F HA 0.444 4.970 4.527 -0.000 0.000 0.298 272 F C 1.029 176.830 175.800 0.003 0.000 1.154 272 F CA 0.203 58.205 58.000 0.003 0.000 1.457 272 F CB -0.509 38.493 39.000 0.003 0.000 1.106 272 F HN 0.405 nan 8.300 nan 0.000 0.585 273 L N 0.385 121.480 121.223 -0.215 0.000 2.640 273 L HA 0.149 4.489 4.340 -0.000 0.000 0.230 273 L C 0.826 177.663 176.870 -0.055 0.000 1.123 273 L CA 0.094 54.880 54.840 -0.091 0.000 0.900 273 L CB -0.473 41.473 42.059 -0.188 0.000 1.146 273 L HN 0.326 nan 8.230 nan 0.000 0.484 274 N N 1.583 120.248 118.700 -0.059 0.000 2.754 274 N HA -0.183 4.557 4.740 -0.000 0.000 0.248 274 N C -0.362 175.116 175.510 -0.053 0.000 1.093 274 N CA 0.657 53.684 53.050 -0.038 0.000 0.699 274 N CB -0.656 37.826 38.487 -0.007 0.000 1.016 274 N HN 0.475 nan 8.380 nan 0.000 0.552 275 I N -2.938 117.579 120.570 -0.088 0.000 3.067 275 I HA 0.634 4.804 4.170 -0.000 0.000 0.312 275 I C -0.111 175.959 176.117 -0.078 0.000 1.073 275 I CA -1.130 60.126 61.300 -0.074 0.000 1.016 275 I CB 1.509 39.462 38.000 -0.079 0.000 1.227 275 I HN -0.142 nan 8.210 nan 0.000 0.456 276 I N 3.044 123.581 120.570 -0.056 0.000 2.460 276 I HA 0.392 4.562 4.170 -0.000 0.000 0.277 276 I C -2.333 173.758 176.117 -0.042 0.000 1.057 276 I CA -1.702 59.569 61.300 -0.048 0.000 1.179 276 I CB 0.784 38.767 38.000 -0.028 0.000 1.329 276 I HN 0.349 nan 8.210 nan 0.000 0.478 277 P HA -0.015 nan 4.420 nan 0.000 0.265 277 P C -0.470 176.820 177.300 -0.017 0.000 1.187 277 P CA -0.024 63.053 63.100 -0.038 0.000 0.766 277 P CB 0.482 32.153 31.700 -0.048 0.000 0.820 278 D N 1.535 121.934 120.400 -0.003 0.000 2.399 278 D HA 0.012 4.652 4.640 -0.000 0.000 0.241 278 D C 0.389 176.696 176.300 0.012 0.000 1.133 278 D CA 0.342 54.348 54.000 0.009 0.000 0.890 278 D CB 0.407 41.221 40.800 0.022 0.000 1.201 278 D HN 0.486 nan 8.370 nan 0.000 0.432 279 D N 0.048 120.456 120.400 0.013 0.000 2.369 279 D HA -0.042 4.598 4.640 -0.000 0.000 0.241 279 D C 0.557 176.872 176.300 0.025 0.000 1.271 279 D CA -0.330 53.679 54.000 0.015 0.000 0.942 279 D CB 0.733 41.539 40.800 0.011 0.000 1.129 279 D HN 0.056 nan 8.370 nan 0.000 0.476 280 D N -0.790 119.626 120.400 0.028 0.000 2.123 280 D HA -0.084 4.556 4.640 -0.000 0.000 0.200 280 D C 1.734 178.059 176.300 0.043 0.000 0.976 280 D CA 0.634 54.656 54.000 0.037 0.000 0.831 280 D CB -0.058 40.763 40.800 0.035 0.000 0.974 280 D HN 0.440 nan 8.370 nan 0.000 0.469 281 L N 0.080 121.323 121.223 0.034 0.000 2.141 281 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 281 L C 1.874 178.773 176.870 0.047 0.000 1.094 281 L CA 1.189 56.049 54.840 0.033 0.000 0.763 281 L CB -0.291 41.778 42.059 0.016 0.000 0.908 281 L HN 0.127 nan 8.230 nan 0.000 0.437 282 T N -1.078 113.502 114.554 0.045 0.000 2.857 282 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 282 T C 1.829 176.579 174.700 0.084 0.000 1.048 282 T CA 0.879 63.015 62.100 0.060 0.000 1.139 282 T CB -0.046 68.848 68.868 0.043 0.000 0.874 282 T HN 0.253 nan 8.240 nan 0.000 0.455 283 K N 1.149 121.597 120.400 0.079 0.000 2.063 283 K HA -0.086 4.234 4.320 -0.000 0.000 0.208 283 K C 2.787 179.466 176.600 0.133 0.000 1.048 283 K CA 1.453 57.800 56.287 0.100 0.000 0.928 283 K CB -0.219 32.329 32.500 0.080 0.000 0.713 283 K HN 0.177 nan 8.250 nan 0.000 0.442 284 S N 0.561 116.331 115.700 0.117 0.000 2.353 284 S HA -0.129 4.340 4.470 -0.000 0.000 0.222 284 S C 2.070 176.799 174.600 0.216 0.000 1.035 284 S CA 1.299 59.584 58.200 0.142 0.000 1.025 284 S CB -0.213 63.041 63.200 0.090 0.000 0.902 284 S HN 0.058 nan 8.310 nan 0.000 0.440 285 V N 1.762 121.791 119.914 0.192 0.000 2.343 285 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 285 V C 2.466 178.777 176.094 0.362 0.000 1.051 285 V CA 1.731 64.198 62.300 0.279 0.000 1.036 285 V CB -0.773 31.177 31.823 0.211 0.000 0.654 285 V HN 0.473 nan 8.190 nan 0.000 0.451 286 Q N -0.493 119.470 119.800 0.273 0.000 2.096 286 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 286 Q C 2.088 178.354 176.000 0.444 0.000 0.982 286 Q CA 1.959 57.959 55.803 0.328 0.000 0.850 286 Q CB -0.221 28.669 28.738 0.253 0.000 0.901 286 Q HN 0.629 nan 8.270 nan 0.000 0.422 287 D N -0.608 120.001 120.400 0.348 0.000 2.117 287 D HA -0.156 4.484 4.640 -0.000 0.000 0.198 287 D C 1.347 177.884 176.300 0.394 0.000 0.982 287 D CA 0.759 54.962 54.000 0.339 0.000 0.828 287 D CB -0.358 40.596 40.800 0.256 0.000 0.967 287 D HN 0.359 nan 8.370 nan 0.000 0.464 288 W N 1.469 122.888 121.300 0.199 0.000 2.381 288 W HA -0.162 4.498 4.660 -0.000 0.000 0.301 288 W C 1.985 178.605 176.519 0.169 0.000 1.205 288 W CA 1.023 58.465 57.345 0.161 0.000 1.285 288 W CB -0.302 29.232 29.460 0.123 0.000 1.133 288 W HN -0.251 nan 8.180 nan 0.000 0.521 289 V N 0.483 120.546 119.914 0.250 0.000 2.358 289 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 289 V C 1.988 178.108 176.094 0.044 0.000 1.047 289 V CA 2.182 64.491 62.300 0.016 0.000 1.035 289 V CB -1.380 30.598 31.823 0.260 0.000 0.658 289 V HN 0.371 nan 8.190 nan 0.000 0.452 290 Y N 1.456 121.861 120.300 0.174 0.000 2.181 290 Y HA -0.194 4.356 4.550 -0.000 0.000 0.288 290 Y C 2.357 178.309 175.900 0.087 0.000 1.146 290 Y CA 1.647 59.847 58.100 0.167 0.000 1.164 290 Y CB -0.514 38.012 38.460 0.109 0.000 0.982 290 Y HN 0.142 nan 8.280 nan 0.000 0.515 291 A N -0.482 122.341 122.820 0.004 0.000 1.877 291 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 291 A C 2.211 179.615 177.584 -0.300 0.000 1.186 291 A CA 2.334 54.290 52.037 -0.135 0.000 0.620 291 A CB -1.363 17.648 19.000 0.019 0.000 0.822 291 A HN 0.513 nan 8.150 nan 0.000 0.443 292 T N 0.236 114.539 114.554 -0.419 0.000 2.821 292 T HA -0.035 4.315 4.350 -0.000 0.000 0.267 292 T C 1.773 176.211 174.700 -0.437 0.000 1.046 292 T CA 1.386 63.196 62.100 -0.483 0.000 1.139 292 T CB -0.348 68.034 68.868 -0.810 0.000 0.871 292 T HN 0.419 nan 8.240 nan 0.000 0.454 293 I N -0.177 120.098 120.570 -0.492 0.000 2.233 293 I HA -0.120 4.050 4.170 -0.000 0.000 0.243 293 I C 2.248 178.045 176.117 -0.534 0.000 1.093 293 I CA 1.167 62.090 61.300 -0.630 0.000 1.380 293 I CB -0.348 37.012 38.000 -1.066 0.000 1.067 293 I HN 0.168 nan 8.210 nan 0.000 0.413 294 Y N 1.801 121.734 120.300 -0.612 0.000 2.483 294 Y HA -0.203 4.347 4.550 0.000 0.000 0.291 294 Y C 2.655 178.324 175.900 -0.385 0.000 1.143 294 Y CA 1.042 58.871 58.100 -0.451 0.000 1.289 294 Y CB -0.389 37.659 38.460 -0.687 0.000 0.983 294 Y HN 0.229 nan 8.280 nan 0.000 0.556 295 S N -1.343 114.132 115.700 -0.375 0.000 2.548 295 S HA 0.207 4.677 4.470 -0.000 0.000 0.215 295 S C 0.483 174.908 174.600 -0.291 0.000 0.976 295 S CA -0.283 57.687 58.200 -0.383 0.000 0.908 295 S CB -0.475 62.536 63.200 -0.315 0.000 0.781 295 S HN 0.186 nan 8.310 nan 0.000 0.519 296 I N 2.182 122.589 120.570 -0.271 0.000 2.428 296 I HA 0.488 4.658 4.170 -0.000 0.000 0.296 296 I C 0.598 176.608 176.117 -0.178 0.000 0.985 296 I CA -0.961 60.218 61.300 -0.203 0.000 1.260 296 I CB 1.503 39.382 38.000 -0.203 0.000 1.389 296 I HN 0.203 nan 8.210 nan 0.000 0.484 297 A N 8.035 130.780 122.820 -0.125 0.000 2.545 297 A HA 0.183 4.503 4.320 -0.000 0.000 0.253 297 A C -1.521 176.015 177.584 -0.081 0.000 1.074 297 A CA -0.894 51.088 52.037 -0.091 0.000 0.760 297 A CB -0.421 18.547 19.000 -0.053 0.000 1.005 297 A HN 0.575 nan 8.150 nan 0.000 0.506 298 P HA -0.286 nan 4.420 nan 0.000 0.220 298 P C 1.280 178.537 177.300 -0.071 0.000 1.155 298 P CA 1.926 64.984 63.100 -0.071 0.000 0.880 298 P CB 0.066 31.750 31.700 -0.026 0.000 0.790 299 E N -0.063 120.115 120.200 -0.036 0.000 2.338 299 E HA -0.118 4.232 4.350 -0.000 0.000 0.197 299 E C 1.697 178.280 176.600 -0.029 0.000 1.007 299 E CA 0.894 57.277 56.400 -0.028 0.000 0.849 299 E CB -0.990 28.724 29.700 0.023 0.000 0.774 299 E HN 0.330 nan 8.360 nan 0.000 0.506 300 L N -0.046 121.171 121.223 -0.010 0.000 2.585 300 L HA 0.216 4.556 4.340 -0.000 0.000 0.226 300 L C 2.470 179.315 176.870 -0.042 0.000 1.113 300 L CA -0.048 54.855 54.840 0.105 0.000 0.876 300 L CB 0.006 42.121 42.059 0.093 0.000 1.072 300 L HN -0.037 nan 8.230 nan 0.000 0.468 301 R N 0.127 120.523 120.500 -0.173 0.000 2.148 301 R HA -0.084 4.256 4.340 -0.000 0.000 0.223 301 R C 2.329 178.471 176.300 -0.264 0.000 1.088 301 R CA 1.414 57.384 56.100 -0.216 0.000 0.985 301 R CB -0.161 29.991 30.300 -0.247 0.000 0.880 301 R HN 0.334 nan 8.270 nan 0.000 0.451 302 S N -0.307 115.136 115.700 -0.429 0.000 2.607 302 S HA 0.005 4.475 4.470 -0.000 0.000 0.224 302 S C 1.089 175.425 174.600 -0.440 0.000 0.969 302 S CA 0.358 58.292 58.200 -0.444 0.000 0.927 302 S CB -0.220 62.698 63.200 -0.471 0.000 0.772 302 S HN 0.262 nan 8.310 nan 0.000 0.533 303 F N 0.904 120.821 119.950 -0.055 0.000 2.664 303 F HA 0.483 5.010 4.527 -0.000 0.000 0.303 303 F C 0.593 176.362 175.800 -0.052 0.000 1.092 303 F CA -0.907 57.065 58.000 -0.047 0.000 1.305 303 F CB 0.097 39.067 39.000 -0.050 0.000 1.054 303 F HN 0.126 nan 8.300 nan 0.000 0.565 304 I N 2.183 122.778 120.570 0.043 0.000 2.533 304 I HA -0.001 4.169 4.170 -0.000 0.000 0.284 304 I C 0.002 176.121 176.117 0.005 0.000 1.109 304 I CA 0.123 61.417 61.300 -0.010 0.000 1.412 304 I CB 0.587 38.528 38.000 -0.099 0.000 1.396 304 I HN 0.169 nan 8.210 nan 0.000 0.543 305 E N 7.256 127.470 120.200 0.022 0.000 2.191 305 E HA 0.518 4.868 4.350 -0.000 0.000 0.263 305 E C -1.257 175.363 176.600 0.033 0.000 0.881 305 E CA -0.884 55.536 56.400 0.034 0.000 0.757 305 E CB 1.877 31.615 29.700 0.062 0.000 1.147 305 E HN 0.337 nan 8.360 nan 0.000 0.414 306 L N 3.014 124.239 121.223 0.003 0.000 2.294 306 L HA 0.501 4.841 4.340 -0.000 0.000 0.283 306 L C -1.110 175.783 176.870 0.039 0.000 1.015 306 L CA -0.178 54.660 54.840 -0.004 0.000 0.831 306 L CB 0.666 42.643 42.059 -0.137 0.000 1.217 306 L HN 0.687 nan 8.230 nan 0.000 0.420 307 E N 4.968 125.268 120.200 0.167 0.000 2.317 307 E HA 0.392 4.742 4.350 -0.000 0.000 0.270 307 E C -1.358 175.429 176.600 0.312 0.000 0.885 307 E CA -0.820 55.729 56.400 0.249 0.000 0.760 307 E CB 3.066 32.871 29.700 0.176 0.000 1.227 307 E HN 0.600 nan 8.360 nan 0.000 0.434 308 M N 2.542 122.327 119.600 0.308 0.000 2.167 308 M HA 0.357 4.837 4.480 -0.000 0.000 0.333 308 M C -1.461 174.817 176.300 -0.037 0.000 1.030 308 M CA -0.345 54.992 55.300 0.062 0.000 0.963 308 M CB 0.665 33.206 32.600 -0.098 0.000 1.589 308 M HN 0.263 nan 8.290 nan 0.000 0.431 309 K N 4.172 124.499 120.400 -0.122 0.000 2.270 309 K HA 0.529 4.849 4.320 -0.000 0.000 0.255 309 K C -1.520 174.951 176.600 -0.216 0.000 0.936 309 K CA -0.538 55.724 56.287 -0.041 0.000 0.809 309 K CB 2.053 34.568 32.500 0.024 0.000 1.131 309 K HN 0.477 nan 8.250 nan 0.000 0.427 310 F N 0.753 120.688 119.950 -0.025 0.000 2.384 310 F HA 0.555 5.082 4.527 0.000 0.000 0.338 310 F C 1.214 176.970 175.800 -0.073 0.000 1.103 310 F CA 0.431 58.396 58.000 -0.058 0.000 1.157 310 F CB 1.587 40.507 39.000 -0.133 0.000 1.167 310 F HN 0.732 nan 8.300 nan 0.000 0.529 311 G N 0.640 109.526 108.800 0.143 0.000 2.392 311 G HA2 0.423 4.383 3.960 -0.000 0.000 0.260 311 G HA3 0.423 4.383 3.960 -0.000 0.000 0.260 311 G C -2.200 172.842 174.900 0.237 0.000 1.226 311 G CA -0.663 44.529 45.100 0.153 0.000 0.913 311 G HN 0.486 nan 8.290 nan 0.000 0.483 312 V N 0.800 120.801 119.914 0.145 0.000 2.656 312 V HA 0.524 4.644 4.120 -0.000 0.000 0.307 312 V C -0.051 176.025 176.094 -0.030 0.000 1.051 312 V CA -0.591 61.754 62.300 0.074 0.000 0.893 312 V CB 1.648 33.512 31.823 0.068 0.000 0.999 312 V HN 0.621 nan 8.190 nan 0.000 0.426 313 I N 5.475 126.001 120.570 -0.072 0.000 2.416 313 I HA 0.293 4.462 4.170 -0.000 0.000 0.288 313 I C -0.481 175.494 176.117 -0.237 0.000 1.051 313 I CA 0.078 61.278 61.300 -0.167 0.000 1.375 313 I CB 0.585 38.454 38.000 -0.219 0.000 1.407 313 I HN 0.293 nan 8.210 nan 0.000 0.516 314 I N 5.444 125.804 120.570 -0.351 0.000 2.530 314 I HA 0.284 4.454 4.170 -0.000 0.000 0.297 314 I C -0.069 175.876 176.117 -0.286 0.000 1.011 314 I CA -0.600 60.496 61.300 -0.340 0.000 1.107 314 I CB 1.676 39.395 38.000 -0.468 0.000 1.285 314 I HN 0.589 nan 8.210 nan 0.000 0.436 315 D N 4.452 124.793 120.400 -0.097 0.000 2.466 315 D HA 0.317 4.957 4.640 -0.000 0.000 0.262 315 D C 0.827 177.185 176.300 0.096 0.000 1.177 315 D CA -0.442 53.576 54.000 0.029 0.000 1.035 315 D CB 1.357 42.193 40.800 0.060 0.000 1.105 315 D HN 0.477 nan 8.370 nan 0.000 0.551 316 A N 0.079 122.971 122.820 0.120 0.000 1.883 316 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 316 A C 1.173 178.806 177.584 0.082 0.000 1.186 316 A CA 1.238 53.345 52.037 0.117 0.000 0.624 316 A CB -0.280 18.765 19.000 0.076 0.000 0.822 316 A HN 0.402 nan 8.150 nan 0.000 0.444 317 K N 0.019 120.452 120.400 0.055 0.000 2.530 317 K HA 0.495 4.815 4.320 -0.000 0.000 0.230 317 K C -0.671 175.946 176.600 0.028 0.000 1.002 317 K CA 0.530 56.840 56.287 0.038 0.000 1.014 317 K CB 0.468 32.984 32.500 0.026 0.000 1.286 317 K HN 0.623 nan 8.250 nan 0.000 0.480 318 G N 3.026 111.844 108.800 0.030 0.000 2.301 318 G HA2 0.009 3.969 3.960 -0.000 0.000 0.290 318 G HA3 0.009 3.969 3.960 -0.000 0.000 0.290 318 G C -2.734 172.179 174.900 0.022 0.000 1.669 318 G CA -0.813 44.297 45.100 0.017 0.000 0.945 318 G HN 0.134 nan 8.290 nan 0.000 0.710 319 P HA 0.150 nan 4.420 nan 0.000 0.236 319 P C 0.023 177.323 177.300 -0.001 0.000 1.177 319 P CA 0.573 63.686 63.100 0.021 0.000 0.773 319 P CB 0.373 32.084 31.700 0.018 0.000 0.878 320 D N 0.291 120.682 120.400 -0.016 0.000 2.294 320 D HA 0.121 4.761 4.640 -0.000 0.000 0.250 320 D C 0.269 176.533 176.300 -0.059 0.000 1.058 320 D CA -0.601 53.380 54.000 -0.032 0.000 0.950 320 D CB 1.348 42.131 40.800 -0.027 0.000 1.158 320 D HN -0.103 nan 8.370 nan 0.000 0.453 321 R N 1.072 121.534 120.500 -0.064 0.000 2.537 321 R HA 0.024 4.364 4.340 -0.000 0.000 0.281 321 R C 0.256 176.481 176.300 -0.126 0.000 0.988 321 R CA -0.378 55.670 56.100 -0.087 0.000 1.077 321 R CB 0.237 30.505 30.300 -0.054 0.000 0.932 321 R HN 0.294 nan 8.270 nan 0.000 0.409 322 V N 2.019 121.791 119.914 -0.235 0.000 3.209 322 V HA 0.002 4.122 4.120 -0.000 0.000 0.305 322 V C 0.394 176.277 176.094 -0.352 0.000 1.127 322 V CA 0.243 62.332 62.300 -0.351 0.000 1.235 322 V CB 0.660 32.064 31.823 -0.698 0.000 0.987 322 V HN 1.037 nan 8.190 nan 0.000 0.499 323 N N 2.503 121.029 118.700 -0.290 0.000 2.651 323 N HA 0.284 5.024 4.740 -0.000 0.000 0.277 323 N C -2.343 173.083 175.510 -0.140 0.000 1.787 323 N CA -0.861 52.085 53.050 -0.174 0.000 0.818 323 N CB 0.993 39.447 38.487 -0.055 0.000 1.316 323 N HN 0.852 nan 8.380 nan 0.000 0.503 324 P HA 0.157 nan 4.420 nan 0.000 0.270 324 P C -2.534 174.772 177.300 0.010 0.000 1.227 324 P CA -0.525 62.538 63.100 -0.062 0.000 0.788 324 P CB 0.341 32.033 31.700 -0.015 0.000 0.926 325 P HA 0.058 nan 4.420 nan 0.000 0.228 325 P C -0.048 177.297 177.300 0.075 0.000 1.748 325 P CA 0.065 63.195 63.100 0.050 0.000 0.909 325 P CB -0.356 31.364 31.700 0.033 0.000 1.882 326 V N -3.578 116.409 119.914 0.122 0.000 3.074 326 V HA 0.718 4.838 4.120 -0.000 0.000 0.314 326 V C 0.405 176.585 176.094 0.143 0.000 1.117 326 V CA -0.798 61.586 62.300 0.140 0.000 1.014 326 V CB 1.931 33.859 31.823 0.175 0.000 1.057 326 V HN -0.105 nan 8.190 nan 0.000 0.438 327 S N 0.679 116.429 115.700 0.082 0.000 3.053 327 S HA 0.439 4.909 4.470 -0.000 0.000 0.255 327 S C 0.152 174.749 174.600 -0.006 0.000 0.976 327 S CA 0.280 58.500 58.200 0.034 0.000 1.159 327 S CB 0.044 63.256 63.200 0.020 0.000 1.110 327 S HN 1.396 nan 8.310 nan 0.000 0.633 328 S N 0.513 116.213 115.700 -0.000 0.000 2.685 328 S HA 0.575 5.045 4.470 -0.000 0.000 0.282 328 S C -1.002 173.572 174.600 -0.042 0.000 1.159 328 S CA -0.807 57.374 58.200 -0.031 0.000 0.833 328 S CB 1.346 64.540 63.200 -0.010 0.000 1.151 328 S HN 0.225 nan 8.310 nan 0.000 0.485 329 Q N 0.038 119.803 119.800 -0.058 0.000 2.337 329 Q HA 0.484 4.824 4.340 -0.000 0.000 0.270 329 Q C -0.539 175.465 176.000 0.006 0.000 1.002 329 Q CA -0.220 55.545 55.803 -0.063 0.000 0.888 329 Q CB 0.113 28.807 28.738 -0.073 0.000 1.222 329 Q HN 0.934 nan 8.270 nan 0.000 0.400 330 C N -0.177 119.155 119.300 0.054 0.000 3.321 330 C HA 0.531 4.991 4.460 -0.000 0.000 0.329 330 C C -0.477 174.580 174.990 0.112 0.000 1.394 330 C CA -1.230 57.839 59.018 0.085 0.000 1.291 330 C CB 0.155 27.964 27.740 0.116 0.000 1.606 330 C HN 0.587 nan 8.230 nan 0.000 0.463 331 V N 1.692 121.650 119.914 0.073 0.000 2.521 331 V HA 0.268 4.388 4.120 -0.000 0.000 0.286 331 V C -0.261 175.902 176.094 0.114 0.000 1.034 331 V CA 0.619 62.948 62.300 0.048 0.000 1.045 331 V CB 0.516 32.328 31.823 -0.018 0.000 0.974 331 V HN 0.709 nan 8.190 nan 0.000 0.480 332 F N 5.377 125.317 119.950 -0.017 0.000 2.388 332 F HA 0.525 5.052 4.527 0.000 0.000 0.358 332 F C 0.571 176.344 175.800 -0.044 0.000 1.122 332 F CA -0.575 57.412 58.000 -0.021 0.000 1.056 332 F CB 1.556 40.546 39.000 -0.017 0.000 1.155 332 F HN 0.491 nan 8.300 nan 0.000 0.461 333 T N 2.077 116.249 114.554 -0.637 0.000 3.390 333 T HA 0.347 4.697 4.350 -0.000 0.000 0.351 333 T C -0.658 173.706 174.700 -0.560 0.000 1.759 333 T CA -0.567 61.283 62.100 -0.415 0.000 1.561 333 T CB 0.114 68.851 68.868 -0.218 0.000 1.011 333 T HN 0.708 nan 8.240 nan 0.000 0.689 334 E N 2.422 122.246 120.200 -0.627 0.000 2.191 334 E HA 0.474 4.824 4.350 -0.000 0.000 0.263 334 E C -0.349 176.166 176.600 -0.142 0.000 0.881 334 E CA -1.073 55.082 56.400 -0.409 0.000 0.757 334 E CB 1.238 30.671 29.700 -0.445 0.000 1.147 334 E HN 0.490 nan 8.360 nan 0.000 0.414 335 L N 4.871 126.040 121.223 -0.090 0.000 2.605 335 L HA -0.103 4.237 4.340 -0.000 0.000 0.296 335 L C -0.062 176.818 176.870 0.017 0.000 1.255 335 L CA 1.314 56.137 54.840 -0.028 0.000 0.879 335 L CB 0.075 42.121 42.059 -0.021 0.000 1.124 335 L HN 0.804 nan 8.230 nan 0.000 0.507 336 D N 1.172 121.597 120.400 0.042 0.000 3.070 336 D HA -0.235 4.405 4.640 -0.000 0.000 0.220 336 D C 0.286 176.682 176.300 0.160 0.000 1.176 336 D CA 1.225 55.276 54.000 0.085 0.000 0.924 336 D CB -1.459 39.382 40.800 0.068 0.000 1.124 336 D HN 0.859 nan 8.370 nan 0.000 0.411 337 A N 0.876 123.783 122.820 0.146 0.000 2.371 337 A HA 0.499 4.819 4.320 -0.000 0.000 0.257 337 A C 0.551 178.241 177.584 0.176 0.000 1.089 337 A CA -0.028 52.115 52.037 0.176 0.000 0.794 337 A CB 0.570 19.754 19.000 0.306 0.000 1.029 337 A HN 0.409 nan 8.150 nan 0.000 0.488 338 H N -0.025 119.079 119.070 0.058 0.000 2.980 338 H HA 0.695 5.251 4.556 0.000 0.000 0.367 338 H C -1.969 173.370 175.328 0.018 0.000 1.206 338 H CA -1.127 54.937 56.048 0.027 0.000 1.126 338 H CB 1.270 31.037 29.762 0.008 0.000 1.838 338 H HN 0.641 nan 8.280 nan 0.000 0.552 339 L N 1.335 122.591 121.223 0.054 0.000 2.381 339 L HA 0.441 4.781 4.340 -0.000 0.000 0.274 339 L C -0.874 176.042 176.870 0.077 0.000 0.988 339 L CA -0.345 54.504 54.840 0.014 0.000 0.824 339 L CB 2.029 44.086 42.059 -0.004 0.000 1.263 339 L HN 0.750 nan 8.230 nan 0.000 0.410 340 T N 5.592 120.198 114.554 0.087 0.000 2.756 340 T HA 0.402 4.752 4.350 -0.000 0.000 0.290 340 T C -2.555 172.173 174.700 0.046 0.000 0.985 340 T CA -1.079 61.063 62.100 0.070 0.000 0.955 340 T CB 1.203 70.119 68.868 0.080 0.000 0.930 340 T HN 0.377 nan 8.240 nan 0.000 0.451 341 P HA 0.136 nan 4.420 nan 0.000 0.262 341 P C -0.272 177.042 177.300 0.024 0.000 1.199 341 P CA 0.178 63.299 63.100 0.036 0.000 0.763 341 P CB 0.221 31.946 31.700 0.041 0.000 0.790 342 N N 2.894 121.601 118.700 0.010 0.000 3.126 342 N HA 0.289 5.028 4.740 -0.000 0.000 0.233 342 N C -2.030 173.435 175.510 -0.075 0.000 1.069 342 N CA -0.433 52.615 53.050 -0.003 0.000 1.071 342 N CB 0.814 39.315 38.487 0.023 0.000 1.683 342 N HN 0.021 nan 8.380 nan 0.000 0.586 343 I N 1.975 122.480 120.570 -0.107 0.000 2.769 343 I HA 0.230 4.400 4.170 -0.000 0.000 0.298 343 I C -0.457 175.640 176.117 -0.033 0.000 1.128 343 I CA -0.483 60.635 61.300 -0.303 0.000 1.031 343 I CB 1.741 39.514 38.000 -0.378 0.000 1.235 343 I HN 0.577 nan 8.210 nan 0.000 0.423 344 D N 3.694 124.152 120.400 0.097 0.000 2.525 344 D HA 0.183 4.823 4.640 -0.000 0.000 0.235 344 D C 1.152 177.393 176.300 -0.097 0.000 1.137 344 D CA 0.858 54.885 54.000 0.045 0.000 0.868 344 D CB 1.179 42.041 40.800 0.103 0.000 1.180 344 D HN 0.648 nan 8.370 nan 0.000 0.465 345 A N 3.265 125.931 122.820 -0.257 0.000 1.917 345 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 345 A C 2.242 179.697 177.584 -0.215 0.000 1.182 345 A CA 2.041 53.747 52.037 -0.553 0.000 0.633 345 A CB -0.995 17.736 19.000 -0.448 0.000 0.819 345 A HN 0.599 nan 8.150 nan 0.000 0.448 346 S N -0.597 115.044 115.700 -0.097 0.000 2.368 346 S HA -0.080 4.390 4.470 -0.000 0.000 0.224 346 S C 1.941 176.537 174.600 -0.007 0.000 1.029 346 S CA 1.360 59.538 58.200 -0.035 0.000 0.988 346 S CB -0.505 62.676 63.200 -0.032 0.000 0.838 346 S HN 0.491 nan 8.310 nan 0.000 0.462 347 L N -0.001 121.224 121.223 0.003 0.000 2.046 347 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 347 L C 2.326 179.209 176.870 0.021 0.000 1.077 347 L CA 1.725 56.571 54.840 0.010 0.000 0.747 347 L CB -0.679 41.411 42.059 0.051 0.000 0.896 347 L HN 0.400 nan 8.230 nan 0.000 0.432 348 F N 1.569 121.441 119.950 -0.130 0.000 2.134 348 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 348 F C 2.708 178.468 175.800 -0.066 0.000 1.097 348 F CA 1.875 59.809 58.000 -0.110 0.000 1.264 348 F CB -0.154 38.755 39.000 -0.151 0.000 1.001 348 F HN -0.018 nan 8.300 nan 0.000 0.479 349 K N 0.670 121.143 120.400 0.122 0.000 2.103 349 K HA -0.168 4.152 4.320 -0.000 0.000 0.204 349 K C 1.561 178.131 176.600 -0.051 0.000 1.052 349 K CA 1.865 58.163 56.287 0.019 0.000 0.945 349 K CB -0.638 31.912 32.500 0.083 0.000 0.722 349 K HN 0.426 nan 8.250 nan 0.000 0.443 350 E N 0.981 121.156 120.200 -0.041 0.000 2.150 350 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 350 E C 2.057 178.618 176.600 -0.065 0.000 0.985 350 E CA 0.803 57.175 56.400 -0.046 0.000 0.814 350 E CB -0.168 29.507 29.700 -0.042 0.000 0.752 350 E HN 0.209 nan 8.360 nan 0.000 0.466 351 L N 1.067 122.221 121.223 -0.115 0.000 2.109 351 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 351 L C 2.026 178.808 176.870 -0.146 0.000 1.086 351 L CA 1.574 56.344 54.840 -0.117 0.000 0.760 351 L CB -0.261 41.684 42.059 -0.190 0.000 0.910 351 L HN -0.104 nan 8.230 nan 0.000 0.437 352 S N -0.271 115.280 115.700 -0.249 0.000 2.368 352 S HA -0.179 4.291 4.470 -0.000 0.000 0.225 352 S C 1.926 176.443 174.600 -0.139 0.000 1.030 352 S CA 1.324 59.386 58.200 -0.230 0.000 0.999 352 S CB -0.351 62.700 63.200 -0.248 0.000 0.844 352 S HN 0.453 nan 8.310 nan 0.000 0.459 353 K N 0.250 120.596 120.400 -0.091 0.000 2.026 353 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 353 K C 2.070 178.627 176.600 -0.071 0.000 1.048 353 K CA 1.529 57.779 56.287 -0.061 0.000 0.929 353 K CB -0.432 32.053 32.500 -0.025 0.000 0.713 353 K HN 0.477 nan 8.250 nan 0.000 0.439 354 Y N 1.905 122.103 120.300 -0.169 0.000 2.070 354 Y HA -0.230 4.320 4.550 -0.000 0.000 0.280 354 Y C 1.984 177.731 175.900 -0.256 0.000 1.148 354 Y CA 1.507 59.500 58.100 -0.179 0.000 1.125 354 Y CB -0.486 37.877 38.460 -0.162 0.000 0.975 354 Y HN -0.065 nan 8.280 nan 0.000 0.492 355 I N 0.208 120.496 120.570 -0.470 0.000 2.264 355 I HA -0.307 3.863 4.170 -0.000 0.000 0.248 355 I C 2.734 178.358 176.117 -0.822 0.000 1.111 355 I CA 1.704 62.526 61.300 -0.798 0.000 1.382 355 I CB -0.461 37.036 38.000 -0.839 0.000 1.060 355 I HN 0.177 nan 8.210 nan 0.000 0.418 356 R N 0.952 121.153 120.500 -0.499 0.000 2.081 356 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 356 R C 2.339 178.482 176.300 -0.262 0.000 1.131 356 R CA 1.622 57.585 56.100 -0.230 0.000 0.960 356 R CB -0.510 29.759 30.300 -0.051 0.000 0.856 356 R HN 0.425 nan 8.270 nan 0.000 0.436 357 G N 1.138 109.767 108.800 -0.285 0.000 2.404 357 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.215 357 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.215 357 G C 1.361 176.066 174.900 -0.325 0.000 1.174 357 G CA 0.578 45.533 45.100 -0.241 0.000 0.780 357 G HN 0.171 nan 8.290 nan 0.000 0.537 358 I N 2.411 122.669 120.570 -0.520 0.000 2.208 358 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 358 I C 3.104 178.882 176.117 -0.566 0.000 1.097 358 I CA 1.892 62.877 61.300 -0.526 0.000 1.363 358 I CB -1.275 36.299 38.000 -0.710 0.000 1.051 358 I HN 0.381 nan 8.210 nan 0.000 0.413 359 S N 0.411 115.625 115.700 -0.809 0.000 2.474 359 S HA -0.148 4.322 4.470 -0.000 0.000 0.235 359 S C 1.506 175.952 174.600 -0.256 0.000 0.997 359 S CA 1.009 58.745 58.200 -0.773 0.000 0.949 359 S CB -0.373 62.474 63.200 -0.587 0.000 0.766 359 S HN 0.569 nan 8.310 nan 0.000 0.517 360 E N 0.436 120.524 120.200 -0.187 0.000 2.481 360 E HA 0.277 4.627 4.350 -0.000 0.000 0.198 360 E C -0.491 176.078 176.600 -0.052 0.000 1.027 360 E CA -0.254 56.097 56.400 -0.082 0.000 0.900 360 E CB 0.840 30.500 29.700 -0.066 0.000 0.993 360 E HN 0.276 nan 8.360 nan 0.000 0.482 361 V N 2.650 122.526 119.914 -0.063 0.000 2.599 361 V HA -0.117 4.003 4.120 -0.000 0.000 0.300 361 V C 1.757 177.856 176.094 0.008 0.000 1.034 361 V CA 1.128 63.413 62.300 -0.025 0.000 1.115 361 V CB 1.076 32.880 31.823 -0.032 0.000 0.934 361 V HN 0.435 nan 8.190 nan 0.000 0.485 362 T N 1.366 115.926 114.554 0.010 0.000 2.915 362 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 362 T C 1.419 176.139 174.700 0.032 0.000 1.071 362 T CA 1.247 63.359 62.100 0.019 0.000 1.132 362 T CB -0.254 68.622 68.868 0.013 0.000 0.878 362 T HN 0.872 nan 8.240 nan 0.000 0.479 363 E N 2.582 122.803 120.200 0.034 0.000 2.478 363 E HA -0.117 4.233 4.350 -0.000 0.000 0.198 363 E C 1.223 177.864 176.600 0.069 0.000 1.046 363 E CA 0.993 57.419 56.400 0.043 0.000 0.870 363 E CB -0.321 29.400 29.700 0.036 0.000 0.818 363 E HN 0.758 nan 8.360 nan 0.000 0.527 364 N N -0.725 118.034 118.700 0.098 0.000 2.299 364 N HA 0.007 4.747 4.740 -0.000 0.000 0.246 364 N C 0.650 176.290 175.510 0.217 0.000 1.254 364 N CA -0.059 53.095 53.050 0.174 0.000 0.879 364 N CB 0.407 39.051 38.487 0.262 0.000 1.214 364 N HN -0.036 nan 8.380 nan 0.000 0.510 365 T N -1.324 113.306 114.554 0.127 0.000 3.055 365 T HA 0.112 4.462 4.350 -0.000 0.000 0.265 365 T C 1.372 176.146 174.700 0.122 0.000 1.111 365 T CA 1.297 63.473 62.100 0.127 0.000 1.118 365 T CB -0.424 68.483 68.868 0.065 0.000 0.909 365 T HN 0.519 nan 8.240 nan 0.000 0.501 366 G N -0.051 108.798 108.800 0.081 0.000 3.042 366 G HA2 0.086 4.046 3.960 -0.000 0.000 0.212 366 G HA3 0.086 4.046 3.960 -0.000 0.000 0.212 366 G C 1.498 176.402 174.900 0.007 0.000 1.166 366 G CA -0.030 45.096 45.100 0.043 0.000 0.767 366 G HN 0.368 nan 8.290 nan 0.000 0.546 367 K N -0.396 120.011 120.400 0.012 0.000 2.243 367 K HA 0.233 4.553 4.320 -0.000 0.000 0.201 367 K C -0.205 176.258 176.600 -0.229 0.000 1.051 367 K CA 0.262 56.431 56.287 -0.197 0.000 0.970 367 K CB 0.024 32.366 32.500 -0.264 0.000 0.755 367 K HN 0.288 nan 8.250 nan 0.000 0.465 368 F N -0.091 119.874 119.950 0.025 0.000 2.458 368 F HA 0.346 4.873 4.527 -0.000 0.000 0.330 368 F C 0.264 176.101 175.800 0.061 0.000 1.082 368 F CA -1.136 56.919 58.000 0.091 0.000 0.995 368 F CB 1.772 40.878 39.000 0.177 0.000 1.170 368 F HN -0.246 nan 8.300 nan 0.000 0.478 369 S N 2.243 118.098 115.700 0.259 0.000 2.521 369 S HA 0.784 5.254 4.470 -0.000 0.000 0.295 369 S C -0.997 173.663 174.600 0.100 0.000 1.098 369 S CA -0.807 57.475 58.200 0.138 0.000 0.999 369 S CB 1.138 64.382 63.200 0.073 0.000 1.034 369 S HN 0.487 nan 8.310 nan 0.000 0.483 370 I N 2.964 123.533 120.570 -0.003 0.000 2.331 370 I HA 0.432 4.602 4.170 -0.000 0.000 0.292 370 I C -0.556 175.477 176.117 -0.140 0.000 0.998 370 I CA -0.662 60.529 61.300 -0.183 0.000 1.267 370 I CB 0.964 38.811 38.000 -0.255 0.000 1.386 370 I HN 0.551 nan 8.210 nan 0.000 0.476 371 I N 6.282 126.758 120.570 -0.156 0.000 2.410 371 I HA 0.279 4.449 4.170 -0.000 0.000 0.286 371 I C -0.172 175.887 176.117 -0.096 0.000 1.009 371 I CA -0.500 60.749 61.300 -0.084 0.000 1.111 371 I CB 1.476 39.452 38.000 -0.039 0.000 1.262 371 I HN 0.595 nan 8.210 nan 0.000 0.443 372 E N 5.202 125.360 120.200 -0.070 0.000 2.197 372 E HA 0.505 4.855 4.350 -0.000 0.000 0.281 372 E C -0.622 175.969 176.600 -0.016 0.000 0.995 372 E CA -0.382 55.989 56.400 -0.048 0.000 0.808 372 E CB 2.000 31.677 29.700 -0.039 0.000 1.093 372 E HN 0.645 nan 8.360 nan 0.000 0.394 373 S N 2.588 118.288 115.700 0.001 0.000 2.570 373 S HA 0.389 4.859 4.470 -0.000 0.000 0.270 373 S C -1.198 173.415 174.600 0.021 0.000 1.149 373 S CA -1.068 57.139 58.200 0.012 0.000 0.837 373 S CB 1.742 64.951 63.200 0.015 0.000 1.124 373 S HN 0.433 nan 8.310 nan 0.000 0.465 374 Q N 1.275 121.089 119.800 0.022 0.000 2.275 374 Q HA 0.601 4.941 4.340 -0.000 0.000 0.266 374 Q C -1.161 174.854 176.000 0.026 0.000 1.002 374 Q CA -0.735 55.082 55.803 0.024 0.000 0.761 374 Q CB 2.182 30.934 28.738 0.023 0.000 1.255 374 Q HN 0.929 nan 8.270 nan 0.000 0.446 375 T N -0.662 113.909 114.554 0.028 0.000 2.896 375 T HA 0.673 5.023 4.350 -0.000 0.000 0.297 375 T C -0.849 173.872 174.700 0.034 0.000 1.108 375 T CA -1.027 61.092 62.100 0.031 0.000 1.004 375 T CB 2.486 71.375 68.868 0.034 0.000 1.159 375 T HN 0.575 nan 8.240 nan 0.000 0.499 376 R N 1.355 121.877 120.500 0.037 0.000 2.409 376 R HA 0.506 4.846 4.340 -0.000 0.000 0.313 376 R C -1.679 174.643 176.300 0.036 0.000 0.953 376 R CA -0.506 55.621 56.100 0.044 0.000 0.849 376 R CB 0.840 31.166 30.300 0.043 0.000 1.171 376 R HN 0.644 nan 8.270 nan 0.000 0.458 377 D N 2.108 122.526 120.400 0.030 0.000 2.233 377 D HA 0.287 4.927 4.640 -0.000 0.000 0.240 377 D C -0.944 175.347 176.300 -0.016 0.000 1.074 377 D CA -0.036 53.976 54.000 0.019 0.000 0.838 377 D CB 2.121 42.933 40.800 0.020 0.000 1.124 377 D HN 0.343 nan 8.370 nan 0.000 0.475 378 S N 0.817 116.481 115.700 -0.060 0.000 2.478 378 S HA 0.442 4.912 4.470 -0.000 0.000 0.312 378 S C -0.191 174.197 174.600 -0.355 0.000 1.094 378 S CA -0.805 57.263 58.200 -0.220 0.000 1.081 378 S CB 1.531 64.545 63.200 -0.311 0.000 1.007 378 S HN 0.150 nan 8.310 nan 0.000 0.475 379 V N 4.406 124.117 119.914 -0.337 0.000 2.406 379 V HA 0.371 4.491 4.120 -0.000 0.000 0.272 379 V C -1.093 174.765 176.094 -0.394 0.000 1.043 379 V CA -0.373 61.790 62.300 -0.228 0.000 0.915 379 V CB -0.175 31.626 31.823 -0.038 0.000 0.988 379 V HN 0.788 nan 8.190 nan 0.000 0.466 380 Y N 3.912 124.213 120.300 0.003 0.000 2.429 380 Y HA 0.633 5.183 4.550 -0.000 0.000 0.342 380 Y C 0.581 176.424 175.900 -0.095 0.000 1.004 380 Y CA -1.067 56.990 58.100 -0.071 0.000 1.075 380 Y CB 1.478 39.772 38.460 -0.277 0.000 1.214 380 Y HN 0.627 nan 8.280 nan 0.000 0.455 381 R N 1.419 121.938 120.500 0.032 0.000 2.428 381 R HA 0.510 4.850 4.340 -0.000 0.000 0.294 381 R C 0.051 176.297 176.300 -0.089 0.000 1.000 381 R CA -0.491 55.466 56.100 -0.239 0.000 0.960 381 R CB 1.193 31.241 30.300 -0.420 0.000 1.076 381 R HN 0.643 nan 8.270 nan 0.000 0.475 382 V N 0.807 120.644 119.914 -0.129 0.000 2.535 382 V HA 0.198 4.318 4.120 -0.000 0.000 0.246 382 V C 1.227 177.305 176.094 -0.027 0.000 1.045 382 V CA 0.881 63.178 62.300 -0.005 0.000 1.058 382 V CB -1.002 30.820 31.823 -0.000 0.000 0.689 382 V HN 0.796 nan 8.190 nan 0.000 0.461 390 R N 1.469 121.803 120.500 -0.276 0.000 2.536 390 R HA 0.655 4.995 4.340 -0.000 0.000 0.279 390 R C -0.639 175.404 176.300 -0.428 0.000 1.001 390 R CA -0.592 55.380 56.100 -0.214 0.000 1.027 390 R CB 1.222 31.461 30.300 -0.102 0.000 1.096 390 R HN 0.295 nan 8.270 nan 0.000 0.502 391 F N 2.846 122.772 119.950 -0.040 0.000 2.375 391 F HA 0.364 4.891 4.527 -0.000 0.000 0.361 391 F C 0.037 175.802 175.800 -0.059 0.000 1.117 391 F CA -0.640 57.338 58.000 -0.038 0.000 1.037 391 F CB 0.936 39.911 39.000 -0.041 0.000 1.192 391 F HN 0.066 nan 8.300 nan 0.000 0.452 392 L N 4.029 125.303 121.223 0.084 0.000 2.309 392 L HA 0.585 4.925 4.340 -0.000 0.000 0.282 392 L C 0.013 176.985 176.870 0.169 0.000 1.036 392 L CA -0.841 54.027 54.840 0.047 0.000 0.806 392 L CB 1.862 43.891 42.059 -0.050 0.000 1.220 392 L HN 0.569 nan 8.230 nan 0.000 0.429 393 R N 4.444 125.037 120.500 0.154 0.000 2.338 393 R HA 0.577 4.917 4.340 -0.000 0.000 0.317 393 R C -0.867 175.614 176.300 0.301 0.000 0.968 393 R CA -0.520 55.670 56.100 0.150 0.000 0.849 393 R CB 1.530 31.874 30.300 0.074 0.000 1.128 393 R HN 0.721 nan 8.270 nan 0.000 0.448 394 M N 3.502 123.248 119.600 0.244 0.000 2.383 394 M HA 0.324 4.804 4.480 -0.000 0.000 0.325 394 M C -1.282 175.085 176.300 0.111 0.000 1.092 394 M CA -0.360 55.066 55.300 0.211 0.000 0.961 394 M CB 2.080 34.739 32.600 0.099 0.000 1.672 394 M HN 0.593 nan 8.290 nan 0.000 0.438 395 S N 3.353 119.110 115.700 0.095 0.000 2.451 395 S HA 0.650 5.120 4.470 -0.000 0.000 0.301 395 S C -0.890 173.738 174.600 0.047 0.000 1.116 395 S CA -0.290 57.949 58.200 0.065 0.000 1.093 395 S CB 1.328 64.572 63.200 0.072 0.000 1.017 395 S HN 0.808 nan 8.310 nan 0.000 0.482 396 T N 3.832 118.408 114.554 0.038 0.000 2.812 396 T HA 0.366 4.716 4.350 -0.000 0.000 0.282 396 T C -0.818 173.899 174.700 0.028 0.000 0.990 396 T CA -0.657 61.460 62.100 0.029 0.000 0.960 396 T CB 1.116 70.000 68.868 0.026 0.000 0.948 396 T HN 0.844 nan 8.240 nan 0.000 0.438 397 D N 2.233 122.648 120.400 0.025 0.000 2.304 397 D HA 0.193 4.833 4.640 -0.000 0.000 0.250 397 D C 1.229 177.540 176.300 0.019 0.000 1.107 397 D CA -0.635 53.379 54.000 0.023 0.000 0.885 397 D CB 0.724 41.538 40.800 0.022 0.000 1.192 397 D HN 0.483 nan 8.370 nan 0.000 0.436 398 I N 1.896 122.478 120.570 0.020 0.000 2.394 398 I HA -0.220 3.950 4.170 -0.000 0.000 0.251 398 I C 1.561 177.687 176.117 0.014 0.000 1.136 398 I CA 1.009 62.320 61.300 0.018 0.000 1.425 398 I CB 0.061 38.073 38.000 0.019 0.000 1.079 398 I HN 0.441 nan 8.210 nan 0.000 0.425 399 K N 0.074 120.482 120.400 0.013 0.000 1.974 399 K HA -0.023 4.297 4.320 -0.000 0.000 0.211 399 K C 1.113 177.719 176.600 0.009 0.000 1.039 399 K CA 1.810 58.103 56.287 0.011 0.000 0.947 399 K CB -0.402 32.105 32.500 0.011 0.000 0.735 399 K HN 0.231 nan 8.250 nan 0.000 0.441 400 T N 1.199 115.759 114.554 0.010 0.000 3.268 400 T HA 0.148 4.498 4.350 -0.000 0.000 0.244 400 T C 0.740 175.445 174.700 0.008 0.000 0.915 400 T CA -0.030 62.075 62.100 0.008 0.000 0.935 400 T CB 0.065 68.939 68.868 0.009 0.000 1.110 400 T HN 0.458 nan 8.240 nan 0.000 0.573 401 G N 3.289 112.094 108.800 0.009 0.000 2.228 401 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.291 401 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.291 401 G C 0.435 175.338 174.900 0.006 0.000 0.727 401 G CA 0.184 45.289 45.100 0.008 0.000 0.835 401 G HN 0.783 nan 8.290 nan 0.000 0.470 402 R N -1.240 119.265 120.500 0.008 0.000 2.297 402 R HA 0.500 4.840 4.340 -0.000 0.000 0.308 402 R C -0.209 176.096 176.300 0.009 0.000 1.029 402 R CA -1.026 55.078 56.100 0.006 0.000 0.929 402 R CB 1.419 31.725 30.300 0.010 0.000 1.046 402 R HN -0.062 nan 8.270 nan 0.000 0.461 403 V N 4.780 124.694 119.914 0.001 0.000 2.425 403 V HA 0.059 4.179 4.120 -0.000 0.000 0.276 403 V C 1.517 177.626 176.094 0.025 0.000 1.017 403 V CA 0.807 63.109 62.300 0.003 0.000 1.062 403 V CB 0.295 32.097 31.823 -0.034 0.000 0.997 403 V HN 1.069 nan 8.190 nan 0.000 0.476 404 G N 4.220 113.043 108.800 0.039 0.000 2.662 404 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.215 404 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.215 404 G C 0.507 175.450 174.900 0.072 0.000 1.310 404 G CA 0.108 45.238 45.100 0.050 0.000 0.849 404 G HN 0.613 nan 8.290 nan 0.000 0.568 405 Q N -0.639 119.215 119.800 0.089 0.000 2.245 405 Q HA 0.493 4.833 4.340 -0.000 0.000 0.256 405 Q C -1.818 174.308 176.000 0.210 0.000 0.942 405 Q CA -0.765 55.112 55.803 0.123 0.000 0.896 405 Q CB 2.152 30.950 28.738 0.100 0.000 1.272 405 Q HN 0.240 nan 8.270 nan 0.000 0.442 406 F N 5.542 125.502 119.950 0.017 0.000 2.513 406 F HA 0.499 5.026 4.527 -0.000 0.000 0.358 406 F C -1.196 174.595 175.800 -0.014 0.000 1.118 406 F CA -1.283 56.726 58.000 0.016 0.000 1.037 406 F CB 0.278 39.295 39.000 0.028 0.000 1.276 406 F HN 0.466 nan 8.300 nan 0.000 0.446 407 I N 1.287 121.855 120.570 -0.003 0.000 3.191 407 I HA 0.590 4.760 4.170 -0.000 0.000 0.313 407 I C -1.436 174.563 176.117 -0.198 0.000 1.193 407 I CA -1.105 60.086 61.300 -0.183 0.000 0.968 407 I CB 2.430 40.373 38.000 -0.096 0.000 1.262 407 I HN 0.466 nan 8.210 nan 0.000 0.456 408 E N 2.962 123.030 120.200 -0.220 0.000 2.113 408 E HA 0.358 4.708 4.350 -0.000 0.000 0.273 408 E C -1.134 175.386 176.600 -0.133 0.000 0.924 408 E CA -0.763 55.545 56.400 -0.153 0.000 0.764 408 E CB 1.441 31.046 29.700 -0.159 0.000 1.104 408 E HN 0.575 nan 8.360 nan 0.000 0.406 409 K N 4.124 124.456 120.400 -0.112 0.000 2.276 409 K HA 0.251 4.571 4.320 -0.000 0.000 0.285 409 K C -0.668 175.785 176.600 -0.244 0.000 1.062 409 K CA -0.473 55.722 56.287 -0.154 0.000 0.918 409 K CB 0.675 33.091 32.500 -0.140 0.000 1.055 409 K HN 0.470 nan 8.250 nan 0.000 0.477 410 R N 3.452 123.812 120.500 -0.233 0.000 2.393 410 R HA 0.221 4.561 4.340 -0.000 0.000 0.315 410 R C -0.752 175.419 176.300 -0.216 0.000 0.952 410 R CA -0.985 54.978 56.100 -0.228 0.000 0.842 410 R CB 1.096 31.332 30.300 -0.106 0.000 1.163 410 R HN 0.594 nan 8.270 nan 0.000 0.450 411 H N 2.355 121.430 119.070 0.009 0.000 2.955 411 H HA 0.032 4.588 4.556 -0.000 0.000 0.290 411 H C 1.108 176.452 175.328 0.025 0.000 1.047 411 H CA -0.066 55.996 56.048 0.023 0.000 1.484 411 H CB 0.931 30.708 29.762 0.026 0.000 1.501 411 H HN 0.316 nan 8.280 nan 0.000 0.521 412 V N 2.159 122.160 119.914 0.145 0.000 2.788 412 V HA 0.323 4.443 4.120 -0.000 0.000 0.241 412 V C 1.068 177.225 176.094 0.104 0.000 1.083 412 V CA 1.093 63.433 62.300 0.068 0.000 1.103 412 V CB 0.189 32.006 31.823 -0.010 0.000 0.800 412 V HN 0.878 nan 8.190 nan 0.000 0.476 413 A N 0.232 123.154 122.820 0.169 0.000 2.586 413 A HA 0.773 5.093 4.320 -0.000 0.000 0.290 413 A C -1.735 176.102 177.584 0.422 0.000 1.086 413 A CA -0.494 51.715 52.037 0.288 0.000 0.665 413 A CB 1.567 20.724 19.000 0.261 0.000 1.279 413 A HN 0.326 nan 8.150 nan 0.000 0.423 414 Q N 0.434 120.497 119.800 0.438 0.000 2.320 414 Q HA 0.734 5.074 4.340 -0.000 0.000 0.272 414 Q C -2.099 173.846 176.000 -0.090 0.000 1.023 414 Q CA -0.669 55.264 55.803 0.218 0.000 0.855 414 Q CB 1.588 30.374 28.738 0.080 0.000 1.367 414 Q HN 0.629 nan 8.270 nan 0.000 0.406 415 L N 3.004 123.939 121.223 -0.479 0.000 2.325 415 L HA 0.556 4.896 4.340 -0.000 0.000 0.278 415 L C -0.819 175.898 176.870 -0.255 0.000 1.023 415 L CA -1.130 53.380 54.840 -0.550 0.000 0.811 415 L CB 1.711 43.169 42.059 -1.002 0.000 1.249 415 L HN 0.622 nan 8.230 nan 0.000 0.431 416 L N 4.505 125.651 121.223 -0.128 0.000 2.262 416 L HA 0.326 4.666 4.340 -0.000 0.000 0.288 416 L C -0.901 175.979 176.870 0.017 0.000 1.035 416 L CA -0.720 54.107 54.840 -0.022 0.000 0.820 416 L CB 1.242 43.356 42.059 0.093 0.000 1.204 416 L HN 0.316 nan 8.230 nan 0.000 0.424 417 L N 4.585 125.787 121.223 -0.035 0.000 2.268 417 L HA 0.228 4.568 4.340 -0.000 0.000 0.289 417 L C -0.233 176.656 176.870 0.031 0.000 1.064 417 L CA -0.203 54.631 54.840 -0.009 0.000 0.824 417 L CB 0.031 42.042 42.059 -0.080 0.000 1.202 417 L HN 0.306 nan 8.230 nan 0.000 0.433 418 Y N 3.030 123.304 120.300 -0.043 0.000 2.569 418 Y HA 0.207 4.757 4.550 0.000 0.000 0.332 418 Y C 0.185 176.042 175.900 -0.072 0.000 1.120 418 Y CA -0.120 57.912 58.100 -0.113 0.000 1.416 418 Y CB 0.572 38.937 38.460 -0.159 0.000 1.210 418 Y HN 0.614 nan 8.280 nan 0.000 0.528 419 S N 9.190 124.519 115.700 -0.617 0.000 2.252 419 S HA 0.197 4.667 4.470 -0.000 0.000 0.187 419 S C -1.979 172.251 174.600 -0.616 0.000 1.587 419 S CA -0.949 56.976 58.200 -0.459 0.000 1.215 419 S CB 0.982 64.064 63.200 -0.197 0.000 1.085 419 S HN 0.671 nan 8.310 nan 0.000 0.466 420 P HA -0.021 nan 4.420 nan 0.000 0.230 420 P C 0.460 177.623 177.300 -0.229 0.000 1.158 420 P CA 0.659 63.446 63.100 -0.521 0.000 0.769 420 P CB 0.191 31.668 31.700 -0.373 0.000 0.807 421 K N -0.635 119.660 120.400 -0.174 0.000 2.444 421 K HA 0.107 4.427 4.320 -0.000 0.000 0.193 421 K C 0.429 176.991 176.600 -0.063 0.000 1.024 421 K CA 0.165 56.401 56.287 -0.086 0.000 1.077 421 K CB 0.202 32.663 32.500 -0.065 0.000 0.833 421 K HN 0.210 nan 8.250 nan 0.000 0.517 422 D N -0.930 119.407 120.400 -0.106 0.000 2.374 422 D HA 0.060 4.700 4.640 -0.000 0.000 0.239 422 D C 0.607 176.833 176.300 -0.122 0.000 0.991 422 D CA -0.131 53.828 54.000 -0.068 0.000 0.960 422 D CB 1.962 42.744 40.800 -0.029 0.000 1.284 422 D HN -0.080 nan 8.370 nan 0.000 0.512 423 S N -0.605 114.999 115.700 -0.159 0.000 2.528 423 S HA 0.045 4.515 4.470 -0.000 0.000 0.219 423 S C 0.252 174.507 174.600 -0.574 0.000 0.985 423 S CA 0.277 58.238 58.200 -0.397 0.000 0.914 423 S CB -0.038 62.873 63.200 -0.481 0.000 0.776 423 S HN 0.440 nan 8.310 nan 0.000 0.526 424 Y N 1.371 121.670 120.300 -0.003 0.000 2.536 424 Y HA 0.531 5.081 4.550 -0.000 0.000 0.347 424 Y C -0.043 175.868 175.900 0.018 0.000 1.000 424 Y CA -1.377 56.749 58.100 0.044 0.000 1.051 424 Y CB 1.290 39.838 38.460 0.147 0.000 1.259 424 Y HN 0.068 nan 8.280 nan 0.000 0.468 425 D N 1.074 121.559 120.400 0.143 0.000 2.451 425 D HA 0.434 5.074 4.640 -0.000 0.000 0.259 425 D C -0.784 175.488 176.300 -0.046 0.000 1.201 425 D CA -0.208 53.804 54.000 0.021 0.000 1.028 425 D CB 1.785 42.589 40.800 0.008 0.000 1.095 425 D HN 0.316 nan 8.370 nan 0.000 0.539 426 V N -2.253 117.557 119.914 -0.172 0.000 2.709 426 V HA 0.546 4.666 4.120 -0.000 0.000 0.308 426 V C -0.752 175.216 176.094 -0.210 0.000 1.062 426 V CA -0.912 61.182 62.300 -0.343 0.000 0.901 426 V CB 2.017 33.460 31.823 -0.633 0.000 1.003 426 V HN 0.501 nan 8.190 nan 0.000 0.425 427 K N 4.814 125.094 120.400 -0.201 0.000 2.206 427 K HA 0.707 5.027 4.320 -0.000 0.000 0.264 427 K C -1.257 175.282 176.600 -0.102 0.000 0.967 427 K CA -0.817 55.397 56.287 -0.121 0.000 0.844 427 K CB 1.775 34.234 32.500 -0.067 0.000 1.099 427 K HN 0.868 nan 8.250 nan 0.000 0.441 428 I N 3.563 124.076 120.570 -0.095 0.000 2.312 428 I HA 0.172 4.342 4.170 -0.000 0.000 0.290 428 I C -0.607 175.572 176.117 0.103 0.000 1.008 428 I CA -0.494 60.816 61.300 0.017 0.000 1.226 428 I CB 1.803 39.805 38.000 0.004 0.000 1.371 428 I HN 0.595 nan 8.210 nan 0.000 0.468 429 S N 7.119 122.946 115.700 0.212 0.000 2.503 429 S HA 0.641 5.111 4.470 -0.000 0.000 0.301 429 S C -0.571 174.209 174.600 0.299 0.000 1.087 429 S CA -0.686 57.674 58.200 0.266 0.000 1.042 429 S CB 2.297 65.584 63.200 0.145 0.000 1.043 429 S HN 0.443 nan 8.310 nan 0.000 0.489 430 L N 3.357 124.756 121.223 0.293 0.000 2.345 430 L HA 0.497 4.837 4.340 -0.000 0.000 0.274 430 L C -1.006 175.929 176.870 0.108 0.000 0.999 430 L CA -0.334 54.578 54.840 0.120 0.000 0.849 430 L CB 0.681 42.703 42.059 -0.062 0.000 1.220 430 L HN 0.571 nan 8.230 nan 0.000 0.422 431 N N 4.409 123.175 118.700 0.109 0.000 2.471 431 N HA 0.613 5.353 4.740 -0.000 0.000 0.288 431 N C -1.089 174.447 175.510 0.042 0.000 1.220 431 N CA -0.496 52.621 53.050 0.111 0.000 0.893 431 N CB 2.303 40.880 38.487 0.150 0.000 1.256 431 N HN 0.389 nan 8.380 nan 0.000 0.534 432 L N 0.883 122.114 121.223 0.013 0.000 2.322 432 L HA 0.385 4.725 4.340 -0.000 0.000 0.281 432 L C 0.102 176.967 176.870 -0.008 0.000 1.014 432 L CA -0.394 54.456 54.840 0.018 0.000 0.815 432 L CB 1.416 43.478 42.059 0.004 0.000 1.247 432 L HN 0.336 nan 8.230 nan 0.000 0.421 433 E N 5.076 125.292 120.200 0.026 0.000 2.400 433 E HA 0.310 4.660 4.350 -0.000 0.000 0.232 433 E C -0.956 175.542 176.600 -0.170 0.000 0.988 433 E CA -0.313 56.065 56.400 -0.037 0.000 0.823 433 E CB 0.940 30.654 29.700 0.023 0.000 1.246 433 E HN 0.449 nan 8.360 nan 0.000 0.441 434 L N 4.873 125.920 121.223 -0.294 0.000 2.315 434 L HA 0.261 4.601 4.340 -0.000 0.000 0.283 434 L C -1.859 174.721 176.870 -0.482 0.000 1.089 434 L CA -1.902 52.593 54.840 -0.575 0.000 0.833 434 L CB 0.090 41.934 42.059 -0.358 0.000 1.170 434 L HN 0.146 nan 8.230 nan 0.000 0.442 435 P HA 0.034 nan 4.420 nan 0.000 0.271 435 P C -0.123 176.992 177.300 -0.308 0.000 1.220 435 P CA -0.179 62.723 63.100 -0.330 0.000 0.768 435 P CB 1.221 32.776 31.700 -0.243 0.000 0.848 436 V N 7.001 126.711 119.914 -0.340 0.000 2.763 436 V HA -0.018 4.102 4.120 -0.000 0.000 0.306 436 V C -0.349 175.637 176.094 -0.180 0.000 1.059 436 V CA -0.523 61.552 62.300 -0.375 0.000 1.138 436 V CB 0.021 31.365 31.823 -0.798 0.000 0.940 436 V HN 0.681 nan 8.190 nan 0.000 0.489 437 P HA 0.032 nan 4.420 nan 0.000 0.196 437 P C 0.775 178.070 177.300 -0.009 0.000 1.105 437 P CA 1.647 64.711 63.100 -0.060 0.000 0.866 437 P CB 0.223 31.889 31.700 -0.056 0.000 0.706 438 D N -1.981 118.420 120.400 0.003 0.000 2.417 438 D HA 0.010 4.650 4.640 -0.000 0.000 0.207 438 D C 0.877 177.205 176.300 0.047 0.000 1.075 438 D CA -0.252 53.762 54.000 0.023 0.000 0.851 438 D CB -0.462 40.344 40.800 0.010 0.000 0.976 438 D HN 0.098 nan 8.370 nan 0.000 0.505 439 N N 1.560 120.302 118.700 0.071 0.000 2.438 439 N HA 0.313 5.053 4.740 -0.000 0.000 0.267 439 N C -0.585 175.063 175.510 0.231 0.000 1.222 439 N CA 0.711 53.843 53.050 0.136 0.000 0.930 439 N CB 0.087 38.691 38.487 0.194 0.000 1.083 439 N HN 0.525 nan 8.380 nan 0.000 0.476 440 D N 4.010 124.485 120.400 0.126 0.000 2.389 440 D HA 0.142 4.782 4.640 -0.000 0.000 0.247 440 D C -1.603 174.753 176.300 0.093 0.000 1.128 440 D CA -1.186 52.876 54.000 0.103 0.000 0.884 440 D CB 0.452 41.259 40.800 0.011 0.000 1.194 440 D HN 0.360 nan 8.370 nan 0.000 0.441 441 P HA -0.035 nan 4.420 nan 0.000 0.206 441 P C -1.394 175.767 177.300 -0.231 0.000 1.209 441 P CA 1.163 64.044 63.100 -0.365 0.000 0.923 441 P CB -1.015 30.407 31.700 -0.464 0.000 0.761 442 P HA -0.173 nan 4.420 nan 0.000 0.216 442 P C 1.489 178.720 177.300 -0.115 0.000 1.150 442 P CA 1.665 64.697 63.100 -0.114 0.000 0.843 442 P CB -0.384 31.273 31.700 -0.072 0.000 0.787 443 E N -0.683 119.447 120.200 -0.116 0.000 2.028 443 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 443 E C 2.073 178.553 176.600 -0.200 0.000 0.984 443 E CA 1.015 57.340 56.400 -0.125 0.000 0.800 443 E CB -0.258 29.384 29.700 -0.097 0.000 0.758 443 E HN 0.141 nan 8.360 nan 0.000 0.448 444 K N -0.257 119.965 120.400 -0.297 0.000 2.031 444 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 444 K C 0.809 176.983 176.600 -0.709 0.000 1.049 444 K CA 1.221 57.167 56.287 -0.568 0.000 0.939 444 K CB 0.133 32.127 32.500 -0.843 0.000 0.717 444 K HN 0.146 nan 8.250 nan 0.000 0.438 445 Y N -0.426 119.685 120.300 -0.316 0.000 2.584 445 Y HA 0.279 4.829 4.550 -0.000 0.000 0.254 445 Y C 1.284 176.969 175.900 -0.358 0.000 1.177 445 Y CA -0.460 57.343 58.100 -0.495 0.000 1.216 445 Y CB 0.564 38.367 38.460 -1.095 0.000 1.172 445 Y HN -0.118 nan 8.280 nan 0.000 0.529 446 K N 0.573 120.906 120.400 -0.111 0.000 2.147 446 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 446 K C 2.306 178.895 176.600 -0.019 0.000 1.049 446 K CA 1.606 57.867 56.287 -0.042 0.000 0.936 446 K CB 0.014 32.484 32.500 -0.049 0.000 0.722 446 K HN 0.402 nan 8.250 nan 0.000 0.446 447 S N 0.362 116.030 115.700 -0.054 0.000 2.343 447 S HA -0.119 4.351 4.470 -0.000 0.000 0.219 447 S C 1.156 175.761 174.600 0.008 0.000 1.033 447 S CA 0.672 58.851 58.200 -0.034 0.000 1.014 447 S CB -0.066 63.094 63.200 -0.067 0.000 0.915 447 S HN 0.097 nan 8.310 nan 0.000 0.435 448 Q N 1.516 121.328 119.800 0.021 0.000 2.199 448 Q HA 0.472 4.812 4.340 -0.000 0.000 0.232 448 Q C -0.156 175.973 176.000 0.215 0.000 0.969 448 Q CA -0.100 55.762 55.803 0.097 0.000 0.925 448 Q CB 1.451 30.251 28.738 0.104 0.000 1.198 448 Q HN 0.609 nan 8.270 nan 0.000 0.494 449 S N 1.292 117.114 115.700 0.204 0.000 2.499 449 S HA 0.515 4.985 4.470 -0.000 0.000 0.279 449 S C -2.210 172.530 174.600 0.233 0.000 1.219 449 S CA -1.159 57.161 58.200 0.200 0.000 1.062 449 S CB 0.798 64.059 63.200 0.101 0.000 0.978 449 S HN 0.276 nan 8.310 nan 0.000 0.489 450 P HA 0.147 nan 4.420 nan 0.000 0.270 450 P C 1.083 178.339 177.300 -0.073 0.000 1.223 450 P CA -0.539 62.418 63.100 -0.238 0.000 0.785 450 P CB 0.388 31.786 31.700 -0.504 0.000 0.923 451 I N -1.522 119.010 120.570 -0.064 0.000 3.419 451 I HA 0.101 4.271 4.170 -0.000 0.000 0.286 451 I C 0.212 176.326 176.117 -0.005 0.000 1.268 451 I CA 0.160 61.468 61.300 0.014 0.000 1.414 451 I CB -0.030 38.023 38.000 0.088 0.000 1.074 451 I HN 0.328 nan 8.210 nan 0.000 0.457 452 S N 0.445 116.113 115.700 -0.054 0.000 2.542 452 S HA 0.502 4.972 4.470 -0.000 0.000 0.276 452 S C -1.210 173.358 174.600 -0.053 0.000 1.148 452 S CA -0.879 57.304 58.200 -0.030 0.000 0.886 452 S CB 1.852 65.039 63.200 -0.021 0.000 1.109 452 S HN 0.377 nan 8.310 nan 0.000 0.458 453 E N 1.209 121.426 120.200 0.028 0.000 2.234 453 E HA 0.542 4.892 4.350 -0.000 0.000 0.266 453 E C -1.109 175.594 176.600 0.172 0.000 0.877 453 E CA -0.838 55.614 56.400 0.086 0.000 0.758 453 E CB 2.482 32.247 29.700 0.109 0.000 1.170 453 E HN 0.551 nan 8.360 nan 0.000 0.415 454 R N 1.132 121.679 120.500 0.079 0.000 2.480 454 R HA 0.377 4.717 4.340 -0.000 0.000 0.306 454 R C -0.909 175.406 176.300 0.026 0.000 0.958 454 R CA -0.397 55.698 56.100 -0.008 0.000 0.861 454 R CB 2.062 32.342 30.300 -0.034 0.000 1.171 454 R HN 0.382 nan 8.270 nan 0.000 0.445 455 T N 3.222 117.769 114.554 -0.012 0.000 2.837 455 T HA 0.347 4.697 4.350 -0.000 0.000 0.285 455 T C -0.568 174.113 174.700 -0.031 0.000 0.984 455 T CA -0.468 61.649 62.100 0.028 0.000 1.049 455 T CB 1.057 69.976 68.868 0.085 0.000 0.947 455 T HN 0.200 nan 8.240 nan 0.000 0.472 456 K N 2.409 122.805 120.400 -0.006 0.000 2.413 456 K HA 0.433 4.753 4.320 -0.000 0.000 0.257 456 K C -1.142 175.464 176.600 0.010 0.000 0.946 456 K CA -0.743 55.539 56.287 -0.009 0.000 0.823 456 K CB 1.462 33.968 32.500 0.010 0.000 1.109 456 K HN 0.394 nan 8.250 nan 0.000 0.427 457 D N 2.377 122.783 120.400 0.009 0.000 2.414 457 D HA 0.251 4.891 4.640 -0.000 0.000 0.232 457 D C -1.092 175.250 176.300 0.071 0.000 1.070 457 D CA -0.542 53.479 54.000 0.035 0.000 0.839 457 D CB 0.651 41.468 40.800 0.028 0.000 1.079 457 D HN 0.411 nan 8.370 nan 0.000 0.521 458 R N 3.115 123.654 120.500 0.064 0.000 2.628 458 R HA 0.632 4.972 4.340 -0.000 0.000 0.288 458 R C -1.807 174.517 176.300 0.040 0.000 0.980 458 R CA -0.795 55.352 56.100 0.078 0.000 0.891 458 R CB 1.551 31.891 30.300 0.067 0.000 1.188 458 R HN 0.193 nan 8.270 nan 0.000 0.450 459 V N 2.778 122.714 119.914 0.038 0.000 2.487 459 V HA 0.432 4.552 4.120 -0.000 0.000 0.298 459 V C -0.570 175.465 176.094 -0.098 0.000 1.028 459 V CA -0.692 61.560 62.300 -0.080 0.000 0.860 459 V CB 1.845 33.607 31.823 -0.102 0.000 0.991 459 V HN 0.805 nan 8.190 nan 0.000 0.427 460 S N 3.853 119.445 115.700 -0.179 0.000 2.472 460 S HA 0.755 5.225 4.470 -0.000 0.000 0.303 460 S C -1.258 173.210 174.600 -0.220 0.000 1.099 460 S CA -0.463 57.695 58.200 -0.069 0.000 1.077 460 S CB 1.068 64.276 63.200 0.014 0.000 1.031 460 S HN 0.561 nan 8.310 nan 0.000 0.487 461 Y N 1.667 122.037 120.300 0.116 0.000 2.328 461 Y HA 0.521 5.071 4.550 -0.000 0.000 0.333 461 Y C -0.453 175.586 175.900 0.230 0.000 0.958 461 Y CA -0.895 57.322 58.100 0.195 0.000 1.167 461 Y CB 0.599 39.185 38.460 0.211 0.000 1.151 461 Y HN 0.425 nan 8.280 nan 0.000 0.470 462 I N 3.941 124.692 120.570 0.301 0.000 2.321 462 I HA 0.177 4.347 4.170 -0.000 0.000 0.291 462 I C -0.215 175.997 176.117 0.158 0.000 0.998 462 I CA -0.524 60.891 61.300 0.191 0.000 1.227 462 I CB 0.554 38.616 38.000 0.103 0.000 1.368 462 I HN 0.575 nan 8.210 nan 0.000 0.466 463 H N 6.804 125.850 119.070 -0.040 0.000 2.786 463 H HA 0.231 4.787 4.556 -0.000 0.000 0.284 463 H C 0.559 175.814 175.328 -0.123 0.000 1.104 463 H CA -0.027 55.875 56.048 -0.243 0.000 1.339 463 H CB 0.943 30.452 29.762 -0.423 0.000 1.427 463 H HN 0.747 nan 8.280 nan 0.000 0.497 464 N N 3.130 121.700 118.700 -0.216 0.000 2.244 464 N HA -0.145 4.595 4.740 -0.000 0.000 0.183 464 N C 0.133 175.568 175.510 -0.124 0.000 1.016 464 N CA 0.761 53.742 53.050 -0.116 0.000 0.866 464 N CB 0.384 38.808 38.487 -0.105 0.000 0.980 464 N HN 0.515 nan 8.380 nan 0.000 0.430 465 D N -0.267 119.976 120.400 -0.261 0.000 2.312 465 D HA -0.050 4.590 4.640 -0.000 0.000 0.211 465 D C 1.374 177.695 176.300 0.035 0.000 0.964 465 D CA 0.770 54.690 54.000 -0.134 0.000 0.877 465 D CB 0.043 40.724 40.800 -0.200 0.000 0.924 465 D HN 0.381 nan 8.370 nan 0.000 0.515 466 S N -1.160 114.642 115.700 0.171 0.000 2.593 466 S HA 0.105 4.575 4.470 -0.000 0.000 0.236 466 S C 0.860 175.534 174.600 0.124 0.000 0.991 466 S CA -0.386 57.913 58.200 0.166 0.000 0.963 466 S CB -0.660 62.644 63.200 0.172 0.000 0.865 466 S HN 0.223 nan 8.310 nan 0.000 0.488 467 C N 1.545 120.897 119.300 0.087 0.000 4.165 467 C HA -0.117 4.343 4.460 -0.000 0.000 0.299 467 C C 0.607 175.657 174.990 0.100 0.000 1.445 467 C CA 0.710 59.770 59.018 0.070 0.000 2.029 467 C CB -3.264 24.506 27.740 0.050 0.000 1.288 467 C HN 0.746 nan 8.230 nan 0.000 0.752 468 T N -0.403 114.231 114.554 0.133 0.000 2.906 468 T HA 0.691 5.041 4.350 -0.000 0.000 0.295 468 T C -0.324 174.476 174.700 0.167 0.000 1.061 468 T CA -0.713 61.489 62.100 0.170 0.000 1.000 468 T CB 2.309 71.288 68.868 0.184 0.000 1.103 468 T HN 0.582 nan 8.240 nan 0.000 0.486 469 R N 1.783 122.392 120.500 0.183 0.000 2.621 469 R HA 0.647 4.987 4.340 -0.000 0.000 0.292 469 R C -1.419 175.011 176.300 0.217 0.000 0.969 469 R CA -0.688 55.527 56.100 0.192 0.000 0.887 469 R CB 0.998 31.390 30.300 0.152 0.000 1.180 469 R HN 0.617 nan 8.270 nan 0.000 0.450 470 I N 3.746 124.466 120.570 0.249 0.000 2.321 470 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 470 I C -0.814 175.452 176.117 0.248 0.000 0.998 470 I CA -0.714 60.729 61.300 0.238 0.000 1.227 470 I CB 1.798 39.932 38.000 0.223 0.000 1.368 470 I HN 0.501 nan 8.210 nan 0.000 0.466 471 D N 7.568 128.089 120.400 0.202 0.000 2.492 471 D HA 0.503 5.143 4.640 -0.000 0.000 0.248 471 D C -0.366 176.040 176.300 0.177 0.000 1.101 471 D CA -0.108 53.998 54.000 0.177 0.000 0.840 471 D CB 2.362 43.251 40.800 0.148 0.000 1.209 471 D HN 0.268 nan 8.370 nan 0.000 0.524 472 I N 2.224 122.900 120.570 0.176 0.000 2.354 472 I HA 0.280 4.450 4.170 -0.000 0.000 0.286 472 I C -0.304 176.000 176.117 0.312 0.000 1.007 472 I CA -0.250 61.160 61.300 0.184 0.000 1.167 472 I CB 1.496 39.494 38.000 -0.004 0.000 1.320 472 I HN 0.089 nan 8.210 nan 0.000 0.458 473 T N 5.358 120.171 114.554 0.431 0.000 2.886 473 T HA 0.285 4.635 4.350 -0.000 0.000 0.292 473 T C -0.462 174.307 174.700 0.115 0.000 1.012 473 T CA -0.825 61.438 62.100 0.272 0.000 0.982 473 T CB 2.389 71.337 68.868 0.133 0.000 1.018 473 T HN 0.429 nan 8.240 nan 0.000 0.451 474 K N 2.759 123.151 120.400 -0.013 0.000 2.264 474 K HA 0.587 4.907 4.320 -0.000 0.000 0.277 474 K C -0.590 175.848 176.600 -0.270 0.000 1.067 474 K CA -0.607 55.467 56.287 -0.355 0.000 0.900 474 K CB 0.713 33.069 32.500 -0.240 0.000 1.124 474 K HN 0.492 nan 8.250 nan 0.000 0.469 475 V N 2.913 122.635 119.914 -0.321 0.000 2.555 475 V HA 0.516 4.636 4.120 -0.000 0.000 0.302 475 V C -1.148 174.795 176.094 -0.251 0.000 1.038 475 V CA -0.570 61.603 62.300 -0.211 0.000 0.887 475 V CB 1.836 33.573 31.823 -0.143 0.000 0.991 475 V HN 0.705 nan 8.190 nan 0.000 0.434 476 E N 4.554 124.601 120.200 -0.256 0.000 2.133 476 E HA 0.439 4.789 4.350 -0.000 0.000 0.274 476 E C -1.032 175.269 176.600 -0.498 0.000 0.930 476 E CA -0.308 55.883 56.400 -0.347 0.000 0.770 476 E CB 1.492 30.968 29.700 -0.374 0.000 1.104 476 E HN 0.812 nan 8.360 nan 0.000 0.403 477 N N 3.928 122.401 118.700 -0.379 0.000 2.546 477 N HA 0.193 4.933 4.740 -0.000 0.000 0.238 477 N C -0.124 175.239 175.510 -0.245 0.000 0.984 477 N CA -0.334 52.550 53.050 -0.276 0.000 0.935 477 N CB 1.160 39.555 38.487 -0.152 0.000 1.122 477 N HN 0.401 nan 8.380 nan 0.000 0.510 488 E N 2.136 122.286 120.200 -0.082 0.000 2.223 488 E HA 0.439 4.789 4.350 -0.000 0.000 0.282 488 E C -0.501 176.022 176.600 -0.127 0.000 1.046 488 E CA -0.215 56.137 56.400 -0.081 0.000 0.857 488 E CB 0.738 30.401 29.700 -0.063 0.000 1.055 488 E HN 0.641 nan 8.360 nan 0.000 0.409 489 T N 4.090 118.570 114.554 -0.122 0.000 2.832 489 T HA 0.268 4.618 4.350 -0.000 0.000 0.296 489 T C -0.247 174.336 174.700 -0.194 0.000 0.968 489 T CA -0.428 61.561 62.100 -0.185 0.000 1.107 489 T CB 1.001 69.764 68.868 -0.175 0.000 0.916 489 T HN 0.578 nan 8.240 nan 0.000 0.517 490 T N 0.744 115.133 114.554 -0.275 0.000 2.924 490 T HA 0.572 4.922 4.350 -0.000 0.000 0.291 490 T C -0.978 173.442 174.700 -0.467 0.000 1.045 490 T CA -1.004 60.964 62.100 -0.219 0.000 1.015 490 T CB 1.082 69.876 68.868 -0.123 0.000 1.103 490 T HN 0.567 nan 8.240 nan 0.000 0.496 491 H N 0.146 119.057 119.070 -0.265 0.000 2.587 491 H HA 0.514 5.070 4.556 -0.000 0.000 0.325 491 H C -0.420 174.806 175.328 -0.170 0.000 1.012 491 H CA -0.529 55.238 56.048 -0.467 0.000 1.213 491 H CB 1.021 30.364 29.762 -0.697 0.000 1.431 491 H HN 0.589 nan 8.280 nan 0.000 0.492 492 E N 2.385 122.616 120.200 0.050 0.000 2.212 492 E HA 0.501 4.851 4.350 -0.000 0.000 0.268 492 E C -0.862 175.896 176.600 0.263 0.000 0.902 492 E CA -1.014 55.467 56.400 0.135 0.000 0.779 492 E CB 2.958 32.702 29.700 0.073 0.000 1.172 492 E HN 0.179 nan 8.360 nan 0.000 0.409 493 V N 3.080 123.122 119.914 0.212 0.000 2.483 493 V HA 0.285 4.405 4.120 -0.000 0.000 0.297 493 V C -0.561 175.705 176.094 0.287 0.000 1.027 493 V CA -0.589 61.821 62.300 0.184 0.000 0.855 493 V CB 1.526 33.337 31.823 -0.020 0.000 0.995 493 V HN 0.648 nan 8.190 nan 0.000 0.424 494 E N 4.567 124.917 120.200 0.250 0.000 2.317 494 E HA 0.691 5.041 4.350 -0.000 0.000 0.270 494 E C -1.642 175.117 176.600 0.265 0.000 0.885 494 E CA -0.969 55.590 56.400 0.266 0.000 0.760 494 E CB 3.185 33.003 29.700 0.196 0.000 1.227 494 E HN 0.343 nan 8.360 nan 0.000 0.434 495 L N 1.629 123.022 121.223 0.283 0.000 2.341 495 L HA 0.395 4.735 4.340 -0.000 0.000 0.278 495 L C -0.556 176.533 176.870 0.366 0.000 1.005 495 L CA -0.203 54.809 54.840 0.287 0.000 0.818 495 L CB 1.869 44.069 42.059 0.235 0.000 1.259 495 L HN 0.536 nan 8.230 nan 0.000 0.418 496 E N 2.758 123.147 120.200 0.316 0.000 2.248 496 E HA 0.475 4.825 4.350 -0.000 0.000 0.267 496 E C -1.301 175.408 176.600 0.183 0.000 0.877 496 E CA -0.764 55.781 56.400 0.242 0.000 0.759 496 E CB 2.244 32.040 29.700 0.159 0.000 1.182 496 E HN 0.495 nan 8.360 nan 0.000 0.418 497 I N 3.243 123.819 120.570 0.011 0.000 2.532 497 I HA 0.098 4.268 4.170 -0.000 0.000 0.292 497 I C 0.253 176.354 176.117 -0.027 0.000 1.014 497 I CA -0.298 60.956 61.300 -0.076 0.000 1.340 497 I CB 0.810 38.579 38.000 -0.385 0.000 1.422 497 I HN 0.519 nan 8.210 nan 0.000 0.528 498 N N 4.476 123.176 118.700 0.000 0.000 2.431 498 N HA -0.018 4.722 4.740 -0.000 0.000 0.265 498 N C 0.664 176.166 175.510 -0.014 0.000 1.184 498 N CA 0.206 53.260 53.050 0.008 0.000 0.943 498 N CB 1.124 39.624 38.487 0.021 0.000 1.080 498 N HN 0.681 nan 8.380 nan 0.000 0.477 499 T N 5.234 119.777 114.554 -0.018 0.000 2.597 499 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 499 T C -0.974 173.709 174.700 -0.028 0.000 1.053 499 T CA 1.482 63.562 62.100 -0.034 0.000 1.165 499 T CB -0.841 68.009 68.868 -0.031 0.000 0.863 499 T HN 0.571 nan 8.240 nan 0.000 0.427 500 P HA -0.229 nan 4.420 nan 0.000 0.214 500 P C 1.545 178.850 177.300 0.009 0.000 1.164 500 P CA 2.001 65.095 63.100 -0.010 0.000 0.942 500 P CB -0.398 31.301 31.700 -0.002 0.000 0.791 501 A N -1.217 121.611 122.820 0.015 0.000 1.908 501 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 501 A C 2.231 179.847 177.584 0.052 0.000 1.181 501 A CA 1.937 53.993 52.037 0.031 0.000 0.627 501 A CB -1.709 17.308 19.000 0.027 0.000 0.818 501 A HN 0.200 nan 8.150 nan 0.000 0.445 502 L N -0.149 121.094 121.223 0.033 0.000 2.046 502 L HA -0.127 4.212 4.340 -0.000 0.000 0.208 502 L C 2.265 179.205 176.870 0.117 0.000 1.077 502 L CA 1.800 56.678 54.840 0.063 0.000 0.747 502 L CB -0.411 41.643 42.059 -0.008 0.000 0.896 502 L HN 0.429 nan 8.230 nan 0.000 0.432 503 L N -0.669 120.585 121.223 0.051 0.000 2.156 503 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 503 L C 2.406 179.359 176.870 0.139 0.000 1.095 503 L CA 1.386 56.267 54.840 0.067 0.000 0.770 503 L CB -0.913 41.134 42.059 -0.019 0.000 0.914 503 L HN 0.496 nan 8.230 nan 0.000 0.439 504 N N 0.680 119.440 118.700 0.100 0.000 2.216 504 N HA -0.146 4.594 4.740 -0.000 0.000 0.183 504 N C 1.879 177.468 175.510 0.132 0.000 1.017 504 N CA 1.220 54.327 53.050 0.096 0.000 0.861 504 N CB 0.251 38.774 38.487 0.061 0.000 0.986 504 N HN 0.300 nan 8.380 nan 0.000 0.428 505 A N 0.839 123.768 122.820 0.181 0.000 1.855 505 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 505 A C 2.014 179.768 177.584 0.282 0.000 1.191 505 A CA 0.878 53.059 52.037 0.239 0.000 0.613 505 A CB -1.144 18.042 19.000 0.310 0.000 0.829 505 A HN 0.436 nan 8.150 nan 0.000 0.442 506 F N 1.633 121.684 119.950 0.170 0.000 2.065 506 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 506 F C 1.790 177.719 175.800 0.214 0.000 1.112 506 F CA 2.322 60.370 58.000 0.080 0.000 1.212 506 F CB -0.328 38.690 39.000 0.031 0.000 0.975 506 F HN 0.270 nan 8.300 nan 0.000 0.476 507 D N 0.077 120.613 120.400 0.227 0.000 2.158 507 D HA -0.244 4.396 4.640 -0.000 0.000 0.197 507 D C 1.424 177.714 176.300 -0.016 0.000 0.995 507 D CA 1.737 55.802 54.000 0.109 0.000 0.846 507 D CB -0.854 39.996 40.800 0.083 0.000 0.941 507 D HN 0.504 nan 8.370 nan 0.000 0.456 508 N N 0.058 118.749 118.700 -0.015 0.000 2.421 508 N HA 0.109 4.849 4.740 -0.000 0.000 0.201 508 N C 1.485 176.914 175.510 -0.135 0.000 1.198 508 N CA -0.298 52.715 53.050 -0.062 0.000 0.838 508 N CB 0.332 38.819 38.487 -0.001 0.000 1.011 508 N HN 0.140 nan 8.380 nan 0.000 0.463 509 I N 0.537 120.952 120.570 -0.260 0.000 2.439 509 I HA -0.224 3.946 4.170 -0.000 0.000 0.251 509 I C 2.319 178.242 176.117 -0.323 0.000 1.139 509 I CA 1.112 62.231 61.300 -0.302 0.000 1.438 509 I CB -0.062 37.665 38.000 -0.455 0.000 1.085 509 I HN 0.299 nan 8.210 nan 0.000 0.427 510 T N -1.352 112.956 114.554 -0.410 0.000 2.732 510 T HA -0.213 4.137 4.350 -0.000 0.000 0.261 510 T C 1.884 176.445 174.700 -0.232 0.000 1.040 510 T CA 1.394 63.282 62.100 -0.353 0.000 1.145 510 T CB -1.020 67.597 68.868 -0.420 0.000 0.866 510 T HN 0.482 nan 8.240 nan 0.000 0.427 511 N N 2.714 121.302 118.700 -0.187 0.000 2.061 511 N HA -0.224 4.516 4.740 -0.000 0.000 0.193 511 N C 0.135 175.589 175.510 -0.094 0.000 1.030 511 N CA 2.020 54.997 53.050 -0.121 0.000 0.856 511 N CB -0.228 38.205 38.487 -0.090 0.000 1.023 511 N HN 0.617 nan 8.380 nan 0.000 0.424 512 D N -0.726 119.625 120.400 -0.082 0.000 2.634 512 D HA 0.199 4.839 4.640 -0.000 0.000 0.236 512 D C -0.165 176.122 176.300 -0.020 0.000 1.323 512 D CA -0.306 53.667 54.000 -0.045 0.000 0.884 512 D CB 0.659 41.444 40.800 -0.024 0.000 1.496 512 D HN -0.038 nan 8.370 nan 0.000 0.525 513 S N 1.844 117.528 115.700 -0.027 0.000 2.407 513 S HA -0.222 4.248 4.470 -0.000 0.000 0.235 513 S C 1.690 176.342 174.600 0.085 0.000 1.036 513 S CA 1.407 59.622 58.200 0.024 0.000 1.013 513 S CB 0.029 63.228 63.200 -0.002 0.000 0.820 513 S HN 0.482 nan 8.310 nan 0.000 0.476 514 K N 0.599 121.028 120.400 0.047 0.000 2.152 514 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 514 K C 2.222 178.858 176.600 0.060 0.000 1.048 514 K CA 1.413 57.727 56.287 0.045 0.000 0.933 514 K CB -0.143 32.371 32.500 0.022 0.000 0.721 514 K HN 0.519 nan 8.250 nan 0.000 0.447 515 E N 0.317 120.562 120.200 0.075 0.000 2.072 515 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 515 E C 1.937 178.605 176.600 0.114 0.000 0.985 515 E CA 0.883 57.332 56.400 0.080 0.000 0.801 515 E CB -0.102 29.645 29.700 0.078 0.000 0.750 515 E HN 0.347 nan 8.360 nan 0.000 0.452 516 Y N 0.856 121.184 120.300 0.047 0.000 2.145 516 Y HA -0.141 4.409 4.550 -0.000 0.000 0.286 516 Y C 2.072 178.018 175.900 0.078 0.000 1.145 516 Y CA 1.860 60.006 58.100 0.076 0.000 1.148 516 Y CB -0.543 37.970 38.460 0.088 0.000 0.981 516 Y HN 0.127 nan 8.280 nan 0.000 0.507 517 A N -0.455 122.372 122.820 0.011 0.000 1.898 517 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 517 A C 2.267 179.812 177.584 -0.064 0.000 1.181 517 A CA 1.856 53.859 52.037 -0.056 0.000 0.620 517 A CB -1.125 17.900 19.000 0.041 0.000 0.819 517 A HN 0.544 nan 8.150 nan 0.000 0.442 518 S N -0.965 114.723 115.700 -0.020 0.000 2.593 518 S HA 0.123 4.593 4.470 -0.000 0.000 0.217 518 S C 1.494 176.090 174.600 -0.008 0.000 0.966 518 S CA 0.656 58.851 58.200 -0.007 0.000 0.914 518 S CB -0.140 63.067 63.200 0.012 0.000 0.776 518 S HN 0.309 nan 8.310 nan 0.000 0.523 519 L N 1.489 122.687 121.223 -0.040 0.000 2.044 519 L HA 0.120 4.460 4.340 -0.000 0.000 0.205 519 L C 2.071 178.934 176.870 -0.012 0.000 1.075 519 L CA 1.373 56.200 54.840 -0.022 0.000 0.747 519 L CB -0.462 41.575 42.059 -0.037 0.000 0.903 519 L HN 0.186 nan 8.230 nan 0.000 0.435 520 I N -0.278 120.222 120.570 -0.117 0.000 2.142 520 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 520 I C 2.678 178.845 176.117 0.084 0.000 1.078 520 I CA 1.385 62.666 61.300 -0.032 0.000 1.343 520 I CB -1.258 36.645 38.000 -0.161 0.000 1.046 520 I HN 0.287 nan 8.210 nan 0.000 0.405 521 R N 0.403 120.920 120.500 0.027 0.000 2.113 521 R HA -0.227 4.113 4.340 -0.000 0.000 0.244 521 R C 2.455 178.789 176.300 0.057 0.000 1.142 521 R CA 2.571 58.693 56.100 0.037 0.000 0.953 521 R CB -0.767 29.544 30.300 0.019 0.000 0.860 521 R HN 0.597 nan 8.270 nan 0.000 0.438 522 T N -0.922 113.674 114.554 0.071 0.000 2.777 522 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 522 T C 1.691 176.465 174.700 0.123 0.000 1.040 522 T CA 1.141 63.288 62.100 0.079 0.000 1.141 522 T CB -0.344 68.566 68.868 0.071 0.000 0.868 522 T HN 0.219 nan 8.240 nan 0.000 0.444 523 F N 2.329 122.285 119.950 0.009 0.000 2.065 523 F HA -0.005 4.522 4.527 -0.000 0.000 0.298 523 F C 2.008 177.826 175.800 0.030 0.000 1.112 523 F CA 1.375 59.390 58.000 0.026 0.000 1.212 523 F CB -0.798 38.217 39.000 0.025 0.000 0.975 523 F HN 0.171 nan 8.300 nan 0.000 0.476 524 L N 0.062 121.242 121.223 -0.070 0.000 2.042 524 L HA -0.290 4.050 4.340 -0.000 0.000 0.210 524 L C 2.324 179.130 176.870 -0.106 0.000 1.076 524 L CA 1.476 56.222 54.840 -0.158 0.000 0.749 524 L CB -1.015 41.025 42.059 -0.033 0.000 0.893 524 L HN 0.182 nan 8.230 nan 0.000 0.432 525 N N 0.172 118.847 118.700 -0.041 0.000 2.104 525 N HA -0.171 4.569 4.740 -0.000 0.000 0.190 525 N C 1.645 177.136 175.510 -0.032 0.000 1.024 525 N CA 1.217 54.252 53.050 -0.024 0.000 0.853 525 N CB -0.506 37.979 38.487 -0.003 0.000 1.008 525 N HN 0.330 nan 8.380 nan 0.000 0.424 526 N N 0.462 119.137 118.700 -0.042 0.000 2.188 526 N HA -0.060 4.680 4.740 -0.000 0.000 0.184 526 N C 1.817 177.311 175.510 -0.026 0.000 1.018 526 N CA 1.140 54.171 53.050 -0.032 0.000 0.858 526 N CB -0.742 37.739 38.487 -0.011 0.000 0.989 526 N HN 0.306 nan 8.380 nan 0.000 0.426 527 G N 0.135 108.873 108.800 -0.104 0.000 2.446 527 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 527 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 527 G C 1.637 176.586 174.900 0.081 0.000 1.168 527 G CA 1.517 46.593 45.100 -0.039 0.000 0.771 527 G HN 0.264 nan 8.290 nan 0.000 0.551 528 T N 1.371 115.926 114.554 0.002 0.000 2.708 528 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 528 T C 2.420 177.134 174.700 0.024 0.000 1.037 528 T CA 1.146 63.257 62.100 0.018 0.000 1.146 528 T CB -0.216 68.645 68.868 -0.011 0.000 0.865 528 T HN 0.275 nan 8.240 nan 0.000 0.435 529 I N 0.937 121.515 120.570 0.013 0.000 2.194 529 I HA -0.187 3.983 4.170 -0.000 0.000 0.246 529 I C 2.176 178.291 176.117 -0.004 0.000 1.093 529 I CA 1.041 62.348 61.300 0.012 0.000 1.355 529 I CB -0.456 37.562 38.000 0.031 0.000 1.046 529 I HN 0.212 nan 8.210 nan 0.000 0.413 530 I N 0.385 120.955 120.570 -0.000 0.000 2.252 530 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 530 I C 2.645 178.667 176.117 -0.157 0.000 1.102 530 I CA 1.411 62.643 61.300 -0.113 0.000 1.385 530 I CB -1.296 36.593 38.000 -0.184 0.000 1.064 530 I HN 0.273 nan 8.210 nan 0.000 0.414 531 R N 0.889 121.420 120.500 0.051 0.000 2.083 531 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 531 R C 2.516 178.833 176.300 0.027 0.000 1.137 531 R CA 1.547 57.734 56.100 0.146 0.000 0.951 531 R CB -0.037 30.431 30.300 0.279 0.000 0.851 531 R HN 0.307 nan 8.270 nan 0.000 0.434 532 R N 0.079 120.577 120.500 -0.003 0.000 2.073 532 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 532 R C 2.356 178.608 176.300 -0.081 0.000 1.134 532 R CA 1.690 57.773 56.100 -0.029 0.000 0.952 532 R CB -0.276 30.005 30.300 -0.031 0.000 0.850 532 R HN 0.039 nan 8.270 nan 0.000 0.433 533 K N 0.943 121.257 120.400 -0.144 0.000 2.057 533 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 533 K C 1.857 178.337 176.600 -0.199 0.000 1.049 533 K CA 1.111 57.241 56.287 -0.262 0.000 0.931 533 K CB -0.338 31.873 32.500 -0.481 0.000 0.714 533 K HN -0.031 nan 8.250 nan 0.000 0.440 534 L N 0.858 121.987 121.223 -0.156 0.000 2.127 534 L HA -0.117 4.223 4.340 -0.000 0.000 0.211 534 L C 2.041 178.890 176.870 -0.035 0.000 1.089 534 L CA 1.715 56.505 54.840 -0.083 0.000 0.757 534 L CB -0.890 41.124 42.059 -0.075 0.000 0.899 534 L HN 0.205 nan 8.230 nan 0.000 0.434 535 S N -1.304 114.378 115.700 -0.029 0.000 2.414 535 S HA -0.090 4.380 4.470 -0.000 0.000 0.227 535 S C 1.993 176.602 174.600 0.014 0.000 1.022 535 S CA 1.059 59.239 58.200 -0.033 0.000 0.958 535 S CB -0.129 63.083 63.200 0.020 0.000 0.797 535 S HN 0.685 nan 8.310 nan 0.000 0.493 536 S N 1.492 117.203 115.700 0.018 0.000 2.461 536 S HA 0.166 4.636 4.470 -0.000 0.000 0.228 536 S C 1.613 176.232 174.600 0.033 0.000 1.005 536 S CA 0.318 58.566 58.200 0.080 0.000 0.942 536 S CB -0.482 62.706 63.200 -0.019 0.000 0.776 536 S HN 0.385 nan 8.310 nan 0.000 0.514 537 L N 1.597 122.785 121.223 -0.058 0.000 2.395 537 L HA 0.161 4.501 4.340 -0.000 0.000 0.218 537 L C 1.209 178.024 176.870 -0.091 0.000 1.130 537 L CA 0.457 55.254 54.840 -0.071 0.000 0.826 537 L CB -0.294 41.710 42.059 -0.091 0.000 0.941 537 L HN 0.241 nan 8.230 nan 0.000 0.451 538 S N -0.362 115.225 115.700 -0.188 0.000 2.815 538 S HA 0.293 4.763 4.470 -0.000 0.000 0.254 538 S C -0.679 173.546 174.600 -0.625 0.000 1.197 538 S CA -0.125 57.856 58.200 -0.365 0.000 1.216 538 S CB -0.404 62.516 63.200 -0.468 0.000 0.871 538 S HN 0.214 nan 8.310 nan 0.000 0.473 539 Y N 0.000 120.271 120.300 -0.048 0.000 2.660 539 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 539 Y CA 0.000 58.073 58.100 -0.045 0.000 1.940 539 Y CB 0.000 38.431 38.460 -0.048 0.000 1.050 539 Y HN 0.000 nan 8.280 nan 0.000 0.758