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 1n4k_1_A DATA FIRST_RESID 236 DATA SEQUENCE GGDVVRLFHA EQEKFLTCDE HRKKQHVFLR TTGRQSATSA TSSKALWEVE DATA SEQUENCE VVQXXXXXXX XXXXXXLFRF KHLATGHYLA AEVDXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXMVYSL VSVPEGNDIS SIFELDPXXX XXXXXXXXXX DATA SEQUENCE XYVRLRHLCT NTWVHSTNIP IDKEEEKPVM LKIGTSPLKE DKEAFAIVPV DATA SEQUENCE SPAEVRDLDF ANDASKVLGS IAGKLEKGTI TQNERRSVTK LLEDLVYFVT DATA SEQUENCE GGTNSGQDVL EVVFSKPNRE RQKLMREQNI LKQIFKLLQA PFTXXXXXXX DATA SEQUENCE XXXXXXXXXX HAPFRHICRL CYRVLRHSQQ DYRKNQEYIA KQFGFMQKQI DATA SEQUENCE GYDVLAEDTI TALLHNN 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 236 G HA2 0.000 nan 3.960 nan 0.000 0.244 236 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 236 G C 0.000 174.938 174.900 0.063 0.000 0.946 236 G CA 0.000 45.160 45.100 0.100 0.000 0.502 237 G N 1.276 110.109 108.800 0.056 0.000 2.213 237 G HA2 -0.237 3.716 3.960 -0.011 0.000 0.236 237 G HA3 -0.237 3.716 3.960 -0.011 0.000 0.236 237 G C 0.048 174.970 174.900 0.037 0.000 0.991 237 G CA 0.249 45.376 45.100 0.044 0.000 0.629 237 G HN 0.731 nan 8.290 nan 0.000 0.517 238 D N 0.508 120.930 120.400 0.037 0.000 2.372 238 D HA 0.434 5.067 4.640 -0.011 0.000 0.243 238 D C 0.450 176.778 176.300 0.047 0.000 1.121 238 D CA 0.250 54.270 54.000 0.033 0.000 0.898 238 D CB 2.050 42.865 40.800 0.025 0.000 1.202 238 D HN 0.145 nan 8.370 nan 0.000 0.428 239 V N 2.156 122.097 119.914 0.044 0.000 2.435 239 V HA 0.484 4.598 4.120 -0.011 0.000 0.290 239 V C 0.509 176.645 176.094 0.070 0.000 1.030 239 V CA -0.555 61.780 62.300 0.058 0.000 0.881 239 V CB 1.615 33.450 31.823 0.020 0.000 0.983 239 V HN 0.466 nan 8.190 nan 0.000 0.445 240 V N 2.749 122.738 119.914 0.125 0.000 3.202 240 V HA 0.731 4.844 4.120 -0.011 0.000 0.306 240 V C -0.938 175.272 176.094 0.194 0.000 1.283 240 V CA -1.186 61.190 62.300 0.127 0.000 1.065 240 V CB 2.525 34.420 31.823 0.121 0.000 1.079 240 V HN 0.755 nan 8.190 nan 0.000 0.448 241 R N 0.707 121.320 120.500 0.189 0.000 2.589 241 R HA 0.740 5.073 4.340 -0.011 0.000 0.293 241 R C -1.394 175.118 176.300 0.353 0.000 0.963 241 R CA -0.809 55.462 56.100 0.284 0.000 0.905 241 R CB 2.065 32.455 30.300 0.149 0.000 1.144 241 R HN 0.729 nan 8.270 nan 0.000 0.459 242 L N 3.824 125.277 121.223 0.382 0.000 2.277 242 L HA 0.379 4.713 4.340 -0.011 0.000 0.284 242 L C -0.792 176.395 176.870 0.528 0.000 1.028 242 L CA -0.558 54.449 54.840 0.279 0.000 0.835 242 L CB 0.688 42.644 42.059 -0.171 0.000 1.215 242 L HN 0.436 nan 8.230 nan 0.000 0.425 243 F N 3.466 123.560 119.950 0.240 0.000 2.391 243 F HA 0.258 4.778 4.527 -0.012 0.000 0.359 243 F C 0.564 176.281 175.800 -0.138 0.000 1.122 243 F CA -0.431 57.505 58.000 -0.107 0.000 1.120 243 F CB 0.497 39.284 39.000 -0.355 0.000 1.142 243 F HN 0.392 nan 8.300 nan 0.000 0.483 244 H N 6.562 125.122 119.070 -0.851 0.000 2.944 244 H HA 0.249 4.799 4.556 -0.011 0.000 0.278 244 H C 0.830 175.608 175.328 -0.917 0.000 1.083 244 H CA 0.518 55.948 56.048 -1.030 0.000 1.479 244 H CB 1.316 30.532 29.762 -0.910 0.000 1.486 244 H HN 0.940 nan 8.280 nan 0.000 0.493 245 A N 4.776 127.228 122.820 -0.612 0.000 1.873 245 A HA -0.275 4.038 4.320 -0.011 0.000 0.218 245 A C 2.284 179.755 177.584 -0.187 0.000 1.193 245 A CA 2.020 53.923 52.037 -0.222 0.000 0.629 245 A CB -0.322 18.635 19.000 -0.072 0.000 0.826 245 A HN 0.750 nan 8.150 nan 0.000 0.447 246 E N -0.677 119.424 120.200 -0.166 0.000 2.072 246 E HA -0.152 4.191 4.350 -0.011 0.000 0.191 246 E C 2.124 178.698 176.600 -0.044 0.000 0.985 246 E CA 1.511 57.885 56.400 -0.044 0.000 0.801 246 E CB -0.227 29.478 29.700 0.008 0.000 0.750 246 E HN 0.549 nan 8.360 nan 0.000 0.452 247 Q N 0.257 120.054 119.800 -0.005 0.000 2.311 247 Q HA -0.023 4.310 4.340 -0.011 0.000 0.203 247 Q C -0.108 175.728 176.000 -0.274 0.000 0.954 247 Q CA 0.909 56.556 55.803 -0.260 0.000 0.885 247 Q CB 0.266 28.664 28.738 -0.567 0.000 0.963 247 Q HN 0.377 nan 8.270 nan 0.000 0.471 248 E N 0.401 120.342 120.200 -0.432 0.000 2.416 248 E HA -0.181 4.162 4.350 -0.011 0.000 0.249 248 E C -0.753 175.529 176.600 -0.529 0.000 1.124 248 E CA 0.705 56.797 56.400 -0.514 0.000 0.732 248 E CB -1.504 28.166 29.700 -0.050 0.000 1.286 248 E HN 0.375 nan 8.360 nan 0.000 0.394 249 K N -0.293 119.640 120.400 -0.777 0.000 2.469 249 K HA 0.566 4.880 4.320 -0.011 0.000 0.254 249 K C -0.283 176.113 176.600 -0.340 0.000 0.939 249 K CA -0.715 55.363 56.287 -0.349 0.000 0.812 249 K CB 1.277 33.681 32.500 -0.158 0.000 1.301 249 K HN -0.132 nan 8.250 nan 0.000 0.433 250 F N 1.491 121.508 119.950 0.112 0.000 2.375 250 F HA 0.224 4.744 4.527 -0.012 0.000 0.333 250 F C 0.463 176.331 175.800 0.113 0.000 1.104 250 F CA -0.902 57.214 58.000 0.193 0.000 1.149 250 F CB 0.667 39.811 39.000 0.241 0.000 1.190 250 F HN 0.253 nan 8.300 nan 0.000 0.533 251 L N 3.547 124.998 121.223 0.380 0.000 2.369 251 L HA 0.305 4.639 4.340 -0.011 0.000 0.279 251 L C 0.134 177.178 176.870 0.290 0.000 1.108 251 L CA 0.454 55.421 54.840 0.212 0.000 0.852 251 L CB -0.104 41.968 42.059 0.023 0.000 1.169 251 L HN 0.706 nan 8.230 nan 0.000 0.452 252 T N 3.391 117.910 114.554 -0.059 0.000 2.901 252 T HA 0.580 4.923 4.350 -0.011 0.000 0.293 252 T C -0.939 173.470 174.700 -0.485 0.000 1.084 252 T CA -0.703 61.277 62.100 -0.201 0.000 1.008 252 T CB 1.324 70.010 68.868 -0.302 0.000 1.170 252 T HN 0.754 nan 8.240 nan 0.000 0.509 253 C N 2.979 122.035 119.300 -0.406 0.000 2.431 253 C HA 0.860 5.313 4.460 -0.011 0.000 0.321 253 C C -1.307 173.578 174.990 -0.174 0.000 1.202 253 C CA -0.171 58.603 59.018 -0.407 0.000 1.398 253 C CB 0.316 27.502 27.740 -0.924 0.000 2.047 253 C HN 1.060 nan 8.230 nan 0.000 0.465 254 D N 1.966 122.480 120.400 0.190 0.000 2.643 254 D HA 0.316 4.950 4.640 -0.011 0.000 0.283 254 D C -1.514 174.943 176.300 0.261 0.000 1.242 254 D CA -0.300 53.851 54.000 0.252 0.000 0.863 254 D CB 2.067 43.097 40.800 0.384 0.000 1.382 254 D HN 0.776 nan 8.370 nan 0.000 0.444 255 E N 0.473 120.786 120.200 0.187 0.000 2.249 255 E HA 0.411 4.754 4.350 -0.011 0.000 0.280 255 E C -1.317 175.431 176.600 0.246 0.000 1.016 255 E CA -0.414 56.081 56.400 0.157 0.000 0.830 255 E CB 0.811 30.558 29.700 0.079 0.000 1.081 255 E HN 0.402 nan 8.360 nan 0.000 0.395 256 H N 2.927 122.097 119.070 0.165 0.000 2.954 256 H HA 0.250 4.798 4.556 -0.012 0.000 0.361 256 H C -0.604 174.816 175.328 0.154 0.000 1.122 256 H CA -0.383 55.755 56.048 0.149 0.000 1.217 256 H CB 0.903 30.745 29.762 0.133 0.000 1.776 256 H HN 0.678 nan 8.280 nan 0.000 0.533 257 R N 3.570 123.777 120.500 -0.488 0.000 3.641 257 R HA -0.214 4.119 4.340 -0.011 0.000 0.286 257 R C -0.770 175.476 176.300 -0.090 0.000 1.153 257 R CA 1.249 57.173 56.100 -0.292 0.000 0.775 257 R CB -1.510 28.670 30.300 -0.200 0.000 1.215 257 R HN 0.977 nan 8.270 nan 0.000 0.474 258 K N -0.983 119.378 120.400 -0.066 0.000 3.096 258 K HA -0.227 4.086 4.320 -0.011 0.000 0.266 258 K C -0.923 175.665 176.600 -0.020 0.000 1.043 258 K CA 1.826 58.096 56.287 -0.030 0.000 0.758 258 K CB -0.812 31.667 32.500 -0.035 0.000 1.260 258 K HN 0.535 nan 8.250 nan 0.000 0.481 259 K N 0.267 120.651 120.400 -0.027 0.000 2.546 259 K HA 0.253 4.566 4.320 -0.011 0.000 0.264 259 K C -0.833 175.629 176.600 -0.231 0.000 0.937 259 K CA -1.103 55.112 56.287 -0.120 0.000 0.833 259 K CB 1.786 34.193 32.500 -0.156 0.000 1.378 259 K HN -0.099 nan 8.250 nan 0.000 0.432 260 Q N 2.454 122.122 119.800 -0.219 0.000 2.286 260 Q HA 0.260 4.593 4.340 -0.011 0.000 0.257 260 Q C -0.569 175.261 176.000 -0.285 0.000 0.941 260 Q CA 0.197 55.915 55.803 -0.142 0.000 0.912 260 Q CB 0.897 29.632 28.738 -0.005 0.000 1.192 260 Q HN 0.485 nan 8.270 nan 0.000 0.410 261 H N 0.111 119.301 119.070 0.199 0.000 2.821 261 H HA 0.493 5.042 4.556 -0.012 0.000 0.373 261 H C -0.757 174.776 175.328 0.342 0.000 1.165 261 H CA -0.658 55.545 56.048 0.258 0.000 1.154 261 H CB 1.890 31.801 29.762 0.249 0.000 1.765 261 H HN 0.226 nan 8.280 nan 0.000 0.549 262 V N 3.998 124.170 119.914 0.429 0.000 2.513 262 V HA 0.462 4.575 4.120 -0.011 0.000 0.299 262 V C -0.551 175.754 176.094 0.353 0.000 1.035 262 V CA -0.501 61.953 62.300 0.258 0.000 0.889 262 V CB 0.814 32.740 31.823 0.172 0.000 0.988 262 V HN 0.696 nan 8.190 nan 0.000 0.440 263 F N 2.545 122.571 119.950 0.125 0.000 2.858 263 F HA 0.689 5.210 4.527 -0.010 0.000 0.319 263 F C -1.778 174.078 175.800 0.093 0.000 1.166 263 F CA -1.420 56.630 58.000 0.082 0.000 0.899 263 F CB 1.295 40.323 39.000 0.046 0.000 1.332 263 F HN 0.215 nan 8.300 nan 0.000 0.461 264 L N 2.489 123.857 121.223 0.242 0.000 2.275 264 L HA 0.558 4.892 4.340 -0.011 0.000 0.288 264 L C -0.106 176.946 176.870 0.303 0.000 1.046 264 L CA -0.680 54.238 54.840 0.131 0.000 0.805 264 L CB 1.636 43.691 42.059 -0.007 0.000 1.193 264 L HN 0.703 nan 8.230 nan 0.000 0.426 265 R N 1.870 122.527 120.500 0.261 0.000 2.229 265 R HA 0.308 4.641 4.340 -0.011 0.000 0.328 265 R C -0.617 175.799 176.300 0.193 0.000 1.009 265 R CA -0.405 55.900 56.100 0.342 0.000 0.864 265 R CB 1.070 31.595 30.300 0.374 0.000 1.085 265 R HN 0.530 nan 8.270 nan 0.000 0.453 266 T N 3.048 117.686 114.554 0.140 0.000 2.851 266 T HA 0.087 4.430 4.350 -0.011 0.000 0.298 266 T C -0.027 174.735 174.700 0.103 0.000 0.977 266 T CA 0.183 62.332 62.100 0.081 0.000 1.126 266 T CB 1.276 70.167 68.868 0.038 0.000 0.916 266 T HN 0.535 nan 8.240 nan 0.000 0.529 267 T N 1.223 115.839 114.554 0.102 0.000 2.888 267 T HA 0.569 4.912 4.350 -0.011 0.000 0.284 267 T C 1.301 176.050 174.700 0.082 0.000 1.017 267 T CA -0.466 61.701 62.100 0.112 0.000 1.022 267 T CB 1.149 70.109 68.868 0.153 0.000 1.013 267 T HN 0.610 nan 8.240 nan 0.000 0.465 268 G N 2.823 111.670 108.800 0.077 0.000 2.939 268 G HA2 0.137 4.090 3.960 -0.011 0.000 0.210 268 G HA3 0.137 4.090 3.960 -0.011 0.000 0.210 268 G C 0.666 175.603 174.900 0.062 0.000 1.160 268 G CA -0.221 44.915 45.100 0.061 0.000 0.770 268 G HN 0.645 nan 8.290 nan 0.000 0.543 269 R N -0.028 120.517 120.500 0.075 0.000 2.774 269 R HA 0.194 4.527 4.340 -0.011 0.000 0.269 269 R C 0.515 176.851 176.300 0.061 0.000 1.068 269 R CA 0.192 56.334 56.100 0.070 0.000 1.180 269 R CB 0.404 30.755 30.300 0.084 0.000 1.077 269 R HN 0.186 nan 8.270 nan 0.000 0.513 270 Q N 0.096 119.926 119.800 0.050 0.000 2.211 270 Q HA 0.112 4.445 4.340 -0.011 0.000 0.231 270 Q C -0.506 175.519 176.000 0.042 0.000 0.865 270 Q CA 0.072 55.900 55.803 0.041 0.000 0.997 270 Q CB 0.954 29.711 28.738 0.031 0.000 1.101 270 Q HN 0.322 nan 8.270 nan 0.000 0.468 271 S N -0.640 115.093 115.700 0.054 0.000 2.397 271 S HA 0.413 4.876 4.470 -0.011 0.000 0.190 271 S C 0.507 175.153 174.600 0.077 0.000 1.100 271 S CA -0.043 58.187 58.200 0.049 0.000 1.150 271 S CB 0.510 63.730 63.200 0.033 0.000 1.302 271 S HN 0.353 nan 8.310 nan 0.000 0.417 272 A N 2.691 125.571 122.820 0.099 0.000 1.971 272 A HA -0.161 4.153 4.320 -0.011 0.000 0.222 272 A C 2.111 179.788 177.584 0.155 0.000 1.182 272 A CA 2.741 54.881 52.037 0.172 0.000 0.649 272 A CB -1.446 17.723 19.000 0.283 0.000 0.818 272 A HN 1.158 nan 8.150 nan 0.000 0.458 273 T N -3.125 111.415 114.554 -0.024 0.000 3.113 273 T HA 0.060 4.403 4.350 -0.011 0.000 0.263 273 T C 1.531 176.331 174.700 0.167 0.000 1.143 273 T CA 1.218 63.303 62.100 -0.025 0.000 1.090 273 T CB -0.098 68.652 68.868 -0.197 0.000 0.922 273 T HN 0.296 nan 8.240 nan 0.000 0.521 274 S N 1.269 117.048 115.700 0.132 0.000 2.528 274 S HA 0.422 4.885 4.470 -0.011 0.000 0.219 274 S C 1.500 176.172 174.600 0.120 0.000 0.985 274 S CA 0.073 58.329 58.200 0.093 0.000 0.914 274 S CB -0.062 63.171 63.200 0.055 0.000 0.776 274 S HN 0.711 nan 8.310 nan 0.000 0.526 275 A N 3.174 126.131 122.820 0.229 0.000 3.077 275 A HA 0.334 4.647 4.320 -0.011 0.000 0.255 275 A C 0.707 178.367 177.584 0.127 0.000 1.728 275 A CA -0.492 51.675 52.037 0.217 0.000 1.383 275 A CB -0.977 18.204 19.000 0.302 0.000 1.097 275 A HN 0.315 nan 8.150 nan 0.000 0.634 276 T N -0.921 113.620 114.554 -0.021 0.000 2.728 276 T HA 0.512 4.855 4.350 -0.011 0.000 0.296 276 T C 0.009 174.631 174.700 -0.130 0.000 0.940 276 T CA -0.299 61.679 62.100 -0.203 0.000 1.013 276 T CB 1.111 69.868 68.868 -0.185 0.000 0.912 276 T HN 0.364 nan 8.240 nan 0.000 0.484 277 S N 2.166 117.771 115.700 -0.158 0.000 2.503 277 S HA 0.437 4.900 4.470 -0.011 0.000 0.301 277 S C 1.450 175.980 174.600 -0.116 0.000 1.087 277 S CA -0.301 57.849 58.200 -0.082 0.000 1.042 277 S CB 1.380 64.569 63.200 -0.018 0.000 1.043 277 S HN 0.891 nan 8.310 nan 0.000 0.489 278 S N 3.871 119.518 115.700 -0.090 0.000 2.469 278 S HA -0.050 4.413 4.470 -0.011 0.000 0.238 278 S C 1.130 175.628 174.600 -0.171 0.000 0.998 278 S CA 0.779 58.905 58.200 -0.123 0.000 0.957 278 S CB -0.433 62.714 63.200 -0.089 0.000 0.764 278 S HN 0.781 nan 8.310 nan 0.000 0.514 279 K N 0.972 121.313 120.400 -0.098 0.000 2.487 279 K HA 0.322 4.635 4.320 -0.011 0.000 0.192 279 K C 1.246 177.832 176.600 -0.023 0.000 1.027 279 K CA 0.523 56.798 56.287 -0.021 0.000 1.054 279 K CB 0.006 32.538 32.500 0.052 0.000 0.824 279 K HN 0.505 nan 8.250 nan 0.000 0.510 280 A N 0.620 123.361 122.820 -0.131 0.000 2.503 280 A HA 0.242 4.556 4.320 -0.011 0.000 0.263 280 A C 0.136 177.614 177.584 -0.176 0.000 1.258 280 A CA -0.373 51.611 52.037 -0.090 0.000 0.936 280 A CB 0.258 19.223 19.000 -0.058 0.000 1.070 280 A HN 0.091 nan 8.150 nan 0.000 0.522 281 L N 0.470 121.487 121.223 -0.344 0.000 2.290 281 L HA 0.375 4.708 4.340 -0.011 0.000 0.284 281 L C -0.912 175.689 176.870 -0.449 0.000 1.078 281 L CA -0.313 54.362 54.840 -0.275 0.000 0.815 281 L CB 0.577 42.493 42.059 -0.237 0.000 1.162 281 L HN 0.428 nan 8.230 nan 0.000 0.435 282 W N 2.164 123.467 121.300 0.006 0.000 2.702 282 W HA 0.440 5.093 4.660 -0.011 0.000 0.331 282 W C -0.088 176.468 176.519 0.062 0.000 1.049 282 W CA -0.517 56.864 57.345 0.060 0.000 1.230 282 W CB 1.420 30.949 29.460 0.115 0.000 1.408 282 W HN 0.356 nan 8.180 nan 0.000 0.492 283 E N 2.119 122.466 120.200 0.246 0.000 2.134 283 E HA 0.422 4.765 4.350 -0.011 0.000 0.278 283 E C -0.917 175.771 176.600 0.146 0.000 0.959 283 E CA -0.502 55.980 56.400 0.138 0.000 0.783 283 E CB 1.193 30.918 29.700 0.042 0.000 1.095 283 E HN 0.273 nan 8.360 nan 0.000 0.399 284 V N 4.557 124.520 119.914 0.082 0.000 2.555 284 V HA 0.138 4.252 4.120 -0.011 0.000 0.286 284 V C 0.095 176.190 176.094 0.002 0.000 1.044 284 V CA 0.119 62.378 62.300 -0.069 0.000 1.026 284 V CB 1.101 32.842 31.823 -0.137 0.000 0.981 284 V HN 0.741 nan 8.190 nan 0.000 0.480 285 E N 2.337 122.540 120.200 0.005 0.000 2.199 285 E HA 0.450 4.793 4.350 -0.011 0.000 0.265 285 E C -0.871 175.821 176.600 0.153 0.000 0.882 285 E CA -0.743 55.716 56.400 0.099 0.000 0.759 285 E CB 2.329 32.116 29.700 0.144 0.000 1.148 285 E HN 0.649 nan 8.360 nan 0.000 0.412 286 V N 1.715 121.704 119.914 0.125 0.000 2.427 286 V HA 0.104 4.217 4.120 -0.011 0.000 0.268 286 V C 1.018 177.072 176.094 -0.066 0.000 1.046 286 V CA -0.365 61.941 62.300 0.009 0.000 0.970 286 V CB 0.750 32.575 31.823 0.003 0.000 1.001 286 V HN 0.554 nan 8.190 nan 0.000 0.476 287 V N 2.888 122.717 119.914 -0.141 0.000 2.270 287 V HA 0.002 4.115 4.120 -0.011 0.000 0.245 287 V C 0.985 177.011 176.094 -0.114 0.000 1.043 287 V CA 2.062 64.296 62.300 -0.109 0.000 1.014 287 V CB -0.469 31.280 31.823 -0.123 0.000 0.645 287 V HN 1.103 nan 8.190 nan 0.000 0.447 303 F N 0.751 120.677 119.950 -0.040 0.000 2.599 303 F HA 0.749 5.270 4.527 -0.011 0.000 0.311 303 F C 0.140 175.855 175.800 -0.142 0.000 1.076 303 F CA -0.581 57.327 58.000 -0.152 0.000 0.937 303 F CB 1.821 40.669 39.000 -0.254 0.000 1.282 303 F HN -0.201 nan 8.300 nan 0.000 0.460 304 R N 1.195 121.672 120.500 -0.037 0.000 2.744 304 R HA 0.692 5.026 4.340 -0.011 0.000 0.279 304 R C -2.102 174.064 176.300 -0.223 0.000 0.977 304 R CA -0.764 55.374 56.100 0.065 0.000 0.906 304 R CB 1.757 32.176 30.300 0.199 0.000 1.197 304 R HN 0.548 nan 8.270 nan 0.000 0.463 305 F N 2.128 122.267 119.950 0.316 0.000 2.460 305 F HA 0.387 4.907 4.527 -0.011 0.000 0.341 305 F C 0.150 176.150 175.800 0.332 0.000 1.130 305 F CA -0.671 57.467 58.000 0.229 0.000 0.962 305 F CB 1.723 40.675 39.000 -0.080 0.000 1.171 305 F HN 0.136 nan 8.300 nan 0.000 0.436 306 K N 2.654 123.223 120.400 0.283 0.000 2.234 306 K HA 0.213 4.526 4.320 -0.011 0.000 0.277 306 K C -0.749 175.892 176.600 0.069 0.000 1.038 306 K CA -0.722 55.478 56.287 -0.145 0.000 0.888 306 K CB 0.469 32.726 32.500 -0.405 0.000 1.091 306 K HN 0.662 nan 8.250 nan 0.000 0.467 307 H N 4.832 123.810 119.070 -0.152 0.000 3.086 307 H HA 0.021 4.570 4.556 -0.012 0.000 0.265 307 H C 0.842 175.941 175.328 -0.380 0.000 1.092 307 H CA -0.189 55.514 56.048 -0.575 0.000 1.487 307 H CB 0.501 29.894 29.762 -0.615 0.000 1.514 307 H HN 0.658 nan 8.280 nan 0.000 0.497 308 L N 4.597 125.451 121.223 -0.614 0.000 2.079 308 L HA -0.125 4.208 4.340 -0.011 0.000 0.210 308 L C 2.212 178.788 176.870 -0.490 0.000 1.081 308 L CA 2.123 56.697 54.840 -0.443 0.000 0.752 308 L CB -0.896 40.966 42.059 -0.329 0.000 0.896 308 L HN 0.852 nan 8.230 nan 0.000 0.433 309 A N -2.272 120.062 122.820 -0.811 0.000 2.119 309 A HA -0.068 4.246 4.320 -0.011 0.000 0.217 309 A C 2.005 179.390 177.584 -0.332 0.000 1.153 309 A CA 1.692 53.411 52.037 -0.531 0.000 0.692 309 A CB -0.605 18.091 19.000 -0.508 0.000 0.799 309 A HN 0.529 nan 8.150 nan 0.000 0.458 310 T N -7.179 107.193 114.554 -0.303 0.000 3.009 310 T HA 0.428 4.771 4.350 -0.011 0.000 0.267 310 T C 1.413 176.048 174.700 -0.109 0.000 0.942 310 T CA 1.018 63.012 62.100 -0.177 0.000 0.883 310 T CB 0.291 69.031 68.868 -0.213 0.000 1.192 310 T HN 1.612 nan 8.240 nan 0.000 0.524 311 G N 1.366 110.117 108.800 -0.082 0.000 2.205 311 G HA2 -0.258 3.695 3.960 -0.011 0.000 0.261 311 G HA3 -0.258 3.695 3.960 -0.011 0.000 0.261 311 G C 0.073 175.061 174.900 0.146 0.000 0.980 311 G CA 0.422 45.527 45.100 0.010 0.000 0.632 311 G HN 0.807 nan 8.290 nan 0.000 0.533 312 H N -1.303 117.789 119.070 0.036 0.000 2.581 312 H HA 0.545 5.094 4.556 -0.011 0.000 0.369 312 H C -0.236 175.147 175.328 0.092 0.000 1.351 312 H CA -0.110 56.025 56.048 0.146 0.000 1.434 312 H CB 0.587 30.448 29.762 0.165 0.000 1.558 312 H HN 0.208 nan 8.280 nan 0.000 0.608 313 Y N -0.047 120.465 120.300 0.353 0.000 2.509 313 Y HA 0.167 4.710 4.550 -0.011 0.000 0.341 313 Y C -0.258 175.876 175.900 0.390 0.000 1.038 313 Y CA -0.962 57.360 58.100 0.370 0.000 1.089 313 Y CB 1.174 39.791 38.460 0.262 0.000 1.241 313 Y HN 0.336 nan 8.280 nan 0.000 0.468 314 L N 2.438 124.007 121.223 0.577 0.000 2.416 314 L HA 0.656 4.990 4.340 -0.011 0.000 0.272 314 L C -0.198 176.944 176.870 0.454 0.000 1.161 314 L CA 0.394 55.442 54.840 0.346 0.000 0.845 314 L CB -0.171 41.837 42.059 -0.085 0.000 1.119 314 L HN 0.784 nan 8.230 nan 0.000 0.464 315 A N 3.576 126.606 122.820 0.350 0.000 2.515 315 A HA 0.991 5.304 4.320 -0.011 0.000 0.299 315 A C -1.638 176.018 177.584 0.119 0.000 1.179 315 A CA -0.198 52.010 52.037 0.284 0.000 0.656 315 A CB 0.907 20.027 19.000 0.201 0.000 1.306 315 A HN 1.362 nan 8.150 nan 0.000 0.459 316 A N -0.086 122.663 122.820 -0.118 0.000 2.520 316 A HA 0.790 5.103 4.320 -0.011 0.000 0.298 316 A C -0.985 176.605 177.584 0.011 0.000 1.051 316 A CA 0.218 52.152 52.037 -0.170 0.000 0.690 316 A CB 1.174 19.805 19.000 -0.615 0.000 1.281 316 A HN 1.439 nan 8.150 nan 0.000 0.402 317 E N 0.093 120.391 120.200 0.163 0.000 2.430 317 E HA 0.578 4.922 4.350 -0.011 0.000 0.279 317 E C -0.536 176.240 176.600 0.292 0.000 1.003 317 E CA -1.105 55.452 56.400 0.261 0.000 0.801 317 E CB 1.401 31.199 29.700 0.163 0.000 1.313 317 E HN 1.300 nan 8.360 nan 0.000 0.459 318 V N -0.072 119.987 119.914 0.242 0.000 2.584 318 V HA 0.050 4.163 4.120 -0.011 0.000 0.303 318 V C 0.268 176.382 176.094 0.033 0.000 1.035 318 V CA 0.141 62.450 62.300 0.015 0.000 1.172 318 V CB 0.520 32.314 31.823 -0.047 0.000 0.896 318 V HN 0.799 nan 8.190 nan 0.000 0.486 352 V N 0.211 120.120 119.914 -0.009 0.000 3.307 352 V HA 0.202 4.316 4.120 -0.011 0.000 0.244 352 V C -0.234 175.685 176.094 -0.292 0.000 1.196 352 V CA 0.768 62.938 62.300 -0.217 0.000 1.132 352 V CB 0.163 31.723 31.823 -0.438 0.000 0.875 352 V HN 0.713 nan 8.190 nan 0.000 0.468 353 Y N 1.171 121.514 120.300 0.070 0.000 2.453 353 Y HA 0.674 5.218 4.550 -0.011 0.000 0.326 353 Y C 0.502 176.445 175.900 0.072 0.000 1.186 353 Y CA -0.679 57.463 58.100 0.069 0.000 1.200 353 Y CB 1.471 39.976 38.460 0.074 0.000 1.247 353 Y HN 0.083 nan 8.280 nan 0.000 0.482 354 S N 0.855 116.694 115.700 0.231 0.000 2.541 354 S HA 0.617 5.080 4.470 -0.011 0.000 0.280 354 S C -1.400 173.287 174.600 0.145 0.000 1.112 354 S CA -0.898 57.403 58.200 0.168 0.000 0.925 354 S CB 1.242 64.525 63.200 0.139 0.000 1.067 354 S HN 0.443 nan 8.310 nan 0.000 0.479 355 L N 2.759 124.057 121.223 0.126 0.000 2.456 355 L HA 0.563 4.896 4.340 -0.011 0.000 0.272 355 L C 0.352 177.303 176.870 0.135 0.000 1.189 355 L CA 0.487 55.388 54.840 0.102 0.000 0.846 355 L CB 0.918 43.009 42.059 0.053 0.000 1.111 355 L HN 0.816 nan 8.230 nan 0.000 0.475 356 V N -0.593 119.406 119.914 0.141 0.000 3.165 356 V HA 0.782 4.895 4.120 -0.011 0.000 0.309 356 V C -0.558 175.651 176.094 0.191 0.000 1.267 356 V CA -0.836 61.564 62.300 0.168 0.000 1.067 356 V CB 1.849 33.763 31.823 0.151 0.000 1.082 356 V HN 0.637 nan 8.190 nan 0.000 0.451 357 S N 0.348 116.167 115.700 0.198 0.000 2.472 357 S HA 0.846 5.309 4.470 -0.011 0.000 0.303 357 S C -0.665 174.071 174.600 0.227 0.000 1.099 357 S CA -0.014 58.337 58.200 0.251 0.000 1.077 357 S CB 1.087 64.428 63.200 0.235 0.000 1.031 357 S HN 2.147 nan 8.310 nan 0.000 0.487 358 V N 3.463 123.516 119.914 0.233 0.000 2.789 358 V HA 0.633 4.746 4.120 -0.011 0.000 0.311 358 V C -2.419 173.643 176.094 -0.054 0.000 1.073 358 V CA -2.210 60.147 62.300 0.095 0.000 0.921 358 V CB 1.185 33.073 31.823 0.108 0.000 1.009 358 V HN 0.575 nan 8.190 nan 0.000 0.426 359 P HA -0.090 nan 4.420 nan 0.000 0.216 359 P C 0.230 177.485 177.300 -0.076 0.000 1.157 359 P CA 1.639 64.463 63.100 -0.460 0.000 0.880 359 P CB 0.233 31.778 31.700 -0.258 0.000 0.791 360 E N -2.424 117.775 120.200 -0.002 0.000 2.359 360 E HA 0.535 4.878 4.350 -0.011 0.000 0.266 360 E C 0.031 176.502 176.600 -0.215 0.000 0.920 360 E CA -0.846 55.552 56.400 -0.003 0.000 0.788 360 E CB 1.426 31.100 29.700 -0.043 0.000 1.279 360 E HN -0.151 nan 8.360 nan 0.000 0.438 361 G N 1.110 109.522 108.800 -0.647 0.000 4.699 361 G HA2 0.089 4.042 3.960 -0.011 0.000 0.308 361 G HA3 0.089 4.042 3.960 -0.011 0.000 0.308 361 G C -0.137 174.499 174.900 -0.440 0.000 1.399 361 G CA -0.241 44.264 45.100 -0.992 0.000 1.221 361 G HN 0.299 nan 8.290 nan 0.000 0.596 362 N N 0.129 118.685 118.700 -0.240 0.000 2.606 362 N HA 0.003 4.737 4.740 -0.011 0.000 0.208 362 N C 0.182 175.628 175.510 -0.107 0.000 1.046 362 N CA -0.009 52.956 53.050 -0.143 0.000 0.891 362 N CB 0.384 38.813 38.487 -0.097 0.000 1.344 362 N HN 0.296 nan 8.380 nan 0.000 0.437 363 D N 1.278 121.625 120.400 -0.089 0.000 2.370 363 D HA -0.023 4.610 4.640 -0.011 0.000 0.235 363 D C 1.250 177.507 176.300 -0.073 0.000 1.228 363 D CA 0.104 54.067 54.000 -0.063 0.000 0.884 363 D CB 1.205 41.985 40.800 -0.034 0.000 1.201 363 D HN -0.026 nan 8.370 nan 0.000 0.456 364 I N 0.435 120.958 120.570 -0.078 0.000 3.419 364 I HA -0.166 3.998 4.170 -0.011 0.000 0.286 364 I C 2.349 178.386 176.117 -0.135 0.000 1.268 364 I CA 0.546 61.778 61.300 -0.113 0.000 1.414 364 I CB -0.449 37.473 38.000 -0.131 0.000 1.074 364 I HN 0.278 nan 8.210 nan 0.000 0.457 365 S N -0.383 115.279 115.700 -0.063 0.000 2.507 365 S HA -0.081 4.383 4.470 -0.011 0.000 0.235 365 S C 1.740 176.415 174.600 0.124 0.000 0.988 365 S CA 0.861 59.091 58.200 0.050 0.000 0.944 365 S CB -0.692 62.563 63.200 0.092 0.000 0.762 365 S HN 0.498 nan 8.310 nan 0.000 0.526 366 S N 0.411 116.141 115.700 0.051 0.000 2.582 366 S HA 0.440 4.903 4.470 -0.011 0.000 0.234 366 S C 0.170 174.869 174.600 0.166 0.000 0.961 366 S CA -0.763 57.537 58.200 0.167 0.000 0.953 366 S CB -0.577 62.726 63.200 0.171 0.000 0.800 366 S HN 0.506 nan 8.310 nan 0.000 0.471 367 I N 2.028 122.564 120.570 -0.056 0.000 2.336 367 I HA 0.495 4.658 4.170 -0.011 0.000 0.292 367 I C -0.881 175.123 176.117 -0.188 0.000 0.991 367 I CA -0.730 60.550 61.300 -0.034 0.000 1.227 367 I CB 1.070 39.006 38.000 -0.106 0.000 1.366 367 I HN 0.115 nan 8.210 nan 0.000 0.466 368 F N 3.666 123.693 119.950 0.130 0.000 2.579 368 F HA 0.472 4.993 4.527 -0.011 0.000 0.324 368 F C 0.177 176.049 175.800 0.120 0.000 1.058 368 F CA -0.766 57.319 58.000 0.142 0.000 0.944 368 F CB 1.671 40.822 39.000 0.252 0.000 1.245 368 F HN 0.360 nan 8.300 nan 0.000 0.477 369 E N 2.120 122.468 120.200 0.246 0.000 2.187 369 E HA 0.495 4.839 4.350 -0.011 0.000 0.268 369 E C -1.697 175.037 176.600 0.223 0.000 0.896 369 E CA -0.561 55.937 56.400 0.164 0.000 0.766 369 E CB 1.300 30.991 29.700 -0.014 0.000 1.142 369 E HN 0.572 nan 8.360 nan 0.000 0.408 370 L N 4.102 125.513 121.223 0.314 0.000 2.275 370 L HA 0.333 4.666 4.340 -0.011 0.000 0.288 370 L C -0.163 176.857 176.870 0.250 0.000 1.046 370 L CA -0.424 54.584 54.840 0.281 0.000 0.805 370 L CB 1.047 43.283 42.059 0.295 0.000 1.193 370 L HN 0.545 nan 8.230 nan 0.000 0.426 371 D N 6.342 126.911 120.400 0.281 0.000 2.446 371 D HA 0.295 4.929 4.640 -0.011 0.000 0.251 371 D C -2.408 174.045 176.300 0.255 0.000 1.137 371 D CA -1.421 52.761 54.000 0.303 0.000 0.890 371 D CB 1.998 43.096 40.800 0.497 0.000 1.071 371 D HN 0.209 nan 8.370 nan 0.000 0.528 388 V N 0.259 120.323 119.914 0.251 0.000 2.971 388 V HA 0.784 4.897 4.120 -0.011 0.000 0.309 388 V C -0.942 175.310 176.094 0.264 0.000 1.130 388 V CA -1.332 61.100 62.300 0.220 0.000 0.964 388 V CB 2.430 34.352 31.823 0.164 0.000 1.029 388 V HN 0.727 nan 8.190 nan 0.000 0.427 389 R N 2.254 122.931 120.500 0.295 0.000 2.540 389 R HA 0.778 5.111 4.340 -0.011 0.000 0.287 389 R C -1.570 174.956 176.300 0.378 0.000 0.980 389 R CA -0.783 55.552 56.100 0.391 0.000 0.966 389 R CB 1.720 32.291 30.300 0.451 0.000 1.106 389 R HN 0.607 nan 8.270 nan 0.000 0.480 390 L N 2.285 123.700 121.223 0.320 0.000 2.305 390 L HA 0.441 4.774 4.340 -0.011 0.000 0.284 390 L C 0.068 177.031 176.870 0.154 0.000 1.013 390 L CA -0.128 54.813 54.840 0.168 0.000 0.819 390 L CB 1.311 43.303 42.059 -0.111 0.000 1.227 390 L HN 0.401 nan 8.230 nan 0.000 0.417 391 R N 1.927 122.380 120.500 -0.079 0.000 2.338 391 R HA 0.276 4.609 4.340 -0.011 0.000 0.317 391 R C -0.543 175.672 176.300 -0.142 0.000 0.968 391 R CA -0.610 55.204 56.100 -0.476 0.000 0.849 391 R CB 0.717 30.347 30.300 -1.118 0.000 1.128 391 R HN 0.723 nan 8.270 nan 0.000 0.448 392 H N 6.130 125.023 119.070 -0.294 0.000 3.004 392 H HA -0.014 4.536 4.556 -0.011 0.000 0.267 392 H C 1.091 176.149 175.328 -0.449 0.000 1.165 392 H CA -0.496 55.249 56.048 -0.505 0.000 1.450 392 H CB 0.969 30.462 29.762 -0.449 0.000 1.488 392 H HN 0.602 nan 8.280 nan 0.000 0.478 393 L N 5.704 126.608 121.223 -0.532 0.000 1.976 393 L HA -0.310 4.024 4.340 -0.011 0.000 0.223 393 L C 2.730 179.277 176.870 -0.539 0.000 1.081 393 L CA 2.210 56.779 54.840 -0.451 0.000 0.784 393 L CB -1.370 40.484 42.059 -0.340 0.000 0.896 393 L HN 0.778 nan 8.230 nan 0.000 0.438 394 C N -0.667 118.189 119.300 -0.741 0.000 2.369 394 C HA -0.282 4.171 4.460 -0.011 0.000 0.273 394 C C 2.843 177.534 174.990 -0.498 0.000 1.172 394 C CA 2.508 61.157 59.018 -0.616 0.000 1.791 394 C CB -1.390 25.927 27.740 -0.705 0.000 2.086 394 C HN 0.837 nan 8.230 nan 0.000 0.459 395 T N -3.698 110.479 114.554 -0.629 0.000 3.023 395 T HA 0.131 4.474 4.350 -0.011 0.000 0.253 395 T C 0.726 175.268 174.700 -0.263 0.000 1.038 395 T CA 0.922 62.772 62.100 -0.417 0.000 0.962 395 T CB -0.815 67.611 68.868 -0.737 0.000 1.018 395 T HN 0.793 nan 8.240 nan 0.000 0.521 396 N N 1.497 120.018 118.700 -0.298 0.000 2.754 396 N HA -0.177 4.556 4.740 -0.011 0.000 0.248 396 N C -0.503 174.911 175.510 -0.160 0.000 1.093 396 N CA 0.579 53.495 53.050 -0.222 0.000 0.699 396 N CB -1.170 37.249 38.487 -0.113 0.000 1.016 396 N HN 0.807 nan 8.380 nan 0.000 0.552 397 T N -2.806 111.643 114.554 -0.175 0.000 2.950 397 T HA 0.685 5.028 4.350 -0.011 0.000 0.288 397 T C -0.442 174.204 174.700 -0.090 0.000 1.035 397 T CA -0.689 61.412 62.100 0.002 0.000 1.028 397 T CB 0.999 69.925 68.868 0.098 0.000 1.109 397 T HN 0.291 nan 8.240 nan 0.000 0.514 398 W N 0.577 121.965 121.300 0.146 0.000 2.529 398 W HA 0.562 5.215 4.660 -0.012 0.000 0.321 398 W C -0.553 176.100 176.519 0.224 0.000 1.047 398 W CA -1.129 56.324 57.345 0.180 0.000 1.216 398 W CB 1.082 30.638 29.460 0.160 0.000 1.357 398 W HN 0.519 nan 8.180 nan 0.000 0.489 399 V N 3.764 123.931 119.914 0.421 0.000 2.539 399 V HA -0.126 3.987 4.120 -0.011 0.000 0.300 399 V C -0.145 176.217 176.094 0.447 0.000 1.019 399 V CA 0.766 63.283 62.300 0.361 0.000 1.160 399 V CB -0.920 31.048 31.823 0.242 0.000 0.901 399 V HN 0.556 nan 8.190 nan 0.000 0.481 400 H N 3.114 122.346 119.070 0.271 0.000 2.679 400 H HA 0.568 5.117 4.556 -0.011 0.000 0.360 400 H C 0.144 175.567 175.328 0.159 0.000 1.105 400 H CA -0.107 56.074 56.048 0.221 0.000 1.196 400 H CB 1.676 31.544 29.762 0.176 0.000 1.636 400 H HN 0.753 nan 8.280 nan 0.000 0.531 401 S N 2.740 118.291 115.700 -0.247 0.000 2.645 401 S HA 0.611 5.074 4.470 -0.011 0.000 0.266 401 S C 0.003 174.535 174.600 -0.114 0.000 1.258 401 S CA 0.046 58.111 58.200 -0.226 0.000 0.990 401 S CB 1.488 64.346 63.200 -0.570 0.000 0.967 401 S HN 0.862 nan 8.310 nan 0.000 0.556 402 T N -1.544 112.968 114.554 -0.069 0.000 2.816 402 T HA 0.500 4.844 4.350 -0.011 0.000 0.299 402 T C -0.462 174.212 174.700 -0.043 0.000 1.230 402 T CA -1.017 61.080 62.100 -0.005 0.000 1.007 402 T CB 1.171 70.070 68.868 0.051 0.000 1.289 402 T HN 0.495 nan 8.240 nan 0.000 0.508 403 N N 0.162 118.848 118.700 -0.024 0.000 2.214 403 N HA 0.273 5.006 4.740 -0.011 0.000 0.214 403 N C -0.152 175.342 175.510 -0.026 0.000 1.132 403 N CA -0.105 52.924 53.050 -0.035 0.000 0.856 403 N CB 0.254 38.722 38.487 -0.031 0.000 1.020 403 N HN 0.631 nan 8.380 nan 0.000 0.509 404 I N 4.005 124.566 120.570 -0.015 0.000 2.406 404 I HA 0.103 4.266 4.170 -0.011 0.000 0.293 404 I C -1.952 174.141 176.117 -0.041 0.000 1.101 404 I CA -1.319 59.969 61.300 -0.019 0.000 1.334 404 I CB 0.658 38.656 38.000 -0.002 0.000 1.421 404 I HN -0.252 nan 8.210 nan 0.000 0.513 405 P HA 0.197 nan 4.420 nan 0.000 0.278 405 P C 0.487 177.702 177.300 -0.141 0.000 1.238 405 P CA -0.129 62.908 63.100 -0.105 0.000 0.794 405 P CB 1.891 33.533 31.700 -0.096 0.000 0.955 406 I N 1.069 121.496 120.570 -0.237 0.000 2.731 406 I HA -0.039 4.124 4.170 -0.011 0.000 0.260 406 I C 0.700 176.631 176.117 -0.309 0.000 1.138 406 I CA 0.758 61.875 61.300 -0.306 0.000 1.461 406 I CB -0.305 37.400 38.000 -0.492 0.000 1.128 406 I HN 0.312 nan 8.210 nan 0.000 0.438 407 D N 1.752 121.901 120.400 -0.419 0.000 2.741 407 D HA 0.038 4.671 4.640 -0.011 0.000 0.233 407 D C 0.954 177.175 176.300 -0.132 0.000 1.160 407 D CA -0.190 53.578 54.000 -0.387 0.000 1.003 407 D CB 0.217 40.640 40.800 -0.628 0.000 1.064 407 D HN 0.054 nan 8.370 nan 0.000 0.503 408 K N 1.528 121.893 120.400 -0.058 0.000 1.978 408 K HA -0.209 4.104 4.320 -0.011 0.000 0.214 408 K C 1.541 178.138 176.600 -0.004 0.000 1.049 408 K CA 1.506 57.776 56.287 -0.029 0.000 0.939 408 K CB -0.409 32.084 32.500 -0.013 0.000 0.721 408 K HN 0.301 nan 8.250 nan 0.000 0.441 409 E N 1.803 122.020 120.200 0.027 0.000 2.169 409 E HA -0.166 4.177 4.350 -0.011 0.000 0.202 409 E C 0.417 177.033 176.600 0.026 0.000 1.016 409 E CA 1.092 57.510 56.400 0.030 0.000 0.817 409 E CB -0.441 29.286 29.700 0.046 0.000 0.736 409 E HN 0.310 nan 8.360 nan 0.000 0.462 410 E N 1.431 121.647 120.200 0.028 0.000 2.413 410 E HA -0.001 4.343 4.350 -0.011 0.000 0.263 410 E C -0.013 176.586 176.600 -0.001 0.000 1.015 410 E CA 0.045 56.455 56.400 0.017 0.000 0.916 410 E CB 0.402 30.101 29.700 -0.002 0.000 0.947 410 E HN 0.311 nan 8.360 nan 0.000 0.440 411 E N 2.378 122.582 120.200 0.006 0.000 2.290 411 E HA -0.019 4.325 4.350 -0.011 0.000 0.277 411 E C -0.397 176.200 176.600 -0.004 0.000 1.035 411 E CA -0.255 56.146 56.400 0.002 0.000 0.873 411 E CB 0.351 30.057 29.700 0.009 0.000 1.029 411 E HN 0.451 nan 8.360 nan 0.000 0.419 412 K N 4.117 124.511 120.400 -0.010 0.000 3.939 412 K HA -0.091 4.222 4.320 -0.011 0.000 0.281 412 K C -2.394 174.191 176.600 -0.026 0.000 0.981 412 K CA 0.107 56.386 56.287 -0.013 0.000 0.833 412 K CB -0.674 31.825 32.500 -0.002 0.000 1.501 412 K HN 0.447 nan 8.250 nan 0.000 0.445 413 P HA -0.038 nan 4.420 nan 0.000 0.268 413 P C 0.564 177.816 177.300 -0.080 0.000 1.208 413 P CA 0.290 63.338 63.100 -0.086 0.000 0.777 413 P CB 1.133 32.768 31.700 -0.108 0.000 0.875 414 V N -2.365 117.482 119.914 -0.113 0.000 3.398 414 V HA 0.305 4.419 4.120 -0.011 0.000 0.298 414 V C 0.722 176.761 176.094 -0.092 0.000 1.496 414 V CA 0.128 62.392 62.300 -0.060 0.000 1.044 414 V CB -0.525 31.296 31.823 -0.003 0.000 0.880 414 V HN 0.242 nan 8.190 nan 0.000 0.443 415 M N 2.515 121.941 119.600 -0.290 0.000 2.069 415 M HA 0.541 5.015 4.480 -0.011 0.000 0.349 415 M C -1.080 175.083 176.300 -0.229 0.000 1.194 415 M CA -0.010 54.973 55.300 -0.527 0.000 1.081 415 M CB 1.390 33.337 32.600 -1.089 0.000 1.500 415 M HN 0.164 nan 8.290 nan 0.000 0.438 416 L N 3.613 124.847 121.223 0.019 0.000 2.272 416 L HA 0.445 4.779 4.340 -0.011 0.000 0.289 416 L C 0.482 177.410 176.870 0.096 0.000 1.032 416 L CA -0.677 54.176 54.840 0.022 0.000 0.810 416 L CB 1.170 43.234 42.059 0.008 0.000 1.205 416 L HN 0.625 nan 8.230 nan 0.000 0.422 417 K N 3.555 123.982 120.400 0.045 0.000 2.380 417 K HA 0.330 4.643 4.320 -0.011 0.000 0.267 417 K C -0.768 175.889 176.600 0.095 0.000 0.990 417 K CA 0.061 56.400 56.287 0.086 0.000 0.946 417 K CB 0.606 33.136 32.500 0.051 0.000 0.937 417 K HN 0.491 nan 8.250 nan 0.000 0.491 418 I N 2.091 122.735 120.570 0.123 0.000 2.466 418 I HA 0.346 4.509 4.170 -0.011 0.000 0.289 418 I C 0.422 176.623 176.117 0.141 0.000 1.026 418 I CA -0.762 60.610 61.300 0.120 0.000 1.078 418 I CB 2.093 40.164 38.000 0.119 0.000 1.249 418 I HN 0.734 nan 8.210 nan 0.000 0.429 419 G N 3.000 111.903 108.800 0.172 0.000 3.211 419 G HA2 0.795 4.749 3.960 -0.011 0.000 0.262 419 G HA3 0.795 4.749 3.960 -0.011 0.000 0.262 419 G C -0.956 174.093 174.900 0.249 0.000 1.352 419 G CA -0.491 44.727 45.100 0.197 0.000 1.004 419 G HN 0.525 nan 8.290 nan 0.000 0.559 420 T N -2.087 112.626 114.554 0.265 0.000 2.861 420 T HA 0.678 5.021 4.350 -0.011 0.000 0.287 420 T C -0.193 174.673 174.700 0.277 0.000 1.003 420 T CA -0.318 61.957 62.100 0.292 0.000 0.977 420 T CB 1.503 70.518 68.868 0.245 0.000 0.996 420 T HN 1.149 nan 8.240 nan 0.000 0.448 421 S N 2.070 117.929 115.700 0.266 0.000 2.537 421 S HA 0.606 5.070 4.470 -0.011 0.000 0.301 421 S C -1.959 172.790 174.600 0.248 0.000 1.092 421 S CA -1.650 56.647 58.200 0.162 0.000 1.048 421 S CB 1.843 65.014 63.200 -0.048 0.000 1.053 421 S HN 0.585 nan 8.310 nan 0.000 0.501 422 P HA 0.073 nan 4.420 nan 0.000 0.226 422 P C -0.043 177.402 177.300 0.242 0.000 1.153 422 P CA 0.518 63.753 63.100 0.226 0.000 0.777 422 P CB 0.056 31.847 31.700 0.152 0.000 0.794 423 L N 0.333 121.639 121.223 0.138 0.000 2.307 423 L HA 0.353 4.687 4.340 -0.011 0.000 0.282 423 L C 0.882 177.685 176.870 -0.113 0.000 1.051 423 L CA -0.968 53.886 54.840 0.022 0.000 0.804 423 L CB 1.433 43.477 42.059 -0.025 0.000 1.197 423 L HN -0.229 nan 8.230 nan 0.000 0.431 424 K N 3.630 123.779 120.400 -0.418 0.000 2.292 424 K HA 0.135 4.448 4.320 -0.011 0.000 0.290 424 K C -0.237 176.126 176.600 -0.395 0.000 1.083 424 K CA -0.503 55.265 56.287 -0.865 0.000 0.918 424 K CB 0.507 32.200 32.500 -1.346 0.000 1.089 424 K HN 0.439 nan 8.250 nan 0.000 0.473 425 E N 2.179 122.266 120.200 -0.188 0.000 2.405 425 E HA -0.035 4.309 4.350 -0.011 0.000 0.253 425 E C 0.523 177.063 176.600 -0.100 0.000 1.257 425 E CA -0.087 56.277 56.400 -0.060 0.000 0.960 425 E CB 0.656 30.429 29.700 0.121 0.000 1.077 425 E HN 0.803 nan 8.360 nan 0.000 0.512 426 D N -0.625 119.736 120.400 -0.066 0.000 2.514 426 D HA -0.034 4.600 4.640 -0.011 0.000 0.249 426 D C 0.400 176.643 176.300 -0.095 0.000 1.036 426 D CA 0.258 54.206 54.000 -0.087 0.000 0.911 426 D CB 0.102 40.853 40.800 -0.082 0.000 1.145 426 D HN 0.144 nan 8.370 nan 0.000 0.495 427 K N 0.304 120.658 120.400 -0.077 0.000 2.708 427 K HA 0.155 4.468 4.320 -0.011 0.000 0.219 427 K C -0.089 176.427 176.600 -0.141 0.000 1.068 427 K CA 0.047 56.268 56.287 -0.110 0.000 1.212 427 K CB 0.534 32.991 32.500 -0.072 0.000 0.978 427 K HN -0.075 nan 8.250 nan 0.000 0.475 428 E N 0.913 121.028 120.200 -0.142 0.000 3.385 428 E HA 0.205 4.548 4.350 -0.011 0.000 0.206 428 E C -1.043 175.419 176.600 -0.230 0.000 0.997 428 E CA -0.229 56.064 56.400 -0.178 0.000 1.278 428 E CB 0.720 30.455 29.700 0.059 0.000 1.165 428 E HN 0.318 nan 8.360 nan 0.000 0.452 429 A N 0.098 122.716 122.820 -0.335 0.000 2.282 429 A HA 0.737 5.051 4.320 -0.011 0.000 0.319 429 A C -0.777 176.624 177.584 -0.307 0.000 1.121 429 A CA -0.335 51.633 52.037 -0.114 0.000 0.836 429 A CB 0.467 19.457 19.000 -0.016 0.000 1.146 429 A HN 0.196 nan 8.150 nan 0.000 0.494 430 F N -0.080 119.842 119.950 -0.047 0.000 2.532 430 F HA 0.603 5.123 4.527 -0.012 0.000 0.321 430 F C 0.621 176.433 175.800 0.020 0.000 1.089 430 F CA -0.347 57.618 58.000 -0.058 0.000 0.926 430 F CB 2.173 41.105 39.000 -0.115 0.000 1.168 430 F HN 0.665 nan 8.300 nan 0.000 0.459 431 A N 4.041 126.955 122.820 0.157 0.000 2.289 431 A HA 0.647 4.960 4.320 -0.011 0.000 0.298 431 A C -0.561 177.045 177.584 0.038 0.000 1.208 431 A CA -0.542 51.433 52.037 -0.103 0.000 0.845 431 A CB 0.103 18.986 19.000 -0.195 0.000 1.125 431 A HN 0.562 nan 8.150 nan 0.000 0.517 432 I N 4.202 124.756 120.570 -0.026 0.000 2.308 432 I HA 0.123 4.286 4.170 -0.011 0.000 0.293 432 I C -0.149 175.979 176.117 0.018 0.000 1.078 432 I CA 0.006 61.317 61.300 0.019 0.000 1.292 432 I CB 0.388 38.384 38.000 -0.007 0.000 1.423 432 I HN 0.252 nan 8.210 nan 0.000 0.493 433 V N 9.772 129.738 119.914 0.087 0.000 2.348 433 V HA 0.241 4.355 4.120 -0.011 0.000 0.270 433 V C -1.788 174.341 176.094 0.060 0.000 1.037 433 V CA -1.530 60.816 62.300 0.075 0.000 0.872 433 V CB 1.066 32.988 31.823 0.165 0.000 1.002 433 V HN 0.567 nan 8.190 nan 0.000 0.464 434 P HA 0.144 nan 4.420 nan 0.000 0.269 434 P C -0.648 176.659 177.300 0.012 0.000 1.209 434 P CA 0.101 63.212 63.100 0.019 0.000 0.776 434 P CB 1.369 33.073 31.700 0.006 0.000 0.876 435 V N 2.678 122.598 119.914 0.009 0.000 2.513 435 V HA 0.212 4.325 4.120 -0.011 0.000 0.299 435 V C 0.882 176.971 176.094 -0.008 0.000 1.035 435 V CA -0.497 61.798 62.300 -0.008 0.000 0.889 435 V CB 1.556 33.372 31.823 -0.012 0.000 0.988 435 V HN 0.740 nan 8.190 nan 0.000 0.440 436 S N 4.763 120.453 115.700 -0.016 0.000 2.572 436 S HA 0.222 4.686 4.470 -0.011 0.000 0.279 436 S C -1.741 172.854 174.600 -0.008 0.000 1.341 436 S CA -0.703 57.489 58.200 -0.012 0.000 1.043 436 S CB 0.944 64.133 63.200 -0.018 0.000 0.887 436 S HN 0.564 nan 8.310 nan 0.000 0.516 437 P HA -0.102 nan 4.420 nan 0.000 0.216 437 P C 1.644 178.948 177.300 0.006 0.000 1.150 437 P CA 1.907 65.009 63.100 0.002 0.000 0.843 437 P CB -0.201 31.500 31.700 0.002 0.000 0.787 438 A N -0.085 122.738 122.820 0.004 0.000 1.883 438 A HA -0.272 4.041 4.320 -0.011 0.000 0.217 438 A C 2.335 179.934 177.584 0.025 0.000 1.186 438 A CA 1.959 54.003 52.037 0.012 0.000 0.624 438 A CB -1.386 17.612 19.000 -0.004 0.000 0.822 438 A HN 0.215 nan 8.150 nan 0.000 0.444 439 E N -0.352 119.852 120.200 0.006 0.000 2.153 439 E HA -0.124 4.220 4.350 -0.011 0.000 0.194 439 E C 1.827 178.435 176.600 0.014 0.000 0.988 439 E CA 1.298 57.702 56.400 0.006 0.000 0.811 439 E CB -0.091 29.595 29.700 -0.025 0.000 0.746 439 E HN 0.354 nan 8.360 nan 0.000 0.466 440 V N 0.939 120.856 119.914 0.005 0.000 2.307 440 V HA -0.212 3.901 4.120 -0.011 0.000 0.245 440 V C 2.390 178.496 176.094 0.021 0.000 1.045 440 V CA 1.851 64.150 62.300 -0.002 0.000 1.024 440 V CB -0.473 31.347 31.823 -0.006 0.000 0.651 440 V HN 0.245 nan 8.190 nan 0.000 0.449 441 R N -0.035 120.488 120.500 0.038 0.000 2.096 441 R HA -0.166 4.167 4.340 -0.011 0.000 0.235 441 R C 2.068 178.436 176.300 0.113 0.000 1.127 441 R CA 1.737 57.872 56.100 0.058 0.000 0.968 441 R CB -0.461 29.869 30.300 0.050 0.000 0.861 441 R HN 0.503 nan 8.270 nan 0.000 0.440 442 D N 0.790 121.285 120.400 0.159 0.000 2.117 442 D HA -0.153 4.481 4.640 -0.011 0.000 0.197 442 D C 1.796 178.232 176.300 0.226 0.000 0.987 442 D CA 0.827 55.015 54.000 0.313 0.000 0.829 442 D CB -0.210 40.794 40.800 0.341 0.000 0.961 442 D HN 0.035 nan 8.370 nan 0.000 0.460 443 L N 1.084 122.371 121.223 0.106 0.000 2.046 443 L HA -0.141 4.193 4.340 -0.011 0.000 0.208 443 L C 1.349 178.212 176.870 -0.011 0.000 1.077 443 L CA 1.837 56.691 54.840 0.025 0.000 0.747 443 L CB -0.577 41.458 42.059 -0.040 0.000 0.896 443 L HN -0.158 nan 8.230 nan 0.000 0.432 444 D N -0.913 119.493 120.400 0.009 0.000 2.123 444 D HA -0.247 4.386 4.640 -0.011 0.000 0.196 444 D C 1.992 178.292 176.300 -0.001 0.000 0.992 444 D CA 1.605 55.603 54.000 -0.004 0.000 0.833 444 D CB -0.304 40.506 40.800 0.017 0.000 0.954 444 D HN 0.437 nan 8.370 nan 0.000 0.455 445 F N 1.467 121.340 119.950 -0.129 0.000 2.113 445 F HA -0.040 4.481 4.527 -0.011 0.000 0.297 445 F C 2.151 177.804 175.800 -0.246 0.000 1.103 445 F CA 1.460 59.331 58.000 -0.215 0.000 1.248 445 F CB -0.415 38.379 39.000 -0.344 0.000 0.999 445 F HN -0.065 nan 8.300 nan 0.000 0.475 446 A N 0.405 122.994 122.820 -0.384 0.000 1.933 446 A HA -0.228 4.086 4.320 -0.011 0.000 0.218 446 A C 2.264 179.665 177.584 -0.305 0.000 1.175 446 A CA 1.747 53.542 52.037 -0.404 0.000 0.628 446 A CB -1.164 17.780 19.000 -0.094 0.000 0.814 446 A HN 0.573 nan 8.150 nan 0.000 0.444 447 N N -0.064 118.511 118.700 -0.207 0.000 2.142 447 N HA -0.161 4.573 4.740 -0.011 0.000 0.186 447 N C 1.109 176.513 175.510 -0.177 0.000 1.023 447 N CA 1.782 54.736 53.050 -0.160 0.000 0.852 447 N CB -0.212 38.201 38.487 -0.123 0.000 0.998 447 N HN 0.437 nan 8.380 nan 0.000 0.424 448 D N 0.271 120.545 120.400 -0.211 0.000 2.117 448 D HA 0.020 4.654 4.640 -0.011 0.000 0.198 448 D C 1.897 178.047 176.300 -0.251 0.000 0.982 448 D CA 1.208 55.094 54.000 -0.190 0.000 0.828 448 D CB -0.225 40.484 40.800 -0.152 0.000 0.967 448 D HN 0.330 nan 8.370 nan 0.000 0.464 449 A N 0.056 122.615 122.820 -0.435 0.000 1.908 449 A HA -0.207 4.107 4.320 -0.011 0.000 0.218 449 A C 2.239 179.677 177.584 -0.245 0.000 1.181 449 A CA 2.061 53.840 52.037 -0.430 0.000 0.627 449 A CB -0.956 17.613 19.000 -0.719 0.000 0.818 449 A HN 0.217 nan 8.150 nan 0.000 0.445 450 S N -0.591 114.981 115.700 -0.213 0.000 2.370 450 S HA -0.196 4.268 4.470 -0.011 0.000 0.226 450 S C 2.029 176.575 174.600 -0.089 0.000 1.033 450 S CA 1.900 60.027 58.200 -0.123 0.000 1.011 450 S CB -0.296 62.844 63.200 -0.100 0.000 0.852 450 S HN 0.628 nan 8.310 nan 0.000 0.457 451 K N 0.219 120.561 120.400 -0.096 0.000 2.057 451 K HA -0.006 4.307 4.320 -0.011 0.000 0.206 451 K C 2.070 178.635 176.600 -0.058 0.000 1.050 451 K CA 1.406 57.654 56.287 -0.066 0.000 0.935 451 K CB -0.383 32.079 32.500 -0.063 0.000 0.715 451 K HN 0.223 nan 8.250 nan 0.000 0.439 452 V N 2.096 121.964 119.914 -0.077 0.000 2.295 452 V HA -0.242 3.872 4.120 -0.011 0.000 0.246 452 V C 2.250 178.314 176.094 -0.050 0.000 1.049 452 V CA 1.629 63.892 62.300 -0.062 0.000 1.024 452 V CB -0.441 31.337 31.823 -0.076 0.000 0.648 452 V HN 0.272 nan 8.190 nan 0.000 0.447 453 L N 0.262 121.448 121.223 -0.062 0.000 2.046 453 L HA -0.090 4.243 4.340 -0.011 0.000 0.208 453 L C 2.658 179.513 176.870 -0.024 0.000 1.077 453 L CA 1.796 56.609 54.840 -0.045 0.000 0.747 453 L CB -1.203 40.823 42.059 -0.054 0.000 0.896 453 L HN 0.478 nan 8.230 nan 0.000 0.432 454 G N -1.090 107.696 108.800 -0.023 0.000 2.418 454 G HA2 -0.291 3.663 3.960 -0.011 0.000 0.217 454 G HA3 -0.291 3.663 3.960 -0.011 0.000 0.217 454 G C 1.800 176.697 174.900 -0.006 0.000 1.158 454 G CA 0.986 46.081 45.100 -0.008 0.000 0.771 454 G HN 0.361 nan 8.290 nan 0.000 0.545 455 S N 0.350 116.042 115.700 -0.013 0.000 2.343 455 S HA -0.131 4.333 4.470 -0.011 0.000 0.219 455 S C 2.390 176.988 174.600 -0.004 0.000 1.033 455 S CA 1.395 59.590 58.200 -0.009 0.000 1.014 455 S CB -0.304 62.887 63.200 -0.014 0.000 0.915 455 S HN 0.123 nan 8.310 nan 0.000 0.435 456 I N 2.440 123.007 120.570 -0.006 0.000 2.264 456 I HA -0.114 4.049 4.170 -0.011 0.000 0.248 456 I C 2.694 178.817 176.117 0.011 0.000 1.111 456 I CA 1.251 62.551 61.300 0.001 0.000 1.382 456 I CB -1.047 36.952 38.000 -0.002 0.000 1.060 456 I HN 0.405 nan 8.210 nan 0.000 0.418 457 A N 0.239 123.066 122.820 0.011 0.000 1.902 457 A HA -0.123 4.190 4.320 -0.011 0.000 0.217 457 A C 2.525 180.123 177.584 0.024 0.000 1.181 457 A CA 1.882 53.933 52.037 0.024 0.000 0.623 457 A CB -1.546 17.469 19.000 0.024 0.000 0.818 457 A HN 0.443 nan 8.150 nan 0.000 0.443 458 G N -0.392 108.417 108.800 0.015 0.000 2.422 458 G HA2 -0.232 3.721 3.960 -0.011 0.000 0.218 458 G HA3 -0.232 3.721 3.960 -0.011 0.000 0.218 458 G C 1.684 176.590 174.900 0.009 0.000 1.146 458 G CA 1.133 46.240 45.100 0.012 0.000 0.769 458 G HN 0.589 nan 8.290 nan 0.000 0.547 459 K N -0.355 120.049 120.400 0.008 0.000 2.025 459 K HA 0.103 4.417 4.320 -0.011 0.000 0.207 459 K C 2.315 178.918 176.600 0.005 0.000 1.049 459 K CA 0.543 56.833 56.287 0.005 0.000 0.933 459 K CB -0.333 32.169 32.500 0.004 0.000 0.714 459 K HN 0.145 nan 8.250 nan 0.000 0.438 460 L N 2.107 123.339 121.223 0.014 0.000 2.191 460 L HA -0.174 4.159 4.340 -0.011 0.000 0.212 460 L C 1.716 178.591 176.870 0.008 0.000 1.103 460 L CA 1.852 56.702 54.840 0.017 0.000 0.769 460 L CB -0.599 41.489 42.059 0.048 0.000 0.908 460 L HN 0.266 nan 8.230 nan 0.000 0.438 461 E N -0.455 119.754 120.200 0.015 0.000 2.106 461 E HA -0.203 4.140 4.350 -0.011 0.000 0.192 461 E C 1.642 178.241 176.600 -0.002 0.000 0.984 461 E CA 0.862 57.269 56.400 0.013 0.000 0.806 461 E CB 0.032 29.744 29.700 0.019 0.000 0.750 461 E HN 0.461 nan 8.360 nan 0.000 0.458 462 K N -0.428 119.969 120.400 -0.005 0.000 2.444 462 K HA 0.095 4.408 4.320 -0.011 0.000 0.193 462 K C 0.856 177.445 176.600 -0.019 0.000 1.024 462 K CA 0.396 56.677 56.287 -0.010 0.000 1.077 462 K CB 1.010 33.505 32.500 -0.007 0.000 0.833 462 K HN 0.206 nan 8.250 nan 0.000 0.517 463 G N 0.033 108.817 108.800 -0.027 0.000 2.067 463 G HA2 -0.154 3.800 3.960 -0.011 0.000 0.080 463 G HA3 -0.154 3.800 3.960 -0.011 0.000 0.080 463 G C -0.249 174.623 174.900 -0.046 0.000 2.159 463 G CA -0.006 45.071 45.100 -0.039 0.000 1.192 463 G HN 0.187 nan 8.290 nan 0.000 0.351 464 T N -0.031 114.504 114.554 -0.031 0.000 2.731 464 T HA 0.687 5.031 4.350 -0.011 0.000 0.300 464 T C -1.323 173.372 174.700 -0.008 0.000 1.283 464 T CA 0.158 62.242 62.100 -0.026 0.000 1.005 464 T CB 1.376 70.225 68.868 -0.032 0.000 1.420 464 T HN 1.301 nan 8.240 nan 0.000 0.503 465 I N -0.376 120.195 120.570 0.001 0.000 3.145 465 I HA 0.758 4.922 4.170 -0.011 0.000 0.313 465 I C 0.373 176.494 176.117 0.007 0.000 1.122 465 I CA -1.129 60.175 61.300 0.007 0.000 0.987 465 I CB 2.012 40.022 38.000 0.017 0.000 1.236 465 I HN 0.766 nan 8.210 nan 0.000 0.453 466 T N -0.896 113.661 114.554 0.006 0.000 2.766 466 T HA 0.128 4.472 4.350 -0.011 0.000 0.295 466 T C 0.783 175.488 174.700 0.009 0.000 1.024 466 T CA 0.085 62.188 62.100 0.005 0.000 1.018 466 T CB 1.383 70.252 68.868 0.002 0.000 1.002 466 T HN 0.895 nan 8.240 nan 0.000 0.532 467 Q N 0.280 120.085 119.800 0.007 0.000 2.170 467 Q HA -0.171 4.162 4.340 -0.011 0.000 0.203 467 Q C 1.941 177.948 176.000 0.011 0.000 0.976 467 Q CA 1.441 57.250 55.803 0.010 0.000 0.858 467 Q CB -0.122 28.618 28.738 0.005 0.000 0.907 467 Q HN 0.679 nan 8.270 nan 0.000 0.433 468 N N 0.352 119.056 118.700 0.007 0.000 2.216 468 N HA -0.123 4.611 4.740 -0.011 0.000 0.183 468 N C 1.332 176.846 175.510 0.005 0.000 1.017 468 N CA 1.174 54.228 53.050 0.005 0.000 0.861 468 N CB 0.028 38.516 38.487 0.003 0.000 0.986 468 N HN 0.393 nan 8.380 nan 0.000 0.428 469 E N 0.661 120.864 120.200 0.006 0.000 2.106 469 E HA -0.122 4.221 4.350 -0.011 0.000 0.192 469 E C 2.037 178.642 176.600 0.008 0.000 0.984 469 E CA 0.481 56.884 56.400 0.005 0.000 0.806 469 E CB 0.012 29.715 29.700 0.006 0.000 0.750 469 E HN 0.263 nan 8.360 nan 0.000 0.458 470 R N 1.497 122.007 120.500 0.017 0.000 2.075 470 R HA -0.110 4.224 4.340 -0.011 0.000 0.232 470 R C 2.323 178.632 176.300 0.014 0.000 1.126 470 R CA 1.221 57.337 56.100 0.026 0.000 0.963 470 R CB -0.072 30.255 30.300 0.045 0.000 0.858 470 R HN 0.008 nan 8.270 nan 0.000 0.435 471 R N -0.014 120.495 120.500 0.015 0.000 2.092 471 R HA -0.046 4.287 4.340 -0.011 0.000 0.231 471 R C 2.124 178.424 176.300 0.001 0.000 1.119 471 R CA 1.874 57.981 56.100 0.012 0.000 0.970 471 R CB -0.061 30.247 30.300 0.014 0.000 0.864 471 R HN 0.172 nan 8.270 nan 0.000 0.440 472 S N -0.139 115.560 115.700 -0.001 0.000 2.368 472 S HA -0.116 4.347 4.470 -0.011 0.000 0.224 472 S C 1.803 176.395 174.600 -0.014 0.000 1.029 472 S CA 1.192 59.389 58.200 -0.005 0.000 0.988 472 S CB -0.165 63.032 63.200 -0.006 0.000 0.838 472 S HN 0.262 nan 8.310 nan 0.000 0.462 473 V N 1.765 121.667 119.914 -0.019 0.000 2.515 473 V HA -0.150 3.963 4.120 -0.011 0.000 0.250 473 V C 2.168 178.229 176.094 -0.054 0.000 1.058 473 V CA 2.126 64.406 62.300 -0.033 0.000 1.064 473 V CB -0.994 30.813 31.823 -0.027 0.000 0.675 473 V HN 0.519 nan 8.190 nan 0.000 0.461 474 T N 0.120 114.636 114.554 -0.064 0.000 2.674 474 T HA -0.201 4.142 4.350 -0.011 0.000 0.265 474 T C 1.929 176.580 174.700 -0.083 0.000 1.039 474 T CA 1.957 63.981 62.100 -0.125 0.000 1.150 474 T CB -0.289 68.509 68.868 -0.118 0.000 0.864 474 T HN 0.372 nan 8.240 nan 0.000 0.427 475 K N 1.187 121.567 120.400 -0.033 0.000 2.097 475 K HA -0.000 4.313 4.320 -0.011 0.000 0.206 475 K C 2.043 178.652 176.600 0.015 0.000 1.049 475 K CA 0.944 57.227 56.287 -0.006 0.000 0.933 475 K CB -0.862 31.639 32.500 0.001 0.000 0.717 475 K HN 0.228 nan 8.250 nan 0.000 0.442 476 L N 0.476 121.707 121.223 0.012 0.000 2.046 476 L HA -0.022 4.311 4.340 -0.011 0.000 0.208 476 L C 1.909 178.810 176.870 0.051 0.000 1.077 476 L CA 1.587 56.450 54.840 0.039 0.000 0.747 476 L CB -0.426 41.626 42.059 -0.011 0.000 0.896 476 L HN 0.252 nan 8.230 nan 0.000 0.432 477 L N -0.773 120.453 121.223 0.004 0.000 2.083 477 L HA -0.196 4.137 4.340 -0.011 0.000 0.209 477 L C 2.502 179.406 176.870 0.058 0.000 1.083 477 L CA 1.414 56.260 54.840 0.010 0.000 0.752 477 L CB -0.555 41.472 42.059 -0.054 0.000 0.899 477 L HN 0.348 nan 8.230 nan 0.000 0.433 478 E N -0.060 120.164 120.200 0.040 0.000 2.077 478 E HA -0.215 4.128 4.350 -0.011 0.000 0.193 478 E C 1.674 178.351 176.600 0.129 0.000 0.989 478 E CA 1.213 57.658 56.400 0.075 0.000 0.800 478 E CB -0.057 29.669 29.700 0.043 0.000 0.746 478 E HN 0.454 nan 8.360 nan 0.000 0.452 479 D N 0.676 121.153 120.400 0.128 0.000 2.178 479 D HA -0.108 4.526 4.640 -0.011 0.000 0.202 479 D C 1.985 178.477 176.300 0.320 0.000 0.974 479 D CA 0.701 54.810 54.000 0.181 0.000 0.841 479 D CB -0.057 40.846 40.800 0.172 0.000 0.953 479 D HN 0.166 nan 8.370 nan 0.000 0.478 480 L N 0.139 121.548 121.223 0.310 0.000 2.093 480 L HA -0.109 4.224 4.340 -0.011 0.000 0.208 480 L C 2.449 179.523 176.870 0.340 0.000 1.085 480 L CA 0.421 55.479 54.840 0.364 0.000 0.755 480 L CB -0.159 42.028 42.059 0.214 0.000 0.904 480 L HN -0.063 nan 8.230 nan 0.000 0.435 481 V N -0.981 119.084 119.914 0.252 0.000 2.270 481 V HA -0.338 3.775 4.120 -0.011 0.000 0.245 481 V C 2.217 178.413 176.094 0.170 0.000 1.043 481 V CA 1.848 64.271 62.300 0.205 0.000 1.014 481 V CB -0.632 31.303 31.823 0.188 0.000 0.645 481 V HN 0.362 nan 8.190 nan 0.000 0.447 482 Y N -0.093 120.257 120.300 0.082 0.000 2.165 482 Y HA -0.302 4.241 4.550 -0.011 0.000 0.286 482 Y C 2.238 178.182 175.900 0.073 0.000 1.155 482 Y CA 1.906 60.032 58.100 0.045 0.000 1.164 482 Y CB -0.426 38.057 38.460 0.039 0.000 0.978 482 Y HN 0.277 nan 8.280 nan 0.000 0.513 483 F N -0.675 119.327 119.950 0.086 0.000 2.051 483 F HA -0.185 4.335 4.527 -0.012 0.000 0.296 483 F C 2.463 178.254 175.800 -0.014 0.000 1.122 483 F CA 1.857 59.867 58.000 0.015 0.000 1.201 483 F CB -1.134 37.951 39.000 0.142 0.000 0.978 483 F HN -0.127 nan 8.300 nan 0.000 0.472 484 V N 0.111 120.041 119.914 0.028 0.000 2.759 484 V HA -0.171 3.942 4.120 -0.011 0.000 0.256 484 V C 1.844 177.848 176.094 -0.150 0.000 1.080 484 V CA 2.283 64.522 62.300 -0.103 0.000 1.101 484 V CB -0.888 31.000 31.823 0.109 0.000 0.698 484 V HN 0.675 nan 8.190 nan 0.000 0.477 485 T N -2.843 111.605 114.554 -0.176 0.000 3.186 485 T HA 0.328 4.671 4.350 -0.011 0.000 0.257 485 T C 1.343 175.880 174.700 -0.272 0.000 1.029 485 T CA 0.429 62.391 62.100 -0.230 0.000 0.916 485 T CB 0.033 68.705 68.868 -0.326 0.000 1.041 485 T HN 1.125 nan 8.240 nan 0.000 0.562 486 G N 0.986 109.597 108.800 -0.316 0.000 2.321 486 G HA2 0.046 3.999 3.960 -0.011 0.000 0.287 486 G HA3 0.046 3.999 3.960 -0.011 0.000 0.287 486 G C 1.122 175.757 174.900 -0.442 0.000 1.018 486 G CA 0.326 45.224 45.100 -0.337 0.000 0.855 486 G HN 1.828 nan 8.290 nan 0.000 0.507 487 G N -2.152 106.208 108.800 -0.734 0.000 2.159 487 G HA2 -0.122 3.831 3.960 -0.011 0.000 0.256 487 G HA3 -0.122 3.831 3.960 -0.011 0.000 0.256 487 G C 1.433 176.042 174.900 -0.487 0.000 0.977 487 G CA 1.645 46.050 45.100 -1.159 0.000 0.652 487 G HN 2.164 nan 8.290 nan 0.000 0.531 488 T N -2.798 111.578 114.554 -0.297 0.000 3.043 488 T HA 0.230 4.573 4.350 -0.011 0.000 0.263 488 T C 0.717 175.386 174.700 -0.052 0.000 1.094 488 T CA 1.119 63.142 62.100 -0.127 0.000 1.127 488 T CB 0.336 69.150 68.868 -0.089 0.000 0.905 488 T HN 0.523 nan 8.240 nan 0.000 0.490 489 N N 0.207 118.852 118.700 -0.091 0.000 2.225 489 N HA 0.357 5.090 4.740 -0.011 0.000 0.298 489 N C 0.247 175.831 175.510 0.123 0.000 1.076 489 N CA -0.081 52.965 53.050 -0.007 0.000 0.792 489 N CB 2.265 40.662 38.487 -0.150 0.000 1.498 489 N HN 0.211 nan 8.380 nan 0.000 0.474 490 S N 0.057 115.861 115.700 0.174 0.000 2.497 490 S HA 0.220 4.683 4.470 -0.011 0.000 0.218 490 S C 1.308 176.002 174.600 0.156 0.000 1.023 490 S CA 0.498 58.825 58.200 0.211 0.000 0.913 490 S CB 0.454 63.741 63.200 0.144 0.000 0.800 490 S HN 0.947 nan 8.310 nan 0.000 0.505 491 G N 1.406 110.293 108.800 0.146 0.000 2.143 491 G HA2 -0.279 3.675 3.960 -0.011 0.000 0.249 491 G HA3 -0.279 3.675 3.960 -0.011 0.000 0.249 491 G C 0.605 175.596 174.900 0.151 0.000 0.981 491 G CA 0.480 45.675 45.100 0.159 0.000 0.665 491 G HN 0.560 nan 8.290 nan 0.000 0.528 492 Q N 0.314 120.191 119.800 0.129 0.000 2.424 492 Q HA 0.163 4.497 4.340 -0.011 0.000 0.204 492 Q C 0.728 176.781 176.000 0.088 0.000 0.933 492 Q CA 1.179 57.050 55.803 0.114 0.000 0.929 492 Q CB 0.355 29.145 28.738 0.086 0.000 1.037 492 Q HN 0.892 nan 8.270 nan 0.000 0.511 493 D N -2.529 117.926 120.400 0.092 0.000 2.615 493 D HA 0.088 4.722 4.640 -0.011 0.000 0.267 493 D C 0.368 176.716 176.300 0.080 0.000 1.236 493 D CA -0.523 53.520 54.000 0.072 0.000 0.839 493 D CB 1.363 42.200 40.800 0.063 0.000 1.380 493 D HN -0.259 nan 8.370 nan 0.000 0.433 494 V N 0.453 120.402 119.914 0.059 0.000 2.535 494 V HA -0.122 3.991 4.120 -0.011 0.000 0.246 494 V C 2.553 178.670 176.094 0.037 0.000 1.045 494 V CA 0.910 63.239 62.300 0.048 0.000 1.058 494 V CB -0.582 31.257 31.823 0.027 0.000 0.689 494 V HN 0.472 nan 8.190 nan 0.000 0.461 495 L N 0.827 122.074 121.223 0.039 0.000 2.079 495 L HA -0.245 4.088 4.340 -0.011 0.000 0.210 495 L C 2.614 179.503 176.870 0.031 0.000 1.081 495 L CA 2.199 57.057 54.840 0.029 0.000 0.752 495 L CB -0.739 41.352 42.059 0.055 0.000 0.896 495 L HN 0.574 nan 8.230 nan 0.000 0.433 496 E N -0.507 119.749 120.200 0.095 0.000 2.338 496 E HA -0.187 4.157 4.350 -0.011 0.000 0.197 496 E C 2.139 178.780 176.600 0.069 0.000 1.007 496 E CA 0.995 57.494 56.400 0.165 0.000 0.849 496 E CB -0.467 29.340 29.700 0.178 0.000 0.774 496 E HN 0.281 nan 8.360 nan 0.000 0.506 497 V N 1.103 121.036 119.914 0.032 0.000 2.546 497 V HA -0.246 3.867 4.120 -0.011 0.000 0.254 497 V C 2.138 178.187 176.094 -0.075 0.000 1.076 497 V CA 1.543 63.872 62.300 0.049 0.000 1.087 497 V CB -0.105 31.752 31.823 0.057 0.000 0.674 497 V HN 0.328 nan 8.190 nan 0.000 0.470 498 V N -0.424 119.311 119.914 -0.298 0.000 2.594 498 V HA -0.183 3.930 4.120 -0.011 0.000 0.253 498 V C 1.739 177.507 176.094 -0.544 0.000 1.069 498 V CA 2.157 64.155 62.300 -0.503 0.000 1.082 498 V CB -0.797 30.558 31.823 -0.780 0.000 0.680 498 V HN 0.653 nan 8.190 nan 0.000 0.469 499 F N 0.165 120.128 119.950 0.022 0.000 2.641 499 F HA 0.244 4.764 4.527 -0.010 0.000 0.302 499 F C 1.314 177.106 175.800 -0.014 0.000 1.098 499 F CA -0.226 57.775 58.000 0.002 0.000 1.318 499 F CB -0.127 38.871 39.000 -0.004 0.000 1.035 499 F HN 0.070 nan 8.300 nan 0.000 0.551 500 S N 1.185 116.935 115.700 0.084 0.000 2.549 500 S HA 0.371 4.834 4.470 -0.011 0.000 0.279 500 S C -0.344 174.270 174.600 0.023 0.000 1.321 500 S CA -0.605 57.607 58.200 0.020 0.000 1.054 500 S CB 0.957 64.171 63.200 0.024 0.000 0.899 500 S HN 0.245 nan 8.310 nan 0.000 0.497 501 K N 3.120 123.505 120.400 -0.026 0.000 2.471 501 K HA 0.473 4.787 4.320 -0.011 0.000 0.252 501 K C -2.914 173.652 176.600 -0.056 0.000 0.938 501 K CA -2.047 54.226 56.287 -0.023 0.000 0.796 501 K CB 2.342 34.824 32.500 -0.031 0.000 1.161 501 K HN 0.503 nan 8.250 nan 0.000 0.425 502 P HA 0.067 nan 4.420 nan 0.000 0.282 502 P C -1.064 176.178 177.300 -0.098 0.000 1.249 502 P CA -0.493 62.581 63.100 -0.044 0.000 0.806 502 P CB 0.763 32.470 31.700 0.012 0.000 0.984 503 N N 2.789 121.406 118.700 -0.139 0.000 2.462 503 N HA 0.054 4.787 4.740 -0.011 0.000 0.242 503 N C 1.120 176.520 175.510 -0.182 0.000 1.010 503 N CA -0.267 52.676 53.050 -0.178 0.000 0.939 503 N CB 0.608 38.944 38.487 -0.250 0.000 1.127 503 N HN 0.217 nan 8.380 nan 0.000 0.509 504 R N 3.186 123.567 120.500 -0.198 0.000 2.096 504 R HA -0.120 4.213 4.340 -0.011 0.000 0.240 504 R C 1.134 177.284 176.300 -0.249 0.000 1.139 504 R CA 1.802 57.728 56.100 -0.290 0.000 0.952 504 R CB -0.102 30.003 30.300 -0.325 0.000 0.854 504 R HN 0.557 nan 8.270 nan 0.000 0.436 505 E N 0.356 120.447 120.200 -0.183 0.000 2.118 505 E HA -0.188 4.155 4.350 -0.011 0.000 0.195 505 E C 2.117 178.659 176.600 -0.096 0.000 0.992 505 E CA 1.322 57.646 56.400 -0.128 0.000 0.804 505 E CB -0.261 29.373 29.700 -0.110 0.000 0.741 505 E HN 0.453 nan 8.360 nan 0.000 0.458 506 R N 0.464 120.870 120.500 -0.155 0.000 2.093 506 R HA -0.013 4.320 4.340 -0.011 0.000 0.224 506 R C 2.486 178.785 176.300 -0.001 0.000 1.101 506 R CA 0.847 56.855 56.100 -0.154 0.000 0.979 506 R CB -0.144 29.840 30.300 -0.527 0.000 0.877 506 R HN 0.267 nan 8.270 nan 0.000 0.441 507 Q N 0.663 120.459 119.800 -0.006 0.000 2.096 507 Q HA -0.200 4.133 4.340 -0.011 0.000 0.204 507 Q C 2.035 178.166 176.000 0.219 0.000 0.982 507 Q CA 1.449 57.333 55.803 0.134 0.000 0.850 507 Q CB -0.089 28.754 28.738 0.176 0.000 0.901 507 Q HN 0.225 nan 8.270 nan 0.000 0.422 508 K N 0.671 121.171 120.400 0.167 0.000 2.057 508 K HA -0.175 4.138 4.320 -0.011 0.000 0.207 508 K C 2.026 178.685 176.600 0.099 0.000 1.049 508 K CA 0.753 57.158 56.287 0.196 0.000 0.931 508 K CB -0.078 32.482 32.500 0.099 0.000 0.714 508 K HN 0.076 nan 8.250 nan 0.000 0.440 509 L N 1.137 122.410 121.223 0.084 0.000 2.083 509 L HA -0.168 4.165 4.340 -0.011 0.000 0.209 509 L C 2.090 179.016 176.870 0.093 0.000 1.083 509 L CA 1.585 56.478 54.840 0.089 0.000 0.752 509 L CB -0.344 41.806 42.059 0.152 0.000 0.899 509 L HN 0.281 nan 8.230 nan 0.000 0.433 510 M N -0.955 118.723 119.600 0.129 0.000 2.108 510 M HA -0.228 4.245 4.480 -0.011 0.000 0.261 510 M C 2.427 178.756 176.300 0.049 0.000 1.066 510 M CA 1.645 57.013 55.300 0.114 0.000 1.107 510 M CB -1.286 31.404 32.600 0.150 0.000 1.356 510 M HN 0.347 nan 8.290 nan 0.000 0.406 511 R N 0.513 121.009 120.500 -0.007 0.000 2.055 511 R HA -0.086 4.247 4.340 -0.011 0.000 0.226 511 R C 2.002 178.219 176.300 -0.138 0.000 1.135 511 R CA 1.183 57.178 56.100 -0.176 0.000 0.959 511 R CB 0.023 30.111 30.300 -0.353 0.000 0.854 511 R HN 0.403 nan 8.270 nan 0.000 0.431 512 E N 0.250 120.408 120.200 -0.070 0.000 2.110 512 E HA -0.186 4.157 4.350 -0.011 0.000 0.193 512 E C 1.434 178.024 176.600 -0.018 0.000 0.988 512 E CA 0.790 57.168 56.400 -0.035 0.000 0.804 512 E CB 0.060 29.754 29.700 -0.010 0.000 0.745 512 E HN 0.343 nan 8.360 nan 0.000 0.458 513 Q N 0.474 120.266 119.800 -0.014 0.000 2.247 513 Q HA 0.064 4.397 4.340 -0.011 0.000 0.205 513 Q C -0.180 175.812 176.000 -0.013 0.000 0.896 513 Q CA -0.120 55.669 55.803 -0.024 0.000 0.950 513 Q CB 0.055 28.769 28.738 -0.040 0.000 1.054 513 Q HN 0.241 nan 8.270 nan 0.000 0.482 514 N N -0.053 118.655 118.700 0.012 0.000 2.741 514 N HA -0.212 4.521 4.740 -0.011 0.000 0.251 514 N C 0.720 176.264 175.510 0.056 0.000 1.112 514 N CA 0.545 53.625 53.050 0.050 0.000 0.750 514 N CB -0.946 37.566 38.487 0.042 0.000 1.119 514 N HN 0.275 nan 8.380 nan 0.000 0.561 515 I N 0.715 121.307 120.570 0.037 0.000 2.179 515 I HA -0.185 3.978 4.170 -0.011 0.000 0.242 515 I C 2.496 178.660 176.117 0.079 0.000 1.088 515 I CA 1.008 62.323 61.300 0.026 0.000 1.357 515 I CB -0.635 37.373 38.000 0.012 0.000 1.051 515 I HN 0.228 nan 8.210 nan 0.000 0.409 516 L N 0.367 121.678 121.223 0.147 0.000 2.083 516 L HA -0.232 4.102 4.340 -0.011 0.000 0.209 516 L C 2.614 179.706 176.870 0.369 0.000 1.083 516 L CA 1.349 56.342 54.840 0.256 0.000 0.752 516 L CB -0.686 41.623 42.059 0.417 0.000 0.899 516 L HN 0.251 nan 8.230 nan 0.000 0.433 517 K N -0.237 120.367 120.400 0.339 0.000 2.057 517 K HA -0.214 4.099 4.320 -0.011 0.000 0.207 517 K C 2.255 178.986 176.600 0.218 0.000 1.049 517 K CA 1.286 57.757 56.287 0.307 0.000 0.931 517 K CB 0.100 32.728 32.500 0.213 0.000 0.714 517 K HN 0.222 nan 8.250 nan 0.000 0.440 518 Q N 0.491 120.367 119.800 0.126 0.000 2.167 518 Q HA -0.105 4.228 4.340 -0.011 0.000 0.202 518 Q C 2.103 178.127 176.000 0.040 0.000 0.970 518 Q CA 0.842 56.684 55.803 0.066 0.000 0.855 518 Q CB -0.134 28.616 28.738 0.019 0.000 0.911 518 Q HN 0.388 nan 8.270 nan 0.000 0.438 519 I N -0.118 120.456 120.570 0.007 0.000 2.179 519 I HA -0.219 3.944 4.170 -0.011 0.000 0.242 519 I C 2.087 178.105 176.117 -0.166 0.000 1.088 519 I CA 1.191 62.414 61.300 -0.128 0.000 1.357 519 I CB -1.127 36.731 38.000 -0.236 0.000 1.051 519 I HN 0.086 nan 8.210 nan 0.000 0.409 520 F N 1.218 121.172 119.950 0.006 0.000 2.216 520 F HA -0.189 4.335 4.527 -0.006 0.000 0.300 520 F C 2.609 178.416 175.800 0.012 0.000 1.085 520 F CA 1.421 59.426 58.000 0.009 0.000 1.326 520 F CB -0.378 38.639 39.000 0.028 0.000 1.027 520 F HN 0.030 nan 8.300 nan 0.000 0.497 521 K N 0.816 121.326 120.400 0.183 0.000 2.057 521 K HA -0.195 4.119 4.320 -0.011 0.000 0.207 521 K C 2.151 178.804 176.600 0.090 0.000 1.049 521 K CA 1.179 57.535 56.287 0.115 0.000 0.931 521 K CB -0.340 32.208 32.500 0.081 0.000 0.714 521 K HN 0.326 nan 8.250 nan 0.000 0.440 522 L N 0.706 121.961 121.223 0.052 0.000 2.027 522 L HA -0.182 4.151 4.340 -0.011 0.000 0.206 522 L C 2.048 178.962 176.870 0.073 0.000 1.074 522 L CA 0.817 55.681 54.840 0.040 0.000 0.745 522 L CB -0.208 41.840 42.059 -0.018 0.000 0.898 522 L HN 0.210 nan 8.230 nan 0.000 0.433 523 L N -0.170 121.069 121.223 0.027 0.000 2.083 523 L HA -0.264 4.069 4.340 -0.011 0.000 0.209 523 L C 2.525 179.558 176.870 0.270 0.000 1.083 523 L CA 1.707 56.597 54.840 0.083 0.000 0.752 523 L CB -1.173 40.859 42.059 -0.045 0.000 0.899 523 L HN 0.447 nan 8.230 nan 0.000 0.433 524 Q N -1.324 118.609 119.800 0.222 0.000 2.172 524 Q HA -0.118 4.215 4.340 -0.011 0.000 0.200 524 Q C 2.233 178.400 176.000 0.278 0.000 0.964 524 Q CA 1.086 57.040 55.803 0.252 0.000 0.855 524 Q CB 0.090 28.914 28.738 0.143 0.000 0.918 524 Q HN 0.490 nan 8.270 nan 0.000 0.444 525 A N 2.102 125.036 122.820 0.190 0.000 1.896 525 A HA -0.187 4.126 4.320 -0.011 0.000 0.220 525 A C -0.421 177.215 177.584 0.086 0.000 1.206 525 A CA 1.898 54.010 52.037 0.125 0.000 0.647 525 A CB -1.818 17.242 19.000 0.099 0.000 0.828 525 A HN 0.485 nan 8.150 nan 0.000 0.455 526 P HA -0.022 nan 4.420 nan 0.000 0.239 526 P C 0.225 177.301 177.300 -0.374 0.000 1.184 526 P CA 0.740 63.723 63.100 -0.194 0.000 0.760 526 P CB -0.195 31.363 31.700 -0.237 0.000 0.884 527 F N -1.284 118.688 119.950 0.036 0.000 2.706 527 F HA 0.196 4.720 4.527 -0.006 0.000 0.313 527 F C 1.481 177.280 175.800 -0.002 0.000 1.096 527 F CA -0.064 57.947 58.000 0.019 0.000 1.219 527 F CB -0.315 38.702 39.000 0.028 0.000 1.051 527 F HN -0.270 nan 8.300 nan 0.000 0.568 547 A N 1.402 124.563 122.820 0.568 0.000 1.902 547 A HA -0.034 4.279 4.320 -0.011 0.000 0.217 547 A C -0.774 176.962 177.584 0.254 0.000 1.181 547 A CA 2.066 54.302 52.037 0.331 0.000 0.623 547 A CB -1.693 17.499 19.000 0.319 0.000 0.818 547 A HN 0.568 nan 8.150 nan 0.000 0.443 548 P HA -0.147 nan 4.420 nan 0.000 0.219 548 P C 1.547 178.987 177.300 0.233 0.000 1.150 548 P CA 1.022 64.263 63.100 0.234 0.000 0.814 548 P CB -0.206 31.597 31.700 0.172 0.000 0.787 549 F N 2.009 122.032 119.950 0.121 0.000 2.113 549 F HA -0.048 4.471 4.527 -0.012 0.000 0.297 549 F C 2.647 178.506 175.800 0.097 0.000 1.103 549 F CA 1.263 59.312 58.000 0.082 0.000 1.248 549 F CB -0.725 38.310 39.000 0.059 0.000 0.999 549 F HN -0.313 nan 8.300 nan 0.000 0.475 550 R N -1.034 119.432 120.500 -0.057 0.000 2.096 550 R HA -0.243 4.090 4.340 -0.011 0.000 0.235 550 R C 2.411 178.690 176.300 -0.035 0.000 1.127 550 R CA 1.718 57.741 56.100 -0.128 0.000 0.968 550 R CB -0.730 29.607 30.300 0.062 0.000 0.861 550 R HN 0.435 nan 8.270 nan 0.000 0.440 551 H N 0.723 119.758 119.070 -0.058 0.000 2.353 551 H HA -0.060 4.489 4.556 -0.011 0.000 0.300 551 H C 1.862 177.153 175.328 -0.062 0.000 1.090 551 H CA 2.010 58.042 56.048 -0.027 0.000 1.327 551 H CB -0.267 29.504 29.762 0.014 0.000 1.383 551 H HN 0.199 nan 8.280 nan 0.000 0.508 552 I N -0.799 119.696 120.570 -0.124 0.000 2.226 552 I HA -0.331 3.832 4.170 -0.011 0.000 0.245 552 I C 2.622 178.611 176.117 -0.214 0.000 1.100 552 I CA 1.103 62.278 61.300 -0.208 0.000 1.374 552 I CB -0.322 37.589 38.000 -0.149 0.000 1.057 552 I HN 0.320 nan 8.210 nan 0.000 0.413 553 C N 0.171 119.293 119.300 -0.296 0.000 2.429 553 C HA -0.147 4.306 4.460 -0.011 0.000 0.277 553 C C 2.962 177.942 174.990 -0.018 0.000 1.262 553 C CA 0.776 59.658 59.018 -0.226 0.000 1.733 553 C CB -1.141 26.436 27.740 -0.271 0.000 2.010 553 C HN 0.460 nan 8.230 nan 0.000 0.483 554 R N 0.652 121.179 120.500 0.045 0.000 2.083 554 R HA -0.132 4.201 4.340 -0.011 0.000 0.237 554 R C 2.068 178.429 176.300 0.102 0.000 1.137 554 R CA 1.569 57.752 56.100 0.138 0.000 0.951 554 R CB -0.402 29.984 30.300 0.142 0.000 0.851 554 R HN 0.492 nan 8.270 nan 0.000 0.434 555 L N -0.030 121.207 121.223 0.022 0.000 2.131 555 L HA -0.240 4.093 4.340 -0.011 0.000 0.210 555 L C 2.733 179.576 176.870 -0.045 0.000 1.092 555 L CA 1.010 55.846 54.840 -0.008 0.000 0.759 555 L CB -0.324 41.676 42.059 -0.098 0.000 0.903 555 L HN 0.404 nan 8.230 nan 0.000 0.435 556 C N -1.037 118.180 119.300 -0.138 0.000 2.436 556 C HA -0.221 4.232 4.460 -0.011 0.000 0.277 556 C C 2.630 177.454 174.990 -0.275 0.000 1.241 556 C CA 0.622 59.484 59.018 -0.260 0.000 1.721 556 C CB -0.888 26.593 27.740 -0.431 0.000 2.043 556 C HN 0.461 nan 8.230 nan 0.000 0.472 557 Y N 0.356 120.610 120.300 -0.077 0.000 2.352 557 Y HA -0.171 4.371 4.550 -0.013 0.000 0.292 557 Y C 2.688 178.546 175.900 -0.069 0.000 1.136 557 Y CA 1.343 59.397 58.100 -0.077 0.000 1.227 557 Y CB -0.297 38.130 38.460 -0.055 0.000 0.991 557 Y HN 0.171 nan 8.280 nan 0.000 0.545 558 R N 0.285 120.839 120.500 0.090 0.000 2.075 558 R HA -0.097 4.236 4.340 -0.011 0.000 0.232 558 R C 1.999 178.343 176.300 0.073 0.000 1.126 558 R CA 1.326 57.464 56.100 0.064 0.000 0.963 558 R CB -0.926 29.450 30.300 0.126 0.000 0.858 558 R HN 0.166 nan 8.270 nan 0.000 0.435 559 V N 0.796 120.754 119.914 0.073 0.000 2.407 559 V HA -0.211 3.903 4.120 -0.011 0.000 0.248 559 V C 2.255 178.389 176.094 0.068 0.000 1.055 559 V CA 1.713 64.073 62.300 0.101 0.000 1.049 559 V CB -0.433 31.423 31.823 0.054 0.000 0.662 559 V HN 0.282 nan 8.190 nan 0.000 0.455 560 L N -0.313 120.911 121.223 0.001 0.000 2.046 560 L HA -0.186 4.147 4.340 -0.011 0.000 0.208 560 L C 2.719 179.606 176.870 0.027 0.000 1.077 560 L CA 1.905 56.755 54.840 0.017 0.000 0.747 560 L CB -0.685 41.360 42.059 -0.024 0.000 0.896 560 L HN 0.294 nan 8.230 nan 0.000 0.432 561 R N 0.016 120.489 120.500 -0.044 0.000 2.080 561 R HA -0.215 4.118 4.340 -0.011 0.000 0.236 561 R C 2.190 178.390 176.300 -0.167 0.000 1.137 561 R CA 2.116 58.123 56.100 -0.156 0.000 0.943 561 R CB -0.356 29.751 30.300 -0.321 0.000 0.846 561 R HN 0.433 nan 8.270 nan 0.000 0.431 562 H N -0.822 118.289 119.070 0.069 0.000 2.502 562 H HA 0.103 4.653 4.556 -0.010 0.000 0.283 562 H C 2.041 177.421 175.328 0.088 0.000 1.015 562 H CA 1.131 57.219 56.048 0.066 0.000 1.298 562 H CB 0.369 30.166 29.762 0.059 0.000 1.411 562 H HN 0.200 nan 8.280 nan 0.000 0.556 563 S N 0.254 116.064 115.700 0.184 0.000 2.453 563 S HA -0.131 4.333 4.470 -0.011 0.000 0.231 563 S C 1.844 176.570 174.600 0.211 0.000 1.005 563 S CA 1.088 59.403 58.200 0.192 0.000 0.949 563 S CB 0.032 63.333 63.200 0.169 0.000 0.774 563 S HN 0.663 nan 8.310 nan 0.000 0.510 564 Q N 0.447 120.340 119.800 0.155 0.000 2.247 564 Q HA 0.263 4.597 4.340 -0.011 0.000 0.211 564 Q C 0.499 176.589 176.000 0.148 0.000 0.861 564 Q CA -0.180 55.706 55.803 0.140 0.000 0.949 564 Q CB -0.143 28.645 28.738 0.084 0.000 1.115 564 Q HN 0.346 nan 8.270 nan 0.000 0.507 565 Q N 2.275 122.157 119.800 0.137 0.000 2.239 565 Q HA -0.098 4.236 4.340 -0.011 0.000 0.286 565 Q C -0.624 175.453 176.000 0.128 0.000 1.102 565 Q CA 0.660 56.531 55.803 0.112 0.000 0.936 565 Q CB 0.116 28.932 28.738 0.129 0.000 1.127 565 Q HN 0.293 nan 8.270 nan 0.000 0.380 566 D N 3.030 123.492 120.400 0.104 0.000 2.811 566 D HA -0.293 4.340 4.640 -0.011 0.000 0.231 566 D C -1.196 175.208 176.300 0.173 0.000 1.157 566 D CA 1.184 55.244 54.000 0.100 0.000 0.716 566 D CB -1.343 39.492 40.800 0.058 0.000 1.077 566 D HN 0.657 nan 8.370 nan 0.000 0.428 567 Y N 0.071 120.387 120.300 0.027 0.000 2.594 567 Y HA 0.212 4.757 4.550 -0.008 0.000 0.338 567 Y C 1.422 177.345 175.900 0.039 0.000 1.019 567 Y CA -1.184 56.934 58.100 0.030 0.000 1.306 567 Y CB 0.665 39.145 38.460 0.033 0.000 1.094 567 Y HN -0.173 nan 8.280 nan 0.000 0.534 568 R N 3.274 123.887 120.500 0.188 0.000 2.113 568 R HA -0.240 4.093 4.340 -0.011 0.000 0.244 568 R C 1.806 178.055 176.300 -0.086 0.000 1.142 568 R CA 2.360 58.488 56.100 0.046 0.000 0.953 568 R CB 0.051 30.394 30.300 0.072 0.000 0.860 568 R HN 0.665 nan 8.270 nan 0.000 0.438 569 K N -0.116 120.166 120.400 -0.197 0.000 2.063 569 K HA -0.168 4.146 4.320 -0.011 0.000 0.208 569 K C 1.765 178.135 176.600 -0.384 0.000 1.048 569 K CA 1.992 58.106 56.287 -0.288 0.000 0.928 569 K CB -0.072 32.260 32.500 -0.280 0.000 0.713 569 K HN 0.178 nan 8.250 nan 0.000 0.442 570 N N 0.692 118.934 118.700 -0.763 0.000 2.331 570 N HA -0.095 4.638 4.740 -0.011 0.000 0.180 570 N C 1.558 177.040 175.510 -0.047 0.000 1.019 570 N CA 0.902 53.737 53.050 -0.358 0.000 0.881 570 N CB 0.051 38.316 38.487 -0.370 0.000 0.972 570 N HN 0.297 nan 8.380 nan 0.000 0.435 571 Q N 0.509 120.272 119.800 -0.063 0.000 2.050 571 Q HA -0.093 4.240 4.340 -0.011 0.000 0.202 571 Q C 1.616 177.631 176.000 0.025 0.000 0.980 571 Q CA 1.198 57.008 55.803 0.010 0.000 0.840 571 Q CB -0.036 28.705 28.738 0.005 0.000 0.898 571 Q HN 0.505 nan 8.270 nan 0.000 0.424 572 E N -0.263 119.944 120.200 0.011 0.000 2.072 572 E HA -0.213 4.130 4.350 -0.011 0.000 0.191 572 E C 1.770 178.398 176.600 0.046 0.000 0.985 572 E CA 0.991 57.401 56.400 0.018 0.000 0.801 572 E CB -0.203 29.506 29.700 0.015 0.000 0.750 572 E HN 0.371 nan 8.360 nan 0.000 0.452 573 Y N 1.654 121.931 120.300 -0.037 0.000 2.145 573 Y HA -0.201 4.344 4.550 -0.007 0.000 0.286 573 Y C 2.071 177.987 175.900 0.028 0.000 1.145 573 Y CA 1.515 59.612 58.100 -0.005 0.000 1.148 573 Y CB -0.147 38.306 38.460 -0.013 0.000 0.981 573 Y HN -0.087 nan 8.280 nan 0.000 0.507 574 I N 0.005 120.686 120.570 0.185 0.000 2.315 574 I HA -0.289 3.874 4.170 -0.011 0.000 0.248 574 I C 2.615 178.799 176.117 0.110 0.000 1.117 574 I CA 1.122 62.553 61.300 0.219 0.000 1.404 574 I CB -0.712 37.491 38.000 0.337 0.000 1.071 574 I HN 0.347 nan 8.210 nan 0.000 0.419 575 A N 0.643 123.492 122.820 0.047 0.000 1.930 575 A HA -0.237 4.076 4.320 -0.011 0.000 0.217 575 A C 2.381 179.932 177.584 -0.056 0.000 1.175 575 A CA 1.677 53.727 52.037 0.021 0.000 0.627 575 A CB -0.427 18.565 19.000 -0.014 0.000 0.815 575 A HN 0.330 nan 8.150 nan 0.000 0.443 576 K N -0.847 119.454 120.400 -0.165 0.000 2.025 576 K HA -0.155 4.158 4.320 -0.011 0.000 0.207 576 K C 2.199 178.557 176.600 -0.403 0.000 1.049 576 K CA 1.351 57.442 56.287 -0.325 0.000 0.933 576 K CB -0.141 32.210 32.500 -0.249 0.000 0.714 576 K HN 0.376 nan 8.250 nan 0.000 0.438 577 Q N -0.253 119.292 119.800 -0.424 0.000 2.124 577 Q HA -0.180 4.153 4.340 -0.011 0.000 0.202 577 Q C 1.941 177.549 176.000 -0.652 0.000 0.977 577 Q CA 1.286 56.718 55.803 -0.619 0.000 0.850 577 Q CB -0.282 27.708 28.738 -1.247 0.000 0.901 577 Q HN 0.352 nan 8.270 nan 0.000 0.429 578 F N 0.957 120.590 119.950 -0.529 0.000 2.146 578 F HA -0.068 4.448 4.527 -0.018 0.000 0.298 578 F C 2.111 177.843 175.800 -0.113 0.000 1.096 578 F CA 1.619 59.547 58.000 -0.120 0.000 1.275 578 F CB -0.435 38.638 39.000 0.122 0.000 1.008 578 F HN 0.090 nan 8.300 nan 0.000 0.480 579 G N -0.310 108.447 108.800 -0.073 0.000 2.418 579 G HA2 -0.274 3.679 3.960 -0.011 0.000 0.217 579 G HA3 -0.274 3.679 3.960 -0.011 0.000 0.217 579 G C 1.560 176.311 174.900 -0.248 0.000 1.158 579 G CA 0.899 45.895 45.100 -0.173 0.000 0.771 579 G HN 0.343 nan 8.290 nan 0.000 0.545 580 F N 0.331 120.155 119.950 -0.210 0.000 2.102 580 F HA 0.045 4.571 4.527 -0.001 0.000 0.298 580 F C 2.768 178.413 175.800 -0.259 0.000 1.105 580 F CA 1.359 59.227 58.000 -0.220 0.000 1.239 580 F CB -0.616 38.243 39.000 -0.235 0.000 0.991 580 F HN 0.114 nan 8.300 nan 0.000 0.474 581 M N -0.142 119.386 119.600 -0.120 0.000 2.108 581 M HA -0.303 4.170 4.480 -0.011 0.000 0.261 581 M C 2.329 178.463 176.300 -0.278 0.000 1.066 581 M CA 1.844 57.037 55.300 -0.178 0.000 1.107 581 M CB -0.373 32.133 32.600 -0.156 0.000 1.356 581 M HN 0.237 nan 8.290 nan 0.000 0.406 582 Q N 0.248 119.807 119.800 -0.402 0.000 2.096 582 Q HA -0.224 4.109 4.340 -0.011 0.000 0.204 582 Q C 1.811 177.500 176.000 -0.518 0.000 0.982 582 Q CA 2.069 57.614 55.803 -0.430 0.000 0.850 582 Q CB 0.045 28.588 28.738 -0.324 0.000 0.901 582 Q HN 0.576 nan 8.270 nan 0.000 0.422 583 K N -0.273 119.880 120.400 -0.412 0.000 2.062 583 K HA -0.193 4.120 4.320 -0.011 0.000 0.205 583 K C 2.138 178.558 176.600 -0.300 0.000 1.051 583 K CA 1.279 57.299 56.287 -0.444 0.000 0.941 583 K CB -0.094 32.309 32.500 -0.162 0.000 0.719 583 K HN 0.074 nan 8.250 nan 0.000 0.440 584 Q N 1.515 121.202 119.800 -0.187 0.000 2.124 584 Q HA -0.079 4.255 4.340 -0.011 0.000 0.202 584 Q C 1.744 177.661 176.000 -0.139 0.000 0.977 584 Q CA 1.492 57.217 55.803 -0.131 0.000 0.850 584 Q CB -0.131 28.552 28.738 -0.092 0.000 0.901 584 Q HN 0.324 nan 8.270 nan 0.000 0.429 585 I N -0.711 119.748 120.570 -0.184 0.000 2.286 585 I HA 0.022 4.185 4.170 -0.011 0.000 0.245 585 I C 0.873 176.894 176.117 -0.161 0.000 1.104 585 I CA 0.802 62.011 61.300 -0.151 0.000 1.397 585 I CB -0.262 37.597 38.000 -0.234 0.000 1.072 585 I HN 0.385 nan 8.210 nan 0.000 0.417 586 G N -0.517 108.109 108.800 -0.289 0.000 3.067 586 G HA2 -0.216 3.738 3.960 -0.011 0.000 0.686 586 G HA3 -0.216 3.738 3.960 -0.011 0.000 0.686 586 G C -0.257 174.498 174.900 -0.242 0.000 1.119 586 G CA -0.650 44.289 45.100 -0.269 0.000 0.790 586 G HN 0.198 nan 8.290 nan 0.000 0.605 587 Y N 0.070 120.347 120.300 -0.039 0.000 2.509 587 Y HA 0.048 4.587 4.550 -0.018 0.000 0.293 587 Y C 2.087 177.979 175.900 -0.015 0.000 1.133 587 Y CA 1.066 59.144 58.100 -0.037 0.000 1.283 587 Y CB 0.402 38.845 38.460 -0.029 0.000 1.001 587 Y HN 0.498 nan 8.280 nan 0.000 0.555 588 D N -1.021 119.451 120.400 0.120 0.000 2.402 588 D HA -0.010 4.623 4.640 -0.011 0.000 0.216 588 D C 1.958 178.299 176.300 0.068 0.000 1.128 588 D CA 0.181 54.234 54.000 0.088 0.000 0.833 588 D CB 0.339 41.184 40.800 0.075 0.000 0.971 588 D HN 0.196 nan 8.370 nan 0.000 0.503 589 V N 0.659 120.610 119.914 0.061 0.000 2.380 589 V HA -0.235 3.878 4.120 -0.011 0.000 0.251 589 V C 2.041 178.196 176.094 0.102 0.000 1.063 589 V CA 1.568 63.916 62.300 0.080 0.000 1.055 589 V CB -0.179 31.708 31.823 0.106 0.000 0.657 589 V HN 0.216 nan 8.190 nan 0.000 0.455 590 L N -0.372 120.918 121.223 0.112 0.000 2.072 590 L HA -0.003 4.330 4.340 -0.011 0.000 0.205 590 L C 2.795 179.710 176.870 0.074 0.000 1.079 590 L CA 1.372 56.279 54.840 0.110 0.000 0.752 590 L CB -0.928 41.205 42.059 0.123 0.000 0.906 590 L HN 0.418 nan 8.230 nan 0.000 0.436 591 A N 0.258 123.118 122.820 0.066 0.000 1.877 591 A HA -0.263 4.051 4.320 -0.011 0.000 0.216 591 A C 2.173 179.785 177.584 0.047 0.000 1.186 591 A CA 1.964 54.032 52.037 0.052 0.000 0.620 591 A CB -0.482 18.547 19.000 0.049 0.000 0.822 591 A HN 0.373 nan 8.150 nan 0.000 0.443 592 E N 0.347 120.575 120.200 0.048 0.000 2.077 592 E HA -0.221 4.122 4.350 -0.011 0.000 0.193 592 E C 1.606 178.229 176.600 0.037 0.000 0.989 592 E CA 1.741 58.166 56.400 0.041 0.000 0.800 592 E CB -0.363 29.361 29.700 0.040 0.000 0.746 592 E HN 0.622 nan 8.360 nan 0.000 0.452 593 D N -1.474 118.950 120.400 0.039 0.000 2.117 593 D HA -0.115 4.518 4.640 -0.011 0.000 0.198 593 D C 1.680 177.993 176.300 0.021 0.000 0.982 593 D CA 1.841 55.855 54.000 0.023 0.000 0.828 593 D CB -0.209 40.609 40.800 0.029 0.000 0.967 593 D HN 0.175 nan 8.370 nan 0.000 0.464 594 T N -0.056 114.517 114.554 0.032 0.000 2.746 594 T HA -0.093 4.250 4.350 -0.011 0.000 0.267 594 T C 2.029 176.751 174.700 0.037 0.000 1.039 594 T CA 0.962 63.081 62.100 0.031 0.000 1.142 594 T CB -0.248 68.641 68.868 0.035 0.000 0.866 594 T HN 0.199 nan 8.240 nan 0.000 0.444 595 I N 1.036 121.630 120.570 0.040 0.000 2.179 595 I HA -0.194 3.969 4.170 -0.011 0.000 0.242 595 I C 2.710 178.869 176.117 0.069 0.000 1.088 595 I CA 1.183 62.511 61.300 0.047 0.000 1.357 595 I CB -0.629 37.397 38.000 0.043 0.000 1.051 595 I HN 0.249 nan 8.210 nan 0.000 0.409 596 T N 0.733 115.326 114.554 0.066 0.000 2.746 596 T HA -0.168 4.175 4.350 -0.011 0.000 0.267 596 T C 2.039 176.813 174.700 0.123 0.000 1.039 596 T CA 1.480 63.639 62.100 0.098 0.000 1.142 596 T CB -0.325 68.554 68.868 0.018 0.000 0.866 596 T HN 0.483 nan 8.240 nan 0.000 0.444 597 A N 1.224 124.068 122.820 0.040 0.000 1.902 597 A HA 0.022 4.335 4.320 -0.011 0.000 0.217 597 A C 2.303 179.942 177.584 0.092 0.000 1.181 597 A CA 1.177 53.233 52.037 0.031 0.000 0.623 597 A CB -0.815 18.187 19.000 0.004 0.000 0.818 597 A HN 0.480 nan 8.150 nan 0.000 0.443 598 L N -1.131 120.138 121.223 0.078 0.000 2.093 598 L HA -0.135 4.198 4.340 -0.011 0.000 0.208 598 L C 2.496 179.411 176.870 0.076 0.000 1.085 598 L CA 0.883 55.762 54.840 0.065 0.000 0.755 598 L CB -0.515 41.571 42.059 0.044 0.000 0.904 598 L HN 0.428 nan 8.230 nan 0.000 0.435 599 L N -0.441 120.847 121.223 0.109 0.000 2.131 599 L HA -0.197 4.136 4.340 -0.011 0.000 0.210 599 L C 1.694 178.551 176.870 -0.020 0.000 1.092 599 L CA 1.856 56.726 54.840 0.051 0.000 0.759 599 L CB -0.546 41.553 42.059 0.068 0.000 0.903 599 L HN 0.264 nan 8.230 nan 0.000 0.435 600 H N 0.054 119.125 119.070 0.001 0.000 2.537 600 H HA 0.296 4.845 4.556 -0.011 0.000 0.295 600 H C -0.045 175.283 175.328 -0.000 0.000 1.054 600 H CA -0.367 55.681 56.048 -0.000 0.000 1.156 600 H CB -0.636 29.125 29.762 -0.002 0.000 1.468 600 H HN 0.221 nan 8.280 nan 0.000 0.551 601 N N 2.444 121.192 118.700 0.080 0.000 2.642 601 N HA -0.213 4.521 4.740 -0.011 0.000 0.269 601 N C -0.902 174.638 175.510 0.051 0.000 1.073 601 N CA 0.651 53.730 53.050 0.048 0.000 0.748 601 N CB -0.795 37.707 38.487 0.026 0.000 0.894 601 N HN 0.570 nan 8.380 nan 0.000 0.548 602 N N 0.000 118.730 118.700 0.051 0.000 1.763 602 N HA 0.000 4.733 4.740 -0.011 0.000 0.220 602 N CA 0.000 53.070 53.050 0.034 0.000 0.885 602 N CB 0.000 38.506 38.487 0.031 0.000 1.341 602 N HN 0.000 nan 8.380 nan 0.000 0.667