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 1fc1_1_B DATA FIRST_RESID 238 DATA SEQUENCE PSVFLFPPKP KDTLMISRTP EVTcVVVDVS HEDPQVKFNW YVDGVQVHNA DATA SEQUENCE KTKPREQQYN STYRVVSVLT VLHQNWLDGK EYKcKVSNKA LPAPIEKTIS DATA SEQUENCE KAKGQPREPQ VYTLPPSREE MTKNQVSLTc LVKGFYPSDI AVEWESNGQP DATA SEQUENCE ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW QQGNVFScSV MHEALHNHYT DATA SEQUENCE QKSLSLS 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 238 P HA 0.000 nan 4.420 nan 0.000 0.216 238 P C 0.000 177.229 177.300 -0.118 0.000 1.155 238 P CA 0.000 63.064 63.100 -0.059 0.000 0.800 238 P CB 0.000 31.669 31.700 -0.052 0.000 0.726 239 S N -0.197 115.405 115.700 -0.164 0.000 2.719 239 S HA 0.791 5.261 4.470 -0.000 0.000 0.285 239 S C 0.056 174.409 174.600 -0.412 0.000 1.137 239 S CA -0.610 57.410 58.200 -0.300 0.000 1.012 239 S CB 1.383 64.356 63.200 -0.380 0.000 1.134 239 S HN 0.190 nan 8.310 nan 0.000 0.544 240 V N 1.196 120.784 119.914 -0.544 0.000 2.680 240 V HA 0.601 4.721 4.120 -0.000 0.000 0.309 240 V C -1.430 174.229 176.094 -0.725 0.000 1.052 240 V CA -0.653 61.366 62.300 -0.469 0.000 0.908 240 V CB 1.075 32.727 31.823 -0.285 0.000 1.001 240 V HN 0.733 nan 8.190 nan 0.000 0.431 241 F N 2.985 122.890 119.950 -0.075 0.000 2.518 241 F HA 0.597 5.124 4.527 -0.000 0.000 0.323 241 F C -0.219 175.373 175.800 -0.347 0.000 1.129 241 F CA -0.567 57.282 58.000 -0.251 0.000 0.920 241 F CB 1.782 40.578 39.000 -0.340 0.000 1.160 241 F HN 0.198 nan 8.300 nan 0.000 0.440 242 L N 4.095 125.206 121.223 -0.186 0.000 2.264 242 L HA 0.473 4.813 4.340 -0.000 0.000 0.289 242 L C -1.168 175.577 176.870 -0.208 0.000 1.044 242 L CA -0.470 54.325 54.840 -0.074 0.000 0.807 242 L CB 0.761 42.858 42.059 0.063 0.000 1.192 242 L HN 0.504 nan 8.230 nan 0.000 0.425 243 F N 4.862 124.913 119.950 0.169 0.000 2.458 243 F HA 0.482 5.009 4.527 -0.000 0.000 0.336 243 F C -1.925 173.896 175.800 0.035 0.000 1.114 243 F CA -2.471 55.586 58.000 0.095 0.000 0.987 243 F CB 1.084 40.117 39.000 0.055 0.000 1.130 243 F HN 0.305 nan 8.300 nan 0.000 0.458 244 P HA 0.239 nan 4.420 nan 0.000 0.276 244 P C -2.599 174.563 177.300 -0.229 0.000 1.244 244 P CA -1.607 61.472 63.100 -0.035 0.000 0.801 244 P CB -0.028 31.744 31.700 0.119 0.000 1.006 245 P HA 0.139 nan 4.420 nan 0.000 0.269 245 P C -0.408 176.667 177.300 -0.376 0.000 1.215 245 P CA 0.087 62.853 63.100 -0.556 0.000 0.780 245 P CB 0.404 31.585 31.700 -0.866 0.000 0.898 246 K N 3.319 123.562 120.400 -0.262 0.000 2.276 246 K HA 0.166 4.486 4.320 -0.000 0.000 0.283 246 K C -1.565 174.948 176.600 -0.145 0.000 1.044 246 K CA -1.480 54.712 56.287 -0.158 0.000 0.944 246 K CB 0.394 32.827 32.500 -0.112 0.000 1.012 246 K HN 0.295 nan 8.250 nan 0.000 0.472 247 P HA -0.201 nan 4.420 nan 0.000 0.222 247 P C 0.792 178.055 177.300 -0.060 0.000 1.142 247 P CA 1.273 64.337 63.100 -0.061 0.000 0.788 247 P CB 0.258 31.943 31.700 -0.025 0.000 0.767 248 K N -0.189 120.179 120.400 -0.053 0.000 2.186 248 K HA -0.059 4.261 4.320 -0.000 0.000 0.202 248 K C 1.552 178.136 176.600 -0.026 0.000 1.052 248 K CA 0.754 57.025 56.287 -0.026 0.000 0.965 248 K CB -0.161 32.336 32.500 -0.005 0.000 0.746 248 K HN -0.040 nan 8.250 nan 0.000 0.457 249 D N 0.144 120.499 120.400 -0.074 0.000 2.263 249 D HA -0.105 4.535 4.640 -0.000 0.000 0.208 249 D C 1.357 177.573 176.300 -0.140 0.000 0.971 249 D CA 1.611 55.549 54.000 -0.104 0.000 0.867 249 D CB 0.315 41.005 40.800 -0.183 0.000 0.929 249 D HN 0.430 nan 8.370 nan 0.000 0.492 250 T N -2.255 112.217 114.554 -0.138 0.000 3.001 250 T HA 0.188 4.538 4.350 -0.000 0.000 0.251 250 T C 1.948 176.716 174.700 0.113 0.000 1.040 250 T CA -0.171 61.858 62.100 -0.118 0.000 0.985 250 T CB 0.062 68.823 68.868 -0.178 0.000 1.011 250 T HN 0.039 nan 8.240 nan 0.000 0.509 251 L N -0.197 121.052 121.223 0.044 0.000 2.585 251 L HA 0.485 4.825 4.340 -0.000 0.000 0.226 251 L C 0.688 177.696 176.870 0.230 0.000 1.113 251 L CA 0.228 55.065 54.840 -0.006 0.000 0.876 251 L CB -0.023 41.889 42.059 -0.245 0.000 1.072 251 L HN 0.219 nan 8.230 nan 0.000 0.468 252 M N 0.778 120.501 119.600 0.205 0.000 2.125 252 M HA 0.236 4.716 4.480 -0.000 0.000 0.321 252 M C 1.059 177.485 176.300 0.209 0.000 0.983 252 M CA -0.280 55.125 55.300 0.176 0.000 0.934 252 M CB 2.428 35.094 32.600 0.110 0.000 1.542 252 M HN 0.064 nan 8.290 nan 0.000 0.424 253 I N -0.832 119.750 120.570 0.021 0.000 2.756 253 I HA -0.088 4.082 4.170 -0.000 0.000 0.262 253 I C 1.457 177.545 176.117 -0.048 0.000 1.225 253 I CA 1.180 62.331 61.300 -0.249 0.000 1.472 253 I CB -0.044 37.779 38.000 -0.296 0.000 1.094 253 I HN 0.535 nan 8.210 nan 0.000 0.454 254 S N 1.086 116.800 115.700 0.022 0.000 2.399 254 S HA 0.009 4.479 4.470 -0.000 0.000 0.231 254 S C 0.958 175.591 174.600 0.054 0.000 1.022 254 S CA 0.849 59.063 58.200 0.023 0.000 0.983 254 S CB -0.329 62.881 63.200 0.017 0.000 0.803 254 S HN 0.538 nan 8.310 nan 0.000 0.480 255 R N 1.087 121.651 120.500 0.107 0.000 2.540 255 R HA 0.468 4.808 4.340 -0.000 0.000 0.287 255 R C -0.887 175.472 176.300 0.098 0.000 0.980 255 R CA -0.187 55.961 56.100 0.081 0.000 0.966 255 R CB 0.819 31.153 30.300 0.056 0.000 1.106 255 R HN -0.076 nan 8.270 nan 0.000 0.480 256 T N 4.682 119.237 114.554 0.002 0.000 2.801 256 T HA 0.266 4.616 4.350 -0.000 0.000 0.306 256 T C -2.241 172.358 174.700 -0.169 0.000 1.020 256 T CA -1.564 60.503 62.100 -0.056 0.000 0.948 256 T CB 1.136 69.983 68.868 -0.035 0.000 0.962 256 T HN 0.347 nan 8.240 nan 0.000 0.465 257 P HA 0.279 nan 4.420 nan 0.000 0.272 257 P C -0.454 176.640 177.300 -0.343 0.000 1.223 257 P CA -0.368 62.506 63.100 -0.377 0.000 0.784 257 P CB 0.671 32.041 31.700 -0.551 0.000 0.923 258 E N -0.372 119.614 120.200 -0.357 0.000 2.390 258 E HA 0.532 4.882 4.350 -0.000 0.000 0.277 258 E C -1.556 174.821 176.600 -0.371 0.000 0.939 258 E CA -1.192 54.998 56.400 -0.351 0.000 0.769 258 E CB 1.373 30.916 29.700 -0.262 0.000 1.251 258 E HN -0.019 nan 8.360 nan 0.000 0.450 259 V N 1.646 121.326 119.914 -0.390 0.000 2.370 259 V HA 0.358 4.478 4.120 -0.000 0.000 0.283 259 V C -0.426 175.622 176.094 -0.076 0.000 1.023 259 V CA -0.433 61.724 62.300 -0.240 0.000 0.857 259 V CB 1.504 33.173 31.823 -0.256 0.000 0.985 259 V HN 0.763 nan 8.190 nan 0.000 0.443 260 T N 3.991 118.616 114.554 0.118 0.000 2.756 260 T HA 0.217 4.567 4.350 -0.000 0.000 0.290 260 T C -0.339 174.629 174.700 0.446 0.000 0.985 260 T CA -0.197 62.036 62.100 0.221 0.000 0.955 260 T CB 0.884 69.831 68.868 0.133 0.000 0.930 260 T HN 0.730 nan 8.240 nan 0.000 0.451 261 c N 5.558 124.458 118.600 0.501 0.000 2.225 261 c HA 0.591 5.161 4.570 -0.000 0.000 0.328 261 c C 0.058 174.435 174.090 0.479 0.000 1.187 261 c CA -0.403 56.234 56.329 0.514 0.000 1.665 261 c CB -1.550 41.322 42.510 0.603 0.000 2.253 261 c HN 0.711 nan 8.230 nan 0.000 0.497 262 V N 7.727 127.917 119.914 0.460 0.000 2.328 262 V HA 0.315 4.435 4.120 -0.000 0.000 0.278 262 V C 0.036 176.322 176.094 0.320 0.000 1.021 262 V CA -0.355 62.199 62.300 0.423 0.000 0.838 262 V CB 1.344 33.491 31.823 0.540 0.000 0.999 262 V HN 0.651 nan 8.190 nan 0.000 0.447 263 V N 6.809 126.884 119.914 0.268 0.000 2.364 263 V HA 0.427 4.547 4.120 -0.000 0.000 0.272 263 V C 0.265 176.413 176.094 0.090 0.000 1.036 263 V CA -0.268 62.089 62.300 0.096 0.000 0.880 263 V CB 1.482 33.301 31.823 -0.007 0.000 0.991 263 V HN 0.740 nan 8.190 nan 0.000 0.460 264 V N 1.311 121.269 119.914 0.073 0.000 3.267 264 V HA 0.686 4.806 4.120 -0.000 0.000 0.317 264 V C 0.500 176.611 176.094 0.028 0.000 1.131 264 V CA -0.776 61.565 62.300 0.069 0.000 1.031 264 V CB 1.471 33.395 31.823 0.168 0.000 1.159 264 V HN 0.750 nan 8.190 nan 0.000 0.454 265 D N -0.920 119.499 120.400 0.032 0.000 2.983 265 D HA -0.144 4.496 4.640 -0.000 0.000 0.225 265 D C 0.217 176.520 176.300 0.006 0.000 1.174 265 D CA 1.108 55.119 54.000 0.019 0.000 0.831 265 D CB -1.442 39.373 40.800 0.024 0.000 1.104 265 D HN 0.664 nan 8.370 nan 0.000 0.421 266 V N 0.996 120.920 119.914 0.018 0.000 2.416 266 V HA 0.009 4.129 4.120 -0.000 0.000 0.267 266 V C 0.944 177.076 176.094 0.064 0.000 1.007 266 V CA 0.314 62.639 62.300 0.042 0.000 1.102 266 V CB 0.599 32.471 31.823 0.081 0.000 1.035 266 V HN 0.086 nan 8.190 nan 0.000 0.473 267 S N 5.456 121.180 115.700 0.040 0.000 2.489 267 S HA 0.261 4.731 4.470 -0.000 0.000 0.277 267 S C 1.227 175.904 174.600 0.129 0.000 1.230 267 S CA -0.530 57.688 58.200 0.030 0.000 1.053 267 S CB 0.447 63.677 63.200 0.050 0.000 0.955 267 S HN 0.845 nan 8.310 nan 0.000 0.488 268 H N 2.588 121.795 119.070 0.227 0.000 2.064 268 H HA -0.292 4.264 4.556 -0.000 0.000 0.220 268 H C 1.841 177.285 175.328 0.193 0.000 1.177 268 H CA 2.625 58.847 56.048 0.289 0.000 1.450 268 H CB -0.214 29.636 29.762 0.146 0.000 1.750 268 H HN 0.772 nan 8.280 nan 0.000 0.703 269 E N 1.009 121.363 120.200 0.256 0.000 2.358 269 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 269 E C -0.280 176.372 176.600 0.086 0.000 1.010 269 E CA 0.502 56.989 56.400 0.146 0.000 0.856 269 E CB 0.231 29.993 29.700 0.105 0.000 0.795 269 E HN 0.447 nan 8.360 nan 0.000 0.504 270 D N 0.386 120.832 120.400 0.076 0.000 2.634 270 D HA 0.087 4.727 4.640 -0.000 0.000 0.318 270 D C -2.073 174.225 176.300 -0.004 0.000 1.226 270 D CA -1.407 52.608 54.000 0.026 0.000 0.899 270 D CB 1.336 42.143 40.800 0.012 0.000 1.025 270 D HN 0.104 nan 8.370 nan 0.000 0.501 271 P HA -0.065 nan 4.420 nan 0.000 0.245 271 P C -0.105 177.107 177.300 -0.147 0.000 1.212 271 P CA 0.334 63.326 63.100 -0.180 0.000 0.774 271 P CB 0.296 31.767 31.700 -0.383 0.000 0.999 272 Q N 0.710 120.461 119.800 -0.081 0.000 2.534 272 Q HA 0.241 4.581 4.340 -0.000 0.000 0.223 272 Q C -0.455 175.513 176.000 -0.053 0.000 1.239 272 Q CA -0.323 55.446 55.803 -0.056 0.000 0.936 272 Q CB 0.346 29.063 28.738 -0.036 0.000 1.457 272 Q HN 0.001 nan 8.270 nan 0.000 0.547 273 V N 2.486 122.376 119.914 -0.040 0.000 2.465 273 V HA 0.246 4.366 4.120 -0.000 0.000 0.279 273 V C 0.149 176.236 176.094 -0.012 0.000 1.045 273 V CA -0.501 61.757 62.300 -0.071 0.000 0.938 273 V CB 1.264 33.057 31.823 -0.050 0.000 0.986 273 V HN 0.523 nan 8.190 nan 0.000 0.467 274 K N 4.639 124.975 120.400 -0.107 0.000 2.579 274 K HA 0.443 4.763 4.320 -0.000 0.000 0.225 274 K C -1.309 175.242 176.600 -0.081 0.000 0.992 274 K CA -0.511 55.765 56.287 -0.019 0.000 1.018 274 K CB 0.522 33.009 32.500 -0.022 0.000 1.249 274 K HN 0.491 nan 8.250 nan 0.000 0.489 275 F N 2.530 122.462 119.950 -0.030 0.000 2.467 275 F HA 0.212 4.739 4.527 -0.000 0.000 0.362 275 F C 0.609 176.366 175.800 -0.071 0.000 1.090 275 F CA -0.199 57.763 58.000 -0.064 0.000 1.202 275 F CB 0.589 39.614 39.000 0.042 0.000 1.113 275 F HN 0.335 nan 8.300 nan 0.000 0.541 276 N N 4.051 122.748 118.700 -0.005 0.000 2.443 276 N HA 0.169 4.909 4.740 -0.000 0.000 0.269 276 N C -1.614 173.871 175.510 -0.042 0.000 0.985 276 N CA -0.518 52.517 53.050 -0.025 0.000 0.921 276 N CB 1.173 39.713 38.487 0.089 0.000 1.195 276 N HN 0.597 nan 8.380 nan 0.000 0.492 277 W N 2.371 123.624 121.300 -0.079 0.000 2.318 277 W HA 0.358 5.018 4.660 0.000 0.000 0.315 277 W C -0.654 175.789 176.519 -0.127 0.000 1.033 277 W CA -0.623 56.736 57.345 0.024 0.000 1.275 277 W CB 0.771 30.260 29.460 0.049 0.000 1.250 277 W HN 0.377 nan 8.180 nan 0.000 0.421 278 Y N 2.756 123.248 120.300 0.320 0.000 2.328 278 Y HA 0.432 4.982 4.550 -0.000 0.000 0.337 278 Y C 0.163 176.211 175.900 0.247 0.000 0.966 278 Y CA -1.410 56.816 58.100 0.209 0.000 1.136 278 Y CB 0.964 39.478 38.460 0.091 0.000 1.170 278 Y HN -0.044 nan 8.280 nan 0.000 0.470 279 V N 4.136 124.217 119.914 0.278 0.000 2.356 279 V HA 0.134 4.254 4.120 -0.000 0.000 0.258 279 V C 0.424 176.525 176.094 0.013 0.000 1.065 279 V CA 0.103 62.461 62.300 0.097 0.000 0.935 279 V CB -0.005 31.857 31.823 0.064 0.000 1.061 279 V HN 1.066 nan 8.190 nan 0.000 0.484 280 D N 4.771 125.142 120.400 -0.049 0.000 4.493 280 D HA -0.247 4.393 4.640 -0.000 0.000 0.184 280 D C 1.740 178.045 176.300 0.009 0.000 0.799 280 D CA 2.262 56.223 54.000 -0.064 0.000 1.795 280 D CB -1.395 39.339 40.800 -0.110 0.000 1.062 280 D HN 0.639 nan 8.370 nan 0.000 0.445 281 G N -0.517 108.298 108.800 0.025 0.000 2.559 281 G HA2 0.332 4.292 3.960 -0.000 0.000 0.209 281 G HA3 0.332 4.292 3.960 -0.000 0.000 0.209 281 G C 0.552 175.526 174.900 0.123 0.000 1.151 281 G CA 0.816 45.948 45.100 0.053 0.000 0.824 281 G HN 1.011 nan 8.290 nan 0.000 0.543 282 V N -1.123 118.866 119.914 0.124 0.000 2.427 282 V HA 0.516 4.636 4.120 -0.000 0.000 0.286 282 V C -0.135 176.051 176.094 0.154 0.000 1.034 282 V CA -1.231 61.153 62.300 0.140 0.000 0.893 282 V CB 1.465 33.339 31.823 0.084 0.000 0.982 282 V HN 0.243 nan 8.190 nan 0.000 0.452 283 Q N 2.741 122.605 119.800 0.107 0.000 2.242 283 Q HA 0.128 4.468 4.340 -0.000 0.000 0.284 283 Q C 0.870 176.853 176.000 -0.029 0.000 1.130 283 Q CA 0.129 55.824 55.803 -0.182 0.000 0.940 283 Q CB 1.321 29.793 28.738 -0.444 0.000 1.146 283 Q HN 1.110 nan 8.270 nan 0.000 0.388 284 V N 2.010 121.945 119.914 0.035 0.000 3.623 284 V HA -0.100 4.020 4.120 -0.000 0.000 0.274 284 V C 1.388 177.548 176.094 0.110 0.000 1.244 284 V CA 0.930 63.281 62.300 0.085 0.000 1.182 284 V CB -1.271 30.619 31.823 0.111 0.000 0.925 284 V HN 1.026 nan 8.190 nan 0.000 0.462 285 H N 2.382 121.425 119.070 -0.045 0.000 1.452 285 H HA -0.423 4.133 4.556 -0.000 0.000 0.090 285 H C 1.672 177.013 175.328 0.021 0.000 0.987 285 H CA 3.110 59.134 56.048 -0.040 0.000 1.901 285 H CB -1.242 28.496 29.762 -0.039 0.000 2.257 285 H HN 0.593 nan 8.280 nan 0.000 0.961 286 N N 1.416 120.334 118.700 0.363 0.000 2.132 286 N HA 0.158 4.898 4.740 -0.000 0.000 0.187 286 N C 1.729 177.284 175.510 0.075 0.000 1.038 286 N CA 1.220 54.389 53.050 0.198 0.000 0.846 286 N CB 0.083 38.651 38.487 0.134 0.000 1.012 286 N HN 0.682 nan 8.380 nan 0.000 0.429 287 A N 0.884 123.737 122.820 0.056 0.000 5.023 287 A HA -0.327 3.993 4.320 -0.000 0.000 0.346 287 A C 0.790 178.363 177.584 -0.018 0.000 1.724 287 A CA 2.357 54.402 52.037 0.013 0.000 0.700 287 A CB -1.050 17.944 19.000 -0.011 0.000 1.464 287 A HN 0.375 nan 8.150 nan 0.000 0.404 288 K N -0.164 120.199 120.400 -0.061 0.000 3.306 288 K HA 0.446 4.766 4.320 -0.000 0.000 0.169 288 K C -0.762 175.761 176.600 -0.129 0.000 1.110 288 K CA 0.863 57.105 56.287 -0.074 0.000 0.783 288 K CB 0.254 32.712 32.500 -0.069 0.000 0.958 288 K HN 0.640 nan 8.250 nan 0.000 0.581 289 T N 1.713 116.196 114.554 -0.119 0.000 2.851 289 T HA 0.227 4.577 4.350 -0.000 0.000 0.298 289 T C -0.537 174.105 174.700 -0.097 0.000 0.977 289 T CA 0.025 62.033 62.100 -0.152 0.000 1.126 289 T CB 0.560 69.409 68.868 -0.033 0.000 0.916 289 T HN 0.227 nan 8.240 nan 0.000 0.529 290 K N 4.748 125.068 120.400 -0.132 0.000 2.764 290 K HA 0.300 4.620 4.320 -0.000 0.000 0.239 290 K C -2.578 173.940 176.600 -0.138 0.000 1.048 290 K CA -1.562 54.662 56.287 -0.106 0.000 1.057 290 K CB 1.157 33.603 32.500 -0.089 0.000 1.251 290 K HN 0.319 nan 8.250 nan 0.000 0.524 291 P HA 0.260 nan 4.420 nan 0.000 0.323 291 P C -1.142 176.103 177.300 -0.092 0.000 1.319 291 P CA -0.491 62.489 63.100 -0.201 0.000 0.741 291 P CB 0.472 32.041 31.700 -0.218 0.000 1.545 292 R N -1.781 118.688 120.500 -0.052 0.000 6.750 292 R HA 0.018 4.358 4.340 -0.000 0.000 0.242 292 R C -1.333 174.982 176.300 0.024 0.000 0.885 292 R CA -0.396 55.702 56.100 -0.005 0.000 1.656 292 R CB -0.072 30.227 30.300 -0.002 0.000 1.184 292 R HN 0.579 nan 8.270 nan 0.000 0.835 293 E N 2.862 123.085 120.200 0.037 0.000 2.313 293 E HA 0.182 4.532 4.350 -0.000 0.000 0.276 293 E C -1.063 175.609 176.600 0.121 0.000 1.031 293 E CA -0.111 56.326 56.400 0.062 0.000 0.857 293 E CB 1.072 30.775 29.700 0.004 0.000 1.040 293 E HN 0.387 nan 8.360 nan 0.000 0.408 294 Q N 3.269 123.174 119.800 0.175 0.000 2.290 294 Q HA 0.131 4.471 4.340 -0.000 0.000 0.269 294 Q C -1.188 175.013 176.000 0.334 0.000 1.016 294 Q CA -0.449 55.492 55.803 0.229 0.000 0.754 294 Q CB 2.128 30.978 28.738 0.186 0.000 1.247 294 Q HN 0.487 nan 8.270 nan 0.000 0.451 295 Q N 3.072 123.066 119.800 0.323 0.000 2.402 295 Q HA 0.155 4.495 4.340 -0.000 0.000 0.238 295 Q C -1.194 174.911 176.000 0.175 0.000 1.126 295 Q CA 0.061 55.951 55.803 0.145 0.000 0.904 295 Q CB 0.347 29.147 28.738 0.103 0.000 1.357 295 Q HN 0.477 nan 8.270 nan 0.000 0.491 296 Y N 2.192 122.420 120.300 -0.120 0.000 2.564 296 Y HA 0.109 4.659 4.550 -0.000 0.000 0.347 296 Y C 1.643 177.487 175.900 -0.093 0.000 1.284 296 Y CA -0.832 57.224 58.100 -0.073 0.000 1.449 296 Y CB 0.137 38.574 38.460 -0.038 0.000 1.606 296 Y HN 0.750 nan 8.280 nan 0.000 0.594 297 N N 0.292 119.045 118.700 0.088 0.000 1.335 297 N HA -0.353 4.387 4.740 -0.000 0.000 0.139 297 N C 0.639 176.162 175.510 0.022 0.000 0.246 297 N CA 2.703 55.781 53.050 0.047 0.000 1.180 297 N CB -1.193 37.352 38.487 0.097 0.000 1.413 297 N HN 0.442 nan 8.380 nan 0.000 0.478 298 S N -0.836 114.875 115.700 0.019 0.000 3.022 298 S HA 0.376 4.846 4.470 -0.000 0.000 0.247 298 S C -0.894 173.656 174.600 -0.082 0.000 0.845 298 S CA 0.450 58.691 58.200 0.068 0.000 1.104 298 S CB -0.536 62.732 63.200 0.115 0.000 1.228 298 S HN 0.836 nan 8.310 nan 0.000 0.532 299 T N -1.003 113.360 114.554 -0.319 0.000 2.648 299 T HA 0.620 4.970 4.350 -0.000 0.000 0.304 299 T C -1.671 172.710 174.700 -0.532 0.000 1.312 299 T CA -0.601 61.193 62.100 -0.510 0.000 1.023 299 T CB 0.760 69.525 68.868 -0.172 0.000 1.612 299 T HN 0.062 nan 8.240 nan 0.000 0.487 300 Y N -0.068 120.144 120.300 -0.146 0.000 2.509 300 Y HA 0.771 5.321 4.550 -0.000 0.000 0.341 300 Y C 0.402 176.233 175.900 -0.116 0.000 1.038 300 Y CA -1.124 56.926 58.100 -0.083 0.000 1.089 300 Y CB 1.901 40.320 38.460 -0.069 0.000 1.241 300 Y HN 0.648 nan 8.280 nan 0.000 0.468 301 R N 1.953 122.468 120.500 0.025 0.000 2.468 301 R HA 0.705 5.045 4.340 -0.000 0.000 0.302 301 R C -2.445 173.853 176.300 -0.004 0.000 1.041 301 R CA -0.439 55.576 56.100 -0.141 0.000 0.899 301 R CB 0.833 30.747 30.300 -0.645 0.000 1.167 301 R HN 0.563 nan 8.270 nan 0.000 0.483 302 V N 4.776 124.743 119.914 0.087 0.000 2.448 302 V HA 0.511 4.631 4.120 -0.000 0.000 0.295 302 V C -0.495 175.748 176.094 0.249 0.000 1.025 302 V CA -0.801 61.599 62.300 0.166 0.000 0.859 302 V CB 1.878 33.859 31.823 0.262 0.000 0.988 302 V HN 0.456 nan 8.190 nan 0.000 0.431 303 V N 3.041 122.999 119.914 0.075 0.000 2.531 303 V HA 0.566 4.686 4.120 -0.000 0.000 0.301 303 V C -0.130 175.796 176.094 -0.279 0.000 1.034 303 V CA -0.317 61.986 62.300 0.005 0.000 0.865 303 V CB 1.982 33.818 31.823 0.022 0.000 0.995 303 V HN 0.852 nan 8.190 nan 0.000 0.424 304 S N 3.648 119.044 115.700 -0.506 0.000 2.478 304 S HA 0.705 5.175 4.470 -0.000 0.000 0.312 304 S C -0.722 173.826 174.600 -0.087 0.000 1.094 304 S CA -0.417 57.505 58.200 -0.464 0.000 1.081 304 S CB 1.447 64.129 63.200 -0.864 0.000 1.007 304 S HN 0.487 nan 8.310 nan 0.000 0.475 305 V N 5.946 125.769 119.914 -0.152 0.000 2.407 305 V HA 0.518 4.638 4.120 -0.000 0.000 0.278 305 V C -0.300 175.573 176.094 -0.367 0.000 1.037 305 V CA -0.679 61.503 62.300 -0.196 0.000 0.900 305 V CB 1.258 32.985 31.823 -0.159 0.000 0.983 305 V HN 0.771 nan 8.190 nan 0.000 0.459 306 L N 5.193 126.068 121.223 -0.580 0.000 2.313 306 L HA 0.605 4.945 4.340 -0.000 0.000 0.283 306 L C 0.395 176.972 176.870 -0.488 0.000 1.013 306 L CA 0.437 54.853 54.840 -0.707 0.000 0.816 306 L CB 1.952 43.191 42.059 -1.367 0.000 1.236 306 L HN 0.690 nan 8.230 nan 0.000 0.419 307 T N 3.721 118.072 114.554 -0.338 0.000 2.918 307 T HA 0.421 4.771 4.350 -0.000 0.000 0.302 307 T C -0.141 174.400 174.700 -0.264 0.000 1.045 307 T CA -0.198 61.744 62.100 -0.263 0.000 1.114 307 T CB 0.899 69.669 68.868 -0.163 0.000 0.965 307 T HN 0.409 nan 8.240 nan 0.000 0.540 308 V N 3.324 123.075 119.914 -0.271 0.000 2.667 308 V HA 0.398 4.518 4.120 -0.000 0.000 0.308 308 V C -0.306 175.748 176.094 -0.066 0.000 1.048 308 V CA -0.951 61.225 62.300 -0.207 0.000 0.928 308 V CB 1.769 33.362 31.823 -0.383 0.000 1.004 308 V HN 0.600 nan 8.190 nan 0.000 0.444 309 L N 3.811 125.092 121.223 0.098 0.000 2.265 309 L HA 0.407 4.747 4.340 -0.000 0.000 0.288 309 L C 1.202 178.224 176.870 0.254 0.000 1.058 309 L CA 0.143 55.104 54.840 0.202 0.000 0.809 309 L CB 0.558 42.737 42.059 0.200 0.000 1.179 309 L HN 0.644 nan 8.230 nan 0.000 0.429 310 H N 0.643 119.783 119.070 0.115 0.000 2.297 310 H HA -0.283 4.273 4.556 -0.000 0.000 0.289 310 H C 1.618 177.076 175.328 0.216 0.000 1.105 310 H CA 2.493 58.634 56.048 0.156 0.000 1.219 310 H CB -0.165 29.666 29.762 0.115 0.000 1.351 310 H HN 0.657 nan 8.280 nan 0.000 0.481 311 Q N 0.045 120.038 119.800 0.322 0.000 2.077 311 Q HA -0.197 4.143 4.340 -0.000 0.000 0.206 311 Q C 2.107 178.225 176.000 0.198 0.000 0.989 311 Q CA 1.774 57.703 55.803 0.212 0.000 0.853 311 Q CB -0.267 28.560 28.738 0.149 0.000 0.907 311 Q HN 0.573 nan 8.270 nan 0.000 0.418 312 N N 0.418 119.256 118.700 0.230 0.000 2.043 312 N HA -0.189 4.551 4.740 -0.000 0.000 0.193 312 N C 1.170 176.840 175.510 0.267 0.000 1.037 312 N CA 1.295 54.479 53.050 0.222 0.000 0.851 312 N CB -0.417 38.250 38.487 0.299 0.000 1.027 312 N HN 0.398 nan 8.380 nan 0.000 0.422 313 W N 1.524 122.947 121.300 0.206 0.000 2.335 313 W HA -0.125 4.535 4.660 -0.000 0.000 0.311 313 W C 1.233 177.827 176.519 0.125 0.000 1.213 313 W CA 1.093 58.557 57.345 0.198 0.000 1.274 313 W CB -0.377 29.139 29.460 0.094 0.000 1.148 313 W HN 0.101 nan 8.180 nan 0.000 0.498 314 L N 0.354 121.679 121.223 0.169 0.000 2.217 314 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 314 L C 1.553 178.416 176.870 -0.011 0.000 1.107 314 L CA 1.053 55.928 54.840 0.059 0.000 0.783 314 L CB -0.734 41.427 42.059 0.170 0.000 0.919 314 L HN -0.234 nan 8.230 nan 0.000 0.442 315 D N 0.055 120.464 120.400 0.014 0.000 2.340 315 D HA 0.084 4.724 4.640 -0.000 0.000 0.220 315 D C 1.450 177.716 176.300 -0.056 0.000 1.039 315 D CA 0.877 54.873 54.000 -0.007 0.000 0.866 315 D CB 0.521 41.333 40.800 0.020 0.000 0.913 315 D HN 0.327 nan 8.370 nan 0.000 0.523 316 G N 1.265 109.989 108.800 -0.127 0.000 2.137 316 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.237 316 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.237 316 G C 0.331 175.140 174.900 -0.151 0.000 1.002 316 G CA -0.313 44.673 45.100 -0.191 0.000 0.702 316 G HN 0.089 nan 8.290 nan 0.000 0.515 317 K N 0.877 121.202 120.400 -0.125 0.000 2.414 317 K HA 0.180 4.500 4.320 -0.000 0.000 0.272 317 K C 0.871 177.352 176.600 -0.199 0.000 0.993 317 K CA 0.150 56.338 56.287 -0.164 0.000 0.964 317 K CB 0.565 32.930 32.500 -0.225 0.000 0.925 317 K HN 0.603 nan 8.250 nan 0.000 0.487 318 E N 1.589 121.681 120.200 -0.179 0.000 2.331 318 E HA 0.118 4.468 4.350 -0.000 0.000 0.272 318 E C -0.799 175.701 176.600 -0.165 0.000 1.036 318 E CA -0.148 56.199 56.400 -0.088 0.000 0.864 318 E CB 0.580 30.261 29.700 -0.031 0.000 1.035 318 E HN 0.292 nan 8.360 nan 0.000 0.408 319 Y N 1.459 121.889 120.300 0.216 0.000 2.331 319 Y HA 0.245 4.795 4.550 -0.000 0.000 0.334 319 Y C 0.120 176.212 175.900 0.320 0.000 0.960 319 Y CA -0.656 57.646 58.100 0.337 0.000 1.130 319 Y CB 1.588 40.308 38.460 0.433 0.000 1.164 319 Y HN 0.263 nan 8.280 nan 0.000 0.458 320 K N 3.943 124.610 120.400 0.446 0.000 2.483 320 K HA 0.512 4.832 4.320 -0.000 0.000 0.256 320 K C -1.513 175.040 176.600 -0.078 0.000 0.961 320 K CA -0.498 55.886 56.287 0.162 0.000 0.873 320 K CB 0.984 33.544 32.500 0.100 0.000 1.107 320 K HN 0.787 nan 8.250 nan 0.000 0.432 321 c N 5.196 123.528 118.600 -0.448 0.000 2.273 321 c HA 0.428 4.998 4.570 -0.000 0.000 0.328 321 c C -0.461 173.373 174.090 -0.427 0.000 1.275 321 c CA -0.541 55.251 56.329 -0.896 0.000 1.704 321 c CB -0.453 41.511 42.510 -0.910 0.000 2.326 321 c HN 0.944 nan 8.230 nan 0.000 0.517 322 K N 5.812 126.016 120.400 -0.326 0.000 2.464 322 K HA 0.545 4.865 4.320 -0.000 0.000 0.252 322 K C -0.935 175.522 176.600 -0.238 0.000 1.000 322 K CA -0.396 55.767 56.287 -0.208 0.000 0.951 322 K CB 0.962 33.410 32.500 -0.086 0.000 1.183 322 K HN 0.659 nan 8.250 nan 0.000 0.445 323 V N 2.705 122.433 119.914 -0.310 0.000 2.546 323 V HA 0.264 4.384 4.120 -0.000 0.000 0.284 323 V C -0.030 175.894 176.094 -0.283 0.000 1.050 323 V CA -0.367 61.682 62.300 -0.419 0.000 0.981 323 V CB 1.523 33.038 31.823 -0.513 0.000 0.990 323 V HN 0.732 nan 8.190 nan 0.000 0.474 324 S N 3.899 119.438 115.700 -0.269 0.000 2.566 324 S HA 0.661 5.131 4.470 -0.000 0.000 0.298 324 S C -0.454 174.046 174.600 -0.166 0.000 1.083 324 S CA -0.797 57.301 58.200 -0.171 0.000 0.978 324 S CB 1.381 64.517 63.200 -0.107 0.000 1.073 324 S HN 0.887 nan 8.310 nan 0.000 0.491 325 N N 0.598 119.228 118.700 -0.117 0.000 3.429 325 N HA 0.063 4.803 4.740 -0.000 0.000 0.221 325 N C 0.426 175.897 175.510 -0.064 0.000 1.195 325 N CA -0.301 52.694 53.050 -0.091 0.000 0.938 325 N CB 0.286 38.709 38.487 -0.106 0.000 1.609 325 N HN 0.247 nan 8.380 nan 0.000 0.704 326 K N 0.860 121.233 120.400 -0.046 0.000 2.159 326 K HA -0.309 4.011 4.320 -0.000 0.000 0.217 326 K C 1.676 178.259 176.600 -0.028 0.000 1.048 326 K CA 2.211 58.479 56.287 -0.031 0.000 0.941 326 K CB -0.691 31.798 32.500 -0.019 0.000 0.738 326 K HN 0.632 nan 8.250 nan 0.000 0.469 327 A N 1.274 124.078 122.820 -0.026 0.000 1.858 327 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 327 A C 1.265 178.831 177.584 -0.030 0.000 1.190 327 A CA 0.624 52.650 52.037 -0.020 0.000 0.617 327 A CB -0.479 18.514 19.000 -0.012 0.000 0.827 327 A HN 0.269 nan 8.150 nan 0.000 0.443 328 L N 2.102 123.298 121.223 -0.045 0.000 2.678 328 L HA 0.137 4.477 4.340 -0.000 0.000 0.276 328 L C -1.396 175.440 176.870 -0.057 0.000 1.142 328 L CA -1.264 53.540 54.840 -0.059 0.000 0.961 328 L CB 0.269 42.277 42.059 -0.084 0.000 1.291 328 L HN 0.087 nan 8.230 nan 0.000 0.476 329 P HA -0.061 nan 4.420 nan 0.000 0.214 329 P C -0.172 177.100 177.300 -0.047 0.000 1.163 329 P CA 1.277 64.353 63.100 -0.041 0.000 0.883 329 P CB 0.080 31.759 31.700 -0.035 0.000 0.788 330 A N 0.237 123.024 122.820 -0.055 0.000 2.305 330 A HA 0.573 4.893 4.320 -0.000 0.000 0.322 330 A C -2.433 175.102 177.584 -0.082 0.000 1.187 330 A CA -1.811 50.188 52.037 -0.063 0.000 0.825 330 A CB -0.184 18.780 19.000 -0.061 0.000 1.164 330 A HN 0.002 nan 8.150 nan 0.000 0.498 331 P HA 0.160 nan 4.420 nan 0.000 0.267 331 P C -0.614 176.607 177.300 -0.132 0.000 1.205 331 P CA 0.363 63.396 63.100 -0.113 0.000 0.765 331 P CB 0.209 31.848 31.700 -0.103 0.000 0.828 332 I N 2.801 123.275 120.570 -0.161 0.000 2.347 332 I HA 0.108 4.278 4.170 -0.000 0.000 0.294 332 I C 0.835 176.838 176.117 -0.190 0.000 1.090 332 I CA 0.094 61.289 61.300 -0.175 0.000 1.314 332 I CB -0.158 37.724 38.000 -0.197 0.000 1.423 332 I HN 0.221 nan 8.210 nan 0.000 0.503 333 E N 7.373 127.472 120.200 -0.169 0.000 1.924 333 E HA 0.210 4.560 4.350 -0.000 0.000 0.261 333 E C -0.544 175.966 176.600 -0.151 0.000 1.088 333 E CA -0.299 55.996 56.400 -0.174 0.000 0.909 333 E CB 0.618 30.217 29.700 -0.168 0.000 1.112 333 E HN 0.454 nan 8.360 nan 0.000 0.425 334 K N 1.440 121.744 120.400 -0.160 0.000 2.130 334 K HA 0.325 4.645 4.320 -0.000 0.000 0.268 334 K C -0.023 176.534 176.600 -0.072 0.000 0.983 334 K CA -0.463 55.755 56.287 -0.114 0.000 0.893 334 K CB 1.631 34.061 32.500 -0.117 0.000 1.066 334 K HN 0.304 nan 8.250 nan 0.000 0.450 335 T N 0.234 114.777 114.554 -0.018 0.000 2.886 335 T HA 0.635 4.985 4.350 -0.000 0.000 0.292 335 T C -0.554 174.202 174.700 0.093 0.000 1.012 335 T CA -0.791 61.338 62.100 0.047 0.000 0.982 335 T CB 0.929 69.810 68.868 0.022 0.000 1.018 335 T HN 0.583 nan 8.240 nan 0.000 0.451 336 I N 1.856 122.536 120.570 0.183 0.000 3.239 336 I HA 0.839 5.009 4.170 -0.000 0.000 0.314 336 I C -0.862 175.405 176.117 0.250 0.000 1.126 336 I CA -0.442 60.991 61.300 0.223 0.000 0.973 336 I CB 2.155 40.334 38.000 0.300 0.000 1.252 336 I HN 1.256 nan 8.210 nan 0.000 0.463 337 S N 1.957 117.777 115.700 0.200 0.000 2.690 337 S HA 0.260 4.730 4.470 -0.000 0.000 0.264 337 S C -1.324 173.128 174.600 -0.246 0.000 1.040 337 S CA -1.040 57.132 58.200 -0.047 0.000 0.869 337 S CB 0.819 63.968 63.200 -0.085 0.000 1.132 337 S HN 0.844 nan 8.310 nan 0.000 0.474 338 K N 0.593 120.601 120.400 -0.654 0.000 2.155 338 K HA 0.781 5.101 4.320 -0.000 0.000 0.237 338 K C 0.321 176.823 176.600 -0.163 0.000 1.040 338 K CA -0.422 55.610 56.287 -0.424 0.000 0.912 338 K CB 0.354 32.475 32.500 -0.632 0.000 1.137 338 K HN 1.064 nan 8.250 nan 0.000 0.498 339 A N 1.140 123.913 122.820 -0.078 0.000 2.388 339 A HA 0.182 4.502 4.320 -0.000 0.000 0.257 339 A C -0.570 177.063 177.584 0.081 0.000 1.095 339 A CA -0.537 51.515 52.037 0.026 0.000 0.791 339 A CB 0.034 19.066 19.000 0.053 0.000 1.029 339 A HN 0.639 nan 8.150 nan 0.000 0.489 340 K N 1.089 121.560 120.400 0.118 0.000 2.276 340 K HA 0.541 4.861 4.320 -0.000 0.000 0.283 340 K C 0.280 177.004 176.600 0.206 0.000 1.044 340 K CA 0.636 56.994 56.287 0.118 0.000 0.944 340 K CB 1.063 33.598 32.500 0.058 0.000 1.012 340 K HN 1.199 nan 8.250 nan 0.000 0.472 341 G N 1.635 110.548 108.800 0.188 0.000 2.333 341 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.330 341 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.330 341 G C -1.790 173.236 174.900 0.210 0.000 1.465 341 G CA -1.101 44.074 45.100 0.124 0.000 0.996 341 G HN 0.592 nan 8.290 nan 0.000 0.655 342 Q N 0.312 120.177 119.800 0.108 0.000 2.230 342 Q HA 0.703 5.043 4.340 -0.000 0.000 0.253 342 Q C -2.405 173.753 176.000 0.263 0.000 0.919 342 Q CA -1.854 54.044 55.803 0.158 0.000 0.908 342 Q CB 1.861 30.648 28.738 0.082 0.000 1.245 342 Q HN 0.340 nan 8.270 nan 0.000 0.437 343 P HA -0.059 nan 4.420 nan 0.000 0.266 343 P C -1.006 176.478 177.300 0.307 0.000 1.193 343 P CA 0.320 63.620 63.100 0.334 0.000 0.770 343 P CB 0.446 32.248 31.700 0.169 0.000 0.836 344 R N 1.527 122.275 120.500 0.414 0.000 2.437 344 R HA 0.288 4.628 4.340 -0.000 0.000 0.310 344 R C 0.039 176.572 176.300 0.388 0.000 0.955 344 R CA -0.812 55.485 56.100 0.328 0.000 0.851 344 R CB 1.738 32.213 30.300 0.291 0.000 1.161 344 R HN 0.514 nan 8.270 nan 0.000 0.446 345 E N 4.852 125.216 120.200 0.273 0.000 2.351 345 E HA 0.086 4.436 4.350 -0.000 0.000 0.266 345 E C -1.959 174.775 176.600 0.224 0.000 1.031 345 E CA -1.754 54.797 56.400 0.252 0.000 0.911 345 E CB 0.661 30.449 29.700 0.147 0.000 0.986 345 E HN 0.183 nan 8.360 nan 0.000 0.446 346 P HA -0.015 nan 4.420 nan 0.000 0.271 346 P C -1.267 176.039 177.300 0.011 0.000 1.220 346 P CA 0.263 63.444 63.100 0.134 0.000 0.768 346 P CB 0.500 32.137 31.700 -0.106 0.000 0.848 347 Q N 1.523 121.314 119.800 -0.015 0.000 2.377 347 Q HA 0.305 4.645 4.340 -0.000 0.000 0.249 347 Q C -0.505 175.218 176.000 -0.463 0.000 1.005 347 Q CA -0.666 54.974 55.803 -0.272 0.000 0.912 347 Q CB 0.838 29.436 28.738 -0.233 0.000 1.223 347 Q HN 0.227 nan 8.270 nan 0.000 0.459 348 V N 4.775 124.396 119.914 -0.489 0.000 2.258 348 V HA 0.181 4.301 4.120 -0.000 0.000 0.258 348 V C -0.857 175.023 176.094 -0.356 0.000 1.121 348 V CA -0.490 61.599 62.300 -0.351 0.000 0.942 348 V CB -0.936 30.733 31.823 -0.257 0.000 1.170 348 V HN 0.566 nan 8.190 nan 0.000 0.487 349 Y N 1.887 122.170 120.300 -0.029 0.000 2.342 349 Y HA 0.597 5.147 4.550 -0.000 0.000 0.334 349 Y C 0.951 176.860 175.900 0.015 0.000 1.067 349 Y CA -0.984 57.113 58.100 -0.005 0.000 1.128 349 Y CB 1.547 40.009 38.460 0.004 0.000 1.200 349 Y HN 0.541 nan 8.280 nan 0.000 0.464 350 T N 1.814 116.484 114.554 0.194 0.000 2.824 350 T HA 0.758 5.108 4.350 -0.000 0.000 0.280 350 T C -0.771 174.042 174.700 0.188 0.000 0.995 350 T CA -0.844 61.364 62.100 0.179 0.000 1.009 350 T CB 0.672 69.634 68.868 0.156 0.000 0.955 350 T HN 0.533 nan 8.240 nan 0.000 0.452 351 L N 4.112 125.449 121.223 0.189 0.000 2.322 351 L HA 0.524 4.864 4.340 -0.000 0.000 0.281 351 L C -2.253 174.677 176.870 0.101 0.000 1.014 351 L CA -2.666 52.259 54.840 0.142 0.000 0.815 351 L CB 2.091 44.230 42.059 0.132 0.000 1.247 351 L HN 0.457 nan 8.230 nan 0.000 0.421 352 P HA 0.212 nan 4.420 nan 0.000 0.272 352 P C -2.572 174.643 177.300 -0.141 0.000 1.240 352 P CA -1.409 61.684 63.100 -0.012 0.000 0.791 352 P CB -0.525 31.267 31.700 0.154 0.000 0.978 353 P HA 0.046 nan 4.420 nan 0.000 0.269 353 P C 0.115 177.337 177.300 -0.129 0.000 1.209 353 P CA 0.205 63.116 63.100 -0.314 0.000 0.776 353 P CB 0.237 31.616 31.700 -0.535 0.000 0.876 354 S N 1.111 116.755 115.700 -0.094 0.000 2.601 354 S HA 0.121 4.591 4.470 -0.000 0.000 0.271 354 S C 1.487 176.077 174.600 -0.018 0.000 1.305 354 S CA -0.610 57.568 58.200 -0.037 0.000 1.022 354 S CB 0.253 63.430 63.200 -0.038 0.000 0.940 354 S HN 0.457 nan 8.310 nan 0.000 0.525 355 R N 2.165 122.672 120.500 0.011 0.000 2.096 355 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 355 R C 1.494 177.800 176.300 0.010 0.000 1.127 355 R CA 1.827 57.942 56.100 0.026 0.000 0.968 355 R CB -0.239 30.080 30.300 0.031 0.000 0.861 355 R HN 0.774 nan 8.270 nan 0.000 0.440 356 E N -0.160 120.038 120.200 -0.002 0.000 2.338 356 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 356 E C 1.320 177.909 176.600 -0.018 0.000 1.007 356 E CA 0.776 57.171 56.400 -0.009 0.000 0.849 356 E CB 0.106 29.798 29.700 -0.013 0.000 0.774 356 E HN 0.488 nan 8.360 nan 0.000 0.506 357 E N -0.022 120.160 120.200 -0.029 0.000 2.476 357 E HA -0.007 4.343 4.350 -0.000 0.000 0.199 357 E C 1.501 178.079 176.600 -0.036 0.000 1.021 357 E CA -0.118 56.254 56.400 -0.046 0.000 0.907 357 E CB 0.337 29.990 29.700 -0.079 0.000 0.974 357 E HN 0.091 nan 8.360 nan 0.000 0.489 358 M N 0.287 119.882 119.600 -0.009 0.000 2.557 358 M HA -0.036 4.444 4.480 -0.000 0.000 0.259 358 M C 1.633 177.947 176.300 0.023 0.000 1.086 358 M CA 0.970 56.283 55.300 0.022 0.000 1.096 358 M CB -0.843 31.793 32.600 0.060 0.000 1.424 358 M HN -0.001 nan 8.290 nan 0.000 0.488 359 T N 0.028 114.587 114.554 0.008 0.000 3.051 359 T HA -0.019 4.331 4.350 -0.000 0.000 0.269 359 T C 0.904 175.605 174.700 0.002 0.000 1.127 359 T CA 0.795 62.899 62.100 0.006 0.000 1.107 359 T CB 0.046 68.914 68.868 0.000 0.000 0.898 359 T HN 0.182 nan 8.240 nan 0.000 0.517 360 K N 2.635 123.031 120.400 -0.006 0.000 2.164 360 K HA 0.261 4.581 4.320 -0.000 0.000 0.258 360 K C 0.929 177.526 176.600 -0.006 0.000 0.951 360 K CA -0.546 55.734 56.287 -0.013 0.000 0.844 360 K CB 0.962 33.443 32.500 -0.031 0.000 1.099 360 K HN 0.186 nan 8.250 nan 0.000 0.435 361 N N 1.057 119.755 118.700 -0.004 0.000 2.573 361 N HA -0.157 4.583 4.740 -0.000 0.000 0.187 361 N C -0.486 175.024 175.510 -0.000 0.000 1.107 361 N CA 0.663 53.717 53.050 0.006 0.000 0.918 361 N CB 0.489 38.978 38.487 0.004 0.000 0.966 361 N HN 0.497 nan 8.380 nan 0.000 0.448 362 Q N 0.891 120.677 119.800 -0.022 0.000 2.347 362 Q HA 0.470 4.810 4.340 -0.000 0.000 0.271 362 Q C -0.843 175.106 176.000 -0.085 0.000 1.064 362 Q CA -0.948 54.826 55.803 -0.049 0.000 0.800 362 Q CB 3.125 31.826 28.738 -0.061 0.000 1.304 362 Q HN 0.135 nan 8.270 nan 0.000 0.438 363 V N -1.391 118.445 119.914 -0.130 0.000 3.103 363 V HA 0.774 4.894 4.120 -0.000 0.000 0.318 363 V C -0.445 175.480 176.094 -0.283 0.000 1.114 363 V CA -0.708 61.465 62.300 -0.212 0.000 1.020 363 V CB 2.171 33.824 31.823 -0.283 0.000 1.085 363 V HN 0.659 nan 8.190 nan 0.000 0.446 364 S N 2.543 118.061 115.700 -0.303 0.000 2.566 364 S HA 0.685 5.155 4.470 -0.000 0.000 0.324 364 S C -0.485 173.907 174.600 -0.347 0.000 1.081 364 S CA -0.454 57.564 58.200 -0.303 0.000 1.105 364 S CB 0.724 63.801 63.200 -0.206 0.000 0.981 364 S HN 0.653 nan 8.310 nan 0.000 0.464 365 L N 2.997 123.967 121.223 -0.421 0.000 2.371 365 L HA 0.539 4.879 4.340 -0.000 0.000 0.272 365 L C 0.366 177.140 176.870 -0.161 0.000 1.124 365 L CA -0.100 54.543 54.840 -0.329 0.000 0.816 365 L CB 0.846 42.636 42.059 -0.448 0.000 1.129 365 L HN 0.469 nan 8.230 nan 0.000 0.448 366 T N 0.810 115.425 114.554 0.102 0.000 2.893 366 T HA 0.459 4.809 4.350 -0.000 0.000 0.293 366 T C -0.764 174.190 174.700 0.424 0.000 1.027 366 T CA -0.586 61.675 62.100 0.268 0.000 0.988 366 T CB 1.356 70.341 68.868 0.194 0.000 1.043 366 T HN 0.749 nan 8.240 nan 0.000 0.461 367 c N 2.989 121.875 118.600 0.477 0.000 2.322 367 c HA 0.803 5.373 4.570 -0.000 0.000 0.324 367 c C -0.109 174.092 174.090 0.185 0.000 1.249 367 c CA -1.354 55.121 56.329 0.243 0.000 1.453 367 c CB -0.850 41.673 42.510 0.021 0.000 2.145 367 c HN 0.885 nan 8.230 nan 0.000 0.466 368 L N 4.749 126.036 121.223 0.107 0.000 2.369 368 L HA 0.555 4.895 4.340 -0.000 0.000 0.279 368 L C -0.245 176.587 176.870 -0.063 0.000 1.108 368 L CA 0.344 55.064 54.840 -0.199 0.000 0.852 368 L CB 0.603 42.522 42.059 -0.233 0.000 1.169 368 L HN 0.682 nan 8.230 nan 0.000 0.452 369 V N 6.625 126.513 119.914 -0.043 0.000 2.293 369 V HA 0.424 4.544 4.120 -0.000 0.000 0.275 369 V C 0.042 176.282 176.094 0.243 0.000 1.021 369 V CA -0.621 61.709 62.300 0.051 0.000 0.815 369 V CB 0.659 32.477 31.823 -0.008 0.000 1.025 369 V HN 0.901 nan 8.190 nan 0.000 0.448 370 K N 2.349 122.869 120.400 0.200 0.000 2.306 370 K HA 0.854 5.174 4.320 -0.000 0.000 0.236 370 K C 0.625 177.366 176.600 0.236 0.000 1.013 370 K CA -0.253 56.175 56.287 0.234 0.000 0.857 370 K CB 1.871 34.451 32.500 0.134 0.000 1.214 370 K HN 0.789 nan 8.250 nan 0.000 0.449 371 G N 1.117 110.008 108.800 0.152 0.000 2.295 371 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.287 371 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.287 371 G C -0.392 174.624 174.900 0.192 0.000 1.055 371 G CA 0.740 45.913 45.100 0.122 0.000 0.922 371 G HN 0.634 nan 8.290 nan 0.000 0.503 372 F N -1.922 118.113 119.950 0.142 0.000 2.518 372 F HA 0.929 5.456 4.527 -0.000 0.000 0.338 372 F C -0.174 175.808 175.800 0.304 0.000 1.065 372 F CA -2.484 55.587 58.000 0.118 0.000 1.012 372 F CB 1.288 40.184 39.000 -0.174 0.000 1.297 372 F HN 0.268 nan 8.300 nan 0.000 0.489 373 Y N 0.394 120.923 120.300 0.382 0.000 2.522 373 Y HA 0.382 4.932 4.550 -0.000 0.000 0.326 373 Y C -3.024 173.135 175.900 0.432 0.000 1.198 373 Y CA -2.102 56.210 58.100 0.352 0.000 1.112 373 Y CB 1.708 40.322 38.460 0.258 0.000 1.342 373 Y HN 0.477 nan 8.280 nan 0.000 0.460 374 P HA 0.105 nan 4.420 nan 0.000 0.277 374 P C 0.490 177.551 177.300 -0.398 0.000 1.276 374 P CA 0.519 63.031 63.100 -0.979 0.000 0.788 374 P CB 0.758 32.044 31.700 -0.690 0.000 1.114 375 S N -2.172 113.096 115.700 -0.720 0.000 2.493 375 S HA -0.148 4.322 4.470 -0.000 0.000 0.243 375 S C 0.233 174.707 174.600 -0.210 0.000 0.991 375 S CA 0.786 58.502 58.200 -0.807 0.000 0.957 375 S CB -1.321 61.227 63.200 -1.087 0.000 0.756 375 S HN 0.344 nan 8.310 nan 0.000 0.521 376 D N 1.310 121.639 120.400 -0.119 0.000 2.344 376 D HA 0.579 5.219 4.640 -0.000 0.000 0.253 376 D C -0.433 175.848 176.300 -0.031 0.000 1.255 376 D CA 0.278 54.263 54.000 -0.026 0.000 0.894 376 D CB 0.514 41.354 40.800 0.068 0.000 1.067 376 D HN 0.426 nan 8.370 nan 0.000 0.492 377 I N 0.613 121.118 120.570 -0.109 0.000 3.195 377 I HA 0.659 4.829 4.170 -0.000 0.000 0.313 377 I C -1.586 174.448 176.117 -0.138 0.000 1.237 377 I CA -1.062 60.117 61.300 -0.202 0.000 0.963 377 I CB 1.801 39.427 38.000 -0.624 0.000 1.278 377 I HN 0.338 nan 8.210 nan 0.000 0.460 378 A N 4.802 127.539 122.820 -0.139 0.000 2.410 378 A HA 0.663 4.983 4.320 -0.000 0.000 0.289 378 A C -1.509 176.000 177.584 -0.126 0.000 1.200 378 A CA -0.396 51.588 52.037 -0.089 0.000 0.751 378 A CB 1.038 20.010 19.000 -0.046 0.000 1.161 378 A HN 0.309 nan 8.150 nan 0.000 0.459 379 V N 3.074 122.926 119.914 -0.104 0.000 2.383 379 V HA 0.423 4.543 4.120 -0.000 0.000 0.275 379 V C 0.085 176.095 176.094 -0.140 0.000 1.036 379 V CA -0.108 62.096 62.300 -0.160 0.000 0.889 379 V CB 0.847 32.607 31.823 -0.104 0.000 0.985 379 V HN 0.941 nan 8.190 nan 0.000 0.459 380 E N 2.857 122.895 120.200 -0.270 0.000 2.369 380 E HA 0.523 4.873 4.350 -0.000 0.000 0.270 380 E C -1.703 174.600 176.600 -0.494 0.000 0.909 380 E CA -0.728 55.488 56.400 -0.308 0.000 0.775 380 E CB 2.601 32.265 29.700 -0.059 0.000 1.270 380 E HN 0.585 nan 8.360 nan 0.000 0.445 381 W N 0.858 121.785 121.300 -0.622 0.000 2.666 381 W HA 0.397 5.057 4.660 -0.000 0.000 0.334 381 W C -0.011 176.461 176.519 -0.079 0.000 1.051 381 W CA -0.229 56.893 57.345 -0.371 0.000 1.224 381 W CB 1.679 30.850 29.460 -0.482 0.000 1.405 381 W HN 0.364 nan 8.180 nan 0.000 0.513 382 E N 0.063 120.422 120.200 0.265 0.000 2.416 382 E HA 0.406 4.755 4.350 -0.000 0.000 0.273 382 E C 0.051 176.857 176.600 0.343 0.000 0.935 382 E CA -0.418 56.129 56.400 0.246 0.000 0.784 382 E CB 2.401 32.184 29.700 0.139 0.000 1.301 382 E HN 0.349 nan 8.360 nan 0.000 0.454 383 S N -0.078 115.771 115.700 0.249 0.000 2.653 383 S HA 0.179 4.649 4.470 -0.000 0.000 0.259 383 S C 0.577 175.183 174.600 0.010 0.000 1.076 383 S CA -0.060 58.234 58.200 0.157 0.000 1.051 383 S CB 0.412 63.735 63.200 0.205 0.000 0.994 383 S HN 0.455 nan 8.310 nan 0.000 0.552 384 N N 0.856 119.584 118.700 0.047 0.000 2.476 384 N HA 0.329 5.069 4.740 -0.000 0.000 0.162 384 N C 1.171 176.701 175.510 0.033 0.000 1.860 384 N CA 0.610 53.669 53.050 0.016 0.000 1.352 384 N CB -0.365 38.125 38.487 0.005 0.000 1.398 384 N HN 0.138 nan 8.380 nan 0.000 0.580 385 G N -0.554 108.265 108.800 0.032 0.000 2.939 385 G HA2 0.197 4.157 3.960 -0.000 0.000 0.210 385 G HA3 0.197 4.157 3.960 -0.000 0.000 0.210 385 G C -0.233 174.697 174.900 0.049 0.000 1.160 385 G CA 0.234 45.355 45.100 0.034 0.000 0.770 385 G HN 0.366 nan 8.290 nan 0.000 0.543 386 Q N 0.511 120.349 119.800 0.064 0.000 2.365 386 Q HA 0.341 4.681 4.340 -0.000 0.000 0.269 386 Q C -2.690 173.381 176.000 0.118 0.000 1.061 386 Q CA -2.207 53.645 55.803 0.081 0.000 0.816 386 Q CB 2.865 31.645 28.738 0.070 0.000 1.325 386 Q HN 0.001 nan 8.270 nan 0.000 0.446 387 P HA 0.046 nan 4.420 nan 0.000 0.272 387 P C -0.791 176.631 177.300 0.203 0.000 1.240 387 P CA -0.047 63.156 63.100 0.171 0.000 0.791 387 P CB 0.879 32.677 31.700 0.162 0.000 0.978 388 E N 0.070 120.436 120.200 0.276 0.000 2.264 388 E HA 0.279 4.629 4.350 -0.000 0.000 0.260 388 E C 0.531 177.312 176.600 0.302 0.000 0.961 388 E CA -0.654 55.911 56.400 0.276 0.000 0.834 388 E CB 1.367 31.235 29.700 0.281 0.000 1.230 388 E HN 0.391 nan 8.360 nan 0.000 0.412 389 N N 0.265 119.062 118.700 0.161 0.000 2.420 389 N HA -0.041 4.699 4.740 -0.000 0.000 0.185 389 N C 0.589 176.053 175.510 -0.076 0.000 1.033 389 N CA 0.099 53.166 53.050 0.029 0.000 0.879 389 N CB 0.192 38.679 38.487 0.001 0.000 1.071 389 N HN 0.295 nan 8.380 nan 0.000 0.437 390 N N 0.658 119.338 118.700 -0.034 0.000 2.878 390 N HA 0.006 4.746 4.740 -0.000 0.000 0.282 390 N C -1.251 174.176 175.510 -0.138 0.000 1.284 390 N CA -0.217 52.768 53.050 -0.110 0.000 1.053 390 N CB -0.000 38.426 38.487 -0.102 0.000 1.382 390 N HN 0.302 nan 8.380 nan 0.000 0.529 391 Y N -1.428 118.760 120.300 -0.186 0.000 2.528 391 Y HA 0.679 5.229 4.550 -0.000 0.000 0.335 391 Y C -0.733 175.112 175.900 -0.092 0.000 1.093 391 Y CA -1.059 56.897 58.100 -0.241 0.000 1.134 391 Y CB 1.127 39.363 38.460 -0.372 0.000 1.253 391 Y HN -0.279 nan 8.280 nan 0.000 0.478 392 K N 2.061 122.502 120.400 0.069 0.000 2.588 392 K HA 0.315 4.635 4.320 -0.000 0.000 0.250 392 K C -1.750 174.948 176.600 0.165 0.000 0.972 392 K CA -0.485 55.831 56.287 0.047 0.000 0.821 392 K CB 2.126 34.615 32.500 -0.018 0.000 1.249 392 K HN 0.949 nan 8.250 nan 0.000 0.442 393 T N 1.627 116.299 114.554 0.197 0.000 2.786 393 T HA 0.238 4.588 4.350 -0.000 0.000 0.283 393 T C 0.304 175.101 174.700 0.162 0.000 0.992 393 T CA -0.558 61.680 62.100 0.231 0.000 0.954 393 T CB 1.339 70.375 68.868 0.280 0.000 0.934 393 T HN 0.631 nan 8.240 nan 0.000 0.440 394 T N 2.462 117.120 114.554 0.173 0.000 2.856 394 T HA 0.317 4.667 4.350 -0.000 0.000 0.306 394 T C -2.390 172.383 174.700 0.122 0.000 1.062 394 T CA -1.324 60.860 62.100 0.141 0.000 1.083 394 T CB -0.134 68.840 68.868 0.176 0.000 0.984 394 T HN 0.221 nan 8.240 nan 0.000 0.542 395 P HA 0.281 nan 4.420 nan 0.000 0.272 395 P C -2.638 174.693 177.300 0.051 0.000 1.223 395 P CA -1.672 61.462 63.100 0.058 0.000 0.784 395 P CB -0.822 30.900 31.700 0.037 0.000 0.923 396 P HA 0.064 nan 4.420 nan 0.000 0.271 396 P C -0.616 176.721 177.300 0.061 0.000 1.233 396 P CA 0.274 63.406 63.100 0.054 0.000 0.764 396 P CB 0.207 31.885 31.700 -0.036 0.000 0.825 397 V N 5.547 125.372 119.914 -0.148 0.000 2.394 397 V HA 0.144 4.264 4.120 -0.000 0.000 0.282 397 V C 0.553 176.392 176.094 -0.424 0.000 1.031 397 V CA -0.912 61.173 62.300 -0.359 0.000 0.881 397 V CB 1.389 32.729 31.823 -0.805 0.000 0.982 397 V HN 0.394 nan 8.190 nan 0.000 0.451 398 L N 4.988 126.028 121.223 -0.306 0.000 2.477 398 L HA 0.309 4.649 4.340 -0.000 0.000 0.272 398 L C 0.052 176.727 176.870 -0.324 0.000 1.157 398 L CA 0.760 55.254 54.840 -0.577 0.000 0.889 398 L CB 0.367 42.193 42.059 -0.388 0.000 1.158 398 L HN 0.737 nan 8.230 nan 0.000 0.473 399 D N 1.940 122.170 120.400 -0.284 0.000 2.437 399 D HA 0.290 4.930 4.640 -0.000 0.000 0.259 399 D C 0.956 177.222 176.300 -0.056 0.000 1.118 399 D CA -0.131 53.882 54.000 0.022 0.000 1.017 399 D CB 1.847 42.766 40.800 0.199 0.000 1.120 399 D HN 0.609 nan 8.370 nan 0.000 0.541 400 S N -0.263 115.438 115.700 0.003 0.000 2.382 400 S HA -0.139 4.331 4.470 -0.000 0.000 0.228 400 S C 1.038 175.608 174.600 -0.049 0.000 1.027 400 S CA 0.873 59.059 58.200 -0.023 0.000 0.991 400 S CB -0.198 62.999 63.200 -0.004 0.000 0.823 400 S HN 0.515 nan 8.310 nan 0.000 0.469 401 D N 0.932 121.304 120.400 -0.047 0.000 2.354 401 D HA 0.017 4.657 4.640 -0.000 0.000 0.216 401 D C 1.567 177.814 176.300 -0.088 0.000 0.970 401 D CA 1.056 55.024 54.000 -0.052 0.000 0.905 401 D CB -0.608 40.170 40.800 -0.037 0.000 0.903 401 D HN 0.536 nan 8.370 nan 0.000 0.508 402 G N 0.513 109.234 108.800 -0.132 0.000 2.143 402 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.248 402 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.248 402 G C 0.473 175.244 174.900 -0.215 0.000 0.991 402 G CA 0.793 45.783 45.100 -0.183 0.000 0.689 402 G HN 0.569 nan 8.290 nan 0.000 0.522 403 S N -1.122 114.457 115.700 -0.201 0.000 2.768 403 S HA 0.895 5.365 4.470 -0.000 0.000 0.300 403 S C -0.199 174.128 174.600 -0.455 0.000 1.122 403 S CA -0.975 57.135 58.200 -0.150 0.000 0.995 403 S CB 1.823 65.004 63.200 -0.032 0.000 1.195 403 S HN 0.401 nan 8.310 nan 0.000 0.547 404 F N 0.546 120.284 119.950 -0.354 0.000 2.523 404 F HA 0.736 5.263 4.527 -0.000 0.000 0.329 404 F C -0.124 175.379 175.800 -0.495 0.000 1.061 404 F CA -0.988 56.647 58.000 -0.608 0.000 0.967 404 F CB 1.681 40.011 39.000 -1.116 0.000 1.218 404 F HN 0.735 nan 8.300 nan 0.000 0.480 405 F N 1.124 120.978 119.950 -0.161 0.000 2.620 405 F HA 0.921 5.448 4.527 -0.000 0.000 0.320 405 F C -1.869 174.028 175.800 0.163 0.000 1.069 405 F CA -1.663 56.331 58.000 -0.010 0.000 0.953 405 F CB 1.573 40.563 39.000 -0.016 0.000 1.322 405 F HN 0.339 nan 8.300 nan 0.000 0.479 406 L N 0.003 121.483 121.223 0.429 0.000 2.556 406 L HA 0.652 4.992 4.340 -0.000 0.000 0.257 406 L C -2.313 174.767 176.870 0.349 0.000 0.955 406 L CA -1.207 53.856 54.840 0.372 0.000 0.850 406 L CB 1.291 43.525 42.059 0.291 0.000 1.398 406 L HN 0.739 nan 8.230 nan 0.000 0.412 407 Y N 0.111 120.588 120.300 0.295 0.000 2.446 407 Y HA 0.795 5.345 4.550 -0.000 0.000 0.338 407 Y C 0.374 176.403 175.900 0.214 0.000 1.055 407 Y CA -0.376 57.868 58.100 0.239 0.000 1.101 407 Y CB 2.452 41.036 38.460 0.207 0.000 1.221 407 Y HN 0.802 nan 8.280 nan 0.000 0.460 408 S N 2.781 118.731 115.700 0.417 0.000 2.561 408 S HA 0.419 4.889 4.470 -0.000 0.000 0.303 408 S C -1.232 173.609 174.600 0.401 0.000 1.110 408 S CA -0.864 57.586 58.200 0.417 0.000 1.034 408 S CB 0.472 63.984 63.200 0.520 0.000 1.010 408 S HN 0.628 nan 8.310 nan 0.000 0.482 409 K N 4.665 125.183 120.400 0.196 0.000 2.367 409 K HA 0.478 4.798 4.320 -0.000 0.000 0.263 409 K C -1.319 175.122 176.600 -0.266 0.000 1.000 409 K CA -0.736 55.536 56.287 -0.025 0.000 0.891 409 K CB 0.859 33.345 32.500 -0.023 0.000 1.117 409 K HN 0.558 nan 8.250 nan 0.000 0.443 410 L N 3.741 124.566 121.223 -0.663 0.000 2.289 410 L HA 0.388 4.728 4.340 -0.000 0.000 0.285 410 L C -0.889 175.641 176.870 -0.568 0.000 1.049 410 L CA 0.271 54.597 54.840 -0.856 0.000 0.804 410 L CB 1.775 42.812 42.059 -1.705 0.000 1.195 410 L HN 0.546 nan 8.230 nan 0.000 0.428 411 T N 5.533 119.851 114.554 -0.393 0.000 2.770 411 T HA 0.587 4.937 4.350 -0.000 0.000 0.297 411 T C -0.278 174.259 174.700 -0.271 0.000 0.997 411 T CA -0.366 61.556 62.100 -0.296 0.000 0.949 411 T CB 0.863 69.614 68.868 -0.195 0.000 0.941 411 T HN 0.564 nan 8.240 nan 0.000 0.457 412 V N 0.306 120.047 119.914 -0.288 0.000 3.113 412 V HA 0.680 4.800 4.120 -0.000 0.000 0.316 412 V C -0.621 175.431 176.094 -0.070 0.000 1.125 412 V CA -1.454 60.743 62.300 -0.173 0.000 1.026 412 V CB 1.581 33.273 31.823 -0.219 0.000 1.080 412 V HN 0.636 nan 8.190 nan 0.000 0.444 413 D N 1.573 121.984 120.400 0.018 0.000 2.450 413 D HA 0.126 4.766 4.640 -0.000 0.000 0.247 413 D C 1.095 177.465 176.300 0.116 0.000 1.162 413 D CA 0.508 54.542 54.000 0.056 0.000 0.879 413 D CB 1.066 41.912 40.800 0.077 0.000 1.163 413 D HN 0.813 nan 8.370 nan 0.000 0.472 414 K N 1.972 122.428 120.400 0.094 0.000 2.173 414 K HA -0.263 4.057 4.320 -0.000 0.000 0.207 414 K C 1.695 178.416 176.600 0.202 0.000 1.046 414 K CA 1.692 58.070 56.287 0.152 0.000 0.929 414 K CB 0.023 32.581 32.500 0.097 0.000 0.720 414 K HN 0.526 nan 8.250 nan 0.000 0.453 415 S N 0.600 116.386 115.700 0.143 0.000 2.348 415 S HA -0.165 4.305 4.470 -0.000 0.000 0.221 415 S C 1.985 176.675 174.600 0.150 0.000 1.033 415 S CA 0.917 59.191 58.200 0.122 0.000 1.010 415 S CB -0.456 62.795 63.200 0.085 0.000 0.891 415 S HN 0.393 nan 8.310 nan 0.000 0.442 416 R N -0.052 120.564 120.500 0.194 0.000 2.091 416 R HA -0.068 4.272 4.340 -0.000 0.000 0.238 416 R C 2.285 178.769 176.300 0.307 0.000 1.136 416 R CA 1.539 57.779 56.100 0.234 0.000 0.959 416 R CB -0.567 29.924 30.300 0.318 0.000 0.856 416 R HN 0.718 nan 8.270 nan 0.000 0.437 417 W N 2.153 123.584 121.300 0.219 0.000 2.335 417 W HA -0.258 4.402 4.660 0.000 0.000 0.311 417 W C 1.446 178.043 176.519 0.130 0.000 1.213 417 W CA 1.505 58.989 57.345 0.232 0.000 1.274 417 W CB -0.045 29.507 29.460 0.153 0.000 1.148 417 W HN 0.223 nan 8.180 nan 0.000 0.498 418 Q N -0.050 119.786 119.800 0.060 0.000 2.172 418 Q HA -0.198 4.142 4.340 -0.000 0.000 0.200 418 Q C 2.227 178.172 176.000 -0.092 0.000 0.964 418 Q CA 1.217 56.974 55.803 -0.077 0.000 0.855 418 Q CB -0.367 28.397 28.738 0.043 0.000 0.918 418 Q HN 0.478 nan 8.270 nan 0.000 0.444 419 Q N -0.298 119.481 119.800 -0.035 0.000 2.364 419 Q HA -0.031 4.309 4.340 -0.000 0.000 0.207 419 Q C 0.381 176.323 176.000 -0.097 0.000 0.970 419 Q CA 0.659 56.434 55.803 -0.046 0.000 0.888 419 Q CB 0.231 28.962 28.738 -0.010 0.000 0.951 419 Q HN 0.474 nan 8.270 nan 0.000 0.469 420 G N 1.787 110.490 108.800 -0.162 0.000 2.638 420 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.269 420 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.269 420 G C -0.668 174.120 174.900 -0.186 0.000 1.141 420 G CA -0.426 44.541 45.100 -0.221 0.000 1.081 420 G HN 0.197 nan 8.290 nan 0.000 0.527 421 N N -0.971 117.606 118.700 -0.205 0.000 2.472 421 N HA 0.572 5.312 4.740 -0.000 0.000 0.289 421 N C -0.162 175.114 175.510 -0.388 0.000 1.156 421 N CA -0.492 52.385 53.050 -0.288 0.000 0.940 421 N CB 2.278 40.555 38.487 -0.351 0.000 1.200 421 N HN 0.100 nan 8.380 nan 0.000 0.511 422 V N 2.898 122.572 119.914 -0.400 0.000 2.293 422 V HA 0.358 4.478 4.120 -0.000 0.000 0.275 422 V C -0.523 175.416 176.094 -0.260 0.000 1.021 422 V CA -0.583 61.577 62.300 -0.234 0.000 0.815 422 V CB -0.564 31.196 31.823 -0.105 0.000 1.025 422 V HN 0.450 nan 8.190 nan 0.000 0.448 423 F N 1.746 121.826 119.950 0.218 0.000 2.375 423 F HA 0.577 5.104 4.527 0.000 0.000 0.333 423 F C 0.956 176.892 175.800 0.226 0.000 1.104 423 F CA -0.046 58.124 58.000 0.282 0.000 1.149 423 F CB 1.496 40.747 39.000 0.417 0.000 1.190 423 F HN 0.334 nan 8.300 nan 0.000 0.533 424 S N 1.262 117.175 115.700 0.356 0.000 2.561 424 S HA 0.320 4.790 4.470 -0.000 0.000 0.303 424 S C -1.210 173.190 174.600 -0.333 0.000 1.110 424 S CA -0.710 57.514 58.200 0.040 0.000 1.034 424 S CB 1.492 64.706 63.200 0.022 0.000 1.010 424 S HN 0.793 nan 8.310 nan 0.000 0.482 425 c N 4.188 122.407 118.600 -0.634 0.000 2.265 425 c HA 0.669 5.239 4.570 -0.000 0.000 0.332 425 c C 0.161 173.874 174.090 -0.629 0.000 1.248 425 c CA -0.311 55.386 56.329 -1.053 0.000 1.727 425 c CB -1.130 40.775 42.510 -1.008 0.000 2.348 425 c HN 0.795 nan 8.230 nan 0.000 0.519 426 S N 4.944 120.277 115.700 -0.612 0.000 2.520 426 S HA 0.454 4.924 4.470 -0.000 0.000 0.324 426 S C -0.464 173.825 174.600 -0.518 0.000 1.069 426 S CA -0.445 57.419 58.200 -0.561 0.000 1.121 426 S CB 1.194 64.129 63.200 -0.443 0.000 0.971 426 S HN 0.676 nan 8.310 nan 0.000 0.463 427 V N 5.439 125.052 119.914 -0.501 0.000 2.394 427 V HA 0.415 4.535 4.120 -0.000 0.000 0.282 427 V C -0.144 175.761 176.094 -0.315 0.000 1.031 427 V CA -0.319 61.760 62.300 -0.370 0.000 0.881 427 V CB 1.231 32.858 31.823 -0.327 0.000 0.982 427 V HN 0.840 nan 8.190 nan 0.000 0.451 428 M N 5.621 125.099 119.600 -0.202 0.000 2.114 428 M HA 0.508 4.988 4.480 -0.000 0.000 0.332 428 M C -0.975 175.297 176.300 -0.047 0.000 1.014 428 M CA -0.365 54.889 55.300 -0.077 0.000 0.956 428 M CB 1.166 33.760 32.600 -0.009 0.000 1.551 428 M HN 0.750 nan 8.290 nan 0.000 0.427 429 H N 0.827 119.800 119.070 -0.162 0.000 2.954 429 H HA 0.180 4.736 4.556 -0.000 0.000 0.361 429 H C 0.347 175.585 175.328 -0.151 0.000 1.122 429 H CA -0.408 55.528 56.048 -0.186 0.000 1.217 429 H CB 1.616 31.247 29.762 -0.218 0.000 1.776 429 H HN 0.808 nan 8.280 nan 0.000 0.533 430 E N 3.164 122.865 120.200 -0.832 0.000 2.200 430 E HA -0.284 4.066 4.350 -0.000 0.000 0.211 430 E C 0.601 177.023 176.600 -0.296 0.000 1.048 430 E CA 1.937 57.961 56.400 -0.627 0.000 0.851 430 E CB -0.056 29.345 29.700 -0.500 0.000 0.747 430 E HN 0.596 nan 8.360 nan 0.000 0.462 431 A N 0.155 122.675 122.820 -0.500 0.000 2.460 431 A HA 0.300 4.620 4.320 -0.000 0.000 0.258 431 A C 0.186 177.787 177.584 0.029 0.000 1.300 431 A CA -0.316 51.657 52.037 -0.106 0.000 0.913 431 A CB 0.199 19.201 19.000 0.003 0.000 1.031 431 A HN 0.100 nan 8.150 nan 0.000 0.512 432 L N -1.015 120.251 121.223 0.071 0.000 2.334 432 L HA 0.308 4.648 4.340 -0.000 0.000 0.275 432 L C 1.851 178.810 176.870 0.148 0.000 1.036 432 L CA -0.937 53.977 54.840 0.124 0.000 0.807 432 L CB 0.737 42.874 42.059 0.131 0.000 1.231 432 L HN 0.476 nan 8.230 nan 0.000 0.438 433 H N 2.502 121.608 119.070 0.060 0.000 2.260 433 H HA -0.236 4.320 4.556 0.000 0.000 0.288 433 H C 0.631 175.961 175.328 0.003 0.000 1.094 433 H CA 2.614 58.679 56.048 0.028 0.000 1.197 433 H CB 0.344 30.122 29.762 0.027 0.000 1.346 433 H HN 0.614 nan 8.280 nan 0.000 0.486 434 N N -0.706 118.186 118.700 0.321 0.000 2.401 434 N HA 0.105 4.845 4.740 -0.000 0.000 0.264 434 N C -0.811 174.830 175.510 0.219 0.000 1.238 434 N CA 0.046 53.216 53.050 0.201 0.000 0.889 434 N CB 0.030 38.628 38.487 0.185 0.000 1.196 434 N HN 0.407 nan 8.380 nan 0.000 0.511 435 H N -1.549 117.585 119.070 0.108 0.000 2.958 435 H HA -0.293 4.263 4.556 -0.000 0.000 0.274 435 H C -1.072 174.358 175.328 0.170 0.000 1.184 435 H CA 0.754 56.854 56.048 0.088 0.000 1.143 435 H CB -1.021 28.782 29.762 0.068 0.000 1.297 435 H HN 0.397 nan 8.280 nan 0.000 0.356 436 Y N -0.410 119.965 120.300 0.125 0.000 2.521 436 Y HA 0.435 4.985 4.550 -0.000 0.000 0.332 436 Y C -0.740 175.175 175.900 0.025 0.000 1.121 436 Y CA -0.058 58.071 58.100 0.048 0.000 1.037 436 Y CB 2.303 40.787 38.460 0.039 0.000 1.330 436 Y HN 0.100 nan 8.280 nan 0.000 0.452 437 T N 4.578 118.971 114.554 -0.269 0.000 2.853 437 T HA 0.399 4.749 4.350 -0.000 0.000 0.311 437 T C -2.207 172.224 174.700 -0.447 0.000 1.307 437 T CA -0.518 61.455 62.100 -0.212 0.000 1.019 437 T CB 1.817 70.609 68.868 -0.126 0.000 1.264 437 T HN 0.714 nan 8.240 nan 0.000 0.497 438 Q N 3.003 122.650 119.800 -0.256 0.000 2.483 438 Q HA 0.424 4.764 4.340 -0.000 0.000 0.245 438 Q C -1.695 174.215 176.000 -0.151 0.000 0.902 438 Q CA -0.791 54.854 55.803 -0.264 0.000 0.767 438 Q CB 1.159 29.802 28.738 -0.159 0.000 1.341 438 Q HN 0.469 nan 8.270 nan 0.000 0.453 439 K N 1.414 121.707 120.400 -0.180 0.000 2.183 439 K HA 0.503 4.823 4.320 -0.000 0.000 0.274 439 K C -1.220 175.337 176.600 -0.072 0.000 1.009 439 K CA -0.039 56.186 56.287 -0.104 0.000 0.888 439 K CB 1.611 34.049 32.500 -0.104 0.000 1.078 439 K HN 0.440 nan 8.250 nan 0.000 0.459 440 S N 3.470 119.173 115.700 0.005 0.000 2.578 440 S HA 0.617 5.087 4.470 -0.000 0.000 0.301 440 S C -0.885 173.799 174.600 0.140 0.000 1.091 440 S CA -0.845 57.396 58.200 0.068 0.000 1.032 440 S CB 0.805 64.038 63.200 0.054 0.000 1.064 440 S HN 0.506 nan 8.310 nan 0.000 0.508 441 L N 2.114 123.476 121.223 0.232 0.000 2.370 441 L HA 0.775 5.115 4.340 -0.000 0.000 0.266 441 L C -0.405 176.651 176.870 0.310 0.000 1.002 441 L CA -0.365 54.678 54.840 0.339 0.000 0.818 441 L CB 2.172 44.549 42.059 0.529 0.000 1.325 441 L HN 0.906 nan 8.230 nan 0.000 0.418 442 S N 1.730 117.573 115.700 0.237 0.000 2.587 442 S HA 0.543 5.013 4.470 -0.000 0.000 0.269 442 S C -1.465 173.005 174.600 -0.216 0.000 1.154 442 S CA -0.838 57.365 58.200 0.005 0.000 0.824 442 S CB 1.747 64.920 63.200 -0.045 0.000 1.118 442 S HN 0.402 nan 8.310 nan 0.000 0.462 443 L N 1.765 122.664 121.223 -0.539 0.000 2.290 443 L HA 0.868 5.208 4.340 -0.000 0.000 0.284 443 L C 0.151 176.851 176.870 -0.283 0.000 1.078 443 L CA 1.663 56.087 54.840 -0.694 0.000 0.815 443 L CB 0.155 41.586 42.059 -1.047 0.000 1.162 443 L HN 1.431 nan 8.230 nan 0.000 0.435 444 S N 0.000 115.612 115.700 -0.147 0.000 2.498 444 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 444 S CA 0.000 nan 58.200 nan 0.000 1.107 444 S CB 0.000 nan 63.200 nan 0.000 0.593 444 S HN 0.000 nan 8.310 nan 0.000 0.517