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 1h3u_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 0.000 177.286 177.300 -0.024 0.000 1.155 238 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 238 P CB 0.000 31.689 31.700 -0.018 0.000 0.726 239 S N 0.210 115.916 115.700 0.010 0.000 2.554 239 S HA 0.579 5.053 4.470 0.007 0.000 0.278 239 S C 0.299 174.844 174.600 -0.091 0.000 1.242 239 S CA -0.420 57.739 58.200 -0.067 0.000 1.051 239 S CB 2.098 65.317 63.200 0.031 0.000 0.986 239 S HN 0.106 nan 8.310 nan 0.000 0.502 240 V N 3.609 123.333 119.914 -0.317 0.000 2.513 240 V HA 0.562 4.686 4.120 0.007 0.000 0.299 240 V C -1.110 174.673 176.094 -0.518 0.000 1.035 240 V CA -0.570 61.594 62.300 -0.227 0.000 0.889 240 V CB 0.803 32.524 31.823 -0.170 0.000 0.988 240 V HN 0.777 nan 8.190 nan 0.000 0.440 241 F N 4.114 124.089 119.950 0.042 0.000 2.539 241 F HA 0.537 5.068 4.527 0.007 0.000 0.328 241 F C -0.215 175.552 175.800 -0.054 0.000 1.148 241 F CA -0.433 57.535 58.000 -0.054 0.000 0.940 241 F CB 1.608 40.616 39.000 0.014 0.000 1.194 241 F HN 0.219 nan 8.300 nan 0.000 0.438 242 L N 4.293 125.476 121.223 -0.066 0.000 2.275 242 L HA 0.539 4.883 4.340 0.007 0.000 0.288 242 L C -1.155 175.606 176.870 -0.182 0.000 1.046 242 L CA -0.429 54.425 54.840 0.023 0.000 0.805 242 L CB 0.933 43.016 42.059 0.039 0.000 1.193 242 L HN 0.500 nan 8.230 nan 0.000 0.426 243 F N 4.870 124.905 119.950 0.143 0.000 2.522 243 F HA 0.563 5.094 4.527 0.006 0.000 0.324 243 F C -1.946 173.859 175.800 0.009 0.000 1.077 243 F CA -1.989 56.056 58.000 0.074 0.000 0.944 243 F CB 1.677 40.700 39.000 0.038 0.000 1.175 243 F HN 0.331 nan 8.300 nan 0.000 0.468 244 P HA 0.278 nan 4.420 nan 0.000 0.280 244 P C -2.783 174.316 177.300 -0.336 0.000 1.272 244 P CA -1.841 61.154 63.100 -0.175 0.000 0.819 244 P CB 0.793 32.467 31.700 -0.044 0.000 1.122 245 P HA 0.106 nan 4.420 nan 0.000 0.272 245 P C -0.297 176.758 177.300 -0.408 0.000 1.240 245 P CA -0.077 62.680 63.100 -0.572 0.000 0.791 245 P CB 0.337 31.555 31.700 -0.803 0.000 0.978 246 K N 2.409 122.642 120.400 -0.278 0.000 2.412 246 K HA 0.079 4.403 4.320 0.007 0.000 0.281 246 K C -1.682 174.803 176.600 -0.192 0.000 1.027 246 K CA -1.497 54.680 56.287 -0.184 0.000 0.989 246 K CB -0.575 31.845 32.500 -0.135 0.000 0.935 246 K HN 0.262 nan 8.250 nan 0.000 0.475 247 P HA -0.227 nan 4.420 nan 0.000 0.216 247 P C 1.222 178.464 177.300 -0.097 0.000 1.157 247 P CA 1.546 64.578 63.100 -0.114 0.000 0.880 247 P CB 0.256 31.908 31.700 -0.080 0.000 0.791 248 K N -0.576 119.782 120.400 -0.071 0.000 2.097 248 K HA -0.163 4.161 4.320 0.007 0.000 0.206 248 K C 1.483 178.068 176.600 -0.025 0.000 1.049 248 K CA 1.538 57.806 56.287 -0.032 0.000 0.933 248 K CB -0.379 32.112 32.500 -0.016 0.000 0.717 248 K HN 0.042 nan 8.250 nan 0.000 0.442 249 D N -0.256 120.099 120.400 -0.075 0.000 2.178 249 D HA -0.123 4.521 4.640 0.007 0.000 0.202 249 D C 1.799 178.066 176.300 -0.055 0.000 0.974 249 D CA 1.735 55.686 54.000 -0.082 0.000 0.841 249 D CB -0.145 40.556 40.800 -0.166 0.000 0.953 249 D HN 0.448 nan 8.370 nan 0.000 0.478 250 T N -1.873 112.628 114.554 -0.088 0.000 3.067 250 T HA 0.101 4.454 4.350 0.007 0.000 0.257 250 T C 2.033 176.839 174.700 0.176 0.000 1.105 250 T CA 0.086 62.186 62.100 0.001 0.000 1.104 250 T CB -0.183 68.629 68.868 -0.094 0.000 0.925 250 T HN 0.091 nan 8.240 nan 0.000 0.498 251 L N -0.573 120.720 121.223 0.117 0.000 2.477 251 L HA 0.448 4.792 4.340 0.007 0.000 0.220 251 L C 0.754 177.799 176.870 0.292 0.000 1.106 251 L CA 0.343 55.303 54.840 0.201 0.000 0.851 251 L CB -0.142 41.950 42.059 0.055 0.000 0.994 251 L HN 0.260 nan 8.230 nan 0.000 0.462 252 M N 0.442 120.149 119.600 0.178 0.000 2.085 252 M HA 0.228 4.712 4.480 0.007 0.000 0.309 252 M C 1.170 177.499 176.300 0.048 0.000 0.947 252 M CA -0.313 55.038 55.300 0.084 0.000 0.918 252 M CB 2.258 34.891 32.600 0.054 0.000 1.504 252 M HN 0.021 nan 8.290 nan 0.000 0.420 253 I N -0.152 120.339 120.570 -0.131 0.000 2.300 253 I HA -0.269 3.905 4.170 0.007 0.000 0.252 253 I C 2.055 178.104 176.117 -0.113 0.000 1.119 253 I CA 2.083 63.160 61.300 -0.372 0.000 1.384 253 I CB -0.681 37.128 38.000 -0.318 0.000 1.062 253 I HN 0.768 nan 8.210 nan 0.000 0.426 254 S N 1.256 116.933 115.700 -0.038 0.000 2.419 254 S HA -0.042 4.432 4.470 0.007 0.000 0.233 254 S C 1.324 175.951 174.600 0.045 0.000 1.016 254 S CA 0.199 58.397 58.200 -0.003 0.000 0.974 254 S CB -0.466 62.722 63.200 -0.020 0.000 0.786 254 S HN 0.519 nan 8.310 nan 0.000 0.492 255 R N 1.164 121.718 120.500 0.089 0.000 2.541 255 R HA 0.440 4.784 4.340 0.007 0.000 0.263 255 R C -0.552 175.802 176.300 0.089 0.000 1.112 255 R CA -0.088 56.052 56.100 0.066 0.000 1.170 255 R CB 0.043 30.365 30.300 0.035 0.000 1.167 255 R HN 0.198 nan 8.270 nan 0.000 0.582 256 T N 1.668 116.207 114.554 -0.025 0.000 2.893 256 T HA 0.310 4.664 4.350 0.007 0.000 0.324 256 T C -2.522 172.054 174.700 -0.206 0.000 1.082 256 T CA -1.915 60.123 62.100 -0.104 0.000 0.983 256 T CB 1.389 70.206 68.868 -0.086 0.000 1.005 256 T HN 0.278 nan 8.240 nan 0.000 0.475 257 P HA 0.371 nan 4.420 nan 0.000 0.279 257 P C -0.414 176.667 177.300 -0.364 0.000 1.239 257 P CA -0.470 62.397 63.100 -0.387 0.000 0.789 257 P CB 0.646 32.038 31.700 -0.513 0.000 0.933 258 E N 0.540 120.523 120.200 -0.361 0.000 2.366 258 E HA 0.529 4.883 4.350 0.007 0.000 0.278 258 E C -1.567 174.829 176.600 -0.340 0.000 0.923 258 E CA -1.143 55.055 56.400 -0.337 0.000 0.761 258 E CB 1.384 30.927 29.700 -0.262 0.000 1.231 258 E HN -0.028 nan 8.360 nan 0.000 0.443 259 V N 1.629 121.350 119.914 -0.321 0.000 2.427 259 V HA 0.439 4.563 4.120 0.007 0.000 0.286 259 V C -0.136 175.950 176.094 -0.012 0.000 1.034 259 V CA -0.322 61.883 62.300 -0.157 0.000 0.893 259 V CB 1.535 33.307 31.823 -0.086 0.000 0.982 259 V HN 0.817 nan 8.190 nan 0.000 0.452 260 T N 4.282 118.941 114.554 0.174 0.000 2.792 260 T HA 0.280 4.634 4.350 0.007 0.000 0.280 260 T C -0.666 174.321 174.700 0.478 0.000 0.990 260 T CA -0.416 61.836 62.100 0.253 0.000 0.960 260 T CB 0.800 69.721 68.868 0.087 0.000 0.939 260 T HN 0.760 nan 8.240 nan 0.000 0.439 261 c N 7.155 126.082 118.600 0.545 0.000 2.203 261 c HA 0.685 5.259 4.570 0.007 0.000 0.325 261 c C 0.053 174.402 174.090 0.432 0.000 1.156 261 c CA -0.450 56.156 56.329 0.463 0.000 1.597 261 c CB -1.702 41.026 42.510 0.363 0.000 2.148 261 c HN 0.796 nan 8.230 nan 0.000 0.472 262 V N 6.540 126.721 119.914 0.446 0.000 2.607 262 V HA 0.473 4.597 4.120 0.007 0.000 0.289 262 V C 0.017 176.335 176.094 0.373 0.000 1.053 262 V CA -0.221 62.310 62.300 0.384 0.000 0.996 262 V CB 1.702 33.761 31.823 0.393 0.000 0.995 262 V HN 0.600 nan 8.190 nan 0.000 0.476 263 V N 5.265 125.353 119.914 0.290 0.000 2.419 263 V HA 0.397 4.521 4.120 0.007 0.000 0.287 263 V C -0.060 176.123 176.094 0.148 0.000 1.017 263 V CA -0.518 61.906 62.300 0.208 0.000 0.844 263 V CB 1.515 33.424 31.823 0.143 0.000 1.011 263 V HN 0.747 nan 8.190 nan 0.000 0.429 264 V N 0.748 120.762 119.914 0.167 0.000 3.336 264 V HA 0.668 4.792 4.120 0.007 0.000 0.314 264 V C 0.414 176.551 176.094 0.072 0.000 1.088 264 V CA -0.759 61.588 62.300 0.080 0.000 1.033 264 V CB 0.949 32.826 31.823 0.089 0.000 1.181 264 V HN 0.781 nan 8.190 nan 0.000 0.449 265 D N -0.610 119.811 120.400 0.035 0.000 2.692 265 D HA -0.134 4.510 4.640 0.007 0.000 0.233 265 D C -0.158 176.167 176.300 0.041 0.000 1.172 265 D CA 0.826 54.841 54.000 0.024 0.000 0.636 265 D CB -1.476 39.342 40.800 0.031 0.000 1.028 265 D HN 0.597 nan 8.370 nan 0.000 0.419 266 V N 0.472 120.436 119.914 0.083 0.000 2.488 266 V HA 0.147 4.271 4.120 0.007 0.000 0.277 266 V C 1.109 177.295 176.094 0.153 0.000 1.046 266 V CA -0.511 61.871 62.300 0.136 0.000 0.986 266 V CB 1.769 33.725 31.823 0.223 0.000 0.989 266 V HN 0.370 nan 8.190 nan 0.000 0.475 267 S N 3.527 119.303 115.700 0.125 0.000 2.546 267 S HA -0.022 4.452 4.470 0.007 0.000 0.290 267 S C 1.288 176.043 174.600 0.258 0.000 1.262 267 S CA 0.037 58.310 58.200 0.121 0.000 1.083 267 S CB -0.257 62.998 63.200 0.091 0.000 0.859 267 S HN 0.851 nan 8.310 nan 0.000 0.495 268 H N 2.452 121.561 119.070 0.066 0.000 2.492 268 H HA -0.123 4.437 4.556 0.007 0.000 0.296 268 H C 2.071 177.514 175.328 0.191 0.000 1.095 268 H CA 1.616 57.708 56.048 0.073 0.000 1.281 268 H CB 0.379 30.085 29.762 -0.093 0.000 1.374 268 H HN 0.849 nan 8.280 nan 0.000 0.545 269 E N 0.686 121.028 120.200 0.238 0.000 2.042 269 E HA -0.103 4.251 4.350 0.007 0.000 0.189 269 E C -0.064 176.615 176.600 0.131 0.000 0.974 269 E CA 0.814 57.304 56.400 0.150 0.000 0.806 269 E CB 0.397 30.156 29.700 0.099 0.000 0.769 269 E HN 0.280 nan 8.360 nan 0.000 0.451 270 D N 1.009 121.484 120.400 0.125 0.000 2.551 270 D HA 0.221 4.865 4.640 0.007 0.000 0.294 270 D C -2.094 174.258 176.300 0.087 0.000 1.201 270 D CA -1.834 52.217 54.000 0.085 0.000 0.941 270 D CB 1.557 42.388 40.800 0.052 0.000 0.995 270 D HN 0.100 nan 8.370 nan 0.000 0.502 271 P HA -0.084 nan 4.420 nan 0.000 0.197 271 P C -0.526 176.779 177.300 0.008 0.000 1.076 271 P CA 0.602 63.730 63.100 0.046 0.000 0.876 271 P CB 0.142 31.784 31.700 -0.097 0.000 0.705 272 Q N -1.518 118.272 119.800 -0.015 0.000 2.374 272 Q HA -0.118 4.226 4.340 0.007 0.000 0.363 272 Q C -1.042 174.947 176.000 -0.018 0.000 1.274 272 Q CA 0.297 56.096 55.803 -0.007 0.000 1.135 272 Q CB -2.328 26.409 28.738 -0.003 0.000 1.271 272 Q HN -0.004 nan 8.270 nan 0.000 0.304 273 V N 1.773 121.677 119.914 -0.017 0.000 2.394 273 V HA 0.350 4.474 4.120 0.007 0.000 0.282 273 V C 0.423 176.456 176.094 -0.102 0.000 1.031 273 V CA -0.506 61.725 62.300 -0.116 0.000 0.881 273 V CB 1.785 33.500 31.823 -0.180 0.000 0.982 273 V HN 0.480 nan 8.190 nan 0.000 0.451 274 K N 4.637 124.932 120.400 -0.174 0.000 2.339 274 K HA 0.542 4.866 4.320 0.007 0.000 0.264 274 K C -1.263 175.250 176.600 -0.146 0.000 0.986 274 K CA -0.439 55.815 56.287 -0.054 0.000 0.866 274 K CB 0.712 33.202 32.500 -0.016 0.000 1.103 274 K HN 0.429 nan 8.250 nan 0.000 0.441 275 F N 1.842 121.827 119.950 0.059 0.000 2.380 275 F HA 0.416 4.947 4.527 0.007 0.000 0.321 275 F C 0.609 176.438 175.800 0.048 0.000 1.103 275 F CA -0.538 57.490 58.000 0.047 0.000 1.067 275 F CB 1.133 40.240 39.000 0.179 0.000 1.265 275 F HN 0.446 nan 8.300 nan 0.000 0.517 276 N N 1.189 119.981 118.700 0.154 0.000 2.503 276 N HA 0.167 4.911 4.740 0.007 0.000 0.287 276 N C -2.037 173.456 175.510 -0.030 0.000 1.096 276 N CA -0.523 52.570 53.050 0.072 0.000 0.936 276 N CB 1.739 40.274 38.487 0.079 0.000 1.570 276 N HN 0.501 nan 8.380 nan 0.000 0.504 277 W N 1.896 123.156 121.300 -0.067 0.000 2.689 277 W HA 0.543 5.207 4.660 0.006 0.000 0.340 277 W C -0.661 175.771 176.519 -0.144 0.000 1.060 277 W CA -0.391 56.986 57.345 0.054 0.000 1.218 277 W CB 1.007 30.513 29.460 0.076 0.000 1.410 277 W HN 0.323 nan 8.180 nan 0.000 0.528 278 Y N 1.232 121.692 120.300 0.268 0.000 2.457 278 Y HA 0.500 5.054 4.550 0.006 0.000 0.343 278 Y C -0.236 175.700 175.900 0.060 0.000 0.994 278 Y CA -2.039 56.138 58.100 0.127 0.000 1.031 278 Y CB 1.379 39.875 38.460 0.061 0.000 1.246 278 Y HN 0.238 nan 8.280 nan 0.000 0.449 279 V N -0.655 119.319 119.914 0.100 0.000 2.304 279 V HA 0.590 4.714 4.120 0.007 0.000 0.278 279 V C -0.584 175.444 176.094 -0.110 0.000 1.018 279 V CA -0.930 61.262 62.300 -0.179 0.000 0.814 279 V CB 0.942 32.619 31.823 -0.244 0.000 1.021 279 V HN 0.859 nan 8.190 nan 0.000 0.440 280 D N 3.663 123.996 120.400 -0.111 0.000 2.981 280 D HA -0.091 4.553 4.640 0.007 0.000 0.223 280 D C 1.350 177.654 176.300 0.006 0.000 1.151 280 D CA 2.517 56.483 54.000 -0.057 0.000 0.827 280 D CB -1.261 39.502 40.800 -0.062 0.000 1.101 280 D HN 1.745 nan 8.370 nan 0.000 0.426 281 G N -2.258 106.577 108.800 0.058 0.000 2.399 281 G HA2 -0.247 3.717 3.960 0.007 0.000 0.216 281 G HA3 -0.247 3.717 3.960 0.007 0.000 0.216 281 G C 0.466 175.517 174.900 0.252 0.000 1.096 281 G CA 0.547 45.713 45.100 0.111 0.000 0.650 281 G HN 1.314 nan 8.290 nan 0.000 0.512 282 V N -1.691 118.319 119.914 0.161 0.000 3.003 282 V HA 0.764 4.888 4.120 0.007 0.000 0.305 282 V C 0.352 176.506 176.094 0.100 0.000 1.078 282 V CA 0.872 63.259 62.300 0.146 0.000 1.083 282 V CB 1.433 33.311 31.823 0.091 0.000 1.039 282 V HN 1.398 nan 8.190 nan 0.000 0.481 283 Q N 0.892 120.709 119.800 0.028 0.000 0.702 283 Q HA -0.030 4.314 4.340 0.007 0.000 0.243 283 Q C -0.008 175.847 176.000 -0.241 0.000 1.087 283 Q CA 0.415 56.131 55.803 -0.145 0.000 0.478 283 Q CB -0.698 27.960 28.738 -0.133 0.000 5.135 283 Q HN 1.691 nan 8.270 nan 0.000 0.307 284 V N -1.082 118.650 119.914 -0.302 0.000 0.363 284 V HA -0.257 3.867 4.120 0.007 0.000 0.092 284 V C 0.646 176.706 176.094 -0.058 0.000 2.803 284 V CA 1.791 63.942 62.300 -0.248 0.000 3.846 284 V CB -1.563 30.107 31.823 -0.255 0.000 1.093 284 V HN 0.937 nan 8.190 nan 0.000 1.152 285 H N 1.769 120.805 119.070 -0.056 0.000 2.842 285 H HA 0.435 4.995 4.556 0.007 0.000 0.312 285 H C 0.527 175.846 175.328 -0.015 0.000 1.137 285 H CA 0.702 56.737 56.048 -0.021 0.000 1.176 285 H CB -0.755 29.002 29.762 -0.009 0.000 1.361 285 H HN 0.752 nan 8.280 nan 0.000 0.557 286 N N 0.001 118.599 118.700 -0.170 0.000 5.240 286 N HA -0.179 4.565 4.740 0.007 0.000 0.362 286 N C 0.279 175.650 175.510 -0.231 0.000 1.162 286 N CA 1.874 54.834 53.050 -0.151 0.000 2.721 286 N CB -0.765 37.690 38.487 -0.054 0.000 0.515 286 N HN 0.621 nan 8.380 nan 0.000 0.779 287 A N 0.048 122.780 122.820 -0.146 0.000 2.249 287 A HA 0.212 4.536 4.320 0.007 0.000 0.157 287 A C 0.391 177.915 177.584 -0.100 0.000 1.879 287 A CA 0.874 52.833 52.037 -0.130 0.000 1.424 287 A CB 0.279 19.197 19.000 -0.137 0.000 1.616 287 A HN 0.774 nan 8.150 nan 0.000 0.377 288 K N -0.149 120.181 120.400 -0.117 0.000 2.425 288 K HA 0.066 4.390 4.320 0.007 0.000 0.135 288 K C -0.438 176.040 176.600 -0.203 0.000 1.602 288 K CA 0.726 56.931 56.287 -0.137 0.000 1.046 288 K CB -1.552 30.870 32.500 -0.131 0.000 1.562 288 K HN 0.151 nan 8.250 nan 0.000 0.415 289 T N 2.113 116.538 114.554 -0.214 0.000 2.748 289 T HA 0.292 4.646 4.350 0.007 0.000 0.304 289 T C -0.409 174.178 174.700 -0.189 0.000 1.041 289 T CA 0.167 62.093 62.100 -0.289 0.000 1.033 289 T CB 0.800 69.589 68.868 -0.132 0.000 0.995 289 T HN 0.261 nan 8.240 nan 0.000 0.536 290 K N 1.968 122.244 120.400 -0.207 0.000 2.618 290 K HA 0.189 4.513 4.320 0.007 0.000 0.322 290 K C -2.944 173.558 176.600 -0.163 0.000 1.267 290 K CA -1.055 55.145 56.287 -0.145 0.000 1.083 290 K CB 1.215 33.634 32.500 -0.135 0.000 1.386 290 K HN 0.333 nan 8.250 nan 0.000 0.509 291 P HA 0.359 nan 4.420 nan 0.000 0.277 291 P C -1.238 176.032 177.300 -0.050 0.000 1.271 291 P CA -0.390 62.624 63.100 -0.142 0.000 0.795 291 P CB 0.870 32.539 31.700 -0.053 0.000 1.101 292 R N -1.962 118.531 120.500 -0.012 0.000 2.825 292 R HA 0.339 4.683 4.340 0.007 0.000 0.274 292 R C -1.000 175.320 176.300 0.033 0.000 1.026 292 R CA -0.869 55.234 56.100 0.005 0.000 0.867 292 R CB 0.348 30.638 30.300 -0.017 0.000 1.268 292 R HN 0.411 nan 8.270 nan 0.000 0.491 293 E N 0.141 120.360 120.200 0.032 0.000 9.193 293 E HA -0.301 4.053 4.350 0.007 0.000 0.365 293 E C -0.597 176.049 176.600 0.076 0.000 1.429 293 E CA 1.941 58.372 56.400 0.052 0.000 2.483 293 E CB -0.274 29.464 29.700 0.065 0.000 1.074 293 E HN 0.768 nan 8.360 nan 0.000 0.411 294 Q N -1.040 118.831 119.800 0.119 0.000 2.488 294 Q HA 0.362 4.706 4.340 0.007 0.000 0.403 294 Q C -1.323 174.897 176.000 0.368 0.000 0.566 294 Q CA -0.453 55.463 55.803 0.189 0.000 0.986 294 Q CB 0.475 29.215 28.738 0.004 0.000 0.948 294 Q HN 0.551 nan 8.270 nan 0.000 0.436 295 Q N -0.628 119.566 119.800 0.656 0.000 3.238 295 Q HA -0.268 4.075 4.340 0.007 0.000 0.050 295 Q C -1.609 174.696 176.000 0.507 0.000 1.717 295 Q CA 0.820 57.009 55.803 0.642 0.000 0.238 295 Q CB -0.066 28.944 28.738 0.454 0.000 0.610 295 Q HN 0.511 nan 8.270 nan 0.000 0.330 296 Y N -0.010 120.356 120.300 0.110 0.000 3.044 296 Y HA 0.185 4.739 4.550 0.006 0.000 0.295 296 Y C 1.099 176.999 175.900 0.000 0.000 1.754 296 Y CA 0.021 58.149 58.100 0.046 0.000 1.082 296 Y CB -0.080 38.402 38.460 0.037 0.000 1.973 296 Y HN 0.813 nan 8.280 nan 0.000 0.427 297 N N 0.602 119.367 118.700 0.109 0.000 2.058 297 N HA -0.219 4.525 4.740 0.007 0.000 0.200 297 N C 0.969 176.474 175.510 -0.009 0.000 1.033 297 N CA 2.747 55.811 53.050 0.024 0.000 0.880 297 N CB -0.781 37.738 38.487 0.052 0.000 1.069 297 N HN 0.454 nan 8.380 nan 0.000 0.461 298 S N -2.810 112.855 115.700 -0.059 0.000 2.820 298 S HA 0.194 4.668 4.470 0.007 0.000 0.265 298 S C 0.425 174.691 174.600 -0.556 0.000 1.043 298 S CA -0.017 58.067 58.200 -0.193 0.000 1.245 298 S CB 0.202 63.320 63.200 -0.137 0.000 1.187 298 S HN 0.634 nan 8.310 nan 0.000 0.673 299 T N -1.115 113.208 114.554 -0.384 0.000 2.804 299 T HA 0.744 5.098 4.350 0.007 0.000 0.290 299 T C -1.391 173.206 174.700 -0.171 0.000 1.099 299 T CA -0.666 61.151 62.100 -0.472 0.000 1.011 299 T CB 0.824 69.573 68.868 -0.199 0.000 1.291 299 T HN 0.049 nan 8.240 nan 0.000 0.523 300 Y N 0.221 120.592 120.300 0.118 0.000 2.376 300 Y HA 0.699 5.253 4.550 0.007 0.000 0.325 300 Y C 0.832 176.774 175.900 0.070 0.000 1.199 300 Y CA -1.272 56.928 58.100 0.167 0.000 1.206 300 Y CB 1.304 39.872 38.460 0.180 0.000 1.229 300 Y HN 0.666 nan 8.280 nan 0.000 0.480 301 R N 2.058 122.711 120.500 0.255 0.000 2.468 301 R HA 0.617 4.961 4.340 0.007 0.000 0.302 301 R C -2.204 174.170 176.300 0.124 0.000 1.041 301 R CA -0.391 55.733 56.100 0.040 0.000 0.899 301 R CB 0.701 30.783 30.300 -0.363 0.000 1.167 301 R HN 0.570 nan 8.270 nan 0.000 0.483 302 V N 4.791 124.802 119.914 0.162 0.000 2.481 302 V HA 0.451 4.575 4.120 0.007 0.000 0.286 302 V C -0.266 175.988 176.094 0.267 0.000 1.042 302 V CA -0.577 61.855 62.300 0.219 0.000 0.928 302 V CB 1.805 33.796 31.823 0.280 0.000 0.986 302 V HN 0.451 nan 8.190 nan 0.000 0.462 303 V N 3.253 123.278 119.914 0.185 0.000 2.577 303 V HA 0.485 4.609 4.120 0.007 0.000 0.303 303 V C -0.165 175.877 176.094 -0.087 0.000 1.042 303 V CA -0.386 61.979 62.300 0.109 0.000 0.872 303 V CB 1.945 33.802 31.823 0.056 0.000 0.998 303 V HN 0.850 nan 8.190 nan 0.000 0.423 304 S N 3.882 119.421 115.700 -0.268 0.000 2.451 304 S HA 0.781 5.255 4.470 0.007 0.000 0.301 304 S C -0.789 173.729 174.600 -0.137 0.000 1.116 304 S CA -0.417 57.502 58.200 -0.467 0.000 1.093 304 S CB 1.447 63.925 63.200 -1.203 0.000 1.017 304 S HN 0.514 nan 8.310 nan 0.000 0.482 305 V N 5.705 125.476 119.914 -0.239 0.000 2.495 305 V HA 0.592 4.716 4.120 0.007 0.000 0.298 305 V C -0.617 175.183 176.094 -0.489 0.000 1.031 305 V CA -0.783 61.349 62.300 -0.280 0.000 0.871 305 V CB 1.421 33.124 31.823 -0.200 0.000 0.988 305 V HN 0.820 nan 8.190 nan 0.000 0.432 306 L N 4.419 125.245 121.223 -0.661 0.000 2.349 306 L HA 0.630 4.974 4.340 0.007 0.000 0.278 306 L C 0.264 176.870 176.870 -0.439 0.000 0.996 306 L CA 0.412 54.812 54.840 -0.733 0.000 0.825 306 L CB 2.045 43.342 42.059 -1.269 0.000 1.243 306 L HN 0.695 nan 8.230 nan 0.000 0.412 307 T N 4.027 118.392 114.554 -0.315 0.000 2.884 307 T HA 0.503 4.856 4.350 0.007 0.000 0.298 307 T C -0.228 174.364 174.700 -0.181 0.000 0.998 307 T CA -0.151 61.809 62.100 -0.234 0.000 1.124 307 T CB 0.923 69.688 68.868 -0.171 0.000 0.931 307 T HN 0.379 nan 8.240 nan 0.000 0.531 308 V N 3.778 123.574 119.914 -0.197 0.000 2.815 308 V HA 0.415 4.539 4.120 0.007 0.000 0.314 308 V C -0.356 175.694 176.094 -0.074 0.000 1.064 308 V CA -1.069 61.176 62.300 -0.092 0.000 0.952 308 V CB 1.925 33.626 31.823 -0.203 0.000 1.020 308 V HN 0.612 nan 8.190 nan 0.000 0.439 309 L N 3.323 124.598 121.223 0.085 0.000 2.315 309 L HA 0.329 4.673 4.340 0.007 0.000 0.283 309 L C 1.287 178.271 176.870 0.191 0.000 1.089 309 L CA 0.323 55.252 54.840 0.149 0.000 0.833 309 L CB 0.186 42.348 42.059 0.171 0.000 1.170 309 L HN 0.664 nan 8.230 nan 0.000 0.442 310 H N 1.011 120.138 119.070 0.094 0.000 2.297 310 H HA -0.281 4.279 4.556 0.006 0.000 0.289 310 H C 1.621 177.056 175.328 0.179 0.000 1.105 310 H CA 2.249 58.370 56.048 0.122 0.000 1.219 310 H CB -0.253 29.561 29.762 0.087 0.000 1.351 310 H HN 0.643 nan 8.280 nan 0.000 0.481 311 Q N 0.306 120.282 119.800 0.293 0.000 2.096 311 Q HA -0.124 4.220 4.340 0.007 0.000 0.204 311 Q C 1.965 178.081 176.000 0.193 0.000 0.982 311 Q CA 1.435 57.359 55.803 0.202 0.000 0.850 311 Q CB -0.204 28.619 28.738 0.142 0.000 0.901 311 Q HN 0.446 nan 8.270 nan 0.000 0.422 312 N N -0.199 118.635 118.700 0.224 0.000 2.166 312 N HA -0.169 4.575 4.740 0.007 0.000 0.186 312 N C 1.068 176.762 175.510 0.305 0.000 1.019 312 N CA 1.085 54.278 53.050 0.238 0.000 0.856 312 N CB -0.406 38.256 38.487 0.292 0.000 0.993 312 N HN 0.481 nan 8.380 nan 0.000 0.426 313 W N 1.481 122.890 121.300 0.181 0.000 2.409 313 W HA 0.012 4.676 4.660 0.006 0.000 0.299 313 W C 1.351 177.924 176.519 0.090 0.000 1.203 313 W CA 0.583 58.011 57.345 0.138 0.000 1.298 313 W CB -0.218 29.234 29.460 -0.013 0.000 1.127 313 W HN 0.022 nan 8.180 nan 0.000 0.528 314 L N 0.606 121.899 121.223 0.117 0.000 2.156 314 L HA -0.178 4.166 4.340 0.007 0.000 0.208 314 L C 1.552 178.388 176.870 -0.056 0.000 1.095 314 L CA 1.375 56.217 54.840 0.003 0.000 0.770 314 L CB -0.926 41.198 42.059 0.109 0.000 0.914 314 L HN -0.242 nan 8.230 nan 0.000 0.439 315 D N 0.324 120.722 120.400 -0.004 0.000 2.378 315 D HA 0.027 4.671 4.640 0.007 0.000 0.227 315 D C 1.485 177.750 176.300 -0.059 0.000 1.012 315 D CA 0.996 54.991 54.000 -0.008 0.000 0.905 315 D CB 0.061 40.879 40.800 0.029 0.000 0.895 315 D HN 0.379 nan 8.370 nan 0.000 0.532 316 G N 0.520 109.231 108.800 -0.149 0.000 2.136 316 G HA2 -0.321 3.643 3.960 0.007 0.000 0.242 316 G HA3 -0.321 3.643 3.960 0.007 0.000 0.242 316 G C 0.223 175.047 174.900 -0.128 0.000 0.989 316 G CA -0.242 44.743 45.100 -0.190 0.000 0.682 316 G HN 0.291 nan 8.290 nan 0.000 0.522 317 K N 0.700 121.063 120.400 -0.062 0.000 2.414 317 K HA 0.272 4.596 4.320 0.007 0.000 0.272 317 K C 0.428 176.996 176.600 -0.054 0.000 0.993 317 K CA 0.261 56.508 56.287 -0.066 0.000 0.964 317 K CB 0.609 33.057 32.500 -0.086 0.000 0.925 317 K HN 0.538 nan 8.250 nan 0.000 0.487 318 E N 2.081 122.216 120.200 -0.110 0.000 2.249 318 E HA 0.165 4.519 4.350 0.007 0.000 0.280 318 E C -1.139 175.409 176.600 -0.087 0.000 1.016 318 E CA -0.463 55.935 56.400 -0.005 0.000 0.830 318 E CB 0.693 30.387 29.700 -0.010 0.000 1.081 318 E HN 0.295 nan 8.360 nan 0.000 0.395 319 Y N 1.727 122.138 120.300 0.185 0.000 2.335 319 Y HA 0.291 4.845 4.550 0.007 0.000 0.338 319 Y C 0.155 176.195 175.900 0.235 0.000 0.977 319 Y CA -0.711 57.559 58.100 0.283 0.000 1.114 319 Y CB 1.465 40.164 38.460 0.398 0.000 1.182 319 Y HN 0.311 nan 8.280 nan 0.000 0.463 320 K N 3.191 123.787 120.400 0.327 0.000 2.323 320 K HA 0.591 4.915 4.320 0.007 0.000 0.259 320 K C -1.505 175.126 176.600 0.052 0.000 0.947 320 K CA -0.566 55.809 56.287 0.147 0.000 0.819 320 K CB 1.122 33.638 32.500 0.026 0.000 1.109 320 K HN 0.820 nan 8.250 nan 0.000 0.429 321 c N 5.488 123.946 118.600 -0.235 0.000 2.281 321 c HA 0.445 5.019 4.570 0.007 0.000 0.323 321 c C -0.557 173.363 174.090 -0.283 0.000 1.270 321 c CA -0.684 55.276 56.329 -0.616 0.000 1.559 321 c CB -0.313 41.682 42.510 -0.858 0.000 2.239 321 c HN 0.937 nan 8.230 nan 0.000 0.488 322 K N 5.243 125.544 120.400 -0.165 0.000 2.240 322 K HA 0.656 4.980 4.320 0.007 0.000 0.271 322 K C -1.083 175.432 176.600 -0.141 0.000 1.018 322 K CA -0.386 55.857 56.287 -0.073 0.000 0.874 322 K CB 1.060 33.625 32.500 0.109 0.000 1.098 322 K HN 0.645 nan 8.250 nan 0.000 0.458 323 V N 3.119 122.920 119.914 -0.188 0.000 2.459 323 V HA 0.344 4.468 4.120 0.007 0.000 0.295 323 V C -0.570 175.394 176.094 -0.216 0.000 1.029 323 V CA -0.693 61.425 62.300 -0.303 0.000 0.874 323 V CB 1.737 33.366 31.823 -0.323 0.000 0.985 323 V HN 0.786 nan 8.190 nan 0.000 0.438 324 S N 4.655 120.219 115.700 -0.228 0.000 2.500 324 S HA 0.614 5.088 4.470 0.007 0.000 0.301 324 S C -0.579 173.941 174.600 -0.132 0.000 1.092 324 S CA -0.751 57.367 58.200 -0.138 0.000 1.030 324 S CB 1.274 64.422 63.200 -0.087 0.000 1.031 324 S HN 0.873 nan 8.310 nan 0.000 0.483 325 N N 0.986 119.633 118.700 -0.088 0.000 2.452 325 N HA 0.185 4.929 4.740 0.007 0.000 0.277 325 N C 0.373 175.862 175.510 -0.036 0.000 1.078 325 N CA -0.489 52.524 53.050 -0.062 0.000 0.947 325 N CB 0.966 39.415 38.487 -0.063 0.000 1.655 325 N HN 0.362 nan 8.380 nan 0.000 0.490 326 K N 1.119 121.507 120.400 -0.021 0.000 2.074 326 K HA -0.148 4.176 4.320 0.007 0.000 0.209 326 K C 1.417 178.012 176.600 -0.008 0.000 1.048 326 K CA 1.878 58.159 56.287 -0.011 0.000 0.926 326 K CB -0.112 32.388 32.500 -0.001 0.000 0.713 326 K HN 0.540 nan 8.250 nan 0.000 0.444 327 A N 0.948 123.766 122.820 -0.003 0.000 2.250 327 A HA 0.055 4.379 4.320 0.007 0.000 0.208 327 A C 0.202 177.779 177.584 -0.011 0.000 1.254 327 A CA 0.223 52.260 52.037 -0.000 0.000 0.858 327 A CB -0.225 18.783 19.000 0.013 0.000 0.820 327 A HN 0.168 nan 8.150 nan 0.000 0.484 328 L N -0.800 120.410 121.223 -0.021 0.000 2.406 328 L HA 0.495 4.839 4.340 0.007 0.000 0.270 328 L C -1.963 174.889 176.870 -0.031 0.000 0.982 328 L CA -1.744 53.077 54.840 -0.032 0.000 0.843 328 L CB 1.624 43.655 42.059 -0.048 0.000 1.225 328 L HN -0.030 nan 8.230 nan 0.000 0.412 329 P HA -0.154 nan 4.420 nan 0.000 0.207 329 P C -0.525 176.758 177.300 -0.030 0.000 1.115 329 P CA 1.959 65.043 63.100 -0.026 0.000 0.956 329 P CB 0.156 31.841 31.700 -0.025 0.000 0.774 330 A N -1.552 121.246 122.820 -0.037 0.000 2.322 330 A HA 0.579 4.903 4.320 0.007 0.000 0.327 330 A C -2.454 175.099 177.584 -0.052 0.000 1.134 330 A CA -1.685 50.328 52.037 -0.040 0.000 0.831 330 A CB 0.042 19.018 19.000 -0.039 0.000 1.288 330 A HN 0.048 nan 8.150 nan 0.000 0.472 331 P HA 0.210 nan 4.420 nan 0.000 0.275 331 P C -0.651 176.600 177.300 -0.082 0.000 1.276 331 P CA 0.379 63.438 63.100 -0.068 0.000 0.782 331 P CB 0.120 31.789 31.700 -0.052 0.000 0.851 332 I N 3.573 124.083 120.570 -0.100 0.000 2.598 332 I HA 0.045 4.219 4.170 0.007 0.000 0.284 332 I C 1.083 177.126 176.117 -0.123 0.000 1.140 332 I CA 0.417 61.649 61.300 -0.112 0.000 1.420 332 I CB 0.188 38.112 38.000 -0.127 0.000 1.387 332 I HN 0.265 nan 8.210 nan 0.000 0.553 333 E N 6.705 126.833 120.200 -0.120 0.000 2.207 333 E HA 0.540 4.894 4.350 0.007 0.000 0.270 333 E C -0.894 175.630 176.600 -0.126 0.000 0.927 333 E CA -1.089 55.234 56.400 -0.128 0.000 0.799 333 E CB 1.990 31.609 29.700 -0.133 0.000 1.172 333 E HN 0.274 nan 8.360 nan 0.000 0.404 334 K N 1.710 122.036 120.400 -0.124 0.000 2.535 334 K HA 0.330 4.654 4.320 0.007 0.000 0.250 334 K C -0.920 175.647 176.600 -0.055 0.000 0.948 334 K CA -0.539 55.688 56.287 -0.100 0.000 0.796 334 K CB 2.029 34.460 32.500 -0.115 0.000 1.216 334 K HN 0.740 nan 8.250 nan 0.000 0.432 335 T N -0.116 114.425 114.554 -0.023 0.000 2.918 335 T HA 0.816 5.170 4.350 0.007 0.000 0.286 335 T C 0.131 174.881 174.700 0.082 0.000 1.026 335 T CA -0.835 61.287 62.100 0.036 0.000 1.031 335 T CB 1.616 70.490 68.868 0.009 0.000 1.046 335 T HN 0.546 nan 8.240 nan 0.000 0.479 336 I N 1.300 121.974 120.570 0.173 0.000 2.787 336 I HA 0.571 4.745 4.170 0.007 0.000 0.294 336 I C -1.277 175.009 176.117 0.283 0.000 1.365 336 I CA -0.281 61.149 61.300 0.216 0.000 1.029 336 I CB 2.073 40.229 38.000 0.260 0.000 1.313 336 I HN 1.169 nan 8.210 nan 0.000 0.431 337 S N 4.530 120.320 115.700 0.150 0.000 2.587 337 S HA 0.474 4.948 4.470 0.007 0.000 0.269 337 S C -1.148 173.240 174.600 -0.353 0.000 1.154 337 S CA -1.106 57.021 58.200 -0.122 0.000 0.824 337 S CB 1.669 64.816 63.200 -0.089 0.000 1.118 337 S HN 0.759 nan 8.310 nan 0.000 0.462 338 K N 0.869 120.713 120.400 -0.926 0.000 2.295 338 K HA 0.653 4.976 4.320 0.007 0.000 0.270 338 K C 0.398 176.861 176.600 -0.229 0.000 1.011 338 K CA -0.114 55.832 56.287 -0.568 0.000 0.953 338 K CB 0.369 32.371 32.500 -0.831 0.000 0.956 338 K HN 1.004 nan 8.250 nan 0.000 0.477 339 A N 3.264 126.025 122.820 -0.097 0.000 2.565 339 A HA 0.024 4.348 4.320 0.007 0.000 0.237 339 A C -0.447 177.156 177.584 0.031 0.000 1.053 339 A CA 0.080 52.105 52.037 -0.019 0.000 0.755 339 A CB -0.119 18.847 19.000 -0.057 0.000 0.980 339 A HN 0.782 nan 8.150 nan 0.000 0.506 340 K N 1.041 121.504 120.400 0.106 0.000 2.118 340 K HA 0.648 4.972 4.320 0.007 0.000 0.264 340 K C 0.287 177.043 176.600 0.260 0.000 1.000 340 K CA 0.291 56.650 56.287 0.121 0.000 0.929 340 K CB 1.311 33.847 32.500 0.061 0.000 1.021 340 K HN 1.441 nan 8.250 nan 0.000 0.463 341 G N 0.889 109.808 108.800 0.199 0.000 2.348 341 G HA2 -0.088 3.876 3.960 0.007 0.000 0.606 341 G HA3 -0.088 3.876 3.960 0.007 0.000 0.606 341 G C -1.525 173.482 174.900 0.178 0.000 1.466 341 G CA -1.133 44.054 45.100 0.146 0.000 0.950 341 G HN 0.477 nan 8.290 nan 0.000 0.657 342 Q N 1.049 120.885 119.800 0.060 0.000 2.264 342 Q HA 0.390 4.734 4.340 0.007 0.000 0.296 342 Q C -1.990 174.129 176.000 0.197 0.000 1.103 342 Q CA -0.338 55.520 55.803 0.091 0.000 0.967 342 Q CB 0.337 29.093 28.738 0.030 0.000 1.090 342 Q HN 0.382 nan 8.270 nan 0.000 0.379 343 P HA 0.060 nan 4.420 nan 0.000 0.266 343 P C -1.150 176.318 177.300 0.281 0.000 1.195 343 P CA 0.277 63.570 63.100 0.322 0.000 0.768 343 P CB 0.686 32.522 31.700 0.226 0.000 0.838 344 R N 1.380 122.089 120.500 0.348 0.000 2.561 344 R HA 0.268 4.612 4.340 0.007 0.000 0.297 344 R C -0.228 176.178 176.300 0.177 0.000 0.969 344 R CA -0.833 55.402 56.100 0.225 0.000 0.879 344 R CB 1.649 32.063 30.300 0.189 0.000 1.178 344 R HN 0.448 nan 8.270 nan 0.000 0.445 345 E N 5.172 125.443 120.200 0.118 0.000 2.366 345 E HA 0.076 4.430 4.350 0.007 0.000 0.266 345 E C -1.923 174.676 176.600 -0.001 0.000 1.015 345 E CA -1.515 54.920 56.400 0.058 0.000 0.906 345 E CB 0.657 30.396 29.700 0.064 0.000 0.979 345 E HN 0.213 nan 8.360 nan 0.000 0.443 346 P HA 0.030 nan 4.420 nan 0.000 0.280 346 P C -1.232 175.994 177.300 -0.124 0.000 1.244 346 P CA -0.090 62.969 63.100 -0.069 0.000 0.784 346 P CB 0.865 32.409 31.700 -0.261 0.000 0.913 347 Q N 1.085 120.800 119.800 -0.141 0.000 2.256 347 Q HA 0.444 4.788 4.340 0.007 0.000 0.254 347 Q C -0.524 175.148 176.000 -0.547 0.000 0.916 347 Q CA -0.793 54.792 55.803 -0.363 0.000 0.932 347 Q CB 1.443 29.975 28.738 -0.343 0.000 1.207 347 Q HN 0.250 nan 8.270 nan 0.000 0.426 348 V N 3.687 123.220 119.914 -0.636 0.000 2.448 348 V HA 0.428 4.552 4.120 0.007 0.000 0.295 348 V C -1.213 174.553 176.094 -0.548 0.000 1.025 348 V CA -0.774 61.231 62.300 -0.492 0.000 0.859 348 V CB 0.517 32.150 31.823 -0.318 0.000 0.988 348 V HN 0.607 nan 8.190 nan 0.000 0.431 349 Y N 1.604 121.883 120.300 -0.034 0.000 2.421 349 Y HA 0.596 5.151 4.550 0.007 0.000 0.339 349 Y C 0.503 176.427 175.900 0.039 0.000 0.996 349 Y CA -1.113 56.990 58.100 0.005 0.000 1.046 349 Y CB 2.155 40.623 38.460 0.013 0.000 1.226 349 Y HN 0.686 nan 8.280 nan 0.000 0.445 350 T N 1.713 116.406 114.554 0.233 0.000 2.875 350 T HA 0.831 5.184 4.350 0.007 0.000 0.284 350 T C -0.695 174.138 174.700 0.222 0.000 0.995 350 T CA -0.752 61.488 62.100 0.233 0.000 1.060 350 T CB 0.838 69.854 68.868 0.246 0.000 0.967 350 T HN 0.501 nan 8.240 nan 0.000 0.476 351 L N 3.542 124.890 121.223 0.209 0.000 2.356 351 L HA 0.505 4.849 4.340 0.007 0.000 0.277 351 L C -2.485 174.426 176.870 0.069 0.000 0.996 351 L CA -2.611 52.313 54.840 0.140 0.000 0.822 351 L CB 2.100 44.242 42.059 0.139 0.000 1.256 351 L HN 0.443 nan 8.230 nan 0.000 0.413 352 P HA 0.250 nan 4.420 nan 0.000 0.272 352 P C -2.545 174.642 177.300 -0.187 0.000 1.240 352 P CA -1.287 61.767 63.100 -0.076 0.000 0.791 352 P CB -0.281 31.493 31.700 0.123 0.000 0.978 353 P HA 0.058 nan 4.420 nan 0.000 0.269 353 P C 0.048 177.250 177.300 -0.163 0.000 1.209 353 P CA 0.080 62.979 63.100 -0.334 0.000 0.776 353 P CB 0.276 31.658 31.700 -0.530 0.000 0.876 354 S N 1.607 117.238 115.700 -0.116 0.000 2.579 354 S HA 0.044 4.518 4.470 0.007 0.000 0.275 354 S C 1.517 176.091 174.600 -0.043 0.000 1.345 354 S CA -0.339 57.825 58.200 -0.060 0.000 1.031 354 S CB 0.330 63.497 63.200 -0.055 0.000 0.892 354 S HN 0.360 nan 8.310 nan 0.000 0.529 355 R N 2.613 123.106 120.500 -0.012 0.000 2.091 355 R HA -0.089 4.255 4.340 0.007 0.000 0.238 355 R C 1.619 177.915 176.300 -0.007 0.000 1.136 355 R CA 2.416 58.519 56.100 0.004 0.000 0.959 355 R CB -0.931 29.378 30.300 0.015 0.000 0.856 355 R HN 0.776 nan 8.270 nan 0.000 0.437 356 E N 0.353 120.543 120.200 -0.016 0.000 2.160 356 E HA -0.172 4.182 4.350 0.007 0.000 0.195 356 E C 1.617 178.200 176.600 -0.029 0.000 0.991 356 E CA 1.539 57.927 56.400 -0.019 0.000 0.810 356 E CB -0.159 29.528 29.700 -0.021 0.000 0.742 356 E HN 0.587 nan 8.360 nan 0.000 0.466 357 E N -0.382 119.791 120.200 -0.045 0.000 2.435 357 E HA -0.067 4.287 4.350 0.007 0.000 0.195 357 E C 1.000 177.568 176.600 -0.053 0.000 1.029 357 E CA 0.119 56.483 56.400 -0.060 0.000 0.865 357 E CB 0.137 29.781 29.700 -0.094 0.000 0.833 357 E HN 0.123 nan 8.360 nan 0.000 0.510 358 M N 0.445 120.025 119.600 -0.034 0.000 2.706 358 M HA -0.076 4.408 4.480 0.007 0.000 0.253 358 M C 1.409 177.711 176.300 0.004 0.000 1.063 358 M CA 1.079 56.376 55.300 -0.005 0.000 1.067 358 M CB -0.752 31.865 32.600 0.029 0.000 1.423 358 M HN 0.004 nan 8.290 nan 0.000 0.530 359 T N -0.877 113.672 114.554 -0.009 0.000 3.057 359 T HA 0.053 4.407 4.350 0.007 0.000 0.254 359 T C 1.067 175.762 174.700 -0.009 0.000 1.094 359 T CA 0.289 62.386 62.100 -0.004 0.000 1.088 359 T CB 0.554 69.418 68.868 -0.007 0.000 0.934 359 T HN 0.149 nan 8.240 nan 0.000 0.497 360 K N 2.782 123.170 120.400 -0.020 0.000 2.102 360 K HA 0.231 4.555 4.320 0.007 0.000 0.244 360 K C 1.309 177.898 176.600 -0.018 0.000 1.021 360 K CA -0.407 55.865 56.287 -0.024 0.000 0.913 360 K CB 0.264 32.740 32.500 -0.039 0.000 1.062 360 K HN 0.133 nan 8.250 nan 0.000 0.485 361 N N 0.394 119.084 118.700 -0.016 0.000 2.354 361 N HA -0.157 4.587 4.740 0.007 0.000 0.179 361 N C -0.259 175.241 175.510 -0.017 0.000 1.021 361 N CA 0.937 53.982 53.050 -0.008 0.000 0.887 361 N CB 0.386 38.869 38.487 -0.007 0.000 0.974 361 N HN 0.460 nan 8.380 nan 0.000 0.437 362 Q N 0.464 120.241 119.800 -0.038 0.000 2.345 362 Q HA 0.580 4.924 4.340 0.007 0.000 0.268 362 Q C -0.765 175.174 176.000 -0.102 0.000 1.054 362 Q CA -1.065 54.700 55.803 -0.065 0.000 0.835 362 Q CB 3.087 31.784 28.738 -0.067 0.000 1.339 362 Q HN 0.145 nan 8.270 nan 0.000 0.447 363 V N -1.792 118.029 119.914 -0.156 0.000 3.046 363 V HA 0.732 4.856 4.120 0.007 0.000 0.316 363 V C -0.556 175.359 176.094 -0.300 0.000 1.104 363 V CA -0.837 61.324 62.300 -0.232 0.000 1.006 363 V CB 2.154 33.789 31.823 -0.312 0.000 1.058 363 V HN 0.677 nan 8.190 nan 0.000 0.440 364 S N 3.118 118.632 115.700 -0.310 0.000 2.433 364 S HA 0.679 5.153 4.470 0.007 0.000 0.310 364 S C -0.448 173.919 174.600 -0.388 0.000 1.097 364 S CA -0.497 57.519 58.200 -0.307 0.000 1.103 364 S CB 0.718 63.800 63.200 -0.197 0.000 0.992 364 S HN 0.641 nan 8.310 nan 0.000 0.469 365 L N 3.409 124.349 121.223 -0.471 0.000 2.264 365 L HA 0.438 4.782 4.340 0.007 0.000 0.289 365 L C 0.101 176.851 176.870 -0.199 0.000 1.044 365 L CA -0.375 54.191 54.840 -0.457 0.000 0.807 365 L CB 1.213 42.856 42.059 -0.694 0.000 1.192 365 L HN 0.500 nan 8.230 nan 0.000 0.425 366 T N 1.770 116.347 114.554 0.038 0.000 2.794 366 T HA 0.231 4.585 4.350 0.007 0.000 0.280 366 T C -0.603 174.346 174.700 0.416 0.000 0.987 366 T CA -0.298 61.950 62.100 0.246 0.000 0.993 366 T CB 1.457 70.439 68.868 0.189 0.000 0.939 366 T HN 0.604 nan 8.240 nan 0.000 0.449 367 c N 5.848 124.744 118.600 0.493 0.000 2.293 367 c HA 0.716 5.290 4.570 0.007 0.000 0.323 367 c C -0.363 173.836 174.090 0.182 0.000 1.240 367 c CA -0.979 55.520 56.329 0.282 0.000 1.497 367 c CB -1.304 41.243 42.510 0.062 0.000 2.171 367 c HN 0.855 nan 8.230 nan 0.000 0.465 368 L N 7.753 129.038 121.223 0.104 0.000 2.275 368 L HA 0.776 5.120 4.340 0.007 0.000 0.288 368 L C -0.754 176.062 176.870 -0.090 0.000 1.046 368 L CA 0.295 55.061 54.840 -0.123 0.000 0.805 368 L CB 1.411 43.414 42.059 -0.094 0.000 1.193 368 L HN 0.488 nan 8.230 nan 0.000 0.426 369 V N 6.141 126.004 119.914 -0.085 0.000 2.409 369 V HA 0.561 4.685 4.120 0.007 0.000 0.290 369 V C -0.271 175.953 176.094 0.217 0.000 1.017 369 V CA -0.647 61.640 62.300 -0.022 0.000 0.841 369 V CB 1.163 32.926 31.823 -0.101 0.000 1.003 369 V HN 0.909 nan 8.190 nan 0.000 0.426 370 K N 2.488 122.998 120.400 0.184 0.000 2.466 370 K HA 0.823 5.147 4.320 0.007 0.000 0.260 370 K C 0.576 177.302 176.600 0.211 0.000 1.011 370 K CA -0.213 56.230 56.287 0.260 0.000 0.871 370 K CB 2.168 34.730 32.500 0.103 0.000 1.404 370 K HN 1.046 nan 8.250 nan 0.000 0.450 371 G N 0.622 109.493 108.800 0.118 0.000 2.153 371 G HA2 -0.266 3.698 3.960 0.007 0.000 0.252 371 G HA3 -0.266 3.698 3.960 0.007 0.000 0.252 371 G C -0.303 174.665 174.900 0.113 0.000 0.994 371 G CA 0.761 45.905 45.100 0.072 0.000 0.698 371 G HN 0.673 nan 8.290 nan 0.000 0.521 372 F N -1.346 118.637 119.950 0.055 0.000 2.440 372 F HA 0.884 5.415 4.527 0.006 0.000 0.328 372 F C -0.227 175.726 175.800 0.255 0.000 1.070 372 F CA -2.353 55.631 58.000 -0.027 0.000 1.011 372 F CB 1.219 40.003 39.000 -0.360 0.000 1.226 372 F HN 0.173 nan 8.300 nan 0.000 0.491 373 Y N 2.138 122.632 120.300 0.324 0.000 2.474 373 Y HA 0.401 4.954 4.550 0.006 0.000 0.326 373 Y C -2.857 173.323 175.900 0.468 0.000 1.160 373 Y CA -2.114 56.214 58.100 0.380 0.000 1.056 373 Y CB 2.203 40.805 38.460 0.237 0.000 1.330 373 Y HN 0.532 nan 8.280 nan 0.000 0.447 374 P HA 0.077 nan 4.420 nan 0.000 0.293 374 P C 0.328 177.516 177.300 -0.186 0.000 1.298 374 P CA 0.357 62.983 63.100 -0.790 0.000 0.757 374 P CB 0.844 32.185 31.700 -0.599 0.000 1.262 375 S N -2.490 112.896 115.700 -0.524 0.000 2.515 375 S HA -0.052 4.422 4.470 0.007 0.000 0.231 375 S C 0.448 175.020 174.600 -0.047 0.000 0.987 375 S CA 0.249 58.149 58.200 -0.500 0.000 0.936 375 S CB -1.005 61.454 63.200 -1.234 0.000 0.766 375 S HN 0.323 nan 8.310 nan 0.000 0.528 376 D N 1.742 122.113 120.400 -0.048 0.000 2.382 376 D HA 0.417 5.061 4.640 0.007 0.000 0.259 376 D C -0.290 176.009 176.300 -0.002 0.000 1.224 376 D CA 0.520 54.504 54.000 -0.028 0.000 0.894 376 D CB 0.719 41.505 40.800 -0.023 0.000 1.127 376 D HN 0.408 nan 8.370 nan 0.000 0.487 377 I N 0.230 120.775 120.570 -0.043 0.000 2.984 377 I HA 0.504 4.678 4.170 0.007 0.000 0.303 377 I C -1.783 174.271 176.117 -0.105 0.000 1.381 377 I CA -0.688 60.549 61.300 -0.105 0.000 0.988 377 I CB 1.893 39.694 38.000 -0.332 0.000 1.307 377 I HN 0.376 nan 8.210 nan 0.000 0.460 378 A N 5.194 127.945 122.820 -0.116 0.000 2.398 378 A HA 0.816 5.140 4.320 0.007 0.000 0.301 378 A C -1.804 175.710 177.584 -0.116 0.000 1.041 378 A CA -0.446 51.545 52.037 -0.077 0.000 0.711 378 A CB 1.724 20.699 19.000 -0.042 0.000 1.240 378 A HN 0.361 nan 8.150 nan 0.000 0.420 379 V N 1.963 121.825 119.914 -0.087 0.000 2.680 379 V HA 0.678 4.802 4.120 0.007 0.000 0.309 379 V C -0.296 175.713 176.094 -0.141 0.000 1.052 379 V CA -0.469 61.732 62.300 -0.165 0.000 0.908 379 V CB 1.776 33.506 31.823 -0.154 0.000 1.001 379 V HN 1.015 nan 8.190 nan 0.000 0.431 380 E N 1.950 121.960 120.200 -0.318 0.000 2.413 380 E HA 0.465 4.819 4.350 0.007 0.000 0.277 380 E C -1.964 174.305 176.600 -0.550 0.000 0.958 380 E CA -0.693 55.495 56.400 -0.354 0.000 0.779 380 E CB 2.706 32.358 29.700 -0.080 0.000 1.278 380 E HN 0.581 nan 8.360 nan 0.000 0.456 381 W N 0.944 121.891 121.300 -0.589 0.000 2.666 381 W HA 0.417 5.081 4.660 0.005 0.000 0.334 381 W C -0.034 176.443 176.519 -0.069 0.000 1.051 381 W CA -0.191 56.967 57.345 -0.312 0.000 1.224 381 W CB 1.731 30.966 29.460 -0.375 0.000 1.405 381 W HN 0.359 nan 8.180 nan 0.000 0.513 382 E N 0.966 121.362 120.200 0.328 0.000 2.446 382 E HA 0.619 4.973 4.350 0.007 0.000 0.276 382 E C -1.485 175.270 176.600 0.257 0.000 0.969 382 E CA -1.220 55.326 56.400 0.245 0.000 0.800 382 E CB 2.407 32.192 29.700 0.141 0.000 1.341 382 E HN 0.092 nan 8.360 nan 0.000 0.460 383 S N 1.743 117.521 115.700 0.130 0.000 2.614 383 S HA 0.188 4.662 4.470 0.007 0.000 0.275 383 S C -0.922 173.648 174.600 -0.050 0.000 1.161 383 S CA -0.697 57.472 58.200 -0.053 0.000 0.969 383 S CB 0.393 63.501 63.200 -0.154 0.000 1.059 383 S HN 0.733 nan 8.310 nan 0.000 0.482 384 N N 3.310 121.959 118.700 -0.085 0.000 2.689 384 N HA -0.247 4.497 4.740 0.007 0.000 0.263 384 N C 0.923 176.426 175.510 -0.011 0.000 0.987 384 N CA 1.348 54.367 53.050 -0.051 0.000 0.782 384 N CB -1.837 36.611 38.487 -0.065 0.000 0.903 384 N HN 1.724 nan 8.380 nan 0.000 0.547 385 G N -0.818 107.987 108.800 0.009 0.000 2.302 385 G HA2 -0.422 3.542 3.960 0.007 0.000 0.263 385 G HA3 -0.422 3.542 3.960 0.007 0.000 0.263 385 G C -0.120 174.802 174.900 0.037 0.000 0.995 385 G CA 0.988 46.101 45.100 0.021 0.000 0.622 385 G HN 0.881 nan 8.290 nan 0.000 0.538 386 Q N 0.910 120.737 119.800 0.045 0.000 2.245 386 Q HA 0.558 4.902 4.340 0.007 0.000 0.256 386 Q C -2.707 173.357 176.000 0.106 0.000 0.942 386 Q CA -2.273 53.569 55.803 0.066 0.000 0.896 386 Q CB 1.987 30.759 28.738 0.058 0.000 1.272 386 Q HN 0.174 nan 8.270 nan 0.000 0.442 387 P HA 0.062 nan 4.420 nan 0.000 0.276 387 P C -1.094 176.329 177.300 0.205 0.000 1.235 387 P CA -0.063 63.137 63.100 0.166 0.000 0.772 387 P CB 0.750 32.540 31.700 0.151 0.000 0.871 388 E N 2.449 122.818 120.200 0.281 0.000 2.349 388 E HA 0.107 4.461 4.350 0.007 0.000 0.265 388 E C 0.418 177.227 176.600 0.349 0.000 1.064 388 E CA 0.068 56.651 56.400 0.306 0.000 0.886 388 E CB 0.761 30.665 29.700 0.340 0.000 1.036 388 E HN 0.390 nan 8.360 nan 0.000 0.413 389 N N 0.901 119.732 118.700 0.219 0.000 2.508 389 N HA -0.054 4.690 4.740 0.007 0.000 0.186 389 N C 0.504 176.032 175.510 0.031 0.000 1.034 389 N CA 0.073 53.193 53.050 0.116 0.000 0.885 389 N CB 0.159 38.682 38.487 0.059 0.000 1.135 389 N HN 0.327 nan 8.380 nan 0.000 0.435 390 N N 0.498 119.230 118.700 0.053 0.000 3.124 390 N HA 0.052 4.796 4.740 0.007 0.000 0.284 390 N C -1.471 174.051 175.510 0.019 0.000 1.209 390 N CA -0.282 52.760 53.050 -0.013 0.000 1.149 390 N CB 0.000 38.470 38.487 -0.029 0.000 1.434 390 N HN 0.289 nan 8.380 nan 0.000 0.529 391 Y N -0.374 119.908 120.300 -0.030 0.000 2.562 391 Y HA 0.625 5.179 4.550 0.007 0.000 0.345 391 Y C -1.492 174.436 175.900 0.047 0.000 1.045 391 Y CA -1.220 56.862 58.100 -0.029 0.000 1.028 391 Y CB 1.166 39.633 38.460 0.011 0.000 1.297 391 Y HN -0.188 nan 8.280 nan 0.000 0.463 392 K N 1.850 122.380 120.400 0.215 0.000 2.464 392 K HA 0.542 4.866 4.320 0.007 0.000 0.253 392 K C -1.535 175.230 176.600 0.275 0.000 0.933 392 K CA -0.808 55.563 56.287 0.140 0.000 0.801 392 K CB 2.390 34.922 32.500 0.054 0.000 1.271 392 K HN 0.916 nan 8.250 nan 0.000 0.430 393 T N 1.524 116.222 114.554 0.239 0.000 2.809 393 T HA 0.249 4.603 4.350 0.007 0.000 0.284 393 T C 0.073 174.871 174.700 0.163 0.000 0.992 393 T CA -0.598 61.646 62.100 0.239 0.000 0.957 393 T CB 1.244 70.260 68.868 0.247 0.000 0.942 393 T HN 0.669 nan 8.240 nan 0.000 0.439 394 T N 2.672 117.331 114.554 0.175 0.000 2.860 394 T HA 0.395 4.749 4.350 0.007 0.000 0.299 394 T C -2.267 172.497 174.700 0.107 0.000 1.045 394 T CA -1.334 60.848 62.100 0.136 0.000 1.071 394 T CB 0.232 69.202 68.868 0.170 0.000 0.985 394 T HN 0.271 nan 8.240 nan 0.000 0.537 395 P HA 0.356 nan 4.420 nan 0.000 0.276 395 P C -2.773 174.550 177.300 0.038 0.000 1.261 395 P CA -1.835 61.296 63.100 0.051 0.000 0.800 395 P CB -0.797 30.925 31.700 0.036 0.000 1.066 396 P HA 0.103 nan 4.420 nan 0.000 0.268 396 P C -0.653 176.676 177.300 0.047 0.000 1.204 396 P CA 0.354 63.492 63.100 0.064 0.000 0.768 396 P CB 0.325 32.003 31.700 -0.036 0.000 0.842 397 V N 4.737 124.568 119.914 -0.137 0.000 2.555 397 V HA 0.224 4.348 4.120 0.007 0.000 0.302 397 V C 0.093 176.075 176.094 -0.187 0.000 1.038 397 V CA -0.931 61.226 62.300 -0.239 0.000 0.887 397 V CB 1.814 33.237 31.823 -0.668 0.000 0.991 397 V HN 0.377 nan 8.190 nan 0.000 0.434 398 L N 4.298 125.427 121.223 -0.157 0.000 2.410 398 L HA 0.334 4.678 4.340 0.007 0.000 0.273 398 L C 0.143 176.897 176.870 -0.195 0.000 1.144 398 L CA 0.845 55.399 54.840 -0.477 0.000 0.863 398 L CB 0.373 42.229 42.059 -0.339 0.000 1.140 398 L HN 0.668 nan 8.230 nan 0.000 0.463 399 D N 1.223 121.509 120.400 -0.189 0.000 2.387 399 D HA 0.188 4.832 4.640 0.007 0.000 0.255 399 D C 1.042 177.308 176.300 -0.057 0.000 1.081 399 D CA 0.457 54.472 54.000 0.025 0.000 0.994 399 D CB 1.956 42.808 40.800 0.088 0.000 1.127 399 D HN 0.691 nan 8.370 nan 0.000 0.513 400 S N 0.461 116.151 115.700 -0.017 0.000 2.400 400 S HA -0.231 4.243 4.470 0.007 0.000 0.232 400 S C 1.065 175.631 174.600 -0.058 0.000 1.025 400 S CA 1.399 59.579 58.200 -0.034 0.000 0.993 400 S CB -0.162 63.027 63.200 -0.019 0.000 0.808 400 S HN 0.637 nan 8.310 nan 0.000 0.478 401 D N 0.477 120.838 120.400 -0.065 0.000 2.319 401 D HA 0.223 4.867 4.640 0.007 0.000 0.230 401 D C 1.362 177.596 176.300 -0.110 0.000 1.094 401 D CA 0.632 54.589 54.000 -0.073 0.000 0.856 401 D CB -0.425 40.342 40.800 -0.055 0.000 0.915 401 D HN 0.626 nan 8.370 nan 0.000 0.517 402 G N 0.209 108.918 108.800 -0.152 0.000 2.195 402 G HA2 -0.279 3.685 3.960 0.007 0.000 0.246 402 G HA3 -0.279 3.685 3.960 0.007 0.000 0.246 402 G C 0.413 175.157 174.900 -0.260 0.000 0.984 402 G CA 0.425 45.403 45.100 -0.203 0.000 0.633 402 G HN 0.807 nan 8.290 nan 0.000 0.525 403 S N -0.463 115.103 115.700 -0.224 0.000 2.745 403 S HA 0.872 5.346 4.470 0.007 0.000 0.292 403 S C -0.187 174.158 174.600 -0.425 0.000 1.133 403 S CA -0.820 57.278 58.200 -0.169 0.000 0.998 403 S CB 1.828 64.995 63.200 -0.056 0.000 1.087 403 S HN 0.403 nan 8.310 nan 0.000 0.551 404 F N 0.446 120.164 119.950 -0.388 0.000 2.497 404 F HA 0.793 5.324 4.527 0.006 0.000 0.331 404 F C -0.099 175.292 175.800 -0.682 0.000 1.060 404 F CA -0.908 56.705 58.000 -0.646 0.000 0.989 404 F CB 1.679 40.076 39.000 -1.004 0.000 1.245 404 F HN 0.778 nan 8.300 nan 0.000 0.486 405 F N 0.988 120.832 119.950 -0.177 0.000 2.686 405 F HA 0.850 5.381 4.527 0.007 0.000 0.311 405 F C -2.228 173.718 175.800 0.243 0.000 1.128 405 F CA -1.571 56.481 58.000 0.087 0.000 0.946 405 F CB 1.303 40.305 39.000 0.004 0.000 1.336 405 F HN 0.401 nan 8.300 nan 0.000 0.457 406 L N -0.172 121.305 121.223 0.424 0.000 2.838 406 L HA 0.718 5.062 4.340 0.007 0.000 0.266 406 L C -2.348 174.652 176.870 0.217 0.000 1.040 406 L CA -1.542 53.452 54.840 0.257 0.000 0.906 406 L CB 1.344 43.536 42.059 0.222 0.000 1.501 406 L HN 0.764 nan 8.230 nan 0.000 0.407 407 Y N -0.494 119.970 120.300 0.273 0.000 2.425 407 Y HA 0.774 5.327 4.550 0.006 0.000 0.344 407 Y C 0.110 176.135 175.900 0.210 0.000 0.969 407 Y CA -0.352 57.893 58.100 0.241 0.000 1.052 407 Y CB 2.540 41.138 38.460 0.229 0.000 1.215 407 Y HN 0.813 nan 8.280 nan 0.000 0.451 408 S N 3.240 119.175 115.700 0.392 0.000 2.482 408 S HA 0.546 5.020 4.470 0.007 0.000 0.303 408 S C -1.212 173.679 174.600 0.485 0.000 1.091 408 S CA -0.806 57.646 58.200 0.420 0.000 1.057 408 S CB 0.704 64.133 63.200 0.382 0.000 1.031 408 S HN 0.632 nan 8.310 nan 0.000 0.485 409 K N 4.230 124.848 120.400 0.365 0.000 2.463 409 K HA 0.554 4.878 4.320 0.007 0.000 0.255 409 K C -1.728 174.839 176.600 -0.056 0.000 0.942 409 K CA -0.791 55.577 56.287 0.135 0.000 0.814 409 K CB 1.155 33.699 32.500 0.073 0.000 1.122 409 K HN 0.506 nan 8.250 nan 0.000 0.425 410 L N 3.635 124.576 121.223 -0.469 0.000 2.296 410 L HA 0.461 4.805 4.340 0.007 0.000 0.286 410 L C -1.068 175.511 176.870 -0.485 0.000 1.023 410 L CA 0.230 54.666 54.840 -0.673 0.000 0.812 410 L CB 1.868 42.988 42.059 -1.564 0.000 1.223 410 L HN 0.628 nan 8.230 nan 0.000 0.421 411 T N 5.341 119.718 114.554 -0.294 0.000 2.767 411 T HA 0.670 5.024 4.350 0.007 0.000 0.284 411 T C -0.462 174.098 174.700 -0.234 0.000 0.973 411 T CA -0.297 61.657 62.100 -0.243 0.000 0.996 411 T CB 1.135 69.916 68.868 -0.145 0.000 0.927 411 T HN 0.622 nan 8.240 nan 0.000 0.456 412 V N -0.022 119.739 119.914 -0.255 0.000 3.078 412 V HA 0.633 4.757 4.120 0.007 0.000 0.311 412 V C -0.851 175.185 176.094 -0.095 0.000 1.138 412 V CA -1.349 60.840 62.300 -0.185 0.000 1.007 412 V CB 2.005 33.633 31.823 -0.326 0.000 1.045 412 V HN 0.570 nan 8.190 nan 0.000 0.432 413 D N 1.893 122.283 120.400 -0.018 0.000 2.488 413 D HA 0.099 4.743 4.640 0.007 0.000 0.238 413 D C 0.952 177.278 176.300 0.043 0.000 1.138 413 D CA 0.477 54.486 54.000 0.014 0.000 0.873 413 D CB 1.487 42.313 40.800 0.042 0.000 1.183 413 D HN 0.862 nan 8.370 nan 0.000 0.458 414 K N 1.337 121.762 120.400 0.042 0.000 2.152 414 K HA -0.195 4.129 4.320 0.007 0.000 0.206 414 K C 1.754 178.449 176.600 0.157 0.000 1.048 414 K CA 1.450 57.793 56.287 0.093 0.000 0.933 414 K CB 0.094 32.632 32.500 0.064 0.000 0.721 414 K HN 0.431 nan 8.250 nan 0.000 0.447 415 S N 0.607 116.374 115.700 0.111 0.000 2.356 415 S HA -0.168 4.306 4.470 0.007 0.000 0.223 415 S C 1.906 176.588 174.600 0.137 0.000 1.032 415 S CA 0.914 59.177 58.200 0.105 0.000 1.005 415 S CB -0.421 62.822 63.200 0.072 0.000 0.867 415 S HN 0.370 nan 8.310 nan 0.000 0.449 416 R N -0.289 120.315 120.500 0.174 0.000 2.159 416 R HA -0.048 4.296 4.340 0.007 0.000 0.237 416 R C 2.160 178.676 176.300 0.361 0.000 1.131 416 R CA 1.493 57.744 56.100 0.252 0.000 0.982 416 R CB -0.312 30.181 30.300 0.323 0.000 0.868 416 R HN 0.754 nan 8.270 nan 0.000 0.453 417 W N 1.381 122.762 121.300 0.135 0.000 2.576 417 W HA -0.057 4.606 4.660 0.005 0.000 0.275 417 W C 1.187 177.768 176.519 0.103 0.000 1.241 417 W CA 0.715 58.143 57.345 0.138 0.000 1.328 417 W CB 0.123 29.589 29.460 0.009 0.000 1.092 417 W HN 0.106 nan 8.180 nan 0.000 0.586 418 Q N 0.519 120.361 119.800 0.070 0.000 2.123 418 Q HA -0.191 4.153 4.340 0.007 0.000 0.199 418 Q C 2.112 178.061 176.000 -0.085 0.000 0.966 418 Q CA 1.397 57.176 55.803 -0.041 0.000 0.845 418 Q CB -0.376 28.396 28.738 0.057 0.000 0.907 418 Q HN 0.369 nan 8.270 nan 0.000 0.439 419 Q N -0.585 119.200 119.800 -0.024 0.000 2.541 419 Q HA -0.041 4.303 4.340 0.007 0.000 0.215 419 Q C 0.799 176.752 176.000 -0.078 0.000 0.977 419 Q CA 0.572 56.357 55.803 -0.031 0.000 0.934 419 Q CB 0.139 28.883 28.738 0.010 0.000 0.988 419 Q HN 0.578 nan 8.270 nan 0.000 0.521 420 G N 1.075 109.779 108.800 -0.159 0.000 2.159 420 G HA2 -0.244 3.719 3.960 0.007 0.000 0.256 420 G HA3 -0.244 3.719 3.960 0.007 0.000 0.256 420 G C -0.023 174.783 174.900 -0.157 0.000 0.977 420 G CA -0.087 44.889 45.100 -0.207 0.000 0.652 420 G HN 0.308 nan 8.290 nan 0.000 0.531 421 N N -0.146 118.499 118.700 -0.092 0.000 2.345 421 N HA 0.226 4.969 4.740 0.007 0.000 0.243 421 N C 0.387 175.749 175.510 -0.248 0.000 1.246 421 N CA 0.381 53.326 53.050 -0.175 0.000 0.863 421 N CB 1.316 39.675 38.487 -0.214 0.000 1.096 421 N HN 0.119 nan 8.380 nan 0.000 0.446 422 V N 3.315 123.035 119.914 -0.324 0.000 2.407 422 V HA 0.341 4.465 4.120 0.007 0.000 0.278 422 V C -0.284 175.585 176.094 -0.375 0.000 1.037 422 V CA -0.263 61.924 62.300 -0.188 0.000 0.900 422 V CB -0.037 31.736 31.823 -0.083 0.000 0.983 422 V HN 0.378 nan 8.190 nan 0.000 0.459 423 F N 2.738 122.828 119.950 0.233 0.000 2.508 423 F HA 0.637 5.167 4.527 0.005 0.000 0.325 423 F C 0.416 176.436 175.800 0.368 0.000 1.090 423 F CA -0.377 57.812 58.000 0.316 0.000 0.945 423 F CB 2.158 41.364 39.000 0.343 0.000 1.156 423 F HN 0.393 nan 8.300 nan 0.000 0.463 424 S N 1.647 117.646 115.700 0.498 0.000 2.532 424 S HA 0.454 4.928 4.470 0.007 0.000 0.299 424 S C -1.271 173.248 174.600 -0.136 0.000 1.105 424 S CA -0.601 57.720 58.200 0.202 0.000 1.018 424 S CB 1.074 64.330 63.200 0.093 0.000 1.021 424 S HN 0.849 nan 8.310 nan 0.000 0.483 425 c N 5.065 123.326 118.600 -0.564 0.000 2.265 425 c HA 0.737 5.311 4.570 0.007 0.000 0.332 425 c C 0.291 174.010 174.090 -0.619 0.000 1.248 425 c CA -0.287 55.384 56.329 -1.097 0.000 1.727 425 c CB -1.038 40.769 42.510 -1.172 0.000 2.348 425 c HN 0.866 nan 8.230 nan 0.000 0.519 426 S N 4.179 119.539 115.700 -0.568 0.000 2.508 426 S HA 0.668 5.142 4.470 0.007 0.000 0.284 426 S C -0.523 173.768 174.600 -0.515 0.000 1.192 426 S CA -0.525 57.373 58.200 -0.503 0.000 1.070 426 S CB 1.437 64.468 63.200 -0.282 0.000 1.004 426 S HN 0.696 nan 8.310 nan 0.000 0.493 427 V N 4.423 123.983 119.914 -0.590 0.000 2.638 427 V HA 0.471 4.595 4.120 0.007 0.000 0.306 427 V C -0.585 175.291 176.094 -0.362 0.000 1.052 427 V CA -0.533 61.510 62.300 -0.427 0.000 0.885 427 V CB 1.742 33.334 31.823 -0.386 0.000 0.999 427 V HN 0.856 nan 8.190 nan 0.000 0.424 428 M N 4.762 124.240 119.600 -0.203 0.000 2.181 428 M HA 0.596 5.080 4.480 0.007 0.000 0.323 428 M C -1.047 175.231 176.300 -0.037 0.000 1.004 428 M CA -0.366 54.894 55.300 -0.067 0.000 0.941 428 M CB 1.638 34.241 32.600 0.005 0.000 1.579 428 M HN 0.876 nan 8.290 nan 0.000 0.427 429 H N 0.467 119.463 119.070 -0.123 0.000 3.046 429 H HA 0.148 4.708 4.556 0.007 0.000 0.363 429 H C 0.293 175.525 175.328 -0.159 0.000 1.203 429 H CA -0.433 55.525 56.048 -0.150 0.000 1.169 429 H CB 1.701 31.359 29.762 -0.173 0.000 1.851 429 H HN 0.792 nan 8.280 nan 0.000 0.546 430 E N 2.438 122.251 120.200 -0.646 0.000 2.204 430 E HA -0.113 4.241 4.350 0.007 0.000 0.195 430 E C 1.019 177.580 176.600 -0.066 0.000 0.990 430 E CA 1.174 57.225 56.400 -0.582 0.000 0.821 430 E CB 0.034 29.434 29.700 -0.500 0.000 0.750 430 E HN 0.453 nan 8.360 nan 0.000 0.477 431 A N 1.011 123.982 122.820 0.252 0.000 2.238 431 A HA 0.235 4.559 4.320 0.007 0.000 0.208 431 A C 0.757 178.492 177.584 0.252 0.000 1.177 431 A CA -0.129 52.092 52.037 0.306 0.000 0.804 431 A CB -0.196 19.031 19.000 0.378 0.000 0.823 431 A HN 0.169 nan 8.150 nan 0.000 0.482 432 L N -0.289 121.085 121.223 0.250 0.000 2.343 432 L HA 0.308 4.652 4.340 0.007 0.000 0.275 432 L C 0.457 177.476 176.870 0.250 0.000 1.056 432 L CA -1.137 53.825 54.840 0.203 0.000 0.804 432 L CB 0.848 42.992 42.059 0.143 0.000 1.203 432 L HN 0.398 nan 8.230 nan 0.000 0.440 433 H N 2.993 122.135 119.070 0.120 0.000 3.070 433 H HA -0.038 4.522 4.556 0.006 0.000 0.313 433 H C 0.599 175.982 175.328 0.091 0.000 0.997 433 H CA 0.946 57.048 56.048 0.091 0.000 1.438 433 H CB 0.021 29.818 29.762 0.059 0.000 1.455 433 H HN 0.651 nan 8.280 nan 0.000 0.575 434 N N 2.874 121.328 118.700 -0.409 0.000 2.778 434 N HA -0.291 4.452 4.740 0.007 0.000 0.249 434 N C -0.614 174.854 175.510 -0.069 0.000 1.069 434 N CA 0.808 53.638 53.050 -0.366 0.000 0.831 434 N CB -1.151 37.116 38.487 -0.367 0.000 1.142 434 N HN 0.963 nan 8.380 nan 0.000 0.573 435 H N -3.527 115.547 119.070 0.008 0.000 2.861 435 H HA -0.251 4.308 4.556 0.006 0.000 0.289 435 H C -0.683 174.722 175.328 0.127 0.000 1.176 435 H CA 1.238 57.320 56.048 0.057 0.000 1.146 435 H CB -1.289 28.491 29.762 0.031 0.000 1.330 435 H HN 0.539 nan 8.280 nan 0.000 0.379 436 Y N -0.314 120.026 120.300 0.066 0.000 2.558 436 Y HA 0.496 5.050 4.550 0.006 0.000 0.333 436 Y C -1.039 174.859 175.900 -0.002 0.000 1.125 436 Y CA -0.177 57.929 58.100 0.011 0.000 1.039 436 Y CB 2.371 40.823 38.460 -0.012 0.000 1.331 436 Y HN 0.105 nan 8.280 nan 0.000 0.456 437 T N 4.515 118.798 114.554 -0.452 0.000 2.932 437 T HA 0.468 4.822 4.350 0.007 0.000 0.318 437 T C -1.991 172.394 174.700 -0.525 0.000 1.265 437 T CA -0.488 61.456 62.100 -0.260 0.000 1.036 437 T CB 1.648 70.425 68.868 -0.152 0.000 1.209 437 T HN 0.742 nan 8.240 nan 0.000 0.484 438 Q N 1.756 121.425 119.800 -0.218 0.000 2.375 438 Q HA 0.654 4.998 4.340 0.007 0.000 0.271 438 Q C -1.577 174.357 176.000 -0.111 0.000 1.074 438 Q CA -1.091 54.600 55.803 -0.187 0.000 0.808 438 Q CB 2.223 30.966 28.738 0.007 0.000 1.327 438 Q HN 0.375 nan 8.270 nan 0.000 0.441 439 K N 0.794 121.114 120.400 -0.133 0.000 2.471 439 K HA 0.454 4.778 4.320 0.007 0.000 0.252 439 K C -1.415 175.185 176.600 -0.001 0.000 0.938 439 K CA -0.299 55.953 56.287 -0.058 0.000 0.796 439 K CB 1.965 34.420 32.500 -0.075 0.000 1.161 439 K HN 0.496 nan 8.250 nan 0.000 0.425 440 S N 3.495 119.236 115.700 0.069 0.000 2.616 440 S HA 0.617 5.091 4.470 0.007 0.000 0.277 440 S C -0.781 173.948 174.600 0.214 0.000 1.234 440 S CA -0.791 57.492 58.200 0.138 0.000 1.028 440 S CB 0.613 63.875 63.200 0.104 0.000 0.988 440 S HN 0.547 nan 8.310 nan 0.000 0.522 441 L N 2.217 123.636 121.223 0.326 0.000 2.422 441 L HA 0.713 5.057 4.340 0.007 0.000 0.264 441 L C -0.905 176.241 176.870 0.460 0.000 0.984 441 L CA -0.212 54.885 54.840 0.428 0.000 0.819 441 L CB 2.037 44.431 42.059 0.559 0.000 1.330 441 L HN 0.953 nan 8.230 nan 0.000 0.410 442 S N 2.545 118.449 115.700 0.339 0.000 2.595 442 S HA 0.426 4.900 4.470 0.007 0.000 0.270 442 S C -1.347 173.043 174.600 -0.351 0.000 1.145 442 S CA -0.868 57.303 58.200 -0.047 0.000 0.825 442 S CB 1.545 64.716 63.200 -0.049 0.000 1.107 442 S HN 0.460 nan 8.310 nan 0.000 0.461 443 L N 1.704 122.384 121.223 -0.906 0.000 2.461 443 L HA 0.785 5.129 4.340 0.007 0.000 0.272 443 L C 0.299 177.039 176.870 -0.216 0.000 1.197 443 L CA 2.246 56.702 54.840 -0.639 0.000 0.836 443 L CB 0.147 41.695 42.059 -0.852 0.000 1.105 443 L HN 1.514 nan 8.230 nan 0.000 0.477 444 S N 0.000 115.659 115.700 -0.068 0.000 2.498 444 S HA 0.000 4.474 4.470 0.007 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