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 1h3x_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 -0.023 0.000 1.155 238 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 238 P CB 0.000 31.672 31.700 -0.047 0.000 0.726 239 S N 0.333 116.030 115.700 -0.005 0.000 2.614 239 S HA 0.573 5.047 4.470 0.007 0.000 0.259 239 S C -1.023 173.577 174.600 -0.000 0.000 1.118 239 S CA -0.315 57.879 58.200 -0.010 0.000 1.065 239 S CB 0.373 63.639 63.200 0.109 0.000 1.121 239 S HN 0.377 nan 8.310 nan 0.000 0.458 240 V N 5.152 124.955 119.914 -0.185 0.000 2.532 240 V HA 0.690 4.814 4.120 0.007 0.000 0.295 240 V C -0.912 174.914 176.094 -0.446 0.000 1.041 240 V CA -0.438 61.770 62.300 -0.153 0.000 0.926 240 V CB 1.085 32.825 31.823 -0.140 0.000 0.992 240 V HN 0.802 nan 8.190 nan 0.000 0.457 241 F N 3.477 123.392 119.950 -0.059 0.000 2.617 241 F HA 0.511 5.042 4.527 0.007 0.000 0.325 241 F C -0.189 175.402 175.800 -0.349 0.000 1.179 241 F CA -0.366 57.496 58.000 -0.229 0.000 0.965 241 F CB 1.462 40.297 39.000 -0.276 0.000 1.232 241 F HN 0.231 nan 8.300 nan 0.000 0.461 242 L N 3.459 124.564 121.223 -0.196 0.000 2.375 242 L HA 0.502 4.846 4.340 0.007 0.000 0.271 242 L C -1.066 175.590 176.870 -0.358 0.000 1.107 242 L CA -0.388 54.386 54.840 -0.109 0.000 0.806 242 L CB 1.066 43.137 42.059 0.020 0.000 1.146 242 L HN 0.459 nan 8.230 nan 0.000 0.447 243 F N 2.684 122.731 119.950 0.162 0.000 2.556 243 F HA 0.500 5.031 4.527 0.007 0.000 0.314 243 F C -2.041 173.772 175.800 0.022 0.000 1.106 243 F CA -1.952 56.100 58.000 0.087 0.000 0.911 243 F CB 1.704 40.734 39.000 0.050 0.000 1.190 243 F HN 0.266 nan 8.300 nan 0.000 0.448 244 P HA 0.303 nan 4.420 nan 0.000 0.278 244 P C -2.776 174.341 177.300 -0.304 0.000 1.258 244 P CA -1.672 61.353 63.100 -0.125 0.000 0.811 244 P CB 0.834 32.536 31.700 0.003 0.000 1.063 245 P HA 0.133 nan 4.420 nan 0.000 0.274 245 P C -0.386 176.664 177.300 -0.416 0.000 1.246 245 P CA -0.180 62.588 63.100 -0.553 0.000 0.795 245 P CB 0.475 31.709 31.700 -0.778 0.000 1.006 246 K N 2.043 122.263 120.400 -0.300 0.000 2.368 246 K HA 0.106 4.431 4.320 0.007 0.000 0.282 246 K C -1.792 174.670 176.600 -0.230 0.000 1.035 246 K CA -1.361 54.798 56.287 -0.213 0.000 0.973 246 K CB -0.355 32.048 32.500 -0.162 0.000 0.957 246 K HN 0.250 nan 8.250 nan 0.000 0.474 247 P HA -0.258 nan 4.420 nan 0.000 0.217 247 P C 1.285 178.495 177.300 -0.149 0.000 1.162 247 P CA 1.598 64.600 63.100 -0.163 0.000 0.901 247 P CB 0.204 31.832 31.700 -0.120 0.000 0.793 248 K N -0.571 119.763 120.400 -0.110 0.000 2.160 248 K HA -0.205 4.119 4.320 0.007 0.000 0.206 248 K C 1.481 178.037 176.600 -0.073 0.000 1.047 248 K CA 1.765 58.008 56.287 -0.073 0.000 0.930 248 K CB -0.439 32.034 32.500 -0.044 0.000 0.720 248 K HN 0.066 nan 8.250 nan 0.000 0.450 249 D N -0.331 119.995 120.400 -0.123 0.000 2.178 249 D HA -0.117 4.528 4.640 0.007 0.000 0.202 249 D C 1.811 178.024 176.300 -0.145 0.000 0.974 249 D CA 1.775 55.694 54.000 -0.135 0.000 0.841 249 D CB -0.141 40.532 40.800 -0.212 0.000 0.953 249 D HN 0.470 nan 8.370 nan 0.000 0.478 250 T N -1.756 112.687 114.554 -0.185 0.000 3.081 250 T HA 0.090 4.444 4.350 0.007 0.000 0.255 250 T C 2.039 176.803 174.700 0.107 0.000 1.113 250 T CA 0.111 62.135 62.100 -0.127 0.000 1.082 250 T CB -0.207 68.548 68.868 -0.188 0.000 0.939 250 T HN 0.088 nan 8.240 nan 0.000 0.506 251 L N -0.431 120.803 121.223 0.019 0.000 2.509 251 L HA 0.447 4.791 4.340 0.007 0.000 0.222 251 L C 0.740 177.747 176.870 0.228 0.000 1.123 251 L CA 0.325 55.164 54.840 -0.001 0.000 0.856 251 L CB -0.207 41.753 42.059 -0.166 0.000 0.985 251 L HN 0.259 nan 8.230 nan 0.000 0.456 252 M N 0.241 119.948 119.600 0.179 0.000 2.204 252 M HA 0.252 4.736 4.480 0.007 0.000 0.293 252 M C 0.967 177.303 176.300 0.060 0.000 0.994 252 M CA -0.321 55.037 55.300 0.095 0.000 0.925 252 M CB 2.549 35.174 32.600 0.043 0.000 1.577 252 M HN -0.001 nan 8.290 nan 0.000 0.439 253 I N -1.184 119.294 120.570 -0.152 0.000 2.567 253 I HA -0.146 4.028 4.170 0.007 0.000 0.257 253 I C 1.615 177.689 176.117 -0.072 0.000 1.184 253 I CA 1.256 62.341 61.300 -0.359 0.000 1.451 253 I CB -0.456 37.342 38.000 -0.337 0.000 1.089 253 I HN 0.629 nan 8.210 nan 0.000 0.441 254 S N 1.691 117.375 115.700 -0.027 0.000 2.383 254 S HA -0.115 4.359 4.470 0.007 0.000 0.229 254 S C 1.031 175.648 174.600 0.029 0.000 1.030 254 S CA 1.150 59.345 58.200 -0.008 0.000 1.002 254 S CB -0.530 62.657 63.200 -0.021 0.000 0.829 254 S HN 0.631 nan 8.310 nan 0.000 0.467 255 R N 1.475 122.021 120.500 0.078 0.000 2.674 255 R HA 0.534 4.878 4.340 0.007 0.000 0.266 255 R C -0.831 175.534 176.300 0.108 0.000 1.016 255 R CA -0.648 55.487 56.100 0.059 0.000 1.062 255 R CB 0.271 30.578 30.300 0.012 0.000 1.142 255 R HN 0.072 nan 8.270 nan 0.000 0.517 256 T N -0.526 114.021 114.554 -0.012 0.000 2.788 256 T HA 0.368 4.722 4.350 0.007 0.000 0.296 256 T C -2.472 172.101 174.700 -0.213 0.000 1.009 256 T CA -2.352 59.697 62.100 -0.085 0.000 0.949 256 T CB 1.374 70.208 68.868 -0.056 0.000 0.946 256 T HN 0.306 nan 8.240 nan 0.000 0.453 257 P HA 0.330 nan 4.420 nan 0.000 0.272 257 P C -0.489 176.602 177.300 -0.348 0.000 1.230 257 P CA -0.320 62.531 63.100 -0.415 0.000 0.788 257 P CB 0.399 31.757 31.700 -0.569 0.000 0.949 258 E N -0.879 119.101 120.200 -0.367 0.000 2.388 258 E HA 0.376 4.731 4.350 0.007 0.000 0.289 258 E C -1.619 174.792 176.600 -0.315 0.000 0.944 258 E CA -0.969 55.239 56.400 -0.319 0.000 0.792 258 E CB 0.815 30.368 29.700 -0.246 0.000 1.239 258 E HN -0.089 nan 8.360 nan 0.000 0.412 259 V N 2.470 122.200 119.914 -0.306 0.000 2.389 259 V HA 0.252 4.376 4.120 0.007 0.000 0.264 259 V C 0.283 176.381 176.094 0.006 0.000 1.049 259 V CA -0.038 62.185 62.300 -0.129 0.000 0.932 259 V CB 0.941 32.770 31.823 0.009 0.000 1.011 259 V HN 0.792 nan 8.190 nan 0.000 0.475 260 T N 5.182 119.826 114.554 0.150 0.000 2.753 260 T HA 0.192 4.546 4.350 0.007 0.000 0.297 260 T C -0.246 174.736 174.700 0.471 0.000 0.981 260 T CA -0.385 61.858 62.100 0.238 0.000 0.956 260 T CB 0.280 69.218 68.868 0.117 0.000 0.936 260 T HN 0.762 nan 8.240 nan 0.000 0.463 261 c N 7.084 125.992 118.600 0.514 0.000 2.349 261 c HA 0.656 5.230 4.570 0.007 0.000 0.348 261 c C -0.083 174.246 174.090 0.398 0.000 1.223 261 c CA -0.452 56.139 56.329 0.436 0.000 1.746 261 c CB -1.618 41.114 42.510 0.369 0.000 2.360 261 c HN 0.766 nan 8.230 nan 0.000 0.533 262 V N 7.577 127.758 119.914 0.445 0.000 2.417 262 V HA 0.447 4.571 4.120 0.007 0.000 0.291 262 V C -0.109 176.212 176.094 0.378 0.000 1.024 262 V CA -0.384 62.174 62.300 0.430 0.000 0.861 262 V CB 1.576 33.722 31.823 0.538 0.000 0.985 262 V HN 0.649 nan 8.190 nan 0.000 0.436 263 V N 6.090 126.194 119.914 0.316 0.000 2.384 263 V HA 0.541 4.665 4.120 0.007 0.000 0.287 263 V C 0.096 176.282 176.094 0.153 0.000 1.020 263 V CA -0.517 61.912 62.300 0.215 0.000 0.850 263 V CB 1.667 33.572 31.823 0.137 0.000 0.987 263 V HN 0.754 nan 8.190 nan 0.000 0.436 264 V N 0.916 120.910 119.914 0.133 0.000 3.193 264 V HA 0.699 4.823 4.120 0.007 0.000 0.320 264 V C 0.055 176.160 176.094 0.017 0.000 1.112 264 V CA -0.879 61.429 62.300 0.013 0.000 1.026 264 V CB 1.384 33.188 31.823 -0.032 0.000 1.128 264 V HN 0.803 nan 8.190 nan 0.000 0.452 265 D N -0.386 119.989 120.400 -0.041 0.000 2.697 265 D HA -0.128 4.516 4.640 0.007 0.000 0.235 265 D C -0.238 176.104 176.300 0.071 0.000 1.167 265 D CA 0.892 54.895 54.000 0.005 0.000 0.656 265 D CB -1.461 39.342 40.800 0.004 0.000 1.025 265 D HN 0.663 nan 8.370 nan 0.000 0.419 266 V N 0.225 120.242 119.914 0.170 0.000 2.465 266 V HA 0.363 4.487 4.120 0.007 0.000 0.279 266 V C 1.018 177.343 176.094 0.385 0.000 1.045 266 V CA -0.634 61.823 62.300 0.262 0.000 0.938 266 V CB 1.898 33.879 31.823 0.262 0.000 0.986 266 V HN 0.335 nan 8.190 nan 0.000 0.467 267 S N 2.648 118.499 115.700 0.252 0.000 2.593 267 S HA 0.162 4.636 4.470 0.007 0.000 0.269 267 S C 1.184 175.967 174.600 0.304 0.000 1.334 267 S CA -0.022 58.275 58.200 0.162 0.000 1.015 267 S CB 0.317 63.559 63.200 0.071 0.000 0.912 267 S HN 0.812 nan 8.310 nan 0.000 0.541 268 H N 1.190 120.267 119.070 0.011 0.000 2.321 268 H HA -0.050 4.510 4.556 0.007 0.000 0.300 268 H C 1.787 177.180 175.328 0.108 0.000 1.087 268 H CA 1.508 57.551 56.048 -0.008 0.000 1.319 268 H CB 0.092 29.820 29.762 -0.057 0.000 1.379 268 H HN 0.743 nan 8.280 nan 0.000 0.501 269 E N 0.882 121.205 120.200 0.206 0.000 2.511 269 E HA -0.093 4.262 4.350 0.007 0.000 0.196 269 E C -0.413 176.260 176.600 0.120 0.000 1.066 269 E CA 0.363 56.843 56.400 0.134 0.000 0.871 269 E CB 0.277 30.026 29.700 0.081 0.000 0.863 269 E HN 0.527 nan 8.360 nan 0.000 0.520 270 D N 0.030 120.525 120.400 0.160 0.000 2.945 270 D HA 0.151 4.795 4.640 0.007 0.000 0.366 270 D C -2.347 174.026 176.300 0.122 0.000 1.352 270 D CA -1.152 52.915 54.000 0.112 0.000 0.810 270 D CB 1.295 42.139 40.800 0.073 0.000 1.170 270 D HN 0.141 nan 8.370 nan 0.000 0.461 271 P HA 0.088 nan 4.420 nan 0.000 0.331 271 P C -0.570 176.667 177.300 -0.105 0.000 1.426 271 P CA -0.178 62.901 63.100 -0.035 0.000 0.880 271 P CB 0.299 32.041 31.700 0.070 0.000 2.175 272 Q N -2.077 117.650 119.800 -0.121 0.000 2.443 272 Q HA -0.109 4.235 4.340 0.007 0.000 0.362 272 Q C -1.166 174.762 176.000 -0.120 0.000 1.423 272 Q CA -0.187 55.565 55.803 -0.085 0.000 1.037 272 Q CB -2.154 26.561 28.738 -0.038 0.000 1.208 272 Q HN 0.063 nan 8.270 nan 0.000 0.334 273 V N 1.794 121.612 119.914 -0.160 0.000 2.407 273 V HA 0.354 4.478 4.120 0.007 0.000 0.278 273 V C 0.410 176.393 176.094 -0.185 0.000 1.037 273 V CA -0.213 61.960 62.300 -0.211 0.000 0.900 273 V CB 1.633 33.312 31.823 -0.241 0.000 0.983 273 V HN 0.333 nan 8.190 nan 0.000 0.459 274 K N 3.675 123.918 120.400 -0.262 0.000 2.166 274 K HA 0.731 5.055 4.320 0.007 0.000 0.245 274 K C -1.557 174.813 176.600 -0.383 0.000 0.967 274 K CA -0.491 55.695 56.287 -0.168 0.000 0.863 274 K CB 1.570 34.015 32.500 -0.092 0.000 1.107 274 K HN 0.438 nan 8.250 nan 0.000 0.436 275 F N 0.196 120.161 119.950 0.025 0.000 2.650 275 F HA 0.484 5.015 4.527 0.007 0.000 0.320 275 F C -0.329 175.486 175.800 0.025 0.000 1.091 275 F CA -0.857 57.154 58.000 0.017 0.000 0.962 275 F CB 2.399 41.469 39.000 0.118 0.000 1.363 275 F HN 0.446 nan 8.300 nan 0.000 0.482 276 N N 0.980 119.804 118.700 0.208 0.000 2.777 276 N HA 0.092 4.837 4.740 0.007 0.000 0.260 276 N C -2.283 173.262 175.510 0.057 0.000 1.113 276 N CA -0.445 52.684 53.050 0.132 0.000 0.996 276 N CB 1.640 40.241 38.487 0.192 0.000 1.584 276 N HN 0.471 nan 8.380 nan 0.000 0.573 277 W N 2.114 123.412 121.300 -0.003 0.000 2.520 277 W HA 0.507 5.171 4.660 0.007 0.000 0.323 277 W C -0.544 175.899 176.519 -0.127 0.000 1.062 277 W CA -0.359 57.041 57.345 0.093 0.000 1.215 277 W CB 0.856 30.369 29.460 0.088 0.000 1.340 277 W HN 0.330 nan 8.180 nan 0.000 0.516 278 Y N 2.209 122.642 120.300 0.222 0.000 2.338 278 Y HA 0.459 5.013 4.550 0.007 0.000 0.333 278 Y C -0.097 175.823 175.900 0.033 0.000 0.968 278 Y CA -2.087 56.075 58.100 0.102 0.000 1.123 278 Y CB 1.169 39.650 38.460 0.036 0.000 1.165 278 Y HN 0.220 nan 8.280 nan 0.000 0.452 279 V N -0.396 119.558 119.914 0.066 0.000 2.277 279 V HA 0.546 4.671 4.120 0.007 0.000 0.269 279 V C -0.679 175.362 176.094 -0.089 0.000 1.036 279 V CA -1.066 61.130 62.300 -0.174 0.000 0.821 279 V CB 0.734 32.378 31.823 -0.298 0.000 1.052 279 V HN 0.838 nan 8.190 nan 0.000 0.462 280 D N 3.889 124.250 120.400 -0.066 0.000 2.775 280 D HA -0.046 4.598 4.640 0.007 0.000 0.235 280 D C 1.302 177.615 176.300 0.022 0.000 1.120 280 D CA 2.294 56.279 54.000 -0.025 0.000 0.708 280 D CB -1.245 39.531 40.800 -0.040 0.000 1.084 280 D HN 1.662 nan 8.370 nan 0.000 0.434 281 G N -2.058 106.783 108.800 0.068 0.000 3.757 281 G HA2 -0.303 3.661 3.960 0.007 0.000 0.215 281 G HA3 -0.303 3.661 3.960 0.007 0.000 0.215 281 G C 0.685 175.691 174.900 0.177 0.000 1.411 281 G CA 0.904 46.069 45.100 0.109 0.000 0.896 281 G HN 1.499 nan 8.290 nan 0.000 0.581 282 V N -0.656 119.319 119.914 0.102 0.000 3.549 282 V HA 0.389 4.513 4.120 0.007 0.000 0.300 282 V C 0.686 176.819 176.094 0.066 0.000 1.154 282 V CA 1.439 63.788 62.300 0.082 0.000 1.268 282 V CB -0.024 31.824 31.823 0.042 0.000 1.054 282 V HN 1.562 nan 8.190 nan 0.000 0.501 283 Q N 0.139 119.956 119.800 0.029 0.000 2.541 283 Q HA -0.111 4.233 4.340 0.007 0.000 0.257 283 Q C 0.020 175.821 176.000 -0.333 0.000 1.359 283 Q CA 0.684 56.457 55.803 -0.049 0.000 0.725 283 Q CB -0.692 28.021 28.738 -0.043 0.000 0.833 283 Q HN 0.825 nan 8.270 nan 0.000 0.310 284 V N 0.926 120.709 119.914 -0.219 0.000 3.484 284 V HA 0.053 4.177 4.120 0.007 0.000 0.252 284 V C 0.176 176.024 176.094 -0.410 0.000 1.282 284 V CA 0.887 62.879 62.300 -0.513 0.000 1.104 284 V CB 0.300 31.983 31.823 -0.234 0.000 0.868 284 V HN 0.627 nan 8.190 nan 0.000 0.457 285 H N 1.403 120.394 119.070 -0.133 0.000 2.481 285 H HA 0.391 4.951 4.556 0.007 0.000 0.339 285 H C 0.408 175.710 175.328 -0.042 0.000 1.131 285 H CA -1.214 54.800 56.048 -0.057 0.000 1.301 285 H CB -0.013 29.733 29.762 -0.027 0.000 1.476 285 H HN 0.363 nan 8.280 nan 0.000 0.529 286 N N 0.660 119.427 118.700 0.111 0.000 2.047 286 N HA -0.054 4.690 4.740 0.007 0.000 0.292 286 N C 0.036 175.586 175.510 0.067 0.000 1.356 286 N CA 0.475 53.581 53.050 0.092 0.000 0.836 286 N CB 0.236 38.775 38.487 0.085 0.000 1.113 286 N HN 0.732 nan 8.380 nan 0.000 0.495 287 A N 3.107 125.963 122.820 0.060 0.000 3.176 287 A HA 0.271 4.595 4.320 0.007 0.000 0.182 287 A C 0.810 178.391 177.584 -0.005 0.000 2.036 287 A CA -0.199 51.853 52.037 0.025 0.000 0.938 287 A CB 0.121 19.138 19.000 0.029 0.000 1.909 287 A HN 0.743 nan 8.150 nan 0.000 0.760 288 K N 1.273 121.647 120.400 -0.044 0.000 2.997 288 K HA 0.251 4.575 4.320 0.007 0.000 0.249 288 K C -0.776 175.745 176.600 -0.132 0.000 1.284 288 K CA -0.002 56.245 56.287 -0.067 0.000 1.245 288 K CB -0.695 31.770 32.500 -0.058 0.000 1.670 288 K HN 0.399 nan 8.250 nan 0.000 0.385 289 T N 0.758 115.238 114.554 -0.123 0.000 2.880 289 T HA 0.411 4.765 4.350 0.007 0.000 0.279 289 T C -0.608 174.026 174.700 -0.110 0.000 0.990 289 T CA -0.740 61.247 62.100 -0.189 0.000 0.938 289 T CB 1.209 69.996 68.868 -0.134 0.000 1.206 289 T HN 0.422 nan 8.240 nan 0.000 0.573 290 K N 1.864 122.194 120.400 -0.117 0.000 2.335 290 K HA 0.206 4.530 4.320 0.007 0.000 0.365 290 K C -3.343 173.211 176.600 -0.077 0.000 1.490 290 K CA -0.907 55.337 56.287 -0.070 0.000 1.129 290 K CB 1.340 33.797 32.500 -0.072 0.000 1.406 290 K HN 0.372 nan 8.250 nan 0.000 0.487 291 P HA 0.606 nan 4.420 nan 0.000 0.308 291 P C -1.784 175.539 177.300 0.038 0.000 1.416 291 P CA -0.644 62.434 63.100 -0.037 0.000 1.059 291 P CB 1.802 33.436 31.700 -0.109 0.000 1.289 292 R N 0.494 121.023 120.500 0.050 0.000 3.062 292 R HA 0.590 4.935 4.340 0.007 0.000 0.279 292 R C -1.712 174.635 176.300 0.078 0.000 1.003 292 R CA -0.922 55.219 56.100 0.069 0.000 0.872 292 R CB 0.922 31.251 30.300 0.049 0.000 1.280 292 R HN 0.525 nan 8.270 nan 0.000 0.516 293 E N 0.718 120.975 120.200 0.095 0.000 7.576 293 E HA -0.153 4.201 4.350 0.007 0.000 0.451 293 E C -1.519 175.184 176.600 0.171 0.000 0.533 293 E CA 0.377 56.842 56.400 0.109 0.000 1.249 293 E CB 0.117 29.864 29.700 0.078 0.000 0.953 293 E HN 0.838 nan 8.360 nan 0.000 0.262 294 Q N 1.272 121.194 119.800 0.204 0.000 2.962 294 Q HA 0.589 4.933 4.340 0.007 0.000 0.371 294 Q C -1.327 174.824 176.000 0.250 0.000 0.809 294 Q CA -0.141 55.854 55.803 0.320 0.000 0.839 294 Q CB 0.388 29.441 28.738 0.525 0.000 2.192 294 Q HN 0.594 nan 8.270 nan 0.000 0.337 295 Q N -0.895 119.059 119.800 0.257 0.000 3.166 295 Q HA -0.180 4.164 4.340 0.007 0.000 0.045 295 Q C -2.052 174.040 176.000 0.152 0.000 1.672 295 Q CA 0.509 56.388 55.803 0.126 0.000 0.274 295 Q CB -0.839 27.921 28.738 0.038 0.000 0.584 295 Q HN 0.620 nan 8.270 nan 0.000 0.322 296 Y N 2.004 122.320 120.300 0.028 0.000 2.966 296 Y HA 0.362 4.916 4.550 0.007 0.000 0.235 296 Y C 1.291 177.205 175.900 0.022 0.000 2.373 296 Y CA 0.351 58.471 58.100 0.034 0.000 0.920 296 Y CB -0.120 38.371 38.460 0.052 0.000 1.791 296 Y HN 0.759 nan 8.280 nan 0.000 0.441 297 N N -0.172 118.709 118.700 0.301 0.000 2.373 297 N HA 0.082 4.827 4.740 0.007 0.000 0.181 297 N C 0.204 175.775 175.510 0.101 0.000 1.082 297 N CA 1.053 54.195 53.050 0.153 0.000 0.885 297 N CB 0.598 39.179 38.487 0.156 0.000 0.977 297 N HN 0.414 nan 8.380 nan 0.000 0.462 298 S N -4.143 111.627 115.700 0.116 0.000 4.610 298 S HA -0.063 4.411 4.470 0.007 0.000 0.048 298 S C 0.166 174.775 174.600 0.014 0.000 0.857 298 S CA 0.092 58.327 58.200 0.059 0.000 0.975 298 S CB -1.844 61.348 63.200 -0.014 0.000 0.441 298 S HN 0.504 nan 8.310 nan 0.000 0.797 299 T N -1.022 113.577 114.554 0.074 0.000 2.708 299 T HA 0.841 5.195 4.350 0.007 0.000 0.256 299 T C -0.030 174.707 174.700 0.062 0.000 0.946 299 T CA -0.557 61.562 62.100 0.032 0.000 1.039 299 T CB 0.642 69.515 68.868 0.008 0.000 1.557 299 T HN 0.137 nan 8.240 nan 0.000 0.576 300 Y N 0.273 120.636 120.300 0.105 0.000 3.263 300 Y HA 0.769 5.323 4.550 0.007 0.000 0.347 300 Y C 0.740 176.676 175.900 0.060 0.000 1.338 300 Y CA -0.935 57.245 58.100 0.132 0.000 0.884 300 Y CB 0.545 39.069 38.460 0.105 0.000 1.199 300 Y HN 0.857 nan 8.280 nan 0.000 0.852 301 R N 0.093 120.790 120.500 0.329 0.000 2.432 301 R HA 0.075 4.419 4.340 0.007 0.000 0.246 301 R C -2.690 173.756 176.300 0.242 0.000 0.701 301 R CA -0.115 56.100 56.100 0.192 0.000 0.802 301 R CB -1.097 29.279 30.300 0.127 0.000 1.528 301 R HN 0.301 nan 8.270 nan 0.000 0.334 302 V N 4.578 124.616 119.914 0.206 0.000 2.276 302 V HA 0.180 4.304 4.120 0.007 0.000 0.249 302 V C 0.654 176.980 176.094 0.386 0.000 1.160 302 V CA -0.340 62.113 62.300 0.254 0.000 1.042 302 V CB 1.139 33.083 31.823 0.202 0.000 1.224 302 V HN 0.314 nan 8.190 nan 0.000 0.496 303 V N 4.404 124.469 119.914 0.252 0.000 2.439 303 V HA 0.190 4.314 4.120 0.007 0.000 0.271 303 V C 0.760 176.857 176.094 0.004 0.000 1.040 303 V CA 0.464 62.873 62.300 0.183 0.000 1.002 303 V CB 1.307 33.217 31.823 0.146 0.000 1.000 303 V HN 0.811 nan 8.190 nan 0.000 0.477 304 S N 4.613 120.174 115.700 -0.230 0.000 2.654 304 S HA 0.752 5.227 4.470 0.007 0.000 0.283 304 S C -0.680 173.850 174.600 -0.116 0.000 1.180 304 S CA -0.495 57.441 58.200 -0.439 0.000 1.021 304 S CB 1.624 64.065 63.200 -1.265 0.000 1.018 304 S HN 0.471 nan 8.310 nan 0.000 0.532 305 V N 3.699 123.500 119.914 -0.188 0.000 2.733 305 V HA 0.566 4.690 4.120 0.007 0.000 0.306 305 V C -1.130 174.693 176.094 -0.452 0.000 1.084 305 V CA -0.750 61.404 62.300 -0.243 0.000 0.905 305 V CB 1.731 33.455 31.823 -0.165 0.000 1.010 305 V HN 0.832 nan 8.190 nan 0.000 0.424 306 L N 4.151 124.989 121.223 -0.642 0.000 2.341 306 L HA 0.718 5.062 4.340 0.007 0.000 0.278 306 L C 0.216 176.849 176.870 -0.395 0.000 1.005 306 L CA 0.410 54.831 54.840 -0.699 0.000 0.818 306 L CB 2.253 43.570 42.059 -1.237 0.000 1.259 306 L HN 0.676 nan 8.230 nan 0.000 0.418 307 T N 4.195 118.588 114.554 -0.267 0.000 2.814 307 T HA 0.452 4.806 4.350 0.007 0.000 0.297 307 T C -0.145 174.482 174.700 -0.122 0.000 0.956 307 T CA -0.145 61.849 62.100 -0.177 0.000 1.123 307 T CB 0.586 69.386 68.868 -0.115 0.000 0.902 307 T HN 0.406 nan 8.240 nan 0.000 0.528 308 V N 4.581 124.404 119.914 -0.153 0.000 2.612 308 V HA 0.414 4.538 4.120 0.007 0.000 0.301 308 V C -0.081 175.985 176.094 -0.048 0.000 1.046 308 V CA -0.959 61.290 62.300 -0.086 0.000 0.946 308 V CB 1.716 33.392 31.823 -0.246 0.000 1.003 308 V HN 0.634 nan 8.190 nan 0.000 0.459 309 L N 3.752 125.038 121.223 0.106 0.000 2.255 309 L HA 0.402 4.746 4.340 0.007 0.000 0.289 309 L C 1.169 178.172 176.870 0.222 0.000 1.046 309 L CA 0.049 55.000 54.840 0.185 0.000 0.816 309 L CB 0.610 42.784 42.059 0.192 0.000 1.197 309 L HN 0.665 nan 8.230 nan 0.000 0.427 310 H N 0.706 119.833 119.070 0.094 0.000 2.337 310 H HA -0.297 4.263 4.556 0.007 0.000 0.288 310 H C 1.565 176.997 175.328 0.173 0.000 1.117 310 H CA 2.231 58.350 56.048 0.118 0.000 1.205 310 H CB -0.223 29.590 29.762 0.084 0.000 1.353 310 H HN 0.611 nan 8.280 nan 0.000 0.480 311 Q N 0.248 120.220 119.800 0.288 0.000 2.020 311 Q HA -0.108 4.236 4.340 0.007 0.000 0.202 311 Q C 2.161 178.279 176.000 0.196 0.000 0.982 311 Q CA 1.504 57.428 55.803 0.202 0.000 0.838 311 Q CB -0.348 28.477 28.738 0.145 0.000 0.899 311 Q HN 0.449 nan 8.270 nan 0.000 0.423 312 N N 0.072 118.904 118.700 0.220 0.000 2.021 312 N HA -0.211 4.533 4.740 0.007 0.000 0.198 312 N C 1.047 176.732 175.510 0.291 0.000 1.041 312 N CA 1.507 54.704 53.050 0.245 0.000 0.862 312 N CB -0.497 38.180 38.487 0.316 0.000 1.048 312 N HN 0.426 nan 8.380 nan 0.000 0.427 313 W N 1.540 122.941 121.300 0.168 0.000 2.354 313 W HA -0.105 4.559 4.660 0.007 0.000 0.315 313 W C 1.561 178.125 176.519 0.074 0.000 1.206 313 W CA 1.014 58.414 57.345 0.091 0.000 1.290 313 W CB -0.666 28.740 29.460 -0.091 0.000 1.152 313 W HN 0.086 nan 8.180 nan 0.000 0.489 314 L N 0.711 122.040 121.223 0.177 0.000 2.127 314 L HA -0.252 4.092 4.340 0.007 0.000 0.211 314 L C 1.938 178.800 176.870 -0.013 0.000 1.089 314 L CA 1.623 56.508 54.840 0.075 0.000 0.757 314 L CB -0.964 41.195 42.059 0.166 0.000 0.899 314 L HN -0.129 nan 8.230 nan 0.000 0.434 315 D N -0.164 120.247 120.400 0.019 0.000 2.363 315 D HA 0.015 4.659 4.640 0.007 0.000 0.220 315 D C 1.549 177.822 176.300 -0.045 0.000 0.994 315 D CA 1.107 55.113 54.000 0.010 0.000 0.890 315 D CB 0.365 41.191 40.800 0.043 0.000 0.906 315 D HN 0.430 nan 8.370 nan 0.000 0.530 316 G N 1.282 110.001 108.800 -0.135 0.000 2.130 316 G HA2 -0.265 3.699 3.960 0.007 0.000 0.216 316 G HA3 -0.265 3.699 3.960 0.007 0.000 0.216 316 G C 0.199 175.041 174.900 -0.097 0.000 0.999 316 G CA -0.362 44.625 45.100 -0.188 0.000 0.686 316 G HN 0.235 nan 8.290 nan 0.000 0.515 317 K N 0.332 120.732 120.400 -0.000 0.000 2.436 317 K HA 0.228 4.552 4.320 0.007 0.000 0.275 317 K C 0.456 177.085 176.600 0.049 0.000 0.999 317 K CA 0.063 56.357 56.287 0.012 0.000 0.980 317 K CB 0.750 33.245 32.500 -0.008 0.000 0.919 317 K HN 0.433 nan 8.250 nan 0.000 0.484 318 E N 2.827 123.009 120.200 -0.031 0.000 2.130 318 E HA 0.068 4.423 4.350 0.007 0.000 0.284 318 E C -1.317 175.288 176.600 0.007 0.000 1.018 318 E CA -0.476 55.954 56.400 0.051 0.000 0.817 318 E CB 0.428 30.140 29.700 0.019 0.000 1.078 318 E HN 0.262 nan 8.360 nan 0.000 0.396 319 Y N 3.745 124.155 120.300 0.184 0.000 2.341 319 Y HA 0.236 4.790 4.550 0.007 0.000 0.340 319 Y C 0.275 176.329 175.900 0.258 0.000 0.997 319 Y CA -0.550 57.731 58.100 0.302 0.000 1.149 319 Y CB 1.087 39.800 38.460 0.422 0.000 1.171 319 Y HN 0.345 nan 8.280 nan 0.000 0.494 320 K N 3.875 124.462 120.400 0.313 0.000 2.425 320 K HA 0.463 4.787 4.320 0.007 0.000 0.259 320 K C -1.301 175.294 176.600 -0.008 0.000 0.978 320 K CA -0.513 55.849 56.287 0.126 0.000 0.883 320 K CB 0.764 33.278 32.500 0.024 0.000 1.110 320 K HN 0.810 nan 8.250 nan 0.000 0.436 321 c N 5.009 123.437 118.600 -0.288 0.000 2.325 321 c HA 0.378 4.953 4.570 0.007 0.000 0.347 321 c C -0.280 173.623 174.090 -0.312 0.000 1.263 321 c CA -0.453 55.464 56.329 -0.687 0.000 1.806 321 c CB -0.585 41.441 42.510 -0.806 0.000 2.405 321 c HN 0.867 nan 8.230 nan 0.000 0.537 322 K N 5.523 125.800 120.400 -0.205 0.000 2.478 322 K HA 0.471 4.795 4.320 0.007 0.000 0.236 322 K C -0.514 176.012 176.600 -0.124 0.000 1.021 322 K CA -0.357 55.856 56.287 -0.122 0.000 1.010 322 K CB 0.988 33.471 32.500 -0.028 0.000 1.331 322 K HN 0.670 nan 8.250 nan 0.000 0.470 323 V N 1.488 121.286 119.914 -0.192 0.000 3.003 323 V HA 0.250 4.374 4.120 0.007 0.000 0.305 323 V C 0.095 176.049 176.094 -0.233 0.000 1.078 323 V CA -0.277 61.836 62.300 -0.312 0.000 1.083 323 V CB 1.658 33.283 31.823 -0.329 0.000 1.039 323 V HN 0.647 nan 8.190 nan 0.000 0.481 324 S N 3.031 118.573 115.700 -0.262 0.000 2.720 324 S HA 0.433 4.907 4.470 0.007 0.000 0.278 324 S C -0.664 173.835 174.600 -0.168 0.000 1.172 324 S CA -0.751 57.345 58.200 -0.172 0.000 1.019 324 S CB 0.990 64.115 63.200 -0.125 0.000 1.049 324 S HN 0.865 nan 8.310 nan 0.000 0.483 325 N N 1.386 120.009 118.700 -0.128 0.000 2.242 325 N HA 0.325 5.069 4.740 0.007 0.000 0.292 325 N C 0.537 176.007 175.510 -0.067 0.000 1.125 325 N CA -0.695 52.294 53.050 -0.103 0.000 0.783 325 N CB 1.280 39.705 38.487 -0.104 0.000 1.558 325 N HN 0.328 nan 8.380 nan 0.000 0.472 326 K N 0.981 121.352 120.400 -0.049 0.000 2.002 326 K HA -0.040 4.284 4.320 0.007 0.000 0.209 326 K C 1.366 177.951 176.600 -0.025 0.000 1.048 326 K CA 1.488 57.757 56.287 -0.031 0.000 0.930 326 K CB -0.149 32.340 32.500 -0.017 0.000 0.714 326 K HN 0.521 nan 8.250 nan 0.000 0.438 327 A N 1.408 124.218 122.820 -0.017 0.000 2.236 327 A HA 0.045 4.369 4.320 0.007 0.000 0.214 327 A C 0.163 177.734 177.584 -0.022 0.000 1.287 327 A CA 0.216 52.246 52.037 -0.011 0.000 0.909 327 A CB -0.482 18.521 19.000 0.005 0.000 0.839 327 A HN 0.176 nan 8.150 nan 0.000 0.486 328 L N -1.093 120.109 121.223 -0.036 0.000 2.356 328 L HA 0.557 4.901 4.340 0.007 0.000 0.277 328 L C -1.915 174.929 176.870 -0.045 0.000 0.996 328 L CA -1.857 52.956 54.840 -0.046 0.000 0.822 328 L CB 1.581 43.601 42.059 -0.064 0.000 1.256 328 L HN -0.038 nan 8.230 nan 0.000 0.413 329 P HA -0.068 nan 4.420 nan 0.000 0.216 329 P C -0.504 176.769 177.300 -0.044 0.000 1.157 329 P CA 1.848 64.925 63.100 -0.039 0.000 0.880 329 P CB 0.226 31.903 31.700 -0.038 0.000 0.791 330 A N -2.624 120.163 122.820 -0.055 0.000 2.567 330 A HA 0.607 4.931 4.320 0.007 0.000 0.289 330 A C -2.799 174.740 177.584 -0.075 0.000 1.177 330 A CA -1.354 50.647 52.037 -0.060 0.000 0.694 330 A CB 0.325 19.290 19.000 -0.058 0.000 1.292 330 A HN -0.181 nan 8.150 nan 0.000 0.425 331 P HA 0.339 nan 4.420 nan 0.000 0.279 331 P C -0.405 176.828 177.300 -0.112 0.000 1.318 331 P CA 0.314 63.355 63.100 -0.098 0.000 0.819 331 P CB 0.005 31.650 31.700 -0.092 0.000 0.927 332 I N 2.729 123.225 120.570 -0.122 0.000 3.060 332 I HA 0.109 4.283 4.170 0.007 0.000 0.285 332 I C 1.169 177.199 176.117 -0.146 0.000 1.190 332 I CA 0.441 61.662 61.300 -0.132 0.000 1.363 332 I CB 0.250 38.166 38.000 -0.141 0.000 1.396 332 I HN 0.352 nan 8.210 nan 0.000 0.607 333 E N 2.605 122.715 120.200 -0.150 0.000 2.430 333 E HA 0.531 4.886 4.350 0.007 0.000 0.279 333 E C -1.472 175.039 176.600 -0.149 0.000 1.003 333 E CA -1.051 55.255 56.400 -0.157 0.000 0.801 333 E CB 2.402 32.006 29.700 -0.160 0.000 1.313 333 E HN 0.276 nan 8.360 nan 0.000 0.459 334 K N 1.213 121.531 120.400 -0.137 0.000 2.570 334 K HA 0.339 4.663 4.320 0.007 0.000 0.256 334 K C -1.002 175.563 176.600 -0.059 0.000 0.939 334 K CA -0.459 55.763 56.287 -0.107 0.000 0.833 334 K CB 1.820 34.247 32.500 -0.122 0.000 1.318 334 K HN 0.816 nan 8.250 nan 0.000 0.433 335 T N -0.705 113.838 114.554 -0.017 0.000 2.883 335 T HA 0.893 5.247 4.350 0.007 0.000 0.284 335 T C -0.052 174.706 174.700 0.098 0.000 1.041 335 T CA -0.931 61.197 62.100 0.048 0.000 1.007 335 T CB 1.908 70.789 68.868 0.023 0.000 1.220 335 T HN 0.626 nan 8.240 nan 0.000 0.552 336 I N 0.369 121.037 120.570 0.163 0.000 2.639 336 I HA 0.435 4.609 4.170 0.007 0.000 0.293 336 I C -1.752 174.487 176.117 0.204 0.000 1.762 336 I CA -0.279 61.132 61.300 0.185 0.000 0.993 336 I CB 1.460 39.608 38.000 0.246 0.000 1.518 336 I HN 1.192 nan 8.210 nan 0.000 0.517 337 S N 4.803 120.531 115.700 0.047 0.000 2.685 337 S HA 0.582 5.056 4.470 0.007 0.000 0.282 337 S C -1.001 173.347 174.600 -0.420 0.000 1.159 337 S CA -1.094 56.970 58.200 -0.227 0.000 0.833 337 S CB 1.825 64.946 63.200 -0.131 0.000 1.151 337 S HN 0.833 nan 8.310 nan 0.000 0.485 338 K N 0.158 120.039 120.400 -0.864 0.000 2.219 338 K HA 0.633 4.957 4.320 0.007 0.000 0.258 338 K C 0.251 176.762 176.600 -0.147 0.000 1.008 338 K CA -0.353 55.647 56.287 -0.478 0.000 0.928 338 K CB 0.219 32.356 32.500 -0.606 0.000 0.983 338 K HN 0.836 nan 8.250 nan 0.000 0.484 339 A N 2.834 125.648 122.820 -0.010 0.000 2.567 339 A HA 0.022 4.346 4.320 0.007 0.000 0.240 339 A C -0.368 177.293 177.584 0.129 0.000 1.053 339 A CA 0.035 52.113 52.037 0.067 0.000 0.755 339 A CB -0.189 18.829 19.000 0.030 0.000 0.978 339 A HN 0.726 nan 8.150 nan 0.000 0.507 340 K N 1.371 121.870 120.400 0.164 0.000 2.126 340 K HA 0.622 4.946 4.320 0.007 0.000 0.257 340 K C 0.341 177.101 176.600 0.266 0.000 1.007 340 K CA 0.327 56.707 56.287 0.156 0.000 0.928 340 K CB 1.048 33.594 32.500 0.077 0.000 1.013 340 K HN 1.439 nan 8.250 nan 0.000 0.473 341 G N 0.939 109.843 108.800 0.173 0.000 2.453 341 G HA2 -0.094 3.870 3.960 0.007 0.000 0.665 341 G HA3 -0.094 3.870 3.960 0.007 0.000 0.665 341 G C -1.354 173.611 174.900 0.109 0.000 1.411 341 G CA -1.109 44.020 45.100 0.048 0.000 0.889 341 G HN 0.529 nan 8.290 nan 0.000 0.651 342 Q N 1.263 121.069 119.800 0.011 0.000 2.269 342 Q HA 0.391 4.736 4.340 0.007 0.000 0.300 342 Q C -1.981 174.127 176.000 0.179 0.000 1.070 342 Q CA 0.010 55.855 55.803 0.070 0.000 0.957 342 Q CB 0.404 29.154 28.738 0.020 0.000 1.131 342 Q HN 0.408 nan 8.270 nan 0.000 0.377 343 P HA 0.205 nan 4.420 nan 0.000 0.274 343 P C -1.249 176.230 177.300 0.298 0.000 1.231 343 P CA -0.085 63.226 63.100 0.352 0.000 0.790 343 P CB 0.809 32.677 31.700 0.281 0.000 0.951 344 R N 1.169 121.888 120.500 0.364 0.000 2.483 344 R HA 0.192 4.536 4.340 0.007 0.000 0.303 344 R C -0.186 176.221 176.300 0.179 0.000 0.987 344 R CA -0.747 55.496 56.100 0.237 0.000 0.881 344 R CB 1.630 32.052 30.300 0.203 0.000 1.177 344 R HN 0.532 nan 8.270 nan 0.000 0.451 345 E N 5.673 125.952 120.200 0.131 0.000 2.452 345 E HA 0.044 4.398 4.350 0.007 0.000 0.261 345 E C -1.950 174.643 176.600 -0.012 0.000 0.987 345 E CA -1.137 55.298 56.400 0.059 0.000 0.926 345 E CB 0.665 30.410 29.700 0.075 0.000 0.934 345 E HN 0.193 nan 8.360 nan 0.000 0.452 346 P HA 0.086 nan 4.420 nan 0.000 0.282 346 P C -1.263 175.969 177.300 -0.114 0.000 1.249 346 P CA -0.262 62.790 63.100 -0.080 0.000 0.806 346 P CB 0.952 32.491 31.700 -0.269 0.000 0.984 347 Q N 0.608 120.338 119.800 -0.117 0.000 2.271 347 Q HA 0.486 4.830 4.340 0.007 0.000 0.258 347 Q C -0.705 175.005 176.000 -0.484 0.000 0.936 347 Q CA -0.837 54.776 55.803 -0.317 0.000 0.909 347 Q CB 1.713 30.285 28.738 -0.277 0.000 1.253 347 Q HN 0.221 nan 8.270 nan 0.000 0.440 348 V N 3.267 122.808 119.914 -0.621 0.000 2.448 348 V HA 0.453 4.577 4.120 0.007 0.000 0.295 348 V C -1.213 174.509 176.094 -0.621 0.000 1.025 348 V CA -0.847 61.154 62.300 -0.498 0.000 0.859 348 V CB 0.464 32.087 31.823 -0.332 0.000 0.988 348 V HN 0.618 nan 8.190 nan 0.000 0.431 349 Y N 1.657 121.934 120.300 -0.039 0.000 2.442 349 Y HA 0.666 5.220 4.550 0.008 0.000 0.344 349 Y C 0.568 176.486 175.900 0.031 0.000 0.976 349 Y CA -1.020 57.080 58.100 -0.000 0.000 1.040 349 Y CB 2.331 40.795 38.460 0.007 0.000 1.228 349 Y HN 0.710 nan 8.280 nan 0.000 0.451 350 T N 1.570 116.257 114.554 0.221 0.000 2.895 350 T HA 0.873 5.227 4.350 0.007 0.000 0.283 350 T C -0.752 174.080 174.700 0.220 0.000 1.014 350 T CA -0.820 61.413 62.100 0.221 0.000 1.037 350 T CB 1.198 70.203 68.868 0.228 0.000 1.006 350 T HN 0.481 nan 8.240 nan 0.000 0.468 351 L N 2.461 123.810 121.223 0.209 0.000 2.381 351 L HA 0.557 4.901 4.340 0.007 0.000 0.268 351 L C -2.579 174.336 176.870 0.075 0.000 0.997 351 L CA -2.677 52.252 54.840 0.148 0.000 0.818 351 L CB 2.366 44.510 42.059 0.142 0.000 1.310 351 L HN 0.420 nan 8.230 nan 0.000 0.416 352 P HA 0.275 nan 4.420 nan 0.000 0.274 352 P C -2.558 174.638 177.300 -0.172 0.000 1.246 352 P CA -1.182 61.899 63.100 -0.031 0.000 0.795 352 P CB -0.095 31.715 31.700 0.183 0.000 1.006 353 P HA 0.098 nan 4.420 nan 0.000 0.274 353 P C -0.175 177.045 177.300 -0.133 0.000 1.246 353 P CA -0.219 62.698 63.100 -0.306 0.000 0.795 353 P CB 0.317 31.735 31.700 -0.470 0.000 1.006 354 S N 0.652 116.297 115.700 -0.093 0.000 2.585 354 S HA 0.083 4.557 4.470 0.007 0.000 0.273 354 S C 1.480 176.068 174.600 -0.021 0.000 1.339 354 S CA -0.344 57.833 58.200 -0.039 0.000 1.028 354 S CB 0.186 63.364 63.200 -0.037 0.000 0.906 354 S HN 0.439 nan 8.310 nan 0.000 0.528 355 R N 2.101 122.605 120.500 0.007 0.000 2.091 355 R HA -0.123 4.221 4.340 0.007 0.000 0.238 355 R C 1.885 178.189 176.300 0.008 0.000 1.136 355 R CA 2.234 58.347 56.100 0.022 0.000 0.959 355 R CB -0.367 29.948 30.300 0.026 0.000 0.856 355 R HN 0.855 nan 8.270 nan 0.000 0.437 356 E N -0.129 120.069 120.200 -0.003 0.000 2.204 356 E HA -0.220 4.134 4.350 0.007 0.000 0.195 356 E C 1.611 178.200 176.600 -0.018 0.000 0.990 356 E CA 1.054 57.449 56.400 -0.009 0.000 0.821 356 E CB -0.000 29.693 29.700 -0.012 0.000 0.750 356 E HN 0.489 nan 8.360 nan 0.000 0.477 357 E N 0.139 120.320 120.200 -0.032 0.000 2.481 357 E HA -0.060 4.294 4.350 0.007 0.000 0.195 357 E C 1.044 177.621 176.600 -0.039 0.000 1.047 357 E CA 0.017 56.388 56.400 -0.048 0.000 0.867 357 E CB 0.263 29.915 29.700 -0.081 0.000 0.858 357 E HN 0.101 nan 8.360 nan 0.000 0.513 358 M N 0.707 120.297 119.600 -0.016 0.000 2.752 358 M HA -0.005 4.479 4.480 0.007 0.000 0.214 358 M C 0.641 176.949 176.300 0.013 0.000 1.123 358 M CA 0.851 56.157 55.300 0.011 0.000 1.017 358 M CB -0.466 32.161 32.600 0.045 0.000 1.785 358 M HN -0.051 nan 8.290 nan 0.000 0.499 359 T N -1.199 113.354 114.554 -0.001 0.000 3.044 359 T HA 0.159 4.513 4.350 0.007 0.000 0.260 359 T C 0.655 175.352 174.700 -0.005 0.000 1.019 359 T CA -0.105 61.995 62.100 0.001 0.000 0.921 359 T CB 0.889 69.755 68.868 -0.002 0.000 1.053 359 T HN 0.117 nan 8.240 nan 0.000 0.533 360 K N 2.454 122.847 120.400 -0.013 0.000 2.238 360 K HA 0.378 4.702 4.320 0.007 0.000 0.239 360 K C 0.755 177.347 176.600 -0.014 0.000 0.987 360 K CA -0.865 55.411 56.287 -0.018 0.000 0.857 360 K CB 0.665 33.147 32.500 -0.032 0.000 1.154 360 K HN -0.017 nan 8.250 nan 0.000 0.439 361 N N 0.624 119.317 118.700 -0.013 0.000 2.571 361 N HA -0.132 4.612 4.740 0.007 0.000 0.189 361 N C -0.601 174.899 175.510 -0.017 0.000 1.154 361 N CA 0.596 53.642 53.050 -0.007 0.000 0.907 361 N CB 0.515 38.998 38.487 -0.006 0.000 0.977 361 N HN 0.469 nan 8.380 nan 0.000 0.449 362 Q N 0.140 119.918 119.800 -0.037 0.000 2.377 362 Q HA 0.428 4.772 4.340 0.007 0.000 0.279 362 Q C -1.123 174.816 176.000 -0.102 0.000 1.049 362 Q CA -0.989 54.775 55.803 -0.065 0.000 0.825 362 Q CB 3.015 31.712 28.738 -0.068 0.000 1.401 362 Q HN 0.099 nan 8.270 nan 0.000 0.404 363 V N -1.869 117.950 119.914 -0.159 0.000 3.113 363 V HA 0.788 4.912 4.120 0.007 0.000 0.316 363 V C -0.468 175.445 176.094 -0.301 0.000 1.125 363 V CA -0.734 61.424 62.300 -0.236 0.000 1.026 363 V CB 2.147 33.774 31.823 -0.327 0.000 1.080 363 V HN 0.675 nan 8.190 nan 0.000 0.444 364 S N 2.464 117.970 115.700 -0.324 0.000 2.566 364 S HA 0.642 5.116 4.470 0.007 0.000 0.324 364 S C -0.467 173.901 174.600 -0.387 0.000 1.081 364 S CA -0.466 57.547 58.200 -0.312 0.000 1.105 364 S CB 0.517 63.599 63.200 -0.196 0.000 0.981 364 S HN 0.630 nan 8.310 nan 0.000 0.464 365 L N 3.455 124.384 121.223 -0.490 0.000 2.290 365 L HA 0.434 4.778 4.340 0.007 0.000 0.284 365 L C 0.279 177.020 176.870 -0.215 0.000 1.078 365 L CA -0.287 54.266 54.840 -0.478 0.000 0.815 365 L CB 0.778 42.402 42.059 -0.725 0.000 1.162 365 L HN 0.451 nan 8.230 nan 0.000 0.435 366 T N 1.661 116.244 114.554 0.049 0.000 2.855 366 T HA 0.325 4.679 4.350 0.007 0.000 0.281 366 T C -0.709 174.259 174.700 0.447 0.000 1.007 366 T CA -0.372 61.890 62.100 0.270 0.000 1.009 366 T CB 1.772 70.768 68.868 0.213 0.000 0.983 366 T HN 0.632 nan 8.240 nan 0.000 0.455 367 c N 4.883 123.778 118.600 0.491 0.000 2.346 367 c HA 0.753 5.328 4.570 0.007 0.000 0.326 367 c C -0.690 173.492 174.090 0.153 0.000 1.224 367 c CA -0.893 55.592 56.329 0.261 0.000 1.408 367 c CB -0.637 41.874 42.510 0.003 0.000 2.089 367 c HN 0.860 nan 8.230 nan 0.000 0.456 368 L N 7.297 128.549 121.223 0.049 0.000 2.322 368 L HA 0.883 5.227 4.340 0.007 0.000 0.279 368 L C -0.837 175.965 176.870 -0.113 0.000 1.036 368 L CA 0.094 54.824 54.840 -0.183 0.000 0.807 368 L CB 1.745 43.736 42.059 -0.113 0.000 1.226 368 L HN 0.509 nan 8.230 nan 0.000 0.433 369 V N 5.438 125.297 119.914 -0.091 0.000 2.567 369 V HA 0.576 4.700 4.120 0.007 0.000 0.298 369 V C -0.495 175.749 176.094 0.251 0.000 1.047 369 V CA -0.740 61.566 62.300 0.009 0.000 0.880 369 V CB 1.381 33.175 31.823 -0.049 0.000 1.009 369 V HN 0.917 nan 8.190 nan 0.000 0.429 370 K N 2.126 122.664 120.400 0.230 0.000 2.469 370 K HA 0.814 5.138 4.320 0.007 0.000 0.268 370 K C 0.589 177.330 176.600 0.236 0.000 1.027 370 K CA -0.305 56.157 56.287 0.291 0.000 0.893 370 K CB 2.096 34.700 32.500 0.174 0.000 1.460 370 K HN 1.263 nan 8.250 nan 0.000 0.449 371 G N 0.457 109.343 108.800 0.143 0.000 2.155 371 G HA2 -0.272 3.692 3.960 0.007 0.000 0.257 371 G HA3 -0.272 3.692 3.960 0.007 0.000 0.257 371 G C -0.288 174.698 174.900 0.144 0.000 0.983 371 G CA 0.824 45.986 45.100 0.104 0.000 0.676 371 G HN 0.680 nan 8.290 nan 0.000 0.528 372 F N -1.062 118.914 119.950 0.043 0.000 2.425 372 F HA 0.856 5.387 4.527 0.006 0.000 0.331 372 F C -0.325 175.619 175.800 0.241 0.000 1.085 372 F CA -2.366 55.609 58.000 -0.042 0.000 1.028 372 F CB 1.260 40.013 39.000 -0.413 0.000 1.177 372 F HN 0.135 nan 8.300 nan 0.000 0.487 373 Y N 3.969 124.485 120.300 0.361 0.000 2.482 373 Y HA 0.470 5.024 4.550 0.007 0.000 0.334 373 Y C -2.762 173.430 175.900 0.486 0.000 1.091 373 Y CA -2.285 56.053 58.100 0.398 0.000 1.027 373 Y CB 2.446 41.041 38.460 0.224 0.000 1.306 373 Y HN 0.526 nan 8.280 nan 0.000 0.446 374 P HA 0.047 nan 4.420 nan 0.000 0.302 374 P C 0.317 177.546 177.300 -0.118 0.000 1.301 374 P CA 0.359 62.986 63.100 -0.789 0.000 0.745 374 P CB 0.840 32.243 31.700 -0.496 0.000 1.331 375 S N -2.534 112.948 115.700 -0.364 0.000 2.527 375 S HA -0.029 4.445 4.470 0.007 0.000 0.222 375 S C 0.418 175.028 174.600 0.018 0.000 0.985 375 S CA -0.018 57.952 58.200 -0.382 0.000 0.921 375 S CB -1.010 61.446 63.200 -1.240 0.000 0.772 375 S HN 0.318 nan 8.310 nan 0.000 0.529 376 D N 1.693 122.077 120.400 -0.027 0.000 2.472 376 D HA 0.275 4.919 4.640 0.007 0.000 0.248 376 D C -0.334 175.950 176.300 -0.028 0.000 1.174 376 D CA 0.677 54.654 54.000 -0.039 0.000 0.883 376 D CB 0.643 41.415 40.800 -0.048 0.000 1.149 376 D HN 0.403 nan 8.370 nan 0.000 0.488 377 I N 0.276 120.806 120.570 -0.066 0.000 2.828 377 I HA 0.391 4.565 4.170 0.007 0.000 0.295 377 I C -1.804 174.244 176.117 -0.115 0.000 1.459 377 I CA -0.544 60.677 61.300 -0.130 0.000 1.015 377 I CB 1.820 39.618 38.000 -0.337 0.000 1.345 377 I HN 0.395 nan 8.210 nan 0.000 0.449 378 A N 6.434 129.185 122.820 -0.115 0.000 2.330 378 A HA 0.810 5.134 4.320 0.007 0.000 0.313 378 A C -1.643 175.888 177.584 -0.088 0.000 1.124 378 A CA -0.456 51.540 52.037 -0.069 0.000 0.774 378 A CB 1.532 20.506 19.000 -0.043 0.000 1.198 378 A HN 0.373 nan 8.150 nan 0.000 0.465 379 V N 2.964 122.847 119.914 -0.051 0.000 2.487 379 V HA 0.544 4.668 4.120 0.007 0.000 0.298 379 V C -0.282 175.769 176.094 -0.071 0.000 1.028 379 V CA -0.420 61.813 62.300 -0.113 0.000 0.860 379 V CB 1.442 33.202 31.823 -0.105 0.000 0.991 379 V HN 1.015 nan 8.190 nan 0.000 0.427 380 E N 2.662 122.712 120.200 -0.250 0.000 2.416 380 E HA 0.551 4.905 4.350 0.007 0.000 0.273 380 E C -1.787 174.496 176.600 -0.528 0.000 0.935 380 E CA -0.787 55.430 56.400 -0.305 0.000 0.784 380 E CB 2.709 32.369 29.700 -0.067 0.000 1.301 380 E HN 0.555 nan 8.360 nan 0.000 0.454 381 W N 0.586 121.600 121.300 -0.477 0.000 2.706 381 W HA 0.449 5.113 4.660 0.006 0.000 0.346 381 W C -0.046 176.419 176.519 -0.091 0.000 1.071 381 W CA -0.270 56.918 57.345 -0.262 0.000 1.206 381 W CB 1.704 30.972 29.460 -0.320 0.000 1.413 381 W HN 0.367 nan 8.180 nan 0.000 0.542 382 E N 0.586 120.968 120.200 0.302 0.000 2.433 382 E HA 0.572 4.926 4.350 0.007 0.000 0.278 382 E C -1.545 175.171 176.600 0.193 0.000 0.976 382 E CA -1.133 55.387 56.400 0.200 0.000 0.793 382 E CB 2.423 32.191 29.700 0.113 0.000 1.311 382 E HN 0.110 nan 8.360 nan 0.000 0.460 383 S N 1.865 117.605 115.700 0.066 0.000 2.672 383 S HA 0.161 4.635 4.470 0.007 0.000 0.291 383 S C -0.655 173.892 174.600 -0.087 0.000 1.145 383 S CA -0.731 57.393 58.200 -0.128 0.000 1.013 383 S CB 0.418 63.496 63.200 -0.204 0.000 1.017 383 S HN 0.719 nan 8.310 nan 0.000 0.487 384 N N 3.472 122.108 118.700 -0.108 0.000 2.718 384 N HA -0.263 4.481 4.740 0.007 0.000 0.268 384 N C 0.926 176.420 175.510 -0.027 0.000 0.965 384 N CA 1.583 54.595 53.050 -0.063 0.000 0.817 384 N CB -1.721 36.720 38.487 -0.077 0.000 0.914 384 N HN 1.588 nan 8.380 nan 0.000 0.558 385 G N -0.907 107.890 108.800 -0.006 0.000 2.299 385 G HA2 -0.386 3.578 3.960 0.007 0.000 0.237 385 G HA3 -0.386 3.578 3.960 0.007 0.000 0.237 385 G C -0.153 174.757 174.900 0.018 0.000 1.027 385 G CA 0.633 45.737 45.100 0.006 0.000 0.619 385 G HN 0.848 nan 8.290 nan 0.000 0.513 386 Q N 1.387 121.200 119.800 0.020 0.000 2.222 386 Q HA 0.588 4.932 4.340 0.007 0.000 0.252 386 Q C -2.557 173.484 176.000 0.068 0.000 0.926 386 Q CA -2.142 53.684 55.803 0.038 0.000 0.899 386 Q CB 1.875 30.633 28.738 0.032 0.000 1.250 386 Q HN 0.227 nan 8.270 nan 0.000 0.441 387 P HA 0.059 nan 4.420 nan 0.000 0.271 387 P C -1.236 176.148 177.300 0.140 0.000 1.218 387 P CA -0.019 63.145 63.100 0.108 0.000 0.780 387 P CB 0.688 32.447 31.700 0.098 0.000 0.901 388 E N 1.704 122.006 120.200 0.170 0.000 2.166 388 E HA 0.224 4.578 4.350 0.007 0.000 0.275 388 E C 0.263 177.032 176.600 0.282 0.000 0.941 388 E CA -0.239 56.278 56.400 0.194 0.000 0.784 388 E CB 1.308 31.116 29.700 0.180 0.000 1.115 388 E HN 0.401 nan 8.360 nan 0.000 0.399 389 N N 1.605 120.452 118.700 0.244 0.000 2.436 389 N HA -0.021 4.723 4.740 0.007 0.000 0.178 389 N C 0.483 176.123 175.510 0.217 0.000 1.026 389 N CA -0.043 53.154 53.050 0.244 0.000 0.880 389 N CB 0.370 38.931 38.487 0.123 0.000 1.061 389 N HN 0.297 nan 8.380 nan 0.000 0.434 390 N N 0.881 119.668 118.700 0.145 0.000 3.050 390 N HA 0.012 4.756 4.740 0.007 0.000 0.289 390 N C -1.583 173.976 175.510 0.082 0.000 1.209 390 N CA -0.052 53.032 53.050 0.057 0.000 1.154 390 N CB -0.003 38.483 38.487 -0.001 0.000 1.444 390 N HN 0.254 nan 8.380 nan 0.000 0.529 391 Y N -0.136 120.136 120.300 -0.046 0.000 2.562 391 Y HA 0.615 5.170 4.550 0.007 0.000 0.345 391 Y C -1.525 174.399 175.900 0.041 0.000 1.045 391 Y CA -1.234 56.837 58.100 -0.048 0.000 1.028 391 Y CB 1.059 39.510 38.460 -0.016 0.000 1.297 391 Y HN -0.180 nan 8.280 nan 0.000 0.463 392 K N 1.768 122.198 120.400 0.050 0.000 2.422 392 K HA 0.614 4.938 4.320 0.007 0.000 0.251 392 K C -1.498 175.195 176.600 0.155 0.000 0.933 392 K CA -0.790 55.484 56.287 -0.023 0.000 0.798 392 K CB 2.379 34.866 32.500 -0.023 0.000 1.238 392 K HN 0.919 nan 8.250 nan 0.000 0.428 393 T N 0.978 115.604 114.554 0.120 0.000 2.812 393 T HA 0.240 4.594 4.350 0.007 0.000 0.282 393 T C -0.003 174.768 174.700 0.118 0.000 0.990 393 T CA -0.680 61.531 62.100 0.185 0.000 0.960 393 T CB 1.388 70.378 68.868 0.204 0.000 0.948 393 T HN 0.647 nan 8.240 nan 0.000 0.438 394 T N 2.750 117.392 114.554 0.147 0.000 2.918 394 T HA 0.372 4.726 4.350 0.007 0.000 0.302 394 T C -2.142 172.605 174.700 0.078 0.000 1.045 394 T CA -1.384 60.781 62.100 0.108 0.000 1.114 394 T CB 0.256 69.213 68.868 0.149 0.000 0.965 394 T HN 0.279 nan 8.240 nan 0.000 0.540 395 P HA 0.296 nan 4.420 nan 0.000 0.274 395 P C -2.745 174.546 177.300 -0.014 0.000 1.260 395 P CA -1.592 61.515 63.100 0.010 0.000 0.793 395 P CB -0.952 30.746 31.700 -0.003 0.000 1.048 396 P HA 0.126 nan 4.420 nan 0.000 0.271 396 P C -0.696 176.573 177.300 -0.053 0.000 1.220 396 P CA 0.318 63.375 63.100 -0.071 0.000 0.768 396 P CB 0.347 31.889 31.700 -0.264 0.000 0.848 397 V N 4.461 124.295 119.914 -0.134 0.000 2.680 397 V HA 0.266 4.390 4.120 0.007 0.000 0.309 397 V C -0.036 176.066 176.094 0.013 0.000 1.052 397 V CA -0.964 61.258 62.300 -0.131 0.000 0.908 397 V CB 1.992 33.514 31.823 -0.502 0.000 1.001 397 V HN 0.352 nan 8.190 nan 0.000 0.431 398 L N 3.917 125.155 121.223 0.025 0.000 2.369 398 L HA 0.399 4.743 4.340 0.007 0.000 0.279 398 L C 0.125 176.956 176.870 -0.064 0.000 1.108 398 L CA 0.728 55.394 54.840 -0.290 0.000 0.852 398 L CB 0.195 42.099 42.059 -0.259 0.000 1.169 398 L HN 0.652 nan 8.230 nan 0.000 0.452 399 D N 1.979 122.352 120.400 -0.045 0.000 2.423 399 D HA 0.190 4.834 4.640 0.007 0.000 0.255 399 D C 1.045 177.333 176.300 -0.020 0.000 1.174 399 D CA -0.053 54.002 54.000 0.092 0.000 1.008 399 D CB 1.825 42.709 40.800 0.141 0.000 1.101 399 D HN 0.660 nan 8.370 nan 0.000 0.516 400 S N -0.053 115.646 115.700 -0.003 0.000 2.387 400 S HA -0.223 4.251 4.470 0.007 0.000 0.230 400 S C 0.932 175.505 174.600 -0.045 0.000 1.035 400 S CA 1.615 59.801 58.200 -0.022 0.000 1.014 400 S CB -0.268 62.923 63.200 -0.015 0.000 0.836 400 S HN 0.599 nan 8.310 nan 0.000 0.466 401 D N 0.196 120.565 120.400 -0.051 0.000 2.325 401 D HA 0.275 4.919 4.640 0.007 0.000 0.234 401 D C 1.111 177.353 176.300 -0.096 0.000 1.122 401 D CA 0.519 54.482 54.000 -0.061 0.000 0.850 401 D CB -0.814 39.961 40.800 -0.042 0.000 0.921 401 D HN 0.370 nan 8.370 nan 0.000 0.513 402 G N -0.054 108.664 108.800 -0.137 0.000 2.168 402 G HA2 -0.298 3.667 3.960 0.007 0.000 0.263 402 G HA3 -0.298 3.667 3.960 0.007 0.000 0.263 402 G C 0.416 175.180 174.900 -0.226 0.000 0.977 402 G CA 0.664 45.650 45.100 -0.191 0.000 0.659 402 G HN 0.868 nan 8.290 nan 0.000 0.533 403 S N -0.960 114.617 115.700 -0.206 0.000 2.745 403 S HA 0.884 5.358 4.470 0.007 0.000 0.292 403 S C -0.238 174.114 174.600 -0.414 0.000 1.133 403 S CA -0.834 57.273 58.200 -0.156 0.000 0.998 403 S CB 1.937 65.111 63.200 -0.043 0.000 1.087 403 S HN 0.417 nan 8.310 nan 0.000 0.551 404 F N 0.335 120.061 119.950 -0.374 0.000 2.575 404 F HA 0.808 5.339 4.527 0.006 0.000 0.330 404 F C -0.210 175.238 175.800 -0.587 0.000 1.056 404 F CA -0.946 56.701 58.000 -0.588 0.000 0.964 404 F CB 1.933 40.354 39.000 -0.966 0.000 1.258 404 F HN 0.791 nan 8.300 nan 0.000 0.484 405 F N 1.123 121.015 119.950 -0.098 0.000 2.686 405 F HA 0.854 5.386 4.527 0.008 0.000 0.311 405 F C -2.215 173.726 175.800 0.234 0.000 1.128 405 F CA -1.475 56.589 58.000 0.107 0.000 0.946 405 F CB 1.306 40.333 39.000 0.046 0.000 1.336 405 F HN 0.408 nan 8.300 nan 0.000 0.457 406 L N -0.156 121.220 121.223 0.255 0.000 2.892 406 L HA 0.749 5.093 4.340 0.007 0.000 0.269 406 L C -2.343 174.680 176.870 0.256 0.000 1.058 406 L CA -1.653 53.293 54.840 0.176 0.000 0.923 406 L CB 1.231 43.395 42.059 0.175 0.000 1.518 406 L HN 0.762 nan 8.230 nan 0.000 0.402 407 Y N -0.757 119.684 120.300 0.236 0.000 2.477 407 Y HA 0.782 5.336 4.550 0.006 0.000 0.347 407 Y C 0.040 176.066 175.900 0.210 0.000 0.981 407 Y CA -0.438 57.802 58.100 0.234 0.000 1.033 407 Y CB 2.571 41.170 38.460 0.233 0.000 1.245 407 Y HN 0.817 nan 8.280 nan 0.000 0.455 408 S N 2.573 118.522 115.700 0.414 0.000 2.503 408 S HA 0.632 5.106 4.470 0.007 0.000 0.301 408 S C -1.246 173.681 174.600 0.544 0.000 1.087 408 S CA -0.782 57.697 58.200 0.465 0.000 1.042 408 S CB 0.825 64.286 63.200 0.435 0.000 1.043 408 S HN 0.618 nan 8.310 nan 0.000 0.489 409 K N 3.931 124.589 120.400 0.431 0.000 2.545 409 K HA 0.531 4.855 4.320 0.007 0.000 0.252 409 K C -1.740 174.836 176.600 -0.039 0.000 0.948 409 K CA -0.728 55.660 56.287 0.169 0.000 0.827 409 K CB 1.118 33.670 32.500 0.086 0.000 1.128 409 K HN 0.497 nan 8.250 nan 0.000 0.429 410 L N 3.599 124.531 121.223 -0.485 0.000 2.282 410 L HA 0.459 4.803 4.340 0.007 0.000 0.288 410 L C -0.920 175.655 176.870 -0.491 0.000 1.033 410 L CA 0.310 54.722 54.840 -0.714 0.000 0.807 410 L CB 1.825 42.924 42.059 -1.600 0.000 1.209 410 L HN 0.637 nan 8.230 nan 0.000 0.423 411 T N 5.587 119.956 114.554 -0.309 0.000 2.733 411 T HA 0.589 4.943 4.350 0.007 0.000 0.294 411 T C -0.457 174.090 174.700 -0.255 0.000 0.956 411 T CA -0.275 61.675 62.100 -0.250 0.000 0.987 411 T CB 0.612 69.391 68.868 -0.147 0.000 0.920 411 T HN 0.576 nan 8.240 nan 0.000 0.470 412 V N 0.430 120.165 119.914 -0.299 0.000 2.962 412 V HA 0.623 4.747 4.120 0.007 0.000 0.313 412 V C -0.645 175.369 176.094 -0.133 0.000 1.099 412 V CA -1.377 60.778 62.300 -0.241 0.000 0.971 412 V CB 1.952 33.515 31.823 -0.433 0.000 1.028 412 V HN 0.504 nan 8.190 nan 0.000 0.430 413 D N 2.327 122.702 120.400 -0.041 0.000 2.493 413 D HA 0.066 4.710 4.640 0.007 0.000 0.240 413 D C 1.000 177.330 176.300 0.050 0.000 1.142 413 D CA 0.502 54.507 54.000 0.008 0.000 0.872 413 D CB 1.368 42.192 40.800 0.041 0.000 1.173 413 D HN 0.839 nan 8.370 nan 0.000 0.467 414 K N 1.740 122.167 120.400 0.045 0.000 2.218 414 K HA -0.211 4.113 4.320 0.007 0.000 0.205 414 K C 1.767 178.461 176.600 0.157 0.000 1.046 414 K CA 1.351 57.699 56.287 0.101 0.000 0.933 414 K CB 0.123 32.662 32.500 0.065 0.000 0.728 414 K HN 0.429 nan 8.250 nan 0.000 0.454 415 S N 0.621 116.388 115.700 0.112 0.000 2.345 415 S HA -0.162 4.313 4.470 0.007 0.000 0.220 415 S C 1.908 176.592 174.600 0.139 0.000 1.031 415 S CA 0.856 59.118 58.200 0.104 0.000 0.996 415 S CB -0.373 62.870 63.200 0.072 0.000 0.882 415 S HN 0.378 nan 8.310 nan 0.000 0.445 416 R N -0.256 120.349 120.500 0.174 0.000 2.139 416 R HA -0.096 4.248 4.340 0.007 0.000 0.243 416 R C 2.256 178.759 176.300 0.339 0.000 1.145 416 R CA 1.708 57.957 56.100 0.249 0.000 0.976 416 R CB -0.469 30.034 30.300 0.338 0.000 0.866 416 R HN 0.739 nan 8.270 nan 0.000 0.449 417 W N 1.661 123.033 121.300 0.119 0.000 2.518 417 W HA -0.115 4.547 4.660 0.004 0.000 0.273 417 W C 1.317 177.886 176.519 0.085 0.000 1.247 417 W CA 0.940 58.354 57.345 0.113 0.000 1.288 417 W CB 0.125 29.596 29.460 0.018 0.000 1.107 417 W HN 0.192 nan 8.180 nan 0.000 0.586 418 Q N 0.317 120.168 119.800 0.085 0.000 2.049 418 Q HA -0.216 4.128 4.340 0.007 0.000 0.198 418 Q C 2.172 178.131 176.000 -0.068 0.000 0.971 418 Q CA 1.473 57.263 55.803 -0.022 0.000 0.833 418 Q CB -0.553 28.214 28.738 0.049 0.000 0.896 418 Q HN 0.345 nan 8.270 nan 0.000 0.434 419 Q N -0.502 119.291 119.800 -0.012 0.000 2.515 419 Q HA -0.091 4.253 4.340 0.007 0.000 0.215 419 Q C 0.805 176.763 176.000 -0.070 0.000 0.983 419 Q CA 0.704 56.493 55.803 -0.024 0.000 0.905 419 Q CB 0.019 28.765 28.738 0.013 0.000 0.961 419 Q HN 0.603 nan 8.270 nan 0.000 0.503 420 G N 0.885 109.602 108.800 -0.139 0.000 2.143 420 G HA2 -0.232 3.732 3.960 0.007 0.000 0.249 420 G HA3 -0.232 3.732 3.960 0.007 0.000 0.249 420 G C -0.058 174.758 174.900 -0.140 0.000 0.981 420 G CA -0.115 44.866 45.100 -0.198 0.000 0.665 420 G HN 0.267 nan 8.290 nan 0.000 0.528 421 N N -0.359 118.304 118.700 -0.062 0.000 2.329 421 N HA 0.253 4.997 4.740 0.007 0.000 0.237 421 N C 0.358 175.782 175.510 -0.143 0.000 1.258 421 N CA 0.599 53.578 53.050 -0.118 0.000 0.866 421 N CB 1.175 39.580 38.487 -0.136 0.000 1.102 421 N HN 0.160 nan 8.380 nan 0.000 0.440 422 V N 3.152 122.903 119.914 -0.273 0.000 2.370 422 V HA 0.407 4.531 4.120 0.007 0.000 0.283 422 V C -0.338 175.572 176.094 -0.307 0.000 1.023 422 V CA -0.492 61.726 62.300 -0.136 0.000 0.857 422 V CB 0.253 32.039 31.823 -0.061 0.000 0.985 422 V HN 0.373 nan 8.190 nan 0.000 0.443 423 F N 2.232 122.312 119.950 0.215 0.000 2.507 423 F HA 0.717 5.247 4.527 0.005 0.000 0.327 423 F C 0.534 176.507 175.800 0.289 0.000 1.068 423 F CA -0.399 57.756 58.000 0.259 0.000 0.965 423 F CB 2.144 41.310 39.000 0.278 0.000 1.192 423 F HN 0.426 nan 8.300 nan 0.000 0.476 424 S N 0.898 116.867 115.700 0.449 0.000 2.536 424 S HA 0.494 4.968 4.470 0.007 0.000 0.287 424 S C -1.433 173.204 174.600 0.062 0.000 1.101 424 S CA -0.621 57.719 58.200 0.234 0.000 0.950 424 S CB 1.204 64.469 63.200 0.107 0.000 1.056 424 S HN 0.850 nan 8.310 nan 0.000 0.481 425 c N 4.290 122.721 118.600 -0.281 0.000 2.273 425 c HA 0.778 5.352 4.570 0.007 0.000 0.328 425 c C 0.220 173.985 174.090 -0.541 0.000 1.275 425 c CA -0.203 55.624 56.329 -0.837 0.000 1.704 425 c CB -0.611 41.342 42.510 -0.928 0.000 2.326 425 c HN 0.837 nan 8.230 nan 0.000 0.517 426 S N 3.956 119.338 115.700 -0.529 0.000 2.462 426 S HA 0.679 5.154 4.470 0.007 0.000 0.294 426 S C -0.643 173.691 174.600 -0.444 0.000 1.144 426 S CA -0.471 57.461 58.200 -0.448 0.000 1.088 426 S CB 1.409 64.496 63.200 -0.188 0.000 1.009 426 S HN 0.695 nan 8.310 nan 0.000 0.484 427 V N 4.826 124.433 119.914 -0.511 0.000 2.483 427 V HA 0.454 4.578 4.120 0.007 0.000 0.297 427 V C -0.506 175.421 176.094 -0.279 0.000 1.027 427 V CA -0.557 61.523 62.300 -0.366 0.000 0.855 427 V CB 1.470 33.078 31.823 -0.358 0.000 0.995 427 V HN 0.849 nan 8.190 nan 0.000 0.424 428 M N 4.864 124.382 119.600 -0.136 0.000 2.205 428 M HA 0.637 5.122 4.480 0.007 0.000 0.344 428 M C -0.749 175.530 176.300 -0.035 0.000 1.085 428 M CA -0.285 55.006 55.300 -0.016 0.000 1.001 428 M CB 1.429 34.052 32.600 0.039 0.000 1.626 428 M HN 0.878 nan 8.290 nan 0.000 0.442 429 H N -0.125 118.877 119.070 -0.113 0.000 3.042 429 H HA 0.148 4.708 4.556 0.007 0.000 0.346 429 H C 0.095 175.363 175.328 -0.100 0.000 1.294 429 H CA -0.446 55.519 56.048 -0.139 0.000 1.141 429 H CB 1.756 31.415 29.762 -0.171 0.000 1.872 429 H HN 0.779 nan 8.280 nan 0.000 0.541 430 E N 2.123 121.932 120.200 -0.651 0.000 2.110 430 E HA -0.100 4.255 4.350 0.007 0.000 0.193 430 E C 1.048 177.737 176.600 0.148 0.000 0.988 430 E CA 1.294 57.493 56.400 -0.335 0.000 0.804 430 E CB -0.087 29.406 29.700 -0.345 0.000 0.745 430 E HN 0.564 nan 8.360 nan 0.000 0.458 431 A N 0.696 123.758 122.820 0.402 0.000 2.251 431 A HA 0.208 4.532 4.320 0.007 0.000 0.209 431 A C 0.741 178.497 177.584 0.288 0.000 1.187 431 A CA -0.180 52.077 52.037 0.367 0.000 0.823 431 A CB -0.102 19.126 19.000 0.380 0.000 0.846 431 A HN 0.188 nan 8.150 nan 0.000 0.486 432 L N 0.173 121.572 121.223 0.294 0.000 2.375 432 L HA 0.237 4.582 4.340 0.007 0.000 0.271 432 L C 0.627 177.628 176.870 0.218 0.000 1.107 432 L CA -0.929 54.035 54.840 0.206 0.000 0.806 432 L CB 0.658 42.806 42.059 0.149 0.000 1.146 432 L HN 0.458 nan 8.230 nan 0.000 0.447 433 H N 3.222 122.346 119.070 0.090 0.000 2.964 433 H HA -0.022 4.538 4.556 0.007 0.000 0.328 433 H C 0.474 175.839 175.328 0.062 0.000 1.030 433 H CA 0.588 56.670 56.048 0.057 0.000 1.445 433 H CB 0.043 29.828 29.762 0.039 0.000 1.449 433 H HN 0.634 nan 8.280 nan 0.000 0.581 434 N N 3.043 121.457 118.700 -0.477 0.000 2.708 434 N HA -0.287 4.457 4.740 0.007 0.000 0.251 434 N C -0.646 174.828 175.510 -0.059 0.000 1.123 434 N CA 0.782 53.605 53.050 -0.377 0.000 0.739 434 N CB -1.480 36.771 38.487 -0.394 0.000 1.113 434 N HN 0.927 nan 8.380 nan 0.000 0.561 435 H N -2.997 116.074 119.070 0.002 0.000 2.781 435 H HA -0.257 4.303 4.556 0.007 0.000 0.301 435 H C -0.676 174.737 175.328 0.141 0.000 1.124 435 H CA 1.321 57.403 56.048 0.057 0.000 1.154 435 H CB -1.059 28.722 29.762 0.032 0.000 1.355 435 H HN 0.577 nan 8.280 nan 0.000 0.385 436 Y N -0.483 119.852 120.300 0.059 0.000 2.474 436 Y HA 0.387 4.942 4.550 0.007 0.000 0.326 436 Y C -1.130 174.765 175.900 -0.008 0.000 1.160 436 Y CA -0.250 57.854 58.100 0.007 0.000 1.056 436 Y CB 1.937 40.390 38.460 -0.012 0.000 1.330 436 Y HN 0.099 nan 8.280 nan 0.000 0.447 437 T N 5.056 119.289 114.554 -0.535 0.000 2.903 437 T HA 0.502 4.856 4.350 0.007 0.000 0.299 437 T C -2.005 172.280 174.700 -0.691 0.000 1.093 437 T CA -0.455 61.399 62.100 -0.409 0.000 1.002 437 T CB 1.849 70.576 68.868 -0.235 0.000 1.127 437 T HN 0.744 nan 8.240 nan 0.000 0.488 438 Q N 2.460 122.038 119.800 -0.372 0.000 2.263 438 Q HA 0.542 4.886 4.340 0.007 0.000 0.266 438 Q C -1.738 174.169 176.000 -0.155 0.000 1.002 438 Q CA -0.898 54.726 55.803 -0.299 0.000 0.790 438 Q CB 1.572 30.234 28.738 -0.128 0.000 1.272 438 Q HN 0.455 nan 8.270 nan 0.000 0.435 439 K N 1.146 121.448 120.400 -0.162 0.000 2.259 439 K HA 0.584 4.908 4.320 0.007 0.000 0.252 439 K C -1.325 175.274 176.600 -0.001 0.000 0.936 439 K CA -0.304 55.938 56.287 -0.075 0.000 0.810 439 K CB 2.214 34.659 32.500 -0.092 0.000 1.143 439 K HN 0.483 nan 8.250 nan 0.000 0.427 440 S N 2.716 118.455 115.700 0.066 0.000 2.681 440 S HA 0.706 5.180 4.470 0.007 0.000 0.299 440 S C -1.161 173.566 174.600 0.211 0.000 1.113 440 S CA -0.795 57.490 58.200 0.142 0.000 1.013 440 S CB 0.645 63.911 63.200 0.109 0.000 1.076 440 S HN 0.531 nan 8.310 nan 0.000 0.534 441 L N 1.654 123.063 121.223 0.309 0.000 2.506 441 L HA 0.682 5.026 4.340 0.007 0.000 0.257 441 L C -1.134 176.016 176.870 0.468 0.000 0.964 441 L CA -0.202 54.877 54.840 0.398 0.000 0.836 441 L CB 2.148 44.494 42.059 0.477 0.000 1.384 441 L HN 0.942 nan 8.230 nan 0.000 0.410 442 S N 1.929 117.851 115.700 0.369 0.000 2.627 442 S HA 0.323 4.797 4.470 0.007 0.000 0.268 442 S C -1.276 173.039 174.600 -0.475 0.000 1.130 442 S CA -0.827 57.347 58.200 -0.043 0.000 0.819 442 S CB 1.352 64.531 63.200 -0.036 0.000 1.100 442 S HN 0.520 nan 8.310 nan 0.000 0.465 443 L N 2.160 122.799 121.223 -0.973 0.000 2.376 443 L HA 0.710 5.054 4.340 0.007 0.000 0.250 443 L C 0.209 176.898 176.870 -0.302 0.000 1.335 443 L CA 1.895 56.283 54.840 -0.752 0.000 1.214 443 L CB -1.221 40.286 42.059 -0.921 0.000 1.395 443 L HN 1.250 nan 8.230 nan 0.000 0.424 444 S N 0.000 115.609 115.700 -0.152 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