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 1h3v_1_A 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 QKSLSLSP 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 0.000 177.293 177.300 -0.011 0.000 1.155 238 P CA 0.000 63.109 63.100 0.016 0.000 0.800 238 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 239 S N 0.158 115.868 115.700 0.017 0.000 2.549 239 S HA 0.761 5.235 4.470 0.006 0.000 0.280 239 S C -0.570 173.994 174.600 -0.060 0.000 1.109 239 S CA -0.767 57.395 58.200 -0.063 0.000 0.905 239 S CB 2.233 65.434 63.200 0.001 0.000 1.081 239 S HN 0.269 nan 8.310 nan 0.000 0.477 240 V N 2.411 122.165 119.914 -0.268 0.000 2.667 240 V HA 0.671 4.794 4.120 0.006 0.000 0.308 240 V C -1.399 174.433 176.094 -0.435 0.000 1.048 240 V CA -0.553 61.636 62.300 -0.184 0.000 0.928 240 V CB 1.267 32.973 31.823 -0.196 0.000 1.004 240 V HN 0.835 nan 8.190 nan 0.000 0.444 241 F N 3.187 123.041 119.950 -0.160 0.000 2.585 241 F HA 0.540 5.071 4.527 0.006 0.000 0.319 241 F C -0.328 175.112 175.800 -0.600 0.000 1.165 241 F CA -0.381 57.398 58.000 -0.368 0.000 0.949 241 F CB 1.633 40.409 39.000 -0.374 0.000 1.218 241 F HN 0.177 nan 8.300 nan 0.000 0.453 242 L N 4.192 125.173 121.223 -0.403 0.000 2.275 242 L HA 0.528 4.872 4.340 0.006 0.000 0.288 242 L C -1.286 175.333 176.870 -0.417 0.000 1.046 242 L CA -0.523 54.144 54.840 -0.288 0.000 0.805 242 L CB 0.818 42.840 42.059 -0.063 0.000 1.193 242 L HN 0.443 nan 8.230 nan 0.000 0.426 243 F N 5.035 125.071 119.950 0.143 0.000 2.467 243 F HA 0.501 5.031 4.527 0.006 0.000 0.336 243 F C -1.894 173.896 175.800 -0.018 0.000 1.123 243 F CA -2.571 55.469 58.000 0.067 0.000 0.964 243 F CB 1.144 40.164 39.000 0.034 0.000 1.136 243 F HN 0.294 nan 8.300 nan 0.000 0.447 244 P HA 0.233 nan 4.420 nan 0.000 0.274 244 P C -2.708 174.412 177.300 -0.301 0.000 1.256 244 P CA -1.377 61.608 63.100 -0.193 0.000 0.795 244 P CB 0.604 32.267 31.700 -0.063 0.000 1.038 245 P HA 0.193 nan 4.420 nan 0.000 0.278 245 P C -0.414 176.668 177.300 -0.363 0.000 1.258 245 P CA -0.349 62.460 63.100 -0.484 0.000 0.811 245 P CB 0.502 31.804 31.700 -0.663 0.000 1.063 246 K N 1.886 122.136 120.400 -0.249 0.000 2.382 246 K HA 0.103 4.427 4.320 0.006 0.000 0.275 246 K C -1.715 174.781 176.600 -0.174 0.000 1.009 246 K CA -1.688 54.498 56.287 -0.168 0.000 0.970 246 K CB -0.711 31.717 32.500 -0.119 0.000 0.934 246 K HN 0.255 nan 8.250 nan 0.000 0.479 247 P HA -0.185 nan 4.420 nan 0.000 0.216 247 P C 1.253 178.508 177.300 -0.076 0.000 1.150 247 P CA 1.429 64.478 63.100 -0.085 0.000 0.843 247 P CB 0.287 31.960 31.700 -0.046 0.000 0.787 248 K N -0.257 120.109 120.400 -0.057 0.000 1.985 248 K HA -0.186 4.138 4.320 0.006 0.000 0.210 248 K C 1.654 178.235 176.600 -0.032 0.000 1.047 248 K CA 1.905 58.178 56.287 -0.024 0.000 0.932 248 K CB -0.611 31.883 32.500 -0.010 0.000 0.716 248 K HN -0.017 nan 8.250 nan 0.000 0.439 249 D N -0.102 120.250 120.400 -0.082 0.000 2.191 249 D HA -0.187 4.456 4.640 0.006 0.000 0.195 249 D C 1.753 177.959 176.300 -0.157 0.000 1.003 249 D CA 2.042 55.971 54.000 -0.118 0.000 0.867 249 D CB -0.483 40.198 40.800 -0.197 0.000 0.926 249 D HN 0.507 nan 8.370 nan 0.000 0.450 250 T N -2.478 111.978 114.554 -0.164 0.000 3.081 250 T HA 0.143 4.497 4.350 0.006 0.000 0.250 250 T C 1.844 176.617 174.700 0.121 0.000 1.100 250 T CA 0.020 62.047 62.100 -0.121 0.000 1.038 250 T CB -0.088 68.716 68.868 -0.107 0.000 0.962 250 T HN 0.122 nan 8.240 nan 0.000 0.516 251 L N -0.368 120.920 121.223 0.109 0.000 2.616 251 L HA 0.498 4.842 4.340 0.006 0.000 0.229 251 L C 0.537 177.579 176.870 0.287 0.000 1.110 251 L CA 0.104 55.048 54.840 0.173 0.000 0.884 251 L CB 0.074 42.138 42.059 0.009 0.000 1.115 251 L HN 0.244 nan 8.230 nan 0.000 0.481 252 M N -0.241 119.496 119.600 0.227 0.000 2.046 252 M HA 0.230 4.714 4.480 0.006 0.000 0.309 252 M C 0.394 176.770 176.300 0.127 0.000 0.935 252 M CA -0.554 54.826 55.300 0.133 0.000 0.915 252 M CB 2.361 35.005 32.600 0.075 0.000 1.474 252 M HN -0.119 nan 8.290 nan 0.000 0.415 253 I N 0.654 121.156 120.570 -0.113 0.000 2.300 253 I HA -0.297 3.877 4.170 0.006 0.000 0.252 253 I C 2.310 178.321 176.117 -0.176 0.000 1.119 253 I CA 1.832 62.849 61.300 -0.472 0.000 1.384 253 I CB -0.760 37.041 38.000 -0.332 0.000 1.062 253 I HN 0.719 nan 8.210 nan 0.000 0.426 254 S N 0.077 115.746 115.700 -0.051 0.000 2.419 254 S HA -0.110 4.363 4.470 0.006 0.000 0.235 254 S C 1.165 175.789 174.600 0.041 0.000 1.019 254 S CA 0.870 59.062 58.200 -0.012 0.000 0.982 254 S CB -0.496 62.692 63.200 -0.020 0.000 0.789 254 S HN 0.397 nan 8.310 nan 0.000 0.490 255 R N 1.064 121.631 120.500 0.112 0.000 2.596 255 R HA 0.502 4.845 4.340 0.006 0.000 0.267 255 R C -0.682 175.687 176.300 0.115 0.000 1.026 255 R CA -0.268 55.887 56.100 0.091 0.000 1.087 255 R CB 0.639 30.967 30.300 0.046 0.000 1.132 255 R HN -0.006 nan 8.270 nan 0.000 0.531 256 T N 3.492 118.047 114.554 0.002 0.000 2.910 256 T HA 0.254 4.608 4.350 0.006 0.000 0.323 256 T C -2.167 172.437 174.700 -0.160 0.000 1.091 256 T CA -1.406 60.659 62.100 -0.058 0.000 0.960 256 T CB 0.674 69.513 68.868 -0.048 0.000 1.024 256 T HN 0.381 nan 8.240 nan 0.000 0.509 257 P HA 0.392 nan 4.420 nan 0.000 0.276 257 P C -0.672 176.445 177.300 -0.305 0.000 1.252 257 P CA -0.490 62.410 63.100 -0.334 0.000 0.802 257 P CB 1.030 32.445 31.700 -0.476 0.000 1.035 258 E N -0.977 119.028 120.200 -0.326 0.000 2.380 258 E HA 0.431 4.785 4.350 0.006 0.000 0.281 258 E C -1.571 174.843 176.600 -0.310 0.000 0.999 258 E CA -1.078 55.139 56.400 -0.305 0.000 0.800 258 E CB 1.104 30.669 29.700 -0.226 0.000 1.228 258 E HN 0.005 nan 8.360 nan 0.000 0.436 259 V N 1.636 121.366 119.914 -0.305 0.000 2.398 259 V HA 0.424 4.547 4.120 0.006 0.000 0.286 259 V C -0.232 175.884 176.094 0.036 0.000 1.026 259 V CA -0.368 61.838 62.300 -0.158 0.000 0.868 259 V CB 1.526 33.263 31.823 -0.144 0.000 0.982 259 V HN 0.800 nan 8.190 nan 0.000 0.443 260 T N 2.483 117.156 114.554 0.199 0.000 2.829 260 T HA 0.332 4.686 4.350 0.006 0.000 0.282 260 T C -0.391 174.561 174.700 0.420 0.000 0.990 260 T CA -0.424 61.865 62.100 0.315 0.000 1.028 260 T CB 1.348 70.415 68.868 0.330 0.000 0.951 260 T HN 0.688 nan 8.240 nan 0.000 0.460 261 c N 4.400 123.281 118.600 0.467 0.000 2.301 261 c HA 0.594 5.168 4.570 0.006 0.000 0.313 261 c C -0.079 174.240 174.090 0.382 0.000 1.121 261 c CA -0.427 56.125 56.329 0.372 0.000 1.507 261 c CB -1.676 41.054 42.510 0.368 0.000 1.975 261 c HN 0.784 nan 8.230 nan 0.000 0.425 262 V N 6.642 126.749 119.914 0.322 0.000 2.465 262 V HA 0.520 4.644 4.120 0.006 0.000 0.279 262 V C 0.074 176.367 176.094 0.331 0.000 1.045 262 V CA -0.234 62.271 62.300 0.341 0.000 0.938 262 V CB 1.528 33.594 31.823 0.406 0.000 0.986 262 V HN 0.609 nan 8.190 nan 0.000 0.467 263 V N 5.404 125.497 119.914 0.299 0.000 2.604 263 V HA 0.712 4.836 4.120 0.006 0.000 0.305 263 V C -0.094 176.112 176.094 0.186 0.000 1.043 263 V CA -0.543 61.893 62.300 0.226 0.000 0.888 263 V CB 1.853 33.768 31.823 0.153 0.000 0.995 263 V HN 0.793 nan 8.190 nan 0.000 0.429 264 V N -0.148 119.880 119.914 0.190 0.000 3.155 264 V HA 0.773 4.896 4.120 0.006 0.000 0.313 264 V C -0.205 175.963 176.094 0.123 0.000 1.162 264 V CA -0.877 61.500 62.300 0.129 0.000 1.048 264 V CB 1.789 33.684 31.823 0.120 0.000 1.092 264 V HN 0.767 nan 8.190 nan 0.000 0.447 265 D N -0.470 119.994 120.400 0.106 0.000 2.746 265 D HA -0.125 4.519 4.640 0.006 0.000 0.236 265 D C -0.289 176.083 176.300 0.120 0.000 1.129 265 D CA 1.025 55.088 54.000 0.104 0.000 0.691 265 D CB -1.186 39.666 40.800 0.086 0.000 1.077 265 D HN 0.677 nan 8.370 nan 0.000 0.432 266 V N 1.205 121.223 119.914 0.173 0.000 2.318 266 V HA 0.286 4.410 4.120 0.006 0.000 0.271 266 V C 1.078 177.357 176.094 0.307 0.000 1.030 266 V CA -0.403 62.013 62.300 0.194 0.000 0.844 266 V CB 1.410 33.347 31.823 0.191 0.000 1.015 266 V HN 0.373 nan 8.190 nan 0.000 0.460 267 S N 3.234 119.078 115.700 0.240 0.000 2.587 267 S HA 0.082 4.556 4.470 0.006 0.000 0.260 267 S C 0.918 175.786 174.600 0.446 0.000 1.353 267 S CA 0.018 58.401 58.200 0.306 0.000 0.995 267 S CB 0.513 63.816 63.200 0.172 0.000 0.912 267 S HN 0.707 nan 8.310 nan 0.000 0.568 268 H N 0.450 119.646 119.070 0.210 0.000 2.512 268 H HA 0.136 4.696 4.556 0.006 0.000 0.279 268 H C 1.647 177.058 175.328 0.137 0.000 0.999 268 H CA 1.313 57.509 56.048 0.247 0.000 1.283 268 H CB -0.222 29.646 29.762 0.175 0.000 1.421 268 H HN 0.831 nan 8.280 nan 0.000 0.554 269 E N 0.049 120.377 120.200 0.214 0.000 2.511 269 E HA 0.003 4.357 4.350 0.006 0.000 0.196 269 E C -0.348 176.301 176.600 0.081 0.000 1.066 269 E CA 0.484 56.956 56.400 0.120 0.000 0.871 269 E CB 0.423 30.174 29.700 0.084 0.000 0.863 269 E HN 0.217 nan 8.360 nan 0.000 0.520 270 D N -0.055 120.394 120.400 0.082 0.000 3.443 270 D HA 0.012 4.656 4.640 0.006 0.000 0.243 270 D C -2.191 174.116 176.300 0.012 0.000 1.446 270 D CA -0.627 53.393 54.000 0.034 0.000 0.880 270 D CB 0.980 41.797 40.800 0.028 0.000 1.470 270 D HN -0.027 nan 8.370 nan 0.000 0.658 271 P HA -0.053 nan 4.420 nan 0.000 0.241 271 P C 0.213 177.427 177.300 -0.143 0.000 1.191 271 P CA 0.136 63.139 63.100 -0.162 0.000 0.771 271 P CB 0.580 32.047 31.700 -0.388 0.000 0.929 272 Q N 1.060 120.811 119.800 -0.081 0.000 2.242 272 Q HA 0.123 4.467 4.340 0.006 0.000 0.284 272 Q C -0.169 175.799 176.000 -0.053 0.000 1.130 272 Q CA 0.562 56.331 55.803 -0.057 0.000 0.940 272 Q CB 0.406 29.123 28.738 -0.036 0.000 1.146 272 Q HN 0.063 nan 8.270 nan 0.000 0.388 273 V N 3.589 123.482 119.914 -0.036 0.000 2.444 273 V HA 0.342 4.466 4.120 0.006 0.000 0.294 273 V C 0.053 176.134 176.094 -0.022 0.000 1.022 273 V CA -0.815 61.445 62.300 -0.067 0.000 0.850 273 V CB 1.928 33.729 31.823 -0.037 0.000 0.992 273 V HN 0.520 nan 8.190 nan 0.000 0.426 274 K N 4.093 124.422 120.400 -0.119 0.000 2.265 274 K HA 0.624 4.948 4.320 0.006 0.000 0.267 274 K C -1.409 175.095 176.600 -0.160 0.000 0.994 274 K CA -0.448 55.818 56.287 -0.035 0.000 0.860 274 K CB 0.901 33.381 32.500 -0.033 0.000 1.099 274 K HN 0.450 nan 8.250 nan 0.000 0.448 275 F N 1.809 121.760 119.950 0.002 0.000 2.403 275 F HA 0.434 4.965 4.527 0.006 0.000 0.326 275 F C 0.547 176.327 175.800 -0.033 0.000 1.081 275 F CA -0.552 57.427 58.000 -0.035 0.000 1.041 275 F CB 1.330 40.363 39.000 0.055 0.000 1.234 275 F HN 0.434 nan 8.300 nan 0.000 0.503 276 N N 1.246 119.964 118.700 0.030 0.000 2.369 276 N HA 0.180 4.924 4.740 0.006 0.000 0.287 276 N C -2.120 173.335 175.510 -0.092 0.000 1.067 276 N CA -0.521 52.549 53.050 0.032 0.000 0.888 276 N CB 1.918 40.491 38.487 0.143 0.000 1.616 276 N HN 0.523 nan 8.380 nan 0.000 0.482 277 W N 2.170 123.473 121.300 0.005 0.000 2.471 277 W HA 0.438 5.102 4.660 0.006 0.000 0.318 277 W C -0.751 175.708 176.519 -0.100 0.000 1.034 277 W CA -0.508 56.887 57.345 0.083 0.000 1.224 277 W CB 0.890 30.408 29.460 0.098 0.000 1.335 277 W HN 0.359 nan 8.180 nan 0.000 0.452 278 Y N 2.556 123.010 120.300 0.255 0.000 2.328 278 Y HA 0.472 5.026 4.550 0.006 0.000 0.333 278 Y C 0.012 175.975 175.900 0.105 0.000 0.958 278 Y CA -1.511 56.675 58.100 0.143 0.000 1.167 278 Y CB 1.125 39.621 38.460 0.061 0.000 1.151 278 Y HN 0.005 nan 8.280 nan 0.000 0.470 279 V N 3.846 123.838 119.914 0.130 0.000 2.320 279 V HA 0.158 4.282 4.120 0.006 0.000 0.265 279 V C -0.073 175.971 176.094 -0.083 0.000 1.048 279 V CA -0.596 61.646 62.300 -0.097 0.000 0.865 279 V CB 0.386 32.133 31.823 -0.127 0.000 1.043 279 V HN 0.857 nan 8.190 nan 0.000 0.474 280 D N 4.342 124.680 120.400 -0.103 0.000 2.746 280 D HA -0.182 4.462 4.640 0.006 0.000 0.236 280 D C 1.297 177.605 176.300 0.014 0.000 1.129 280 D CA 1.890 55.857 54.000 -0.056 0.000 0.691 280 D CB -1.117 39.636 40.800 -0.079 0.000 1.077 280 D HN 1.222 nan 8.370 nan 0.000 0.432 281 G N -2.685 106.161 108.800 0.076 0.000 2.284 281 G HA2 -0.247 3.717 3.960 0.006 0.000 0.230 281 G HA3 -0.247 3.717 3.960 0.006 0.000 0.230 281 G C 0.543 175.575 174.900 0.219 0.000 1.021 281 G CA 0.740 45.911 45.100 0.119 0.000 0.619 281 G HN 1.322 nan 8.290 nan 0.000 0.510 282 V N -3.222 116.786 119.914 0.157 0.000 3.406 282 V HA 0.835 4.959 4.120 0.006 0.000 0.305 282 V C 0.926 177.061 176.094 0.068 0.000 1.136 282 V CA 0.614 62.993 62.300 0.131 0.000 1.011 282 V CB 1.535 33.400 31.823 0.070 0.000 1.221 282 V HN 1.271 nan 8.190 nan 0.000 0.454 283 Q N -0.716 119.100 119.800 0.026 0.000 2.461 283 Q HA -0.159 4.185 4.340 0.006 0.000 0.298 283 Q C 0.473 176.340 176.000 -0.222 0.000 1.399 283 Q CA 0.712 56.501 55.803 -0.023 0.000 0.778 283 Q CB -0.980 27.761 28.738 0.005 0.000 1.130 283 Q HN 1.505 nan 8.270 nan 0.000 0.407 284 V N 0.650 120.406 119.914 -0.264 0.000 2.427 284 V HA -0.131 3.992 4.120 0.006 0.000 0.248 284 V C 0.678 176.558 176.094 -0.357 0.000 1.051 284 V CA 2.130 64.093 62.300 -0.561 0.000 1.048 284 V CB -0.163 31.497 31.823 -0.271 0.000 0.666 284 V HN 0.603 nan 8.190 nan 0.000 0.456 285 H N 2.414 121.418 119.070 -0.110 0.000 2.944 285 H HA 0.301 4.861 4.556 0.006 0.000 0.278 285 H C 0.475 175.786 175.328 -0.028 0.000 1.083 285 H CA -0.316 55.706 56.048 -0.044 0.000 1.479 285 H CB -0.491 29.258 29.762 -0.023 0.000 1.486 285 H HN 0.493 nan 8.280 nan 0.000 0.493 286 N N 1.636 120.369 118.700 0.056 0.000 2.104 286 N HA -0.114 4.630 4.740 0.006 0.000 0.252 286 N C 0.588 176.131 175.510 0.055 0.000 1.224 286 N CA 1.072 54.160 53.050 0.063 0.000 0.844 286 N CB 0.601 39.126 38.487 0.062 0.000 1.074 286 N HN 0.749 nan 8.380 nan 0.000 0.464 287 A N 1.042 123.881 122.820 0.032 0.000 1.663 287 A HA 0.216 4.539 4.320 0.006 0.000 0.152 287 A C -0.537 177.035 177.584 -0.020 0.000 1.634 287 A CA -0.094 51.949 52.037 0.010 0.000 1.780 287 A CB 0.154 19.161 19.000 0.012 0.000 1.649 287 A HN 0.506 nan 8.150 nan 0.000 1.147 288 K N 1.485 121.850 120.400 -0.059 0.000 3.237 288 K HA 0.522 4.846 4.320 0.006 0.000 0.197 288 K C -0.695 175.803 176.600 -0.169 0.000 1.133 288 K CA 0.066 56.298 56.287 -0.092 0.000 0.944 288 K CB 0.599 33.049 32.500 -0.083 0.000 0.952 288 K HN 0.279 nan 8.250 nan 0.000 0.515 289 T N 0.638 115.098 114.554 -0.157 0.000 2.937 289 T HA 0.535 4.889 4.350 0.006 0.000 0.283 289 T C -1.030 173.593 174.700 -0.129 0.000 1.012 289 T CA -0.927 61.038 62.100 -0.225 0.000 0.997 289 T CB 1.360 70.110 68.868 -0.196 0.000 1.136 289 T HN 0.299 nan 8.240 nan 0.000 0.551 290 K N 1.703 122.020 120.400 -0.138 0.000 2.579 290 K HA 0.379 4.703 4.320 0.006 0.000 0.283 290 K C -3.301 173.228 176.600 -0.118 0.000 1.069 290 K CA -1.026 55.201 56.287 -0.100 0.000 0.977 290 K CB 1.681 34.128 32.500 -0.088 0.000 1.334 290 K HN 0.338 nan 8.250 nan 0.000 0.462 291 P HA 0.642 nan 4.420 nan 0.000 0.296 291 P C -1.824 175.443 177.300 -0.056 0.000 1.287 291 P CA -0.933 62.084 63.100 -0.137 0.000 0.995 291 P CB 2.035 33.564 31.700 -0.286 0.000 1.423 292 R N -0.577 119.908 120.500 -0.025 0.000 2.709 292 R HA 0.306 4.650 4.340 0.006 0.000 0.270 292 R C -0.989 175.340 176.300 0.049 0.000 1.038 292 R CA -0.564 55.543 56.100 0.012 0.000 0.872 292 R CB 1.564 31.872 30.300 0.012 0.000 1.259 292 R HN 0.475 nan 8.270 nan 0.000 0.473 293 E N 1.208 121.440 120.200 0.054 0.000 2.410 293 E HA 0.123 4.476 4.350 0.006 0.000 0.255 293 E C -1.224 175.474 176.600 0.162 0.000 1.194 293 E CA 0.577 57.032 56.400 0.091 0.000 0.955 293 E CB 0.614 30.348 29.700 0.057 0.000 0.988 293 E HN 0.411 nan 8.360 nan 0.000 0.461 294 Q N 1.128 121.094 119.800 0.277 0.000 2.598 294 Q HA 0.140 4.484 4.340 0.006 0.000 0.237 294 Q C -1.416 174.840 176.000 0.428 0.000 0.914 294 Q CA -0.478 55.514 55.803 0.314 0.000 1.065 294 Q CB 0.653 29.607 28.738 0.360 0.000 1.586 294 Q HN 0.491 nan 8.270 nan 0.000 0.484 295 Q N 1.700 121.619 119.800 0.199 0.000 2.235 295 Q HA 0.469 4.813 4.340 0.006 0.000 0.250 295 Q C -1.260 174.733 176.000 -0.013 0.000 0.909 295 Q CA -0.021 55.769 55.803 -0.021 0.000 0.910 295 Q CB 0.860 29.520 28.738 -0.130 0.000 1.223 295 Q HN 0.656 nan 8.270 nan 0.000 0.432 296 Y N 1.123 121.356 120.300 -0.111 0.000 2.915 296 Y HA 0.126 4.680 4.550 0.006 0.000 0.244 296 Y C 1.464 177.340 175.900 -0.040 0.000 1.600 296 Y CA 0.084 58.158 58.100 -0.044 0.000 1.161 296 Y CB -0.263 38.191 38.460 -0.010 0.000 1.151 296 Y HN 0.821 nan 8.280 nan 0.000 0.603 297 N N -0.494 118.316 118.700 0.182 0.000 2.459 297 N HA -0.029 4.714 4.740 0.006 0.000 0.181 297 N C 0.626 176.150 175.510 0.023 0.000 1.046 297 N CA 1.422 54.516 53.050 0.074 0.000 0.904 297 N CB 0.530 39.063 38.487 0.078 0.000 0.964 297 N HN 0.320 nan 8.380 nan 0.000 0.444 298 S N -3.113 112.601 115.700 0.024 0.000 4.678 298 S HA -0.057 4.417 4.470 0.006 0.000 0.040 298 S C -0.177 174.417 174.600 -0.010 0.000 0.860 298 S CA 0.213 58.377 58.200 -0.060 0.000 0.927 298 S CB -1.499 61.648 63.200 -0.087 0.000 0.365 298 S HN 0.642 nan 8.310 nan 0.000 0.802 299 T N -0.734 113.876 114.554 0.092 0.000 2.768 299 T HA 0.823 5.177 4.350 0.006 0.000 0.268 299 T C -0.882 173.845 174.700 0.044 0.000 0.969 299 T CA -0.563 61.627 62.100 0.151 0.000 1.008 299 T CB 0.940 69.883 68.868 0.124 0.000 1.371 299 T HN 0.161 nan 8.240 nan 0.000 0.587 300 Y N -0.519 119.882 120.300 0.168 0.000 2.570 300 Y HA 0.703 5.256 4.550 0.006 0.000 0.345 300 Y C 0.263 176.204 175.900 0.068 0.000 1.014 300 Y CA -1.258 56.915 58.100 0.121 0.000 1.063 300 Y CB 2.167 40.663 38.460 0.059 0.000 1.272 300 Y HN 0.622 nan 8.280 nan 0.000 0.477 301 R N 2.109 122.803 120.500 0.322 0.000 2.607 301 R HA 0.558 4.902 4.340 0.006 0.000 0.278 301 R C -2.177 174.241 176.300 0.197 0.000 1.637 301 R CA -0.273 55.901 56.100 0.123 0.000 1.325 301 R CB 0.460 30.636 30.300 -0.207 0.000 1.211 301 R HN 0.519 nan 8.270 nan 0.000 0.565 302 V N 3.611 123.655 119.914 0.217 0.000 2.686 302 V HA 0.399 4.523 4.120 0.006 0.000 0.295 302 V C -0.038 176.213 176.094 0.261 0.000 1.057 302 V CA -0.504 61.940 62.300 0.239 0.000 1.012 302 V CB 1.724 33.747 31.823 0.333 0.000 1.006 302 V HN 0.334 nan 8.190 nan 0.000 0.477 303 V N 3.067 123.059 119.914 0.130 0.000 2.524 303 V HA 0.399 4.523 4.120 0.006 0.000 0.297 303 V C -0.194 175.800 176.094 -0.168 0.000 1.035 303 V CA -0.263 62.075 62.300 0.063 0.000 0.867 303 V CB 1.894 33.768 31.823 0.085 0.000 1.004 303 V HN 0.884 nan 8.190 nan 0.000 0.426 304 S N 3.796 119.281 115.700 -0.358 0.000 2.525 304 S HA 0.835 5.308 4.470 0.006 0.000 0.290 304 S C -0.734 173.868 174.600 0.003 0.000 1.152 304 S CA -0.390 57.557 58.200 -0.422 0.000 1.072 304 S CB 1.541 64.145 63.200 -0.992 0.000 1.027 304 S HN 0.502 nan 8.310 nan 0.000 0.500 305 V N 4.991 124.843 119.914 -0.103 0.000 2.604 305 V HA 0.639 4.762 4.120 0.006 0.000 0.305 305 V C -0.935 174.894 176.094 -0.442 0.000 1.043 305 V CA -0.826 61.369 62.300 -0.175 0.000 0.888 305 V CB 1.661 33.403 31.823 -0.136 0.000 0.995 305 V HN 0.787 nan 8.190 nan 0.000 0.429 306 L N 3.861 124.689 121.223 -0.657 0.000 2.381 306 L HA 0.669 5.013 4.340 0.006 0.000 0.274 306 L C 0.048 176.650 176.870 -0.446 0.000 0.988 306 L CA 0.271 54.644 54.840 -0.777 0.000 0.824 306 L CB 2.085 43.267 42.059 -1.462 0.000 1.263 306 L HN 0.690 nan 8.230 nan 0.000 0.410 307 T N 5.022 119.395 114.554 -0.302 0.000 2.737 307 T HA 0.489 4.843 4.350 0.006 0.000 0.296 307 T C 0.120 174.733 174.700 -0.146 0.000 0.922 307 T CA -0.156 61.819 62.100 -0.208 0.000 1.079 307 T CB 0.537 69.320 68.868 -0.142 0.000 0.892 307 T HN 0.579 nan 8.240 nan 0.000 0.514 308 V N 2.464 122.273 119.914 -0.175 0.000 2.973 308 V HA 0.699 4.823 4.120 0.006 0.000 0.314 308 V C -0.358 175.732 176.094 -0.008 0.000 1.066 308 V CA -1.175 61.090 62.300 -0.059 0.000 1.021 308 V CB 0.945 32.636 31.823 -0.220 0.000 1.076 308 V HN 0.517 nan 8.190 nan 0.000 0.462 309 L N 2.591 123.895 121.223 0.135 0.000 2.275 309 L HA 0.497 4.840 4.340 0.006 0.000 0.288 309 L C 1.178 178.178 176.870 0.216 0.000 1.046 309 L CA 0.226 55.174 54.840 0.181 0.000 0.805 309 L CB 0.504 42.675 42.059 0.185 0.000 1.193 309 L HN 0.808 nan 8.230 nan 0.000 0.426 310 H N 0.614 119.745 119.070 0.102 0.000 2.337 310 H HA -0.246 4.313 4.556 0.006 0.000 0.288 310 H C 1.541 176.977 175.328 0.180 0.000 1.117 310 H CA 2.161 58.285 56.048 0.127 0.000 1.205 310 H CB 0.066 29.884 29.762 0.092 0.000 1.353 310 H HN 0.559 nan 8.280 nan 0.000 0.480 311 Q N 0.307 120.277 119.800 0.285 0.000 2.020 311 Q HA -0.109 4.234 4.340 0.006 0.000 0.202 311 Q C 2.110 178.224 176.000 0.191 0.000 0.982 311 Q CA 0.878 56.802 55.803 0.202 0.000 0.838 311 Q CB -0.390 28.434 28.738 0.144 0.000 0.899 311 Q HN 0.546 nan 8.270 nan 0.000 0.423 312 N N 0.254 119.083 118.700 0.216 0.000 2.005 312 N HA -0.220 4.524 4.740 0.006 0.000 0.199 312 N C 1.454 177.130 175.510 0.277 0.000 1.054 312 N CA 1.252 54.437 53.050 0.226 0.000 0.864 312 N CB -0.781 37.889 38.487 0.306 0.000 1.063 312 N HN 0.419 nan 8.380 nan 0.000 0.428 313 W N 2.249 123.682 121.300 0.222 0.000 2.289 313 W HA -0.238 4.425 4.660 0.006 0.000 0.331 313 W C 2.173 178.760 176.519 0.114 0.000 1.283 313 W CA 1.296 58.747 57.345 0.178 0.000 1.252 313 W CB -0.788 28.683 29.460 0.018 0.000 1.153 313 W HN 0.093 nan 8.180 nan 0.000 0.467 314 L N 0.497 121.840 121.223 0.200 0.000 2.064 314 L HA -0.278 4.066 4.340 0.006 0.000 0.216 314 L C 1.504 178.362 176.870 -0.021 0.000 1.077 314 L CA 1.800 56.683 54.840 0.071 0.000 0.766 314 L CB -1.007 41.139 42.059 0.144 0.000 0.890 314 L HN -0.098 nan 8.230 nan 0.000 0.435 315 D N 0.349 120.758 120.400 0.015 0.000 2.400 315 D HA 0.090 4.734 4.640 0.006 0.000 0.243 315 D C 1.281 177.544 176.300 -0.061 0.000 1.184 315 D CA 0.814 54.812 54.000 -0.004 0.000 0.853 315 D CB -0.186 40.633 40.800 0.031 0.000 0.944 315 D HN 0.397 nan 8.370 nan 0.000 0.501 316 G N 1.712 110.411 108.800 -0.167 0.000 2.341 316 G HA2 -0.321 3.643 3.960 0.006 0.000 0.292 316 G HA3 -0.321 3.643 3.960 0.006 0.000 0.292 316 G C 0.396 175.201 174.900 -0.158 0.000 1.021 316 G CA 0.143 45.107 45.100 -0.226 0.000 0.905 316 G HN 0.182 nan 8.290 nan 0.000 0.508 317 K N 0.503 120.838 120.400 -0.107 0.000 2.326 317 K HA 0.194 4.518 4.320 0.006 0.000 0.275 317 K C 0.621 177.137 176.600 -0.140 0.000 1.018 317 K CA 0.004 56.217 56.287 -0.123 0.000 0.962 317 K CB 0.832 33.237 32.500 -0.158 0.000 0.953 317 K HN 0.563 nan 8.250 nan 0.000 0.475 318 E N 2.723 122.832 120.200 -0.152 0.000 2.115 318 E HA 0.125 4.479 4.350 0.006 0.000 0.282 318 E C -0.920 175.634 176.600 -0.078 0.000 0.987 318 E CA -0.387 55.989 56.400 -0.040 0.000 0.797 318 E CB 0.547 30.238 29.700 -0.015 0.000 1.086 318 E HN 0.286 nan 8.360 nan 0.000 0.397 319 Y N 2.410 122.830 120.300 0.199 0.000 2.341 319 Y HA 0.229 4.783 4.550 0.006 0.000 0.340 319 Y C 0.512 176.573 175.900 0.268 0.000 0.997 319 Y CA -0.332 57.951 58.100 0.305 0.000 1.149 319 Y CB 1.033 39.742 38.460 0.415 0.000 1.171 319 Y HN 0.251 nan 8.280 nan 0.000 0.494 320 K N 2.948 123.561 120.400 0.356 0.000 2.259 320 K HA 0.649 4.973 4.320 0.006 0.000 0.252 320 K C -1.498 175.151 176.600 0.082 0.000 0.936 320 K CA -0.695 55.702 56.287 0.183 0.000 0.810 320 K CB 1.492 34.038 32.500 0.077 0.000 1.143 320 K HN 0.782 nan 8.250 nan 0.000 0.427 321 c N 4.923 123.407 118.600 -0.193 0.000 2.316 321 c HA 0.439 5.012 4.570 0.006 0.000 0.324 321 c C -0.765 173.134 174.090 -0.320 0.000 1.226 321 c CA -0.732 55.256 56.329 -0.569 0.000 1.450 321 c CB -0.099 41.898 42.510 -0.855 0.000 2.123 321 c HN 0.916 nan 8.230 nan 0.000 0.454 322 K N 5.636 125.901 120.400 -0.224 0.000 2.292 322 K HA 0.597 4.921 4.320 0.006 0.000 0.270 322 K C -0.910 175.544 176.600 -0.243 0.000 1.062 322 K CA -0.330 55.856 56.287 -0.168 0.000 0.916 322 K CB 0.906 33.393 32.500 -0.022 0.000 1.166 322 K HN 0.657 nan 8.250 nan 0.000 0.458 323 V N 3.288 123.011 119.914 -0.319 0.000 2.481 323 V HA 0.312 4.436 4.120 0.006 0.000 0.286 323 V C -0.459 175.448 176.094 -0.311 0.000 1.042 323 V CA -0.518 61.502 62.300 -0.465 0.000 0.928 323 V CB 1.654 33.160 31.823 -0.527 0.000 0.986 323 V HN 0.822 nan 8.190 nan 0.000 0.462 324 S N 4.141 119.660 115.700 -0.301 0.000 2.521 324 S HA 0.704 5.178 4.470 0.006 0.000 0.295 324 S C -0.706 173.798 174.600 -0.160 0.000 1.098 324 S CA -0.881 57.209 58.200 -0.183 0.000 0.999 324 S CB 1.741 64.865 63.200 -0.127 0.000 1.034 324 S HN 0.821 nan 8.310 nan 0.000 0.483 325 N N 0.459 119.091 118.700 -0.113 0.000 2.371 325 N HA 0.276 5.020 4.740 0.006 0.000 0.280 325 N C 0.067 175.544 175.510 -0.054 0.000 1.084 325 N CA -0.653 52.348 53.050 -0.082 0.000 0.892 325 N CB 1.152 39.592 38.487 -0.079 0.000 1.653 325 N HN 0.409 nan 8.380 nan 0.000 0.480 326 K N 1.193 121.570 120.400 -0.038 0.000 2.211 326 K HA -0.031 4.293 4.320 0.006 0.000 0.204 326 K C 0.814 177.403 176.600 -0.019 0.000 1.047 326 K CA 1.429 57.701 56.287 -0.025 0.000 0.935 326 K CB -0.003 32.487 32.500 -0.016 0.000 0.728 326 K HN 0.533 nan 8.250 nan 0.000 0.452 327 A N 0.997 123.807 122.820 -0.016 0.000 2.359 327 A HA 0.153 4.477 4.320 0.006 0.000 0.240 327 A C -0.132 177.441 177.584 -0.018 0.000 1.306 327 A CA -0.038 51.995 52.037 -0.007 0.000 0.898 327 A CB -0.093 18.912 19.000 0.008 0.000 0.956 327 A HN 0.131 nan 8.150 nan 0.000 0.497 328 L N -0.864 120.341 121.223 -0.031 0.000 2.438 328 L HA 0.543 4.887 4.340 0.006 0.000 0.270 328 L C -2.086 174.759 176.870 -0.042 0.000 0.972 328 L CA -1.503 53.312 54.840 -0.041 0.000 0.831 328 L CB 1.899 43.922 42.059 -0.060 0.000 1.273 328 L HN 0.003 nan 8.230 nan 0.000 0.405 329 P HA 0.062 nan 4.420 nan 0.000 0.213 329 P C -0.762 176.511 177.300 -0.045 0.000 1.170 329 P CA 1.005 64.083 63.100 -0.036 0.000 0.893 329 P CB 0.252 31.932 31.700 -0.033 0.000 0.784 330 A N -0.823 121.965 122.820 -0.054 0.000 2.342 330 A HA 0.605 4.929 4.320 0.006 0.000 0.323 330 A C -2.585 174.950 177.584 -0.081 0.000 1.125 330 A CA -1.818 50.181 52.037 -0.064 0.000 0.785 330 A CB 0.246 19.208 19.000 -0.063 0.000 1.221 330 A HN -0.049 nan 8.150 nan 0.000 0.463 331 P HA 0.211 nan 4.420 nan 0.000 0.271 331 P C -0.723 176.499 177.300 -0.131 0.000 1.238 331 P CA 0.052 63.083 63.100 -0.115 0.000 0.794 331 P CB 0.397 32.030 31.700 -0.112 0.000 0.959 332 I N 1.044 121.518 120.570 -0.161 0.000 2.312 332 I HA 0.231 4.405 4.170 0.006 0.000 0.290 332 I C 0.553 176.559 176.117 -0.184 0.000 1.008 332 I CA -0.219 60.980 61.300 -0.169 0.000 1.226 332 I CB 0.833 38.723 38.000 -0.183 0.000 1.371 332 I HN 0.257 nan 8.210 nan 0.000 0.468 333 E N 6.545 126.645 120.200 -0.167 0.000 2.133 333 E HA 0.403 4.757 4.350 0.006 0.000 0.274 333 E C -1.052 175.457 176.600 -0.152 0.000 0.930 333 E CA -0.814 55.483 56.400 -0.171 0.000 0.770 333 E CB 1.258 30.854 29.700 -0.172 0.000 1.104 333 E HN 0.279 nan 8.360 nan 0.000 0.403 334 K N 2.083 122.395 120.400 -0.147 0.000 2.427 334 K HA 0.486 4.809 4.320 0.006 0.000 0.252 334 K C -0.862 175.707 176.600 -0.053 0.000 0.931 334 K CA -0.675 55.545 56.287 -0.111 0.000 0.793 334 K CB 2.187 34.604 32.500 -0.137 0.000 1.211 334 K HN 0.443 nan 8.250 nan 0.000 0.426 335 T N 1.332 115.883 114.554 -0.007 0.000 2.930 335 T HA 0.752 5.105 4.350 0.006 0.000 0.290 335 T C -0.601 174.171 174.700 0.119 0.000 1.052 335 T CA -0.731 61.410 62.100 0.069 0.000 1.017 335 T CB 1.500 70.394 68.868 0.043 0.000 1.137 335 T HN 0.591 nan 8.240 nan 0.000 0.511 336 I N 1.237 121.941 120.570 0.223 0.000 2.743 336 I HA 0.638 4.811 4.170 0.006 0.000 0.292 336 I C -1.107 175.229 176.117 0.366 0.000 1.343 336 I CA 0.148 61.620 61.300 0.288 0.000 1.038 336 I CB 1.752 39.960 38.000 0.346 0.000 1.311 336 I HN 0.913 nan 8.210 nan 0.000 0.426 337 S N 5.218 121.028 115.700 0.184 0.000 2.655 337 S HA 0.472 4.945 4.470 0.006 0.000 0.266 337 S C -1.326 172.923 174.600 -0.585 0.000 1.149 337 S CA -1.026 56.987 58.200 -0.312 0.000 0.818 337 S CB 1.105 64.197 63.200 -0.179 0.000 1.130 337 S HN 0.913 nan 8.310 nan 0.000 0.476 338 K N 0.866 120.605 120.400 -1.102 0.000 2.382 338 K HA 0.502 4.826 4.320 0.006 0.000 0.275 338 K C 0.481 176.935 176.600 -0.244 0.000 1.009 338 K CA 0.095 55.978 56.287 -0.673 0.000 0.970 338 K CB 0.408 32.426 32.500 -0.803 0.000 0.934 338 K HN 0.919 nan 8.250 nan 0.000 0.479 339 A N 4.604 127.362 122.820 -0.103 0.000 2.565 339 A HA -0.007 4.317 4.320 0.006 0.000 0.237 339 A C -0.336 177.295 177.584 0.079 0.000 1.053 339 A CA 0.369 52.395 52.037 -0.018 0.000 0.755 339 A CB 0.022 18.970 19.000 -0.086 0.000 0.980 339 A HN 0.755 nan 8.150 nan 0.000 0.506 340 K N 1.463 121.942 120.400 0.132 0.000 2.312 340 K HA 0.483 4.807 4.320 0.006 0.000 0.287 340 K C 0.317 177.076 176.600 0.264 0.000 1.062 340 K CA 0.758 57.137 56.287 0.153 0.000 0.934 340 K CB 0.760 33.310 32.500 0.083 0.000 1.027 340 K HN 1.145 nan 8.250 nan 0.000 0.478 341 G N 1.915 110.852 108.800 0.228 0.000 2.343 341 G HA2 -0.062 3.902 3.960 0.006 0.000 0.298 341 G HA3 -0.062 3.902 3.960 0.006 0.000 0.298 341 G C -1.527 173.413 174.900 0.067 0.000 1.644 341 G CA -1.055 44.064 45.100 0.033 0.000 0.958 341 G HN 0.282 nan 8.290 nan 0.000 0.702 342 Q N 0.586 120.345 119.800 -0.069 0.000 2.300 342 Q HA 0.235 4.579 4.340 0.006 0.000 0.280 342 Q C -2.030 174.039 176.000 0.116 0.000 1.033 342 Q CA -0.926 54.889 55.803 0.021 0.000 0.903 342 Q CB 0.461 29.190 28.738 -0.016 0.000 1.195 342 Q HN 0.333 nan 8.270 nan 0.000 0.386 343 P HA 0.067 nan 4.420 nan 0.000 0.268 343 P C -0.433 177.036 177.300 0.282 0.000 1.208 343 P CA 0.262 63.563 63.100 0.336 0.000 0.777 343 P CB 0.697 32.539 31.700 0.237 0.000 0.875 344 R N 1.616 122.338 120.500 0.370 0.000 2.538 344 R HA 0.235 4.579 4.340 0.006 0.000 0.292 344 R C -0.344 176.099 176.300 0.239 0.000 1.008 344 R CA -0.718 55.535 56.100 0.255 0.000 0.896 344 R CB 1.885 32.322 30.300 0.227 0.000 1.187 344 R HN 0.549 nan 8.270 nan 0.000 0.440 345 E N 5.600 125.900 120.200 0.167 0.000 2.265 345 E HA 0.123 4.477 4.350 0.006 0.000 0.272 345 E C -1.827 174.802 176.600 0.049 0.000 1.067 345 E CA -1.525 54.949 56.400 0.123 0.000 0.900 345 E CB 0.757 30.520 29.700 0.105 0.000 1.017 345 E HN 0.186 nan 8.360 nan 0.000 0.431 346 P HA -0.039 nan 4.420 nan 0.000 0.269 346 P C -1.043 176.187 177.300 -0.118 0.000 1.215 346 P CA 0.228 63.294 63.100 -0.057 0.000 0.780 346 P CB 0.642 32.182 31.700 -0.267 0.000 0.898 347 Q N 0.691 120.394 119.800 -0.162 0.000 2.325 347 Q HA 0.422 4.766 4.340 0.006 0.000 0.262 347 Q C -0.796 174.829 176.000 -0.626 0.000 0.968 347 Q CA -0.905 54.653 55.803 -0.408 0.000 0.877 347 Q CB 1.816 30.317 28.738 -0.394 0.000 1.253 347 Q HN 0.224 nan 8.270 nan 0.000 0.448 348 V N 4.061 123.589 119.914 -0.644 0.000 2.370 348 V HA 0.355 4.478 4.120 0.006 0.000 0.279 348 V C -1.090 174.662 176.094 -0.571 0.000 1.029 348 V CA -0.598 61.388 62.300 -0.522 0.000 0.870 348 V CB 0.153 31.766 31.823 -0.349 0.000 0.984 348 V HN 0.590 nan 8.190 nan 0.000 0.451 349 Y N 1.907 122.150 120.300 -0.095 0.000 2.391 349 Y HA 0.573 5.128 4.550 0.008 0.000 0.341 349 Y C 0.616 176.488 175.900 -0.047 0.000 0.965 349 Y CA -1.317 56.746 58.100 -0.060 0.000 1.067 349 Y CB 2.109 40.538 38.460 -0.051 0.000 1.199 349 Y HN 0.667 nan 8.280 nan 0.000 0.450 350 T N 1.900 116.546 114.554 0.153 0.000 2.767 350 T HA 0.722 5.076 4.350 0.006 0.000 0.288 350 T C -0.614 174.174 174.700 0.147 0.000 0.963 350 T CA -0.709 61.470 62.100 0.132 0.000 1.019 350 T CB 0.412 69.356 68.868 0.127 0.000 0.923 350 T HN 0.489 nan 8.240 nan 0.000 0.468 351 L N 5.811 127.123 121.223 0.148 0.000 2.280 351 L HA 0.465 4.808 4.340 0.006 0.000 0.287 351 L C -2.019 174.867 176.870 0.027 0.000 1.023 351 L CA -2.455 52.445 54.840 0.101 0.000 0.819 351 L CB 1.863 43.997 42.059 0.124 0.000 1.212 351 L HN 0.467 nan 8.230 nan 0.000 0.420 352 P HA 0.228 nan 4.420 nan 0.000 0.274 352 P C -2.666 174.479 177.300 -0.259 0.000 1.256 352 P CA -1.647 61.343 63.100 -0.185 0.000 0.795 352 P CB -0.111 31.607 31.700 0.029 0.000 1.038 353 P HA 0.022 nan 4.420 nan 0.000 0.271 353 P C 0.291 177.489 177.300 -0.170 0.000 1.220 353 P CA 0.211 63.101 63.100 -0.350 0.000 0.768 353 P CB 0.358 31.743 31.700 -0.525 0.000 0.848 354 S N 2.794 118.428 115.700 -0.109 0.000 2.563 354 S HA -0.008 4.466 4.470 0.006 0.000 0.284 354 S C 1.675 176.254 174.600 -0.035 0.000 1.331 354 S CA -0.283 57.886 58.200 -0.053 0.000 1.047 354 S CB 0.061 63.235 63.200 -0.044 0.000 0.859 354 S HN 0.424 nan 8.310 nan 0.000 0.514 355 R N 2.191 122.687 120.500 -0.006 0.000 2.122 355 R HA -0.181 4.163 4.340 0.006 0.000 0.236 355 R C 1.895 178.194 176.300 -0.001 0.000 1.129 355 R CA 2.615 58.721 56.100 0.010 0.000 0.925 355 R CB -0.629 29.681 30.300 0.016 0.000 0.850 355 R HN 0.830 nan 8.270 nan 0.000 0.431 356 E N -0.218 119.977 120.200 -0.008 0.000 2.394 356 E HA -0.230 4.124 4.350 0.006 0.000 0.202 356 E C 1.492 178.081 176.600 -0.020 0.000 1.029 356 E CA 1.120 57.513 56.400 -0.011 0.000 0.855 356 E CB -0.054 29.638 29.700 -0.013 0.000 0.770 356 E HN 0.462 nan 8.360 nan 0.000 0.527 357 E N -0.179 120.001 120.200 -0.033 0.000 2.474 357 E HA -0.022 4.332 4.350 0.006 0.000 0.194 357 E C 1.017 177.592 176.600 -0.040 0.000 1.041 357 E CA -0.021 56.350 56.400 -0.048 0.000 0.874 357 E CB 0.295 29.946 29.700 -0.081 0.000 0.914 357 E HN 0.152 nan 8.360 nan 0.000 0.498 358 M N 0.497 120.086 119.600 -0.017 0.000 2.682 358 M HA -0.004 4.480 4.480 0.006 0.000 0.235 358 M C 1.469 177.779 176.300 0.016 0.000 1.114 358 M CA 0.776 56.082 55.300 0.011 0.000 1.053 358 M CB -0.418 32.208 32.600 0.045 0.000 1.599 358 M HN -0.086 nan 8.290 nan 0.000 0.520 359 T N 0.928 115.484 114.554 0.003 0.000 3.264 359 T HA 0.150 4.504 4.350 0.006 0.000 0.257 359 T C 0.287 174.986 174.700 -0.000 0.000 0.976 359 T CA -0.002 62.101 62.100 0.005 0.000 0.908 359 T CB -0.033 68.835 68.868 0.001 0.000 1.082 359 T HN 0.075 nan 8.240 nan 0.000 0.567 360 K N 0.110 120.509 120.400 -0.001 0.000 2.439 360 K HA 0.422 4.746 4.320 0.006 0.000 0.260 360 K C 0.417 177.019 176.600 0.003 0.000 1.032 360 K CA -0.817 55.466 56.287 -0.006 0.000 0.882 360 K CB 0.873 33.360 32.500 -0.021 0.000 1.420 360 K HN -0.020 nan 8.250 nan 0.000 0.455 361 N N 0.026 118.726 118.700 0.000 0.000 2.415 361 N HA -0.018 4.725 4.740 0.006 0.000 0.176 361 N C -0.368 175.147 175.510 0.008 0.000 1.042 361 N CA 0.408 53.464 53.050 0.010 0.000 0.902 361 N CB 0.601 39.093 38.487 0.008 0.000 0.986 361 N HN 0.222 nan 8.380 nan 0.000 0.447 362 Q N 1.334 121.126 119.800 -0.013 0.000 2.356 362 Q HA 0.392 4.736 4.340 0.006 0.000 0.270 362 Q C -0.970 174.989 176.000 -0.069 0.000 1.058 362 Q CA -0.633 55.152 55.803 -0.031 0.000 0.802 362 Q CB 3.129 31.844 28.738 -0.038 0.000 1.303 362 Q HN -0.033 nan 8.270 nan 0.000 0.444 363 V N -1.067 118.782 119.914 -0.108 0.000 2.994 363 V HA 0.714 4.838 4.120 0.006 0.000 0.318 363 V C -0.208 175.728 176.094 -0.263 0.000 1.085 363 V CA -0.738 61.446 62.300 -0.195 0.000 0.998 363 V CB 2.012 33.667 31.823 -0.279 0.000 1.063 363 V HN 0.642 nan 8.190 nan 0.000 0.447 364 S N 2.711 118.236 115.700 -0.291 0.000 2.456 364 S HA 0.686 5.160 4.470 0.006 0.000 0.316 364 S C -0.483 173.887 174.600 -0.384 0.000 1.089 364 S CA -0.491 57.530 58.200 -0.298 0.000 1.101 364 S CB 0.762 63.849 63.200 -0.189 0.000 0.995 364 S HN 0.634 nan 8.310 nan 0.000 0.468 365 L N 3.294 124.232 121.223 -0.475 0.000 2.307 365 L HA 0.519 4.863 4.340 0.006 0.000 0.282 365 L C 0.078 176.838 176.870 -0.184 0.000 1.051 365 L CA -0.471 54.105 54.840 -0.440 0.000 0.804 365 L CB 1.489 43.180 42.059 -0.614 0.000 1.197 365 L HN 0.524 nan 8.230 nan 0.000 0.431 366 T N 0.575 115.168 114.554 0.066 0.000 2.855 366 T HA 0.322 4.675 4.350 0.006 0.000 0.281 366 T C -0.746 174.175 174.700 0.369 0.000 1.007 366 T CA -0.476 61.776 62.100 0.253 0.000 1.009 366 T CB 1.896 70.895 68.868 0.219 0.000 0.983 366 T HN 0.633 nan 8.240 nan 0.000 0.455 367 c N 4.742 123.565 118.600 0.372 0.000 2.344 367 c HA 0.710 5.284 4.570 0.006 0.000 0.326 367 c C -0.679 173.405 174.090 -0.009 0.000 1.201 367 c CA -0.935 55.465 56.329 0.119 0.000 1.410 367 c CB -1.002 41.477 42.510 -0.053 0.000 2.070 367 c HN 0.876 nan 8.230 nan 0.000 0.445 368 L N 7.846 128.999 121.223 -0.117 0.000 2.255 368 L HA 0.639 4.983 4.340 0.006 0.000 0.289 368 L C -0.594 176.150 176.870 -0.210 0.000 1.046 368 L CA 0.203 54.823 54.840 -0.366 0.000 0.816 368 L CB 1.170 43.016 42.059 -0.356 0.000 1.197 368 L HN 0.515 nan 8.230 nan 0.000 0.427 369 V N 6.609 126.435 119.914 -0.146 0.000 2.318 369 V HA 0.439 4.563 4.120 0.006 0.000 0.271 369 V C 0.148 176.367 176.094 0.208 0.000 1.030 369 V CA -0.507 61.746 62.300 -0.079 0.000 0.844 369 V CB 0.739 32.450 31.823 -0.187 0.000 1.015 369 V HN 0.878 nan 8.190 nan 0.000 0.460 370 K N 2.922 123.416 120.400 0.157 0.000 2.350 370 K HA 0.813 5.137 4.320 0.006 0.000 0.241 370 K C 0.554 177.309 176.600 0.259 0.000 0.994 370 K CA -0.280 56.172 56.287 0.275 0.000 0.839 370 K CB 1.929 34.515 32.500 0.144 0.000 1.244 370 K HN 0.803 nan 8.250 nan 0.000 0.443 371 G N 1.327 110.231 108.800 0.173 0.000 2.323 371 G HA2 -0.260 3.704 3.960 0.006 0.000 0.292 371 G HA3 -0.260 3.704 3.960 0.006 0.000 0.292 371 G C -0.490 174.498 174.900 0.147 0.000 1.040 371 G CA 0.788 45.949 45.100 0.100 0.000 0.942 371 G HN 0.629 nan 8.290 nan 0.000 0.506 372 F N -1.727 118.277 119.950 0.089 0.000 2.507 372 F HA 0.884 5.415 4.527 0.006 0.000 0.327 372 F C -0.367 175.598 175.800 0.275 0.000 1.068 372 F CA -2.622 55.389 58.000 0.019 0.000 0.965 372 F CB 1.539 40.363 39.000 -0.294 0.000 1.192 372 F HN 0.161 nan 8.300 nan 0.000 0.476 373 Y N 2.207 122.705 120.300 0.329 0.000 2.480 373 Y HA 0.477 5.031 4.550 0.006 0.000 0.329 373 Y C -2.959 173.203 175.900 0.437 0.000 1.127 373 Y CA -2.161 56.163 58.100 0.373 0.000 1.037 373 Y CB 2.441 41.038 38.460 0.227 0.000 1.320 373 Y HN 0.441 nan 8.280 nan 0.000 0.446 374 P HA 0.102 nan 4.420 nan 0.000 0.288 374 P C 0.168 177.434 177.300 -0.056 0.000 1.291 374 P CA 0.507 63.252 63.100 -0.591 0.000 0.766 374 P CB 0.615 32.086 31.700 -0.383 0.000 1.242 375 S N -2.868 112.633 115.700 -0.333 0.000 2.527 375 S HA 0.027 4.501 4.470 0.006 0.000 0.222 375 S C 0.148 174.754 174.600 0.010 0.000 0.985 375 S CA 0.124 58.131 58.200 -0.322 0.000 0.921 375 S CB -1.025 61.479 63.200 -1.161 0.000 0.772 375 S HN 0.285 nan 8.310 nan 0.000 0.529 376 D N 1.656 122.063 120.400 0.012 0.000 2.487 376 D HA 0.516 5.160 4.640 0.006 0.000 0.243 376 D C -0.268 176.078 176.300 0.077 0.000 1.154 376 D CA 0.735 54.754 54.000 0.032 0.000 0.876 376 D CB 0.375 41.200 40.800 0.042 0.000 1.161 376 D HN 0.387 nan 8.370 nan 0.000 0.478 377 I N 0.026 120.603 120.570 0.013 0.000 2.809 377 I HA 0.502 4.675 4.170 0.006 0.000 0.301 377 I C -1.872 174.207 176.117 -0.064 0.000 1.660 377 I CA -0.567 60.714 61.300 -0.032 0.000 0.950 377 I CB 1.283 39.166 38.000 -0.195 0.000 1.388 377 I HN 0.451 nan 8.210 nan 0.000 0.569 378 A N 4.240 127.011 122.820 -0.082 0.000 2.486 378 A HA 0.867 5.190 4.320 0.006 0.000 0.300 378 A C -1.934 175.588 177.584 -0.103 0.000 1.048 378 A CA -0.457 51.546 52.037 -0.056 0.000 0.696 378 A CB 1.989 20.982 19.000 -0.012 0.000 1.278 378 A HN 0.391 nan 8.150 nan 0.000 0.405 379 V N 1.605 121.464 119.914 -0.091 0.000 2.841 379 V HA 0.650 4.774 4.120 0.006 0.000 0.310 379 V C -0.451 175.539 176.094 -0.173 0.000 1.090 379 V CA -0.538 61.652 62.300 -0.184 0.000 0.930 379 V CB 1.845 33.544 31.823 -0.206 0.000 1.014 379 V HN 1.028 nan 8.190 nan 0.000 0.425 380 E N 1.833 121.868 120.200 -0.275 0.000 2.446 380 E HA 0.556 4.910 4.350 0.006 0.000 0.276 380 E C -1.911 174.490 176.600 -0.332 0.000 0.969 380 E CA -0.777 55.496 56.400 -0.211 0.000 0.800 380 E CB 2.807 32.529 29.700 0.036 0.000 1.341 380 E HN 0.536 nan 8.360 nan 0.000 0.460 381 W N 0.502 121.665 121.300 -0.229 0.000 2.882 381 W HA 0.461 5.124 4.660 0.004 0.000 0.345 381 W C -0.366 176.213 176.519 0.101 0.000 1.125 381 W CA -0.215 57.092 57.345 -0.064 0.000 1.167 381 W CB 1.834 31.254 29.460 -0.066 0.000 1.431 381 W HN 0.359 nan 8.180 nan 0.000 0.543 382 E N 0.499 120.942 120.200 0.404 0.000 2.392 382 E HA 0.473 4.827 4.350 0.006 0.000 0.279 382 E C -0.834 175.924 176.600 0.263 0.000 0.964 382 E CA -0.786 55.783 56.400 0.283 0.000 0.777 382 E CB 2.309 32.110 29.700 0.170 0.000 1.249 382 E HN 0.323 nan 8.360 nan 0.000 0.449 383 S N 0.525 116.298 115.700 0.123 0.000 2.801 383 S HA 0.337 4.810 4.470 0.006 0.000 0.312 383 S C 0.015 174.590 174.600 -0.042 0.000 1.112 383 S CA -0.994 57.150 58.200 -0.093 0.000 0.943 383 S CB 0.375 63.446 63.200 -0.215 0.000 1.269 383 S HN 0.511 nan 8.310 nan 0.000 0.558 384 N N 1.582 120.228 118.700 -0.091 0.000 2.014 384 N HA -0.088 4.656 4.740 0.006 0.000 0.265 384 N C 1.352 176.861 175.510 -0.003 0.000 1.300 384 N CA 1.185 54.210 53.050 -0.042 0.000 1.098 384 N CB -1.465 36.992 38.487 -0.050 0.000 1.458 384 N HN 1.240 nan 8.380 nan 0.000 0.480 385 G N 0.100 108.912 108.800 0.019 0.000 2.230 385 G HA2 -0.383 3.580 3.960 0.006 0.000 0.270 385 G HA3 -0.383 3.580 3.960 0.006 0.000 0.270 385 G C 0.149 175.077 174.900 0.048 0.000 0.987 385 G CA 0.987 46.108 45.100 0.036 0.000 0.664 385 G HN 0.643 nan 8.290 nan 0.000 0.539 386 Q N 0.435 120.264 119.800 0.048 0.000 2.222 386 Q HA 0.505 4.849 4.340 0.006 0.000 0.252 386 Q C -2.074 173.991 176.000 0.107 0.000 0.926 386 Q CA -2.183 53.658 55.803 0.063 0.000 0.899 386 Q CB 1.737 30.502 28.738 0.046 0.000 1.250 386 Q HN 0.206 nan 8.270 nan 0.000 0.441 387 P HA 0.046 nan 4.420 nan 0.000 0.285 387 P C -1.205 176.222 177.300 0.213 0.000 1.282 387 P CA 0.038 63.243 63.100 0.175 0.000 0.778 387 P CB 0.532 32.320 31.700 0.146 0.000 1.222 388 E N -0.169 120.202 120.200 0.285 0.000 2.354 388 E HA 0.210 4.564 4.350 0.006 0.000 0.283 388 E C -0.274 176.485 176.600 0.265 0.000 0.938 388 E CA -0.406 56.170 56.400 0.293 0.000 0.777 388 E CB 1.434 31.376 29.700 0.403 0.000 1.222 388 E HN 0.293 nan 8.360 nan 0.000 0.423 389 N N 0.663 119.412 118.700 0.082 0.000 2.397 389 N HA -0.011 4.732 4.740 0.006 0.000 0.190 389 N C 0.331 175.689 175.510 -0.253 0.000 1.099 389 N CA 0.070 53.046 53.050 -0.123 0.000 0.876 389 N CB 0.431 38.871 38.487 -0.078 0.000 1.143 389 N HN 0.414 nan 8.380 nan 0.000 0.468 390 N N 0.909 119.552 118.700 -0.095 0.000 3.103 390 N HA -0.004 4.740 4.740 0.006 0.000 0.305 390 N C -1.177 174.284 175.510 -0.082 0.000 1.232 390 N CA -0.060 52.928 53.050 -0.104 0.000 1.190 390 N CB -0.252 38.201 38.487 -0.055 0.000 1.461 390 N HN 0.249 nan 8.380 nan 0.000 0.538 391 Y N -1.050 119.196 120.300 -0.090 0.000 2.625 391 Y HA 0.630 5.184 4.550 0.007 0.000 0.338 391 Y C -1.537 174.346 175.900 -0.028 0.000 1.123 391 Y CA -1.309 56.714 58.100 -0.129 0.000 1.046 391 Y CB 1.130 39.459 38.460 -0.219 0.000 1.299 391 Y HN -0.226 nan 8.280 nan 0.000 0.464 392 K N 1.148 121.741 120.400 0.322 0.000 2.502 392 K HA 0.564 4.887 4.320 0.006 0.000 0.257 392 K C -1.708 175.068 176.600 0.293 0.000 0.938 392 K CA -0.824 55.609 56.287 0.244 0.000 0.819 392 K CB 2.288 34.847 32.500 0.098 0.000 1.333 392 K HN 0.895 nan 8.250 nan 0.000 0.434 393 T N 0.857 115.563 114.554 0.252 0.000 2.890 393 T HA 0.235 4.589 4.350 0.006 0.000 0.295 393 T C -0.046 174.746 174.700 0.154 0.000 0.993 393 T CA -0.757 61.473 62.100 0.216 0.000 0.979 393 T CB 1.210 70.203 68.868 0.209 0.000 0.967 393 T HN 0.663 nan 8.240 nan 0.000 0.441 394 T N 2.718 117.367 114.554 0.159 0.000 2.906 394 T HA 0.257 4.611 4.350 0.006 0.000 0.320 394 T C -2.145 172.612 174.700 0.095 0.000 1.088 394 T CA -1.125 61.048 62.100 0.122 0.000 1.120 394 T CB -0.064 68.893 68.868 0.148 0.000 1.000 394 T HN 0.307 nan 8.240 nan 0.000 0.550 395 P HA 0.270 nan 4.420 nan 0.000 0.274 395 P C -2.473 174.838 177.300 0.017 0.000 1.237 395 P CA -1.660 61.460 63.100 0.033 0.000 0.793 395 P CB -0.455 31.256 31.700 0.017 0.000 0.977 396 P HA 0.019 nan 4.420 nan 0.000 0.268 396 P C -0.560 176.711 177.300 -0.047 0.000 1.208 396 P CA 0.282 63.388 63.100 0.009 0.000 0.777 396 P CB 0.475 32.118 31.700 -0.095 0.000 0.875 397 V N 3.142 122.945 119.914 -0.186 0.000 2.680 397 V HA 0.192 4.315 4.120 0.006 0.000 0.309 397 V C 0.222 176.274 176.094 -0.070 0.000 1.052 397 V CA -1.019 61.110 62.300 -0.284 0.000 0.908 397 V CB 1.842 33.079 31.823 -0.976 0.000 1.001 397 V HN 0.418 nan 8.190 nan 0.000 0.431 398 L N 4.217 125.428 121.223 -0.021 0.000 2.313 398 L HA 0.430 4.774 4.340 0.006 0.000 0.282 398 L C 0.129 176.922 176.870 -0.128 0.000 1.092 398 L CA 0.633 55.271 54.840 -0.337 0.000 0.831 398 L CB 0.260 42.187 42.059 -0.219 0.000 1.159 398 L HN 0.685 nan 8.230 nan 0.000 0.442 399 D N 2.002 122.321 120.400 -0.135 0.000 2.478 399 D HA 0.205 4.848 4.640 0.006 0.000 0.269 399 D C 0.845 177.125 176.300 -0.033 0.000 1.232 399 D CA -0.068 53.970 54.000 0.063 0.000 1.059 399 D CB 1.803 42.666 40.800 0.105 0.000 1.104 399 D HN 0.664 nan 8.370 nan 0.000 0.566 400 S N -0.071 115.624 115.700 -0.007 0.000 2.368 400 S HA -0.142 4.332 4.470 0.006 0.000 0.224 400 S C 1.184 175.754 174.600 -0.050 0.000 1.029 400 S CA 0.968 59.152 58.200 -0.025 0.000 0.988 400 S CB -0.135 63.056 63.200 -0.016 0.000 0.838 400 S HN 0.458 nan 8.310 nan 0.000 0.462 401 D N 1.060 121.426 120.400 -0.058 0.000 2.078 401 D HA 0.054 4.698 4.640 0.006 0.000 0.193 401 D C 1.590 177.829 176.300 -0.101 0.000 0.990 401 D CA 1.491 55.450 54.000 -0.068 0.000 0.827 401 D CB -0.518 40.245 40.800 -0.061 0.000 0.975 401 D HN 0.559 nan 8.370 nan 0.000 0.451 402 G N -0.455 108.258 108.800 -0.146 0.000 2.789 402 G HA2 -0.066 3.898 3.960 0.006 0.000 0.218 402 G HA3 -0.066 3.898 3.960 0.006 0.000 0.218 402 G C 0.123 174.878 174.900 -0.242 0.000 0.980 402 G CA 0.304 45.287 45.100 -0.195 0.000 0.848 402 G HN 0.509 nan 8.290 nan 0.000 0.591 403 S N -0.407 115.157 115.700 -0.226 0.000 2.730 403 S HA 0.898 5.371 4.470 0.006 0.000 0.284 403 S C -0.271 174.054 174.600 -0.460 0.000 1.153 403 S CA -0.753 57.339 58.200 -0.180 0.000 0.995 403 S CB 1.909 65.067 63.200 -0.070 0.000 1.058 403 S HN 0.203 nan 8.310 nan 0.000 0.552 404 F N 0.011 119.732 119.950 -0.383 0.000 2.631 404 F HA 0.855 5.385 4.527 0.006 0.000 0.350 404 F C -0.185 175.254 175.800 -0.602 0.000 1.080 404 F CA -0.917 56.715 58.000 -0.613 0.000 1.026 404 F CB 1.619 40.017 39.000 -1.003 0.000 1.347 404 F HN 0.817 nan 8.300 nan 0.000 0.501 405 F N 0.312 120.151 119.950 -0.186 0.000 2.858 405 F HA 0.765 5.296 4.527 0.007 0.000 0.319 405 F C -2.278 173.727 175.800 0.342 0.000 1.166 405 F CA -1.587 56.504 58.000 0.153 0.000 0.899 405 F CB 1.066 40.129 39.000 0.104 0.000 1.332 405 F HN 0.502 nan 8.300 nan 0.000 0.461 406 L N -0.982 120.579 121.223 0.564 0.000 3.133 406 L HA 0.752 5.096 4.340 0.006 0.000 0.280 406 L C -2.451 174.648 176.870 0.383 0.000 1.009 406 L CA -1.344 53.745 54.840 0.415 0.000 0.982 406 L CB 0.932 43.153 42.059 0.269 0.000 1.530 406 L HN 0.808 nan 8.230 nan 0.000 0.394 407 Y N -0.774 119.671 120.300 0.242 0.000 2.524 407 Y HA 0.805 5.358 4.550 0.005 0.000 0.347 407 Y C -0.175 175.831 175.900 0.178 0.000 1.005 407 Y CA -0.610 57.615 58.100 0.208 0.000 1.025 407 Y CB 2.551 41.131 38.460 0.200 0.000 1.275 407 Y HN 0.780 nan 8.280 nan 0.000 0.460 408 S N 2.469 118.377 115.700 0.346 0.000 2.561 408 S HA 0.482 4.956 4.470 0.006 0.000 0.303 408 S C -1.256 173.568 174.600 0.374 0.000 1.110 408 S CA -0.838 57.576 58.200 0.356 0.000 1.034 408 S CB 0.547 63.969 63.200 0.371 0.000 1.010 408 S HN 0.606 nan 8.310 nan 0.000 0.482 409 K N 4.726 125.249 120.400 0.204 0.000 2.339 409 K HA 0.508 4.832 4.320 0.006 0.000 0.264 409 K C -1.334 175.131 176.600 -0.225 0.000 0.986 409 K CA -0.744 55.544 56.287 0.002 0.000 0.866 409 K CB 0.842 33.348 32.500 0.010 0.000 1.103 409 K HN 0.498 nan 8.250 nan 0.000 0.441 410 L N 4.172 125.002 121.223 -0.654 0.000 2.275 410 L HA 0.379 4.723 4.340 0.006 0.000 0.288 410 L C -0.955 175.618 176.870 -0.495 0.000 1.046 410 L CA 0.253 54.608 54.840 -0.808 0.000 0.805 410 L CB 1.625 42.678 42.059 -1.678 0.000 1.193 410 L HN 0.656 nan 8.230 nan 0.000 0.426 411 T N 5.157 119.537 114.554 -0.290 0.000 2.743 411 T HA 0.621 4.975 4.350 0.006 0.000 0.292 411 T C -0.402 174.205 174.700 -0.156 0.000 0.972 411 T CA -0.525 61.451 62.100 -0.207 0.000 0.967 411 T CB 0.773 69.565 68.868 -0.126 0.000 0.926 411 T HN 0.513 nan 8.240 nan 0.000 0.459 412 V N -0.274 119.544 119.914 -0.160 0.000 2.876 412 V HA 0.586 4.709 4.120 0.006 0.000 0.312 412 V C -0.784 175.313 176.094 0.006 0.000 1.085 412 V CA -1.611 60.661 62.300 -0.046 0.000 0.945 412 V CB 1.619 33.422 31.823 -0.034 0.000 1.017 412 V HN 0.678 nan 8.190 nan 0.000 0.428 413 D N 2.458 122.894 120.400 0.060 0.000 2.487 413 D HA 0.073 4.716 4.640 0.006 0.000 0.243 413 D C 1.065 177.434 176.300 0.115 0.000 1.154 413 D CA 0.427 54.468 54.000 0.068 0.000 0.876 413 D CB 0.939 41.782 40.800 0.072 0.000 1.161 413 D HN 0.830 nan 8.370 nan 0.000 0.478 414 K N 2.029 122.487 120.400 0.097 0.000 2.242 414 K HA -0.285 4.039 4.320 0.006 0.000 0.206 414 K C 1.710 178.430 176.600 0.199 0.000 1.045 414 K CA 1.658 58.040 56.287 0.157 0.000 0.930 414 K CB 0.029 32.592 32.500 0.105 0.000 0.726 414 K HN 0.544 nan 8.250 nan 0.000 0.462 415 S N 0.481 116.264 115.700 0.138 0.000 2.344 415 S HA -0.185 4.289 4.470 0.006 0.000 0.217 415 S C 1.910 176.593 174.600 0.138 0.000 1.033 415 S CA 0.968 59.236 58.200 0.113 0.000 1.017 415 S CB -0.502 62.745 63.200 0.079 0.000 0.941 415 S HN 0.381 nan 8.310 nan 0.000 0.430 416 R N 0.123 120.727 120.500 0.173 0.000 2.112 416 R HA -0.160 4.184 4.340 0.006 0.000 0.242 416 R C 2.273 178.754 176.300 0.302 0.000 1.137 416 R CA 1.951 58.185 56.100 0.223 0.000 0.944 416 R CB -0.711 29.772 30.300 0.305 0.000 0.857 416 R HN 0.746 nan 8.270 nan 0.000 0.435 417 W N 1.770 123.181 121.300 0.185 0.000 2.335 417 W HA -0.265 4.397 4.660 0.004 0.000 0.311 417 W C 1.511 178.110 176.519 0.132 0.000 1.213 417 W CA 1.478 58.924 57.345 0.169 0.000 1.274 417 W CB -0.133 29.349 29.460 0.036 0.000 1.148 417 W HN 0.241 nan 8.180 nan 0.000 0.498 418 Q N -0.092 119.715 119.800 0.011 0.000 2.378 418 Q HA -0.157 4.187 4.340 0.006 0.000 0.205 418 Q C 2.047 177.986 176.000 -0.101 0.000 0.954 418 Q CA 0.914 56.657 55.803 -0.101 0.000 0.901 418 Q CB -0.156 28.609 28.738 0.046 0.000 0.981 418 Q HN 0.435 nan 8.270 nan 0.000 0.483 419 Q N -0.938 118.834 119.800 -0.047 0.000 2.431 419 Q HA 0.023 4.367 4.340 0.006 0.000 0.210 419 Q C 0.732 176.679 176.000 -0.090 0.000 0.958 419 Q CA 0.463 56.239 55.803 -0.044 0.000 0.957 419 Q CB 0.355 29.090 28.738 -0.005 0.000 1.007 419 Q HN 0.536 nan 8.270 nan 0.000 0.511 420 G N 1.122 109.818 108.800 -0.174 0.000 2.179 420 G HA2 -0.311 3.653 3.960 0.006 0.000 0.260 420 G HA3 -0.311 3.653 3.960 0.006 0.000 0.260 420 G C -0.119 174.679 174.900 -0.169 0.000 0.977 420 G CA 0.124 45.100 45.100 -0.206 0.000 0.641 420 G HN 0.463 nan 8.290 nan 0.000 0.533 421 N N -0.383 118.248 118.700 -0.114 0.000 2.345 421 N HA 0.315 5.058 4.740 0.006 0.000 0.243 421 N C 0.146 175.579 175.510 -0.127 0.000 1.246 421 N CA 0.563 53.527 53.050 -0.143 0.000 0.863 421 N CB 0.876 39.265 38.487 -0.163 0.000 1.096 421 N HN 0.168 nan 8.380 nan 0.000 0.446 422 V N 3.092 122.865 119.914 -0.235 0.000 2.435 422 V HA 0.482 4.606 4.120 0.006 0.000 0.290 422 V C -0.526 175.434 176.094 -0.224 0.000 1.030 422 V CA -0.449 61.816 62.300 -0.059 0.000 0.881 422 V CB 0.384 32.196 31.823 -0.019 0.000 0.983 422 V HN 0.440 nan 8.190 nan 0.000 0.445 423 F N 1.096 121.183 119.950 0.229 0.000 2.618 423 F HA 0.815 5.345 4.527 0.005 0.000 0.332 423 F C 0.389 176.334 175.800 0.243 0.000 1.061 423 F CA -0.989 57.187 58.000 0.294 0.000 0.974 423 F CB 2.167 41.438 39.000 0.452 0.000 1.310 423 F HN 0.331 nan 8.300 nan 0.000 0.491 424 S N -0.097 115.834 115.700 0.384 0.000 2.603 424 S HA 0.449 4.923 4.470 0.006 0.000 0.274 424 S C -1.238 173.209 174.600 -0.256 0.000 1.168 424 S CA -0.979 57.256 58.200 0.058 0.000 0.963 424 S CB 1.112 64.331 63.200 0.031 0.000 1.078 424 S HN 0.860 nan 8.310 nan 0.000 0.477 425 c N 1.820 119.982 118.600 -0.731 0.000 2.369 425 c HA 0.851 5.425 4.570 0.006 0.000 0.358 425 c C 0.422 174.125 174.090 -0.646 0.000 1.274 425 c CA -0.770 54.885 56.329 -1.124 0.000 1.935 425 c CB -0.211 41.269 42.510 -1.717 0.000 2.431 425 c HN 0.700 nan 8.230 nan 0.000 0.545 426 S N 2.552 117.924 115.700 -0.547 0.000 2.442 426 S HA 0.607 5.080 4.470 0.006 0.000 0.297 426 S C -0.274 174.017 174.600 -0.515 0.000 1.131 426 S CA -0.509 57.359 58.200 -0.552 0.000 1.092 426 S CB 1.156 64.181 63.200 -0.290 0.000 0.998 426 S HN 0.757 nan 8.310 nan 0.000 0.478 427 V N 4.826 124.394 119.914 -0.577 0.000 2.448 427 V HA 0.435 4.559 4.120 0.006 0.000 0.295 427 V C -0.287 175.640 176.094 -0.278 0.000 1.025 427 V CA -0.480 61.587 62.300 -0.389 0.000 0.859 427 V CB 1.378 32.979 31.823 -0.370 0.000 0.988 427 V HN 0.864 nan 8.190 nan 0.000 0.431 428 M N 4.978 124.508 119.600 -0.116 0.000 2.167 428 M HA 0.554 5.037 4.480 0.006 0.000 0.333 428 M C -0.954 175.367 176.300 0.035 0.000 1.030 428 M CA -0.321 55.001 55.300 0.036 0.000 0.963 428 M CB 1.362 34.026 32.600 0.107 0.000 1.589 428 M HN 0.838 nan 8.290 nan 0.000 0.431 429 H N 0.495 119.525 119.070 -0.066 0.000 2.996 429 H HA 0.155 4.715 4.556 0.007 0.000 0.368 429 H C 0.326 175.571 175.328 -0.138 0.000 1.185 429 H CA -0.394 55.590 56.048 -0.107 0.000 1.160 429 H CB 1.881 31.577 29.762 -0.110 0.000 1.820 429 H HN 0.781 nan 8.280 nan 0.000 0.547 430 E N 2.957 122.696 120.200 -0.768 0.000 2.038 430 E HA -0.165 4.189 4.350 0.006 0.000 0.195 430 E C 0.872 177.403 176.600 -0.117 0.000 1.000 430 E CA 1.379 57.390 56.400 -0.648 0.000 0.803 430 E CB -0.175 29.228 29.700 -0.495 0.000 0.750 430 E HN 0.587 nan 8.360 nan 0.000 0.448 431 A N 1.270 124.120 122.820 0.050 0.000 2.281 431 A HA 0.221 4.545 4.320 0.006 0.000 0.231 431 A C 0.653 178.424 177.584 0.313 0.000 1.317 431 A CA 0.053 52.265 52.037 0.292 0.000 0.959 431 A CB -0.419 18.816 19.000 0.391 0.000 0.900 431 A HN 0.201 nan 8.150 nan 0.000 0.497 432 L N -2.243 119.162 121.223 0.305 0.000 2.347 432 L HA 0.362 4.706 4.340 0.006 0.000 0.268 432 L C 1.468 178.513 176.870 0.292 0.000 1.019 432 L CA -1.005 53.988 54.840 0.256 0.000 0.806 432 L CB 0.714 42.904 42.059 0.219 0.000 1.339 432 L HN 0.526 nan 8.230 nan 0.000 0.463 433 H N 0.518 119.665 119.070 0.128 0.000 1.619 433 H HA -0.060 4.500 4.556 0.007 0.000 0.280 433 H C 0.493 175.866 175.328 0.075 0.000 1.892 433 H CA 0.912 57.010 56.048 0.083 0.000 1.333 433 H CB 0.292 30.088 29.762 0.056 0.000 1.733 433 H HN 0.603 nan 8.280 nan 0.000 0.485 434 N N 0.303 118.784 118.700 -0.364 0.000 2.931 434 N HA -0.191 4.553 4.740 0.006 0.000 0.213 434 N C -0.708 174.777 175.510 -0.042 0.000 1.412 434 N CA 1.109 53.970 53.050 -0.315 0.000 1.012 434 N CB -0.605 37.736 38.487 -0.243 0.000 1.144 434 N HN 0.542 nan 8.380 nan 0.000 0.453 435 H N -3.218 115.883 119.070 0.052 0.000 2.931 435 H HA -0.243 4.316 4.556 0.006 0.000 0.290 435 H C -1.147 174.294 175.328 0.189 0.000 1.264 435 H CA 0.476 56.579 56.048 0.092 0.000 1.140 435 H CB -1.696 28.096 29.762 0.050 0.000 1.343 435 H HN 0.488 nan 8.280 nan 0.000 0.403 436 Y N -0.217 120.151 120.300 0.113 0.000 2.318 436 Y HA 0.331 4.885 4.550 0.007 0.000 0.317 436 Y C -1.496 174.420 175.900 0.027 0.000 1.290 436 Y CA -0.082 58.045 58.100 0.045 0.000 1.177 436 Y CB 1.336 39.812 38.460 0.028 0.000 1.307 436 Y HN 0.157 nan 8.280 nan 0.000 0.428 437 T N 5.459 119.816 114.554 -0.328 0.000 2.906 437 T HA 0.618 4.971 4.350 0.006 0.000 0.295 437 T C -1.596 172.794 174.700 -0.516 0.000 1.061 437 T CA -0.416 61.534 62.100 -0.250 0.000 1.000 437 T CB 1.696 70.471 68.868 -0.154 0.000 1.103 437 T HN 0.703 nan 8.240 nan 0.000 0.486 438 Q N 2.359 121.987 119.800 -0.287 0.000 2.356 438 Q HA 0.523 4.867 4.340 0.006 0.000 0.270 438 Q C -1.136 174.764 176.000 -0.166 0.000 1.058 438 Q CA -1.176 54.468 55.803 -0.266 0.000 0.802 438 Q CB 1.955 30.631 28.738 -0.104 0.000 1.303 438 Q HN 0.310 nan 8.270 nan 0.000 0.444 439 K N 1.378 121.660 120.400 -0.196 0.000 2.378 439 K HA 0.537 4.860 4.320 0.006 0.000 0.252 439 K C -0.939 175.620 176.600 -0.068 0.000 0.931 439 K CA -0.512 55.703 56.287 -0.120 0.000 0.794 439 K CB 2.265 34.679 32.500 -0.144 0.000 1.181 439 K HN 0.497 nan 8.250 nan 0.000 0.425 440 S N 1.856 117.567 115.700 0.019 0.000 2.608 440 S HA 0.613 5.087 4.470 0.006 0.000 0.291 440 S C -0.321 174.387 174.600 0.180 0.000 1.146 440 S CA -0.776 57.484 58.200 0.101 0.000 1.043 440 S CB 1.107 64.364 63.200 0.094 0.000 1.037 440 S HN 0.365 nan 8.310 nan 0.000 0.520 441 L N 1.894 123.305 121.223 0.314 0.000 2.410 441 L HA 0.654 4.998 4.340 0.006 0.000 0.270 441 L C -0.939 176.240 176.870 0.516 0.000 0.983 441 L CA -0.165 54.933 54.840 0.431 0.000 0.822 441 L CB 1.988 44.359 42.059 0.521 0.000 1.285 441 L HN 0.681 nan 8.230 nan 0.000 0.409 442 S N 2.913 118.858 115.700 0.408 0.000 2.556 442 S HA 0.438 4.912 4.470 0.006 0.000 0.280 442 S C -1.136 173.419 174.600 -0.075 0.000 1.141 442 S CA -0.594 57.647 58.200 0.069 0.000 0.883 442 S CB 2.182 65.399 63.200 0.028 0.000 1.103 442 S HN 0.419 nan 8.310 nan 0.000 0.453 443 L N 2.228 123.094 121.223 -0.596 0.000 2.488 443 L HA 0.974 5.317 4.340 0.006 0.000 0.249 443 L C 0.386 177.150 176.870 -0.177 0.000 1.151 443 L CA 1.282 55.943 54.840 -0.299 0.000 0.806 443 L CB 0.609 42.317 42.059 -0.585 0.000 1.261 443 L HN 1.164 nan 8.230 nan 0.000 0.484 444 S N -0.767 114.886 115.700 -0.078 0.000 2.708 444 S HA 0.599 5.073 4.470 0.006 0.000 0.274 444 S C -2.138 172.456 174.600 -0.009 0.000 0.927 444 S CA -0.006 58.163 58.200 -0.052 0.000 1.002 444 S CB -1.441 61.732 63.200 -0.045 0.000 1.265 444 S HN 1.213 nan 8.310 nan 0.000 0.457 445 P HA 0.000 nan 4.420 nan 0.000 0.216 445 P CA 0.000 nan 63.100 nan 0.000 0.800 445 P CB 0.000 nan 31.700 nan 0.000 0.726