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 1oqo_1_B DATA FIRST_RESID 236 DATA SEQUENCE GGPSVFLFPP KPKDTLMISR TPEVTcVVVD VSHEDPEVKF NWYVDGVEVH DATA SEQUENCE NAKTKPREEQ YNSTYRVVSV LTVLHQDWLN GKEYKcKVSN KALPAPIEKT DATA SEQUENCE ISKAKGQPRE PQVYTLPPSR DELTKNQVSL TcLVKGFYPS DIAVEWESNG DATA SEQUENCE QPENNYKTTP PVLDSDGSFF LYSKLTVDKS RWQQGNVFSc SVMHEALHNH DATA SEQUENCE YTQKSLSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 236 G HA2 0.000 nan 3.960 nan 0.000 0.244 236 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 236 G C 0.000 174.900 174.900 -0.000 0.000 0.946 236 G CA 0.000 45.104 45.100 0.007 0.000 0.502 237 G N -0.213 108.589 108.800 0.003 0.000 2.697 237 G HA2 0.390 4.350 3.960 0.000 0.000 0.686 237 G HA3 0.390 4.350 3.960 0.000 0.000 0.686 237 G C -2.627 172.268 174.900 -0.008 0.000 1.179 237 G CA -0.032 45.063 45.100 -0.008 0.000 0.765 237 G HN 0.900 nan 8.290 nan 0.000 0.649 238 P HA 0.412 nan 4.420 nan 0.000 0.268 238 P C -0.037 177.232 177.300 -0.052 0.000 1.208 238 P CA 0.136 63.228 63.100 -0.014 0.000 0.777 238 P CB 1.154 32.836 31.700 -0.029 0.000 0.875 239 S N 0.183 115.851 115.700 -0.053 0.000 2.648 239 S HA 0.613 5.083 4.470 0.000 0.000 0.305 239 S C -0.463 173.993 174.600 -0.241 0.000 1.094 239 S CA -0.649 57.447 58.200 -0.173 0.000 0.983 239 S CB 1.511 64.608 63.200 -0.173 0.000 1.101 239 S HN 0.242 nan 8.310 nan 0.000 0.514 240 V N 2.106 121.742 119.914 -0.464 0.000 2.789 240 V HA 0.640 4.760 4.120 0.000 0.000 0.311 240 V C -1.678 173.977 176.094 -0.732 0.000 1.073 240 V CA -0.596 61.476 62.300 -0.379 0.000 0.921 240 V CB 1.591 33.284 31.823 -0.218 0.000 1.009 240 V HN 0.802 nan 8.190 nan 0.000 0.426 241 F N 3.527 123.463 119.950 -0.024 0.000 2.547 241 F HA 0.595 5.122 4.527 0.000 0.000 0.316 241 F C -0.314 175.275 175.800 -0.352 0.000 1.121 241 F CA -0.543 57.329 58.000 -0.214 0.000 0.911 241 F CB 1.826 40.714 39.000 -0.187 0.000 1.179 241 F HN 0.168 nan 8.300 nan 0.000 0.443 242 L N 4.180 125.223 121.223 -0.300 0.000 2.287 242 L HA 0.556 4.896 4.340 0.000 0.000 0.287 242 L C -1.380 175.253 176.870 -0.395 0.000 1.022 242 L CA -0.562 54.166 54.840 -0.186 0.000 0.814 242 L CB 1.042 43.089 42.059 -0.021 0.000 1.217 242 L HN 0.497 nan 8.230 nan 0.000 0.420 243 F N 5.245 125.288 119.950 0.156 0.000 2.450 243 F HA 0.548 5.075 4.527 0.000 0.000 0.332 243 F C -1.862 173.941 175.800 0.004 0.000 1.093 243 F CA -2.251 55.794 58.000 0.076 0.000 1.003 243 F CB 1.165 40.184 39.000 0.033 0.000 1.151 243 F HN 0.332 nan 8.300 nan 0.000 0.474 244 P HA 0.233 nan 4.420 nan 0.000 0.278 244 P C -2.702 174.395 177.300 -0.338 0.000 1.258 244 P CA -1.649 61.343 63.100 -0.179 0.000 0.811 244 P CB 0.481 32.143 31.700 -0.064 0.000 1.063 245 P HA 0.118 nan 4.420 nan 0.000 0.272 245 P C -0.343 176.702 177.300 -0.425 0.000 1.240 245 P CA -0.025 62.730 63.100 -0.575 0.000 0.791 245 P CB 0.414 31.634 31.700 -0.801 0.000 0.978 246 K N 2.083 122.302 120.400 -0.300 0.000 2.249 246 K HA 0.166 4.487 4.320 0.000 0.000 0.280 246 K C -1.741 174.730 176.600 -0.214 0.000 1.033 246 K CA -1.719 54.443 56.287 -0.209 0.000 0.946 246 K CB -0.101 32.309 32.500 -0.150 0.000 1.005 246 K HN 0.222 nan 8.250 nan 0.000 0.469 247 P HA -0.257 nan 4.420 nan 0.000 0.217 247 P C 1.165 178.390 177.300 -0.125 0.000 1.158 247 P CA 1.684 64.701 63.100 -0.138 0.000 0.887 247 P CB 0.251 31.895 31.700 -0.093 0.000 0.792 248 K N -0.896 119.448 120.400 -0.093 0.000 2.280 248 K HA -0.162 4.158 4.320 0.000 0.000 0.202 248 K C 1.430 177.996 176.600 -0.056 0.000 1.047 248 K CA 1.502 57.754 56.287 -0.058 0.000 0.942 248 K CB -0.345 32.136 32.500 -0.033 0.000 0.739 248 K HN -0.000 nan 8.250 nan 0.000 0.457 249 D N -0.467 119.869 120.400 -0.108 0.000 2.183 249 D HA -0.088 4.552 4.640 0.000 0.000 0.205 249 D C 1.812 178.012 176.300 -0.167 0.000 0.962 249 D CA 1.683 55.603 54.000 -0.133 0.000 0.849 249 D CB -0.062 40.616 40.800 -0.204 0.000 0.978 249 D HN 0.429 nan 8.370 nan 0.000 0.488 250 T N -1.578 112.857 114.554 -0.198 0.000 3.055 250 T HA 0.051 4.402 4.350 0.000 0.000 0.265 250 T C 2.073 176.816 174.700 0.072 0.000 1.111 250 T CA 0.377 62.384 62.100 -0.155 0.000 1.118 250 T CB -0.197 68.560 68.868 -0.185 0.000 0.909 250 T HN 0.067 nan 8.240 nan 0.000 0.501 251 L N -1.126 120.098 121.223 0.001 0.000 2.354 251 L HA 0.444 4.784 4.340 0.000 0.000 0.212 251 L C 0.773 177.745 176.870 0.171 0.000 1.091 251 L CA 0.150 54.964 54.840 -0.043 0.000 0.828 251 L CB -0.086 41.863 42.059 -0.183 0.000 0.973 251 L HN 0.250 nan 8.230 nan 0.000 0.461 252 M N -0.502 119.198 119.600 0.165 0.000 2.205 252 M HA 0.162 4.642 4.480 0.000 0.000 0.344 252 M C 0.674 177.053 176.300 0.132 0.000 1.085 252 M CA -0.120 55.255 55.300 0.125 0.000 1.001 252 M CB 1.943 34.587 32.600 0.074 0.000 1.626 252 M HN -0.138 nan 8.290 nan 0.000 0.442 253 I N 1.455 121.994 120.570 -0.052 0.000 2.614 253 I HA -0.139 4.031 4.170 0.000 0.000 0.258 253 I C 1.651 177.744 176.117 -0.040 0.000 1.189 253 I CA 1.525 62.672 61.300 -0.256 0.000 1.462 253 I CB -0.050 37.803 38.000 -0.245 0.000 1.092 253 I HN 0.821 nan 8.210 nan 0.000 0.442 254 S N -0.282 115.424 115.700 0.010 0.000 2.423 254 S HA -0.041 4.429 4.470 0.000 0.000 0.231 254 S C 1.417 176.047 174.600 0.051 0.000 1.014 254 S CA 0.509 58.720 58.200 0.017 0.000 0.965 254 S CB -0.317 62.883 63.200 0.001 0.000 0.785 254 S HN 0.349 nan 8.310 nan 0.000 0.495 255 R N 0.916 121.478 120.500 0.103 0.000 2.606 255 R HA 0.511 4.851 4.340 0.000 0.000 0.249 255 R C -0.674 175.676 176.300 0.084 0.000 1.127 255 R CA -0.072 56.069 56.100 0.068 0.000 1.133 255 R CB 0.638 30.952 30.300 0.024 0.000 1.243 255 R HN 0.027 nan 8.270 nan 0.000 0.558 256 T N 3.126 117.653 114.554 -0.046 0.000 3.064 256 T HA 0.290 4.640 4.350 0.000 0.000 0.367 256 T C -2.491 172.068 174.700 -0.235 0.000 1.202 256 T CA -1.382 60.646 62.100 -0.120 0.000 1.133 256 T CB 1.184 70.003 68.868 -0.082 0.000 1.074 256 T HN 0.402 nan 8.240 nan 0.000 0.519 257 P HA 0.273 nan 4.420 nan 0.000 0.272 257 P C -0.545 176.536 177.300 -0.365 0.000 1.223 257 P CA -0.177 62.673 63.100 -0.417 0.000 0.784 257 P CB 0.889 32.257 31.700 -0.552 0.000 0.923 258 E N -0.260 119.715 120.200 -0.375 0.000 2.380 258 E HA 0.440 4.790 4.350 0.000 0.000 0.281 258 E C -1.643 174.750 176.600 -0.344 0.000 0.999 258 E CA -1.112 55.077 56.400 -0.351 0.000 0.800 258 E CB 1.171 30.710 29.700 -0.268 0.000 1.228 258 E HN 0.018 nan 8.360 nan 0.000 0.436 259 V N 1.662 121.372 119.914 -0.341 0.000 2.394 259 V HA 0.421 4.541 4.120 0.000 0.000 0.282 259 V C -0.368 175.728 176.094 0.004 0.000 1.031 259 V CA -0.326 61.876 62.300 -0.163 0.000 0.881 259 V CB 1.563 33.308 31.823 -0.130 0.000 0.982 259 V HN 0.775 nan 8.190 nan 0.000 0.451 260 T N 3.552 118.221 114.554 0.191 0.000 2.779 260 T HA 0.266 4.616 4.350 0.000 0.000 0.280 260 T C -0.452 174.532 174.700 0.472 0.000 0.987 260 T CA -0.284 61.993 62.100 0.294 0.000 0.966 260 T CB 1.146 70.151 68.868 0.229 0.000 0.933 260 T HN 0.733 nan 8.240 nan 0.000 0.442 261 c N 5.273 124.166 118.600 0.487 0.000 2.239 261 c HA 0.649 5.219 4.570 0.000 0.000 0.323 261 c C -0.040 174.291 174.090 0.401 0.000 1.205 261 c CA -0.352 56.206 56.329 0.382 0.000 1.584 261 c CB -1.632 41.026 42.510 0.247 0.000 2.201 261 c HN 0.742 nan 8.230 nan 0.000 0.475 262 V N 7.193 127.370 119.914 0.438 0.000 2.427 262 V HA 0.505 4.625 4.120 0.000 0.000 0.286 262 V C -0.025 176.295 176.094 0.378 0.000 1.034 262 V CA -0.332 62.233 62.300 0.442 0.000 0.893 262 V CB 1.635 33.782 31.823 0.541 0.000 0.982 262 V HN 0.651 nan 8.190 nan 0.000 0.452 263 V N 5.803 125.916 119.914 0.332 0.000 2.495 263 V HA 0.694 4.814 4.120 0.000 0.000 0.298 263 V C -0.007 176.213 176.094 0.210 0.000 1.031 263 V CA -0.424 61.995 62.300 0.197 0.000 0.871 263 V CB 1.737 33.618 31.823 0.095 0.000 0.988 263 V HN 0.787 nan 8.190 nan 0.000 0.432 264 V N 0.334 120.361 119.914 0.188 0.000 3.145 264 V HA 0.736 4.856 4.120 0.000 0.000 0.311 264 V C 0.058 176.240 176.094 0.146 0.000 1.238 264 V CA -0.896 61.523 62.300 0.198 0.000 1.066 264 V CB 1.709 33.690 31.823 0.264 0.000 1.144 264 V HN 0.705 nan 8.190 nan 0.000 0.465 265 D N -0.462 120.027 120.400 0.148 0.000 2.737 265 D HA -0.140 4.500 4.640 0.000 0.000 0.233 265 D C -0.110 176.255 176.300 0.108 0.000 1.155 265 D CA 1.040 55.114 54.000 0.122 0.000 0.667 265 D CB -1.135 39.725 40.800 0.099 0.000 1.060 265 D HN 0.613 nan 8.370 nan 0.000 0.427 266 V N 1.105 121.103 119.914 0.140 0.000 2.455 266 V HA 0.122 4.242 4.120 0.000 0.000 0.273 266 V C 1.025 177.186 176.094 0.111 0.000 1.045 266 V CA -0.125 62.232 62.300 0.095 0.000 0.976 266 V CB 1.489 33.368 31.823 0.093 0.000 0.993 266 V HN 0.436 nan 8.190 nan 0.000 0.475 267 S N 5.144 120.874 115.700 0.050 0.000 2.593 267 S HA -0.117 4.353 4.470 0.000 0.000 0.300 267 S C 1.327 175.958 174.600 0.051 0.000 1.267 267 S CA 0.203 58.443 58.200 0.066 0.000 1.065 267 S CB 0.098 63.313 63.200 0.024 0.000 0.807 267 S HN 0.842 nan 8.310 nan 0.000 0.499 268 H N 3.342 122.461 119.070 0.081 0.000 2.456 268 H HA -0.067 4.489 4.556 0.000 0.000 0.296 268 H C 1.360 176.679 175.328 -0.015 0.000 1.079 268 H CA 2.271 58.382 56.048 0.104 0.000 1.322 268 H CB 0.305 30.166 29.762 0.164 0.000 1.388 268 H HN 0.834 nan 8.280 nan 0.000 0.538 269 E N 0.194 120.456 120.200 0.104 0.000 2.057 269 E HA -0.019 4.331 4.350 0.000 0.000 0.190 269 E C 0.276 176.854 176.600 -0.036 0.000 0.969 269 E CA 0.750 57.175 56.400 0.043 0.000 0.812 269 E CB 0.209 29.934 29.700 0.042 0.000 0.777 269 E HN 0.312 nan 8.360 nan 0.000 0.455 270 D N 1.413 121.784 120.400 -0.048 0.000 2.638 270 D HA 0.106 4.746 4.640 0.000 0.000 0.245 270 D C -2.046 174.176 176.300 -0.131 0.000 1.176 270 D CA -1.208 52.746 54.000 -0.076 0.000 0.996 270 D CB 1.000 41.770 40.800 -0.051 0.000 1.012 270 D HN 0.069 nan 8.370 nan 0.000 0.515 271 P HA 0.026 nan 4.420 nan 0.000 0.262 271 P C -0.034 177.136 177.300 -0.216 0.000 1.304 271 P CA -0.044 62.863 63.100 -0.321 0.000 0.859 271 P CB 0.147 31.438 31.700 -0.681 0.000 1.310 272 E N 0.852 120.965 120.200 -0.146 0.000 2.220 272 E HA 0.249 4.599 4.350 0.000 0.000 0.272 272 E C -0.893 175.643 176.600 -0.107 0.000 1.099 272 E CA -0.168 56.171 56.400 -0.101 0.000 0.907 272 E CB 0.149 29.805 29.700 -0.073 0.000 1.022 272 E HN -0.158 nan 8.360 nan 0.000 0.428 273 V N 5.901 125.752 119.914 -0.104 0.000 2.604 273 V HA 0.396 4.516 4.120 0.000 0.000 0.305 273 V C -0.284 175.704 176.094 -0.178 0.000 1.043 273 V CA -0.832 61.355 62.300 -0.189 0.000 0.888 273 V CB 1.887 33.568 31.823 -0.238 0.000 0.995 273 V HN 0.580 nan 8.190 nan 0.000 0.429 274 K N 4.129 124.375 120.400 -0.256 0.000 2.507 274 K HA 0.549 4.869 4.320 0.000 0.000 0.252 274 K C -1.792 174.692 176.600 -0.194 0.000 0.943 274 K CA -0.404 55.814 56.287 -0.115 0.000 0.808 274 K CB 1.489 33.969 32.500 -0.033 0.000 1.142 274 K HN 0.448 nan 8.250 nan 0.000 0.426 275 F N 1.852 121.796 119.950 -0.010 0.000 2.397 275 F HA 0.411 4.938 4.527 0.000 0.000 0.331 275 F C 0.232 175.985 175.800 -0.078 0.000 1.090 275 F CA -0.643 57.312 58.000 -0.075 0.000 1.065 275 F CB 1.209 40.189 39.000 -0.033 0.000 1.184 275 F HN 0.452 nan 8.300 nan 0.000 0.499 276 N N 0.985 119.676 118.700 -0.015 0.000 2.295 276 N HA 0.452 5.192 4.740 0.000 0.000 0.293 276 N C -1.988 173.306 175.510 -0.360 0.000 1.040 276 N CA -0.609 52.357 53.050 -0.140 0.000 0.840 276 N CB 1.437 39.885 38.487 -0.065 0.000 1.468 276 N HN 0.475 nan 8.380 nan 0.000 0.478 277 W N 1.968 122.977 121.300 -0.484 0.000 2.702 277 W HA 0.518 5.178 4.660 0.000 0.000 0.331 277 W C -1.024 175.106 176.519 -0.649 0.000 1.049 277 W CA -0.439 56.691 57.345 -0.359 0.000 1.230 277 W CB 1.013 30.390 29.460 -0.139 0.000 1.408 277 W HN 0.380 nan 8.180 nan 0.000 0.492 278 Y N 1.210 121.672 120.300 0.270 0.000 2.477 278 Y HA 0.652 5.202 4.550 0.000 0.000 0.347 278 Y C -0.471 175.510 175.900 0.135 0.000 0.981 278 Y CA -1.618 56.563 58.100 0.134 0.000 1.033 278 Y CB 1.480 39.973 38.460 0.055 0.000 1.245 278 Y HN -0.035 nan 8.280 nan 0.000 0.455 279 V N 2.747 122.770 119.914 0.181 0.000 2.350 279 V HA 0.264 4.385 4.120 0.000 0.000 0.285 279 V C -0.665 175.401 176.094 -0.046 0.000 1.014 279 V CA -0.924 61.365 62.300 -0.018 0.000 0.831 279 V CB 1.021 32.832 31.823 -0.021 0.000 1.000 279 V HN 0.914 nan 8.190 nan 0.000 0.433 280 D N 4.656 124.991 120.400 -0.108 0.000 2.699 280 D HA -0.184 4.456 4.640 0.000 0.000 0.239 280 D C 1.288 177.576 176.300 -0.019 0.000 1.136 280 D CA 1.898 55.849 54.000 -0.081 0.000 0.668 280 D CB -0.999 39.744 40.800 -0.094 0.000 1.060 280 D HN 1.273 nan 8.370 nan 0.000 0.429 281 G N -2.435 106.374 108.800 0.015 0.000 2.454 281 G HA2 -0.361 3.599 3.960 0.000 0.000 0.225 281 G HA3 -0.361 3.599 3.960 0.000 0.000 0.225 281 G C 0.432 175.403 174.900 0.120 0.000 1.138 281 G CA 0.174 45.280 45.100 0.010 0.000 0.667 281 G HN 0.793 nan 8.290 nan 0.000 0.512 282 V N 2.106 122.099 119.914 0.132 0.000 2.555 282 V HA 0.492 4.612 4.120 0.000 0.000 0.286 282 V C 0.807 177.031 176.094 0.216 0.000 1.044 282 V CA -0.069 62.331 62.300 0.166 0.000 1.026 282 V CB 1.504 33.382 31.823 0.092 0.000 0.981 282 V HN 0.540 nan 8.190 nan 0.000 0.480 283 E N 3.016 123.342 120.200 0.210 0.000 2.404 283 E HA 0.428 4.778 4.350 0.000 0.000 0.261 283 E C -0.607 175.885 176.600 -0.180 0.000 1.074 283 E CA -0.330 56.005 56.400 -0.109 0.000 0.917 283 E CB 1.230 30.810 29.700 -0.201 0.000 0.965 283 E HN 0.702 nan 8.360 nan 0.000 0.433 284 V N 0.969 120.671 119.914 -0.352 0.000 3.049 284 V HA 0.393 4.514 4.120 0.000 0.000 0.309 284 V C -0.420 175.408 176.094 -0.443 0.000 1.148 284 V CA -0.733 61.425 62.300 -0.237 0.000 0.990 284 V CB 1.948 33.738 31.823 -0.053 0.000 1.039 284 V HN 0.848 nan 8.190 nan 0.000 0.430 285 H N 2.371 121.442 119.070 0.001 0.000 2.510 285 H HA 0.304 4.860 4.556 0.000 0.000 0.266 285 H C 0.108 175.422 175.328 -0.023 0.000 1.146 285 H CA 0.152 56.202 56.048 0.003 0.000 0.993 285 H CB 0.310 30.078 29.762 0.010 0.000 1.727 285 H HN 0.859 nan 8.280 nan 0.000 0.590 286 N N 0.787 119.490 118.700 0.005 0.000 2.235 286 N HA 0.171 4.911 4.740 0.000 0.000 0.209 286 N C 0.749 176.181 175.510 -0.131 0.000 1.122 286 N CA -0.111 52.914 53.050 -0.042 0.000 0.845 286 N CB 1.011 39.470 38.487 -0.047 0.000 1.004 286 N HN 0.067 nan 8.380 nan 0.000 0.499 287 A N 1.490 124.196 122.820 -0.190 0.000 2.386 287 A HA 0.282 4.603 4.320 0.000 0.000 0.246 287 A C 0.090 177.579 177.584 -0.158 0.000 1.089 287 A CA 0.154 52.004 52.037 -0.312 0.000 0.790 287 A CB 0.328 19.076 19.000 -0.419 0.000 1.042 287 A HN 0.217 nan 8.150 nan 0.000 0.497 288 K N 0.525 120.822 120.400 -0.171 0.000 2.559 288 K HA 0.398 4.719 4.320 0.000 0.000 0.249 288 K C -1.046 175.487 176.600 -0.113 0.000 0.958 288 K CA 0.032 56.254 56.287 -0.107 0.000 0.901 288 K CB 1.698 34.137 32.500 -0.103 0.000 1.124 288 K HN 0.667 nan 8.250 nan 0.000 0.437 289 T N 3.016 117.520 114.554 -0.084 0.000 2.806 289 T HA 0.291 4.641 4.350 0.000 0.000 0.290 289 T C -0.286 174.396 174.700 -0.030 0.000 0.966 289 T CA -0.466 61.568 62.100 -0.110 0.000 1.060 289 T CB 0.669 69.494 68.868 -0.072 0.000 0.927 289 T HN 0.282 nan 8.240 nan 0.000 0.485 290 K N 3.262 123.650 120.400 -0.019 0.000 2.087 290 K HA 0.436 4.756 4.320 0.000 0.000 0.255 290 K C -2.449 174.193 176.600 0.070 0.000 0.988 290 K CA -1.951 54.349 56.287 0.022 0.000 0.915 290 K CB 0.529 33.039 32.500 0.018 0.000 1.043 290 K HN 0.290 nan 8.250 nan 0.000 0.457 291 P HA 0.020 nan 4.420 nan 0.000 0.271 291 P C -0.941 176.432 177.300 0.122 0.000 1.226 291 P CA -0.311 62.843 63.100 0.090 0.000 0.765 291 P CB 0.432 32.172 31.700 0.067 0.000 0.835 292 R N 1.811 122.413 120.500 0.171 0.000 2.678 292 R HA 0.133 4.473 4.340 0.000 0.000 0.264 292 R C -0.163 176.266 176.300 0.214 0.000 0.995 292 R CA 0.103 56.354 56.100 0.253 0.000 1.098 292 R CB 0.113 30.639 30.300 0.376 0.000 0.949 292 R HN 0.316 nan 8.270 nan 0.000 0.422 293 E N 2.198 122.478 120.200 0.133 0.000 2.165 293 E HA 0.138 4.488 4.350 0.000 0.000 0.266 293 E C -0.951 175.514 176.600 -0.226 0.000 0.889 293 E CA -0.704 55.687 56.400 -0.015 0.000 0.756 293 E CB 1.543 31.249 29.700 0.010 0.000 1.131 293 E HN 0.520 nan 8.360 nan 0.000 0.411 294 E N 2.894 122.855 120.200 -0.398 0.000 2.328 294 E HA -0.007 4.343 4.350 0.000 0.000 0.265 294 E C 0.199 176.662 176.600 -0.228 0.000 1.057 294 E CA -0.141 55.915 56.400 -0.573 0.000 0.916 294 E CB 0.650 30.102 29.700 -0.414 0.000 0.993 294 E HN 0.252 nan 8.360 nan 0.000 0.446 295 Q N 1.267 120.964 119.800 -0.171 0.000 2.500 295 Q HA -0.053 4.287 4.340 0.000 0.000 0.215 295 Q C 0.782 176.809 176.000 0.046 0.000 1.062 295 Q CA 0.262 56.058 55.803 -0.012 0.000 0.996 295 Q CB 0.161 28.919 28.738 0.032 0.000 1.239 295 Q HN 0.708 nan 8.270 nan 0.000 0.578 296 Y N 1.155 121.434 120.300 -0.034 0.000 2.420 296 Y HA -0.060 4.490 4.550 0.000 0.000 0.292 296 Y C 1.147 177.040 175.900 -0.012 0.000 1.119 296 Y CA 1.182 59.268 58.100 -0.023 0.000 1.229 296 Y CB 0.235 38.684 38.460 -0.018 0.000 1.026 296 Y HN 0.631 nan 8.280 nan 0.000 0.554 297 N N 0.254 118.947 118.700 -0.011 0.000 2.416 297 N HA -0.041 4.699 4.740 0.000 0.000 0.215 297 N C 0.133 175.590 175.510 -0.088 0.000 1.208 297 N CA 0.850 53.821 53.050 -0.132 0.000 0.834 297 N CB -0.434 38.103 38.487 0.084 0.000 1.072 297 N HN 0.270 nan 8.380 nan 0.000 0.472 298 S N -1.384 114.258 115.700 -0.098 0.000 3.533 298 S HA -0.183 4.287 4.470 0.000 0.000 0.347 298 S C 0.242 174.897 174.600 0.090 0.000 1.101 298 S CA 1.206 59.392 58.200 -0.024 0.000 1.009 298 S CB -1.945 61.211 63.200 -0.074 0.000 0.916 298 S HN 0.926 nan 8.310 nan 0.000 0.496 299 T N -2.249 112.352 114.554 0.078 0.000 2.807 299 T HA 0.793 5.143 4.350 0.000 0.000 0.277 299 T C -0.462 174.293 174.700 0.091 0.000 1.006 299 T CA -0.746 61.445 62.100 0.152 0.000 1.006 299 T CB 1.287 70.230 68.868 0.126 0.000 1.274 299 T HN 0.089 nan 8.240 nan 0.000 0.569 300 Y N -0.466 119.873 120.300 0.065 0.000 2.602 300 Y HA 0.743 5.293 4.550 0.000 0.000 0.330 300 Y C 0.598 176.540 175.900 0.069 0.000 1.114 300 Y CA -1.076 57.050 58.100 0.043 0.000 1.182 300 Y CB 1.921 40.379 38.460 -0.003 0.000 1.305 300 Y HN 0.675 nan 8.280 nan 0.000 0.502 301 R N 1.301 121.941 120.500 0.234 0.000 2.515 301 R HA 0.676 5.016 4.340 0.000 0.000 0.291 301 R C -2.475 173.962 176.300 0.229 0.000 1.046 301 R CA -0.523 55.695 56.100 0.198 0.000 0.914 301 R CB 1.367 31.745 30.300 0.131 0.000 1.191 301 R HN 0.511 nan 8.270 nan 0.000 0.435 302 V N 4.615 124.683 119.914 0.257 0.000 2.483 302 V HA 0.491 4.611 4.120 0.000 0.000 0.297 302 V C -0.453 175.875 176.094 0.391 0.000 1.027 302 V CA -0.824 61.666 62.300 0.316 0.000 0.855 302 V CB 1.845 33.881 31.823 0.355 0.000 0.995 302 V HN 0.441 nan 8.190 nan 0.000 0.424 303 V N 3.189 123.252 119.914 0.250 0.000 2.555 303 V HA 0.674 4.794 4.120 0.000 0.000 0.302 303 V C -0.031 175.999 176.094 -0.105 0.000 1.038 303 V CA -0.256 62.131 62.300 0.144 0.000 0.887 303 V CB 2.152 34.037 31.823 0.103 0.000 0.991 303 V HN 0.880 nan 8.190 nan 0.000 0.434 304 S N 3.211 118.740 115.700 -0.285 0.000 2.500 304 S HA 0.793 5.263 4.470 0.000 0.000 0.301 304 S C -1.104 173.469 174.600 -0.045 0.000 1.092 304 S CA -0.457 57.491 58.200 -0.420 0.000 1.030 304 S CB 1.669 64.224 63.200 -1.074 0.000 1.031 304 S HN 0.474 nan 8.310 nan 0.000 0.483 305 V N 5.295 125.132 119.914 -0.127 0.000 2.444 305 V HA 0.546 4.666 4.120 0.000 0.000 0.294 305 V C -0.684 175.161 176.094 -0.415 0.000 1.022 305 V CA -0.733 61.457 62.300 -0.183 0.000 0.850 305 V CB 1.337 33.073 31.823 -0.144 0.000 0.992 305 V HN 0.790 nan 8.190 nan 0.000 0.426 306 L N 4.756 125.572 121.223 -0.677 0.000 2.280 306 L HA 0.579 4.919 4.340 0.000 0.000 0.287 306 L C 0.471 177.028 176.870 -0.522 0.000 1.023 306 L CA 0.573 54.899 54.840 -0.857 0.000 0.819 306 L CB 1.649 42.741 42.059 -1.612 0.000 1.212 306 L HN 0.701 nan 8.230 nan 0.000 0.420 307 T N 4.467 118.803 114.554 -0.363 0.000 2.919 307 T HA 0.486 4.836 4.350 0.000 0.000 0.302 307 T C -0.180 174.377 174.700 -0.238 0.000 1.031 307 T CA 0.094 62.034 62.100 -0.266 0.000 1.127 307 T CB 0.859 69.619 68.868 -0.180 0.000 0.952 307 T HN 0.556 nan 8.240 nan 0.000 0.540 308 V N 1.437 121.212 119.914 -0.230 0.000 3.126 308 V HA 0.741 4.861 4.120 0.000 0.000 0.314 308 V C -1.133 174.936 176.094 -0.042 0.000 1.138 308 V CA -1.324 60.899 62.300 -0.129 0.000 1.034 308 V CB 1.624 33.289 31.823 -0.263 0.000 1.075 308 V HN 0.474 nan 8.190 nan 0.000 0.442 309 L N 2.165 123.451 121.223 0.104 0.000 2.305 309 L HA 0.494 4.834 4.340 0.000 0.000 0.281 309 L C 1.330 178.339 176.870 0.231 0.000 1.085 309 L CA 0.212 55.163 54.840 0.184 0.000 0.813 309 L CB 0.204 42.370 42.059 0.180 0.000 1.157 309 L HN 0.853 nan 8.230 nan 0.000 0.436 310 H N 1.150 120.273 119.070 0.088 0.000 2.357 310 H HA -0.214 4.342 4.556 0.000 0.000 0.296 310 H C 1.543 176.971 175.328 0.168 0.000 1.108 310 H CA 2.052 58.167 56.048 0.113 0.000 1.273 310 H CB -0.091 29.718 29.762 0.077 0.000 1.367 310 H HN 0.627 nan 8.280 nan 0.000 0.498 311 Q N 0.276 120.242 119.800 0.277 0.000 2.079 311 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 311 Q C 1.769 177.877 176.000 0.180 0.000 0.974 311 Q CA 1.400 57.317 55.803 0.190 0.000 0.840 311 Q CB -0.063 28.752 28.738 0.128 0.000 0.898 311 Q HN 0.418 nan 8.270 nan 0.000 0.430 312 D N -0.137 120.388 120.400 0.209 0.000 2.116 312 D HA -0.186 4.454 4.640 0.000 0.000 0.193 312 D C 1.248 177.701 176.300 0.256 0.000 0.998 312 D CA 0.923 55.051 54.000 0.214 0.000 0.836 312 D CB -0.375 40.600 40.800 0.292 0.000 0.951 312 D HN 0.369 nan 8.370 nan 0.000 0.449 313 W N 1.221 122.647 121.300 0.209 0.000 2.378 313 W HA -0.117 4.543 4.660 -0.000 0.000 0.313 313 W C 1.864 178.451 176.519 0.114 0.000 1.197 313 W CA 0.731 58.193 57.345 0.195 0.000 1.304 313 W CB -0.529 28.961 29.460 0.051 0.000 1.148 313 W HN -0.012 nan 8.180 nan 0.000 0.494 314 L N 1.152 122.487 121.223 0.187 0.000 2.191 314 L HA -0.227 4.114 4.340 0.000 0.000 0.212 314 L C 1.547 178.411 176.870 -0.010 0.000 1.103 314 L CA 1.116 56.010 54.840 0.090 0.000 0.769 314 L CB -0.881 41.276 42.059 0.163 0.000 0.908 314 L HN -0.071 nan 8.230 nan 0.000 0.438 315 N N 0.155 118.856 118.700 0.001 0.000 2.314 315 N HA 0.068 4.809 4.740 0.000 0.000 0.200 315 N C 1.179 176.644 175.510 -0.076 0.000 1.135 315 N CA 0.852 53.893 53.050 -0.015 0.000 0.835 315 N CB 0.662 39.162 38.487 0.021 0.000 0.989 315 N HN 0.349 nan 8.380 nan 0.000 0.478 316 G N 0.707 109.402 108.800 -0.176 0.000 2.153 316 G HA2 -0.326 3.634 3.960 0.000 0.000 0.252 316 G HA3 -0.326 3.634 3.960 0.000 0.000 0.252 316 G C 0.339 175.105 174.900 -0.223 0.000 0.994 316 G CA 0.241 45.202 45.100 -0.232 0.000 0.698 316 G HN 0.282 nan 8.290 nan 0.000 0.521 317 K N 0.380 120.660 120.400 -0.200 0.000 2.380 317 K HA 0.454 4.775 4.320 0.000 0.000 0.267 317 K C 0.584 176.941 176.600 -0.405 0.000 0.990 317 K CA 0.255 56.380 56.287 -0.270 0.000 0.946 317 K CB 0.349 32.692 32.500 -0.262 0.000 0.937 317 K HN 0.395 nan 8.250 nan 0.000 0.491 318 E N 1.404 121.352 120.200 -0.419 0.000 2.166 318 E HA 0.243 4.593 4.350 0.000 0.000 0.275 318 E C -1.347 175.022 176.600 -0.386 0.000 0.941 318 E CA -0.562 55.669 56.400 -0.282 0.000 0.784 318 E CB 0.658 30.279 29.700 -0.131 0.000 1.115 318 E HN 0.356 nan 8.360 nan 0.000 0.399 319 Y N 2.572 122.979 120.300 0.178 0.000 2.328 319 Y HA 0.340 4.890 4.550 0.000 0.000 0.336 319 Y C 0.065 176.134 175.900 0.282 0.000 0.960 319 Y CA -0.781 57.498 58.100 0.300 0.000 1.134 319 Y CB 1.410 40.114 38.460 0.406 0.000 1.166 319 Y HN 0.204 nan 8.280 nan 0.000 0.464 320 K N 3.472 124.110 120.400 0.398 0.000 2.345 320 K HA 0.600 4.920 4.320 0.000 0.000 0.255 320 K C -1.479 175.171 176.600 0.083 0.000 0.934 320 K CA -0.525 55.897 56.287 0.225 0.000 0.801 320 K CB 1.584 34.182 32.500 0.164 0.000 1.137 320 K HN 0.845 nan 8.250 nan 0.000 0.424 321 c N 4.600 123.062 118.600 -0.229 0.000 2.355 321 c HA 0.532 5.103 4.570 0.000 0.000 0.332 321 c C -0.769 173.158 174.090 -0.272 0.000 1.255 321 c CA -0.605 55.316 56.329 -0.680 0.000 1.792 321 c CB 0.369 42.341 42.510 -0.896 0.000 2.300 321 c HN 0.858 nan 8.230 nan 0.000 0.515 322 K N 5.187 125.463 120.400 -0.206 0.000 2.413 322 K HA 0.620 4.940 4.320 0.000 0.000 0.257 322 K C -1.584 174.928 176.600 -0.146 0.000 0.946 322 K CA -0.325 55.916 56.287 -0.077 0.000 0.823 322 K CB 1.687 34.258 32.500 0.117 0.000 1.109 322 K HN 0.645 nan 8.250 nan 0.000 0.427 323 V N 3.134 122.936 119.914 -0.187 0.000 2.384 323 V HA 0.316 4.436 4.120 0.000 0.000 0.287 323 V C -0.512 175.448 176.094 -0.222 0.000 1.020 323 V CA -0.769 61.355 62.300 -0.293 0.000 0.850 323 V CB 1.564 33.173 31.823 -0.357 0.000 0.987 323 V HN 0.753 nan 8.190 nan 0.000 0.436 324 S N 5.193 120.761 115.700 -0.219 0.000 2.449 324 S HA 0.564 5.034 4.470 0.000 0.000 0.310 324 S C -0.442 174.064 174.600 -0.158 0.000 1.096 324 S CA -0.775 57.336 58.200 -0.147 0.000 1.095 324 S CB 1.162 64.305 63.200 -0.094 0.000 1.007 324 S HN 0.824 nan 8.310 nan 0.000 0.474 325 N N 1.314 119.938 118.700 -0.127 0.000 2.264 325 N HA 0.212 4.953 4.740 0.000 0.000 0.288 325 N C 0.165 175.628 175.510 -0.079 0.000 1.094 325 N CA -0.572 52.411 53.050 -0.112 0.000 0.817 325 N CB 1.244 39.660 38.487 -0.120 0.000 1.604 325 N HN 0.226 nan 8.380 nan 0.000 0.473 326 K N 1.538 121.898 120.400 -0.067 0.000 2.077 326 K HA -0.147 4.173 4.320 0.000 0.000 0.213 326 K C 1.483 178.057 176.600 -0.043 0.000 1.051 326 K CA 2.123 58.381 56.287 -0.049 0.000 0.929 326 K CB -0.267 32.206 32.500 -0.044 0.000 0.715 326 K HN 0.602 nan 8.250 nan 0.000 0.451 327 A N 0.376 123.169 122.820 -0.045 0.000 2.250 327 A HA 0.060 4.380 4.320 0.000 0.000 0.208 327 A C -0.221 177.339 177.584 -0.040 0.000 1.254 327 A CA 0.341 52.357 52.037 -0.035 0.000 0.858 327 A CB -0.322 18.661 19.000 -0.029 0.000 0.820 327 A HN 0.038 nan 8.150 nan 0.000 0.484 328 L N -0.077 121.117 121.223 -0.048 0.000 2.346 328 L HA 0.432 4.772 4.340 0.000 0.000 0.276 328 L C -1.239 175.605 176.870 -0.043 0.000 1.006 328 L CA -1.889 52.920 54.840 -0.051 0.000 0.817 328 L CB 1.544 43.562 42.059 -0.068 0.000 1.272 328 L HN 0.015 nan 8.230 nan 0.000 0.421 329 P HA 0.007 nan 4.420 nan 0.000 0.214 329 P C -0.186 177.092 177.300 -0.036 0.000 1.162 329 P CA 0.848 63.928 63.100 -0.033 0.000 0.879 329 P CB 0.588 32.270 31.700 -0.030 0.000 0.786 330 A N -0.700 122.094 122.820 -0.042 0.000 2.469 330 A HA 0.688 5.009 4.320 0.000 0.000 0.299 330 A C -2.807 174.742 177.584 -0.058 0.000 1.098 330 A CA -1.878 50.132 52.037 -0.045 0.000 0.737 330 A CB 0.439 19.413 19.000 -0.042 0.000 1.312 330 A HN -0.092 nan 8.150 nan 0.000 0.414 331 P HA 0.308 nan 4.420 nan 0.000 0.270 331 P C -0.766 176.483 177.300 -0.085 0.000 1.223 331 P CA 0.101 63.155 63.100 -0.077 0.000 0.785 331 P CB 0.364 32.026 31.700 -0.063 0.000 0.923 332 I N 1.549 122.054 120.570 -0.108 0.000 2.385 332 I HA 0.244 4.414 4.170 0.000 0.000 0.294 332 I C 0.720 176.769 176.117 -0.113 0.000 0.988 332 I CA -0.286 60.945 61.300 -0.114 0.000 1.265 332 I CB 0.937 38.853 38.000 -0.140 0.000 1.388 332 I HN 0.271 nan 8.210 nan 0.000 0.480 333 E N 5.423 125.563 120.200 -0.100 0.000 2.238 333 E HA 0.554 4.904 4.350 0.000 0.000 0.267 333 E C -1.195 175.351 176.600 -0.090 0.000 0.887 333 E CA -0.978 55.368 56.400 -0.090 0.000 0.769 333 E CB 2.755 32.407 29.700 -0.079 0.000 1.187 333 E HN 0.331 nan 8.360 nan 0.000 0.416 334 K N 0.835 121.187 120.400 -0.081 0.000 2.501 334 K HA 0.440 4.760 4.320 0.000 0.000 0.252 334 K C -1.517 175.078 176.600 -0.009 0.000 0.934 334 K CA -0.344 55.907 56.287 -0.060 0.000 0.797 334 K CB 2.285 34.731 32.500 -0.090 0.000 1.270 334 K HN 0.345 nan 8.250 nan 0.000 0.431 335 T N 2.943 117.512 114.554 0.024 0.000 2.907 335 T HA 0.766 5.116 4.350 0.000 0.000 0.292 335 T C -0.969 173.802 174.700 0.119 0.000 1.043 335 T CA -0.763 61.386 62.100 0.082 0.000 1.003 335 T CB 0.826 69.721 68.868 0.046 0.000 1.084 335 T HN 0.605 nan 8.240 nan 0.000 0.483 336 I N -0.932 119.762 120.570 0.206 0.000 2.908 336 I HA 0.871 5.041 4.170 0.000 0.000 0.300 336 I C -0.902 175.381 176.117 0.277 0.000 1.385 336 I CA -0.812 60.638 61.300 0.250 0.000 1.004 336 I CB 2.380 40.580 38.000 0.333 0.000 1.309 336 I HN 0.778 nan 8.210 nan 0.000 0.449 337 S N 2.025 117.790 115.700 0.109 0.000 2.636 337 S HA 0.451 4.921 4.470 0.000 0.000 0.266 337 S C -1.021 173.299 174.600 -0.468 0.000 1.147 337 S CA -1.178 56.813 58.200 -0.348 0.000 0.815 337 S CB 1.363 64.412 63.200 -0.252 0.000 1.119 337 S HN 0.985 nan 8.310 nan 0.000 0.470 338 K N 0.309 120.145 120.400 -0.940 0.000 2.397 338 K HA 0.447 4.768 4.320 0.000 0.000 0.265 338 K C 0.369 176.890 176.600 -0.130 0.000 0.982 338 K CA 0.233 56.271 56.287 -0.414 0.000 0.931 338 K CB 0.165 32.357 32.500 -0.513 0.000 0.943 338 K HN 0.859 nan 8.250 nan 0.000 0.501 339 A N 3.807 126.619 122.820 -0.014 0.000 2.450 339 A HA 0.121 4.441 4.320 0.000 0.000 0.255 339 A C -0.479 177.154 177.584 0.081 0.000 1.096 339 A CA -0.249 51.813 52.037 0.041 0.000 0.778 339 A CB 0.231 19.249 19.000 0.030 0.000 1.031 339 A HN 0.589 nan 8.150 nan 0.000 0.494 340 K N 1.464 121.928 120.400 0.106 0.000 2.270 340 K HA 0.557 4.877 4.320 0.000 0.000 0.276 340 K C 0.281 177.024 176.600 0.238 0.000 1.023 340 K CA 0.542 56.900 56.287 0.118 0.000 0.955 340 K CB 0.767 33.305 32.500 0.062 0.000 0.975 340 K HN 1.397 nan 8.250 nan 0.000 0.471 341 G N 1.103 110.032 108.800 0.216 0.000 2.312 341 G HA2 -0.101 3.859 3.960 0.000 0.000 0.347 341 G HA3 -0.101 3.859 3.960 0.000 0.000 0.347 341 G C -1.356 173.664 174.900 0.200 0.000 1.564 341 G CA -0.965 44.244 45.100 0.181 0.000 0.981 341 G HN 0.320 nan 8.290 nan 0.000 0.678 342 Q N 0.987 120.801 119.800 0.022 0.000 2.244 342 Q HA 0.173 4.514 4.340 0.000 0.000 0.276 342 Q C -1.838 174.297 176.000 0.225 0.000 1.122 342 Q CA -0.625 55.226 55.803 0.079 0.000 0.920 342 Q CB 0.642 29.381 28.738 0.002 0.000 1.186 342 Q HN 0.307 nan 8.270 nan 0.000 0.393 343 P HA 0.076 nan 4.420 nan 0.000 0.269 343 P C -0.680 176.811 177.300 0.318 0.000 1.217 343 P CA 0.336 63.658 63.100 0.371 0.000 0.783 343 P CB 0.651 32.502 31.700 0.252 0.000 0.898 344 R N 0.544 121.275 120.500 0.385 0.000 2.584 344 R HA 0.254 4.594 4.340 0.000 0.000 0.276 344 R C -0.573 175.877 176.300 0.250 0.000 1.046 344 R CA -0.782 55.478 56.100 0.266 0.000 0.906 344 R CB 1.992 32.432 30.300 0.233 0.000 1.215 344 R HN 0.480 nan 8.270 nan 0.000 0.449 345 E N 4.173 124.477 120.200 0.174 0.000 2.344 345 E HA 0.142 4.492 4.350 0.000 0.000 0.270 345 E C -2.095 174.539 176.600 0.057 0.000 1.021 345 E CA -1.737 54.739 56.400 0.126 0.000 0.887 345 E CB 0.895 30.655 29.700 0.100 0.000 0.997 345 E HN 0.178 nan 8.360 nan 0.000 0.429 346 P HA 0.092 nan 4.420 nan 0.000 0.279 346 P C -1.159 176.066 177.300 -0.125 0.000 1.239 346 P CA -0.419 62.648 63.100 -0.055 0.000 0.789 346 P CB 0.817 32.357 31.700 -0.268 0.000 0.933 347 Q N 1.397 121.105 119.800 -0.154 0.000 2.278 347 Q HA 0.397 4.737 4.340 0.000 0.000 0.257 347 Q C -0.493 175.126 176.000 -0.636 0.000 0.928 347 Q CA -0.634 54.931 55.803 -0.398 0.000 0.932 347 Q CB 1.236 29.757 28.738 -0.362 0.000 1.221 347 Q HN 0.203 nan 8.270 nan 0.000 0.434 348 V N 4.328 123.814 119.914 -0.713 0.000 2.384 348 V HA 0.417 4.537 4.120 0.000 0.000 0.287 348 V C -1.071 174.658 176.094 -0.609 0.000 1.020 348 V CA -0.744 61.218 62.300 -0.564 0.000 0.850 348 V CB 0.404 32.005 31.823 -0.369 0.000 0.987 348 V HN 0.547 nan 8.190 nan 0.000 0.436 349 Y N 1.955 122.217 120.300 -0.063 0.000 2.361 349 Y HA 0.578 5.129 4.550 0.002 0.000 0.337 349 Y C 0.638 176.542 175.900 0.008 0.000 0.965 349 Y CA -1.104 56.984 58.100 -0.021 0.000 1.091 349 Y CB 2.015 40.472 38.460 -0.006 0.000 1.182 349 Y HN 0.692 nan 8.280 nan 0.000 0.450 350 T N 2.306 116.974 114.554 0.189 0.000 2.845 350 T HA 0.820 5.170 4.350 0.000 0.000 0.288 350 T C -0.609 174.204 174.700 0.188 0.000 0.980 350 T CA -0.730 61.478 62.100 0.181 0.000 1.071 350 T CB 0.705 69.682 68.868 0.182 0.000 0.941 350 T HN 0.508 nan 8.240 nan 0.000 0.487 351 L N 3.989 125.320 121.223 0.181 0.000 2.385 351 L HA 0.570 4.910 4.340 0.000 0.000 0.273 351 L C -2.330 174.574 176.870 0.057 0.000 0.990 351 L CA -2.550 52.367 54.840 0.127 0.000 0.821 351 L CB 2.357 44.493 42.059 0.128 0.000 1.279 351 L HN 0.476 nan 8.230 nan 0.000 0.412 352 P HA 0.388 nan 4.420 nan 0.000 0.279 352 P C -2.728 174.461 177.300 -0.184 0.000 1.276 352 P CA -1.879 61.157 63.100 -0.106 0.000 0.801 352 P CB -0.196 31.608 31.700 0.173 0.000 1.127 353 P HA 0.046 nan 4.420 nan 0.000 0.269 353 P C 0.235 177.478 177.300 -0.096 0.000 1.209 353 P CA 0.154 63.093 63.100 -0.268 0.000 0.776 353 P CB 0.091 31.558 31.700 -0.389 0.000 0.876 354 S N 2.063 117.719 115.700 -0.072 0.000 2.592 354 S HA 0.131 4.601 4.470 0.000 0.000 0.271 354 S C 1.468 176.063 174.600 -0.008 0.000 1.326 354 S CA -0.355 57.829 58.200 -0.026 0.000 1.024 354 S CB 0.365 63.547 63.200 -0.031 0.000 0.921 354 S HN 0.393 nan 8.310 nan 0.000 0.527 355 R N 1.223 121.731 120.500 0.014 0.000 2.112 355 R HA -0.141 4.199 4.340 0.000 0.000 0.242 355 R C 1.105 177.412 176.300 0.012 0.000 1.137 355 R CA 2.402 58.517 56.100 0.025 0.000 0.944 355 R CB -0.574 29.741 30.300 0.026 0.000 0.857 355 R HN 0.760 nan 8.270 nan 0.000 0.435 356 D N -0.216 120.184 120.400 0.001 0.000 2.311 356 D HA -0.182 4.458 4.640 0.000 0.000 0.212 356 D C 1.402 177.695 176.300 -0.012 0.000 0.972 356 D CA 0.997 54.994 54.000 -0.005 0.000 0.887 356 D CB -0.095 40.699 40.800 -0.010 0.000 0.915 356 D HN 0.494 nan 8.370 nan 0.000 0.497 357 E N -0.113 120.074 120.200 -0.021 0.000 2.318 357 E HA 0.019 4.369 4.350 0.000 0.000 0.193 357 E C 1.903 178.490 176.600 -0.022 0.000 0.998 357 E CA -0.144 56.235 56.400 -0.035 0.000 0.859 357 E CB 0.119 29.778 29.700 -0.067 0.000 0.812 357 E HN 0.177 nan 8.360 nan 0.000 0.492 358 L N 0.624 121.848 121.223 0.002 0.000 2.549 358 L HA -0.124 4.216 4.340 0.000 0.000 0.230 358 L C 2.455 179.340 176.870 0.026 0.000 1.162 358 L CA 1.149 56.008 54.840 0.031 0.000 0.834 358 L CB -0.227 41.872 42.059 0.065 0.000 0.947 358 L HN 0.153 nan 8.230 nan 0.000 0.452 359 T N -1.585 112.976 114.554 0.011 0.000 3.085 359 T HA -0.019 4.331 4.350 0.000 0.000 0.263 359 T C 1.009 175.711 174.700 0.003 0.000 1.127 359 T CA 0.369 62.474 62.100 0.009 0.000 1.103 359 T CB 0.065 68.935 68.868 0.003 0.000 0.921 359 T HN -0.024 nan 8.240 nan 0.000 0.510 360 K N 1.176 121.574 120.400 -0.003 0.000 2.098 360 K HA 0.413 4.733 4.320 0.000 0.000 0.244 360 K C 1.024 177.623 176.600 -0.003 0.000 1.014 360 K CA -0.289 55.992 56.287 -0.010 0.000 0.917 360 K CB 0.335 32.819 32.500 -0.027 0.000 1.072 360 K HN 0.051 nan 8.250 nan 0.000 0.477 361 N N -0.048 118.648 118.700 -0.007 0.000 2.446 361 N HA -0.037 4.704 4.740 0.000 0.000 0.179 361 N C -0.551 174.955 175.510 -0.006 0.000 1.054 361 N CA 0.449 53.499 53.050 0.000 0.000 0.905 361 N CB 0.407 38.893 38.487 -0.002 0.000 0.973 361 N HN 0.314 nan 8.380 nan 0.000 0.448 362 Q N 0.887 120.671 119.800 -0.027 0.000 2.347 362 Q HA 0.392 4.732 4.340 0.000 0.000 0.271 362 Q C -1.117 174.831 176.000 -0.087 0.000 1.064 362 Q CA -0.683 55.088 55.803 -0.053 0.000 0.800 362 Q CB 3.024 31.726 28.738 -0.060 0.000 1.304 362 Q HN -0.045 nan 8.270 nan 0.000 0.438 363 V N -1.248 118.585 119.914 -0.135 0.000 3.019 363 V HA 0.777 4.897 4.120 0.000 0.000 0.317 363 V C -0.355 175.562 176.094 -0.295 0.000 1.094 363 V CA -0.758 61.417 62.300 -0.208 0.000 1.000 363 V CB 2.039 33.703 31.823 -0.265 0.000 1.060 363 V HN 0.722 nan 8.190 nan 0.000 0.443 364 S N 3.116 118.630 115.700 -0.310 0.000 2.437 364 S HA 0.736 5.206 4.470 0.000 0.000 0.305 364 S C -0.519 173.831 174.600 -0.416 0.000 1.109 364 S CA -0.589 57.416 58.200 -0.325 0.000 1.099 364 S CB 1.022 64.097 63.200 -0.208 0.000 1.004 364 S HN 0.688 nan 8.310 nan 0.000 0.475 365 L N 3.175 124.092 121.223 -0.509 0.000 2.272 365 L HA 0.466 4.806 4.340 0.000 0.000 0.289 365 L C 0.011 176.762 176.870 -0.199 0.000 1.032 365 L CA -0.421 54.126 54.840 -0.488 0.000 0.810 365 L CB 1.246 42.861 42.059 -0.740 0.000 1.205 365 L HN 0.566 nan 8.230 nan 0.000 0.422 366 T N 1.329 115.914 114.554 0.051 0.000 2.859 366 T HA 0.320 4.670 4.350 0.000 0.000 0.281 366 T C -0.654 174.292 174.700 0.409 0.000 1.005 366 T CA -0.382 61.875 62.100 0.261 0.000 1.025 366 T CB 1.781 70.769 68.868 0.201 0.000 0.977 366 T HN 0.641 nan 8.240 nan 0.000 0.458 367 c N 5.005 123.862 118.600 0.428 0.000 2.383 367 c HA 0.708 5.278 4.570 0.000 0.000 0.330 367 c C -0.676 173.478 174.090 0.108 0.000 1.168 367 c CA -0.992 55.444 56.329 0.178 0.000 1.374 367 c CB -0.968 41.466 42.510 -0.126 0.000 2.014 367 c HN 0.885 nan 8.230 nan 0.000 0.439 368 L N 7.676 128.924 121.223 0.041 0.000 2.264 368 L HA 0.757 5.097 4.340 0.000 0.000 0.289 368 L C -0.730 176.056 176.870 -0.140 0.000 1.044 368 L CA 0.283 55.000 54.840 -0.204 0.000 0.807 368 L CB 1.369 43.333 42.059 -0.158 0.000 1.192 368 L HN 0.513 nan 8.230 nan 0.000 0.425 369 V N 6.177 126.010 119.914 -0.136 0.000 2.326 369 V HA 0.494 4.614 4.120 0.000 0.000 0.281 369 V C -0.086 176.123 176.094 0.192 0.000 1.015 369 V CA -0.648 61.600 62.300 -0.086 0.000 0.823 369 V CB 0.922 32.614 31.823 -0.218 0.000 1.009 369 V HN 0.893 nan 8.190 nan 0.000 0.436 370 K N 2.443 122.946 120.400 0.172 0.000 2.352 370 K HA 0.842 5.163 4.320 0.000 0.000 0.240 370 K C 0.748 177.505 176.600 0.261 0.000 1.017 370 K CA -0.222 56.231 56.287 0.276 0.000 0.851 370 K CB 1.919 34.502 32.500 0.138 0.000 1.261 370 K HN 0.870 nan 8.250 nan 0.000 0.451 371 G N 0.663 109.559 108.800 0.160 0.000 2.187 371 G HA2 -0.289 3.671 3.960 0.000 0.000 0.261 371 G HA3 -0.289 3.671 3.960 0.000 0.000 0.261 371 G C -0.245 174.737 174.900 0.136 0.000 1.000 371 G CA 0.887 46.047 45.100 0.098 0.000 0.718 371 G HN 0.632 nan 8.290 nan 0.000 0.519 372 F N -1.494 118.477 119.950 0.036 0.000 2.378 372 F HA 0.854 5.381 4.527 -0.000 0.000 0.325 372 F C -0.137 175.791 175.800 0.214 0.000 1.097 372 F CA -2.781 55.179 58.000 -0.066 0.000 1.079 372 F CB 0.961 39.674 39.000 -0.478 0.000 1.240 372 F HN 0.150 nan 8.300 nan 0.000 0.519 373 Y N 1.908 122.388 120.300 0.301 0.000 2.424 373 Y HA 0.397 4.947 4.550 -0.000 0.000 0.323 373 Y C -2.864 173.321 175.900 0.475 0.000 1.174 373 Y CA -2.287 56.031 58.100 0.364 0.000 1.060 373 Y CB 2.040 40.637 38.460 0.228 0.000 1.314 373 Y HN 0.508 nan 8.280 nan 0.000 0.439 374 P HA 0.067 nan 4.420 nan 0.000 0.282 374 P C 0.340 177.519 177.300 -0.203 0.000 1.286 374 P CA 0.232 62.847 63.100 -0.809 0.000 0.777 374 P CB 0.769 32.179 31.700 -0.484 0.000 1.184 375 S N -2.582 112.811 115.700 -0.512 0.000 2.607 375 S HA -0.012 4.458 4.470 0.000 0.000 0.224 375 S C 0.308 174.888 174.600 -0.033 0.000 0.969 375 S CA -0.047 57.864 58.200 -0.483 0.000 0.927 375 S CB -0.971 61.358 63.200 -1.451 0.000 0.772 375 S HN 0.270 nan 8.310 nan 0.000 0.533 376 D N 1.783 122.188 120.400 0.008 0.000 2.343 376 D HA 0.475 5.115 4.640 0.000 0.000 0.255 376 D C -0.289 176.065 176.300 0.091 0.000 1.187 376 D CA 0.285 54.297 54.000 0.019 0.000 0.875 376 D CB 1.081 41.880 40.800 -0.001 0.000 1.136 376 D HN 0.427 nan 8.370 nan 0.000 0.469 377 I N 0.147 120.723 120.570 0.009 0.000 2.897 377 I HA 0.489 4.659 4.170 0.000 0.000 0.299 377 I C -1.929 174.127 176.117 -0.103 0.000 1.527 377 I CA -0.601 60.663 61.300 -0.061 0.000 0.979 377 I CB 1.835 39.653 38.000 -0.304 0.000 1.360 377 I HN 0.388 nan 8.210 nan 0.000 0.495 378 A N 5.466 128.213 122.820 -0.122 0.000 2.381 378 A HA 0.789 5.109 4.320 0.000 0.000 0.299 378 A C -1.803 175.699 177.584 -0.137 0.000 1.049 378 A CA -0.459 51.523 52.037 -0.092 0.000 0.715 378 A CB 1.652 20.621 19.000 -0.053 0.000 1.222 378 A HN 0.382 nan 8.150 nan 0.000 0.428 379 V N 1.894 121.730 119.914 -0.129 0.000 2.555 379 V HA 0.657 4.777 4.120 0.000 0.000 0.302 379 V C -0.070 175.887 176.094 -0.229 0.000 1.038 379 V CA -0.434 61.730 62.300 -0.227 0.000 0.887 379 V CB 1.538 33.207 31.823 -0.258 0.000 0.991 379 V HN 1.014 nan 8.190 nan 0.000 0.434 380 E N 1.671 121.655 120.200 -0.360 0.000 2.416 380 E HA 0.599 4.949 4.350 0.000 0.000 0.273 380 E C -1.858 174.434 176.600 -0.513 0.000 0.935 380 E CA -0.622 55.556 56.400 -0.371 0.000 0.784 380 E CB 2.571 32.235 29.700 -0.060 0.000 1.301 380 E HN 0.610 nan 8.360 nan 0.000 0.454 381 W N 0.479 121.518 121.300 -0.434 0.000 2.799 381 W HA 0.502 5.162 4.660 -0.001 0.000 0.349 381 W C -0.506 176.021 176.519 0.013 0.000 1.100 381 W CA -0.147 57.087 57.345 -0.186 0.000 1.174 381 W CB 1.756 31.102 29.460 -0.190 0.000 1.427 381 W HN 0.403 nan 8.180 nan 0.000 0.547 382 E N 0.557 120.981 120.200 0.373 0.000 2.437 382 E HA 0.674 5.024 4.350 0.000 0.000 0.280 382 E C -1.571 175.195 176.600 0.276 0.000 1.044 382 E CA -1.170 55.390 56.400 0.268 0.000 0.826 382 E CB 2.201 32.001 29.700 0.166 0.000 1.358 382 E HN 0.108 nan 8.360 nan 0.000 0.459 383 S N 0.402 116.192 115.700 0.151 0.000 2.563 383 S HA 0.343 4.813 4.470 0.000 0.000 0.279 383 S C -1.339 173.250 174.600 -0.017 0.000 1.155 383 S CA -0.562 57.640 58.200 0.004 0.000 0.928 383 S CB 0.223 63.346 63.200 -0.128 0.000 1.107 383 S HN 0.741 nan 8.310 nan 0.000 0.462 384 N N 2.799 121.468 118.700 -0.052 0.000 2.725 384 N HA -0.201 4.539 4.740 0.000 0.000 0.251 384 N C 0.697 176.208 175.510 0.001 0.000 1.031 384 N CA 0.637 53.667 53.050 -0.032 0.000 0.720 384 N CB -1.140 37.321 38.487 -0.044 0.000 0.930 384 N HN 1.453 nan 8.380 nan 0.000 0.543 385 G N -0.829 107.981 108.800 0.017 0.000 2.212 385 G HA2 -0.362 3.599 3.960 0.000 0.000 0.267 385 G HA3 -0.362 3.599 3.960 0.000 0.000 0.267 385 G C -0.059 174.864 174.900 0.037 0.000 1.002 385 G CA 1.090 46.206 45.100 0.026 0.000 0.729 385 G HN 0.538 nan 8.290 nan 0.000 0.517 386 Q N -0.216 119.615 119.800 0.052 0.000 2.372 386 Q HA 0.586 4.926 4.340 0.000 0.000 0.273 386 Q C -2.477 173.587 176.000 0.107 0.000 1.078 386 Q CA -2.035 53.808 55.803 0.067 0.000 0.806 386 Q CB 2.882 31.653 28.738 0.055 0.000 1.332 386 Q HN 0.136 nan 8.270 nan 0.000 0.435 387 P HA 0.044 nan 4.420 nan 0.000 0.268 387 P C -0.837 176.584 177.300 0.202 0.000 1.204 387 P CA 0.062 63.264 63.100 0.169 0.000 0.768 387 P CB 0.724 32.515 31.700 0.153 0.000 0.842 388 E N 2.609 122.979 120.200 0.284 0.000 2.166 388 E HA 0.207 4.558 4.350 0.000 0.000 0.275 388 E C 0.047 176.878 176.600 0.386 0.000 0.941 388 E CA -0.346 56.231 56.400 0.294 0.000 0.784 388 E CB 1.333 31.233 29.700 0.333 0.000 1.115 388 E HN 0.418 nan 8.360 nan 0.000 0.399 389 N N 1.302 120.146 118.700 0.241 0.000 2.181 389 N HA 0.003 4.743 4.740 0.000 0.000 0.207 389 N C 0.423 175.898 175.510 -0.057 0.000 1.182 389 N CA -0.082 53.047 53.050 0.131 0.000 0.893 389 N CB 0.521 39.028 38.487 0.033 0.000 1.032 389 N HN 0.311 nan 8.380 nan 0.000 0.513 390 N N 1.245 119.953 118.700 0.013 0.000 3.243 390 N HA -0.004 4.736 4.740 0.000 0.000 0.310 390 N C -1.305 174.176 175.510 -0.049 0.000 1.313 390 N CA -0.117 52.895 53.050 -0.064 0.000 1.204 390 N CB 0.028 38.480 38.487 -0.058 0.000 1.483 390 N HN 0.248 nan 8.380 nan 0.000 0.553 391 Y N -1.236 119.017 120.300 -0.079 0.000 2.576 391 Y HA 0.615 5.165 4.550 -0.000 0.000 0.346 391 Y C -1.236 174.671 175.900 0.011 0.000 1.018 391 Y CA -1.241 56.809 58.100 -0.083 0.000 1.050 391 Y CB 1.192 39.618 38.460 -0.056 0.000 1.280 391 Y HN -0.229 nan 8.280 nan 0.000 0.474 392 K N 2.506 123.039 120.400 0.222 0.000 2.541 392 K HA 0.398 4.718 4.320 0.000 0.000 0.250 392 K C -1.415 175.334 176.600 0.249 0.000 0.950 392 K CA -0.620 55.758 56.287 0.150 0.000 0.805 392 K CB 2.374 34.901 32.500 0.046 0.000 1.166 392 K HN 0.936 nan 8.250 nan 0.000 0.430 393 T N 1.495 116.208 114.554 0.265 0.000 2.867 393 T HA 0.238 4.588 4.350 0.000 0.000 0.282 393 T C 0.437 175.233 174.700 0.159 0.000 1.000 393 T CA -0.486 61.757 62.100 0.238 0.000 1.042 393 T CB 1.324 70.329 68.868 0.229 0.000 0.973 393 T HN 0.623 nan 8.240 nan 0.000 0.465 394 T N 1.477 116.131 114.554 0.166 0.000 2.913 394 T HA 0.476 4.826 4.350 0.000 0.000 0.287 394 T C -2.476 172.280 174.700 0.093 0.000 1.008 394 T CA -1.821 60.355 62.100 0.127 0.000 1.067 394 T CB 0.532 69.498 68.868 0.163 0.000 0.996 394 T HN 0.264 nan 8.240 nan 0.000 0.513 395 P HA 0.298 nan 4.420 nan 0.000 0.272 395 P C -2.733 174.579 177.300 0.021 0.000 1.230 395 P CA -1.540 61.580 63.100 0.034 0.000 0.788 395 P CB -0.912 30.799 31.700 0.018 0.000 0.949 396 P HA 0.101 nan 4.420 nan 0.000 0.268 396 P C -0.620 176.677 177.300 -0.005 0.000 1.205 396 P CA 0.273 63.398 63.100 0.043 0.000 0.771 396 P CB 0.343 32.030 31.700 -0.022 0.000 0.858 397 V N 3.925 123.732 119.914 -0.177 0.000 2.680 397 V HA 0.263 4.383 4.120 0.000 0.000 0.309 397 V C 0.038 176.039 176.094 -0.155 0.000 1.052 397 V CA -0.971 61.176 62.300 -0.255 0.000 0.908 397 V CB 1.927 33.326 31.823 -0.707 0.000 1.001 397 V HN 0.359 nan 8.190 nan 0.000 0.431 398 L N 3.831 124.999 121.223 -0.091 0.000 2.361 398 L HA 0.355 4.695 4.340 0.000 0.000 0.278 398 L C 0.238 177.030 176.870 -0.131 0.000 1.113 398 L CA 0.722 55.329 54.840 -0.388 0.000 0.849 398 L CB 0.257 42.148 42.059 -0.279 0.000 1.155 398 L HN 0.670 nan 8.230 nan 0.000 0.452 399 D N 1.479 121.809 120.400 -0.118 0.000 2.411 399 D HA 0.088 4.729 4.640 0.000 0.000 0.251 399 D C 0.956 177.238 176.300 -0.029 0.000 1.201 399 D CA 0.530 54.581 54.000 0.084 0.000 0.996 399 D CB 1.731 42.585 40.800 0.090 0.000 1.101 399 D HN 0.678 nan 8.370 nan 0.000 0.504 400 S N -0.005 115.692 115.700 -0.005 0.000 2.555 400 S HA -0.142 4.328 4.470 0.000 0.000 0.230 400 S C 0.801 175.372 174.600 -0.049 0.000 0.978 400 S CA 0.728 58.912 58.200 -0.026 0.000 0.934 400 S CB -0.055 63.136 63.200 -0.014 0.000 0.766 400 S HN 0.520 nan 8.310 nan 0.000 0.533 401 D N -0.556 119.808 120.400 -0.061 0.000 2.363 401 D HA 0.305 4.945 4.640 0.000 0.000 0.214 401 D C 1.358 177.599 176.300 -0.098 0.000 1.093 401 D CA 0.494 54.455 54.000 -0.065 0.000 0.837 401 D CB -0.221 40.551 40.800 -0.048 0.000 0.948 401 D HN 0.527 nan 8.370 nan 0.000 0.507 402 G N 0.157 108.872 108.800 -0.142 0.000 2.213 402 G HA2 -0.252 3.708 3.960 0.000 0.000 0.226 402 G HA3 -0.252 3.708 3.960 0.000 0.000 0.226 402 G C 0.479 175.224 174.900 -0.260 0.000 0.992 402 G CA 0.276 45.261 45.100 -0.193 0.000 0.632 402 G HN 0.771 nan 8.290 nan 0.000 0.511 403 S N -0.318 115.247 115.700 -0.224 0.000 2.694 403 S HA 0.865 5.335 4.470 0.000 0.000 0.278 403 S C -0.165 174.117 174.600 -0.530 0.000 1.152 403 S CA -0.676 57.399 58.200 -0.209 0.000 1.010 403 S CB 1.538 64.699 63.200 -0.065 0.000 1.104 403 S HN 0.436 nan 8.310 nan 0.000 0.547 404 F N 0.252 119.957 119.950 -0.407 0.000 2.575 404 F HA 0.774 5.301 4.527 0.000 0.000 0.330 404 F C -0.184 175.238 175.800 -0.631 0.000 1.056 404 F CA -1.017 56.599 58.000 -0.639 0.000 0.964 404 F CB 1.803 40.190 39.000 -1.022 0.000 1.258 404 F HN 0.768 nan 8.300 nan 0.000 0.484 405 F N 1.088 120.966 119.950 -0.119 0.000 2.662 405 F HA 0.879 5.407 4.527 0.001 0.000 0.312 405 F C -2.050 173.908 175.800 0.263 0.000 1.113 405 F CA -1.402 56.687 58.000 0.147 0.000 0.951 405 F CB 1.427 40.447 39.000 0.035 0.000 1.344 405 F HN 0.401 nan 8.300 nan 0.000 0.462 406 L N -0.184 121.249 121.223 0.351 0.000 2.801 406 L HA 0.753 5.093 4.340 0.000 0.000 0.264 406 L C -2.305 174.641 176.870 0.127 0.000 1.086 406 L CA -1.758 53.198 54.840 0.193 0.000 0.920 406 L CB 1.296 43.466 42.059 0.186 0.000 1.529 406 L HN 0.773 nan 8.230 nan 0.000 0.399 407 Y N -0.812 119.616 120.300 0.213 0.000 2.457 407 Y HA 0.745 5.295 4.550 0.000 0.000 0.343 407 Y C -0.195 175.809 175.900 0.173 0.000 0.994 407 Y CA -0.431 57.788 58.100 0.198 0.000 1.031 407 Y CB 2.574 41.154 38.460 0.200 0.000 1.246 407 Y HN 0.793 nan 8.280 nan 0.000 0.449 408 S N 3.068 118.980 115.700 0.354 0.000 2.473 408 S HA 0.534 5.005 4.470 0.000 0.000 0.307 408 S C -1.207 173.679 174.600 0.476 0.000 1.094 408 S CA -0.789 57.648 58.200 0.394 0.000 1.070 408 S CB 0.657 64.073 63.200 0.361 0.000 1.019 408 S HN 0.612 nan 8.310 nan 0.000 0.480 409 K N 4.424 125.018 120.400 0.323 0.000 2.358 409 K HA 0.556 4.876 4.320 0.000 0.000 0.260 409 K C -1.484 175.053 176.600 -0.105 0.000 0.956 409 K CA -0.779 55.569 56.287 0.102 0.000 0.834 409 K CB 1.047 33.572 32.500 0.042 0.000 1.102 409 K HN 0.523 nan 8.250 nan 0.000 0.431 410 L N 3.986 124.886 121.223 -0.538 0.000 2.287 410 L HA 0.418 4.758 4.340 0.000 0.000 0.287 410 L C -0.971 175.571 176.870 -0.547 0.000 1.022 410 L CA 0.206 54.579 54.840 -0.780 0.000 0.814 410 L CB 1.744 42.756 42.059 -1.745 0.000 1.217 410 L HN 0.628 nan 8.230 nan 0.000 0.420 411 T N 5.355 119.705 114.554 -0.340 0.000 2.771 411 T HA 0.614 4.964 4.350 0.000 0.000 0.291 411 T C -0.396 174.147 174.700 -0.262 0.000 0.954 411 T CA -0.259 61.678 62.100 -0.271 0.000 1.045 411 T CB 0.960 69.729 68.868 -0.165 0.000 0.917 411 T HN 0.586 nan 8.240 nan 0.000 0.484 412 V N 0.044 119.795 119.914 -0.271 0.000 3.007 412 V HA 0.599 4.720 4.120 0.000 0.000 0.311 412 V C -0.861 175.182 176.094 -0.086 0.000 1.120 412 V CA -1.375 60.815 62.300 -0.184 0.000 0.980 412 V CB 2.092 33.748 31.823 -0.279 0.000 1.033 412 V HN 0.570 nan 8.190 nan 0.000 0.429 413 D N 2.271 122.669 120.400 -0.003 0.000 2.450 413 D HA 0.121 4.762 4.640 0.000 0.000 0.247 413 D C 0.936 177.285 176.300 0.082 0.000 1.162 413 D CA 0.334 54.354 54.000 0.032 0.000 0.879 413 D CB 1.688 42.519 40.800 0.053 0.000 1.163 413 D HN 0.806 nan 8.370 nan 0.000 0.472 414 K N 1.528 121.973 120.400 0.075 0.000 2.127 414 K HA -0.237 4.083 4.320 0.000 0.000 0.208 414 K C 1.777 178.490 176.600 0.189 0.000 1.047 414 K CA 1.699 58.072 56.287 0.143 0.000 0.927 414 K CB 0.102 32.662 32.500 0.100 0.000 0.716 414 K HN 0.452 nan 8.250 nan 0.000 0.450 415 S N 0.430 116.205 115.700 0.126 0.000 2.368 415 S HA -0.153 4.317 4.470 0.000 0.000 0.225 415 S C 1.907 176.590 174.600 0.138 0.000 1.030 415 S CA 0.870 59.133 58.200 0.106 0.000 0.999 415 S CB -0.382 62.861 63.200 0.071 0.000 0.844 415 S HN 0.341 nan 8.310 nan 0.000 0.459 416 R N -0.081 120.529 120.500 0.183 0.000 2.091 416 R HA -0.070 4.270 4.340 0.000 0.000 0.238 416 R C 2.190 178.712 176.300 0.370 0.000 1.136 416 R CA 1.613 57.865 56.100 0.254 0.000 0.959 416 R CB -0.375 30.118 30.300 0.322 0.000 0.856 416 R HN 0.723 nan 8.270 nan 0.000 0.437 417 W N 1.839 123.240 121.300 0.168 0.000 2.381 417 W HA -0.207 4.452 4.660 -0.001 0.000 0.323 417 W C 1.491 178.089 176.519 0.131 0.000 1.194 417 W CA 1.121 58.574 57.345 0.180 0.000 1.296 417 W CB -0.282 29.206 29.460 0.048 0.000 1.175 417 W HN 0.107 nan 8.180 nan 0.000 0.465 418 Q N 0.343 120.134 119.800 -0.015 0.000 2.449 418 Q HA -0.278 4.062 4.340 0.000 0.000 0.214 418 Q C 1.896 177.810 176.000 -0.143 0.000 0.986 418 Q CA 1.259 56.964 55.803 -0.163 0.000 0.893 418 Q CB -0.277 28.474 28.738 0.022 0.000 0.940 418 Q HN 0.499 nan 8.270 nan 0.000 0.477 419 Q N -1.004 118.751 119.800 -0.075 0.000 2.365 419 Q HA 0.059 4.399 4.340 0.000 0.000 0.203 419 Q C 0.617 176.557 176.000 -0.100 0.000 0.929 419 Q CA 0.361 56.129 55.803 -0.057 0.000 0.948 419 Q CB 0.408 29.144 28.738 -0.003 0.000 1.043 419 Q HN 0.516 nan 8.270 nan 0.000 0.505 420 G N 0.827 109.512 108.800 -0.191 0.000 2.143 420 G HA2 -0.250 3.711 3.960 0.000 0.000 0.249 420 G HA3 -0.250 3.711 3.960 0.000 0.000 0.249 420 G C -0.148 174.658 174.900 -0.156 0.000 0.981 420 G CA -0.050 44.926 45.100 -0.207 0.000 0.665 420 G HN 0.328 nan 8.290 nan 0.000 0.528 421 N N -0.274 118.362 118.700 -0.106 0.000 2.441 421 N HA 0.285 5.025 4.740 0.000 0.000 0.251 421 N C 0.206 175.575 175.510 -0.236 0.000 1.242 421 N CA 0.280 53.217 53.050 -0.188 0.000 0.898 421 N CB 1.553 39.900 38.487 -0.235 0.000 1.100 421 N HN 0.080 nan 8.380 nan 0.000 0.443 422 V N 3.782 123.508 119.914 -0.313 0.000 2.370 422 V HA 0.368 4.488 4.120 0.000 0.000 0.279 422 V C -0.406 175.527 176.094 -0.268 0.000 1.029 422 V CA -0.369 61.843 62.300 -0.147 0.000 0.870 422 V CB -0.026 31.767 31.823 -0.050 0.000 0.984 422 V HN 0.392 nan 8.190 nan 0.000 0.451 423 F N 2.177 122.273 119.950 0.245 0.000 2.492 423 F HA 0.682 5.209 4.527 0.001 0.000 0.327 423 F C 0.600 176.579 175.800 0.298 0.000 1.079 423 F CA -0.414 57.763 58.000 0.295 0.000 0.967 423 F CB 2.164 41.377 39.000 0.356 0.000 1.169 423 F HN 0.347 nan 8.300 nan 0.000 0.472 424 S N 0.655 116.625 115.700 0.451 0.000 2.521 424 S HA 0.418 4.888 4.470 0.000 0.000 0.295 424 S C -1.393 173.176 174.600 -0.052 0.000 1.098 424 S CA -0.747 57.571 58.200 0.197 0.000 0.999 424 S CB 1.725 64.988 63.200 0.106 0.000 1.034 424 S HN 0.794 nan 8.310 nan 0.000 0.483 425 c N 4.322 122.673 118.600 -0.415 0.000 2.255 425 c HA 0.750 5.320 4.570 0.000 0.000 0.326 425 c C 0.363 174.119 174.090 -0.557 0.000 1.258 425 c CA -0.497 55.267 56.329 -0.941 0.000 1.676 425 c CB -1.185 40.665 42.510 -1.099 0.000 2.314 425 c HN 0.892 nan 8.230 nan 0.000 0.509 426 S N 5.550 120.947 115.700 -0.506 0.000 2.451 426 S HA 0.802 5.272 4.470 0.000 0.000 0.301 426 S C -0.820 173.503 174.600 -0.462 0.000 1.116 426 S CA -0.594 57.339 58.200 -0.445 0.000 1.093 426 S CB 1.377 64.454 63.200 -0.205 0.000 1.017 426 S HN 0.703 nan 8.310 nan 0.000 0.482 427 V N 3.856 123.450 119.914 -0.533 0.000 2.628 427 V HA 0.555 4.675 4.120 0.000 0.000 0.306 427 V C -0.381 175.524 176.094 -0.316 0.000 1.045 427 V CA -0.723 61.337 62.300 -0.400 0.000 0.905 427 V CB 1.706 33.293 31.823 -0.393 0.000 0.997 427 V HN 0.998 nan 8.190 nan 0.000 0.436 428 M N 4.214 123.709 119.600 -0.174 0.000 2.142 428 M HA 0.552 5.032 4.480 0.000 0.000 0.299 428 M C -1.124 175.156 176.300 -0.032 0.000 0.960 428 M CA -0.193 55.077 55.300 -0.051 0.000 0.920 428 M CB 1.380 33.980 32.600 0.001 0.000 1.541 428 M HN 0.881 nan 8.290 nan 0.000 0.429 429 H N 0.361 119.364 119.070 -0.112 0.000 3.012 429 H HA 0.214 4.771 4.556 0.001 0.000 0.367 429 H C 0.262 175.559 175.328 -0.051 0.000 1.211 429 H CA -0.511 55.471 56.048 -0.110 0.000 1.139 429 H CB 1.612 31.302 29.762 -0.121 0.000 1.838 429 H HN 0.761 nan 8.280 nan 0.000 0.550 430 E N 2.457 122.302 120.200 -0.592 0.000 2.153 430 E HA -0.102 4.248 4.350 0.000 0.000 0.194 430 E C 0.886 177.547 176.600 0.102 0.000 0.988 430 E CA 1.141 57.377 56.400 -0.275 0.000 0.811 430 E CB -0.028 29.501 29.700 -0.285 0.000 0.746 430 E HN 0.480 nan 8.360 nan 0.000 0.466 431 A N 1.179 124.095 122.820 0.159 0.000 2.276 431 A HA 0.236 4.556 4.320 0.000 0.000 0.212 431 A C 0.667 178.415 177.584 0.274 0.000 1.230 431 A CA -0.064 52.155 52.037 0.302 0.000 0.844 431 A CB -0.268 18.988 19.000 0.426 0.000 0.860 431 A HN 0.207 nan 8.150 nan 0.000 0.486 432 L N -0.386 120.995 121.223 0.264 0.000 2.325 432 L HA 0.308 4.648 4.340 0.000 0.000 0.278 432 L C 0.288 177.266 176.870 0.181 0.000 1.023 432 L CA -1.170 53.789 54.840 0.198 0.000 0.811 432 L CB 1.227 43.378 42.059 0.153 0.000 1.249 432 L HN 0.427 nan 8.230 nan 0.000 0.431 433 H N 3.211 122.329 119.070 0.079 0.000 3.070 433 H HA -0.032 4.524 4.556 0.000 0.000 0.313 433 H C 0.586 175.939 175.328 0.042 0.000 0.997 433 H CA 1.067 57.139 56.048 0.040 0.000 1.438 433 H CB 0.049 29.830 29.762 0.032 0.000 1.455 433 H HN 0.648 nan 8.280 nan 0.000 0.575 434 N N 2.949 121.302 118.700 -0.579 0.000 2.753 434 N HA -0.301 4.440 4.740 0.000 0.000 0.251 434 N C -0.635 174.826 175.510 -0.083 0.000 1.097 434 N CA 0.774 53.580 53.050 -0.408 0.000 0.786 434 N CB -1.289 37.019 38.487 -0.299 0.000 1.137 434 N HN 0.948 nan 8.380 nan 0.000 0.566 435 H N -3.245 115.820 119.070 -0.008 0.000 2.862 435 H HA -0.241 4.315 4.556 0.000 0.000 0.290 435 H C -0.678 174.730 175.328 0.133 0.000 1.211 435 H CA 1.246 57.321 56.048 0.045 0.000 1.140 435 H CB -1.179 28.597 29.762 0.023 0.000 1.341 435 H HN 0.570 nan 8.280 nan 0.000 0.392 436 Y N -0.756 119.588 120.300 0.073 0.000 2.604 436 Y HA 0.504 5.055 4.550 0.001 0.000 0.331 436 Y C -0.926 174.981 175.900 0.011 0.000 1.158 436 Y CA 0.062 58.176 58.100 0.024 0.000 1.056 436 Y CB 2.248 40.713 38.460 0.009 0.000 1.330 436 Y HN 0.123 nan 8.280 nan 0.000 0.457 437 T N 3.309 117.372 114.554 -0.818 0.000 2.775 437 T HA 0.424 4.775 4.350 0.000 0.000 0.320 437 T C -2.146 172.117 174.700 -0.729 0.000 1.597 437 T CA -0.488 61.315 62.100 -0.495 0.000 1.022 437 T CB 1.846 70.572 68.868 -0.238 0.000 1.485 437 T HN 0.820 nan 8.240 nan 0.000 0.494 438 Q N 0.846 120.447 119.800 -0.332 0.000 2.501 438 Q HA 0.757 5.097 4.340 0.000 0.000 0.288 438 Q C -1.988 173.922 176.000 -0.149 0.000 1.051 438 Q CA -0.924 54.728 55.803 -0.251 0.000 0.788 438 Q CB 1.918 30.616 28.738 -0.068 0.000 1.469 438 Q HN 0.393 nan 8.270 nan 0.000 0.416 439 K N 0.242 120.563 120.400 -0.132 0.000 2.588 439 K HA 0.444 4.764 4.320 0.000 0.000 0.250 439 K C -1.616 174.982 176.600 -0.004 0.000 0.972 439 K CA -0.188 56.060 56.287 -0.065 0.000 0.821 439 K CB 2.315 34.754 32.500 -0.101 0.000 1.249 439 K HN 0.510 nan 8.250 nan 0.000 0.442 440 S N 2.110 117.846 115.700 0.061 0.000 2.610 440 S HA 0.649 5.119 4.470 0.000 0.000 0.273 440 S C -1.187 173.536 174.600 0.205 0.000 1.274 440 S CA -0.549 57.730 58.200 0.132 0.000 1.023 440 S CB 0.589 63.857 63.200 0.112 0.000 0.962 440 S HN 0.444 nan 8.310 nan 0.000 0.523 441 L N 2.888 124.305 121.223 0.323 0.000 2.470 441 L HA 0.743 5.083 4.340 0.000 0.000 0.268 441 L C -0.635 176.577 176.870 0.569 0.000 0.964 441 L CA 0.203 55.306 54.840 0.439 0.000 0.839 441 L CB 1.457 43.816 42.059 0.499 0.000 1.276 441 L HN 0.789 nan 8.230 nan 0.000 0.403 442 S N 3.673 119.651 115.700 0.462 0.000 2.636 442 S HA 0.734 5.204 4.470 0.000 0.000 0.268 442 S C -1.399 173.099 174.600 -0.170 0.000 1.159 442 S CA -0.849 57.439 58.200 0.146 0.000 0.815 442 S CB 0.985 64.213 63.200 0.046 0.000 1.130 442 S HN 0.642 nan 8.310 nan 0.000 0.471 443 L N 0.000 120.878 121.223 -0.576 0.000 2.949 443 L HA 0.000 4.340 4.340 0.000 0.000 0.249 443 L CA 0.000 54.564 54.840 -0.460 0.000 0.813 443 L CB 0.000 41.621 42.059 -0.729 0.000 0.961 443 L HN 0.000 nan 8.230 nan 0.000 0.502