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 3c2s_1_A DATA FIRST_RESID 236 DATA SEQUENCE GGPSVFLFPP KPKDTLMISR TPEVTcVVVD VSHEDPEVKF NWYVDGVEVH DATA SEQUENCE NAKTKPREEQ YNSTYRVVSV LTVLHQDWLN GKEYKcKVSN KALPASIEKT DATA SEQUENCE ISKAKGQPRE PQVYTLPPSR EEMTKNQVSL TcLVKGFYPS DIAVEWESNG DATA SEQUENCE QPENNYKTTP PVLDSDGSFF LYSKLTVDKS RWQQGNVFSc SVMHEALHNH DATA SEQUENCE YTQKSLSLSP 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 3.887 3.960 -0.122 0.000 0.244 236 G C 0.000 174.910 174.900 0.017 0.000 0.946 236 G CA 0.000 45.110 45.100 0.017 0.000 0.502 237 G N 1.205 110.008 108.800 0.005 0.000 2.631 237 G HA2 0.510 4.396 3.960 -0.122 0.000 0.271 237 G HA3 0.510 4.396 3.960 -0.122 0.000 0.271 237 G C -2.207 172.693 174.900 -0.001 0.000 1.302 237 G CA -0.408 44.690 45.100 -0.003 0.000 1.002 237 G HN 0.374 nan 8.290 nan 0.000 0.519 238 P HA 0.275 nan 4.420 nan 0.000 0.272 238 P C -0.533 176.746 177.300 -0.035 0.000 1.240 238 P CA -0.150 62.945 63.100 -0.008 0.000 0.791 238 P CB 0.948 32.631 31.700 -0.028 0.000 0.978 239 S N -0.167 115.518 115.700 -0.026 0.000 2.521 239 S HA 0.497 4.894 4.470 -0.122 0.000 0.295 239 S C -0.763 173.723 174.600 -0.190 0.000 1.098 239 S CA -0.582 57.538 58.200 -0.133 0.000 0.999 239 S CB 1.076 64.244 63.200 -0.053 0.000 1.034 239 S HN 0.092 nan 8.310 nan 0.000 0.483 240 V N 3.846 123.530 119.914 -0.383 0.000 2.513 240 V HA 0.625 4.672 4.120 -0.122 0.000 0.299 240 V C -1.104 174.620 176.094 -0.618 0.000 1.035 240 V CA -0.508 61.618 62.300 -0.290 0.000 0.889 240 V CB 0.992 32.709 31.823 -0.177 0.000 0.988 240 V HN 0.805 nan 8.190 nan 0.000 0.440 241 F N 4.389 124.337 119.950 -0.004 0.000 2.551 241 F HA 0.762 5.215 4.527 -0.123 0.000 0.316 241 F C -0.488 175.135 175.800 -0.294 0.000 1.089 241 F CA -0.810 57.070 58.000 -0.200 0.000 0.915 241 F CB 2.090 40.998 39.000 -0.154 0.000 1.186 241 F HN 0.301 nan 8.300 nan 0.000 0.456 242 L N 3.573 124.567 121.223 -0.383 0.000 2.439 242 L HA 0.638 4.904 4.340 -0.122 0.000 0.270 242 L C -1.890 174.792 176.870 -0.313 0.000 0.972 242 L CA -0.512 54.219 54.840 -0.182 0.000 0.836 242 L CB 1.045 43.090 42.059 -0.023 0.000 1.255 242 L HN 0.417 nan 8.230 nan 0.000 0.404 243 F N 6.110 126.150 119.950 0.150 0.000 2.495 243 F HA 0.702 5.155 4.527 -0.124 0.000 0.327 243 F C -1.929 173.904 175.800 0.055 0.000 1.103 243 F CA -1.750 56.309 58.000 0.099 0.000 0.949 243 F CB 1.541 40.577 39.000 0.060 0.000 1.142 243 F HN 0.378 nan 8.300 nan 0.000 0.457 244 P HA 0.214 nan 4.420 nan 0.000 0.273 244 P C -2.680 174.548 177.300 -0.120 0.000 1.250 244 P CA -1.300 61.842 63.100 0.070 0.000 0.793 244 P CB 0.086 31.905 31.700 0.199 0.000 1.011 245 P HA 0.152 nan 4.420 nan 0.000 0.274 245 P C -0.167 176.998 177.300 -0.226 0.000 1.260 245 P CA -0.122 62.742 63.100 -0.394 0.000 0.793 245 P CB 0.124 31.419 31.700 -0.675 0.000 1.048 246 K N 1.848 122.139 120.400 -0.181 0.000 2.412 246 K HA 0.093 4.339 4.320 -0.122 0.000 0.281 246 K C -1.686 174.843 176.600 -0.117 0.000 1.027 246 K CA -1.657 54.561 56.287 -0.115 0.000 0.989 246 K CB -0.602 31.843 32.500 -0.093 0.000 0.935 246 K HN 0.235 nan 8.250 nan 0.000 0.475 247 P HA -0.249 nan 4.420 nan 0.000 0.216 247 P C 0.910 178.175 177.300 -0.059 0.000 1.157 247 P CA 1.840 64.909 63.100 -0.050 0.000 0.880 247 P CB 0.208 31.887 31.700 -0.034 0.000 0.791 248 K N -1.202 119.171 120.400 -0.046 0.000 2.366 248 K HA -0.065 4.181 4.320 -0.122 0.000 0.198 248 K C 1.274 177.853 176.600 -0.036 0.000 1.044 248 K CA 1.162 57.433 56.287 -0.027 0.000 0.973 248 K CB -0.543 31.954 32.500 -0.005 0.000 0.767 248 K HN -0.047 nan 8.250 nan 0.000 0.475 249 D N 1.708 122.064 120.400 -0.073 0.000 2.178 249 D HA -0.127 4.440 4.640 -0.122 0.000 0.202 249 D C 1.934 178.185 176.300 -0.081 0.000 0.974 249 D CA 1.908 55.856 54.000 -0.088 0.000 0.841 249 D CB -0.081 40.637 40.800 -0.137 0.000 0.953 249 D HN 0.548 nan 8.370 nan 0.000 0.478 250 T N -1.862 112.622 114.554 -0.118 0.000 3.055 250 T HA 0.013 4.290 4.350 -0.122 0.000 0.265 250 T C 1.923 176.610 174.700 -0.023 0.000 1.111 250 T CA 0.441 62.480 62.100 -0.101 0.000 1.118 250 T CB -0.148 68.638 68.868 -0.136 0.000 0.909 250 T HN 0.106 nan 8.240 nan 0.000 0.501 251 L N -0.748 120.477 121.223 0.003 0.000 2.590 251 L HA 0.501 4.768 4.340 -0.122 0.000 0.227 251 L C 0.724 177.715 176.870 0.202 0.000 1.099 251 L CA -0.003 54.855 54.840 0.031 0.000 0.872 251 L CB 0.062 42.123 42.059 0.005 0.000 1.088 251 L HN 0.218 nan 8.230 nan 0.000 0.479 252 M N 0.024 119.700 119.600 0.126 0.000 2.125 252 M HA 0.220 4.627 4.480 -0.122 0.000 0.321 252 M C 0.789 177.082 176.300 -0.012 0.000 0.983 252 M CA -0.094 55.238 55.300 0.053 0.000 0.934 252 M CB 2.761 35.362 32.600 0.002 0.000 1.542 252 M HN -0.003 nan 8.290 nan 0.000 0.424 253 I N 1.697 122.179 120.570 -0.147 0.000 2.916 253 I HA -0.195 3.902 4.170 -0.122 0.000 0.267 253 I C 1.963 177.981 176.117 -0.164 0.000 1.263 253 I CA 1.376 62.473 61.300 -0.339 0.000 1.471 253 I CB 0.342 38.054 38.000 -0.479 0.000 1.089 253 I HN 0.839 nan 8.210 nan 0.000 0.468 254 S N -0.135 115.502 115.700 -0.105 0.000 2.501 254 S HA 0.121 4.518 4.470 -0.122 0.000 0.220 254 S C 1.208 175.771 174.600 -0.061 0.000 0.997 254 S CA -0.435 57.718 58.200 -0.079 0.000 0.919 254 S CB 0.063 63.219 63.200 -0.073 0.000 0.778 254 S HN 0.333 nan 8.310 nan 0.000 0.523 255 R N 0.698 121.166 120.500 -0.053 0.000 2.517 255 R HA 0.512 4.778 4.340 -0.122 0.000 0.250 255 R C -0.608 175.660 176.300 -0.053 0.000 1.213 255 R CA -0.143 55.928 56.100 -0.050 0.000 1.146 255 R CB 0.124 30.397 30.300 -0.046 0.000 1.279 255 R HN 0.147 nan 8.270 nan 0.000 0.597 256 T N 2.488 116.999 114.554 -0.071 0.000 3.077 256 T HA 0.245 4.522 4.350 -0.122 0.000 0.359 256 T C -2.522 172.099 174.700 -0.132 0.000 1.108 256 T CA -1.374 60.673 62.100 -0.088 0.000 1.170 256 T CB 1.316 70.134 68.868 -0.083 0.000 1.045 256 T HN 0.392 nan 8.240 nan 0.000 0.505 257 P HA 0.512 nan 4.420 nan 0.000 0.278 257 P C -0.573 176.539 177.300 -0.313 0.000 1.238 257 P CA -0.378 62.557 63.100 -0.275 0.000 0.794 257 P CB 1.277 32.748 31.700 -0.381 0.000 0.955 258 E N 0.179 120.174 120.200 -0.342 0.000 2.340 258 E HA 0.456 4.733 4.350 -0.122 0.000 0.273 258 E C -1.141 175.258 176.600 -0.335 0.000 0.891 258 E CA -1.047 55.163 56.400 -0.317 0.000 0.757 258 E CB 2.269 31.838 29.700 -0.218 0.000 1.231 258 E HN 0.058 nan 8.360 nan 0.000 0.439 259 V N 1.941 121.670 119.914 -0.309 0.000 2.435 259 V HA 0.410 4.457 4.120 -0.122 0.000 0.290 259 V C -0.397 175.729 176.094 0.053 0.000 1.030 259 V CA -0.419 61.799 62.300 -0.137 0.000 0.881 259 V CB 1.860 33.617 31.823 -0.111 0.000 0.983 259 V HN 0.703 nan 8.190 nan 0.000 0.445 260 T N 3.596 118.265 114.554 0.191 0.000 2.786 260 T HA 0.259 4.536 4.350 -0.122 0.000 0.283 260 T C -0.531 174.410 174.700 0.401 0.000 0.992 260 T CA -0.231 62.023 62.100 0.257 0.000 0.954 260 T CB 1.018 69.984 68.868 0.163 0.000 0.934 260 T HN 0.738 nan 8.240 nan 0.000 0.440 261 c N 5.119 123.934 118.600 0.358 0.000 2.255 261 c HA 0.706 5.203 4.570 -0.122 0.000 0.326 261 c C -0.076 174.181 174.090 0.279 0.000 1.258 261 c CA -0.262 56.223 56.329 0.259 0.000 1.676 261 c CB -1.207 41.328 42.510 0.042 0.000 2.314 261 c HN 0.724 nan 8.230 nan 0.000 0.509 262 V N 7.477 127.619 119.914 0.381 0.000 2.448 262 V HA 0.476 4.523 4.120 -0.122 0.000 0.295 262 V C -0.210 176.101 176.094 0.362 0.000 1.025 262 V CA -0.367 62.172 62.300 0.398 0.000 0.859 262 V CB 1.754 33.874 31.823 0.496 0.000 0.988 262 V HN 0.712 nan 8.190 nan 0.000 0.431 263 V N 5.718 125.827 119.914 0.326 0.000 2.435 263 V HA 0.752 4.799 4.120 -0.122 0.000 0.290 263 V C -0.021 176.198 176.094 0.207 0.000 1.030 263 V CA -0.586 61.839 62.300 0.208 0.000 0.881 263 V CB 1.464 33.352 31.823 0.109 0.000 0.983 263 V HN 0.725 nan 8.190 nan 0.000 0.445 264 V N -0.088 119.941 119.914 0.191 0.000 3.126 264 V HA 0.760 4.806 4.120 -0.122 0.000 0.314 264 V C -0.155 176.015 176.094 0.126 0.000 1.138 264 V CA -0.921 61.487 62.300 0.180 0.000 1.034 264 V CB 1.768 33.731 31.823 0.233 0.000 1.075 264 V HN 0.747 nan 8.190 nan 0.000 0.442 265 D N -0.630 119.837 120.400 0.112 0.000 2.835 265 D HA -0.128 4.438 4.640 -0.122 0.000 0.230 265 D C -0.117 176.227 176.300 0.074 0.000 1.130 265 D CA 0.881 54.933 54.000 0.086 0.000 0.738 265 D CB -1.209 39.637 40.800 0.077 0.000 1.090 265 D HN 0.626 nan 8.370 nan 0.000 0.433 266 V N 1.119 121.085 119.914 0.087 0.000 2.470 266 V HA 0.241 4.288 4.120 -0.122 0.000 0.276 266 V C 1.520 177.678 176.094 0.105 0.000 1.040 266 V CA 0.235 62.586 62.300 0.086 0.000 1.008 266 V CB 1.441 33.328 31.823 0.106 0.000 0.990 266 V HN 0.407 nan 8.190 nan 0.000 0.477 267 S N 4.579 120.335 115.700 0.094 0.000 2.562 267 S HA 0.153 4.550 4.470 -0.122 0.000 0.256 267 S C 0.892 175.585 174.600 0.156 0.000 1.248 267 S CA 0.097 58.381 58.200 0.141 0.000 0.988 267 S CB 0.298 63.570 63.200 0.121 0.000 1.035 267 S HN 0.755 nan 8.310 nan 0.000 0.548 268 H N -0.397 118.785 119.070 0.186 0.000 2.927 268 H HA 0.227 4.710 4.556 -0.122 0.000 0.255 268 H C 1.786 177.187 175.328 0.122 0.000 0.974 268 H CA 0.411 56.614 56.048 0.257 0.000 1.199 268 H CB 0.281 30.157 29.762 0.190 0.000 1.447 268 H HN 0.665 nan 8.280 nan 0.000 0.467 269 E N 1.125 121.441 120.200 0.193 0.000 2.072 269 E HA -0.049 4.228 4.350 -0.122 0.000 0.190 269 E C -0.143 176.490 176.600 0.054 0.000 0.982 269 E CA 0.832 57.292 56.400 0.101 0.000 0.803 269 E CB 0.191 29.935 29.700 0.074 0.000 0.755 269 E HN 0.390 nan 8.360 nan 0.000 0.453 270 D N 1.127 121.554 120.400 0.044 0.000 2.441 270 D HA 0.140 4.707 4.640 -0.122 0.000 0.287 270 D C -1.860 174.430 176.300 -0.016 0.000 1.198 270 D CA -1.326 52.677 54.000 0.005 0.000 0.894 270 D CB 1.562 42.363 40.800 0.003 0.000 1.070 270 D HN 0.036 nan 8.370 nan 0.000 0.499 271 P HA 0.007 nan 4.420 nan 0.000 0.226 271 P C 0.182 177.392 177.300 -0.149 0.000 1.160 271 P CA 0.389 63.408 63.100 -0.135 0.000 0.837 271 P CB 0.938 32.472 31.700 -0.277 0.000 0.860 272 E N 0.913 121.041 120.200 -0.119 0.000 2.316 272 E HA 0.293 4.570 4.350 -0.122 0.000 0.275 272 E C -0.053 176.485 176.600 -0.103 0.000 1.029 272 E CA -0.298 56.039 56.400 -0.106 0.000 0.871 272 E CB 1.257 30.910 29.700 -0.079 0.000 1.022 272 E HN -0.029 nan 8.360 nan 0.000 0.418 273 V N 2.469 122.311 119.914 -0.119 0.000 2.823 273 V HA 0.412 4.458 4.120 -0.122 0.000 0.312 273 V C -0.004 175.964 176.094 -0.211 0.000 1.072 273 V CA -1.013 61.168 62.300 -0.198 0.000 0.937 273 V CB 2.325 33.981 31.823 -0.278 0.000 1.013 273 V HN 0.498 nan 8.190 nan 0.000 0.430 274 K N 2.163 122.401 120.400 -0.269 0.000 2.323 274 K HA 0.630 4.877 4.320 -0.122 0.000 0.259 274 K C -1.774 174.649 176.600 -0.295 0.000 0.947 274 K CA -0.498 55.691 56.287 -0.164 0.000 0.819 274 K CB 1.263 33.716 32.500 -0.078 0.000 1.109 274 K HN 0.517 nan 8.250 nan 0.000 0.429 275 F N 2.704 122.648 119.950 -0.010 0.000 2.410 275 F HA 0.334 4.789 4.527 -0.120 0.000 0.349 275 F C 0.472 176.233 175.800 -0.065 0.000 1.117 275 F CA -0.445 57.508 58.000 -0.078 0.000 1.104 275 F CB 1.291 40.264 39.000 -0.045 0.000 1.122 275 F HN 0.451 nan 8.300 nan 0.000 0.483 276 N N 2.378 121.092 118.700 0.023 0.000 2.430 276 N HA 0.503 5.170 4.740 -0.122 0.000 0.298 276 N C -1.674 173.704 175.510 -0.220 0.000 1.130 276 N CA -0.839 52.181 53.050 -0.050 0.000 0.894 276 N CB 1.682 40.196 38.487 0.045 0.000 1.209 276 N HN 0.488 nan 8.380 nan 0.000 0.503 277 W N 1.103 122.162 121.300 -0.401 0.000 3.022 277 W HA 0.430 5.019 4.660 -0.117 0.000 0.335 277 W C -1.358 174.775 176.519 -0.643 0.000 1.133 277 W CA -0.502 56.676 57.345 -0.277 0.000 1.219 277 W CB 1.186 30.574 29.460 -0.120 0.000 1.409 277 W HN 0.388 nan 8.180 nan 0.000 0.507 278 Y N 1.444 121.920 120.300 0.294 0.000 2.433 278 Y HA 0.539 5.015 4.550 -0.122 0.000 0.337 278 Y C -0.460 175.502 175.900 0.102 0.000 1.026 278 Y CA -1.406 56.772 58.100 0.130 0.000 1.037 278 Y CB 1.541 40.037 38.460 0.061 0.000 1.245 278 Y HN -0.021 nan 8.280 nan 0.000 0.443 279 V N 3.837 123.823 119.914 0.120 0.000 2.294 279 V HA 0.226 4.272 4.120 -0.122 0.000 0.272 279 V C -0.345 175.691 176.094 -0.096 0.000 1.027 279 V CA -0.670 61.565 62.300 -0.107 0.000 0.823 279 V CB 0.678 32.441 31.823 -0.100 0.000 1.030 279 V HN 0.947 nan 8.190 nan 0.000 0.457 280 D N 4.509 124.828 120.400 -0.135 0.000 2.870 280 D HA -0.191 4.376 4.640 -0.122 0.000 0.228 280 D C 1.298 177.588 176.300 -0.016 0.000 1.147 280 D CA 1.691 55.643 54.000 -0.081 0.000 0.757 280 D CB -1.088 39.658 40.800 -0.091 0.000 1.091 280 D HN 1.292 nan 8.370 nan 0.000 0.429 281 G N -2.221 106.600 108.800 0.036 0.000 2.176 281 G HA2 -0.272 3.615 3.960 -0.122 0.000 0.253 281 G HA3 -0.272 3.615 3.960 -0.122 0.000 0.253 281 G C 0.276 175.253 174.900 0.128 0.000 0.979 281 G CA 0.242 45.355 45.100 0.023 0.000 0.641 281 G HN 0.620 nan 8.290 nan 0.000 0.530 282 V N 0.790 120.805 119.914 0.168 0.000 2.459 282 V HA 0.545 4.591 4.120 -0.122 0.000 0.295 282 V C 0.559 176.753 176.094 0.167 0.000 1.029 282 V CA -0.886 61.507 62.300 0.154 0.000 0.874 282 V CB 1.859 33.722 31.823 0.068 0.000 0.985 282 V HN 0.390 nan 8.190 nan 0.000 0.438 283 E N 2.457 122.726 120.200 0.114 0.000 2.366 283 E HA 0.501 4.778 4.350 -0.122 0.000 0.266 283 E C -0.671 175.729 176.600 -0.333 0.000 1.051 283 E CA -0.251 56.031 56.400 -0.197 0.000 0.884 283 E CB 1.621 31.192 29.700 -0.215 0.000 1.006 283 E HN 0.668 nan 8.360 nan 0.000 0.417 284 V N 1.540 121.153 119.914 -0.500 0.000 3.130 284 V HA 0.438 4.485 4.120 -0.122 0.000 0.310 284 V C -0.413 175.313 176.094 -0.614 0.000 1.158 284 V CA -0.508 61.523 62.300 -0.448 0.000 1.029 284 V CB 2.033 33.767 31.823 -0.148 0.000 1.057 284 V HN 0.867 nan 8.190 nan 0.000 0.436 285 H N 1.839 120.899 119.070 -0.017 0.000 3.398 285 H HA 0.191 4.674 4.556 -0.122 0.000 0.260 285 H C 0.898 176.204 175.328 -0.038 0.000 1.189 285 H CA 0.646 56.689 56.048 -0.007 0.000 1.145 285 H CB 0.377 30.140 29.762 0.001 0.000 1.599 285 H HN 0.888 nan 8.280 nan 0.000 0.615 286 N N 1.419 120.107 118.700 -0.019 0.000 2.449 286 N HA 0.042 4.709 4.740 -0.122 0.000 0.191 286 N C 0.650 176.063 175.510 -0.162 0.000 1.161 286 N CA 0.055 53.065 53.050 -0.068 0.000 0.863 286 N CB 0.187 38.630 38.487 -0.074 0.000 0.980 286 N HN 0.071 nan 8.380 nan 0.000 0.458 287 A N 0.955 123.630 122.820 -0.242 0.000 2.425 287 A HA 0.288 4.535 4.320 -0.122 0.000 0.242 287 A C 0.248 177.750 177.584 -0.138 0.000 1.077 287 A CA -0.104 51.722 52.037 -0.351 0.000 0.781 287 A CB 0.443 19.083 19.000 -0.600 0.000 1.020 287 A HN 0.143 nan 8.150 nan 0.000 0.494 288 K N 2.320 122.635 120.400 -0.141 0.000 2.521 288 K HA 0.298 4.545 4.320 -0.122 0.000 0.248 288 K C -0.791 175.775 176.600 -0.057 0.000 0.978 288 K CA -0.132 56.111 56.287 -0.073 0.000 0.947 288 K CB 1.296 33.746 32.500 -0.083 0.000 1.165 288 K HN 0.735 nan 8.250 nan 0.000 0.445 289 T N 3.117 117.662 114.554 -0.016 0.000 2.869 289 T HA 0.233 4.509 4.350 -0.122 0.000 0.295 289 T C 0.336 175.043 174.700 0.013 0.000 0.987 289 T CA -0.668 61.420 62.100 -0.020 0.000 1.109 289 T CB 0.911 69.820 68.868 0.067 0.000 0.932 289 T HN 0.076 nan 8.240 nan 0.000 0.518 290 K N 3.196 123.605 120.400 0.015 0.000 2.144 290 K HA 0.340 4.587 4.320 -0.122 0.000 0.270 290 K C -2.384 174.250 176.600 0.057 0.000 1.005 290 K CA -2.610 53.695 56.287 0.030 0.000 0.932 290 K CB -0.002 32.514 32.500 0.027 0.000 1.021 290 K HN 0.383 nan 8.250 nan 0.000 0.462 291 P HA 0.002 nan 4.420 nan 0.000 0.264 291 P C -0.281 177.058 177.300 0.065 0.000 1.193 291 P CA -0.041 63.088 63.100 0.048 0.000 0.763 291 P CB 0.279 32.001 31.700 0.037 0.000 0.810 292 R N 2.070 122.607 120.500 0.062 0.000 2.590 292 R HA 0.308 4.575 4.340 -0.122 0.000 0.274 292 R C -0.222 176.165 176.300 0.144 0.000 1.061 292 R CA -0.267 55.888 56.100 0.091 0.000 1.081 292 R CB 0.501 30.812 30.300 0.018 0.000 0.984 292 R HN 0.435 nan 8.270 nan 0.000 0.448 293 E N 1.165 121.478 120.200 0.190 0.000 2.256 293 E HA 0.169 4.446 4.350 -0.122 0.000 0.267 293 E C -1.174 175.547 176.600 0.202 0.000 0.892 293 E CA -0.955 55.554 56.400 0.182 0.000 0.775 293 E CB 2.286 32.057 29.700 0.119 0.000 1.207 293 E HN 0.589 nan 8.360 nan 0.000 0.420 294 E N 1.901 122.155 120.200 0.090 0.000 2.197 294 E HA 0.099 4.376 4.350 -0.122 0.000 0.281 294 E C -0.835 175.713 176.600 -0.087 0.000 0.995 294 E CA -0.651 55.641 56.400 -0.179 0.000 0.808 294 E CB 0.880 30.401 29.700 -0.299 0.000 1.093 294 E HN 0.278 nan 8.360 nan 0.000 0.394 295 Q N 2.580 122.319 119.800 -0.101 0.000 2.235 295 Q HA 0.140 4.407 4.340 -0.122 0.000 0.256 295 Q C -0.457 175.566 176.000 0.037 0.000 0.951 295 Q CA -0.496 55.331 55.803 0.040 0.000 0.890 295 Q CB 0.879 29.651 28.738 0.057 0.000 1.279 295 Q HN 0.631 nan 8.270 nan 0.000 0.444 296 Y N 2.190 122.479 120.300 -0.018 0.000 2.981 296 Y HA -0.076 4.401 4.550 -0.122 0.000 0.378 296 Y C 0.613 176.508 175.900 -0.009 0.000 1.047 296 Y CA 0.288 58.379 58.100 -0.015 0.000 1.698 296 Y CB -0.623 37.831 38.460 -0.011 0.000 1.780 296 Y HN 0.530 nan 8.280 nan 0.000 0.452 297 N N -3.103 115.641 118.700 0.073 0.000 2.217 297 N HA 0.043 4.710 4.740 -0.122 0.000 0.239 297 N C -0.262 175.263 175.510 0.026 0.000 1.330 297 N CA 0.099 53.177 53.050 0.048 0.000 0.838 297 N CB -0.044 38.479 38.487 0.061 0.000 1.287 297 N HN -0.080 nan 8.380 nan 0.000 0.498 298 S N -0.804 114.901 115.700 0.008 0.000 3.978 298 S HA -0.111 4.285 4.470 -0.122 0.000 0.402 298 S C -0.640 174.128 174.600 0.280 0.000 0.927 298 S CA 0.794 59.032 58.200 0.063 0.000 1.197 298 S CB -1.880 61.269 63.200 -0.085 0.000 0.855 298 S HN 0.668 nan 8.310 nan 0.000 0.524 299 T N 0.561 115.184 114.554 0.115 0.000 3.012 299 T HA 0.551 4.828 4.350 -0.122 0.000 0.330 299 T C -1.183 173.345 174.700 -0.287 0.000 1.321 299 T CA -0.547 61.522 62.100 -0.052 0.000 1.067 299 T CB 0.795 69.687 68.868 0.039 0.000 1.235 299 T HN 0.213 nan 8.240 nan 0.000 0.479 300 Y N 1.514 121.727 120.300 -0.146 0.000 2.374 300 Y HA 0.712 5.188 4.550 -0.122 0.000 0.322 300 Y C 0.801 176.705 175.900 0.006 0.000 1.275 300 Y CA -0.981 57.070 58.100 -0.081 0.000 1.307 300 Y CB 0.889 39.276 38.460 -0.122 0.000 1.282 300 Y HN 0.395 nan 8.280 nan 0.000 0.509 301 R N 1.053 121.675 120.500 0.204 0.000 2.476 301 R HA 0.745 5.012 4.340 -0.122 0.000 0.305 301 R C -2.366 174.044 176.300 0.184 0.000 0.965 301 R CA -0.574 55.629 56.100 0.172 0.000 0.867 301 R CB 1.041 31.424 30.300 0.138 0.000 1.176 301 R HN 0.570 nan 8.270 nan 0.000 0.447 302 V N 4.267 124.307 119.914 0.210 0.000 2.531 302 V HA 0.484 4.531 4.120 -0.122 0.000 0.301 302 V C -0.547 175.735 176.094 0.312 0.000 1.034 302 V CA -0.938 61.513 62.300 0.252 0.000 0.865 302 V CB 1.768 33.763 31.823 0.287 0.000 0.995 302 V HN 0.471 nan 8.190 nan 0.000 0.424 303 V N 2.863 122.889 119.914 0.186 0.000 2.459 303 V HA 0.593 4.640 4.120 -0.122 0.000 0.295 303 V C 0.113 176.134 176.094 -0.121 0.000 1.029 303 V CA -0.184 62.168 62.300 0.086 0.000 0.874 303 V CB 1.935 33.798 31.823 0.068 0.000 0.985 303 V HN 0.909 nan 8.190 nan 0.000 0.438 304 S N 3.592 119.075 115.700 -0.361 0.000 2.478 304 S HA 0.720 5.117 4.470 -0.122 0.000 0.312 304 S C -0.761 173.856 174.600 0.028 0.000 1.094 304 S CA -0.447 57.532 58.200 -0.368 0.000 1.081 304 S CB 1.429 64.043 63.200 -0.977 0.000 1.007 304 S HN 0.473 nan 8.310 nan 0.000 0.475 305 V N 5.790 125.672 119.914 -0.054 0.000 2.398 305 V HA 0.571 4.618 4.120 -0.122 0.000 0.286 305 V C -0.531 175.344 176.094 -0.364 0.000 1.026 305 V CA -0.734 61.490 62.300 -0.127 0.000 0.868 305 V CB 1.306 33.059 31.823 -0.116 0.000 0.982 305 V HN 0.758 nan 8.190 nan 0.000 0.443 306 L N 4.630 125.506 121.223 -0.580 0.000 2.349 306 L HA 0.595 4.862 4.340 -0.122 0.000 0.278 306 L C 0.344 176.929 176.870 -0.476 0.000 0.996 306 L CA 0.376 54.761 54.840 -0.758 0.000 0.825 306 L CB 2.009 43.198 42.059 -1.450 0.000 1.243 306 L HN 0.693 nan 8.230 nan 0.000 0.412 307 T N 4.438 118.785 114.554 -0.344 0.000 2.916 307 T HA 0.415 4.691 4.350 -0.122 0.000 0.303 307 T C -0.062 174.493 174.700 -0.242 0.000 1.025 307 T CA -0.008 61.937 62.100 -0.258 0.000 1.142 307 T CB 0.610 69.372 68.868 -0.176 0.000 0.947 307 T HN 0.543 nan 8.240 nan 0.000 0.544 308 V N 2.546 122.306 119.914 -0.256 0.000 2.732 308 V HA 0.667 4.714 4.120 -0.122 0.000 0.310 308 V C -0.194 175.877 176.094 -0.039 0.000 1.053 308 V CA -1.262 60.938 62.300 -0.166 0.000 0.957 308 V CB 1.090 32.687 31.823 -0.377 0.000 1.018 308 V HN 0.737 nan 8.190 nan 0.000 0.452 309 L N 2.363 123.636 121.223 0.083 0.000 2.371 309 L HA 0.368 4.635 4.340 -0.122 0.000 0.272 309 L C 1.700 178.665 176.870 0.158 0.000 1.124 309 L CA -0.278 54.628 54.840 0.109 0.000 0.816 309 L CB 0.559 42.690 42.059 0.119 0.000 1.129 309 L HN 1.009 nan 8.230 nan 0.000 0.448 310 H N 1.996 121.100 119.070 0.057 0.000 2.319 310 H HA -0.245 4.292 4.556 -0.031 0.000 0.297 310 H C 1.970 177.370 175.328 0.121 0.000 1.097 310 H CA 2.560 58.650 56.048 0.069 0.000 1.285 310 H CB 0.299 30.087 29.762 0.042 0.000 1.368 310 H HN 0.711 nan 8.280 nan 0.000 0.495 311 Q N 0.201 120.092 119.800 0.151 0.000 2.123 311 Q HA -0.131 4.135 4.340 -0.122 0.000 0.199 311 Q C 1.382 177.426 176.000 0.074 0.000 0.966 311 Q CA 1.616 57.475 55.803 0.093 0.000 0.845 311 Q CB -0.215 28.616 28.738 0.155 0.000 0.907 311 Q HN 0.515 nan 8.270 nan 0.000 0.439 312 D N 0.517 121.000 120.400 0.138 0.000 2.117 312 D HA -0.137 4.430 4.640 -0.122 0.000 0.197 312 D C 1.545 177.983 176.300 0.231 0.000 0.987 312 D CA 1.033 55.139 54.000 0.178 0.000 0.829 312 D CB -0.589 40.367 40.800 0.260 0.000 0.961 312 D HN 0.409 nan 8.370 nan 0.000 0.460 313 W N 1.206 122.545 121.300 0.064 0.000 2.378 313 W HA -0.115 4.467 4.660 -0.131 0.000 0.313 313 W C 1.802 178.303 176.519 -0.030 0.000 1.197 313 W CA 0.711 58.083 57.345 0.044 0.000 1.304 313 W CB -0.373 29.043 29.460 -0.074 0.000 1.148 313 W HN -0.025 nan 8.180 nan 0.000 0.494 314 L N 1.092 122.290 121.223 -0.042 0.000 2.191 314 L HA -0.228 4.039 4.340 -0.122 0.000 0.212 314 L C 1.516 178.312 176.870 -0.123 0.000 1.103 314 L CA 1.034 55.781 54.840 -0.155 0.000 0.769 314 L CB -0.891 41.043 42.059 -0.209 0.000 0.908 314 L HN -0.058 nan 8.230 nan 0.000 0.438 315 N N 0.409 119.066 118.700 -0.071 0.000 2.434 315 N HA 0.027 4.694 4.740 -0.122 0.000 0.196 315 N C 1.287 176.746 175.510 -0.084 0.000 1.183 315 N CA 0.898 53.918 53.050 -0.050 0.000 0.849 315 N CB 0.454 38.936 38.487 -0.008 0.000 0.992 315 N HN 0.382 nan 8.380 nan 0.000 0.460 316 G N 0.780 109.482 108.800 -0.162 0.000 2.153 316 G HA2 -0.326 3.561 3.960 -0.122 0.000 0.252 316 G HA3 -0.326 3.561 3.960 -0.122 0.000 0.252 316 G C 0.117 174.919 174.900 -0.162 0.000 0.994 316 G CA -0.012 44.972 45.100 -0.194 0.000 0.698 316 G HN 0.313 nan 8.290 nan 0.000 0.521 317 K N 0.587 120.911 120.400 -0.127 0.000 2.527 317 K HA 0.176 4.423 4.320 -0.122 0.000 0.278 317 K C 0.392 176.832 176.600 -0.267 0.000 0.981 317 K CA 0.550 56.727 56.287 -0.184 0.000 1.009 317 K CB 0.524 32.917 32.500 -0.179 0.000 0.895 317 K HN 0.502 nan 8.250 nan 0.000 0.493 318 E N 2.099 122.107 120.200 -0.320 0.000 2.166 318 E HA 0.185 4.462 4.350 -0.122 0.000 0.275 318 E C -1.234 175.205 176.600 -0.267 0.000 0.941 318 E CA -0.569 55.721 56.400 -0.183 0.000 0.784 318 E CB 0.944 30.592 29.700 -0.087 0.000 1.115 318 E HN 0.325 nan 8.360 nan 0.000 0.399 319 Y N 1.927 122.335 120.300 0.181 0.000 2.388 319 Y HA 0.256 4.731 4.550 -0.124 0.000 0.328 319 Y C 0.180 176.249 175.900 0.282 0.000 0.963 319 Y CA -0.716 57.558 58.100 0.291 0.000 1.240 319 Y CB 1.180 39.871 38.460 0.386 0.000 1.118 319 Y HN 0.239 nan 8.280 nan 0.000 0.484 320 K N 2.874 123.498 120.400 0.373 0.000 2.183 320 K HA 0.580 4.827 4.320 -0.122 0.000 0.274 320 K C -1.189 175.522 176.600 0.185 0.000 1.009 320 K CA -0.532 55.903 56.287 0.248 0.000 0.888 320 K CB 0.924 33.533 32.500 0.182 0.000 1.078 320 K HN 0.773 nan 8.250 nan 0.000 0.459 321 c N 5.480 124.025 118.600 -0.092 0.000 2.281 321 c HA 0.428 4.924 4.570 -0.122 0.000 0.323 321 c C -0.595 173.383 174.090 -0.187 0.000 1.270 321 c CA -0.737 55.306 56.329 -0.476 0.000 1.559 321 c CB -0.239 41.845 42.510 -0.710 0.000 2.239 321 c HN 0.904 nan 8.230 nan 0.000 0.488 322 K N 4.677 125.017 120.400 -0.101 0.000 2.183 322 K HA 0.696 4.942 4.320 -0.122 0.000 0.274 322 K C -1.213 175.308 176.600 -0.133 0.000 1.009 322 K CA -0.381 55.885 56.287 -0.035 0.000 0.888 322 K CB 1.267 33.844 32.500 0.130 0.000 1.078 322 K HN 0.610 nan 8.250 nan 0.000 0.459 323 V N 2.832 122.639 119.914 -0.178 0.000 2.483 323 V HA 0.290 4.337 4.120 -0.122 0.000 0.297 323 V C -0.815 175.146 176.094 -0.223 0.000 1.027 323 V CA -0.652 61.459 62.300 -0.315 0.000 0.855 323 V CB 1.843 33.472 31.823 -0.324 0.000 0.995 323 V HN 0.755 nan 8.190 nan 0.000 0.424 324 S N 4.219 119.777 115.700 -0.236 0.000 2.502 324 S HA 0.701 5.098 4.470 -0.122 0.000 0.304 324 S C -0.771 173.739 174.600 -0.149 0.000 1.097 324 S CA -0.624 57.487 58.200 -0.149 0.000 1.045 324 S CB 1.410 64.549 63.200 -0.101 0.000 1.019 324 S HN 0.794 nan 8.310 nan 0.000 0.481 325 N N 1.707 120.343 118.700 -0.107 0.000 2.493 325 N HA 0.155 4.822 4.740 -0.122 0.000 0.279 325 N C -1.502 173.972 175.510 -0.059 0.000 1.082 325 N CA -0.568 52.429 53.050 -0.089 0.000 0.963 325 N CB 0.954 39.385 38.487 -0.095 0.000 1.627 325 N HN 0.415 nan 8.380 nan 0.000 0.499 326 K N 2.650 123.022 120.400 -0.047 0.000 2.146 326 K HA 0.405 4.651 4.320 -0.122 0.000 0.220 326 K C 0.160 176.745 176.600 -0.025 0.000 1.227 326 K CA 0.353 56.621 56.287 -0.032 0.000 1.185 326 K CB -0.017 32.467 32.500 -0.026 0.000 1.333 326 K HN 0.545 nan 8.250 nan 0.000 0.242 327 A N 1.743 124.548 122.820 -0.026 0.000 2.031 327 A HA 0.080 4.327 4.320 -0.122 0.000 0.159 327 A C -0.097 177.475 177.584 -0.020 0.000 2.021 327 A CA -0.487 51.540 52.037 -0.017 0.000 1.557 327 A CB 0.106 19.098 19.000 -0.012 0.000 1.617 327 A HN 0.355 nan 8.150 nan 0.000 0.297 328 L N 1.905 123.110 121.223 -0.031 0.000 2.371 328 L HA 0.306 4.572 4.340 -0.122 0.000 0.272 328 L C -0.790 176.062 176.870 -0.030 0.000 1.124 328 L CA -1.611 53.209 54.840 -0.034 0.000 0.816 328 L CB 0.747 42.776 42.059 -0.049 0.000 1.129 328 L HN 0.203 nan 8.230 nan 0.000 0.448 329 P HA -0.111 nan 4.420 nan 0.000 0.216 329 P C -0.021 177.262 177.300 -0.028 0.000 1.153 329 P CA 1.057 64.142 63.100 -0.024 0.000 0.858 329 P CB 0.287 31.974 31.700 -0.022 0.000 0.789 330 A N -1.465 121.333 122.820 -0.035 0.000 2.569 330 A HA 0.557 4.804 4.320 -0.122 0.000 0.290 330 A C -0.071 177.482 177.584 -0.052 0.000 1.136 330 A CA -0.441 51.572 52.037 -0.040 0.000 0.710 330 A CB 0.919 19.896 19.000 -0.038 0.000 1.303 330 A HN -0.061 nan 8.150 nan 0.000 0.413 331 S N -0.581 115.086 115.700 -0.055 0.000 2.572 331 S HA 0.369 4.766 4.470 -0.122 0.000 0.267 331 S C -0.040 174.513 174.600 -0.079 0.000 1.361 331 S CA 0.233 58.390 58.200 -0.070 0.000 1.009 331 S CB -0.113 63.050 63.200 -0.062 0.000 0.888 331 S HN 0.416 nan 8.310 nan 0.000 0.553 332 I N 1.770 122.281 120.570 -0.098 0.000 2.362 332 I HA 0.373 4.470 4.170 -0.122 0.000 0.289 332 I C -0.044 176.011 176.117 -0.104 0.000 0.994 332 I CA -0.255 60.981 61.300 -0.106 0.000 1.158 332 I CB 1.393 39.315 38.000 -0.129 0.000 1.315 332 I HN 0.507 nan 8.210 nan 0.000 0.451 333 E N 6.172 126.317 120.200 -0.092 0.000 2.171 333 E HA 0.479 4.756 4.350 -0.122 0.000 0.271 333 E C -0.977 175.574 176.600 -0.083 0.000 0.916 333 E CA -1.015 55.336 56.400 -0.082 0.000 0.774 333 E CB 2.155 31.809 29.700 -0.077 0.000 1.128 333 E HN 0.300 nan 8.360 nan 0.000 0.403 334 K N 1.950 122.306 120.400 -0.075 0.000 2.397 334 K HA 0.428 4.675 4.320 -0.122 0.000 0.253 334 K C -0.933 175.664 176.600 -0.005 0.000 0.932 334 K CA -0.602 55.649 56.287 -0.059 0.000 0.795 334 K CB 2.304 34.750 32.500 -0.090 0.000 1.159 334 K HN 0.415 nan 8.250 nan 0.000 0.424 335 T N 2.851 117.416 114.554 0.018 0.000 2.823 335 T HA 0.608 4.885 4.350 -0.122 0.000 0.279 335 T C -0.433 174.329 174.700 0.103 0.000 0.998 335 T CA -0.531 61.612 62.100 0.071 0.000 0.994 335 T CB 1.171 70.062 68.868 0.038 0.000 0.960 335 T HN 0.479 nan 8.240 nan 0.000 0.448 336 I N 2.425 123.111 120.570 0.194 0.000 2.769 336 I HA 0.702 4.799 4.170 -0.122 0.000 0.298 336 I C -0.659 175.615 176.117 0.262 0.000 1.128 336 I CA -0.080 61.356 61.300 0.228 0.000 1.031 336 I CB 1.866 40.043 38.000 0.295 0.000 1.235 336 I HN 0.827 nan 8.210 nan 0.000 0.423 337 S N 4.778 120.536 115.700 0.097 0.000 2.656 337 S HA 0.480 4.877 4.470 -0.122 0.000 0.273 337 S C -0.938 173.368 174.600 -0.491 0.000 1.168 337 S CA -1.011 57.044 58.200 -0.241 0.000 0.817 337 S CB 1.304 64.384 63.200 -0.200 0.000 1.146 337 S HN 0.729 nan 8.310 nan 0.000 0.475 338 K N 0.600 120.336 120.400 -1.107 0.000 2.469 338 K HA 0.382 4.628 4.320 -0.122 0.000 0.274 338 K C 0.512 176.959 176.600 -0.256 0.000 0.983 338 K CA 0.203 56.081 56.287 -0.681 0.000 0.974 338 K CB 0.117 32.046 32.500 -0.951 0.000 0.913 338 K HN 0.907 nan 8.250 nan 0.000 0.493 339 A N 4.218 126.974 122.820 -0.107 0.000 2.580 339 A HA -0.043 4.204 4.320 -0.122 0.000 0.244 339 A C -0.146 177.424 177.584 -0.024 0.000 1.045 339 A CA 0.594 52.602 52.037 -0.048 0.000 0.761 339 A CB -0.043 18.918 19.000 -0.065 0.000 0.962 339 A HN 0.757 nan 8.150 nan 0.000 0.512 340 K N 1.009 121.426 120.400 0.029 0.000 2.118 340 K HA 0.584 4.831 4.320 -0.122 0.000 0.240 340 K C 0.569 177.294 176.600 0.209 0.000 1.035 340 K CA 0.689 57.013 56.287 0.063 0.000 0.899 340 K CB 0.655 33.176 32.500 0.035 0.000 1.085 340 K HN 1.585 nan 8.250 nan 0.000 0.498 341 G N 0.471 109.375 108.800 0.174 0.000 2.640 341 G HA2 -0.133 3.754 3.960 -0.122 0.000 0.686 341 G HA3 -0.133 3.754 3.960 -0.122 0.000 0.686 341 G C -1.291 173.709 174.900 0.167 0.000 1.229 341 G CA -1.016 44.201 45.100 0.195 0.000 0.796 341 G HN 0.313 nan 8.290 nan 0.000 0.654 342 Q N 1.292 121.106 119.800 0.023 0.000 2.247 342 Q HA 0.181 4.448 4.340 -0.122 0.000 0.288 342 Q C -1.662 174.423 176.000 0.142 0.000 1.079 342 Q CA -0.503 55.325 55.803 0.040 0.000 0.932 342 Q CB 0.988 29.709 28.738 -0.028 0.000 1.133 342 Q HN 0.540 nan 8.270 nan 0.000 0.377 343 P HA 0.150 nan 4.420 nan 0.000 0.275 343 P C -0.704 176.739 177.300 0.238 0.000 1.227 343 P CA 0.004 63.279 63.100 0.292 0.000 0.781 343 P CB 0.892 32.727 31.700 0.225 0.000 0.906 344 R N 1.504 122.183 120.500 0.298 0.000 2.513 344 R HA 0.308 4.575 4.340 -0.122 0.000 0.301 344 R C 0.061 176.452 176.300 0.152 0.000 0.968 344 R CA -0.805 55.408 56.100 0.189 0.000 0.872 344 R CB 1.994 32.386 30.300 0.155 0.000 1.177 344 R HN 0.522 nan 8.270 nan 0.000 0.444 345 E N 5.161 125.422 120.200 0.101 0.000 2.324 345 E HA 0.102 4.378 4.350 -0.122 0.000 0.271 345 E C -1.884 174.711 176.600 -0.008 0.000 1.028 345 E CA -1.705 54.723 56.400 0.047 0.000 0.890 345 E CB 0.769 30.503 29.700 0.057 0.000 1.004 345 E HN 0.227 nan 8.360 nan 0.000 0.431 346 P HA -0.039 nan 4.420 nan 0.000 0.269 346 P C -1.232 175.998 177.300 -0.117 0.000 1.209 346 P CA 0.259 63.318 63.100 -0.069 0.000 0.776 346 P CB 0.526 32.099 31.700 -0.213 0.000 0.876 347 Q N 0.612 120.324 119.800 -0.147 0.000 2.314 347 Q HA 0.469 4.736 4.340 -0.122 0.000 0.259 347 Q C -0.711 174.937 176.000 -0.587 0.000 0.951 347 Q CA -0.703 54.879 55.803 -0.369 0.000 0.909 347 Q CB 1.487 30.043 28.738 -0.305 0.000 1.236 347 Q HN 0.172 nan 8.270 nan 0.000 0.444 348 V N 3.976 123.495 119.914 -0.658 0.000 2.384 348 V HA 0.436 4.482 4.120 -0.122 0.000 0.287 348 V C -1.181 174.578 176.094 -0.557 0.000 1.020 348 V CA -0.727 61.268 62.300 -0.509 0.000 0.850 348 V CB 0.356 31.977 31.823 -0.337 0.000 0.987 348 V HN 0.619 nan 8.190 nan 0.000 0.436 349 Y N 1.744 122.010 120.300 -0.057 0.000 2.442 349 Y HA 0.609 5.087 4.550 -0.119 0.000 0.344 349 Y C 0.556 176.462 175.900 0.010 0.000 0.976 349 Y CA -1.150 56.940 58.100 -0.017 0.000 1.040 349 Y CB 2.173 40.632 38.460 -0.001 0.000 1.228 349 Y HN 0.668 nan 8.280 nan 0.000 0.451 350 T N 2.184 116.863 114.554 0.209 0.000 2.829 350 T HA 0.849 5.125 4.350 -0.122 0.000 0.282 350 T C -0.714 174.119 174.700 0.222 0.000 0.990 350 T CA -0.770 61.456 62.100 0.211 0.000 1.028 350 T CB 0.716 69.707 68.868 0.204 0.000 0.951 350 T HN 0.502 nan 8.240 nan 0.000 0.460 351 L N 3.510 124.865 121.223 0.220 0.000 2.386 351 L HA 0.615 4.881 4.340 -0.122 0.000 0.271 351 L C -2.431 174.496 176.870 0.096 0.000 0.993 351 L CA -2.615 52.320 54.840 0.159 0.000 0.819 351 L CB 2.321 44.469 42.059 0.149 0.000 1.294 351 L HN 0.458 nan 8.230 nan 0.000 0.414 352 P HA 0.397 nan 4.420 nan 0.000 0.278 352 P C -2.674 174.526 177.300 -0.166 0.000 1.266 352 P CA -1.858 61.212 63.100 -0.051 0.000 0.807 352 P CB -0.077 31.777 31.700 0.257 0.000 1.094 353 P HA -0.018 nan 4.420 nan 0.000 0.269 353 P C 0.396 177.636 177.300 -0.100 0.000 1.205 353 P CA 0.403 63.337 63.100 -0.276 0.000 0.780 353 P CB 0.092 31.555 31.700 -0.395 0.000 0.858 354 S N 0.618 116.273 115.700 -0.076 0.000 2.585 354 S HA 0.067 4.464 4.470 -0.122 0.000 0.273 354 S C 1.503 176.098 174.600 -0.008 0.000 1.339 354 S CA -0.379 57.804 58.200 -0.029 0.000 1.028 354 S CB 0.259 63.439 63.200 -0.033 0.000 0.906 354 S HN 0.366 nan 8.310 nan 0.000 0.528 355 R N 2.289 122.796 120.500 0.012 0.000 2.094 355 R HA -0.166 4.101 4.340 -0.122 0.000 0.239 355 R C 1.926 178.233 176.300 0.012 0.000 1.137 355 R CA 2.779 58.892 56.100 0.023 0.000 0.943 355 R CB -0.604 29.710 30.300 0.024 0.000 0.850 355 R HN 0.880 nan 8.270 nan 0.000 0.433 356 E N -0.202 119.999 120.200 0.001 0.000 2.265 356 E HA -0.195 4.082 4.350 -0.122 0.000 0.196 356 E C 1.636 178.230 176.600 -0.011 0.000 0.996 356 E CA 1.220 57.618 56.400 -0.003 0.000 0.832 356 E CB -0.172 29.524 29.700 -0.007 0.000 0.756 356 E HN 0.546 nan 8.360 nan 0.000 0.491 357 E N 0.483 120.670 120.200 -0.022 0.000 2.481 357 E HA -0.038 4.239 4.350 -0.122 0.000 0.195 357 E C 0.768 177.351 176.600 -0.028 0.000 1.047 357 E CA 0.037 56.416 56.400 -0.036 0.000 0.867 357 E CB 0.206 29.868 29.700 -0.065 0.000 0.858 357 E HN 0.166 nan 8.360 nan 0.000 0.513 358 M N 1.087 120.684 119.600 -0.005 0.000 3.168 358 M HA 0.019 4.426 4.480 -0.122 0.000 0.202 358 M C 0.394 176.708 176.300 0.025 0.000 1.310 358 M CA 0.708 56.021 55.300 0.022 0.000 1.302 358 M CB -0.187 32.446 32.600 0.055 0.000 1.484 358 M HN -0.006 nan 8.290 nan 0.000 0.434 359 T N -1.512 113.047 114.554 0.009 0.000 2.989 359 T HA 0.129 4.406 4.350 -0.122 0.000 0.250 359 T C 1.046 175.749 174.700 0.005 0.000 0.981 359 T CA 0.063 62.169 62.100 0.009 0.000 0.980 359 T CB 1.136 70.005 68.868 0.002 0.000 1.133 359 T HN 0.254 nan 8.240 nan 0.000 0.489 360 K N 2.708 123.105 120.400 -0.005 0.000 2.362 360 K HA 0.326 4.573 4.320 -0.122 0.000 0.245 360 K C 0.644 177.243 176.600 -0.001 0.000 1.040 360 K CA -0.218 56.063 56.287 -0.009 0.000 0.961 360 K CB 0.212 32.698 32.500 -0.023 0.000 1.252 360 K HN 0.198 nan 8.250 nan 0.000 0.503 361 N N -0.925 117.773 118.700 -0.003 0.000 2.282 361 N HA -0.051 4.616 4.740 -0.122 0.000 0.185 361 N C -0.208 175.301 175.510 -0.002 0.000 1.099 361 N CA 0.152 53.206 53.050 0.007 0.000 0.878 361 N CB 0.372 38.864 38.487 0.009 0.000 0.993 361 N HN 0.361 nan 8.380 nan 0.000 0.481 362 Q N 0.724 120.509 119.800 -0.025 0.000 2.309 362 Q HA 0.550 4.816 4.340 -0.122 0.000 0.264 362 Q C -0.922 175.027 176.000 -0.084 0.000 1.008 362 Q CA -1.108 54.664 55.803 -0.051 0.000 0.853 362 Q CB 2.907 31.610 28.738 -0.059 0.000 1.314 362 Q HN 0.169 nan 8.270 nan 0.000 0.448 363 V N -1.309 118.526 119.914 -0.131 0.000 3.046 363 V HA 0.702 4.749 4.120 -0.122 0.000 0.316 363 V C -0.459 175.467 176.094 -0.281 0.000 1.104 363 V CA -0.839 61.337 62.300 -0.205 0.000 1.006 363 V CB 2.145 33.807 31.823 -0.268 0.000 1.058 363 V HN 0.654 nan 8.190 nan 0.000 0.440 364 S N 3.125 118.648 115.700 -0.294 0.000 2.433 364 S HA 0.698 5.095 4.470 -0.122 0.000 0.310 364 S C -0.428 173.942 174.600 -0.384 0.000 1.097 364 S CA -0.492 57.526 58.200 -0.304 0.000 1.103 364 S CB 0.722 63.803 63.200 -0.199 0.000 0.992 364 S HN 0.641 nan 8.310 nan 0.000 0.469 365 L N 3.197 124.132 121.223 -0.480 0.000 2.275 365 L HA 0.465 4.731 4.340 -0.122 0.000 0.288 365 L C 0.058 176.800 176.870 -0.214 0.000 1.046 365 L CA -0.433 54.135 54.840 -0.454 0.000 0.805 365 L CB 1.270 42.921 42.059 -0.680 0.000 1.193 365 L HN 0.492 nan 8.230 nan 0.000 0.426 366 T N 1.635 116.242 114.554 0.088 0.000 2.770 366 T HA 0.186 4.463 4.350 -0.122 0.000 0.283 366 T C -0.531 174.454 174.700 0.475 0.000 0.988 366 T CA -0.296 61.984 62.100 0.301 0.000 0.957 366 T CB 1.188 70.198 68.868 0.237 0.000 0.930 366 T HN 0.559 nan 8.240 nan 0.000 0.443 367 c N 5.542 124.475 118.600 0.556 0.000 2.265 367 c HA 0.621 5.118 4.570 -0.122 0.000 0.332 367 c C 0.027 174.207 174.090 0.151 0.000 1.248 367 c CA -0.902 55.566 56.329 0.231 0.000 1.727 367 c CB -1.343 41.132 42.510 -0.058 0.000 2.348 367 c HN 0.802 nan 8.230 nan 0.000 0.519 368 L N 8.301 129.567 121.223 0.073 0.000 2.257 368 L HA 0.616 4.883 4.340 -0.122 0.000 0.290 368 L C -0.518 176.293 176.870 -0.097 0.000 1.044 368 L CA 0.373 55.134 54.840 -0.132 0.000 0.810 368 L CB 0.998 43.020 42.059 -0.062 0.000 1.193 368 L HN 0.495 nan 8.230 nan 0.000 0.425 369 V N 6.130 125.989 119.914 -0.092 0.000 2.357 369 V HA 0.590 4.637 4.120 -0.122 0.000 0.284 369 V C -0.117 176.095 176.094 0.197 0.000 1.018 369 V CA -0.656 61.629 62.300 -0.026 0.000 0.841 369 V CB 1.109 32.879 31.823 -0.088 0.000 0.991 369 V HN 0.866 nan 8.190 nan 0.000 0.437 370 K N 2.496 122.991 120.400 0.158 0.000 2.480 370 K HA 0.820 5.067 4.320 -0.122 0.000 0.258 370 K C 0.525 177.237 176.600 0.188 0.000 0.990 370 K CA -0.242 56.180 56.287 0.225 0.000 0.857 370 K CB 2.098 34.670 32.500 0.120 0.000 1.384 370 K HN 1.008 nan 8.250 nan 0.000 0.446 371 G N 0.843 109.718 108.800 0.124 0.000 2.153 371 G HA2 -0.270 3.616 3.960 -0.122 0.000 0.252 371 G HA3 -0.270 3.616 3.960 -0.122 0.000 0.252 371 G C -0.315 174.654 174.900 0.115 0.000 0.994 371 G CA 0.695 45.841 45.100 0.077 0.000 0.698 371 G HN 0.694 nan 8.290 nan 0.000 0.521 372 F N -1.104 118.883 119.950 0.062 0.000 2.377 372 F HA 0.852 5.307 4.527 -0.119 0.000 0.328 372 F C -0.208 175.753 175.800 0.268 0.000 1.094 372 F CA -2.265 55.719 58.000 -0.027 0.000 1.093 372 F CB 1.108 39.890 39.000 -0.363 0.000 1.214 372 F HN 0.122 nan 8.300 nan 0.000 0.518 373 Y N 3.175 123.672 120.300 0.327 0.000 2.480 373 Y HA 0.406 4.883 4.550 -0.122 0.000 0.329 373 Y C -2.717 173.477 175.900 0.491 0.000 1.127 373 Y CA -2.271 56.077 58.100 0.413 0.000 1.037 373 Y CB 2.312 40.914 38.460 0.236 0.000 1.320 373 Y HN 0.531 nan 8.280 nan 0.000 0.446 374 P HA 0.026 nan 4.420 nan 0.000 0.275 374 P C 0.382 177.621 177.300 -0.102 0.000 1.270 374 P CA 0.431 63.194 63.100 -0.562 0.000 0.791 374 P CB 0.840 32.316 31.700 -0.373 0.000 1.089 375 S N -2.110 113.288 115.700 -0.503 0.000 2.481 375 S HA -0.071 4.326 4.470 -0.122 0.000 0.231 375 S C 0.450 174.987 174.600 -0.105 0.000 0.996 375 S CA 0.294 58.087 58.200 -0.679 0.000 0.942 375 S CB -0.979 61.301 63.200 -1.534 0.000 0.768 375 S HN 0.376 nan 8.310 nan 0.000 0.520 376 D N 1.840 122.175 120.400 -0.107 0.000 2.434 376 D HA 0.376 4.942 4.640 -0.122 0.000 0.252 376 D C -0.230 176.035 176.300 -0.057 0.000 1.185 376 D CA 0.515 54.467 54.000 -0.080 0.000 0.886 376 D CB 0.709 41.450 40.800 -0.097 0.000 1.148 376 D HN 0.439 nan 8.370 nan 0.000 0.483 377 I N -0.077 120.458 120.570 -0.058 0.000 3.066 377 I HA 0.556 4.653 4.170 -0.122 0.000 0.307 377 I C -1.879 174.188 176.117 -0.085 0.000 1.366 377 I CA -0.696 60.539 61.300 -0.108 0.000 0.972 377 I CB 1.969 39.777 38.000 -0.321 0.000 1.307 377 I HN 0.406 nan 8.210 nan 0.000 0.470 378 A N 4.517 127.282 122.820 -0.091 0.000 2.488 378 A HA 0.818 5.065 4.320 -0.122 0.000 0.298 378 A C -1.958 175.579 177.584 -0.079 0.000 1.044 378 A CA -0.463 51.546 52.037 -0.046 0.000 0.693 378 A CB 1.781 20.776 19.000 -0.009 0.000 1.272 378 A HN 0.450 nan 8.150 nan 0.000 0.402 379 V N 1.201 121.082 119.914 -0.054 0.000 2.841 379 V HA 0.705 4.752 4.120 -0.122 0.000 0.310 379 V C -0.336 175.662 176.094 -0.160 0.000 1.090 379 V CA -0.549 61.667 62.300 -0.140 0.000 0.930 379 V CB 1.913 33.646 31.823 -0.150 0.000 1.014 379 V HN 0.971 nan 8.190 nan 0.000 0.425 380 E N 1.437 121.450 120.200 -0.313 0.000 2.366 380 E HA 0.483 4.760 4.350 -0.122 0.000 0.278 380 E C -1.999 174.337 176.600 -0.440 0.000 0.923 380 E CA -0.610 55.588 56.400 -0.336 0.000 0.761 380 E CB 2.674 32.330 29.700 -0.073 0.000 1.231 380 E HN 0.623 nan 8.360 nan 0.000 0.443 381 W N 1.010 122.027 121.300 -0.471 0.000 2.706 381 W HA 0.473 5.063 4.660 -0.118 0.000 0.346 381 W C -0.153 176.367 176.519 0.001 0.000 1.071 381 W CA -0.200 57.033 57.345 -0.187 0.000 1.206 381 W CB 1.679 31.031 29.460 -0.181 0.000 1.413 381 W HN 0.384 nan 8.180 nan 0.000 0.542 382 E N 0.693 121.101 120.200 0.347 0.000 2.412 382 E HA 0.612 4.889 4.350 -0.122 0.000 0.279 382 E C -1.518 175.265 176.600 0.305 0.000 0.984 382 E CA -0.910 55.649 56.400 0.265 0.000 0.788 382 E CB 2.455 32.250 29.700 0.158 0.000 1.277 382 E HN 0.123 nan 8.360 nan 0.000 0.455 383 S N 0.788 116.610 115.700 0.203 0.000 2.536 383 S HA 0.285 4.681 4.470 -0.122 0.000 0.271 383 S C -1.597 173.017 174.600 0.023 0.000 1.134 383 S CA -0.912 57.325 58.200 0.062 0.000 0.897 383 S CB 0.566 63.750 63.200 -0.026 0.000 1.094 383 S HN 0.721 nan 8.310 nan 0.000 0.473 384 N N 2.643 121.327 118.700 -0.027 0.000 2.903 384 N HA -0.149 4.518 4.740 -0.122 0.000 0.296 384 N C 1.088 176.608 175.510 0.017 0.000 1.037 384 N CA 1.113 54.156 53.050 -0.011 0.000 0.841 384 N CB -1.303 37.166 38.487 -0.030 0.000 0.958 384 N HN 1.305 nan 8.380 nan 0.000 0.605 385 G N -1.279 107.540 108.800 0.032 0.000 2.900 385 G HA2 -0.378 3.509 3.960 -0.122 0.000 0.223 385 G HA3 -0.378 3.509 3.960 -0.122 0.000 0.223 385 G C 0.016 174.946 174.900 0.051 0.000 1.293 385 G CA 0.357 45.478 45.100 0.035 0.000 0.792 385 G HN 0.604 nan 8.290 nan 0.000 0.527 386 Q N 2.117 121.952 119.800 0.059 0.000 2.417 386 Q HA 0.464 4.731 4.340 -0.122 0.000 0.241 386 Q C -2.321 173.749 176.000 0.116 0.000 1.008 386 Q CA -1.298 54.552 55.803 0.077 0.000 0.901 386 Q CB 0.750 29.531 28.738 0.072 0.000 1.259 386 Q HN 0.397 nan 8.270 nan 0.000 0.489 387 P HA 0.162 nan 4.420 nan 0.000 0.293 387 P C -0.799 176.628 177.300 0.211 0.000 1.300 387 P CA -0.447 62.758 63.100 0.175 0.000 0.792 387 P CB 0.789 32.586 31.700 0.162 0.000 0.925 388 E N 3.076 123.442 120.200 0.276 0.000 2.217 388 E HA 0.108 4.385 4.350 -0.122 0.000 0.279 388 E C 0.326 177.148 176.600 0.370 0.000 1.068 388 E CA 0.125 56.694 56.400 0.283 0.000 0.882 388 E CB 0.209 30.087 29.700 0.296 0.000 1.039 388 E HN 0.319 nan 8.360 nan 0.000 0.418 389 N N 2.005 120.859 118.700 0.255 0.000 2.187 389 N HA -0.037 4.629 4.740 -0.122 0.000 0.212 389 N C 0.103 175.604 175.510 -0.015 0.000 1.152 389 N CA -0.016 53.152 53.050 0.196 0.000 0.872 389 N CB 0.268 38.813 38.487 0.097 0.000 1.025 389 N HN 0.232 nan 8.380 nan 0.000 0.514 390 N N 1.278 120.004 118.700 0.042 0.000 3.259 390 N HA -0.003 4.664 4.740 -0.122 0.000 0.308 390 N C -1.229 174.253 175.510 -0.047 0.000 1.334 390 N CA -0.190 52.830 53.050 -0.051 0.000 1.202 390 N CB -0.588 37.869 38.487 -0.051 0.000 1.485 390 N HN 0.241 nan 8.380 nan 0.000 0.549 391 Y N -1.643 118.611 120.300 -0.076 0.000 2.576 391 Y HA 0.736 5.213 4.550 -0.122 0.000 0.346 391 Y C -0.877 175.020 175.900 -0.004 0.000 1.018 391 Y CA -1.187 56.861 58.100 -0.088 0.000 1.050 391 Y CB 1.304 39.733 38.460 -0.051 0.000 1.280 391 Y HN -0.290 nan 8.280 nan 0.000 0.474 392 K N 1.647 122.150 120.400 0.171 0.000 2.464 392 K HA 0.539 4.786 4.320 -0.122 0.000 0.253 392 K C -1.495 175.263 176.600 0.263 0.000 0.933 392 K CA -0.741 55.619 56.287 0.121 0.000 0.801 392 K CB 2.388 34.908 32.500 0.034 0.000 1.271 392 K HN 0.942 nan 8.250 nan 0.000 0.430 393 T N 1.189 115.892 114.554 0.248 0.000 2.829 393 T HA 0.269 4.546 4.350 -0.122 0.000 0.280 393 T C 0.004 174.799 174.700 0.159 0.000 0.999 393 T CA -0.652 61.593 62.100 0.242 0.000 0.983 393 T CB 1.369 70.390 68.868 0.256 0.000 0.968 393 T HN 0.661 nan 8.240 nan 0.000 0.446 394 T N 2.084 116.736 114.554 0.164 0.000 2.900 394 T HA 0.306 4.583 4.350 -0.122 0.000 0.307 394 T C -2.388 172.365 174.700 0.088 0.000 1.065 394 T CA -1.294 60.877 62.100 0.119 0.000 1.105 394 T CB -0.247 68.705 68.868 0.140 0.000 0.979 394 T HN 0.193 nan 8.240 nan 0.000 0.544 395 P HA 0.222 nan 4.420 nan 0.000 0.270 395 P C -2.520 174.789 177.300 0.015 0.000 1.227 395 P CA -1.214 61.904 63.100 0.030 0.000 0.788 395 P CB -0.813 30.897 31.700 0.017 0.000 0.926 396 P HA 0.074 nan 4.420 nan 0.000 0.271 396 P C -0.867 176.432 177.300 -0.002 0.000 1.216 396 P CA 0.252 63.363 63.100 0.019 0.000 0.771 396 P CB 0.341 31.992 31.700 -0.083 0.000 0.864 397 V N 4.534 124.322 119.914 -0.210 0.000 2.398 397 V HA 0.213 4.260 4.120 -0.122 0.000 0.286 397 V C 0.338 176.379 176.094 -0.088 0.000 1.026 397 V CA -0.949 61.191 62.300 -0.266 0.000 0.868 397 V CB 1.433 32.833 31.823 -0.705 0.000 0.982 397 V HN 0.407 nan 8.190 nan 0.000 0.443 398 L N 4.405 125.621 121.223 -0.012 0.000 2.477 398 L HA 0.350 4.616 4.340 -0.122 0.000 0.272 398 L C 0.043 176.871 176.870 -0.071 0.000 1.157 398 L CA 0.833 55.482 54.840 -0.319 0.000 0.889 398 L CB 0.324 42.215 42.059 -0.281 0.000 1.158 398 L HN 0.687 nan 8.230 nan 0.000 0.473 399 D N 1.658 122.019 120.400 -0.065 0.000 2.332 399 D HA 0.196 4.763 4.640 -0.122 0.000 0.252 399 D C 1.042 177.324 176.300 -0.030 0.000 1.050 399 D CA 0.343 54.397 54.000 0.091 0.000 0.970 399 D CB 2.004 42.888 40.800 0.139 0.000 1.141 399 D HN 0.681 nan 8.370 nan 0.000 0.485 400 S N 0.721 116.412 115.700 -0.015 0.000 2.465 400 S HA -0.218 4.178 4.470 -0.122 0.000 0.241 400 S C 0.940 175.509 174.600 -0.051 0.000 1.000 400 S CA 1.264 59.445 58.200 -0.032 0.000 0.964 400 S CB -0.206 62.980 63.200 -0.023 0.000 0.763 400 S HN 0.581 nan 8.310 nan 0.000 0.512 401 D N -0.100 120.263 120.400 -0.062 0.000 2.339 401 D HA 0.288 4.855 4.640 -0.122 0.000 0.217 401 D C 1.412 177.651 176.300 -0.102 0.000 1.050 401 D CA 0.563 54.521 54.000 -0.069 0.000 0.856 401 D CB -0.516 40.251 40.800 -0.055 0.000 0.922 401 D HN 0.565 nan 8.370 nan 0.000 0.518 402 G N -0.029 108.689 108.800 -0.137 0.000 2.176 402 G HA2 -0.257 3.630 3.960 -0.122 0.000 0.232 402 G HA3 -0.257 3.630 3.960 -0.122 0.000 0.232 402 G C 0.394 175.158 174.900 -0.226 0.000 0.986 402 G CA 0.360 45.346 45.100 -0.190 0.000 0.643 402 G HN 0.847 nan 8.290 nan 0.000 0.522 403 S N -0.375 115.217 115.700 -0.180 0.000 2.693 403 S HA 0.844 5.240 4.470 -0.122 0.000 0.276 403 S C -0.055 174.334 174.600 -0.350 0.000 1.192 403 S CA -0.764 57.363 58.200 -0.121 0.000 0.994 403 S CB 1.598 64.781 63.200 -0.030 0.000 1.012 403 S HN 0.403 nan 8.310 nan 0.000 0.550 404 F N 0.762 120.513 119.950 -0.331 0.000 2.450 404 F HA 0.711 5.166 4.527 -0.121 0.000 0.328 404 F C 0.095 175.558 175.800 -0.562 0.000 1.068 404 F CA -0.969 56.691 58.000 -0.566 0.000 1.007 404 F CB 1.326 39.750 39.000 -0.960 0.000 1.251 404 F HN 0.752 nan 8.300 nan 0.000 0.492 405 F N 1.521 121.374 119.950 -0.162 0.000 2.629 405 F HA 0.879 5.332 4.527 -0.123 0.000 0.316 405 F C -1.845 174.098 175.800 0.238 0.000 1.081 405 F CA -1.318 56.715 58.000 0.054 0.000 0.954 405 F CB 1.786 40.802 39.000 0.027 0.000 1.337 405 F HN 0.457 nan 8.300 nan 0.000 0.474 406 L N -0.117 121.291 121.223 0.308 0.000 2.630 406 L HA 0.667 4.934 4.340 -0.122 0.000 0.258 406 L C -2.446 174.538 176.870 0.190 0.000 1.072 406 L CA -0.908 54.043 54.840 0.186 0.000 0.885 406 L CB 2.170 44.340 42.059 0.185 0.000 1.502 406 L HN 0.890 nan 8.230 nan 0.000 0.406 407 Y N -0.250 120.183 120.300 0.221 0.000 2.462 407 Y HA 0.643 5.120 4.550 -0.121 0.000 0.346 407 Y C 0.253 176.269 175.900 0.194 0.000 0.976 407 Y CA -0.552 57.677 58.100 0.214 0.000 1.044 407 Y CB 2.269 40.855 38.460 0.211 0.000 1.230 407 Y HN 0.690 nan 8.280 nan 0.000 0.455 408 S N 2.331 118.269 115.700 0.396 0.000 2.472 408 S HA 0.501 4.898 4.470 -0.122 0.000 0.303 408 S C -1.056 173.810 174.600 0.444 0.000 1.099 408 S CA -0.828 57.630 58.200 0.430 0.000 1.077 408 S CB 0.576 64.069 63.200 0.488 0.000 1.031 408 S HN 0.622 nan 8.310 nan 0.000 0.487 409 K N 4.391 124.955 120.400 0.273 0.000 2.425 409 K HA 0.486 4.732 4.320 -0.122 0.000 0.259 409 K C -1.360 175.132 176.600 -0.180 0.000 0.978 409 K CA -0.727 55.587 56.287 0.045 0.000 0.883 409 K CB 0.855 33.365 32.500 0.018 0.000 1.110 409 K HN 0.519 nan 8.250 nan 0.000 0.436 410 L N 3.991 124.839 121.223 -0.624 0.000 2.264 410 L HA 0.382 4.649 4.340 -0.122 0.000 0.289 410 L C -0.892 175.623 176.870 -0.592 0.000 1.044 410 L CA 0.352 54.648 54.840 -0.906 0.000 0.807 410 L CB 1.617 42.498 42.059 -1.962 0.000 1.192 410 L HN 0.573 nan 8.230 nan 0.000 0.425 411 T N 5.580 119.904 114.554 -0.383 0.000 2.743 411 T HA 0.600 4.877 4.350 -0.122 0.000 0.292 411 T C -0.478 174.052 174.700 -0.284 0.000 0.972 411 T CA -0.349 61.575 62.100 -0.293 0.000 0.967 411 T CB 0.809 69.569 68.868 -0.180 0.000 0.926 411 T HN 0.543 nan 8.240 nan 0.000 0.459 412 V N 0.314 120.049 119.914 -0.299 0.000 2.823 412 V HA 0.613 4.660 4.120 -0.122 0.000 0.312 412 V C -0.547 175.498 176.094 -0.083 0.000 1.072 412 V CA -1.410 60.772 62.300 -0.197 0.000 0.937 412 V CB 1.811 33.452 31.823 -0.303 0.000 1.013 412 V HN 0.543 nan 8.190 nan 0.000 0.430 413 D N 2.279 122.676 120.400 -0.004 0.000 2.533 413 D HA 0.050 4.617 4.640 -0.122 0.000 0.236 413 D C 0.934 177.281 176.300 0.079 0.000 1.137 413 D CA 0.494 54.513 54.000 0.032 0.000 0.867 413 D CB 1.279 42.110 40.800 0.051 0.000 1.170 413 D HN 0.842 nan 8.370 nan 0.000 0.474 414 K N 1.412 121.856 120.400 0.073 0.000 2.147 414 K HA -0.179 4.067 4.320 -0.122 0.000 0.205 414 K C 1.722 178.433 176.600 0.184 0.000 1.049 414 K CA 1.280 57.646 56.287 0.132 0.000 0.936 414 K CB 0.102 32.657 32.500 0.092 0.000 0.722 414 K HN 0.442 nan 8.250 nan 0.000 0.446 415 S N 0.775 116.552 115.700 0.128 0.000 2.370 415 S HA -0.197 4.200 4.470 -0.122 0.000 0.226 415 S C 1.940 176.622 174.600 0.138 0.000 1.033 415 S CA 1.084 59.350 58.200 0.111 0.000 1.011 415 S CB -0.459 62.786 63.200 0.075 0.000 0.852 415 S HN 0.361 nan 8.310 nan 0.000 0.457 416 R N -0.046 120.562 120.500 0.181 0.000 2.105 416 R HA -0.081 4.186 4.340 -0.122 0.000 0.239 416 R C 2.202 178.703 176.300 0.335 0.000 1.135 416 R CA 1.680 57.926 56.100 0.242 0.000 0.967 416 R CB -0.376 30.124 30.300 0.333 0.000 0.861 416 R HN 0.718 nan 8.270 nan 0.000 0.442 417 W N 1.548 122.947 121.300 0.166 0.000 2.358 417 W HA -0.234 4.352 4.660 -0.124 0.000 0.303 417 W C 1.473 178.055 176.519 0.105 0.000 1.208 417 W CA 1.337 58.777 57.345 0.160 0.000 1.274 417 W CB 0.005 29.518 29.460 0.089 0.000 1.138 417 W HN 0.206 nan 8.180 nan 0.000 0.515 418 Q N 0.177 120.017 119.800 0.067 0.000 2.083 418 Q HA -0.219 4.048 4.340 -0.122 0.000 0.198 418 Q C 2.355 178.309 176.000 -0.077 0.000 0.969 418 Q CA 1.513 57.279 55.803 -0.062 0.000 0.838 418 Q CB -0.507 28.250 28.738 0.033 0.000 0.900 418 Q HN 0.398 nan 8.270 nan 0.000 0.436 419 Q N -0.626 119.165 119.800 -0.015 0.000 2.062 419 Q HA -0.192 4.074 4.340 -0.122 0.000 0.209 419 Q C 1.034 176.989 176.000 -0.075 0.000 0.996 419 Q CA 1.447 57.234 55.803 -0.027 0.000 0.859 419 Q CB -0.079 28.663 28.738 0.007 0.000 0.920 419 Q HN 0.597 nan 8.270 nan 0.000 0.415 420 G N -0.380 108.359 108.800 -0.100 0.000 2.276 420 G HA2 -0.152 3.735 3.960 -0.122 0.000 0.177 420 G HA3 -0.152 3.735 3.960 -0.122 0.000 0.177 420 G C -0.528 174.287 174.900 -0.141 0.000 1.017 420 G CA -0.283 44.718 45.100 -0.165 0.000 0.750 420 G HN 0.217 nan 8.290 nan 0.000 0.506 421 N N 0.035 118.664 118.700 -0.118 0.000 2.098 421 N HA 0.167 4.833 4.740 -0.122 0.000 0.268 421 N C 0.574 175.923 175.510 -0.268 0.000 1.238 421 N CA 0.719 53.623 53.050 -0.243 0.000 0.822 421 N CB 0.704 38.950 38.487 -0.402 0.000 1.063 421 N HN 0.190 nan 8.380 nan 0.000 0.471 422 V N 4.055 123.790 119.914 -0.298 0.000 2.461 422 V HA 0.300 4.347 4.120 -0.122 0.000 0.275 422 V C -0.195 175.721 176.094 -0.296 0.000 1.047 422 V CA 0.010 62.211 62.300 -0.164 0.000 0.955 422 V CB -0.320 31.455 31.823 -0.080 0.000 0.988 422 V HN 0.438 nan 8.190 nan 0.000 0.471 423 F N 3.190 123.280 119.950 0.233 0.000 2.507 423 F HA 0.575 5.028 4.527 -0.123 0.000 0.325 423 F C 0.332 176.314 175.800 0.304 0.000 1.116 423 F CA -0.477 57.711 58.000 0.313 0.000 0.930 423 F CB 2.257 41.495 39.000 0.397 0.000 1.146 423 F HN 0.469 nan 8.300 nan 0.000 0.447 424 S N 1.784 117.743 115.700 0.433 0.000 2.519 424 S HA 0.456 4.853 4.470 -0.122 0.000 0.309 424 S C -0.929 173.587 174.600 -0.139 0.000 1.100 424 S CA -0.857 57.425 58.200 0.137 0.000 1.059 424 S CB 1.185 64.427 63.200 0.071 0.000 1.008 424 S HN 0.822 nan 8.310 nan 0.000 0.478 425 c N 4.836 123.091 118.600 -0.575 0.000 2.265 425 c HA 0.792 5.288 4.570 -0.122 0.000 0.332 425 c C 0.481 174.221 174.090 -0.583 0.000 1.248 425 c CA -0.177 55.521 56.329 -1.051 0.000 1.727 425 c CB -0.813 40.821 42.510 -1.459 0.000 2.348 425 c HN 0.999 nan 8.230 nan 0.000 0.519 426 S N 5.867 121.275 115.700 -0.488 0.000 2.456 426 S HA 0.739 5.136 4.470 -0.122 0.000 0.316 426 S C -0.895 173.467 174.600 -0.398 0.000 1.089 426 S CA -0.571 57.385 58.200 -0.407 0.000 1.101 426 S CB 1.272 64.373 63.200 -0.166 0.000 0.995 426 S HN 0.764 nan 8.310 nan 0.000 0.468 427 V N 5.101 124.724 119.914 -0.485 0.000 2.459 427 V HA 0.486 4.533 4.120 -0.122 0.000 0.295 427 V C -0.102 175.837 176.094 -0.258 0.000 1.029 427 V CA -0.656 61.436 62.300 -0.346 0.000 0.874 427 V CB 1.551 33.166 31.823 -0.346 0.000 0.985 427 V HN 0.963 nan 8.190 nan 0.000 0.438 428 M N 5.445 124.987 119.600 -0.097 0.000 2.167 428 M HA 0.564 4.971 4.480 -0.122 0.000 0.333 428 M C -0.799 175.519 176.300 0.030 0.000 1.030 428 M CA -0.275 55.046 55.300 0.035 0.000 0.963 428 M CB 1.291 33.950 32.600 0.097 0.000 1.589 428 M HN 0.759 nan 8.290 nan 0.000 0.431 429 H N 2.143 121.199 119.070 -0.024 0.000 3.085 429 H HA 0.102 4.585 4.556 -0.122 0.000 0.356 429 H C 0.024 175.397 175.328 0.076 0.000 1.178 429 H CA -0.167 55.859 56.048 -0.038 0.000 1.214 429 H CB 1.810 31.498 29.762 -0.123 0.000 1.881 429 H HN 0.917 nan 8.280 nan 0.000 0.538 430 E N 2.482 122.494 120.200 -0.313 0.000 2.130 430 E HA -0.151 4.126 4.350 -0.122 0.000 0.196 430 E C 1.106 177.879 176.600 0.289 0.000 0.998 430 E CA 1.616 57.980 56.400 -0.060 0.000 0.806 430 E CB -0.003 29.564 29.700 -0.222 0.000 0.738 430 E HN 0.429 nan 8.360 nan 0.000 0.459 431 A N 0.837 123.939 122.820 0.470 0.000 2.251 431 A HA 0.245 4.492 4.320 -0.122 0.000 0.209 431 A C 0.782 178.519 177.584 0.256 0.000 1.187 431 A CA -0.206 52.049 52.037 0.364 0.000 0.823 431 A CB -0.239 18.985 19.000 0.373 0.000 0.846 431 A HN 0.164 nan 8.150 nan 0.000 0.486 432 L N -0.419 120.957 121.223 0.255 0.000 2.399 432 L HA 0.252 4.518 4.340 -0.122 0.000 0.266 432 L C 0.707 177.660 176.870 0.139 0.000 1.114 432 L CA -0.977 53.958 54.840 0.158 0.000 0.804 432 L CB 0.485 42.608 42.059 0.108 0.000 1.146 432 L HN 0.457 nan 8.230 nan 0.000 0.451 433 H N 2.407 121.492 119.070 0.025 0.000 3.125 433 H HA -0.070 4.428 4.556 -0.098 0.000 0.310 433 H C 0.523 175.812 175.328 -0.065 0.000 0.980 433 H CA 0.715 56.753 56.048 -0.017 0.000 1.422 433 H CB -0.120 29.640 29.762 -0.004 0.000 1.432 433 H HN 0.625 nan 8.280 nan 0.000 0.577 434 N N 3.960 122.283 118.700 -0.630 0.000 2.678 434 N HA -0.289 4.378 4.740 -0.122 0.000 0.249 434 N C -0.773 174.492 175.510 -0.409 0.000 1.119 434 N CA 0.592 53.269 53.050 -0.622 0.000 0.718 434 N CB -0.899 37.346 38.487 -0.404 0.000 1.060 434 N HN 0.833 nan 8.380 nan 0.000 0.552 435 H N -4.580 114.534 119.070 0.074 0.000 2.899 435 H HA -0.242 4.236 4.556 -0.130 0.000 0.282 435 H C -0.575 174.857 175.328 0.173 0.000 1.198 435 H CA 1.659 57.775 56.048 0.114 0.000 1.140 435 H CB -2.230 27.596 29.762 0.106 0.000 1.317 435 H HN 0.696 nan 8.280 nan 0.000 0.375 436 Y N -0.743 119.587 120.300 0.050 0.000 2.519 436 Y HA 0.501 4.986 4.550 -0.109 0.000 0.336 436 Y C -0.343 175.562 175.900 0.007 0.000 1.089 436 Y CA -0.057 58.054 58.100 0.019 0.000 1.025 436 Y CB 2.367 40.827 38.460 0.001 0.000 1.318 436 Y HN 0.230 nan 8.280 nan 0.000 0.452 437 T N 3.774 117.927 114.554 -0.668 0.000 2.762 437 T HA 0.426 4.703 4.350 -0.122 0.000 0.301 437 T C -2.126 172.128 174.700 -0.744 0.000 1.299 437 T CA -0.552 61.243 62.100 -0.508 0.000 1.005 437 T CB 2.022 70.744 68.868 -0.242 0.000 1.377 437 T HN 0.728 nan 8.240 nan 0.000 0.504 438 Q N 1.367 120.937 119.800 -0.382 0.000 2.315 438 Q HA 0.555 4.822 4.340 -0.122 0.000 0.273 438 Q C -1.776 174.117 176.000 -0.178 0.000 1.053 438 Q CA -0.863 54.773 55.803 -0.278 0.000 0.817 438 Q CB 1.295 29.974 28.738 -0.099 0.000 1.326 438 Q HN 0.327 nan 8.270 nan 0.000 0.423 439 K N 1.805 122.096 120.400 -0.181 0.000 2.471 439 K HA 0.471 4.717 4.320 -0.122 0.000 0.252 439 K C -1.305 175.263 176.600 -0.052 0.000 0.938 439 K CA -0.579 55.644 56.287 -0.105 0.000 0.796 439 K CB 2.283 34.710 32.500 -0.121 0.000 1.161 439 K HN 0.542 nan 8.250 nan 0.000 0.425 440 S N 1.883 117.599 115.700 0.027 0.000 2.541 440 S HA 0.539 4.936 4.470 -0.122 0.000 0.283 440 S C -0.744 173.958 174.600 0.170 0.000 1.196 440 S CA -0.661 57.599 58.200 0.100 0.000 1.062 440 S CB 0.807 64.057 63.200 0.082 0.000 1.009 440 S HN 0.410 nan 8.310 nan 0.000 0.502 441 L N 2.581 123.979 121.223 0.291 0.000 2.365 441 L HA 0.748 5.015 4.340 -0.122 0.000 0.273 441 L C -0.617 176.515 176.870 0.437 0.000 1.000 441 L CA 0.231 55.307 54.840 0.393 0.000 0.819 441 L CB 1.919 44.284 42.059 0.510 0.000 1.284 441 L HN 0.612 nan 8.230 nan 0.000 0.418 442 S N 3.288 119.186 115.700 0.330 0.000 2.541 442 S HA 0.506 4.903 4.470 -0.122 0.000 0.271 442 S C -1.407 173.049 174.600 -0.240 0.000 1.133 442 S CA -0.590 57.639 58.200 0.047 0.000 0.876 442 S CB 1.746 64.943 63.200 -0.004 0.000 1.105 442 S HN 0.659 nan 8.310 nan 0.000 0.470 443 L N 3.485 124.206 121.223 -0.837 0.000 2.700 443 L HA 0.148 4.415 4.340 -0.122 0.000 0.272 443 L C 0.432 177.128 176.870 -0.289 0.000 1.176 443 L CA 0.800 55.132 54.840 -0.846 0.000 0.961 443 L CB -0.285 41.222 42.059 -0.919 0.000 1.249 443 L HN 0.623 nan 8.230 nan 0.000 0.487 444 S N 6.411 122.050 115.700 -0.102 0.000 2.531 444 S HA 0.565 4.962 4.470 -0.122 0.000 0.279 444 S C -1.669 172.912 174.600 -0.031 0.000 1.305 444 S CA -1.085 57.105 58.200 -0.017 0.000 1.058 444 S CB 0.089 63.324 63.200 0.058 0.000 0.899 444 S HN 0.747 nan 8.310 nan 0.000 0.493 445 P HA 0.000 nan 4.420 nan 0.000 0.216 445 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 445 P CB 0.000 31.682 31.700 -0.030 0.000 0.726