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 1rj7_1_J DATA FIRST_RESID 248 DATA SEQUENCE PAVVHLQGQG SAIQVKNDLS GGVLNDWSRI TMNPKVFKLH PRSGELEVLV DATA SEQUENCE DGTYFIYSQV EVYYINFTDF ASYEVVVDEK PFLQCTRSIE TGKTNYNTCY DATA SEQUENCE TAGVCLLKAR QKIAVKMVHA DISINMSKHT TFFGAIRLGE APA 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 248 P HA 0.000 nan 4.420 nan 0.000 0.216 248 P C 0.000 177.339 177.300 0.064 0.000 1.155 248 P CA 0.000 63.114 63.100 0.023 0.000 0.800 248 P CB 0.000 31.716 31.700 0.026 0.000 0.726 249 A N 1.262 124.134 122.820 0.087 0.000 2.309 249 A HA 0.887 5.207 4.320 0.000 0.000 0.298 249 A C 0.493 178.300 177.584 0.371 0.000 1.165 249 A CA 0.158 52.305 52.037 0.182 0.000 0.821 249 A CB 0.633 19.708 19.000 0.125 0.000 1.102 249 A HN 2.021 nan 8.150 nan 0.000 0.500 250 V N 0.261 120.369 119.914 0.324 0.000 3.078 250 V HA 0.896 5.016 4.120 0.000 0.000 0.311 250 V C -0.665 175.414 176.094 -0.025 0.000 1.138 250 V CA -0.782 61.643 62.300 0.209 0.000 1.007 250 V CB 1.151 33.059 31.823 0.142 0.000 1.045 250 V HN 1.356 nan 8.190 nan 0.000 0.432 251 V N 1.818 121.545 119.914 -0.313 0.000 2.841 251 V HA 0.748 4.868 4.120 0.000 0.000 0.310 251 V C -1.490 174.449 176.094 -0.258 0.000 1.090 251 V CA -0.265 61.801 62.300 -0.390 0.000 0.930 251 V CB 2.082 33.435 31.823 -0.783 0.000 1.014 251 V HN 1.328 nan 8.190 nan 0.000 0.425 252 H N 5.601 124.531 119.070 -0.234 0.000 2.991 252 H HA 0.611 5.167 4.556 0.000 0.000 0.304 252 H C -1.308 173.922 175.328 -0.163 0.000 1.040 252 H CA -0.392 55.551 56.048 -0.174 0.000 1.410 252 H CB 1.186 30.925 29.762 -0.039 0.000 1.529 252 H HN 0.676 nan 8.280 nan 0.000 0.509 253 L N 4.779 125.669 121.223 -0.556 0.000 2.289 253 L HA 0.386 4.726 4.340 0.000 0.000 0.285 253 L C -0.047 176.741 176.870 -0.138 0.000 1.049 253 L CA -0.432 54.200 54.840 -0.346 0.000 0.804 253 L CB 1.457 43.145 42.059 -0.619 0.000 1.195 253 L HN 0.593 nan 8.230 nan 0.000 0.428 254 Q N 1.365 121.281 119.800 0.193 0.000 2.301 254 Q HA 0.477 4.817 4.340 0.000 0.000 0.267 254 Q C 0.113 176.373 176.000 0.433 0.000 1.035 254 Q CA -0.870 55.136 55.803 0.337 0.000 0.856 254 Q CB 2.123 31.003 28.738 0.238 0.000 1.337 254 Q HN 0.761 nan 8.270 nan 0.000 0.450 255 G N 0.375 109.370 108.800 0.325 0.000 2.544 255 G HA2 0.076 4.036 3.960 0.000 0.000 0.242 255 G HA3 0.076 4.036 3.960 0.000 0.000 0.242 255 G C 0.290 175.212 174.900 0.037 0.000 1.247 255 G CA 0.004 45.159 45.100 0.093 0.000 0.840 255 G HN 0.785 nan 8.290 nan 0.000 0.578 256 Q N 0.557 120.340 119.800 -0.028 0.000 2.123 256 Q HA 0.256 4.596 4.340 0.000 0.000 0.244 256 Q C 0.963 176.936 176.000 -0.044 0.000 0.769 256 Q CA 0.144 55.933 55.803 -0.024 0.000 0.938 256 Q CB 0.483 29.221 28.738 -0.001 0.000 1.170 256 Q HN 0.620 nan 8.270 nan 0.000 0.469 257 G N 1.621 110.379 108.800 -0.070 0.000 2.543 257 G HA2 0.438 4.398 3.960 0.000 0.000 0.267 257 G HA3 0.438 4.398 3.960 0.000 0.000 0.267 257 G C 0.078 174.946 174.900 -0.052 0.000 1.406 257 G CA 0.110 45.172 45.100 -0.064 0.000 1.048 257 G HN 0.307 nan 8.290 nan 0.000 0.548 258 S N -0.715 114.958 115.700 -0.045 0.000 2.481 258 S HA 0.671 5.141 4.470 0.000 0.000 0.267 258 S C 0.759 175.344 174.600 -0.025 0.000 1.174 258 S CA 0.124 58.303 58.200 -0.035 0.000 1.027 258 S CB 0.200 63.383 63.200 -0.028 0.000 1.117 258 S HN 1.330 nan 8.310 nan 0.000 0.495 259 A N -0.059 122.760 122.820 -0.002 0.000 2.406 259 A HA 0.611 4.931 4.320 0.000 0.000 0.243 259 A C -0.175 177.440 177.584 0.051 0.000 1.082 259 A CA -0.378 51.704 52.037 0.076 0.000 0.786 259 A CB -0.591 18.497 19.000 0.147 0.000 1.029 259 A HN 0.695 nan 8.150 nan 0.000 0.495 260 I N 0.771 121.379 120.570 0.064 0.000 2.534 260 I HA 0.181 4.351 4.170 0.000 0.000 0.288 260 I C -0.568 175.532 176.117 -0.028 0.000 1.077 260 I CA -0.183 61.109 61.300 -0.012 0.000 1.051 260 I CB 2.077 40.037 38.000 -0.066 0.000 1.234 260 I HN 0.732 nan 8.210 nan 0.000 0.425 261 Q N 4.704 124.476 119.800 -0.048 0.000 2.303 261 Q HA 0.251 4.591 4.340 0.000 0.000 0.257 261 Q C 0.785 176.740 176.000 -0.074 0.000 0.941 261 Q CA -0.401 55.358 55.803 -0.075 0.000 0.931 261 Q CB 2.738 31.433 28.738 -0.072 0.000 1.215 261 Q HN 0.555 nan 8.270 nan 0.000 0.437 262 V N 3.393 123.255 119.914 -0.088 0.000 2.407 262 V HA -0.283 3.838 4.120 0.000 0.000 0.248 262 V C 2.036 178.090 176.094 -0.067 0.000 1.055 262 V CA 1.813 64.065 62.300 -0.081 0.000 1.049 262 V CB -0.260 31.508 31.823 -0.092 0.000 0.662 262 V HN 0.724 nan 8.190 nan 0.000 0.455 263 K N -0.068 120.276 120.400 -0.093 0.000 2.057 263 K HA -0.148 4.172 4.320 0.000 0.000 0.206 263 K C 1.938 178.522 176.600 -0.027 0.000 1.050 263 K CA 1.670 57.900 56.287 -0.094 0.000 0.935 263 K CB -0.135 32.288 32.500 -0.129 0.000 0.715 263 K HN 0.507 nan 8.250 nan 0.000 0.439 264 N N 0.618 119.299 118.700 -0.033 0.000 2.322 264 N HA -0.074 4.666 4.740 0.000 0.000 0.186 264 N C 1.106 176.603 175.510 -0.021 0.000 1.037 264 N CA 0.979 54.017 53.050 -0.020 0.000 0.869 264 N CB -0.354 38.117 38.487 -0.025 0.000 1.036 264 N HN 0.067 nan 8.380 nan 0.000 0.439 265 D N 0.433 120.813 120.400 -0.034 0.000 2.363 265 D HA 0.117 4.757 4.640 0.000 0.000 0.220 265 D C 0.423 176.698 176.300 -0.043 0.000 0.994 265 D CA 0.366 54.343 54.000 -0.039 0.000 0.890 265 D CB 0.550 41.321 40.800 -0.050 0.000 0.906 265 D HN 0.217 nan 8.370 nan 0.000 0.530 266 L N -0.581 120.621 121.223 -0.035 0.000 2.279 266 L HA 0.420 4.760 4.340 0.000 0.000 0.262 266 L C -0.154 176.711 176.870 -0.008 0.000 1.019 266 L CA -0.724 54.096 54.840 -0.034 0.000 0.823 266 L CB 2.163 44.194 42.059 -0.047 0.000 1.358 266 L HN -0.391 nan 8.230 nan 0.000 0.432 267 S N -0.272 115.424 115.700 -0.007 0.000 2.605 267 S HA 0.515 4.985 4.470 0.000 0.000 0.308 267 S C 0.518 175.122 174.600 0.006 0.000 1.113 267 S CA -0.014 58.188 58.200 0.004 0.000 1.049 267 S CB 1.506 64.705 63.200 -0.002 0.000 1.001 267 S HN 1.040 nan 8.310 nan 0.000 0.480 268 G N 1.809 110.620 108.800 0.017 0.000 2.187 268 G HA2 -0.112 3.849 3.960 0.000 0.000 0.261 268 G HA3 -0.112 3.849 3.960 0.000 0.000 0.261 268 G C 1.059 175.974 174.900 0.024 0.000 1.000 268 G CA 0.482 45.590 45.100 0.014 0.000 0.718 268 G HN 2.023 nan 8.290 nan 0.000 0.519 269 G N -2.779 106.039 108.800 0.031 0.000 2.155 269 G HA2 -0.055 3.905 3.960 0.000 0.000 0.257 269 G HA3 -0.055 3.905 3.960 0.000 0.000 0.257 269 G C 0.420 175.306 174.900 -0.023 0.000 0.983 269 G CA 0.659 45.766 45.100 0.011 0.000 0.676 269 G HN 1.670 nan 8.290 nan 0.000 0.528 270 V N 2.246 122.145 119.914 -0.024 0.000 2.432 270 V HA 0.400 4.520 4.120 0.000 0.000 0.271 270 V C 1.227 177.281 176.094 -0.066 0.000 1.046 270 V CA -0.612 61.668 62.300 -0.033 0.000 0.945 270 V CB 1.381 33.200 31.823 -0.007 0.000 0.992 270 V HN 0.327 nan 8.190 nan 0.000 0.471 271 L N 5.995 127.158 121.223 -0.100 0.000 2.462 271 L HA 0.236 4.576 4.340 0.000 0.000 0.272 271 L C 0.877 177.619 176.870 -0.213 0.000 1.166 271 L CA 0.021 54.724 54.840 -0.228 0.000 0.880 271 L CB 0.238 42.109 42.059 -0.313 0.000 1.142 271 L HN 0.912 nan 8.230 nan 0.000 0.473 272 N N 0.089 118.582 118.700 -0.346 0.000 2.167 272 N HA -0.009 4.731 4.740 0.000 0.000 0.234 272 N C -0.237 175.089 175.510 -0.307 0.000 1.312 272 N CA -0.335 52.589 53.050 -0.210 0.000 0.861 272 N CB 0.206 38.668 38.487 -0.041 0.000 1.217 272 N HN 0.396 nan 8.380 nan 0.000 0.504 273 D N 0.874 120.931 120.400 -0.571 0.000 2.781 273 D HA 0.201 4.841 4.640 0.000 0.000 0.254 273 D C -1.100 174.973 176.300 -0.379 0.000 1.213 273 D CA -0.233 53.547 54.000 -0.367 0.000 0.994 273 D CB -0.274 40.354 40.800 -0.287 0.000 1.019 273 D HN 0.204 nan 8.370 nan 0.000 0.514 274 W N 1.097 122.406 121.300 0.014 0.000 2.438 274 W HA 0.253 4.913 4.660 0.000 0.000 0.324 274 W C 0.917 177.441 176.519 0.009 0.000 1.119 274 W CA -1.209 56.147 57.345 0.019 0.000 1.221 274 W CB 0.959 30.444 29.460 0.040 0.000 1.253 274 W HN 0.080 nan 8.180 nan 0.000 0.555 275 S N 2.185 118.069 115.700 0.307 0.000 2.563 275 S HA 0.013 4.483 4.470 0.000 0.000 0.294 275 S C 0.106 174.779 174.600 0.122 0.000 1.279 275 S CA -0.661 57.637 58.200 0.164 0.000 1.069 275 S CB 0.584 63.870 63.200 0.144 0.000 0.828 275 S HN 0.497 nan 8.310 nan 0.000 0.497 276 R N 2.629 123.180 120.500 0.085 0.000 2.480 276 R HA 0.405 4.745 4.340 0.000 0.000 0.303 276 R C -0.741 175.586 176.300 0.045 0.000 0.985 276 R CA 0.547 56.681 56.100 0.058 0.000 1.051 276 R CB -0.655 29.671 30.300 0.044 0.000 0.935 276 R HN 0.802 nan 8.270 nan 0.000 0.410 277 I N 2.557 123.144 120.570 0.029 0.000 2.913 277 I HA 0.247 4.417 4.170 0.000 0.000 0.302 277 I C -0.306 175.816 176.117 0.008 0.000 1.246 277 I CA -0.902 60.408 61.300 0.018 0.000 1.010 277 I CB 2.614 40.619 38.000 0.008 0.000 1.259 277 I HN 0.858 nan 8.210 nan 0.000 0.434 278 T N 4.088 118.650 114.554 0.014 0.000 2.910 278 T HA 0.652 5.002 4.350 0.000 0.000 0.293 278 T C -0.315 174.396 174.700 0.019 0.000 1.015 278 T CA -0.553 61.558 62.100 0.017 0.000 1.094 278 T CB 1.023 69.903 68.868 0.021 0.000 0.968 278 T HN 0.597 nan 8.240 nan 0.000 0.521 279 M N 0.947 120.569 119.600 0.036 0.000 2.716 279 M HA 0.554 5.034 4.480 0.000 0.000 0.278 279 M C -0.797 175.564 176.300 0.102 0.000 1.281 279 M CA -1.251 54.094 55.300 0.076 0.000 0.814 279 M CB 1.699 34.348 32.600 0.082 0.000 1.719 279 M HN 0.479 nan 8.290 nan 0.000 0.457 280 N N 2.003 120.797 118.700 0.156 0.000 2.452 280 N HA 0.228 4.968 4.740 0.000 0.000 0.266 280 N C -2.148 173.412 175.510 0.083 0.000 1.175 280 N CA -1.268 51.845 53.050 0.105 0.000 0.945 280 N CB 0.923 39.469 38.487 0.098 0.000 1.063 280 N HN 0.424 nan 8.380 nan 0.000 0.472 281 P HA 0.025 nan 4.420 nan 0.000 0.231 281 P C 0.593 177.896 177.300 0.004 0.000 1.168 281 P CA 0.821 63.937 63.100 0.027 0.000 0.779 281 P CB 0.441 32.150 31.700 0.016 0.000 0.844 282 K N -0.286 120.108 120.400 -0.011 0.000 2.426 282 K HA 0.090 4.410 4.320 0.000 0.000 0.193 282 K C 1.593 178.151 176.600 -0.069 0.000 1.028 282 K CA 0.682 56.950 56.287 -0.030 0.000 1.047 282 K CB -0.094 32.390 32.500 -0.026 0.000 0.821 282 K HN 0.213 nan 8.250 nan 0.000 0.513 283 V N -3.698 116.145 119.914 -0.118 0.000 3.137 283 V HA 0.368 4.488 4.120 0.000 0.000 0.236 283 V C 0.301 176.138 176.094 -0.428 0.000 1.260 283 V CA -0.117 62.002 62.300 -0.303 0.000 1.244 283 V CB 0.011 31.559 31.823 -0.458 0.000 1.016 283 V HN -0.130 nan 8.190 nan 0.000 0.477 284 F N 1.108 121.068 119.950 0.016 0.000 2.561 284 F HA 0.843 5.370 4.527 0.000 0.000 0.321 284 F C -0.119 175.652 175.800 -0.048 0.000 1.065 284 F CA -1.134 56.852 58.000 -0.025 0.000 0.934 284 F CB 2.109 41.086 39.000 -0.039 0.000 1.215 284 F HN -0.019 nan 8.300 nan 0.000 0.471 285 K N 3.049 123.543 120.400 0.156 0.000 2.651 285 K HA 0.400 4.720 4.320 0.000 0.000 0.259 285 K C -2.151 174.411 176.600 -0.063 0.000 1.017 285 K CA -0.661 55.623 56.287 -0.005 0.000 0.897 285 K CB 1.693 34.148 32.500 -0.075 0.000 1.262 285 K HN 0.658 nan 8.250 nan 0.000 0.460 286 L N 4.877 126.054 121.223 -0.076 0.000 2.331 286 L HA 0.312 4.652 4.340 0.000 0.000 0.278 286 L C -0.673 176.141 176.870 -0.093 0.000 1.106 286 L CA 0.175 54.998 54.840 -0.028 0.000 0.824 286 L CB 0.506 42.559 42.059 -0.010 0.000 1.142 286 L HN 0.577 nan 8.230 nan 0.000 0.443 287 H N 6.558 125.669 119.070 0.069 0.000 2.787 287 H HA 0.217 4.773 4.556 0.000 0.000 0.275 287 H C -1.869 173.514 175.328 0.092 0.000 1.183 287 H CA -1.582 54.507 56.048 0.069 0.000 1.290 287 H CB 0.722 30.520 29.762 0.060 0.000 1.438 287 H HN 0.589 nan 8.280 nan 0.000 0.487 288 P HA -0.081 nan 4.420 nan 0.000 0.223 288 P C 1.715 179.088 177.300 0.120 0.000 1.151 288 P CA 0.820 64.008 63.100 0.147 0.000 0.787 288 P CB 0.288 32.046 31.700 0.097 0.000 0.788 289 R N 0.291 120.857 120.500 0.110 0.000 2.075 289 R HA -0.053 4.288 4.340 0.000 0.000 0.226 289 R C 2.210 178.552 176.300 0.071 0.000 1.114 289 R CA 1.853 57.997 56.100 0.074 0.000 0.972 289 R CB -0.360 29.978 30.300 0.062 0.000 0.869 289 R HN 0.209 nan 8.270 nan 0.000 0.437 290 S N -1.761 113.998 115.700 0.099 0.000 2.425 290 S HA 0.152 4.622 4.470 0.000 0.000 0.225 290 S C 1.462 176.125 174.600 0.104 0.000 1.024 290 S CA 0.596 58.839 58.200 0.072 0.000 0.951 290 S CB 0.590 63.809 63.200 0.032 0.000 0.796 290 S HN 0.562 nan 8.310 nan 0.000 0.498 291 G N 0.745 109.659 108.800 0.190 0.000 2.176 291 G HA2 -0.200 3.760 3.960 0.000 0.000 0.232 291 G HA3 -0.200 3.760 3.960 0.000 0.000 0.232 291 G C -0.310 174.790 174.900 0.332 0.000 0.986 291 G CA -0.013 45.276 45.100 0.316 0.000 0.643 291 G HN 0.595 nan 8.290 nan 0.000 0.522 292 E N -0.153 120.190 120.200 0.237 0.000 2.313 292 E HA 0.511 4.861 4.350 0.000 0.000 0.276 292 E C -0.304 176.459 176.600 0.273 0.000 1.031 292 E CA -0.602 55.923 56.400 0.208 0.000 0.857 292 E CB 1.747 31.485 29.700 0.063 0.000 1.040 292 E HN 0.224 nan 8.360 nan 0.000 0.408 293 L N 3.226 124.585 121.223 0.226 0.000 2.277 293 L HA 0.210 4.550 4.340 0.000 0.000 0.284 293 L C -0.390 176.554 176.870 0.124 0.000 1.028 293 L CA -0.062 54.839 54.840 0.101 0.000 0.835 293 L CB 0.990 42.956 42.059 -0.155 0.000 1.215 293 L HN 0.479 nan 8.230 nan 0.000 0.425 294 E N 3.917 124.226 120.200 0.181 0.000 2.249 294 E HA 0.443 4.793 4.350 0.000 0.000 0.280 294 E C -0.860 175.801 176.600 0.102 0.000 1.016 294 E CA -0.816 55.671 56.400 0.145 0.000 0.830 294 E CB 1.363 31.217 29.700 0.256 0.000 1.081 294 E HN 0.551 nan 8.360 nan 0.000 0.395 295 V N 3.128 123.030 119.914 -0.020 0.000 2.567 295 V HA 0.277 4.397 4.120 0.000 0.000 0.289 295 V C 0.542 176.587 176.094 -0.082 0.000 1.049 295 V CA -0.367 61.849 62.300 -0.141 0.000 0.969 295 V CB 1.190 32.733 31.823 -0.467 0.000 0.995 295 V HN 0.807 nan 8.190 nan 0.000 0.471 296 L N 3.514 124.688 121.223 -0.082 0.000 2.693 296 L HA 0.439 4.779 4.340 0.000 0.000 0.235 296 L C 0.033 176.886 176.870 -0.028 0.000 1.127 296 L CA 0.285 55.102 54.840 -0.038 0.000 0.914 296 L CB 0.916 42.956 42.059 -0.033 0.000 1.193 296 L HN 0.576 nan 8.230 nan 0.000 0.502 297 V N -1.057 118.846 119.914 -0.019 0.000 3.049 297 V HA 0.278 4.399 4.120 0.000 0.000 0.309 297 V C -0.985 175.158 176.094 0.082 0.000 1.148 297 V CA -0.998 61.309 62.300 0.013 0.000 0.990 297 V CB 2.818 34.633 31.823 -0.014 0.000 1.039 297 V HN -0.076 nan 8.190 nan 0.000 0.430 298 D N 2.002 122.439 120.400 0.062 0.000 2.472 298 D HA 0.526 5.166 4.640 0.000 0.000 0.237 298 D C 0.452 176.817 176.300 0.109 0.000 1.141 298 D CA 1.434 55.489 54.000 0.092 0.000 0.875 298 D CB 1.258 42.082 40.800 0.040 0.000 1.192 298 D HN 0.994 nan 8.370 nan 0.000 0.450 299 G N 0.035 108.936 108.800 0.168 0.000 2.340 299 G HA2 0.364 4.324 3.960 0.000 0.000 0.299 299 G HA3 0.364 4.324 3.960 0.000 0.000 0.299 299 G C -1.305 173.562 174.900 -0.054 0.000 1.291 299 G CA -0.717 44.345 45.100 -0.063 0.000 0.841 299 G HN 0.336 nan 8.290 nan 0.000 0.500 300 T N 0.774 115.189 114.554 -0.230 0.000 2.767 300 T HA 0.625 4.975 4.350 0.000 0.000 0.284 300 T C -1.395 173.149 174.700 -0.260 0.000 0.973 300 T CA 0.212 62.253 62.100 -0.099 0.000 0.996 300 T CB 0.717 69.557 68.868 -0.046 0.000 0.927 300 T HN 0.333 nan 8.240 nan 0.000 0.456 301 Y N 1.669 122.031 120.300 0.104 0.000 2.391 301 Y HA 0.543 5.093 4.550 0.000 0.000 0.341 301 Y C -0.481 175.577 175.900 0.264 0.000 0.965 301 Y CA -1.454 56.748 58.100 0.169 0.000 1.067 301 Y CB 1.370 39.906 38.460 0.127 0.000 1.199 301 Y HN 0.639 nan 8.280 nan 0.000 0.450 302 F N 5.156 125.278 119.950 0.287 0.000 2.410 302 F HA 0.686 5.213 4.527 0.000 0.000 0.349 302 F C -0.879 175.122 175.800 0.335 0.000 1.117 302 F CA -1.183 56.994 58.000 0.294 0.000 1.104 302 F CB 0.295 39.443 39.000 0.247 0.000 1.122 302 F HN 0.303 nan 8.300 nan 0.000 0.483 303 I N 7.600 128.062 120.570 -0.179 0.000 2.509 303 I HA 0.387 4.557 4.170 0.000 0.000 0.293 303 I C -1.251 174.693 176.117 -0.287 0.000 1.020 303 I CA -1.069 60.153 61.300 -0.129 0.000 1.088 303 I CB 1.774 39.835 38.000 0.102 0.000 1.267 303 I HN 0.606 nan 8.210 nan 0.000 0.430 304 Y N 3.000 123.171 120.300 -0.216 0.000 2.588 304 Y HA 0.859 5.410 4.550 0.000 0.000 0.343 304 Y C -0.754 175.132 175.900 -0.023 0.000 1.065 304 Y CA -1.136 56.831 58.100 -0.221 0.000 1.038 304 Y CB 1.690 40.077 38.460 -0.120 0.000 1.297 304 Y HN 0.561 nan 8.280 nan 0.000 0.467 305 S N 1.544 117.212 115.700 -0.054 0.000 2.537 305 S HA 0.592 5.062 4.470 0.000 0.000 0.270 305 S C -1.698 172.794 174.600 -0.180 0.000 1.142 305 S CA -0.882 57.290 58.200 -0.048 0.000 0.870 305 S CB 2.189 65.350 63.200 -0.065 0.000 1.112 305 S HN 0.994 nan 8.310 nan 0.000 0.466 306 Q N 1.402 121.019 119.800 -0.306 0.000 2.271 306 Q HA 0.656 4.996 4.340 0.000 0.000 0.268 306 Q C -2.115 173.685 176.000 -0.335 0.000 1.021 306 Q CA -0.712 54.883 55.803 -0.346 0.000 0.802 306 Q CB 2.086 30.420 28.738 -0.673 0.000 1.282 306 Q HN 0.734 nan 8.270 nan 0.000 0.431 307 V N 3.245 123.031 119.914 -0.212 0.000 2.487 307 V HA 0.340 4.460 4.120 0.000 0.000 0.298 307 V C -0.608 175.457 176.094 -0.048 0.000 1.028 307 V CA -0.738 61.438 62.300 -0.207 0.000 0.860 307 V CB 1.697 33.276 31.823 -0.408 0.000 0.991 307 V HN 0.802 nan 8.190 nan 0.000 0.427 308 E N 3.742 123.937 120.200 -0.008 0.000 2.044 308 E HA 0.441 4.791 4.350 0.000 0.000 0.282 308 E C -1.092 175.570 176.600 0.102 0.000 1.031 308 E CA -0.305 56.144 56.400 0.083 0.000 0.824 308 E CB 1.301 31.083 29.700 0.136 0.000 1.076 308 E HN 0.524 nan 8.360 nan 0.000 0.395 309 V N 6.232 126.192 119.914 0.077 0.000 2.509 309 V HA 0.090 4.210 4.120 0.000 0.000 0.284 309 V C 0.027 176.146 176.094 0.043 0.000 1.047 309 V CA -0.132 62.183 62.300 0.025 0.000 0.952 309 V CB 0.834 32.634 31.823 -0.037 0.000 0.988 309 V HN 0.780 nan 8.190 nan 0.000 0.469 310 Y N 3.421 123.626 120.300 -0.160 0.000 2.425 310 Y HA 0.505 5.055 4.550 0.000 0.000 0.261 310 Y C -0.304 175.465 175.900 -0.219 0.000 1.084 310 Y CA -0.710 57.175 58.100 -0.357 0.000 1.248 310 Y CB 0.346 38.358 38.460 -0.747 0.000 1.270 310 Y HN 0.424 nan 8.280 nan 0.000 0.524 311 Y N 2.964 122.788 120.300 -0.794 0.000 2.396 311 Y HA 0.605 5.155 4.550 0.000 0.000 0.332 311 Y C -0.964 174.684 175.900 -0.421 0.000 1.034 311 Y CA -2.276 55.477 58.100 -0.578 0.000 1.057 311 Y CB 1.634 39.680 38.460 -0.690 0.000 1.220 311 Y HN 0.176 nan 8.280 nan 0.000 0.440 312 I N 2.616 122.890 120.570 -0.494 0.000 2.646 312 I HA 0.715 4.886 4.170 0.000 0.000 0.299 312 I C -1.509 174.368 176.117 -0.399 0.000 1.036 312 I CA -0.921 60.187 61.300 -0.320 0.000 1.074 312 I CB 2.457 40.306 38.000 -0.251 0.000 1.258 312 I HN 0.544 nan 8.210 nan 0.000 0.430 313 N N 3.774 122.308 118.700 -0.277 0.000 2.287 313 N HA 0.455 5.195 4.740 0.000 0.000 0.289 313 N C -0.464 174.802 175.510 -0.407 0.000 1.066 313 N CA -0.622 52.121 53.050 -0.511 0.000 0.841 313 N CB 1.521 39.631 38.487 -0.628 0.000 1.599 313 N HN 0.795 nan 8.380 nan 0.000 0.476 314 F N -1.384 118.554 119.950 -0.020 0.000 3.079 314 F HA -0.254 4.273 4.527 0.000 0.000 0.285 314 F C 0.622 176.420 175.800 -0.004 0.000 0.819 314 F CA 1.028 59.022 58.000 -0.011 0.000 1.067 314 F CB -2.118 36.879 39.000 -0.005 0.000 1.263 314 F HN 0.442 nan 8.300 nan 0.000 0.458 315 T N -0.350 114.252 114.554 0.080 0.000 2.982 315 T HA 0.487 4.837 4.350 0.000 0.000 0.321 315 T C -0.166 174.553 174.700 0.033 0.000 1.229 315 T CA -0.175 61.978 62.100 0.088 0.000 1.044 315 T CB 1.343 70.286 68.868 0.125 0.000 1.184 315 T HN 0.148 nan 8.240 nan 0.000 0.477 316 D N 2.407 122.850 120.400 0.071 0.000 2.395 316 D HA 0.216 4.856 4.640 0.000 0.000 0.226 316 D C -0.116 176.259 176.300 0.125 0.000 1.146 316 D CA -0.264 53.761 54.000 0.042 0.000 0.830 316 D CB -0.375 40.440 40.800 0.026 0.000 0.958 316 D HN 0.319 nan 8.370 nan 0.000 0.501 317 F N 0.861 120.783 119.950 -0.047 0.000 2.745 317 F HA 0.665 5.192 4.527 0.000 0.000 0.343 317 F C -1.305 174.475 175.800 -0.034 0.000 1.196 317 F CA -1.316 56.662 58.000 -0.036 0.000 1.021 317 F CB 0.960 39.944 39.000 -0.026 0.000 1.297 317 F HN 0.001 nan 8.300 nan 0.000 0.486 318 A N 4.068 126.639 122.820 -0.414 0.000 2.363 318 A HA 0.701 5.021 4.320 0.000 0.000 0.270 318 A C -0.209 176.986 177.584 -0.649 0.000 1.121 318 A CA 0.026 51.786 52.037 -0.462 0.000 0.800 318 A CB 0.734 19.603 19.000 -0.218 0.000 1.052 318 A HN 0.913 nan 8.150 nan 0.000 0.493 319 S N 0.634 115.980 115.700 -0.590 0.000 2.547 319 S HA 0.750 5.221 4.470 0.000 0.000 0.270 319 S C -1.371 173.162 174.600 -0.112 0.000 1.150 319 S CA -0.483 57.463 58.200 -0.423 0.000 0.850 319 S CB 1.101 63.909 63.200 -0.653 0.000 1.118 319 S HN 1.499 nan 8.310 nan 0.000 0.461 320 Y N 0.254 120.470 120.300 -0.141 0.000 2.625 320 Y HA 0.840 5.390 4.550 0.000 0.000 0.338 320 Y C -1.197 174.658 175.900 -0.074 0.000 1.123 320 Y CA -0.983 57.055 58.100 -0.103 0.000 1.046 320 Y CB 0.769 39.162 38.460 -0.112 0.000 1.299 320 Y HN 0.570 nan 8.280 nan 0.000 0.464 321 E N 0.969 121.236 120.200 0.111 0.000 2.256 321 E HA 0.617 4.967 4.350 0.000 0.000 0.267 321 E C -1.543 175.132 176.600 0.125 0.000 0.892 321 E CA -1.399 55.012 56.400 0.017 0.000 0.775 321 E CB 2.998 32.706 29.700 0.013 0.000 1.207 321 E HN 0.516 nan 8.360 nan 0.000 0.420 322 V N 2.887 122.831 119.914 0.049 0.000 2.406 322 V HA 0.243 4.363 4.120 0.000 0.000 0.272 322 V C -0.068 176.086 176.094 0.100 0.000 1.043 322 V CA -0.528 61.806 62.300 0.056 0.000 0.915 322 V CB 0.740 32.599 31.823 0.060 0.000 0.988 322 V HN 0.468 nan 8.190 nan 0.000 0.466 323 V N 3.632 123.594 119.914 0.079 0.000 2.715 323 V HA 0.815 4.935 4.120 0.000 0.000 0.310 323 V C -0.503 175.645 176.094 0.090 0.000 1.054 323 V CA -0.768 61.587 62.300 0.090 0.000 0.928 323 V CB 2.008 33.860 31.823 0.048 0.000 1.007 323 V HN 0.417 nan 8.190 nan 0.000 0.437 324 V N 2.920 122.880 119.914 0.077 0.000 2.409 324 V HA 0.482 4.602 4.120 0.000 0.000 0.290 324 V C -0.369 175.731 176.094 0.010 0.000 1.017 324 V CA -0.248 62.070 62.300 0.029 0.000 0.841 324 V CB 0.860 32.671 31.823 -0.020 0.000 1.003 324 V HN 1.065 nan 8.190 nan 0.000 0.426 325 D N 3.911 124.312 120.400 0.001 0.000 2.699 325 D HA -0.193 4.447 4.640 0.000 0.000 0.239 325 D C 0.949 177.250 176.300 0.002 0.000 1.136 325 D CA 1.396 55.393 54.000 -0.006 0.000 0.668 325 D CB -0.707 40.086 40.800 -0.013 0.000 1.060 325 D HN 1.016 nan 8.370 nan 0.000 0.429 326 E N -2.453 117.752 120.200 0.009 0.000 3.799 326 E HA -0.287 4.063 4.350 0.000 0.000 0.320 326 E C -0.140 176.473 176.600 0.022 0.000 0.760 326 E CA 1.296 57.703 56.400 0.011 0.000 1.153 326 E CB -0.609 29.092 29.700 0.002 0.000 1.589 326 E HN 0.480 nan 8.360 nan 0.000 0.448 327 K N 1.179 121.597 120.400 0.030 0.000 2.213 327 K HA 0.344 4.664 4.320 0.000 0.000 0.270 327 K C -2.627 174.017 176.600 0.074 0.000 1.002 327 K CA -2.056 54.256 56.287 0.043 0.000 0.868 327 K CB 1.238 33.760 32.500 0.036 0.000 1.093 327 K HN -0.183 nan 8.250 nan 0.000 0.454 328 P HA -0.123 nan 4.420 nan 0.000 0.264 328 P C -0.621 176.784 177.300 0.175 0.000 1.183 328 P CA 0.276 63.431 63.100 0.091 0.000 0.763 328 P CB 0.282 32.014 31.700 0.053 0.000 0.807 329 F N 3.667 123.618 119.950 0.002 0.000 2.455 329 F HA 0.353 4.880 4.527 0.000 0.000 0.278 329 F C -0.777 175.023 175.800 -0.001 0.000 0.887 329 F CA 0.468 58.472 58.000 0.007 0.000 1.104 329 F CB 0.274 39.282 39.000 0.015 0.000 0.949 329 F HN 0.047 nan 8.300 nan 0.000 0.750 330 L N 2.339 123.337 121.223 -0.374 0.000 2.386 330 L HA 0.525 4.865 4.340 0.000 0.000 0.271 330 L C -1.013 175.704 176.870 -0.255 0.000 0.993 330 L CA -0.612 53.959 54.840 -0.448 0.000 0.819 330 L CB 2.132 43.872 42.059 -0.531 0.000 1.294 330 L HN 0.104 nan 8.230 nan 0.000 0.414 331 Q N 1.738 121.389 119.800 -0.250 0.000 2.347 331 Q HA 0.443 4.783 4.340 0.000 0.000 0.271 331 Q C -1.763 174.041 176.000 -0.326 0.000 1.064 331 Q CA -0.478 55.166 55.803 -0.265 0.000 0.800 331 Q CB 2.945 31.601 28.738 -0.136 0.000 1.304 331 Q HN 0.734 nan 8.270 nan 0.000 0.438 332 C N 3.112 122.080 119.300 -0.554 0.000 2.379 332 C HA 0.859 5.319 4.460 0.000 0.000 0.323 332 C C -0.359 174.441 174.990 -0.316 0.000 1.262 332 C CA 0.005 58.730 59.018 -0.489 0.000 1.581 332 C CB 0.543 27.782 27.740 -0.835 0.000 2.221 332 C HN 0.854 nan 8.230 nan 0.000 0.497 333 T N 3.326 117.816 114.554 -0.107 0.000 2.876 333 T HA 0.703 5.053 4.350 0.000 0.000 0.289 333 T C -0.908 173.812 174.700 0.035 0.000 1.014 333 T CA -0.686 61.423 62.100 0.014 0.000 0.986 333 T CB 1.477 70.494 68.868 0.248 0.000 1.021 333 T HN 0.937 nan 8.240 nan 0.000 0.458 334 R N 1.463 121.976 120.500 0.022 0.000 2.522 334 R HA 0.563 4.903 4.340 0.000 0.000 0.283 334 R C -1.254 175.073 176.300 0.045 0.000 1.074 334 R CA -0.440 55.682 56.100 0.037 0.000 0.925 334 R CB 2.010 32.320 30.300 0.017 0.000 1.205 334 R HN 0.754 nan 8.270 nan 0.000 0.436 335 S N 4.381 120.122 115.700 0.069 0.000 2.475 335 S HA 0.522 4.992 4.470 0.000 0.000 0.281 335 S C -0.382 174.226 174.600 0.013 0.000 1.198 335 S CA -0.367 57.873 58.200 0.066 0.000 1.063 335 S CB 0.648 63.891 63.200 0.073 0.000 0.972 335 S HN 0.415 nan 8.310 nan 0.000 0.486 336 I N 1.842 122.400 120.570 -0.019 0.000 2.647 336 I HA 0.286 4.456 4.170 0.000 0.000 0.295 336 I C 0.075 176.144 176.117 -0.080 0.000 1.078 336 I CA -0.642 60.623 61.300 -0.057 0.000 1.048 336 I CB 2.098 40.042 38.000 -0.093 0.000 1.239 336 I HN 0.538 nan 8.210 nan 0.000 0.421 337 E N 3.612 123.761 120.200 -0.084 0.000 2.376 337 E HA 0.115 4.465 4.350 0.000 0.000 0.266 337 E C -0.406 176.090 176.600 -0.174 0.000 1.009 337 E CA -0.327 56.014 56.400 -0.098 0.000 0.902 337 E CB 0.773 30.428 29.700 -0.075 0.000 0.972 337 E HN 0.615 nan 8.360 nan 0.000 0.439 338 T N 1.259 115.704 114.554 -0.182 0.000 2.868 338 T HA 0.416 4.766 4.350 0.000 0.000 0.292 338 T C 1.043 175.545 174.700 -0.329 0.000 1.028 338 T CA -0.150 61.778 62.100 -0.288 0.000 1.059 338 T CB 1.278 70.009 68.868 -0.228 0.000 0.991 338 T HN 0.806 nan 8.240 nan 0.000 0.531 339 G N 1.206 109.689 108.800 -0.528 0.000 2.176 339 G HA2 -0.200 3.760 3.960 0.000 0.000 0.252 339 G HA3 -0.200 3.760 3.960 0.000 0.000 0.252 339 G C -0.190 174.550 174.900 -0.265 0.000 1.024 339 G CA 0.443 45.321 45.100 -0.370 0.000 0.755 339 G HN 1.215 nan 8.290 nan 0.000 0.507 340 K N -2.038 118.093 120.400 -0.448 0.000 2.597 340 K HA 0.620 4.940 4.320 0.000 0.000 0.282 340 K C -0.718 175.781 176.600 -0.170 0.000 0.975 340 K CA -0.944 55.250 56.287 -0.156 0.000 0.867 340 K CB 0.582 33.033 32.500 -0.083 0.000 1.465 340 K HN -0.001 nan 8.250 nan 0.000 0.417 341 T N 2.185 116.756 114.554 0.028 0.000 2.738 341 T HA 0.203 4.553 4.350 0.000 0.000 0.293 341 T C -0.683 174.005 174.700 -0.019 0.000 0.913 341 T CA -0.348 61.779 62.100 0.044 0.000 1.103 341 T CB -0.409 68.543 68.868 0.140 0.000 0.880 341 T HN 0.378 nan 8.240 nan 0.000 0.526 342 N N 3.330 121.969 118.700 -0.103 0.000 2.617 342 N HA 0.180 4.920 4.740 0.000 0.000 0.263 342 N C -1.238 174.257 175.510 -0.025 0.000 1.074 342 N CA -0.425 52.607 53.050 -0.031 0.000 0.841 342 N CB 1.046 39.502 38.487 -0.052 0.000 1.221 342 N HN 0.518 nan 8.380 nan 0.000 0.529 343 Y N 1.265 121.622 120.300 0.096 0.000 2.436 343 Y HA 0.193 4.744 4.550 0.000 0.000 0.336 343 Y C 0.696 176.640 175.900 0.074 0.000 1.049 343 Y CA 0.202 58.366 58.100 0.106 0.000 1.294 343 Y CB 0.520 39.027 38.460 0.078 0.000 1.179 343 Y HN 0.219 nan 8.280 nan 0.000 0.520 344 N N 1.818 120.633 118.700 0.191 0.000 2.500 344 N HA 0.129 4.869 4.740 0.000 0.000 0.291 344 N C -1.185 174.402 175.510 0.127 0.000 1.092 344 N CA -0.538 52.591 53.050 0.132 0.000 0.890 344 N CB 1.907 40.441 38.487 0.079 0.000 1.466 344 N HN 0.556 nan 8.380 nan 0.000 0.507 345 T N -0.885 113.746 114.554 0.129 0.000 2.869 345 T HA 0.403 4.753 4.350 0.000 0.000 0.295 345 T C 0.243 175.024 174.700 0.134 0.000 0.987 345 T CA -0.359 61.812 62.100 0.118 0.000 1.109 345 T CB 0.060 69.001 68.868 0.122 0.000 0.932 345 T HN 0.395 nan 8.240 nan 0.000 0.518 346 C N 4.446 123.837 119.300 0.151 0.000 2.321 346 C HA 0.511 4.971 4.460 0.000 0.000 0.323 346 C C -0.551 174.607 174.990 0.280 0.000 1.191 346 C CA -1.210 57.931 59.018 0.205 0.000 1.455 346 C CB -1.453 26.422 27.740 0.223 0.000 2.083 346 C HN 0.958 nan 8.230 nan 0.000 0.442 347 Y N 1.966 122.342 120.300 0.126 0.000 2.360 347 Y HA 0.720 5.270 4.550 0.000 0.000 0.337 347 Y C 0.286 176.260 175.900 0.123 0.000 1.039 347 Y CA 0.293 58.478 58.100 0.142 0.000 1.109 347 Y CB 1.508 40.049 38.460 0.134 0.000 1.201 347 Y HN 0.651 nan 8.280 nan 0.000 0.458 348 T N 3.764 118.128 114.554 -0.317 0.000 2.868 348 T HA 0.872 5.222 4.350 0.000 0.000 0.306 348 T C -1.889 172.583 174.700 -0.380 0.000 1.224 348 T CA -0.092 61.881 62.100 -0.211 0.000 1.012 348 T CB 1.069 69.831 68.868 -0.177 0.000 1.221 348 T HN 1.072 nan 8.240 nan 0.000 0.499 349 A N 0.692 123.424 122.820 -0.147 0.000 2.597 349 A HA 0.915 5.235 4.320 0.000 0.000 0.292 349 A C -0.453 177.083 177.584 -0.081 0.000 1.057 349 A CA -0.096 51.843 52.037 -0.163 0.000 0.674 349 A CB 1.250 20.225 19.000 -0.043 0.000 1.278 349 A HN 1.537 nan 8.150 nan 0.000 0.416 350 G N -0.873 107.829 108.800 -0.162 0.000 2.547 350 G HA2 0.662 4.622 3.960 0.000 0.000 0.291 350 G HA3 0.662 4.622 3.960 0.000 0.000 0.291 350 G C -1.534 173.604 174.900 0.396 0.000 1.471 350 G CA 0.026 45.229 45.100 0.172 0.000 0.798 350 G HN 1.473 nan 8.290 nan 0.000 0.504 351 V N -0.596 119.652 119.914 0.558 0.000 2.630 351 V HA 0.782 4.902 4.120 0.000 0.000 0.305 351 V C 0.572 176.874 176.094 0.346 0.000 1.046 351 V CA -0.487 62.106 62.300 0.489 0.000 0.934 351 V CB 0.664 32.733 31.823 0.409 0.000 1.003 351 V HN 1.565 nan 8.190 nan 0.000 0.451 352 C N 2.449 121.847 119.300 0.164 0.000 3.311 352 C HA 0.721 5.182 4.460 0.000 0.000 0.325 352 C C -0.960 174.053 174.990 0.037 0.000 1.352 352 C CA -1.133 57.863 59.018 -0.037 0.000 1.308 352 C CB 0.714 28.146 27.740 -0.513 0.000 1.619 352 C HN 0.809 nan 8.230 nan 0.000 0.469 353 L N 1.916 123.140 121.223 0.001 0.000 2.276 353 L HA 0.660 5.001 4.340 0.000 0.000 0.286 353 L C -0.386 176.500 176.870 0.026 0.000 1.061 353 L CA -0.201 54.668 54.840 0.048 0.000 0.807 353 L CB 0.861 42.937 42.059 0.028 0.000 1.177 353 L HN 0.600 nan 8.230 nan 0.000 0.429 354 L N 3.564 124.855 121.223 0.114 0.000 2.341 354 L HA 0.592 4.932 4.340 0.000 0.000 0.267 354 L C -0.182 176.722 176.870 0.058 0.000 1.009 354 L CA -1.029 53.829 54.840 0.030 0.000 0.819 354 L CB 2.096 44.096 42.059 -0.098 0.000 1.323 354 L HN 0.476 nan 8.230 nan 0.000 0.425 355 K N 0.963 121.364 120.400 0.002 0.000 2.139 355 K HA 0.647 4.968 4.320 0.000 0.000 0.243 355 K C -0.360 176.234 176.600 -0.010 0.000 0.983 355 K CA -0.679 55.614 56.287 0.009 0.000 0.890 355 K CB 1.799 34.298 32.500 -0.002 0.000 1.090 355 K HN 0.664 nan 8.250 nan 0.000 0.445 356 A N 1.093 123.913 122.820 0.000 0.000 2.498 356 A HA 0.133 4.453 4.320 0.000 0.000 0.239 356 A C 0.325 177.900 177.584 -0.014 0.000 1.068 356 A CA 0.362 52.394 52.037 -0.009 0.000 0.766 356 A CB -0.197 18.803 19.000 -0.000 0.000 1.003 356 A HN 0.811 nan 8.150 nan 0.000 0.497 357 R N -0.664 119.828 120.500 -0.014 0.000 3.840 357 R HA -0.144 4.196 4.340 0.000 0.000 0.464 357 R C -0.139 176.154 176.300 -0.011 0.000 0.986 357 R CA 1.391 57.491 56.100 -0.000 0.000 1.305 357 R CB -1.709 28.594 30.300 0.005 0.000 1.950 357 R HN 0.922 nan 8.270 nan 0.000 0.526 358 Q N 1.353 121.131 119.800 -0.037 0.000 2.327 358 Q HA 0.293 4.633 4.340 0.000 0.000 0.254 358 Q C -0.386 175.590 176.000 -0.039 0.000 0.952 358 Q CA 0.384 56.159 55.803 -0.047 0.000 0.884 358 Q CB 1.008 29.701 28.738 -0.074 0.000 1.224 358 Q HN 0.049 nan 8.270 nan 0.000 0.422 359 K N 2.534 122.921 120.400 -0.021 0.000 2.345 359 K HA 0.536 4.856 4.320 0.000 0.000 0.255 359 K C -0.882 175.736 176.600 0.029 0.000 0.934 359 K CA -0.404 55.888 56.287 0.010 0.000 0.801 359 K CB 1.519 34.012 32.500 -0.013 0.000 1.137 359 K HN 0.449 nan 8.250 nan 0.000 0.424 360 I N 1.765 122.384 120.570 0.081 0.000 2.493 360 I HA 0.699 4.869 4.170 0.000 0.000 0.298 360 I C -0.419 175.816 176.117 0.196 0.000 0.998 360 I CA -0.795 60.591 61.300 0.143 0.000 1.137 360 I CB 2.008 40.128 38.000 0.200 0.000 1.310 360 I HN 0.659 nan 8.210 nan 0.000 0.445 361 A N 4.285 127.139 122.820 0.056 0.000 2.606 361 A HA 0.770 5.090 4.320 0.000 0.000 0.293 361 A C -1.421 175.988 177.584 -0.291 0.000 1.082 361 A CA -0.556 51.414 52.037 -0.112 0.000 0.685 361 A CB 1.788 20.784 19.000 -0.006 0.000 1.284 361 A HN 0.362 nan 8.150 nan 0.000 0.408 362 V N 1.901 121.572 119.914 -0.405 0.000 2.318 362 V HA 0.388 4.508 4.120 0.000 0.000 0.271 362 V C 0.171 176.192 176.094 -0.122 0.000 1.030 362 V CA -0.284 61.835 62.300 -0.302 0.000 0.844 362 V CB 0.816 32.366 31.823 -0.455 0.000 1.015 362 V HN 0.773 nan 8.190 nan 0.000 0.460 363 K N 6.199 126.586 120.400 -0.022 0.000 2.316 363 K HA 0.490 4.810 4.320 0.000 0.000 0.267 363 K C -0.095 176.537 176.600 0.053 0.000 1.025 363 K CA -0.719 55.572 56.287 0.007 0.000 0.896 363 K CB 0.681 33.192 32.500 0.019 0.000 1.124 363 K HN 0.464 nan 8.250 nan 0.000 0.451 364 M N 3.588 123.197 119.600 0.015 0.000 2.240 364 M HA 0.048 4.528 4.480 0.000 0.000 0.333 364 M C 0.398 176.716 176.300 0.030 0.000 1.110 364 M CA -0.456 54.859 55.300 0.026 0.000 1.173 364 M CB 0.385 32.965 32.600 -0.035 0.000 1.458 364 M HN 0.446 nan 8.290 nan 0.000 0.458 365 V N -0.102 119.820 119.914 0.013 0.000 2.811 365 V HA 0.110 4.230 4.120 0.000 0.000 0.302 365 V C 0.737 176.866 176.094 0.058 0.000 1.063 365 V CA -0.615 61.708 62.300 0.039 0.000 1.088 365 V CB 0.209 32.045 31.823 0.021 0.000 0.982 365 V HN 0.813 nan 8.190 nan 0.000 0.485 366 H N 3.857 122.928 119.070 0.003 0.000 3.362 366 H HA 0.513 5.069 4.556 0.000 0.000 0.248 366 H C 0.065 175.402 175.328 0.015 0.000 1.276 366 H CA 0.703 56.754 56.048 0.004 0.000 1.520 366 H CB 0.018 29.786 29.762 0.010 0.000 1.624 366 H HN 1.107 nan 8.280 nan 0.000 0.502 367 A N 4.177 126.893 122.820 -0.175 0.000 2.602 367 A HA 0.154 4.474 4.320 0.000 0.000 0.290 367 A C -0.843 176.659 177.584 -0.137 0.000 1.114 367 A CA -0.889 51.072 52.037 -0.126 0.000 0.683 367 A CB 1.315 20.278 19.000 -0.061 0.000 1.281 367 A HN 0.586 nan 8.150 nan 0.000 0.416 368 D N 1.314 121.684 120.400 -0.050 0.000 2.470 368 D HA 0.432 5.072 4.640 0.000 0.000 0.226 368 D C -0.791 175.462 176.300 -0.077 0.000 1.196 368 D CA 0.584 54.566 54.000 -0.030 0.000 0.979 368 D CB -0.478 40.383 40.800 0.101 0.000 1.059 368 D HN 0.363 nan 8.370 nan 0.000 0.515 369 I N 1.678 122.180 120.570 -0.113 0.000 2.466 369 I HA 0.170 4.340 4.170 0.000 0.000 0.289 369 I C 0.035 176.046 176.117 -0.177 0.000 1.026 369 I CA -0.651 60.559 61.300 -0.150 0.000 1.078 369 I CB 2.000 39.910 38.000 -0.150 0.000 1.249 369 I HN -0.015 nan 8.210 nan 0.000 0.429 370 S N 6.567 122.097 115.700 -0.283 0.000 2.489 370 S HA 0.656 5.126 4.470 0.000 0.000 0.291 370 S C -0.310 174.106 174.600 -0.306 0.000 1.151 370 S CA -0.521 57.452 58.200 -0.379 0.000 1.082 370 S CB 1.452 64.204 63.200 -0.747 0.000 1.019 370 S HN 0.338 nan 8.310 nan 0.000 0.492 371 I N 2.509 123.072 120.570 -0.012 0.000 2.603 371 I HA 0.354 4.524 4.170 0.000 0.000 0.300 371 I C -0.414 175.872 176.117 0.282 0.000 1.017 371 I CA -0.833 60.531 61.300 0.107 0.000 1.098 371 I CB 1.890 39.873 38.000 -0.029 0.000 1.279 371 I HN 0.451 nan 8.210 nan 0.000 0.437 372 N N 6.177 125.028 118.700 0.252 0.000 2.457 372 N HA 0.274 5.014 4.740 0.000 0.000 0.250 372 N C -0.225 175.307 175.510 0.037 0.000 0.982 372 N CA -0.335 52.783 53.050 0.113 0.000 0.941 372 N CB 0.818 39.370 38.487 0.109 0.000 1.120 372 N HN 0.438 nan 8.380 nan 0.000 0.505 373 M N 1.530 121.118 119.600 -0.020 0.000 3.092 373 M HA 0.069 4.549 4.480 0.000 0.000 0.228 373 M C 0.648 176.926 176.300 -0.036 0.000 1.301 373 M CA -0.039 55.217 55.300 -0.073 0.000 1.216 373 M CB -1.590 30.916 32.600 -0.157 0.000 1.356 373 M HN 0.460 nan 8.290 nan 0.000 0.463 374 S N 1.411 117.111 115.700 -0.000 0.000 2.573 374 S HA 0.038 4.508 4.470 0.000 0.000 0.277 374 S C 1.462 176.064 174.600 0.003 0.000 1.346 374 S CA -0.064 58.130 58.200 -0.010 0.000 1.034 374 S CB 0.955 64.164 63.200 0.014 0.000 0.879 374 S HN 0.685 nan 8.310 nan 0.000 0.528 375 K N 2.071 122.399 120.400 -0.120 0.000 2.209 375 K HA -0.103 4.217 4.320 0.000 0.000 0.204 375 K C 1.008 177.615 176.600 0.011 0.000 1.048 375 K CA 1.466 57.682 56.287 -0.119 0.000 0.940 375 K CB -0.350 31.980 32.500 -0.284 0.000 0.729 375 K HN 0.706 nan 8.250 nan 0.000 0.451 376 H N 0.480 119.705 119.070 0.259 0.000 2.553 376 H HA 0.062 4.618 4.556 0.000 0.000 0.276 376 H C 1.837 177.425 175.328 0.434 0.000 0.979 376 H CA 1.560 57.796 56.048 0.314 0.000 1.268 376 H CB 0.575 30.447 29.762 0.184 0.000 1.450 376 H HN 0.517 nan 8.280 nan 0.000 0.527 377 T N -2.252 112.531 114.554 0.382 0.000 2.990 377 T HA 0.118 4.469 4.350 0.000 0.000 0.250 377 T C 0.699 175.443 174.700 0.073 0.000 1.041 377 T CA 0.051 62.300 62.100 0.248 0.000 1.010 377 T CB 0.141 69.112 68.868 0.171 0.000 1.003 377 T HN -0.038 nan 8.240 nan 0.000 0.499 378 T N 3.090 117.719 114.554 0.124 0.000 2.864 378 T HA 0.662 5.012 4.350 0.000 0.000 0.299 378 T C -1.340 173.532 174.700 0.287 0.000 1.011 378 T CA -0.727 61.391 62.100 0.029 0.000 0.975 378 T CB 0.634 69.513 68.868 0.019 0.000 0.962 378 T HN 0.432 nan 8.240 nan 0.000 0.448 379 F N 1.363 121.508 119.950 0.325 0.000 2.715 379 F HA 0.925 5.452 4.527 0.000 0.000 0.318 379 F C -1.874 173.907 175.800 -0.031 0.000 1.141 379 F CA -2.083 56.037 58.000 0.200 0.000 0.950 379 F CB 1.326 40.353 39.000 0.045 0.000 1.374 379 F HN 0.384 nan 8.300 nan 0.000 0.477 380 F N 0.541 120.233 119.950 -0.431 0.000 2.623 380 F HA 0.779 5.306 4.527 0.000 0.000 0.323 380 F C -0.938 174.330 175.800 -0.886 0.000 1.158 380 F CA -1.124 56.408 58.000 -0.781 0.000 1.030 380 F CB 1.716 39.903 39.000 -1.355 0.000 1.280 380 F HN 1.016 nan 8.300 nan 0.000 0.474 381 G N 2.636 110.699 108.800 -1.228 0.000 2.704 381 G HA2 0.878 4.838 3.960 0.000 0.000 0.293 381 G HA3 0.878 4.838 3.960 0.000 0.000 0.293 381 G C -2.369 171.928 174.900 -1.006 0.000 1.421 381 G CA -0.430 43.871 45.100 -1.331 0.000 0.870 381 G HN 1.293 nan 8.290 nan 0.000 0.492 382 A N 0.472 122.964 122.820 -0.547 0.000 2.488 382 A HA 0.776 5.096 4.320 0.000 0.000 0.298 382 A C -1.173 176.504 177.584 0.155 0.000 1.044 382 A CA -0.499 51.437 52.037 -0.168 0.000 0.693 382 A CB 1.160 19.983 19.000 -0.295 0.000 1.272 382 A HN 0.738 nan 8.150 nan 0.000 0.402 383 I N 1.905 122.717 120.570 0.403 0.000 2.382 383 I HA 0.407 4.577 4.170 0.000 0.000 0.286 383 I C 0.451 176.782 176.117 0.357 0.000 1.002 383 I CA -0.478 61.059 61.300 0.395 0.000 1.135 383 I CB 1.793 40.016 38.000 0.371 0.000 1.288 383 I HN 0.752 nan 8.210 nan 0.000 0.448 384 R N 6.194 126.849 120.500 0.259 0.000 2.248 384 R HA 0.275 4.615 4.340 0.000 0.000 0.337 384 R C 0.486 176.714 176.300 -0.120 0.000 1.085 384 R CA -0.173 55.807 56.100 -0.200 0.000 0.934 384 R CB 0.508 30.592 30.300 -0.360 0.000 1.034 384 R HN 0.767 nan 8.270 nan 0.000 0.465 385 L N 3.177 124.329 121.223 -0.119 0.000 2.156 385 L HA 0.150 4.490 4.340 0.000 0.000 0.208 385 L C 1.296 178.114 176.870 -0.086 0.000 1.095 385 L CA 1.103 55.910 54.840 -0.056 0.000 0.770 385 L CB -0.102 41.946 42.059 -0.018 0.000 0.914 385 L HN 0.945 nan 8.230 nan 0.000 0.439 386 G N -1.304 107.407 108.800 -0.149 0.000 2.367 386 G HA2 0.015 3.975 3.960 0.000 0.000 0.272 386 G HA3 0.015 3.975 3.960 0.000 0.000 0.272 386 G C -1.493 173.320 174.900 -0.144 0.000 1.271 386 G CA -0.754 44.273 45.100 -0.121 0.000 0.893 386 G HN -0.084 nan 8.290 nan 0.000 0.485 387 E N -0.173 119.973 120.200 -0.090 0.000 2.408 387 E HA 0.507 4.857 4.350 0.000 0.000 0.259 387 E C 0.559 177.126 176.600 -0.055 0.000 1.110 387 E CA 0.162 56.520 56.400 -0.070 0.000 0.929 387 E CB 0.885 30.559 29.700 -0.042 0.000 0.971 387 E HN 0.823 nan 8.360 nan 0.000 0.438 388 A N 3.863 126.664 122.820 -0.032 0.000 2.331 388 A HA 0.461 4.781 4.320 0.000 0.000 0.283 388 A C -2.279 175.303 177.584 -0.003 0.000 1.142 388 A CA -1.284 50.749 52.037 -0.007 0.000 0.812 388 A CB 0.348 19.357 19.000 0.016 0.000 1.074 388 A HN 0.409 nan 8.150 nan 0.000 0.497 389 P HA 0.721 nan 4.420 nan 0.000 0.284 389 P C -0.207 177.097 177.300 0.007 0.000 1.258 389 P CA 0.649 63.751 63.100 0.003 0.000 0.824 389 P CB 1.479 33.183 31.700 0.005 0.000 1.038 390 A N 0.000 122.823 122.820 0.005 0.000 2.254 390 A HA 0.000 4.320 4.320 0.000 0.000 0.244 390 A CA 0.000 52.041 52.037 0.006 0.000 0.836 390 A CB 0.000 19.005 19.000 0.008 0.000 0.831 390 A HN 0.000 nan 8.150 nan 0.000 0.486