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 1uj3_1_B DATA FIRST_RESID 301 DATA SEQUENCE QVQLLESGAV LARPGTSVKI ScKASGFNIK DYYMHWVKQR PGQGLEWIGG DATA SEQUENCE NDPANGHSMY DPKFQGRVTI TADTSTSTVF MELSSLRSED TAVYYcARDS DATA SEQUENCE GYAMDYWGQG TLVTVSSAST KGPSVFPLAP CSRSTSESTA ALGcLVKDYF DATA SEQUENCE PEPVTVSWNS GALTSGVHTF PAVLQSSGLY SLSSVVTVPS SSLGTKTYTc DATA SEQUENCE NVDHKPSNTK VDKRVES 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 301 Q HA 0.000 nan 4.340 nan 0.000 0.214 301 Q C 0.000 175.968 176.000 -0.054 0.000 1.003 301 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 301 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 302 V N 3.902 123.714 119.914 -0.170 0.000 2.521 302 V HA 0.288 4.409 4.120 0.001 0.000 0.286 302 V C 0.355 176.326 176.094 -0.204 0.000 1.034 302 V CA 0.573 62.682 62.300 -0.319 0.000 1.045 302 V CB 0.425 31.581 31.823 -1.113 0.000 0.974 302 V HN 0.797 nan 8.190 nan 0.000 0.480 303 Q N 5.379 125.156 119.800 -0.038 0.000 2.377 303 Q HA 0.740 5.080 4.340 0.001 0.000 0.279 303 Q C -1.852 174.188 176.000 0.067 0.000 1.049 303 Q CA -1.030 54.787 55.803 0.023 0.000 0.825 303 Q CB 2.672 31.426 28.738 0.027 0.000 1.401 303 Q HN 0.546 nan 8.270 nan 0.000 0.404 304 L N 2.459 123.726 121.223 0.074 0.000 2.372 304 L HA 0.493 4.833 4.340 0.001 0.000 0.274 304 L C -1.071 175.829 176.870 0.049 0.000 0.988 304 L CA -0.913 53.958 54.840 0.053 0.000 0.833 304 L CB 1.926 44.014 42.059 0.049 0.000 1.236 304 L HN 0.538 nan 8.230 nan 0.000 0.410 305 L N 4.636 125.872 121.223 0.022 0.000 2.298 305 L HA 0.475 4.815 4.340 0.001 0.000 0.284 305 L C -0.098 176.796 176.870 0.040 0.000 1.013 305 L CA -0.168 54.694 54.840 0.036 0.000 0.824 305 L CB 1.618 43.690 42.059 0.021 0.000 1.221 305 L HN 0.671 nan 8.230 nan 0.000 0.418 306 E N 2.672 122.918 120.200 0.077 0.000 2.343 306 E HA 0.225 4.575 4.350 0.001 0.000 0.269 306 E C 0.225 176.883 176.600 0.098 0.000 1.047 306 E CA -0.386 56.086 56.400 0.119 0.000 0.874 306 E CB 1.208 31.007 29.700 0.166 0.000 1.033 306 E HN 0.690 nan 8.360 nan 0.000 0.409 307 S N 0.993 116.758 115.700 0.108 0.000 2.596 307 S HA 0.250 4.721 4.470 0.001 0.000 0.260 307 S C 0.730 175.369 174.600 0.065 0.000 1.336 307 S CA -0.494 57.749 58.200 0.073 0.000 0.993 307 S CB 0.727 63.969 63.200 0.070 0.000 0.923 307 S HN 0.602 nan 8.310 nan 0.000 0.567 308 G N -0.292 108.536 108.800 0.046 0.000 2.634 308 G HA2 0.503 4.463 3.960 0.001 0.000 0.255 308 G HA3 0.503 4.463 3.960 0.001 0.000 0.255 308 G C 0.276 175.196 174.900 0.034 0.000 1.205 308 G CA -0.497 44.625 45.100 0.038 0.000 0.884 308 G HN 1.245 nan 8.290 nan 0.000 0.549 309 A N -1.042 121.796 122.820 0.030 0.000 2.555 309 A HA 0.440 4.761 4.320 0.001 0.000 0.233 309 A C 0.203 177.801 177.584 0.023 0.000 1.060 309 A CA 0.376 52.430 52.037 0.029 0.000 0.759 309 A CB 0.549 19.560 19.000 0.019 0.000 0.995 309 A HN 1.816 nan 8.150 nan 0.000 0.506 310 V N 3.276 123.206 119.914 0.026 0.000 3.012 310 V HA 0.647 4.767 4.120 0.001 0.000 0.307 310 V C -1.411 174.709 176.094 0.045 0.000 1.166 310 V CA -0.788 61.526 62.300 0.024 0.000 0.974 310 V CB 1.935 33.758 31.823 0.000 0.000 1.040 310 V HN 1.199 nan 8.190 nan 0.000 0.428 311 L N 5.925 127.183 121.223 0.059 0.000 2.329 311 L HA 1.033 5.374 4.340 0.001 0.000 0.279 311 L C -0.182 176.735 176.870 0.077 0.000 1.014 311 L CA 0.340 55.242 54.840 0.102 0.000 0.814 311 L CB 1.316 43.460 42.059 0.142 0.000 1.257 311 L HN 1.108 nan 8.230 nan 0.000 0.424 312 A N 4.303 127.171 122.820 0.080 0.000 2.539 312 A HA 0.864 5.185 4.320 0.001 0.000 0.296 312 A C -1.030 176.580 177.584 0.043 0.000 1.073 312 A CA -0.929 51.134 52.037 0.044 0.000 0.700 312 A CB 1.459 20.467 19.000 0.014 0.000 1.296 312 A HN 0.603 nan 8.150 nan 0.000 0.405 313 R N 0.556 121.068 120.500 0.020 0.000 2.500 313 R HA 0.456 4.796 4.340 0.001 0.000 0.275 313 R C -2.761 173.539 176.300 0.000 0.000 1.051 313 R CA -2.211 53.892 56.100 0.005 0.000 1.088 313 R CB -0.220 30.076 30.300 -0.006 0.000 1.063 313 R HN 0.397 nan 8.270 nan 0.000 0.511 314 P HA 0.012 nan 4.420 nan 0.000 0.266 314 P C 0.727 178.021 177.300 -0.010 0.000 1.195 314 P CA 0.967 64.063 63.100 -0.006 0.000 0.768 314 P CB 0.468 32.160 31.700 -0.014 0.000 0.838 315 G N 1.161 109.955 108.800 -0.010 0.000 2.253 315 G HA2 -0.249 3.712 3.960 0.001 0.000 0.251 315 G HA3 -0.249 3.712 3.960 0.001 0.000 0.251 315 G C 0.562 175.451 174.900 -0.018 0.000 0.998 315 G CA 0.570 45.661 45.100 -0.015 0.000 0.621 315 G HN 0.797 nan 8.290 nan 0.000 0.524 316 T N -1.550 112.993 114.554 -0.018 0.000 2.865 316 T HA 0.742 5.093 4.350 0.001 0.000 0.302 316 T C 0.469 175.149 174.700 -0.033 0.000 1.078 316 T CA 0.573 62.659 62.100 -0.023 0.000 0.942 316 T CB 1.720 70.576 68.868 -0.019 0.000 1.387 316 T HN 0.626 nan 8.240 nan 0.000 0.557 317 S N -1.138 114.536 115.700 -0.042 0.000 2.677 317 S HA 0.799 5.269 4.470 0.001 0.000 0.304 317 S C -1.216 173.342 174.600 -0.071 0.000 1.108 317 S CA -0.739 57.424 58.200 -0.061 0.000 0.944 317 S CB 1.772 64.932 63.200 -0.067 0.000 1.127 317 S HN 0.852 nan 8.310 nan 0.000 0.511 318 V N 1.317 121.169 119.914 -0.103 0.000 3.012 318 V HA 0.726 4.846 4.120 0.001 0.000 0.307 318 V C -1.826 174.174 176.094 -0.157 0.000 1.166 318 V CA -0.650 61.579 62.300 -0.118 0.000 0.974 318 V CB 2.163 33.904 31.823 -0.137 0.000 1.040 318 V HN 0.852 nan 8.190 nan 0.000 0.428 319 K N 6.478 126.799 120.400 -0.131 0.000 2.613 319 K HA 0.634 4.955 4.320 0.001 0.000 0.248 319 K C -0.955 175.594 176.600 -0.086 0.000 0.959 319 K CA -0.621 55.591 56.287 -0.125 0.000 0.855 319 K CB 1.415 33.870 32.500 -0.075 0.000 1.143 319 K HN 0.787 nan 8.250 nan 0.000 0.437 320 I N 0.261 120.722 120.570 -0.181 0.000 2.822 320 I HA 0.659 4.829 4.170 0.001 0.000 0.312 320 I C -0.321 175.784 176.117 -0.020 0.000 1.011 320 I CA -0.677 60.549 61.300 -0.122 0.000 1.105 320 I CB 2.012 39.874 38.000 -0.230 0.000 1.291 320 I HN 0.639 nan 8.210 nan 0.000 0.474 321 S N 2.741 118.504 115.700 0.104 0.000 2.704 321 S HA 0.723 5.194 4.470 0.001 0.000 0.296 321 S C -1.020 173.707 174.600 0.211 0.000 1.138 321 S CA -0.734 57.505 58.200 0.065 0.000 0.875 321 S CB 1.683 64.785 63.200 -0.162 0.000 1.151 321 S HN 1.042 nan 8.310 nan 0.000 0.500 322 c N 1.507 120.127 118.600 0.034 0.000 2.607 322 c HA 0.770 5.341 4.570 0.001 0.000 0.350 322 c C -1.097 172.916 174.090 -0.128 0.000 1.101 322 c CA -0.469 55.854 56.329 -0.010 0.000 1.282 322 c CB 0.506 42.950 42.510 -0.110 0.000 1.825 322 c HN 1.097 nan 8.230 nan 0.000 0.460 323 K N 4.497 124.840 120.400 -0.095 0.000 2.253 323 K HA 0.751 5.071 4.320 0.001 0.000 0.277 323 K C -0.097 176.434 176.600 -0.116 0.000 1.053 323 K CA 0.082 56.299 56.287 -0.116 0.000 0.892 323 K CB 1.113 33.566 32.500 -0.077 0.000 1.102 323 K HN 0.905 nan 8.250 nan 0.000 0.469 324 A N 3.296 126.003 122.820 -0.189 0.000 2.303 324 A HA 0.688 5.009 4.320 0.001 0.000 0.317 324 A C -0.811 176.572 177.584 -0.336 0.000 1.149 324 A CA -0.344 51.528 52.037 -0.274 0.000 0.822 324 A CB 0.567 19.245 19.000 -0.536 0.000 1.131 324 A HN 0.906 nan 8.150 nan 0.000 0.493 325 S N -0.111 115.431 115.700 -0.263 0.000 2.550 325 S HA 0.706 5.177 4.470 0.001 0.000 0.270 325 S C 0.304 174.852 174.600 -0.087 0.000 1.145 325 S CA 0.078 58.156 58.200 -0.203 0.000 0.852 325 S CB 1.200 64.338 63.200 -0.102 0.000 1.119 325 S HN 2.610 nan 8.310 nan 0.000 0.465 326 G N 0.414 109.171 108.800 -0.071 0.000 2.157 326 G HA2 -0.031 3.929 3.960 0.001 0.000 0.239 326 G HA3 -0.031 3.929 3.960 0.001 0.000 0.239 326 G C -0.186 174.803 174.900 0.148 0.000 0.982 326 G CA 0.507 45.624 45.100 0.029 0.000 0.650 326 G HN 2.120 nan 8.290 nan 0.000 0.527 327 F N -2.202 117.678 119.950 -0.118 0.000 2.842 327 F HA 0.677 5.204 4.527 0.001 0.000 0.319 327 F C -1.249 174.528 175.800 -0.037 0.000 1.159 327 F CA -1.447 56.507 58.000 -0.078 0.000 0.902 327 F CB 0.642 39.535 39.000 -0.178 0.000 1.311 327 F HN 0.028 nan 8.300 nan 0.000 0.453 328 N N 2.408 121.160 118.700 0.087 0.000 2.426 328 N HA 0.313 5.054 4.740 0.001 0.000 0.257 328 N C 0.952 176.533 175.510 0.117 0.000 1.002 328 N CA -0.549 52.480 53.050 -0.034 0.000 0.942 328 N CB 1.356 39.871 38.487 0.046 0.000 1.112 328 N HN 0.891 nan 8.380 nan 0.000 0.499 329 I N 2.133 122.634 120.570 -0.115 0.000 2.657 329 I HA -0.193 3.977 4.170 0.001 0.000 0.261 329 I C 1.763 177.986 176.117 0.176 0.000 1.212 329 I CA 1.170 62.538 61.300 0.113 0.000 1.453 329 I CB -0.126 37.853 38.000 -0.035 0.000 1.092 329 I HN 0.464 nan 8.210 nan 0.000 0.452 330 K N 0.498 120.954 120.400 0.094 0.000 2.432 330 K HA -0.066 4.255 4.320 0.001 0.000 0.196 330 K C 0.690 177.311 176.600 0.034 0.000 1.038 330 K CA 1.032 57.356 56.287 0.061 0.000 0.986 330 K CB -0.241 32.274 32.500 0.025 0.000 0.782 330 K HN 0.347 nan 8.250 nan 0.000 0.485 331 D N -0.171 120.276 120.400 0.079 0.000 2.349 331 D HA 0.046 4.686 4.640 0.001 0.000 0.215 331 D C -0.079 175.937 176.300 -0.472 0.000 1.016 331 D CA 0.639 54.557 54.000 -0.137 0.000 0.870 331 D CB 0.158 40.901 40.800 -0.095 0.000 0.917 331 D HN 0.169 nan 8.370 nan 0.000 0.524 332 Y N -1.225 118.994 120.300 -0.136 0.000 2.944 332 Y HA 0.385 4.936 4.550 0.001 0.000 0.312 332 Y C -0.580 175.121 175.900 -0.332 0.000 1.417 332 Y CA -1.147 56.759 58.100 -0.324 0.000 1.105 332 Y CB 0.842 39.220 38.460 -0.137 0.000 1.364 332 Y HN -0.280 nan 8.280 nan 0.000 0.540 333 Y N 1.127 121.581 120.300 0.257 0.000 2.350 333 Y HA 0.528 5.079 4.550 0.001 0.000 0.338 333 Y C -0.635 175.359 175.900 0.155 0.000 0.961 333 Y CA -1.235 56.966 58.100 0.169 0.000 1.100 333 Y CB 1.390 40.003 38.460 0.255 0.000 1.179 333 Y HN 0.066 nan 8.280 nan 0.000 0.454 334 M N 4.324 123.999 119.600 0.126 0.000 2.205 334 M HA 0.366 4.846 4.480 0.001 0.000 0.344 334 M C -0.648 175.518 176.300 -0.223 0.000 1.085 334 M CA -0.445 54.852 55.300 -0.005 0.000 1.001 334 M CB 0.761 33.356 32.600 -0.008 0.000 1.626 334 M HN 0.722 nan 8.290 nan 0.000 0.442 335 H N 0.778 119.790 119.070 -0.096 0.000 2.771 335 H HA 0.478 5.034 4.556 0.001 0.000 0.367 335 H C -1.387 173.790 175.328 -0.250 0.000 1.172 335 H CA -0.326 55.718 56.048 -0.007 0.000 1.186 335 H CB 1.966 31.828 29.762 0.167 0.000 1.790 335 H HN 0.665 nan 8.280 nan 0.000 0.556 336 W N 0.811 122.183 121.300 0.120 0.000 2.702 336 W HA 0.496 5.156 4.660 0.001 0.000 0.331 336 W C -0.868 175.691 176.519 0.065 0.000 1.049 336 W CA -0.490 56.900 57.345 0.076 0.000 1.230 336 W CB 1.713 31.189 29.460 0.026 0.000 1.408 336 W HN 0.116 nan 8.180 nan 0.000 0.492 337 V N 3.558 123.715 119.914 0.405 0.000 2.709 337 V HA 0.495 4.615 4.120 0.001 0.000 0.308 337 V C -0.324 175.965 176.094 0.324 0.000 1.062 337 V CA -1.372 61.147 62.300 0.366 0.000 0.901 337 V CB 1.781 33.898 31.823 0.490 0.000 1.003 337 V HN 0.495 nan 8.190 nan 0.000 0.425 338 K N 3.432 123.906 120.400 0.123 0.000 2.281 338 K HA 0.833 5.154 4.320 0.001 0.000 0.242 338 K C -0.991 175.619 176.600 0.016 0.000 0.971 338 K CA -0.869 55.324 56.287 -0.156 0.000 0.834 338 K CB 2.671 34.887 32.500 -0.473 0.000 1.181 338 K HN 0.599 nan 8.250 nan 0.000 0.435 339 Q N 2.304 122.072 119.800 -0.054 0.000 2.350 339 Q HA 0.274 4.615 4.340 0.001 0.000 0.255 339 Q C -1.365 174.633 176.000 -0.002 0.000 0.951 339 Q CA -0.621 55.216 55.803 0.057 0.000 0.751 339 Q CB 1.577 30.432 28.738 0.195 0.000 1.296 339 Q HN 0.649 nan 8.270 nan 0.000 0.453 340 R N 3.269 123.783 120.500 0.023 0.000 2.641 340 R HA 0.281 4.622 4.340 0.001 0.000 0.269 340 R C -2.288 174.046 176.300 0.058 0.000 1.074 340 R CA -1.457 54.666 56.100 0.039 0.000 1.133 340 R CB 0.178 30.514 30.300 0.060 0.000 1.029 340 R HN 0.440 nan 8.270 nan 0.000 0.488 341 P HA -0.073 nan 4.420 nan 0.000 0.258 341 P C 0.320 177.664 177.300 0.072 0.000 1.172 341 P CA 1.280 64.426 63.100 0.078 0.000 0.762 341 P CB 0.408 32.168 31.700 0.100 0.000 0.764 342 G N 1.460 110.300 108.800 0.067 0.000 2.168 342 G HA2 -0.231 3.729 3.960 0.001 0.000 0.263 342 G HA3 -0.231 3.729 3.960 0.001 0.000 0.263 342 G C 0.245 175.178 174.900 0.055 0.000 0.977 342 G CA -0.023 45.113 45.100 0.060 0.000 0.659 342 G HN 0.505 nan 8.290 nan 0.000 0.533 343 Q N -0.242 119.594 119.800 0.059 0.000 2.427 343 Q HA 0.698 5.038 4.340 0.001 0.000 0.232 343 Q C 0.963 177.001 176.000 0.062 0.000 1.018 343 Q CA -0.036 55.803 55.803 0.059 0.000 0.965 343 Q CB 0.356 29.133 28.738 0.065 0.000 1.232 343 Q HN 0.469 nan 8.270 nan 0.000 0.510 344 G N -0.332 108.508 108.800 0.067 0.000 2.525 344 G HA2 0.536 4.496 3.960 0.001 0.000 0.287 344 G HA3 0.536 4.496 3.960 0.001 0.000 0.287 344 G C -0.495 174.464 174.900 0.098 0.000 1.350 344 G CA -0.684 44.458 45.100 0.070 0.000 1.039 344 G HN 0.306 nan 8.290 nan 0.000 0.513 345 L N -0.112 121.176 121.223 0.107 0.000 2.371 345 L HA 0.456 4.796 4.340 0.001 0.000 0.272 345 L C 0.237 177.225 176.870 0.196 0.000 1.124 345 L CA -0.187 54.751 54.840 0.163 0.000 0.816 345 L CB 1.282 43.437 42.059 0.160 0.000 1.129 345 L HN 0.621 nan 8.230 nan 0.000 0.448 346 E N 2.245 122.585 120.200 0.233 0.000 2.263 346 E HA 0.149 4.500 4.350 0.001 0.000 0.268 346 E C -1.655 175.134 176.600 0.315 0.000 0.884 346 E CA -0.806 55.757 56.400 0.271 0.000 0.766 346 E CB 1.402 31.254 29.700 0.253 0.000 1.196 346 E HN 0.470 nan 8.360 nan 0.000 0.416 347 W N 6.684 128.093 121.300 0.182 0.000 2.303 347 W HA 0.269 4.929 4.660 0.000 0.000 0.318 347 W C -0.271 176.342 176.519 0.157 0.000 1.362 347 W CA -0.088 57.358 57.345 0.168 0.000 1.234 347 W CB 0.512 30.059 29.460 0.147 0.000 1.248 347 W HN 0.696 nan 8.180 nan 0.000 0.546 348 I N 4.426 124.628 120.570 -0.612 0.000 2.685 348 I HA 0.401 4.571 4.170 0.001 0.000 0.251 348 I C 1.439 176.882 176.117 -1.124 0.000 1.102 348 I CA 0.887 61.683 61.300 -0.840 0.000 1.442 348 I CB -0.371 37.239 38.000 -0.650 0.000 1.194 348 I HN 0.572 nan 8.210 nan 0.000 0.448 349 G N -0.704 107.328 108.800 -1.280 0.000 2.320 349 G HA2 0.512 4.472 3.960 0.001 0.000 0.296 349 G HA3 0.512 4.472 3.960 0.001 0.000 0.296 349 G C -1.392 173.448 174.900 -0.099 0.000 1.306 349 G CA -0.040 44.487 45.100 -0.955 0.000 0.836 349 G HN 0.389 nan 8.290 nan 0.000 0.517 350 G N -0.896 107.908 108.800 0.007 0.000 2.645 350 G HA2 0.680 4.640 3.960 0.001 0.000 0.292 350 G HA3 0.680 4.640 3.960 0.001 0.000 0.292 350 G C -1.781 172.988 174.900 -0.218 0.000 1.415 350 G CA -0.209 44.736 45.100 -0.259 0.000 0.785 350 G HN 0.984 nan 8.290 nan 0.000 0.483 351 N N -0.086 118.494 118.700 -0.200 0.000 2.277 351 N HA 0.294 5.035 4.740 0.001 0.000 0.286 351 N C -2.191 173.348 175.510 0.048 0.000 1.140 351 N CA -0.452 52.575 53.050 -0.038 0.000 0.799 351 N CB 3.055 41.573 38.487 0.053 0.000 1.596 351 N HN 0.397 nan 8.380 nan 0.000 0.473 352 D N 3.225 123.690 120.400 0.108 0.000 2.454 352 D HA 0.373 5.014 4.640 0.001 0.000 0.225 352 D C -1.909 174.458 176.300 0.112 0.000 1.081 352 D CA -2.033 52.094 54.000 0.212 0.000 0.864 352 D CB 1.783 42.728 40.800 0.242 0.000 1.040 352 D HN 0.336 nan 8.370 nan 0.000 0.517 353 P HA 0.019 nan 4.420 nan 0.000 0.230 353 P C 0.874 178.194 177.300 0.033 0.000 1.158 353 P CA 0.509 63.648 63.100 0.065 0.000 0.769 353 P CB 0.340 32.083 31.700 0.071 0.000 0.807 354 A N 0.745 123.587 122.820 0.036 0.000 2.014 354 A HA -0.133 4.188 4.320 0.001 0.000 0.218 354 A C 1.563 179.126 177.584 -0.036 0.000 1.163 354 A CA 1.727 53.769 52.037 0.007 0.000 0.652 354 A CB -0.929 18.081 19.000 0.017 0.000 0.808 354 A HN 0.337 nan 8.150 nan 0.000 0.449 355 N N -3.952 114.697 118.700 -0.085 0.000 2.118 355 N HA 0.283 5.024 4.740 0.001 0.000 0.226 355 N C 0.850 176.170 175.510 -0.318 0.000 1.305 355 N CA 0.928 53.839 53.050 -0.232 0.000 0.890 355 N CB -0.067 38.200 38.487 -0.367 0.000 1.118 355 N HN 0.610 nan 8.380 nan 0.000 0.511 356 G N -0.033 108.676 108.800 -0.151 0.000 2.184 356 G HA2 -0.304 3.656 3.960 0.001 0.000 0.264 356 G HA3 -0.304 3.656 3.960 0.001 0.000 0.264 356 G C -0.562 174.323 174.900 -0.025 0.000 0.975 356 G CA 0.356 45.411 45.100 -0.075 0.000 0.642 356 G HN 0.566 nan 8.290 nan 0.000 0.536 357 H N 1.009 120.095 119.070 0.027 0.000 2.929 357 H HA 0.522 5.078 4.556 0.001 0.000 0.317 357 H C 0.243 175.545 175.328 -0.044 0.000 1.031 357 H CA 0.630 56.677 56.048 -0.002 0.000 1.466 357 H CB 1.053 30.809 29.762 -0.009 0.000 1.482 357 H HN 0.179 nan 8.280 nan 0.000 0.561 358 S N 3.351 119.069 115.700 0.030 0.000 2.472 358 S HA 0.488 4.959 4.470 0.001 0.000 0.303 358 S C -0.121 174.223 174.600 -0.427 0.000 1.099 358 S CA -0.726 57.340 58.200 -0.224 0.000 1.077 358 S CB 1.182 64.236 63.200 -0.243 0.000 1.031 358 S HN 0.349 nan 8.310 nan 0.000 0.487 359 M N 3.112 122.426 119.600 -0.476 0.000 2.393 359 M HA 0.544 5.025 4.480 0.001 0.000 0.316 359 M C -1.606 174.450 176.300 -0.405 0.000 1.087 359 M CA -0.309 54.846 55.300 -0.242 0.000 0.937 359 M CB 1.154 33.847 32.600 0.154 0.000 1.668 359 M HN 0.525 nan 8.290 nan 0.000 0.438 360 Y N -0.310 120.080 120.300 0.150 0.000 2.462 360 Y HA 0.398 4.948 4.550 0.001 0.000 0.346 360 Y C 0.095 176.049 175.900 0.089 0.000 0.976 360 Y CA -1.355 56.727 58.100 -0.031 0.000 1.044 360 Y CB 1.186 39.656 38.460 0.016 0.000 1.230 360 Y HN 0.612 nan 8.280 nan 0.000 0.455 361 D N 3.608 124.083 120.400 0.126 0.000 2.455 361 D HA 0.029 4.669 4.640 0.001 0.000 0.241 361 D C -1.797 174.700 176.300 0.328 0.000 1.138 361 D CA -1.125 53.112 54.000 0.396 0.000 0.877 361 D CB 1.713 42.791 40.800 0.464 0.000 1.187 361 D HN 0.296 nan 8.370 nan 0.000 0.451 362 P HA -0.176 nan 4.420 nan 0.000 0.217 362 P C 0.878 178.217 177.300 0.064 0.000 1.151 362 P CA 1.607 64.798 63.100 0.152 0.000 0.849 362 P CB 0.207 31.981 31.700 0.123 0.000 0.787 363 K N -2.175 118.226 120.400 0.003 0.000 2.283 363 K HA -0.048 4.272 4.320 0.001 0.000 0.202 363 K C 1.226 177.558 176.600 -0.446 0.000 1.048 363 K CA 1.105 57.246 56.287 -0.242 0.000 0.948 363 K CB -0.318 31.948 32.500 -0.388 0.000 0.742 363 K HN 0.251 nan 8.250 nan 0.000 0.458 364 F N 0.995 120.957 119.950 0.020 0.000 2.720 364 F HA 0.132 4.659 4.527 0.001 0.000 0.301 364 F C 0.493 176.245 175.800 -0.080 0.000 1.103 364 F CA -0.479 57.503 58.000 -0.029 0.000 1.291 364 F CB 0.132 39.107 39.000 -0.041 0.000 1.086 364 F HN -0.181 nan 8.300 nan 0.000 0.592 365 Q N 0.484 120.345 119.800 0.102 0.000 2.304 365 Q HA 0.301 4.641 4.340 0.001 0.000 0.301 365 Q C 1.306 177.282 176.000 -0.039 0.000 1.063 365 Q CA 1.263 57.077 55.803 0.017 0.000 0.947 365 Q CB 0.342 29.135 28.738 0.092 0.000 1.201 365 Q HN 0.541 nan 8.270 nan 0.000 0.389 366 G N 2.464 111.204 108.800 -0.101 0.000 2.345 366 G HA2 -0.315 3.646 3.960 0.001 0.000 0.218 366 G HA3 -0.315 3.646 3.960 0.001 0.000 0.218 366 G C 0.631 175.473 174.900 -0.097 0.000 1.058 366 G CA 0.245 45.298 45.100 -0.078 0.000 0.632 366 G HN 0.686 nan 8.290 nan 0.000 0.508 367 R N -0.209 120.234 120.500 -0.095 0.000 2.565 367 R HA 0.677 5.018 4.340 0.001 0.000 0.347 367 R C -0.005 176.221 176.300 -0.123 0.000 1.010 367 R CA 0.310 56.359 56.100 -0.086 0.000 1.126 367 R CB 0.836 31.114 30.300 -0.036 0.000 1.331 367 R HN 0.712 nan 8.270 nan 0.000 0.552 368 V N 1.031 120.806 119.914 -0.232 0.000 2.656 368 V HA 0.552 4.673 4.120 0.001 0.000 0.307 368 V C -1.309 174.470 176.094 -0.525 0.000 1.051 368 V CA -0.281 61.834 62.300 -0.308 0.000 0.893 368 V CB 2.345 34.019 31.823 -0.249 0.000 0.999 368 V HN 0.320 nan 8.190 nan 0.000 0.426 369 T N 7.698 122.077 114.554 -0.290 0.000 2.879 369 T HA 0.607 4.957 4.350 0.001 0.000 0.290 369 T C -0.698 174.035 174.700 0.055 0.000 0.993 369 T CA -0.130 61.889 62.100 -0.135 0.000 0.975 369 T CB 1.164 69.981 68.868 -0.086 0.000 0.981 369 T HN 0.509 nan 8.240 nan 0.000 0.439 370 I N 3.643 124.406 120.570 0.321 0.000 2.406 370 I HA 0.545 4.715 4.170 0.001 0.000 0.290 370 I C 0.416 176.680 176.117 0.244 0.000 0.999 370 I CA -0.577 60.883 61.300 0.267 0.000 1.124 370 I CB 1.944 40.140 38.000 0.326 0.000 1.289 370 I HN 0.726 nan 8.210 nan 0.000 0.441 371 T N 2.347 117.055 114.554 0.256 0.000 2.865 371 T HA 0.918 5.269 4.350 0.001 0.000 0.294 371 T C -0.732 174.174 174.700 0.343 0.000 1.119 371 T CA -0.924 61.318 62.100 0.237 0.000 1.007 371 T CB 2.293 71.250 68.868 0.149 0.000 1.225 371 T HN 0.654 nan 8.240 nan 0.000 0.515 372 A N 0.368 123.350 122.820 0.271 0.000 2.498 372 A HA 0.758 5.079 4.320 0.001 0.000 0.298 372 A C -1.597 176.135 177.584 0.248 0.000 1.075 372 A CA -0.670 51.524 52.037 0.261 0.000 0.714 372 A CB 1.878 20.965 19.000 0.147 0.000 1.299 372 A HN 0.849 nan 8.150 nan 0.000 0.407 373 D N 1.315 121.865 120.400 0.250 0.000 2.389 373 D HA 0.294 4.934 4.640 0.001 0.000 0.256 373 D C 1.240 177.594 176.300 0.090 0.000 1.239 373 D CA 0.387 54.502 54.000 0.192 0.000 0.925 373 D CB 1.179 42.161 40.800 0.305 0.000 1.145 373 D HN 0.519 nan 8.370 nan 0.000 0.542 374 T N -0.209 114.376 114.554 0.052 0.000 2.881 374 T HA -0.180 4.171 4.350 0.001 0.000 0.270 374 T C 1.789 176.487 174.700 -0.005 0.000 1.068 374 T CA 1.450 63.557 62.100 0.011 0.000 1.131 374 T CB -0.200 68.673 68.868 0.008 0.000 0.871 374 T HN 0.270 nan 8.240 nan 0.000 0.479 375 S N 1.915 117.622 115.700 0.012 0.000 2.453 375 S HA -0.069 4.401 4.470 0.001 0.000 0.231 375 S C 1.977 176.575 174.600 -0.003 0.000 1.005 375 S CA 1.039 59.240 58.200 0.003 0.000 0.949 375 S CB -0.957 62.249 63.200 0.012 0.000 0.774 375 S HN 0.789 nan 8.310 nan 0.000 0.510 376 T N -2.770 111.790 114.554 0.009 0.000 3.085 376 T HA 0.375 4.726 4.350 0.001 0.000 0.264 376 T C 0.464 175.133 174.700 -0.050 0.000 1.019 376 T CA 0.253 62.352 62.100 -0.002 0.000 0.910 376 T CB -0.317 68.578 68.868 0.045 0.000 1.059 376 T HN 0.223 nan 8.240 nan 0.000 0.542 377 S N 0.992 116.647 115.700 -0.076 0.000 3.581 377 S HA -0.137 4.334 4.470 0.001 0.000 0.354 377 S C 0.154 174.654 174.600 -0.167 0.000 1.059 377 S CA 0.925 59.034 58.200 -0.153 0.000 1.060 377 S CB -2.039 61.030 63.200 -0.218 0.000 0.908 377 S HN 0.843 nan 8.310 nan 0.000 0.475 378 T N 1.129 115.602 114.554 -0.135 0.000 2.841 378 T HA 0.652 5.003 4.350 0.001 0.000 0.283 378 T C 0.157 174.664 174.700 -0.321 0.000 1.000 378 T CA -0.413 61.519 62.100 -0.279 0.000 0.977 378 T CB 1.905 70.546 68.868 -0.378 0.000 0.979 378 T HN 0.494 nan 8.240 nan 0.000 0.446 379 V N 0.347 120.049 119.914 -0.354 0.000 2.715 379 V HA 0.930 5.050 4.120 0.001 0.000 0.310 379 V C -1.404 174.592 176.094 -0.164 0.000 1.054 379 V CA -1.064 61.183 62.300 -0.088 0.000 0.928 379 V CB 1.234 33.110 31.823 0.089 0.000 1.007 379 V HN 0.731 nan 8.190 nan 0.000 0.437 380 F N 2.837 122.964 119.950 0.296 0.000 2.577 380 F HA 0.766 5.294 4.527 0.001 0.000 0.318 380 F C -0.084 175.656 175.800 -0.100 0.000 1.065 380 F CA -0.878 57.203 58.000 0.134 0.000 0.929 380 F CB 2.360 41.371 39.000 0.017 0.000 1.237 380 F HN 0.632 nan 8.300 nan 0.000 0.468 381 M N 2.650 122.028 119.600 -0.371 0.000 2.197 381 M HA 0.393 4.873 4.480 0.001 0.000 0.301 381 M C -1.580 174.462 176.300 -0.430 0.000 0.987 381 M CA -0.280 54.614 55.300 -0.678 0.000 0.921 381 M CB 1.819 33.462 32.600 -1.596 0.000 1.569 381 M HN 0.861 nan 8.290 nan 0.000 0.431 382 E N 4.595 124.634 120.200 -0.268 0.000 2.171 382 E HA 0.547 4.897 4.350 0.001 0.000 0.271 382 E C -2.173 174.291 176.600 -0.226 0.000 0.916 382 E CA -0.773 55.495 56.400 -0.220 0.000 0.774 382 E CB 1.882 31.493 29.700 -0.149 0.000 1.128 382 E HN 0.701 nan 8.360 nan 0.000 0.403 383 L N 3.996 125.088 121.223 -0.220 0.000 2.385 383 L HA 0.501 4.842 4.340 0.001 0.000 0.273 383 L C -0.860 175.942 176.870 -0.113 0.000 0.990 383 L CA -0.215 54.525 54.840 -0.166 0.000 0.821 383 L CB 1.799 43.742 42.059 -0.193 0.000 1.279 383 L HN 0.692 nan 8.230 nan 0.000 0.412 384 S N 1.425 117.077 115.700 -0.079 0.000 2.759 384 S HA 0.699 5.170 4.470 0.001 0.000 0.310 384 S C 0.126 174.706 174.600 -0.034 0.000 1.123 384 S CA -0.072 58.092 58.200 -0.059 0.000 0.959 384 S CB 1.407 64.570 63.200 -0.063 0.000 1.172 384 S HN 0.772 nan 8.310 nan 0.000 0.539 385 S N -0.027 115.655 115.700 -0.029 0.000 3.549 385 S HA -0.128 4.342 4.470 0.001 0.000 0.366 385 S C 0.224 174.820 174.600 -0.006 0.000 1.012 385 S CA 0.301 58.490 58.200 -0.019 0.000 1.141 385 S CB -2.088 61.100 63.200 -0.020 0.000 0.910 385 S HN 0.616 nan 8.310 nan 0.000 0.471 386 L N 1.161 122.380 121.223 -0.006 0.000 2.559 386 L HA 0.152 4.492 4.340 0.001 0.000 0.282 386 L C 1.075 177.957 176.870 0.019 0.000 1.232 386 L CA 0.660 55.508 54.840 0.012 0.000 0.885 386 L CB 0.128 42.190 42.059 0.005 0.000 1.131 386 L HN 0.521 nan 8.230 nan 0.000 0.498 387 R N 0.759 121.282 120.500 0.038 0.000 2.869 387 R HA 0.494 4.835 4.340 0.001 0.000 0.263 387 R C 0.484 176.816 176.300 0.054 0.000 1.066 387 R CA -0.862 55.257 56.100 0.033 0.000 0.960 387 R CB 1.041 31.355 30.300 0.023 0.000 1.221 387 R HN 0.331 nan 8.270 nan 0.000 0.474 388 S N 0.607 116.332 115.700 0.041 0.000 2.372 388 S HA -0.204 4.266 4.470 0.001 0.000 0.227 388 S C 1.237 175.882 174.600 0.075 0.000 1.044 388 S CA 2.154 60.385 58.200 0.052 0.000 1.050 388 S CB -0.371 62.845 63.200 0.026 0.000 0.901 388 S HN 0.656 nan 8.310 nan 0.000 0.447 389 E N 1.165 121.406 120.200 0.068 0.000 2.331 389 E HA -0.105 4.245 4.350 0.001 0.000 0.199 389 E C 1.242 177.922 176.600 0.133 0.000 1.008 389 E CA 0.815 57.266 56.400 0.084 0.000 0.843 389 E CB -0.226 29.512 29.700 0.064 0.000 0.761 389 E HN 0.427 nan 8.360 nan 0.000 0.507 390 D N -0.242 120.250 120.400 0.154 0.000 2.347 390 D HA -0.027 4.614 4.640 0.001 0.000 0.213 390 D C -0.012 176.445 176.300 0.262 0.000 0.985 390 D CA 0.468 54.611 54.000 0.238 0.000 0.879 390 D CB -0.059 40.863 40.800 0.202 0.000 0.919 390 D HN 0.034 nan 8.370 nan 0.000 0.526 391 T N 1.463 116.128 114.554 0.186 0.000 2.817 391 T HA 0.433 4.784 4.350 0.001 0.000 0.295 391 T C 0.211 175.005 174.700 0.158 0.000 0.958 391 T CA 0.083 62.295 62.100 0.188 0.000 1.157 391 T CB 0.718 69.685 68.868 0.164 0.000 0.898 391 T HN 0.161 nan 8.240 nan 0.000 0.536 392 A N 3.286 126.208 122.820 0.170 0.000 2.490 392 A HA 0.588 4.909 4.320 0.001 0.000 0.292 392 A C -1.288 176.283 177.584 -0.023 0.000 1.047 392 A CA -0.774 51.264 52.037 0.002 0.000 0.632 392 A CB 0.707 19.579 19.000 -0.213 0.000 1.323 392 A HN 0.544 nan 8.150 nan 0.000 0.448 393 V N 0.964 120.784 119.914 -0.156 0.000 2.439 393 V HA 0.494 4.615 4.120 0.001 0.000 0.282 393 V C -1.193 174.666 176.094 -0.393 0.000 1.039 393 V CA -0.055 62.131 62.300 -0.189 0.000 0.913 393 V CB 0.800 32.469 31.823 -0.257 0.000 0.983 393 V HN 0.649 nan 8.190 nan 0.000 0.460 394 Y N 4.284 124.502 120.300 -0.136 0.000 2.331 394 Y HA 0.601 5.151 4.550 0.001 0.000 0.338 394 Y C -0.343 175.600 175.900 0.072 0.000 0.992 394 Y CA -0.649 57.488 58.100 0.060 0.000 1.121 394 Y CB 1.278 39.822 38.460 0.139 0.000 1.184 394 Y HN 0.525 nan 8.280 nan 0.000 0.469 395 Y N 1.289 121.861 120.300 0.454 0.000 2.409 395 Y HA 0.478 5.029 4.550 0.001 0.000 0.339 395 Y C -0.011 175.924 175.900 0.059 0.000 1.033 395 Y CA -0.977 57.321 58.100 0.331 0.000 1.094 395 Y CB 1.477 40.214 38.460 0.463 0.000 1.210 395 Y HN 0.612 nan 8.280 nan 0.000 0.456 396 c N 3.026 121.550 118.600 -0.127 0.000 2.388 396 c HA 0.922 5.492 4.570 0.001 0.000 0.362 396 c C -0.151 173.702 174.090 -0.395 0.000 1.266 396 c CA -0.197 55.675 56.329 -0.762 0.000 2.028 396 c CB -1.205 40.891 42.510 -0.691 0.000 2.440 396 c HN 0.864 nan 8.230 nan 0.000 0.547 397 A N 5.756 128.267 122.820 -0.515 0.000 2.520 397 A HA 0.758 5.078 4.320 0.001 0.000 0.298 397 A C -0.905 176.453 177.584 -0.378 0.000 1.051 397 A CA -0.623 51.028 52.037 -0.644 0.000 0.690 397 A CB 1.009 19.217 19.000 -1.321 0.000 1.281 397 A HN 0.943 nan 8.150 nan 0.000 0.402 398 R N 1.262 121.567 120.500 -0.326 0.000 2.312 398 R HA 0.420 4.761 4.340 0.001 0.000 0.311 398 R C -1.422 174.818 176.300 -0.100 0.000 1.004 398 R CA -0.396 55.594 56.100 -0.183 0.000 0.902 398 R CB 0.890 30.977 30.300 -0.354 0.000 1.073 398 R HN 0.738 nan 8.270 nan 0.000 0.457 399 D N 1.985 122.442 120.400 0.095 0.000 2.329 399 D HA 0.055 4.695 4.640 0.001 0.000 0.232 399 D C 0.526 176.939 176.300 0.189 0.000 1.088 399 D CA -0.284 53.798 54.000 0.135 0.000 0.835 399 D CB 1.732 42.684 40.800 0.254 0.000 1.078 399 D HN 0.534 nan 8.370 nan 0.000 0.495 400 S N 2.244 118.032 115.700 0.146 0.000 2.548 400 S HA 0.337 4.807 4.470 0.001 0.000 0.215 400 S C 1.446 176.053 174.600 0.013 0.000 0.976 400 S CA 0.662 58.957 58.200 0.157 0.000 0.908 400 S CB 0.370 63.678 63.200 0.179 0.000 0.781 400 S HN 0.785 nan 8.310 nan 0.000 0.519 401 G N 0.597 109.427 108.800 0.051 0.000 2.799 401 G HA2 -0.217 3.743 3.960 0.001 0.000 0.200 401 G HA3 -0.217 3.743 3.960 0.001 0.000 0.200 401 G C 0.617 175.437 174.900 -0.133 0.000 1.206 401 G CA 0.064 45.133 45.100 -0.052 0.000 0.827 401 G HN 0.480 nan 8.290 nan 0.000 0.511 402 Y N 1.958 122.281 120.300 0.038 0.000 2.497 402 Y HA 0.651 5.202 4.550 0.001 0.000 0.265 402 Y C 1.376 177.278 175.900 0.003 0.000 1.111 402 Y CA 0.724 58.831 58.100 0.013 0.000 1.288 402 Y CB 0.883 39.348 38.460 0.008 0.000 1.082 402 Y HN 0.707 nan 8.280 nan 0.000 0.536 403 A N -0.320 122.591 122.820 0.151 0.000 2.612 403 A HA 0.557 4.878 4.320 0.001 0.000 0.293 403 A C -1.138 176.469 177.584 0.038 0.000 1.075 403 A CA -0.813 51.277 52.037 0.087 0.000 0.680 403 A CB 0.861 19.912 19.000 0.085 0.000 1.279 403 A HN -0.045 nan 8.150 nan 0.000 0.411 404 M N 3.044 122.660 119.600 0.026 0.000 2.725 404 M HA 0.132 4.613 4.480 0.001 0.000 0.322 404 M C 0.421 176.731 176.300 0.016 0.000 1.393 404 M CA -0.216 55.029 55.300 -0.092 0.000 1.452 404 M CB -0.245 32.254 32.600 -0.169 0.000 1.242 404 M HN 0.869 nan 8.290 nan 0.000 0.487 405 D N 1.242 121.624 120.400 -0.031 0.000 2.224 405 D HA -0.135 4.506 4.640 0.001 0.000 0.205 405 D C -0.268 175.852 176.300 -0.301 0.000 0.965 405 D CA 1.222 55.160 54.000 -0.103 0.000 0.852 405 D CB -0.035 40.722 40.800 -0.073 0.000 0.947 405 D HN 0.366 nan 8.370 nan 0.000 0.494 406 Y N -1.677 118.579 120.300 -0.074 0.000 2.477 406 Y HA 0.458 5.008 4.550 0.001 0.000 0.347 406 Y C -0.985 174.889 175.900 -0.043 0.000 0.981 406 Y CA -1.179 56.912 58.100 -0.016 0.000 1.033 406 Y CB 1.659 40.011 38.460 -0.180 0.000 1.245 406 Y HN -0.231 nan 8.280 nan 0.000 0.455 407 W N 0.841 122.172 121.300 0.051 0.000 2.936 407 W HA 0.689 5.350 4.660 0.001 0.000 0.338 407 W C 0.232 176.789 176.519 0.064 0.000 1.121 407 W CA -1.178 56.176 57.345 0.015 0.000 1.209 407 W CB 1.606 31.023 29.460 -0.071 0.000 1.420 407 W HN 0.690 nan 8.180 nan 0.000 0.516 408 G N 0.784 109.770 108.800 0.311 0.000 2.580 408 G HA2 0.180 4.141 3.960 0.001 0.000 0.278 408 G HA3 0.180 4.141 3.960 0.001 0.000 0.278 408 G C 0.253 175.373 174.900 0.366 0.000 1.212 408 G CA -0.315 44.935 45.100 0.249 0.000 0.939 408 G HN 0.421 nan 8.290 nan 0.000 0.513 409 Q N -0.363 119.602 119.800 0.274 0.000 2.444 409 Q HA 0.196 4.536 4.340 0.001 0.000 0.206 409 Q C 1.214 177.393 176.000 0.298 0.000 0.948 409 Q CA 0.760 56.735 55.803 0.286 0.000 0.946 409 Q CB 0.051 28.890 28.738 0.168 0.000 1.027 409 Q HN 1.152 nan 8.270 nan 0.000 0.513 410 G N 0.552 109.490 108.800 0.229 0.000 2.777 410 G HA2 -0.159 3.801 3.960 0.001 0.000 0.686 410 G HA3 -0.159 3.801 3.960 0.001 0.000 0.686 410 G C -0.648 174.237 174.900 -0.025 0.000 1.177 410 G CA -0.369 44.646 45.100 -0.142 0.000 0.775 410 G HN 0.078 nan 8.290 nan 0.000 0.613 411 T N 1.924 116.489 114.554 0.019 0.000 2.824 411 T HA 0.557 4.907 4.350 0.001 0.000 0.282 411 T C -0.010 174.749 174.700 0.100 0.000 0.993 411 T CA -0.515 61.635 62.100 0.083 0.000 0.967 411 T CB 1.849 70.798 68.868 0.135 0.000 0.960 411 T HN 1.175 nan 8.240 nan 0.000 0.441 412 L N 4.615 125.881 121.223 0.072 0.000 2.290 412 L HA 0.612 4.952 4.340 0.001 0.000 0.284 412 L C -0.858 176.083 176.870 0.118 0.000 1.078 412 L CA -0.151 54.746 54.840 0.095 0.000 0.815 412 L CB 0.580 42.669 42.059 0.051 0.000 1.162 412 L HN 0.453 nan 8.230 nan 0.000 0.435 413 V N 4.697 124.728 119.914 0.196 0.000 2.384 413 V HA 0.461 4.581 4.120 0.001 0.000 0.287 413 V C 0.082 176.275 176.094 0.164 0.000 1.020 413 V CA -0.429 61.952 62.300 0.135 0.000 0.850 413 V CB 1.588 33.449 31.823 0.062 0.000 0.987 413 V HN 0.866 nan 8.190 nan 0.000 0.436 414 T N 4.805 119.438 114.554 0.132 0.000 2.771 414 T HA 0.533 4.883 4.350 0.001 0.000 0.281 414 T C -0.353 174.448 174.700 0.168 0.000 0.982 414 T CA -0.320 61.884 62.100 0.172 0.000 0.978 414 T CB 1.497 70.477 68.868 0.187 0.000 0.930 414 T HN 0.317 nan 8.240 nan 0.000 0.447 415 V N 3.402 123.414 119.914 0.163 0.000 2.357 415 V HA 0.768 4.889 4.120 0.001 0.000 0.284 415 V C -0.057 176.105 176.094 0.114 0.000 1.018 415 V CA -0.358 62.013 62.300 0.117 0.000 0.841 415 V CB 1.366 33.242 31.823 0.088 0.000 0.991 415 V HN 0.929 nan 8.190 nan 0.000 0.437 416 S N 2.769 118.519 115.700 0.082 0.000 2.552 416 S HA 0.400 4.871 4.470 0.001 0.000 0.272 416 S C 0.566 175.104 174.600 -0.103 0.000 1.150 416 S CA 0.162 58.353 58.200 -0.014 0.000 0.849 416 S CB 2.165 65.363 63.200 -0.004 0.000 1.113 416 S HN 0.889 nan 8.310 nan 0.000 0.458 417 S N 1.940 117.543 115.700 -0.162 0.000 2.556 417 S HA 0.497 4.967 4.470 0.001 0.000 0.216 417 S C 0.864 175.318 174.600 -0.243 0.000 0.970 417 S CA 0.242 58.352 58.200 -0.150 0.000 0.912 417 S CB -0.120 63.019 63.200 -0.103 0.000 0.790 417 S HN 1.179 nan 8.310 nan 0.000 0.504 418 A N 1.697 124.240 122.820 -0.462 0.000 2.466 418 A HA 0.589 4.909 4.320 0.001 0.000 0.238 418 A C 0.448 177.742 177.584 -0.484 0.000 1.074 418 A CA -0.212 51.467 52.037 -0.597 0.000 0.774 418 A CB 0.149 18.511 19.000 -1.063 0.000 1.015 418 A HN 0.395 nan 8.150 nan 0.000 0.498 419 S N -0.162 115.408 115.700 -0.217 0.000 2.651 419 S HA 0.473 4.943 4.470 0.001 0.000 0.291 419 S C 0.269 174.969 174.600 0.165 0.000 1.141 419 S CA -0.481 57.711 58.200 -0.014 0.000 1.027 419 S CB 1.228 64.433 63.200 0.008 0.000 1.043 419 S HN 0.772 nan 8.310 nan 0.000 0.530 420 T N 3.114 117.826 114.554 0.263 0.000 2.908 420 T HA 0.148 4.498 4.350 0.001 0.000 0.301 420 T C -0.003 174.855 174.700 0.263 0.000 1.019 420 T CA 0.588 62.894 62.100 0.342 0.000 1.152 420 T CB -0.175 68.834 68.868 0.234 0.000 0.966 420 T HN 0.450 nan 8.240 nan 0.000 0.540 421 K N 1.822 122.413 120.400 0.318 0.000 2.550 421 K HA 0.506 4.826 4.320 0.001 0.000 0.252 421 K C -0.038 176.664 176.600 0.171 0.000 0.943 421 K CA -0.703 55.710 56.287 0.210 0.000 0.806 421 K CB 1.562 34.158 32.500 0.160 0.000 1.289 421 K HN 0.731 nan 8.250 nan 0.000 0.435 422 G N 3.533 112.409 108.800 0.127 0.000 2.539 422 G HA2 0.380 4.340 3.960 0.001 0.000 0.258 422 G HA3 0.380 4.340 3.960 0.001 0.000 0.258 422 G C -2.432 172.451 174.900 -0.029 0.000 1.202 422 G CA -0.994 44.131 45.100 0.043 0.000 0.851 422 G HN 0.431 nan 8.290 nan 0.000 0.556 423 P HA 0.260 nan 4.420 nan 0.000 0.279 423 P C -0.437 176.787 177.300 -0.126 0.000 1.252 423 P CA -0.393 62.672 63.100 -0.057 0.000 0.811 423 P CB 1.550 33.174 31.700 -0.126 0.000 1.035 424 S N 0.197 115.789 115.700 -0.179 0.000 2.508 424 S HA 0.384 4.854 4.470 0.001 0.000 0.284 424 S C -0.094 174.128 174.600 -0.629 0.000 1.192 424 S CA -0.568 57.373 58.200 -0.433 0.000 1.070 424 S CB 0.704 63.613 63.200 -0.486 0.000 1.004 424 S HN 0.214 nan 8.310 nan 0.000 0.493 425 V N 4.350 123.859 119.914 -0.675 0.000 2.378 425 V HA 0.504 4.624 4.120 0.001 0.000 0.288 425 V C -0.984 174.800 176.094 -0.516 0.000 1.016 425 V CA -0.514 61.505 62.300 -0.469 0.000 0.840 425 V CB 0.369 32.041 31.823 -0.252 0.000 0.994 425 V HN 0.783 nan 8.190 nan 0.000 0.431 426 F N 6.006 125.976 119.950 0.033 0.000 2.522 426 F HA 0.628 5.156 4.527 0.001 0.000 0.324 426 F C -2.071 173.765 175.800 0.059 0.000 1.077 426 F CA -2.678 55.347 58.000 0.042 0.000 0.944 426 F CB 2.335 41.361 39.000 0.044 0.000 1.175 426 F HN 0.290 nan 8.300 nan 0.000 0.468 427 P HA 0.217 nan 4.420 nan 0.000 0.274 427 P C -1.085 176.330 177.300 0.191 0.000 1.231 427 P CA -0.162 63.059 63.100 0.202 0.000 0.790 427 P CB 1.517 33.316 31.700 0.166 0.000 0.951 428 L N 1.962 123.297 121.223 0.188 0.000 2.353 428 L HA 0.652 4.993 4.340 0.001 0.000 0.270 428 L C 0.043 176.985 176.870 0.121 0.000 1.003 428 L CA -0.470 54.459 54.840 0.148 0.000 0.862 428 L CB 1.326 43.483 42.059 0.163 0.000 1.221 428 L HN 0.434 nan 8.230 nan 0.000 0.430 429 A N 4.696 127.569 122.820 0.089 0.000 2.475 429 A HA 0.923 5.243 4.320 0.001 0.000 0.301 429 A C -2.617 174.993 177.584 0.043 0.000 1.059 429 A CA -1.245 50.831 52.037 0.066 0.000 0.710 429 A CB 1.388 20.434 19.000 0.077 0.000 1.288 429 A HN 0.416 nan 8.150 nan 0.000 0.408 430 P HA 0.078 nan 4.420 nan 0.000 0.269 430 P C 1.154 178.467 177.300 0.021 0.000 1.209 430 P CA -0.223 62.889 63.100 0.019 0.000 0.776 430 P CB 0.642 32.348 31.700 0.010 0.000 0.876 431 C N 2.238 121.548 119.300 0.016 0.000 2.385 431 C HA -0.118 4.343 4.460 0.001 0.000 0.275 431 C C 1.266 176.266 174.990 0.016 0.000 1.199 431 C CA 1.873 60.899 59.018 0.015 0.000 1.782 431 C CB -1.278 26.468 27.740 0.009 0.000 2.068 431 C HN 0.811 nan 8.230 nan 0.000 0.471 432 S N -1.762 113.947 115.700 0.015 0.000 2.536 432 S HA 0.450 4.921 4.470 0.001 0.000 0.287 432 S C 0.097 174.707 174.600 0.016 0.000 1.101 432 S CA -0.681 57.528 58.200 0.016 0.000 0.950 432 S CB 1.233 64.440 63.200 0.012 0.000 1.056 432 S HN 0.525 nan 8.310 nan 0.000 0.481 433 R N 1.754 122.267 120.500 0.020 0.000 2.193 433 R HA -0.114 4.227 4.340 0.001 0.000 0.229 433 R C 1.968 178.277 176.300 0.015 0.000 1.110 433 R CA 1.592 57.705 56.100 0.022 0.000 0.988 433 R CB -0.766 29.551 30.300 0.029 0.000 0.871 433 R HN 0.910 nan 8.270 nan 0.000 0.458 434 S N -0.002 115.706 115.700 0.013 0.000 2.152 434 S HA -0.334 4.136 4.470 0.001 0.000 0.487 434 S C 0.788 175.392 174.600 0.007 0.000 0.954 434 S CA 1.641 59.847 58.200 0.010 0.000 2.950 434 S CB -1.454 61.750 63.200 0.008 0.000 2.100 434 S HN 0.611 nan 8.310 nan 0.000 0.508 435 T N 0.301 114.857 114.554 0.004 0.000 0.543 435 T HA -0.131 4.220 4.350 0.001 0.000 0.774 435 T C 0.476 175.177 174.700 0.001 0.000 0.992 435 T CA 1.181 63.282 62.100 0.000 0.000 4.076 435 T CB -1.074 67.792 68.868 -0.004 0.000 2.302 435 T HN 1.877 nan 8.240 nan 0.000 0.398 436 S N 2.594 118.294 115.700 -0.000 0.000 2.539 436 S HA 0.288 4.759 4.470 0.001 0.000 0.221 436 S C 0.254 174.853 174.600 -0.001 0.000 0.987 436 S CA -0.486 57.714 58.200 0.000 0.000 0.929 436 S CB 0.466 63.666 63.200 0.001 0.000 0.832 436 S HN 0.730 nan 8.310 nan 0.000 0.492 437 E N 2.387 122.584 120.200 -0.004 0.000 2.343 437 E HA 0.239 4.589 4.350 0.001 0.000 0.269 437 E C 0.628 177.223 176.600 -0.008 0.000 1.047 437 E CA 0.125 56.522 56.400 -0.006 0.000 0.874 437 E CB 1.412 31.107 29.700 -0.009 0.000 1.033 437 E HN 0.411 nan 8.360 nan 0.000 0.409 438 S N 0.487 116.182 115.700 -0.009 0.000 2.607 438 S HA 0.020 4.490 4.470 0.001 0.000 0.224 438 S C 0.665 175.255 174.600 -0.017 0.000 0.969 438 S CA 0.047 58.241 58.200 -0.009 0.000 0.927 438 S CB 0.161 63.357 63.200 -0.007 0.000 0.772 438 S HN 0.310 nan 8.310 nan 0.000 0.533 439 T N 1.671 116.211 114.554 -0.024 0.000 2.876 439 T HA 0.778 5.128 4.350 0.001 0.000 0.289 439 T C -0.787 173.885 174.700 -0.047 0.000 1.014 439 T CA -0.331 61.745 62.100 -0.040 0.000 0.986 439 T CB 1.793 70.638 68.868 -0.039 0.000 1.021 439 T HN 0.432 nan 8.240 nan 0.000 0.458 440 A N 1.579 124.354 122.820 -0.075 0.000 2.435 440 A HA 0.932 5.253 4.320 0.001 0.000 0.304 440 A C -0.752 176.758 177.584 -0.124 0.000 1.064 440 A CA -0.839 51.150 52.037 -0.081 0.000 0.727 440 A CB 1.400 20.355 19.000 -0.074 0.000 1.284 440 A HN 1.045 nan 8.150 nan 0.000 0.415 441 A N 0.952 123.714 122.820 -0.097 0.000 2.312 441 A HA 0.800 5.120 4.320 0.001 0.000 0.326 441 A C -1.021 176.493 177.584 -0.117 0.000 1.172 441 A CA -0.240 51.729 52.037 -0.114 0.000 0.821 441 A CB 0.455 19.428 19.000 -0.045 0.000 1.166 441 A HN 0.832 nan 8.150 nan 0.000 0.493 442 L N 0.570 121.685 121.223 -0.181 0.000 2.359 442 L HA 0.955 5.295 4.340 0.001 0.000 0.256 442 L C 0.555 177.383 176.870 -0.070 0.000 1.026 442 L CA 0.190 54.959 54.840 -0.119 0.000 0.828 442 L CB 1.981 43.916 42.059 -0.208 0.000 1.406 442 L HN 1.165 nan 8.230 nan 0.000 0.413 443 G N -0.957 107.946 108.800 0.172 0.000 2.488 443 G HA2 0.561 4.522 3.960 0.001 0.000 0.301 443 G HA3 0.561 4.522 3.960 0.001 0.000 0.301 443 G C -2.192 173.000 174.900 0.488 0.000 1.339 443 G CA -0.398 44.938 45.100 0.395 0.000 0.803 443 G HN 0.617 nan 8.290 nan 0.000 0.482 444 c N -0.473 118.388 118.600 0.434 0.000 2.609 444 c HA 0.682 5.252 4.570 0.001 0.000 0.313 444 c C -0.566 173.647 174.090 0.205 0.000 1.175 444 c CA -0.606 55.865 56.329 0.237 0.000 1.434 444 c CB 0.859 43.397 42.510 0.046 0.000 2.005 444 c HN 0.851 nan 8.230 nan 0.000 0.471 445 L N 4.435 125.772 121.223 0.191 0.000 2.257 445 L HA 0.698 5.038 4.340 0.001 0.000 0.290 445 L C -0.603 176.341 176.870 0.123 0.000 1.044 445 L CA 0.237 55.197 54.840 0.199 0.000 0.810 445 L CB 1.057 43.278 42.059 0.270 0.000 1.193 445 L HN 0.501 nan 8.230 nan 0.000 0.425 446 V N 6.028 126.010 119.914 0.114 0.000 2.277 446 V HA 0.403 4.524 4.120 0.001 0.000 0.269 446 V C 0.136 176.346 176.094 0.193 0.000 1.036 446 V CA -0.573 61.758 62.300 0.052 0.000 0.821 446 V CB 0.493 32.313 31.823 -0.005 0.000 1.052 446 V HN 0.769 nan 8.190 nan 0.000 0.462 447 K N 2.841 123.323 120.400 0.136 0.000 2.203 447 K HA 0.447 4.768 4.320 0.001 0.000 0.251 447 K C -0.661 176.047 176.600 0.180 0.000 0.944 447 K CA -0.518 55.889 56.287 0.199 0.000 0.829 447 K CB 1.053 33.701 32.500 0.246 0.000 1.125 447 K HN 0.576 nan 8.250 nan 0.000 0.430 448 D N 2.043 122.526 120.400 0.139 0.000 2.848 448 D HA -0.205 4.436 4.640 0.001 0.000 0.245 448 D C -1.261 175.109 176.300 0.115 0.000 1.122 448 D CA 1.211 55.259 54.000 0.080 0.000 0.769 448 D CB -1.449 39.402 40.800 0.085 0.000 1.025 448 D HN 0.500 nan 8.370 nan 0.000 0.423 449 Y N -1.495 118.832 120.300 0.045 0.000 2.598 449 Y HA 0.831 5.382 4.550 0.001 0.000 0.340 449 Y C -0.932 175.098 175.900 0.216 0.000 1.038 449 Y CA -1.825 56.253 58.100 -0.035 0.000 1.100 449 Y CB 1.552 39.787 38.460 -0.375 0.000 1.281 449 Y HN -0.027 nan 8.280 nan 0.000 0.488 450 F N 2.900 122.956 119.950 0.177 0.000 2.654 450 F HA 0.634 5.162 4.527 0.001 0.000 0.314 450 F C -3.107 172.922 175.800 0.381 0.000 1.116 450 F CA -1.916 56.247 58.000 0.272 0.000 1.017 450 F CB 2.328 41.435 39.000 0.177 0.000 1.285 450 F HN 0.474 nan 8.300 nan 0.000 0.448 451 P HA 0.299 nan 4.420 nan 0.000 0.314 451 P C -1.061 176.119 177.300 -0.199 0.000 1.306 451 P CA -0.292 62.228 63.100 -0.966 0.000 0.782 451 P CB 1.413 32.469 31.700 -1.073 0.000 1.337 452 E N 0.089 120.026 120.200 -0.439 0.000 2.392 452 E HA 0.261 4.611 4.350 0.001 0.000 0.259 452 E C -1.721 174.815 176.600 -0.106 0.000 1.108 452 E CA -1.135 55.135 56.400 -0.217 0.000 0.916 452 E CB 0.008 29.437 29.700 -0.453 0.000 0.989 452 E HN 0.454 nan 8.360 nan 0.000 0.432 453 P HA 0.307 nan 4.420 nan 0.000 0.291 453 P C -1.239 176.072 177.300 0.018 0.000 1.304 453 P CA -0.592 62.514 63.100 0.011 0.000 0.929 453 P CB 1.412 33.092 31.700 -0.033 0.000 1.317 454 V N -3.131 116.724 119.914 -0.098 0.000 2.919 454 V HA 0.897 5.018 4.120 0.001 0.000 0.316 454 V C -0.235 175.790 176.094 -0.115 0.000 1.077 454 V CA -0.671 61.519 62.300 -0.183 0.000 0.977 454 V CB 1.184 32.716 31.823 -0.485 0.000 1.039 454 V HN 0.827 nan 8.190 nan 0.000 0.441 455 T N -0.037 114.455 114.554 -0.104 0.000 2.863 455 T HA 0.836 5.187 4.350 0.001 0.000 0.285 455 T C -0.754 173.889 174.700 -0.095 0.000 1.009 455 T CA -0.697 61.359 62.100 -0.074 0.000 0.989 455 T CB 1.576 70.409 68.868 -0.059 0.000 1.004 455 T HN 0.986 nan 8.240 nan 0.000 0.455 456 V N 2.612 122.481 119.914 -0.076 0.000 2.656 456 V HA 0.809 4.930 4.120 0.001 0.000 0.307 456 V C 0.029 176.062 176.094 -0.101 0.000 1.051 456 V CA -0.783 61.442 62.300 -0.126 0.000 0.893 456 V CB 1.764 33.524 31.823 -0.106 0.000 0.999 456 V HN 1.299 nan 8.190 nan 0.000 0.426 457 S N 2.332 117.922 115.700 -0.182 0.000 2.632 457 S HA 0.829 5.299 4.470 0.001 0.000 0.289 457 S C -1.749 172.706 174.600 -0.242 0.000 1.115 457 S CA -0.799 57.352 58.200 -0.082 0.000 0.889 457 S CB 1.905 65.084 63.200 -0.037 0.000 1.116 457 S HN 0.529 nan 8.310 nan 0.000 0.486 458 W N 0.827 122.136 121.300 0.014 0.000 2.632 458 W HA 0.546 5.206 4.660 0.001 0.000 0.328 458 W C -0.152 176.389 176.519 0.037 0.000 1.044 458 W CA -0.223 57.147 57.345 0.040 0.000 1.225 458 W CB 0.828 30.324 29.460 0.060 0.000 1.396 458 W HN 0.835 nan 8.180 nan 0.000 0.499 459 N N 1.890 120.722 118.700 0.220 0.000 2.714 459 N HA -0.240 4.500 4.740 0.001 0.000 0.252 459 N C 0.172 175.720 175.510 0.064 0.000 1.014 459 N CA 1.625 54.749 53.050 0.124 0.000 0.735 459 N CB -1.664 36.907 38.487 0.138 0.000 0.924 459 N HN 0.537 nan 8.380 nan 0.000 0.540 460 S N -2.959 112.756 115.700 0.025 0.000 3.521 460 S HA -0.153 4.317 4.470 0.001 0.000 0.328 460 S C 1.374 175.986 174.600 0.019 0.000 1.165 460 S CA 1.815 60.017 58.200 0.003 0.000 0.941 460 S CB -1.573 61.625 63.200 -0.003 0.000 0.951 460 S HN 1.682 nan 8.310 nan 0.000 0.539 461 G N -0.552 108.277 108.800 0.048 0.000 2.176 461 G HA2 -0.097 3.864 3.960 0.001 0.000 0.232 461 G HA3 -0.097 3.864 3.960 0.001 0.000 0.232 461 G C 0.824 175.759 174.900 0.059 0.000 0.986 461 G CA 0.856 45.987 45.100 0.052 0.000 0.643 461 G HN 1.670 nan 8.290 nan 0.000 0.522 462 A N -0.895 121.964 122.820 0.065 0.000 2.014 462 A HA 0.569 4.890 4.320 0.001 0.000 0.218 462 A C 1.170 178.798 177.584 0.074 0.000 1.163 462 A CA 1.657 53.727 52.037 0.056 0.000 0.652 462 A CB 0.063 19.088 19.000 0.042 0.000 0.808 462 A HN 1.259 nan 8.150 nan 0.000 0.449 463 L N 0.979 122.276 121.223 0.123 0.000 2.276 463 L HA 0.476 4.816 4.340 0.001 0.000 0.286 463 L C 0.868 177.806 176.870 0.114 0.000 1.024 463 L CA 0.871 55.788 54.840 0.128 0.000 0.826 463 L CB 1.323 43.509 42.059 0.212 0.000 1.211 463 L HN 0.295 nan 8.230 nan 0.000 0.422 464 T N -0.962 113.618 114.554 0.043 0.000 3.010 464 T HA 0.154 4.504 4.350 0.001 0.000 0.252 464 T C 0.780 175.451 174.700 -0.049 0.000 0.963 464 T CA 0.475 62.586 62.100 0.018 0.000 0.952 464 T CB -0.148 68.731 68.868 0.018 0.000 1.182 464 T HN 0.492 nan 8.240 nan 0.000 0.495 465 S N 0.932 116.599 115.700 -0.056 0.000 2.533 465 S HA 0.449 4.920 4.470 0.001 0.000 0.282 465 S C 1.599 176.105 174.600 -0.156 0.000 1.304 465 S CA 0.682 58.828 58.200 -0.090 0.000 1.063 465 S CB -0.351 62.815 63.200 -0.058 0.000 0.881 465 S HN 1.570 nan 8.310 nan 0.000 0.493 466 G N 2.790 111.461 108.800 -0.214 0.000 2.159 466 G HA2 -0.219 3.741 3.960 0.001 0.000 0.256 466 G HA3 -0.219 3.741 3.960 0.001 0.000 0.256 466 G C 0.090 174.717 174.900 -0.454 0.000 0.977 466 G CA 0.133 45.052 45.100 -0.301 0.000 0.652 466 G HN 1.048 nan 8.290 nan 0.000 0.531 467 V N 2.137 121.800 119.914 -0.417 0.000 2.546 467 V HA 0.542 4.663 4.120 0.001 0.000 0.284 467 V C 0.148 175.940 176.094 -0.503 0.000 1.050 467 V CA -0.506 61.560 62.300 -0.390 0.000 0.981 467 V CB 1.433 33.154 31.823 -0.169 0.000 0.990 467 V HN 0.350 nan 8.190 nan 0.000 0.474 468 H N 2.120 121.096 119.070 -0.157 0.000 2.906 468 H HA 0.384 4.940 4.556 0.001 0.000 0.324 468 H C -0.460 174.683 175.328 -0.309 0.000 0.973 468 H CA -0.430 55.439 56.048 -0.298 0.000 1.321 468 H CB 1.839 31.322 29.762 -0.466 0.000 1.535 468 H HN 0.542 nan 8.280 nan 0.000 0.518 469 T N 5.117 119.611 114.554 -0.101 0.000 2.756 469 T HA 0.288 4.638 4.350 0.001 0.000 0.290 469 T C 0.338 174.991 174.700 -0.079 0.000 0.985 469 T CA -0.489 61.614 62.100 0.006 0.000 0.955 469 T CB 0.025 68.946 68.868 0.088 0.000 0.930 469 T HN 0.161 nan 8.240 nan 0.000 0.451 470 F N 3.764 123.795 119.950 0.136 0.000 2.418 470 F HA 0.350 4.877 4.527 0.001 0.000 0.341 470 F C -1.577 174.285 175.800 0.104 0.000 1.120 470 F CA -2.174 55.890 58.000 0.107 0.000 1.232 470 F CB -0.057 39.002 39.000 0.099 0.000 1.175 470 F HN 0.334 nan 8.300 nan 0.000 0.569 471 P HA 0.117 nan 4.420 nan 0.000 0.266 471 P C -0.883 176.557 177.300 0.233 0.000 1.195 471 P CA -0.121 63.102 63.100 0.205 0.000 0.768 471 P CB 0.484 32.286 31.700 0.170 0.000 0.838 472 A N 2.626 125.576 122.820 0.217 0.000 2.386 472 A HA 0.471 4.792 4.320 0.001 0.000 0.248 472 A C 0.097 177.825 177.584 0.240 0.000 1.082 472 A CA -0.214 51.978 52.037 0.258 0.000 0.789 472 A CB 0.020 19.195 19.000 0.292 0.000 1.025 472 A HN 0.463 nan 8.150 nan 0.000 0.490 473 V N 0.244 120.283 119.914 0.208 0.000 2.715 473 V HA 0.724 4.845 4.120 0.001 0.000 0.310 473 V C -0.432 175.703 176.094 0.068 0.000 1.054 473 V CA -1.070 61.311 62.300 0.134 0.000 0.928 473 V CB 1.392 33.253 31.823 0.064 0.000 1.007 473 V HN 0.910 nan 8.190 nan 0.000 0.437 474 L N 4.001 125.198 121.223 -0.043 0.000 2.281 474 L HA 0.507 4.847 4.340 0.001 0.000 0.285 474 L C 0.299 177.048 176.870 -0.202 0.000 1.074 474 L CA 0.464 55.102 54.840 -0.336 0.000 0.817 474 L CB 0.725 42.594 42.059 -0.317 0.000 1.168 474 L HN 0.923 nan 8.230 nan 0.000 0.434 475 Q N 1.953 121.622 119.800 -0.219 0.000 2.249 475 Q HA 0.246 4.586 4.340 0.001 0.000 0.226 475 Q C 1.239 177.165 176.000 -0.124 0.000 0.983 475 Q CA 0.232 55.960 55.803 -0.125 0.000 0.930 475 Q CB 0.936 29.618 28.738 -0.093 0.000 1.193 475 Q HN 0.818 nan 8.270 nan 0.000 0.508 476 S N -0.604 115.048 115.700 -0.081 0.000 2.442 476 S HA -0.176 4.294 4.470 0.001 0.000 0.236 476 S C 1.737 176.290 174.600 -0.079 0.000 1.007 476 S CA 1.232 59.390 58.200 -0.071 0.000 0.965 476 S CB -0.367 62.804 63.200 -0.048 0.000 0.773 476 S HN 0.664 nan 8.310 nan 0.000 0.504 477 S N 0.752 116.402 115.700 -0.083 0.000 2.515 477 S HA 0.330 4.801 4.470 0.001 0.000 0.231 477 S C 1.761 176.291 174.600 -0.117 0.000 0.987 477 S CA 0.650 58.801 58.200 -0.082 0.000 0.936 477 S CB -0.865 62.297 63.200 -0.064 0.000 0.766 477 S HN 1.464 nan 8.310 nan 0.000 0.528 478 G N 0.426 109.135 108.800 -0.153 0.000 2.175 478 G HA2 -0.203 3.757 3.960 0.001 0.000 0.244 478 G HA3 -0.203 3.757 3.960 0.001 0.000 0.244 478 G C -0.113 174.650 174.900 -0.229 0.000 0.982 478 G CA 0.203 45.184 45.100 -0.197 0.000 0.641 478 G HN 0.534 nan 8.290 nan 0.000 0.527 479 L N 0.234 121.339 121.223 -0.197 0.000 2.322 479 L HA 0.664 5.005 4.340 0.001 0.000 0.279 479 L C 0.616 177.301 176.870 -0.309 0.000 1.036 479 L CA -1.478 53.276 54.840 -0.142 0.000 0.807 479 L CB 0.879 42.904 42.059 -0.057 0.000 1.226 479 L HN 0.086 nan 8.230 nan 0.000 0.433 480 Y N 0.653 120.758 120.300 -0.324 0.000 2.298 480 Y HA 0.425 4.976 4.550 0.001 0.000 0.329 480 Y C 0.655 176.244 175.900 -0.519 0.000 1.293 480 Y CA 0.089 57.884 58.100 -0.508 0.000 1.388 480 Y CB 1.528 39.480 38.460 -0.847 0.000 1.309 480 Y HN 0.498 nan 8.280 nan 0.000 0.544 481 S N 2.282 117.964 115.700 -0.030 0.000 2.537 481 S HA 0.746 5.217 4.470 0.001 0.000 0.270 481 S C -1.847 172.909 174.600 0.260 0.000 1.142 481 S CA -0.774 57.519 58.200 0.156 0.000 0.870 481 S CB 0.851 64.110 63.200 0.098 0.000 1.112 481 S HN 0.731 nan 8.310 nan 0.000 0.466 482 L N 1.915 123.331 121.223 0.322 0.000 2.518 482 L HA 0.835 5.175 4.340 0.001 0.000 0.257 482 L C -1.405 175.612 176.870 0.246 0.000 0.980 482 L CA -0.382 54.629 54.840 0.284 0.000 0.837 482 L CB 1.899 44.155 42.059 0.328 0.000 1.410 482 L HN 0.641 nan 8.230 nan 0.000 0.410 483 S N 1.135 117.003 115.700 0.280 0.000 2.568 483 S HA 0.694 5.164 4.470 0.001 0.000 0.302 483 S C -1.040 173.825 174.600 0.441 0.000 1.082 483 S CA -0.473 57.914 58.200 0.311 0.000 1.009 483 S CB 1.873 65.218 63.200 0.241 0.000 1.069 483 S HN 0.640 nan 8.310 nan 0.000 0.500 484 S N 1.819 117.757 115.700 0.396 0.000 2.561 484 S HA 0.755 5.225 4.470 0.001 0.000 0.303 484 S C -0.763 174.138 174.600 0.501 0.000 1.110 484 S CA -0.587 57.873 58.200 0.434 0.000 1.034 484 S CB 0.518 63.970 63.200 0.420 0.000 1.010 484 S HN 0.731 nan 8.310 nan 0.000 0.482 485 V N 2.343 122.451 119.914 0.323 0.000 3.074 485 V HA 1.027 5.148 4.120 0.001 0.000 0.314 485 V C -0.680 175.283 176.094 -0.219 0.000 1.117 485 V CA -0.701 61.667 62.300 0.114 0.000 1.014 485 V CB 1.489 33.428 31.823 0.193 0.000 1.057 485 V HN 0.817 nan 8.190 nan 0.000 0.438 486 V N 1.557 121.209 119.914 -0.437 0.000 3.048 486 V HA 0.816 4.936 4.120 0.001 0.000 0.303 486 V C -0.350 175.494 176.094 -0.417 0.000 1.214 486 V CA 0.513 62.478 62.300 -0.559 0.000 0.984 486 V CB 2.673 33.891 31.823 -1.007 0.000 1.054 486 V HN 1.542 nan 8.190 nan 0.000 0.430 487 T N 3.189 117.550 114.554 -0.320 0.000 2.794 487 T HA 0.825 5.176 4.350 0.001 0.000 0.280 487 T C -0.421 174.124 174.700 -0.258 0.000 0.987 487 T CA -0.167 61.789 62.100 -0.239 0.000 0.993 487 T CB 1.270 70.055 68.868 -0.137 0.000 0.939 487 T HN 1.686 nan 8.240 nan 0.000 0.449 488 V N -0.691 119.064 119.914 -0.265 0.000 3.160 488 V HA 0.834 4.954 4.120 0.001 0.000 0.310 488 V C -3.252 172.769 176.094 -0.122 0.000 1.181 488 V CA -3.365 58.801 62.300 -0.222 0.000 1.047 488 V CB 1.549 33.119 31.823 -0.422 0.000 1.068 488 V HN 0.628 nan 8.190 nan 0.000 0.441 489 P HA 0.281 nan 4.420 nan 0.000 0.267 489 P C 0.699 177.996 177.300 -0.006 0.000 1.209 489 P CA 0.317 63.408 63.100 -0.014 0.000 0.763 489 P CB 0.989 32.699 31.700 0.017 0.000 0.816 490 S N 1.695 117.387 115.700 -0.013 0.000 2.419 490 S HA -0.153 4.318 4.470 0.001 0.000 0.235 490 S C 1.756 176.369 174.600 0.021 0.000 1.019 490 S CA 1.702 59.900 58.200 -0.003 0.000 0.982 490 S CB -0.695 62.501 63.200 -0.007 0.000 0.789 490 S HN 0.655 nan 8.310 nan 0.000 0.490 491 S N 1.629 117.343 115.700 0.023 0.000 2.555 491 S HA -0.018 4.453 4.470 0.001 0.000 0.230 491 S C 1.698 176.327 174.600 0.048 0.000 0.978 491 S CA 0.843 59.060 58.200 0.030 0.000 0.934 491 S CB -0.394 62.819 63.200 0.022 0.000 0.766 491 S HN 0.587 nan 8.310 nan 0.000 0.533 492 S N 0.916 116.661 115.700 0.075 0.000 2.503 492 S HA 0.305 4.776 4.470 0.001 0.000 0.217 492 S C 0.609 175.305 174.600 0.160 0.000 0.999 492 S CA -0.601 57.670 58.200 0.120 0.000 0.914 492 S CB -0.685 62.632 63.200 0.195 0.000 0.782 492 S HN 0.496 nan 8.310 nan 0.000 0.520 493 L N 1.908 123.217 121.223 0.143 0.000 2.485 493 L HA 0.370 4.710 4.340 0.001 0.000 0.275 493 L C 1.736 178.667 176.870 0.101 0.000 1.207 493 L CA 0.749 55.678 54.840 0.148 0.000 0.855 493 L CB -0.204 41.906 42.059 0.086 0.000 1.114 493 L HN 0.516 nan 8.230 nan 0.000 0.485 494 G N 1.080 109.942 108.800 0.102 0.000 2.189 494 G HA2 -0.369 3.592 3.960 0.001 0.000 0.267 494 G HA3 -0.369 3.592 3.960 0.001 0.000 0.267 494 G C 0.758 175.683 174.900 0.042 0.000 0.975 494 G CA 0.974 46.112 45.100 0.064 0.000 0.644 494 G HN 0.814 nan 8.290 nan 0.000 0.537 495 T N -2.030 112.548 114.554 0.039 0.000 3.176 495 T HA 0.380 4.730 4.350 0.001 0.000 0.259 495 T C 0.864 175.548 174.700 -0.027 0.000 0.978 495 T CA 1.355 63.461 62.100 0.010 0.000 1.050 495 T CB 0.245 69.121 68.868 0.014 0.000 1.136 495 T HN 0.372 nan 8.240 nan 0.000 0.465 496 K N 2.902 123.275 120.400 -0.045 0.000 2.276 496 K HA 0.477 4.797 4.320 0.001 0.000 0.285 496 K C -0.698 175.701 176.600 -0.336 0.000 1.062 496 K CA -0.055 56.106 56.287 -0.211 0.000 0.918 496 K CB 0.908 33.241 32.500 -0.278 0.000 1.055 496 K HN 0.181 nan 8.250 nan 0.000 0.477 497 T N 4.646 119.016 114.554 -0.307 0.000 2.869 497 T HA 0.226 4.576 4.350 0.001 0.000 0.295 497 T C -0.831 173.628 174.700 -0.403 0.000 0.987 497 T CA 0.188 62.160 62.100 -0.213 0.000 1.109 497 T CB 0.088 68.900 68.868 -0.093 0.000 0.932 497 T HN 0.357 nan 8.240 nan 0.000 0.518 498 Y N 1.495 121.868 120.300 0.123 0.000 2.326 498 Y HA 0.497 5.047 4.550 0.001 0.000 0.331 498 Y C 0.654 176.715 175.900 0.269 0.000 0.962 498 Y CA -0.880 57.352 58.100 0.219 0.000 1.167 498 Y CB 1.928 40.513 38.460 0.210 0.000 1.148 498 Y HN 0.629 nan 8.280 nan 0.000 0.463 499 T N 2.061 116.823 114.554 0.347 0.000 2.893 499 T HA 0.583 4.933 4.350 0.001 0.000 0.293 499 T C -0.566 174.041 174.700 -0.156 0.000 1.027 499 T CA -0.772 61.402 62.100 0.123 0.000 0.988 499 T CB 0.424 69.310 68.868 0.030 0.000 1.043 499 T HN 0.800 nan 8.240 nan 0.000 0.461 500 c N 3.712 121.980 118.600 -0.552 0.000 2.350 500 c HA 0.785 5.356 4.570 0.001 0.000 0.348 500 c C -0.089 173.707 174.090 -0.491 0.000 1.260 500 c CA -0.987 54.731 56.329 -1.017 0.000 1.966 500 c CB -1.074 40.631 42.510 -1.341 0.000 2.380 500 c HN 0.942 nan 8.230 nan 0.000 0.535 501 N N 1.781 120.232 118.700 -0.416 0.000 2.444 501 N HA 0.575 5.316 4.740 0.001 0.000 0.262 501 N C -1.062 174.309 175.510 -0.232 0.000 0.974 501 N CA -0.498 52.407 53.050 -0.242 0.000 0.933 501 N CB 1.771 40.160 38.487 -0.163 0.000 1.137 501 N HN 0.635 nan 8.380 nan 0.000 0.498 502 V N 1.290 121.087 119.914 -0.194 0.000 2.398 502 V HA 0.353 4.474 4.120 0.001 0.000 0.286 502 V C -0.538 175.480 176.094 -0.126 0.000 1.026 502 V CA -0.553 61.643 62.300 -0.174 0.000 0.868 502 V CB 1.538 33.248 31.823 -0.188 0.000 0.982 502 V HN 0.672 nan 8.190 nan 0.000 0.443 503 D N 2.159 122.493 120.400 -0.111 0.000 2.502 503 D HA 0.347 4.987 4.640 0.001 0.000 0.249 503 D C -0.735 175.535 176.300 -0.050 0.000 1.092 503 D CA -0.290 53.665 54.000 -0.076 0.000 0.839 503 D CB 0.961 41.716 40.800 -0.076 0.000 1.264 503 D HN 0.666 nan 8.370 nan 0.000 0.511 504 H N 4.408 123.394 119.070 -0.139 0.000 2.953 504 H HA 0.213 4.770 4.556 0.001 0.000 0.290 504 H C 0.297 175.577 175.328 -0.080 0.000 1.113 504 H CA -0.412 55.551 56.048 -0.141 0.000 1.454 504 H CB 0.992 30.657 29.762 -0.162 0.000 1.525 504 H HN 0.408 nan 8.280 nan 0.000 0.505 505 K N 3.025 123.230 120.400 -0.325 0.000 2.063 505 K HA -0.089 4.232 4.320 0.001 0.000 0.208 505 K C -0.985 175.444 176.600 -0.283 0.000 1.048 505 K CA 1.525 57.664 56.287 -0.248 0.000 0.928 505 K CB -0.598 31.794 32.500 -0.180 0.000 0.713 505 K HN 0.430 nan 8.250 nan 0.000 0.442 506 P HA -0.175 nan 4.420 nan 0.000 0.216 506 P C 1.090 178.320 177.300 -0.116 0.000 1.150 506 P CA 1.600 64.538 63.100 -0.270 0.000 0.843 506 P CB 0.058 31.583 31.700 -0.291 0.000 0.787 507 S N -2.520 113.131 115.700 -0.081 0.000 2.577 507 S HA 0.137 4.608 4.470 0.001 0.000 0.219 507 S C 0.868 175.502 174.600 0.056 0.000 0.962 507 S CA 0.144 58.410 58.200 0.109 0.000 0.921 507 S CB -1.171 62.223 63.200 0.324 0.000 0.789 507 S HN 0.057 nan 8.310 nan 0.000 0.497 508 N N 1.077 119.771 118.700 -0.010 0.000 2.735 508 N HA -0.157 4.584 4.740 0.001 0.000 0.248 508 N C -1.002 174.512 175.510 0.006 0.000 1.083 508 N CA 1.166 54.208 53.050 -0.013 0.000 0.703 508 N CB -2.031 36.452 38.487 -0.007 0.000 1.005 508 N HN 0.528 nan 8.380 nan 0.000 0.550 509 T N 1.309 115.883 114.554 0.033 0.000 2.806 509 T HA 0.399 4.749 4.350 0.001 0.000 0.290 509 T C 0.152 174.844 174.700 -0.013 0.000 0.966 509 T CA -0.195 61.919 62.100 0.024 0.000 1.060 509 T CB 1.107 70.007 68.868 0.053 0.000 0.927 509 T HN 0.158 nan 8.240 nan 0.000 0.485 510 K N 2.699 123.080 120.400 -0.032 0.000 2.723 510 K HA 0.503 4.823 4.320 0.001 0.000 0.229 510 K C -1.407 175.158 176.600 -0.059 0.000 1.022 510 K CA -0.518 55.739 56.287 -0.049 0.000 1.045 510 K CB 1.686 34.162 32.500 -0.041 0.000 1.227 510 K HN 0.297 nan 8.250 nan 0.000 0.516 511 V N 1.915 121.781 119.914 -0.081 0.000 2.555 511 V HA 0.345 4.465 4.120 0.001 0.000 0.302 511 V C -0.692 175.336 176.094 -0.109 0.000 1.038 511 V CA -0.832 61.414 62.300 -0.089 0.000 0.887 511 V CB 2.009 33.770 31.823 -0.104 0.000 0.991 511 V HN 0.589 nan 8.190 nan 0.000 0.434 512 D N 3.568 123.913 120.400 -0.091 0.000 2.425 512 D HA 0.436 5.077 4.640 0.001 0.000 0.240 512 D C -0.516 175.735 176.300 -0.081 0.000 1.080 512 D CA -0.537 53.405 54.000 -0.097 0.000 0.836 512 D CB 2.239 42.998 40.800 -0.068 0.000 1.125 512 D HN 0.348 nan 8.370 nan 0.000 0.525 513 K N 2.009 122.347 120.400 -0.102 0.000 2.450 513 K HA 0.261 4.581 4.320 0.001 0.000 0.257 513 K C -0.544 176.048 176.600 -0.014 0.000 0.953 513 K CA -0.684 55.570 56.287 -0.056 0.000 0.844 513 K CB 1.205 33.663 32.500 -0.070 0.000 1.103 513 K HN 0.188 nan 8.250 nan 0.000 0.429 514 R N 2.936 123.455 120.500 0.031 0.000 2.438 514 R HA 0.373 4.713 4.340 0.001 0.000 0.287 514 R C -1.005 175.371 176.300 0.126 0.000 1.077 514 R CA -0.383 55.766 56.100 0.082 0.000 1.034 514 R CB 0.659 31.000 30.300 0.067 0.000 0.993 514 R HN 0.390 nan 8.270 nan 0.000 0.459 515 V N 4.803 124.839 119.914 0.204 0.000 2.487 515 V HA 0.394 4.515 4.120 0.001 0.000 0.298 515 V C -0.753 175.464 176.094 0.205 0.000 1.028 515 V CA -0.517 61.915 62.300 0.220 0.000 0.860 515 V CB 1.416 33.431 31.823 0.319 0.000 0.991 515 V HN 0.998 nan 8.190 nan 0.000 0.427 516 E N 2.670 122.958 120.200 0.148 0.000 2.388 516 E HA 0.555 4.906 4.350 0.001 0.000 0.280 516 E C -1.205 175.449 176.600 0.089 0.000 1.019 516 E CA -0.765 55.709 56.400 0.123 0.000 0.806 516 E CB 1.675 31.444 29.700 0.115 0.000 1.246 516 E HN 0.357 nan 8.360 nan 0.000 0.443 517 S N 0.000 115.743 115.700 0.072 0.000 2.498 517 S HA 0.000 4.470 4.470 0.001 0.000 0.327 517 S CA 0.000 58.232 58.200 0.054 0.000 1.107 517 S CB 0.000 63.225 63.200 0.041 0.000 0.593 517 S HN 0.000 nan 8.310 nan 0.000 0.517