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 1l72_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWAAAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.828 176.300 -0.787 0.000 1.140 1 M CA 0.000 54.816 55.300 -0.807 0.000 0.988 1 M CB 0.000 31.701 32.600 -1.498 0.000 1.302 2 N N 2.389 120.738 118.700 -0.586 0.000 2.902 2 N HA 0.517 5.256 4.740 -0.001 0.000 0.268 2 N C -0.014 175.342 175.510 -0.257 0.000 1.450 2 N CA -0.773 52.104 53.050 -0.287 0.000 0.819 2 N CB 0.337 38.786 38.487 -0.063 0.000 1.540 2 N HN 0.640 nan 8.380 nan 0.000 0.545 3 I N -0.451 120.039 120.570 -0.132 0.000 2.264 3 I HA -0.016 4.153 4.170 -0.001 0.000 0.248 3 I C 1.105 177.011 176.117 -0.350 0.000 1.111 3 I CA 1.371 62.521 61.300 -0.249 0.000 1.382 3 I CB -0.519 37.293 38.000 -0.314 0.000 1.060 3 I HN 0.592 nan 8.210 nan 0.000 0.418 4 F N 0.805 120.661 119.950 -0.156 0.000 2.113 4 F HA -0.137 4.389 4.527 -0.001 0.000 0.297 4 F C 2.477 178.305 175.800 0.046 0.000 1.103 4 F CA 1.670 59.612 58.000 -0.096 0.000 1.248 4 F CB -0.691 38.217 39.000 -0.154 0.000 0.999 4 F HN 0.079 nan 8.300 nan 0.000 0.475 5 E N -0.077 120.172 120.200 0.081 0.000 2.106 5 E HA -0.244 4.105 4.350 -0.001 0.000 0.192 5 E C 2.193 178.738 176.600 -0.092 0.000 0.984 5 E CA 1.227 57.614 56.400 -0.021 0.000 0.806 5 E CB -0.253 29.364 29.700 -0.137 0.000 0.750 5 E HN 0.399 nan 8.360 nan 0.000 0.458 6 M N 0.639 120.097 119.600 -0.236 0.000 2.065 6 M HA -0.201 4.278 4.480 -0.001 0.000 0.259 6 M C 2.114 178.344 176.300 -0.118 0.000 1.069 6 M CA 1.606 56.699 55.300 -0.345 0.000 1.110 6 M CB -0.034 32.302 32.600 -0.439 0.000 1.328 6 M HN 0.133 nan 8.290 nan 0.000 0.405 7 L N -0.355 120.821 121.223 -0.078 0.000 2.141 7 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 7 L C 2.594 179.445 176.870 -0.032 0.000 1.094 7 L CA 0.831 55.631 54.840 -0.066 0.000 0.763 7 L CB -0.611 41.334 42.059 -0.189 0.000 0.908 7 L HN 0.315 nan 8.230 nan 0.000 0.437 8 R N 0.842 121.366 120.500 0.039 0.000 2.115 8 R HA -0.105 4.235 4.340 -0.001 0.000 0.230 8 R C 1.933 178.228 176.300 -0.007 0.000 1.111 8 R CA 1.551 57.625 56.100 -0.043 0.000 0.976 8 R CB -0.547 29.779 30.300 0.045 0.000 0.870 8 R HN 0.300 nan 8.270 nan 0.000 0.445 9 I N 0.239 120.838 120.570 0.048 0.000 2.286 9 I HA -0.205 3.964 4.170 -0.001 0.000 0.245 9 I C 1.309 177.482 176.117 0.093 0.000 1.104 9 I CA 1.407 62.760 61.300 0.088 0.000 1.397 9 I CB -0.225 37.888 38.000 0.188 0.000 1.072 9 I HN 0.127 nan 8.210 nan 0.000 0.417 10 D N 0.440 120.919 120.400 0.132 0.000 2.183 10 D HA -0.124 4.515 4.640 -0.001 0.000 0.203 10 D C 2.012 178.362 176.300 0.083 0.000 0.969 10 D CA 1.059 55.135 54.000 0.127 0.000 0.842 10 D CB -0.007 40.904 40.800 0.184 0.000 0.957 10 D HN 0.366 nan 8.370 nan 0.000 0.484 11 E N -0.132 120.095 120.200 0.045 0.000 2.340 11 E HA 0.258 4.607 4.350 -0.001 0.000 0.198 11 E C 1.296 177.906 176.600 0.016 0.000 0.961 11 E CA 0.454 56.892 56.400 0.064 0.000 0.905 11 E CB 0.969 30.716 29.700 0.079 0.000 0.884 11 E HN 0.170 nan 8.360 nan 0.000 0.491 12 G N 1.680 110.461 108.800 -0.032 0.000 2.795 12 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.664 12 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.664 12 G C -1.124 173.730 174.900 -0.076 0.000 1.381 12 G CA -0.243 44.822 45.100 -0.059 0.000 0.853 12 G HN 0.139 nan 8.290 nan 0.000 0.545 13 L N 0.162 121.340 121.223 -0.076 0.000 2.372 13 L HA 0.881 5.220 4.340 -0.001 0.000 0.274 13 L C 0.023 176.864 176.870 -0.048 0.000 0.988 13 L CA -0.764 54.042 54.840 -0.057 0.000 0.833 13 L CB 1.503 43.532 42.059 -0.049 0.000 1.236 13 L HN 0.736 nan 8.230 nan 0.000 0.410 14 R N 5.631 126.131 120.500 -0.000 0.000 2.532 14 R HA 0.468 4.807 4.340 -0.001 0.000 0.297 14 R C -0.071 176.284 176.300 0.092 0.000 0.984 14 R CA -0.661 55.443 56.100 0.007 0.000 0.884 14 R CB 1.776 32.003 30.300 -0.122 0.000 1.182 14 R HN 0.720 nan 8.270 nan 0.000 0.442 15 L N 1.679 122.940 121.223 0.062 0.000 2.611 15 L HA 0.202 4.541 4.340 -0.001 0.000 0.229 15 L C 0.291 177.214 176.870 0.089 0.000 1.137 15 L CA 0.310 55.191 54.840 0.069 0.000 0.901 15 L CB -0.257 41.826 42.059 0.039 0.000 1.098 15 L HN 0.304 nan 8.230 nan 0.000 0.456 16 K N 0.783 121.261 120.400 0.129 0.000 2.427 16 K HA 0.436 4.755 4.320 -0.001 0.000 0.252 16 K C -0.251 176.478 176.600 0.215 0.000 0.931 16 K CA -0.565 55.804 56.287 0.136 0.000 0.793 16 K CB 1.591 34.153 32.500 0.104 0.000 1.211 16 K HN -0.118 nan 8.250 nan 0.000 0.426 17 I N 4.861 125.529 120.570 0.162 0.000 3.055 17 I HA -0.095 4.074 4.170 -0.001 0.000 0.308 17 I C -0.104 176.187 176.117 0.290 0.000 1.224 17 I CA 0.925 62.332 61.300 0.178 0.000 1.443 17 I CB -0.082 37.983 38.000 0.108 0.000 1.318 17 I HN 0.721 nan 8.210 nan 0.000 0.577 18 Y N 3.854 124.265 120.300 0.185 0.000 2.689 18 Y HA 0.566 5.115 4.550 -0.001 0.000 0.333 18 Y C -1.616 174.348 175.900 0.107 0.000 1.208 18 Y CA -1.564 56.615 58.100 0.133 0.000 1.055 18 Y CB 1.000 39.505 38.460 0.075 0.000 1.304 18 Y HN 0.286 nan 8.280 nan 0.000 0.455 19 K N 2.471 122.954 120.400 0.138 0.000 2.206 19 K HA 0.244 4.563 4.320 -0.001 0.000 0.264 19 K C -0.944 175.706 176.600 0.085 0.000 0.967 19 K CA -0.817 55.405 56.287 -0.107 0.000 0.844 19 K CB 1.617 34.004 32.500 -0.189 0.000 1.099 19 K HN 0.864 nan 8.250 nan 0.000 0.441 20 D N 1.129 121.485 120.400 -0.074 0.000 2.349 20 D HA -0.059 4.580 4.640 -0.001 0.000 0.239 20 D C 0.604 176.923 176.300 0.031 0.000 1.315 20 D CA -0.003 54.049 54.000 0.087 0.000 0.937 20 D CB 0.265 41.098 40.800 0.055 0.000 1.133 20 D HN 0.430 nan 8.370 nan 0.000 0.489 21 T N -0.557 114.024 114.554 0.045 0.000 2.929 21 T HA -0.114 4.235 4.350 -0.001 0.000 0.271 21 T C 0.979 175.621 174.700 -0.096 0.000 1.085 21 T CA 1.131 63.227 62.100 -0.008 0.000 1.125 21 T CB -0.124 68.754 68.868 0.016 0.000 0.874 21 T HN 0.478 nan 8.240 nan 0.000 0.494 22 E N 0.216 120.299 120.200 -0.195 0.000 2.474 22 E HA 0.267 4.616 4.350 -0.001 0.000 0.195 22 E C 1.563 177.797 176.600 -0.609 0.000 1.039 22 E CA 0.351 56.510 56.400 -0.403 0.000 0.881 22 E CB 0.368 29.742 29.700 -0.543 0.000 0.970 22 E HN 0.571 nan 8.360 nan 0.000 0.486 23 G N 1.279 109.834 108.800 -0.407 0.000 2.176 23 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.253 23 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.253 23 G C 0.022 174.710 174.900 -0.353 0.000 0.979 23 G CA -0.036 44.853 45.100 -0.352 0.000 0.641 23 G HN 0.329 nan 8.290 nan 0.000 0.530 24 Y N -0.545 119.637 120.300 -0.196 0.000 2.304 24 Y HA 0.512 5.061 4.550 -0.001 0.000 0.327 24 Y C 0.967 176.698 175.900 -0.283 0.000 1.209 24 Y CA -1.217 56.754 58.100 -0.215 0.000 1.299 24 Y CB 0.664 39.062 38.460 -0.102 0.000 1.249 24 Y HN 0.147 nan 8.280 nan 0.000 0.519 25 Y N 2.038 122.382 120.300 0.073 0.000 2.537 25 Y HA 0.115 4.664 4.550 -0.001 0.000 0.339 25 Y C 0.334 176.140 175.900 -0.156 0.000 1.066 25 Y CA 0.188 58.249 58.100 -0.065 0.000 1.357 25 Y CB 0.370 38.817 38.460 -0.022 0.000 1.175 25 Y HN 0.551 nan 8.280 nan 0.000 0.525 26 T N 4.926 119.356 114.554 -0.207 0.000 2.883 26 T HA 0.685 5.035 4.350 -0.001 0.000 0.296 26 T C -1.197 173.307 174.700 -0.326 0.000 1.117 26 T CA -0.737 61.152 62.100 -0.352 0.000 1.006 26 T CB 2.207 70.698 68.868 -0.629 0.000 1.191 26 T HN 0.512 nan 8.240 nan 0.000 0.508 27 I N -0.586 119.973 120.570 -0.019 0.000 3.093 27 I HA 0.560 4.729 4.170 -0.001 0.000 0.308 27 I C 0.612 176.888 176.117 0.265 0.000 1.303 27 I CA 0.233 61.647 61.300 0.191 0.000 0.975 27 I CB 1.627 39.717 38.000 0.150 0.000 1.286 27 I HN 0.908 nan 8.210 nan 0.000 0.459 28 G N 4.253 113.194 108.800 0.235 0.000 2.583 28 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.292 28 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.292 28 G C -0.073 174.905 174.900 0.130 0.000 1.203 28 G CA 0.419 45.610 45.100 0.151 0.000 0.987 28 G HN 0.743 nan 8.290 nan 0.000 0.554 29 I N 2.588 123.182 120.570 0.040 0.000 2.318 29 I HA 0.478 4.647 4.170 -0.001 0.000 0.285 29 I C 1.400 177.604 176.117 0.144 0.000 1.127 29 I CA 0.821 62.056 61.300 -0.108 0.000 1.243 29 I CB 0.192 37.760 38.000 -0.720 0.000 1.498 29 I HN 1.775 nan 8.210 nan 0.000 0.535 30 G N 2.837 111.798 108.800 0.268 0.000 2.176 30 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.252 30 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.252 30 G C 0.146 175.187 174.900 0.236 0.000 1.024 30 G CA -0.046 45.264 45.100 0.349 0.000 0.755 30 G HN 0.738 nan 8.290 nan 0.000 0.507 31 H N -0.158 118.988 119.070 0.126 0.000 2.969 31 H HA 0.529 5.084 4.556 -0.001 0.000 0.269 31 H C 0.691 176.015 175.328 -0.008 0.000 1.223 31 H CA -0.906 55.169 56.048 0.044 0.000 1.400 31 H CB 0.295 30.105 29.762 0.081 0.000 1.500 31 H HN 0.315 nan 8.280 nan 0.000 0.486 32 L N 5.640 126.629 121.223 -0.391 0.000 2.513 32 L HA 0.010 4.349 4.340 -0.001 0.000 0.272 32 L C -0.142 176.538 176.870 -0.318 0.000 1.187 32 L CA 0.640 55.312 54.840 -0.280 0.000 0.895 32 L CB 0.066 41.980 42.059 -0.242 0.000 1.147 32 L HN 0.860 nan 8.230 nan 0.000 0.483 33 L N 2.986 124.137 121.223 -0.119 0.000 2.262 33 L HA 0.241 4.580 4.340 -0.001 0.000 0.197 33 L C 0.833 177.667 176.870 -0.060 0.000 1.073 33 L CA 0.675 55.488 54.840 -0.045 0.000 0.800 33 L CB -0.026 42.054 42.059 0.035 0.000 0.987 33 L HN 0.765 nan 8.230 nan 0.000 0.470 34 T N -1.646 112.885 114.554 -0.038 0.000 2.885 34 T HA 0.241 4.590 4.350 -0.001 0.000 0.322 34 T C -0.503 174.109 174.700 -0.146 0.000 1.387 34 T CA -0.636 61.423 62.100 -0.068 0.000 1.041 34 T CB 1.645 70.508 68.868 -0.009 0.000 1.287 34 T HN -0.016 nan 8.240 nan 0.000 0.491 35 K N 1.351 121.592 120.400 -0.265 0.000 2.410 35 K HA 0.216 4.536 4.320 -0.001 0.000 0.200 35 K C 0.581 177.129 176.600 -0.086 0.000 1.023 35 K CA -0.163 55.831 56.287 -0.487 0.000 1.149 35 K CB 0.486 32.619 32.500 -0.612 0.000 0.859 35 K HN 0.462 nan 8.250 nan 0.000 0.514 36 S N 1.058 116.775 115.700 0.028 0.000 2.554 36 S HA 0.245 4.715 4.470 -0.001 0.000 0.278 36 S C -1.926 172.807 174.600 0.221 0.000 1.242 36 S CA -1.508 56.750 58.200 0.096 0.000 1.051 36 S CB 1.254 64.483 63.200 0.048 0.000 0.986 36 S HN -0.153 nan 8.310 nan 0.000 0.502 37 P HA -0.014 nan 4.420 nan 0.000 0.221 37 P C 0.350 177.829 177.300 0.299 0.000 1.145 37 P CA 0.660 63.891 63.100 0.218 0.000 0.795 37 P CB -0.047 31.729 31.700 0.127 0.000 0.775 38 S N -0.026 115.779 115.700 0.175 0.000 2.465 38 S HA 0.082 4.551 4.470 -0.001 0.000 0.280 38 S C 1.145 175.682 174.600 -0.104 0.000 1.232 38 S CA -0.626 57.617 58.200 0.073 0.000 1.066 38 S CB -0.236 62.973 63.200 0.015 0.000 0.929 38 S HN -0.118 nan 8.310 nan 0.000 0.494 39 L N 5.968 127.087 121.223 -0.174 0.000 2.265 39 L HA 0.002 4.341 4.340 -0.001 0.000 0.215 39 L C 1.683 178.346 176.870 -0.344 0.000 1.117 39 L CA 1.734 56.257 54.840 -0.529 0.000 0.782 39 L CB -0.479 41.451 42.059 -0.214 0.000 0.914 39 L HN 0.664 nan 8.230 nan 0.000 0.441 40 N N -0.541 118.053 118.700 -0.177 0.000 2.368 40 N HA 0.053 4.792 4.740 -0.001 0.000 0.176 40 N C 1.812 177.254 175.510 -0.113 0.000 1.021 40 N CA 1.018 53.995 53.050 -0.121 0.000 0.888 40 N CB -0.033 38.415 38.487 -0.064 0.000 0.995 40 N HN 0.448 nan 8.380 nan 0.000 0.437 41 A N 1.396 124.154 122.820 -0.105 0.000 1.933 41 A HA -0.005 4.315 4.320 -0.001 0.000 0.218 41 A C 2.373 179.893 177.584 -0.106 0.000 1.175 41 A CA 1.810 53.801 52.037 -0.076 0.000 0.628 41 A CB -0.606 18.369 19.000 -0.041 0.000 0.814 41 A HN 0.293 nan 8.150 nan 0.000 0.444 42 A N -0.144 122.553 122.820 -0.205 0.000 1.877 42 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 42 A C 2.090 179.582 177.584 -0.153 0.000 1.186 42 A CA 1.882 53.783 52.037 -0.228 0.000 0.620 42 A CB -0.455 18.224 19.000 -0.535 0.000 0.822 42 A HN 0.505 nan 8.150 nan 0.000 0.443 43 K N -0.009 120.292 120.400 -0.165 0.000 2.209 43 K HA -0.104 4.215 4.320 -0.001 0.000 0.204 43 K C 2.374 178.940 176.600 -0.056 0.000 1.048 43 K CA 1.333 57.564 56.287 -0.093 0.000 0.940 43 K CB -0.108 32.340 32.500 -0.086 0.000 0.729 43 K HN 0.591 nan 8.250 nan 0.000 0.451 44 S N 0.721 116.386 115.700 -0.058 0.000 2.377 44 S HA -0.083 4.386 4.470 -0.001 0.000 0.223 44 S C 1.801 176.387 174.600 -0.023 0.000 1.030 44 S CA 0.654 58.833 58.200 -0.036 0.000 0.970 44 S CB -0.040 63.139 63.200 -0.035 0.000 0.830 44 S HN 0.123 nan 8.310 nan 0.000 0.473 45 E N 1.217 121.402 120.200 -0.025 0.000 2.085 45 E HA -0.115 4.234 4.350 -0.001 0.000 0.194 45 E C 2.067 178.675 176.600 0.012 0.000 0.994 45 E CA 1.115 57.512 56.400 -0.005 0.000 0.801 45 E CB -0.714 28.982 29.700 -0.007 0.000 0.743 45 E HN 0.540 nan 8.360 nan 0.000 0.453 46 L N 1.782 123.007 121.223 0.004 0.000 2.042 46 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 46 L C 1.527 178.401 176.870 0.006 0.000 1.076 46 L CA 1.939 56.788 54.840 0.016 0.000 0.749 46 L CB -0.405 41.661 42.059 0.010 0.000 0.893 46 L HN -0.066 nan 8.230 nan 0.000 0.432 47 D N -0.482 119.916 120.400 -0.003 0.000 2.178 47 D HA -0.205 4.435 4.640 -0.001 0.000 0.202 47 D C 2.059 178.358 176.300 -0.002 0.000 0.974 47 D CA 1.200 55.197 54.000 -0.004 0.000 0.841 47 D CB -0.043 40.753 40.800 -0.008 0.000 0.953 47 D HN 0.466 nan 8.370 nan 0.000 0.478 48 K N 0.985 121.385 120.400 0.000 0.000 2.057 48 K HA -0.078 4.241 4.320 -0.001 0.000 0.206 48 K C 2.009 178.613 176.600 0.007 0.000 1.050 48 K CA 1.219 57.507 56.287 0.003 0.000 0.935 48 K CB 0.029 32.531 32.500 0.003 0.000 0.715 48 K HN -0.006 nan 8.250 nan 0.000 0.439 49 A N 1.133 123.961 122.820 0.013 0.000 1.898 49 A HA -0.087 4.233 4.320 -0.001 0.000 0.216 49 A C 1.963 179.537 177.584 -0.016 0.000 1.181 49 A CA 1.189 53.230 52.037 0.008 0.000 0.620 49 A CB -0.311 18.703 19.000 0.023 0.000 0.819 49 A HN 0.305 nan 8.150 nan 0.000 0.442 50 I N -1.434 119.128 120.570 -0.015 0.000 2.852 50 I HA 0.100 4.269 4.170 -0.001 0.000 0.264 50 I C 1.842 177.954 176.117 -0.008 0.000 1.179 50 I CA 1.344 62.635 61.300 -0.016 0.000 1.480 50 I CB -1.497 36.496 38.000 -0.012 0.000 1.111 50 I HN 0.536 nan 8.210 nan 0.000 0.441 51 G N 2.623 111.420 108.800 -0.005 0.000 2.132 51 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.228 51 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.228 51 G C 0.392 175.290 174.900 -0.003 0.000 1.000 51 G CA 0.487 45.585 45.100 -0.003 0.000 0.693 51 G HN 0.608 nan 8.290 nan 0.000 0.515 52 R N -1.946 118.552 120.500 -0.003 0.000 2.747 52 R HA 0.548 4.888 4.340 -0.001 0.000 0.272 52 R C -1.355 174.944 176.300 -0.003 0.000 1.032 52 R CA -0.978 55.121 56.100 -0.003 0.000 0.896 52 R CB 0.223 30.522 30.300 -0.002 0.000 1.253 52 R HN 0.000 nan 8.270 nan 0.000 0.461 53 N N -0.033 118.665 118.700 -0.003 0.000 2.406 53 N HA 0.246 4.986 4.740 -0.001 0.000 0.251 53 N C -0.331 175.178 175.510 -0.001 0.000 1.069 53 N CA -0.309 52.739 53.050 -0.003 0.000 0.947 53 N CB 1.006 39.491 38.487 -0.003 0.000 1.111 53 N HN 0.522 nan 8.380 nan 0.000 0.497 54 C N 1.214 120.513 119.300 -0.001 0.000 2.535 54 C HA 0.265 4.724 4.460 -0.001 0.000 0.310 54 C C 0.840 175.831 174.990 0.003 0.000 1.344 54 C CA -0.270 58.750 59.018 0.002 0.000 1.831 54 C CB -1.139 26.604 27.740 0.004 0.000 2.284 54 C HN 0.930 nan 8.230 nan 0.000 0.523 55 N N 0.307 119.005 118.700 -0.003 0.000 2.708 55 N HA -0.118 4.621 4.740 -0.001 0.000 0.255 55 N C 0.662 176.173 175.510 0.002 0.000 1.046 55 N CA 1.240 54.287 53.050 -0.004 0.000 0.715 55 N CB -1.308 37.179 38.487 -0.001 0.000 0.895 55 N HN 0.931 nan 8.380 nan 0.000 0.545 56 G N -1.728 107.073 108.800 0.000 0.000 2.212 56 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.267 56 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.267 56 G C -0.053 174.867 174.900 0.034 0.000 1.002 56 G CA 0.607 45.715 45.100 0.014 0.000 0.729 56 G HN 0.969 nan 8.290 nan 0.000 0.517 57 V N 1.113 121.044 119.914 0.027 0.000 2.686 57 V HA 0.725 4.844 4.120 -0.001 0.000 0.306 57 V C 0.323 176.434 176.094 0.029 0.000 1.065 57 V CA -0.428 61.893 62.300 0.034 0.000 0.894 57 V CB 1.939 33.779 31.823 0.028 0.000 1.004 57 V HN 0.678 nan 8.190 nan 0.000 0.424 58 I N 1.463 122.054 120.570 0.035 0.000 3.067 58 I HA 0.908 5.077 4.170 -0.001 0.000 0.312 58 I C 0.269 176.401 176.117 0.025 0.000 1.073 58 I CA -0.598 60.718 61.300 0.027 0.000 1.016 58 I CB 2.486 40.503 38.000 0.028 0.000 1.227 58 I HN 0.644 nan 8.210 nan 0.000 0.456 59 T N -1.034 113.531 114.554 0.019 0.000 2.881 59 T HA 0.328 4.677 4.350 -0.001 0.000 0.278 59 T C 0.774 175.486 174.700 0.020 0.000 0.982 59 T CA -0.546 61.564 62.100 0.017 0.000 0.989 59 T CB 1.719 70.594 68.868 0.011 0.000 1.058 59 T HN 0.850 nan 8.240 nan 0.000 0.529 60 K N 0.125 120.535 120.400 0.017 0.000 2.032 60 K HA -0.187 4.132 4.320 -0.001 0.000 0.209 60 K C 1.611 178.226 176.600 0.025 0.000 1.048 60 K CA 2.120 58.419 56.287 0.020 0.000 0.927 60 K CB -0.481 32.027 32.500 0.013 0.000 0.712 60 K HN 0.660 nan 8.250 nan 0.000 0.441 61 D N 0.487 120.898 120.400 0.018 0.000 2.133 61 D HA -0.159 4.480 4.640 -0.001 0.000 0.195 61 D C 1.699 178.013 176.300 0.022 0.000 0.997 61 D CA 1.368 55.378 54.000 0.017 0.000 0.840 61 D CB 0.046 40.851 40.800 0.008 0.000 0.947 61 D HN 0.337 nan 8.370 nan 0.000 0.452 62 E N -0.150 120.062 120.200 0.019 0.000 2.072 62 E HA -0.088 4.262 4.350 -0.001 0.000 0.191 62 E C 2.088 178.703 176.600 0.026 0.000 0.985 62 E CA 0.884 57.293 56.400 0.015 0.000 0.801 62 E CB -0.056 29.649 29.700 0.008 0.000 0.750 62 E HN 0.240 nan 8.360 nan 0.000 0.452 63 A N 1.247 124.091 122.820 0.040 0.000 1.902 63 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 63 A C 1.881 179.536 177.584 0.119 0.000 1.181 63 A CA 1.493 53.566 52.037 0.060 0.000 0.623 63 A CB -0.364 18.666 19.000 0.049 0.000 0.818 63 A HN 0.145 nan 8.150 nan 0.000 0.443 64 E N -0.705 119.568 120.200 0.122 0.000 2.208 64 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 64 E C 1.994 178.698 176.600 0.173 0.000 0.988 64 E CA 1.238 57.755 56.400 0.194 0.000 0.828 64 E CB -0.034 29.736 29.700 0.117 0.000 0.763 64 E HN 0.668 nan 8.360 nan 0.000 0.478 65 K N 1.036 121.493 120.400 0.095 0.000 2.025 65 K HA -0.110 4.209 4.320 -0.001 0.000 0.207 65 K C 1.917 178.568 176.600 0.084 0.000 1.049 65 K CA 0.916 57.240 56.287 0.062 0.000 0.933 65 K CB -0.071 32.444 32.500 0.024 0.000 0.714 65 K HN 0.027 nan 8.250 nan 0.000 0.438 66 L N 0.189 121.447 121.223 0.059 0.000 2.079 66 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 66 L C 2.385 179.400 176.870 0.242 0.000 1.081 66 L CA 1.451 56.298 54.840 0.012 0.000 0.752 66 L CB -0.471 41.459 42.059 -0.216 0.000 0.896 66 L HN 0.262 nan 8.230 nan 0.000 0.433 67 F N 0.804 120.842 119.950 0.147 0.000 2.113 67 F HA -0.247 4.279 4.527 -0.001 0.000 0.297 67 F C 2.490 178.487 175.800 0.327 0.000 1.103 67 F CA 1.056 59.225 58.000 0.281 0.000 1.248 67 F CB 0.006 39.159 39.000 0.255 0.000 0.999 67 F HN 0.160 nan 8.300 nan 0.000 0.475 68 N N 0.704 119.559 118.700 0.258 0.000 2.149 68 N HA -0.221 4.518 4.740 -0.001 0.000 0.188 68 N C 1.654 177.259 175.510 0.158 0.000 1.019 68 N CA 1.559 54.702 53.050 0.155 0.000 0.857 68 N CB -0.558 37.955 38.487 0.043 0.000 0.997 68 N HN 0.527 nan 8.380 nan 0.000 0.426 69 Q N 0.315 120.206 119.800 0.151 0.000 2.050 69 Q HA -0.108 4.231 4.340 -0.001 0.000 0.202 69 Q C 1.137 177.225 176.000 0.148 0.000 0.980 69 Q CA 1.166 57.042 55.803 0.121 0.000 0.840 69 Q CB -0.015 28.777 28.738 0.090 0.000 0.898 69 Q HN 0.327 nan 8.270 nan 0.000 0.424 70 D N -0.146 120.394 120.400 0.234 0.000 2.144 70 D HA -0.109 4.530 4.640 -0.001 0.000 0.200 70 D C 1.929 178.385 176.300 0.260 0.000 0.978 70 D CA 0.793 54.936 54.000 0.238 0.000 0.833 70 D CB -0.060 40.946 40.800 0.343 0.000 0.961 70 D HN 0.043 nan 8.370 nan 0.000 0.470 71 V N 0.850 120.919 119.914 0.257 0.000 2.358 71 V HA -0.219 3.901 4.120 -0.001 0.000 0.246 71 V C 2.088 178.201 176.094 0.031 0.000 1.047 71 V CA 1.796 64.138 62.300 0.070 0.000 1.035 71 V CB -0.393 31.212 31.823 -0.363 0.000 0.658 71 V HN 0.092 nan 8.190 nan 0.000 0.452 72 D N 0.186 120.623 120.400 0.061 0.000 2.097 72 D HA -0.136 4.504 4.640 -0.001 0.000 0.195 72 D C 2.130 178.445 176.300 0.025 0.000 0.989 72 D CA 1.461 55.486 54.000 0.041 0.000 0.827 72 D CB -0.147 40.687 40.800 0.056 0.000 0.966 72 D HN 0.354 nan 8.370 nan 0.000 0.456 73 A N 0.480 123.325 122.820 0.041 0.000 1.902 73 A HA -0.002 4.317 4.320 -0.001 0.000 0.217 73 A C 2.363 179.947 177.584 -0.001 0.000 1.181 73 A CA 2.186 54.233 52.037 0.017 0.000 0.623 73 A CB -1.115 17.897 19.000 0.020 0.000 0.818 73 A HN 0.334 nan 8.150 nan 0.000 0.443 74 A N -0.553 122.281 122.820 0.023 0.000 1.883 74 A HA -0.037 4.282 4.320 -0.001 0.000 0.217 74 A C 2.257 179.820 177.584 -0.035 0.000 1.186 74 A CA 1.931 53.979 52.037 0.018 0.000 0.624 74 A CB -1.035 18.031 19.000 0.110 0.000 0.822 74 A HN 0.410 nan 8.150 nan 0.000 0.444 75 V N -0.104 119.780 119.914 -0.050 0.000 2.295 75 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 75 V C 2.646 178.654 176.094 -0.143 0.000 1.049 75 V CA 2.274 64.498 62.300 -0.127 0.000 1.024 75 V CB -0.816 30.950 31.823 -0.096 0.000 0.648 75 V HN 0.516 nan 8.190 nan 0.000 0.447 76 R N 0.026 120.477 120.500 -0.081 0.000 2.120 76 R HA -0.097 4.242 4.340 -0.001 0.000 0.234 76 R C 2.446 178.699 176.300 -0.077 0.000 1.123 76 R CA 1.321 57.376 56.100 -0.074 0.000 0.975 76 R CB -0.765 29.511 30.300 -0.040 0.000 0.866 76 R HN 0.608 nan 8.270 nan 0.000 0.446 77 G N 1.079 109.839 108.800 -0.066 0.000 2.418 77 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.217 77 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.217 77 G C 1.419 176.274 174.900 -0.075 0.000 1.158 77 G CA 0.563 45.628 45.100 -0.058 0.000 0.771 77 G HN 0.170 nan 8.290 nan 0.000 0.545 78 I N 0.354 120.856 120.570 -0.113 0.000 2.202 78 I HA -0.104 4.065 4.170 -0.001 0.000 0.242 78 I C 2.605 178.632 176.117 -0.150 0.000 1.091 78 I CA 0.692 61.909 61.300 -0.139 0.000 1.368 78 I CB -0.123 37.733 38.000 -0.240 0.000 1.058 78 I HN 0.113 nan 8.210 nan 0.000 0.410 79 L N -0.133 120.975 121.223 -0.191 0.000 2.265 79 L HA -0.165 4.174 4.340 -0.001 0.000 0.215 79 L C 2.503 179.331 176.870 -0.070 0.000 1.117 79 L CA 1.081 55.836 54.840 -0.143 0.000 0.782 79 L CB -0.498 41.471 42.059 -0.151 0.000 0.914 79 L HN 0.181 nan 8.230 nan 0.000 0.441 80 R N -0.434 120.031 120.500 -0.060 0.000 2.280 80 R HA 0.042 4.381 4.340 -0.001 0.000 0.195 80 R C 0.698 176.982 176.300 -0.027 0.000 0.935 80 R CA -0.110 55.969 56.100 -0.036 0.000 1.033 80 R CB 0.179 30.459 30.300 -0.034 0.000 0.964 80 R HN 0.233 nan 8.270 nan 0.000 0.489 81 N N 0.602 119.284 118.700 -0.031 0.000 2.408 81 N HA 0.043 4.782 4.740 -0.001 0.000 0.257 81 N C 0.424 175.930 175.510 -0.006 0.000 1.064 81 N CA 0.127 53.166 53.050 -0.018 0.000 0.952 81 N CB 1.731 40.206 38.487 -0.021 0.000 1.093 81 N HN 0.061 nan 8.380 nan 0.000 0.490 82 A N 4.356 127.175 122.820 -0.001 0.000 2.076 82 A HA -0.155 4.164 4.320 -0.001 0.000 0.220 82 A C 1.963 179.554 177.584 0.011 0.000 1.160 82 A CA 1.484 53.524 52.037 0.005 0.000 0.653 82 A CB 0.007 19.009 19.000 0.004 0.000 0.801 82 A HN 0.720 nan 8.150 nan 0.000 0.455 83 K N -0.868 119.539 120.400 0.011 0.000 2.202 83 K HA 0.282 4.601 4.320 -0.001 0.000 0.201 83 K C 1.674 178.290 176.600 0.027 0.000 1.051 83 K CA 0.577 56.875 56.287 0.017 0.000 0.977 83 K CB -0.096 32.414 32.500 0.017 0.000 0.792 83 K HN 0.453 nan 8.250 nan 0.000 0.469 84 L N 0.499 121.737 121.223 0.024 0.000 2.162 84 L HA 0.017 4.356 4.340 -0.001 0.000 0.205 84 L C 2.360 179.274 176.870 0.074 0.000 1.086 84 L CA 0.794 55.659 54.840 0.043 0.000 0.778 84 L CB -0.276 41.794 42.059 0.019 0.000 0.928 84 L HN 0.092 nan 8.230 nan 0.000 0.446 85 K N 0.762 121.189 120.400 0.045 0.000 2.032 85 K HA -0.171 4.148 4.320 -0.001 0.000 0.209 85 K C -0.546 176.121 176.600 0.111 0.000 1.048 85 K CA 1.672 57.997 56.287 0.064 0.000 0.927 85 K CB -0.767 31.747 32.500 0.023 0.000 0.712 85 K HN 0.181 nan 8.250 nan 0.000 0.441 86 P HA -0.102 nan 4.420 nan 0.000 0.218 86 P C 1.458 178.810 177.300 0.087 0.000 1.149 86 P CA 0.934 64.077 63.100 0.072 0.000 0.817 86 P CB 0.003 31.729 31.700 0.043 0.000 0.785 87 V N -1.044 118.930 119.914 0.100 0.000 2.270 87 V HA -0.250 3.869 4.120 -0.001 0.000 0.245 87 V C 2.486 178.666 176.094 0.144 0.000 1.043 87 V CA 1.628 63.991 62.300 0.104 0.000 1.014 87 V CB -1.575 30.302 31.823 0.091 0.000 0.645 87 V HN -0.026 nan 8.190 nan 0.000 0.447 88 Y N 1.607 121.938 120.300 0.053 0.000 2.081 88 Y HA -0.301 4.248 4.550 -0.003 0.000 0.280 88 Y C 2.475 178.405 175.900 0.051 0.000 1.163 88 Y CA 2.242 60.375 58.100 0.055 0.000 1.135 88 Y CB -0.334 38.148 38.460 0.037 0.000 0.970 88 Y HN 0.316 nan 8.280 nan 0.000 0.498 89 D N -0.833 119.704 120.400 0.228 0.000 2.182 89 D HA -0.167 4.472 4.640 -0.001 0.000 0.201 89 D C 2.317 178.645 176.300 0.047 0.000 0.986 89 D CA 1.632 55.709 54.000 0.129 0.000 0.847 89 D CB -0.485 40.386 40.800 0.118 0.000 0.942 89 D HN 0.493 nan 8.370 nan 0.000 0.467 90 S N -0.524 115.207 115.700 0.051 0.000 2.527 90 S HA 0.026 4.495 4.470 -0.001 0.000 0.222 90 S C 1.016 175.648 174.600 0.054 0.000 0.985 90 S CA -0.145 58.083 58.200 0.047 0.000 0.921 90 S CB -0.125 63.106 63.200 0.051 0.000 0.772 90 S HN 0.086 nan 8.310 nan 0.000 0.529 91 L N 2.421 123.648 121.223 0.006 0.000 2.399 91 L HA 0.435 4.774 4.340 -0.001 0.000 0.265 91 L C 0.222 177.044 176.870 -0.080 0.000 1.089 91 L CA -0.986 53.855 54.840 0.003 0.000 0.802 91 L CB 0.686 42.722 42.059 -0.038 0.000 1.180 91 L HN 0.322 nan 8.230 nan 0.000 0.454 92 D N 0.427 120.784 120.400 -0.072 0.000 2.377 92 D HA 0.258 4.897 4.640 -0.001 0.000 0.245 92 D C 0.927 177.119 176.300 -0.179 0.000 1.196 92 D CA -0.060 53.874 54.000 -0.109 0.000 0.962 92 D CB 0.934 41.668 40.800 -0.109 0.000 1.127 92 D HN 0.548 nan 8.370 nan 0.000 0.471 93 A N 0.454 123.184 122.820 -0.151 0.000 1.892 93 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 93 A C 2.174 179.627 177.584 -0.217 0.000 1.188 93 A CA 1.824 53.771 52.037 -0.149 0.000 0.631 93 A CB -1.170 17.793 19.000 -0.060 0.000 0.822 93 A HN 0.455 nan 8.150 nan 0.000 0.447 94 V N -0.037 119.682 119.914 -0.327 0.000 2.295 94 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 94 V C 2.571 178.324 176.094 -0.568 0.000 1.049 94 V CA 2.210 64.142 62.300 -0.612 0.000 1.024 94 V CB -0.863 30.455 31.823 -0.841 0.000 0.648 94 V HN 0.528 nan 8.190 nan 0.000 0.447 95 R N -0.360 119.874 120.500 -0.443 0.000 2.152 95 R HA -0.089 4.250 4.340 -0.001 0.000 0.232 95 R C 2.488 178.633 176.300 -0.258 0.000 1.117 95 R CA 0.997 56.877 56.100 -0.367 0.000 0.981 95 R CB -0.316 29.855 30.300 -0.216 0.000 0.870 95 R HN 0.469 nan 8.270 nan 0.000 0.451 96 R N -0.100 120.234 120.500 -0.278 0.000 2.092 96 R HA -0.095 4.244 4.340 -0.001 0.000 0.231 96 R C 2.307 178.544 176.300 -0.106 0.000 1.119 96 R CA 1.368 57.284 56.100 -0.306 0.000 0.970 96 R CB -0.263 29.712 30.300 -0.541 0.000 0.864 96 R HN 0.244 nan 8.270 nan 0.000 0.440 97 C N -0.231 118.972 119.300 -0.162 0.000 2.425 97 C HA -0.052 4.407 4.460 -0.001 0.000 0.277 97 C C 2.848 177.745 174.990 -0.154 0.000 1.280 97 C CA 0.721 59.684 59.018 -0.092 0.000 1.744 97 C CB -0.879 26.856 27.740 -0.009 0.000 1.989 97 C HN 0.589 nan 8.230 nan 0.000 0.491 98 A N 0.036 122.640 122.820 -0.360 0.000 1.933 98 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 98 A C 2.029 179.441 177.584 -0.286 0.000 1.175 98 A CA 1.605 53.310 52.037 -0.552 0.000 0.628 98 A CB -0.565 17.585 19.000 -1.416 0.000 0.814 98 A HN 0.499 nan 8.150 nan 0.000 0.444 99 L N -0.151 121.046 121.223 -0.044 0.000 2.109 99 L HA -0.003 4.336 4.340 -0.001 0.000 0.207 99 L C 2.169 179.116 176.870 0.129 0.000 1.086 99 L CA 1.447 56.422 54.840 0.225 0.000 0.760 99 L CB -0.364 41.894 42.059 0.332 0.000 0.910 99 L HN 0.430 nan 8.230 nan 0.000 0.437 100 I N -0.384 120.254 120.570 0.113 0.000 2.286 100 I HA -0.287 3.882 4.170 -0.001 0.000 0.248 100 I C 2.340 178.504 176.117 0.078 0.000 1.115 100 I CA 1.227 62.580 61.300 0.088 0.000 1.392 100 I CB -0.612 37.424 38.000 0.060 0.000 1.065 100 I HN 0.429 nan 8.210 nan 0.000 0.418 101 N N 1.558 120.278 118.700 0.034 0.000 2.069 101 N HA -0.209 4.530 4.740 -0.001 0.000 0.191 101 N C 1.949 177.542 175.510 0.137 0.000 1.031 101 N CA 1.860 54.947 53.050 0.063 0.000 0.852 101 N CB -0.112 38.398 38.487 0.038 0.000 1.018 101 N HN 0.288 nan 8.380 nan 0.000 0.423 102 M N -0.103 119.534 119.600 0.061 0.000 2.175 102 M HA -0.107 4.373 4.480 -0.001 0.000 0.264 102 M C 2.184 178.450 176.300 -0.057 0.000 1.063 102 M CA 0.917 56.173 55.300 -0.074 0.000 1.119 102 M CB -0.045 32.401 32.600 -0.257 0.000 1.377 102 M HN -0.045 nan 8.290 nan 0.000 0.415 103 V N -0.230 119.689 119.914 0.008 0.000 2.427 103 V HA -0.251 3.868 4.120 -0.001 0.000 0.248 103 V C 2.071 178.211 176.094 0.076 0.000 1.051 103 V CA 1.664 63.969 62.300 0.010 0.000 1.048 103 V CB -0.720 31.109 31.823 0.011 0.000 0.666 103 V HN 0.373 nan 8.190 nan 0.000 0.456 104 F N 0.714 120.661 119.950 -0.004 0.000 2.134 104 F HA -0.234 4.292 4.527 -0.002 0.000 0.299 104 F C 2.566 178.395 175.800 0.049 0.000 1.097 104 F CA 2.393 60.414 58.000 0.035 0.000 1.264 104 F CB -0.138 38.902 39.000 0.066 0.000 1.001 104 F HN 0.125 nan 8.300 nan 0.000 0.479 105 Q N 0.113 120.107 119.800 0.324 0.000 2.083 105 Q HA -0.166 4.173 4.340 -0.001 0.000 0.198 105 Q C 1.989 178.038 176.000 0.082 0.000 0.969 105 Q CA 1.853 57.797 55.803 0.235 0.000 0.838 105 Q CB -0.103 28.816 28.738 0.301 0.000 0.900 105 Q HN 0.630 nan 8.270 nan 0.000 0.436 106 M N -2.133 117.471 119.600 0.007 0.000 2.333 106 M HA 0.384 4.864 4.480 -0.001 0.000 0.257 106 M C 0.413 176.688 176.300 -0.042 0.000 1.078 106 M CA 0.541 55.826 55.300 -0.025 0.000 1.005 106 M CB 1.107 33.663 32.600 -0.075 0.000 1.444 106 M HN 0.104 nan 8.290 nan 0.000 0.496 107 G N 2.158 110.923 108.800 -0.058 0.000 2.731 107 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.686 107 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.686 107 G C -0.015 174.853 174.900 -0.054 0.000 1.395 107 G CA 0.144 45.208 45.100 -0.061 0.000 0.870 107 G HN 0.643 nan 8.290 nan 0.000 0.591 108 E N -0.285 119.888 120.200 -0.046 0.000 2.070 108 E HA -0.199 4.150 4.350 -0.001 0.000 0.197 108 E C 2.507 179.092 176.600 -0.026 0.000 1.004 108 E CA 2.297 58.675 56.400 -0.037 0.000 0.805 108 E CB -0.236 29.443 29.700 -0.034 0.000 0.744 108 E HN 0.652 nan 8.360 nan 0.000 0.451 109 T N -0.189 114.355 114.554 -0.016 0.000 2.708 109 T HA -0.123 4.226 4.350 -0.001 0.000 0.266 109 T C 1.675 176.390 174.700 0.025 0.000 1.037 109 T CA 1.225 63.327 62.100 0.003 0.000 1.146 109 T CB -0.667 68.203 68.868 0.002 0.000 0.865 109 T HN 0.434 nan 8.240 nan 0.000 0.435 110 G N 1.208 110.020 108.800 0.019 0.000 2.459 110 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.217 110 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.217 110 G C 1.713 176.649 174.900 0.060 0.000 1.183 110 G CA 1.046 46.182 45.100 0.061 0.000 0.776 110 G HN 0.439 nan 8.290 nan 0.000 0.552 111 V N 1.718 121.569 119.914 -0.105 0.000 2.343 111 V HA -0.122 3.997 4.120 -0.001 0.000 0.247 111 V C 3.307 179.387 176.094 -0.023 0.000 1.051 111 V CA 1.898 64.057 62.300 -0.234 0.000 1.036 111 V CB -0.956 30.719 31.823 -0.246 0.000 0.654 111 V HN 0.472 nan 8.190 nan 0.000 0.451 112 A N 0.589 123.417 122.820 0.014 0.000 2.125 112 A HA -0.044 4.275 4.320 -0.001 0.000 0.219 112 A C 2.195 179.834 177.584 0.092 0.000 1.156 112 A CA 1.552 53.614 52.037 0.043 0.000 0.671 112 A CB -0.826 18.187 19.000 0.022 0.000 0.794 112 A HN 0.574 nan 8.150 nan 0.000 0.459 113 G N -2.135 106.758 108.800 0.155 0.000 2.920 113 G HA2 0.165 4.125 3.960 -0.001 0.000 0.208 113 G HA3 0.165 4.125 3.960 -0.001 0.000 0.208 113 G C 0.465 175.486 174.900 0.201 0.000 1.159 113 G CA -0.171 45.022 45.100 0.156 0.000 0.784 113 G HN 0.475 nan 8.290 nan 0.000 0.535 114 F N 1.842 121.772 119.950 -0.034 0.000 2.871 114 F HA 0.155 4.681 4.527 -0.003 0.000 0.317 114 F C 2.013 177.791 175.800 -0.037 0.000 1.193 114 F CA -0.685 57.294 58.000 -0.036 0.000 1.311 114 F CB 0.039 39.001 39.000 -0.062 0.000 1.380 114 F HN -0.034 nan 8.300 nan 0.000 0.557 115 T N -0.050 114.558 114.554 0.090 0.000 2.594 115 T HA -0.301 4.048 4.350 -0.001 0.000 0.266 115 T C 1.957 176.672 174.700 0.024 0.000 1.070 115 T CA 1.970 64.095 62.100 0.042 0.000 1.166 115 T CB -0.145 68.732 68.868 0.015 0.000 0.862 115 T HN 0.407 nan 8.240 nan 0.000 0.436 116 N N 0.768 119.472 118.700 0.007 0.000 2.120 116 N HA -0.027 4.712 4.740 -0.001 0.000 0.188 116 N C 2.249 177.758 175.510 -0.001 0.000 1.024 116 N CA 1.092 54.138 53.050 -0.007 0.000 0.852 116 N CB -0.632 37.841 38.487 -0.023 0.000 1.003 116 N HN 0.277 nan 8.380 nan 0.000 0.424 117 S N 1.362 117.080 115.700 0.030 0.000 2.368 117 S HA 0.021 4.490 4.470 -0.001 0.000 0.225 117 S C 2.159 176.744 174.600 -0.024 0.000 1.030 117 S CA 0.648 58.863 58.200 0.025 0.000 0.999 117 S CB -0.255 63.018 63.200 0.122 0.000 0.844 117 S HN 0.240 nan 8.310 nan 0.000 0.459 118 L N 0.846 122.072 121.223 0.005 0.000 2.083 118 L HA -0.099 4.240 4.340 -0.001 0.000 0.209 118 L C 2.733 179.586 176.870 -0.027 0.000 1.083 118 L CA 1.264 56.093 54.840 -0.018 0.000 0.752 118 L CB -0.457 41.609 42.059 0.013 0.000 0.899 118 L HN 0.242 nan 8.230 nan 0.000 0.433 119 R N 0.208 120.693 120.500 -0.024 0.000 2.081 119 R HA -0.142 4.197 4.340 -0.001 0.000 0.235 119 R C 2.344 178.604 176.300 -0.067 0.000 1.131 119 R CA 1.444 57.522 56.100 -0.037 0.000 0.960 119 R CB -0.105 30.176 30.300 -0.031 0.000 0.856 119 R HN 0.297 nan 8.270 nan 0.000 0.436 120 M N 0.239 119.796 119.600 -0.072 0.000 2.175 120 M HA -0.153 4.326 4.480 -0.001 0.000 0.264 120 M C 2.194 178.399 176.300 -0.158 0.000 1.063 120 M CA 1.454 56.689 55.300 -0.108 0.000 1.119 120 M CB -0.132 32.422 32.600 -0.077 0.000 1.377 120 M HN 0.170 nan 8.290 nan 0.000 0.415 121 L N -0.336 120.824 121.223 -0.104 0.000 2.017 121 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 121 L C 2.649 179.462 176.870 -0.095 0.000 1.073 121 L CA 1.449 56.260 54.840 -0.049 0.000 0.745 121 L CB -0.661 41.386 42.059 -0.020 0.000 0.894 121 L HN 0.389 nan 8.230 nan 0.000 0.432 122 Q N -0.043 119.719 119.800 -0.063 0.000 2.170 122 Q HA -0.242 4.098 4.340 -0.001 0.000 0.203 122 Q C 1.898 177.823 176.000 -0.126 0.000 0.976 122 Q CA 1.384 57.157 55.803 -0.051 0.000 0.858 122 Q CB 0.110 28.834 28.738 -0.024 0.000 0.907 122 Q HN 0.552 nan 8.270 nan 0.000 0.433 123 Q N -0.190 119.502 119.800 -0.180 0.000 2.444 123 Q HA 0.013 4.352 4.340 -0.001 0.000 0.206 123 Q C -0.400 175.374 176.000 -0.378 0.000 0.948 123 Q CA 0.205 55.879 55.803 -0.216 0.000 0.946 123 Q CB 0.383 29.020 28.738 -0.169 0.000 1.027 123 Q HN 0.210 nan 8.270 nan 0.000 0.513 124 K N 0.198 120.208 120.400 -0.650 0.000 3.129 124 K HA -0.202 4.117 4.320 -0.001 0.000 0.273 124 K C -0.543 175.241 176.600 -1.361 0.000 1.123 124 K CA 0.536 56.014 56.287 -1.348 0.000 0.800 124 K CB -1.211 30.789 32.500 -0.834 0.000 1.238 124 K HN 0.226 nan 8.250 nan 0.000 0.492 125 R N 0.376 120.383 120.500 -0.821 0.000 3.570 125 R HA 0.102 4.441 4.340 -0.001 0.000 0.233 125 R C 0.694 176.842 176.300 -0.253 0.000 1.492 125 R CA -0.352 55.479 56.100 -0.448 0.000 1.504 125 R CB -0.169 29.985 30.300 -0.243 0.000 1.314 125 R HN 0.270 nan 8.270 nan 0.000 0.687 126 W N 1.016 122.317 121.300 0.000 0.000 2.315 126 W HA -0.303 4.357 4.660 0.000 0.000 0.323 126 W C 2.254 178.785 176.519 0.021 0.000 1.233 126 W CA 1.006 58.361 57.345 0.017 0.000 1.267 126 W CB -0.274 29.206 29.460 0.033 0.000 1.160 126 W HN 0.478 nan 8.180 nan 0.000 0.474 127 A N 0.746 123.695 122.820 0.215 0.000 1.902 127 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 127 A C 2.064 179.697 177.584 0.081 0.000 1.181 127 A CA 2.472 54.587 52.037 0.131 0.000 0.623 127 A CB -1.306 17.747 19.000 0.087 0.000 0.818 127 A HN 0.264 nan 8.150 nan 0.000 0.443 128 A N -0.407 122.437 122.820 0.040 0.000 1.968 128 A HA 0.266 4.585 4.320 -0.001 0.000 0.217 128 A C 2.431 180.030 177.584 0.025 0.000 1.169 128 A CA 1.720 53.765 52.037 0.014 0.000 0.638 128 A CB -0.821 18.167 19.000 -0.020 0.000 0.812 128 A HN 0.993 nan 8.150 nan 0.000 0.446 129 A N 0.024 122.870 122.820 0.044 0.000 1.933 129 A HA 0.178 4.497 4.320 -0.001 0.000 0.218 129 A C 2.466 180.099 177.584 0.081 0.000 1.175 129 A CA 1.901 53.964 52.037 0.043 0.000 0.628 129 A CB -0.905 18.124 19.000 0.049 0.000 0.814 129 A HN 0.982 nan 8.150 nan 0.000 0.444 130 A N -0.632 122.262 122.820 0.122 0.000 1.902 130 A HA 0.005 4.324 4.320 -0.001 0.000 0.217 130 A C 2.224 179.852 177.584 0.074 0.000 1.181 130 A CA 1.772 53.892 52.037 0.138 0.000 0.623 130 A CB -0.844 18.245 19.000 0.148 0.000 0.818 130 A HN 0.366 nan 8.150 nan 0.000 0.443 131 V N 0.971 120.909 119.914 0.040 0.000 2.358 131 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 131 V C 2.491 178.574 176.094 -0.017 0.000 1.047 131 V CA 2.052 64.347 62.300 -0.008 0.000 1.035 131 V CB -0.858 30.961 31.823 -0.006 0.000 0.658 131 V HN 0.737 nan 8.190 nan 0.000 0.452 132 N N 0.271 118.978 118.700 0.012 0.000 2.106 132 N HA -0.128 4.611 4.740 -0.001 0.000 0.188 132 N C 1.934 177.481 175.510 0.061 0.000 1.029 132 N CA 1.407 54.465 53.050 0.013 0.000 0.848 132 N CB -0.082 38.413 38.487 0.014 0.000 1.007 132 N HN 0.406 nan 8.380 nan 0.000 0.423 133 L N 0.987 122.299 121.223 0.148 0.000 2.129 133 L HA -0.162 4.177 4.340 -0.001 0.000 0.212 133 L C 2.513 179.581 176.870 0.330 0.000 1.087 133 L CA 1.324 56.374 54.840 0.350 0.000 0.757 133 L CB -0.402 41.921 42.059 0.440 0.000 0.896 133 L HN 0.200 nan 8.230 nan 0.000 0.434 134 A N -0.560 122.269 122.820 0.015 0.000 2.121 134 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 134 A C 1.300 178.687 177.584 -0.328 0.000 1.154 134 A CA 0.848 52.609 52.037 -0.460 0.000 0.679 134 A CB -0.253 18.249 19.000 -0.829 0.000 0.795 134 A HN 0.283 nan 8.150 nan 0.000 0.458 135 K N 1.682 122.024 120.400 -0.097 0.000 2.333 135 K HA 0.274 4.593 4.320 -0.001 0.000 0.241 135 K C -0.654 175.951 176.600 0.008 0.000 1.193 135 K CA 0.214 56.471 56.287 -0.049 0.000 1.142 135 K CB -0.037 32.430 32.500 -0.054 0.000 1.731 135 K HN 0.489 nan 8.250 nan 0.000 0.344 136 S N -0.989 114.779 115.700 0.112 0.000 2.565 136 S HA 0.275 4.744 4.470 -0.001 0.000 0.269 136 S C 0.530 175.281 174.600 0.251 0.000 1.153 136 S CA -1.146 57.150 58.200 0.160 0.000 0.835 136 S CB 1.987 65.387 63.200 0.333 0.000 1.122 136 S HN 0.489 nan 8.310 nan 0.000 0.462 137 R N -0.130 120.499 120.500 0.214 0.000 2.091 137 R HA -0.128 4.211 4.340 -0.001 0.000 0.238 137 R C 1.873 178.353 176.300 0.300 0.000 1.136 137 R CA 2.133 58.359 56.100 0.211 0.000 0.959 137 R CB -0.512 29.894 30.300 0.177 0.000 0.856 137 R HN 0.798 nan 8.270 nan 0.000 0.437 138 W N 0.709 122.142 121.300 0.221 0.000 2.302 138 W HA -0.329 4.331 4.660 0.000 0.000 0.320 138 W C 1.924 178.572 176.519 0.215 0.000 1.241 138 W CA 2.079 59.569 57.345 0.242 0.000 1.264 138 W CB -1.056 28.627 29.460 0.372 0.000 1.154 138 W HN 0.213 nan 8.180 nan 0.000 0.483 139 Y N 1.505 121.833 120.300 0.046 0.000 2.181 139 Y HA -0.253 4.296 4.550 -0.001 0.000 0.288 139 Y C 2.202 178.023 175.900 -0.132 0.000 1.146 139 Y CA 2.765 60.729 58.100 -0.227 0.000 1.164 139 Y CB -1.001 37.444 38.460 -0.026 0.000 0.982 139 Y HN 0.045 nan 8.280 nan 0.000 0.515 140 N N -0.677 118.094 118.700 0.119 0.000 2.244 140 N HA -0.171 4.569 4.740 -0.001 0.000 0.183 140 N C 1.656 177.127 175.510 -0.065 0.000 1.016 140 N CA 1.234 54.300 53.050 0.027 0.000 0.866 140 N CB -0.056 38.498 38.487 0.112 0.000 0.980 140 N HN 0.343 nan 8.380 nan 0.000 0.430 141 Q N -0.392 119.386 119.800 -0.037 0.000 2.096 141 Q HA 0.046 4.386 4.340 -0.001 0.000 0.197 141 Q C 0.486 176.423 176.000 -0.105 0.000 0.964 141 Q CA 1.118 56.898 55.803 -0.039 0.000 0.838 141 Q CB -0.196 28.562 28.738 0.033 0.000 0.906 141 Q HN 0.416 nan 8.270 nan 0.000 0.444 142 T N -1.565 112.873 114.554 -0.194 0.000 3.327 142 T HA 0.317 4.667 4.350 -0.001 0.000 0.373 142 T C -2.340 172.120 174.700 -0.399 0.000 1.589 142 T CA -1.624 60.343 62.100 -0.221 0.000 1.497 142 T CB 1.461 70.249 68.868 -0.133 0.000 1.032 142 T HN -0.093 nan 8.240 nan 0.000 0.640 143 P HA -0.065 nan 4.420 nan 0.000 0.217 143 P C 1.266 178.283 177.300 -0.472 0.000 1.150 143 P CA 0.993 63.687 63.100 -0.677 0.000 0.832 143 P CB 0.220 31.556 31.700 -0.607 0.000 0.787 144 N N -0.178 118.348 118.700 -0.290 0.000 2.142 144 N HA -0.132 4.607 4.740 -0.001 0.000 0.186 144 N C 1.983 177.382 175.510 -0.187 0.000 1.023 144 N CA 0.953 53.881 53.050 -0.203 0.000 0.852 144 N CB -0.694 37.706 38.487 -0.146 0.000 0.998 144 N HN 0.204 nan 8.380 nan 0.000 0.424 145 R N 0.892 121.288 120.500 -0.173 0.000 2.066 145 R HA 0.029 4.368 4.340 -0.001 0.000 0.232 145 R C 1.994 178.214 176.300 -0.133 0.000 1.131 145 R CA 1.391 57.437 56.100 -0.091 0.000 0.955 145 R CB -0.286 30.013 30.300 -0.002 0.000 0.851 145 R HN 0.118 nan 8.270 nan 0.000 0.432 146 A N 1.343 123.914 122.820 -0.415 0.000 1.940 146 A HA -0.186 4.133 4.320 -0.001 0.000 0.219 146 A C 2.055 179.506 177.584 -0.222 0.000 1.176 146 A CA 1.746 53.350 52.037 -0.720 0.000 0.631 146 A CB -0.394 17.768 19.000 -1.396 0.000 0.814 146 A HN 0.399 nan 8.150 nan 0.000 0.446 147 K N -0.731 119.580 120.400 -0.149 0.000 2.097 147 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 147 K C 2.333 178.940 176.600 0.011 0.000 1.049 147 K CA 1.301 57.595 56.287 0.011 0.000 0.933 147 K CB -0.153 32.333 32.500 -0.025 0.000 0.717 147 K HN 0.420 nan 8.250 nan 0.000 0.442 148 R N 0.258 120.721 120.500 -0.061 0.000 2.081 148 R HA -0.096 4.243 4.340 -0.001 0.000 0.235 148 R C 2.277 178.627 176.300 0.083 0.000 1.131 148 R CA 1.273 57.304 56.100 -0.115 0.000 0.960 148 R CB -0.476 29.595 30.300 -0.381 0.000 0.856 148 R HN 0.028 nan 8.270 nan 0.000 0.436 149 V N 1.608 121.638 119.914 0.193 0.000 2.307 149 V HA -0.227 3.892 4.120 -0.001 0.000 0.245 149 V C 2.335 178.574 176.094 0.242 0.000 1.045 149 V CA 1.679 64.136 62.300 0.261 0.000 1.024 149 V CB -0.406 31.689 31.823 0.454 0.000 0.651 149 V HN 0.248 nan 8.190 nan 0.000 0.449 150 I N 0.117 120.907 120.570 0.366 0.000 2.208 150 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 150 I C 2.523 178.793 176.117 0.255 0.000 1.097 150 I CA 2.021 63.561 61.300 0.400 0.000 1.363 150 I CB -0.650 37.550 38.000 0.333 0.000 1.051 150 I HN 0.316 nan 8.210 nan 0.000 0.413 151 T N -0.196 114.446 114.554 0.147 0.000 2.867 151 T HA -0.140 4.209 4.350 -0.001 0.000 0.268 151 T C 1.871 176.589 174.700 0.029 0.000 1.057 151 T CA 1.834 63.982 62.100 0.080 0.000 1.136 151 T CB -0.294 68.599 68.868 0.041 0.000 0.874 151 T HN 0.393 nan 8.240 nan 0.000 0.466 152 T N 1.485 116.043 114.554 0.007 0.000 2.746 152 T HA -0.013 4.337 4.350 -0.001 0.000 0.267 152 T C 1.577 176.138 174.700 -0.233 0.000 1.039 152 T CA 1.059 63.070 62.100 -0.149 0.000 1.142 152 T CB -0.516 68.245 68.868 -0.177 0.000 0.866 152 T HN 0.394 nan 8.240 nan 0.000 0.444 153 F N 0.868 120.769 119.950 -0.081 0.000 2.186 153 F HA 0.021 4.548 4.527 -0.001 0.000 0.299 153 F C 2.835 178.507 175.800 -0.212 0.000 1.090 153 F CA 0.718 58.639 58.000 -0.131 0.000 1.307 153 F CB -0.058 38.971 39.000 0.049 0.000 1.019 153 F HN -0.052 nan 8.300 nan 0.000 0.489 154 R N 0.111 120.687 120.500 0.126 0.000 2.066 154 R HA -0.154 4.185 4.340 -0.001 0.000 0.232 154 R C 2.267 178.514 176.300 -0.089 0.000 1.131 154 R CA 2.079 58.232 56.100 0.089 0.000 0.955 154 R CB -0.491 29.884 30.300 0.124 0.000 0.851 154 R HN 0.349 nan 8.270 nan 0.000 0.432 155 T N -4.245 110.230 114.554 -0.131 0.000 3.040 155 T HA 0.162 4.511 4.350 -0.001 0.000 0.252 155 T C 1.257 175.785 174.700 -0.286 0.000 1.064 155 T CA 0.717 62.719 62.100 -0.164 0.000 1.110 155 T CB 0.599 69.416 68.868 -0.084 0.000 0.921 155 T HN 0.421 nan 8.240 nan 0.000 0.480 156 G N 1.582 110.155 108.800 -0.380 0.000 2.143 156 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.248 156 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.248 156 G C 0.248 174.919 174.900 -0.382 0.000 0.991 156 G CA 0.881 45.715 45.100 -0.442 0.000 0.689 156 G HN 1.283 nan 8.290 nan 0.000 0.522 157 T N -4.651 109.711 114.554 -0.320 0.000 2.858 157 T HA 0.592 4.941 4.350 -0.001 0.000 0.285 157 T C 0.431 174.968 174.700 -0.271 0.000 1.052 157 T CA -0.417 61.519 62.100 -0.274 0.000 1.009 157 T CB 1.269 70.080 68.868 -0.095 0.000 1.241 157 T HN 0.306 nan 8.240 nan 0.000 0.542 158 W N 0.317 121.616 121.300 -0.001 0.000 3.388 158 W HA 0.238 4.897 4.660 -0.001 0.000 0.324 158 W C 0.985 177.567 176.519 0.105 0.000 1.250 158 W CA -0.598 56.783 57.345 0.060 0.000 1.809 158 W CB 0.076 29.550 29.460 0.024 0.000 1.083 158 W HN 0.733 nan 8.180 nan 0.000 0.685 159 D N 1.004 121.534 120.400 0.218 0.000 2.149 159 D HA -0.250 4.389 4.640 -0.001 0.000 0.194 159 D C 2.238 178.610 176.300 0.120 0.000 1.001 159 D CA 1.934 56.019 54.000 0.141 0.000 0.849 159 D CB -0.634 40.206 40.800 0.066 0.000 0.939 159 D HN 0.186 nan 8.370 nan 0.000 0.449 160 A N -0.677 122.206 122.820 0.106 0.000 2.125 160 A HA -0.162 4.158 4.320 -0.001 0.000 0.219 160 A C 1.389 178.851 177.584 -0.204 0.000 1.156 160 A CA 0.960 52.958 52.037 -0.066 0.000 0.671 160 A CB -0.578 18.331 19.000 -0.152 0.000 0.794 160 A HN 0.318 nan 8.150 nan 0.000 0.459 161 Y N -0.774 119.592 120.300 0.110 0.000 2.467 161 Y HA 0.271 4.820 4.550 -0.001 0.000 0.250 161 Y C 0.953 176.875 175.900 0.037 0.000 1.155 161 Y CA -0.004 58.144 58.100 0.079 0.000 1.249 161 Y CB 0.403 38.933 38.460 0.117 0.000 1.146 161 Y HN 0.123 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.499 120.400 0.165 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.344 56.287 0.096 0.000 0.838 162 K CB 0.000 32.558 32.500 0.096 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543