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 150l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEILRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.984 176.300 -0.526 0.000 1.140 1 M CA 0.000 54.877 55.300 -0.705 0.000 0.988 1 M CB 0.000 31.549 32.600 -1.753 0.000 1.302 2 N N 2.701 121.173 118.700 -0.380 0.000 2.402 2 N HA 0.578 5.318 4.740 0.000 0.000 0.294 2 N C 0.369 175.761 175.510 -0.197 0.000 1.203 2 N CA -0.911 52.020 53.050 -0.200 0.000 0.838 2 N CB 0.946 39.398 38.487 -0.058 0.000 1.306 2 N HN 0.608 nan 8.380 nan 0.000 0.510 3 I N 0.007 120.548 120.570 -0.048 0.000 2.145 3 I HA -0.210 3.960 4.170 0.000 0.000 0.244 3 I C 1.713 177.889 176.117 0.097 0.000 1.075 3 I CA 1.468 62.773 61.300 0.010 0.000 1.332 3 I CB -0.330 37.718 38.000 0.081 0.000 1.033 3 I HN 0.677 nan 8.210 nan 0.000 0.410 4 F N 1.499 121.485 119.950 0.060 0.000 2.091 4 F HA -0.316 4.211 4.527 0.000 0.000 0.299 4 F C 2.324 177.935 175.800 -0.314 0.000 1.103 4 F CA 2.305 60.220 58.000 -0.142 0.000 1.228 4 F CB -0.312 38.624 39.000 -0.106 0.000 0.984 4 F HN 0.161 nan 8.300 nan 0.000 0.477 5 E N 0.392 120.544 120.200 -0.081 0.000 2.077 5 E HA -0.218 4.132 4.350 0.000 0.000 0.193 5 E C 2.287 178.683 176.600 -0.340 0.000 0.989 5 E CA 1.663 57.940 56.400 -0.206 0.000 0.800 5 E CB -0.322 29.258 29.700 -0.199 0.000 0.746 5 E HN 0.381 nan 8.360 nan 0.000 0.452 6 I N 0.843 121.148 120.570 -0.441 0.000 2.113 6 I HA -0.242 3.928 4.170 0.000 0.000 0.238 6 I C 2.421 178.344 176.117 -0.324 0.000 1.070 6 I CA 1.367 62.344 61.300 -0.539 0.000 1.332 6 I CB -1.030 36.551 38.000 -0.698 0.000 1.044 6 I HN 0.152 nan 8.210 nan 0.000 0.402 7 L N 0.525 121.542 121.223 -0.344 0.000 2.131 7 L HA -0.188 4.152 4.340 0.000 0.000 0.210 7 L C 2.821 179.471 176.870 -0.367 0.000 1.092 7 L CA 1.238 55.875 54.840 -0.338 0.000 0.759 7 L CB -0.582 41.234 42.059 -0.405 0.000 0.903 7 L HN 0.310 nan 8.230 nan 0.000 0.435 8 R N 0.741 120.915 120.500 -0.542 0.000 2.090 8 R HA -0.119 4.221 4.340 0.000 0.000 0.228 8 R C 2.182 178.345 176.300 -0.228 0.000 1.110 8 R CA 1.266 57.081 56.100 -0.475 0.000 0.973 8 R CB -0.355 29.556 30.300 -0.648 0.000 0.869 8 R HN 0.221 nan 8.270 nan 0.000 0.440 9 I N 1.614 122.082 120.570 -0.170 0.000 2.127 9 I HA -0.282 3.888 4.170 0.000 0.000 0.241 9 I C 1.635 177.757 176.117 0.008 0.000 1.075 9 I CA 1.661 62.940 61.300 -0.035 0.000 1.334 9 I CB -0.254 37.798 38.000 0.087 0.000 1.040 9 I HN 0.247 nan 8.210 nan 0.000 0.405 10 D N 0.133 120.551 120.400 0.031 0.000 2.149 10 D HA -0.122 4.518 4.640 0.000 0.000 0.201 10 D C 2.121 178.454 176.300 0.055 0.000 0.972 10 D CA 1.105 55.150 54.000 0.075 0.000 0.835 10 D CB -0.083 40.798 40.800 0.135 0.000 0.966 10 D HN 0.391 nan 8.370 nan 0.000 0.476 11 E N 0.004 120.217 120.200 0.021 0.000 2.307 11 E HA 0.258 4.608 4.350 0.000 0.000 0.195 11 E C 1.223 177.859 176.600 0.059 0.000 0.975 11 E CA 0.488 56.938 56.400 0.085 0.000 0.878 11 E CB 1.031 30.835 29.700 0.174 0.000 0.845 11 E HN 0.193 nan 8.360 nan 0.000 0.488 12 G N 1.462 110.246 108.800 -0.027 0.000 2.712 12 G HA2 -0.123 3.837 3.960 0.000 0.000 0.683 12 G HA3 -0.123 3.837 3.960 0.000 0.000 0.683 12 G C -1.438 173.425 174.900 -0.061 0.000 1.320 12 G CA -0.414 44.656 45.100 -0.051 0.000 0.847 12 G HN 0.080 nan 8.290 nan 0.000 0.553 13 L N 0.717 121.896 121.223 -0.074 0.000 2.404 13 L HA 0.830 5.170 4.340 0.000 0.000 0.272 13 L C -0.109 176.744 176.870 -0.029 0.000 0.980 13 L CA -0.991 53.821 54.840 -0.046 0.000 0.836 13 L CB 1.369 43.385 42.059 -0.072 0.000 1.238 13 L HN 0.759 nan 8.230 nan 0.000 0.408 14 R N 6.053 126.580 120.500 0.046 0.000 2.532 14 R HA 0.457 4.797 4.340 0.000 0.000 0.297 14 R C 0.091 176.461 176.300 0.118 0.000 0.984 14 R CA -0.660 55.465 56.100 0.042 0.000 0.884 14 R CB 1.805 32.086 30.300 -0.032 0.000 1.182 14 R HN 0.683 nan 8.270 nan 0.000 0.442 15 L N 1.515 122.784 121.223 0.076 0.000 2.591 15 L HA 0.136 4.476 4.340 0.000 0.000 0.228 15 L C 0.638 177.567 176.870 0.099 0.000 1.133 15 L CA 0.583 55.472 54.840 0.083 0.000 0.880 15 L CB -0.475 41.617 42.059 0.055 0.000 1.033 15 L HN 0.395 nan 8.230 nan 0.000 0.450 16 K N 0.136 120.615 120.400 0.132 0.000 2.435 16 K HA 0.516 4.836 4.320 0.000 0.000 0.251 16 K C -0.559 176.179 176.600 0.231 0.000 0.954 16 K CA -0.958 55.414 56.287 0.142 0.000 0.820 16 K CB 2.227 34.792 32.500 0.108 0.000 1.292 16 K HN -0.194 nan 8.250 nan 0.000 0.436 17 I N 2.794 123.476 120.570 0.187 0.000 2.919 17 I HA -0.107 4.064 4.170 0.000 0.000 0.303 17 I C -0.394 175.932 176.117 0.349 0.000 1.221 17 I CA 0.541 61.971 61.300 0.217 0.000 1.444 17 I CB -0.349 37.712 38.000 0.102 0.000 1.331 17 I HN 0.657 nan 8.210 nan 0.000 0.572 18 Y N 4.396 124.841 120.300 0.242 0.000 2.597 18 Y HA 0.568 5.118 4.550 0.000 0.000 0.340 18 Y C -1.205 174.751 175.900 0.094 0.000 1.097 18 Y CA -1.609 56.592 58.100 0.169 0.000 1.037 18 Y CB 0.952 39.466 38.460 0.091 0.000 1.305 18 Y HN 0.275 nan 8.280 nan 0.000 0.463 19 K N 3.414 123.793 120.400 -0.035 0.000 2.258 19 K HA 0.160 4.480 4.320 0.000 0.000 0.284 19 K C -0.598 175.972 176.600 -0.050 0.000 1.051 19 K CA -0.557 55.591 56.287 -0.231 0.000 0.923 19 K CB 0.665 33.010 32.500 -0.258 0.000 1.046 19 K HN 0.852 nan 8.250 nan 0.000 0.474 20 D N 1.233 121.548 120.400 -0.142 0.000 2.403 20 D HA -0.030 4.610 4.640 0.000 0.000 0.278 20 D C 1.023 177.309 176.300 -0.024 0.000 1.230 20 D CA -0.238 53.776 54.000 0.022 0.000 1.062 20 D CB -0.172 40.636 40.800 0.014 0.000 1.119 20 D HN 0.504 nan 8.370 nan 0.000 0.557 21 T N -2.344 112.212 114.554 0.003 0.000 2.849 21 T HA -0.150 4.200 4.350 0.000 0.000 0.270 21 T C 1.168 175.791 174.700 -0.130 0.000 1.066 21 T CA 1.217 63.294 62.100 -0.039 0.000 1.130 21 T CB -0.349 68.514 68.868 -0.009 0.000 0.864 21 T HN 0.533 nan 8.240 nan 0.000 0.481 22 E N 0.731 120.786 120.200 -0.241 0.000 2.463 22 E HA 0.347 4.697 4.350 0.000 0.000 0.193 22 E C 1.339 177.523 176.600 -0.692 0.000 1.041 22 E CA 0.101 56.222 56.400 -0.466 0.000 0.879 22 E CB 0.231 29.586 29.700 -0.575 0.000 0.997 22 E HN 0.651 nan 8.360 nan 0.000 0.478 23 G N 1.314 109.836 108.800 -0.463 0.000 2.141 23 G HA2 -0.257 3.703 3.960 0.000 0.000 0.242 23 G HA3 -0.257 3.703 3.960 0.000 0.000 0.242 23 G C -0.354 174.299 174.900 -0.413 0.000 0.982 23 G CA -0.172 44.683 45.100 -0.408 0.000 0.662 23 G HN 0.152 nan 8.290 nan 0.000 0.527 24 Y N -0.158 120.034 120.300 -0.180 0.000 2.323 24 Y HA 0.627 5.177 4.550 0.000 0.000 0.331 24 Y C 0.672 176.423 175.900 -0.248 0.000 1.092 24 Y CA -2.101 55.892 58.100 -0.177 0.000 1.150 24 Y CB 0.524 38.924 38.460 -0.101 0.000 1.200 24 Y HN 0.166 nan 8.280 nan 0.000 0.472 25 Y N 1.668 122.000 120.300 0.053 0.000 2.465 25 Y HA 0.303 4.853 4.550 0.000 0.000 0.331 25 Y C 0.716 176.528 175.900 -0.148 0.000 1.102 25 Y CA 0.409 58.462 58.100 -0.078 0.000 1.358 25 Y CB 0.502 38.944 38.460 -0.030 0.000 1.213 25 Y HN 0.533 nan 8.280 nan 0.000 0.525 26 T N 4.417 118.862 114.554 -0.182 0.000 2.864 26 T HA 0.713 5.063 4.350 0.000 0.000 0.289 26 T C -1.315 173.300 174.700 -0.142 0.000 1.082 26 T CA -0.793 61.167 62.100 -0.234 0.000 1.009 26 T CB 1.979 70.557 68.868 -0.483 0.000 1.234 26 T HN 0.499 nan 8.240 nan 0.000 0.526 27 I N 0.050 120.670 120.570 0.084 0.000 2.753 27 I HA 0.493 4.663 4.170 0.000 0.000 0.291 27 I C 0.279 176.558 176.117 0.270 0.000 1.425 27 I CA 0.324 61.763 61.300 0.231 0.000 1.039 27 I CB 1.273 39.381 38.000 0.180 0.000 1.349 27 I HN 0.954 nan 8.210 nan 0.000 0.430 28 G N 6.538 115.496 108.800 0.263 0.000 2.509 28 G HA2 -0.222 3.738 3.960 0.000 0.000 0.256 28 G HA3 -0.222 3.738 3.960 0.000 0.000 0.256 28 G C -0.359 174.666 174.900 0.208 0.000 1.152 28 G CA 0.037 45.260 45.100 0.204 0.000 0.951 28 G HN 0.676 nan 8.290 nan 0.000 0.559 29 I N 2.646 123.344 120.570 0.214 0.000 2.377 29 I HA 0.479 4.649 4.170 0.000 0.000 0.282 29 I C 1.382 177.742 176.117 0.405 0.000 1.091 29 I CA 0.726 62.145 61.300 0.199 0.000 1.207 29 I CB 0.407 38.407 38.000 0.001 0.000 1.429 29 I HN 1.954 nan 8.210 nan 0.000 0.491 30 G N 3.405 112.415 108.800 0.351 0.000 2.155 30 G HA2 -0.342 3.619 3.960 0.000 0.000 0.257 30 G HA3 -0.342 3.619 3.960 0.000 0.000 0.257 30 G C 0.231 175.251 174.900 0.199 0.000 0.983 30 G CA 0.071 45.363 45.100 0.320 0.000 0.676 30 G HN 0.716 nan 8.290 nan 0.000 0.528 31 H N -0.332 118.818 119.070 0.133 0.000 2.878 31 H HA 0.504 5.060 4.556 0.000 0.000 0.290 31 H C 0.606 175.939 175.328 0.010 0.000 1.065 31 H CA -0.405 55.672 56.048 0.048 0.000 1.477 31 H CB 0.577 30.387 29.762 0.079 0.000 1.484 31 H HN 0.391 nan 8.280 nan 0.000 0.504 32 L N 6.126 127.117 121.223 -0.388 0.000 2.361 32 L HA 0.128 4.468 4.340 0.000 0.000 0.278 32 L C -0.097 176.607 176.870 -0.277 0.000 1.113 32 L CA 0.202 54.885 54.840 -0.263 0.000 0.849 32 L CB 0.301 42.209 42.059 -0.252 0.000 1.155 32 L HN 0.832 nan 8.230 nan 0.000 0.452 33 L N 3.233 124.408 121.223 -0.081 0.000 2.145 33 L HA 0.232 4.572 4.340 0.000 0.000 0.201 33 L C 0.852 177.701 176.870 -0.035 0.000 1.075 33 L CA 0.877 55.709 54.840 -0.015 0.000 0.773 33 L CB -0.001 42.092 42.059 0.057 0.000 0.936 33 L HN 0.808 nan 8.230 nan 0.000 0.451 34 T N -2.052 112.496 114.554 -0.009 0.000 2.830 34 T HA 0.203 4.553 4.350 0.000 0.000 0.322 34 T C -0.578 174.102 174.700 -0.033 0.000 1.501 34 T CA -0.687 61.397 62.100 -0.027 0.000 1.036 34 T CB 1.491 70.372 68.868 0.021 0.000 1.379 34 T HN -0.006 nan 8.240 nan 0.000 0.493 35 K N 1.209 121.546 120.400 -0.105 0.000 2.374 35 K HA 0.292 4.612 4.320 0.000 0.000 0.196 35 K C 0.366 177.039 176.600 0.122 0.000 1.023 35 K CA -0.229 56.001 56.287 -0.096 0.000 1.103 35 K CB 0.537 32.816 32.500 -0.370 0.000 0.848 35 K HN 0.319 nan 8.250 nan 0.000 0.528 36 S N 2.774 118.540 115.700 0.110 0.000 2.565 36 S HA 0.170 4.640 4.470 0.000 0.000 0.274 36 S C -2.316 172.403 174.600 0.198 0.000 1.309 36 S CA -1.141 57.133 58.200 0.122 0.000 1.043 36 S CB 0.897 64.141 63.200 0.075 0.000 0.939 36 S HN 0.078 nan 8.310 nan 0.000 0.504 37 P HA 0.124 nan 4.420 nan 0.000 0.241 37 P C -0.947 176.478 177.300 0.208 0.000 1.760 37 P CA 0.023 63.237 63.100 0.190 0.000 1.081 37 P CB -0.555 31.207 31.700 0.105 0.000 1.975 38 S N 2.467 118.327 115.700 0.267 0.000 2.614 38 S HA 0.190 4.660 4.470 0.000 0.000 0.259 38 S C 0.513 175.050 174.600 -0.105 0.000 1.118 38 S CA -0.726 57.530 58.200 0.093 0.000 1.065 38 S CB 0.501 63.730 63.200 0.048 0.000 1.121 38 S HN 0.113 nan 8.310 nan 0.000 0.458 39 L N 3.361 124.456 121.223 -0.212 0.000 2.127 39 L HA -0.122 4.218 4.340 0.000 0.000 0.211 39 L C 1.960 178.679 176.870 -0.252 0.000 1.089 39 L CA 1.309 55.879 54.840 -0.451 0.000 0.757 39 L CB -0.412 41.491 42.059 -0.259 0.000 0.899 39 L HN 0.706 nan 8.230 nan 0.000 0.434 40 N N 0.453 119.074 118.700 -0.130 0.000 2.039 40 N HA -0.192 4.548 4.740 0.000 0.000 0.193 40 N C 1.843 177.301 175.510 -0.086 0.000 1.044 40 N CA 1.670 54.668 53.050 -0.086 0.000 0.847 40 N CB -0.519 37.941 38.487 -0.045 0.000 1.030 40 N HN 0.338 nan 8.380 nan 0.000 0.422 41 A N 1.351 124.129 122.820 -0.071 0.000 1.892 41 A HA -0.070 4.250 4.320 0.000 0.000 0.218 41 A C 2.446 179.986 177.584 -0.073 0.000 1.188 41 A CA 2.399 54.405 52.037 -0.052 0.000 0.631 41 A CB -1.062 17.923 19.000 -0.024 0.000 0.822 41 A HN 0.368 nan 8.150 nan 0.000 0.447 42 A N 0.077 122.814 122.820 -0.139 0.000 1.873 42 A HA -0.251 4.069 4.320 0.000 0.000 0.218 42 A C 2.101 179.618 177.584 -0.111 0.000 1.193 42 A CA 2.073 54.014 52.037 -0.160 0.000 0.629 42 A CB -0.580 18.165 19.000 -0.424 0.000 0.826 42 A HN 0.598 nan 8.150 nan 0.000 0.447 43 K N 0.265 120.587 120.400 -0.130 0.000 2.147 43 K HA -0.123 4.197 4.320 0.000 0.000 0.205 43 K C 2.339 178.914 176.600 -0.042 0.000 1.049 43 K CA 1.615 57.856 56.287 -0.077 0.000 0.936 43 K CB -0.258 32.199 32.500 -0.072 0.000 0.722 43 K HN 0.686 nan 8.250 nan 0.000 0.446 44 S N 0.994 116.669 115.700 -0.041 0.000 2.414 44 S HA -0.055 4.415 4.470 0.000 0.000 0.227 44 S C 1.865 176.459 174.600 -0.011 0.000 1.022 44 S CA 0.494 58.680 58.200 -0.023 0.000 0.958 44 S CB 0.012 63.199 63.200 -0.022 0.000 0.797 44 S HN 0.131 nan 8.310 nan 0.000 0.493 45 E N 1.357 121.551 120.200 -0.011 0.000 2.077 45 E HA -0.059 4.291 4.350 0.000 0.000 0.193 45 E C 2.046 178.664 176.600 0.031 0.000 0.989 45 E CA 0.989 57.395 56.400 0.010 0.000 0.800 45 E CB -0.591 29.114 29.700 0.009 0.000 0.746 45 E HN 0.521 nan 8.360 nan 0.000 0.452 46 L N 1.834 123.071 121.223 0.024 0.000 2.042 46 L HA -0.195 4.145 4.340 0.000 0.000 0.210 46 L C 1.529 178.408 176.870 0.014 0.000 1.076 46 L CA 1.989 56.848 54.840 0.032 0.000 0.749 46 L CB -0.519 41.557 42.059 0.028 0.000 0.893 46 L HN -0.087 nan 8.230 nan 0.000 0.432 47 D N -0.094 120.308 120.400 0.005 0.000 2.097 47 D HA -0.188 4.452 4.640 0.000 0.000 0.195 47 D C 2.157 178.459 176.300 0.003 0.000 0.989 47 D CA 1.572 55.573 54.000 0.001 0.000 0.827 47 D CB -0.134 40.664 40.800 -0.003 0.000 0.966 47 D HN 0.411 nan 8.370 nan 0.000 0.456 48 K N 0.541 120.944 120.400 0.005 0.000 2.152 48 K HA -0.048 4.272 4.320 0.000 0.000 0.206 48 K C 2.037 178.642 176.600 0.008 0.000 1.048 48 K CA 1.123 57.414 56.287 0.007 0.000 0.933 48 K CB -0.030 32.475 32.500 0.009 0.000 0.721 48 K HN 0.056 nan 8.250 nan 0.000 0.447 49 A N 1.604 124.432 122.820 0.012 0.000 1.840 49 A HA -0.104 4.216 4.320 0.000 0.000 0.214 49 A C 2.101 179.672 177.584 -0.022 0.000 1.198 49 A CA 1.021 53.056 52.037 -0.003 0.000 0.608 49 A CB -0.327 18.667 19.000 -0.010 0.000 0.839 49 A HN 0.040 nan 8.150 nan 0.000 0.443 50 I N -1.353 119.207 120.570 -0.018 0.000 2.133 50 I HA -0.027 4.143 4.170 0.000 0.000 0.238 50 I C 2.147 178.260 176.117 -0.007 0.000 1.074 50 I CA 2.107 63.399 61.300 -0.014 0.000 1.342 50 I CB -1.676 36.320 38.000 -0.006 0.000 1.053 50 I HN 0.587 nan 8.210 nan 0.000 0.404 51 G N 0.949 109.747 108.800 -0.003 0.000 2.260 51 G HA2 -0.165 3.795 3.960 0.000 0.000 0.179 51 G HA3 -0.165 3.795 3.960 0.000 0.000 0.179 51 G C 0.548 175.447 174.900 -0.001 0.000 1.002 51 G CA 0.165 45.264 45.100 -0.002 0.000 0.677 51 G HN 0.532 nan 8.290 nan 0.000 0.486 52 R N 0.190 120.690 120.500 0.000 0.000 2.960 52 R HA 0.610 4.950 4.340 0.000 0.000 0.249 52 R C -0.402 175.899 176.300 0.001 0.000 1.192 52 R CA -0.198 55.903 56.100 0.001 0.000 1.035 52 R CB 0.494 30.796 30.300 0.003 0.000 1.234 52 R HN 0.316 nan 8.270 nan 0.000 0.493 53 N N 0.045 118.745 118.700 0.001 0.000 2.462 53 N HA 0.203 4.944 4.740 0.000 0.000 0.242 53 N C -0.304 175.208 175.510 0.002 0.000 1.010 53 N CA -0.879 52.171 53.050 0.000 0.000 0.939 53 N CB 1.335 39.822 38.487 -0.001 0.000 1.127 53 N HN 0.624 nan 8.380 nan 0.000 0.509 54 C N 1.417 120.719 119.300 0.003 0.000 3.019 54 C HA 0.364 4.824 4.460 0.000 0.000 0.295 54 C C 0.838 175.832 174.990 0.007 0.000 1.256 54 C CA -0.666 58.356 59.018 0.008 0.000 1.706 54 C CB -1.698 26.050 27.740 0.013 0.000 2.153 54 C HN 0.976 nan 8.230 nan 0.000 0.618 55 N N 0.914 119.615 118.700 0.001 0.000 2.714 55 N HA -0.090 4.650 4.740 0.000 0.000 0.253 55 N C 0.809 176.322 175.510 0.004 0.000 1.024 55 N CA 1.216 54.265 53.050 -0.001 0.000 0.726 55 N CB -1.233 37.254 38.487 0.000 0.000 0.908 55 N HN 0.995 nan 8.380 nan 0.000 0.542 56 G N -1.838 106.963 108.800 0.002 0.000 2.203 56 G HA2 -0.222 3.738 3.960 0.000 0.000 0.263 56 G HA3 -0.222 3.738 3.960 0.000 0.000 0.263 56 G C -0.094 174.828 174.900 0.036 0.000 1.012 56 G CA 0.450 45.557 45.100 0.012 0.000 0.749 56 G HN 0.785 nan 8.290 nan 0.000 0.512 57 V N 1.210 121.143 119.914 0.032 0.000 2.686 57 V HA 0.760 4.880 4.120 0.000 0.000 0.306 57 V C 0.346 176.462 176.094 0.038 0.000 1.065 57 V CA -0.387 61.937 62.300 0.040 0.000 0.894 57 V CB 2.003 33.846 31.823 0.034 0.000 1.004 57 V HN 0.735 nan 8.190 nan 0.000 0.424 58 I N 1.579 122.177 120.570 0.047 0.000 3.108 58 I HA 0.918 5.088 4.170 0.000 0.000 0.312 58 I C -0.055 176.088 176.117 0.043 0.000 1.095 58 I CA -0.574 60.752 61.300 0.043 0.000 1.000 58 I CB 2.760 40.790 38.000 0.050 0.000 1.229 58 I HN 0.592 nan 8.210 nan 0.000 0.454 59 T N -0.758 113.819 114.554 0.038 0.000 2.948 59 T HA 0.381 4.731 4.350 0.000 0.000 0.285 59 T C 0.715 175.443 174.700 0.046 0.000 1.019 59 T CA -0.905 61.216 62.100 0.035 0.000 1.013 59 T CB 1.923 70.805 68.868 0.024 0.000 1.117 59 T HN 0.629 nan 8.240 nan 0.000 0.533 60 K N 0.176 120.602 120.400 0.042 0.000 2.152 60 K HA -0.181 4.139 4.320 0.000 0.000 0.206 60 K C 1.431 178.064 176.600 0.055 0.000 1.048 60 K CA 1.576 57.896 56.287 0.054 0.000 0.933 60 K CB -0.256 32.265 32.500 0.035 0.000 0.721 60 K HN 0.615 nan 8.250 nan 0.000 0.447 61 D N 0.716 121.137 120.400 0.035 0.000 2.077 61 D HA -0.139 4.501 4.640 0.000 0.000 0.196 61 D C 1.840 178.168 176.300 0.048 0.000 0.986 61 D CA 1.282 55.299 54.000 0.027 0.000 0.829 61 D CB 0.123 40.932 40.800 0.015 0.000 0.983 61 D HN 0.223 nan 8.370 nan 0.000 0.453 62 E N 0.720 120.946 120.200 0.044 0.000 2.085 62 E HA -0.196 4.154 4.350 0.000 0.000 0.194 62 E C 2.193 178.835 176.600 0.070 0.000 0.994 62 E CA 1.138 57.564 56.400 0.044 0.000 0.801 62 E CB -0.485 29.233 29.700 0.029 0.000 0.743 62 E HN 0.283 nan 8.360 nan 0.000 0.453 63 A N 1.662 124.538 122.820 0.093 0.000 1.948 63 A HA -0.254 4.066 4.320 0.000 0.000 0.220 63 A C 2.084 179.803 177.584 0.224 0.000 1.177 63 A CA 1.819 53.938 52.037 0.137 0.000 0.636 63 A CB -0.513 18.566 19.000 0.132 0.000 0.815 63 A HN 0.284 nan 8.150 nan 0.000 0.449 64 E N -0.846 119.484 120.200 0.217 0.000 2.112 64 E HA -0.116 4.234 4.350 0.000 0.000 0.190 64 E C 2.097 178.848 176.600 0.253 0.000 0.979 64 E CA 0.782 57.361 56.400 0.298 0.000 0.814 64 E CB -0.049 29.727 29.700 0.126 0.000 0.762 64 E HN 0.580 nan 8.360 nan 0.000 0.460 65 K N 0.651 121.133 120.400 0.137 0.000 2.026 65 K HA -0.145 4.175 4.320 0.000 0.000 0.208 65 K C 2.204 178.860 176.600 0.093 0.000 1.048 65 K CA 0.822 57.164 56.287 0.091 0.000 0.929 65 K CB -0.071 32.454 32.500 0.042 0.000 0.713 65 K HN 0.134 nan 8.250 nan 0.000 0.439 66 L N 0.173 121.444 121.223 0.080 0.000 1.989 66 L HA -0.223 4.117 4.340 0.000 0.000 0.211 66 L C 2.455 179.402 176.870 0.129 0.000 1.071 66 L CA 1.438 56.282 54.840 0.007 0.000 0.749 66 L CB -0.536 41.470 42.059 -0.089 0.000 0.890 66 L HN 0.208 nan 8.230 nan 0.000 0.431 67 F N 1.201 121.228 119.950 0.128 0.000 2.120 67 F HA -0.289 4.238 4.527 0.000 0.000 0.300 67 F C 2.128 178.060 175.800 0.221 0.000 1.095 67 F CA 2.141 60.279 58.000 0.231 0.000 1.249 67 F CB -0.572 38.580 39.000 0.253 0.000 0.995 67 F HN 0.144 nan 8.300 nan 0.000 0.480 68 N N -0.429 118.310 118.700 0.064 0.000 2.120 68 N HA -0.219 4.521 4.740 0.000 0.000 0.188 68 N C 1.742 177.208 175.510 -0.073 0.000 1.024 68 N CA 1.305 54.318 53.050 -0.063 0.000 0.852 68 N CB -0.243 38.271 38.487 0.044 0.000 1.003 68 N HN 0.471 nan 8.380 nan 0.000 0.424 69 Q N 0.443 120.233 119.800 -0.017 0.000 2.167 69 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 69 Q C 1.092 177.083 176.000 -0.016 0.000 0.970 69 Q CA 0.984 56.778 55.803 -0.015 0.000 0.855 69 Q CB 0.201 28.937 28.738 -0.004 0.000 0.911 69 Q HN 0.320 nan 8.270 nan 0.000 0.438 70 D N -0.464 119.938 120.400 0.004 0.000 2.097 70 D HA -0.128 4.512 4.640 0.000 0.000 0.195 70 D C 1.811 178.131 176.300 0.033 0.000 0.989 70 D CA 1.053 55.063 54.000 0.017 0.000 0.827 70 D CB -0.065 40.795 40.800 0.100 0.000 0.966 70 D HN 0.062 nan 8.370 nan 0.000 0.456 71 V N 1.340 121.250 119.914 -0.007 0.000 2.548 71 V HA -0.152 3.968 4.120 0.000 0.000 0.249 71 V C 1.699 177.780 176.094 -0.022 0.000 1.055 71 V CA 1.335 63.634 62.300 -0.001 0.000 1.065 71 V CB -0.327 31.331 31.823 -0.275 0.000 0.681 71 V HN 0.042 nan 8.190 nan 0.000 0.462 72 D N 0.871 121.241 120.400 -0.050 0.000 2.117 72 D HA -0.116 4.524 4.640 0.000 0.000 0.197 72 D C 2.251 178.532 176.300 -0.032 0.000 0.987 72 D CA 1.660 55.639 54.000 -0.036 0.000 0.829 72 D CB -0.278 40.503 40.800 -0.031 0.000 0.961 72 D HN 0.433 nan 8.370 nan 0.000 0.460 73 A N 1.033 123.836 122.820 -0.029 0.000 1.898 73 A HA -0.010 4.310 4.320 0.000 0.000 0.216 73 A C 2.288 179.849 177.584 -0.038 0.000 1.181 73 A CA 2.143 54.158 52.037 -0.035 0.000 0.620 73 A CB -0.765 18.211 19.000 -0.041 0.000 0.819 73 A HN 0.227 nan 8.150 nan 0.000 0.442 74 A N -0.389 122.421 122.820 -0.017 0.000 1.841 74 A HA -0.089 4.231 4.320 0.000 0.000 0.216 74 A C 2.214 179.776 177.584 -0.038 0.000 1.199 74 A CA 2.038 54.078 52.037 0.006 0.000 0.621 74 A CB -1.318 17.755 19.000 0.121 0.000 0.835 74 A HN 0.477 nan 8.150 nan 0.000 0.445 75 V N 0.015 119.899 119.914 -0.049 0.000 2.278 75 V HA -0.337 3.783 4.120 0.000 0.000 0.251 75 V C 2.704 178.710 176.094 -0.146 0.000 1.062 75 V CA 2.569 64.791 62.300 -0.130 0.000 1.038 75 V CB -0.830 30.941 31.823 -0.088 0.000 0.646 75 V HN 0.543 nan 8.190 nan 0.000 0.447 76 R N -0.369 120.079 120.500 -0.086 0.000 2.148 76 R HA -0.056 4.284 4.340 0.000 0.000 0.227 76 R C 2.366 178.620 176.300 -0.076 0.000 1.103 76 R CA 1.073 57.128 56.100 -0.075 0.000 0.983 76 R CB -0.660 29.612 30.300 -0.047 0.000 0.874 76 R HN 0.630 nan 8.270 nan 0.000 0.451 77 G N 1.333 110.090 108.800 -0.072 0.000 2.484 77 G HA2 -0.257 3.703 3.960 0.000 0.000 0.215 77 G HA3 -0.257 3.703 3.960 0.000 0.000 0.215 77 G C 1.368 176.223 174.900 -0.075 0.000 1.219 77 G CA 0.758 45.821 45.100 -0.060 0.000 0.791 77 G HN 0.145 nan 8.290 nan 0.000 0.550 78 I N 0.671 121.172 120.570 -0.114 0.000 2.145 78 I HA -0.237 3.933 4.170 0.000 0.000 0.244 78 I C 2.776 178.806 176.117 -0.145 0.000 1.075 78 I CA 0.983 62.195 61.300 -0.146 0.000 1.332 78 I CB -0.238 37.593 38.000 -0.282 0.000 1.033 78 I HN 0.127 nan 8.210 nan 0.000 0.410 79 L N 0.338 121.449 121.223 -0.187 0.000 2.131 79 L HA -0.202 4.138 4.340 0.000 0.000 0.210 79 L C 2.702 179.544 176.870 -0.047 0.000 1.092 79 L CA 1.457 56.230 54.840 -0.112 0.000 0.759 79 L CB -0.630 41.363 42.059 -0.109 0.000 0.903 79 L HN 0.387 nan 8.230 nan 0.000 0.435 80 R N -0.016 120.457 120.500 -0.046 0.000 2.240 80 R HA -0.032 4.308 4.340 0.000 0.000 0.203 80 R C 0.939 177.229 176.300 -0.017 0.000 1.011 80 R CA 0.287 56.371 56.100 -0.026 0.000 1.007 80 R CB -0.172 30.112 30.300 -0.027 0.000 0.911 80 R HN 0.203 nan 8.270 nan 0.000 0.468 81 N N 0.730 119.418 118.700 -0.020 0.000 2.434 81 N HA 0.097 4.837 4.740 0.000 0.000 0.272 81 N C 0.358 175.871 175.510 0.006 0.000 1.040 81 N CA 0.386 53.432 53.050 -0.007 0.000 0.956 81 N CB 1.860 40.343 38.487 -0.006 0.000 1.108 81 N HN 0.249 nan 8.380 nan 0.000 0.481 82 A N 4.670 127.495 122.820 0.009 0.000 1.972 82 A HA -0.133 4.187 4.320 0.000 0.000 0.219 82 A C 1.838 179.435 177.584 0.020 0.000 1.169 82 A CA 1.394 53.440 52.037 0.014 0.000 0.635 82 A CB -0.047 18.958 19.000 0.010 0.000 0.810 82 A HN 0.808 nan 8.150 nan 0.000 0.446 83 K N -0.654 119.759 120.400 0.021 0.000 2.242 83 K HA 0.255 4.575 4.320 0.000 0.000 0.200 83 K C 1.672 178.295 176.600 0.039 0.000 1.050 83 K CA 0.553 56.857 56.287 0.027 0.000 0.981 83 K CB -0.103 32.413 32.500 0.028 0.000 0.795 83 K HN 0.402 nan 8.250 nan 0.000 0.477 84 L N 0.937 122.185 121.223 0.040 0.000 2.095 84 L HA -0.050 4.290 4.340 0.000 0.000 0.204 84 L C 2.457 179.385 176.870 0.097 0.000 1.080 84 L CA 0.878 55.754 54.840 0.059 0.000 0.759 84 L CB -0.388 41.690 42.059 0.032 0.000 0.914 84 L HN 0.071 nan 8.230 nan 0.000 0.439 85 K N 0.838 121.283 120.400 0.074 0.000 2.032 85 K HA -0.197 4.123 4.320 0.000 0.000 0.218 85 K C -0.606 176.082 176.600 0.147 0.000 1.054 85 K CA 2.095 58.449 56.287 0.111 0.000 0.941 85 K CB -1.080 31.460 32.500 0.067 0.000 0.720 85 K HN 0.121 nan 8.250 nan 0.000 0.449 86 P HA -0.144 nan 4.420 nan 0.000 0.216 86 P C 1.326 178.674 177.300 0.080 0.000 1.150 86 P CA 1.202 64.345 63.100 0.071 0.000 0.837 86 P CB -0.039 31.686 31.700 0.042 0.000 0.786 87 V N -0.994 118.977 119.914 0.094 0.000 2.244 87 V HA -0.258 3.862 4.120 0.000 0.000 0.244 87 V C 2.501 178.682 176.094 0.144 0.000 1.042 87 V CA 1.759 64.115 62.300 0.093 0.000 1.006 87 V CB -1.733 30.132 31.823 0.071 0.000 0.641 87 V HN -0.026 nan 8.190 nan 0.000 0.446 88 Y N 1.615 121.948 120.300 0.056 0.000 2.114 88 Y HA -0.306 4.244 4.550 0.000 0.000 0.282 88 Y C 2.341 178.280 175.900 0.065 0.000 1.165 88 Y CA 2.209 60.351 58.100 0.071 0.000 1.148 88 Y CB -0.480 38.016 38.460 0.060 0.000 0.972 88 Y HN 0.281 nan 8.280 nan 0.000 0.504 89 D N -0.911 119.550 120.400 0.102 0.000 2.263 89 D HA -0.136 4.504 4.640 0.000 0.000 0.208 89 D C 2.263 178.542 176.300 -0.034 0.000 0.971 89 D CA 1.487 55.496 54.000 0.015 0.000 0.867 89 D CB -0.213 40.644 40.800 0.096 0.000 0.929 89 D HN 0.534 nan 8.370 nan 0.000 0.492 90 S N -1.185 114.510 115.700 -0.008 0.000 2.503 90 S HA 0.115 4.585 4.470 0.000 0.000 0.215 90 S C 1.040 175.651 174.600 0.019 0.000 1.003 90 S CA -0.347 57.856 58.200 0.006 0.000 0.910 90 S CB 0.181 63.394 63.200 0.022 0.000 0.790 90 S HN 0.020 nan 8.310 nan 0.000 0.514 91 L N 3.024 124.250 121.223 0.006 0.000 2.475 91 L HA 0.323 4.663 4.340 0.000 0.000 0.253 91 L C 0.792 177.647 176.870 -0.025 0.000 1.198 91 L CA -0.555 54.319 54.840 0.056 0.000 0.814 91 L CB 0.293 42.405 42.059 0.088 0.000 1.134 91 L HN 0.412 nan 8.230 nan 0.000 0.478 92 D N 0.273 120.663 120.400 -0.016 0.000 2.506 92 D HA 0.177 4.817 4.640 0.000 0.000 0.272 92 D C 0.664 176.915 176.300 -0.082 0.000 1.214 92 D CA -0.166 53.799 54.000 -0.058 0.000 1.067 92 D CB 1.208 41.969 40.800 -0.065 0.000 1.117 92 D HN 0.530 nan 8.370 nan 0.000 0.578 93 A N 0.009 122.789 122.820 -0.066 0.000 1.972 93 A HA -0.066 4.254 4.320 0.000 0.000 0.219 93 A C 2.264 179.827 177.584 -0.035 0.000 1.169 93 A CA 1.123 53.139 52.037 -0.036 0.000 0.635 93 A CB -0.742 18.263 19.000 0.008 0.000 0.810 93 A HN 0.385 nan 8.150 nan 0.000 0.446 94 V N -0.344 119.489 119.914 -0.135 0.000 2.407 94 V HA -0.166 3.954 4.120 0.000 0.000 0.245 94 V C 2.554 178.460 176.094 -0.313 0.000 1.041 94 V CA 1.849 63.961 62.300 -0.313 0.000 1.040 94 V CB -0.690 30.799 31.823 -0.557 0.000 0.671 94 V HN 0.508 nan 8.190 nan 0.000 0.455 95 R N -0.275 120.099 120.500 -0.210 0.000 2.115 95 R HA -0.083 4.257 4.340 0.000 0.000 0.230 95 R C 2.488 178.826 176.300 0.063 0.000 1.111 95 R CA 1.127 57.185 56.100 -0.071 0.000 0.976 95 R CB -0.277 30.037 30.300 0.024 0.000 0.870 95 R HN 0.403 nan 8.270 nan 0.000 0.445 96 R N -0.243 120.274 120.500 0.029 0.000 2.115 96 R HA -0.088 4.252 4.340 0.000 0.000 0.230 96 R C 2.255 178.654 176.300 0.165 0.000 1.111 96 R CA 1.086 57.237 56.100 0.085 0.000 0.976 96 R CB -0.211 30.045 30.300 -0.073 0.000 0.870 96 R HN 0.232 nan 8.270 nan 0.000 0.445 97 C N -0.456 118.910 119.300 0.110 0.000 2.440 97 C HA -0.016 4.444 4.460 0.000 0.000 0.278 97 C C 2.793 177.834 174.990 0.085 0.000 1.295 97 C CA 0.806 59.919 59.018 0.158 0.000 1.738 97 C CB -0.701 27.224 27.740 0.307 0.000 1.987 97 C HN 0.613 nan 8.230 nan 0.000 0.492 98 A N -0.242 122.530 122.820 -0.080 0.000 1.972 98 A HA -0.138 4.182 4.320 0.000 0.000 0.219 98 A C 1.997 179.501 177.584 -0.134 0.000 1.169 98 A CA 1.531 53.391 52.037 -0.295 0.000 0.635 98 A CB -0.540 17.887 19.000 -0.955 0.000 0.810 98 A HN 0.518 nan 8.150 nan 0.000 0.446 99 L N -0.165 121.127 121.223 0.114 0.000 2.027 99 L HA -0.039 4.301 4.340 0.000 0.000 0.206 99 L C 2.240 179.216 176.870 0.178 0.000 1.074 99 L CA 1.597 56.611 54.840 0.290 0.000 0.745 99 L CB -0.368 41.921 42.059 0.382 0.000 0.898 99 L HN 0.415 nan 8.230 nan 0.000 0.433 100 I N -0.025 120.653 120.570 0.181 0.000 2.264 100 I HA -0.340 3.830 4.170 0.000 0.000 0.248 100 I C 2.300 178.498 176.117 0.135 0.000 1.111 100 I CA 1.370 62.755 61.300 0.143 0.000 1.382 100 I CB -0.476 37.610 38.000 0.143 0.000 1.060 100 I HN 0.486 nan 8.210 nan 0.000 0.418 101 N N 1.377 120.141 118.700 0.106 0.000 2.084 101 N HA -0.180 4.560 4.740 0.000 0.000 0.190 101 N C 1.921 177.533 175.510 0.170 0.000 1.030 101 N CA 1.704 54.821 53.050 0.111 0.000 0.849 101 N CB -0.115 38.428 38.487 0.093 0.000 1.012 101 N HN 0.280 nan 8.380 nan 0.000 0.423 102 M N -0.203 119.457 119.600 0.101 0.000 2.159 102 M HA -0.115 4.365 4.480 0.000 0.000 0.263 102 M C 2.199 178.511 176.300 0.019 0.000 1.063 102 M CA 1.053 56.346 55.300 -0.011 0.000 1.110 102 M CB -0.272 32.175 32.600 -0.255 0.000 1.374 102 M HN -0.080 nan 8.290 nan 0.000 0.411 103 V N 0.020 119.973 119.914 0.065 0.000 2.343 103 V HA -0.251 3.869 4.120 0.000 0.000 0.247 103 V C 2.173 178.334 176.094 0.113 0.000 1.051 103 V CA 1.839 64.177 62.300 0.063 0.000 1.036 103 V CB -0.767 31.085 31.823 0.050 0.000 0.654 103 V HN 0.339 nan 8.190 nan 0.000 0.451 104 F N 0.600 120.563 119.950 0.022 0.000 2.095 104 F HA -0.277 4.250 4.527 0.000 0.000 0.298 104 F C 2.652 178.489 175.800 0.063 0.000 1.104 104 F CA 2.511 60.537 58.000 0.043 0.000 1.232 104 F CB -0.154 38.888 39.000 0.071 0.000 0.987 104 F HN 0.143 nan 8.300 nan 0.000 0.475 105 Q N 0.130 120.138 119.800 0.346 0.000 2.020 105 Q HA -0.184 4.156 4.340 0.000 0.000 0.198 105 Q C 2.002 178.083 176.000 0.134 0.000 0.974 105 Q CA 1.919 57.879 55.803 0.262 0.000 0.829 105 Q CB -0.159 28.772 28.738 0.322 0.000 0.894 105 Q HN 0.600 nan 8.270 nan 0.000 0.433 106 M N -1.811 117.841 119.600 0.088 0.000 2.371 106 M HA 0.391 4.871 4.480 0.000 0.000 0.246 106 M C 0.386 176.706 176.300 0.034 0.000 1.103 106 M CA 0.600 55.938 55.300 0.064 0.000 1.010 106 M CB 1.080 33.721 32.600 0.067 0.000 1.457 106 M HN 0.155 nan 8.290 nan 0.000 0.486 107 G N 2.705 111.511 108.800 0.010 0.000 2.733 107 G HA2 -0.252 3.708 3.960 0.000 0.000 0.686 107 G HA3 -0.252 3.708 3.960 0.000 0.000 0.686 107 G C 0.061 174.965 174.900 0.006 0.000 1.373 107 G CA 0.104 45.199 45.100 -0.009 0.000 0.838 107 G HN 0.777 nan 8.290 nan 0.000 0.588 108 E N -0.515 119.682 120.200 -0.005 0.000 2.130 108 E HA -0.181 4.169 4.350 0.000 0.000 0.196 108 E C 2.076 178.685 176.600 0.016 0.000 0.998 108 E CA 2.347 58.747 56.400 0.000 0.000 0.806 108 E CB -0.259 29.432 29.700 -0.014 0.000 0.738 108 E HN 0.526 nan 8.360 nan 0.000 0.459 109 T N -0.524 114.039 114.554 0.016 0.000 2.978 109 T HA 0.060 4.410 4.350 0.000 0.000 0.262 109 T C 1.584 176.313 174.700 0.049 0.000 1.063 109 T CA 0.855 62.969 62.100 0.024 0.000 1.140 109 T CB -0.112 68.761 68.868 0.008 0.000 0.886 109 T HN 0.459 nan 8.240 nan 0.000 0.470 110 G N 0.767 109.608 108.800 0.067 0.000 2.421 110 G HA2 -0.095 3.865 3.960 0.000 0.000 0.217 110 G HA3 -0.095 3.865 3.960 0.000 0.000 0.217 110 G C 1.588 176.656 174.900 0.279 0.000 1.143 110 G CA 0.651 45.823 45.100 0.121 0.000 0.784 110 G HN 0.442 nan 8.290 nan 0.000 0.541 111 V N 1.412 121.444 119.914 0.197 0.000 2.488 111 V HA 0.004 4.124 4.120 0.000 0.000 0.246 111 V C 3.239 179.486 176.094 0.254 0.000 1.046 111 V CA 1.571 63.990 62.300 0.199 0.000 1.053 111 V CB -0.722 31.090 31.823 -0.018 0.000 0.679 111 V HN 0.407 nan 8.190 nan 0.000 0.458 112 A N 0.921 123.823 122.820 0.137 0.000 2.076 112 A HA -0.080 4.240 4.320 0.000 0.000 0.220 112 A C 2.139 179.784 177.584 0.102 0.000 1.160 112 A CA 1.710 53.804 52.037 0.095 0.000 0.653 112 A CB -0.861 18.169 19.000 0.050 0.000 0.801 112 A HN 0.577 nan 8.150 nan 0.000 0.455 113 G N -2.411 106.453 108.800 0.108 0.000 3.181 113 G HA2 0.286 4.246 3.960 0.000 0.000 0.219 113 G HA3 0.286 4.246 3.960 0.000 0.000 0.219 113 G C 0.168 175.039 174.900 -0.048 0.000 1.182 113 G CA -0.158 44.943 45.100 0.001 0.000 0.791 113 G HN 0.355 nan 8.290 nan 0.000 0.537 114 F N 1.260 121.193 119.950 -0.027 0.000 2.987 114 F HA 0.237 4.764 4.527 0.000 0.000 0.302 114 F C 1.984 177.768 175.800 -0.026 0.000 1.221 114 F CA -0.456 57.529 58.000 -0.026 0.000 1.307 114 F CB -0.045 38.927 39.000 -0.046 0.000 1.108 114 F HN -0.049 nan 8.300 nan 0.000 0.521 115 T N 0.154 114.764 114.554 0.093 0.000 2.602 115 T HA -0.361 3.989 4.350 0.000 0.000 0.264 115 T C 1.965 176.686 174.700 0.035 0.000 1.085 115 T CA 2.448 64.577 62.100 0.048 0.000 1.164 115 T CB -0.343 68.533 68.868 0.015 0.000 0.860 115 T HN 0.532 nan 8.240 nan 0.000 0.442 116 N N 0.794 119.513 118.700 0.032 0.000 2.039 116 N HA -0.090 4.650 4.740 0.000 0.000 0.193 116 N C 2.201 177.717 175.510 0.011 0.000 1.044 116 N CA 1.371 54.429 53.050 0.015 0.000 0.847 116 N CB -0.512 37.986 38.487 0.018 0.000 1.030 116 N HN 0.221 nan 8.380 nan 0.000 0.422 117 S N 1.382 117.111 115.700 0.050 0.000 2.381 117 S HA -0.107 4.363 4.470 0.000 0.000 0.230 117 S C 2.102 176.676 174.600 -0.043 0.000 1.052 117 S CA 1.046 59.264 58.200 0.029 0.000 1.068 117 S CB -0.410 62.861 63.200 0.119 0.000 0.918 117 S HN 0.248 nan 8.310 nan 0.000 0.448 118 L N 0.419 121.635 121.223 -0.011 0.000 2.083 118 L HA -0.102 4.238 4.340 0.000 0.000 0.209 118 L C 2.733 179.570 176.870 -0.055 0.000 1.083 118 L CA 1.258 56.074 54.840 -0.041 0.000 0.752 118 L CB -0.537 41.527 42.059 0.010 0.000 0.899 118 L HN 0.285 nan 8.230 nan 0.000 0.433 119 R N -0.285 120.191 120.500 -0.040 0.000 2.070 119 R HA -0.156 4.184 4.340 0.000 0.000 0.233 119 R C 2.339 178.582 176.300 -0.095 0.000 1.137 119 R CA 1.535 57.603 56.100 -0.054 0.000 0.945 119 R CB -0.258 30.018 30.300 -0.040 0.000 0.845 119 R HN 0.259 nan 8.270 nan 0.000 0.430 120 M N 0.429 119.967 119.600 -0.103 0.000 2.213 120 M HA -0.173 4.307 4.480 0.000 0.000 0.263 120 M C 2.127 178.284 176.300 -0.240 0.000 1.062 120 M CA 1.439 56.645 55.300 -0.156 0.000 1.105 120 M CB -0.133 32.392 32.600 -0.124 0.000 1.385 120 M HN 0.147 nan 8.290 nan 0.000 0.417 121 L N -0.556 120.545 121.223 -0.203 0.000 2.012 121 L HA -0.287 4.053 4.340 0.000 0.000 0.210 121 L C 2.579 179.309 176.870 -0.233 0.000 1.073 121 L CA 1.538 56.247 54.840 -0.217 0.000 0.748 121 L CB -0.647 41.282 42.059 -0.217 0.000 0.891 121 L HN 0.375 nan 8.230 nan 0.000 0.431 122 Q N -0.026 119.683 119.800 -0.151 0.000 2.045 122 Q HA -0.258 4.082 4.340 0.000 0.000 0.206 122 Q C 1.510 177.402 176.000 -0.181 0.000 0.991 122 Q CA 1.566 57.299 55.803 -0.116 0.000 0.851 122 Q CB 0.018 28.713 28.738 -0.072 0.000 0.911 122 Q HN 0.482 nan 8.270 nan 0.000 0.418 123 Q N 0.462 120.133 119.800 -0.214 0.000 2.292 123 Q HA -0.011 4.329 4.340 0.000 0.000 0.235 123 Q C -0.543 175.217 176.000 -0.401 0.000 0.910 123 Q CA -0.009 55.652 55.803 -0.237 0.000 0.952 123 Q CB 0.070 28.696 28.738 -0.187 0.000 1.089 123 Q HN 0.158 nan 8.270 nan 0.000 0.431 124 K N 0.122 120.173 120.400 -0.582 0.000 2.872 124 K HA -0.247 4.073 4.320 0.000 0.000 0.243 124 K C -0.493 175.280 176.600 -1.377 0.000 0.919 124 K CA 0.828 56.434 56.287 -1.136 0.000 0.682 124 K CB -0.673 31.498 32.500 -0.549 0.000 1.258 124 K HN 0.287 nan 8.250 nan 0.000 0.485 125 R N -0.228 119.731 120.500 -0.901 0.000 3.956 125 R HA 0.085 4.425 4.340 0.000 0.000 0.237 125 R C 0.391 176.473 176.300 -0.365 0.000 1.552 125 R CA -0.314 55.459 56.100 -0.545 0.000 1.529 125 R CB -0.219 29.914 30.300 -0.277 0.000 1.376 125 R HN 0.335 nan 8.270 nan 0.000 0.733 126 W N 0.431 121.715 121.300 -0.028 0.000 2.304 126 W HA -0.264 4.396 4.660 0.000 0.000 0.315 126 W C 1.160 177.678 176.519 -0.003 0.000 1.233 126 W CA 0.835 58.171 57.345 -0.016 0.000 1.261 126 W CB -0.217 29.251 29.460 0.012 0.000 1.150 126 W HN 0.309 nan 8.180 nan 0.000 0.494 127 D N 0.198 120.711 120.400 0.188 0.000 2.183 127 D HA -0.137 4.504 4.640 0.000 0.000 0.203 127 D C 1.878 178.214 176.300 0.060 0.000 0.969 127 D CA 1.361 55.430 54.000 0.116 0.000 0.842 127 D CB -0.616 40.241 40.800 0.095 0.000 0.957 127 D HN 0.395 nan 8.370 nan 0.000 0.484 128 E N 1.324 121.536 120.200 0.019 0.000 2.051 128 E HA -0.136 4.214 4.350 0.000 0.000 0.192 128 E C 2.190 178.794 176.600 0.007 0.000 0.991 128 E CA 1.041 57.438 56.400 -0.006 0.000 0.799 128 E CB -0.144 29.528 29.700 -0.048 0.000 0.748 128 E HN 0.195 nan 8.360 nan 0.000 0.449 129 A N 2.255 125.077 122.820 0.004 0.000 1.851 129 A HA -0.185 4.135 4.320 0.000 0.000 0.216 129 A C 2.568 180.192 177.584 0.066 0.000 1.195 129 A CA 2.327 54.368 52.037 0.007 0.000 0.622 129 A CB -1.047 17.944 19.000 -0.015 0.000 0.831 129 A HN 0.300 nan 8.150 nan 0.000 0.444 130 A N -0.721 122.167 122.820 0.113 0.000 1.896 130 A HA -0.177 4.143 4.320 0.000 0.000 0.220 130 A C 2.245 179.872 177.584 0.073 0.000 1.206 130 A CA 2.463 54.577 52.037 0.129 0.000 0.647 130 A CB -1.299 17.779 19.000 0.130 0.000 0.828 130 A HN 0.617 nan 8.150 nan 0.000 0.455 131 V N 0.676 120.616 119.914 0.043 0.000 2.490 131 V HA -0.253 3.867 4.120 0.000 0.000 0.250 131 V C 2.264 178.371 176.094 0.021 0.000 1.061 131 V CA 2.062 64.367 62.300 0.009 0.000 1.064 131 V CB -0.922 30.905 31.823 0.007 0.000 0.670 131 V HN 0.591 nan 8.190 nan 0.000 0.461 132 N N 0.044 118.777 118.700 0.056 0.000 2.173 132 N HA -0.022 4.719 4.740 0.000 0.000 0.184 132 N C 1.909 177.523 175.510 0.173 0.000 1.025 132 N CA 1.127 54.231 53.050 0.092 0.000 0.852 132 N CB -0.088 38.454 38.487 0.092 0.000 0.998 132 N HN 0.364 nan 8.380 nan 0.000 0.427 133 L N 1.334 122.681 121.223 0.207 0.000 2.051 133 L HA -0.227 4.113 4.340 0.000 0.000 0.214 133 L C 2.588 179.669 176.870 0.351 0.000 1.076 133 L CA 1.387 56.443 54.840 0.361 0.000 0.758 133 L CB -0.553 41.748 42.059 0.403 0.000 0.890 133 L HN 0.152 nan 8.230 nan 0.000 0.433 134 A N -0.157 122.693 122.820 0.049 0.000 1.902 134 A HA -0.213 4.108 4.320 0.000 0.000 0.217 134 A C 2.143 179.623 177.584 -0.172 0.000 1.181 134 A CA 1.497 53.324 52.037 -0.350 0.000 0.623 134 A CB -0.406 18.237 19.000 -0.595 0.000 0.818 134 A HN 0.317 nan 8.150 nan 0.000 0.443 135 K N 1.040 121.434 120.400 -0.011 0.000 2.664 135 K HA -0.025 4.295 4.320 0.000 0.000 0.193 135 K C 0.642 177.325 176.600 0.137 0.000 1.028 135 K CA 0.477 56.791 56.287 0.046 0.000 1.005 135 K CB -0.332 32.195 32.500 0.046 0.000 0.815 135 K HN 0.681 nan 8.250 nan 0.000 0.496 136 S N -1.136 114.719 115.700 0.258 0.000 2.707 136 S HA 0.379 4.849 4.470 0.000 0.000 0.276 136 S C 1.380 176.185 174.600 0.341 0.000 1.179 136 S CA -0.498 57.914 58.200 0.354 0.000 0.992 136 S CB 1.710 65.329 63.200 0.698 0.000 1.030 136 S HN 0.254 nan 8.310 nan 0.000 0.554 137 R N -0.234 120.452 120.500 0.311 0.000 2.073 137 R HA 0.034 4.374 4.340 0.000 0.000 0.229 137 R C 1.992 178.494 176.300 0.338 0.000 1.120 137 R CA 1.641 57.896 56.100 0.259 0.000 0.967 137 R CB -2.227 28.187 30.300 0.190 0.000 0.862 137 R HN 0.958 nan 8.270 nan 0.000 0.436 138 W N 0.206 121.655 121.300 0.247 0.000 2.342 138 W HA -0.250 4.410 4.660 0.000 0.000 0.297 138 W C 1.909 178.556 176.519 0.214 0.000 1.213 138 W CA 1.643 59.136 57.345 0.246 0.000 1.251 138 W CB -0.525 29.147 29.460 0.354 0.000 1.136 138 W HN 0.453 nan 8.180 nan 0.000 0.526 139 Y N 1.378 121.696 120.300 0.029 0.000 2.220 139 Y HA -0.123 4.427 4.550 0.000 0.000 0.291 139 Y C 2.159 177.971 175.900 -0.148 0.000 1.129 139 Y CA 2.575 60.512 58.100 -0.273 0.000 1.161 139 Y CB -0.923 37.486 38.460 -0.086 0.000 0.997 139 Y HN -0.028 nan 8.280 nan 0.000 0.522 140 N N -0.281 118.473 118.700 0.090 0.000 2.223 140 N HA -0.196 4.544 4.740 0.000 0.000 0.185 140 N C 1.734 177.199 175.510 -0.076 0.000 1.016 140 N CA 1.443 54.504 53.050 0.018 0.000 0.863 140 N CB -0.141 38.412 38.487 0.110 0.000 0.983 140 N HN 0.472 nan 8.380 nan 0.000 0.429 141 Q N -0.609 119.162 119.800 -0.048 0.000 2.302 141 Q HA 0.043 4.383 4.340 0.000 0.000 0.202 141 Q C -0.204 175.735 176.000 -0.103 0.000 0.936 141 Q CA 0.926 56.706 55.803 -0.038 0.000 0.886 141 Q CB 0.616 29.386 28.738 0.052 0.000 0.986 141 Q HN 0.345 nan 8.270 nan 0.000 0.487 142 T N -3.267 111.156 114.554 -0.218 0.000 3.816 142 T HA 0.264 4.614 4.350 0.000 0.000 0.232 142 T C -2.501 171.939 174.700 -0.433 0.000 1.125 142 T CA -1.334 60.624 62.100 -0.237 0.000 1.609 142 T CB 0.897 69.694 68.868 -0.118 0.000 0.805 142 T HN -0.050 nan 8.240 nan 0.000 0.647 143 P HA -0.135 nan 4.420 nan 0.000 0.216 143 P C 1.258 178.226 177.300 -0.553 0.000 1.150 143 P CA 1.237 63.845 63.100 -0.820 0.000 0.843 143 P CB 0.046 31.316 31.700 -0.716 0.000 0.787 144 N N -1.011 117.489 118.700 -0.334 0.000 2.142 144 N HA -0.110 4.630 4.740 0.000 0.000 0.186 144 N C 2.156 177.544 175.510 -0.205 0.000 1.023 144 N CA 0.408 53.324 53.050 -0.224 0.000 0.852 144 N CB -0.187 38.205 38.487 -0.159 0.000 0.998 144 N HN 0.008 nan 8.380 nan 0.000 0.424 145 R N 1.137 121.520 120.500 -0.195 0.000 2.062 145 R HA -0.011 4.329 4.340 0.000 0.000 0.231 145 R C 2.195 178.404 176.300 -0.151 0.000 1.136 145 R CA 1.203 57.238 56.100 -0.109 0.000 0.948 145 R CB -0.394 29.893 30.300 -0.021 0.000 0.845 145 R HN 0.155 nan 8.270 nan 0.000 0.430 146 A N 1.800 124.367 122.820 -0.421 0.000 1.892 146 A HA -0.197 4.123 4.320 0.000 0.000 0.218 146 A C 2.087 179.558 177.584 -0.189 0.000 1.188 146 A CA 1.585 53.205 52.037 -0.695 0.000 0.631 146 A CB -0.409 17.864 19.000 -1.212 0.000 0.822 146 A HN 0.203 nan 8.150 nan 0.000 0.447 147 K N -0.563 119.767 120.400 -0.116 0.000 2.097 147 K HA -0.102 4.218 4.320 0.000 0.000 0.206 147 K C 2.229 178.820 176.600 -0.016 0.000 1.049 147 K CA 1.209 57.517 56.287 0.034 0.000 0.933 147 K CB -0.297 32.226 32.500 0.039 0.000 0.717 147 K HN 0.491 nan 8.250 nan 0.000 0.442 148 R N 0.401 120.839 120.500 -0.103 0.000 2.088 148 R HA -0.114 4.226 4.340 0.000 0.000 0.232 148 R C 2.421 178.709 176.300 -0.019 0.000 1.136 148 R CA 1.407 57.383 56.100 -0.206 0.000 0.926 148 R CB -0.728 29.242 30.300 -0.551 0.000 0.837 148 R HN -0.060 nan 8.270 nan 0.000 0.429 149 V N 1.576 121.560 119.914 0.116 0.000 2.231 149 V HA -0.318 3.802 4.120 0.000 0.000 0.250 149 V C 2.315 178.462 176.094 0.089 0.000 1.058 149 V CA 2.141 64.531 62.300 0.149 0.000 1.022 149 V CB -0.427 31.590 31.823 0.323 0.000 0.640 149 V HN 0.307 nan 8.190 nan 0.000 0.445 150 I N -0.364 120.354 120.570 0.247 0.000 2.248 150 I HA -0.275 3.895 4.170 0.000 0.000 0.248 150 I C 2.429 178.673 176.117 0.211 0.000 1.107 150 I CA 2.058 63.554 61.300 0.327 0.000 1.373 150 I CB -0.490 37.682 38.000 0.287 0.000 1.055 150 I HN 0.326 nan 8.210 nan 0.000 0.418 151 T N -0.532 114.083 114.554 0.102 0.000 2.951 151 T HA -0.126 4.224 4.350 0.000 0.000 0.268 151 T C 1.876 176.570 174.700 -0.010 0.000 1.073 151 T CA 1.675 63.803 62.100 0.046 0.000 1.134 151 T CB -0.221 68.652 68.868 0.008 0.000 0.884 151 T HN 0.380 nan 8.240 nan 0.000 0.479 152 T N 1.804 116.328 114.554 -0.050 0.000 2.674 152 T HA -0.037 4.313 4.350 0.000 0.000 0.265 152 T C 1.532 176.103 174.700 -0.216 0.000 1.039 152 T CA 1.037 63.017 62.100 -0.201 0.000 1.150 152 T CB -0.435 68.276 68.868 -0.262 0.000 0.864 152 T HN 0.242 nan 8.240 nan 0.000 0.427 153 F N 1.491 121.389 119.950 -0.086 0.000 2.102 153 F HA 0.019 4.547 4.527 0.000 0.000 0.298 153 F C 2.567 178.243 175.800 -0.206 0.000 1.105 153 F CA 0.792 58.718 58.000 -0.122 0.000 1.239 153 F CB -0.691 38.345 39.000 0.060 0.000 0.991 153 F HN 0.028 nan 8.300 nan 0.000 0.474 154 R N 0.057 120.655 120.500 0.164 0.000 2.083 154 R HA -0.186 4.154 4.340 0.000 0.000 0.237 154 R C 2.211 178.460 176.300 -0.084 0.000 1.137 154 R CA 2.281 58.440 56.100 0.097 0.000 0.951 154 R CB -0.567 29.812 30.300 0.131 0.000 0.851 154 R HN 0.426 nan 8.270 nan 0.000 0.434 155 T N -3.869 110.610 114.554 -0.125 0.000 3.044 155 T HA 0.178 4.528 4.350 0.000 0.000 0.255 155 T C 1.338 175.877 174.700 -0.268 0.000 1.073 155 T CA 0.756 62.760 62.100 -0.161 0.000 1.125 155 T CB 0.313 69.121 68.868 -0.099 0.000 0.908 155 T HN 0.488 nan 8.240 nan 0.000 0.480 156 G N 1.506 110.097 108.800 -0.348 0.000 2.153 156 G HA2 -0.211 3.749 3.960 0.000 0.000 0.252 156 G HA3 -0.211 3.749 3.960 0.000 0.000 0.252 156 G C 0.282 174.940 174.900 -0.404 0.000 0.994 156 G CA 0.974 45.823 45.100 -0.418 0.000 0.698 156 G HN 1.280 nan 8.290 nan 0.000 0.521 157 T N -4.892 109.435 114.554 -0.379 0.000 2.773 157 T HA 0.592 4.942 4.350 0.000 0.000 0.278 157 T C 0.338 174.754 174.700 -0.473 0.000 1.011 157 T CA -0.424 61.444 62.100 -0.387 0.000 1.014 157 T CB 1.202 69.976 68.868 -0.157 0.000 1.293 157 T HN 0.297 nan 8.240 nan 0.000 0.554 158 W N 0.392 121.702 121.300 0.016 0.000 3.325 158 W HA 0.266 4.926 4.660 0.000 0.000 0.370 158 W C 1.228 177.803 176.519 0.094 0.000 1.169 158 W CA -0.609 56.779 57.345 0.072 0.000 1.874 158 W CB 0.125 29.607 29.460 0.036 0.000 1.076 158 W HN 0.748 nan 8.180 nan 0.000 0.684 159 D N 0.947 121.454 120.400 0.178 0.000 2.133 159 D HA -0.247 4.393 4.640 0.000 0.000 0.192 159 D C 2.207 178.576 176.300 0.114 0.000 1.001 159 D CA 1.988 56.059 54.000 0.118 0.000 0.844 159 D CB -0.323 40.502 40.800 0.041 0.000 0.944 159 D HN 0.223 nan 8.370 nan 0.000 0.447 160 A N -0.588 122.292 122.820 0.101 0.000 2.067 160 A HA -0.156 4.164 4.320 0.000 0.000 0.219 160 A C 1.388 178.900 177.584 -0.121 0.000 1.158 160 A CA 0.982 52.989 52.037 -0.049 0.000 0.661 160 A CB -0.518 18.380 19.000 -0.171 0.000 0.801 160 A HN 0.317 nan 8.150 nan 0.000 0.452 161 Y N -1.118 119.256 120.300 0.124 0.000 2.467 161 Y HA 0.185 4.735 4.550 0.000 0.000 0.250 161 Y C 1.986 177.902 175.900 0.028 0.000 1.155 161 Y CA -0.069 58.069 58.100 0.064 0.000 1.249 161 Y CB 0.535 39.023 38.460 0.047 0.000 1.146 161 Y HN 0.074 nan 8.280 nan 0.000 0.524 162 K N 0.704 121.216 120.400 0.187 0.000 2.116 162 K HA 0.031 4.351 4.320 0.000 0.000 0.203 162 K C -0.166 176.469 176.600 0.059 0.000 1.052 162 K CA 0.784 57.137 56.287 0.111 0.000 0.952 162 K CB -0.214 32.355 32.500 0.115 0.000 0.729 162 K HN 0.344 nan 8.250 nan 0.000 0.446 163 N N 0.847 119.575 118.700 0.046 0.000 2.564 163 N HA 0.295 5.035 4.740 0.000 0.000 0.248 163 N C -1.009 174.503 175.510 0.003 0.000 0.986 163 N CA -0.187 52.875 53.050 0.019 0.000 0.921 163 N CB 1.204 39.700 38.487 0.015 0.000 1.136 163 N HN -0.093 nan 8.380 nan 0.000 0.509 164 L N 0.000 121.222 121.223 -0.001 0.000 2.949 164 L HA 0.000 4.340 4.340 0.000 0.000 0.249 164 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 164 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502