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 3guk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD cEGYYTIGIG HLLTKSPDLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRXAAI DATA SEQUENCE NEVFQMGVTG VAGFTNVLRM LQQKRWDEAA VNLAKSRWYN QcPDRAKRVI 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 0.000 175.849 176.300 -0.752 0.000 1.140 1 M CA 0.000 54.849 55.300 -0.752 0.000 0.988 1 M CB 0.000 31.828 32.600 -1.286 0.000 1.302 2 N N 2.332 120.660 118.700 -0.620 0.000 3.106 2 N HA 0.461 5.205 4.740 0.006 0.000 0.253 2 N C -0.189 175.185 175.510 -0.226 0.000 1.506 2 N CA -0.703 52.191 53.050 -0.260 0.000 0.876 2 N CB 0.214 38.675 38.487 -0.042 0.000 1.452 2 N HN 0.543 nan 8.380 nan 0.000 0.542 3 I N -0.400 120.078 120.570 -0.153 0.000 2.286 3 I HA 0.052 4.225 4.170 0.006 0.000 0.248 3 I C 0.995 176.892 176.117 -0.366 0.000 1.115 3 I CA 1.372 62.495 61.300 -0.296 0.000 1.392 3 I CB -0.474 37.248 38.000 -0.464 0.000 1.065 3 I HN 0.576 nan 8.210 nan 0.000 0.418 4 F N 0.889 120.790 119.950 -0.081 0.000 2.113 4 F HA -0.108 4.421 4.527 0.003 0.000 0.297 4 F C 2.490 178.366 175.800 0.128 0.000 1.103 4 F CA 1.598 59.631 58.000 0.055 0.000 1.248 4 F CB -0.971 38.039 39.000 0.017 0.000 0.999 4 F HN 0.066 nan 8.300 nan 0.000 0.475 5 E N 0.014 120.296 120.200 0.138 0.000 2.110 5 E HA -0.258 4.096 4.350 0.006 0.000 0.193 5 E C 2.199 178.755 176.600 -0.073 0.000 0.988 5 E CA 1.322 57.726 56.400 0.006 0.000 0.804 5 E CB -0.283 29.358 29.700 -0.098 0.000 0.745 5 E HN 0.411 nan 8.360 nan 0.000 0.458 6 M N 0.544 120.021 119.600 -0.205 0.000 2.067 6 M HA -0.198 4.285 4.480 0.006 0.000 0.260 6 M C 2.061 178.316 176.300 -0.075 0.000 1.069 6 M CA 1.573 56.679 55.300 -0.324 0.000 1.117 6 M CB 0.016 32.379 32.600 -0.395 0.000 1.334 6 M HN 0.137 nan 8.290 nan 0.000 0.407 7 L N -0.519 120.681 121.223 -0.040 0.000 2.156 7 L HA -0.159 4.184 4.340 0.006 0.000 0.208 7 L C 2.581 179.434 176.870 -0.028 0.000 1.095 7 L CA 0.958 55.781 54.840 -0.029 0.000 0.770 7 L CB -0.495 41.490 42.059 -0.123 0.000 0.914 7 L HN 0.305 nan 8.230 nan 0.000 0.439 8 R N -0.031 120.462 120.500 -0.013 0.000 2.096 8 R HA -0.139 4.204 4.340 0.006 0.000 0.235 8 R C 2.214 178.502 176.300 -0.020 0.000 1.127 8 R CA 1.323 57.364 56.100 -0.098 0.000 0.968 8 R CB -0.321 29.946 30.300 -0.054 0.000 0.861 8 R HN 0.365 nan 8.270 nan 0.000 0.440 9 I N 0.511 121.112 120.570 0.052 0.000 2.252 9 I HA -0.239 3.935 4.170 0.006 0.000 0.245 9 I C 1.594 177.778 176.117 0.111 0.000 1.102 9 I CA 1.179 62.541 61.300 0.103 0.000 1.385 9 I CB -0.226 37.905 38.000 0.218 0.000 1.064 9 I HN 0.062 nan 8.210 nan 0.000 0.414 10 D N 0.447 120.942 120.400 0.158 0.000 2.149 10 D HA -0.110 4.533 4.640 0.006 0.000 0.201 10 D C 2.056 178.430 176.300 0.123 0.000 0.972 10 D CA 1.094 55.193 54.000 0.166 0.000 0.835 10 D CB -0.001 40.942 40.800 0.238 0.000 0.966 10 D HN 0.331 nan 8.370 nan 0.000 0.476 11 E N 0.028 120.285 120.200 0.096 0.000 2.431 11 E HA 0.183 4.537 4.350 0.006 0.000 0.200 11 E C 1.480 178.108 176.600 0.046 0.000 0.995 11 E CA 0.430 56.900 56.400 0.117 0.000 0.915 11 E CB 0.843 30.648 29.700 0.176 0.000 0.930 11 E HN 0.168 nan 8.360 nan 0.000 0.496 12 G N 2.156 110.951 108.800 -0.008 0.000 2.594 12 G HA2 -0.292 3.672 3.960 0.006 0.000 0.297 12 G HA3 -0.292 3.672 3.960 0.006 0.000 0.297 12 G C -0.392 174.469 174.900 -0.066 0.000 1.273 12 G CA 0.421 45.494 45.100 -0.045 0.000 0.974 12 G HN 0.273 nan 8.290 nan 0.000 0.552 13 L N -0.414 120.770 121.223 -0.066 0.000 2.588 13 L HA 0.794 5.137 4.340 0.006 0.000 0.263 13 L C -0.913 175.920 176.870 -0.062 0.000 0.935 13 L CA -0.681 54.127 54.840 -0.053 0.000 0.891 13 L CB 1.987 44.010 42.059 -0.059 0.000 1.318 13 L HN 0.771 nan 8.230 nan 0.000 0.409 14 R N 5.572 126.057 120.500 -0.025 0.000 2.561 14 R HA 0.526 4.870 4.340 0.006 0.000 0.297 14 R C -0.176 176.160 176.300 0.059 0.000 0.969 14 R CA -0.584 55.496 56.100 -0.033 0.000 0.879 14 R CB 1.821 32.038 30.300 -0.138 0.000 1.178 14 R HN 0.797 nan 8.270 nan 0.000 0.445 15 L N 0.905 122.154 121.223 0.042 0.000 2.628 15 L HA 0.296 4.639 4.340 0.006 0.000 0.229 15 L C 0.530 177.445 176.870 0.076 0.000 1.137 15 L CA 0.269 55.142 54.840 0.056 0.000 0.909 15 L CB 0.072 42.149 42.059 0.030 0.000 1.137 15 L HN 0.305 nan 8.230 nan 0.000 0.470 16 K N 0.843 121.306 120.400 0.105 0.000 2.316 16 K HA 0.466 4.790 4.320 0.006 0.000 0.251 16 K C -0.258 176.472 176.600 0.216 0.000 0.934 16 K CA -0.730 55.631 56.287 0.122 0.000 0.802 16 K CB 1.979 34.535 32.500 0.093 0.000 1.171 16 K HN -0.118 nan 8.250 nan 0.000 0.426 17 I N 5.229 125.904 120.570 0.175 0.000 2.826 17 I HA -0.079 4.095 4.170 0.006 0.000 0.295 17 I C -0.227 176.071 176.117 0.302 0.000 1.213 17 I CA 0.465 61.884 61.300 0.197 0.000 1.436 17 I CB -0.293 37.763 38.000 0.094 0.000 1.348 17 I HN 0.560 nan 8.210 nan 0.000 0.570 18 Y N 4.538 124.928 120.300 0.151 0.000 2.605 18 Y HA 0.608 5.162 4.550 0.006 0.000 0.343 18 Y C -0.947 175.043 175.900 0.151 0.000 1.036 18 Y CA -1.837 56.345 58.100 0.137 0.000 1.065 18 Y CB 0.809 39.321 38.460 0.086 0.000 1.288 18 Y HN 0.262 nan 8.280 nan 0.000 0.481 19 K N 2.966 123.411 120.400 0.076 0.000 2.248 19 K HA 0.150 4.474 4.320 0.006 0.000 0.281 19 K C -0.618 175.966 176.600 -0.027 0.000 1.054 19 K CA -0.647 55.579 56.287 -0.103 0.000 0.903 19 K CB 0.681 33.107 32.500 -0.123 0.000 1.077 19 K HN 0.849 nan 8.250 nan 0.000 0.474 20 D N 1.500 121.810 120.400 -0.149 0.000 2.380 20 D HA -0.073 4.570 4.640 0.006 0.000 0.254 20 D C 1.208 177.518 176.300 0.017 0.000 1.288 20 D CA -0.563 53.450 54.000 0.021 0.000 1.008 20 D CB 0.223 41.023 40.800 -0.000 0.000 1.099 20 D HN 0.640 nan 8.370 nan 0.000 0.537 21 c N -2.069 116.566 118.600 0.059 0.000 2.422 21 c HA 0.048 4.621 4.570 0.006 0.000 0.286 21 c C 1.811 175.865 174.090 -0.059 0.000 1.412 21 c CA 0.104 56.441 56.329 0.013 0.000 1.786 21 c CB -1.404 41.130 42.510 0.040 0.000 1.835 21 c HN 0.607 nan 8.230 nan 0.000 0.533 22 E N 0.644 120.767 120.200 -0.128 0.000 2.400 22 E HA 0.283 4.636 4.350 0.006 0.000 0.195 22 E C 1.620 177.886 176.600 -0.557 0.000 1.012 22 E CA 0.487 56.690 56.400 -0.328 0.000 0.875 22 E CB 0.040 29.502 29.700 -0.397 0.000 0.859 22 E HN 0.759 nan 8.360 nan 0.000 0.498 23 G N 1.032 109.585 108.800 -0.410 0.000 2.165 23 G HA2 -0.233 3.730 3.960 0.006 0.000 0.226 23 G HA3 -0.233 3.730 3.960 0.006 0.000 0.226 23 G C -0.651 173.984 174.900 -0.442 0.000 1.035 23 G CA -0.289 44.582 45.100 -0.381 0.000 0.744 23 G HN 0.095 nan 8.290 nan 0.000 0.501 24 Y N -0.659 119.519 120.300 -0.203 0.000 2.387 24 Y HA 0.649 5.203 4.550 0.006 0.000 0.336 24 Y C 0.599 176.340 175.900 -0.264 0.000 1.067 24 Y CA -2.289 55.667 58.100 -0.241 0.000 1.114 24 Y CB 0.728 39.111 38.460 -0.127 0.000 1.208 24 Y HN 0.181 nan 8.280 nan 0.000 0.458 25 Y N 1.375 121.707 120.300 0.052 0.000 2.544 25 Y HA 0.322 4.876 4.550 0.006 0.000 0.330 25 Y C 0.607 176.420 175.900 -0.144 0.000 1.136 25 Y CA 0.234 58.294 58.100 -0.066 0.000 1.417 25 Y CB 0.201 38.648 38.460 -0.022 0.000 1.229 25 Y HN 0.489 nan 8.280 nan 0.000 0.532 26 T N 4.586 119.053 114.554 -0.145 0.000 2.864 26 T HA 0.723 5.077 4.350 0.006 0.000 0.299 26 T C -1.217 173.393 174.700 -0.150 0.000 1.166 26 T CA -0.718 61.219 62.100 -0.272 0.000 1.007 26 T CB 2.112 70.636 68.868 -0.574 0.000 1.219 26 T HN 0.544 nan 8.240 nan 0.000 0.506 27 I N -0.511 120.134 120.570 0.125 0.000 3.149 27 I HA 0.578 4.752 4.170 0.006 0.000 0.310 27 I C 0.542 176.847 176.117 0.313 0.000 1.343 27 I CA 0.333 61.809 61.300 0.293 0.000 0.955 27 I CB 1.580 39.701 38.000 0.201 0.000 1.309 27 I HN 0.939 nan 8.210 nan 0.000 0.478 28 G N 3.835 112.781 108.800 0.244 0.000 2.556 28 G HA2 -0.273 3.691 3.960 0.006 0.000 0.283 28 G HA3 -0.273 3.691 3.960 0.006 0.000 0.283 28 G C -0.099 174.899 174.900 0.163 0.000 1.177 28 G CA 0.324 45.524 45.100 0.166 0.000 0.978 28 G HN 0.764 nan 8.290 nan 0.000 0.554 29 I N 2.723 123.375 120.570 0.138 0.000 2.325 29 I HA 0.454 4.627 4.170 0.006 0.000 0.285 29 I C 1.435 177.753 176.117 0.334 0.000 1.128 29 I CA 0.668 62.004 61.300 0.059 0.000 1.261 29 I CB 0.035 37.794 38.000 -0.401 0.000 1.529 29 I HN 1.774 nan 8.210 nan 0.000 0.557 30 G N 2.868 111.888 108.800 0.367 0.000 2.198 30 G HA2 -0.343 3.621 3.960 0.006 0.000 0.260 30 G HA3 -0.343 3.621 3.960 0.006 0.000 0.260 30 G C 0.179 175.231 174.900 0.253 0.000 1.025 30 G CA 0.049 45.392 45.100 0.404 0.000 0.769 30 G HN 0.769 nan 8.290 nan 0.000 0.507 31 H N -0.307 118.855 119.070 0.153 0.000 3.089 31 H HA 0.486 5.046 4.556 0.006 0.000 0.262 31 H C 0.744 176.070 175.328 -0.003 0.000 1.160 31 H CA -0.728 55.346 56.048 0.044 0.000 1.482 31 H CB 0.266 30.079 29.762 0.085 0.000 1.511 31 H HN 0.361 nan 8.280 nan 0.000 0.483 32 L N 5.674 126.641 121.223 -0.426 0.000 2.462 32 L HA 0.041 4.385 4.340 0.006 0.000 0.272 32 L C -0.041 176.596 176.870 -0.388 0.000 1.166 32 L CA 0.513 55.164 54.840 -0.316 0.000 0.880 32 L CB 0.258 42.166 42.059 -0.251 0.000 1.142 32 L HN 0.852 nan 8.230 nan 0.000 0.473 33 L N 3.111 124.251 121.223 -0.137 0.000 2.221 33 L HA 0.251 4.594 4.340 0.006 0.000 0.202 33 L C 0.800 177.646 176.870 -0.039 0.000 1.074 33 L CA 0.696 55.514 54.840 -0.036 0.000 0.795 33 L CB -0.002 42.091 42.059 0.056 0.000 0.960 33 L HN 0.795 nan 8.230 nan 0.000 0.458 34 T N -1.964 112.579 114.554 -0.020 0.000 2.827 34 T HA 0.196 4.550 4.350 0.006 0.000 0.328 34 T C -0.523 174.128 174.700 -0.080 0.000 1.598 34 T CA -0.624 61.453 62.100 -0.040 0.000 1.043 34 T CB 1.533 70.416 68.868 0.026 0.000 1.447 34 T HN -0.044 nan 8.240 nan 0.000 0.491 35 K N 0.967 121.237 120.400 -0.216 0.000 2.374 35 K HA 0.260 4.583 4.320 0.006 0.000 0.196 35 K C 0.858 177.426 176.600 -0.053 0.000 1.023 35 K CA -0.084 55.968 56.287 -0.393 0.000 1.103 35 K CB 0.390 32.472 32.500 -0.697 0.000 0.848 35 K HN 0.441 nan 8.250 nan 0.000 0.528 36 S N 2.047 117.764 115.700 0.029 0.000 2.558 36 S HA 0.046 4.520 4.470 0.006 0.000 0.288 36 S C -1.552 173.171 174.600 0.205 0.000 1.318 36 S CA -1.250 57.009 58.200 0.100 0.000 1.056 36 S CB 0.592 63.844 63.200 0.088 0.000 0.853 36 S HN 0.072 nan 8.310 nan 0.000 0.505 37 P HA 0.096 nan 4.420 nan 0.000 0.245 37 P C -0.285 177.221 177.300 0.344 0.000 1.212 37 P CA 0.230 63.446 63.100 0.192 0.000 0.774 37 P CB -0.034 31.727 31.700 0.103 0.000 0.999 38 D N 0.699 121.273 120.400 0.290 0.000 2.359 38 D HA 0.053 4.696 4.640 0.006 0.000 0.230 38 D C 1.155 177.451 176.300 -0.007 0.000 1.118 38 D CA -0.492 53.599 54.000 0.150 0.000 0.844 38 D CB 1.238 42.076 40.800 0.064 0.000 1.059 38 D HN -0.183 nan 8.370 nan 0.000 0.493 39 L N 5.639 126.762 121.223 -0.166 0.000 2.079 39 L HA -0.190 4.154 4.340 0.006 0.000 0.210 39 L C 1.464 178.109 176.870 -0.376 0.000 1.081 39 L CA 1.703 56.160 54.840 -0.639 0.000 0.752 39 L CB -0.405 41.441 42.059 -0.355 0.000 0.896 39 L HN 0.377 nan 8.230 nan 0.000 0.433 40 N N 0.121 118.716 118.700 -0.174 0.000 2.309 40 N HA -0.100 4.644 4.740 0.006 0.000 0.182 40 N C 1.824 177.276 175.510 -0.096 0.000 1.018 40 N CA 1.302 54.286 53.050 -0.111 0.000 0.876 40 N CB -0.383 38.069 38.487 -0.058 0.000 0.972 40 N HN 0.554 nan 8.380 nan 0.000 0.434 41 A N 1.177 123.944 122.820 -0.088 0.000 1.898 41 A HA 0.092 4.416 4.320 0.006 0.000 0.216 41 A C 2.370 179.912 177.584 -0.069 0.000 1.181 41 A CA 1.667 53.673 52.037 -0.052 0.000 0.620 41 A CB -0.700 18.294 19.000 -0.009 0.000 0.819 41 A HN 0.293 nan 8.150 nan 0.000 0.442 42 A N -0.392 122.341 122.820 -0.144 0.000 2.015 42 A HA -0.114 4.209 4.320 0.006 0.000 0.219 42 A C 2.080 179.597 177.584 -0.111 0.000 1.163 42 A CA 1.745 53.699 52.037 -0.138 0.000 0.646 42 A CB -0.342 18.486 19.000 -0.286 0.000 0.806 42 A HN 0.547 nan 8.150 nan 0.000 0.448 43 K N -0.408 119.912 120.400 -0.134 0.000 2.025 43 K HA -0.099 4.225 4.320 0.006 0.000 0.207 43 K C 2.493 179.067 176.600 -0.043 0.000 1.049 43 K CA 1.287 57.526 56.287 -0.081 0.000 0.933 43 K CB -0.230 32.220 32.500 -0.083 0.000 0.714 43 K HN 0.477 nan 8.250 nan 0.000 0.438 44 S N 1.295 116.970 115.700 -0.041 0.000 2.359 44 S HA -0.216 4.258 4.470 0.006 0.000 0.223 44 S C 1.867 176.461 174.600 -0.010 0.000 1.039 44 S CA 1.490 59.677 58.200 -0.022 0.000 1.042 44 S CB -0.204 62.983 63.200 -0.021 0.000 0.915 44 S HN 0.197 nan 8.310 nan 0.000 0.439 45 E N 0.686 120.882 120.200 -0.006 0.000 2.153 45 E HA -0.094 4.259 4.350 0.006 0.000 0.194 45 E C 2.072 178.693 176.600 0.034 0.000 0.988 45 E CA 0.955 57.365 56.400 0.016 0.000 0.811 45 E CB -0.610 29.101 29.700 0.020 0.000 0.746 45 E HN 0.564 nan 8.360 nan 0.000 0.466 46 L N 1.607 122.846 121.223 0.027 0.000 2.027 46 L HA -0.153 4.190 4.340 0.006 0.000 0.206 46 L C 1.378 178.254 176.870 0.011 0.000 1.074 46 L CA 1.948 56.806 54.840 0.030 0.000 0.745 46 L CB -0.416 41.659 42.059 0.026 0.000 0.898 46 L HN -0.120 nan 8.230 nan 0.000 0.433 47 D N -0.291 120.111 120.400 0.003 0.000 2.149 47 D HA -0.185 4.459 4.640 0.006 0.000 0.198 47 D C 2.076 178.376 176.300 0.000 0.000 0.990 47 D CA 1.371 55.371 54.000 -0.001 0.000 0.839 47 D CB -0.083 40.715 40.800 -0.004 0.000 0.948 47 D HN 0.408 nan 8.370 nan 0.000 0.460 48 K N 0.410 120.813 120.400 0.004 0.000 2.097 48 K HA 0.010 4.333 4.320 0.006 0.000 0.205 48 K C 2.099 178.703 176.600 0.007 0.000 1.050 48 K CA 1.099 57.389 56.287 0.006 0.000 0.938 48 K CB -0.070 32.436 32.500 0.009 0.000 0.718 48 K HN 0.090 nan 8.250 nan 0.000 0.442 49 A N 1.448 124.273 122.820 0.009 0.000 1.929 49 A HA -0.071 4.252 4.320 0.006 0.000 0.216 49 A C 2.039 179.608 177.584 -0.024 0.000 1.176 49 A CA 0.986 53.020 52.037 -0.005 0.000 0.628 49 A CB -0.175 18.814 19.000 -0.018 0.000 0.816 49 A HN 0.078 nan 8.150 nan 0.000 0.444 50 I N -1.781 118.777 120.570 -0.020 0.000 2.731 50 I HA 0.138 4.312 4.170 0.006 0.000 0.260 50 I C 1.792 177.903 176.117 -0.009 0.000 1.138 50 I CA 1.526 62.815 61.300 -0.018 0.000 1.461 50 I CB -1.479 36.512 38.000 -0.015 0.000 1.128 50 I HN 0.518 nan 8.210 nan 0.000 0.438 51 G N 2.574 111.371 108.800 -0.006 0.000 2.131 51 G HA2 -0.208 3.755 3.960 0.006 0.000 0.201 51 G HA3 -0.208 3.755 3.960 0.006 0.000 0.201 51 G C 0.284 175.182 174.900 -0.003 0.000 1.000 51 G CA 0.229 45.327 45.100 -0.004 0.000 0.680 51 G HN 0.617 nan 8.290 nan 0.000 0.514 52 R N -2.046 118.452 120.500 -0.003 0.000 2.733 52 R HA 0.548 4.892 4.340 0.006 0.000 0.272 52 R C -1.351 174.947 176.300 -0.002 0.000 1.029 52 R CA -1.126 54.973 56.100 -0.002 0.000 0.888 52 R CB 0.128 30.427 30.300 -0.002 0.000 1.251 52 R HN -0.042 nan 8.270 nan 0.000 0.464 53 N N 0.462 119.161 118.700 -0.002 0.000 2.399 53 N HA 0.159 4.902 4.740 0.006 0.000 0.259 53 N C -0.007 175.502 175.510 -0.001 0.000 1.160 53 N CA -0.402 52.646 53.050 -0.002 0.000 0.946 53 N CB 0.691 39.176 38.487 -0.003 0.000 1.156 53 N HN 0.525 nan 8.380 nan 0.000 0.489 54 C N 0.724 120.023 119.300 -0.000 0.000 2.505 54 C HA 0.018 4.482 4.460 0.006 0.000 0.279 54 C C 0.976 175.969 174.990 0.005 0.000 1.316 54 C CA 0.193 59.213 59.018 0.003 0.000 1.720 54 C CB -0.724 27.020 27.740 0.005 0.000 2.050 54 C HN 0.758 nan 8.230 nan 0.000 0.493 55 N N 0.053 118.755 118.700 0.004 0.000 2.976 55 N HA 0.430 5.173 4.740 0.006 0.000 0.255 55 N C 0.280 175.789 175.510 -0.001 0.000 1.312 55 N CA 0.304 53.353 53.050 -0.001 0.000 0.897 55 N CB 0.484 38.968 38.487 -0.005 0.000 1.184 55 N HN 0.515 nan 8.380 nan 0.000 0.497 56 G N -0.949 107.855 108.800 0.006 0.000 2.336 56 G HA2 -0.156 3.808 3.960 0.006 0.000 0.194 56 G HA3 -0.156 3.808 3.960 0.006 0.000 0.194 56 G C -0.864 174.057 174.900 0.034 0.000 0.999 56 G CA 0.041 45.151 45.100 0.015 0.000 0.669 56 G HN 0.432 nan 8.290 nan 0.000 0.482 57 V N 2.710 122.641 119.914 0.027 0.000 2.588 57 V HA 0.751 4.875 4.120 0.006 0.000 0.304 57 V C 0.375 176.484 176.094 0.025 0.000 1.042 57 V CA -0.470 61.849 62.300 0.032 0.000 0.877 57 V CB 1.647 33.485 31.823 0.025 0.000 0.996 57 V HN 0.684 nan 8.190 nan 0.000 0.425 58 I N 1.456 122.044 120.570 0.030 0.000 3.133 58 I HA 0.884 5.057 4.170 0.006 0.000 0.311 58 I C 0.431 176.559 176.117 0.019 0.000 1.072 58 I CA -0.584 60.729 61.300 0.021 0.000 1.015 58 I CB 2.393 40.406 38.000 0.021 0.000 1.233 58 I HN 0.638 nan 8.210 nan 0.000 0.473 59 T N -1.275 113.287 114.554 0.013 0.000 2.862 59 T HA 0.297 4.650 4.350 0.006 0.000 0.276 59 T C 0.794 175.502 174.700 0.013 0.000 0.974 59 T CA -0.593 61.514 62.100 0.011 0.000 0.966 59 T CB 1.501 70.373 68.868 0.007 0.000 1.072 59 T HN 0.760 nan 8.240 nan 0.000 0.538 60 K N 0.033 120.439 120.400 0.010 0.000 2.062 60 K HA -0.106 4.217 4.320 0.006 0.000 0.205 60 K C 1.494 178.104 176.600 0.017 0.000 1.051 60 K CA 1.502 57.795 56.287 0.010 0.000 0.941 60 K CB -0.593 31.909 32.500 0.003 0.000 0.719 60 K HN 0.616 nan 8.250 nan 0.000 0.440 61 D N 0.937 121.345 120.400 0.013 0.000 2.117 61 D HA -0.116 4.528 4.640 0.006 0.000 0.197 61 D C 1.767 178.080 176.300 0.022 0.000 0.987 61 D CA 1.151 55.160 54.000 0.015 0.000 0.829 61 D CB 0.070 40.875 40.800 0.007 0.000 0.961 61 D HN 0.330 nan 8.370 nan 0.000 0.460 62 E N 0.236 120.446 120.200 0.016 0.000 2.110 62 E HA -0.132 4.221 4.350 0.006 0.000 0.193 62 E C 2.056 178.670 176.600 0.023 0.000 0.988 62 E CA 0.992 57.399 56.400 0.013 0.000 0.804 62 E CB -0.081 29.621 29.700 0.003 0.000 0.745 62 E HN 0.217 nan 8.360 nan 0.000 0.458 63 A N 1.387 124.228 122.820 0.034 0.000 1.933 63 A HA -0.213 4.111 4.320 0.006 0.000 0.218 63 A C 1.966 179.620 177.584 0.118 0.000 1.175 63 A CA 1.262 53.333 52.037 0.056 0.000 0.628 63 A CB -0.209 18.814 19.000 0.039 0.000 0.814 63 A HN 0.079 nan 8.150 nan 0.000 0.444 64 E N -0.441 119.829 120.200 0.116 0.000 2.158 64 E HA -0.100 4.254 4.350 0.006 0.000 0.191 64 E C 1.931 178.638 176.600 0.179 0.000 0.982 64 E CA 0.806 57.322 56.400 0.193 0.000 0.823 64 E CB -0.164 29.605 29.700 0.115 0.000 0.766 64 E HN 0.700 nan 8.360 nan 0.000 0.468 65 K N 0.976 121.435 120.400 0.098 0.000 2.001 65 K HA -0.067 4.256 4.320 0.006 0.000 0.208 65 K C 2.331 178.984 176.600 0.089 0.000 1.048 65 K CA 0.688 57.015 56.287 0.066 0.000 0.932 65 K CB -0.089 32.428 32.500 0.028 0.000 0.715 65 K HN 0.031 nan 8.250 nan 0.000 0.437 66 L N 0.403 121.669 121.223 0.071 0.000 2.043 66 L HA -0.222 4.121 4.340 0.006 0.000 0.212 66 L C 2.486 179.506 176.870 0.249 0.000 1.075 66 L CA 1.129 55.996 54.840 0.046 0.000 0.752 66 L CB -0.502 41.479 42.059 -0.131 0.000 0.891 66 L HN 0.233 nan 8.230 nan 0.000 0.432 67 F N 1.356 121.398 119.950 0.154 0.000 2.102 67 F HA -0.225 4.307 4.527 0.009 0.000 0.298 67 F C 2.418 178.413 175.800 0.326 0.000 1.105 67 F CA 1.571 59.744 58.000 0.288 0.000 1.239 67 F CB -0.596 38.550 39.000 0.244 0.000 0.991 67 F HN 0.094 nan 8.300 nan 0.000 0.474 68 N N 0.515 119.314 118.700 0.165 0.000 2.104 68 N HA -0.204 4.540 4.740 0.006 0.000 0.190 68 N C 1.873 177.447 175.510 0.107 0.000 1.024 68 N CA 1.621 54.718 53.050 0.080 0.000 0.853 68 N CB -0.490 38.008 38.487 0.019 0.000 1.008 68 N HN 0.516 nan 8.380 nan 0.000 0.424 69 Q N -0.084 119.786 119.800 0.116 0.000 2.079 69 Q HA -0.102 4.242 4.340 0.006 0.000 0.200 69 Q C 1.010 177.079 176.000 0.115 0.000 0.974 69 Q CA 1.136 56.996 55.803 0.096 0.000 0.840 69 Q CB 0.010 28.795 28.738 0.079 0.000 0.898 69 Q HN 0.357 nan 8.270 nan 0.000 0.430 70 D N -0.221 120.289 120.400 0.185 0.000 2.149 70 D HA -0.087 4.556 4.640 0.006 0.000 0.201 70 D C 1.989 178.417 176.300 0.214 0.000 0.972 70 D CA 0.680 54.774 54.000 0.157 0.000 0.835 70 D CB -0.054 40.862 40.800 0.193 0.000 0.966 70 D HN 0.013 nan 8.370 nan 0.000 0.476 71 V N 1.093 121.174 119.914 0.279 0.000 2.295 71 V HA -0.262 3.862 4.120 0.006 0.000 0.246 71 V C 2.138 178.262 176.094 0.049 0.000 1.049 71 V CA 1.975 64.350 62.300 0.124 0.000 1.024 71 V CB -0.522 31.157 31.823 -0.240 0.000 0.648 71 V HN 0.118 nan 8.190 nan 0.000 0.447 72 D N 0.221 120.654 120.400 0.055 0.000 2.116 72 D HA -0.216 4.427 4.640 0.006 0.000 0.193 72 D C 2.106 178.414 176.300 0.014 0.000 0.998 72 D CA 1.785 55.806 54.000 0.033 0.000 0.836 72 D CB -0.208 40.619 40.800 0.044 0.000 0.951 72 D HN 0.387 nan 8.370 nan 0.000 0.449 73 A N 0.321 123.155 122.820 0.023 0.000 1.908 73 A HA -0.022 4.301 4.320 0.006 0.000 0.218 73 A C 2.375 179.945 177.584 -0.022 0.000 1.181 73 A CA 2.379 54.413 52.037 -0.004 0.000 0.627 73 A CB -1.137 17.856 19.000 -0.011 0.000 0.818 73 A HN 0.357 nan 8.150 nan 0.000 0.445 74 A N -0.617 122.204 122.820 0.001 0.000 1.877 74 A HA -0.004 4.319 4.320 0.006 0.000 0.216 74 A C 2.256 179.804 177.584 -0.059 0.000 1.186 74 A CA 1.843 53.879 52.037 -0.003 0.000 0.620 74 A CB -0.989 18.079 19.000 0.112 0.000 0.822 74 A HN 0.397 nan 8.150 nan 0.000 0.443 75 V N 0.115 119.987 119.914 -0.070 0.000 2.261 75 V HA -0.279 3.844 4.120 0.006 0.000 0.246 75 V C 2.643 178.650 176.094 -0.144 0.000 1.047 75 V CA 2.269 64.483 62.300 -0.143 0.000 1.015 75 V CB -0.863 30.899 31.823 -0.102 0.000 0.642 75 V HN 0.524 nan 8.190 nan 0.000 0.446 76 R N 0.153 120.604 120.500 -0.082 0.000 2.091 76 R HA -0.141 4.203 4.340 0.006 0.000 0.238 76 R C 2.474 178.730 176.300 -0.074 0.000 1.136 76 R CA 1.512 57.572 56.100 -0.067 0.000 0.959 76 R CB -0.931 29.346 30.300 -0.038 0.000 0.856 76 R HN 0.609 nan 8.270 nan 0.000 0.437 77 G N 1.303 110.060 108.800 -0.072 0.000 2.440 77 G HA2 -0.249 3.715 3.960 0.006 0.000 0.218 77 G HA3 -0.249 3.715 3.960 0.006 0.000 0.218 77 G C 1.452 176.304 174.900 -0.081 0.000 1.154 77 G CA 0.724 45.784 45.100 -0.067 0.000 0.767 77 G HN 0.180 nan 8.290 nan 0.000 0.552 78 I N 0.323 120.816 120.570 -0.128 0.000 2.163 78 I HA -0.110 4.064 4.170 0.006 0.000 0.240 78 I C 2.658 178.689 176.117 -0.143 0.000 1.081 78 I CA 0.770 61.970 61.300 -0.166 0.000 1.353 78 I CB -0.182 37.613 38.000 -0.341 0.000 1.054 78 I HN 0.113 nan 8.210 nan 0.000 0.407 79 L N 0.022 121.149 121.223 -0.160 0.000 2.201 79 L HA -0.139 4.205 4.340 0.006 0.000 0.212 79 L C 2.438 179.279 176.870 -0.049 0.000 1.105 79 L CA 1.136 55.916 54.840 -0.100 0.000 0.775 79 L CB -0.507 41.497 42.059 -0.091 0.000 0.913 79 L HN 0.197 nan 8.230 nan 0.000 0.440 80 R N -0.584 119.886 120.500 -0.049 0.000 2.276 80 R HA 0.035 4.378 4.340 0.006 0.000 0.196 80 R C 0.821 177.108 176.300 -0.021 0.000 0.961 80 R CA -0.081 56.002 56.100 -0.029 0.000 1.024 80 R CB -0.041 30.242 30.300 -0.029 0.000 0.940 80 R HN 0.233 nan 8.270 nan 0.000 0.480 81 N N 0.741 119.427 118.700 -0.024 0.000 2.419 81 N HA 0.079 4.822 4.740 0.006 0.000 0.264 81 N C 0.429 175.939 175.510 0.001 0.000 1.031 81 N CA 0.069 53.112 53.050 -0.012 0.000 0.951 81 N CB 1.673 40.151 38.487 -0.014 0.000 1.101 81 N HN 0.039 nan 8.380 nan 0.000 0.488 82 A N 4.958 127.781 122.820 0.005 0.000 1.972 82 A HA -0.124 4.199 4.320 0.006 0.000 0.219 82 A C 1.936 179.531 177.584 0.019 0.000 1.169 82 A CA 1.258 53.302 52.037 0.012 0.000 0.635 82 A CB -0.079 18.926 19.000 0.009 0.000 0.810 82 A HN 0.783 nan 8.150 nan 0.000 0.446 83 K N -0.563 119.849 120.400 0.020 0.000 2.116 83 K HA 0.108 4.431 4.320 0.006 0.000 0.203 83 K C 1.719 178.343 176.600 0.041 0.000 1.052 83 K CA 1.035 57.339 56.287 0.028 0.000 0.952 83 K CB -0.214 32.303 32.500 0.028 0.000 0.729 83 K HN 0.462 nan 8.250 nan 0.000 0.446 84 L N 0.813 122.060 121.223 0.040 0.000 2.202 84 L HA -0.014 4.329 4.340 0.006 0.000 0.205 84 L C 2.588 179.515 176.870 0.096 0.000 1.083 84 L CA 0.633 55.510 54.840 0.060 0.000 0.790 84 L CB -0.328 41.749 42.059 0.030 0.000 0.942 84 L HN 0.121 nan 8.230 nan 0.000 0.452 85 K N 0.937 121.376 120.400 0.066 0.000 2.009 85 K HA -0.166 4.157 4.320 0.006 0.000 0.210 85 K C -0.488 176.195 176.600 0.138 0.000 1.049 85 K CA 1.727 58.070 56.287 0.093 0.000 0.929 85 K CB -0.833 31.695 32.500 0.045 0.000 0.714 85 K HN 0.166 nan 8.250 nan 0.000 0.440 86 P HA -0.112 nan 4.420 nan 0.000 0.218 86 P C 1.554 178.910 177.300 0.094 0.000 1.149 86 P CA 1.068 64.217 63.100 0.082 0.000 0.817 86 P CB -0.012 31.720 31.700 0.052 0.000 0.785 87 V N -0.865 119.114 119.914 0.108 0.000 2.323 87 V HA -0.238 3.886 4.120 0.006 0.000 0.244 87 V C 2.617 178.804 176.094 0.154 0.000 1.041 87 V CA 1.595 63.963 62.300 0.113 0.000 1.025 87 V CB -1.593 30.292 31.823 0.102 0.000 0.656 87 V HN -0.040 nan 8.190 nan 0.000 0.451 88 Y N 1.562 121.903 120.300 0.068 0.000 2.128 88 Y HA -0.277 4.275 4.550 0.003 0.000 0.284 88 Y C 2.349 178.287 175.900 0.063 0.000 1.154 88 Y CA 2.189 60.333 58.100 0.072 0.000 1.149 88 Y CB -0.268 38.222 38.460 0.051 0.000 0.976 88 Y HN 0.298 nan 8.280 nan 0.000 0.505 89 D N -1.010 119.486 120.400 0.159 0.000 2.312 89 D HA -0.119 4.524 4.640 0.006 0.000 0.211 89 D C 2.349 178.650 176.300 0.002 0.000 0.964 89 D CA 1.278 55.320 54.000 0.070 0.000 0.877 89 D CB -0.308 40.566 40.800 0.123 0.000 0.924 89 D HN 0.497 nan 8.370 nan 0.000 0.515 90 S N -0.330 115.385 115.700 0.025 0.000 2.453 90 S HA -0.030 4.444 4.470 0.006 0.000 0.231 90 S C 1.113 175.738 174.600 0.041 0.000 1.005 90 S CA -0.025 58.197 58.200 0.036 0.000 0.949 90 S CB -0.266 62.966 63.200 0.054 0.000 0.774 90 S HN 0.116 nan 8.310 nan 0.000 0.510 91 L N 3.479 124.692 121.223 -0.016 0.000 2.439 91 L HA 0.236 4.579 4.340 0.006 0.000 0.269 91 L C 0.684 177.490 176.870 -0.107 0.000 1.179 91 L CA -0.623 54.202 54.840 -0.026 0.000 0.828 91 L CB 0.326 42.317 42.059 -0.113 0.000 1.106 91 L HN 0.449 nan 8.230 nan 0.000 0.467 92 D N 1.925 122.269 120.400 -0.093 0.000 2.384 92 D HA 0.072 4.715 4.640 0.006 0.000 0.244 92 D C 0.836 177.018 176.300 -0.197 0.000 1.251 92 D CA -0.037 53.887 54.000 -0.127 0.000 0.961 92 D CB 1.147 41.865 40.800 -0.137 0.000 1.116 92 D HN 0.570 nan 8.370 nan 0.000 0.484 93 A N 0.791 123.514 122.820 -0.162 0.000 1.873 93 A HA -0.169 4.154 4.320 0.006 0.000 0.218 93 A C 2.406 179.855 177.584 -0.226 0.000 1.193 93 A CA 2.147 54.094 52.037 -0.150 0.000 0.629 93 A CB -1.079 17.875 19.000 -0.077 0.000 0.826 93 A HN 0.453 nan 8.150 nan 0.000 0.447 94 V N -0.072 119.642 119.914 -0.333 0.000 2.358 94 V HA -0.245 3.879 4.120 0.006 0.000 0.246 94 V C 2.603 178.330 176.094 -0.612 0.000 1.047 94 V CA 2.165 64.100 62.300 -0.608 0.000 1.035 94 V CB -0.871 30.464 31.823 -0.814 0.000 0.658 94 V HN 0.516 nan 8.190 nan 0.000 0.452 95 R N -0.347 119.852 120.500 -0.501 0.000 2.120 95 R HA -0.047 4.297 4.340 0.006 0.000 0.234 95 R C 1.451 177.531 176.300 -0.366 0.000 1.123 95 R CA 0.561 56.368 56.100 -0.489 0.000 0.975 95 R CB -0.212 29.874 30.300 -0.356 0.000 0.866 95 R HN 0.507 nan 8.270 nan 0.000 0.446 99 A N 0.803 123.571 122.820 -0.087 0.000 1.877 99 A HA 0.026 4.350 4.320 0.006 0.000 0.216 99 A C 1.936 179.627 177.584 0.179 0.000 1.186 99 A CA 1.767 53.984 52.037 0.301 0.000 0.620 99 A CB -0.791 18.485 19.000 0.460 0.000 0.822 99 A HN 0.629 nan 8.150 nan 0.000 0.443 100 I N 0.127 120.783 120.570 0.143 0.000 2.208 100 I HA -0.290 3.883 4.170 0.006 0.000 0.245 100 I C 2.522 178.681 176.117 0.070 0.000 1.097 100 I CA 1.519 62.859 61.300 0.068 0.000 1.363 100 I CB -0.492 37.519 38.000 0.019 0.000 1.051 100 I HN 0.424 nan 8.210 nan 0.000 0.413 101 N N 1.138 119.863 118.700 0.041 0.000 2.084 101 N HA -0.259 4.484 4.740 0.006 0.000 0.190 101 N C 1.818 177.411 175.510 0.137 0.000 1.030 101 N CA 1.777 54.873 53.050 0.077 0.000 0.849 101 N CB -0.111 38.417 38.487 0.069 0.000 1.012 101 N HN 0.419 nan 8.380 nan 0.000 0.423 102 E N -0.111 120.128 120.200 0.066 0.000 2.051 102 E HA -0.114 4.239 4.350 0.006 0.000 0.192 102 E C 1.967 178.443 176.600 -0.207 0.000 0.991 102 E CA 1.087 57.370 56.400 -0.194 0.000 0.799 102 E CB 0.124 29.688 29.700 -0.227 0.000 0.748 102 E HN 0.129 nan 8.360 nan 0.000 0.449 103 V N 0.823 120.700 119.914 -0.060 0.000 2.343 103 V HA -0.232 3.891 4.120 0.006 0.000 0.247 103 V C 2.059 178.161 176.094 0.012 0.000 1.051 103 V CA 1.862 64.134 62.300 -0.048 0.000 1.036 103 V CB -0.634 31.176 31.823 -0.021 0.000 0.654 103 V HN 0.348 nan 8.190 nan 0.000 0.451 104 F N 0.969 120.891 119.950 -0.047 0.000 2.091 104 F HA -0.269 4.261 4.527 0.005 0.000 0.299 104 F C 2.572 178.384 175.800 0.020 0.000 1.103 104 F CA 2.171 60.174 58.000 0.006 0.000 1.228 104 F CB -0.240 38.791 39.000 0.052 0.000 0.984 104 F HN 0.185 nan 8.300 nan 0.000 0.477 105 Q N -0.727 119.251 119.800 0.296 0.000 2.049 105 Q HA -0.158 4.186 4.340 0.006 0.000 0.198 105 Q C 2.273 178.281 176.000 0.013 0.000 0.971 105 Q CA 1.738 57.669 55.803 0.213 0.000 0.833 105 Q CB -0.182 28.749 28.738 0.321 0.000 0.896 105 Q HN 0.479 nan 8.270 nan 0.000 0.434 106 M N -0.820 118.687 119.600 -0.155 0.000 2.516 106 M HA 0.162 4.645 4.480 0.006 0.000 0.259 106 M C 0.351 176.585 176.300 -0.110 0.000 1.146 106 M CA 0.497 55.682 55.300 -0.192 0.000 1.122 106 M CB 1.051 33.386 32.600 -0.443 0.000 1.341 106 M HN 0.297 nan 8.290 nan 0.000 0.478 107 G N -0.030 108.702 108.800 -0.114 0.000 2.712 107 G HA2 -0.175 3.789 3.960 0.006 0.000 0.686 107 G HA3 -0.175 3.789 3.960 0.006 0.000 0.686 107 G C 0.084 174.938 174.900 -0.077 0.000 1.321 107 G CA -0.559 44.484 45.100 -0.094 0.000 0.813 107 G HN -0.008 nan 8.290 nan 0.000 0.599 108 V N 1.213 121.090 119.914 -0.062 0.000 2.287 108 V HA -0.216 3.907 4.120 0.006 0.000 0.248 108 V C 3.155 179.238 176.094 -0.018 0.000 1.053 108 V CA 3.247 65.522 62.300 -0.043 0.000 1.027 108 V CB -1.125 30.673 31.823 -0.041 0.000 0.646 108 V HN 1.009 nan 8.190 nan 0.000 0.447 109 T N 0.252 114.796 114.554 -0.016 0.000 2.684 109 T HA -0.155 4.198 4.350 0.006 0.000 0.267 109 T C 1.900 176.624 174.700 0.041 0.000 1.036 109 T CA 1.665 63.769 62.100 0.006 0.000 1.148 109 T CB -0.778 68.088 68.868 -0.003 0.000 0.863 109 T HN 0.632 nan 8.240 nan 0.000 0.436 110 G N 1.136 109.962 108.800 0.044 0.000 2.459 110 G HA2 -0.194 3.770 3.960 0.006 0.000 0.217 110 G HA3 -0.194 3.770 3.960 0.006 0.000 0.217 110 G C 1.728 176.751 174.900 0.206 0.000 1.183 110 G CA 1.006 46.175 45.100 0.116 0.000 0.776 110 G HN 0.432 nan 8.290 nan 0.000 0.552 111 V N 1.674 121.622 119.914 0.056 0.000 2.332 111 V HA -0.155 3.969 4.120 0.006 0.000 0.248 111 V C 3.295 179.481 176.094 0.153 0.000 1.055 111 V CA 2.041 64.350 62.300 0.015 0.000 1.038 111 V CB -0.873 30.887 31.823 -0.104 0.000 0.651 111 V HN 0.481 nan 8.190 nan 0.000 0.450 112 A N 0.253 123.133 122.820 0.100 0.000 2.172 112 A HA 0.029 4.353 4.320 0.006 0.000 0.216 112 A C 2.244 179.892 177.584 0.106 0.000 1.154 112 A CA 1.417 53.505 52.037 0.085 0.000 0.701 112 A CB -0.753 18.273 19.000 0.043 0.000 0.789 112 A HN 0.555 nan 8.150 nan 0.000 0.465 113 G N -1.612 107.274 108.800 0.144 0.000 2.623 113 G HA2 0.098 4.061 3.960 0.006 0.000 0.214 113 G HA3 0.098 4.061 3.960 0.006 0.000 0.214 113 G C 0.390 175.292 174.900 0.004 0.000 1.138 113 G CA -0.094 45.040 45.100 0.056 0.000 0.794 113 G HN 0.380 nan 8.290 nan 0.000 0.535 114 F N 2.603 122.552 119.950 -0.003 0.000 2.626 114 F HA 0.181 4.711 4.527 0.007 0.000 0.374 114 F C 1.990 177.783 175.800 -0.012 0.000 1.184 114 F CA -0.017 57.982 58.000 -0.002 0.000 1.339 114 F CB -0.462 38.537 39.000 -0.003 0.000 1.730 114 F HN -0.071 nan 8.300 nan 0.000 0.650 115 T N -0.801 113.787 114.554 0.058 0.000 2.720 115 T HA -0.231 4.122 4.350 0.006 0.000 0.268 115 T C 1.958 176.676 174.700 0.031 0.000 1.037 115 T CA 1.625 63.747 62.100 0.036 0.000 1.144 115 T CB -0.108 68.760 68.868 0.001 0.000 0.864 115 T HN 0.319 nan 8.240 nan 0.000 0.444 116 N N 0.447 119.161 118.700 0.024 0.000 2.216 116 N HA -0.005 4.739 4.740 0.006 0.000 0.183 116 N C 1.833 177.357 175.510 0.025 0.000 1.017 116 N CA 0.449 53.507 53.050 0.014 0.000 0.861 116 N CB -0.508 37.980 38.487 0.002 0.000 0.986 116 N HN 0.150 nan 8.380 nan 0.000 0.428 117 V N 1.097 121.053 119.914 0.069 0.000 2.343 117 V HA -0.191 3.933 4.120 0.006 0.000 0.247 117 V C 2.180 178.273 176.094 -0.002 0.000 1.051 117 V CA 1.269 63.597 62.300 0.046 0.000 1.036 117 V CB -0.571 31.315 31.823 0.105 0.000 0.654 117 V HN 0.288 nan 8.190 nan 0.000 0.451 118 L N -0.366 120.873 121.223 0.027 0.000 2.042 118 L HA -0.234 4.110 4.340 0.006 0.000 0.210 118 L C 2.726 179.595 176.870 -0.002 0.000 1.076 118 L CA 2.102 56.951 54.840 0.014 0.000 0.749 118 L CB -0.650 41.433 42.059 0.040 0.000 0.893 118 L HN 0.278 nan 8.230 nan 0.000 0.432 119 R N 0.216 120.711 120.500 -0.007 0.000 2.073 119 R HA -0.177 4.167 4.340 0.006 0.000 0.234 119 R C 2.360 178.624 176.300 -0.060 0.000 1.134 119 R CA 1.602 57.686 56.100 -0.027 0.000 0.952 119 R CB -0.172 30.114 30.300 -0.023 0.000 0.850 119 R HN 0.229 nan 8.270 nan 0.000 0.433 120 M N 0.297 119.860 119.600 -0.062 0.000 2.117 120 M HA -0.176 4.307 4.480 0.006 0.000 0.262 120 M C 2.189 178.388 176.300 -0.168 0.000 1.065 120 M CA 1.586 56.824 55.300 -0.105 0.000 1.114 120 M CB -0.159 32.400 32.600 -0.068 0.000 1.361 120 M HN 0.206 nan 8.290 nan 0.000 0.408 121 L N -0.622 120.545 121.223 -0.093 0.000 2.017 121 L HA -0.241 4.102 4.340 0.006 0.000 0.208 121 L C 2.621 179.435 176.870 -0.092 0.000 1.073 121 L CA 1.425 56.248 54.840 -0.028 0.000 0.745 121 L CB -0.662 41.434 42.059 0.062 0.000 0.894 121 L HN 0.398 nan 8.230 nan 0.000 0.432 122 Q N -0.222 119.543 119.800 -0.058 0.000 2.170 122 Q HA -0.239 4.105 4.340 0.006 0.000 0.203 122 Q C 1.738 177.665 176.000 -0.122 0.000 0.976 122 Q CA 1.351 57.125 55.803 -0.048 0.000 0.858 122 Q CB 0.170 28.897 28.738 -0.018 0.000 0.907 122 Q HN 0.512 nan 8.270 nan 0.000 0.433 123 Q N -0.446 119.241 119.800 -0.188 0.000 2.320 123 Q HA 0.069 4.412 4.340 0.006 0.000 0.201 123 Q C -0.610 175.155 176.000 -0.393 0.000 0.910 123 Q CA 0.031 55.702 55.803 -0.220 0.000 0.946 123 Q CB 0.595 29.235 28.738 -0.162 0.000 1.062 123 Q HN 0.132 nan 8.270 nan 0.000 0.503 124 K N 0.126 120.117 120.400 -0.682 0.000 3.129 124 K HA -0.212 4.112 4.320 0.006 0.000 0.273 124 K C -0.731 175.016 176.600 -1.422 0.000 1.123 124 K CA 0.476 55.878 56.287 -1.475 0.000 0.800 124 K CB -1.200 30.808 32.500 -0.819 0.000 1.238 124 K HN 0.262 nan 8.250 nan 0.000 0.492 125 R N 0.378 120.383 120.500 -0.824 0.000 3.657 125 R HA 0.068 4.412 4.340 0.006 0.000 0.220 125 R C 0.681 176.831 176.300 -0.251 0.000 1.548 125 R CA -0.192 55.643 56.100 -0.441 0.000 1.465 125 R CB -0.247 29.913 30.300 -0.235 0.000 1.330 125 R HN 0.309 nan 8.270 nan 0.000 0.707 126 W N 0.497 121.798 121.300 0.001 0.000 2.358 126 W HA -0.159 4.505 4.660 0.006 0.000 0.303 126 W C 1.337 177.862 176.519 0.009 0.000 1.208 126 W CA 0.121 57.475 57.345 0.014 0.000 1.274 126 W CB 0.025 29.502 29.460 0.029 0.000 1.138 126 W HN 0.350 nan 8.180 nan 0.000 0.515 127 D N 0.546 121.066 120.400 0.200 0.000 2.084 127 D HA -0.166 4.478 4.640 0.006 0.000 0.194 127 D C 1.796 178.136 176.300 0.066 0.000 0.990 127 D CA 1.613 55.682 54.000 0.115 0.000 0.826 127 D CB -0.593 40.251 40.800 0.073 0.000 0.971 127 D HN 0.256 nan 8.370 nan 0.000 0.453 128 E N 0.662 120.881 120.200 0.033 0.000 2.051 128 E HA -0.137 4.217 4.350 0.006 0.000 0.192 128 E C 2.122 178.734 176.600 0.021 0.000 0.991 128 E CA 1.100 57.507 56.400 0.012 0.000 0.799 128 E CB -0.129 29.563 29.700 -0.014 0.000 0.748 128 E HN 0.197 nan 8.360 nan 0.000 0.449 129 A N 1.615 124.453 122.820 0.029 0.000 1.884 129 A HA -0.273 4.051 4.320 0.006 0.000 0.219 129 A C 2.438 180.039 177.584 0.028 0.000 1.197 129 A CA 2.229 54.279 52.037 0.022 0.000 0.637 129 A CB -1.026 17.994 19.000 0.033 0.000 0.827 129 A HN 0.326 nan 8.150 nan 0.000 0.450 130 A N -0.852 122.009 122.820 0.068 0.000 1.908 130 A HA -0.021 4.302 4.320 0.006 0.000 0.218 130 A C 2.246 179.824 177.584 -0.010 0.000 1.181 130 A CA 1.940 54.011 52.037 0.057 0.000 0.627 130 A CB -0.982 18.071 19.000 0.088 0.000 0.818 130 A HN 0.485 nan 8.150 nan 0.000 0.445 131 V N 0.867 120.778 119.914 -0.005 0.000 2.343 131 V HA -0.266 3.858 4.120 0.006 0.000 0.247 131 V C 2.188 178.268 176.094 -0.022 0.000 1.051 131 V CA 2.120 64.401 62.300 -0.031 0.000 1.036 131 V CB -0.951 30.864 31.823 -0.012 0.000 0.654 131 V HN 0.609 nan 8.190 nan 0.000 0.451 132 N N -0.140 118.570 118.700 0.017 0.000 2.216 132 N HA -0.014 4.730 4.740 0.006 0.000 0.183 132 N C 1.877 177.461 175.510 0.124 0.000 1.017 132 N CA 0.968 54.056 53.050 0.063 0.000 0.861 132 N CB -0.028 38.505 38.487 0.076 0.000 0.986 132 N HN 0.381 nan 8.380 nan 0.000 0.428 133 L N 0.968 122.245 121.223 0.091 0.000 2.141 133 L HA -0.075 4.269 4.340 0.006 0.000 0.209 133 L C 2.466 179.346 176.870 0.017 0.000 1.094 133 L CA 0.531 55.446 54.840 0.124 0.000 0.763 133 L CB -0.316 41.803 42.059 0.100 0.000 0.908 133 L HN 0.145 nan 8.230 nan 0.000 0.437 134 A N 0.718 123.424 122.820 -0.190 0.000 2.015 134 A HA -0.186 4.138 4.320 0.006 0.000 0.219 134 A C 2.098 179.512 177.584 -0.283 0.000 1.163 134 A CA 1.512 53.188 52.037 -0.601 0.000 0.646 134 A CB -0.323 18.341 19.000 -0.560 0.000 0.806 134 A HN 0.523 nan 8.150 nan 0.000 0.448 135 K N 0.678 121.056 120.400 -0.036 0.000 2.387 135 K HA 0.120 4.444 4.320 0.006 0.000 0.198 135 K C 0.453 177.152 176.600 0.166 0.000 1.022 135 K CA 0.471 56.796 56.287 0.065 0.000 1.128 135 K CB -0.128 32.398 32.500 0.043 0.000 0.853 135 K HN 0.383 nan 8.250 nan 0.000 0.523 136 S N 0.899 116.762 115.700 0.272 0.000 2.600 136 S HA 0.075 4.549 4.470 0.006 0.000 0.265 136 S C 1.073 175.889 174.600 0.360 0.000 1.325 136 S CA -0.532 57.929 58.200 0.436 0.000 1.002 136 S CB 1.683 65.307 63.200 0.706 0.000 0.921 136 S HN 0.471 nan 8.310 nan 0.000 0.554 137 R N 0.527 121.247 120.500 0.365 0.000 2.092 137 R HA -0.069 4.274 4.340 0.006 0.000 0.231 137 R C 1.919 178.414 176.300 0.325 0.000 1.119 137 R CA 1.737 58.003 56.100 0.276 0.000 0.970 137 R CB -1.256 29.176 30.300 0.221 0.000 0.864 137 R HN 0.830 nan 8.270 nan 0.000 0.440 138 W N 0.544 121.977 121.300 0.222 0.000 2.302 138 W HA -0.305 4.359 4.660 0.006 0.000 0.320 138 W C 1.888 178.494 176.519 0.146 0.000 1.241 138 W CA 2.133 59.574 57.345 0.160 0.000 1.264 138 W CB -1.188 28.349 29.460 0.128 0.000 1.154 138 W HN 0.266 nan 8.180 nan 0.000 0.483 139 Y N 1.559 121.808 120.300 -0.084 0.000 2.163 139 Y HA -0.206 4.347 4.550 0.006 0.000 0.288 139 Y C 2.284 178.086 175.900 -0.163 0.000 1.136 139 Y CA 2.549 60.452 58.100 -0.328 0.000 1.147 139 Y CB -0.929 37.412 38.460 -0.199 0.000 0.987 139 Y HN -0.117 nan 8.280 nan 0.000 0.509 140 N N -0.007 118.745 118.700 0.087 0.000 2.289 140 N HA -0.153 4.591 4.740 0.006 0.000 0.184 140 N C 1.517 176.986 175.510 -0.068 0.000 1.016 140 N CA 1.507 54.573 53.050 0.028 0.000 0.872 140 N CB -0.168 38.384 38.487 0.109 0.000 0.973 140 N HN 0.566 nan 8.380 nan 0.000 0.433 141 Q N -1.431 118.337 119.800 -0.054 0.000 2.349 141 Q HA 0.196 4.540 4.340 0.006 0.000 0.209 141 Q C 0.097 176.038 176.000 -0.099 0.000 0.920 141 Q CA 0.526 56.298 55.803 -0.051 0.000 0.901 141 Q CB 0.682 29.425 28.738 0.009 0.000 1.021 141 Q HN 0.291 nan 8.270 nan 0.000 0.519 142 c N 1.750 120.245 118.600 -0.176 0.000 2.808 142 c HA 0.291 4.865 4.570 0.006 0.000 0.261 142 c C -1.670 172.177 174.090 -0.404 0.000 1.574 142 c CA -1.104 55.104 56.329 -0.201 0.000 1.611 142 c CB -0.317 42.146 42.510 -0.079 0.000 2.726 142 c HN 0.276 nan 8.230 nan 0.000 0.528 143 P HA -0.089 nan 4.420 nan 0.000 0.221 143 P C 1.086 178.105 177.300 -0.468 0.000 1.150 143 P CA 1.551 64.207 63.100 -0.741 0.000 0.800 143 P CB 0.211 31.554 31.700 -0.594 0.000 0.787 144 D N -0.974 119.264 120.400 -0.270 0.000 2.213 144 D HA -0.028 4.616 4.640 0.006 0.000 0.205 144 D C 2.017 178.248 176.300 -0.115 0.000 0.961 144 D CA 0.757 54.660 54.000 -0.162 0.000 0.853 144 D CB -0.080 40.658 40.800 -0.104 0.000 0.967 144 D HN 0.032 nan 8.370 nan 0.000 0.496 145 R N 0.673 121.112 120.500 -0.101 0.000 2.153 145 R HA 0.089 4.432 4.340 0.006 0.000 0.218 145 R C 1.916 178.210 176.300 -0.010 0.000 1.072 145 R CA 0.923 57.031 56.100 0.013 0.000 0.990 145 R CB -0.064 30.301 30.300 0.109 0.000 0.889 145 R HN 0.067 nan 8.270 nan 0.000 0.452 146 A N 0.679 123.320 122.820 -0.299 0.000 1.997 146 A HA -0.031 4.292 4.320 0.006 0.000 0.212 146 A C 1.694 179.144 177.584 -0.224 0.000 1.178 146 A CA 0.686 52.366 52.037 -0.595 0.000 0.698 146 A CB -0.138 18.042 19.000 -1.366 0.000 0.842 146 A HN 0.344 nan 8.150 nan 0.000 0.458 147 K N 0.212 120.528 120.400 -0.140 0.000 2.032 147 K HA -0.158 4.165 4.320 0.006 0.000 0.209 147 K C 1.889 178.505 176.600 0.025 0.000 1.048 147 K CA 1.655 57.969 56.287 0.044 0.000 0.927 147 K CB -0.353 32.135 32.500 -0.020 0.000 0.712 147 K HN 0.321 nan 8.250 nan 0.000 0.441 148 R N 0.868 121.337 120.500 -0.051 0.000 2.115 148 R HA -0.001 4.342 4.340 0.006 0.000 0.226 148 R C 2.351 178.693 176.300 0.069 0.000 1.100 148 R CA 1.029 57.049 56.100 -0.135 0.000 0.980 148 R CB -0.300 29.676 30.300 -0.541 0.000 0.875 148 R HN 0.061 nan 8.270 nan 0.000 0.445 149 V N 1.557 121.581 119.914 0.183 0.000 2.307 149 V HA -0.238 3.886 4.120 0.006 0.000 0.245 149 V C 2.324 178.566 176.094 0.246 0.000 1.045 149 V CA 1.473 63.929 62.300 0.259 0.000 1.024 149 V CB -0.404 31.698 31.823 0.466 0.000 0.651 149 V HN 0.210 nan 8.190 nan 0.000 0.449 150 I N 0.541 121.275 120.570 0.273 0.000 2.151 150 I HA -0.254 3.920 4.170 0.006 0.000 0.243 150 I C 2.527 178.754 176.117 0.183 0.000 1.080 150 I CA 2.142 63.606 61.300 0.273 0.000 1.339 150 I CB -1.978 36.085 38.000 0.105 0.000 1.039 150 I HN 0.330 nan 8.210 nan 0.000 0.409 151 T N 0.679 115.289 114.554 0.095 0.000 2.788 151 T HA -0.125 4.229 4.350 0.006 0.000 0.268 151 T C 1.902 176.609 174.700 0.012 0.000 1.044 151 T CA 1.884 64.010 62.100 0.043 0.000 1.139 151 T CB -0.324 68.550 68.868 0.010 0.000 0.867 151 T HN 0.388 nan 8.240 nan 0.000 0.454 152 T N 1.535 116.084 114.554 -0.007 0.000 2.821 152 T HA -0.004 4.350 4.350 0.006 0.000 0.267 152 T C 1.519 176.077 174.700 -0.237 0.000 1.046 152 T CA 0.854 62.864 62.100 -0.150 0.000 1.139 152 T CB -0.421 68.330 68.868 -0.195 0.000 0.871 152 T HN 0.266 nan 8.240 nan 0.000 0.454 153 F N 1.359 121.249 119.950 -0.099 0.000 2.186 153 F HA 0.089 4.620 4.527 0.006 0.000 0.299 153 F C 2.538 178.234 175.800 -0.175 0.000 1.090 153 F CA 0.626 58.544 58.000 -0.136 0.000 1.307 153 F CB -0.332 38.679 39.000 0.019 0.000 1.019 153 F HN -0.020 nan 8.300 nan 0.000 0.489 154 R N -0.105 120.468 120.500 0.122 0.000 2.075 154 R HA -0.144 4.199 4.340 0.006 0.000 0.232 154 R C 2.093 178.346 176.300 -0.079 0.000 1.126 154 R CA 2.092 58.240 56.100 0.079 0.000 0.963 154 R CB -0.370 29.982 30.300 0.086 0.000 0.858 154 R HN 0.408 nan 8.270 nan 0.000 0.435 155 T N -4.587 109.882 114.554 -0.143 0.000 3.023 155 T HA 0.187 4.541 4.350 0.006 0.000 0.249 155 T C 1.315 175.848 174.700 -0.278 0.000 1.050 155 T CA 0.525 62.528 62.100 -0.162 0.000 1.088 155 T CB 0.560 69.371 68.868 -0.095 0.000 0.946 155 T HN 0.375 nan 8.240 nan 0.000 0.480 156 G N 2.117 110.687 108.800 -0.383 0.000 2.203 156 G HA2 -0.240 3.723 3.960 0.006 0.000 0.263 156 G HA3 -0.240 3.723 3.960 0.006 0.000 0.263 156 G C 0.251 174.925 174.900 -0.378 0.000 1.012 156 G CA 0.883 45.710 45.100 -0.454 0.000 0.749 156 G HN 1.219 nan 8.290 nan 0.000 0.512 157 T N -4.701 109.673 114.554 -0.300 0.000 2.927 157 T HA 0.570 4.923 4.350 0.006 0.000 0.286 157 T C 0.576 175.139 174.700 -0.228 0.000 1.040 157 T CA -0.524 61.442 62.100 -0.224 0.000 1.010 157 T CB 1.434 70.262 68.868 -0.067 0.000 1.177 157 T HN 0.249 nan 8.240 nan 0.000 0.546 158 W N 0.091 121.386 121.300 -0.008 0.000 3.388 158 W HA 0.220 4.882 4.660 0.003 0.000 0.324 158 W C 0.971 177.551 176.519 0.101 0.000 1.250 158 W CA -0.558 56.816 57.345 0.048 0.000 1.809 158 W CB 0.191 29.658 29.460 0.011 0.000 1.083 158 W HN 0.742 nan 8.180 nan 0.000 0.685 159 D N 0.484 121.025 120.400 0.234 0.000 2.178 159 D HA -0.173 4.471 4.640 0.006 0.000 0.201 159 D C 2.222 178.594 176.300 0.119 0.000 0.980 159 D CA 1.424 55.513 54.000 0.149 0.000 0.842 159 D CB -0.436 40.407 40.800 0.072 0.000 0.948 159 D HN 0.172 nan 8.370 nan 0.000 0.472 160 A N -0.394 122.491 122.820 0.110 0.000 2.125 160 A HA -0.160 4.163 4.320 0.006 0.000 0.219 160 A C 1.280 178.742 177.584 -0.203 0.000 1.156 160 A CA 0.917 52.917 52.037 -0.062 0.000 0.671 160 A CB -0.557 18.357 19.000 -0.142 0.000 0.794 160 A HN 0.282 nan 8.150 nan 0.000 0.459 161 Y N -0.461 119.913 120.300 0.123 0.000 2.467 161 Y HA 0.174 4.729 4.550 0.008 0.000 0.250 161 Y C 1.295 177.218 175.900 0.040 0.000 1.155 161 Y CA -0.206 57.947 58.100 0.089 0.000 1.249 161 Y CB 0.313 38.849 38.460 0.128 0.000 1.146 161 Y HN 0.143 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.493 120.400 0.155 0.000 2.780 162 K HA 0.000 4.324 4.320 0.006 0.000 0.191 162 K CA 0.000 56.344 56.287 0.094 0.000 0.838 162 K CB 0.000 32.553 32.500 0.089 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543