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 3gun_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 0.000 175.758 176.300 -0.903 0.000 1.140 1 M CA 0.000 54.817 55.300 -0.805 0.000 0.988 1 M CB 0.000 31.830 32.600 -1.283 0.000 1.302 2 N N 1.567 119.792 118.700 -0.791 0.000 3.116 2 N HA 0.443 5.187 4.740 0.007 0.000 0.244 2 N C -0.228 175.107 175.510 -0.291 0.000 1.485 2 N CA -0.669 52.142 53.050 -0.398 0.000 0.884 2 N CB 0.250 38.691 38.487 -0.076 0.000 1.415 2 N HN 0.568 nan 8.380 nan 0.000 0.524 3 I N -0.263 120.234 120.570 -0.121 0.000 2.286 3 I HA 0.041 4.215 4.170 0.007 0.000 0.248 3 I C 0.973 176.861 176.117 -0.382 0.000 1.115 3 I CA 1.356 62.505 61.300 -0.251 0.000 1.392 3 I CB -0.516 37.265 38.000 -0.365 0.000 1.065 3 I HN 0.590 nan 8.210 nan 0.000 0.418 4 F N 0.985 120.875 119.950 -0.100 0.000 2.113 4 F HA -0.136 4.394 4.527 0.004 0.000 0.297 4 F C 2.509 178.376 175.800 0.111 0.000 1.103 4 F CA 1.765 59.769 58.000 0.008 0.000 1.248 4 F CB -0.931 38.043 39.000 -0.042 0.000 0.999 4 F HN 0.095 nan 8.300 nan 0.000 0.475 5 E N -0.156 120.123 120.200 0.131 0.000 2.106 5 E HA -0.233 4.121 4.350 0.007 0.000 0.192 5 E C 2.214 178.782 176.600 -0.053 0.000 0.984 5 E CA 1.132 57.545 56.400 0.021 0.000 0.806 5 E CB -0.265 29.386 29.700 -0.082 0.000 0.750 5 E HN 0.397 nan 8.360 nan 0.000 0.458 6 M N 0.595 120.078 119.600 -0.194 0.000 2.086 6 M HA -0.196 4.288 4.480 0.007 0.000 0.261 6 M C 2.051 178.291 176.300 -0.099 0.000 1.067 6 M CA 1.558 56.658 55.300 -0.333 0.000 1.116 6 M CB 0.015 32.327 32.600 -0.480 0.000 1.348 6 M HN 0.143 nan 8.290 nan 0.000 0.407 7 L N -0.507 120.676 121.223 -0.068 0.000 2.156 7 L HA -0.168 4.176 4.340 0.007 0.000 0.208 7 L C 2.598 179.444 176.870 -0.040 0.000 1.095 7 L CA 0.958 55.762 54.840 -0.059 0.000 0.770 7 L CB -0.509 41.429 42.059 -0.202 0.000 0.914 7 L HN 0.303 nan 8.230 nan 0.000 0.439 8 R N 0.008 120.499 120.500 -0.015 0.000 2.091 8 R HA -0.165 4.179 4.340 0.007 0.000 0.238 8 R C 2.240 178.533 176.300 -0.012 0.000 1.136 8 R CA 1.445 57.489 56.100 -0.093 0.000 0.959 8 R CB -0.408 29.866 30.300 -0.042 0.000 0.856 8 R HN 0.356 nan 8.270 nan 0.000 0.437 9 I N 0.746 121.349 120.570 0.056 0.000 2.252 9 I HA -0.258 3.916 4.170 0.007 0.000 0.245 9 I C 1.572 177.761 176.117 0.120 0.000 1.102 9 I CA 1.250 62.615 61.300 0.108 0.000 1.385 9 I CB -0.240 37.892 38.000 0.220 0.000 1.064 9 I HN 0.097 nan 8.210 nan 0.000 0.414 10 D N 0.328 120.826 120.400 0.165 0.000 2.149 10 D HA -0.113 4.531 4.640 0.007 0.000 0.201 10 D C 2.054 178.439 176.300 0.142 0.000 0.972 10 D CA 1.070 55.176 54.000 0.178 0.000 0.835 10 D CB -0.019 40.929 40.800 0.247 0.000 0.966 10 D HN 0.355 nan 8.370 nan 0.000 0.476 11 E N 0.000 120.265 120.200 0.107 0.000 2.389 11 E HA 0.224 4.578 4.350 0.007 0.000 0.199 11 E C 1.316 177.961 176.600 0.076 0.000 0.978 11 E CA 0.413 56.894 56.400 0.136 0.000 0.912 11 E CB 0.997 30.791 29.700 0.157 0.000 0.907 11 E HN 0.170 nan 8.360 nan 0.000 0.494 12 G N 1.813 110.617 108.800 0.006 0.000 2.752 12 G HA2 -0.255 3.709 3.960 0.007 0.000 0.234 12 G HA3 -0.255 3.709 3.960 0.007 0.000 0.234 12 G C -0.814 174.046 174.900 -0.066 0.000 1.367 12 G CA -0.058 45.020 45.100 -0.036 0.000 0.879 12 G HN 0.183 nan 8.290 nan 0.000 0.563 13 L N 0.223 121.403 121.223 -0.071 0.000 2.381 13 L HA 0.889 5.233 4.340 0.007 0.000 0.274 13 L C -0.188 176.645 176.870 -0.061 0.000 0.988 13 L CA -0.781 54.021 54.840 -0.063 0.000 0.824 13 L CB 1.631 43.650 42.059 -0.067 0.000 1.263 13 L HN 0.744 nan 8.230 nan 0.000 0.410 14 R N 6.203 126.685 120.500 -0.030 0.000 2.538 14 R HA 0.487 4.831 4.340 0.007 0.000 0.292 14 R C -0.950 175.371 176.300 0.034 0.000 1.008 14 R CA -0.502 55.560 56.100 -0.063 0.000 0.896 14 R CB 1.763 31.915 30.300 -0.247 0.000 1.187 14 R HN 0.743 nan 8.270 nan 0.000 0.440 15 L N 2.791 124.027 121.223 0.021 0.000 3.094 15 L HA 0.337 4.681 4.340 0.007 0.000 0.254 15 L C -0.062 176.844 176.870 0.060 0.000 1.298 15 L CA -0.229 54.638 54.840 0.045 0.000 1.050 15 L CB -0.170 41.903 42.059 0.022 0.000 1.420 15 L HN 0.457 nan 8.230 nan 0.000 0.548 16 K N -0.772 119.687 120.400 0.099 0.000 2.562 16 K HA 0.483 4.807 4.320 0.007 0.000 0.267 16 K C -0.773 175.950 176.600 0.205 0.000 0.938 16 K CA -0.930 55.425 56.287 0.114 0.000 0.840 16 K CB 1.904 34.451 32.500 0.078 0.000 1.390 16 K HN -0.091 nan 8.250 nan 0.000 0.428 17 I N 3.475 124.146 120.570 0.168 0.000 2.828 17 I HA -0.069 4.105 4.170 0.007 0.000 0.292 17 I C -0.382 175.916 176.117 0.302 0.000 1.206 17 I CA 0.317 61.737 61.300 0.200 0.000 1.420 17 I CB -0.492 37.558 38.000 0.084 0.000 1.368 17 I HN 0.572 nan 8.210 nan 0.000 0.556 18 Y N 4.880 125.269 120.300 0.148 0.000 2.602 18 Y HA 0.596 5.149 4.550 0.006 0.000 0.342 18 Y C -0.749 175.256 175.900 0.175 0.000 1.029 18 Y CA -1.977 56.210 58.100 0.145 0.000 1.080 18 Y CB 0.802 39.320 38.460 0.096 0.000 1.284 18 Y HN 0.234 nan 8.280 nan 0.000 0.485 19 K N 3.346 123.805 120.400 0.098 0.000 2.263 19 K HA 0.122 4.446 4.320 0.007 0.000 0.282 19 K C -0.661 175.907 176.600 -0.054 0.000 1.089 19 K CA -0.557 55.683 56.287 -0.078 0.000 0.907 19 K CB 0.315 32.771 32.500 -0.073 0.000 1.148 19 K HN 0.859 nan 8.250 nan 0.000 0.470 20 D N 1.399 121.670 120.400 -0.214 0.000 2.349 20 D HA -0.115 4.529 4.640 0.007 0.000 0.239 20 D C 1.289 177.632 176.300 0.072 0.000 1.315 20 D CA -0.441 53.554 54.000 -0.008 0.000 0.937 20 D CB 0.260 41.042 40.800 -0.030 0.000 1.133 20 D HN 0.616 nan 8.370 nan 0.000 0.489 21 c N -2.006 116.676 118.600 0.136 0.000 2.413 21 c HA -0.033 4.541 4.570 0.007 0.000 0.292 21 c C 1.624 175.739 174.090 0.041 0.000 1.435 21 c CA 0.233 56.616 56.329 0.089 0.000 1.791 21 c CB -1.568 41.004 42.510 0.104 0.000 1.784 21 c HN 0.626 nan 8.230 nan 0.000 0.548 22 E N 0.480 120.697 120.200 0.030 0.000 2.474 22 E HA 0.325 4.679 4.350 0.007 0.000 0.195 22 E C 1.647 178.038 176.600 -0.349 0.000 1.039 22 E CA 0.440 56.794 56.400 -0.077 0.000 0.881 22 E CB 0.137 29.871 29.700 0.056 0.000 0.970 22 E HN 0.739 nan 8.360 nan 0.000 0.486 23 G N 0.874 109.518 108.800 -0.259 0.000 2.136 23 G HA2 -0.281 3.683 3.960 0.007 0.000 0.242 23 G HA3 -0.281 3.683 3.960 0.007 0.000 0.242 23 G C -0.473 174.147 174.900 -0.467 0.000 0.989 23 G CA -0.089 44.806 45.100 -0.341 0.000 0.682 23 G HN 0.179 nan 8.290 nan 0.000 0.522 24 Y N -0.505 119.661 120.300 -0.223 0.000 2.361 24 Y HA 0.627 5.181 4.550 0.007 0.000 0.332 24 Y C 0.657 176.381 175.900 -0.294 0.000 1.101 24 Y CA -1.859 56.067 58.100 -0.291 0.000 1.137 24 Y CB 0.676 39.033 38.460 -0.171 0.000 1.207 24 Y HN 0.163 nan 8.280 nan 0.000 0.463 25 Y N 1.468 121.800 120.300 0.054 0.000 2.650 25 Y HA 0.268 4.821 4.550 0.006 0.000 0.331 25 Y C 0.556 176.385 175.900 -0.118 0.000 1.165 25 Y CA -0.013 58.057 58.100 -0.049 0.000 1.473 25 Y CB -0.086 38.373 38.460 -0.002 0.000 1.224 25 Y HN 0.462 nan 8.280 nan 0.000 0.533 26 T N 4.787 119.287 114.554 -0.090 0.000 2.900 26 T HA 0.723 5.077 4.350 0.007 0.000 0.303 26 T C -1.134 173.560 174.700 -0.011 0.000 1.142 26 T CA -0.709 61.262 62.100 -0.215 0.000 1.007 26 T CB 2.088 70.575 68.868 -0.634 0.000 1.156 26 T HN 0.545 nan 8.240 nan 0.000 0.490 27 I N -0.277 120.424 120.570 0.218 0.000 3.181 27 I HA 0.585 4.759 4.170 0.007 0.000 0.311 27 I C 0.628 176.932 176.117 0.311 0.000 1.287 27 I CA 0.323 61.822 61.300 0.332 0.000 0.958 27 I CB 1.611 39.745 38.000 0.224 0.000 1.294 27 I HN 0.909 nan 8.210 nan 0.000 0.467 28 G N 4.158 113.091 108.800 0.221 0.000 2.543 28 G HA2 -0.272 3.692 3.960 0.007 0.000 0.286 28 G HA3 -0.272 3.692 3.960 0.007 0.000 0.286 28 G C -0.137 174.835 174.900 0.119 0.000 1.153 28 G CA 0.380 45.565 45.100 0.142 0.000 0.968 28 G HN 0.752 nan 8.290 nan 0.000 0.544 29 I N 2.537 123.167 120.570 0.100 0.000 2.479 29 I HA 0.491 4.665 4.170 0.007 0.000 0.279 29 I C 1.314 177.612 176.117 0.300 0.000 1.102 29 I CA 0.511 61.807 61.300 -0.006 0.000 1.196 29 I CB 0.443 38.094 38.000 -0.581 0.000 1.427 29 I HN 1.811 nan 8.210 nan 0.000 0.503 30 G N 3.104 112.122 108.800 0.364 0.000 2.249 30 G HA2 -0.344 3.620 3.960 0.007 0.000 0.273 30 G HA3 -0.344 3.620 3.960 0.007 0.000 0.273 30 G C 0.162 175.222 174.900 0.265 0.000 1.036 30 G CA 0.152 45.506 45.100 0.422 0.000 0.824 30 G HN 0.793 nan 8.290 nan 0.000 0.504 31 H N -0.434 118.731 119.070 0.158 0.000 2.934 31 H HA 0.479 5.039 4.556 0.006 0.000 0.273 31 H C 0.707 176.029 175.328 -0.009 0.000 1.121 31 H CA -0.720 55.352 56.048 0.040 0.000 1.451 31 H CB 0.387 30.201 29.762 0.086 0.000 1.469 31 H HN 0.376 nan 8.280 nan 0.000 0.476 32 L N 6.113 127.055 121.223 -0.469 0.000 2.500 32 L HA 0.055 4.399 4.340 0.007 0.000 0.272 32 L C 0.049 176.660 176.870 -0.432 0.000 1.149 32 L CA 0.360 54.982 54.840 -0.364 0.000 0.897 32 L CB 0.167 42.037 42.059 -0.314 0.000 1.178 32 L HN 0.856 nan 8.230 nan 0.000 0.473 33 L N 3.304 124.429 121.223 -0.163 0.000 2.102 33 L HA 0.153 4.497 4.340 0.007 0.000 0.202 33 L C 0.913 177.760 176.870 -0.038 0.000 1.076 33 L CA 0.994 55.810 54.840 -0.040 0.000 0.761 33 L CB -0.168 41.939 42.059 0.080 0.000 0.921 33 L HN 0.803 nan 8.230 nan 0.000 0.444 34 T N -2.028 112.515 114.554 -0.018 0.000 2.893 34 T HA 0.178 4.532 4.350 0.007 0.000 0.337 34 T C -0.414 174.244 174.700 -0.070 0.000 1.587 34 T CA -0.693 61.392 62.100 -0.025 0.000 1.066 34 T CB 1.390 70.293 68.868 0.058 0.000 1.414 34 T HN -0.021 nan 8.240 nan 0.000 0.488 35 K N 1.313 121.619 120.400 -0.156 0.000 2.404 35 K HA 0.195 4.519 4.320 0.007 0.000 0.194 35 K C 0.817 177.432 176.600 0.024 0.000 1.023 35 K CA -0.147 56.003 56.287 -0.228 0.000 1.094 35 K CB 0.405 32.672 32.500 -0.389 0.000 0.841 35 K HN 0.433 nan 8.250 nan 0.000 0.523 36 S N 2.233 117.975 115.700 0.070 0.000 2.564 36 S HA 0.112 4.586 4.470 0.007 0.000 0.278 36 S C -1.509 173.212 174.600 0.202 0.000 1.333 36 S CA -1.390 56.882 58.200 0.119 0.000 1.048 36 S CB 0.770 64.033 63.200 0.106 0.000 0.900 36 S HN 0.049 nan 8.310 nan 0.000 0.505 37 P HA 0.083 nan 4.420 nan 0.000 0.245 37 P C -0.296 177.250 177.300 0.409 0.000 1.212 37 P CA 0.273 63.479 63.100 0.177 0.000 0.774 37 P CB -0.121 31.634 31.700 0.091 0.000 0.999 38 D N 0.400 121.014 120.400 0.357 0.000 2.317 38 D HA 0.053 4.697 4.640 0.007 0.000 0.234 38 D C 1.104 177.395 176.300 -0.014 0.000 1.112 38 D CA -0.613 53.499 54.000 0.187 0.000 0.840 38 D CB 0.895 41.745 40.800 0.083 0.000 1.078 38 D HN -0.247 nan 8.370 nan 0.000 0.486 39 L N 5.182 126.241 121.223 -0.274 0.000 2.081 39 L HA -0.189 4.155 4.340 0.007 0.000 0.212 39 L C 1.389 178.053 176.870 -0.343 0.000 1.080 39 L CA 1.769 56.208 54.840 -0.670 0.000 0.754 39 L CB -0.736 41.084 42.059 -0.399 0.000 0.893 39 L HN 0.397 nan 8.230 nan 0.000 0.433 40 N N 0.406 119.008 118.700 -0.163 0.000 2.036 40 N HA -0.202 4.542 4.740 0.007 0.000 0.195 40 N C 1.885 177.345 175.510 -0.083 0.000 1.037 40 N CA 1.891 54.884 53.050 -0.096 0.000 0.855 40 N CB -0.721 37.737 38.487 -0.048 0.000 1.033 40 N HN 0.558 nan 8.380 nan 0.000 0.423 41 A N 0.513 123.296 122.820 -0.063 0.000 1.986 41 A HA -0.054 4.270 4.320 0.007 0.000 0.220 41 A C 2.267 179.829 177.584 -0.037 0.000 1.171 41 A CA 2.092 54.113 52.037 -0.027 0.000 0.640 41 A CB -0.774 18.235 19.000 0.015 0.000 0.811 41 A HN 0.363 nan 8.150 nan 0.000 0.451 42 A N -0.592 122.163 122.820 -0.109 0.000 2.016 42 A HA -0.032 4.292 4.320 0.007 0.000 0.217 42 A C 2.065 179.608 177.584 -0.069 0.000 1.162 42 A CA 1.456 53.436 52.037 -0.095 0.000 0.662 42 A CB -0.261 18.580 19.000 -0.265 0.000 0.812 42 A HN 0.545 nan 8.150 nan 0.000 0.450 43 K N 0.442 120.786 120.400 -0.094 0.000 2.103 43 K HA -0.091 4.233 4.320 0.007 0.000 0.204 43 K C 2.368 178.955 176.600 -0.022 0.000 1.052 43 K CA 1.522 57.777 56.287 -0.053 0.000 0.945 43 K CB -0.148 32.316 32.500 -0.060 0.000 0.722 43 K HN 0.630 nan 8.250 nan 0.000 0.443 44 S N 1.114 116.801 115.700 -0.022 0.000 2.387 44 S HA -0.071 4.403 4.470 0.007 0.000 0.226 44 S C 1.800 176.403 174.600 0.005 0.000 1.026 44 S CA 0.594 58.789 58.200 -0.008 0.000 0.972 44 S CB -0.088 63.106 63.200 -0.009 0.000 0.814 44 S HN 0.122 nan 8.310 nan 0.000 0.477 45 E N 1.510 121.717 120.200 0.011 0.000 2.085 45 E HA -0.092 4.262 4.350 0.007 0.000 0.194 45 E C 2.024 178.655 176.600 0.052 0.000 0.994 45 E CA 1.001 57.421 56.400 0.034 0.000 0.801 45 E CB -0.715 29.011 29.700 0.042 0.000 0.743 45 E HN 0.513 nan 8.360 nan 0.000 0.453 46 L N 1.793 123.043 121.223 0.045 0.000 1.989 46 L HA -0.194 4.150 4.340 0.007 0.000 0.211 46 L C 1.568 178.449 176.870 0.018 0.000 1.071 46 L CA 2.057 56.922 54.840 0.042 0.000 0.749 46 L CB -0.607 41.475 42.059 0.039 0.000 0.890 46 L HN -0.084 nan 8.230 nan 0.000 0.431 47 D N -0.381 120.026 120.400 0.011 0.000 2.123 47 D HA -0.226 4.418 4.640 0.007 0.000 0.196 47 D C 2.182 178.485 176.300 0.006 0.000 0.992 47 D CA 1.456 55.460 54.000 0.005 0.000 0.833 47 D CB -0.119 40.682 40.800 0.002 0.000 0.954 47 D HN 0.366 nan 8.370 nan 0.000 0.455 48 K N 0.314 120.721 120.400 0.011 0.000 2.063 48 K HA -0.105 4.219 4.320 0.007 0.000 0.208 48 K C 1.948 178.555 176.600 0.013 0.000 1.048 48 K CA 1.378 57.673 56.287 0.013 0.000 0.928 48 K CB -0.077 32.434 32.500 0.018 0.000 0.713 48 K HN 0.066 nan 8.250 nan 0.000 0.442 49 A N 0.698 123.529 122.820 0.017 0.000 1.969 49 A HA -0.082 4.242 4.320 0.007 0.000 0.218 49 A C 1.909 179.477 177.584 -0.028 0.000 1.169 49 A CA 1.117 53.153 52.037 -0.001 0.000 0.635 49 A CB -0.272 18.721 19.000 -0.013 0.000 0.810 49 A HN 0.273 nan 8.150 nan 0.000 0.445 50 I N -1.902 118.655 120.570 -0.021 0.000 2.731 50 I HA 0.134 4.308 4.170 0.007 0.000 0.260 50 I C 1.764 177.876 176.117 -0.008 0.000 1.138 50 I CA 1.476 62.764 61.300 -0.020 0.000 1.461 50 I CB -1.310 36.681 38.000 -0.016 0.000 1.128 50 I HN 0.508 nan 8.210 nan 0.000 0.438 51 G N 2.778 111.576 108.800 -0.004 0.000 2.140 51 G HA2 -0.233 3.731 3.960 0.007 0.000 0.211 51 G HA3 -0.233 3.731 3.960 0.007 0.000 0.211 51 G C 0.270 175.169 174.900 -0.001 0.000 1.013 51 G CA 0.345 45.445 45.100 -0.001 0.000 0.705 51 G HN 0.615 nan 8.290 nan 0.000 0.508 52 R N -1.805 118.695 120.500 -0.000 0.000 2.728 52 R HA 0.448 4.792 4.340 0.007 0.000 0.274 52 R C -0.952 175.348 176.300 0.001 0.000 1.030 52 R CA -1.018 55.082 56.100 0.000 0.000 0.876 52 R CB 0.261 30.561 30.300 0.000 0.000 1.259 52 R HN 0.062 nan 8.270 nan 0.000 0.468 53 N N 0.335 119.036 118.700 0.001 0.000 2.402 53 N HA 0.122 4.866 4.740 0.007 0.000 0.252 53 N C 0.109 175.620 175.510 0.002 0.000 1.118 53 N CA -0.453 52.598 53.050 0.001 0.000 0.945 53 N CB 0.964 39.451 38.487 0.000 0.000 1.147 53 N HN 0.421 nan 8.380 nan 0.000 0.495 54 C N 2.114 121.416 119.300 0.003 0.000 2.476 54 C HA -0.068 4.396 4.460 0.007 0.000 0.278 54 C C 1.117 176.111 174.990 0.007 0.000 1.274 54 C CA 0.474 59.495 59.018 0.005 0.000 1.713 54 C CB -0.990 26.755 27.740 0.008 0.000 2.039 54 C HN 0.710 nan 8.230 nan 0.000 0.484 55 N N 0.209 118.913 118.700 0.006 0.000 2.719 55 N HA 0.414 5.158 4.740 0.007 0.000 0.243 55 N C 0.764 176.279 175.510 0.007 0.000 1.104 55 N CA 0.780 53.833 53.050 0.004 0.000 0.981 55 N CB 0.183 38.671 38.487 0.002 0.000 1.290 55 N HN 0.542 nan 8.380 nan 0.000 0.513 56 G N 0.330 109.136 108.800 0.010 0.000 2.148 56 G HA2 -0.245 3.719 3.960 0.007 0.000 0.254 56 G HA3 -0.245 3.719 3.960 0.007 0.000 0.254 56 G C -0.200 174.719 174.900 0.032 0.000 0.981 56 G CA 0.301 45.413 45.100 0.020 0.000 0.670 56 G HN 0.412 nan 8.290 nan 0.000 0.528 57 V N 1.182 121.111 119.914 0.025 0.000 2.841 57 V HA 0.813 4.937 4.120 0.007 0.000 0.310 57 V C 0.358 176.465 176.094 0.022 0.000 1.090 57 V CA -0.509 61.807 62.300 0.027 0.000 0.930 57 V CB 2.047 33.882 31.823 0.020 0.000 1.014 57 V HN 0.783 nan 8.190 nan 0.000 0.425 58 I N 0.081 120.665 120.570 0.024 0.000 3.042 58 I HA 0.860 5.034 4.170 0.007 0.000 0.310 58 I C 0.272 176.398 176.117 0.015 0.000 1.117 58 I CA -0.682 60.629 61.300 0.018 0.000 1.003 58 I CB 2.479 40.490 38.000 0.019 0.000 1.228 58 I HN 0.685 nan 8.210 nan 0.000 0.443 59 T N -0.856 113.705 114.554 0.012 0.000 2.849 59 T HA 0.231 4.585 4.350 0.007 0.000 0.284 59 T C 0.800 175.508 174.700 0.013 0.000 1.004 59 T CA -0.456 61.650 62.100 0.010 0.000 1.021 59 T CB 1.537 70.409 68.868 0.008 0.000 1.013 59 T HN 0.891 nan 8.240 nan 0.000 0.527 60 K N 0.285 120.691 120.400 0.011 0.000 2.097 60 K HA -0.167 4.157 4.320 0.007 0.000 0.206 60 K C 1.355 177.968 176.600 0.021 0.000 1.049 60 K CA 1.708 58.003 56.287 0.013 0.000 0.933 60 K CB -0.334 32.170 32.500 0.007 0.000 0.717 60 K HN 0.633 nan 8.250 nan 0.000 0.442 61 D N 0.981 121.391 120.400 0.016 0.000 2.104 61 D HA -0.152 4.492 4.640 0.007 0.000 0.194 61 D C 1.718 178.033 176.300 0.025 0.000 0.994 61 D CA 1.297 55.308 54.000 0.018 0.000 0.830 61 D CB -0.064 40.742 40.800 0.010 0.000 0.959 61 D HN 0.371 nan 8.370 nan 0.000 0.452 62 E N 0.392 120.603 120.200 0.020 0.000 2.110 62 E HA -0.100 4.254 4.350 0.007 0.000 0.193 62 E C 2.075 178.693 176.600 0.030 0.000 0.988 62 E CA 0.972 57.383 56.400 0.018 0.000 0.804 62 E CB -0.051 29.654 29.700 0.007 0.000 0.745 62 E HN 0.205 nan 8.360 nan 0.000 0.458 63 A N 1.588 124.432 122.820 0.040 0.000 1.902 63 A HA -0.202 4.122 4.320 0.007 0.000 0.217 63 A C 1.986 179.645 177.584 0.126 0.000 1.181 63 A CA 1.194 53.269 52.037 0.063 0.000 0.623 63 A CB -0.248 18.776 19.000 0.040 0.000 0.818 63 A HN 0.072 nan 8.150 nan 0.000 0.443 64 E N -0.252 120.021 120.200 0.122 0.000 2.204 64 E HA -0.168 4.186 4.350 0.007 0.000 0.194 64 E C 1.929 178.644 176.600 0.192 0.000 0.989 64 E CA 1.126 57.648 56.400 0.204 0.000 0.824 64 E CB -0.181 29.599 29.700 0.133 0.000 0.756 64 E HN 0.734 nan 8.360 nan 0.000 0.477 65 K N 1.062 121.528 120.400 0.110 0.000 2.001 65 K HA -0.083 4.241 4.320 0.007 0.000 0.208 65 K C 2.333 178.995 176.600 0.104 0.000 1.048 65 K CA 0.691 57.025 56.287 0.078 0.000 0.932 65 K CB -0.078 32.444 32.500 0.036 0.000 0.715 65 K HN 0.024 nan 8.250 nan 0.000 0.437 66 L N 0.406 121.683 121.223 0.090 0.000 2.042 66 L HA -0.204 4.140 4.340 0.007 0.000 0.210 66 L C 2.525 179.557 176.870 0.270 0.000 1.076 66 L CA 1.141 56.024 54.840 0.072 0.000 0.749 66 L CB -0.592 41.405 42.059 -0.103 0.000 0.893 66 L HN 0.224 nan 8.230 nan 0.000 0.432 67 F N 1.599 121.649 119.950 0.167 0.000 2.095 67 F HA -0.230 4.302 4.527 0.010 0.000 0.298 67 F C 2.373 178.372 175.800 0.332 0.000 1.104 67 F CA 1.645 59.823 58.000 0.296 0.000 1.232 67 F CB -0.566 38.586 39.000 0.253 0.000 0.987 67 F HN 0.093 nan 8.300 nan 0.000 0.475 68 N N 0.469 119.283 118.700 0.190 0.000 2.104 68 N HA -0.191 4.553 4.740 0.007 0.000 0.190 68 N C 1.850 177.434 175.510 0.122 0.000 1.024 68 N CA 1.582 54.685 53.050 0.089 0.000 0.853 68 N CB -0.533 37.965 38.487 0.018 0.000 1.008 68 N HN 0.503 nan 8.380 nan 0.000 0.424 69 Q N 0.041 119.919 119.800 0.129 0.000 2.084 69 Q HA -0.119 4.225 4.340 0.007 0.000 0.202 69 Q C 0.982 177.059 176.000 0.128 0.000 0.978 69 Q CA 1.238 57.105 55.803 0.106 0.000 0.844 69 Q CB -0.021 28.768 28.738 0.085 0.000 0.898 69 Q HN 0.366 nan 8.270 nan 0.000 0.426 70 D N -0.304 120.217 120.400 0.202 0.000 2.149 70 D HA -0.083 4.561 4.640 0.007 0.000 0.201 70 D C 1.955 178.393 176.300 0.231 0.000 0.972 70 D CA 0.671 54.771 54.000 0.168 0.000 0.835 70 D CB 0.004 40.909 40.800 0.175 0.000 0.966 70 D HN 0.028 nan 8.370 nan 0.000 0.476 71 V N 1.170 121.257 119.914 0.289 0.000 2.307 71 V HA -0.204 3.920 4.120 0.007 0.000 0.245 71 V C 2.143 178.276 176.094 0.066 0.000 1.045 71 V CA 1.627 64.010 62.300 0.138 0.000 1.024 71 V CB -0.355 31.329 31.823 -0.231 0.000 0.651 71 V HN 0.093 nan 8.190 nan 0.000 0.449 72 D N 0.256 120.702 120.400 0.076 0.000 2.149 72 D HA -0.151 4.493 4.640 0.007 0.000 0.198 72 D C 2.151 178.466 176.300 0.025 0.000 0.990 72 D CA 1.618 55.648 54.000 0.050 0.000 0.839 72 D CB -0.068 40.767 40.800 0.058 0.000 0.948 72 D HN 0.391 nan 8.370 nan 0.000 0.460 73 A N 0.462 123.301 122.820 0.032 0.000 1.930 73 A HA 0.034 4.358 4.320 0.007 0.000 0.217 73 A C 2.348 179.921 177.584 -0.019 0.000 1.175 73 A CA 2.113 54.151 52.037 0.001 0.000 0.627 73 A CB -0.730 18.265 19.000 -0.008 0.000 0.815 73 A HN 0.280 nan 8.150 nan 0.000 0.443 74 A N -0.531 122.292 122.820 0.005 0.000 1.898 74 A HA 0.031 4.355 4.320 0.007 0.000 0.216 74 A C 2.217 179.766 177.584 -0.059 0.000 1.181 74 A CA 1.726 53.760 52.037 -0.005 0.000 0.620 74 A CB -0.854 18.203 19.000 0.094 0.000 0.819 74 A HN 0.365 nan 8.150 nan 0.000 0.442 75 V N 0.140 120.015 119.914 -0.066 0.000 2.307 75 V HA -0.257 3.867 4.120 0.007 0.000 0.245 75 V C 2.609 178.624 176.094 -0.132 0.000 1.045 75 V CA 2.177 64.395 62.300 -0.136 0.000 1.024 75 V CB -0.852 30.923 31.823 -0.080 0.000 0.651 75 V HN 0.518 nan 8.190 nan 0.000 0.449 76 R N 0.267 120.725 120.500 -0.071 0.000 2.096 76 R HA -0.107 4.237 4.340 0.007 0.000 0.235 76 R C 2.481 178.739 176.300 -0.069 0.000 1.127 76 R CA 1.401 57.466 56.100 -0.058 0.000 0.968 76 R CB -0.852 29.430 30.300 -0.030 0.000 0.861 76 R HN 0.599 nan 8.270 nan 0.000 0.440 77 G N 1.408 110.165 108.800 -0.071 0.000 2.440 77 G HA2 -0.242 3.722 3.960 0.007 0.000 0.218 77 G HA3 -0.242 3.722 3.960 0.007 0.000 0.218 77 G C 1.453 176.303 174.900 -0.085 0.000 1.154 77 G CA 0.661 45.719 45.100 -0.069 0.000 0.767 77 G HN 0.169 nan 8.290 nan 0.000 0.552 78 I N 0.308 120.798 120.570 -0.134 0.000 2.202 78 I HA -0.100 4.074 4.170 0.007 0.000 0.242 78 I C 2.606 178.635 176.117 -0.146 0.000 1.091 78 I CA 0.760 61.954 61.300 -0.177 0.000 1.368 78 I CB -0.154 37.620 38.000 -0.377 0.000 1.058 78 I HN 0.112 nan 8.210 nan 0.000 0.410 79 L N 0.011 121.143 121.223 -0.152 0.000 2.291 79 L HA -0.096 4.248 4.340 0.007 0.000 0.214 79 L C 2.209 179.055 176.870 -0.041 0.000 1.120 79 L CA 0.964 55.754 54.840 -0.084 0.000 0.799 79 L CB -0.414 41.603 42.059 -0.069 0.000 0.925 79 L HN 0.184 nan 8.230 nan 0.000 0.446 80 R N -0.568 119.905 120.500 -0.044 0.000 2.334 80 R HA 0.079 4.423 4.340 0.007 0.000 0.216 80 R C 0.563 176.850 176.300 -0.023 0.000 0.905 80 R CA -0.140 55.943 56.100 -0.027 0.000 1.064 80 R CB 0.039 30.323 30.300 -0.027 0.000 1.046 80 R HN 0.209 nan 8.270 nan 0.000 0.508 81 N N 0.634 119.318 118.700 -0.026 0.000 2.425 81 N HA 0.117 4.861 4.740 0.007 0.000 0.268 81 N C 0.375 175.883 175.510 -0.004 0.000 0.991 81 N CA 0.045 53.084 53.050 -0.017 0.000 0.931 81 N CB 1.759 40.234 38.487 -0.021 0.000 1.130 81 N HN 0.016 nan 8.380 nan 0.000 0.493 82 A N 4.674 127.493 122.820 -0.001 0.000 2.019 82 A HA -0.104 4.220 4.320 0.007 0.000 0.219 82 A C 1.904 179.497 177.584 0.014 0.000 1.164 82 A CA 1.213 53.254 52.037 0.007 0.000 0.644 82 A CB -0.046 18.956 19.000 0.003 0.000 0.805 82 A HN 0.779 nan 8.150 nan 0.000 0.449 83 K N -0.525 119.882 120.400 0.012 0.000 2.116 83 K HA 0.132 4.456 4.320 0.007 0.000 0.203 83 K C 1.686 178.308 176.600 0.036 0.000 1.052 83 K CA 0.970 57.269 56.287 0.019 0.000 0.952 83 K CB -0.208 32.299 32.500 0.013 0.000 0.729 83 K HN 0.445 nan 8.250 nan 0.000 0.446 84 L N 0.971 122.216 121.223 0.036 0.000 2.162 84 L HA -0.035 4.309 4.340 0.007 0.000 0.205 84 L C 2.574 179.500 176.870 0.093 0.000 1.086 84 L CA 0.731 55.608 54.840 0.061 0.000 0.778 84 L CB -0.309 41.769 42.059 0.032 0.000 0.928 84 L HN 0.136 nan 8.230 nan 0.000 0.446 85 K N 0.925 121.363 120.400 0.064 0.000 2.009 85 K HA -0.167 4.157 4.320 0.007 0.000 0.210 85 K C -0.525 176.159 176.600 0.140 0.000 1.049 85 K CA 1.735 58.079 56.287 0.095 0.000 0.929 85 K CB -0.779 31.753 32.500 0.053 0.000 0.714 85 K HN 0.172 nan 8.250 nan 0.000 0.440 86 P HA -0.093 nan 4.420 nan 0.000 0.221 86 P C 1.470 178.828 177.300 0.096 0.000 1.150 86 P CA 0.966 64.116 63.100 0.084 0.000 0.800 86 P CB 0.033 31.764 31.700 0.052 0.000 0.787 87 V N -0.687 119.293 119.914 0.110 0.000 2.307 87 V HA -0.244 3.880 4.120 0.007 0.000 0.245 87 V C 2.605 178.797 176.094 0.162 0.000 1.045 87 V CA 1.643 64.011 62.300 0.114 0.000 1.024 87 V CB -1.612 30.272 31.823 0.101 0.000 0.651 87 V HN -0.033 nan 8.190 nan 0.000 0.449 88 Y N 1.689 122.034 120.300 0.074 0.000 2.114 88 Y HA -0.289 4.264 4.550 0.004 0.000 0.282 88 Y C 2.353 178.297 175.900 0.072 0.000 1.165 88 Y CA 2.221 60.372 58.100 0.084 0.000 1.148 88 Y CB -0.376 38.123 38.460 0.065 0.000 0.972 88 Y HN 0.305 nan 8.280 nan 0.000 0.504 89 D N -0.843 119.639 120.400 0.138 0.000 2.264 89 D HA -0.135 4.509 4.640 0.007 0.000 0.208 89 D C 2.387 178.678 176.300 -0.015 0.000 0.966 89 D CA 1.348 55.369 54.000 0.034 0.000 0.864 89 D CB -0.398 40.466 40.800 0.105 0.000 0.933 89 D HN 0.507 nan 8.370 nan 0.000 0.499 90 S N -0.250 115.462 115.700 0.021 0.000 2.474 90 S HA -0.058 4.416 4.470 0.007 0.000 0.235 90 S C 1.091 175.717 174.600 0.044 0.000 0.997 90 S CA 0.067 58.288 58.200 0.034 0.000 0.949 90 S CB -0.329 62.902 63.200 0.052 0.000 0.766 90 S HN 0.131 nan 8.310 nan 0.000 0.517 91 L N 3.308 124.525 121.223 -0.009 0.000 2.417 91 L HA 0.282 4.626 4.340 0.007 0.000 0.268 91 L C 0.593 177.407 176.870 -0.093 0.000 1.158 91 L CA -0.761 54.075 54.840 -0.007 0.000 0.819 91 L CB 0.341 42.359 42.059 -0.069 0.000 1.112 91 L HN 0.415 nan 8.230 nan 0.000 0.458 92 D N 1.732 122.085 120.400 -0.078 0.000 2.360 92 D HA 0.053 4.697 4.640 0.007 0.000 0.242 92 D C 0.849 177.038 176.300 -0.185 0.000 1.184 92 D CA -0.015 53.914 54.000 -0.118 0.000 0.930 92 D CB 1.319 42.044 40.800 -0.126 0.000 1.161 92 D HN 0.591 nan 8.370 nan 0.000 0.447 93 A N 1.433 124.160 122.820 -0.156 0.000 1.884 93 A HA -0.186 4.138 4.320 0.007 0.000 0.219 93 A C 2.373 179.816 177.584 -0.234 0.000 1.197 93 A CA 2.136 54.082 52.037 -0.151 0.000 0.637 93 A CB -1.030 17.924 19.000 -0.077 0.000 0.827 93 A HN 0.476 nan 8.150 nan 0.000 0.450 94 V N -0.083 119.627 119.914 -0.341 0.000 2.358 94 V HA -0.243 3.881 4.120 0.007 0.000 0.246 94 V C 2.611 178.361 176.094 -0.572 0.000 1.047 94 V CA 2.125 64.057 62.300 -0.614 0.000 1.035 94 V CB -0.851 30.508 31.823 -0.773 0.000 0.658 94 V HN 0.522 nan 8.190 nan 0.000 0.452 95 R N -0.256 119.977 120.500 -0.446 0.000 2.096 95 R HA -0.071 4.273 4.340 0.007 0.000 0.235 95 R C 1.466 177.604 176.300 -0.270 0.000 1.127 95 R CA 0.671 56.542 56.100 -0.382 0.000 0.968 95 R CB -0.257 29.882 30.300 -0.267 0.000 0.861 95 R HN 0.504 nan 8.270 nan 0.000 0.440 99 A N 0.761 123.508 122.820 -0.120 0.000 1.877 99 A HA 0.029 4.353 4.320 0.007 0.000 0.216 99 A C 1.935 179.635 177.584 0.193 0.000 1.186 99 A CA 1.794 54.019 52.037 0.313 0.000 0.620 99 A CB -0.762 18.552 19.000 0.523 0.000 0.822 99 A HN 0.617 nan 8.150 nan 0.000 0.443 100 I N 0.092 120.747 120.570 0.141 0.000 2.226 100 I HA -0.265 3.909 4.170 0.007 0.000 0.245 100 I C 2.512 178.673 176.117 0.073 0.000 1.100 100 I CA 1.397 62.737 61.300 0.065 0.000 1.374 100 I CB -0.459 37.550 38.000 0.016 0.000 1.057 100 I HN 0.425 nan 8.210 nan 0.000 0.413 101 N N 1.230 119.951 118.700 0.036 0.000 2.069 101 N HA -0.272 4.472 4.740 0.007 0.000 0.191 101 N C 1.814 177.410 175.510 0.144 0.000 1.031 101 N CA 1.800 54.892 53.050 0.070 0.000 0.852 101 N CB -0.157 38.356 38.487 0.042 0.000 1.018 101 N HN 0.399 nan 8.380 nan 0.000 0.423 102 E N -0.124 120.140 120.200 0.107 0.000 2.085 102 E HA -0.125 4.229 4.350 0.007 0.000 0.194 102 E C 1.908 178.460 176.600 -0.080 0.000 0.994 102 E CA 1.138 57.513 56.400 -0.042 0.000 0.801 102 E CB 0.133 29.874 29.700 0.068 0.000 0.743 102 E HN 0.165 nan 8.360 nan 0.000 0.453 103 V N 0.672 120.603 119.914 0.029 0.000 2.453 103 V HA -0.197 3.927 4.120 0.007 0.000 0.247 103 V C 2.014 178.136 176.094 0.046 0.000 1.048 103 V CA 1.568 63.874 62.300 0.009 0.000 1.049 103 V CB -0.569 31.263 31.823 0.015 0.000 0.672 103 V HN 0.330 nan 8.190 nan 0.000 0.457 104 F N 0.887 120.817 119.950 -0.032 0.000 2.161 104 F HA -0.231 4.299 4.527 0.006 0.000 0.300 104 F C 2.465 178.272 175.800 0.011 0.000 1.089 104 F CA 1.944 59.947 58.000 0.006 0.000 1.282 104 F CB -0.105 38.924 39.000 0.050 0.000 1.010 104 F HN 0.177 nan 8.300 nan 0.000 0.485 105 Q N -0.852 119.110 119.800 0.270 0.000 2.062 105 Q HA -0.102 4.242 4.340 0.007 0.000 0.196 105 Q C 2.138 178.118 176.000 -0.032 0.000 0.967 105 Q CA 1.551 57.453 55.803 0.166 0.000 0.832 105 Q CB -0.052 28.794 28.738 0.180 0.000 0.899 105 Q HN 0.460 nan 8.270 nan 0.000 0.442 106 M N -0.924 118.577 119.600 -0.164 0.000 2.421 106 M HA 0.189 4.673 4.480 0.007 0.000 0.258 106 M C 0.359 176.594 176.300 -0.109 0.000 1.122 106 M CA 0.373 55.564 55.300 -0.181 0.000 1.078 106 M CB 1.269 33.672 32.600 -0.328 0.000 1.380 106 M HN 0.250 nan 8.290 nan 0.000 0.499 107 G N 0.343 109.079 108.800 -0.107 0.000 2.733 107 G HA2 -0.180 3.784 3.960 0.007 0.000 0.686 107 G HA3 -0.180 3.784 3.960 0.007 0.000 0.686 107 G C 0.152 175.012 174.900 -0.066 0.000 1.373 107 G CA -0.521 44.521 45.100 -0.097 0.000 0.838 107 G HN 0.001 nan 8.290 nan 0.000 0.588 108 V N 1.234 121.111 119.914 -0.061 0.000 2.282 108 V HA -0.240 3.884 4.120 0.007 0.000 0.249 108 V C 3.150 179.223 176.094 -0.034 0.000 1.057 108 V CA 3.307 65.581 62.300 -0.042 0.000 1.032 108 V CB -1.098 30.697 31.823 -0.047 0.000 0.645 108 V HN 1.007 nan 8.190 nan 0.000 0.447 109 T N 0.057 114.582 114.554 -0.048 0.000 2.708 109 T HA -0.114 4.240 4.350 0.007 0.000 0.266 109 T C 1.882 176.552 174.700 -0.051 0.000 1.037 109 T CA 1.543 63.614 62.100 -0.050 0.000 1.146 109 T CB -0.704 68.129 68.868 -0.058 0.000 0.865 109 T HN 0.636 nan 8.240 nan 0.000 0.435 110 G N 0.977 109.752 108.800 -0.042 0.000 2.421 110 G HA2 -0.176 3.788 3.960 0.007 0.000 0.216 110 G HA3 -0.176 3.788 3.960 0.007 0.000 0.216 110 G C 1.708 176.636 174.900 0.047 0.000 1.171 110 G CA 0.883 45.967 45.100 -0.026 0.000 0.775 110 G HN 0.432 nan 8.290 nan 0.000 0.543 111 V N 1.444 121.411 119.914 0.089 0.000 2.358 111 V HA -0.067 4.057 4.120 0.007 0.000 0.246 111 V C 3.232 179.431 176.094 0.174 0.000 1.047 111 V CA 1.869 64.284 62.300 0.193 0.000 1.035 111 V CB -0.639 31.227 31.823 0.072 0.000 0.658 111 V HN 0.460 nan 8.190 nan 0.000 0.452 112 A N 0.308 123.162 122.820 0.057 0.000 2.168 112 A HA 0.070 4.394 4.320 0.007 0.000 0.215 112 A C 2.202 179.778 177.584 -0.013 0.000 1.152 112 A CA 1.251 53.306 52.037 0.029 0.000 0.716 112 A CB -0.693 18.308 19.000 0.001 0.000 0.794 112 A HN 0.539 nan 8.150 nan 0.000 0.465 113 G N -1.655 107.089 108.800 -0.093 0.000 2.650 113 G HA2 0.115 4.079 3.960 0.007 0.000 0.214 113 G HA3 0.115 4.079 3.960 0.007 0.000 0.214 113 G C 0.350 175.066 174.900 -0.306 0.000 1.136 113 G CA -0.048 44.915 45.100 -0.228 0.000 0.789 113 G HN 0.423 nan 8.290 nan 0.000 0.536 114 F N 2.142 122.087 119.950 -0.009 0.000 2.606 114 F HA 0.217 4.748 4.527 0.006 0.000 0.347 114 F C 1.882 177.672 175.800 -0.017 0.000 1.207 114 F CA -0.383 57.612 58.000 -0.007 0.000 1.306 114 F CB 0.171 39.168 39.000 -0.005 0.000 1.657 114 F HN -0.076 nan 8.300 nan 0.000 0.606 115 T N -0.602 113.993 114.554 0.068 0.000 2.699 115 T HA -0.256 4.098 4.350 0.007 0.000 0.268 115 T C 1.915 176.643 174.700 0.047 0.000 1.036 115 T CA 1.741 63.865 62.100 0.040 0.000 1.147 115 T CB -0.127 68.745 68.868 0.006 0.000 0.862 115 T HN 0.350 nan 8.240 nan 0.000 0.446 116 N N 0.676 119.412 118.700 0.061 0.000 2.106 116 N HA -0.043 4.702 4.740 0.007 0.000 0.188 116 N C 1.954 177.480 175.510 0.026 0.000 1.029 116 N CA 0.662 53.735 53.050 0.038 0.000 0.848 116 N CB -0.926 37.587 38.487 0.044 0.000 1.007 116 N HN 0.171 nan 8.380 nan 0.000 0.423 117 V N 1.528 121.476 119.914 0.057 0.000 2.282 117 V HA -0.236 3.888 4.120 0.007 0.000 0.249 117 V C 2.249 178.321 176.094 -0.037 0.000 1.057 117 V CA 1.411 63.704 62.300 -0.012 0.000 1.032 117 V CB -0.650 31.149 31.823 -0.040 0.000 0.645 117 V HN 0.286 nan 8.190 nan 0.000 0.447 118 L N -0.455 120.773 121.223 0.008 0.000 2.046 118 L HA -0.215 4.129 4.340 0.007 0.000 0.208 118 L C 2.725 179.587 176.870 -0.013 0.000 1.077 118 L CA 2.154 56.996 54.840 0.003 0.000 0.747 118 L CB -0.692 41.386 42.059 0.033 0.000 0.896 118 L HN 0.299 nan 8.230 nan 0.000 0.432 119 R N 0.389 120.879 120.500 -0.016 0.000 2.075 119 R HA -0.157 4.187 4.340 0.007 0.000 0.232 119 R C 2.325 178.585 176.300 -0.066 0.000 1.126 119 R CA 1.453 57.534 56.100 -0.032 0.000 0.963 119 R CB -0.155 30.130 30.300 -0.025 0.000 0.858 119 R HN 0.244 nan 8.270 nan 0.000 0.435 120 M N 0.538 120.094 119.600 -0.074 0.000 2.086 120 M HA -0.167 4.317 4.480 0.007 0.000 0.261 120 M C 2.296 178.488 176.300 -0.180 0.000 1.067 120 M CA 1.644 56.872 55.300 -0.119 0.000 1.116 120 M CB -0.277 32.267 32.600 -0.093 0.000 1.348 120 M HN 0.179 nan 8.290 nan 0.000 0.407 121 L N -0.250 120.906 121.223 -0.112 0.000 2.013 121 L HA -0.285 4.059 4.340 0.007 0.000 0.212 121 L C 2.675 179.489 176.870 -0.094 0.000 1.073 121 L CA 1.634 56.447 54.840 -0.046 0.000 0.753 121 L CB -0.693 41.377 42.059 0.018 0.000 0.890 121 L HN 0.426 nan 8.230 nan 0.000 0.432 122 Q N -0.241 119.520 119.800 -0.065 0.000 2.170 122 Q HA -0.234 4.110 4.340 0.007 0.000 0.203 122 Q C 1.871 177.797 176.000 -0.124 0.000 0.976 122 Q CA 1.381 57.152 55.803 -0.053 0.000 0.858 122 Q CB 0.132 28.857 28.738 -0.022 0.000 0.907 122 Q HN 0.536 nan 8.270 nan 0.000 0.433 123 Q N -0.384 119.302 119.800 -0.190 0.000 2.320 123 Q HA 0.062 4.406 4.340 0.007 0.000 0.201 123 Q C -0.539 175.229 176.000 -0.386 0.000 0.910 123 Q CA 0.025 55.697 55.803 -0.219 0.000 0.946 123 Q CB 0.577 29.214 28.738 -0.168 0.000 1.062 123 Q HN 0.207 nan 8.270 nan 0.000 0.503 124 K N 0.416 120.416 120.400 -0.667 0.000 3.129 124 K HA -0.200 4.124 4.320 0.007 0.000 0.273 124 K C -0.662 175.136 176.600 -1.337 0.000 1.123 124 K CA 0.559 55.998 56.287 -1.413 0.000 0.800 124 K CB -1.231 30.765 32.500 -0.839 0.000 1.238 124 K HN 0.264 nan 8.250 nan 0.000 0.492 125 R N 0.345 120.368 120.500 -0.796 0.000 3.657 125 R HA 0.079 4.423 4.340 0.007 0.000 0.220 125 R C 0.697 176.831 176.300 -0.276 0.000 1.548 125 R CA -0.255 55.578 56.100 -0.445 0.000 1.465 125 R CB -0.224 29.931 30.300 -0.242 0.000 1.330 125 R HN 0.300 nan 8.270 nan 0.000 0.707 126 W N 0.686 121.975 121.300 -0.017 0.000 2.355 126 W HA -0.153 4.511 4.660 0.006 0.000 0.309 126 W C 1.170 177.680 176.519 -0.015 0.000 1.206 126 W CA 0.436 57.776 57.345 -0.009 0.000 1.284 126 W CB -0.050 29.418 29.460 0.012 0.000 1.145 126 W HN 0.369 nan 8.180 nan 0.000 0.502 127 D N 0.576 121.089 120.400 0.189 0.000 2.097 127 D HA -0.187 4.457 4.640 0.007 0.000 0.195 127 D C 1.716 178.040 176.300 0.041 0.000 0.989 127 D CA 1.746 55.803 54.000 0.096 0.000 0.827 127 D CB -0.722 40.115 40.800 0.061 0.000 0.966 127 D HN 0.261 nan 8.370 nan 0.000 0.456 128 E N 0.515 120.720 120.200 0.009 0.000 2.058 128 E HA -0.181 4.173 4.350 0.007 0.000 0.194 128 E C 2.140 178.727 176.600 -0.021 0.000 0.997 128 E CA 1.138 57.528 56.400 -0.017 0.000 0.801 128 E CB -0.161 29.515 29.700 -0.040 0.000 0.746 128 E HN 0.261 nan 8.360 nan 0.000 0.450 129 A N 1.510 124.323 122.820 -0.013 0.000 1.883 129 A HA -0.166 4.158 4.320 0.007 0.000 0.217 129 A C 2.418 179.973 177.584 -0.049 0.000 1.186 129 A CA 1.879 53.892 52.037 -0.040 0.000 0.624 129 A CB -0.789 18.198 19.000 -0.020 0.000 0.822 129 A HN 0.308 nan 8.150 nan 0.000 0.444 130 A N -0.674 122.152 122.820 0.011 0.000 1.902 130 A HA -0.002 4.322 4.320 0.007 0.000 0.217 130 A C 2.237 179.776 177.584 -0.075 0.000 1.181 130 A CA 1.810 53.847 52.037 -0.001 0.000 0.623 130 A CB -0.942 18.089 19.000 0.051 0.000 0.818 130 A HN 0.407 nan 8.150 nan 0.000 0.443 131 V N 1.053 120.932 119.914 -0.059 0.000 2.343 131 V HA -0.265 3.859 4.120 0.007 0.000 0.247 131 V C 2.263 178.299 176.094 -0.097 0.000 1.051 131 V CA 2.119 64.371 62.300 -0.081 0.000 1.036 131 V CB -0.865 30.931 31.823 -0.044 0.000 0.654 131 V HN 0.585 nan 8.190 nan 0.000 0.451 132 N N -0.082 118.576 118.700 -0.070 0.000 2.270 132 N HA -0.035 4.709 4.740 0.007 0.000 0.181 132 N C 1.835 177.283 175.510 -0.103 0.000 1.016 132 N CA 1.094 54.114 53.050 -0.051 0.000 0.870 132 N CB -0.120 38.360 38.487 -0.012 0.000 0.979 132 N HN 0.393 nan 8.380 nan 0.000 0.431 133 L N 0.933 122.053 121.223 -0.171 0.000 2.141 133 L HA -0.061 4.283 4.340 0.007 0.000 0.209 133 L C 2.249 178.991 176.870 -0.213 0.000 1.094 133 L CA 0.600 55.297 54.840 -0.238 0.000 0.763 133 L CB -0.314 41.671 42.059 -0.122 0.000 0.908 133 L HN 0.093 nan 8.230 nan 0.000 0.437 134 A N -0.364 122.248 122.820 -0.346 0.000 2.216 134 A HA -0.108 4.216 4.320 0.007 0.000 0.214 134 A C 1.234 178.643 177.584 -0.291 0.000 1.160 134 A CA 0.753 52.354 52.037 -0.728 0.000 0.725 134 A CB -0.311 18.081 19.000 -1.014 0.000 0.784 134 A HN 0.289 nan 8.150 nan 0.000 0.472 135 K N 1.633 121.981 120.400 -0.087 0.000 2.758 135 K HA 0.240 4.564 4.320 0.007 0.000 0.250 135 K C -0.508 176.208 176.600 0.194 0.000 1.268 135 K CA 0.173 56.499 56.287 0.064 0.000 1.228 135 K CB -0.029 32.513 32.500 0.070 0.000 1.715 135 K HN 0.462 nan 8.250 nan 0.000 0.334 136 S N -1.150 114.693 115.700 0.239 0.000 2.556 136 S HA 0.315 4.789 4.470 0.007 0.000 0.271 136 S C 0.611 175.412 174.600 0.335 0.000 1.135 136 S CA -1.130 57.294 58.200 0.373 0.000 0.858 136 S CB 2.292 65.752 63.200 0.434 0.000 1.114 136 S HN 0.431 nan 8.310 nan 0.000 0.468 137 R N -0.057 120.638 120.500 0.326 0.000 2.091 137 R HA -0.131 4.213 4.340 0.007 0.000 0.238 137 R C 1.861 178.337 176.300 0.292 0.000 1.136 137 R CA 2.088 58.338 56.100 0.250 0.000 0.959 137 R CB -0.518 29.905 30.300 0.206 0.000 0.856 137 R HN 0.810 nan 8.270 nan 0.000 0.437 138 W N 0.794 122.195 121.300 0.168 0.000 2.290 138 W HA -0.336 4.328 4.660 0.007 0.000 0.323 138 W C 1.916 178.521 176.519 0.143 0.000 1.260 138 W CA 2.082 59.520 57.345 0.154 0.000 1.266 138 W CB -1.128 28.439 29.460 0.179 0.000 1.149 138 W HN 0.234 nan 8.180 nan 0.000 0.482 139 Y N 1.769 122.014 120.300 -0.092 0.000 2.224 139 Y HA -0.260 4.293 4.550 0.006 0.000 0.289 139 Y C 2.308 178.108 175.900 -0.167 0.000 1.146 139 Y CA 2.586 60.505 58.100 -0.302 0.000 1.182 139 Y CB -0.864 37.487 38.460 -0.181 0.000 0.983 139 Y HN -0.031 nan 8.280 nan 0.000 0.524 140 N N -0.187 118.467 118.700 -0.076 0.000 2.216 140 N HA -0.126 4.618 4.740 0.007 0.000 0.183 140 N C 1.580 177.011 175.510 -0.131 0.000 1.017 140 N CA 1.523 54.500 53.050 -0.121 0.000 0.861 140 N CB -0.242 38.253 38.487 0.015 0.000 0.986 140 N HN 0.600 nan 8.380 nan 0.000 0.428 141 Q N -0.591 119.169 119.800 -0.067 0.000 2.250 141 Q HA 0.156 4.500 4.340 0.007 0.000 0.200 141 Q C 0.272 176.241 176.000 -0.051 0.000 0.941 141 Q CA 0.587 56.368 55.803 -0.036 0.000 0.872 141 Q CB 0.614 29.367 28.738 0.025 0.000 0.965 141 Q HN 0.256 nan 8.270 nan 0.000 0.480 142 c N 2.582 121.125 118.600 -0.094 0.000 3.075 142 c HA 0.273 4.847 4.570 0.007 0.000 0.262 142 c C -1.376 172.549 174.090 -0.275 0.000 1.371 142 c CA -1.387 54.881 56.329 -0.102 0.000 1.594 142 c CB -0.043 42.482 42.510 0.026 0.000 1.849 142 c HN 0.304 nan 8.230 nan 0.000 0.475 143 P HA -0.167 nan 4.420 nan 0.000 0.214 143 P C 1.013 178.112 177.300 -0.335 0.000 1.163 143 P CA 1.767 64.580 63.100 -0.478 0.000 0.883 143 P CB 0.324 31.777 31.700 -0.411 0.000 0.788 144 D N -0.110 120.170 120.400 -0.200 0.000 2.144 144 D HA -0.141 4.503 4.640 0.007 0.000 0.200 144 D C 2.038 178.273 176.300 -0.109 0.000 0.978 144 D CA 0.919 54.836 54.000 -0.138 0.000 0.833 144 D CB -0.359 40.383 40.800 -0.096 0.000 0.961 144 D HN 0.338 nan 8.370 nan 0.000 0.470 145 R N 0.776 121.234 120.500 -0.069 0.000 2.319 145 R HA 0.227 4.571 4.340 0.007 0.000 0.204 145 R C 1.163 177.475 176.300 0.021 0.000 0.954 145 R CA 0.442 56.561 56.100 0.031 0.000 1.066 145 R CB 0.234 30.600 30.300 0.111 0.000 0.991 145 R HN 0.040 nan 8.270 nan 0.000 0.486 146 A N 1.683 124.359 122.820 -0.241 0.000 1.999 146 A HA 0.019 4.343 4.320 0.007 0.000 0.200 146 A C 1.800 179.230 177.584 -0.257 0.000 1.363 146 A CA 0.259 51.925 52.037 -0.617 0.000 0.844 146 A CB 0.069 18.306 19.000 -1.271 0.000 0.954 146 A HN 0.370 nan 8.150 nan 0.000 0.481 147 K N 0.571 120.899 120.400 -0.120 0.000 2.103 147 K HA -0.108 4.216 4.320 0.007 0.000 0.207 147 K C 1.844 178.440 176.600 -0.007 0.000 1.048 147 K CA 1.753 58.060 56.287 0.033 0.000 0.930 147 K CB -0.315 32.191 32.500 0.010 0.000 0.716 147 K HN 0.352 nan 8.250 nan 0.000 0.444 148 R N 0.850 121.314 120.500 -0.059 0.000 2.073 148 R HA -0.006 4.338 4.340 0.007 0.000 0.229 148 R C 2.376 178.727 176.300 0.085 0.000 1.120 148 R CA 1.263 57.294 56.100 -0.116 0.000 0.967 148 R CB -0.545 29.483 30.300 -0.454 0.000 0.862 148 R HN 0.036 nan 8.270 nan 0.000 0.436 149 V N 1.688 121.724 119.914 0.204 0.000 2.287 149 V HA -0.279 3.845 4.120 0.007 0.000 0.248 149 V C 2.291 178.506 176.094 0.202 0.000 1.053 149 V CA 1.873 64.322 62.300 0.248 0.000 1.027 149 V CB -0.429 31.665 31.823 0.451 0.000 0.646 149 V HN 0.283 nan 8.190 nan 0.000 0.447 150 I N -0.085 120.621 120.570 0.227 0.000 2.226 150 I HA -0.231 3.943 4.170 0.007 0.000 0.245 150 I C 2.523 178.738 176.117 0.164 0.000 1.100 150 I CA 1.841 63.292 61.300 0.251 0.000 1.374 150 I CB -0.628 37.429 38.000 0.095 0.000 1.057 150 I HN 0.327 nan 8.210 nan 0.000 0.413 151 T N -0.068 114.534 114.554 0.080 0.000 2.833 151 T HA -0.151 4.203 4.350 0.007 0.000 0.269 151 T C 1.874 176.579 174.700 0.009 0.000 1.054 151 T CA 1.881 64.003 62.100 0.036 0.000 1.135 151 T CB -0.300 68.571 68.868 0.004 0.000 0.869 151 T HN 0.379 nan 8.240 nan 0.000 0.466 152 T N 1.626 116.175 114.554 -0.007 0.000 2.777 152 T HA -0.004 4.350 4.350 0.007 0.000 0.266 152 T C 1.539 176.113 174.700 -0.209 0.000 1.040 152 T CA 0.857 62.880 62.100 -0.128 0.000 1.141 152 T CB -0.460 68.321 68.868 -0.144 0.000 0.868 152 T HN 0.269 nan 8.240 nan 0.000 0.444 153 F N 1.476 121.371 119.950 -0.093 0.000 2.161 153 F HA 0.014 4.545 4.527 0.007 0.000 0.300 153 F C 2.525 178.224 175.800 -0.169 0.000 1.089 153 F CA 0.734 58.658 58.000 -0.126 0.000 1.282 153 F CB -0.416 38.594 39.000 0.018 0.000 1.010 153 F HN 0.009 nan 8.300 nan 0.000 0.485 154 R N -0.002 120.558 120.500 0.102 0.000 2.066 154 R HA -0.146 4.198 4.340 0.007 0.000 0.232 154 R C 2.167 178.401 176.300 -0.110 0.000 1.131 154 R CA 2.134 58.268 56.100 0.058 0.000 0.955 154 R CB -0.398 29.943 30.300 0.068 0.000 0.851 154 R HN 0.404 nan 8.270 nan 0.000 0.432 155 T N -4.480 109.979 114.554 -0.158 0.000 3.040 155 T HA 0.206 4.560 4.350 0.007 0.000 0.252 155 T C 1.370 175.894 174.700 -0.293 0.000 1.064 155 T CA 0.540 62.534 62.100 -0.177 0.000 1.110 155 T CB 0.523 69.329 68.868 -0.102 0.000 0.921 155 T HN 0.410 nan 8.240 nan 0.000 0.480 156 G N 1.823 110.392 108.800 -0.384 0.000 2.153 156 G HA2 -0.225 3.739 3.960 0.007 0.000 0.252 156 G HA3 -0.225 3.739 3.960 0.007 0.000 0.252 156 G C 0.258 174.939 174.900 -0.366 0.000 0.994 156 G CA 0.843 45.676 45.100 -0.444 0.000 0.698 156 G HN 1.252 nan 8.290 nan 0.000 0.521 157 T N -4.575 109.802 114.554 -0.294 0.000 2.926 157 T HA 0.567 4.921 4.350 0.007 0.000 0.289 157 T C 0.578 175.151 174.700 -0.211 0.000 1.054 157 T CA -0.425 61.536 62.100 -0.231 0.000 1.015 157 T CB 1.413 70.233 68.868 -0.079 0.000 1.167 157 T HN 0.256 nan 8.240 nan 0.000 0.526 158 W N 0.119 121.416 121.300 -0.005 0.000 3.345 158 W HA 0.198 4.860 4.660 0.003 0.000 0.282 158 W C 0.985 177.563 176.519 0.098 0.000 1.302 158 W CA -0.498 56.877 57.345 0.050 0.000 1.724 158 W CB 0.090 29.562 29.460 0.020 0.000 1.104 158 W HN 0.753 nan 8.180 nan 0.000 0.694 159 D N 0.510 121.047 120.400 0.228 0.000 2.182 159 D HA -0.181 4.463 4.640 0.007 0.000 0.201 159 D C 2.226 178.594 176.300 0.113 0.000 0.986 159 D CA 1.485 55.572 54.000 0.145 0.000 0.847 159 D CB -0.426 40.416 40.800 0.069 0.000 0.942 159 D HN 0.138 nan 8.370 nan 0.000 0.467 160 A N -0.687 122.196 122.820 0.105 0.000 2.172 160 A HA -0.128 4.196 4.320 0.007 0.000 0.216 160 A C 1.127 178.576 177.584 -0.225 0.000 1.154 160 A CA 0.737 52.731 52.037 -0.073 0.000 0.701 160 A CB -0.514 18.398 19.000 -0.147 0.000 0.789 160 A HN 0.280 nan 8.150 nan 0.000 0.465 161 Y N -0.573 119.796 120.300 0.115 0.000 2.467 161 Y HA 0.220 4.776 4.550 0.009 0.000 0.250 161 Y C 1.213 177.135 175.900 0.038 0.000 1.155 161 Y CA -0.159 57.991 58.100 0.084 0.000 1.249 161 Y CB 0.353 38.885 38.460 0.120 0.000 1.146 161 Y HN 0.107 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.478 120.400 0.131 0.000 2.780 162 K HA 0.000 4.324 4.320 0.007 0.000 0.191 162 K CA 0.000 56.334 56.287 0.079 0.000 0.838 162 K CB 0.000 32.548 32.500 0.081 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543