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 2dcu_1_B DATA FIRST_RESID 3 DATA SEQUENCE IDYYDYEKLL EKAYQELPEN VKHHKSRFEV PGALVTIEGN KTIIENFKDI DATA SEQUENCE ADALNRDPQH LLKFLLREIA TAGTLEGRRV VLQGRFTPYL IANKLKKYIK DATA SEQUENCE EYVICPVCGS PDTKIIKRDR FHFLKCEACG AETPIQH 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 175.943 176.117 -0.291 0.000 1.063 3 I CA 0.000 61.206 61.300 -0.157 0.000 1.566 3 I CB 0.000 37.923 38.000 -0.129 0.000 1.214 4 D N 5.931 126.186 120.400 -0.241 0.000 2.399 4 D HA 0.028 4.668 4.640 0.000 0.000 0.241 4 D C 0.470 176.573 176.300 -0.329 0.000 1.133 4 D CA 0.178 53.980 54.000 -0.331 0.000 0.890 4 D CB 0.430 41.206 40.800 -0.039 0.000 1.201 4 D HN 0.532 nan 8.370 nan 0.000 0.432 5 Y N -0.484 119.755 120.300 -0.101 0.000 2.680 5 Y HA -0.036 4.514 4.550 0.000 0.000 0.303 5 Y C 0.941 176.610 175.900 -0.385 0.000 1.166 5 Y CA 0.249 58.192 58.100 -0.261 0.000 1.344 5 Y CB -0.697 37.540 38.460 -0.371 0.000 1.002 5 Y HN 0.393 nan 8.280 nan 0.000 0.537 6 Y N -0.743 119.642 120.300 0.142 0.000 2.458 6 Y HA 0.122 4.672 4.550 0.000 0.000 0.256 6 Y C 0.514 176.475 175.900 0.101 0.000 1.159 6 Y CA -0.684 57.489 58.100 0.121 0.000 1.261 6 Y CB 0.355 38.876 38.460 0.101 0.000 1.119 6 Y HN 0.001 nan 8.280 nan 0.000 0.524 7 D N -0.401 120.094 120.400 0.159 0.000 2.767 7 D HA -0.035 4.605 4.640 0.000 0.000 0.241 7 D C 1.321 177.693 176.300 0.121 0.000 1.187 7 D CA -0.275 53.802 54.000 0.128 0.000 0.999 7 D CB -0.453 40.387 40.800 0.067 0.000 1.042 7 D HN 0.258 nan 8.370 nan 0.000 0.510 8 Y N 1.929 122.254 120.300 0.041 0.000 2.132 8 Y HA -0.326 4.224 4.550 0.000 0.000 0.280 8 Y C 1.776 177.689 175.900 0.021 0.000 1.193 8 Y CA 1.936 60.050 58.100 0.022 0.000 1.157 8 Y CB 0.166 38.647 38.460 0.035 0.000 0.966 8 Y HN 0.269 nan 8.280 nan 0.000 0.511 9 E N 0.688 121.039 120.200 0.252 0.000 2.013 9 E HA -0.248 4.102 4.350 0.000 0.000 0.202 9 E C 2.192 178.804 176.600 0.021 0.000 1.018 9 E CA 1.850 58.346 56.400 0.160 0.000 0.834 9 E CB -0.408 29.380 29.700 0.148 0.000 0.770 9 E HN 0.534 nan 8.360 nan 0.000 0.459 10 K N 0.432 120.839 120.400 0.012 0.000 2.044 10 K HA -0.149 4.171 4.320 0.000 0.000 0.210 10 K C 2.438 178.991 176.600 -0.078 0.000 1.049 10 K CA 1.053 57.328 56.287 -0.020 0.000 0.927 10 K CB -0.385 32.103 32.500 -0.021 0.000 0.713 10 K HN 0.120 nan 8.250 nan 0.000 0.443 11 L N 0.648 121.792 121.223 -0.131 0.000 2.081 11 L HA -0.240 4.100 4.340 0.000 0.000 0.212 11 L C 2.433 179.122 176.870 -0.302 0.000 1.080 11 L CA 0.669 55.382 54.840 -0.212 0.000 0.754 11 L CB -0.312 41.599 42.059 -0.247 0.000 0.893 11 L HN 0.193 nan 8.230 nan 0.000 0.433 12 L N -0.202 120.806 121.223 -0.359 0.000 2.027 12 L HA -0.203 4.137 4.340 0.000 0.000 0.206 12 L C 2.509 179.311 176.870 -0.113 0.000 1.074 12 L CA 1.748 56.370 54.840 -0.363 0.000 0.745 12 L CB -0.529 41.398 42.059 -0.220 0.000 0.898 12 L HN 0.222 nan 8.230 nan 0.000 0.433 13 E N -0.646 119.586 120.200 0.053 0.000 2.208 13 E HA -0.255 4.095 4.350 0.000 0.000 0.193 13 E C 2.114 178.751 176.600 0.062 0.000 0.988 13 E CA 0.699 57.196 56.400 0.161 0.000 0.828 13 E CB 0.051 29.809 29.700 0.098 0.000 0.763 13 E HN 0.415 nan 8.360 nan 0.000 0.478 14 K N 0.138 120.517 120.400 -0.036 0.000 2.148 14 K HA -0.065 4.255 4.320 0.000 0.000 0.204 14 K C 1.785 178.336 176.600 -0.083 0.000 1.050 14 K CA 0.952 57.207 56.287 -0.054 0.000 0.942 14 K CB -0.038 32.412 32.500 -0.084 0.000 0.724 14 K HN 0.082 nan 8.250 nan 0.000 0.446 15 A N -0.156 122.556 122.820 -0.179 0.000 2.167 15 A HA -0.059 4.261 4.320 0.000 0.000 0.214 15 A C 0.857 178.294 177.584 -0.246 0.000 1.151 15 A CA 0.652 52.519 52.037 -0.283 0.000 0.735 15 A CB -0.238 18.473 19.000 -0.482 0.000 0.802 15 A HN 0.370 nan 8.150 nan 0.000 0.467 16 Y N -1.437 118.839 120.300 -0.040 0.000 2.467 16 Y HA 0.181 4.731 4.550 0.000 0.000 0.250 16 Y C 2.207 178.102 175.900 -0.008 0.000 1.155 16 Y CA 0.287 58.377 58.100 -0.017 0.000 1.249 16 Y CB 0.187 38.640 38.460 -0.011 0.000 1.146 16 Y HN 0.390 nan 8.280 nan 0.000 0.524 17 Q N 0.448 120.320 119.800 0.121 0.000 2.250 17 Q HA -0.087 4.253 4.340 0.000 0.000 0.200 17 Q C 1.157 177.185 176.000 0.046 0.000 0.941 17 Q CA 0.890 56.733 55.803 0.067 0.000 0.872 17 Q CB 0.335 29.095 28.738 0.036 0.000 0.965 17 Q HN 0.554 nan 8.270 nan 0.000 0.480 18 E N 0.057 120.273 120.200 0.027 0.000 2.152 18 E HA -0.015 4.335 4.350 0.000 0.000 0.192 18 E C 0.178 176.800 176.600 0.037 0.000 0.983 18 E CA -0.051 56.357 56.400 0.013 0.000 0.818 18 E CB 0.267 29.950 29.700 -0.029 0.000 0.758 18 E HN 0.218 nan 8.360 nan 0.000 0.467 19 L N 3.032 124.292 121.223 0.061 0.000 2.584 19 L HA 0.028 4.368 4.340 0.000 0.000 0.272 19 L C -1.916 175.016 176.870 0.102 0.000 1.195 19 L CA -0.810 54.088 54.840 0.097 0.000 0.920 19 L CB -0.533 41.639 42.059 0.187 0.000 1.173 19 L HN -0.164 nan 8.230 nan 0.000 0.489 20 P HA -0.113 nan 4.420 nan 0.000 0.275 20 P C 0.780 178.150 177.300 0.117 0.000 1.255 20 P CA 0.188 63.348 63.100 0.099 0.000 0.843 20 P CB 0.720 32.481 31.700 0.101 0.000 0.948 21 E N 0.724 120.994 120.200 0.118 0.000 2.021 21 E HA -0.125 4.225 4.350 0.000 0.000 0.191 21 E C 1.715 178.430 176.600 0.192 0.000 0.971 21 E CA 0.946 57.456 56.400 0.184 0.000 0.825 21 E CB -1.337 28.452 29.700 0.149 0.000 0.788 21 E HN 0.574 nan 8.360 nan 0.000 0.460 22 N N 1.618 120.376 118.700 0.097 0.000 2.202 22 N HA -0.212 4.529 4.740 0.000 0.000 0.197 22 N C 1.858 177.403 175.510 0.057 0.000 0.995 22 N CA 2.446 55.509 53.050 0.021 0.000 0.894 22 N CB -0.554 37.938 38.487 0.010 0.000 1.010 22 N HN 0.212 nan 8.380 nan 0.000 0.453 23 V N -0.721 119.256 119.914 0.106 0.000 2.922 23 V HA 0.062 4.182 4.120 0.000 0.000 0.242 23 V C 2.471 178.638 176.094 0.122 0.000 1.094 23 V CA 0.828 63.200 62.300 0.120 0.000 1.106 23 V CB -0.408 31.489 31.823 0.123 0.000 0.799 23 V HN 0.162 nan 8.190 nan 0.000 0.474 24 K N 0.511 121.003 120.400 0.155 0.000 1.978 24 K HA -0.160 4.160 4.320 0.000 0.000 0.214 24 K C 1.181 177.873 176.600 0.153 0.000 1.049 24 K CA 1.859 58.241 56.287 0.158 0.000 0.939 24 K CB -0.349 32.250 32.500 0.165 0.000 0.721 24 K HN 0.867 nan 8.250 nan 0.000 0.441 25 H N -2.154 116.939 119.070 0.040 0.000 2.713 25 H HA 0.118 4.674 4.556 0.000 0.000 0.340 25 H C 1.128 176.507 175.328 0.085 0.000 1.271 25 H CA -0.092 55.992 56.048 0.060 0.000 1.306 25 H CB 0.226 30.168 29.762 0.300 0.000 1.839 25 H HN 0.142 nan 8.280 nan 0.000 0.627 26 H N 0.152 119.122 119.070 -0.166 0.000 2.322 26 H HA -0.238 4.318 4.556 0.000 0.000 0.266 26 H C 0.545 175.698 175.328 -0.292 0.000 1.106 26 H CA 2.235 58.165 56.048 -0.197 0.000 1.253 26 H CB -0.845 28.854 29.762 -0.105 0.000 1.538 26 H HN 0.412 nan 8.280 nan 0.000 0.656 27 K N 2.072 122.283 120.400 -0.315 0.000 2.363 27 K HA 0.161 4.481 4.320 0.000 0.000 0.289 27 K C -0.944 175.460 176.600 -0.326 0.000 1.063 27 K CA 0.222 56.345 56.287 -0.272 0.000 0.967 27 K CB 0.451 32.809 32.500 -0.237 0.000 0.987 27 K HN 0.253 nan 8.250 nan 0.000 0.473 28 S N 4.909 120.456 115.700 -0.255 0.000 2.594 28 S HA 0.290 4.760 4.470 0.000 0.000 0.322 28 S C -0.667 173.444 174.600 -0.814 0.000 1.085 28 S CA -0.805 57.207 58.200 -0.313 0.000 1.116 28 S CB 0.709 63.908 63.200 -0.001 0.000 0.979 28 S HN 0.618 nan 8.310 nan 0.000 0.465 29 R N 2.584 122.754 120.500 -0.550 0.000 2.389 29 R HA 0.222 4.562 4.340 0.000 0.000 0.295 29 R C -0.555 175.439 176.300 -0.510 0.000 1.075 29 R CA 0.037 55.762 56.100 -0.625 0.000 1.005 29 R CB 0.137 30.284 30.300 -0.256 0.000 0.987 29 R HN 0.614 nan 8.270 nan 0.000 0.452 30 F N 1.725 121.681 119.950 0.010 0.000 2.767 30 F HA 0.293 4.820 4.527 0.000 0.000 0.323 30 F C 0.807 176.619 175.800 0.021 0.000 1.091 30 F CA -0.580 57.430 58.000 0.016 0.000 1.192 30 F CB -0.010 38.995 39.000 0.009 0.000 1.056 30 F HN 0.534 nan 8.300 nan 0.000 0.571 31 E N 2.095 122.461 120.200 0.277 0.000 2.512 31 E HA 0.048 4.398 4.350 0.000 0.000 0.195 31 E C 0.424 177.086 176.600 0.104 0.000 1.083 31 E CA 0.200 56.708 56.400 0.179 0.000 0.873 31 E CB -0.106 29.688 29.700 0.156 0.000 0.897 31 E HN 0.360 nan 8.360 nan 0.000 0.514 32 V N 1.013 120.983 119.914 0.093 0.000 2.397 32 V HA 0.219 4.339 4.120 0.000 0.000 0.262 32 V C -1.953 174.189 176.094 0.079 0.000 1.047 32 V CA -1.848 60.495 62.300 0.073 0.000 1.003 32 V CB -0.147 31.718 31.823 0.070 0.000 1.037 32 V HN -0.067 nan 8.190 nan 0.000 0.480 33 P HA 0.341 nan 4.420 nan 0.000 0.280 33 P C 0.602 177.945 177.300 0.072 0.000 1.244 33 P CA 0.285 63.425 63.100 0.067 0.000 0.784 33 P CB 1.428 33.161 31.700 0.055 0.000 0.913 34 G N 2.368 111.213 108.800 0.076 0.000 2.720 34 G HA2 0.310 4.270 3.960 0.000 0.000 0.237 34 G HA3 0.310 4.270 3.960 0.000 0.000 0.237 34 G C 0.085 175.032 174.900 0.079 0.000 1.239 34 G CA -0.163 44.988 45.100 0.084 0.000 0.847 34 G HN 0.748 nan 8.290 nan 0.000 0.593 35 A N 0.026 122.897 122.820 0.086 0.000 2.511 35 A HA 0.423 4.743 4.320 0.000 0.000 0.242 35 A C 0.154 177.769 177.584 0.051 0.000 1.069 35 A CA -0.106 51.976 52.037 0.075 0.000 0.763 35 A CB 0.272 19.317 19.000 0.075 0.000 1.001 35 A HN 1.045 nan 8.150 nan 0.000 0.498 36 L N 4.304 125.555 121.223 0.047 0.000 2.324 36 L HA 0.573 4.914 4.340 0.000 0.000 0.274 36 L C -1.322 175.558 176.870 0.017 0.000 1.012 36 L CA -0.570 54.287 54.840 0.029 0.000 0.859 36 L CB 1.035 43.116 42.059 0.037 0.000 1.224 36 L HN 0.438 nan 8.230 nan 0.000 0.429 37 V N 2.994 122.906 119.914 -0.003 0.000 2.459 37 V HA 0.536 4.656 4.120 0.000 0.000 0.295 37 V C 0.034 176.118 176.094 -0.017 0.000 1.029 37 V CA -0.384 61.910 62.300 -0.010 0.000 0.874 37 V CB 1.859 33.669 31.823 -0.021 0.000 0.985 37 V HN 0.721 nan 8.190 nan 0.000 0.438 38 T N 5.867 120.415 114.554 -0.011 0.000 2.864 38 T HA 0.563 4.913 4.350 0.000 0.000 0.299 38 T C -0.282 174.409 174.700 -0.015 0.000 1.011 38 T CA -0.119 61.973 62.100 -0.015 0.000 0.975 38 T CB 0.746 69.608 68.868 -0.010 0.000 0.962 38 T HN 0.420 nan 8.240 nan 0.000 0.448 39 I N 3.338 123.894 120.570 -0.023 0.000 2.307 39 I HA 0.318 4.488 4.170 0.000 0.000 0.287 39 I C 0.404 176.502 176.117 -0.031 0.000 1.054 39 I CA -0.495 60.787 61.300 -0.029 0.000 1.218 39 I CB 0.818 38.791 38.000 -0.044 0.000 1.398 39 I HN 0.542 nan 8.210 nan 0.000 0.475 40 E N 4.780 124.963 120.200 -0.027 0.000 2.166 40 E HA 0.529 4.879 4.350 0.000 0.000 0.275 40 E C 0.888 177.470 176.600 -0.030 0.000 0.941 40 E CA 0.178 56.562 56.400 -0.026 0.000 0.784 40 E CB 1.427 31.116 29.700 -0.019 0.000 1.115 40 E HN 0.695 nan 8.360 nan 0.000 0.399 41 G N 4.697 113.479 108.800 -0.031 0.000 2.672 41 G HA2 -0.428 3.532 3.960 0.000 0.000 0.332 41 G HA3 -0.428 3.532 3.960 0.000 0.000 0.332 41 G C 0.366 175.240 174.900 -0.044 0.000 1.213 41 G CA 0.792 45.872 45.100 -0.033 0.000 0.980 41 G HN 0.718 nan 8.290 nan 0.000 0.548 42 N N 1.179 119.852 118.700 -0.045 0.000 2.541 42 N HA 0.395 5.135 4.740 0.000 0.000 0.297 42 N C -0.491 174.982 175.510 -0.061 0.000 1.503 42 N CA 0.252 53.265 53.050 -0.062 0.000 0.919 42 N CB 0.459 38.912 38.487 -0.057 0.000 1.305 42 N HN 0.761 nan 8.380 nan 0.000 0.501 43 K N -1.002 119.369 120.400 -0.049 0.000 2.523 43 K HA 0.398 4.718 4.320 0.000 0.000 0.257 43 K C -1.401 175.192 176.600 -0.012 0.000 0.932 43 K CA -0.644 55.627 56.287 -0.026 0.000 0.812 43 K CB 1.623 34.114 32.500 -0.014 0.000 1.326 43 K HN -0.261 nan 8.250 nan 0.000 0.433 44 T N 3.541 118.116 114.554 0.035 0.000 2.799 44 T HA 0.433 4.783 4.350 0.000 0.000 0.286 44 T C -0.545 174.172 174.700 0.028 0.000 0.973 44 T CA -0.662 61.475 62.100 0.061 0.000 1.035 44 T CB 0.527 69.523 68.868 0.213 0.000 0.932 44 T HN 0.611 nan 8.240 nan 0.000 0.469 45 I N 4.769 125.339 120.570 0.001 0.000 2.468 45 I HA 0.507 4.677 4.170 0.000 0.000 0.285 45 I C -0.778 175.323 176.117 -0.027 0.000 1.039 45 I CA -1.323 59.961 61.300 -0.027 0.000 1.074 45 I CB 0.902 38.888 38.000 -0.023 0.000 1.228 45 I HN 0.719 nan 8.210 nan 0.000 0.436 46 I N 6.461 126.998 120.570 -0.055 0.000 2.310 46 I HA 0.362 4.532 4.170 0.000 0.000 0.287 46 I C 0.283 176.403 176.117 0.005 0.000 1.073 46 I CA -0.255 61.032 61.300 -0.022 0.000 1.216 46 I CB 0.978 38.959 38.000 -0.032 0.000 1.415 46 I HN 0.712 nan 8.210 nan 0.000 0.480 47 E N 3.324 123.541 120.200 0.028 0.000 2.403 47 E HA 0.015 4.365 4.350 0.000 0.000 0.188 47 E C 0.262 176.908 176.600 0.078 0.000 1.056 47 E CA -0.097 56.331 56.400 0.047 0.000 0.892 47 E CB -0.070 29.646 29.700 0.027 0.000 1.049 47 E HN 0.710 nan 8.360 nan 0.000 0.465 48 N N -0.036 118.727 118.700 0.105 0.000 2.184 48 N HA 0.015 4.755 4.740 0.000 0.000 0.206 48 N C 0.591 176.195 175.510 0.156 0.000 1.151 48 N CA -0.429 52.684 53.050 0.104 0.000 0.878 48 N CB -0.113 38.423 38.487 0.081 0.000 1.014 48 N HN 0.084 nan 8.380 nan 0.000 0.512 49 F N 2.957 122.905 119.950 -0.004 0.000 2.037 49 F HA -0.375 4.152 4.527 0.000 0.000 0.296 49 F C 2.242 178.037 175.800 -0.008 0.000 1.132 49 F CA 2.601 60.593 58.000 -0.013 0.000 1.211 49 F CB -0.718 38.269 39.000 -0.022 0.000 0.951 49 F HN 0.201 nan 8.300 nan 0.000 0.503 50 K N -0.231 120.192 120.400 0.037 0.000 2.071 50 K HA -0.294 4.027 4.320 0.000 0.000 0.217 50 K C 1.697 178.239 176.600 -0.095 0.000 1.054 50 K CA 2.340 58.578 56.287 -0.081 0.000 0.937 50 K CB -1.125 31.379 32.500 0.006 0.000 0.719 50 K HN 0.262 nan 8.250 nan 0.000 0.454 51 D N 0.682 121.067 120.400 -0.025 0.000 2.116 51 D HA -0.159 4.481 4.640 0.000 0.000 0.193 51 D C 1.872 178.150 176.300 -0.037 0.000 0.998 51 D CA 1.678 55.670 54.000 -0.013 0.000 0.836 51 D CB -0.221 40.592 40.800 0.022 0.000 0.951 51 D HN 0.230 nan 8.370 nan 0.000 0.449 52 I N 1.156 121.692 120.570 -0.057 0.000 2.076 52 I HA -0.256 3.914 4.170 0.000 0.000 0.237 52 I C 2.448 178.489 176.117 -0.127 0.000 1.059 52 I CA 1.412 62.672 61.300 -0.067 0.000 1.317 52 I CB -0.948 37.019 38.000 -0.055 0.000 1.037 52 I HN -0.034 nan 8.210 nan 0.000 0.398 53 A N 0.143 122.791 122.820 -0.288 0.000 1.869 53 A HA -0.311 4.009 4.320 0.000 0.000 0.218 53 A C 2.027 179.538 177.584 -0.121 0.000 1.203 53 A CA 2.557 54.440 52.037 -0.257 0.000 0.638 53 A CB -1.232 17.510 19.000 -0.431 0.000 0.831 53 A HN 0.463 nan 8.150 nan 0.000 0.450 54 D N -0.602 119.730 120.400 -0.112 0.000 2.311 54 D HA 0.052 4.692 4.640 0.000 0.000 0.212 54 D C 1.867 178.150 176.300 -0.028 0.000 0.972 54 D CA 1.209 55.175 54.000 -0.056 0.000 0.887 54 D CB -0.102 40.671 40.800 -0.044 0.000 0.915 54 D HN 0.482 nan 8.370 nan 0.000 0.497 55 A N -0.546 122.259 122.820 -0.024 0.000 2.044 55 A HA 0.128 4.449 4.320 0.000 0.000 0.213 55 A C 1.881 179.467 177.584 0.003 0.000 1.169 55 A CA 0.178 52.216 52.037 0.002 0.000 0.724 55 A CB -0.115 18.894 19.000 0.016 0.000 0.840 55 A HN 0.197 nan 8.150 nan 0.000 0.463 56 L N -0.804 120.421 121.223 0.004 0.000 2.591 56 L HA 0.093 4.433 4.340 0.000 0.000 0.228 56 L C 0.860 177.740 176.870 0.018 0.000 1.133 56 L CA 0.406 55.263 54.840 0.029 0.000 0.880 56 L CB -0.345 41.770 42.059 0.092 0.000 1.033 56 L HN 0.541 nan 8.230 nan 0.000 0.450 57 N N 0.635 119.334 118.700 -0.002 0.000 2.735 57 N HA -0.214 4.526 4.740 0.000 0.000 0.248 57 N C -0.157 175.351 175.510 -0.003 0.000 1.083 57 N CA 0.411 53.455 53.050 -0.010 0.000 0.703 57 N CB -0.419 38.059 38.487 -0.014 0.000 1.005 57 N HN 0.164 nan 8.380 nan 0.000 0.550 58 R N 0.278 120.786 120.500 0.013 0.000 2.832 58 R HA 0.485 4.825 4.340 0.000 0.000 0.271 58 R C -0.381 175.921 176.300 0.003 0.000 0.996 58 R CA -0.698 55.428 56.100 0.042 0.000 0.977 58 R CB 0.700 31.121 30.300 0.201 0.000 1.168 58 R HN 0.202 nan 8.270 nan 0.000 0.482 59 D N 1.433 121.842 120.400 0.016 0.000 2.346 59 D HA 0.018 4.658 4.640 0.000 0.000 0.236 59 D C -1.524 174.763 176.300 -0.021 0.000 1.259 59 D CA -0.442 53.565 54.000 0.012 0.000 0.898 59 D CB 0.276 41.107 40.800 0.052 0.000 1.178 59 D HN 0.259 nan 8.370 nan 0.000 0.457 60 P HA -0.004 nan 4.420 nan 0.000 0.216 60 P C 0.892 178.238 177.300 0.077 0.000 1.154 60 P CA 0.877 63.934 63.100 -0.072 0.000 0.857 60 P CB 0.268 31.970 31.700 0.003 0.000 0.787 61 Q N -1.696 118.172 119.800 0.113 0.000 2.435 61 Q HA -0.111 4.229 4.340 0.000 0.000 0.207 61 Q C 2.000 178.072 176.000 0.120 0.000 0.956 61 Q CA 0.464 56.346 55.803 0.132 0.000 0.917 61 Q CB -0.413 28.385 28.738 0.100 0.000 0.997 61 Q HN 0.462 nan 8.270 nan 0.000 0.497 62 H N 0.123 119.206 119.070 0.023 0.000 2.462 62 H HA -0.024 4.532 4.556 0.000 0.000 0.292 62 H C 1.773 177.079 175.328 -0.037 0.000 1.049 62 H CA 0.738 56.794 56.048 0.015 0.000 1.334 62 H CB 0.394 30.175 29.762 0.032 0.000 1.404 62 H HN 0.260 nan 8.280 nan 0.000 0.544 63 L N 0.149 121.302 121.223 -0.117 0.000 2.253 63 L HA -0.090 4.250 4.340 0.000 0.000 0.205 63 L C 2.404 179.300 176.870 0.043 0.000 1.078 63 L CA 0.115 54.791 54.840 -0.272 0.000 0.805 63 L CB -0.131 41.694 42.059 -0.390 0.000 0.963 63 L HN 0.203 nan 8.230 nan 0.000 0.459 64 L N 0.393 121.753 121.223 0.228 0.000 2.051 64 L HA -0.282 4.058 4.340 0.000 0.000 0.214 64 L C 2.442 179.290 176.870 -0.036 0.000 1.076 64 L CA 1.913 56.795 54.840 0.070 0.000 0.758 64 L CB -0.882 41.214 42.059 0.062 0.000 0.890 64 L HN 0.314 nan 8.230 nan 0.000 0.433 65 K N -1.070 119.313 120.400 -0.030 0.000 1.984 65 K HA -0.209 4.112 4.320 0.000 0.000 0.209 65 K C 2.041 178.604 176.600 -0.062 0.000 1.046 65 K CA 1.373 57.628 56.287 -0.053 0.000 0.934 65 K CB -0.694 31.778 32.500 -0.045 0.000 0.717 65 K HN 0.254 nan 8.250 nan 0.000 0.438 66 F N 2.503 122.319 119.950 -0.223 0.000 2.184 66 F HA -0.243 4.285 4.527 0.000 0.000 0.301 66 F C 1.814 177.558 175.800 -0.092 0.000 1.076 66 F CA 1.238 59.144 58.000 -0.157 0.000 1.295 66 F CB -0.249 38.642 39.000 -0.181 0.000 1.026 66 F HN -0.056 nan 8.300 nan 0.000 0.494 67 L N -0.395 120.671 121.223 -0.263 0.000 1.982 67 L HA -0.192 4.148 4.340 0.000 0.000 0.206 67 L C 2.433 179.106 176.870 -0.328 0.000 1.078 67 L CA 1.218 55.848 54.840 -0.349 0.000 0.749 67 L CB -0.909 41.013 42.059 -0.228 0.000 0.894 67 L HN 0.078 nan 8.230 nan 0.000 0.436 68 L N -0.219 120.865 121.223 -0.232 0.000 2.456 68 L HA -0.265 4.075 4.340 0.000 0.000 0.225 68 L C 2.636 179.405 176.870 -0.168 0.000 1.142 68 L CA 0.966 55.695 54.840 -0.186 0.000 0.796 68 L CB -0.633 41.351 42.059 -0.124 0.000 0.920 68 L HN 0.337 nan 8.230 nan 0.000 0.446 69 R N 0.178 120.556 120.500 -0.203 0.000 2.048 69 R HA -0.080 4.261 4.340 0.000 0.000 0.224 69 R C 2.114 178.288 176.300 -0.209 0.000 1.163 69 R CA 0.737 56.738 56.100 -0.165 0.000 0.956 69 R CB 0.028 30.247 30.300 -0.135 0.000 0.849 69 R HN 0.167 nan 8.270 nan 0.000 0.435 70 E N 0.422 120.405 120.200 -0.362 0.000 2.265 70 E HA -0.085 4.265 4.350 0.000 0.000 0.196 70 E C 0.607 177.065 176.600 -0.238 0.000 0.996 70 E CA 0.872 57.076 56.400 -0.326 0.000 0.832 70 E CB 0.087 29.474 29.700 -0.521 0.000 0.756 70 E HN 0.411 nan 8.360 nan 0.000 0.491 71 I N -0.692 119.717 120.570 -0.267 0.000 2.910 71 I HA 0.343 4.513 4.170 0.000 0.000 0.310 71 I C -0.131 175.889 176.117 -0.162 0.000 1.043 71 I CA -0.922 60.225 61.300 -0.254 0.000 1.053 71 I CB 1.992 39.710 38.000 -0.470 0.000 1.242 71 I HN -0.263 nan 8.210 nan 0.000 0.452 72 A N 2.738 125.512 122.820 -0.078 0.000 3.150 72 A HA 0.627 4.947 4.320 0.000 0.000 0.328 72 A C -0.254 177.350 177.584 0.033 0.000 1.104 72 A CA -0.306 51.720 52.037 -0.019 0.000 0.937 72 A CB -0.400 18.607 19.000 0.012 0.000 1.073 72 A HN 0.743 nan 8.150 nan 0.000 0.497 73 T N -1.597 112.952 114.554 -0.008 0.000 2.716 73 T HA 0.859 5.209 4.350 0.000 0.000 0.286 73 T C -0.243 174.448 174.700 -0.014 0.000 1.052 73 T CA -0.236 61.892 62.100 0.046 0.000 1.024 73 T CB 1.694 70.649 68.868 0.144 0.000 1.349 73 T HN 1.140 nan 8.240 nan 0.000 0.525 74 A N -0.497 122.323 122.820 -0.001 0.000 2.371 74 A HA 0.947 5.267 4.320 0.000 0.000 0.311 74 A C -0.110 177.452 177.584 -0.036 0.000 1.068 74 A CA -0.441 51.581 52.037 -0.025 0.000 0.744 74 A CB 1.415 20.407 19.000 -0.013 0.000 1.239 74 A HN 1.410 nan 8.150 nan 0.000 0.435 75 G N -0.376 108.387 108.800 -0.062 0.000 2.690 75 G HA2 0.683 4.644 3.960 0.000 0.000 0.293 75 G HA3 0.683 4.644 3.960 0.000 0.000 0.293 75 G C -0.774 174.079 174.900 -0.077 0.000 1.399 75 G CA 0.154 45.205 45.100 -0.081 0.000 0.890 75 G HN 1.315 nan 8.290 nan 0.000 0.485 76 T N -0.602 113.907 114.554 -0.075 0.000 2.893 76 T HA 0.624 4.974 4.350 0.000 0.000 0.291 76 T C -0.281 174.381 174.700 -0.064 0.000 1.028 76 T CA -0.709 61.360 62.100 -0.052 0.000 0.995 76 T CB 1.185 70.036 68.868 -0.028 0.000 1.051 76 T HN 1.051 nan 8.240 nan 0.000 0.470 77 L N 1.019 122.226 121.223 -0.027 0.000 2.399 77 L HA 1.020 5.360 4.340 0.000 0.000 0.265 77 L C -0.092 176.792 176.870 0.023 0.000 1.089 77 L CA -0.980 53.863 54.840 0.004 0.000 0.802 77 L CB -0.040 42.083 42.059 0.106 0.000 1.180 77 L HN 0.905 nan 8.230 nan 0.000 0.454 78 E N -0.664 119.560 120.200 0.040 0.000 2.401 78 E HA 0.499 4.849 4.350 0.000 0.000 0.283 78 E C -0.044 176.583 176.600 0.046 0.000 1.053 78 E CA 0.178 56.598 56.400 0.034 0.000 0.842 78 E CB 1.264 30.972 29.700 0.014 0.000 1.222 78 E HN 1.149 nan 8.360 nan 0.000 0.429 79 G N 4.252 113.075 108.800 0.040 0.000 2.196 79 G HA2 -0.297 3.664 3.960 0.000 0.000 0.260 79 G HA3 -0.297 3.664 3.960 0.000 0.000 0.260 79 G C 0.053 174.984 174.900 0.052 0.000 0.790 79 G CA 1.254 46.377 45.100 0.039 0.000 1.061 79 G HN 0.620 nan 8.290 nan 0.000 0.430 80 R N -2.283 118.263 120.500 0.077 0.000 3.878 80 R HA -0.215 4.125 4.340 0.000 0.000 0.330 80 R C 0.789 177.170 176.300 0.135 0.000 1.186 80 R CA 2.025 58.187 56.100 0.103 0.000 0.885 80 R CB -2.608 27.731 30.300 0.065 0.000 1.377 80 R HN 1.137 nan 8.270 nan 0.000 0.523 81 R N -1.501 119.067 120.500 0.113 0.000 2.869 81 R HA 0.791 5.131 4.340 0.000 0.000 0.263 81 R C -1.115 175.173 176.300 -0.020 0.000 1.066 81 R CA -0.989 55.149 56.100 0.063 0.000 0.960 81 R CB 1.931 32.245 30.300 0.024 0.000 1.221 81 R HN -0.090 nan 8.270 nan 0.000 0.474 82 V N 1.060 120.895 119.914 -0.132 0.000 2.777 82 V HA 0.322 4.442 4.120 0.000 0.000 0.306 82 V C -0.995 174.996 176.094 -0.171 0.000 1.112 82 V CA -0.854 61.290 62.300 -0.259 0.000 0.917 82 V CB 2.296 33.727 31.823 -0.655 0.000 1.018 82 V HN 0.574 nan 8.190 nan 0.000 0.426 83 V N 6.058 125.894 119.914 -0.130 0.000 2.370 83 V HA 0.486 4.606 4.120 0.000 0.000 0.279 83 V C -0.565 175.485 176.094 -0.072 0.000 1.029 83 V CA -0.425 61.828 62.300 -0.077 0.000 0.870 83 V CB 1.517 33.311 31.823 -0.048 0.000 0.984 83 V HN 0.566 nan 8.190 nan 0.000 0.451 84 L N 4.599 125.804 121.223 -0.029 0.000 2.307 84 L HA 0.455 4.795 4.340 0.000 0.000 0.284 84 L C 1.154 178.074 176.870 0.083 0.000 1.023 84 L CA 0.337 55.194 54.840 0.028 0.000 0.810 84 L CB 1.704 43.812 42.059 0.082 0.000 1.231 84 L HN 0.538 nan 8.230 nan 0.000 0.423 85 Q N 1.454 121.307 119.800 0.087 0.000 2.500 85 Q HA 0.038 4.378 4.340 0.000 0.000 0.213 85 Q C 0.568 176.595 176.000 0.044 0.000 0.974 85 Q CA 0.772 56.610 55.803 0.059 0.000 0.918 85 Q CB 0.459 29.223 28.738 0.042 0.000 0.980 85 Q HN 0.921 nan 8.270 nan 0.000 0.505 86 G N -0.653 108.195 108.800 0.081 0.000 3.247 86 G HA2 0.506 4.466 3.960 0.000 0.000 0.199 86 G HA3 0.506 4.466 3.960 0.000 0.000 0.199 86 G C -0.852 173.814 174.900 -0.390 0.000 1.172 86 G CA -0.679 44.307 45.100 -0.190 0.000 0.844 86 G HN -0.036 nan 8.290 nan 0.000 0.619 87 R N -0.379 119.649 120.500 -0.787 0.000 2.437 87 R HA 0.560 4.900 4.340 0.000 0.000 0.310 87 R C -1.827 173.857 176.300 -1.026 0.000 0.955 87 R CA -0.325 55.401 56.100 -0.623 0.000 0.851 87 R CB 1.592 31.678 30.300 -0.357 0.000 1.161 87 R HN 0.298 nan 8.270 nan 0.000 0.446 88 F N 0.345 120.268 119.950 -0.045 0.000 2.585 88 F HA 0.148 4.675 4.527 0.000 0.000 0.319 88 F C 0.599 176.365 175.800 -0.055 0.000 1.165 88 F CA -0.915 57.059 58.000 -0.043 0.000 0.949 88 F CB 2.005 40.977 39.000 -0.046 0.000 1.218 88 F HN 0.401 nan 8.300 nan 0.000 0.453 89 T N 0.270 114.882 114.554 0.097 0.000 2.930 89 T HA 0.165 4.515 4.350 0.000 0.000 0.306 89 T C -1.955 172.719 174.700 -0.043 0.000 1.045 89 T CA -1.343 60.750 62.100 -0.011 0.000 1.134 89 T CB 1.164 70.022 68.868 -0.016 0.000 0.961 89 T HN 0.314 nan 8.240 nan 0.000 0.545 90 P HA -0.155 nan 4.420 nan 0.000 0.218 90 P C 0.607 177.842 177.300 -0.109 0.000 1.147 90 P CA 1.290 64.271 63.100 -0.199 0.000 0.827 90 P CB -0.145 31.342 31.700 -0.354 0.000 0.778 91 Y N -1.786 118.545 120.300 0.050 0.000 2.365 91 Y HA 0.042 4.592 4.550 0.000 0.000 0.293 91 Y C 2.327 178.256 175.900 0.049 0.000 1.119 91 Y CA -0.168 57.959 58.100 0.045 0.000 1.203 91 Y CB -1.457 37.025 38.460 0.037 0.000 1.026 91 Y HN -0.109 nan 8.280 nan 0.000 0.549 92 L N -0.164 121.170 121.223 0.185 0.000 1.970 92 L HA -0.253 4.087 4.340 0.000 0.000 0.212 92 L C 2.129 179.044 176.870 0.076 0.000 1.071 92 L CA 1.772 56.690 54.840 0.130 0.000 0.751 92 L CB -0.472 41.682 42.059 0.157 0.000 0.889 92 L HN 0.157 nan 8.230 nan 0.000 0.432 93 I N -0.175 120.428 120.570 0.054 0.000 2.179 93 I HA -0.296 3.874 4.170 0.000 0.000 0.242 93 I C 2.770 178.933 176.117 0.078 0.000 1.088 93 I CA 1.118 62.428 61.300 0.017 0.000 1.357 93 I CB -0.605 37.398 38.000 0.005 0.000 1.051 93 I HN 0.369 nan 8.210 nan 0.000 0.409 94 A N 1.026 123.918 122.820 0.120 0.000 1.986 94 A HA -0.308 4.012 4.320 0.000 0.000 0.220 94 A C 1.999 179.670 177.584 0.145 0.000 1.171 94 A CA 2.570 54.700 52.037 0.155 0.000 0.640 94 A CB -0.972 18.173 19.000 0.241 0.000 0.811 94 A HN 0.578 nan 8.150 nan 0.000 0.451 95 N N -0.949 117.831 118.700 0.133 0.000 2.354 95 N HA -0.088 4.652 4.740 0.000 0.000 0.179 95 N C 1.561 177.150 175.510 0.131 0.000 1.021 95 N CA 1.182 54.301 53.050 0.115 0.000 0.887 95 N CB -0.030 38.513 38.487 0.094 0.000 0.974 95 N HN 0.242 nan 8.380 nan 0.000 0.437 96 K N 0.378 120.852 120.400 0.123 0.000 2.116 96 K HA 0.082 4.402 4.320 0.000 0.000 0.203 96 K C 1.893 178.717 176.600 0.373 0.000 1.052 96 K CA 0.463 56.853 56.287 0.172 0.000 0.952 96 K CB -0.350 32.151 32.500 0.001 0.000 0.729 96 K HN 0.302 nan 8.250 nan 0.000 0.446 97 L N 1.439 122.821 121.223 0.264 0.000 2.083 97 L HA -0.130 4.210 4.340 0.000 0.000 0.209 97 L C 2.701 179.734 176.870 0.272 0.000 1.083 97 L CA 1.204 56.211 54.840 0.278 0.000 0.752 97 L CB -0.498 41.669 42.059 0.181 0.000 0.899 97 L HN 0.207 nan 8.230 nan 0.000 0.433 98 K N 1.161 121.686 120.400 0.208 0.000 2.074 98 K HA -0.242 4.078 4.320 0.000 0.000 0.209 98 K C 2.022 178.717 176.600 0.159 0.000 1.048 98 K CA 1.724 58.106 56.287 0.158 0.000 0.926 98 K CB -0.006 32.569 32.500 0.125 0.000 0.713 98 K HN 0.298 nan 8.250 nan 0.000 0.444 99 K N -0.585 119.952 120.400 0.229 0.000 2.097 99 K HA -0.173 4.147 4.320 0.000 0.000 0.205 99 K C 2.198 178.862 176.600 0.106 0.000 1.050 99 K CA 1.348 57.767 56.287 0.219 0.000 0.938 99 K CB -0.356 32.369 32.500 0.374 0.000 0.718 99 K HN 0.208 nan 8.250 nan 0.000 0.442 100 Y N 2.196 122.455 120.300 -0.069 0.000 2.070 100 Y HA -0.230 4.320 4.550 0.000 0.000 0.280 100 Y C 1.943 177.750 175.900 -0.155 0.000 1.148 100 Y CA 1.436 59.228 58.100 -0.512 0.000 1.125 100 Y CB -0.341 37.859 38.460 -0.434 0.000 0.975 100 Y HN -0.091 nan 8.280 nan 0.000 0.492 101 I N 0.428 121.021 120.570 0.038 0.000 2.236 101 I HA -0.383 3.787 4.170 0.000 0.000 0.249 101 I C 2.531 178.587 176.117 -0.102 0.000 1.102 101 I CA 2.012 63.297 61.300 -0.025 0.000 1.365 101 I CB -0.481 37.561 38.000 0.070 0.000 1.051 101 I HN 0.259 nan 8.210 nan 0.000 0.420 102 K N 1.422 121.770 120.400 -0.087 0.000 2.103 102 K HA -0.160 4.160 4.320 0.000 0.000 0.204 102 K C 1.433 177.915 176.600 -0.196 0.000 1.052 102 K CA 1.517 57.741 56.287 -0.105 0.000 0.945 102 K CB 0.152 32.615 32.500 -0.061 0.000 0.722 102 K HN 0.502 nan 8.250 nan 0.000 0.443 103 E N -1.859 118.153 120.200 -0.313 0.000 2.558 103 E HA 0.027 4.377 4.350 0.000 0.000 0.205 103 E C -0.203 175.955 176.600 -0.737 0.000 1.006 103 E CA -0.201 55.903 56.400 -0.494 0.000 0.961 103 E CB 0.449 29.786 29.700 -0.605 0.000 1.044 103 E HN 0.268 nan 8.360 nan 0.000 0.465 104 Y N -1.015 118.994 120.300 -0.485 0.000 2.710 104 Y HA 0.224 4.774 4.550 0.000 0.000 0.278 104 Y C 1.005 176.627 175.900 -0.463 0.000 1.014 104 Y CA -0.183 57.587 58.100 -0.551 0.000 1.227 104 Y CB 1.792 39.610 38.460 -1.071 0.000 1.408 104 Y HN 0.001 nan 8.280 nan 0.000 0.580 105 V N 0.068 119.840 119.914 -0.238 0.000 3.392 105 V HA 0.305 4.425 4.120 0.000 0.000 0.294 105 V C -0.082 175.958 176.094 -0.091 0.000 1.561 105 V CA 0.192 62.408 62.300 -0.140 0.000 1.056 105 V CB 1.046 32.804 31.823 -0.108 0.000 0.882 105 V HN -0.018 nan 8.190 nan 0.000 0.440 106 I N 0.016 120.528 120.570 -0.097 0.000 2.608 106 I HA 0.374 4.544 4.170 0.000 0.000 0.295 106 I C -0.611 175.470 176.117 -0.060 0.000 1.049 106 I CA -0.590 60.674 61.300 -0.060 0.000 1.063 106 I CB 2.391 40.373 38.000 -0.031 0.000 1.248 106 I HN 0.082 nan 8.210 nan 0.000 0.424 107 C N 8.221 127.497 119.300 -0.040 0.000 2.373 107 C HA 0.336 4.796 4.460 0.000 0.000 0.354 107 C C -0.736 174.236 174.990 -0.030 0.000 1.249 107 C CA -1.475 57.521 59.018 -0.037 0.000 1.784 107 C CB 0.159 27.881 27.740 -0.031 0.000 2.408 107 C HN 0.603 nan 8.230 nan 0.000 0.542 108 P HA -0.090 nan 4.420 nan 0.000 0.226 108 P C 1.150 178.431 177.300 -0.031 0.000 1.153 108 P CA 1.493 64.571 63.100 -0.038 0.000 0.777 108 P CB -0.038 31.636 31.700 -0.042 0.000 0.794 109 V N -1.267 118.631 119.914 -0.028 0.000 2.436 109 V HA 0.070 4.190 4.120 0.000 0.000 0.240 109 V C 1.612 177.690 176.094 -0.027 0.000 1.040 109 V CA 1.016 63.299 62.300 -0.027 0.000 1.052 109 V CB -1.462 30.345 31.823 -0.025 0.000 0.707 109 V HN 0.293 nan 8.190 nan 0.000 0.469 110 C N 1.957 121.242 119.300 -0.024 0.000 2.521 110 C HA 0.839 5.299 4.460 0.000 0.000 0.291 110 C C 0.856 175.836 174.990 -0.017 0.000 1.074 110 C CA -0.692 58.311 59.018 -0.024 0.000 1.495 110 C CB -0.678 27.047 27.740 -0.026 0.000 1.862 110 C HN 0.696 nan 8.230 nan 0.000 0.418 111 G N 3.520 112.322 108.800 0.004 0.000 2.097 111 G HA2 0.410 4.370 3.960 0.000 0.000 0.256 111 G HA3 0.410 4.370 3.960 0.000 0.000 0.256 111 G C -0.003 174.886 174.900 -0.018 0.000 1.082 111 G CA 0.358 45.476 45.100 0.029 0.000 0.956 111 G HN 1.117 nan 8.290 nan 0.000 0.420 112 S N 3.782 119.464 115.700 -0.030 0.000 2.649 112 S HA 0.372 4.842 4.470 0.000 0.000 0.274 112 S C -2.147 172.416 174.600 -0.060 0.000 1.176 112 S CA -0.707 57.460 58.200 -0.054 0.000 0.988 112 S CB 2.807 65.979 63.200 -0.047 0.000 1.071 112 S HN 0.332 nan 8.310 nan 0.000 0.478 113 P HA -0.029 nan 4.420 nan 0.000 0.228 113 P C 0.407 177.668 177.300 -0.065 0.000 1.151 113 P CA 0.714 63.765 63.100 -0.082 0.000 0.770 113 P CB 0.075 31.699 31.700 -0.126 0.000 0.786 114 D N -1.098 119.266 120.400 -0.061 0.000 2.352 114 D HA -0.042 4.598 4.640 0.000 0.000 0.232 114 D C 0.939 177.214 176.300 -0.041 0.000 1.055 114 D CA 0.702 54.674 54.000 -0.047 0.000 0.891 114 D CB -0.351 40.423 40.800 -0.043 0.000 0.897 114 D HN 0.229 nan 8.370 nan 0.000 0.529 115 T N -0.383 114.145 114.554 -0.044 0.000 2.900 115 T HA 0.149 4.499 4.350 0.000 0.000 0.307 115 T C -0.028 174.647 174.700 -0.041 0.000 1.065 115 T CA -0.171 61.904 62.100 -0.041 0.000 1.105 115 T CB 1.738 70.578 68.868 -0.047 0.000 0.979 115 T HN -0.087 nan 8.240 nan 0.000 0.544 116 K N 2.912 123.288 120.400 -0.039 0.000 2.502 116 K HA 0.468 4.788 4.320 0.000 0.000 0.257 116 K C -0.746 175.821 176.600 -0.055 0.000 0.938 116 K CA -1.087 55.172 56.287 -0.046 0.000 0.819 116 K CB 1.943 34.418 32.500 -0.041 0.000 1.333 116 K HN 0.802 nan 8.250 nan 0.000 0.434 117 I N 5.708 126.225 120.570 -0.088 0.000 2.436 117 I HA 0.203 4.373 4.170 0.000 0.000 0.289 117 I C -0.681 175.364 176.117 -0.120 0.000 1.083 117 I CA -0.222 61.002 61.300 -0.126 0.000 1.372 117 I CB 0.169 38.026 38.000 -0.239 0.000 1.408 117 I HN 0.550 nan 8.210 nan 0.000 0.516 118 I N 7.637 128.154 120.570 -0.087 0.000 3.023 118 I HA 0.492 4.663 4.170 0.000 0.000 0.312 118 I C -1.115 174.958 176.117 -0.073 0.000 1.056 118 I CA -1.001 60.265 61.300 -0.057 0.000 1.033 118 I CB 1.809 39.813 38.000 0.006 0.000 1.233 118 I HN 0.596 nan 8.210 nan 0.000 0.462 119 K N 4.272 124.660 120.400 -0.020 0.000 2.668 119 K HA 0.287 4.607 4.320 0.000 0.000 0.246 119 K C -0.599 176.069 176.600 0.113 0.000 0.976 119 K CA -0.461 55.844 56.287 0.029 0.000 0.902 119 K CB 1.625 34.099 32.500 -0.042 0.000 1.172 119 K HN 0.670 nan 8.250 nan 0.000 0.452 120 R N 0.383 121.027 120.500 0.240 0.000 2.472 120 R HA 0.319 4.659 4.340 0.000 0.000 0.279 120 R C -0.263 176.170 176.300 0.221 0.000 0.953 120 R CA -0.216 56.005 56.100 0.202 0.000 1.088 120 R CB 0.480 30.884 30.300 0.174 0.000 1.197 120 R HN 0.384 nan 8.270 nan 0.000 0.536 121 D N -1.121 119.406 120.400 0.210 0.000 2.809 121 D HA 0.198 4.838 4.640 0.000 0.000 0.336 121 D C -0.170 176.104 176.300 -0.043 0.000 1.367 121 D CA -0.841 53.206 54.000 0.078 0.000 0.815 121 D CB 0.862 41.768 40.800 0.177 0.000 1.381 121 D HN -0.048 nan 8.370 nan 0.000 0.471 122 R N -0.044 120.287 120.500 -0.281 0.000 2.341 122 R HA 0.064 4.404 4.340 0.000 0.000 0.213 122 R C 0.003 176.189 176.300 -0.191 0.000 1.082 122 R CA 0.622 56.572 56.100 -0.249 0.000 1.017 122 R CB -0.309 29.785 30.300 -0.344 0.000 0.860 122 R HN 0.168 nan 8.270 nan 0.000 0.473 123 F N 0.309 120.234 119.950 -0.043 0.000 2.410 123 F HA 0.174 4.701 4.527 0.000 0.000 0.348 123 F C 0.998 176.683 175.800 -0.192 0.000 1.106 123 F CA -1.000 56.852 58.000 -0.247 0.000 1.163 123 F CB 0.501 39.137 39.000 -0.607 0.000 1.129 123 F HN -0.091 nan 8.300 nan 0.000 0.516 124 H N 4.446 123.459 119.070 -0.095 0.000 2.982 124 H HA 0.181 4.737 4.556 0.000 0.000 0.261 124 H C -0.942 174.333 175.328 -0.088 0.000 1.603 124 H CA -0.385 55.639 56.048 -0.040 0.000 1.398 124 H CB -0.054 29.740 29.762 0.053 0.000 1.693 124 H HN 0.330 nan 8.280 nan 0.000 0.535 125 F N 3.171 123.221 119.950 0.166 0.000 2.411 125 F HA 0.218 4.745 4.527 0.000 0.000 0.355 125 F C -0.284 175.534 175.800 0.029 0.000 1.117 125 F CA -0.795 57.256 58.000 0.084 0.000 1.139 125 F CB 0.661 39.698 39.000 0.063 0.000 1.120 125 F HN 0.221 nan 8.300 nan 0.000 0.493 126 L N 3.933 125.260 121.223 0.173 0.000 2.354 126 L HA 0.802 5.142 4.340 0.000 0.000 0.264 126 L C -0.580 176.319 176.870 0.048 0.000 1.008 126 L CA -1.033 53.847 54.840 0.067 0.000 0.819 126 L CB 1.826 43.897 42.059 0.020 0.000 1.339 126 L HN 0.443 nan 8.230 nan 0.000 0.420 127 K N -0.474 119.933 120.400 0.013 0.000 4.523 127 K HA 0.067 4.387 4.320 0.000 0.000 0.573 127 K C -1.341 175.249 176.600 -0.016 0.000 1.077 127 K CA -0.846 55.438 56.287 -0.005 0.000 0.940 127 K CB -0.202 32.299 32.500 0.002 0.000 1.511 127 K HN 0.590 nan 8.250 nan 0.000 0.663 128 C N 2.259 121.545 119.300 -0.023 0.000 0.733 128 C HA -0.126 4.334 4.460 0.000 0.000 0.535 128 C C 1.477 176.451 174.990 -0.025 0.000 1.240 128 C CA 0.911 59.913 59.018 -0.026 0.000 1.981 128 C CB -0.491 27.233 27.740 -0.027 0.000 3.500 128 C HN 0.514 nan 8.230 nan 0.000 0.557 129 E N 1.920 122.104 120.200 -0.026 0.000 2.472 129 E HA 0.116 4.466 4.350 0.000 0.000 0.196 129 E C 1.633 178.219 176.600 -0.023 0.000 1.033 129 E CA 0.890 57.275 56.400 -0.024 0.000 0.886 129 E CB 0.409 30.095 29.700 -0.024 0.000 0.944 129 E HN 0.862 nan 8.360 nan 0.000 0.492 130 A N 0.015 122.820 122.820 -0.025 0.000 1.938 130 A HA -0.047 4.273 4.320 0.000 0.000 0.207 130 A C 2.353 179.923 177.584 -0.023 0.000 1.292 130 A CA 0.837 52.860 52.037 -0.024 0.000 0.700 130 A CB -0.521 18.463 19.000 -0.027 0.000 0.947 130 A HN 0.428 nan 8.150 nan 0.000 0.476 131 C N -3.040 116.245 119.300 -0.024 0.000 2.518 131 C HA 0.556 5.016 4.460 0.000 0.000 0.283 131 C C 2.040 177.015 174.990 -0.025 0.000 1.351 131 C CA 0.757 59.761 59.018 -0.024 0.000 1.745 131 C CB -0.026 27.699 27.740 -0.025 0.000 2.107 131 C HN 1.642 nan 8.230 nan 0.000 0.502 132 G N 0.711 109.495 108.800 -0.026 0.000 2.179 132 G HA2 0.151 4.111 3.960 0.000 0.000 0.220 132 G HA3 0.151 4.111 3.960 0.000 0.000 0.220 132 G C 0.246 175.127 174.900 -0.032 0.000 0.990 132 G CA 0.204 45.287 45.100 -0.029 0.000 0.646 132 G HN 1.494 nan 8.290 nan 0.000 0.517 133 A N 0.501 123.304 122.820 -0.029 0.000 2.520 133 A HA 0.545 4.865 4.320 0.000 0.000 0.245 133 A C 0.499 178.069 177.584 -0.024 0.000 1.072 133 A CA 0.686 52.706 52.037 -0.029 0.000 0.761 133 A CB 0.104 19.089 19.000 -0.024 0.000 1.004 133 A HN 0.510 nan 8.150 nan 0.000 0.499 134 E N 2.578 122.761 120.200 -0.027 0.000 2.969 134 E HA 0.198 4.548 4.350 0.000 0.000 0.213 134 E C -0.499 176.129 176.600 0.047 0.000 1.107 134 E CA -0.415 55.981 56.400 -0.006 0.000 1.007 134 E CB 0.350 30.012 29.700 -0.063 0.000 1.326 134 E HN 0.731 nan 8.360 nan 0.000 0.432 135 T N 1.567 116.151 114.554 0.050 0.000 2.932 135 T HA 0.091 4.441 4.350 0.000 0.000 0.312 135 T C -1.956 172.836 174.700 0.153 0.000 1.071 135 T CA -1.207 60.935 62.100 0.070 0.000 1.128 135 T CB 0.331 69.209 68.868 0.017 0.000 0.984 135 T HN 0.171 nan 8.240 nan 0.000 0.549 136 P HA 0.311 nan 4.420 nan 0.000 0.262 136 P C -0.416 176.914 177.300 0.050 0.000 1.620 136 P CA -0.481 62.714 63.100 0.159 0.000 1.089 136 P CB -0.302 31.469 31.700 0.118 0.000 1.601 137 I N 0.434 121.039 120.570 0.058 0.000 2.307 137 I HA 0.444 4.614 4.170 0.000 0.000 0.289 137 I C 0.058 176.239 176.117 0.105 0.000 1.021 137 I CA -0.251 61.052 61.300 0.006 0.000 1.224 137 I CB 1.461 39.409 38.000 -0.086 0.000 1.376 137 I HN 0.036 nan 8.210 nan 0.000 0.470 138 Q N 5.076 124.920 119.800 0.072 0.000 1.988 138 Q HA 0.218 4.558 4.340 0.000 0.000 0.199 138 Q C -0.747 175.343 176.000 0.150 0.000 0.767 138 Q CA 0.056 55.966 55.803 0.177 0.000 0.966 138 Q CB 0.439 29.246 28.738 0.115 0.000 1.219 138 Q HN 0.946 nan 8.270 nan 0.000 0.432 139 H N 0.000 118.986 119.070 -0.141 0.000 2.539 139 H HA 0.000 4.556 4.556 0.000 0.000 0.296 139 H CA 0.000 55.943 56.048 -0.175 0.000 1.023 139 H CB 0.000 29.729 29.762 -0.056 0.000 1.292 139 H HN 0.000 nan 8.280 nan 0.000 0.496