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 2fdk_1_A DATA FIRST_RESID 16 DATA SEQUENCE AAGAVILRRF AFNAAEQLIR DINDVASQSP FRQMVTPGGY TMSVAMTNCG DATA SEQUENCE HLGWTTHRQG YLYSPIDPQT NKPWPAMPQS FHNLCQRAAT AAGYPDFQPD DATA SEQUENCE ACLINRYAPG AKLSLHQDKD EPDLRAPIVS VSLGLPAIFQ FGGLKRNDPL DATA SEQUENCE KRLLLEHGDV VVWGGESRLF YHGIQPLKAG FHPLTIDCRY NLTFRQAGK 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 16 A HA 0.000 nan 4.320 nan 0.000 0.244 16 A C 0.000 177.673 177.584 0.149 0.000 1.274 16 A CA 0.000 52.189 52.037 0.254 0.000 0.836 16 A CB 0.000 19.002 19.000 0.004 0.000 0.831 17 A N 0.894 123.835 122.820 0.201 0.000 2.524 17 A HA 0.548 4.819 4.320 -0.082 0.000 0.250 17 A C 1.790 179.366 177.584 -0.014 0.000 1.078 17 A CA 1.188 53.276 52.037 0.084 0.000 0.761 17 A CB -0.338 18.729 19.000 0.112 0.000 1.012 17 A HN 2.816 nan 8.150 nan 0.000 0.500 18 G N 1.318 110.101 108.800 -0.029 0.000 2.268 18 G HA2 0.097 4.008 3.960 -0.082 0.000 0.240 18 G HA3 0.097 4.008 3.960 -0.082 0.000 0.240 18 G C 0.702 175.553 174.900 -0.082 0.000 1.010 18 G CA 0.433 45.506 45.100 -0.046 0.000 0.618 18 G HN 2.225 nan 8.290 nan 0.000 0.516 19 A N -0.078 122.669 122.820 -0.121 0.000 2.425 19 A HA 0.661 4.932 4.320 -0.082 0.000 0.249 19 A C 0.140 177.532 177.584 -0.319 0.000 1.084 19 A CA 0.594 52.455 52.037 -0.293 0.000 0.781 19 A CB 1.115 19.890 19.000 -0.374 0.000 1.019 19 A HN 1.220 nan 8.150 nan 0.000 0.490 20 V N 4.167 123.819 119.914 -0.438 0.000 2.409 20 V HA 0.279 4.350 4.120 -0.082 0.000 0.290 20 V C -0.384 175.435 176.094 -0.459 0.000 1.017 20 V CA -0.073 62.017 62.300 -0.352 0.000 0.841 20 V CB 1.119 32.782 31.823 -0.267 0.000 1.003 20 V HN 0.720 nan 8.190 nan 0.000 0.426 21 I N 6.129 126.475 120.570 -0.373 0.000 2.304 21 I HA 0.375 4.497 4.170 -0.082 0.000 0.291 21 I C -0.399 175.570 176.117 -0.247 0.000 1.018 21 I CA -0.232 60.855 61.300 -0.355 0.000 1.260 21 I CB 1.113 38.947 38.000 -0.276 0.000 1.390 21 I HN 0.414 nan 8.210 nan 0.000 0.475 22 L N 7.441 128.511 121.223 -0.254 0.000 2.426 22 L HA 0.435 4.726 4.340 -0.082 0.000 0.255 22 L C 0.208 177.054 176.870 -0.041 0.000 1.080 22 L CA -0.518 54.227 54.840 -0.158 0.000 0.960 22 L CB 0.135 42.000 42.059 -0.322 0.000 1.326 22 L HN 0.534 nan 8.230 nan 0.000 0.441 23 R N 3.094 123.576 120.500 -0.029 0.000 2.489 23 R HA 0.199 4.491 4.340 -0.082 0.000 0.287 23 R C 0.342 176.666 176.300 0.040 0.000 1.053 23 R CA -0.459 55.639 56.100 -0.003 0.000 1.036 23 R CB 0.334 30.624 30.300 -0.017 0.000 0.966 23 R HN 0.413 nan 8.270 nan 0.000 0.432 24 R N 1.048 121.575 120.500 0.045 0.000 3.994 24 R HA -0.263 4.028 4.340 -0.082 0.000 0.403 24 R C 0.888 177.250 176.300 0.104 0.000 1.126 24 R CA 1.241 57.374 56.100 0.055 0.000 1.143 24 R CB -2.491 27.786 30.300 -0.037 0.000 1.695 24 R HN 0.740 nan 8.270 nan 0.000 0.555 25 F N 1.077 121.009 119.950 -0.029 0.000 2.154 25 F HA -0.149 4.327 4.527 -0.086 0.000 0.301 25 F C 2.001 177.795 175.800 -0.009 0.000 1.087 25 F CA 2.243 60.225 58.000 -0.029 0.000 1.274 25 F CB 0.016 38.976 39.000 -0.067 0.000 1.009 25 F HN 0.205 nan 8.300 nan 0.000 0.485 26 A N -1.216 121.648 122.820 0.073 0.000 2.415 26 A HA 0.108 4.379 4.320 -0.082 0.000 0.248 26 A C 1.495 179.047 177.584 -0.053 0.000 1.299 26 A CA -0.326 51.693 52.037 -0.031 0.000 0.899 26 A CB -1.457 17.543 19.000 0.000 0.000 0.997 26 A HN 0.463 nan 8.150 nan 0.000 0.506 27 F N 1.599 121.461 119.950 -0.146 0.000 2.091 27 F HA -0.255 4.217 4.527 -0.091 0.000 0.299 27 F C 1.837 177.610 175.800 -0.045 0.000 1.103 27 F CA 2.431 60.375 58.000 -0.093 0.000 1.228 27 F CB -0.424 38.557 39.000 -0.032 0.000 0.984 27 F HN 0.425 nan 8.300 nan 0.000 0.477 28 N N -0.287 118.384 118.700 -0.048 0.000 2.166 28 N HA -0.123 4.568 4.740 -0.082 0.000 0.186 28 N C 1.788 177.214 175.510 -0.140 0.000 1.019 28 N CA 0.883 53.859 53.050 -0.122 0.000 0.856 28 N CB -0.321 38.134 38.487 -0.054 0.000 0.993 28 N HN 0.363 nan 8.380 nan 0.000 0.426 29 A N 0.958 123.706 122.820 -0.119 0.000 2.123 29 A HA 0.309 4.580 4.320 -0.082 0.000 0.214 29 A C 2.245 179.783 177.584 -0.077 0.000 1.152 29 A CA 0.797 52.786 52.037 -0.080 0.000 0.728 29 A CB -0.421 18.543 19.000 -0.060 0.000 0.814 29 A HN 0.274 nan 8.150 nan 0.000 0.464 30 A N 0.869 123.615 122.820 -0.123 0.000 1.893 30 A HA -0.344 3.927 4.320 -0.082 0.000 0.222 30 A C 1.864 179.439 177.584 -0.014 0.000 1.309 30 A CA 2.177 54.161 52.037 -0.088 0.000 0.681 30 A CB -0.880 18.055 19.000 -0.109 0.000 0.842 30 A HN 0.644 nan 8.150 nan 0.000 0.468 31 E N -1.611 118.570 120.200 -0.032 0.000 2.070 31 E HA -0.296 4.005 4.350 -0.082 0.000 0.197 31 E C 2.298 178.903 176.600 0.009 0.000 1.004 31 E CA 1.541 57.937 56.400 -0.008 0.000 0.805 31 E CB -0.199 29.482 29.700 -0.031 0.000 0.744 31 E HN 0.703 nan 8.360 nan 0.000 0.451 32 Q N 1.066 120.872 119.800 0.010 0.000 2.119 32 Q HA -0.105 4.186 4.340 -0.082 0.000 0.201 32 Q C 2.077 178.130 176.000 0.088 0.000 0.972 32 Q CA 1.204 57.032 55.803 0.041 0.000 0.847 32 Q CB -0.233 28.530 28.738 0.042 0.000 0.903 32 Q HN 0.288 nan 8.270 nan 0.000 0.433 33 L N -0.435 120.841 121.223 0.088 0.000 2.046 33 L HA -0.166 4.125 4.340 -0.082 0.000 0.208 33 L C 2.308 179.261 176.870 0.138 0.000 1.077 33 L CA 1.095 56.029 54.840 0.157 0.000 0.747 33 L CB -0.455 41.598 42.059 -0.010 0.000 0.896 33 L HN 0.264 nan 8.230 nan 0.000 0.432 34 I N -0.690 119.899 120.570 0.032 0.000 2.315 34 I HA -0.258 3.863 4.170 -0.082 0.000 0.248 34 I C 2.724 178.830 176.117 -0.019 0.000 1.117 34 I CA 1.114 62.385 61.300 -0.049 0.000 1.404 34 I CB -0.316 37.656 38.000 -0.047 0.000 1.071 34 I HN 0.215 nan 8.210 nan 0.000 0.419 35 R N 0.579 121.094 120.500 0.025 0.000 2.092 35 R HA -0.145 4.146 4.340 -0.082 0.000 0.231 35 R C 1.687 178.006 176.300 0.032 0.000 1.119 35 R CA 1.396 57.512 56.100 0.026 0.000 0.970 35 R CB -0.340 29.978 30.300 0.030 0.000 0.864 35 R HN 0.361 nan 8.270 nan 0.000 0.440 36 D N 0.580 121.023 120.400 0.071 0.000 2.224 36 D HA -0.045 4.546 4.640 -0.082 0.000 0.205 36 D C 1.882 178.180 176.300 -0.004 0.000 0.965 36 D CA 0.756 54.773 54.000 0.029 0.000 0.852 36 D CB 0.012 40.848 40.800 0.061 0.000 0.947 36 D HN 0.218 nan 8.370 nan 0.000 0.494 37 I N 1.213 121.841 120.570 0.098 0.000 2.202 37 I HA -0.239 3.882 4.170 -0.082 0.000 0.242 37 I C 1.935 178.076 176.117 0.041 0.000 1.091 37 I CA 0.729 62.084 61.300 0.092 0.000 1.368 37 I CB -0.141 37.872 38.000 0.022 0.000 1.058 37 I HN -0.054 nan 8.210 nan 0.000 0.410 38 N N 0.703 119.420 118.700 0.028 0.000 2.166 38 N HA -0.224 4.467 4.740 -0.082 0.000 0.186 38 N C 1.506 177.033 175.510 0.028 0.000 1.019 38 N CA 1.454 54.538 53.050 0.057 0.000 0.856 38 N CB -0.512 38.002 38.487 0.044 0.000 0.993 38 N HN 0.368 nan 8.380 nan 0.000 0.426 39 D N 0.938 121.336 120.400 -0.004 0.000 2.084 39 D HA -0.084 4.507 4.640 -0.082 0.000 0.194 39 D C 1.960 178.232 176.300 -0.046 0.000 0.990 39 D CA 0.639 54.624 54.000 -0.025 0.000 0.826 39 D CB -0.093 40.681 40.800 -0.044 0.000 0.971 39 D HN -0.056 nan 8.370 nan 0.000 0.453 40 V N 1.102 120.965 119.914 -0.084 0.000 2.287 40 V HA -0.233 3.838 4.120 -0.082 0.000 0.248 40 V C 2.646 178.693 176.094 -0.079 0.000 1.053 40 V CA 1.914 64.151 62.300 -0.104 0.000 1.027 40 V CB -1.056 30.667 31.823 -0.167 0.000 0.646 40 V HN 0.322 nan 8.190 nan 0.000 0.447 41 A N 0.672 123.445 122.820 -0.077 0.000 2.024 41 A HA -0.216 4.055 4.320 -0.082 0.000 0.220 41 A C 2.530 180.114 177.584 -0.000 0.000 1.164 41 A CA 2.127 54.123 52.037 -0.068 0.000 0.643 41 A CB -0.686 18.356 19.000 0.071 0.000 0.806 41 A HN 0.719 nan 8.150 nan 0.000 0.451 42 S N -0.828 114.875 115.700 0.006 0.000 2.402 42 S HA -0.242 4.179 4.470 -0.082 0.000 0.229 42 S C 2.024 176.622 174.600 -0.004 0.000 1.021 42 S CA 1.470 59.677 58.200 0.011 0.000 0.974 42 S CB -0.311 62.893 63.200 0.007 0.000 0.800 42 S HN 0.734 nan 8.310 nan 0.000 0.484 43 Q N 0.514 120.304 119.800 -0.018 0.000 2.200 43 Q HA 0.226 4.517 4.340 -0.082 0.000 0.197 43 Q C -0.090 175.891 176.000 -0.031 0.000 0.953 43 Q CA 0.685 56.472 55.803 -0.027 0.000 0.851 43 Q CB 0.371 29.091 28.738 -0.030 0.000 0.938 43 Q HN 0.490 nan 8.270 nan 0.000 0.488 44 S N 2.539 118.230 115.700 -0.015 0.000 2.516 44 S HA 0.434 4.855 4.470 -0.082 0.000 0.268 44 S C -2.580 172.007 174.600 -0.021 0.000 1.251 44 S CA -1.206 56.998 58.200 0.007 0.000 1.153 44 S CB 1.661 64.954 63.200 0.155 0.000 1.009 44 S HN 0.200 nan 8.310 nan 0.000 0.479 45 P HA 0.124 nan 4.420 nan 0.000 0.270 45 P C -0.390 176.925 177.300 0.024 0.000 1.223 45 P CA -0.235 62.883 63.100 0.029 0.000 0.785 45 P CB 0.314 32.055 31.700 0.068 0.000 0.923 46 F N 2.275 122.292 119.950 0.111 0.000 2.529 46 F HA 0.216 4.711 4.527 -0.054 0.000 0.365 46 F C 1.586 177.441 175.800 0.091 0.000 1.102 46 F CA 0.801 58.868 58.000 0.112 0.000 1.271 46 F CB 0.467 39.533 39.000 0.109 0.000 1.120 46 F HN 0.195 nan 8.300 nan 0.000 0.579 47 R N 3.389 124.052 120.500 0.271 0.000 2.651 47 R HA 0.304 4.595 4.340 -0.082 0.000 0.278 47 R C -1.803 174.594 176.300 0.163 0.000 1.010 47 R CA -0.979 55.230 56.100 0.180 0.000 0.896 47 R CB 0.990 31.371 30.300 0.134 0.000 1.211 47 R HN 0.683 nan 8.270 nan 0.000 0.456 48 Q N 3.285 123.155 119.800 0.116 0.000 2.389 48 Q HA 0.295 4.586 4.340 -0.082 0.000 0.244 48 Q C -0.091 175.967 176.000 0.097 0.000 1.056 48 Q CA -0.070 55.789 55.803 0.093 0.000 0.908 48 Q CB 0.951 29.727 28.738 0.063 0.000 1.273 48 Q HN 0.452 nan 8.270 nan 0.000 0.471 49 M N 1.441 121.114 119.600 0.120 0.000 2.252 49 M HA 0.074 4.505 4.480 -0.082 0.000 0.333 49 M C -0.233 176.134 176.300 0.112 0.000 1.111 49 M CA -0.027 55.344 55.300 0.119 0.000 1.140 49 M CB 0.506 33.195 32.600 0.148 0.000 1.538 49 M HN 0.190 nan 8.290 nan 0.000 0.448 50 V N 2.170 122.136 119.914 0.087 0.000 2.364 50 V HA 0.183 4.254 4.120 -0.082 0.000 0.272 50 V C 0.680 176.834 176.094 0.100 0.000 1.036 50 V CA -0.780 61.568 62.300 0.080 0.000 0.880 50 V CB 0.878 32.719 31.823 0.030 0.000 0.991 50 V HN 1.002 nan 8.190 nan 0.000 0.460 51 T N 3.587 118.236 114.554 0.159 0.000 2.795 51 T HA 0.123 4.424 4.350 -0.082 0.000 0.314 51 T C -1.545 173.191 174.700 0.059 0.000 1.069 51 T CA -0.931 61.277 62.100 0.180 0.000 1.071 51 T CB 0.628 69.643 68.868 0.244 0.000 0.988 51 T HN 0.449 nan 8.240 nan 0.000 0.543 52 P HA 0.046 nan 4.420 nan 0.000 0.218 52 P C 1.601 178.889 177.300 -0.020 0.000 1.148 52 P CA 1.139 64.175 63.100 -0.106 0.000 0.822 52 P CB -0.370 31.193 31.700 -0.228 0.000 0.784 53 G N -1.430 107.405 108.800 0.058 0.000 2.848 53 G HA2 0.185 4.097 3.960 -0.082 0.000 0.208 53 G HA3 0.185 4.097 3.960 -0.082 0.000 0.208 53 G C 0.997 176.025 174.900 0.213 0.000 1.152 53 G CA 0.421 45.608 45.100 0.145 0.000 0.789 53 G HN 0.434 nan 8.290 nan 0.000 0.531 54 G N -1.545 107.326 108.800 0.118 0.000 2.165 54 G HA2 -0.244 3.667 3.960 -0.082 0.000 0.226 54 G HA3 -0.244 3.667 3.960 -0.082 0.000 0.226 54 G C -0.275 174.523 174.900 -0.171 0.000 1.035 54 G CA -0.068 45.014 45.100 -0.030 0.000 0.744 54 G HN 0.410 nan 8.290 nan 0.000 0.501 55 Y N -0.072 120.241 120.300 0.022 0.000 2.446 55 Y HA 0.613 5.113 4.550 -0.083 0.000 0.345 55 Y C 0.873 176.797 175.900 0.041 0.000 0.984 55 Y CA -0.621 57.497 58.100 0.030 0.000 1.058 55 Y CB 1.991 40.471 38.460 0.034 0.000 1.220 55 Y HN 0.078 nan 8.280 nan 0.000 0.455 56 T N 4.966 119.605 114.554 0.141 0.000 2.761 56 T HA 0.318 4.619 4.350 -0.082 0.000 0.296 56 T C 0.231 175.003 174.700 0.119 0.000 0.934 56 T CA -0.467 61.696 62.100 0.104 0.000 1.091 56 T CB -0.023 68.880 68.868 0.058 0.000 0.896 56 T HN 0.426 nan 8.240 nan 0.000 0.515 57 M N 2.342 122.007 119.600 0.107 0.000 2.248 57 M HA 0.093 4.524 4.480 -0.082 0.000 0.337 57 M C 1.857 178.181 176.300 0.040 0.000 1.121 57 M CA -0.241 55.105 55.300 0.077 0.000 1.155 57 M CB 0.752 33.394 32.600 0.071 0.000 1.514 57 M HN 0.784 nan 8.290 nan 0.000 0.452 58 S N 0.818 116.529 115.700 0.019 0.000 2.461 58 S HA 0.051 4.472 4.470 -0.082 0.000 0.228 58 S C 0.555 175.117 174.600 -0.064 0.000 1.005 58 S CA -0.142 58.058 58.200 -0.000 0.000 0.942 58 S CB -0.227 62.984 63.200 0.019 0.000 0.776 58 S HN 0.523 nan 8.310 nan 0.000 0.514 59 V N 2.523 122.362 119.914 -0.125 0.000 2.530 59 V HA 0.645 4.716 4.120 -0.082 0.000 0.282 59 V C 0.604 176.604 176.094 -0.158 0.000 1.048 59 V CA -0.394 61.721 62.300 -0.308 0.000 0.997 59 V CB 0.553 32.088 31.823 -0.480 0.000 0.987 59 V HN 0.584 nan 8.190 nan 0.000 0.477 60 A N 6.989 129.717 122.820 -0.154 0.000 2.310 60 A HA 0.902 5.174 4.320 -0.082 0.000 0.299 60 A C -0.302 177.405 177.584 0.205 0.000 1.147 60 A CA -0.503 51.559 52.037 0.042 0.000 0.818 60 A CB 0.628 19.637 19.000 0.015 0.000 1.096 60 A HN 0.848 nan 8.150 nan 0.000 0.495 61 M N 0.630 120.426 119.600 0.327 0.000 2.667 61 M HA 0.713 5.145 4.480 -0.082 0.000 0.286 61 M C -0.244 176.157 176.300 0.168 0.000 1.270 61 M CA -0.520 54.968 55.300 0.314 0.000 0.826 61 M CB 2.541 35.248 32.600 0.178 0.000 1.743 61 M HN 0.731 nan 8.290 nan 0.000 0.460 62 T N -0.376 114.156 114.554 -0.037 0.000 2.700 62 T HA 0.490 4.791 4.350 -0.082 0.000 0.307 62 T C -2.100 172.439 174.700 -0.267 0.000 1.580 62 T CA -0.784 61.219 62.100 -0.162 0.000 0.992 62 T CB 1.734 70.311 68.868 -0.486 0.000 1.577 62 T HN 0.797 nan 8.240 nan 0.000 0.496 63 N N -0.257 118.217 118.700 -0.376 0.000 2.416 63 N HA 0.695 5.386 4.740 -0.082 0.000 0.276 63 N C -1.227 174.153 175.510 -0.217 0.000 1.261 63 N CA -0.435 52.304 53.050 -0.519 0.000 0.790 63 N CB 1.981 39.691 38.487 -1.297 0.000 1.554 63 N HN 0.988 nan 8.380 nan 0.000 0.481 64 C N -1.508 117.681 119.300 -0.185 0.000 3.171 64 C HA 1.003 5.414 4.460 -0.082 0.000 0.308 64 C C 0.570 175.522 174.990 -0.063 0.000 1.334 64 C CA -0.233 58.735 59.018 -0.083 0.000 1.473 64 C CB 0.856 28.484 27.740 -0.187 0.000 1.866 64 C HN 1.028 nan 8.230 nan 0.000 0.465 65 G N 0.673 109.475 108.800 0.004 0.000 2.498 65 G HA2 0.055 3.966 3.960 -0.082 0.000 0.651 65 G HA3 0.055 3.966 3.960 -0.082 0.000 0.651 65 G C -0.354 174.623 174.900 0.127 0.000 1.284 65 G CA 0.415 45.559 45.100 0.074 0.000 0.950 65 G HN 1.146 nan 8.290 nan 0.000 0.511 66 H N -0.686 118.429 119.070 0.076 0.000 2.357 66 H HA 0.264 4.770 4.556 -0.082 0.000 0.301 66 H C 1.520 176.935 175.328 0.145 0.000 1.082 66 H CA 1.883 57.990 56.048 0.099 0.000 1.342 66 H CB -0.061 29.740 29.762 0.064 0.000 1.389 66 H HN 0.387 nan 8.280 nan 0.000 0.511 67 L N -0.541 120.817 121.223 0.226 0.000 2.330 67 L HA 0.581 4.872 4.340 -0.082 0.000 0.271 67 L C 0.345 177.249 176.870 0.055 0.000 1.013 67 L CA -0.866 54.099 54.840 0.209 0.000 0.816 67 L CB 2.289 44.442 42.059 0.158 0.000 1.287 67 L HN 0.154 nan 8.230 nan 0.000 0.435 68 G N 0.136 108.912 108.800 -0.039 0.000 2.643 68 G HA2 0.349 4.260 3.960 -0.082 0.000 0.305 68 G HA3 0.349 4.260 3.960 -0.082 0.000 0.305 68 G C -2.095 172.694 174.900 -0.185 0.000 1.387 68 G CA -0.436 44.292 45.100 -0.620 0.000 0.982 68 G HN 0.576 nan 8.290 nan 0.000 0.501 69 W N 2.559 123.629 121.300 -0.384 0.000 2.216 69 W HA 0.577 5.189 4.660 -0.080 0.000 0.326 69 W C 0.234 176.581 176.519 -0.288 0.000 1.319 69 W CA 0.521 57.528 57.345 -0.564 0.000 1.213 69 W CB 1.359 30.467 29.460 -0.587 0.000 1.171 69 W HN 0.603 nan 8.180 nan 0.000 0.557 70 T N 3.531 117.483 114.554 -1.004 0.000 2.802 70 T HA 0.340 4.641 4.350 -0.082 0.000 0.311 70 T C -0.576 173.617 174.700 -0.844 0.000 1.405 70 T CA -0.459 61.215 62.100 -0.709 0.000 1.016 70 T CB 0.593 69.418 68.868 -0.072 0.000 1.352 70 T HN 0.436 nan 8.240 nan 0.000 0.498 71 T N 1.051 115.351 114.554 -0.423 0.000 2.856 71 T HA 0.630 4.931 4.350 -0.082 0.000 0.292 71 T C -0.353 174.318 174.700 -0.048 0.000 0.980 71 T CA -0.259 61.754 62.100 -0.145 0.000 1.091 71 T CB 0.893 69.783 68.868 0.036 0.000 0.936 71 T HN 0.707 nan 8.240 nan 0.000 0.503 72 H N 0.808 119.764 119.070 -0.191 0.000 2.824 72 H HA 0.527 5.033 4.556 -0.082 0.000 0.345 72 H C 1.271 176.515 175.328 -0.140 0.000 1.252 72 H CA -1.237 54.727 56.048 -0.140 0.000 1.246 72 H CB 1.697 31.383 29.762 -0.126 0.000 1.908 72 H HN 0.587 nan 8.280 nan 0.000 0.601 73 R N -0.296 119.805 120.500 -0.664 0.000 2.115 73 R HA -0.033 4.258 4.340 -0.082 0.000 0.226 73 R C 0.649 176.809 176.300 -0.234 0.000 1.100 73 R CA 0.910 56.763 56.100 -0.411 0.000 0.980 73 R CB 0.216 30.244 30.300 -0.453 0.000 0.875 73 R HN 0.516 nan 8.270 nan 0.000 0.445 74 Q N -0.042 119.674 119.800 -0.140 0.000 2.280 74 Q HA 0.238 4.529 4.340 -0.082 0.000 0.202 74 Q C 0.587 176.552 176.000 -0.058 0.000 0.903 74 Q CA 0.416 56.198 55.803 -0.035 0.000 0.948 74 Q CB 1.413 30.189 28.738 0.062 0.000 1.058 74 Q HN 0.464 nan 8.270 nan 0.000 0.493 75 G N -0.160 108.550 108.800 -0.149 0.000 2.255 75 G HA2 -0.121 3.791 3.960 -0.082 0.000 0.216 75 G HA3 -0.121 3.791 3.960 -0.082 0.000 0.216 75 G C -1.606 173.067 174.900 -0.379 0.000 1.307 75 G CA -0.989 43.912 45.100 -0.331 0.000 1.162 75 G HN 0.043 nan 8.290 nan 0.000 0.494 76 Y N 0.318 120.602 120.300 -0.027 0.000 2.419 76 Y HA 0.824 5.326 4.550 -0.079 0.000 0.328 76 Y C 0.697 176.476 175.900 -0.202 0.000 1.162 76 Y CA -0.275 57.704 58.100 -0.201 0.000 1.174 76 Y CB 1.678 40.114 38.460 -0.039 0.000 1.228 76 Y HN 1.016 nan 8.280 nan 0.000 0.473 77 L N -1.329 119.731 121.223 -0.272 0.000 3.020 77 L HA 0.551 4.842 4.340 -0.082 0.000 0.273 77 L C -2.218 174.461 176.870 -0.319 0.000 1.018 77 L CA -1.610 53.123 54.840 -0.179 0.000 0.950 77 L CB 0.852 42.853 42.059 -0.098 0.000 1.510 77 L HN 0.404 nan 8.230 nan 0.000 0.404 78 Y N 0.019 120.305 120.300 -0.023 0.000 2.323 78 Y HA 0.773 5.274 4.550 -0.083 0.000 0.331 78 Y C 0.635 176.556 175.900 0.035 0.000 1.092 78 Y CA 0.271 58.384 58.100 0.023 0.000 1.150 78 Y CB 2.036 40.544 38.460 0.081 0.000 1.200 78 Y HN 0.793 nan 8.280 nan 0.000 0.472 79 S N 3.546 119.403 115.700 0.263 0.000 2.549 79 S HA 0.414 4.835 4.470 -0.082 0.000 0.280 79 S C -2.343 172.498 174.600 0.401 0.000 1.109 79 S CA -1.787 56.561 58.200 0.247 0.000 0.905 79 S CB 1.692 64.997 63.200 0.174 0.000 1.081 79 S HN 0.453 nan 8.310 nan 0.000 0.477 80 P HA 0.235 nan 4.420 nan 0.000 0.249 80 P C -0.276 177.119 177.300 0.158 0.000 1.229 80 P CA 0.196 63.463 63.100 0.278 0.000 0.788 80 P CB 0.066 31.859 31.700 0.154 0.000 1.072 81 I N 0.602 121.181 120.570 0.015 0.000 2.509 81 I HA 0.271 4.392 4.170 -0.082 0.000 0.293 81 I C 0.118 175.834 176.117 -0.667 0.000 1.020 81 I CA -1.336 59.782 61.300 -0.303 0.000 1.088 81 I CB 1.713 39.609 38.000 -0.173 0.000 1.267 81 I HN -0.199 nan 8.210 nan 0.000 0.430 82 D N 8.634 128.309 120.400 -1.208 0.000 2.338 82 D HA 0.145 4.737 4.640 -0.082 0.000 0.255 82 D C -1.486 174.457 176.300 -0.594 0.000 1.237 82 D CA -1.841 51.244 54.000 -1.525 0.000 0.883 82 D CB 1.566 41.468 40.800 -1.497 0.000 1.087 82 D HN 0.242 nan 8.370 nan 0.000 0.485 83 P HA -0.182 nan 4.420 nan 0.000 0.223 83 P C 1.116 178.343 177.300 -0.121 0.000 1.144 83 P CA 1.009 64.028 63.100 -0.135 0.000 0.783 83 P CB 0.464 32.152 31.700 -0.020 0.000 0.771 84 Q N 0.361 120.071 119.800 -0.150 0.000 2.165 84 Q HA -0.046 4.246 4.340 -0.082 0.000 0.197 84 Q C 2.019 177.948 176.000 -0.117 0.000 0.952 84 Q CA 1.843 57.589 55.803 -0.096 0.000 0.848 84 Q CB -0.148 28.560 28.738 -0.050 0.000 0.931 84 Q HN 0.250 nan 8.270 nan 0.000 0.470 85 T N -3.384 111.059 114.554 -0.184 0.000 3.037 85 T HA 0.164 4.465 4.350 -0.082 0.000 0.251 85 T C 0.349 174.952 174.700 -0.162 0.000 1.079 85 T CA 0.621 62.625 62.100 -0.159 0.000 1.067 85 T CB -0.141 68.619 68.868 -0.180 0.000 0.948 85 T HN 0.569 nan 8.240 nan 0.000 0.496 86 N N 0.402 118.980 118.700 -0.203 0.000 2.800 86 N HA -0.144 4.547 4.740 -0.082 0.000 0.250 86 N C -0.657 174.746 175.510 -0.179 0.000 1.078 86 N CA 0.813 53.760 53.050 -0.172 0.000 0.804 86 N CB -0.987 37.434 38.487 -0.110 0.000 1.135 86 N HN 0.558 nan 8.380 nan 0.000 0.565 87 K N -0.132 120.128 120.400 -0.233 0.000 2.295 87 K HA 0.535 4.806 4.320 -0.082 0.000 0.239 87 K C -2.711 173.713 176.600 -0.293 0.000 0.991 87 K CA -2.017 54.147 56.287 -0.206 0.000 0.845 87 K CB 1.349 33.752 32.500 -0.161 0.000 1.197 87 K HN -0.233 nan 8.250 nan 0.000 0.441 88 P HA -0.028 nan 4.420 nan 0.000 0.269 88 P C -0.925 176.266 177.300 -0.183 0.000 1.215 88 P CA -0.055 62.934 63.100 -0.185 0.000 0.780 88 P CB 0.320 31.967 31.700 -0.087 0.000 0.898 89 W N 2.552 123.822 121.300 -0.051 0.000 2.112 89 W HA 0.215 4.826 4.660 -0.082 0.000 0.349 89 W C -1.740 174.731 176.519 -0.080 0.000 1.289 89 W CA -1.322 55.989 57.345 -0.057 0.000 1.256 89 W CB -1.142 28.298 29.460 -0.033 0.000 1.148 89 W HN 0.349 nan 8.180 nan 0.000 0.590 90 P HA 0.090 nan 4.420 nan 0.000 0.270 90 P C -0.455 176.850 177.300 0.008 0.000 1.223 90 P CA -0.093 63.027 63.100 0.033 0.000 0.785 90 P CB 0.421 32.114 31.700 -0.012 0.000 0.923 91 A N 2.820 125.621 122.820 -0.031 0.000 2.406 91 A HA 0.252 4.523 4.320 -0.082 0.000 0.243 91 A C 0.341 177.884 177.584 -0.069 0.000 1.082 91 A CA -0.285 51.735 52.037 -0.029 0.000 0.786 91 A CB -0.340 18.653 19.000 -0.013 0.000 1.029 91 A HN 0.618 nan 8.150 nan 0.000 0.495 92 M N 3.495 123.073 119.600 -0.036 0.000 2.194 92 M HA 0.220 4.651 4.480 -0.082 0.000 0.347 92 M C -1.991 174.232 176.300 -0.129 0.000 1.439 92 M CA -1.818 53.383 55.300 -0.165 0.000 1.131 92 M CB 0.690 33.145 32.600 -0.241 0.000 1.733 92 M HN 0.467 nan 8.290 nan 0.000 0.467 93 P HA -0.048 nan 4.420 nan 0.000 0.269 93 P C -0.373 176.998 177.300 0.118 0.000 1.215 93 P CA 0.067 63.093 63.100 -0.123 0.000 0.780 93 P CB 0.593 32.108 31.700 -0.308 0.000 0.898 94 Q N 2.273 122.176 119.800 0.172 0.000 2.077 94 Q HA -0.210 4.081 4.340 -0.082 0.000 0.206 94 Q C 2.007 178.154 176.000 0.244 0.000 0.989 94 Q CA 2.809 58.749 55.803 0.229 0.000 0.853 94 Q CB -0.440 28.377 28.738 0.132 0.000 0.907 94 Q HN 0.601 nan 8.270 nan 0.000 0.418 95 S N -0.355 115.483 115.700 0.231 0.000 2.374 95 S HA -0.200 4.221 4.470 -0.082 0.000 0.227 95 S C 1.671 176.487 174.600 0.359 0.000 1.037 95 S CA 1.390 59.746 58.200 0.260 0.000 1.024 95 S CB -0.784 62.584 63.200 0.280 0.000 0.861 95 S HN 0.408 nan 8.310 nan 0.000 0.456 96 F N 1.923 121.950 119.950 0.129 0.000 2.084 96 F HA 0.094 4.571 4.527 -0.083 0.000 0.296 96 F C 2.637 178.487 175.800 0.082 0.000 1.111 96 F CA 1.083 59.217 58.000 0.222 0.000 1.224 96 F CB -1.426 37.738 39.000 0.272 0.000 0.991 96 F HN 0.286 nan 8.300 nan 0.000 0.471 97 H N -0.312 118.941 119.070 0.304 0.000 2.319 97 H HA -0.177 4.332 4.556 -0.079 0.000 0.297 97 H C 2.075 177.408 175.328 0.009 0.000 1.097 97 H CA 1.748 57.861 56.048 0.108 0.000 1.285 97 H CB -0.138 29.684 29.762 0.100 0.000 1.368 97 H HN 0.109 nan 8.280 nan 0.000 0.495 98 N N 0.517 119.325 118.700 0.180 0.000 2.058 98 N HA -0.150 4.542 4.740 -0.082 0.000 0.191 98 N C 2.025 177.561 175.510 0.043 0.000 1.037 98 N CA 0.636 53.741 53.050 0.091 0.000 0.848 98 N CB -0.609 37.928 38.487 0.084 0.000 1.021 98 N HN 0.227 nan 8.380 nan 0.000 0.422 99 L N 0.902 122.141 121.223 0.027 0.000 2.042 99 L HA -0.162 4.129 4.340 -0.082 0.000 0.210 99 L C 2.398 179.235 176.870 -0.055 0.000 1.076 99 L CA 1.572 56.422 54.840 0.016 0.000 0.749 99 L CB -1.011 41.043 42.059 -0.007 0.000 0.893 99 L HN 0.284 nan 8.230 nan 0.000 0.432 100 C N -0.056 119.068 119.300 -0.294 0.000 2.453 100 C HA -0.205 4.206 4.460 -0.082 0.000 0.277 100 C C 2.954 177.845 174.990 -0.165 0.000 1.262 100 C CA 1.386 60.112 59.018 -0.486 0.000 1.718 100 C CB -0.649 26.438 27.740 -1.089 0.000 2.031 100 C HN 0.705 nan 8.230 nan 0.000 0.480 101 Q N 0.045 119.804 119.800 -0.068 0.000 2.050 101 Q HA -0.193 4.098 4.340 -0.082 0.000 0.202 101 Q C 2.483 178.504 176.000 0.034 0.000 0.980 101 Q CA 1.715 57.528 55.803 0.016 0.000 0.840 101 Q CB -0.224 28.532 28.738 0.031 0.000 0.898 101 Q HN 0.651 nan 8.270 nan 0.000 0.424 102 R N -0.154 120.387 120.500 0.068 0.000 2.096 102 R HA -0.128 4.163 4.340 -0.082 0.000 0.235 102 R C 2.324 178.694 176.300 0.117 0.000 1.127 102 R CA 1.093 57.282 56.100 0.149 0.000 0.968 102 R CB -0.412 30.027 30.300 0.232 0.000 0.861 102 R HN 0.340 nan 8.270 nan 0.000 0.440 103 A N 1.487 124.304 122.820 -0.004 0.000 1.855 103 A HA -0.081 4.190 4.320 -0.082 0.000 0.215 103 A C 2.437 179.840 177.584 -0.302 0.000 1.191 103 A CA 1.606 53.388 52.037 -0.426 0.000 0.613 103 A CB -0.764 18.002 19.000 -0.390 0.000 0.829 103 A HN 0.370 nan 8.150 nan 0.000 0.442 104 A N -1.012 121.715 122.820 -0.155 0.000 1.883 104 A HA -0.138 4.134 4.320 -0.082 0.000 0.217 104 A C 2.317 179.907 177.584 0.009 0.000 1.186 104 A CA 2.504 54.497 52.037 -0.074 0.000 0.624 104 A CB -1.458 17.577 19.000 0.059 0.000 0.822 104 A HN 0.443 nan 8.150 nan 0.000 0.444 105 T N 0.251 114.812 114.554 0.011 0.000 2.684 105 T HA -0.071 4.230 4.350 -0.082 0.000 0.267 105 T C 2.162 176.845 174.700 -0.028 0.000 1.036 105 T CA 1.746 63.854 62.100 0.013 0.000 1.148 105 T CB -0.462 68.421 68.868 0.025 0.000 0.863 105 T HN 0.625 nan 8.240 nan 0.000 0.436 106 A N 0.983 123.763 122.820 -0.066 0.000 2.015 106 A HA 0.262 4.533 4.320 -0.082 0.000 0.219 106 A C 2.420 179.925 177.584 -0.131 0.000 1.163 106 A CA 1.553 53.531 52.037 -0.097 0.000 0.646 106 A CB -0.671 18.236 19.000 -0.154 0.000 0.806 106 A HN 0.506 nan 8.150 nan 0.000 0.448 107 A N -2.131 120.609 122.820 -0.133 0.000 2.169 107 A HA 0.422 4.693 4.320 -0.082 0.000 0.212 107 A C 1.701 179.262 177.584 -0.039 0.000 1.153 107 A CA 1.268 53.251 52.037 -0.092 0.000 0.756 107 A CB -0.530 18.415 19.000 -0.091 0.000 0.813 107 A HN 1.771 nan 8.150 nan 0.000 0.471 108 G N -2.663 106.093 108.800 -0.075 0.000 2.168 108 G HA2 -0.206 3.705 3.960 -0.082 0.000 0.197 108 G HA3 -0.206 3.705 3.960 -0.082 0.000 0.197 108 G C -0.188 174.496 174.900 -0.360 0.000 0.997 108 G CA 0.076 45.037 45.100 -0.230 0.000 0.658 108 G HN 0.427 nan 8.290 nan 0.000 0.513 109 Y N 0.570 120.815 120.300 -0.093 0.000 2.747 109 Y HA 0.401 4.903 4.550 -0.080 0.000 0.362 109 Y C -1.244 174.659 175.900 0.006 0.000 1.026 109 Y CA -1.931 56.138 58.100 -0.051 0.000 1.135 109 Y CB 1.509 39.907 38.460 -0.103 0.000 1.175 109 Y HN 0.090 nan 8.280 nan 0.000 0.643 110 P HA -0.071 nan 4.420 nan 0.000 0.233 110 P C 0.311 177.665 177.300 0.091 0.000 1.167 110 P CA 1.208 64.351 63.100 0.073 0.000 0.770 110 P CB 0.680 32.393 31.700 0.021 0.000 0.837 111 D N -1.109 119.365 120.400 0.123 0.000 2.367 111 D HA 0.023 4.614 4.640 -0.082 0.000 0.207 111 D C 0.435 176.827 176.300 0.154 0.000 1.034 111 D CA -0.218 53.846 54.000 0.107 0.000 0.861 111 D CB -0.266 40.585 40.800 0.085 0.000 0.943 111 D HN 0.107 nan 8.370 nan 0.000 0.515 112 F N 2.925 122.907 119.950 0.054 0.000 2.590 112 F HA -0.037 4.440 4.527 -0.084 0.000 0.389 112 F C 0.247 176.055 175.800 0.013 0.000 1.049 112 F CA 0.234 58.249 58.000 0.026 0.000 1.199 112 F CB 0.383 39.381 39.000 -0.004 0.000 1.058 112 F HN -0.249 nan 8.300 nan 0.000 0.556 113 Q N 8.725 128.214 119.800 -0.519 0.000 2.674 113 Q HA 0.280 4.571 4.340 -0.082 0.000 0.249 113 Q C -2.526 173.105 176.000 -0.616 0.000 1.011 113 Q CA -1.902 53.640 55.803 -0.435 0.000 0.734 113 Q CB 1.202 29.821 28.738 -0.199 0.000 1.201 113 Q HN 0.447 nan 8.270 nan 0.000 0.498 114 P HA 0.083 nan 4.420 nan 0.000 0.271 114 P C -0.270 176.955 177.300 -0.124 0.000 1.218 114 P CA -0.034 62.786 63.100 -0.467 0.000 0.780 114 P CB 0.988 32.571 31.700 -0.195 0.000 0.901 115 D N 0.014 120.367 120.400 -0.078 0.000 2.540 115 D HA 0.448 5.039 4.640 -0.082 0.000 0.229 115 D C -0.195 176.132 176.300 0.046 0.000 1.250 115 D CA -0.520 53.476 54.000 -0.006 0.000 0.817 115 D CB 0.297 41.050 40.800 -0.079 0.000 1.060 115 D HN 0.417 nan 8.370 nan 0.000 0.508 116 A N -0.431 122.411 122.820 0.036 0.000 2.540 116 A HA 0.605 4.876 4.320 -0.082 0.000 0.297 116 A C -1.558 176.031 177.584 0.007 0.000 1.056 116 A CA -0.880 51.177 52.037 0.034 0.000 0.700 116 A CB 1.506 20.547 19.000 0.068 0.000 1.280 116 A HN 0.318 nan 8.150 nan 0.000 0.398 117 C N 3.815 123.054 119.300 -0.101 0.000 2.407 117 C HA 0.669 5.080 4.460 -0.082 0.000 0.328 117 C C -0.856 174.012 174.990 -0.204 0.000 1.137 117 C CA -0.590 58.257 59.018 -0.286 0.000 1.390 117 C CB -0.362 27.104 27.740 -0.458 0.000 1.989 117 C HN 1.099 nan 8.230 nan 0.000 0.432 118 L N 7.860 128.993 121.223 -0.150 0.000 2.281 118 L HA 0.611 4.902 4.340 -0.082 0.000 0.285 118 L C -0.363 176.465 176.870 -0.070 0.000 1.074 118 L CA 0.314 55.088 54.840 -0.111 0.000 0.817 118 L CB 0.476 42.476 42.059 -0.099 0.000 1.168 118 L HN 0.609 nan 8.230 nan 0.000 0.434 119 I N 5.685 126.248 120.570 -0.011 0.000 2.330 119 I HA 0.325 4.446 4.170 -0.082 0.000 0.289 119 I C -0.159 176.129 176.117 0.285 0.000 1.001 119 I CA -0.319 61.067 61.300 0.144 0.000 1.193 119 I CB 0.676 38.783 38.000 0.179 0.000 1.345 119 I HN 0.666 nan 8.210 nan 0.000 0.461 120 N N 6.297 125.160 118.700 0.271 0.000 2.443 120 N HA 0.497 5.188 4.740 -0.082 0.000 0.295 120 N C -0.681 174.925 175.510 0.160 0.000 1.076 120 N CA -0.883 52.272 53.050 0.175 0.000 0.919 120 N CB 1.996 40.529 38.487 0.077 0.000 1.176 120 N HN 0.486 nan 8.380 nan 0.000 0.487 121 R N 2.459 122.876 120.500 -0.139 0.000 2.480 121 R HA 0.308 4.599 4.340 -0.082 0.000 0.306 121 R C -1.686 174.343 176.300 -0.452 0.000 0.958 121 R CA -0.524 55.312 56.100 -0.439 0.000 0.861 121 R CB 0.728 30.451 30.300 -0.961 0.000 1.171 121 R HN 0.536 nan 8.270 nan 0.000 0.445 122 Y N 2.381 122.496 120.300 -0.309 0.000 2.328 122 Y HA 0.490 4.979 4.550 -0.101 0.000 0.333 122 Y C 0.412 176.194 175.900 -0.196 0.000 0.958 122 Y CA -0.488 57.502 58.100 -0.183 0.000 1.167 122 Y CB 2.072 40.467 38.460 -0.108 0.000 1.151 122 Y HN 0.690 nan 8.280 nan 0.000 0.470 123 A N 4.974 127.777 122.820 -0.030 0.000 2.257 123 A HA 0.688 4.959 4.320 -0.082 0.000 0.289 123 A C -2.666 174.932 177.584 0.023 0.000 1.095 123 A CA -2.062 49.954 52.037 -0.034 0.000 0.836 123 A CB 0.144 19.117 19.000 -0.044 0.000 1.111 123 A HN 0.495 nan 8.150 nan 0.000 0.497 124 P HA 0.241 nan 4.420 nan 0.000 0.261 124 P C 0.963 178.286 177.300 0.038 0.000 1.183 124 P CA 2.164 65.284 63.100 0.033 0.000 0.761 124 P CB 0.585 32.304 31.700 0.032 0.000 0.785 125 G N 2.290 111.117 108.800 0.046 0.000 2.258 125 G HA2 -0.228 3.683 3.960 -0.082 0.000 0.233 125 G HA3 -0.228 3.683 3.960 -0.082 0.000 0.233 125 G C 0.528 175.468 174.900 0.067 0.000 1.006 125 G CA -0.016 45.111 45.100 0.046 0.000 0.620 125 G HN 0.837 nan 8.290 nan 0.000 0.511 126 A N 0.702 123.577 122.820 0.091 0.000 2.507 126 A HA 0.555 4.826 4.320 -0.082 0.000 0.235 126 A C 0.639 178.352 177.584 0.214 0.000 1.070 126 A CA 1.592 53.708 52.037 0.131 0.000 0.768 126 A CB 0.150 19.230 19.000 0.134 0.000 1.011 126 A HN 1.574 nan 8.150 nan 0.000 0.502 127 K N -0.392 120.126 120.400 0.197 0.000 2.533 127 K HA 0.768 5.039 4.320 -0.082 0.000 0.284 127 K C -1.972 174.744 176.600 0.194 0.000 1.025 127 K CA -0.914 55.495 56.287 0.202 0.000 0.900 127 K CB 1.257 33.814 32.500 0.095 0.000 1.519 127 K HN 0.661 nan 8.250 nan 0.000 0.432 128 L N 1.646 122.972 121.223 0.172 0.000 2.573 128 L HA 0.263 4.554 4.340 -0.082 0.000 0.260 128 L C -0.828 176.085 176.870 0.071 0.000 0.997 128 L CA 0.051 54.958 54.840 0.112 0.000 0.890 128 L CB 1.692 43.860 42.059 0.183 0.000 1.179 128 L HN 0.863 nan 8.230 nan 0.000 0.439 129 S N 3.749 119.471 115.700 0.036 0.000 2.569 129 S HA 0.340 4.761 4.470 -0.082 0.000 0.274 129 S C 0.557 175.190 174.600 0.055 0.000 1.353 129 S CA -0.621 57.590 58.200 0.019 0.000 1.023 129 S CB 0.355 63.555 63.200 0.001 0.000 0.876 129 S HN 0.623 nan 8.310 nan 0.000 0.540 130 L N 3.804 125.028 121.223 0.002 0.000 2.573 130 L HA 0.121 4.412 4.340 -0.082 0.000 0.290 130 L C 1.011 177.964 176.870 0.139 0.000 1.247 130 L CA 0.576 55.413 54.840 -0.004 0.000 0.876 130 L CB -0.451 41.562 42.059 -0.078 0.000 1.123 130 L HN 0.948 nan 8.230 nan 0.000 0.505 131 H N 1.587 120.643 119.070 -0.023 0.000 2.887 131 H HA 0.463 4.969 4.556 -0.083 0.000 0.290 131 H C -1.683 173.464 175.328 -0.301 0.000 1.429 131 H CA -1.127 54.903 56.048 -0.030 0.000 1.137 131 H CB 1.515 31.165 29.762 -0.187 0.000 1.824 131 H HN 0.541 nan 8.280 nan 0.000 0.520 132 Q N 0.155 119.784 119.800 -0.285 0.000 2.394 132 Q HA 0.311 4.602 4.340 -0.082 0.000 0.273 132 Q C -1.464 174.530 176.000 -0.009 0.000 1.089 132 Q CA -0.851 54.751 55.803 -0.334 0.000 0.812 132 Q CB 2.480 30.927 28.738 -0.485 0.000 1.353 132 Q HN 0.513 nan 8.270 nan 0.000 0.438 133 D N 1.762 122.196 120.400 0.056 0.000 2.493 133 D HA 0.185 4.776 4.640 -0.082 0.000 0.235 133 D C -0.576 175.777 176.300 0.089 0.000 1.117 133 D CA -0.081 53.983 54.000 0.106 0.000 0.930 133 D CB 0.562 41.426 40.800 0.106 0.000 1.010 133 D HN 0.114 nan 8.370 nan 0.000 0.514 134 K N 1.372 121.842 120.400 0.116 0.000 2.934 134 K HA 0.148 4.419 4.320 -0.082 0.000 0.210 134 K C -0.318 176.387 176.600 0.175 0.000 1.122 134 K CA -0.210 56.145 56.287 0.112 0.000 1.033 134 K CB 1.006 33.547 32.500 0.070 0.000 0.779 134 K HN 0.103 nan 8.250 nan 0.000 0.459 135 D N 1.045 121.601 120.400 0.259 0.000 2.398 135 D HA 0.023 4.614 4.640 -0.082 0.000 0.210 135 D C -0.214 176.312 176.300 0.377 0.000 1.094 135 D CA 0.354 54.563 54.000 0.348 0.000 0.839 135 D CB 0.628 41.706 40.800 0.463 0.000 0.963 135 D HN 0.188 nan 8.370 nan 0.000 0.506 136 E N 1.122 121.475 120.200 0.255 0.000 2.277 136 E HA 0.187 4.488 4.350 -0.082 0.000 0.274 136 E C -1.227 175.424 176.600 0.084 0.000 1.022 136 E CA -1.529 54.950 56.400 0.133 0.000 0.853 136 E CB 1.266 31.022 29.700 0.093 0.000 1.086 136 E HN -0.094 nan 8.360 nan 0.000 0.397 137 P HA -0.150 nan 4.420 nan 0.000 0.214 137 P C -0.230 177.093 177.300 0.038 0.000 1.162 137 P CA 1.242 64.365 63.100 0.038 0.000 0.879 137 P CB 0.366 32.075 31.700 0.015 0.000 0.786 138 D N -0.220 120.201 120.400 0.035 0.000 2.441 138 D HA 0.181 4.773 4.640 -0.082 0.000 0.231 138 D C 1.087 177.412 176.300 0.041 0.000 1.073 138 D CA -0.450 53.572 54.000 0.038 0.000 0.850 138 D CB 0.958 41.782 40.800 0.039 0.000 1.062 138 D HN -0.076 nan 8.370 nan 0.000 0.524 139 L N 3.207 124.450 121.223 0.033 0.000 2.622 139 L HA 0.065 4.356 4.340 -0.082 0.000 0.233 139 L C 2.171 179.044 176.870 0.006 0.000 1.156 139 L CA 0.320 55.171 54.840 0.018 0.000 0.866 139 L CB 0.019 42.085 42.059 0.012 0.000 0.980 139 L HN 0.172 nan 8.230 nan 0.000 0.448 140 R N 0.429 120.944 120.500 0.024 0.000 2.240 140 R HA 0.136 4.427 4.340 -0.082 0.000 0.203 140 R C 1.005 177.329 176.300 0.041 0.000 1.011 140 R CA 0.281 56.402 56.100 0.035 0.000 1.007 140 R CB 0.019 30.349 30.300 0.050 0.000 0.911 140 R HN 0.219 nan 8.270 nan 0.000 0.468 141 A N 3.089 125.933 122.820 0.040 0.000 2.401 141 A HA 0.288 4.559 4.320 -0.082 0.000 0.259 141 A C -2.070 175.421 177.584 -0.154 0.000 1.103 141 A CA -1.357 50.704 52.037 0.040 0.000 0.789 141 A CB 0.150 19.260 19.000 0.184 0.000 1.035 141 A HN -0.021 nan 8.150 nan 0.000 0.491 142 P HA 0.522 nan 4.420 nan 0.000 0.282 142 P C -0.758 176.154 177.300 -0.647 0.000 1.287 142 P CA -0.309 62.362 63.100 -0.715 0.000 0.792 142 P CB 0.977 31.892 31.700 -1.309 0.000 1.163 143 I N -0.368 119.956 120.570 -0.410 0.000 2.498 143 I HA 0.261 4.382 4.170 -0.082 0.000 0.290 143 I C -0.476 175.562 176.117 -0.132 0.000 1.032 143 I CA -1.175 60.038 61.300 -0.144 0.000 1.073 143 I CB 2.383 40.403 38.000 0.033 0.000 1.251 143 I HN -0.041 nan 8.210 nan 0.000 0.426 144 V N 4.567 124.474 119.914 -0.012 0.000 2.370 144 V HA 0.337 4.408 4.120 -0.082 0.000 0.283 144 V C 0.091 176.290 176.094 0.175 0.000 1.023 144 V CA -0.404 61.893 62.300 -0.006 0.000 0.857 144 V CB 1.478 33.291 31.823 -0.017 0.000 0.985 144 V HN 0.762 nan 8.190 nan 0.000 0.443 145 S N 4.536 120.272 115.700 0.060 0.000 2.449 145 S HA 0.728 5.149 4.470 -0.082 0.000 0.310 145 S C -0.829 173.792 174.600 0.035 0.000 1.096 145 S CA -0.468 57.791 58.200 0.097 0.000 1.095 145 S CB 1.343 64.635 63.200 0.152 0.000 1.007 145 S HN 0.485 nan 8.310 nan 0.000 0.474 146 V N 4.791 124.748 119.914 0.071 0.000 2.407 146 V HA 0.462 4.533 4.120 -0.082 0.000 0.291 146 V C -0.112 175.998 176.094 0.026 0.000 1.018 146 V CA -0.713 61.608 62.300 0.033 0.000 0.842 146 V CB 1.555 33.407 31.823 0.049 0.000 0.996 146 V HN 0.897 nan 8.190 nan 0.000 0.426 147 S N 6.009 121.711 115.700 0.004 0.000 2.554 147 S HA 0.821 5.242 4.470 -0.082 0.000 0.278 147 S C -0.458 174.141 174.600 -0.001 0.000 1.242 147 S CA -0.470 57.743 58.200 0.020 0.000 1.051 147 S CB 0.985 64.191 63.200 0.010 0.000 0.986 147 S HN 0.526 nan 8.310 nan 0.000 0.502 148 L N 1.725 122.990 121.223 0.070 0.000 2.445 148 L HA 0.734 5.025 4.340 -0.082 0.000 0.262 148 L C 0.618 177.585 176.870 0.161 0.000 0.974 148 L CA -0.524 54.397 54.840 0.134 0.000 0.822 148 L CB 1.878 44.024 42.059 0.145 0.000 1.339 148 L HN 0.932 nan 8.230 nan 0.000 0.409 149 G N 1.660 110.517 108.800 0.096 0.000 2.488 149 G HA2 -0.206 3.705 3.960 -0.082 0.000 0.237 149 G HA3 -0.206 3.705 3.960 -0.082 0.000 0.237 149 G C -0.411 174.395 174.900 -0.158 0.000 1.209 149 G CA -0.575 44.324 45.100 -0.335 0.000 0.929 149 G HN 0.514 nan 8.290 nan 0.000 0.578 150 L N 3.153 124.340 121.223 -0.059 0.000 2.499 150 L HA 0.283 4.574 4.340 -0.082 0.000 0.281 150 L C -1.222 175.659 176.870 0.019 0.000 1.234 150 L CA -1.014 53.836 54.840 0.016 0.000 0.839 150 L CB 0.100 42.162 42.059 0.006 0.000 1.104 150 L HN 0.502 nan 8.230 nan 0.000 0.500 151 P HA 0.291 nan 4.420 nan 0.000 0.278 151 P C -1.227 176.072 177.300 -0.001 0.000 1.238 151 P CA -0.343 62.778 63.100 0.035 0.000 0.794 151 P CB 1.604 33.337 31.700 0.056 0.000 0.955 152 A N 3.061 125.876 122.820 -0.009 0.000 2.515 152 A HA 0.676 4.947 4.320 -0.082 0.000 0.296 152 A C -0.594 177.012 177.584 0.035 0.000 1.094 152 A CA -0.909 51.107 52.037 -0.035 0.000 0.718 152 A CB 1.104 20.012 19.000 -0.154 0.000 1.307 152 A HN 0.449 nan 8.150 nan 0.000 0.408 153 I N 1.730 122.324 120.570 0.039 0.000 2.297 153 I HA 0.244 4.365 4.170 -0.082 0.000 0.291 153 I C -0.766 175.432 176.117 0.135 0.000 1.033 153 I CA -0.078 61.274 61.300 0.087 0.000 1.253 153 I CB 0.611 38.636 38.000 0.043 0.000 1.396 153 I HN 0.628 nan 8.210 nan 0.000 0.476 154 F N 7.494 127.488 119.950 0.074 0.000 2.404 154 F HA 0.346 4.821 4.527 -0.086 0.000 0.345 154 F C 0.098 175.999 175.800 0.169 0.000 1.110 154 F CA -0.246 57.831 58.000 0.129 0.000 1.130 154 F CB 0.779 39.899 39.000 0.200 0.000 1.129 154 F HN 0.463 nan 8.300 nan 0.000 0.500 155 Q N 6.928 126.436 119.800 -0.486 0.000 2.337 155 Q HA 0.553 4.844 4.340 -0.082 0.000 0.270 155 Q C -1.879 173.831 176.000 -0.483 0.000 1.043 155 Q CA -0.828 54.763 55.803 -0.354 0.000 0.794 155 Q CB 2.401 30.992 28.738 -0.244 0.000 1.281 155 Q HN 0.671 nan 8.270 nan 0.000 0.446 156 F N -0.615 119.151 119.950 -0.306 0.000 2.576 156 F HA 0.927 5.403 4.527 -0.084 0.000 0.313 156 F C -0.299 175.430 175.800 -0.118 0.000 1.078 156 F CA -0.695 57.191 58.000 -0.191 0.000 0.921 156 F CB 1.599 40.603 39.000 0.007 0.000 1.232 156 F HN 0.689 nan 8.300 nan 0.000 0.459 157 G N 0.495 109.280 108.800 -0.026 0.000 3.234 157 G HA2 0.580 4.491 3.960 -0.082 0.000 0.159 157 G HA3 0.580 4.491 3.960 -0.082 0.000 0.159 157 G C -0.163 174.528 174.900 -0.349 0.000 1.175 157 G CA -0.372 44.617 45.100 -0.185 0.000 0.900 157 G HN 1.039 nan 8.290 nan 0.000 0.621 158 G N -1.056 107.585 108.800 -0.264 0.000 3.387 158 G HA2 0.393 4.304 3.960 -0.082 0.000 0.195 158 G HA3 0.393 4.304 3.960 -0.082 0.000 0.195 158 G C 0.424 175.349 174.900 0.041 0.000 1.853 158 G CA 0.011 44.898 45.100 -0.355 0.000 0.879 158 G HN 0.342 nan 8.290 nan 0.000 0.651 159 L N 0.027 121.339 121.223 0.148 0.000 2.731 159 L HA 0.420 4.711 4.340 -0.082 0.000 0.240 159 L C 0.607 177.690 176.870 0.354 0.000 1.120 159 L CA 0.449 55.444 54.840 0.259 0.000 0.913 159 L CB 0.343 42.517 42.059 0.192 0.000 1.213 159 L HN 0.132 nan 8.230 nan 0.000 0.515 160 K N -0.723 119.817 120.400 0.234 0.000 2.267 160 K HA 0.434 4.705 4.320 -0.082 0.000 0.246 160 K C 0.537 176.967 176.600 -0.283 0.000 0.954 160 K CA -0.823 55.513 56.287 0.081 0.000 0.824 160 K CB 2.081 34.581 32.500 0.000 0.000 1.167 160 K HN -0.198 nan 8.250 nan 0.000 0.431 161 R N 0.576 120.687 120.500 -0.649 0.000 2.105 161 R HA -0.158 4.133 4.340 -0.082 0.000 0.239 161 R C 0.562 176.608 176.300 -0.424 0.000 1.135 161 R CA 1.325 56.896 56.100 -0.881 0.000 0.967 161 R CB -0.196 29.746 30.300 -0.597 0.000 0.861 161 R HN 0.431 nan 8.270 nan 0.000 0.442 162 N N 1.449 119.994 118.700 -0.257 0.000 3.105 162 N HA 0.055 4.746 4.740 -0.082 0.000 0.256 162 N C -1.776 173.654 175.510 -0.133 0.000 1.174 162 N CA -0.089 52.859 53.050 -0.170 0.000 1.030 162 N CB 0.364 38.777 38.487 -0.123 0.000 1.305 162 N HN -0.031 nan 8.380 nan 0.000 0.509 163 D N 0.683 120.996 120.400 -0.144 0.000 2.552 163 D HA 0.370 4.961 4.640 -0.082 0.000 0.239 163 D C -2.557 173.657 176.300 -0.143 0.000 1.139 163 D CA -1.562 52.364 54.000 -0.122 0.000 0.914 163 D CB 1.460 42.194 40.800 -0.109 0.000 1.461 163 D HN 0.155 nan 8.370 nan 0.000 0.462 164 P HA 0.056 nan 4.420 nan 0.000 0.252 164 P C -0.440 176.731 177.300 -0.215 0.000 1.183 164 P CA 0.361 63.371 63.100 -0.151 0.000 0.973 164 P CB 0.041 31.664 31.700 -0.127 0.000 0.990 165 L N 3.897 124.987 121.223 -0.222 0.000 2.349 165 L HA 0.243 4.534 4.340 -0.082 0.000 0.275 165 L C 1.026 177.681 176.870 -0.359 0.000 1.115 165 L CA -0.079 54.580 54.840 -0.302 0.000 0.820 165 L CB 0.513 42.428 42.059 -0.240 0.000 1.135 165 L HN 0.218 nan 8.230 nan 0.000 0.445 166 K N 3.608 123.641 120.400 -0.613 0.000 2.156 166 K HA 0.623 4.894 4.320 -0.082 0.000 0.250 166 K C -0.803 175.525 176.600 -0.454 0.000 0.955 166 K CA -0.925 55.019 56.287 -0.572 0.000 0.855 166 K CB 2.013 34.037 32.500 -0.794 0.000 1.101 166 K HN 0.486 nan 8.250 nan 0.000 0.434 167 R N 1.508 121.908 120.500 -0.166 0.000 2.589 167 R HA 0.568 4.859 4.340 -0.082 0.000 0.293 167 R C -0.849 175.550 176.300 0.165 0.000 0.963 167 R CA -0.798 55.303 56.100 0.001 0.000 0.905 167 R CB 1.124 31.421 30.300 -0.006 0.000 1.144 167 R HN 0.372 nan 8.270 nan 0.000 0.459 168 L N 3.392 124.791 121.223 0.293 0.000 2.476 168 L HA 0.339 4.630 4.340 -0.082 0.000 0.269 168 L C -1.198 175.823 176.870 0.252 0.000 0.965 168 L CA -0.958 54.072 54.840 0.317 0.000 0.845 168 L CB 2.200 44.551 42.059 0.487 0.000 1.259 168 L HN 0.388 nan 8.230 nan 0.000 0.403 169 L N 4.651 125.966 121.223 0.154 0.000 2.331 169 L HA 0.428 4.719 4.340 -0.082 0.000 0.278 169 L C -0.886 176.042 176.870 0.096 0.000 1.106 169 L CA 0.337 55.246 54.840 0.115 0.000 0.824 169 L CB 0.683 42.788 42.059 0.077 0.000 1.142 169 L HN 0.437 nan 8.230 nan 0.000 0.443 170 L N 5.877 127.152 121.223 0.086 0.000 2.298 170 L HA 0.500 4.791 4.340 -0.082 0.000 0.284 170 L C -0.040 176.857 176.870 0.045 0.000 1.013 170 L CA -0.421 54.448 54.840 0.048 0.000 0.824 170 L CB 1.249 43.330 42.059 0.036 0.000 1.221 170 L HN 0.680 nan 8.230 nan 0.000 0.418 171 E N 1.000 121.230 120.200 0.050 0.000 2.259 171 E HA 0.251 4.552 4.350 -0.082 0.000 0.257 171 E C -0.447 176.218 176.600 0.107 0.000 0.998 171 E CA -0.948 55.504 56.400 0.086 0.000 0.866 171 E CB 1.358 31.115 29.700 0.095 0.000 1.220 171 E HN 0.458 nan 8.360 nan 0.000 0.415 172 H N 0.127 119.236 119.070 0.066 0.000 3.157 172 H HA -0.077 4.437 4.556 -0.070 0.000 0.299 172 H C 0.820 176.231 175.328 0.138 0.000 0.961 172 H CA 1.823 57.913 56.048 0.070 0.000 1.428 172 H CB 0.085 29.915 29.762 0.113 0.000 1.459 172 H HN 0.826 nan 8.280 nan 0.000 0.566 173 G N 4.558 113.141 108.800 -0.363 0.000 2.195 173 G HA2 -0.249 3.662 3.960 -0.082 0.000 0.246 173 G HA3 -0.249 3.662 3.960 -0.082 0.000 0.246 173 G C -0.089 174.791 174.900 -0.033 0.000 0.984 173 G CA 0.208 45.186 45.100 -0.204 0.000 0.633 173 G HN 0.660 nan 8.290 nan 0.000 0.525 174 D N 0.416 120.802 120.400 -0.023 0.000 2.390 174 D HA 0.491 5.083 4.640 -0.082 0.000 0.249 174 D C 0.333 176.608 176.300 -0.042 0.000 1.144 174 D CA 0.293 54.283 54.000 -0.017 0.000 0.880 174 D CB 1.760 42.546 40.800 -0.023 0.000 1.182 174 D HN 0.221 nan 8.370 nan 0.000 0.451 175 V N 2.717 122.589 119.914 -0.071 0.000 2.588 175 V HA 0.418 4.490 4.120 -0.082 0.000 0.304 175 V C -0.170 175.744 176.094 -0.299 0.000 1.042 175 V CA -0.810 61.405 62.300 -0.142 0.000 0.877 175 V CB 2.189 33.943 31.823 -0.115 0.000 0.996 175 V HN 0.239 nan 8.190 nan 0.000 0.425 176 V N 5.001 124.678 119.914 -0.396 0.000 2.483 176 V HA 0.423 4.494 4.120 -0.082 0.000 0.297 176 V C -0.301 175.284 176.094 -0.848 0.000 1.027 176 V CA -0.697 61.160 62.300 -0.738 0.000 0.855 176 V CB 2.006 33.202 31.823 -1.044 0.000 0.995 176 V HN 0.598 nan 8.190 nan 0.000 0.424 177 V N 4.080 123.520 119.914 -0.789 0.000 2.368 177 V HA 0.293 4.364 4.120 -0.082 0.000 0.266 177 V C -0.648 175.001 176.094 -0.743 0.000 1.045 177 V CA -0.440 61.468 62.300 -0.653 0.000 0.899 177 V CB 0.548 32.074 31.823 -0.495 0.000 1.006 177 V HN 0.902 nan 8.190 nan 0.000 0.470 178 W N 4.038 125.100 121.300 -0.398 0.000 2.367 178 W HA 0.657 5.264 4.660 -0.088 0.000 0.329 178 W C 0.784 177.057 176.519 -0.409 0.000 1.066 178 W CA -0.180 56.939 57.345 -0.377 0.000 1.435 178 W CB 1.160 30.401 29.460 -0.365 0.000 1.296 178 W HN 0.724 nan 8.180 nan 0.000 0.401 179 G N 0.837 109.533 108.800 -0.173 0.000 3.042 179 G HA2 0.668 4.579 3.960 -0.082 0.000 0.278 179 G HA3 0.668 4.579 3.960 -0.082 0.000 0.278 179 G C 0.428 175.285 174.900 -0.071 0.000 1.371 179 G CA -0.115 44.883 45.100 -0.170 0.000 1.009 179 G HN 0.865 nan 8.290 nan 0.000 0.523 180 G N -0.415 108.377 108.800 -0.013 0.000 2.596 180 G HA2 -0.334 3.577 3.960 -0.082 0.000 0.295 180 G HA3 -0.334 3.577 3.960 -0.082 0.000 0.295 180 G C 1.053 175.865 174.900 -0.146 0.000 1.240 180 G CA 1.029 46.099 45.100 -0.050 0.000 0.985 180 G HN 0.829 nan 8.290 nan 0.000 0.555 181 E N 0.233 120.310 120.200 -0.206 0.000 2.051 181 E HA -0.126 4.175 4.350 -0.082 0.000 0.192 181 E C 3.002 179.105 176.600 -0.828 0.000 0.991 181 E CA 2.003 58.175 56.400 -0.380 0.000 0.799 181 E CB -0.271 29.259 29.700 -0.284 0.000 0.748 181 E HN 0.718 nan 8.360 nan 0.000 0.449 182 S N 0.839 116.020 115.700 -0.865 0.000 2.428 182 S HA -0.285 4.136 4.470 -0.082 0.000 0.240 182 S C 1.872 176.161 174.600 -0.518 0.000 1.036 182 S CA 1.487 59.141 58.200 -0.910 0.000 1.009 182 S CB -0.431 62.692 63.200 -0.128 0.000 0.803 182 S HN 0.121 nan 8.310 nan 0.000 0.486 183 R N 1.282 121.583 120.500 -0.331 0.000 2.211 183 R HA 0.106 4.397 4.340 -0.082 0.000 0.240 183 R C 1.680 177.861 176.300 -0.197 0.000 1.144 183 R CA 1.431 57.404 56.100 -0.212 0.000 0.992 183 R CB -0.646 29.566 30.300 -0.148 0.000 0.869 183 R HN 0.638 nan 8.270 nan 0.000 0.462 184 L N -0.824 120.259 121.223 -0.234 0.000 2.693 184 L HA 0.284 4.575 4.340 -0.082 0.000 0.235 184 L C 0.066 176.967 176.870 0.051 0.000 1.127 184 L CA -0.561 54.221 54.840 -0.098 0.000 0.914 184 L CB -0.003 42.022 42.059 -0.056 0.000 1.193 184 L HN -0.009 nan 8.230 nan 0.000 0.502 185 F N -0.385 119.531 119.950 -0.058 0.000 2.459 185 F HA 0.096 4.573 4.527 -0.083 0.000 0.346 185 F C 0.603 176.413 175.800 0.016 0.000 1.128 185 F CA -0.905 57.103 58.000 0.013 0.000 1.268 185 F CB 0.437 39.491 39.000 0.089 0.000 1.161 185 F HN -0.135 nan 8.300 nan 0.000 0.583 186 Y N 2.546 122.966 120.300 0.200 0.000 2.397 186 Y HA 0.108 4.608 4.550 -0.083 0.000 0.335 186 Y C 0.677 176.579 175.900 0.002 0.000 1.213 186 Y CA 0.094 58.200 58.100 0.010 0.000 1.391 186 Y CB 0.306 38.728 38.460 -0.064 0.000 1.293 186 Y HN 0.388 nan 8.280 nan 0.000 0.557 187 H N 0.055 119.010 119.070 -0.193 0.000 3.014 187 H HA 0.803 5.308 4.556 -0.084 0.000 0.337 187 H C -0.864 174.230 175.328 -0.390 0.000 1.320 187 H CA -1.091 54.721 56.048 -0.393 0.000 1.128 187 H CB 1.460 30.936 29.762 -0.476 0.000 1.862 187 H HN 0.793 nan 8.280 nan 0.000 0.536 188 G N 0.168 108.730 108.800 -0.396 0.000 2.495 188 G HA2 0.436 4.347 3.960 -0.082 0.000 0.294 188 G HA3 0.436 4.347 3.960 -0.082 0.000 0.294 188 G C -1.917 172.891 174.900 -0.154 0.000 1.397 188 G CA -0.775 44.226 45.100 -0.165 0.000 0.790 188 G HN 0.444 nan 8.290 nan 0.000 0.486 189 I N 1.114 121.691 120.570 0.010 0.000 2.436 189 I HA 0.316 4.437 4.170 -0.082 0.000 0.289 189 I C 0.224 176.350 176.117 0.016 0.000 1.010 189 I CA -0.535 60.778 61.300 0.021 0.000 1.098 189 I CB 1.460 39.474 38.000 0.023 0.000 1.266 189 I HN 0.564 nan 8.210 nan 0.000 0.434 190 Q N 6.105 125.899 119.800 -0.010 0.000 2.417 190 Q HA 0.254 4.545 4.340 -0.082 0.000 0.241 190 Q C -2.199 173.809 176.000 0.012 0.000 1.008 190 Q CA -1.564 54.237 55.803 -0.003 0.000 0.901 190 Q CB 0.056 28.787 28.738 -0.012 0.000 1.259 190 Q HN 0.291 nan 8.270 nan 0.000 0.489 191 P HA -0.140 nan 4.420 nan 0.000 0.257 191 P C -0.787 176.528 177.300 0.026 0.000 1.162 191 P CA 0.209 63.333 63.100 0.039 0.000 0.762 191 P CB 0.170 31.888 31.700 0.029 0.000 0.753 192 L N 5.051 126.296 121.223 0.036 0.000 2.534 192 L HA 0.003 4.294 4.340 -0.082 0.000 0.271 192 L C 0.573 177.456 176.870 0.021 0.000 1.178 192 L CA 0.636 55.482 54.840 0.010 0.000 0.907 192 L CB -0.293 41.781 42.059 0.025 0.000 1.164 192 L HN 0.247 nan 8.230 nan 0.000 0.482 193 K N 4.419 124.828 120.400 0.016 0.000 2.295 193 K HA 0.415 4.686 4.320 -0.082 0.000 0.270 193 K C 0.148 176.768 176.600 0.033 0.000 1.011 193 K CA -0.135 56.167 56.287 0.025 0.000 0.953 193 K CB 0.566 33.081 32.500 0.024 0.000 0.956 193 K HN 0.804 nan 8.250 nan 0.000 0.477 194 A N 1.551 124.393 122.820 0.037 0.000 2.483 194 A HA 0.517 4.789 4.320 -0.082 0.000 0.238 194 A C 0.534 178.156 177.584 0.064 0.000 1.070 194 A CA 0.721 52.787 52.037 0.049 0.000 0.770 194 A CB 0.220 19.247 19.000 0.045 0.000 1.008 194 A HN 0.827 nan 8.150 nan 0.000 0.497 195 G N -0.851 108.003 108.800 0.090 0.000 2.341 195 G HA2 0.514 4.425 3.960 -0.082 0.000 0.299 195 G HA3 0.514 4.425 3.960 -0.082 0.000 0.299 195 G C -1.550 173.476 174.900 0.211 0.000 1.274 195 G CA -0.166 45.009 45.100 0.126 0.000 0.853 195 G HN 1.522 nan 8.290 nan 0.000 0.493 196 F N 0.551 120.529 119.950 0.045 0.000 2.608 196 F HA 0.758 5.321 4.527 0.061 0.000 0.309 196 F C -1.335 174.511 175.800 0.077 0.000 1.103 196 F CA -0.751 57.280 58.000 0.052 0.000 0.954 196 F CB 2.353 41.367 39.000 0.024 0.000 1.267 196 F HN 0.696 nan 8.300 nan 0.000 0.444 197 H N 6.522 124.942 119.070 -1.084 0.000 2.759 197 H HA 0.371 4.871 4.556 -0.094 0.000 0.354 197 H C -2.521 172.118 175.328 -1.149 0.000 1.074 197 H CA -2.037 53.512 56.048 -0.831 0.000 1.226 197 H CB 2.951 32.471 29.762 -0.403 0.000 1.648 197 H HN 0.330 nan 8.280 nan 0.000 0.529 198 P HA -0.116 nan 4.420 nan 0.000 0.217 198 P C 1.357 178.602 177.300 -0.092 0.000 1.148 198 P CA 1.234 64.126 63.100 -0.347 0.000 0.828 198 P CB 0.407 31.983 31.700 -0.207 0.000 0.783 199 L N -2.271 119.010 121.223 0.097 0.000 2.354 199 L HA 0.086 4.377 4.340 -0.082 0.000 0.212 199 L C 1.884 178.796 176.870 0.069 0.000 1.091 199 L CA 1.593 56.485 54.840 0.086 0.000 0.828 199 L CB -0.840 41.267 42.059 0.080 0.000 0.973 199 L HN 0.084 nan 8.230 nan 0.000 0.461 200 T N -4.335 110.248 114.554 0.047 0.000 3.040 200 T HA 0.257 4.558 4.350 -0.082 0.000 0.266 200 T C 1.186 175.903 174.700 0.028 0.000 1.005 200 T CA -0.281 61.874 62.100 0.092 0.000 0.906 200 T CB 0.794 69.722 68.868 0.099 0.000 1.082 200 T HN -0.019 nan 8.240 nan 0.000 0.531 201 I N 2.262 122.775 120.570 -0.094 0.000 4.902 201 I HA -0.273 3.848 4.170 -0.082 0.000 0.038 201 I C 0.461 176.569 176.117 -0.015 0.000 0.635 201 I CA 2.252 63.529 61.300 -0.038 0.000 0.239 201 I CB -1.972 36.120 38.000 0.154 0.000 0.336 201 I HN 0.646 nan 8.210 nan 0.000 0.150 202 D N 2.173 122.618 120.400 0.076 0.000 2.593 202 D HA 0.369 4.960 4.640 -0.082 0.000 0.241 202 D C -0.042 176.251 176.300 -0.012 0.000 1.257 202 D CA -0.116 53.925 54.000 0.067 0.000 0.828 202 D CB -0.137 40.728 40.800 0.109 0.000 1.049 202 D HN 0.383 nan 8.370 nan 0.000 0.490 203 C N 0.231 119.487 119.300 -0.073 0.000 2.719 203 C HA 0.722 5.133 4.460 -0.082 0.000 0.327 203 C C -0.279 174.572 174.990 -0.232 0.000 1.238 203 C CA -0.922 57.974 59.018 -0.204 0.000 1.727 203 C CB 2.020 29.528 27.740 -0.387 0.000 2.256 203 C HN 0.330 nan 8.230 nan 0.000 0.489 204 R N 1.066 121.399 120.500 -0.278 0.000 2.561 204 R HA 0.602 4.893 4.340 -0.082 0.000 0.297 204 R C -2.006 174.166 176.300 -0.214 0.000 0.969 204 R CA -0.253 55.755 56.100 -0.154 0.000 0.879 204 R CB 1.010 31.269 30.300 -0.069 0.000 1.178 204 R HN 0.787 nan 8.270 nan 0.000 0.445 205 Y N 1.672 122.022 120.300 0.083 0.000 2.528 205 Y HA 0.435 4.918 4.550 -0.111 0.000 0.335 205 Y C 0.299 176.278 175.900 0.131 0.000 1.093 205 Y CA -0.713 57.460 58.100 0.122 0.000 1.134 205 Y CB 1.981 40.500 38.460 0.099 0.000 1.253 205 Y HN 0.519 nan 8.280 nan 0.000 0.478 206 N N 2.181 121.077 118.700 0.326 0.000 2.425 206 N HA 0.366 5.057 4.740 -0.082 0.000 0.289 206 N C -2.267 173.328 175.510 0.141 0.000 1.074 206 N CA -0.348 52.827 53.050 0.208 0.000 0.905 206 N CB 1.365 39.993 38.487 0.235 0.000 1.586 206 N HN 0.692 nan 8.380 nan 0.000 0.490 207 L N 2.310 123.559 121.223 0.043 0.000 2.307 207 L HA 0.489 4.780 4.340 -0.082 0.000 0.284 207 L C 0.193 177.024 176.870 -0.066 0.000 1.023 207 L CA -0.699 54.081 54.840 -0.100 0.000 0.810 207 L CB 1.778 43.665 42.059 -0.287 0.000 1.231 207 L HN 0.577 nan 8.230 nan 0.000 0.423 208 T N -0.811 113.666 114.554 -0.128 0.000 2.864 208 T HA 0.545 4.846 4.350 -0.082 0.000 0.310 208 T C -0.555 174.116 174.700 -0.047 0.000 1.040 208 T CA -0.497 61.604 62.100 0.001 0.000 0.977 208 T CB 0.222 69.110 68.868 0.033 0.000 0.976 208 T HN 0.085 nan 8.240 nan 0.000 0.459 209 F N 2.820 122.837 119.950 0.111 0.000 2.410 209 F HA 0.684 5.161 4.527 -0.084 0.000 0.348 209 F C 1.023 176.990 175.800 0.278 0.000 1.106 209 F CA -0.731 57.373 58.000 0.175 0.000 1.163 209 F CB 1.055 40.187 39.000 0.221 0.000 1.129 209 F HN 0.439 nan 8.300 nan 0.000 0.516 210 R N 0.914 121.636 120.500 0.371 0.000 2.836 210 R HA 0.418 4.709 4.340 -0.082 0.000 0.269 210 R C -1.321 175.053 176.300 0.125 0.000 1.010 210 R CA -1.073 55.222 56.100 0.326 0.000 0.930 210 R CB 1.327 31.743 30.300 0.194 0.000 1.218 210 R HN 0.511 nan 8.270 nan 0.000 0.473 211 Q N 0.806 120.674 119.800 0.113 0.000 2.509 211 Q HA 0.350 4.641 4.340 -0.082 0.000 0.230 211 Q C -0.096 175.826 176.000 -0.130 0.000 1.089 211 Q CA -0.263 55.508 55.803 -0.053 0.000 0.901 211 Q CB 1.591 30.340 28.738 0.019 0.000 1.208 211 Q HN 0.824 nan 8.270 nan 0.000 0.529 212 A N 2.244 124.888 122.820 -0.294 0.000 2.044 212 A HA 0.195 4.467 4.320 -0.082 0.000 0.213 212 A C 1.105 178.527 177.584 -0.270 0.000 1.169 212 A CA 0.535 52.251 52.037 -0.535 0.000 0.724 212 A CB 0.107 18.343 19.000 -1.274 0.000 0.840 212 A HN 0.652 nan 8.150 nan 0.000 0.463 213 G N -0.929 107.770 108.800 -0.169 0.000 2.594 213 G HA2 0.553 4.464 3.960 -0.082 0.000 0.243 213 G HA3 0.553 4.464 3.960 -0.082 0.000 0.243 213 G C -0.194 174.670 174.900 -0.061 0.000 1.229 213 G CA 0.747 45.792 45.100 -0.090 0.000 0.843 213 G HN 1.029 nan 8.290 nan 0.000 0.578 214 K N 0.000 120.380 120.400 -0.033 0.000 2.780 214 K HA 0.000 4.271 4.320 -0.082 0.000 0.191 214 K CA 0.000 nan 56.287 nan 0.000 0.838 214 K CB 0.000 nan 32.500 nan 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543