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 3cmi_1_A DATA FIRST_RESID 2 DATA SEQUENCE SEFYKLAPVD KKGQPFPFDQ LKGKVVLIVN VASKCGFTPQ YKELEALYKR DATA SEQUENCE YKDEGFTIIG FPCNQFGXXX XXXXXXXXXX XXXXXGVTFP IMKKIDVNGG DATA SEQUENCE NEDPVYKFLK SQKSGMLGLR GIKWNFEKFL VDKKGKVYER YSSLTKPSSL DATA SEQUENCE SETIEELLKE V 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.589 174.600 -0.019 0.000 1.055 2 S CA 0.000 58.232 58.200 0.053 0.000 1.107 2 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 3 E N -0.006 120.151 120.200 -0.073 0.000 2.204 3 E HA -0.092 4.260 4.350 0.003 0.000 0.195 3 E C 1.321 177.577 176.600 -0.573 0.000 0.990 3 E CA 1.084 57.339 56.400 -0.243 0.000 0.821 3 E CB -0.166 29.440 29.700 -0.156 0.000 0.750 3 E HN 0.612 nan 8.360 nan 0.000 0.477 4 F N 0.243 119.682 119.950 -0.852 0.000 2.126 4 F HA -0.254 4.277 4.527 0.008 0.000 0.299 4 F C 1.388 177.015 175.800 -0.288 0.000 1.096 4 F CA 1.471 58.997 58.000 -0.790 0.000 1.255 4 F CB -0.218 38.474 39.000 -0.512 0.000 0.997 4 F HN 0.091 nan 8.300 nan 0.000 0.479 5 Y N 0.197 120.464 120.300 -0.055 0.000 2.561 5 Y HA 0.036 4.586 4.550 -0.001 0.000 0.291 5 Y C 2.054 177.876 175.900 -0.130 0.000 1.141 5 Y CA 0.495 58.559 58.100 -0.059 0.000 1.303 5 Y CB -0.863 37.627 38.460 0.050 0.000 1.015 5 Y HN 0.065 nan 8.280 nan 0.000 0.547 6 K N -0.560 119.796 120.400 -0.074 0.000 2.296 6 K HA -0.003 4.319 4.320 0.003 0.000 0.200 6 K C 0.031 176.505 176.600 -0.209 0.000 1.048 6 K CA 0.072 56.290 56.287 -0.116 0.000 0.966 6 K CB 0.020 32.447 32.500 -0.122 0.000 0.754 6 K HN 0.006 nan 8.250 nan 0.000 0.466 7 L N 0.873 121.876 121.223 -0.366 0.000 2.453 7 L HA 0.054 4.396 4.340 0.003 0.000 0.272 7 L C 0.121 176.684 176.870 -0.513 0.000 1.182 7 L CA 0.346 54.859 54.840 -0.545 0.000 0.858 7 L CB 0.648 42.133 42.059 -0.957 0.000 1.120 7 L HN 0.033 nan 8.230 nan 0.000 0.474 8 A N 5.757 128.355 122.820 -0.371 0.000 3.127 8 A HA 0.581 4.904 4.320 0.003 0.000 0.319 8 A C -2.382 175.136 177.584 -0.110 0.000 1.104 8 A CA -0.908 51.007 52.037 -0.203 0.000 0.802 8 A CB -0.054 18.884 19.000 -0.103 0.000 1.193 8 A HN 0.523 nan 8.150 nan 0.000 0.479 9 P HA 0.291 nan 4.420 nan 0.000 0.272 9 P C 0.054 177.426 177.300 0.120 0.000 1.230 9 P CA -0.008 63.136 63.100 0.073 0.000 0.788 9 P CB 1.022 32.885 31.700 0.272 0.000 0.949 10 V N 2.836 122.808 119.914 0.097 0.000 2.555 10 V HA 0.047 4.169 4.120 0.003 0.000 0.286 10 V C 1.072 177.194 176.094 0.047 0.000 1.044 10 V CA -0.010 62.333 62.300 0.072 0.000 1.026 10 V CB 0.203 32.053 31.823 0.045 0.000 0.981 10 V HN 0.721 nan 8.190 nan 0.000 0.480 11 D N 4.081 124.507 120.400 0.044 0.000 2.447 11 D HA 0.091 4.733 4.640 0.003 0.000 0.265 11 D C 1.081 177.350 176.300 -0.051 0.000 1.250 11 D CA -0.593 53.382 54.000 -0.040 0.000 1.046 11 D CB 0.645 41.443 40.800 -0.002 0.000 1.095 11 D HN 0.354 nan 8.370 nan 0.000 0.555 12 K N -0.787 119.560 120.400 -0.089 0.000 2.103 12 K HA -0.117 4.205 4.320 0.003 0.000 0.207 12 K C 1.271 177.848 176.600 -0.039 0.000 1.048 12 K CA 0.950 57.194 56.287 -0.072 0.000 0.930 12 K CB 0.098 32.541 32.500 -0.096 0.000 0.716 12 K HN 0.219 nan 8.250 nan 0.000 0.444 13 K N -0.575 119.811 120.400 -0.023 0.000 2.487 13 K HA 0.038 4.360 4.320 0.003 0.000 0.192 13 K C 0.781 177.382 176.600 0.001 0.000 1.027 13 K CA 0.819 57.101 56.287 -0.008 0.000 1.054 13 K CB 0.604 33.105 32.500 0.002 0.000 0.824 13 K HN 0.445 nan 8.250 nan 0.000 0.510 14 G N 1.737 110.538 108.800 0.003 0.000 2.147 14 G HA2 -0.209 3.753 3.960 0.003 0.000 0.244 14 G HA3 -0.209 3.753 3.960 0.003 0.000 0.244 14 G C -0.169 174.744 174.900 0.021 0.000 1.005 14 G CA -0.009 45.097 45.100 0.009 0.000 0.713 14 G HN 0.222 nan 8.290 nan 0.000 0.515 15 Q N -0.384 119.438 119.800 0.036 0.000 2.306 15 Q HA 0.493 4.835 4.340 0.003 0.000 0.265 15 Q C -2.547 173.501 176.000 0.081 0.000 1.022 15 Q CA -2.204 53.629 55.803 0.050 0.000 0.853 15 Q CB 1.697 30.466 28.738 0.052 0.000 1.327 15 Q HN 0.129 nan 8.270 nan 0.000 0.449 16 P HA -0.006 nan 4.420 nan 0.000 0.262 16 P C -0.860 176.526 177.300 0.144 0.000 1.182 16 P CA 0.376 63.522 63.100 0.077 0.000 0.761 16 P CB 0.066 31.782 31.700 0.027 0.000 0.795 17 F N 6.451 126.414 119.950 0.021 0.000 2.363 17 F HA 0.386 4.914 4.527 0.002 0.000 0.366 17 F C -2.322 173.544 175.800 0.111 0.000 1.083 17 F CA -2.999 55.042 58.000 0.069 0.000 1.176 17 F CB 1.092 40.147 39.000 0.091 0.000 1.432 17 F HN 0.157 nan 8.300 nan 0.000 0.482 18 P HA 0.044 nan 4.420 nan 0.000 0.276 18 P C 0.370 177.651 177.300 -0.032 0.000 1.235 18 P CA -0.014 63.028 63.100 -0.098 0.000 0.772 18 P CB 0.650 32.283 31.700 -0.112 0.000 0.871 19 F N 2.166 121.998 119.950 -0.196 0.000 2.699 19 F HA -0.087 4.443 4.527 0.005 0.000 0.298 19 F C 1.897 177.677 175.800 -0.033 0.000 1.154 19 F CA 0.609 58.504 58.000 -0.174 0.000 1.457 19 F CB -0.918 37.825 39.000 -0.429 0.000 1.106 19 F HN 0.339 nan 8.300 nan 0.000 0.585 20 D N 0.329 120.777 120.400 0.081 0.000 2.264 20 D HA -0.242 4.400 4.640 0.003 0.000 0.208 20 D C 1.677 177.887 176.300 -0.151 0.000 0.966 20 D CA 0.983 54.947 54.000 -0.059 0.000 0.864 20 D CB -0.886 39.870 40.800 -0.074 0.000 0.933 20 D HN 0.528 nan 8.370 nan 0.000 0.499 21 Q N -0.310 119.411 119.800 -0.132 0.000 2.437 21 Q HA -0.071 4.271 4.340 0.003 0.000 0.210 21 Q C 1.202 177.149 176.000 -0.087 0.000 0.972 21 Q CA 0.447 56.165 55.803 -0.142 0.000 0.903 21 Q CB -0.149 28.460 28.738 -0.215 0.000 0.967 21 Q HN 0.159 nan 8.270 nan 0.000 0.486 22 L N 1.076 122.281 121.223 -0.030 0.000 2.592 22 L HA 0.202 4.544 4.340 0.003 0.000 0.227 22 L C 0.121 177.073 176.870 0.138 0.000 1.127 22 L CA 0.620 55.513 54.840 0.088 0.000 0.884 22 L CB -0.113 42.045 42.059 0.165 0.000 1.065 22 L HN 0.049 nan 8.230 nan 0.000 0.457 23 K N 0.013 120.335 120.400 -0.130 0.000 2.447 23 K HA 0.310 4.632 4.320 0.003 0.000 0.281 23 K C 1.235 177.808 176.600 -0.045 0.000 1.031 23 K CA 0.744 56.859 56.287 -0.286 0.000 1.019 23 K CB 0.010 32.179 32.500 -0.551 0.000 0.918 23 K HN 0.259 nan 8.250 nan 0.000 0.476 24 G N 2.189 111.022 108.800 0.055 0.000 2.159 24 G HA2 -0.269 3.693 3.960 0.003 0.000 0.256 24 G HA3 -0.269 3.693 3.960 0.003 0.000 0.256 24 G C -0.329 174.617 174.900 0.076 0.000 0.977 24 G CA 0.135 45.270 45.100 0.058 0.000 0.652 24 G HN 0.452 nan 8.290 nan 0.000 0.531 25 K N -0.039 120.425 120.400 0.106 0.000 2.207 25 K HA 0.684 5.006 4.320 0.003 0.000 0.255 25 K C 0.327 176.990 176.600 0.105 0.000 0.941 25 K CA -0.656 55.693 56.287 0.102 0.000 0.825 25 K CB 2.292 34.844 32.500 0.087 0.000 1.119 25 K HN 0.102 nan 8.250 nan 0.000 0.430 26 V N 3.287 123.272 119.914 0.119 0.000 2.555 26 V HA 0.239 4.361 4.120 0.003 0.000 0.286 26 V C -0.338 175.792 176.094 0.059 0.000 1.044 26 V CA -0.526 61.854 62.300 0.134 0.000 1.026 26 V CB 1.024 32.979 31.823 0.219 0.000 0.981 26 V HN 0.403 nan 8.190 nan 0.000 0.480 27 V N 6.067 125.985 119.914 0.006 0.000 2.588 27 V HA 0.418 4.540 4.120 0.003 0.000 0.304 27 V C -0.324 175.763 176.094 -0.011 0.000 1.042 27 V CA -0.626 61.614 62.300 -0.100 0.000 0.877 27 V CB 2.010 33.833 31.823 -0.001 0.000 0.996 27 V HN 0.646 nan 8.190 nan 0.000 0.425 28 L N 6.181 127.344 121.223 -0.099 0.000 2.265 28 L HA 0.597 4.940 4.340 0.003 0.000 0.289 28 L C -0.773 176.149 176.870 0.088 0.000 1.033 28 L CA -0.252 54.638 54.840 0.083 0.000 0.814 28 L CB 1.185 43.340 42.059 0.160 0.000 1.203 28 L HN 0.605 nan 8.230 nan 0.000 0.423 29 I N 5.716 126.424 120.570 0.230 0.000 2.321 29 I HA 0.305 4.477 4.170 0.003 0.000 0.291 29 I C -0.329 176.028 176.117 0.400 0.000 0.998 29 I CA -0.452 61.041 61.300 0.320 0.000 1.227 29 I CB 1.989 40.187 38.000 0.329 0.000 1.368 29 I HN 0.277 nan 8.210 nan 0.000 0.466 30 V N 7.096 127.249 119.914 0.399 0.000 2.531 30 V HA 0.384 4.506 4.120 0.003 0.000 0.301 30 V C -0.607 175.751 176.094 0.439 0.000 1.034 30 V CA -0.598 61.932 62.300 0.384 0.000 0.865 30 V CB 2.191 34.179 31.823 0.274 0.000 0.995 30 V HN 0.906 nan 8.190 nan 0.000 0.424 31 N N 5.619 124.549 118.700 0.383 0.000 2.488 31 N HA 0.527 5.269 4.740 0.003 0.000 0.274 31 N C -0.909 174.530 175.510 -0.118 0.000 1.111 31 N CA -0.521 52.649 53.050 0.200 0.000 0.974 31 N CB 1.838 40.373 38.487 0.081 0.000 1.089 31 N HN 0.403 nan 8.380 nan 0.000 0.465 32 V N 0.955 120.790 119.914 -0.133 0.000 2.769 32 V HA 0.685 4.807 4.120 0.003 0.000 0.312 32 V C 0.119 175.968 176.094 -0.409 0.000 1.058 32 V CA -1.075 61.011 62.300 -0.357 0.000 0.952 32 V CB 1.620 33.535 31.823 0.153 0.000 1.019 32 V HN 0.974 nan 8.190 nan 0.000 0.445 33 A N 2.365 124.829 122.820 -0.592 0.000 2.454 33 A HA 0.354 4.676 4.320 0.003 0.000 0.260 33 A C 1.378 178.952 177.584 -0.017 0.000 1.106 33 A CA 0.669 52.483 52.037 -0.372 0.000 0.780 33 A CB 0.626 19.283 19.000 -0.572 0.000 1.044 33 A HN 0.940 nan 8.150 nan 0.000 0.498 34 S N 1.947 117.620 115.700 -0.044 0.000 2.406 34 S HA -0.037 4.435 4.470 0.003 0.000 0.228 34 S C 1.045 175.680 174.600 0.059 0.000 1.020 34 S CA 1.117 59.319 58.200 0.004 0.000 0.965 34 S CB -0.298 62.883 63.200 -0.032 0.000 0.798 34 S HN 0.725 nan 8.310 nan 0.000 0.488 35 K N 0.497 120.962 120.400 0.108 0.000 2.098 35 K HA 0.346 4.668 4.320 0.003 0.000 0.257 35 K C -0.085 176.692 176.600 0.295 0.000 0.999 35 K CA -0.755 55.636 56.287 0.172 0.000 0.924 35 K CB 0.837 33.449 32.500 0.188 0.000 1.028 35 K HN 0.201 nan 8.250 nan 0.000 0.466 36 C N -0.231 119.197 119.300 0.214 0.000 2.470 36 C HA 0.491 4.953 4.460 0.003 0.000 0.350 36 C C 1.423 176.525 174.990 0.187 0.000 1.341 36 C CA 0.483 59.626 59.018 0.208 0.000 2.440 36 C CB 0.069 27.865 27.740 0.093 0.000 2.295 36 C HN 1.074 nan 8.230 nan 0.000 0.645 37 G N -0.452 108.417 108.800 0.115 0.000 2.135 37 G HA2 -0.187 3.775 3.960 0.003 0.000 0.183 37 G HA3 -0.187 3.775 3.960 0.003 0.000 0.183 37 G C -0.254 174.452 174.900 -0.324 0.000 1.004 37 G CA -0.195 44.831 45.100 -0.123 0.000 0.677 37 G HN 0.589 nan 8.290 nan 0.000 0.512 38 F N 1.076 121.222 119.950 0.325 0.000 2.835 38 F HA 0.269 4.798 4.527 0.004 0.000 0.342 38 F C 1.977 177.965 175.800 0.315 0.000 1.202 38 F CA 0.408 58.604 58.000 0.327 0.000 1.240 38 F CB 0.314 39.607 39.000 0.488 0.000 1.005 38 F HN 0.058 nan 8.300 nan 0.000 0.507 39 T N 0.160 114.939 114.554 0.374 0.000 2.665 39 T HA -0.183 4.169 4.350 0.003 0.000 0.268 39 T C -0.523 174.308 174.700 0.219 0.000 1.035 39 T CA 1.598 63.892 62.100 0.323 0.000 1.151 39 T CB -1.076 67.891 68.868 0.166 0.000 0.862 39 T HN 0.140 nan 8.240 nan 0.000 0.438 40 P HA -0.073 nan 4.420 nan 0.000 0.218 40 P C 1.523 178.805 177.300 -0.030 0.000 1.148 40 P CA 1.119 64.244 63.100 0.042 0.000 0.822 40 P CB -0.081 31.629 31.700 0.017 0.000 0.784 41 Q N -1.753 117.947 119.800 -0.167 0.000 2.079 41 Q HA -0.135 4.207 4.340 0.003 0.000 0.200 41 Q C 2.037 177.837 176.000 -0.334 0.000 0.974 41 Q CA 1.639 57.146 55.803 -0.494 0.000 0.840 41 Q CB -1.203 26.731 28.738 -1.341 0.000 0.898 41 Q HN 0.415 nan 8.270 nan 0.000 0.430 42 Y N 0.495 120.804 120.300 0.016 0.000 2.293 42 Y HA -0.104 4.448 4.550 0.003 0.000 0.291 42 Y C 2.012 178.005 175.900 0.155 0.000 1.137 42 Y CA 0.850 59.047 58.100 0.161 0.000 1.202 42 Y CB 0.005 38.572 38.460 0.178 0.000 0.990 42 Y HN 0.005 nan 8.280 nan 0.000 0.537 43 K N 0.355 120.896 120.400 0.235 0.000 2.057 43 K HA -0.191 4.131 4.320 0.003 0.000 0.207 43 K C 1.877 178.561 176.600 0.140 0.000 1.049 43 K CA 1.615 58.003 56.287 0.168 0.000 0.931 43 K CB -0.167 32.401 32.500 0.114 0.000 0.714 43 K HN 0.439 nan 8.250 nan 0.000 0.440 44 E N 0.788 121.041 120.200 0.088 0.000 2.077 44 E HA -0.157 4.195 4.350 0.003 0.000 0.193 44 E C 2.144 178.809 176.600 0.109 0.000 0.989 44 E CA 0.844 57.282 56.400 0.063 0.000 0.800 44 E CB -0.048 29.653 29.700 0.002 0.000 0.746 44 E HN 0.236 nan 8.360 nan 0.000 0.452 45 L N 0.699 122.010 121.223 0.147 0.000 2.017 45 L HA -0.201 4.141 4.340 0.003 0.000 0.208 45 L C 2.614 179.681 176.870 0.329 0.000 1.073 45 L CA 1.131 56.084 54.840 0.189 0.000 0.745 45 L CB -0.286 41.906 42.059 0.222 0.000 0.894 45 L HN 0.071 nan 8.230 nan 0.000 0.432 46 E N 0.505 120.979 120.200 0.457 0.000 2.118 46 E HA -0.219 4.133 4.350 0.003 0.000 0.195 46 E C 2.092 178.899 176.600 0.345 0.000 0.992 46 E CA 1.533 58.227 56.400 0.490 0.000 0.804 46 E CB -0.112 29.800 29.700 0.353 0.000 0.741 46 E HN 0.382 nan 8.360 nan 0.000 0.458 47 A N 0.251 123.202 122.820 0.219 0.000 1.902 47 A HA -0.134 4.188 4.320 0.003 0.000 0.217 47 A C 2.205 179.853 177.584 0.108 0.000 1.181 47 A CA 1.460 53.572 52.037 0.125 0.000 0.623 47 A CB -0.807 18.237 19.000 0.073 0.000 0.818 47 A HN 0.373 nan 8.150 nan 0.000 0.443 48 L N -1.743 119.577 121.223 0.162 0.000 2.017 48 L HA -0.164 4.178 4.340 0.003 0.000 0.208 48 L C 2.346 179.407 176.870 0.319 0.000 1.073 48 L CA 2.305 57.258 54.840 0.190 0.000 0.745 48 L CB -0.798 41.387 42.059 0.211 0.000 0.894 48 L HN 0.545 nan 8.230 nan 0.000 0.432 49 Y N 0.405 120.884 120.300 0.299 0.000 2.114 49 Y HA -0.265 4.286 4.550 0.003 0.000 0.284 49 Y C 2.457 178.515 175.900 0.263 0.000 1.143 49 Y CA 1.990 60.318 58.100 0.381 0.000 1.135 49 Y CB -0.266 38.414 38.460 0.367 0.000 0.980 49 Y HN 0.142 nan 8.280 nan 0.000 0.499 50 K N -0.137 120.336 120.400 0.121 0.000 2.063 50 K HA -0.270 4.052 4.320 0.003 0.000 0.208 50 K C 2.329 178.857 176.600 -0.120 0.000 1.048 50 K CA 1.866 58.127 56.287 -0.044 0.000 0.928 50 K CB -0.295 32.227 32.500 0.037 0.000 0.713 50 K HN 0.289 nan 8.250 nan 0.000 0.442 51 R N -0.040 120.364 120.500 -0.161 0.000 2.081 51 R HA -0.159 4.183 4.340 0.003 0.000 0.235 51 R C 1.294 177.327 176.300 -0.445 0.000 1.131 51 R CA 1.649 57.510 56.100 -0.399 0.000 0.960 51 R CB -0.034 29.863 30.300 -0.672 0.000 0.856 51 R HN 0.204 nan 8.270 nan 0.000 0.436 52 Y N 0.303 120.557 120.300 -0.075 0.000 2.430 52 Y HA 0.171 4.725 4.550 0.007 0.000 0.248 52 Y C 1.622 177.558 175.900 0.060 0.000 1.108 52 Y CA 0.095 58.147 58.100 -0.079 0.000 1.264 52 Y CB 0.297 38.550 38.460 -0.344 0.000 1.172 52 Y HN 0.107 nan 8.280 nan 0.000 0.520 53 K N -0.111 120.368 120.400 0.133 0.000 2.089 53 K HA -0.211 4.111 4.320 0.003 0.000 0.210 53 K C 0.551 177.192 176.600 0.068 0.000 1.048 53 K CA 2.234 58.543 56.287 0.035 0.000 0.926 53 K CB -0.293 31.920 32.500 -0.479 0.000 0.714 53 K HN 0.112 nan 8.250 nan 0.000 0.448 54 D N 0.859 121.277 120.400 0.030 0.000 2.349 54 D HA -0.030 4.612 4.640 0.003 0.000 0.224 54 D C 0.980 177.319 176.300 0.066 0.000 1.029 54 D CA 0.458 54.480 54.000 0.036 0.000 0.879 54 D CB 0.282 41.085 40.800 0.005 0.000 0.906 54 D HN 0.344 nan 8.370 nan 0.000 0.528 55 E N 0.032 120.299 120.200 0.111 0.000 2.489 55 E HA 0.141 4.493 4.350 0.003 0.000 0.193 55 E C 1.057 177.727 176.600 0.117 0.000 1.057 55 E CA 0.058 56.525 56.400 0.112 0.000 0.866 55 E CB 0.529 30.315 29.700 0.144 0.000 0.916 55 E HN 0.222 nan 8.360 nan 0.000 0.500 56 G N 1.820 110.706 108.800 0.142 0.000 2.600 56 G HA2 -0.230 3.732 3.960 0.003 0.000 0.251 56 G HA3 -0.230 3.732 3.960 0.003 0.000 0.251 56 G C -0.648 174.383 174.900 0.217 0.000 1.142 56 G CA -0.043 45.141 45.100 0.139 0.000 0.994 56 G HN 0.194 nan 8.290 nan 0.000 0.511 57 F N 0.618 120.616 119.950 0.080 0.000 2.578 57 F HA 0.838 5.366 4.527 0.001 0.000 0.311 57 F C -0.277 175.635 175.800 0.187 0.000 1.094 57 F CA -0.013 58.047 58.000 0.100 0.000 0.923 57 F CB 2.478 41.533 39.000 0.092 0.000 1.230 57 F HN 0.292 nan 8.300 nan 0.000 0.450 58 T N 5.518 119.618 114.554 -0.757 0.000 2.816 58 T HA 0.696 5.048 4.350 0.003 0.000 0.299 58 T C -1.596 172.621 174.700 -0.805 0.000 1.230 58 T CA -0.556 61.282 62.100 -0.437 0.000 1.007 58 T CB 1.291 70.140 68.868 -0.032 0.000 1.289 58 T HN 0.511 nan 8.240 nan 0.000 0.508 59 I N 3.199 123.468 120.570 -0.502 0.000 2.436 59 I HA 0.468 4.640 4.170 0.003 0.000 0.289 59 I C -0.719 175.219 176.117 -0.299 0.000 1.010 59 I CA -1.027 59.949 61.300 -0.539 0.000 1.098 59 I CB 1.849 39.242 38.000 -1.011 0.000 1.266 59 I HN 0.435 nan 8.210 nan 0.000 0.434 60 I N 5.147 125.636 120.570 -0.135 0.000 2.328 60 I HA 0.367 4.539 4.170 0.003 0.000 0.287 60 I C 0.683 176.826 176.117 0.044 0.000 1.012 60 I CA -0.313 60.942 61.300 -0.075 0.000 1.195 60 I CB 0.951 38.934 38.000 -0.028 0.000 1.350 60 I HN 0.605 nan 8.210 nan 0.000 0.464 61 G N 6.109 114.945 108.800 0.060 0.000 2.322 61 G HA2 0.557 4.519 3.960 0.003 0.000 0.309 61 G HA3 0.557 4.519 3.960 0.003 0.000 0.309 61 G C -1.109 173.772 174.900 -0.032 0.000 1.121 61 G CA -0.249 44.970 45.100 0.198 0.000 0.886 61 G HN 0.334 nan 8.290 nan 0.000 0.447 62 F N 3.370 123.424 119.950 0.173 0.000 2.332 62 F HA 0.334 4.862 4.527 0.002 0.000 0.368 62 F C -1.893 173.920 175.800 0.022 0.000 1.110 62 F CA -2.154 55.912 58.000 0.110 0.000 1.087 62 F CB 2.312 41.422 39.000 0.183 0.000 1.235 62 F HN 0.238 nan 8.300 nan 0.000 0.470 63 P HA 0.021 nan 4.420 nan 0.000 0.266 63 P C -0.716 176.589 177.300 0.008 0.000 1.195 63 P CA -0.006 63.118 63.100 0.039 0.000 0.768 63 P CB 0.692 32.399 31.700 0.012 0.000 0.838 64 C N 3.504 122.767 119.300 -0.060 0.000 3.006 64 C HA 0.323 4.785 4.460 0.003 0.000 0.359 64 C C 0.617 175.514 174.990 -0.156 0.000 1.103 64 C CA -0.402 58.546 59.018 -0.117 0.000 1.286 64 C CB 0.747 28.407 27.740 -0.133 0.000 1.694 64 C HN 0.686 nan 8.230 nan 0.000 0.511 65 N N 1.606 120.193 118.700 -0.189 0.000 2.238 65 N HA 0.099 4.841 4.740 0.003 0.000 0.222 65 N C 0.835 176.170 175.510 -0.292 0.000 1.133 65 N CA -0.001 52.938 53.050 -0.186 0.000 0.854 65 N CB 0.317 38.734 38.487 -0.117 0.000 1.041 65 N HN 0.769 nan 8.380 nan 0.000 0.510 66 Q N -0.422 119.061 119.800 -0.529 0.000 2.444 66 Q HA 0.049 4.391 4.340 0.003 0.000 0.206 66 Q C -0.672 174.754 176.000 -0.957 0.000 0.948 66 Q CA 0.652 55.985 55.803 -0.783 0.000 0.946 66 Q CB 0.263 28.400 28.738 -1.001 0.000 1.027 66 Q HN 0.283 nan 8.270 nan 0.000 0.513 67 F N -0.226 119.561 119.950 -0.271 0.000 2.523 67 F HA 0.446 4.976 4.527 0.004 0.000 0.322 67 F C 0.615 176.241 175.800 -0.290 0.000 1.361 67 F CA -0.890 56.883 58.000 -0.380 0.000 1.151 67 F CB 0.732 39.217 39.000 -0.858 0.000 1.391 67 F HN -0.184 nan 8.300 nan 0.000 0.566 88 V N -1.824 117.957 119.914 -0.220 0.000 3.093 88 V HA 0.917 5.039 4.120 0.003 0.000 0.320 88 V C 0.922 176.819 176.094 -0.330 0.000 1.093 88 V CA 0.243 62.356 62.300 -0.311 0.000 1.016 88 V CB 1.505 32.882 31.823 -0.743 0.000 1.096 88 V HN 0.425 nan 8.190 nan 0.000 0.452 89 T N -1.855 112.545 114.554 -0.256 0.000 3.040 89 T HA 0.362 4.714 4.350 0.003 0.000 0.266 89 T C 0.223 174.817 174.700 -0.176 0.000 1.005 89 T CA 0.044 62.094 62.100 -0.084 0.000 0.906 89 T CB -0.558 68.419 68.868 0.182 0.000 1.082 89 T HN 0.856 nan 8.240 nan 0.000 0.531 90 F N 0.932 120.611 119.950 -0.452 0.000 2.380 90 F HA 0.795 5.326 4.527 0.006 0.000 0.321 90 F C -2.951 172.616 175.800 -0.388 0.000 1.103 90 F CA -3.784 53.727 58.000 -0.815 0.000 1.067 90 F CB -0.802 37.442 39.000 -1.259 0.000 1.265 90 F HN -0.283 nan 8.300 nan 0.000 0.517 91 P HA 0.078 nan 4.420 nan 0.000 0.262 91 P C -0.608 176.553 177.300 -0.231 0.000 1.199 91 P CA 0.272 63.233 63.100 -0.232 0.000 0.763 91 P CB 0.269 31.722 31.700 -0.412 0.000 0.790 92 I N 4.546 124.947 120.570 -0.281 0.000 2.412 92 I HA 0.357 4.529 4.170 0.003 0.000 0.296 92 I C 0.545 176.476 176.117 -0.309 0.000 0.987 92 I CA -0.627 60.523 61.300 -0.251 0.000 1.180 92 I CB 1.275 39.153 38.000 -0.205 0.000 1.340 92 I HN 0.246 nan 8.210 nan 0.000 0.455 93 M N 3.852 123.234 119.600 -0.363 0.000 2.649 93 M HA 0.375 4.858 4.480 0.003 0.000 0.294 93 M C 0.227 176.435 176.300 -0.153 0.000 1.206 93 M CA -0.934 54.162 55.300 -0.340 0.000 0.928 93 M CB 0.817 33.049 32.600 -0.614 0.000 1.571 93 M HN 0.391 nan 8.290 nan 0.000 0.501 94 K N 1.521 121.877 120.400 -0.073 0.000 2.414 94 K HA 0.004 4.327 4.320 0.003 0.000 0.272 94 K C 0.003 176.620 176.600 0.028 0.000 0.993 94 K CA 0.070 56.349 56.287 -0.014 0.000 0.964 94 K CB 0.588 33.093 32.500 0.009 0.000 0.925 94 K HN 0.490 nan 8.250 nan 0.000 0.487 95 K N 4.382 124.790 120.400 0.013 0.000 2.489 95 K HA 0.013 4.335 4.320 0.003 0.000 0.278 95 K C -0.119 176.497 176.600 0.028 0.000 1.000 95 K CA 0.128 56.425 56.287 0.017 0.000 1.012 95 K CB 0.115 32.606 32.500 -0.014 0.000 0.903 95 K HN 0.541 nan 8.250 nan 0.000 0.485 96 I N -0.500 120.086 120.570 0.026 0.000 3.145 96 I HA 0.427 4.599 4.170 0.003 0.000 0.313 96 I C -1.124 174.933 176.117 -0.100 0.000 1.122 96 I CA -1.234 60.059 61.300 -0.011 0.000 0.987 96 I CB 1.946 39.965 38.000 0.030 0.000 1.236 96 I HN 0.311 nan 8.210 nan 0.000 0.453 97 D N 2.152 122.479 120.400 -0.122 0.000 2.225 97 D HA 0.306 4.948 4.640 0.003 0.000 0.248 97 D C 1.065 177.226 176.300 -0.232 0.000 1.096 97 D CA -0.348 53.545 54.000 -0.178 0.000 0.863 97 D CB 2.306 43.023 40.800 -0.139 0.000 1.156 97 D HN 0.566 nan 8.370 nan 0.000 0.450 98 V N 0.005 119.733 119.914 -0.310 0.000 3.174 98 V HA 0.215 4.337 4.120 0.003 0.000 0.254 98 V C 0.422 176.432 176.094 -0.140 0.000 1.120 98 V CA 0.531 62.581 62.300 -0.416 0.000 1.114 98 V CB -0.513 30.957 31.823 -0.587 0.000 0.756 98 V HN 0.291 nan 8.190 nan 0.000 0.467 99 N N -0.317 118.317 118.700 -0.110 0.000 2.380 99 N HA 0.686 5.428 4.740 0.003 0.000 0.290 99 N C 0.043 175.516 175.510 -0.061 0.000 1.236 99 N CA -0.014 53.011 53.050 -0.042 0.000 0.780 99 N CB 2.022 40.502 38.487 -0.011 0.000 1.438 99 N HN 0.591 nan 8.380 nan 0.000 0.491 100 G N -0.419 108.363 108.800 -0.030 0.000 2.627 100 G HA2 -0.173 3.789 3.960 0.003 0.000 0.214 100 G HA3 -0.173 3.789 3.960 0.003 0.000 0.214 100 G C 0.667 175.551 174.900 -0.027 0.000 1.331 100 G CA -0.322 44.759 45.100 -0.033 0.000 0.891 100 G HN 0.784 nan 8.290 nan 0.000 0.539 101 G N -0.814 107.969 108.800 -0.027 0.000 2.509 101 G HA2 0.005 3.967 3.960 0.003 0.000 0.218 101 G HA3 0.005 3.967 3.960 0.003 0.000 0.218 101 G C 1.010 175.895 174.900 -0.025 0.000 1.124 101 G CA 1.319 46.406 45.100 -0.022 0.000 0.776 101 G HN 0.775 nan 8.290 nan 0.000 0.547 102 N N 0.037 118.716 118.700 -0.036 0.000 2.275 102 N HA 0.107 4.850 4.740 0.003 0.000 0.236 102 N C 0.032 175.516 175.510 -0.044 0.000 1.154 102 N CA -0.257 52.771 53.050 -0.038 0.000 0.866 102 N CB 0.588 39.049 38.487 -0.043 0.000 1.093 102 N HN 0.412 nan 8.380 nan 0.000 0.515 103 E N 2.013 122.190 120.200 -0.039 0.000 2.529 103 E HA -0.111 4.241 4.350 0.003 0.000 0.259 103 E C -0.680 175.906 176.600 -0.024 0.000 0.966 103 E CA 0.013 56.390 56.400 -0.038 0.000 0.937 103 E CB 0.501 30.195 29.700 -0.011 0.000 0.923 103 E HN 0.135 nan 8.360 nan 0.000 0.468 104 D N 4.761 125.142 120.400 -0.033 0.000 2.424 104 D HA 0.025 4.668 4.640 0.003 0.000 0.244 104 D C -1.678 174.621 176.300 -0.001 0.000 1.134 104 D CA -1.444 52.546 54.000 -0.017 0.000 0.881 104 D CB 1.134 41.919 40.800 -0.025 0.000 1.191 104 D HN 0.287 nan 8.370 nan 0.000 0.445 105 P HA -0.210 nan 4.420 nan 0.000 0.217 105 P C 1.248 178.524 177.300 -0.040 0.000 1.148 105 P CA 0.644 63.726 63.100 -0.030 0.000 0.834 105 P CB 0.190 31.853 31.700 -0.062 0.000 0.783 106 V N -2.089 117.766 119.914 -0.097 0.000 2.343 106 V HA -0.251 3.871 4.120 0.003 0.000 0.247 106 V C 2.062 178.030 176.094 -0.209 0.000 1.051 106 V CA 1.812 64.011 62.300 -0.168 0.000 1.036 106 V CB -1.273 30.373 31.823 -0.295 0.000 0.654 106 V HN 0.107 nan 8.190 nan 0.000 0.451 107 Y N -0.020 120.138 120.300 -0.236 0.000 2.395 107 Y HA -0.079 4.475 4.550 0.005 0.000 0.293 107 Y C 2.495 178.311 175.900 -0.140 0.000 1.123 107 Y CA 1.537 59.497 58.100 -0.234 0.000 1.227 107 Y CB -0.081 38.249 38.460 -0.215 0.000 1.012 107 Y HN 0.127 nan 8.280 nan 0.000 0.552 108 K N 0.154 120.577 120.400 0.039 0.000 2.009 108 K HA -0.250 4.072 4.320 0.003 0.000 0.210 108 K C 2.034 178.639 176.600 0.007 0.000 1.049 108 K CA 1.889 58.191 56.287 0.026 0.000 0.929 108 K CB -0.497 32.024 32.500 0.035 0.000 0.714 108 K HN 0.284 nan 8.250 nan 0.000 0.440 109 F N 1.726 121.610 119.950 -0.109 0.000 2.102 109 F HA -0.170 4.358 4.527 0.001 0.000 0.298 109 F C 1.722 177.439 175.800 -0.137 0.000 1.105 109 F CA 1.353 59.294 58.000 -0.098 0.000 1.239 109 F CB -0.307 38.647 39.000 -0.077 0.000 0.991 109 F HN -0.019 nan 8.300 nan 0.000 0.474 110 L N 0.181 121.140 121.223 -0.440 0.000 2.012 110 L HA -0.256 4.086 4.340 0.003 0.000 0.210 110 L C 2.458 179.051 176.870 -0.461 0.000 1.073 110 L CA 1.868 56.275 54.840 -0.721 0.000 0.748 110 L CB -0.734 40.535 42.059 -1.315 0.000 0.891 110 L HN 0.073 nan 8.230 nan 0.000 0.431 111 K N -0.144 120.099 120.400 -0.262 0.000 2.209 111 K HA -0.135 4.187 4.320 0.003 0.000 0.204 111 K C 2.267 178.817 176.600 -0.085 0.000 1.048 111 K CA 1.459 57.722 56.287 -0.039 0.000 0.940 111 K CB -0.153 32.370 32.500 0.038 0.000 0.729 111 K HN 0.365 nan 8.250 nan 0.000 0.451 112 S N 0.308 115.908 115.700 -0.168 0.000 2.447 112 S HA -0.117 4.355 4.470 0.003 0.000 0.233 112 S C 1.732 176.215 174.600 -0.195 0.000 1.006 112 S CA 0.696 58.805 58.200 -0.152 0.000 0.957 112 S CB -0.031 63.090 63.200 -0.132 0.000 0.773 112 S HN 0.167 nan 8.310 nan 0.000 0.507 113 Q N 0.507 120.121 119.800 -0.309 0.000 2.259 113 Q HA 0.358 4.700 4.340 0.003 0.000 0.201 113 Q C 0.079 175.993 176.000 -0.143 0.000 0.938 113 Q CA 0.922 56.563 55.803 -0.270 0.000 0.872 113 Q CB -0.022 28.458 28.738 -0.431 0.000 0.971 113 Q HN 0.418 nan 8.270 nan 0.000 0.494 114 K N 0.332 120.688 120.400 -0.075 0.000 2.690 114 K HA 0.428 4.750 4.320 0.003 0.000 0.243 114 K C -1.461 175.150 176.600 0.019 0.000 0.982 114 K CA -0.036 56.237 56.287 -0.025 0.000 0.955 114 K CB 1.531 34.031 32.500 0.000 0.000 1.185 114 K HN -0.145 nan 8.250 nan 0.000 0.467 115 S N 0.218 115.903 115.700 -0.026 0.000 2.579 115 S HA 0.648 5.120 4.470 0.003 0.000 0.272 115 S C -0.522 174.055 174.600 -0.039 0.000 1.141 115 S CA -0.802 57.389 58.200 -0.014 0.000 0.843 115 S CB 1.685 64.889 63.200 0.006 0.000 1.122 115 S HN 0.662 nan 8.310 nan 0.000 0.468 116 G N 0.757 109.536 108.800 -0.035 0.000 2.559 116 G HA2 0.261 4.223 3.960 0.003 0.000 0.235 116 G HA3 0.261 4.223 3.960 0.003 0.000 0.235 116 G C 0.828 175.711 174.900 -0.029 0.000 1.266 116 G CA -0.200 44.878 45.100 -0.037 0.000 0.847 116 G HN 0.732 nan 8.290 nan 0.000 0.583 117 M N 0.251 119.833 119.600 -0.031 0.000 2.159 117 M HA 0.069 4.551 4.480 0.003 0.000 0.263 117 M C 0.696 176.985 176.300 -0.017 0.000 1.063 117 M CA 1.374 56.658 55.300 -0.026 0.000 1.110 117 M CB -0.233 32.351 32.600 -0.027 0.000 1.374 117 M HN 0.251 nan 8.290 nan 0.000 0.411 118 L N -1.384 119.830 121.223 -0.015 0.000 2.301 118 L HA 0.733 5.075 4.340 0.003 0.000 0.264 118 L C 0.602 177.469 176.870 -0.005 0.000 1.016 118 L CA -0.733 54.102 54.840 -0.009 0.000 0.821 118 L CB 1.703 43.757 42.059 -0.009 0.000 1.346 118 L HN 0.404 nan 8.230 nan 0.000 0.429 119 G N 0.550 109.350 108.800 0.001 0.000 2.642 119 G HA2 -0.223 3.739 3.960 0.003 0.000 0.231 119 G HA3 -0.223 3.739 3.960 0.003 0.000 0.231 119 G C -0.603 174.305 174.900 0.013 0.000 1.338 119 G CA -0.742 44.362 45.100 0.007 0.000 0.883 119 G HN 0.533 nan 8.290 nan 0.000 0.570 120 L N 0.365 121.600 121.223 0.020 0.000 2.490 120 L HA 0.296 4.638 4.340 0.003 0.000 0.274 120 L C 1.995 178.886 176.870 0.035 0.000 1.201 120 L CA 0.108 54.967 54.840 0.033 0.000 0.869 120 L CB 0.459 42.545 42.059 0.045 0.000 1.123 120 L HN 0.672 nan 8.230 nan 0.000 0.484 121 R N 1.971 122.497 120.500 0.044 0.000 2.237 121 R HA 0.124 4.466 4.340 0.003 0.000 0.195 121 R C 1.081 177.437 176.300 0.092 0.000 0.956 121 R CA 0.202 56.335 56.100 0.055 0.000 1.029 121 R CB 0.117 30.444 30.300 0.045 0.000 0.972 121 R HN 0.823 nan 8.270 nan 0.000 0.493 122 G N 1.528 110.386 108.800 0.097 0.000 2.664 122 G HA2 0.114 4.076 3.960 0.003 0.000 0.242 122 G HA3 0.114 4.076 3.960 0.003 0.000 0.242 122 G C 0.104 175.104 174.900 0.167 0.000 1.225 122 G CA -0.502 44.679 45.100 0.135 0.000 0.849 122 G HN -0.022 nan 8.290 nan 0.000 0.581 123 I N 0.622 121.326 120.570 0.224 0.000 2.556 123 I HA 0.104 4.276 4.170 0.003 0.000 0.284 123 I C 1.037 177.249 176.117 0.157 0.000 1.114 123 I CA -0.118 61.306 61.300 0.208 0.000 1.418 123 I CB 1.286 39.449 38.000 0.271 0.000 1.394 123 I HN 0.527 nan 8.210 nan 0.000 0.552 124 K N 3.970 124.379 120.400 0.015 0.000 2.098 124 K HA 0.027 4.349 4.320 0.003 0.000 0.203 124 K C -0.150 176.364 176.600 -0.144 0.000 1.051 124 K CA 1.138 57.445 56.287 0.033 0.000 0.957 124 K CB 0.168 32.694 32.500 0.043 0.000 0.738 124 K HN 0.627 nan 8.250 nan 0.000 0.447 125 W N -0.452 120.380 121.300 -0.781 0.000 2.961 125 W HA 0.317 4.979 4.660 0.002 0.000 0.368 125 W C -1.180 174.669 176.519 -1.116 0.000 1.213 125 W CA -0.922 55.748 57.345 -1.125 0.000 1.173 125 W CB 0.666 29.886 29.460 -0.400 0.000 1.487 125 W HN -0.278 nan 8.180 nan 0.000 0.585 126 N N 1.592 119.690 118.700 -1.004 0.000 2.345 126 N HA 0.041 4.783 4.740 0.003 0.000 0.243 126 N C -0.369 175.000 175.510 -0.236 0.000 1.246 126 N CA 1.219 53.805 53.050 -0.773 0.000 0.863 126 N CB -0.239 37.562 38.487 -1.142 0.000 1.096 126 N HN 0.488 nan 8.380 nan 0.000 0.446 127 F N -2.161 117.710 119.950 -0.131 0.000 3.043 127 F HA -0.224 4.304 4.527 0.003 0.000 0.290 127 F C 0.809 176.620 175.800 0.019 0.000 0.844 127 F CA 0.377 58.354 58.000 -0.038 0.000 1.184 127 F CB -2.017 36.944 39.000 -0.065 0.000 1.246 127 F HN 0.523 nan 8.300 nan 0.000 0.536 128 E N 1.058 121.331 120.200 0.121 0.000 2.383 128 E HA 0.447 4.799 4.350 0.003 0.000 0.264 128 E C -0.069 176.638 176.600 0.178 0.000 1.050 128 E CA -0.275 56.189 56.400 0.107 0.000 0.896 128 E CB 0.717 30.456 29.700 0.064 0.000 0.982 128 E HN 0.271 nan 8.360 nan 0.000 0.424 129 K N 2.605 123.053 120.400 0.080 0.000 2.427 129 K HA 0.405 4.727 4.320 0.003 0.000 0.252 129 K C -1.440 175.177 176.600 0.029 0.000 0.931 129 K CA -0.556 55.837 56.287 0.176 0.000 0.793 129 K CB 1.416 34.035 32.500 0.198 0.000 1.211 129 K HN 0.266 nan 8.250 nan 0.000 0.426 130 F N 2.181 122.244 119.950 0.189 0.000 2.493 130 F HA 0.398 4.926 4.527 0.001 0.000 0.329 130 F C -0.627 175.276 175.800 0.171 0.000 1.126 130 F CA -1.028 57.053 58.000 0.135 0.000 0.937 130 F CB 1.260 40.277 39.000 0.028 0.000 1.146 130 F HN 0.174 nan 8.300 nan 0.000 0.442 131 L N 4.385 125.830 121.223 0.371 0.000 2.282 131 L HA 0.707 5.049 4.340 0.003 0.000 0.288 131 L C -0.816 176.169 176.870 0.191 0.000 1.033 131 L CA -0.626 54.395 54.840 0.301 0.000 0.807 131 L CB 1.400 43.699 42.059 0.400 0.000 1.209 131 L HN 0.368 nan 8.230 nan 0.000 0.423 132 V N 4.290 124.242 119.914 0.063 0.000 2.513 132 V HA 0.343 4.465 4.120 0.003 0.000 0.299 132 V C 0.196 176.241 176.094 -0.083 0.000 1.035 132 V CA -1.054 61.177 62.300 -0.115 0.000 0.889 132 V CB 1.660 33.204 31.823 -0.466 0.000 0.988 132 V HN 0.695 nan 8.190 nan 0.000 0.440 133 D N 2.439 122.792 120.400 -0.079 0.000 2.370 133 D HA -0.013 4.629 4.640 0.003 0.000 0.235 133 D C 1.040 177.339 176.300 -0.003 0.000 1.228 133 D CA 0.300 54.281 54.000 -0.030 0.000 0.884 133 D CB 0.828 41.621 40.800 -0.013 0.000 1.201 133 D HN 0.505 nan 8.370 nan 0.000 0.456 134 K N 0.776 121.199 120.400 0.040 0.000 2.365 134 K HA -0.080 4.242 4.320 0.003 0.000 0.199 134 K C 1.392 178.089 176.600 0.162 0.000 1.045 134 K CA 0.799 57.142 56.287 0.093 0.000 0.962 134 K CB 0.265 32.803 32.500 0.064 0.000 0.759 134 K HN 0.248 nan 8.250 nan 0.000 0.469 135 K N -0.802 119.677 120.400 0.132 0.000 2.374 135 K HA 0.077 4.399 4.320 0.003 0.000 0.196 135 K C 0.690 177.389 176.600 0.166 0.000 1.023 135 K CA 0.475 56.873 56.287 0.185 0.000 1.103 135 K CB 1.066 33.634 32.500 0.113 0.000 0.848 135 K HN 0.256 nan 8.250 nan 0.000 0.528 136 G N 2.079 110.877 108.800 -0.005 0.000 2.159 136 G HA2 -0.245 3.717 3.960 0.003 0.000 0.227 136 G HA3 -0.245 3.717 3.960 0.003 0.000 0.227 136 G C -0.369 174.333 174.900 -0.330 0.000 0.986 136 G CA -0.308 44.554 45.100 -0.397 0.000 0.651 136 G HN 0.192 nan 8.290 nan 0.000 0.523 137 K N 0.771 121.086 120.400 -0.141 0.000 2.201 137 K HA 0.531 4.853 4.320 0.003 0.000 0.278 137 K C 0.567 177.125 176.600 -0.070 0.000 1.027 137 K CA -0.723 55.531 56.287 -0.056 0.000 0.909 137 K CB 2.333 34.839 32.500 0.010 0.000 1.062 137 K HN 0.041 nan 8.250 nan 0.000 0.465 138 V N 4.663 124.536 119.914 -0.067 0.000 2.485 138 V HA -0.103 4.019 4.120 0.003 0.000 0.287 138 V C 0.942 177.053 176.094 0.029 0.000 1.022 138 V CA 0.297 62.575 62.300 -0.037 0.000 1.067 138 V CB -0.262 31.516 31.823 -0.074 0.000 0.967 138 V HN 0.781 nan 8.190 nan 0.000 0.479 139 Y N 3.462 123.740 120.300 -0.037 0.000 2.231 139 Y HA 0.209 4.762 4.550 0.005 0.000 0.294 139 Y C 1.117 176.981 175.900 -0.061 0.000 1.120 139 Y CA 1.269 59.353 58.100 -0.026 0.000 1.141 139 Y CB 0.672 39.140 38.460 0.013 0.000 1.022 139 Y HN 0.675 nan 8.280 nan 0.000 0.523 140 E N -0.416 119.753 120.200 -0.051 0.000 2.388 140 E HA 0.264 4.616 4.350 0.003 0.000 0.281 140 E C -1.798 174.550 176.600 -0.420 0.000 1.046 140 E CA -0.737 55.454 56.400 -0.350 0.000 0.825 140 E CB 1.081 30.462 29.700 -0.531 0.000 1.243 140 E HN 0.174 nan 8.360 nan 0.000 0.438 141 R N 2.893 123.021 120.500 -0.619 0.000 2.393 141 R HA 0.557 4.899 4.340 0.003 0.000 0.310 141 R C -1.149 174.678 176.300 -0.788 0.000 0.968 141 R CA -0.405 55.254 56.100 -0.735 0.000 0.867 141 R CB 0.608 30.498 30.300 -0.684 0.000 1.124 141 R HN 0.551 nan 8.270 nan 0.000 0.450 142 Y N 1.140 121.264 120.300 -0.293 0.000 2.485 142 Y HA 0.245 4.795 4.550 -0.000 0.000 0.345 142 Y C 0.557 176.370 175.900 -0.146 0.000 0.998 142 Y CA -0.708 57.299 58.100 -0.156 0.000 1.059 142 Y CB 2.175 40.588 38.460 -0.078 0.000 1.234 142 Y HN 0.688 nan 8.280 nan 0.000 0.461 143 S N -0.183 115.552 115.700 0.059 0.000 2.608 143 S HA 0.043 4.516 4.470 0.003 0.000 0.261 143 S C 1.131 175.769 174.600 0.063 0.000 1.314 143 S CA -0.084 58.130 58.200 0.024 0.000 0.992 143 S CB 0.939 64.146 63.200 0.011 0.000 0.935 143 S HN 0.793 nan 8.310 nan 0.000 0.564 144 S N 1.058 116.799 115.700 0.068 0.000 2.419 144 S HA -0.079 4.393 4.470 0.003 0.000 0.235 144 S C 1.583 176.243 174.600 0.100 0.000 1.019 144 S CA 0.937 59.215 58.200 0.130 0.000 0.982 144 S CB -0.873 62.442 63.200 0.192 0.000 0.789 144 S HN 0.660 nan 8.310 nan 0.000 0.490 145 L N 1.686 122.938 121.223 0.047 0.000 2.418 145 L HA 0.096 4.438 4.340 0.003 0.000 0.218 145 L C 1.573 178.449 176.870 0.011 0.000 1.125 145 L CA 0.640 55.491 54.840 0.018 0.000 0.835 145 L CB -0.668 41.386 42.059 -0.008 0.000 0.953 145 L HN 0.402 nan 8.230 nan 0.000 0.454 146 T N 0.617 115.186 114.554 0.025 0.000 2.779 146 T HA 0.108 4.460 4.350 0.003 0.000 0.296 146 T C 0.289 174.976 174.700 -0.023 0.000 0.938 146 T CA -0.643 61.460 62.100 0.005 0.000 1.119 146 T CB 0.379 69.263 68.868 0.026 0.000 0.891 146 T HN 0.031 nan 8.240 nan 0.000 0.526 147 K N 5.180 125.557 120.400 -0.038 0.000 2.326 147 K HA 0.155 4.477 4.320 0.003 0.000 0.275 147 K C -1.792 174.770 176.600 -0.063 0.000 1.018 147 K CA -1.766 54.493 56.287 -0.048 0.000 0.962 147 K CB 0.734 33.210 32.500 -0.040 0.000 0.953 147 K HN 0.371 nan 8.250 nan 0.000 0.475 148 P HA -0.242 nan 4.420 nan 0.000 0.216 148 P C 1.404 178.676 177.300 -0.046 0.000 1.153 148 P CA 1.539 64.614 63.100 -0.041 0.000 0.858 148 P CB 0.107 31.808 31.700 0.002 0.000 0.789 149 S N -1.415 114.268 115.700 -0.028 0.000 2.400 149 S HA -0.153 4.319 4.470 0.003 0.000 0.232 149 S C 2.001 176.575 174.600 -0.043 0.000 1.025 149 S CA 1.689 59.878 58.200 -0.019 0.000 0.993 149 S CB -1.600 61.593 63.200 -0.012 0.000 0.808 149 S HN 0.044 nan 8.310 nan 0.000 0.478 150 S N 1.231 116.891 115.700 -0.067 0.000 2.474 150 S HA 0.173 4.645 4.470 0.003 0.000 0.235 150 S C 1.227 175.749 174.600 -0.130 0.000 0.997 150 S CA 0.567 58.718 58.200 -0.081 0.000 0.949 150 S CB -0.325 62.829 63.200 -0.077 0.000 0.766 150 S HN 0.312 nan 8.310 nan 0.000 0.517 151 L N 1.523 122.638 121.223 -0.179 0.000 2.592 151 L HA 0.165 4.507 4.340 0.003 0.000 0.227 151 L C 2.292 179.039 176.870 -0.204 0.000 1.127 151 L CA 0.506 55.194 54.840 -0.254 0.000 0.884 151 L CB -0.853 41.007 42.059 -0.331 0.000 1.065 151 L HN 0.341 nan 8.230 nan 0.000 0.457 152 S N -1.055 114.563 115.700 -0.136 0.000 2.359 152 S HA -0.192 4.280 4.470 0.003 0.000 0.224 152 S C 1.768 176.251 174.600 -0.195 0.000 1.035 152 S CA 1.089 59.210 58.200 -0.132 0.000 1.018 152 S CB -0.271 62.977 63.200 0.080 0.000 0.876 152 S HN 0.406 nan 8.310 nan 0.000 0.448 153 E N 1.227 121.359 120.200 -0.113 0.000 2.077 153 E HA -0.077 4.275 4.350 0.003 0.000 0.193 153 E C 2.345 178.865 176.600 -0.134 0.000 0.989 153 E CA 1.647 57.987 56.400 -0.099 0.000 0.800 153 E CB -1.004 28.666 29.700 -0.051 0.000 0.746 153 E HN 0.671 nan 8.360 nan 0.000 0.452 154 T N 1.696 116.171 114.554 -0.133 0.000 2.746 154 T HA -0.075 4.277 4.350 0.003 0.000 0.267 154 T C 2.138 176.688 174.700 -0.251 0.000 1.039 154 T CA 0.820 62.833 62.100 -0.145 0.000 1.142 154 T CB -0.194 68.651 68.868 -0.038 0.000 0.866 154 T HN 0.107 nan 8.240 nan 0.000 0.444 155 I N 0.991 121.376 120.570 -0.308 0.000 2.208 155 I HA -0.177 3.995 4.170 0.003 0.000 0.245 155 I C 2.664 178.521 176.117 -0.434 0.000 1.097 155 I CA 1.397 62.444 61.300 -0.422 0.000 1.363 155 I CB -0.376 37.193 38.000 -0.717 0.000 1.051 155 I HN 0.324 nan 8.210 nan 0.000 0.413 156 E N 0.706 120.656 120.200 -0.416 0.000 2.077 156 E HA -0.263 4.089 4.350 0.003 0.000 0.193 156 E C 2.048 178.538 176.600 -0.183 0.000 0.989 156 E CA 1.564 57.792 56.400 -0.287 0.000 0.800 156 E CB -0.123 29.470 29.700 -0.178 0.000 0.746 156 E HN 0.651 nan 8.360 nan 0.000 0.452 157 E N 0.934 121.029 120.200 -0.175 0.000 2.152 157 E HA -0.155 4.197 4.350 0.003 0.000 0.192 157 E C 2.108 178.613 176.600 -0.158 0.000 0.983 157 E CA 0.673 56.989 56.400 -0.139 0.000 0.818 157 E CB -0.261 29.369 29.700 -0.118 0.000 0.758 157 E HN 0.252 nan 8.360 nan 0.000 0.467 158 L N 0.602 121.695 121.223 -0.217 0.000 2.156 158 L HA -0.066 4.276 4.340 0.003 0.000 0.208 158 L C 2.560 179.367 176.870 -0.106 0.000 1.095 158 L CA 0.609 55.335 54.840 -0.190 0.000 0.770 158 L CB -0.284 41.635 42.059 -0.235 0.000 0.914 158 L HN 0.164 nan 8.230 nan 0.000 0.439 159 L N -0.242 120.913 121.223 -0.113 0.000 2.201 159 L HA -0.172 4.170 4.340 0.003 0.000 0.212 159 L C 2.151 178.999 176.870 -0.038 0.000 1.105 159 L CA 1.224 56.027 54.840 -0.061 0.000 0.775 159 L CB -0.280 41.727 42.059 -0.087 0.000 0.913 159 L HN 0.195 nan 8.230 nan 0.000 0.440 160 K N -0.069 120.300 120.400 -0.052 0.000 2.444 160 K HA 0.046 4.368 4.320 0.003 0.000 0.193 160 K C 0.090 176.677 176.600 -0.023 0.000 1.024 160 K CA -0.094 56.174 56.287 -0.031 0.000 1.077 160 K CB 0.092 32.571 32.500 -0.035 0.000 0.833 160 K HN 0.321 nan 8.250 nan 0.000 0.517 161 E N 1.812 121.996 120.200 -0.027 0.000 2.608 161 E HA -0.065 4.287 4.350 0.003 0.000 0.259 161 E C 0.291 176.892 176.600 0.001 0.000 0.951 161 E CA -0.193 56.199 56.400 -0.014 0.000 0.945 161 E CB 0.570 30.263 29.700 -0.011 0.000 0.916 161 E HN 0.014 nan 8.360 nan 0.000 0.477 162 V N 0.000 119.917 119.914 0.005 0.000 2.409 162 V HA 0.000 4.122 4.120 0.003 0.000 0.244 162 V CA 0.000 62.306 62.300 0.010 0.000 1.235 162 V CB 0.000 31.829 31.823 0.010 0.000 1.184 162 V HN 0.000 nan 8.190 nan 0.000 0.556