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 3n2g_1_E DATA FIRST_RESID 4 DATA SEQUENCE ADMEVIELNK CTSGQSFEVI LKPPSFDXXX XXXXXXXXXX XPSLEEIQKK DATA SEQUENCE LEAAEERRKY QEAELLKHLA EKREHEREVI QKAIEENNNF IKMAKEKLAQ DATA SEQUENCE KMESNKENRE AHLAAMLERL QEKDKHAEEV RKNKELK 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.590 177.584 0.010 0.000 1.274 4 A CA 0.000 52.044 52.037 0.012 0.000 0.836 4 A CB 0.000 19.006 19.000 0.011 0.000 0.831 5 D N 0.122 120.530 120.400 0.012 0.000 4.693 5 D HA -0.163 4.476 4.640 -0.000 0.000 0.242 5 D C 0.294 176.599 176.300 0.008 0.000 1.084 5 D CA 1.213 55.218 54.000 0.009 0.000 1.227 5 D CB -1.207 39.596 40.800 0.005 0.000 0.779 5 D HN 0.989 nan 8.370 nan 0.000 0.380 6 M N 0.307 119.913 119.600 0.010 0.000 2.195 6 M HA 0.331 4.811 4.480 -0.000 0.000 0.243 6 M C 0.274 176.582 176.300 0.014 0.000 1.313 6 M CA 0.949 56.259 55.300 0.015 0.000 1.077 6 M CB -0.258 32.358 32.600 0.027 0.000 1.664 6 M HN 0.440 nan 8.290 nan 0.000 0.584 7 E N 1.026 121.230 120.200 0.007 0.000 7.553 7 E HA -0.019 4.331 4.350 -0.000 0.000 0.426 7 E C -1.240 175.371 176.600 0.019 0.000 0.455 7 E CA 0.509 56.910 56.400 0.001 0.000 0.852 7 E CB -0.290 29.410 29.700 0.002 0.000 0.955 7 E HN 0.590 nan 8.360 nan 0.000 0.262 8 V N 2.392 122.308 119.914 0.004 0.000 2.427 8 V HA 0.804 4.924 4.120 -0.000 0.000 0.286 8 V C 0.766 176.888 176.094 0.046 0.000 1.034 8 V CA 0.253 62.582 62.300 0.048 0.000 0.893 8 V CB 1.536 33.333 31.823 -0.045 0.000 0.982 8 V HN 0.776 nan 8.190 nan 0.000 0.452 9 I N 3.181 123.805 120.570 0.090 0.000 2.260 9 I HA 0.608 4.778 4.170 -0.000 0.000 0.297 9 I C 0.389 176.564 176.117 0.097 0.000 1.143 9 I CA -0.742 60.599 61.300 0.069 0.000 1.271 9 I CB -0.164 37.871 38.000 0.059 0.000 1.461 9 I HN 0.921 nan 8.210 nan 0.000 0.530 10 E N 4.539 124.779 120.200 0.066 0.000 2.463 10 E HA 0.189 4.539 4.350 -0.000 0.000 0.248 10 E C -0.191 176.463 176.600 0.089 0.000 1.106 10 E CA 0.427 56.879 56.400 0.087 0.000 0.946 10 E CB 0.166 29.877 29.700 0.019 0.000 0.971 10 E HN 0.753 nan 8.360 nan 0.000 0.478 11 L N 6.381 127.679 121.223 0.125 0.000 2.719 11 L HA 0.363 4.703 4.340 -0.000 0.000 0.236 11 L C -0.260 176.652 176.870 0.071 0.000 1.221 11 L CA -0.208 54.679 54.840 0.079 0.000 1.048 11 L CB -0.648 41.448 42.059 0.062 0.000 1.364 11 L HN 0.795 nan 8.230 nan 0.000 0.447 12 N N 1.770 120.508 118.700 0.063 0.000 4.813 12 N HA -0.104 4.636 4.740 -0.000 0.000 0.370 12 N C -1.534 174.011 175.510 0.057 0.000 1.991 12 N CA -0.171 52.908 53.050 0.049 0.000 2.676 12 N CB 0.296 38.804 38.487 0.035 0.000 0.455 12 N HN 0.320 nan 8.380 nan 0.000 0.624 13 K N 1.015 121.439 120.400 0.040 0.000 2.525 13 K HA 0.637 4.956 4.320 -0.000 0.000 0.254 13 K C -0.624 175.992 176.600 0.026 0.000 0.934 13 K CA -0.683 55.627 56.287 0.037 0.000 0.802 13 K CB 1.753 34.271 32.500 0.030 0.000 1.295 13 K HN 0.735 nan 8.250 nan 0.000 0.433 14 C N -1.707 117.608 119.300 0.024 0.000 3.275 14 C HA 0.461 4.921 4.460 -0.000 0.000 0.373 14 C C 2.216 177.215 174.990 0.015 0.000 1.934 14 C CA -0.051 58.977 59.018 0.017 0.000 1.228 14 C CB 0.871 28.620 27.740 0.014 0.000 2.317 14 C HN 0.980 nan 8.230 nan 0.000 0.437 15 T N 0.477 115.038 114.554 0.012 0.000 2.620 15 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 15 T C 1.242 175.949 174.700 0.011 0.000 1.044 15 T CA 3.361 65.467 62.100 0.010 0.000 1.161 15 T CB -0.742 68.131 68.868 0.008 0.000 0.862 15 T HN 1.893 nan 8.240 nan 0.000 0.438 16 S N 0.022 115.729 115.700 0.012 0.000 2.741 16 S HA 0.630 5.100 4.470 -0.000 0.000 0.247 16 S C 0.262 174.871 174.600 0.016 0.000 1.050 16 S CA 0.187 58.394 58.200 0.012 0.000 1.025 16 S CB 0.003 63.208 63.200 0.009 0.000 0.897 16 S HN 1.078 nan 8.310 nan 0.000 0.508 17 G N 0.339 109.152 108.800 0.021 0.000 2.430 17 G HA2 0.522 4.482 3.960 -0.000 0.000 0.300 17 G HA3 0.522 4.482 3.960 -0.000 0.000 0.300 17 G C -2.124 172.802 174.900 0.043 0.000 1.330 17 G CA -0.601 44.516 45.100 0.028 0.000 0.813 17 G HN 0.389 nan 8.290 nan 0.000 0.487 18 Q N -0.865 118.971 119.800 0.060 0.000 2.364 18 Q HA 0.584 4.924 4.340 -0.000 0.000 0.257 18 Q C -0.684 175.386 176.000 0.118 0.000 0.956 18 Q CA -0.031 55.832 55.803 0.100 0.000 0.924 18 Q CB 1.284 30.102 28.738 0.133 0.000 1.413 18 Q HN 1.265 nan 8.270 nan 0.000 0.418 19 S N 2.277 118.042 115.700 0.108 0.000 2.690 19 S HA 0.962 5.432 4.470 -0.000 0.000 0.291 19 S C -0.647 174.076 174.600 0.204 0.000 1.138 19 S CA -0.381 57.849 58.200 0.050 0.000 1.013 19 S CB 0.667 63.873 63.200 0.009 0.000 1.053 19 S HN 0.694 nan 8.310 nan 0.000 0.539 20 F N -1.170 118.780 119.950 0.000 0.000 2.655 20 F HA 0.451 4.978 4.527 -0.000 0.000 0.324 20 F C -0.957 174.843 175.800 0.000 0.000 1.081 20 F CA -0.895 57.105 58.000 0.000 0.000 1.088 20 F CB 0.223 39.223 39.000 0.000 0.000 1.327 20 F HN 0.559 nan 8.300 nan 0.000 0.522 21 E N 1.366 121.664 120.200 0.164 0.000 2.392 21 E HA 0.451 4.801 4.350 -0.000 0.000 0.256 21 E C -0.920 175.802 176.600 0.203 0.000 1.145 21 E CA -0.372 56.086 56.400 0.097 0.000 0.929 21 E CB 1.984 31.724 29.700 0.068 0.000 0.998 21 E HN 0.661 nan 8.360 nan 0.000 0.442 22 V N 3.077 123.064 119.914 0.121 0.000 2.719 22 V HA 0.152 4.272 4.120 -0.000 0.000 0.330 22 V C 0.154 176.291 176.094 0.071 0.000 1.224 22 V CA 0.024 62.405 62.300 0.135 0.000 1.314 22 V CB 0.385 32.327 31.823 0.198 0.000 1.416 22 V HN 0.656 nan 8.190 nan 0.000 0.651 23 I N 1.443 122.045 120.570 0.053 0.000 2.996 23 I HA 0.096 4.265 4.170 -0.000 0.000 0.310 23 I C 1.103 177.238 176.117 0.030 0.000 1.225 23 I CA 1.182 62.502 61.300 0.033 0.000 1.442 23 I CB 0.080 38.096 38.000 0.027 0.000 1.334 23 I HN 0.372 nan 8.210 nan 0.000 0.550 24 L N 4.333 125.570 121.223 0.023 0.000 2.433 24 L HA 0.432 4.772 4.340 -0.000 0.000 0.200 24 L C 1.366 178.245 176.870 0.015 0.000 1.059 24 L CA 2.100 56.953 54.840 0.021 0.000 0.835 24 L CB -0.695 41.376 42.059 0.019 0.000 1.076 24 L HN 0.953 nan 8.230 nan 0.000 0.481 25 K N 0.926 121.333 120.400 0.012 0.000 2.615 25 K HA 0.619 4.939 4.320 -0.000 0.000 0.249 25 K C -2.474 174.131 176.600 0.008 0.000 0.977 25 K CA -1.280 55.012 56.287 0.009 0.000 0.833 25 K CB -0.355 32.150 32.500 0.008 0.000 1.208 25 K HN 0.014 nan 8.250 nan 0.000 0.443 26 P HA -0.018 nan 4.420 nan 0.000 0.268 26 P C -1.454 175.850 177.300 0.006 0.000 1.171 26 P CA -0.696 62.408 63.100 0.007 0.000 0.761 26 P CB 0.215 31.918 31.700 0.006 0.000 0.786 27 P HA -0.173 nan 4.420 nan 0.000 0.216 27 P C -0.037 177.265 177.300 0.003 0.000 1.150 27 P CA 1.625 64.727 63.100 0.004 0.000 0.843 27 P CB -0.286 31.416 31.700 0.004 0.000 0.787 28 S N -3.021 112.681 115.700 0.003 0.000 3.232 28 S HA -0.116 4.353 4.470 -0.000 0.000 0.706 28 S C -0.137 174.464 174.600 0.002 0.000 0.765 28 S CA -0.184 58.018 58.200 0.003 0.000 1.402 28 S CB -2.485 60.716 63.200 0.003 0.000 1.062 28 S HN 0.415 nan 8.310 nan 0.000 0.744 29 F N 0.861 120.813 119.950 0.002 0.000 2.580 29 F HA 0.445 4.972 4.527 -0.000 0.000 0.398 29 F C 1.154 176.954 175.800 0.001 0.000 1.023 29 F CA 0.342 58.343 58.000 0.002 0.000 1.188 29 F CB -1.269 37.732 39.000 0.002 0.000 1.005 29 F HN 1.520 nan 8.300 nan 0.000 0.546 46 S N 1.224 116.924 115.700 -0.001 0.000 2.545 46 S HA -0.013 4.457 4.470 -0.000 0.000 0.311 46 S C 1.368 175.967 174.600 -0.001 0.000 1.239 46 S CA 3.573 61.772 58.200 -0.001 0.000 1.200 46 S CB -1.193 62.006 63.200 -0.001 0.000 1.217 46 S HN 1.722 nan 8.310 nan 0.000 0.441 47 L N -0.607 120.615 121.223 -0.001 0.000 2.216 47 L HA 0.254 4.594 4.340 -0.000 0.000 0.621 47 L C 0.710 177.579 176.870 -0.001 0.000 1.001 47 L CA 1.823 56.662 54.840 -0.001 0.000 1.319 47 L CB -2.503 39.555 42.059 -0.001 0.000 2.034 47 L HN 1.054 nan 8.230 nan 0.000 0.989 48 E N 1.914 122.114 120.200 -0.001 0.000 2.051 48 E HA -0.112 4.237 4.350 -0.000 0.000 0.189 48 E C 1.607 178.206 176.600 -0.001 0.000 0.979 48 E CA 1.694 58.093 56.400 -0.001 0.000 0.803 48 E CB 0.079 29.778 29.700 -0.001 0.000 0.761 48 E HN 1.230 nan 8.360 nan 0.000 0.451 49 E N 0.190 120.390 120.200 -0.001 0.000 2.444 49 E HA -0.256 4.094 4.350 -0.000 0.000 0.222 49 E C 0.888 177.487 176.600 -0.002 0.000 1.110 49 E CA 1.864 58.263 56.400 -0.002 0.000 0.873 49 E CB -0.835 28.864 29.700 -0.002 0.000 0.749 49 E HN 0.444 nan 8.360 nan 0.000 0.478 50 I N 1.197 121.767 120.570 -0.001 0.000 2.320 50 I HA 0.270 4.439 4.170 -0.000 0.000 0.283 50 I C 0.789 176.905 176.117 -0.000 0.000 1.086 50 I CA 0.134 61.434 61.300 -0.001 0.000 1.539 50 I CB -0.661 37.339 38.000 -0.001 0.000 1.504 50 I HN 0.197 nan 8.210 nan 0.000 0.661 51 Q N -0.188 119.611 119.800 -0.000 0.000 2.280 51 Q HA 0.220 4.560 4.340 -0.000 0.000 0.228 51 Q C 1.610 177.610 176.000 0.000 0.000 0.857 51 Q CA 0.265 56.068 55.803 0.000 0.000 0.939 51 Q CB 0.223 28.961 28.738 0.000 0.000 1.114 51 Q HN 0.731 nan 8.270 nan 0.000 0.514 52 K N 0.273 120.672 120.400 -0.001 0.000 2.374 52 K HA 0.186 4.506 4.320 -0.000 0.000 0.196 52 K C 1.237 177.836 176.600 -0.002 0.000 1.023 52 K CA -0.048 56.238 56.287 -0.001 0.000 1.103 52 K CB 0.441 32.939 32.500 -0.002 0.000 0.848 52 K HN -0.059 nan 8.250 nan 0.000 0.528 53 K N 0.637 121.036 120.400 -0.001 0.000 2.242 53 K HA 0.042 4.362 4.320 -0.000 0.000 0.200 53 K C 1.701 178.302 176.600 0.001 0.000 1.050 53 K CA 0.445 56.732 56.287 -0.001 0.000 0.981 53 K CB 0.219 32.718 32.500 -0.001 0.000 0.795 53 K HN 0.083 nan 8.250 nan 0.000 0.477 54 L N 2.073 123.297 121.223 0.002 0.000 2.395 54 L HA -0.051 4.288 4.340 -0.000 0.000 0.218 54 L C 1.335 178.208 176.870 0.005 0.000 1.130 54 L CA 1.433 56.275 54.840 0.003 0.000 0.826 54 L CB -0.039 42.021 42.059 0.003 0.000 0.941 54 L HN 0.169 nan 8.230 nan 0.000 0.451 55 E N -2.133 118.070 120.200 0.004 0.000 2.499 55 E HA 0.258 4.608 4.350 -0.000 0.000 0.199 55 E C 1.347 177.950 176.600 0.004 0.000 1.016 55 E CA 0.523 56.926 56.400 0.005 0.000 0.933 55 E CB 0.232 29.935 29.700 0.005 0.000 1.050 55 E HN 0.313 nan 8.360 nan 0.000 0.462 56 A N 1.373 124.194 122.820 0.002 0.000 1.924 56 A HA 0.363 4.683 4.320 -0.000 0.000 0.211 56 A C 2.413 180.000 177.584 0.005 0.000 1.198 56 A CA 0.856 52.892 52.037 -0.000 0.000 0.657 56 A CB -0.366 18.632 19.000 -0.003 0.000 0.852 56 A HN 0.333 nan 8.150 nan 0.000 0.454 57 A N 0.357 123.182 122.820 0.007 0.000 1.892 57 A HA -0.252 4.067 4.320 -0.000 0.000 0.218 57 A C 1.953 179.548 177.584 0.019 0.000 1.188 57 A CA 2.035 54.079 52.037 0.012 0.000 0.631 57 A CB -0.621 18.385 19.000 0.010 0.000 0.822 57 A HN 0.640 nan 8.150 nan 0.000 0.447 58 E N -0.696 119.515 120.200 0.017 0.000 2.418 58 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 58 E C 1.724 178.342 176.600 0.030 0.000 1.026 58 E CA 0.931 57.344 56.400 0.023 0.000 0.862 58 E CB -0.048 29.663 29.700 0.018 0.000 0.799 58 E HN 0.593 nan 8.360 nan 0.000 0.518 59 E N 0.705 120.919 120.200 0.023 0.000 2.110 59 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 59 E C 1.680 178.309 176.600 0.048 0.000 0.988 59 E CA 1.337 57.750 56.400 0.021 0.000 0.804 59 E CB 0.152 29.851 29.700 -0.003 0.000 0.745 59 E HN 0.212 nan 8.360 nan 0.000 0.458 60 R N -1.005 119.528 120.500 0.055 0.000 2.206 60 R HA 0.213 4.553 4.340 -0.000 0.000 0.198 60 R C 2.368 178.739 176.300 0.117 0.000 0.986 60 R CA 0.404 56.562 56.100 0.097 0.000 1.029 60 R CB -0.042 30.296 30.300 0.063 0.000 0.966 60 R HN 0.027 nan 8.270 nan 0.000 0.487 61 R N 1.706 122.250 120.500 0.073 0.000 2.096 61 R HA -0.172 4.168 4.340 -0.000 0.000 0.229 61 R C 1.551 177.893 176.300 0.069 0.000 1.134 61 R CA 1.785 57.919 56.100 0.057 0.000 0.917 61 R CB -0.076 30.246 30.300 0.036 0.000 0.832 61 R HN -0.190 nan 8.270 nan 0.000 0.430 62 K N -0.438 120.004 120.400 0.071 0.000 2.242 62 K HA -0.226 4.093 4.320 -0.000 0.000 0.206 62 K C 1.748 178.417 176.600 0.116 0.000 1.045 62 K CA 1.636 57.968 56.287 0.074 0.000 0.930 62 K CB -0.510 32.029 32.500 0.065 0.000 0.726 62 K HN 0.376 nan 8.250 nan 0.000 0.462 63 Y N 0.312 120.616 120.300 0.006 0.000 2.231 63 Y HA -0.065 4.485 4.550 -0.000 0.000 0.294 63 Y C 2.320 178.225 175.900 0.009 0.000 1.120 63 Y CA 1.466 59.570 58.100 0.006 0.000 1.141 63 Y CB -0.303 38.160 38.460 0.004 0.000 1.022 63 Y HN 0.113 nan 8.280 nan 0.000 0.523 64 Q N 0.379 120.163 119.800 -0.025 0.000 1.993 64 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 64 Q C 2.394 178.327 176.000 -0.113 0.000 0.984 64 Q CA 2.275 58.011 55.803 -0.110 0.000 0.837 64 Q CB -0.342 28.391 28.738 -0.008 0.000 0.902 64 Q HN 0.584 nan 8.270 nan 0.000 0.423 65 E N 0.014 120.184 120.200 -0.051 0.000 2.150 65 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 65 E C 1.198 177.767 176.600 -0.052 0.000 0.985 65 E CA 1.311 57.688 56.400 -0.039 0.000 0.814 65 E CB -0.182 29.509 29.700 -0.014 0.000 0.752 65 E HN 0.361 nan 8.360 nan 0.000 0.466 66 A N 0.500 123.282 122.820 -0.063 0.000 2.252 66 A HA 0.002 4.322 4.320 -0.000 0.000 0.207 66 A C 1.693 179.205 177.584 -0.119 0.000 1.194 66 A CA 0.988 52.988 52.037 -0.061 0.000 0.809 66 A CB -0.319 18.672 19.000 -0.016 0.000 0.814 66 A HN 0.333 nan 8.150 nan 0.000 0.482 67 E N -1.868 118.228 120.200 -0.173 0.000 2.414 67 E HA 0.280 4.629 4.350 -0.000 0.000 0.208 67 E C 1.164 177.730 176.600 -0.056 0.000 0.820 67 E CA 0.633 56.924 56.400 -0.181 0.000 1.143 67 E CB 0.227 29.703 29.700 -0.372 0.000 1.150 67 E HN 0.341 nan 8.360 nan 0.000 0.540 68 L N 1.479 122.677 121.223 -0.043 0.000 2.855 68 L HA 0.450 4.790 4.340 -0.000 0.000 0.245 68 L C 0.990 177.850 176.870 -0.018 0.000 1.276 68 L CA 0.454 55.302 54.840 0.013 0.000 1.118 68 L CB -0.917 41.147 42.059 0.008 0.000 1.444 68 L HN 0.251 nan 8.230 nan 0.000 0.440 69 L N -1.890 119.319 121.223 -0.023 0.000 2.437 69 L HA 0.304 4.644 4.340 -0.000 0.000 0.188 69 L C 2.054 178.910 176.870 -0.023 0.000 1.123 69 L CA 0.281 55.104 54.840 -0.030 0.000 0.981 69 L CB 0.082 42.125 42.059 -0.028 0.000 1.935 69 L HN 0.272 nan 8.230 nan 0.000 0.494 70 K N -0.250 120.142 120.400 -0.014 0.000 2.574 70 K HA -0.150 4.170 4.320 -0.000 0.000 0.193 70 K C 1.348 177.979 176.600 0.050 0.000 1.035 70 K CA 1.026 57.316 56.287 0.005 0.000 0.982 70 K CB -0.138 32.362 32.500 -0.002 0.000 0.795 70 K HN 0.553 nan 8.250 nan 0.000 0.491 71 H N -1.040 118.001 119.070 -0.048 0.000 2.740 71 H HA 0.043 4.599 4.556 -0.000 0.000 0.265 71 H C 1.173 176.480 175.328 -0.035 0.000 0.978 71 H CA -0.019 56.005 56.048 -0.041 0.000 1.198 71 H CB 0.757 30.489 29.762 -0.050 0.000 1.467 71 H HN 0.061 nan 8.280 nan 0.000 0.511 72 L N 0.806 121.920 121.223 -0.183 0.000 2.388 72 L HA 0.348 4.688 4.340 -0.000 0.000 0.209 72 L C 2.250 179.043 176.870 -0.128 0.000 1.061 72 L CA 1.242 55.955 54.840 -0.211 0.000 0.834 72 L CB -0.476 41.505 42.059 -0.129 0.000 1.029 72 L HN 0.208 nan 8.230 nan 0.000 0.473 73 A N -1.117 121.660 122.820 -0.073 0.000 2.263 73 A HA -0.082 4.238 4.320 -0.000 0.000 0.205 73 A C 1.892 179.456 177.584 -0.033 0.000 1.226 73 A CA 1.094 53.106 52.037 -0.041 0.000 0.810 73 A CB -0.507 18.480 19.000 -0.022 0.000 0.784 73 A HN 0.544 nan 8.150 nan 0.000 0.486 74 E N -0.435 119.727 120.200 -0.064 0.000 2.110 74 E HA 0.089 4.439 4.350 -0.000 0.000 0.194 74 E C 1.383 177.956 176.600 -0.045 0.000 0.944 74 E CA 0.113 56.492 56.400 -0.036 0.000 0.899 74 E CB 0.082 29.769 29.700 -0.021 0.000 0.907 74 E HN 0.352 nan 8.360 nan 0.000 0.473 75 K N 0.464 120.775 120.400 -0.149 0.000 2.589 75 K HA -0.135 4.185 4.320 -0.000 0.000 0.195 75 K C 1.642 178.206 176.600 -0.061 0.000 1.042 75 K CA 0.383 56.580 56.287 -0.150 0.000 0.940 75 K CB 0.112 32.468 32.500 -0.240 0.000 0.776 75 K HN -0.106 nan 8.250 nan 0.000 0.487 76 R N 0.881 121.362 120.500 -0.031 0.000 2.009 76 R HA 0.078 4.418 4.340 -0.000 0.000 0.213 76 R C 0.915 177.239 176.300 0.039 0.000 1.297 76 R CA 1.054 57.153 56.100 -0.002 0.000 1.008 76 R CB -0.334 29.956 30.300 -0.016 0.000 0.852 76 R HN 0.015 nan 8.270 nan 0.000 0.475 77 E N 0.641 120.860 120.200 0.033 0.000 2.352 77 E HA -0.131 4.219 4.350 -0.000 0.000 0.197 77 E C 0.602 177.241 176.600 0.066 0.000 1.224 77 E CA 0.155 56.577 56.400 0.036 0.000 1.118 77 E CB -0.237 29.473 29.700 0.018 0.000 1.198 77 E HN 0.405 nan 8.360 nan 0.000 0.454 78 H N -0.591 118.469 119.070 -0.017 0.000 2.418 78 H HA 0.087 4.643 4.556 -0.000 0.000 0.300 78 H C 1.905 177.226 175.328 -0.012 0.000 1.041 78 H CA 0.763 56.804 56.048 -0.012 0.000 1.364 78 H CB 0.384 30.139 29.762 -0.012 0.000 1.439 78 H HN 0.099 nan 8.280 nan 0.000 0.540 79 E N 0.693 121.042 120.200 0.247 0.000 2.147 79 E HA -0.269 4.080 4.350 -0.000 0.000 0.199 79 E C 2.304 178.922 176.600 0.030 0.000 1.005 79 E CA 1.034 57.514 56.400 0.134 0.000 0.810 79 E CB 0.005 29.754 29.700 0.081 0.000 0.736 79 E HN 0.307 nan 8.360 nan 0.000 0.460 80 R N 1.156 121.663 120.500 0.011 0.000 2.083 80 R HA -0.213 4.127 4.340 -0.000 0.000 0.237 80 R C 1.534 177.807 176.300 -0.044 0.000 1.137 80 R CA 1.938 58.030 56.100 -0.013 0.000 0.951 80 R CB -0.235 30.059 30.300 -0.010 0.000 0.851 80 R HN 0.178 nan 8.270 nan 0.000 0.434 81 E N 0.057 120.200 120.200 -0.096 0.000 1.984 81 E HA -0.151 4.199 4.350 -0.000 0.000 0.203 81 E C 2.253 178.778 176.600 -0.126 0.000 0.998 81 E CA 1.901 58.216 56.400 -0.143 0.000 0.865 81 E CB -0.750 28.787 29.700 -0.271 0.000 0.806 81 E HN 0.223 nan 8.360 nan 0.000 0.504 82 V N 1.390 121.192 119.914 -0.187 0.000 2.277 82 V HA -0.460 3.660 4.120 -0.000 0.000 0.255 82 V C 2.726 178.796 176.094 -0.040 0.000 1.059 82 V CA 4.495 66.742 62.300 -0.088 0.000 1.096 82 V CB -1.920 29.891 31.823 -0.020 0.000 0.741 82 V HN 0.408 nan 8.190 nan 0.000 0.476 83 I N -0.069 120.488 120.570 -0.021 0.000 2.229 83 I HA -0.272 3.897 4.170 -0.000 0.000 0.250 83 I C 2.380 178.489 176.117 -0.013 0.000 1.096 83 I CA 4.260 65.554 61.300 -0.009 0.000 1.358 83 I CB -1.172 36.827 38.000 -0.002 0.000 1.047 83 I HN 1.007 nan 8.210 nan 0.000 0.422 84 Q N -0.152 119.634 119.800 -0.023 0.000 2.471 84 Q HA 0.247 4.587 4.340 -0.000 0.000 0.241 84 Q C 1.972 177.959 176.000 -0.022 0.000 0.886 84 Q CA 1.008 56.800 55.803 -0.018 0.000 0.953 84 Q CB -0.374 28.354 28.738 -0.016 0.000 1.108 84 Q HN 0.517 nan 8.270 nan 0.000 0.575 85 K N 0.717 121.094 120.400 -0.037 0.000 2.633 85 K HA 0.290 4.610 4.320 -0.000 0.000 0.193 85 K C 1.419 178.002 176.600 -0.027 0.000 1.033 85 K CA 1.161 57.426 56.287 -0.037 0.000 0.980 85 K CB -0.770 31.693 32.500 -0.061 0.000 0.800 85 K HN 0.547 nan 8.250 nan 0.000 0.493 86 A N 0.004 122.812 122.820 -0.020 0.000 2.010 86 A HA 0.334 4.654 4.320 -0.000 0.000 0.210 86 A C 2.115 179.699 177.584 -0.001 0.000 1.479 86 A CA 0.627 52.656 52.037 -0.012 0.000 0.748 86 A CB -0.116 18.877 19.000 -0.012 0.000 1.125 86 A HN 0.343 nan 8.150 nan 0.000 0.522 87 I N 0.792 121.363 120.570 0.001 0.000 2.300 87 I HA -0.273 3.897 4.170 -0.000 0.000 0.252 87 I C 2.601 178.727 176.117 0.016 0.000 1.119 87 I CA 2.294 63.600 61.300 0.011 0.000 1.384 87 I CB 0.003 38.008 38.000 0.008 0.000 1.062 87 I HN 0.493 nan 8.210 nan 0.000 0.426 88 E N 0.249 120.453 120.200 0.008 0.000 2.358 88 E HA -0.214 4.135 4.350 -0.000 0.000 0.195 88 E C 1.779 178.389 176.600 0.018 0.000 1.010 88 E CA 0.972 57.378 56.400 0.010 0.000 0.856 88 E CB -0.736 28.965 29.700 0.000 0.000 0.795 88 E HN 0.855 nan 8.360 nan 0.000 0.504 89 E N -0.636 119.574 120.200 0.017 0.000 2.447 89 E HA 0.020 4.370 4.350 -0.000 0.000 0.195 89 E C 1.762 178.393 176.600 0.051 0.000 1.028 89 E CA 0.721 57.136 56.400 0.025 0.000 0.876 89 E CB -0.028 29.674 29.700 0.004 0.000 0.885 89 E HN 0.400 nan 8.360 nan 0.000 0.500 90 N N 1.946 120.679 118.700 0.056 0.000 2.176 90 N HA -0.141 4.599 4.740 -0.000 0.000 0.187 90 N C 1.618 177.220 175.510 0.153 0.000 1.043 90 N CA 1.693 54.802 53.050 0.099 0.000 0.851 90 N CB -0.224 38.305 38.487 0.070 0.000 1.018 90 N HN 0.227 nan 8.380 nan 0.000 0.436 91 N N 0.298 119.053 118.700 0.091 0.000 2.430 91 N HA -0.191 4.549 4.740 -0.000 0.000 0.186 91 N C 0.725 176.274 175.510 0.065 0.000 1.032 91 N CA 0.634 53.724 53.050 0.067 0.000 0.893 91 N CB -0.563 37.945 38.487 0.034 0.000 0.957 91 N HN 0.403 nan 8.380 nan 0.000 0.442 92 N N 0.253 119.004 118.700 0.086 0.000 2.443 92 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 92 N C 0.929 176.519 175.510 0.135 0.000 1.037 92 N CA 0.599 53.699 53.050 0.083 0.000 0.896 92 N CB -0.078 38.452 38.487 0.072 0.000 0.959 92 N HN 0.320 nan 8.380 nan 0.000 0.442 93 F N 0.105 120.053 119.950 -0.004 0.000 2.500 93 F HA 0.236 4.763 4.527 -0.000 0.000 0.285 93 F C 1.941 177.739 175.800 -0.003 0.000 1.088 93 F CA -0.119 57.880 58.000 -0.003 0.000 1.432 93 F CB -0.338 38.660 39.000 -0.003 0.000 1.131 93 F HN -0.231 nan 8.300 nan 0.000 0.582 94 I N 2.134 122.596 120.570 -0.179 0.000 2.127 94 I HA -0.210 3.960 4.170 -0.000 0.000 0.241 94 I C 2.489 178.484 176.117 -0.203 0.000 1.075 94 I CA 2.441 63.576 61.300 -0.274 0.000 1.334 94 I CB -0.696 37.247 38.000 -0.094 0.000 1.040 94 I HN 0.204 nan 8.210 nan 0.000 0.405 95 K N 0.106 120.445 120.400 -0.101 0.000 2.476 95 K HA 0.116 4.436 4.320 -0.000 0.000 0.196 95 K C 1.577 178.139 176.600 -0.064 0.000 1.025 95 K CA 0.758 57.003 56.287 -0.071 0.000 1.138 95 K CB -0.747 31.732 32.500 -0.035 0.000 0.860 95 K HN 0.441 nan 8.250 nan 0.000 0.515 96 M N -0.965 118.582 119.600 -0.088 0.000 2.429 96 M HA 0.245 4.725 4.480 -0.000 0.000 0.265 96 M C 1.927 178.154 176.300 -0.121 0.000 1.120 96 M CA 1.645 56.906 55.300 -0.066 0.000 1.173 96 M CB 0.316 32.914 32.600 -0.002 0.000 1.343 96 M HN 0.259 nan 8.290 nan 0.000 0.464 97 A N 0.045 122.716 122.820 -0.249 0.000 2.345 97 A HA 0.094 4.414 4.320 -0.000 0.000 0.225 97 A C 1.824 179.290 177.584 -0.197 0.000 1.243 97 A CA 0.032 51.909 52.037 -0.267 0.000 0.875 97 A CB -0.386 18.317 19.000 -0.496 0.000 0.929 97 A HN 0.528 nan 8.150 nan 0.000 0.502 98 K N 0.148 120.457 120.400 -0.153 0.000 2.314 98 K HA -0.035 4.285 4.320 -0.000 0.000 0.198 98 K C 1.664 178.222 176.600 -0.070 0.000 1.045 98 K CA 1.194 57.419 56.287 -0.103 0.000 0.988 98 K CB 0.178 32.626 32.500 -0.086 0.000 0.783 98 K HN 0.668 nan 8.250 nan 0.000 0.484 99 E N -0.109 120.052 120.200 -0.065 0.000 2.413 99 E HA -0.037 4.313 4.350 -0.000 0.000 0.203 99 E C 1.599 178.176 176.600 -0.039 0.000 0.957 99 E CA 0.351 56.724 56.400 -0.044 0.000 0.950 99 E CB 0.186 29.866 29.700 -0.034 0.000 0.957 99 E HN 0.043 nan 8.360 nan 0.000 0.497 100 K N 1.191 121.562 120.400 -0.048 0.000 2.442 100 K HA -0.027 4.293 4.320 -0.000 0.000 0.198 100 K C 1.723 178.302 176.600 -0.034 0.000 1.044 100 K CA 1.275 57.541 56.287 -0.036 0.000 0.948 100 K CB -0.679 31.797 32.500 -0.038 0.000 0.762 100 K HN 0.200 nan 8.250 nan 0.000 0.472 101 L N -0.974 120.222 121.223 -0.044 0.000 2.562 101 L HA 0.464 4.804 4.340 -0.000 0.000 0.188 101 L C 2.524 179.378 176.870 -0.027 0.000 1.342 101 L CA 1.159 55.978 54.840 -0.036 0.000 1.104 101 L CB -0.302 41.730 42.059 -0.045 0.000 1.257 101 L HN 0.173 nan 8.230 nan 0.000 0.632 102 A N -0.847 121.956 122.820 -0.029 0.000 2.277 102 A HA -0.016 4.304 4.320 -0.000 0.000 0.208 102 A C 1.704 179.277 177.584 -0.019 0.000 1.202 102 A CA 1.559 53.583 52.037 -0.022 0.000 0.762 102 A CB -1.209 17.778 19.000 -0.023 0.000 0.770 102 A HN 0.675 nan 8.150 nan 0.000 0.487 103 Q N -0.403 119.386 119.800 -0.019 0.000 2.189 103 Q HA 0.275 4.615 4.340 -0.000 0.000 0.223 103 Q C 1.642 177.634 176.000 -0.013 0.000 0.828 103 Q CA 0.688 56.482 55.803 -0.016 0.000 0.967 103 Q CB -0.398 28.330 28.738 -0.016 0.000 1.139 103 Q HN 0.748 nan 8.270 nan 0.000 0.497 104 K N -0.884 119.508 120.400 -0.013 0.000 2.334 104 K HA 0.263 4.583 4.320 -0.000 0.000 0.195 104 K C 1.583 178.178 176.600 -0.008 0.000 1.045 104 K CA 0.470 56.752 56.287 -0.010 0.000 1.004 104 K CB 0.206 32.701 32.500 -0.009 0.000 0.837 104 K HN 0.395 nan 8.250 nan 0.000 0.510 105 M N 0.213 119.807 119.600 -0.010 0.000 2.414 105 M HA 0.068 4.547 4.480 -0.000 0.000 0.251 105 M C 1.142 177.438 176.300 -0.008 0.000 1.116 105 M CA 0.427 55.722 55.300 -0.008 0.000 1.056 105 M CB 0.719 33.313 32.600 -0.009 0.000 1.388 105 M HN 0.060 nan 8.290 nan 0.000 0.487 106 E N -0.704 119.490 120.200 -0.010 0.000 2.472 106 E HA -0.007 4.343 4.350 -0.000 0.000 0.196 106 E C 1.612 178.205 176.600 -0.011 0.000 1.033 106 E CA 0.254 56.648 56.400 -0.010 0.000 0.886 106 E CB 0.425 30.118 29.700 -0.011 0.000 0.944 106 E HN 0.303 nan 8.360 nan 0.000 0.492 107 S N 0.563 116.256 115.700 -0.011 0.000 2.470 107 S HA -0.027 4.443 4.470 -0.000 0.000 0.225 107 S C 1.615 176.208 174.600 -0.011 0.000 1.006 107 S CA 0.570 58.763 58.200 -0.013 0.000 0.934 107 S CB 0.002 63.195 63.200 -0.011 0.000 0.778 107 S HN 0.218 nan 8.310 nan 0.000 0.517 108 N N 1.714 120.411 118.700 -0.006 0.000 2.148 108 N HA -0.082 4.658 4.740 -0.000 0.000 0.186 108 N C 1.974 177.485 175.510 0.001 0.000 1.031 108 N CA 1.090 54.139 53.050 -0.000 0.000 0.848 108 N CB -0.361 38.128 38.487 0.003 0.000 1.005 108 N HN 0.402 nan 8.380 nan 0.000 0.427 109 K N 1.448 121.847 120.400 -0.001 0.000 2.074 109 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 109 K C 1.854 178.452 176.600 -0.004 0.000 1.048 109 K CA 2.120 58.407 56.287 -0.000 0.000 0.926 109 K CB -0.531 31.968 32.500 -0.002 0.000 0.713 109 K HN 0.304 nan 8.250 nan 0.000 0.444 110 E N 1.587 121.780 120.200 -0.011 0.000 2.150 110 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 110 E C 1.792 178.373 176.600 -0.033 0.000 0.985 110 E CA 1.446 57.834 56.400 -0.020 0.000 0.814 110 E CB -0.824 28.863 29.700 -0.022 0.000 0.752 110 E HN 0.660 nan 8.360 nan 0.000 0.466 111 N N -0.730 117.951 118.700 -0.032 0.000 2.109 111 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 111 N C 2.274 177.763 175.510 -0.035 0.000 1.034 111 N CA 1.154 54.172 53.050 -0.054 0.000 0.846 111 N CB -0.087 38.383 38.487 -0.027 0.000 1.010 111 N HN 0.428 nan 8.380 nan 0.000 0.425 112 R N 1.645 122.159 120.500 0.023 0.000 2.075 112 R HA -0.119 4.221 4.340 -0.000 0.000 0.230 112 R C 1.746 178.084 176.300 0.064 0.000 1.140 112 R CA 1.464 57.607 56.100 0.073 0.000 0.928 112 R CB -0.385 29.947 30.300 0.053 0.000 0.834 112 R HN 0.216 nan 8.270 nan 0.000 0.429 113 E N -0.225 119.992 120.200 0.028 0.000 2.169 113 E HA -0.226 4.124 4.350 -0.000 0.000 0.202 113 E C 1.355 177.969 176.600 0.024 0.000 1.016 113 E CA 1.546 57.959 56.400 0.023 0.000 0.817 113 E CB -0.101 29.604 29.700 0.008 0.000 0.736 113 E HN 0.570 nan 8.360 nan 0.000 0.462 114 A N -0.404 122.417 122.820 0.002 0.000 2.379 114 A HA 0.002 4.322 4.320 -0.000 0.000 0.236 114 A C 1.077 178.674 177.584 0.022 0.000 1.272 114 A CA 0.077 52.109 52.037 -0.008 0.000 0.886 114 A CB 0.020 18.991 19.000 -0.049 0.000 0.962 114 A HN 0.136 nan 8.150 nan 0.000 0.504 115 H N -1.663 117.407 119.070 0.000 0.000 2.648 115 H HA 0.281 4.837 4.556 -0.000 0.000 0.265 115 H C 2.160 177.489 175.328 0.001 0.000 0.961 115 H CA 1.029 57.078 56.048 0.000 0.000 1.185 115 H CB 0.348 30.110 29.762 0.000 0.000 1.449 115 H HN 0.366 nan 8.280 nan 0.000 0.523 116 L N -0.089 121.205 121.223 0.117 0.000 2.034 116 L HA 0.293 4.633 4.340 -0.000 0.000 0.203 116 L C 2.768 179.669 176.870 0.052 0.000 1.074 116 L CA 1.823 56.700 54.840 0.061 0.000 0.748 116 L CB -1.803 40.281 42.059 0.041 0.000 0.905 116 L HN 0.404 nan 8.230 nan 0.000 0.439 117 A N -0.132 122.717 122.820 0.049 0.000 1.917 117 A HA -0.023 4.297 4.320 -0.000 0.000 0.219 117 A C 2.715 180.327 177.584 0.047 0.000 1.182 117 A CA 2.512 54.572 52.037 0.037 0.000 0.633 117 A CB -1.133 17.883 19.000 0.026 0.000 0.819 117 A HN 1.537 nan 8.150 nan 0.000 0.448 118 A N -1.083 121.783 122.820 0.078 0.000 2.178 118 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 118 A C 2.097 179.718 177.584 0.062 0.000 1.157 118 A CA 1.956 54.049 52.037 0.093 0.000 0.689 118 A CB -0.504 18.616 19.000 0.199 0.000 0.787 118 A HN 0.804 nan 8.150 nan 0.000 0.465 119 M N -1.608 118.020 119.600 0.046 0.000 2.429 119 M HA 0.230 4.710 4.480 -0.000 0.000 0.265 119 M C 1.671 177.983 176.300 0.020 0.000 1.120 119 M CA 1.319 56.631 55.300 0.021 0.000 1.173 119 M CB -0.156 32.449 32.600 0.009 0.000 1.343 119 M HN 0.197 nan 8.290 nan 0.000 0.464 120 L N 0.267 121.504 121.223 0.023 0.000 2.072 120 L HA -0.078 4.262 4.340 -0.000 0.000 0.205 120 L C 2.321 179.203 176.870 0.019 0.000 1.079 120 L CA 1.499 56.350 54.840 0.019 0.000 0.752 120 L CB -0.496 41.574 42.059 0.018 0.000 0.906 120 L HN 0.432 nan 8.230 nan 0.000 0.436 121 E N -0.077 120.136 120.200 0.022 0.000 2.472 121 E HA -0.229 4.121 4.350 -0.000 0.000 0.200 121 E C 2.098 178.710 176.600 0.021 0.000 1.046 121 E CA 0.432 56.844 56.400 0.020 0.000 0.871 121 E CB 0.147 29.859 29.700 0.020 0.000 0.806 121 E HN 0.193 nan 8.360 nan 0.000 0.533 122 R N -0.696 119.816 120.500 0.021 0.000 2.200 122 R HA 0.077 4.417 4.340 -0.000 0.000 0.208 122 R C 1.727 178.042 176.300 0.024 0.000 1.033 122 R CA 0.422 56.533 56.100 0.020 0.000 1.000 122 R CB 0.165 30.475 30.300 0.016 0.000 0.906 122 R HN 0.217 nan 8.270 nan 0.000 0.462 123 L N -0.119 121.117 121.223 0.023 0.000 2.102 123 L HA -0.010 4.329 4.340 -0.000 0.000 0.202 123 L C 2.154 179.041 176.870 0.028 0.000 1.076 123 L CA 0.932 55.786 54.840 0.024 0.000 0.761 123 L CB -0.250 41.819 42.059 0.018 0.000 0.921 123 L HN 0.170 nan 8.230 nan 0.000 0.444 124 Q N -0.136 119.679 119.800 0.025 0.000 2.585 124 Q HA -0.223 4.117 4.340 -0.000 0.000 0.219 124 Q C 1.499 177.521 176.000 0.037 0.000 0.984 124 Q CA 0.990 56.808 55.803 0.026 0.000 0.915 124 Q CB 0.159 28.909 28.738 0.020 0.000 0.967 124 Q HN 0.484 nan 8.270 nan 0.000 0.530 125 E N -0.768 119.459 120.200 0.045 0.000 2.453 125 E HA 0.003 4.353 4.350 -0.000 0.000 0.211 125 E C 0.875 177.533 176.600 0.097 0.000 0.897 125 E CA 0.136 56.569 56.400 0.055 0.000 1.063 125 E CB 0.542 30.260 29.700 0.030 0.000 1.080 125 E HN -0.021 nan 8.360 nan 0.000 0.512 126 K N 0.532 120.991 120.400 0.099 0.000 2.404 126 K HA 0.022 4.342 4.320 -0.000 0.000 0.194 126 K C 0.925 177.590 176.600 0.108 0.000 1.023 126 K CA 0.378 56.765 56.287 0.166 0.000 1.094 126 K CB 0.496 33.062 32.500 0.110 0.000 0.841 126 K HN -0.053 nan 8.250 nan 0.000 0.523 127 D N -0.128 120.311 120.400 0.065 0.000 2.414 127 D HA -0.006 4.634 4.640 -0.000 0.000 0.237 127 D C 1.365 177.674 176.300 0.015 0.000 0.975 127 D CA 0.968 54.980 54.000 0.021 0.000 0.917 127 D CB 0.221 41.030 40.800 0.015 0.000 1.061 127 D HN 0.051 nan 8.370 nan 0.000 0.480 128 K N 0.586 121.010 120.400 0.040 0.000 2.589 128 K HA 0.001 4.321 4.320 -0.000 0.000 0.204 128 K C 1.133 177.782 176.600 0.083 0.000 1.029 128 K CA 0.788 57.099 56.287 0.041 0.000 1.177 128 K CB -1.015 31.506 32.500 0.035 0.000 0.902 128 K HN 0.422 nan 8.250 nan 0.000 0.501 129 H N -2.645 116.426 119.070 0.001 0.000 2.657 129 H HA 0.454 5.010 4.556 -0.000 0.000 0.262 129 H C 2.040 177.369 175.328 0.001 0.000 0.965 129 H CA 1.051 57.100 56.048 0.001 0.000 1.184 129 H CB 0.379 30.142 29.762 0.001 0.000 1.443 129 H HN 0.182 nan 8.280 nan 0.000 0.462 130 A N 1.094 123.646 122.820 -0.447 0.000 1.933 130 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 130 A C 2.374 179.846 177.584 -0.186 0.000 1.175 130 A CA 2.227 54.036 52.037 -0.381 0.000 0.628 130 A CB -1.278 17.593 19.000 -0.216 0.000 0.814 130 A HN 0.714 nan 8.150 nan 0.000 0.444 131 E N -0.834 119.303 120.200 -0.106 0.000 2.031 131 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 131 E C 1.957 178.531 176.600 -0.044 0.000 0.994 131 E CA 2.258 58.625 56.400 -0.055 0.000 0.800 131 E CB -1.374 28.311 29.700 -0.025 0.000 0.752 131 E HN 0.924 nan 8.360 nan 0.000 0.447 132 E N 0.175 120.358 120.200 -0.029 0.000 2.478 132 E HA 0.188 4.538 4.350 -0.000 0.000 0.198 132 E C 1.900 178.497 176.600 -0.005 0.000 1.046 132 E CA 1.076 57.476 56.400 -0.000 0.000 0.870 132 E CB -0.575 29.146 29.700 0.035 0.000 0.818 132 E HN 1.032 nan 8.360 nan 0.000 0.527 133 V N -3.212 116.672 119.914 -0.050 0.000 3.170 133 V HA 0.556 4.676 4.120 -0.000 0.000 0.354 133 V C 1.280 177.348 176.094 -0.044 0.000 1.350 133 V CA -0.001 62.274 62.300 -0.042 0.000 1.244 133 V CB 0.081 31.870 31.823 -0.057 0.000 1.222 133 V HN 0.239 nan 8.190 nan 0.000 0.478 134 R N 0.370 120.848 120.500 -0.037 0.000 2.470 134 R HA 0.376 4.716 4.340 -0.000 0.000 0.210 134 R C 2.220 178.511 176.300 -0.015 0.000 0.873 134 R CA 0.907 56.991 56.100 -0.026 0.000 1.015 134 R CB -0.133 30.149 30.300 -0.030 0.000 1.348 134 R HN 0.377 nan 8.270 nan 0.000 0.650 135 K N 1.101 121.493 120.400 -0.013 0.000 2.519 135 K HA -0.091 4.229 4.320 -0.000 0.000 0.196 135 K C 1.261 177.860 176.600 -0.002 0.000 1.041 135 K CA 1.913 58.197 56.287 -0.006 0.000 0.954 135 K CB -0.930 31.567 32.500 -0.003 0.000 0.774 135 K HN 0.393 nan 8.250 nan 0.000 0.480 136 N N -1.301 117.398 118.700 -0.002 0.000 2.294 136 N HA 0.019 4.759 4.740 -0.000 0.000 0.186 136 N C 1.837 177.348 175.510 0.001 0.000 1.107 136 N CA 1.205 54.257 53.050 0.003 0.000 0.884 136 N CB 0.273 38.767 38.487 0.011 0.000 1.030 136 N HN 0.326 nan 8.380 nan 0.000 0.482 137 K N 0.491 120.889 120.400 -0.004 0.000 2.021 137 K HA 0.163 4.483 4.320 -0.000 0.000 0.205 137 K C 1.788 178.386 176.600 -0.003 0.000 1.047 137 K CA 1.561 57.846 56.287 -0.004 0.000 0.943 137 K CB -1.862 30.633 32.500 -0.009 0.000 0.725 137 K HN 0.537 nan 8.250 nan 0.000 0.439 138 E N 0.082 120.279 120.200 -0.005 0.000 2.651 138 E HA 0.495 4.844 4.350 -0.000 0.000 0.236 138 E C 0.629 177.228 176.600 -0.002 0.000 1.422 138 E CA 0.739 57.136 56.400 -0.003 0.000 1.534 138 E CB -1.556 28.141 29.700 -0.005 0.000 1.381 138 E HN 1.449 nan 8.360 nan 0.000 0.435 139 L N -3.057 118.166 121.223 -0.000 0.000 3.722 139 L HA 0.700 5.040 4.340 -0.000 0.000 0.383 139 L C 0.416 177.287 176.870 0.002 0.000 1.308 139 L CA 0.635 55.476 54.840 0.001 0.000 1.117 139 L CB -0.958 41.103 42.059 0.002 0.000 1.361 139 L HN 0.811 nan 8.230 nan 0.000 0.591 140 K N 0.000 120.401 120.400 0.001 0.000 2.780 140 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 140 K CA 0.000 56.288 56.287 0.002 0.000 0.838 140 K CB 0.000 32.502 32.500 0.003 0.000 1.064 140 K HN 0.000 nan 8.250 nan 0.000 0.543