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 1uux_1_A DATA FIRST_RESID 3 DATA SEQUENCE GPEYKVAILT VSDTVSAGAG PDRSGPRAVS VVDSSSEKLG GAKVVATAVV DATA SEQUENCE PDEVERIKDI LQKWSDVDEM DLILTLGGTG FTPRDVTPEA TKKVIERETP DATA SEQUENCE GLLFVMMQES LKITPFAMLS RSAAGIRGST LIINMPGNPN AVAECMEALL DATA SEQUENCE PALKHALKQI A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.865 174.900 -0.058 0.000 0.946 3 G CA 0.000 45.073 45.100 -0.045 0.000 0.502 4 P HA 0.422 nan 4.420 nan 0.000 0.276 4 P C 0.416 177.635 177.300 -0.135 0.000 1.261 4 P CA -0.322 62.731 63.100 -0.077 0.000 0.800 4 P CB 1.994 33.666 31.700 -0.047 0.000 1.066 5 E N 0.028 120.097 120.200 -0.218 0.000 2.077 5 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 5 E C -0.285 175.957 176.600 -0.596 0.000 0.989 5 E CA 1.401 57.528 56.400 -0.456 0.000 0.800 5 E CB -0.334 28.993 29.700 -0.622 0.000 0.746 5 E HN 0.550 nan 8.360 nan 0.000 0.452 6 Y N -0.288 119.989 120.300 -0.037 0.000 2.361 6 Y HA 0.411 4.961 4.550 0.000 0.000 0.337 6 Y C -0.455 175.414 175.900 -0.052 0.000 0.965 6 Y CA -1.237 56.839 58.100 -0.040 0.000 1.091 6 Y CB 1.872 40.309 38.460 -0.038 0.000 1.182 6 Y HN -0.345 nan 8.280 nan 0.000 0.450 7 K N 3.233 123.687 120.400 0.090 0.000 2.248 7 K HA 0.532 4.852 4.320 -0.000 0.000 0.281 7 K C -1.010 175.571 176.600 -0.032 0.000 1.054 7 K CA -0.513 55.771 56.287 -0.006 0.000 0.903 7 K CB 1.273 33.745 32.500 -0.047 0.000 1.077 7 K HN 0.340 nan 8.250 nan 0.000 0.474 8 V N 2.145 122.020 119.914 -0.064 0.000 2.513 8 V HA 0.666 4.786 4.120 -0.000 0.000 0.299 8 V C -0.350 175.629 176.094 -0.193 0.000 1.035 8 V CA -0.896 61.350 62.300 -0.090 0.000 0.889 8 V CB 1.595 33.390 31.823 -0.045 0.000 0.988 8 V HN 0.879 nan 8.190 nan 0.000 0.440 9 A N 5.362 128.027 122.820 -0.260 0.000 2.386 9 A HA 0.905 5.225 4.320 -0.000 0.000 0.311 9 A C -1.111 176.369 177.584 -0.173 0.000 1.068 9 A CA -0.545 51.203 52.037 -0.481 0.000 0.743 9 A CB 1.279 19.529 19.000 -1.250 0.000 1.258 9 A HN 0.596 nan 8.150 nan 0.000 0.429 10 I N 2.580 123.123 120.570 -0.045 0.000 2.418 10 I HA 0.340 4.510 4.170 -0.000 0.000 0.287 10 I C -0.993 175.321 176.117 0.328 0.000 1.008 10 I CA -0.500 60.882 61.300 0.137 0.000 1.104 10 I CB 1.235 39.277 38.000 0.070 0.000 1.264 10 I HN 0.556 nan 8.210 nan 0.000 0.438 11 L N 6.567 127.993 121.223 0.338 0.000 2.276 11 L HA 0.468 4.808 4.340 -0.000 0.000 0.286 11 L C 0.106 177.045 176.870 0.114 0.000 1.024 11 L CA 0.221 55.203 54.840 0.236 0.000 0.826 11 L CB 1.319 43.452 42.059 0.123 0.000 1.211 11 L HN 0.537 nan 8.230 nan 0.000 0.422 12 T N 4.561 119.168 114.554 0.087 0.000 2.780 12 T HA 0.440 4.790 4.350 -0.000 0.000 0.294 12 T C -0.297 174.417 174.700 0.024 0.000 0.949 12 T CA -0.234 61.897 62.100 0.051 0.000 1.074 12 T CB 0.844 69.741 68.868 0.047 0.000 0.910 12 T HN 0.327 nan 8.240 nan 0.000 0.501 13 V N 3.675 123.599 119.914 0.017 0.000 2.334 13 V HA 0.696 4.816 4.120 -0.000 0.000 0.281 13 V C 0.021 176.118 176.094 0.005 0.000 1.016 13 V CA -0.502 61.799 62.300 0.002 0.000 0.832 13 V CB 1.200 33.023 31.823 -0.000 0.000 0.999 13 V HN 0.913 nan 8.190 nan 0.000 0.439 14 S N 2.764 118.464 115.700 0.000 0.000 2.584 14 S HA 0.253 4.723 4.470 -0.000 0.000 0.282 14 S C 0.272 174.871 174.600 -0.002 0.000 1.138 14 S CA -0.604 57.597 58.200 0.002 0.000 0.987 14 S CB 1.475 64.678 63.200 0.006 0.000 1.137 14 S HN 0.706 nan 8.310 nan 0.000 0.457 15 D N 3.011 123.409 120.400 -0.003 0.000 2.116 15 D HA -0.087 4.553 4.640 -0.000 0.000 0.193 15 D C 1.781 178.079 176.300 -0.003 0.000 0.998 15 D CA 1.974 55.971 54.000 -0.005 0.000 0.836 15 D CB -0.206 40.591 40.800 -0.004 0.000 0.951 15 D HN 0.659 nan 8.370 nan 0.000 0.449 16 T N 0.438 114.991 114.554 -0.002 0.000 2.674 16 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 16 T C 2.252 176.953 174.700 0.001 0.000 1.039 16 T CA 1.169 63.268 62.100 -0.001 0.000 1.150 16 T CB -0.389 68.479 68.868 -0.001 0.000 0.864 16 T HN -0.029 nan 8.240 nan 0.000 0.427 17 V N 1.153 121.069 119.914 0.003 0.000 2.343 17 V HA -0.142 3.978 4.120 -0.000 0.000 0.247 17 V C 2.687 178.783 176.094 0.004 0.000 1.051 17 V CA 1.874 64.177 62.300 0.005 0.000 1.036 17 V CB -0.839 30.990 31.823 0.009 0.000 0.654 17 V HN 0.475 nan 8.190 nan 0.000 0.451 18 S N 0.045 115.746 115.700 0.001 0.000 2.399 18 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 18 S C 1.927 176.526 174.600 -0.002 0.000 1.022 18 S CA 1.369 59.569 58.200 -0.001 0.000 0.983 18 S CB -0.266 62.930 63.200 -0.007 0.000 0.803 18 S HN 0.622 nan 8.310 nan 0.000 0.480 19 A N -0.251 122.568 122.820 -0.002 0.000 2.238 19 A HA 0.473 4.793 4.320 -0.000 0.000 0.208 19 A C 1.617 179.200 177.584 -0.000 0.000 1.177 19 A CA 0.883 52.919 52.037 -0.002 0.000 0.804 19 A CB -1.006 17.992 19.000 -0.003 0.000 0.823 19 A HN 1.301 nan 8.150 nan 0.000 0.482 20 G N -1.964 106.837 108.800 0.001 0.000 2.160 20 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.251 20 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.251 20 G C 0.885 175.786 174.900 0.002 0.000 1.008 20 G CA 0.648 45.749 45.100 0.003 0.000 0.724 20 G HN 1.413 nan 8.290 nan 0.000 0.514 21 A N -0.937 121.883 122.820 0.001 0.000 2.178 21 A HA 0.682 5.002 4.320 -0.000 0.000 0.211 21 A C 1.460 179.044 177.584 0.000 0.000 1.157 21 A CA 1.576 53.613 52.037 -0.000 0.000 0.780 21 A CB 0.258 19.257 19.000 -0.001 0.000 0.828 21 A HN 2.065 nan 8.150 nan 0.000 0.476 22 G N -0.860 107.941 108.800 0.002 0.000 2.623 22 G HA2 0.533 4.493 3.960 -0.000 0.000 0.290 22 G HA3 0.533 4.493 3.960 -0.000 0.000 0.290 22 G C -3.405 171.498 174.900 0.004 0.000 1.437 22 G CA -0.818 44.283 45.100 0.002 0.000 0.798 22 G HN -0.009 nan 8.290 nan 0.000 0.488 23 P HA 0.325 nan 4.420 nan 0.000 0.278 23 P C -1.195 176.111 177.300 0.009 0.000 1.266 23 P CA -0.411 62.694 63.100 0.008 0.000 0.807 23 P CB 1.513 33.217 31.700 0.007 0.000 1.094 24 D N 0.564 120.972 120.400 0.013 0.000 2.336 24 D HA 0.085 4.725 4.640 -0.000 0.000 0.249 24 D C 0.890 177.199 176.300 0.014 0.000 1.213 24 D CA 0.009 54.019 54.000 0.016 0.000 0.870 24 D CB 0.388 41.201 40.800 0.022 0.000 1.076 24 D HN 0.191 nan 8.370 nan 0.000 0.483 25 R N 1.847 122.354 120.500 0.012 0.000 2.265 25 R HA 0.092 4.432 4.340 -0.000 0.000 0.194 25 R C 1.633 177.941 176.300 0.013 0.000 0.931 25 R CA 0.073 56.180 56.100 0.011 0.000 1.032 25 R CB 0.396 30.701 30.300 0.007 0.000 0.980 25 R HN 0.271 nan 8.270 nan 0.000 0.497 26 S N 0.283 115.993 115.700 0.017 0.000 2.387 26 S HA 0.005 4.475 4.470 -0.000 0.000 0.221 26 S C 2.023 176.638 174.600 0.024 0.000 1.041 26 S CA 0.915 59.127 58.200 0.020 0.000 0.959 26 S CB -0.261 62.952 63.200 0.022 0.000 0.843 26 S HN 0.502 nan 8.310 nan 0.000 0.488 27 G N 3.562 112.380 108.800 0.029 0.000 2.553 27 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 27 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 27 G C -0.547 174.368 174.900 0.026 0.000 1.195 27 G CA 1.281 46.401 45.100 0.034 0.000 0.779 27 G HN 0.460 nan 8.290 nan 0.000 0.577 28 P HA -0.094 nan 4.420 nan 0.000 0.218 28 P C 1.575 178.883 177.300 0.014 0.000 1.148 28 P CA 0.952 64.062 63.100 0.016 0.000 0.822 28 P CB -0.030 31.678 31.700 0.013 0.000 0.784 29 R N 0.224 120.732 120.500 0.014 0.000 2.092 29 R HA 0.040 4.380 4.340 -0.000 0.000 0.231 29 R C 2.454 178.762 176.300 0.014 0.000 1.119 29 R CA 1.478 57.585 56.100 0.013 0.000 0.970 29 R CB -2.041 28.267 30.300 0.013 0.000 0.864 29 R HN 0.184 nan 8.270 nan 0.000 0.440 30 A N 0.568 123.398 122.820 0.017 0.000 1.902 30 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 30 A C 2.436 180.027 177.584 0.012 0.000 1.181 30 A CA 1.606 53.654 52.037 0.018 0.000 0.623 30 A CB -0.619 18.396 19.000 0.026 0.000 0.818 30 A HN 0.084 nan 8.150 nan 0.000 0.443 31 V N -0.016 119.905 119.914 0.011 0.000 2.295 31 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 31 V C 2.794 178.890 176.094 0.003 0.000 1.049 31 V CA 2.367 64.670 62.300 0.004 0.000 1.024 31 V CB -0.913 30.913 31.823 0.004 0.000 0.648 31 V HN 0.559 nan 8.190 nan 0.000 0.447 32 S N 0.505 116.208 115.700 0.006 0.000 2.368 32 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 32 S C 2.102 176.705 174.600 0.005 0.000 1.030 32 S CA 1.733 59.936 58.200 0.005 0.000 0.999 32 S CB -0.405 62.799 63.200 0.006 0.000 0.844 32 S HN 0.621 nan 8.310 nan 0.000 0.459 33 V N 0.128 120.046 119.914 0.007 0.000 2.358 33 V HA -0.080 4.040 4.120 -0.000 0.000 0.246 33 V C 2.047 178.144 176.094 0.005 0.000 1.047 33 V CA 1.489 63.792 62.300 0.007 0.000 1.035 33 V CB -1.198 30.631 31.823 0.009 0.000 0.658 33 V HN 0.335 nan 8.190 nan 0.000 0.452 34 V N 1.696 121.612 119.914 0.004 0.000 2.295 34 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 34 V C 2.564 178.660 176.094 0.003 0.000 1.049 34 V CA 2.697 64.998 62.300 0.002 0.000 1.024 34 V CB -0.997 30.825 31.823 -0.002 0.000 0.648 34 V HN 0.761 nan 8.190 nan 0.000 0.447 35 D N 0.783 121.183 120.400 0.001 0.000 2.104 35 D HA -0.207 4.433 4.640 -0.000 0.000 0.194 35 D C 2.191 178.492 176.300 0.002 0.000 0.994 35 D CA 1.828 55.828 54.000 0.000 0.000 0.830 35 D CB -0.157 40.642 40.800 -0.001 0.000 0.959 35 D HN 0.526 nan 8.370 nan 0.000 0.452 36 S N -1.421 114.281 115.700 0.003 0.000 2.481 36 S HA 0.001 4.471 4.470 -0.000 0.000 0.231 36 S C 1.527 176.130 174.600 0.004 0.000 0.996 36 S CA 0.618 58.820 58.200 0.003 0.000 0.942 36 S CB 0.048 63.250 63.200 0.004 0.000 0.768 36 S HN 0.121 nan 8.310 nan 0.000 0.520 37 S N 1.573 117.275 115.700 0.005 0.000 2.575 37 S HA 0.209 4.679 4.470 -0.000 0.000 0.237 37 S C 1.666 176.271 174.600 0.008 0.000 0.975 37 S CA 0.177 58.380 58.200 0.005 0.000 0.960 37 S CB 0.230 63.432 63.200 0.003 0.000 0.822 37 S HN 0.765 nan 8.310 nan 0.000 0.472 38 S N 2.355 118.060 115.700 0.009 0.000 2.370 38 S HA -0.177 4.293 4.470 -0.000 0.000 0.226 38 S C 1.661 176.274 174.600 0.021 0.000 1.033 38 S CA 1.047 59.257 58.200 0.017 0.000 1.011 38 S CB -0.340 62.866 63.200 0.011 0.000 0.852 38 S HN 0.579 nan 8.310 nan 0.000 0.457 39 E N 1.402 121.609 120.200 0.012 0.000 2.072 39 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 39 E C 1.993 178.599 176.600 0.008 0.000 0.982 39 E CA 0.881 57.287 56.400 0.010 0.000 0.803 39 E CB -0.055 29.648 29.700 0.004 0.000 0.755 39 E HN 0.575 nan 8.360 nan 0.000 0.453 40 K N 0.117 120.519 120.400 0.004 0.000 2.209 40 K HA -0.092 4.228 4.320 -0.000 0.000 0.204 40 K C 1.819 178.410 176.600 -0.016 0.000 1.048 40 K CA 0.740 57.025 56.287 -0.004 0.000 0.940 40 K CB 0.032 32.531 32.500 -0.001 0.000 0.729 40 K HN 0.180 nan 8.250 nan 0.000 0.451 41 L N -0.460 120.763 121.223 -0.000 0.000 2.591 41 L HA 0.110 4.450 4.340 -0.000 0.000 0.228 41 L C 0.933 177.843 176.870 0.067 0.000 1.133 41 L CA 0.239 55.076 54.840 -0.005 0.000 0.880 41 L CB 0.196 42.258 42.059 0.005 0.000 1.033 41 L HN 0.460 nan 8.230 nan 0.000 0.450 42 G N -0.300 108.551 108.800 0.085 0.000 2.141 42 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.231 42 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.231 42 G C 0.657 175.633 174.900 0.127 0.000 0.984 42 G CA -0.107 45.085 45.100 0.153 0.000 0.660 42 G HN 0.693 nan 8.290 nan 0.000 0.525 43 G N -1.558 107.298 108.800 0.093 0.000 2.754 43 G HA2 0.453 4.413 3.960 -0.000 0.000 0.215 43 G HA3 0.453 4.413 3.960 -0.000 0.000 0.215 43 G C 0.246 175.186 174.900 0.068 0.000 1.121 43 G CA 0.862 45.977 45.100 0.024 0.000 0.954 43 G HN 2.174 nan 8.290 nan 0.000 0.511 44 A N 0.262 123.152 122.820 0.115 0.000 2.312 44 A HA 0.935 5.255 4.320 -0.000 0.000 0.328 44 A C 0.203 177.812 177.584 0.041 0.000 1.158 44 A CA -0.037 52.072 52.037 0.121 0.000 0.821 44 A CB 1.498 20.567 19.000 0.115 0.000 1.170 44 A HN 0.994 nan 8.150 nan 0.000 0.490 45 K N 1.775 122.188 120.400 0.021 0.000 2.501 45 K HA 0.530 4.850 4.320 -0.000 0.000 0.252 45 K C -1.683 174.902 176.600 -0.026 0.000 0.934 45 K CA -0.594 55.688 56.287 -0.007 0.000 0.797 45 K CB 2.028 34.517 32.500 -0.018 0.000 1.270 45 K HN 0.421 nan 8.250 nan 0.000 0.431 46 V N 5.201 125.094 119.914 -0.034 0.000 2.439 46 V HA 0.022 4.142 4.120 -0.000 0.000 0.271 46 V C 1.114 177.164 176.094 -0.073 0.000 1.040 46 V CA -0.086 62.178 62.300 -0.059 0.000 1.002 46 V CB 0.783 32.579 31.823 -0.045 0.000 1.000 46 V HN 0.707 nan 8.190 nan 0.000 0.477 47 V N 2.093 121.939 119.914 -0.112 0.000 3.644 47 V HA 0.745 4.865 4.120 -0.000 0.000 0.267 47 V C 0.616 176.629 176.094 -0.137 0.000 1.277 47 V CA 0.665 62.898 62.300 -0.112 0.000 1.096 47 V CB 0.057 31.811 31.823 -0.116 0.000 0.828 47 V HN 0.905 nan 8.190 nan 0.000 0.446 48 A N 0.514 123.219 122.820 -0.192 0.000 2.555 48 A HA 0.743 5.063 4.320 -0.000 0.000 0.297 48 A C -0.290 177.197 177.584 -0.163 0.000 1.060 48 A CA 0.230 52.151 52.037 -0.195 0.000 0.710 48 A CB 1.283 20.062 19.000 -0.369 0.000 1.282 48 A HN 0.738 nan 8.150 nan 0.000 0.399 49 T N -0.976 113.589 114.554 0.018 0.000 2.916 49 T HA 1.011 5.361 4.350 -0.000 0.000 0.292 49 T C -0.237 174.642 174.700 0.298 0.000 1.064 49 T CA -0.161 62.030 62.100 0.151 0.000 1.011 49 T CB 1.834 70.758 68.868 0.094 0.000 1.152 49 T HN 2.467 nan 8.240 nan 0.000 0.510 50 A N 0.542 123.567 122.820 0.341 0.000 2.610 50 A HA 0.745 5.065 4.320 -0.000 0.000 0.291 50 A C -1.528 176.125 177.584 0.114 0.000 1.086 50 A CA -0.816 51.352 52.037 0.218 0.000 0.677 50 A CB 1.493 20.619 19.000 0.210 0.000 1.278 50 A HN 1.076 nan 8.150 nan 0.000 0.414 51 V N 0.823 120.766 119.914 0.048 0.000 2.588 51 V HA 0.720 4.840 4.120 -0.000 0.000 0.304 51 V C -0.235 175.849 176.094 -0.017 0.000 1.042 51 V CA -0.402 61.910 62.300 0.019 0.000 0.877 51 V CB 1.420 33.257 31.823 0.022 0.000 0.996 51 V HN 1.452 nan 8.190 nan 0.000 0.425 52 V N 2.734 122.630 119.914 -0.031 0.000 3.040 52 V HA 0.809 4.929 4.120 -0.000 0.000 0.312 52 V C -2.705 173.371 176.094 -0.030 0.000 1.115 52 V CA -2.487 59.785 62.300 -0.047 0.000 0.998 52 V CB 2.260 34.034 31.823 -0.082 0.000 1.042 52 V HN 0.664 nan 8.190 nan 0.000 0.433 53 P HA 0.211 nan 4.420 nan 0.000 0.275 53 P C -0.663 176.624 177.300 -0.022 0.000 1.266 53 P CA -0.152 62.936 63.100 -0.020 0.000 0.793 53 P CB 0.550 32.239 31.700 -0.019 0.000 1.074 54 D N 1.132 121.523 120.400 -0.015 0.000 2.600 54 D HA 0.092 4.732 4.640 -0.000 0.000 0.226 54 D C -0.136 176.154 176.300 -0.017 0.000 1.119 54 D CA 0.803 54.795 54.000 -0.013 0.000 1.051 54 D CB -0.164 40.632 40.800 -0.006 0.000 1.106 54 D HN 0.345 nan 8.370 nan 0.000 0.491 55 E N 0.233 120.419 120.200 -0.023 0.000 2.265 55 E HA 0.131 4.481 4.350 -0.000 0.000 0.262 55 E C 0.920 177.502 176.600 -0.031 0.000 0.889 55 E CA -0.568 55.816 56.400 -0.025 0.000 0.789 55 E CB 2.377 32.061 29.700 -0.027 0.000 1.221 55 E HN -0.119 nan 8.360 nan 0.000 0.414 56 V N 2.721 122.619 119.914 -0.027 0.000 2.332 56 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 56 V C 2.199 178.271 176.094 -0.036 0.000 1.055 56 V CA 2.473 64.756 62.300 -0.029 0.000 1.038 56 V CB -0.277 31.532 31.823 -0.024 0.000 0.651 56 V HN 0.755 nan 8.190 nan 0.000 0.450 57 E N -0.262 119.918 120.200 -0.034 0.000 2.110 57 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 57 E C 2.459 179.028 176.600 -0.052 0.000 0.988 57 E CA 0.963 57.340 56.400 -0.038 0.000 0.804 57 E CB -0.002 29.679 29.700 -0.032 0.000 0.745 57 E HN 0.396 nan 8.360 nan 0.000 0.458 58 R N 0.229 120.696 120.500 -0.055 0.000 2.075 58 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 58 R C 2.432 178.670 176.300 -0.102 0.000 1.126 58 R CA 1.083 57.138 56.100 -0.074 0.000 0.963 58 R CB -0.515 29.746 30.300 -0.065 0.000 0.858 58 R HN 0.366 nan 8.270 nan 0.000 0.435 59 I N 1.021 121.539 120.570 -0.087 0.000 2.163 59 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 59 I C 2.327 178.381 176.117 -0.105 0.000 1.081 59 I CA 1.414 62.654 61.300 -0.099 0.000 1.353 59 I CB -0.294 37.669 38.000 -0.063 0.000 1.054 59 I HN 0.083 nan 8.210 nan 0.000 0.407 60 K N 0.616 120.972 120.400 -0.074 0.000 2.044 60 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 60 K C 1.771 178.322 176.600 -0.081 0.000 1.049 60 K CA 1.861 58.111 56.287 -0.062 0.000 0.927 60 K CB -0.276 32.199 32.500 -0.042 0.000 0.713 60 K HN 0.270 nan 8.250 nan 0.000 0.443 61 D N 0.774 121.117 120.400 -0.094 0.000 2.117 61 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 61 D C 1.830 178.032 176.300 -0.164 0.000 0.987 61 D CA 0.831 54.770 54.000 -0.101 0.000 0.829 61 D CB -0.110 40.636 40.800 -0.091 0.000 0.961 61 D HN 0.155 nan 8.370 nan 0.000 0.460 62 I N 0.194 120.609 120.570 -0.258 0.000 2.353 62 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 62 I C 2.068 177.915 176.117 -0.450 0.000 1.119 62 I CA 0.704 61.710 61.300 -0.490 0.000 1.417 62 I CB 0.144 37.722 38.000 -0.703 0.000 1.078 62 I HN -0.068 nan 8.210 nan 0.000 0.421 63 L N -0.007 121.072 121.223 -0.239 0.000 2.046 63 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 63 L C 2.556 179.430 176.870 0.006 0.000 1.077 63 L CA 1.471 56.272 54.840 -0.064 0.000 0.747 63 L CB -0.711 41.333 42.059 -0.025 0.000 0.896 63 L HN 0.326 nan 8.230 nan 0.000 0.432 64 Q N -0.155 119.629 119.800 -0.027 0.000 2.079 64 Q HA -0.237 4.103 4.340 -0.000 0.000 0.200 64 Q C 2.259 178.279 176.000 0.033 0.000 0.974 64 Q CA 1.483 57.290 55.803 0.007 0.000 0.840 64 Q CB -0.080 28.651 28.738 -0.011 0.000 0.898 64 Q HN 0.340 nan 8.270 nan 0.000 0.430 65 K N -0.106 120.295 120.400 0.001 0.000 2.026 65 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 65 K C 1.688 178.412 176.600 0.206 0.000 1.048 65 K CA 1.276 57.596 56.287 0.055 0.000 0.929 65 K CB -0.030 32.463 32.500 -0.011 0.000 0.713 65 K HN 0.231 nan 8.250 nan 0.000 0.439 66 W N 1.130 122.435 121.300 0.009 0.000 2.388 66 W HA -0.023 4.637 4.660 -0.000 0.000 0.294 66 W C 2.384 178.910 176.519 0.012 0.000 1.212 66 W CA 0.732 58.084 57.345 0.010 0.000 1.271 66 W CB -0.824 28.642 29.460 0.011 0.000 1.126 66 W HN 0.113 nan 8.180 nan 0.000 0.535 67 S N -0.218 115.622 115.700 0.233 0.000 2.362 67 S HA -0.115 4.355 4.470 -0.000 0.000 0.221 67 S C 1.245 175.902 174.600 0.096 0.000 1.032 67 S CA 1.482 59.763 58.200 0.135 0.000 0.973 67 S CB -0.214 63.047 63.200 0.102 0.000 0.849 67 S HN 0.107 nan 8.310 nan 0.000 0.465 68 D N 0.349 120.802 120.400 0.088 0.000 2.240 68 D HA 0.113 4.753 4.640 -0.000 0.000 0.206 68 D C 1.769 178.105 176.300 0.061 0.000 0.963 68 D CA 0.545 54.582 54.000 0.061 0.000 0.863 68 D CB 0.051 40.879 40.800 0.047 0.000 0.973 68 D HN 0.225 nan 8.370 nan 0.000 0.501 69 V N 0.590 120.551 119.914 0.080 0.000 2.743 69 V HA 0.002 4.122 4.120 -0.000 0.000 0.237 69 V C 1.216 177.355 176.094 0.075 0.000 1.113 69 V CA 0.744 63.087 62.300 0.071 0.000 1.141 69 V CB 0.143 32.010 31.823 0.074 0.000 0.873 69 V HN -0.056 nan 8.190 nan 0.000 0.486 70 D N 0.249 120.715 120.400 0.110 0.000 2.355 70 D HA 0.024 4.664 4.640 -0.000 0.000 0.218 70 D C 0.605 176.924 176.300 0.031 0.000 1.004 70 D CA 0.347 54.395 54.000 0.079 0.000 0.880 70 D CB 0.043 40.915 40.800 0.121 0.000 0.911 70 D HN 0.639 nan 8.370 nan 0.000 0.528 71 E N -0.266 119.961 120.200 0.046 0.000 2.694 71 E HA -0.178 4.172 4.350 -0.000 0.000 0.272 71 E C -0.087 176.517 176.600 0.007 0.000 1.040 71 E CA 0.177 56.594 56.400 0.028 0.000 0.809 71 E CB -1.353 28.357 29.700 0.017 0.000 1.389 71 E HN 0.235 nan 8.360 nan 0.000 0.413 72 M N 0.872 120.469 119.600 -0.005 0.000 2.248 72 M HA 0.036 4.516 4.480 -0.000 0.000 0.337 72 M C 1.260 177.567 176.300 0.012 0.000 1.121 72 M CA 0.807 56.082 55.300 -0.042 0.000 1.155 72 M CB 0.170 32.711 32.600 -0.099 0.000 1.514 72 M HN 0.018 nan 8.290 nan 0.000 0.452 73 D N 0.855 121.265 120.400 0.016 0.000 2.324 73 D HA 0.152 4.792 4.640 -0.000 0.000 0.212 73 D C -0.092 176.213 176.300 0.009 0.000 0.984 73 D CA 0.570 54.597 54.000 0.045 0.000 0.885 73 D CB 0.585 41.462 40.800 0.129 0.000 0.996 73 D HN 0.291 nan 8.370 nan 0.000 0.505 74 L N 1.071 122.290 121.223 -0.007 0.000 2.438 74 L HA 0.437 4.777 4.340 -0.000 0.000 0.270 74 L C -1.584 175.287 176.870 0.001 0.000 0.972 74 L CA -0.543 54.289 54.840 -0.013 0.000 0.831 74 L CB 2.032 44.068 42.059 -0.039 0.000 1.273 74 L HN -0.206 nan 8.230 nan 0.000 0.405 75 I N 6.054 126.654 120.570 0.050 0.000 2.389 75 I HA 0.398 4.568 4.170 -0.000 0.000 0.288 75 I C -0.812 175.365 176.117 0.099 0.000 0.999 75 I CA -0.529 60.839 61.300 0.113 0.000 1.129 75 I CB 1.528 39.667 38.000 0.232 0.000 1.288 75 I HN 0.428 nan 8.210 nan 0.000 0.444 76 L N 6.043 127.323 121.223 0.095 0.000 2.282 76 L HA 0.496 4.836 4.340 -0.000 0.000 0.288 76 L C 0.426 177.364 176.870 0.114 0.000 1.033 76 L CA -0.554 54.335 54.840 0.081 0.000 0.807 76 L CB 1.645 43.736 42.059 0.052 0.000 1.209 76 L HN 0.604 nan 8.230 nan 0.000 0.423 77 T N 1.406 116.014 114.554 0.091 0.000 2.902 77 T HA 0.741 5.091 4.350 -0.000 0.000 0.283 77 T C -0.463 174.273 174.700 0.059 0.000 1.009 77 T CA -0.764 61.385 62.100 0.081 0.000 1.051 77 T CB 1.423 70.326 68.868 0.059 0.000 0.999 77 T HN 0.380 nan 8.240 nan 0.000 0.474 78 L N 2.251 123.506 121.223 0.053 0.000 2.376 78 L HA 0.724 5.064 4.340 -0.000 0.000 0.275 78 L C 0.711 177.601 176.870 0.033 0.000 0.987 78 L CA -0.674 54.191 54.840 0.042 0.000 0.828 78 L CB 1.212 43.296 42.059 0.042 0.000 1.249 78 L HN 1.316 nan 8.230 nan 0.000 0.409 79 G N 1.169 109.988 108.800 0.030 0.000 2.707 79 G HA2 0.274 4.234 3.960 -0.000 0.000 0.686 79 G HA3 0.274 4.234 3.960 -0.000 0.000 0.686 79 G C 0.412 175.327 174.900 0.025 0.000 1.315 79 G CA -0.211 44.905 45.100 0.026 0.000 0.832 79 G HN 1.392 nan 8.290 nan 0.000 0.573 80 G N -1.715 107.100 108.800 0.025 0.000 2.160 80 G HA2 0.073 4.033 3.960 -0.000 0.000 0.251 80 G HA3 0.073 4.033 3.960 -0.000 0.000 0.251 80 G C 1.299 176.219 174.900 0.033 0.000 1.008 80 G CA 1.842 46.956 45.100 0.024 0.000 0.724 80 G HN 2.638 nan 8.290 nan 0.000 0.514 81 T N -2.567 112.016 114.554 0.048 0.000 3.069 81 T HA 0.537 4.887 4.350 -0.000 0.000 0.252 81 T C 1.595 176.362 174.700 0.113 0.000 1.053 81 T CA 1.124 63.262 62.100 0.063 0.000 0.964 81 T CB 0.770 69.675 68.868 0.061 0.000 1.005 81 T HN 1.205 nan 8.240 nan 0.000 0.532 82 G N 0.529 109.408 108.800 0.131 0.000 2.504 82 G HA2 0.454 4.414 3.960 -0.000 0.000 0.257 82 G HA3 0.454 4.414 3.960 -0.000 0.000 0.257 82 G C -0.182 174.915 174.900 0.328 0.000 1.451 82 G CA -0.660 44.586 45.100 0.242 0.000 1.059 82 G HN 0.196 nan 8.290 nan 0.000 0.550 83 F N 0.314 120.266 119.950 0.004 0.000 2.695 83 F HA 0.217 4.744 4.527 -0.000 0.000 0.303 83 F C 2.005 177.805 175.800 -0.001 0.000 1.091 83 F CA -0.163 57.840 58.000 0.004 0.000 1.300 83 F CB -0.263 38.743 39.000 0.010 0.000 1.071 83 F HN 0.334 nan 8.300 nan 0.000 0.578 84 T N -2.278 112.370 114.554 0.156 0.000 2.868 84 T HA 0.149 4.499 4.350 -0.000 0.000 0.292 84 T C -1.485 173.240 174.700 0.041 0.000 1.028 84 T CA -1.514 60.634 62.100 0.080 0.000 1.059 84 T CB 1.372 70.271 68.868 0.051 0.000 0.991 84 T HN -0.180 nan 8.240 nan 0.000 0.531 85 P HA -0.039 nan 4.420 nan 0.000 0.219 85 P C 1.390 178.691 177.300 0.001 0.000 1.146 85 P CA 0.899 64.003 63.100 0.005 0.000 0.808 85 P CB 0.105 31.808 31.700 0.004 0.000 0.779 86 R N -0.741 119.763 120.500 0.007 0.000 2.310 86 R HA 0.055 4.395 4.340 -0.000 0.000 0.202 86 R C -0.154 176.149 176.300 0.005 0.000 0.933 86 R CA 0.434 56.535 56.100 0.003 0.000 1.054 86 R CB -0.271 30.031 30.300 0.003 0.000 0.985 86 R HN 0.271 nan 8.270 nan 0.000 0.489 87 D N 1.660 122.068 120.400 0.013 0.000 2.402 87 D HA 0.027 4.667 4.640 -0.000 0.000 0.235 87 D C 1.038 177.339 176.300 0.002 0.000 1.226 87 D CA 0.205 54.215 54.000 0.017 0.000 0.918 87 D CB 1.379 42.204 40.800 0.042 0.000 1.043 87 D HN -0.013 nan 8.370 nan 0.000 0.506 88 V N -0.063 119.849 119.914 -0.003 0.000 3.346 88 V HA 0.063 4.183 4.120 -0.000 0.000 0.309 88 V C 1.576 177.664 176.094 -0.010 0.000 1.457 88 V CA -0.218 62.075 62.300 -0.011 0.000 1.069 88 V CB 0.381 32.195 31.823 -0.015 0.000 0.944 88 V HN 0.175 nan 8.190 nan 0.000 0.449 89 T N 2.204 116.757 114.554 -0.002 0.000 2.684 89 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 89 T C -0.229 174.471 174.700 0.001 0.000 1.036 89 T CA 2.636 64.736 62.100 -0.000 0.000 1.148 89 T CB -1.080 67.793 68.868 0.009 0.000 0.863 89 T HN 0.517 nan 8.240 nan 0.000 0.436 90 P HA -0.016 nan 4.420 nan 0.000 0.217 90 P C 1.268 178.565 177.300 -0.005 0.000 1.150 90 P CA 1.036 64.137 63.100 0.003 0.000 0.832 90 P CB -0.005 31.696 31.700 0.002 0.000 0.787 91 E N -0.265 119.928 120.200 -0.012 0.000 2.072 91 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 91 E C 2.157 178.749 176.600 -0.013 0.000 0.985 91 E CA 1.455 57.846 56.400 -0.016 0.000 0.801 91 E CB -1.245 28.442 29.700 -0.021 0.000 0.750 91 E HN 0.114 nan 8.360 nan 0.000 0.452 92 A N 0.197 123.008 122.820 -0.014 0.000 1.902 92 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 92 A C 2.361 179.939 177.584 -0.011 0.000 1.181 92 A CA 2.082 54.109 52.037 -0.017 0.000 0.623 92 A CB -1.015 17.971 19.000 -0.024 0.000 0.818 92 A HN 0.274 nan 8.150 nan 0.000 0.443 93 T N 0.025 114.577 114.554 -0.004 0.000 2.746 93 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 93 T C 1.896 176.600 174.700 0.006 0.000 1.039 93 T CA 1.735 63.838 62.100 0.004 0.000 1.142 93 T CB -0.208 68.667 68.868 0.012 0.000 0.866 93 T HN 0.547 nan 8.240 nan 0.000 0.444 94 K N 0.893 121.294 120.400 0.003 0.000 2.147 94 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 94 K C 2.321 178.922 176.600 0.001 0.000 1.049 94 K CA 1.007 57.296 56.287 0.003 0.000 0.936 94 K CB -0.044 32.456 32.500 -0.001 0.000 0.722 94 K HN 0.276 nan 8.250 nan 0.000 0.446 95 K N 0.443 120.841 120.400 -0.003 0.000 2.148 95 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 95 K C 2.059 178.659 176.600 -0.001 0.000 1.050 95 K CA 1.410 57.695 56.287 -0.004 0.000 0.942 95 K CB 0.102 32.597 32.500 -0.009 0.000 0.724 95 K HN 0.130 nan 8.250 nan 0.000 0.446 96 V N -0.225 119.689 119.914 0.001 0.000 2.949 96 V HA 0.133 4.253 4.120 -0.000 0.000 0.245 96 V C 1.016 177.117 176.094 0.013 0.000 1.086 96 V CA -0.180 62.123 62.300 0.006 0.000 1.097 96 V CB -0.653 31.172 31.823 0.004 0.000 0.762 96 V HN 0.194 nan 8.190 nan 0.000 0.470 97 I N -0.509 120.070 120.570 0.014 0.000 2.696 97 I HA 0.313 4.483 4.170 -0.000 0.000 0.284 97 I C 1.076 177.202 176.117 0.014 0.000 1.129 97 I CA 0.132 61.443 61.300 0.018 0.000 1.410 97 I CB 0.765 38.776 38.000 0.019 0.000 1.399 97 I HN 0.092 nan 8.210 nan 0.000 0.579 98 E N 3.515 123.724 120.200 0.016 0.000 2.201 98 E HA 0.206 4.556 4.350 -0.000 0.000 0.193 98 E C -0.116 176.492 176.600 0.012 0.000 0.957 98 E CA 0.274 56.682 56.400 0.013 0.000 0.858 98 E CB 0.423 30.132 29.700 0.015 0.000 0.816 98 E HN 0.589 nan 8.360 nan 0.000 0.475 99 R N 1.366 121.874 120.500 0.014 0.000 2.502 99 R HA 0.284 4.624 4.340 -0.000 0.000 0.300 99 R C -0.977 175.331 176.300 0.014 0.000 0.984 99 R CA -0.319 55.789 56.100 0.013 0.000 0.882 99 R CB 2.019 32.326 30.300 0.012 0.000 1.180 99 R HN 0.021 nan 8.270 nan 0.000 0.444 100 E N 1.118 121.326 120.200 0.014 0.000 2.366 100 E HA 0.078 4.428 4.350 -0.000 0.000 0.266 100 E C -0.027 176.584 176.600 0.019 0.000 1.051 100 E CA 0.084 56.495 56.400 0.018 0.000 0.884 100 E CB 0.948 30.659 29.700 0.018 0.000 1.006 100 E HN 0.496 nan 8.360 nan 0.000 0.417 101 T N -0.594 113.974 114.554 0.023 0.000 3.401 101 T HA 0.228 4.578 4.350 -0.000 0.000 0.341 101 T C -2.026 172.697 174.700 0.037 0.000 1.674 101 T CA -1.583 60.532 62.100 0.025 0.000 1.600 101 T CB 0.717 69.598 68.868 0.022 0.000 0.974 101 T HN 0.223 nan 8.240 nan 0.000 0.672 102 P HA 0.006 nan 4.420 nan 0.000 0.220 102 P C 1.843 179.202 177.300 0.099 0.000 1.148 102 P CA 0.783 63.923 63.100 0.067 0.000 0.803 102 P CB -0.270 31.467 31.700 0.061 0.000 0.782 103 G N 0.630 109.467 108.800 0.062 0.000 2.432 103 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.219 103 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.219 103 G C 1.649 176.617 174.900 0.114 0.000 1.135 103 G CA 0.344 45.483 45.100 0.065 0.000 0.767 103 G HN 0.230 nan 8.290 nan 0.000 0.550 104 L N -0.130 121.142 121.223 0.082 0.000 2.056 104 L HA 0.014 4.354 4.340 -0.000 0.000 0.207 104 L C 2.870 179.797 176.870 0.094 0.000 1.078 104 L CA 0.549 55.434 54.840 0.076 0.000 0.749 104 L CB -0.492 41.596 42.059 0.048 0.000 0.901 104 L HN 0.183 nan 8.230 nan 0.000 0.433 105 L N -1.126 120.155 121.223 0.097 0.000 2.083 105 L HA -0.243 4.097 4.340 -0.000 0.000 0.209 105 L C 2.588 179.519 176.870 0.102 0.000 1.083 105 L CA 1.362 56.253 54.840 0.085 0.000 0.752 105 L CB -0.601 41.503 42.059 0.074 0.000 0.899 105 L HN 0.155 nan 8.230 nan 0.000 0.433 106 F N 0.960 120.918 119.950 0.014 0.000 2.075 106 F HA -0.239 4.288 4.527 -0.000 0.000 0.297 106 F C 2.486 178.293 175.800 0.011 0.000 1.113 106 F CA 2.038 60.046 58.000 0.012 0.000 1.218 106 F CB -0.108 38.898 39.000 0.009 0.000 0.984 106 F HN -0.072 nan 8.300 nan 0.000 0.472 107 V N -0.953 119.158 119.914 0.327 0.000 2.427 107 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 107 V C 2.143 178.280 176.094 0.072 0.000 1.051 107 V CA 1.963 64.391 62.300 0.213 0.000 1.048 107 V CB -0.874 31.049 31.823 0.167 0.000 0.666 107 V HN 0.476 nan 8.190 nan 0.000 0.456 108 M N -0.709 118.922 119.600 0.052 0.000 2.086 108 M HA -0.130 4.350 4.480 -0.000 0.000 0.261 108 M C 2.329 178.618 176.300 -0.018 0.000 1.067 108 M CA 2.713 58.026 55.300 0.020 0.000 1.116 108 M CB -0.473 32.143 32.600 0.026 0.000 1.348 108 M HN 0.481 nan 8.290 nan 0.000 0.407 109 M N 0.532 120.097 119.600 -0.058 0.000 2.099 109 M HA -0.203 4.277 4.480 -0.000 0.000 0.262 109 M C 2.136 178.349 176.300 -0.145 0.000 1.067 109 M CA 1.907 57.142 55.300 -0.108 0.000 1.124 109 M CB -0.657 31.848 32.600 -0.159 0.000 1.353 109 M HN 0.234 nan 8.290 nan 0.000 0.410 110 Q N -0.427 119.244 119.800 -0.215 0.000 2.061 110 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 110 Q C 1.729 177.686 176.000 -0.071 0.000 0.984 110 Q CA 1.913 57.606 55.803 -0.182 0.000 0.846 110 Q CB -0.082 28.566 28.738 -0.149 0.000 0.902 110 Q HN 0.501 nan 8.270 nan 0.000 0.421 111 E N -0.185 119.997 120.200 -0.031 0.000 2.112 111 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 111 E C 2.135 178.725 176.600 -0.016 0.000 0.979 111 E CA 0.905 57.300 56.400 -0.009 0.000 0.814 111 E CB -0.102 29.605 29.700 0.012 0.000 0.762 111 E HN 0.246 nan 8.360 nan 0.000 0.460 112 S N 1.175 116.862 115.700 -0.021 0.000 2.383 112 S HA -0.041 4.429 4.470 -0.000 0.000 0.227 112 S C 2.082 176.665 174.600 -0.029 0.000 1.026 112 S CA 0.549 58.740 58.200 -0.015 0.000 0.981 112 S CB -0.153 63.042 63.200 -0.008 0.000 0.818 112 S HN 0.183 nan 8.310 nan 0.000 0.472 113 L N 1.029 122.222 121.223 -0.051 0.000 2.275 113 L HA -0.078 4.262 4.340 -0.000 0.000 0.215 113 L C 2.220 179.054 176.870 -0.058 0.000 1.119 113 L CA 1.016 55.816 54.840 -0.066 0.000 0.790 113 L CB -0.338 41.670 42.059 -0.086 0.000 0.919 113 L HN 0.253 nan 8.230 nan 0.000 0.443 114 K N -0.028 120.347 120.400 -0.041 0.000 2.211 114 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 114 K C 1.925 178.509 176.600 -0.027 0.000 1.050 114 K CA 1.068 57.336 56.287 -0.031 0.000 0.945 114 K CB 0.022 32.511 32.500 -0.018 0.000 0.732 114 K HN 0.312 nan 8.250 nan 0.000 0.451 115 I N -0.542 120.015 120.570 -0.021 0.000 2.429 115 I HA -0.081 4.089 4.170 -0.000 0.000 0.247 115 I C 1.121 177.229 176.117 -0.015 0.000 1.099 115 I CA 0.601 61.895 61.300 -0.010 0.000 1.422 115 I CB 0.411 38.413 38.000 0.003 0.000 1.112 115 I HN -0.013 nan 8.210 nan 0.000 0.430 116 T N 0.333 114.871 114.554 -0.027 0.000 3.041 116 T HA 0.290 4.640 4.350 -0.000 0.000 0.321 116 T C -2.252 172.366 174.700 -0.138 0.000 1.184 116 T CA -1.630 60.440 62.100 -0.050 0.000 1.050 116 T CB 1.898 70.805 68.868 0.066 0.000 1.159 116 T HN -0.179 nan 8.240 nan 0.000 0.469 117 P HA 0.027 nan 4.420 nan 0.000 0.222 117 P C 1.249 178.328 177.300 -0.370 0.000 1.147 117 P CA 0.895 63.777 63.100 -0.364 0.000 0.790 117 P CB -0.136 31.258 31.700 -0.511 0.000 0.780 118 F N 0.635 120.546 119.950 -0.066 0.000 2.546 118 F HA -0.006 4.521 4.527 0.000 0.000 0.298 118 F C 2.515 178.268 175.800 -0.079 0.000 1.120 118 F CA 0.408 58.356 58.000 -0.087 0.000 1.456 118 F CB -0.941 38.012 39.000 -0.077 0.000 1.088 118 F HN -0.047 nan 8.300 nan 0.000 0.572 119 A N 1.271 124.120 122.820 0.048 0.000 1.986 119 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 119 A C 2.260 179.848 177.584 0.006 0.000 1.171 119 A CA 1.913 53.962 52.037 0.020 0.000 0.640 119 A CB -0.895 18.097 19.000 -0.013 0.000 0.811 119 A HN 0.593 nan 8.150 nan 0.000 0.451 120 M N -1.235 118.351 119.600 -0.023 0.000 2.446 120 M HA 0.051 4.531 4.480 -0.000 0.000 0.263 120 M C 1.097 177.407 176.300 0.015 0.000 1.066 120 M CA 1.554 56.846 55.300 -0.013 0.000 1.087 120 M CB -0.498 32.077 32.600 -0.043 0.000 1.406 120 M HN 0.250 nan 8.290 nan 0.000 0.459 121 L N 0.271 121.467 121.223 -0.045 0.000 2.558 121 L HA 0.179 4.519 4.340 -0.000 0.000 0.225 121 L C 1.240 178.206 176.870 0.160 0.000 1.128 121 L CA -0.373 54.373 54.840 -0.156 0.000 0.868 121 L CB -0.260 41.586 42.059 -0.355 0.000 1.006 121 L HN 0.311 nan 8.230 nan 0.000 0.454 122 S N 0.769 116.547 115.700 0.130 0.000 2.505 122 S HA 0.207 4.677 4.470 -0.000 0.000 0.276 122 S C 0.951 175.644 174.600 0.155 0.000 1.274 122 S CA -0.489 57.792 58.200 0.136 0.000 1.053 122 S CB 0.428 63.673 63.200 0.076 0.000 0.919 122 S HN 0.298 nan 8.310 nan 0.000 0.490 123 R N 3.027 123.614 120.500 0.145 0.000 2.515 123 R HA 0.202 4.542 4.340 -0.000 0.000 0.294 123 R C 0.180 176.509 176.300 0.049 0.000 1.021 123 R CA -0.244 55.907 56.100 0.085 0.000 1.081 123 R CB 0.261 30.581 30.300 0.033 0.000 1.263 123 R HN 0.447 nan 8.270 nan 0.000 0.557 124 S N 1.516 117.248 115.700 0.053 0.000 2.573 124 S HA 0.140 4.610 4.470 -0.000 0.000 0.297 124 S C 0.389 175.010 174.600 0.034 0.000 1.280 124 S CA -0.078 58.146 58.200 0.041 0.000 1.061 124 S CB 0.777 64.001 63.200 0.041 0.000 0.812 124 S HN 0.452 nan 8.310 nan 0.000 0.500 125 A N 1.839 124.676 122.820 0.029 0.000 2.313 125 A HA 0.950 5.270 4.320 -0.000 0.000 0.323 125 A C -0.265 177.338 177.584 0.030 0.000 1.133 125 A CA -0.391 51.662 52.037 0.027 0.000 0.847 125 A CB 1.357 20.369 19.000 0.019 0.000 1.308 125 A HN 1.281 nan 8.150 nan 0.000 0.475 126 A N -0.908 121.930 122.820 0.030 0.000 2.594 126 A HA 0.862 5.182 4.320 -0.000 0.000 0.296 126 A C -0.259 177.341 177.584 0.027 0.000 1.061 126 A CA 0.176 52.232 52.037 0.031 0.000 0.689 126 A CB 1.060 20.080 19.000 0.034 0.000 1.280 126 A HN 2.591 nan 8.150 nan 0.000 0.406 127 G N -0.365 108.450 108.800 0.026 0.000 2.340 127 G HA2 0.552 4.512 3.960 -0.000 0.000 0.299 127 G HA3 0.552 4.512 3.960 -0.000 0.000 0.299 127 G C -1.781 173.132 174.900 0.023 0.000 1.291 127 G CA -0.484 44.630 45.100 0.023 0.000 0.841 127 G HN 0.899 nan 8.290 nan 0.000 0.500 128 I N 0.463 121.045 120.570 0.020 0.000 2.441 128 I HA 0.599 4.769 4.170 -0.000 0.000 0.295 128 I C 0.187 176.319 176.117 0.024 0.000 0.994 128 I CA -0.740 60.573 61.300 0.021 0.000 1.144 128 I CB 2.115 40.125 38.000 0.017 0.000 1.314 128 I HN 0.414 nan 8.210 nan 0.000 0.445 129 R N 4.514 125.032 120.500 0.030 0.000 2.451 129 R HA 0.578 4.918 4.340 -0.000 0.000 0.307 129 R C 0.463 176.783 176.300 0.033 0.000 0.965 129 R CA 0.319 56.438 56.100 0.031 0.000 0.865 129 R CB 1.383 31.705 30.300 0.036 0.000 1.174 129 R HN 0.900 nan 8.270 nan 0.000 0.455 130 G N 2.527 111.344 108.800 0.029 0.000 2.596 130 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.304 130 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.304 130 G C 0.139 175.057 174.900 0.030 0.000 1.189 130 G CA 0.585 45.703 45.100 0.029 0.000 0.986 130 G HN 0.907 nan 8.290 nan 0.000 0.548 131 S N -0.407 115.314 115.700 0.035 0.000 2.526 131 S HA 0.591 5.061 4.470 -0.000 0.000 0.245 131 S C 0.032 174.655 174.600 0.038 0.000 1.103 131 S CA 0.793 59.015 58.200 0.036 0.000 1.095 131 S CB 0.669 63.894 63.200 0.041 0.000 0.826 131 S HN 0.964 nan 8.310 nan 0.000 0.468 132 T N 2.846 117.423 114.554 0.038 0.000 2.809 132 T HA 0.509 4.859 4.350 -0.000 0.000 0.284 132 T C -0.896 173.823 174.700 0.032 0.000 0.992 132 T CA -0.507 61.617 62.100 0.041 0.000 0.957 132 T CB 1.442 70.348 68.868 0.063 0.000 0.942 132 T HN 0.346 nan 8.240 nan 0.000 0.439 133 L N 5.099 126.332 121.223 0.017 0.000 2.276 133 L HA 0.619 4.959 4.340 -0.000 0.000 0.286 133 L C -0.979 175.908 176.870 0.029 0.000 1.061 133 L CA -0.337 54.509 54.840 0.011 0.000 0.807 133 L CB 0.178 42.227 42.059 -0.017 0.000 1.177 133 L HN 0.609 nan 8.230 nan 0.000 0.429 134 I N 6.669 127.261 120.570 0.037 0.000 2.406 134 I HA 0.430 4.600 4.170 -0.000 0.000 0.290 134 I C -0.721 175.421 176.117 0.042 0.000 0.999 134 I CA -0.392 60.940 61.300 0.052 0.000 1.124 134 I CB 1.520 39.556 38.000 0.059 0.000 1.289 134 I HN 0.484 nan 8.210 nan 0.000 0.441 135 I N 5.586 126.183 120.570 0.045 0.000 2.478 135 I HA 0.319 4.489 4.170 -0.000 0.000 0.287 135 I C -0.710 175.433 176.117 0.043 0.000 1.042 135 I CA -0.785 60.538 61.300 0.038 0.000 1.067 135 I CB 1.706 39.724 38.000 0.030 0.000 1.233 135 I HN 0.465 nan 8.210 nan 0.000 0.431 136 N N 7.467 126.191 118.700 0.040 0.000 2.488 136 N HA 0.524 5.264 4.740 -0.000 0.000 0.274 136 N C -0.719 174.814 175.510 0.038 0.000 1.111 136 N CA 0.013 53.087 53.050 0.040 0.000 0.974 136 N CB 1.402 39.911 38.487 0.035 0.000 1.089 136 N HN 0.518 nan 8.380 nan 0.000 0.465 137 M N 1.827 121.450 119.600 0.039 0.000 2.662 137 M HA 0.474 4.954 4.480 -0.000 0.000 0.310 137 M C -2.332 173.989 176.300 0.036 0.000 1.204 137 M CA -1.969 53.353 55.300 0.036 0.000 0.891 137 M CB 2.408 35.028 32.600 0.034 0.000 1.732 137 M HN 0.178 nan 8.290 nan 0.000 0.467 138 P HA 0.119 nan 4.420 nan 0.000 0.272 138 P C 0.368 177.685 177.300 0.028 0.000 1.240 138 P CA -0.094 63.027 63.100 0.034 0.000 0.791 138 P CB 0.442 32.162 31.700 0.034 0.000 0.978 139 G N 0.458 109.273 108.800 0.024 0.000 2.712 139 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.212 139 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.212 139 G C 0.654 175.562 174.900 0.014 0.000 1.142 139 G CA 0.120 45.232 45.100 0.019 0.000 0.789 139 G HN 0.509 nan 8.290 nan 0.000 0.535 140 N N 1.165 119.872 118.700 0.012 0.000 2.468 140 N HA 0.088 4.828 4.740 -0.000 0.000 0.265 140 N C -1.427 174.091 175.510 0.012 0.000 1.199 140 N CA -1.348 51.707 53.050 0.008 0.000 0.928 140 N CB 1.874 40.367 38.487 0.009 0.000 1.059 140 N HN -0.119 nan 8.380 nan 0.000 0.467 141 P HA -0.118 nan 4.420 nan 0.000 0.216 141 P C 0.811 178.119 177.300 0.013 0.000 1.153 141 P CA 1.208 64.316 63.100 0.012 0.000 0.858 141 P CB 0.305 32.011 31.700 0.010 0.000 0.789 142 N N -0.624 118.083 118.700 0.013 0.000 2.223 142 N HA -0.110 4.630 4.740 -0.000 0.000 0.185 142 N C 1.685 177.205 175.510 0.017 0.000 1.016 142 N CA 1.395 54.453 53.050 0.015 0.000 0.863 142 N CB -0.699 37.797 38.487 0.015 0.000 0.983 142 N HN 0.092 nan 8.380 nan 0.000 0.429 143 A N 0.937 123.768 122.820 0.019 0.000 1.877 143 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 143 A C 2.459 180.055 177.584 0.021 0.000 1.186 143 A CA 1.513 53.563 52.037 0.021 0.000 0.620 143 A CB -1.020 17.994 19.000 0.024 0.000 0.822 143 A HN 0.151 nan 8.150 nan 0.000 0.443 144 V N -0.088 119.838 119.914 0.020 0.000 2.332 144 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 144 V C 2.746 178.850 176.094 0.018 0.000 1.055 144 V CA 2.559 64.871 62.300 0.021 0.000 1.038 144 V CB -0.898 30.938 31.823 0.022 0.000 0.651 144 V HN 0.621 nan 8.190 nan 0.000 0.450 145 A N -0.550 122.279 122.820 0.016 0.000 1.902 145 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 145 A C 2.005 179.598 177.584 0.014 0.000 1.181 145 A CA 2.045 54.091 52.037 0.014 0.000 0.623 145 A CB -0.615 18.392 19.000 0.012 0.000 0.818 145 A HN 0.725 nan 8.150 nan 0.000 0.443 146 E N -1.011 119.198 120.200 0.015 0.000 2.106 146 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 146 E C 2.021 178.631 176.600 0.016 0.000 0.984 146 E CA 1.227 57.636 56.400 0.015 0.000 0.806 146 E CB -0.348 29.361 29.700 0.014 0.000 0.750 146 E HN 0.662 nan 8.360 nan 0.000 0.458 147 C N 0.585 119.895 119.300 0.018 0.000 2.446 147 C HA -0.049 4.411 4.460 -0.000 0.000 0.277 147 C C 2.557 177.559 174.990 0.020 0.000 1.275 147 C CA 0.376 59.406 59.018 0.020 0.000 1.727 147 C CB -0.465 27.288 27.740 0.022 0.000 2.010 147 C HN 0.473 nan 8.230 nan 0.000 0.486 148 M N 0.555 120.165 119.600 0.017 0.000 2.117 148 M HA -0.124 4.356 4.480 -0.000 0.000 0.262 148 M C 2.127 178.436 176.300 0.014 0.000 1.065 148 M CA 1.404 56.712 55.300 0.013 0.000 1.114 148 M CB -1.492 31.114 32.600 0.011 0.000 1.361 148 M HN 0.546 nan 8.290 nan 0.000 0.408 149 E N 0.137 120.346 120.200 0.015 0.000 2.118 149 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 149 E C 1.898 178.510 176.600 0.020 0.000 0.992 149 E CA 1.392 57.801 56.400 0.016 0.000 0.804 149 E CB 0.097 29.806 29.700 0.015 0.000 0.741 149 E HN 0.445 nan 8.360 nan 0.000 0.458 150 A N 0.674 123.508 122.820 0.023 0.000 1.933 150 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 150 A C 2.118 179.723 177.584 0.035 0.000 1.175 150 A CA 1.036 53.092 52.037 0.031 0.000 0.628 150 A CB -0.401 18.619 19.000 0.034 0.000 0.814 150 A HN 0.307 nan 8.150 nan 0.000 0.444 151 L N -1.017 120.223 121.223 0.028 0.000 2.209 151 L HA 0.030 4.370 4.340 -0.000 0.000 0.207 151 L C 2.343 179.224 176.870 0.018 0.000 1.094 151 L CA 0.245 55.099 54.840 0.025 0.000 0.790 151 L CB -0.388 41.681 42.059 0.016 0.000 0.932 151 L HN 0.316 nan 8.230 nan 0.000 0.447 152 L N 0.368 121.599 121.223 0.014 0.000 2.081 152 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 152 L C -0.126 176.753 176.870 0.016 0.000 1.080 152 L CA 1.388 56.233 54.840 0.008 0.000 0.754 152 L CB -1.453 40.611 42.059 0.008 0.000 0.893 152 L HN 0.257 nan 8.230 nan 0.000 0.433 153 P HA -0.154 nan 4.420 nan 0.000 0.219 153 P C 0.707 178.051 177.300 0.073 0.000 1.146 153 P CA 1.567 64.694 63.100 0.044 0.000 0.808 153 P CB 0.120 31.845 31.700 0.041 0.000 0.779 154 A N -2.475 120.383 122.820 0.064 0.000 2.498 154 A HA 0.183 4.503 4.320 -0.000 0.000 0.238 154 A C 1.556 179.174 177.584 0.055 0.000 1.225 154 A CA -0.125 51.973 52.037 0.101 0.000 0.978 154 A CB -0.801 18.240 19.000 0.069 0.000 1.142 154 A HN 0.058 nan 8.150 nan 0.000 0.552 155 L N 0.770 121.992 121.223 -0.001 0.000 2.131 155 L HA -0.044 4.296 4.340 -0.000 0.000 0.210 155 L C 2.173 178.968 176.870 -0.126 0.000 1.092 155 L CA 2.459 57.268 54.840 -0.051 0.000 0.759 155 L CB -0.406 41.622 42.059 -0.050 0.000 0.903 155 L HN 0.478 nan 8.230 nan 0.000 0.435 156 K N -1.462 118.844 120.400 -0.157 0.000 2.057 156 K HA -0.239 4.081 4.320 -0.000 0.000 0.207 156 K C 1.993 178.420 176.600 -0.288 0.000 1.049 156 K CA 1.998 58.128 56.287 -0.262 0.000 0.931 156 K CB -0.268 32.062 32.500 -0.284 0.000 0.714 156 K HN 0.503 nan 8.250 nan 0.000 0.440 157 H N -0.507 118.534 119.070 -0.048 0.000 2.428 157 H HA 0.047 4.603 4.556 0.000 0.000 0.296 157 H C 1.964 177.260 175.328 -0.052 0.000 1.062 157 H CA 1.101 57.131 56.048 -0.030 0.000 1.350 157 H CB 0.069 29.823 29.762 -0.013 0.000 1.403 157 H HN 0.396 nan 8.280 nan 0.000 0.533 158 A N 0.909 123.741 122.820 0.019 0.000 1.883 158 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 158 A C 2.232 179.763 177.584 -0.088 0.000 1.186 158 A CA 1.363 53.385 52.037 -0.025 0.000 0.624 158 A CB -0.744 18.232 19.000 -0.039 0.000 0.822 158 A HN 0.331 nan 8.150 nan 0.000 0.444 159 L N -0.909 120.181 121.223 -0.222 0.000 2.093 159 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 159 L C 2.586 179.336 176.870 -0.199 0.000 1.085 159 L CA 1.545 56.148 54.840 -0.395 0.000 0.755 159 L CB -0.473 40.970 42.059 -1.027 0.000 0.904 159 L HN 0.363 nan 8.230 nan 0.000 0.435 160 K N -0.110 120.245 120.400 -0.075 0.000 2.063 160 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 160 K C 2.169 178.818 176.600 0.082 0.000 1.048 160 K CA 1.538 57.893 56.287 0.113 0.000 0.928 160 K CB -0.148 32.430 32.500 0.130 0.000 0.713 160 K HN 0.407 nan 8.250 nan 0.000 0.442 161 Q N 0.324 120.153 119.800 0.050 0.000 2.119 161 Q HA -0.083 4.257 4.340 -0.000 0.000 0.201 161 Q C 2.143 178.163 176.000 0.034 0.000 0.972 161 Q CA 1.024 56.853 55.803 0.044 0.000 0.847 161 Q CB -0.037 28.721 28.738 0.035 0.000 0.903 161 Q HN 0.298 nan 8.270 nan 0.000 0.433 162 I N 0.763 121.346 120.570 0.021 0.000 2.493 162 I HA -0.167 4.003 4.170 -0.000 0.000 0.254 162 I C 1.177 177.318 176.117 0.040 0.000 1.160 162 I CA 0.055 61.368 61.300 0.022 0.000 1.445 162 I CB -0.097 37.906 38.000 0.004 0.000 1.086 162 I HN 0.077 nan 8.210 nan 0.000 0.433 163 A N 0.000 122.858 122.820 0.063 0.000 2.254 163 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 163 A CA 0.000 52.080 52.037 0.072 0.000 0.836 163 A CB 0.000 19.067 19.000 0.112 0.000 0.831 163 A HN 0.000 nan 8.150 nan 0.000 0.486