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 1uuy_1_A DATA FIRST_RESID 3 DATA SEQUENCE GPEYKVAILT VSDTVSAGAG PDRSGPRAVS VVDSSSEKLG GAKVVATAVV DATA SEQUENCE PDEVERIKDI LQKWSDVDEM DLILTLGGTG FTPRDVTPEA TKKVIERETP DATA SEQUENCE GLLFVMMQES LKITPFAMLA RSAAGIRGST LIINMPGNPN AVAECMEALL DATA SEQUENCE PALKHALKQI K 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 0.000 174.869 174.900 -0.051 0.000 0.946 3 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 4 P HA 0.429 nan 4.420 nan 0.000 0.276 4 P C 0.414 177.640 177.300 -0.124 0.000 1.261 4 P CA -0.321 62.738 63.100 -0.068 0.000 0.800 4 P CB 2.065 33.743 31.700 -0.038 0.000 1.066 5 E N 0.050 120.126 120.200 -0.206 0.000 2.077 5 E HA -0.139 4.211 4.350 0.000 0.000 0.193 5 E C -0.289 175.968 176.600 -0.572 0.000 0.989 5 E CA 1.379 57.514 56.400 -0.442 0.000 0.800 5 E CB -0.321 29.009 29.700 -0.617 0.000 0.746 5 E HN 0.548 nan 8.360 nan 0.000 0.452 6 Y N -0.151 120.137 120.300 -0.020 0.000 2.338 6 Y HA 0.395 4.945 4.550 0.000 0.000 0.333 6 Y C -0.505 175.370 175.900 -0.040 0.000 0.968 6 Y CA -1.239 56.846 58.100 -0.025 0.000 1.123 6 Y CB 1.815 40.264 38.460 -0.017 0.000 1.165 6 Y HN -0.330 nan 8.280 nan 0.000 0.452 7 K N 3.399 123.854 120.400 0.092 0.000 2.285 7 K HA 0.498 4.818 4.320 0.000 0.000 0.286 7 K C -0.951 175.633 176.600 -0.028 0.000 1.072 7 K CA -0.494 55.791 56.287 -0.003 0.000 0.913 7 K CB 1.202 33.674 32.500 -0.046 0.000 1.067 7 K HN 0.335 nan 8.250 nan 0.000 0.479 8 V N 2.226 122.106 119.914 -0.058 0.000 2.483 8 V HA 0.628 4.748 4.120 0.000 0.000 0.295 8 V C -0.267 175.715 176.094 -0.186 0.000 1.035 8 V CA -0.902 61.347 62.300 -0.084 0.000 0.896 8 V CB 1.536 33.335 31.823 -0.039 0.000 0.986 8 V HN 0.873 nan 8.190 nan 0.000 0.447 9 A N 5.490 128.157 122.820 -0.255 0.000 2.386 9 A HA 0.902 5.222 4.320 0.000 0.000 0.311 9 A C -1.059 176.428 177.584 -0.163 0.000 1.068 9 A CA -0.560 51.197 52.037 -0.466 0.000 0.743 9 A CB 1.214 19.469 19.000 -1.241 0.000 1.258 9 A HN 0.592 nan 8.150 nan 0.000 0.429 10 I N 2.490 123.034 120.570 -0.043 0.000 2.389 10 I HA 0.350 4.520 4.170 0.000 0.000 0.288 10 I C -0.892 175.417 176.117 0.320 0.000 0.999 10 I CA -0.566 60.814 61.300 0.133 0.000 1.129 10 I CB 1.199 39.242 38.000 0.072 0.000 1.288 10 I HN 0.555 nan 8.210 nan 0.000 0.444 11 L N 6.578 127.995 121.223 0.324 0.000 2.276 11 L HA 0.468 4.808 4.340 0.000 0.000 0.286 11 L C 0.104 177.043 176.870 0.114 0.000 1.024 11 L CA 0.200 55.181 54.840 0.235 0.000 0.826 11 L CB 1.298 43.440 42.059 0.139 0.000 1.211 11 L HN 0.544 nan 8.230 nan 0.000 0.422 12 T N 4.542 119.149 114.554 0.087 0.000 2.780 12 T HA 0.426 4.776 4.350 0.000 0.000 0.294 12 T C -0.280 174.435 174.700 0.025 0.000 0.949 12 T CA -0.212 61.919 62.100 0.051 0.000 1.074 12 T CB 0.811 69.707 68.868 0.047 0.000 0.910 12 T HN 0.331 nan 8.240 nan 0.000 0.501 13 V N 3.758 123.683 119.914 0.018 0.000 2.334 13 V HA 0.686 4.806 4.120 0.000 0.000 0.281 13 V C 0.030 176.127 176.094 0.006 0.000 1.016 13 V CA -0.494 61.808 62.300 0.004 0.000 0.832 13 V CB 1.167 32.991 31.823 0.002 0.000 0.999 13 V HN 0.914 nan 8.190 nan 0.000 0.439 14 S N 2.792 118.493 115.700 0.001 0.000 2.584 14 S HA 0.249 4.719 4.470 0.000 0.000 0.282 14 S C 0.296 174.895 174.600 -0.002 0.000 1.138 14 S CA -0.609 57.593 58.200 0.002 0.000 0.987 14 S CB 1.457 64.660 63.200 0.006 0.000 1.137 14 S HN 0.699 nan 8.310 nan 0.000 0.457 15 D N 3.056 123.454 120.400 -0.003 0.000 2.133 15 D HA -0.091 4.549 4.640 0.000 0.000 0.195 15 D C 1.765 178.063 176.300 -0.003 0.000 0.997 15 D CA 1.988 55.986 54.000 -0.004 0.000 0.840 15 D CB -0.180 40.617 40.800 -0.004 0.000 0.947 15 D HN 0.658 nan 8.370 nan 0.000 0.452 16 T N 0.313 114.866 114.554 -0.001 0.000 2.674 16 T HA -0.093 4.257 4.350 0.000 0.000 0.265 16 T C 2.237 176.937 174.700 0.001 0.000 1.039 16 T CA 1.060 63.159 62.100 -0.001 0.000 1.150 16 T CB -0.313 68.554 68.868 -0.001 0.000 0.864 16 T HN -0.026 nan 8.240 nan 0.000 0.427 17 V N 1.098 121.013 119.914 0.002 0.000 2.358 17 V HA -0.128 3.992 4.120 0.000 0.000 0.246 17 V C 2.682 178.778 176.094 0.004 0.000 1.047 17 V CA 1.811 64.114 62.300 0.005 0.000 1.035 17 V CB -0.817 31.012 31.823 0.009 0.000 0.658 17 V HN 0.469 nan 8.190 nan 0.000 0.452 18 S N 0.179 115.880 115.700 0.001 0.000 2.382 18 S HA -0.135 4.335 4.470 0.000 0.000 0.228 18 S C 1.940 176.539 174.600 -0.002 0.000 1.027 18 S CA 1.459 59.658 58.200 -0.002 0.000 0.991 18 S CB -0.282 62.914 63.200 -0.007 0.000 0.823 18 S HN 0.620 nan 8.310 nan 0.000 0.469 19 A N -0.308 122.511 122.820 -0.002 0.000 2.208 19 A HA 0.466 4.786 4.320 0.000 0.000 0.209 19 A C 1.647 179.230 177.584 -0.000 0.000 1.161 19 A CA 0.938 52.973 52.037 -0.002 0.000 0.782 19 A CB -1.024 17.974 19.000 -0.003 0.000 0.816 19 A HN 1.329 nan 8.150 nan 0.000 0.477 20 G N -2.057 106.744 108.800 0.001 0.000 2.143 20 G HA2 -0.067 3.893 3.960 0.000 0.000 0.248 20 G HA3 -0.067 3.893 3.960 0.000 0.000 0.248 20 G C 0.885 175.786 174.900 0.001 0.000 0.991 20 G CA 0.619 45.721 45.100 0.002 0.000 0.689 20 G HN 1.438 nan 8.290 nan 0.000 0.522 21 A N -0.759 122.062 122.820 0.001 0.000 2.218 21 A HA 0.681 5.001 4.320 0.000 0.000 0.209 21 A C 1.429 179.013 177.584 -0.000 0.000 1.168 21 A CA 1.469 53.506 52.037 -0.000 0.000 0.804 21 A CB 0.192 19.191 19.000 -0.001 0.000 0.834 21 A HN 2.116 nan 8.150 nan 0.000 0.482 22 G N -0.802 107.999 108.800 0.001 0.000 2.576 22 G HA2 0.509 4.469 3.960 0.000 0.000 0.290 22 G HA3 0.509 4.469 3.960 0.000 0.000 0.290 22 G C -3.441 171.461 174.900 0.004 0.000 1.442 22 G CA -0.701 44.400 45.100 0.002 0.000 0.792 22 G HN -0.016 nan 8.290 nan 0.000 0.491 23 P HA 0.324 nan 4.420 nan 0.000 0.278 23 P C -1.196 176.110 177.300 0.009 0.000 1.266 23 P CA -0.346 62.759 63.100 0.007 0.000 0.807 23 P CB 1.491 33.195 31.700 0.007 0.000 1.094 24 D N 0.555 120.962 120.400 0.013 0.000 2.339 24 D HA 0.097 4.737 4.640 0.000 0.000 0.241 24 D C 0.854 177.163 176.300 0.014 0.000 1.183 24 D CA -0.052 53.958 54.000 0.016 0.000 0.859 24 D CB 0.402 41.215 40.800 0.022 0.000 1.067 24 D HN 0.191 nan 8.370 nan 0.000 0.484 25 R N 1.810 122.318 120.500 0.012 0.000 2.265 25 R HA 0.107 4.447 4.340 0.000 0.000 0.194 25 R C 1.642 177.949 176.300 0.013 0.000 0.931 25 R CA 0.056 56.162 56.100 0.010 0.000 1.032 25 R CB 0.412 30.716 30.300 0.006 0.000 0.980 25 R HN 0.254 nan 8.270 nan 0.000 0.497 26 S N 0.247 115.957 115.700 0.016 0.000 2.387 26 S HA 0.008 4.478 4.470 0.000 0.000 0.221 26 S C 2.008 176.623 174.600 0.024 0.000 1.041 26 S CA 0.909 59.121 58.200 0.019 0.000 0.959 26 S CB -0.178 63.034 63.200 0.021 0.000 0.843 26 S HN 0.514 nan 8.310 nan 0.000 0.488 27 G N 3.489 112.306 108.800 0.029 0.000 2.529 27 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 27 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 27 G C -0.561 174.356 174.900 0.027 0.000 1.177 27 G CA 1.246 46.367 45.100 0.035 0.000 0.773 27 G HN 0.462 nan 8.290 nan 0.000 0.573 28 P HA -0.069 nan 4.420 nan 0.000 0.218 28 P C 1.553 178.862 177.300 0.015 0.000 1.149 28 P CA 0.869 63.979 63.100 0.017 0.000 0.817 28 P CB -0.002 31.707 31.700 0.014 0.000 0.785 29 R N 0.286 120.796 120.500 0.015 0.000 2.092 29 R HA 0.051 4.391 4.340 0.000 0.000 0.231 29 R C 2.439 178.748 176.300 0.015 0.000 1.119 29 R CA 1.432 57.540 56.100 0.014 0.000 0.970 29 R CB -2.044 28.264 30.300 0.014 0.000 0.864 29 R HN 0.179 nan 8.270 nan 0.000 0.440 30 A N 0.515 123.347 122.820 0.019 0.000 1.902 30 A HA -0.095 4.225 4.320 0.000 0.000 0.217 30 A C 2.416 180.009 177.584 0.015 0.000 1.181 30 A CA 1.599 53.647 52.037 0.020 0.000 0.623 30 A CB -0.625 18.391 19.000 0.027 0.000 0.818 30 A HN 0.083 nan 8.150 nan 0.000 0.443 31 V N 0.017 119.939 119.914 0.014 0.000 2.343 31 V HA -0.234 3.886 4.120 0.000 0.000 0.247 31 V C 2.787 178.885 176.094 0.007 0.000 1.051 31 V CA 2.367 64.672 62.300 0.008 0.000 1.036 31 V CB -0.882 30.945 31.823 0.007 0.000 0.654 31 V HN 0.559 nan 8.190 nan 0.000 0.451 32 S N 0.472 116.177 115.700 0.009 0.000 2.368 32 S HA -0.176 4.294 4.470 0.000 0.000 0.225 32 S C 2.083 176.689 174.600 0.009 0.000 1.030 32 S CA 1.678 59.883 58.200 0.008 0.000 0.999 32 S CB -0.337 62.868 63.200 0.009 0.000 0.844 32 S HN 0.625 nan 8.310 nan 0.000 0.459 33 V N -0.117 119.804 119.914 0.011 0.000 2.427 33 V HA -0.046 4.074 4.120 0.000 0.000 0.248 33 V C 2.022 178.123 176.094 0.011 0.000 1.051 33 V CA 1.307 63.614 62.300 0.011 0.000 1.048 33 V CB -1.109 30.722 31.823 0.012 0.000 0.666 33 V HN 0.329 nan 8.190 nan 0.000 0.456 34 V N 1.753 121.673 119.914 0.010 0.000 2.307 34 V HA -0.266 3.854 4.120 0.000 0.000 0.245 34 V C 2.560 178.661 176.094 0.012 0.000 1.045 34 V CA 2.657 64.963 62.300 0.011 0.000 1.024 34 V CB -0.943 30.884 31.823 0.007 0.000 0.651 34 V HN 0.762 nan 8.190 nan 0.000 0.449 35 D N 0.855 121.260 120.400 0.009 0.000 2.116 35 D HA -0.216 4.424 4.640 0.000 0.000 0.193 35 D C 2.177 178.483 176.300 0.011 0.000 0.998 35 D CA 1.899 55.904 54.000 0.009 0.000 0.836 35 D CB -0.163 40.640 40.800 0.005 0.000 0.951 35 D HN 0.523 nan 8.370 nan 0.000 0.449 36 S N -1.443 114.264 115.700 0.010 0.000 2.515 36 S HA 0.006 4.476 4.470 0.000 0.000 0.231 36 S C 1.520 176.127 174.600 0.013 0.000 0.987 36 S CA 0.607 58.813 58.200 0.010 0.000 0.936 36 S CB 0.055 63.261 63.200 0.009 0.000 0.766 36 S HN 0.128 nan 8.310 nan 0.000 0.528 37 S N 1.573 117.282 115.700 0.015 0.000 2.575 37 S HA 0.208 4.678 4.470 0.000 0.000 0.237 37 S C 1.665 176.281 174.600 0.026 0.000 0.975 37 S CA 0.177 58.389 58.200 0.018 0.000 0.960 37 S CB 0.250 63.460 63.200 0.017 0.000 0.822 37 S HN 0.768 nan 8.310 nan 0.000 0.472 38 S N 2.284 118.000 115.700 0.026 0.000 2.370 38 S HA -0.175 4.295 4.470 0.000 0.000 0.226 38 S C 1.672 176.300 174.600 0.047 0.000 1.033 38 S CA 1.091 59.313 58.200 0.036 0.000 1.011 38 S CB -0.332 62.884 63.200 0.026 0.000 0.852 38 S HN 0.594 nan 8.310 nan 0.000 0.457 39 E N 1.408 121.628 120.200 0.034 0.000 2.072 39 E HA -0.091 4.259 4.350 0.000 0.000 0.190 39 E C 1.983 178.608 176.600 0.043 0.000 0.982 39 E CA 0.852 57.273 56.400 0.036 0.000 0.803 39 E CB -0.066 29.647 29.700 0.023 0.000 0.755 39 E HN 0.570 nan 8.360 nan 0.000 0.453 40 K N 0.072 120.493 120.400 0.035 0.000 2.280 40 K HA -0.090 4.230 4.320 0.000 0.000 0.202 40 K C 1.809 178.435 176.600 0.043 0.000 1.047 40 K CA 0.700 57.007 56.287 0.033 0.000 0.942 40 K CB 0.049 32.564 32.500 0.024 0.000 0.739 40 K HN 0.218 nan 8.250 nan 0.000 0.457 41 L N -0.553 120.703 121.223 0.056 0.000 2.592 41 L HA 0.117 4.457 4.340 0.000 0.000 0.227 41 L C 0.971 177.932 176.870 0.151 0.000 1.127 41 L CA 0.214 55.091 54.840 0.062 0.000 0.884 41 L CB 0.315 42.404 42.059 0.050 0.000 1.065 41 L HN 0.422 nan 8.230 nan 0.000 0.457 42 G N -0.270 108.632 108.800 0.170 0.000 2.141 42 G HA2 -0.134 3.826 3.960 0.000 0.000 0.231 42 G HA3 -0.134 3.826 3.960 0.000 0.000 0.231 42 G C 0.659 175.668 174.900 0.181 0.000 0.984 42 G CA -0.122 45.123 45.100 0.241 0.000 0.660 42 G HN 0.684 nan 8.290 nan 0.000 0.525 43 G N -1.527 107.354 108.800 0.135 0.000 2.754 43 G HA2 0.459 4.419 3.960 0.000 0.000 0.215 43 G HA3 0.459 4.419 3.960 0.000 0.000 0.215 43 G C 0.231 175.181 174.900 0.084 0.000 1.121 43 G CA 0.866 45.996 45.100 0.050 0.000 0.954 43 G HN 2.166 nan 8.290 nan 0.000 0.511 44 A N 0.213 123.114 122.820 0.136 0.000 2.312 44 A HA 0.943 5.263 4.320 0.000 0.000 0.328 44 A C 0.177 177.795 177.584 0.056 0.000 1.158 44 A CA -0.065 52.056 52.037 0.138 0.000 0.821 44 A CB 1.537 20.623 19.000 0.143 0.000 1.170 44 A HN 0.979 nan 8.150 nan 0.000 0.490 45 K N 1.693 122.112 120.400 0.033 0.000 2.501 45 K HA 0.525 4.845 4.320 0.000 0.000 0.252 45 K C -1.672 174.917 176.600 -0.018 0.000 0.934 45 K CA -0.597 55.691 56.287 0.002 0.000 0.797 45 K CB 2.034 34.528 32.500 -0.010 0.000 1.270 45 K HN 0.427 nan 8.250 nan 0.000 0.431 46 V N 5.243 125.141 119.914 -0.027 0.000 2.415 46 V HA 0.018 4.138 4.120 0.000 0.000 0.267 46 V C 1.151 177.205 176.094 -0.067 0.000 1.042 46 V CA -0.060 62.208 62.300 -0.054 0.000 1.000 46 V CB 0.741 32.541 31.823 -0.040 0.000 1.015 46 V HN 0.710 nan 8.190 nan 0.000 0.478 47 V N 2.127 121.977 119.914 -0.106 0.000 3.644 47 V HA 0.719 4.839 4.120 0.000 0.000 0.267 47 V C 0.656 176.672 176.094 -0.129 0.000 1.277 47 V CA 0.726 62.962 62.300 -0.107 0.000 1.096 47 V CB 0.067 31.823 31.823 -0.112 0.000 0.828 47 V HN 0.890 nan 8.190 nan 0.000 0.446 48 A N 0.517 123.224 122.820 -0.188 0.000 2.566 48 A HA 0.767 5.087 4.320 0.000 0.000 0.297 48 A C -0.291 177.202 177.584 -0.152 0.000 1.059 48 A CA 0.223 52.148 52.037 -0.187 0.000 0.691 48 A CB 1.422 20.213 19.000 -0.348 0.000 1.282 48 A HN 0.759 nan 8.150 nan 0.000 0.401 49 T N -1.077 113.494 114.554 0.028 0.000 2.906 49 T HA 0.989 5.339 4.350 0.000 0.000 0.295 49 T C -0.312 174.565 174.700 0.295 0.000 1.075 49 T CA -0.109 62.086 62.100 0.158 0.000 1.005 49 T CB 1.800 70.726 68.868 0.096 0.000 1.136 49 T HN 2.429 nan 8.240 nan 0.000 0.498 50 A N 0.815 123.840 122.820 0.343 0.000 2.609 50 A HA 0.793 5.113 4.320 0.000 0.000 0.291 50 A C -1.472 176.177 177.584 0.109 0.000 1.096 50 A CA -0.829 51.334 52.037 0.211 0.000 0.684 50 A CB 1.603 20.717 19.000 0.189 0.000 1.282 50 A HN 1.073 nan 8.150 nan 0.000 0.412 51 V N 0.730 120.672 119.914 0.046 0.000 2.656 51 V HA 0.716 4.836 4.120 0.000 0.000 0.307 51 V C -0.286 175.797 176.094 -0.018 0.000 1.051 51 V CA -0.393 61.918 62.300 0.018 0.000 0.893 51 V CB 1.440 33.276 31.823 0.022 0.000 0.999 51 V HN 1.436 nan 8.190 nan 0.000 0.426 52 V N 2.700 122.595 119.914 -0.031 0.000 3.040 52 V HA 0.809 4.929 4.120 0.000 0.000 0.312 52 V C -2.729 173.348 176.094 -0.029 0.000 1.115 52 V CA -2.481 59.792 62.300 -0.046 0.000 0.998 52 V CB 2.270 34.044 31.823 -0.081 0.000 1.042 52 V HN 0.661 nan 8.190 nan 0.000 0.433 53 P HA 0.214 nan 4.420 nan 0.000 0.275 53 P C -0.686 176.602 177.300 -0.021 0.000 1.266 53 P CA -0.137 62.952 63.100 -0.020 0.000 0.793 53 P CB 0.531 32.220 31.700 -0.019 0.000 1.074 54 D N 1.185 121.577 120.400 -0.014 0.000 2.600 54 D HA 0.105 4.745 4.640 0.000 0.000 0.226 54 D C -0.137 176.154 176.300 -0.015 0.000 1.119 54 D CA 0.782 54.775 54.000 -0.012 0.000 1.051 54 D CB -0.146 40.651 40.800 -0.005 0.000 1.106 54 D HN 0.340 nan 8.370 nan 0.000 0.491 55 E N 0.254 120.440 120.200 -0.022 0.000 2.274 55 E HA 0.127 4.477 4.350 0.000 0.000 0.269 55 E C 0.896 177.479 176.600 -0.029 0.000 0.891 55 E CA -0.574 55.812 56.400 -0.024 0.000 0.784 55 E CB 2.372 32.057 29.700 -0.026 0.000 1.225 55 E HN -0.119 nan 8.360 nan 0.000 0.412 56 V N 2.642 122.541 119.914 -0.026 0.000 2.287 56 V HA -0.302 3.818 4.120 0.000 0.000 0.248 56 V C 2.189 178.263 176.094 -0.034 0.000 1.053 56 V CA 2.462 64.746 62.300 -0.027 0.000 1.027 56 V CB -0.269 31.541 31.823 -0.023 0.000 0.646 56 V HN 0.758 nan 8.190 nan 0.000 0.447 57 E N -0.289 119.891 120.200 -0.033 0.000 2.106 57 E HA -0.214 4.136 4.350 0.000 0.000 0.192 57 E C 2.467 179.037 176.600 -0.051 0.000 0.984 57 E CA 0.893 57.270 56.400 -0.037 0.000 0.806 57 E CB 0.013 29.695 29.700 -0.031 0.000 0.750 57 E HN 0.409 nan 8.360 nan 0.000 0.458 58 R N 0.257 120.724 120.500 -0.054 0.000 2.075 58 R HA -0.091 4.249 4.340 0.000 0.000 0.232 58 R C 2.445 178.685 176.300 -0.100 0.000 1.126 58 R CA 1.086 57.142 56.100 -0.073 0.000 0.963 58 R CB -0.574 29.687 30.300 -0.065 0.000 0.858 58 R HN 0.354 nan 8.270 nan 0.000 0.435 59 I N 1.081 121.600 120.570 -0.084 0.000 2.179 59 I HA -0.277 3.893 4.170 0.000 0.000 0.242 59 I C 2.395 178.453 176.117 -0.099 0.000 1.088 59 I CA 1.433 62.677 61.300 -0.095 0.000 1.357 59 I CB -0.288 37.677 38.000 -0.058 0.000 1.051 59 I HN 0.096 nan 8.210 nan 0.000 0.409 60 K N 0.556 120.914 120.400 -0.070 0.000 2.044 60 K HA -0.226 4.094 4.320 0.000 0.000 0.210 60 K C 1.786 178.340 176.600 -0.078 0.000 1.049 60 K CA 1.869 58.121 56.287 -0.059 0.000 0.927 60 K CB -0.270 32.206 32.500 -0.041 0.000 0.713 60 K HN 0.272 nan 8.250 nan 0.000 0.443 61 D N 0.764 121.109 120.400 -0.091 0.000 2.117 61 D HA -0.149 4.491 4.640 0.000 0.000 0.197 61 D C 1.831 178.036 176.300 -0.158 0.000 0.987 61 D CA 0.834 54.775 54.000 -0.099 0.000 0.829 61 D CB -0.113 40.633 40.800 -0.090 0.000 0.961 61 D HN 0.157 nan 8.370 nan 0.000 0.460 62 I N 0.212 120.632 120.570 -0.249 0.000 2.286 62 I HA -0.178 3.992 4.170 0.000 0.000 0.245 62 I C 2.083 177.949 176.117 -0.418 0.000 1.104 62 I CA 0.748 61.764 61.300 -0.474 0.000 1.397 62 I CB 0.125 37.719 38.000 -0.676 0.000 1.072 62 I HN -0.069 nan 8.210 nan 0.000 0.417 63 L N 0.007 121.099 121.223 -0.219 0.000 2.083 63 L HA -0.241 4.099 4.340 0.000 0.000 0.209 63 L C 2.562 179.440 176.870 0.014 0.000 1.083 63 L CA 1.462 56.273 54.840 -0.049 0.000 0.752 63 L CB -0.746 41.304 42.059 -0.015 0.000 0.899 63 L HN 0.333 nan 8.230 nan 0.000 0.433 64 Q N -0.110 119.677 119.800 -0.023 0.000 2.046 64 Q HA -0.234 4.106 4.340 0.000 0.000 0.200 64 Q C 2.256 178.276 176.000 0.033 0.000 0.975 64 Q CA 1.466 57.273 55.803 0.008 0.000 0.836 64 Q CB -0.077 28.654 28.738 -0.011 0.000 0.896 64 Q HN 0.348 nan 8.270 nan 0.000 0.428 65 K N -0.071 120.330 120.400 0.000 0.000 2.026 65 K HA -0.179 4.141 4.320 0.000 0.000 0.208 65 K C 1.704 178.424 176.600 0.200 0.000 1.048 65 K CA 1.278 57.596 56.287 0.051 0.000 0.929 65 K CB -0.025 32.467 32.500 -0.014 0.000 0.713 65 K HN 0.226 nan 8.250 nan 0.000 0.439 66 W N 1.087 122.392 121.300 0.008 0.000 2.374 66 W HA -0.048 4.612 4.660 0.000 0.000 0.288 66 W C 2.354 178.880 176.519 0.011 0.000 1.218 66 W CA 0.794 58.145 57.345 0.010 0.000 1.245 66 W CB -0.847 28.619 29.460 0.010 0.000 1.126 66 W HN 0.119 nan 8.180 nan 0.000 0.545 67 S N -0.301 115.536 115.700 0.229 0.000 2.371 67 S HA -0.107 4.363 4.470 0.000 0.000 0.221 67 S C 1.237 175.894 174.600 0.093 0.000 1.036 67 S CA 1.420 59.699 58.200 0.131 0.000 0.965 67 S CB -0.203 63.056 63.200 0.099 0.000 0.845 67 S HN 0.103 nan 8.310 nan 0.000 0.475 68 D N 0.410 120.861 120.400 0.086 0.000 2.240 68 D HA 0.118 4.758 4.640 0.000 0.000 0.206 68 D C 1.771 178.107 176.300 0.060 0.000 0.963 68 D CA 0.535 54.570 54.000 0.059 0.000 0.863 68 D CB 0.050 40.877 40.800 0.045 0.000 0.973 68 D HN 0.222 nan 8.370 nan 0.000 0.501 69 V N 0.659 120.621 119.914 0.079 0.000 2.743 69 V HA 0.000 4.120 4.120 0.000 0.000 0.237 69 V C 1.266 177.406 176.094 0.076 0.000 1.113 69 V CA 0.775 63.118 62.300 0.072 0.000 1.141 69 V CB 0.134 32.002 31.823 0.075 0.000 0.873 69 V HN -0.036 nan 8.190 nan 0.000 0.486 70 D N 0.249 120.716 120.400 0.112 0.000 2.355 70 D HA 0.015 4.655 4.640 0.000 0.000 0.218 70 D C 0.529 176.848 176.300 0.032 0.000 1.004 70 D CA 0.369 54.417 54.000 0.081 0.000 0.880 70 D CB 0.078 40.952 40.800 0.123 0.000 0.911 70 D HN 0.634 nan 8.370 nan 0.000 0.528 71 E N -0.091 120.136 120.200 0.046 0.000 2.694 71 E HA -0.173 4.177 4.350 0.000 0.000 0.272 71 E C -0.039 176.564 176.600 0.005 0.000 1.040 71 E CA 0.190 56.605 56.400 0.026 0.000 0.809 71 E CB -1.408 28.302 29.700 0.016 0.000 1.389 71 E HN 0.253 nan 8.360 nan 0.000 0.413 72 M N 0.807 120.402 119.600 -0.008 0.000 2.250 72 M HA 0.037 4.517 4.480 0.000 0.000 0.325 72 M C 1.254 177.560 176.300 0.009 0.000 1.084 72 M CA 0.844 56.116 55.300 -0.045 0.000 1.161 72 M CB 0.138 32.672 32.600 -0.110 0.000 1.481 72 M HN 0.017 nan 8.290 nan 0.000 0.449 73 D N 0.721 121.130 120.400 0.015 0.000 2.379 73 D HA 0.171 4.811 4.640 0.000 0.000 0.218 73 D C -0.127 176.178 176.300 0.009 0.000 1.006 73 D CA 0.513 54.540 54.000 0.045 0.000 0.893 73 D CB 0.644 41.524 40.800 0.133 0.000 1.019 73 D HN 0.293 nan 8.370 nan 0.000 0.503 74 L N 1.114 122.334 121.223 -0.005 0.000 2.438 74 L HA 0.441 4.781 4.340 0.000 0.000 0.270 74 L C -1.629 175.241 176.870 -0.000 0.000 0.972 74 L CA -0.533 54.300 54.840 -0.012 0.000 0.831 74 L CB 2.048 44.087 42.059 -0.034 0.000 1.273 74 L HN -0.208 nan 8.230 nan 0.000 0.405 75 I N 6.047 126.644 120.570 0.045 0.000 2.389 75 I HA 0.398 4.568 4.170 0.000 0.000 0.288 75 I C -0.817 175.356 176.117 0.093 0.000 0.999 75 I CA -0.534 60.829 61.300 0.104 0.000 1.129 75 I CB 1.562 39.697 38.000 0.225 0.000 1.288 75 I HN 0.428 nan 8.210 nan 0.000 0.444 76 L N 6.033 127.309 121.223 0.089 0.000 2.282 76 L HA 0.494 4.834 4.340 0.000 0.000 0.288 76 L C 0.429 177.364 176.870 0.108 0.000 1.033 76 L CA -0.540 54.347 54.840 0.077 0.000 0.807 76 L CB 1.612 43.702 42.059 0.051 0.000 1.209 76 L HN 0.607 nan 8.230 nan 0.000 0.423 77 T N 1.433 116.040 114.554 0.088 0.000 2.902 77 T HA 0.742 5.092 4.350 0.000 0.000 0.283 77 T C -0.469 174.267 174.700 0.059 0.000 1.009 77 T CA -0.766 61.383 62.100 0.081 0.000 1.051 77 T CB 1.444 70.348 68.868 0.060 0.000 0.999 77 T HN 0.383 nan 8.240 nan 0.000 0.474 78 L N 2.245 123.500 121.223 0.053 0.000 2.372 78 L HA 0.729 5.069 4.340 0.000 0.000 0.274 78 L C 0.669 177.558 176.870 0.033 0.000 0.988 78 L CA -0.670 54.194 54.840 0.042 0.000 0.833 78 L CB 1.193 43.277 42.059 0.042 0.000 1.236 78 L HN 1.319 nan 8.230 nan 0.000 0.410 79 G N 1.106 109.924 108.800 0.030 0.000 2.663 79 G HA2 0.299 4.259 3.960 0.000 0.000 0.686 79 G HA3 0.299 4.259 3.960 0.000 0.000 0.686 79 G C 0.366 175.281 174.900 0.025 0.000 1.288 79 G CA -0.216 44.899 45.100 0.025 0.000 0.836 79 G HN 1.352 nan 8.290 nan 0.000 0.584 80 G N -1.586 107.229 108.800 0.025 0.000 2.160 80 G HA2 0.078 4.038 3.960 0.000 0.000 0.251 80 G HA3 0.078 4.038 3.960 0.000 0.000 0.251 80 G C 1.272 176.194 174.900 0.036 0.000 1.008 80 G CA 1.805 46.920 45.100 0.026 0.000 0.724 80 G HN 2.620 nan 8.290 nan 0.000 0.514 81 T N -2.656 111.928 114.554 0.050 0.000 3.069 81 T HA 0.534 4.884 4.350 0.000 0.000 0.252 81 T C 1.591 176.360 174.700 0.115 0.000 1.053 81 T CA 1.141 63.281 62.100 0.066 0.000 0.964 81 T CB 0.805 69.710 68.868 0.063 0.000 1.005 81 T HN 1.208 nan 8.240 nan 0.000 0.532 82 G N 0.496 109.374 108.800 0.131 0.000 2.531 82 G HA2 0.462 4.422 3.960 0.000 0.000 0.253 82 G HA3 0.462 4.422 3.960 0.000 0.000 0.253 82 G C -0.196 174.907 174.900 0.339 0.000 1.439 82 G CA -0.691 44.551 45.100 0.238 0.000 1.056 82 G HN 0.184 nan 8.290 nan 0.000 0.555 83 F N 0.399 120.355 119.950 0.009 0.000 2.727 83 F HA 0.214 4.741 4.527 0.000 0.000 0.302 83 F C 2.020 177.823 175.800 0.004 0.000 1.097 83 F CA -0.193 57.812 58.000 0.009 0.000 1.330 83 F CB -0.321 38.688 39.000 0.016 0.000 1.084 83 F HN 0.325 nan 8.300 nan 0.000 0.578 84 T N -2.316 112.333 114.554 0.159 0.000 2.868 84 T HA 0.154 4.504 4.350 0.000 0.000 0.292 84 T C -1.481 173.245 174.700 0.044 0.000 1.028 84 T CA -1.528 60.622 62.100 0.084 0.000 1.059 84 T CB 1.409 70.309 68.868 0.055 0.000 0.991 84 T HN -0.179 nan 8.240 nan 0.000 0.531 85 P HA -0.034 nan 4.420 nan 0.000 0.219 85 P C 1.343 178.645 177.300 0.004 0.000 1.146 85 P CA 0.867 63.972 63.100 0.008 0.000 0.808 85 P CB 0.119 31.822 31.700 0.006 0.000 0.779 86 R N -0.765 119.741 120.500 0.010 0.000 2.310 86 R HA 0.077 4.417 4.340 0.000 0.000 0.202 86 R C -0.186 176.118 176.300 0.008 0.000 0.933 86 R CA 0.369 56.472 56.100 0.005 0.000 1.054 86 R CB -0.261 30.041 30.300 0.005 0.000 0.985 86 R HN 0.266 nan 8.270 nan 0.000 0.489 87 D N 1.784 122.194 120.400 0.016 0.000 2.402 87 D HA 0.028 4.668 4.640 0.000 0.000 0.235 87 D C 1.085 177.389 176.300 0.007 0.000 1.226 87 D CA 0.202 54.214 54.000 0.021 0.000 0.918 87 D CB 1.320 42.149 40.800 0.048 0.000 1.043 87 D HN -0.016 nan 8.370 nan 0.000 0.506 88 V N -0.111 119.803 119.914 0.001 0.000 3.346 88 V HA 0.065 4.185 4.120 0.000 0.000 0.309 88 V C 1.584 177.674 176.094 -0.006 0.000 1.457 88 V CA -0.218 62.077 62.300 -0.008 0.000 1.069 88 V CB 0.386 32.201 31.823 -0.012 0.000 0.944 88 V HN 0.166 nan 8.190 nan 0.000 0.449 89 T N 2.218 116.773 114.554 0.001 0.000 2.720 89 T HA -0.048 4.302 4.350 0.000 0.000 0.268 89 T C -0.246 174.456 174.700 0.003 0.000 1.037 89 T CA 2.622 64.723 62.100 0.002 0.000 1.144 89 T CB -1.039 67.836 68.868 0.011 0.000 0.864 89 T HN 0.518 nan 8.240 nan 0.000 0.444 90 P HA -0.000 nan 4.420 nan 0.000 0.217 90 P C 1.257 178.555 177.300 -0.003 0.000 1.150 90 P CA 1.008 64.111 63.100 0.005 0.000 0.832 90 P CB 0.004 31.707 31.700 0.006 0.000 0.787 91 E N -0.264 119.930 120.200 -0.010 0.000 2.072 91 E HA -0.090 4.260 4.350 0.000 0.000 0.191 91 E C 2.146 178.739 176.600 -0.012 0.000 0.985 91 E CA 1.398 57.790 56.400 -0.014 0.000 0.801 91 E CB -1.224 28.465 29.700 -0.019 0.000 0.750 91 E HN 0.111 nan 8.360 nan 0.000 0.452 92 A N 0.198 123.011 122.820 -0.013 0.000 1.902 92 A HA -0.188 4.132 4.320 0.000 0.000 0.217 92 A C 2.346 179.924 177.584 -0.010 0.000 1.181 92 A CA 2.037 54.065 52.037 -0.015 0.000 0.623 92 A CB -0.989 17.998 19.000 -0.021 0.000 0.818 92 A HN 0.270 nan 8.150 nan 0.000 0.443 93 T N 0.099 114.651 114.554 -0.004 0.000 2.746 93 T HA -0.132 4.218 4.350 0.000 0.000 0.267 93 T C 1.892 176.594 174.700 0.005 0.000 1.039 93 T CA 1.746 63.848 62.100 0.004 0.000 1.142 93 T CB -0.219 68.656 68.868 0.012 0.000 0.866 93 T HN 0.553 nan 8.240 nan 0.000 0.444 94 K N 0.946 121.347 120.400 0.002 0.000 2.147 94 K HA -0.060 4.260 4.320 0.000 0.000 0.205 94 K C 2.339 178.939 176.600 -0.000 0.000 1.049 94 K CA 1.056 57.344 56.287 0.001 0.000 0.936 94 K CB -0.058 32.441 32.500 -0.001 0.000 0.722 94 K HN 0.293 nan 8.250 nan 0.000 0.446 95 K N 0.451 120.849 120.400 -0.004 0.000 2.097 95 K HA -0.114 4.206 4.320 0.000 0.000 0.205 95 K C 2.110 178.709 176.600 -0.002 0.000 1.050 95 K CA 1.563 57.848 56.287 -0.005 0.000 0.938 95 K CB 0.008 32.503 32.500 -0.009 0.000 0.718 95 K HN 0.141 nan 8.250 nan 0.000 0.442 96 V N -0.021 119.893 119.914 0.000 0.000 2.992 96 V HA 0.120 4.240 4.120 0.000 0.000 0.250 96 V C 1.033 177.133 176.094 0.010 0.000 1.090 96 V CA -0.100 62.202 62.300 0.004 0.000 1.101 96 V CB -0.690 31.135 31.823 0.004 0.000 0.743 96 V HN 0.202 nan 8.190 nan 0.000 0.468 97 I N -0.656 119.920 120.570 0.011 0.000 2.696 97 I HA 0.354 4.524 4.170 0.000 0.000 0.284 97 I C 1.036 177.158 176.117 0.009 0.000 1.129 97 I CA 0.051 61.358 61.300 0.012 0.000 1.410 97 I CB 0.850 38.858 38.000 0.013 0.000 1.399 97 I HN 0.073 nan 8.210 nan 0.000 0.579 98 E N 3.492 123.697 120.200 0.009 0.000 2.244 98 E HA 0.210 4.560 4.350 0.000 0.000 0.196 98 E C -0.152 176.451 176.600 0.004 0.000 0.939 98 E CA 0.227 56.631 56.400 0.006 0.000 0.884 98 E CB 0.447 30.151 29.700 0.007 0.000 0.850 98 E HN 0.587 nan 8.360 nan 0.000 0.481 99 R N 1.527 122.029 120.500 0.004 0.000 2.483 99 R HA 0.278 4.618 4.340 0.000 0.000 0.303 99 R C -0.973 175.329 176.300 0.003 0.000 0.987 99 R CA -0.286 55.815 56.100 0.001 0.000 0.881 99 R CB 1.932 32.231 30.300 -0.002 0.000 1.177 99 R HN 0.032 nan 8.270 nan 0.000 0.451 100 E N 1.228 121.431 120.200 0.004 0.000 2.383 100 E HA 0.068 4.418 4.350 0.000 0.000 0.264 100 E C 0.020 176.624 176.600 0.007 0.000 1.050 100 E CA 0.102 56.507 56.400 0.008 0.000 0.896 100 E CB 0.920 30.627 29.700 0.011 0.000 0.982 100 E HN 0.485 nan 8.360 nan 0.000 0.424 101 T N -0.620 113.941 114.554 0.011 0.000 3.390 101 T HA 0.226 4.576 4.350 0.000 0.000 0.351 101 T C -2.024 172.692 174.700 0.027 0.000 1.759 101 T CA -1.620 60.486 62.100 0.011 0.000 1.561 101 T CB 0.722 69.592 68.868 0.004 0.000 1.011 101 T HN 0.218 nan 8.240 nan 0.000 0.689 102 P HA 0.007 nan 4.420 nan 0.000 0.221 102 P C 1.848 179.203 177.300 0.092 0.000 1.150 102 P CA 0.775 63.912 63.100 0.061 0.000 0.800 102 P CB -0.270 31.464 31.700 0.056 0.000 0.787 103 G N 0.656 109.490 108.800 0.055 0.000 2.432 103 G HA2 -0.184 3.776 3.960 0.000 0.000 0.219 103 G HA3 -0.184 3.776 3.960 0.000 0.000 0.219 103 G C 1.647 176.612 174.900 0.108 0.000 1.135 103 G CA 0.344 45.480 45.100 0.060 0.000 0.767 103 G HN 0.230 nan 8.290 nan 0.000 0.550 104 L N -0.176 121.091 121.223 0.074 0.000 2.056 104 L HA 0.021 4.361 4.340 0.000 0.000 0.207 104 L C 2.857 179.780 176.870 0.089 0.000 1.078 104 L CA 0.545 55.426 54.840 0.069 0.000 0.749 104 L CB -0.453 41.629 42.059 0.038 0.000 0.901 104 L HN 0.193 nan 8.230 nan 0.000 0.433 105 L N -1.236 120.042 121.223 0.093 0.000 2.093 105 L HA -0.222 4.118 4.340 0.000 0.000 0.208 105 L C 2.566 179.496 176.870 0.099 0.000 1.085 105 L CA 1.243 56.132 54.840 0.081 0.000 0.755 105 L CB -0.574 41.527 42.059 0.070 0.000 0.904 105 L HN 0.142 nan 8.230 nan 0.000 0.435 106 F N 1.018 120.975 119.950 0.012 0.000 2.069 106 F HA -0.245 4.282 4.527 0.000 0.000 0.298 106 F C 2.464 178.270 175.800 0.011 0.000 1.113 106 F CA 2.067 60.074 58.000 0.011 0.000 1.214 106 F CB -0.086 38.919 39.000 0.009 0.000 0.978 106 F HN -0.071 nan 8.300 nan 0.000 0.474 107 V N -1.152 118.955 119.914 0.322 0.000 2.427 107 V HA -0.268 3.852 4.120 0.000 0.000 0.248 107 V C 2.160 178.297 176.094 0.072 0.000 1.051 107 V CA 1.904 64.331 62.300 0.213 0.000 1.048 107 V CB -0.880 31.042 31.823 0.166 0.000 0.666 107 V HN 0.467 nan 8.190 nan 0.000 0.456 108 M N -0.706 118.925 119.600 0.051 0.000 2.117 108 M HA -0.133 4.347 4.480 0.000 0.000 0.262 108 M C 2.314 178.604 176.300 -0.016 0.000 1.065 108 M CA 2.681 57.993 55.300 0.020 0.000 1.114 108 M CB -0.443 32.172 32.600 0.026 0.000 1.361 108 M HN 0.481 nan 8.290 nan 0.000 0.408 109 M N 0.441 120.007 119.600 -0.056 0.000 2.099 109 M HA -0.191 4.289 4.480 0.000 0.000 0.262 109 M C 2.123 178.338 176.300 -0.142 0.000 1.067 109 M CA 1.877 57.114 55.300 -0.105 0.000 1.124 109 M CB -0.618 31.888 32.600 -0.156 0.000 1.353 109 M HN 0.224 nan 8.290 nan 0.000 0.410 110 Q N -0.384 119.292 119.800 -0.207 0.000 2.061 110 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 110 Q C 1.726 177.686 176.000 -0.066 0.000 0.984 110 Q CA 1.869 57.568 55.803 -0.174 0.000 0.846 110 Q CB -0.075 28.577 28.738 -0.143 0.000 0.902 110 Q HN 0.509 nan 8.270 nan 0.000 0.421 111 E N -0.126 120.057 120.200 -0.028 0.000 2.107 111 E HA -0.071 4.279 4.350 0.000 0.000 0.191 111 E C 2.153 178.745 176.600 -0.013 0.000 0.982 111 E CA 0.968 57.364 56.400 -0.007 0.000 0.809 111 E CB -0.127 29.580 29.700 0.013 0.000 0.756 111 E HN 0.253 nan 8.360 nan 0.000 0.459 112 S N 1.282 116.971 115.700 -0.018 0.000 2.382 112 S HA -0.065 4.405 4.470 0.000 0.000 0.228 112 S C 2.100 176.687 174.600 -0.022 0.000 1.027 112 S CA 0.634 58.827 58.200 -0.011 0.000 0.991 112 S CB -0.185 63.011 63.200 -0.006 0.000 0.823 112 S HN 0.180 nan 8.310 nan 0.000 0.469 113 L N 0.980 122.176 121.223 -0.043 0.000 2.275 113 L HA -0.062 4.278 4.340 0.000 0.000 0.215 113 L C 2.193 179.035 176.870 -0.047 0.000 1.119 113 L CA 0.975 55.782 54.840 -0.056 0.000 0.790 113 L CB -0.332 41.680 42.059 -0.079 0.000 0.919 113 L HN 0.246 nan 8.230 nan 0.000 0.443 114 K N -0.029 120.352 120.400 -0.033 0.000 2.211 114 K HA -0.081 4.239 4.320 0.000 0.000 0.203 114 K C 1.893 178.483 176.600 -0.016 0.000 1.050 114 K CA 1.061 57.334 56.287 -0.023 0.000 0.945 114 K CB 0.030 32.522 32.500 -0.013 0.000 0.732 114 K HN 0.312 nan 8.250 nan 0.000 0.451 115 I N -0.636 119.927 120.570 -0.010 0.000 2.429 115 I HA -0.068 4.102 4.170 0.000 0.000 0.247 115 I C 1.051 177.171 176.117 0.005 0.000 1.099 115 I CA 0.532 61.833 61.300 0.002 0.000 1.422 115 I CB 0.530 38.537 38.000 0.011 0.000 1.112 115 I HN -0.029 nan 8.210 nan 0.000 0.430 116 T N 0.116 114.670 114.554 -0.000 0.000 3.041 116 T HA 0.281 4.631 4.350 0.000 0.000 0.321 116 T C -2.282 172.371 174.700 -0.079 0.000 1.184 116 T CA -1.545 60.555 62.100 0.000 0.000 1.050 116 T CB 1.867 70.801 68.868 0.111 0.000 1.159 116 T HN -0.203 nan 8.240 nan 0.000 0.469 117 P HA 0.036 nan 4.420 nan 0.000 0.222 117 P C 1.250 178.344 177.300 -0.344 0.000 1.147 117 P CA 0.903 63.812 63.100 -0.319 0.000 0.790 117 P CB -0.136 31.283 31.700 -0.469 0.000 0.780 118 F N 0.640 120.549 119.950 -0.069 0.000 2.546 118 F HA 0.004 4.531 4.527 0.000 0.000 0.298 118 F C 2.505 178.254 175.800 -0.085 0.000 1.120 118 F CA 0.501 58.446 58.000 -0.091 0.000 1.456 118 F CB -0.981 37.970 39.000 -0.081 0.000 1.088 118 F HN -0.050 nan 8.300 nan 0.000 0.572 119 A N 1.174 124.025 122.820 0.052 0.000 1.986 119 A HA -0.273 4.047 4.320 0.000 0.000 0.220 119 A C 2.258 179.843 177.584 0.001 0.000 1.171 119 A CA 1.896 53.945 52.037 0.020 0.000 0.640 119 A CB -0.900 18.095 19.000 -0.009 0.000 0.811 119 A HN 0.590 nan 8.150 nan 0.000 0.451 120 M N -1.266 118.316 119.600 -0.031 0.000 2.549 120 M HA 0.068 4.548 4.480 0.000 0.000 0.260 120 M C 1.058 177.357 176.300 -0.001 0.000 1.076 120 M CA 1.524 56.809 55.300 -0.026 0.000 1.090 120 M CB -0.473 32.093 32.600 -0.056 0.000 1.418 120 M HN 0.251 nan 8.290 nan 0.000 0.486 121 L N 0.883 122.070 121.223 -0.060 0.000 2.558 121 L HA 0.335 4.675 4.340 0.000 0.000 0.225 121 L C 1.140 178.092 176.870 0.136 0.000 1.128 121 L CA -0.543 54.194 54.840 -0.172 0.000 0.868 121 L CB -0.558 41.267 42.059 -0.390 0.000 1.006 121 L HN 0.346 nan 8.230 nan 0.000 0.454 122 A N 0.856 123.742 122.820 0.111 0.000 2.409 122 A HA 0.311 4.631 4.320 0.000 0.000 0.267 122 A C 0.766 178.437 177.584 0.145 0.000 1.127 122 A CA -0.232 51.878 52.037 0.121 0.000 0.795 122 A CB 0.052 19.093 19.000 0.068 0.000 1.061 122 A HN 0.351 nan 8.150 nan 0.000 0.502 123 R N 2.356 122.941 120.500 0.141 0.000 2.552 123 R HA 0.146 4.486 4.340 0.000 0.000 0.314 123 R C -0.049 176.282 176.300 0.052 0.000 1.041 123 R CA -0.105 56.050 56.100 0.092 0.000 1.076 123 R CB 0.255 30.588 30.300 0.055 0.000 1.290 123 R HN 0.663 nan 8.270 nan 0.000 0.563 124 S N 1.533 117.265 115.700 0.054 0.000 2.573 124 S HA 0.121 4.591 4.470 0.000 0.000 0.297 124 S C 0.416 175.036 174.600 0.033 0.000 1.280 124 S CA -0.074 58.150 58.200 0.040 0.000 1.061 124 S CB 0.812 64.036 63.200 0.040 0.000 0.812 124 S HN 0.438 nan 8.310 nan 0.000 0.500 125 A N 1.792 124.629 122.820 0.028 0.000 2.313 125 A HA 0.942 5.262 4.320 0.000 0.000 0.323 125 A C -0.219 177.381 177.584 0.027 0.000 1.133 125 A CA -0.417 51.635 52.037 0.025 0.000 0.847 125 A CB 1.342 20.353 19.000 0.018 0.000 1.308 125 A HN 1.323 nan 8.150 nan 0.000 0.475 126 A N -0.795 122.040 122.820 0.026 0.000 2.566 126 A HA 0.861 5.181 4.320 0.000 0.000 0.297 126 A C -0.243 177.353 177.584 0.020 0.000 1.059 126 A CA 0.186 52.238 52.037 0.025 0.000 0.691 126 A CB 1.088 20.104 19.000 0.027 0.000 1.282 126 A HN 2.580 nan 8.150 nan 0.000 0.401 127 G N -0.298 108.512 108.800 0.017 0.000 2.340 127 G HA2 0.551 4.511 3.960 0.000 0.000 0.299 127 G HA3 0.551 4.511 3.960 0.000 0.000 0.299 127 G C -1.794 173.113 174.900 0.010 0.000 1.291 127 G CA -0.475 44.632 45.100 0.011 0.000 0.841 127 G HN 0.896 nan 8.290 nan 0.000 0.500 128 I N 0.467 121.041 120.570 0.006 0.000 2.441 128 I HA 0.604 4.774 4.170 0.000 0.000 0.295 128 I C 0.172 176.296 176.117 0.012 0.000 0.994 128 I CA -0.723 60.581 61.300 0.006 0.000 1.144 128 I CB 2.131 40.129 38.000 -0.004 0.000 1.314 128 I HN 0.419 nan 8.210 nan 0.000 0.445 129 R N 4.615 125.127 120.500 0.019 0.000 2.451 129 R HA 0.577 4.917 4.340 0.000 0.000 0.307 129 R C 0.460 176.774 176.300 0.024 0.000 0.965 129 R CA 0.306 56.419 56.100 0.022 0.000 0.865 129 R CB 1.311 31.629 30.300 0.030 0.000 1.174 129 R HN 0.902 nan 8.270 nan 0.000 0.455 130 G N 2.562 111.374 108.800 0.019 0.000 2.602 130 G HA2 -0.402 3.558 3.960 0.000 0.000 0.310 130 G HA3 -0.402 3.558 3.960 0.000 0.000 0.310 130 G C 0.115 175.026 174.900 0.018 0.000 1.183 130 G CA 0.571 45.683 45.100 0.020 0.000 0.979 130 G HN 0.914 nan 8.290 nan 0.000 0.545 131 S N -0.364 115.351 115.700 0.024 0.000 2.526 131 S HA 0.601 5.071 4.470 0.000 0.000 0.245 131 S C -0.013 174.604 174.600 0.028 0.000 1.103 131 S CA 0.776 58.990 58.200 0.024 0.000 1.095 131 S CB 0.690 63.908 63.200 0.031 0.000 0.826 131 S HN 0.980 nan 8.310 nan 0.000 0.468 132 T N 2.751 117.321 114.554 0.027 0.000 2.841 132 T HA 0.511 4.861 4.350 0.000 0.000 0.285 132 T C -0.968 173.744 174.700 0.021 0.000 0.991 132 T CA -0.520 61.599 62.100 0.031 0.000 0.966 132 T CB 1.503 70.404 68.868 0.055 0.000 0.962 132 T HN 0.347 nan 8.240 nan 0.000 0.438 133 L N 4.978 126.204 121.223 0.006 0.000 2.292 133 L HA 0.637 4.977 4.340 0.000 0.000 0.284 133 L C -1.013 175.869 176.870 0.020 0.000 1.065 133 L CA -0.387 54.452 54.840 -0.001 0.000 0.806 133 L CB 0.207 42.247 42.059 -0.031 0.000 1.175 133 L HN 0.610 nan 8.230 nan 0.000 0.431 134 I N 6.575 127.163 120.570 0.029 0.000 2.436 134 I HA 0.441 4.611 4.170 0.000 0.000 0.289 134 I C -0.717 175.421 176.117 0.036 0.000 1.010 134 I CA -0.421 60.906 61.300 0.046 0.000 1.098 134 I CB 1.587 39.619 38.000 0.054 0.000 1.266 134 I HN 0.479 nan 8.210 nan 0.000 0.434 135 I N 5.440 126.034 120.570 0.040 0.000 2.499 135 I HA 0.324 4.494 4.170 0.000 0.000 0.288 135 I C -0.735 175.406 176.117 0.041 0.000 1.048 135 I CA -0.805 60.516 61.300 0.034 0.000 1.062 135 I CB 1.788 39.804 38.000 0.027 0.000 1.238 135 I HN 0.467 nan 8.210 nan 0.000 0.426 136 N N 7.430 126.152 118.700 0.038 0.000 2.488 136 N HA 0.533 5.273 4.740 0.000 0.000 0.274 136 N C -0.743 174.789 175.510 0.037 0.000 1.111 136 N CA -0.004 53.068 53.050 0.038 0.000 0.974 136 N CB 1.424 39.931 38.487 0.035 0.000 1.089 136 N HN 0.516 nan 8.380 nan 0.000 0.465 137 M N 1.797 121.420 119.600 0.038 0.000 2.662 137 M HA 0.471 4.951 4.480 0.000 0.000 0.310 137 M C -2.354 173.967 176.300 0.034 0.000 1.204 137 M CA -1.970 53.351 55.300 0.035 0.000 0.891 137 M CB 2.444 35.064 32.600 0.033 0.000 1.732 137 M HN 0.168 nan 8.290 nan 0.000 0.467 138 P HA 0.113 nan 4.420 nan 0.000 0.272 138 P C 0.380 177.695 177.300 0.026 0.000 1.230 138 P CA -0.067 63.051 63.100 0.031 0.000 0.788 138 P CB 0.452 32.171 31.700 0.030 0.000 0.949 139 G N 0.700 109.513 108.800 0.022 0.000 2.572 139 G HA2 -0.129 3.831 3.960 0.000 0.000 0.216 139 G HA3 -0.129 3.831 3.960 0.000 0.000 0.216 139 G C 0.702 175.608 174.900 0.011 0.000 1.133 139 G CA 0.094 45.205 45.100 0.017 0.000 0.791 139 G HN 0.539 nan 8.290 nan 0.000 0.538 140 N N 1.303 120.007 118.700 0.007 0.000 2.411 140 N HA 0.034 4.774 4.740 0.000 0.000 0.265 140 N C -1.432 174.082 175.510 0.007 0.000 1.266 140 N CA -1.031 52.020 53.050 0.001 0.000 0.889 140 N CB 1.633 40.119 38.487 -0.001 0.000 1.069 140 N HN -0.086 nan 8.380 nan 0.000 0.476 141 P HA -0.116 nan 4.420 nan 0.000 0.217 141 P C 0.609 177.915 177.300 0.010 0.000 1.148 141 P CA 1.213 64.318 63.100 0.008 0.000 0.828 141 P CB 0.260 31.963 31.700 0.006 0.000 0.783 142 N N -0.900 117.805 118.700 0.009 0.000 2.457 142 N HA -0.017 4.723 4.740 0.000 0.000 0.180 142 N C 1.587 177.106 175.510 0.014 0.000 1.050 142 N CA 0.950 54.007 53.050 0.011 0.000 0.906 142 N CB -0.314 38.179 38.487 0.010 0.000 0.968 142 N HN 0.114 nan 8.380 nan 0.000 0.445 143 A N 1.090 123.919 122.820 0.015 0.000 1.898 143 A HA -0.073 4.247 4.320 0.000 0.000 0.216 143 A C 2.409 180.004 177.584 0.019 0.000 1.181 143 A CA 1.029 53.077 52.037 0.018 0.000 0.620 143 A CB -0.868 18.144 19.000 0.020 0.000 0.819 143 A HN 0.133 nan 8.150 nan 0.000 0.442 144 V N -0.041 119.885 119.914 0.019 0.000 2.332 144 V HA -0.204 3.916 4.120 0.000 0.000 0.248 144 V C 2.728 178.833 176.094 0.018 0.000 1.055 144 V CA 2.464 64.776 62.300 0.020 0.000 1.038 144 V CB -0.823 31.013 31.823 0.022 0.000 0.651 144 V HN 0.600 nan 8.190 nan 0.000 0.450 145 A N -0.470 122.359 122.820 0.016 0.000 1.902 145 A HA -0.249 4.071 4.320 0.000 0.000 0.217 145 A C 1.995 179.588 177.584 0.015 0.000 1.181 145 A CA 1.996 54.041 52.037 0.015 0.000 0.623 145 A CB -0.603 18.405 19.000 0.013 0.000 0.818 145 A HN 0.715 nan 8.150 nan 0.000 0.443 146 E N -0.886 119.323 120.200 0.015 0.000 2.072 146 E HA -0.163 4.187 4.350 0.000 0.000 0.191 146 E C 2.039 178.649 176.600 0.017 0.000 0.985 146 E CA 1.333 57.742 56.400 0.015 0.000 0.801 146 E CB -0.389 29.320 29.700 0.015 0.000 0.750 146 E HN 0.662 nan 8.360 nan 0.000 0.452 147 C N 0.599 119.909 119.300 0.018 0.000 2.446 147 C HA -0.057 4.403 4.460 0.000 0.000 0.277 147 C C 2.562 177.564 174.990 0.021 0.000 1.275 147 C CA 0.385 59.415 59.018 0.020 0.000 1.727 147 C CB -0.486 27.268 27.740 0.022 0.000 2.010 147 C HN 0.470 nan 8.230 nan 0.000 0.486 148 M N 0.552 120.163 119.600 0.018 0.000 2.132 148 M HA -0.111 4.369 4.480 0.000 0.000 0.263 148 M C 2.130 178.440 176.300 0.017 0.000 1.065 148 M CA 1.371 56.681 55.300 0.016 0.000 1.122 148 M CB -1.467 31.142 32.600 0.015 0.000 1.365 148 M HN 0.542 nan 8.290 nan 0.000 0.411 149 E N 0.117 120.327 120.200 0.017 0.000 2.118 149 E HA -0.175 4.175 4.350 0.000 0.000 0.195 149 E C 1.897 178.509 176.600 0.021 0.000 0.992 149 E CA 1.438 57.849 56.400 0.017 0.000 0.804 149 E CB 0.089 29.798 29.700 0.016 0.000 0.741 149 E HN 0.443 nan 8.360 nan 0.000 0.458 150 A N 0.639 123.473 122.820 0.024 0.000 1.933 150 A HA -0.125 4.195 4.320 0.000 0.000 0.218 150 A C 2.116 179.720 177.584 0.034 0.000 1.175 150 A CA 1.146 53.202 52.037 0.031 0.000 0.628 150 A CB -0.423 18.597 19.000 0.033 0.000 0.814 150 A HN 0.317 nan 8.150 nan 0.000 0.444 151 L N -1.046 120.194 121.223 0.028 0.000 2.307 151 L HA 0.061 4.401 4.340 0.000 0.000 0.211 151 L C 2.306 179.187 176.870 0.019 0.000 1.099 151 L CA 0.144 54.999 54.840 0.025 0.000 0.816 151 L CB -0.351 41.719 42.059 0.018 0.000 0.952 151 L HN 0.310 nan 8.230 nan 0.000 0.455 152 L N 0.429 121.663 121.223 0.017 0.000 2.081 152 L HA -0.180 4.160 4.340 0.000 0.000 0.212 152 L C -0.103 176.777 176.870 0.017 0.000 1.080 152 L CA 1.434 56.283 54.840 0.014 0.000 0.754 152 L CB -1.415 40.653 42.059 0.015 0.000 0.893 152 L HN 0.249 nan 8.230 nan 0.000 0.433 153 P HA -0.173 nan 4.420 nan 0.000 0.218 153 P C 0.738 178.053 177.300 0.026 0.000 1.146 153 P CA 1.659 64.772 63.100 0.020 0.000 0.813 153 P CB 0.104 31.816 31.700 0.021 0.000 0.778 154 A N -2.570 120.270 122.820 0.034 0.000 2.456 154 A HA 0.180 4.500 4.320 0.000 0.000 0.237 154 A C 1.576 179.187 177.584 0.046 0.000 1.217 154 A CA -0.127 51.944 52.037 0.057 0.000 0.962 154 A CB -0.767 18.268 19.000 0.060 0.000 1.079 154 A HN 0.044 nan 8.150 nan 0.000 0.536 155 L N 0.655 121.885 121.223 0.011 0.000 2.141 155 L HA -0.034 4.306 4.340 0.000 0.000 0.209 155 L C 2.159 178.990 176.870 -0.065 0.000 1.094 155 L CA 2.373 57.196 54.840 -0.029 0.000 0.763 155 L CB -0.438 41.602 42.059 -0.033 0.000 0.908 155 L HN 0.477 nan 8.230 nan 0.000 0.437 156 K N -1.718 118.668 120.400 -0.023 0.000 2.057 156 K HA -0.287 4.033 4.320 0.000 0.000 0.207 156 K C 2.294 178.903 176.600 0.014 0.000 1.049 156 K CA 1.655 57.926 56.287 -0.027 0.000 0.931 156 K CB -0.255 32.275 32.500 0.050 0.000 0.714 156 K HN 0.426 nan 8.250 nan 0.000 0.440 157 H N 0.191 119.233 119.070 -0.047 0.000 2.389 157 H HA 0.063 4.619 4.556 0.000 0.000 0.299 157 H C 1.627 176.925 175.328 -0.051 0.000 1.081 157 H CA 1.596 57.626 56.048 -0.030 0.000 1.345 157 H CB -0.266 29.486 29.762 -0.016 0.000 1.393 157 H HN 0.346 nan 8.280 nan 0.000 0.520 158 A N 0.608 123.365 122.820 -0.104 0.000 1.883 158 A HA -0.127 4.193 4.320 0.000 0.000 0.217 158 A C 2.599 180.074 177.584 -0.182 0.000 1.186 158 A CA 1.667 53.604 52.037 -0.165 0.000 0.624 158 A CB -0.938 17.996 19.000 -0.110 0.000 0.822 158 A HN 0.461 nan 8.150 nan 0.000 0.444 159 L N -0.961 120.111 121.223 -0.251 0.000 2.093 159 L HA -0.171 4.169 4.340 0.000 0.000 0.208 159 L C 2.582 179.326 176.870 -0.210 0.000 1.085 159 L CA 1.516 56.113 54.840 -0.405 0.000 0.755 159 L CB -0.445 41.017 42.059 -0.996 0.000 0.904 159 L HN 0.358 nan 8.230 nan 0.000 0.435 160 K N -0.161 120.194 120.400 -0.075 0.000 2.057 160 K HA -0.213 4.107 4.320 0.000 0.000 0.207 160 K C 2.180 178.798 176.600 0.029 0.000 1.049 160 K CA 1.429 57.780 56.287 0.106 0.000 0.931 160 K CB -0.123 32.475 32.500 0.163 0.000 0.714 160 K HN 0.397 nan 8.250 nan 0.000 0.440 161 Q N 0.392 120.147 119.800 -0.074 0.000 2.079 161 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 161 Q C 2.148 178.117 176.000 -0.052 0.000 0.974 161 Q CA 1.096 56.841 55.803 -0.098 0.000 0.840 161 Q CB -0.069 28.539 28.738 -0.218 0.000 0.898 161 Q HN 0.298 nan 8.270 nan 0.000 0.430 162 I N 1.047 121.585 120.570 -0.053 0.000 2.567 162 I HA -0.201 3.969 4.170 0.000 0.000 0.257 162 I C 1.433 177.554 176.117 0.007 0.000 1.184 162 I CA 0.837 62.121 61.300 -0.027 0.000 1.451 162 I CB -0.269 37.709 38.000 -0.037 0.000 1.089 162 I HN 0.082 nan 8.210 nan 0.000 0.441 163 K N 0.000 120.421 120.400 0.034 0.000 2.780 163 K HA 0.000 4.320 4.320 0.000 0.000 0.191 163 K CA 0.000 56.320 56.287 0.055 0.000 0.838 163 K CB 0.000 32.561 32.500 0.102 0.000 1.064 163 K HN 0.000 nan 8.250 nan 0.000 0.543