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 1o8q_1_A DATA FIRST_RESID 5 DATA SEQUENCE EYKVAILTVS DTVSAGAGPD RSGPRAVSVV DSSSEKLGGA KVVATAVVPD DATA SEQUENCE EVERIKDILQ KWSDVDEMDL ILTLGGTGFT PRDVTPEATK KVIERETPGL DATA SEQUENCE LFVMMQEALK ITPFAMLSRS AAGIRGSTLI INMPGNPNAV AECMEALLPA DATA SEQUENCE LKHALKQIKG 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.418 176.600 -0.303 0.000 1.382 5 E CA 0.000 56.259 56.400 -0.235 0.000 0.976 5 E CB 0.000 29.506 29.700 -0.324 0.000 0.812 6 Y N 2.390 122.677 120.300 -0.021 0.000 2.326 6 Y HA 0.493 5.043 4.550 -0.000 0.000 0.337 6 Y C -0.144 175.733 175.900 -0.038 0.000 1.023 6 Y CA -0.966 57.119 58.100 -0.025 0.000 1.143 6 Y CB 1.518 39.967 38.460 -0.019 0.000 1.183 6 Y HN -0.186 nan 8.280 nan 0.000 0.485 7 K N 3.933 124.408 120.400 0.125 0.000 2.267 7 K HA 0.368 4.688 4.320 -0.000 0.000 0.282 7 K C -0.975 175.617 176.600 -0.013 0.000 1.078 7 K CA -0.424 55.873 56.287 0.017 0.000 0.903 7 K CB 0.994 33.480 32.500 -0.024 0.000 1.111 7 K HN 0.359 nan 8.250 nan 0.000 0.475 8 V N 2.201 122.092 119.914 -0.038 0.000 2.472 8 V HA 0.553 4.673 4.120 -0.000 0.000 0.290 8 V C 0.013 176.005 176.094 -0.169 0.000 1.037 8 V CA -0.852 61.408 62.300 -0.067 0.000 0.908 8 V CB 1.412 33.218 31.823 -0.028 0.000 0.985 8 V HN 0.842 nan 8.190 nan 0.000 0.454 9 A N 5.497 128.182 122.820 -0.225 0.000 2.386 9 A HA 0.900 5.220 4.320 -0.000 0.000 0.311 9 A C -0.906 176.587 177.584 -0.152 0.000 1.068 9 A CA -0.586 51.181 52.037 -0.449 0.000 0.743 9 A CB 1.179 19.484 19.000 -1.159 0.000 1.258 9 A HN 0.748 nan 8.150 nan 0.000 0.429 10 I N 2.628 123.165 120.570 -0.054 0.000 2.410 10 I HA 0.281 4.451 4.170 -0.000 0.000 0.286 10 I C -1.099 175.227 176.117 0.348 0.000 1.009 10 I CA -0.665 60.728 61.300 0.155 0.000 1.111 10 I CB 1.675 39.718 38.000 0.072 0.000 1.262 10 I HN 0.542 nan 8.210 nan 0.000 0.443 11 L N 6.653 128.102 121.223 0.377 0.000 2.272 11 L HA 0.476 4.816 4.340 -0.000 0.000 0.289 11 L C -0.087 176.855 176.870 0.121 0.000 1.032 11 L CA 0.364 55.358 54.840 0.257 0.000 0.810 11 L CB 1.494 43.606 42.059 0.090 0.000 1.205 11 L HN 0.463 nan 8.230 nan 0.000 0.422 12 T N 4.863 119.472 114.554 0.092 0.000 2.767 12 T HA 0.489 4.839 4.350 -0.000 0.000 0.288 12 T C -0.463 174.251 174.700 0.024 0.000 0.963 12 T CA -0.281 61.852 62.100 0.054 0.000 1.019 12 T CB 0.914 69.813 68.868 0.053 0.000 0.923 12 T HN 0.361 nan 8.240 nan 0.000 0.468 13 V N 3.684 123.607 119.914 0.016 0.000 2.347 13 V HA 0.726 4.846 4.120 -0.000 0.000 0.280 13 V C 0.058 176.155 176.094 0.004 0.000 1.021 13 V CA -0.504 61.797 62.300 0.000 0.000 0.847 13 V CB 1.197 33.017 31.823 -0.005 0.000 0.990 13 V HN 0.910 nan 8.190 nan 0.000 0.444 14 S N 2.814 118.515 115.700 0.001 0.000 2.561 14 S HA 0.223 4.693 4.470 -0.000 0.000 0.292 14 S C 0.283 174.882 174.600 -0.000 0.000 1.107 14 S CA -0.613 57.589 58.200 0.003 0.000 0.969 14 S CB 1.382 64.587 63.200 0.008 0.000 1.150 14 S HN 0.715 nan 8.310 nan 0.000 0.451 15 D N 3.090 123.489 120.400 -0.002 0.000 2.116 15 D HA -0.100 4.540 4.640 -0.000 0.000 0.193 15 D C 1.779 178.078 176.300 -0.001 0.000 0.998 15 D CA 2.101 56.099 54.000 -0.003 0.000 0.836 15 D CB -0.240 40.558 40.800 -0.003 0.000 0.951 15 D HN 0.670 nan 8.370 nan 0.000 0.449 16 T N 0.429 114.983 114.554 0.001 0.000 2.652 16 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 16 T C 2.231 176.933 174.700 0.003 0.000 1.039 16 T CA 1.171 63.271 62.100 0.002 0.000 1.153 16 T CB -0.359 68.510 68.868 0.002 0.000 0.863 16 T HN -0.030 nan 8.240 nan 0.000 0.428 17 V N 1.133 121.050 119.914 0.005 0.000 2.358 17 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 17 V C 2.691 178.789 176.094 0.007 0.000 1.047 17 V CA 1.897 64.202 62.300 0.008 0.000 1.035 17 V CB -0.831 30.999 31.823 0.012 0.000 0.658 17 V HN 0.504 nan 8.190 nan 0.000 0.452 18 S N 0.310 116.013 115.700 0.004 0.000 2.382 18 S HA -0.147 4.323 4.470 -0.000 0.000 0.228 18 S C 1.953 176.554 174.600 0.001 0.000 1.027 18 S CA 1.493 59.694 58.200 0.002 0.000 0.991 18 S CB -0.295 62.902 63.200 -0.004 0.000 0.823 18 S HN 0.612 nan 8.310 nan 0.000 0.469 19 A N -0.279 122.542 122.820 0.001 0.000 2.206 19 A HA 0.447 4.767 4.320 -0.000 0.000 0.211 19 A C 1.779 179.365 177.584 0.002 0.000 1.158 19 A CA 1.049 53.086 52.037 0.000 0.000 0.761 19 A CB -1.126 17.873 19.000 -0.001 0.000 0.801 19 A HN 1.409 nan 8.150 nan 0.000 0.473 20 G N -2.095 106.707 108.800 0.004 0.000 2.159 20 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.256 20 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.256 20 G C 1.033 175.936 174.900 0.004 0.000 0.977 20 G CA 0.766 45.868 45.100 0.005 0.000 0.652 20 G HN 1.449 nan 8.290 nan 0.000 0.531 21 A N -0.442 122.380 122.820 0.003 0.000 2.206 21 A HA 0.618 4.938 4.320 -0.000 0.000 0.211 21 A C 1.476 179.061 177.584 0.002 0.000 1.158 21 A CA 1.708 53.747 52.037 0.002 0.000 0.761 21 A CB 0.026 19.027 19.000 0.001 0.000 0.801 21 A HN 2.113 nan 8.150 nan 0.000 0.473 22 G N -0.965 107.837 108.800 0.004 0.000 2.601 22 G HA2 0.516 4.476 3.960 -0.000 0.000 0.291 22 G HA3 0.516 4.476 3.960 -0.000 0.000 0.291 22 G C -3.430 171.474 174.900 0.006 0.000 1.456 22 G CA -0.771 44.332 45.100 0.004 0.000 0.804 22 G HN -0.012 nan 8.290 nan 0.000 0.499 23 P HA 0.325 nan 4.420 nan 0.000 0.278 23 P C -1.268 176.039 177.300 0.011 0.000 1.258 23 P CA -0.337 62.768 63.100 0.009 0.000 0.811 23 P CB 1.744 33.449 31.700 0.008 0.000 1.063 24 D N 0.833 121.242 120.400 0.015 0.000 2.347 24 D HA 0.123 4.763 4.640 -0.000 0.000 0.235 24 D C 0.869 177.179 176.300 0.016 0.000 1.149 24 D CA -0.201 53.810 54.000 0.018 0.000 0.850 24 D CB 0.458 41.273 40.800 0.024 0.000 1.061 24 D HN 0.184 nan 8.370 nan 0.000 0.487 25 R N 1.779 122.287 120.500 0.014 0.000 2.254 25 R HA 0.096 4.436 4.340 -0.000 0.000 0.195 25 R C 1.448 177.757 176.300 0.014 0.000 0.957 25 R CA 0.183 56.290 56.100 0.012 0.000 1.024 25 R CB 0.463 30.767 30.300 0.008 0.000 0.952 25 R HN 0.270 nan 8.270 nan 0.000 0.484 26 S N -0.224 115.486 115.700 0.018 0.000 2.460 26 S HA 0.049 4.519 4.470 -0.000 0.000 0.226 26 S C 1.917 176.532 174.600 0.026 0.000 1.057 26 S CA 0.628 58.840 58.200 0.021 0.000 0.948 26 S CB 0.059 63.272 63.200 0.022 0.000 0.822 26 S HN 0.493 nan 8.310 nan 0.000 0.512 27 G N 3.843 112.662 108.800 0.031 0.000 2.681 27 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 27 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 27 G C -0.527 174.390 174.900 0.028 0.000 1.210 27 G CA 1.519 46.641 45.100 0.036 0.000 0.783 27 G HN 0.452 nan 8.290 nan 0.000 0.609 28 P HA -0.100 nan 4.420 nan 0.000 0.216 28 P C 1.687 178.996 177.300 0.015 0.000 1.150 28 P CA 1.197 64.307 63.100 0.017 0.000 0.837 28 P CB -0.075 31.633 31.700 0.015 0.000 0.786 29 R N 0.453 120.963 120.500 0.016 0.000 2.083 29 R HA -0.053 4.287 4.340 -0.000 0.000 0.237 29 R C 2.552 178.862 176.300 0.017 0.000 1.137 29 R CA 1.987 58.096 56.100 0.015 0.000 0.951 29 R CB -1.896 28.413 30.300 0.015 0.000 0.851 29 R HN 0.154 nan 8.270 nan 0.000 0.434 30 A N -0.180 122.653 122.820 0.021 0.000 1.883 30 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 30 A C 2.374 179.968 177.584 0.018 0.000 1.186 30 A CA 1.828 53.879 52.037 0.022 0.000 0.624 30 A CB -0.802 18.216 19.000 0.030 0.000 0.822 30 A HN 0.130 nan 8.150 nan 0.000 0.444 31 V N 0.234 120.157 119.914 0.016 0.000 2.332 31 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 31 V C 2.955 179.053 176.094 0.008 0.000 1.055 31 V CA 2.470 64.775 62.300 0.008 0.000 1.038 31 V CB -0.749 31.077 31.823 0.006 0.000 0.651 31 V HN 0.782 nan 8.190 nan 0.000 0.450 32 S N -0.677 115.029 115.700 0.010 0.000 2.406 32 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 32 S C 1.965 176.571 174.600 0.011 0.000 1.020 32 S CA 1.542 59.748 58.200 0.009 0.000 0.965 32 S CB -0.070 63.135 63.200 0.009 0.000 0.798 32 S HN 0.296 nan 8.310 nan 0.000 0.488 33 V N 1.738 121.659 119.914 0.013 0.000 2.295 33 V HA -0.132 3.988 4.120 -0.000 0.000 0.246 33 V C 2.645 178.748 176.094 0.015 0.000 1.049 33 V CA 1.844 64.153 62.300 0.014 0.000 1.024 33 V CB -0.822 31.011 31.823 0.016 0.000 0.648 33 V HN 0.462 nan 8.190 nan 0.000 0.447 34 V N 0.230 120.153 119.914 0.015 0.000 2.255 34 V HA -0.347 3.773 4.120 -0.000 0.000 0.247 34 V C 2.312 178.416 176.094 0.017 0.000 1.051 34 V CA 2.582 64.892 62.300 0.016 0.000 1.018 34 V CB -0.784 31.047 31.823 0.012 0.000 0.641 34 V HN 0.590 nan 8.190 nan 0.000 0.445 35 D N 0.351 120.759 120.400 0.012 0.000 2.133 35 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 35 D C 2.140 178.447 176.300 0.012 0.000 0.997 35 D CA 1.778 55.784 54.000 0.010 0.000 0.840 35 D CB -0.127 40.676 40.800 0.006 0.000 0.947 35 D HN 0.565 nan 8.370 nan 0.000 0.452 36 S N -1.826 113.882 115.700 0.012 0.000 2.631 36 S HA 0.146 4.616 4.470 -0.000 0.000 0.217 36 S C 1.324 175.933 174.600 0.016 0.000 0.958 36 S CA -0.012 58.195 58.200 0.013 0.000 0.920 36 S CB 0.400 63.607 63.200 0.011 0.000 0.776 36 S HN -0.004 nan 8.310 nan 0.000 0.517 37 S N 0.726 116.438 115.700 0.020 0.000 2.539 37 S HA 0.239 4.709 4.470 -0.000 0.000 0.221 37 S C 1.571 176.191 174.600 0.033 0.000 0.987 37 S CA 0.256 58.471 58.200 0.025 0.000 0.929 37 S CB 0.060 63.275 63.200 0.025 0.000 0.832 37 S HN 0.603 nan 8.310 nan 0.000 0.492 38 S N 2.435 118.154 115.700 0.032 0.000 2.368 38 S HA -0.236 4.234 4.470 -0.000 0.000 0.226 38 S C 1.868 176.496 174.600 0.045 0.000 1.044 38 S CA 1.559 59.783 58.200 0.040 0.000 1.062 38 S CB -0.258 62.958 63.200 0.025 0.000 0.931 38 S HN 0.584 nan 8.310 nan 0.000 0.440 39 E N 0.316 120.535 120.200 0.032 0.000 2.023 39 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 39 E C 2.245 178.871 176.600 0.043 0.000 1.003 39 E CA 1.067 57.486 56.400 0.030 0.000 0.809 39 E CB -0.168 29.545 29.700 0.021 0.000 0.755 39 E HN 0.387 nan 8.360 nan 0.000 0.449 40 K N 0.275 120.699 120.400 0.040 0.000 2.211 40 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 40 K C 1.985 178.621 176.600 0.060 0.000 1.047 40 K CA 0.619 56.932 56.287 0.043 0.000 0.935 40 K CB -0.093 32.427 32.500 0.033 0.000 0.728 40 K HN 0.232 nan 8.250 nan 0.000 0.452 41 L N -0.041 121.227 121.223 0.075 0.000 2.612 41 L HA 0.077 4.417 4.340 -0.000 0.000 0.230 41 L C 0.834 177.829 176.870 0.208 0.000 1.140 41 L CA 0.199 55.104 54.840 0.107 0.000 0.896 41 L CB -0.002 42.115 42.059 0.097 0.000 1.065 41 L HN 0.296 nan 8.230 nan 0.000 0.447 42 G N 0.235 109.130 108.800 0.159 0.000 2.176 42 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.252 42 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.252 42 G C 0.605 175.548 174.900 0.072 0.000 1.024 42 G CA 0.112 45.304 45.100 0.152 0.000 0.755 42 G HN 0.788 nan 8.290 nan 0.000 0.507 43 G N -1.945 106.894 108.800 0.065 0.000 2.897 43 G HA2 0.527 4.487 3.960 -0.000 0.000 0.436 43 G HA3 0.527 4.487 3.960 -0.000 0.000 0.436 43 G C 0.025 174.947 174.900 0.036 0.000 1.079 43 G CA 0.783 45.883 45.100 -0.000 0.000 1.090 43 G HN 2.429 nan 8.290 nan 0.000 0.480 44 A N 2.374 125.241 122.820 0.078 0.000 2.515 44 A HA 0.964 5.284 4.320 -0.000 0.000 0.298 44 A C -0.280 177.332 177.584 0.046 0.000 1.059 44 A CA -0.391 51.712 52.037 0.111 0.000 0.698 44 A CB 2.211 21.313 19.000 0.170 0.000 1.289 44 A HN 1.091 nan 8.150 nan 0.000 0.404 45 K N 1.802 122.219 120.400 0.030 0.000 2.513 45 K HA 0.520 4.840 4.320 -0.000 0.000 0.251 45 K C -1.520 175.069 176.600 -0.020 0.000 0.939 45 K CA -0.495 55.792 56.287 -0.000 0.000 0.793 45 K CB 2.083 34.575 32.500 -0.013 0.000 1.241 45 K HN 0.515 nan 8.250 nan 0.000 0.431 46 V N 4.368 124.265 119.914 -0.028 0.000 2.479 46 V HA 0.050 4.170 4.120 -0.000 0.000 0.281 46 V C 0.870 176.920 176.094 -0.073 0.000 1.031 46 V CA -0.062 62.204 62.300 -0.056 0.000 1.038 46 V CB 1.128 32.925 31.823 -0.043 0.000 0.981 46 V HN 0.667 nan 8.190 nan 0.000 0.478 47 V N 3.911 123.753 119.914 -0.119 0.000 3.604 47 V HA 0.595 4.715 4.120 -0.000 0.000 0.277 47 V C 0.592 176.590 176.094 -0.160 0.000 1.399 47 V CA 1.017 63.244 62.300 -0.122 0.000 1.034 47 V CB 0.726 32.474 31.823 -0.125 0.000 0.824 47 V HN 0.972 nan 8.190 nan 0.000 0.439 48 A N -0.324 122.360 122.820 -0.226 0.000 2.577 48 A HA 0.698 5.018 4.320 -0.000 0.000 0.297 48 A C -0.354 177.094 177.584 -0.227 0.000 1.060 48 A CA 0.209 52.093 52.037 -0.254 0.000 0.697 48 A CB 1.478 20.206 19.000 -0.454 0.000 1.281 48 A HN 0.218 nan 8.150 nan 0.000 0.402 49 T N -1.061 113.477 114.554 -0.027 0.000 2.916 49 T HA 0.996 5.346 4.350 -0.000 0.000 0.292 49 T C -0.285 174.607 174.700 0.319 0.000 1.064 49 T CA -0.175 62.003 62.100 0.131 0.000 1.011 49 T CB 1.833 70.755 68.868 0.090 0.000 1.152 49 T HN 2.430 nan 8.240 nan 0.000 0.510 50 A N 0.736 123.800 122.820 0.406 0.000 2.606 50 A HA 0.747 5.067 4.320 -0.000 0.000 0.293 50 A C -1.374 176.291 177.584 0.134 0.000 1.082 50 A CA -0.819 51.377 52.037 0.264 0.000 0.685 50 A CB 1.697 20.853 19.000 0.261 0.000 1.284 50 A HN 0.996 nan 8.150 nan 0.000 0.408 51 V N 1.307 121.260 119.914 0.065 0.000 2.495 51 V HA 0.695 4.815 4.120 -0.000 0.000 0.298 51 V C -0.121 175.967 176.094 -0.009 0.000 1.031 51 V CA -0.400 61.917 62.300 0.029 0.000 0.871 51 V CB 1.333 33.174 31.823 0.030 0.000 0.988 51 V HN 1.348 nan 8.190 nan 0.000 0.432 52 V N 3.185 123.083 119.914 -0.027 0.000 3.001 52 V HA 0.800 4.920 4.120 -0.000 0.000 0.314 52 V C -2.684 173.393 176.094 -0.028 0.000 1.099 52 V CA -2.482 59.792 62.300 -0.043 0.000 0.989 52 V CB 2.224 33.998 31.823 -0.080 0.000 1.040 52 V HN 0.648 nan 8.190 nan 0.000 0.434 53 P HA 0.209 nan 4.420 nan 0.000 0.277 53 P C -0.649 176.638 177.300 -0.022 0.000 1.276 53 P CA -0.158 62.931 63.100 -0.019 0.000 0.788 53 P CB 0.526 32.215 31.700 -0.018 0.000 1.114 54 D N 0.970 121.361 120.400 -0.015 0.000 2.671 54 D HA 0.114 4.754 4.640 -0.000 0.000 0.228 54 D C -0.132 176.157 176.300 -0.019 0.000 1.102 54 D CA 0.783 54.775 54.000 -0.015 0.000 1.044 54 D CB -0.143 40.652 40.800 -0.007 0.000 1.113 54 D HN 0.340 nan 8.370 nan 0.000 0.480 55 E N -0.098 120.086 120.200 -0.026 0.000 2.263 55 E HA 0.099 4.449 4.350 -0.000 0.000 0.268 55 E C 1.397 177.976 176.600 -0.035 0.000 0.884 55 E CA -0.570 55.813 56.400 -0.027 0.000 0.766 55 E CB 2.381 32.064 29.700 -0.027 0.000 1.196 55 E HN -0.036 nan 8.360 nan 0.000 0.416 56 V N 0.585 120.480 119.914 -0.032 0.000 2.343 56 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 56 V C 1.613 177.681 176.094 -0.043 0.000 1.051 56 V CA 1.334 63.613 62.300 -0.036 0.000 1.036 56 V CB -0.333 31.472 31.823 -0.030 0.000 0.654 56 V HN 0.565 nan 8.190 nan 0.000 0.451 57 E N 0.639 120.815 120.200 -0.040 0.000 2.085 57 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 57 E C 2.443 179.008 176.600 -0.058 0.000 0.994 57 E CA 1.312 57.686 56.400 -0.043 0.000 0.801 57 E CB -0.453 29.226 29.700 -0.035 0.000 0.743 57 E HN 0.534 nan 8.360 nan 0.000 0.453 58 R N 0.408 120.873 120.500 -0.060 0.000 2.081 58 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 58 R C 2.545 178.780 176.300 -0.109 0.000 1.131 58 R CA 0.744 56.797 56.100 -0.078 0.000 0.960 58 R CB -0.808 29.453 30.300 -0.065 0.000 0.856 58 R HN 0.289 nan 8.270 nan 0.000 0.436 59 I N 0.871 121.384 120.570 -0.096 0.000 2.163 59 I HA -0.253 3.917 4.170 -0.000 0.000 0.240 59 I C 2.374 178.417 176.117 -0.125 0.000 1.081 59 I CA 1.312 62.544 61.300 -0.114 0.000 1.353 59 I CB -0.331 37.623 38.000 -0.077 0.000 1.054 59 I HN 0.071 nan 8.210 nan 0.000 0.407 60 K N 0.721 121.067 120.400 -0.089 0.000 2.044 60 K HA -0.238 4.082 4.320 -0.000 0.000 0.210 60 K C 1.793 178.332 176.600 -0.100 0.000 1.049 60 K CA 2.002 58.242 56.287 -0.079 0.000 0.927 60 K CB -0.345 32.122 32.500 -0.054 0.000 0.713 60 K HN 0.288 nan 8.250 nan 0.000 0.443 61 D N 0.762 121.097 120.400 -0.108 0.000 2.104 61 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 61 D C 1.897 178.090 176.300 -0.177 0.000 0.994 61 D CA 0.964 54.896 54.000 -0.113 0.000 0.830 61 D CB -0.130 40.611 40.800 -0.099 0.000 0.959 61 D HN 0.100 nan 8.370 nan 0.000 0.452 62 I N 0.625 121.026 120.570 -0.282 0.000 2.202 62 I HA -0.179 3.991 4.170 -0.000 0.000 0.242 62 I C 2.506 178.315 176.117 -0.512 0.000 1.091 62 I CA 0.672 61.646 61.300 -0.542 0.000 1.368 62 I CB -0.793 36.749 38.000 -0.763 0.000 1.058 62 I HN 0.068 nan 8.210 nan 0.000 0.410 63 L N 0.019 121.062 121.223 -0.300 0.000 2.042 63 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 63 L C 2.656 179.508 176.870 -0.030 0.000 1.076 63 L CA 1.435 56.204 54.840 -0.118 0.000 0.749 63 L CB -0.644 41.377 42.059 -0.064 0.000 0.893 63 L HN 0.314 nan 8.230 nan 0.000 0.432 64 Q N -0.024 119.743 119.800 -0.055 0.000 2.020 64 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 64 Q C 2.290 178.301 176.000 0.018 0.000 0.982 64 Q CA 1.704 57.499 55.803 -0.013 0.000 0.838 64 Q CB -0.095 28.627 28.738 -0.026 0.000 0.899 64 Q HN 0.320 nan 8.270 nan 0.000 0.423 65 K N -0.191 120.200 120.400 -0.015 0.000 2.020 65 K HA -0.203 4.117 4.320 -0.000 0.000 0.212 65 K C 1.713 178.433 176.600 0.199 0.000 1.050 65 K CA 1.604 57.921 56.287 0.050 0.000 0.929 65 K CB -0.076 32.421 32.500 -0.004 0.000 0.714 65 K HN 0.252 nan 8.250 nan 0.000 0.443 66 W N 0.733 122.036 121.300 0.005 0.000 2.467 66 W HA 0.016 4.676 4.660 -0.000 0.000 0.275 66 W C 2.319 178.842 176.519 0.007 0.000 1.239 66 W CA 0.512 57.861 57.345 0.007 0.000 1.266 66 W CB -0.721 28.743 29.460 0.007 0.000 1.112 66 W HN 0.117 nan 8.180 nan 0.000 0.576 67 S N -0.176 115.659 115.700 0.225 0.000 2.371 67 S HA -0.102 4.368 4.470 -0.000 0.000 0.221 67 S C 1.295 175.950 174.600 0.091 0.000 1.036 67 S CA 1.352 59.630 58.200 0.130 0.000 0.965 67 S CB -0.187 63.068 63.200 0.092 0.000 0.845 67 S HN 0.088 nan 8.310 nan 0.000 0.475 68 D N 0.872 121.320 120.400 0.080 0.000 2.162 68 D HA 0.058 4.698 4.640 -0.000 0.000 0.205 68 D C 2.008 178.343 176.300 0.057 0.000 0.964 68 D CA 0.718 54.752 54.000 0.055 0.000 0.847 68 D CB -0.317 40.507 40.800 0.039 0.000 0.988 68 D HN 0.206 nan 8.370 nan 0.000 0.480 69 V N 1.305 121.264 119.914 0.075 0.000 2.436 69 V HA -0.062 4.058 4.120 -0.000 0.000 0.240 69 V C 1.519 177.657 176.094 0.073 0.000 1.040 69 V CA 1.251 63.593 62.300 0.069 0.000 1.052 69 V CB -0.195 31.673 31.823 0.074 0.000 0.707 69 V HN 0.010 nan 8.190 nan 0.000 0.469 70 D N -0.274 120.189 120.400 0.104 0.000 2.347 70 D HA -0.010 4.630 4.640 -0.000 0.000 0.213 70 D C 0.536 176.858 176.300 0.036 0.000 0.985 70 D CA 0.236 54.277 54.000 0.067 0.000 0.879 70 D CB -0.087 40.756 40.800 0.071 0.000 0.919 70 D HN 0.558 nan 8.370 nan 0.000 0.526 71 E N 0.653 120.887 120.200 0.056 0.000 2.210 71 E HA -0.183 4.167 4.350 -0.000 0.000 0.201 71 E C -0.124 176.491 176.600 0.024 0.000 1.339 71 E CA 0.053 56.478 56.400 0.042 0.000 0.699 71 E CB -0.671 29.047 29.700 0.031 0.000 1.126 71 E HN 0.232 nan 8.360 nan 0.000 0.355 72 M N 0.560 120.174 119.600 0.022 0.000 2.240 72 M HA 0.043 4.523 4.480 -0.000 0.000 0.333 72 M C 1.317 177.628 176.300 0.020 0.000 1.110 72 M CA 0.533 55.825 55.300 -0.013 0.000 1.173 72 M CB 0.272 32.841 32.600 -0.051 0.000 1.458 72 M HN 0.064 nan 8.290 nan 0.000 0.458 73 D N 0.842 121.254 120.400 0.020 0.000 2.240 73 D HA 0.115 4.755 4.640 -0.000 0.000 0.206 73 D C 0.027 176.315 176.300 -0.021 0.000 0.963 73 D CA 0.799 54.811 54.000 0.019 0.000 0.863 73 D CB 0.524 41.371 40.800 0.079 0.000 0.973 73 D HN 0.277 nan 8.370 nan 0.000 0.501 74 L N 0.897 122.111 121.223 -0.016 0.000 2.476 74 L HA 0.403 4.743 4.340 -0.000 0.000 0.269 74 L C -1.662 175.217 176.870 0.014 0.000 0.965 74 L CA -0.467 54.363 54.840 -0.016 0.000 0.845 74 L CB 2.101 44.134 42.059 -0.044 0.000 1.259 74 L HN -0.223 nan 8.230 nan 0.000 0.403 75 I N 5.949 126.557 120.570 0.064 0.000 2.389 75 I HA 0.418 4.588 4.170 -0.000 0.000 0.288 75 I C -0.826 175.359 176.117 0.113 0.000 0.999 75 I CA -0.570 60.813 61.300 0.138 0.000 1.129 75 I CB 1.643 39.793 38.000 0.250 0.000 1.288 75 I HN 0.442 nan 8.210 nan 0.000 0.444 76 L N 5.962 127.253 121.223 0.115 0.000 2.296 76 L HA 0.489 4.829 4.340 -0.000 0.000 0.286 76 L C 0.368 177.311 176.870 0.122 0.000 1.023 76 L CA -0.557 54.338 54.840 0.091 0.000 0.812 76 L CB 1.870 43.967 42.059 0.063 0.000 1.223 76 L HN 0.615 nan 8.230 nan 0.000 0.421 77 T N 1.319 115.928 114.554 0.092 0.000 2.928 77 T HA 0.745 5.095 4.350 -0.000 0.000 0.284 77 T C -0.442 174.293 174.700 0.059 0.000 1.008 77 T CA -0.780 61.367 62.100 0.079 0.000 1.057 77 T CB 1.387 70.284 68.868 0.049 0.000 1.018 77 T HN 0.368 nan 8.240 nan 0.000 0.493 78 L N 1.830 123.085 121.223 0.053 0.000 2.376 78 L HA 0.745 5.085 4.340 -0.000 0.000 0.275 78 L C 0.675 177.564 176.870 0.032 0.000 0.987 78 L CA -0.745 54.120 54.840 0.042 0.000 0.828 78 L CB 1.201 43.285 42.059 0.043 0.000 1.249 78 L HN 1.308 nan 8.230 nan 0.000 0.409 79 G N 1.051 109.869 108.800 0.029 0.000 2.663 79 G HA2 0.305 4.265 3.960 -0.000 0.000 0.686 79 G HA3 0.305 4.265 3.960 -0.000 0.000 0.686 79 G C 0.366 175.280 174.900 0.023 0.000 1.288 79 G CA -0.208 44.907 45.100 0.025 0.000 0.836 79 G HN 1.428 nan 8.290 nan 0.000 0.584 80 G N -1.680 107.134 108.800 0.023 0.000 2.147 80 G HA2 0.096 4.056 3.960 -0.000 0.000 0.244 80 G HA3 0.096 4.056 3.960 -0.000 0.000 0.244 80 G C 1.106 176.023 174.900 0.027 0.000 1.005 80 G CA 1.720 46.832 45.100 0.020 0.000 0.713 80 G HN 2.588 nan 8.290 nan 0.000 0.515 81 T N -2.748 111.833 114.554 0.044 0.000 3.044 81 T HA 0.562 4.912 4.350 -0.000 0.000 0.260 81 T C 1.493 176.255 174.700 0.104 0.000 1.019 81 T CA 1.064 63.198 62.100 0.057 0.000 0.921 81 T CB 1.119 70.020 68.868 0.054 0.000 1.053 81 T HN 1.189 nan 8.240 nan 0.000 0.533 82 G N 0.523 109.400 108.800 0.129 0.000 2.574 82 G HA2 0.495 4.455 3.960 -0.000 0.000 0.248 82 G HA3 0.495 4.455 3.960 -0.000 0.000 0.248 82 G C -0.201 174.898 174.900 0.331 0.000 1.422 82 G CA -0.710 44.539 45.100 0.249 0.000 1.051 82 G HN 0.149 nan 8.290 nan 0.000 0.560 83 F N -0.014 119.941 119.950 0.009 0.000 2.746 83 F HA 0.264 4.791 4.527 -0.000 0.000 0.297 83 F C 1.960 177.763 175.800 0.004 0.000 1.113 83 F CA -0.398 57.608 58.000 0.009 0.000 1.367 83 F CB -0.355 38.654 39.000 0.015 0.000 1.111 83 F HN 0.056 nan 8.300 nan 0.000 0.590 84 T N 3.988 118.646 114.554 0.173 0.000 2.923 84 T HA -0.042 4.308 4.350 -0.000 0.000 0.304 84 T C -1.213 173.516 174.700 0.048 0.000 1.044 84 T CA -0.555 61.597 62.100 0.087 0.000 1.141 84 T CB 0.733 69.638 68.868 0.061 0.000 1.023 84 T HN -0.017 nan 8.240 nan 0.000 0.533 85 P HA -0.043 nan 4.420 nan 0.000 0.222 85 P C 1.369 178.670 177.300 0.002 0.000 1.147 85 P CA 0.750 63.855 63.100 0.009 0.000 0.790 85 P CB 0.253 31.958 31.700 0.008 0.000 0.780 86 R N -0.251 120.253 120.500 0.008 0.000 2.200 86 R HA 0.036 4.376 4.340 -0.000 0.000 0.208 86 R C 0.123 176.424 176.300 0.002 0.000 1.033 86 R CA 0.490 56.591 56.100 0.002 0.000 1.000 86 R CB -0.849 29.453 30.300 0.004 0.000 0.906 86 R HN 0.270 nan 8.270 nan 0.000 0.462 87 D N 1.805 122.212 120.400 0.011 0.000 2.359 87 D HA -0.022 4.618 4.640 -0.000 0.000 0.273 87 D C 1.045 177.341 176.300 -0.005 0.000 1.362 87 D CA 0.344 54.351 54.000 0.012 0.000 1.010 87 D CB 0.742 41.564 40.800 0.036 0.000 1.090 87 D HN 0.010 nan 8.370 nan 0.000 0.521 88 V N 0.003 119.912 119.914 -0.010 0.000 3.253 88 V HA 0.062 4.182 4.120 -0.000 0.000 0.320 88 V C 1.597 177.680 176.094 -0.018 0.000 1.442 88 V CA -0.275 62.014 62.300 -0.019 0.000 1.097 88 V CB 0.439 32.249 31.823 -0.021 0.000 1.008 88 V HN 0.179 nan 8.190 nan 0.000 0.463 89 T N 2.269 116.816 114.554 -0.011 0.000 2.684 89 T HA -0.053 4.297 4.350 -0.000 0.000 0.267 89 T C -0.217 174.477 174.700 -0.010 0.000 1.036 89 T CA 2.716 64.809 62.100 -0.010 0.000 1.148 89 T CB -1.010 67.858 68.868 0.000 0.000 0.863 89 T HN 0.513 nan 8.240 nan 0.000 0.436 90 P HA -0.020 nan 4.420 nan 0.000 0.217 90 P C 1.268 178.558 177.300 -0.015 0.000 1.150 90 P CA 1.033 64.128 63.100 -0.008 0.000 0.832 90 P CB -0.015 31.680 31.700 -0.010 0.000 0.787 91 E N -0.232 119.955 120.200 -0.022 0.000 2.077 91 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 91 E C 2.128 178.715 176.600 -0.022 0.000 0.989 91 E CA 1.522 57.907 56.400 -0.024 0.000 0.800 91 E CB -1.289 28.393 29.700 -0.030 0.000 0.746 91 E HN 0.141 nan 8.360 nan 0.000 0.452 92 A N 0.196 123.001 122.820 -0.024 0.000 1.898 92 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 92 A C 2.355 179.925 177.584 -0.023 0.000 1.181 92 A CA 1.988 54.008 52.037 -0.027 0.000 0.620 92 A CB -0.956 18.023 19.000 -0.035 0.000 0.819 92 A HN 0.273 nan 8.150 nan 0.000 0.442 93 T N -0.006 114.537 114.554 -0.017 0.000 2.746 93 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 93 T C 1.913 176.609 174.700 -0.006 0.000 1.039 93 T CA 1.782 63.877 62.100 -0.009 0.000 1.142 93 T CB -0.200 68.668 68.868 -0.001 0.000 0.866 93 T HN 0.527 nan 8.240 nan 0.000 0.444 94 K N 0.756 121.152 120.400 -0.008 0.000 2.147 94 K HA -0.017 4.303 4.320 -0.000 0.000 0.205 94 K C 2.355 178.950 176.600 -0.008 0.000 1.049 94 K CA 0.803 57.086 56.287 -0.006 0.000 0.936 94 K CB 0.061 32.556 32.500 -0.009 0.000 0.722 94 K HN 0.090 nan 8.250 nan 0.000 0.446 95 K N 0.335 120.728 120.400 -0.012 0.000 2.211 95 K HA -0.074 4.246 4.320 -0.000 0.000 0.203 95 K C 2.026 178.620 176.600 -0.010 0.000 1.050 95 K CA 1.313 57.592 56.287 -0.012 0.000 0.945 95 K CB 0.082 32.572 32.500 -0.017 0.000 0.732 95 K HN 0.221 nan 8.250 nan 0.000 0.451 96 V N -0.629 119.279 119.914 -0.009 0.000 3.565 96 V HA 0.149 4.269 4.120 -0.000 0.000 0.260 96 V C 0.974 177.069 176.094 0.001 0.000 1.231 96 V CA -0.356 61.940 62.300 -0.006 0.000 1.100 96 V CB -0.579 31.237 31.823 -0.011 0.000 0.807 96 V HN 0.124 nan 8.190 nan 0.000 0.454 97 I N -0.776 119.796 120.570 0.002 0.000 2.720 97 I HA 0.456 4.626 4.170 -0.000 0.000 0.287 97 I C 1.043 177.162 176.117 0.004 0.000 1.090 97 I CA 0.264 61.567 61.300 0.006 0.000 1.384 97 I CB 0.795 38.800 38.000 0.008 0.000 1.420 97 I HN 0.057 nan 8.210 nan 0.000 0.575 98 E N 2.508 122.712 120.200 0.005 0.000 2.290 98 E HA 0.254 4.604 4.350 -0.000 0.000 0.199 98 E C -0.206 176.396 176.600 0.003 0.000 0.912 98 E CA 0.056 56.458 56.400 0.004 0.000 0.924 98 E CB 0.446 30.148 29.700 0.004 0.000 0.901 98 E HN 0.557 nan 8.360 nan 0.000 0.487 99 R N 1.723 122.225 120.500 0.003 0.000 2.435 99 R HA 0.290 4.630 4.340 -0.000 0.000 0.308 99 R C -0.932 175.370 176.300 0.004 0.000 0.975 99 R CA -0.282 55.820 56.100 0.002 0.000 0.867 99 R CB 1.875 32.174 30.300 -0.001 0.000 1.171 99 R HN 0.039 nan 8.270 nan 0.000 0.470 100 E N 1.230 121.434 120.200 0.006 0.000 2.404 100 E HA 0.034 4.384 4.350 -0.000 0.000 0.261 100 E C 0.086 176.693 176.600 0.011 0.000 1.074 100 E CA 0.295 56.702 56.400 0.010 0.000 0.917 100 E CB 0.746 30.454 29.700 0.013 0.000 0.965 100 E HN 0.494 nan 8.360 nan 0.000 0.433 101 T N -0.788 113.775 114.554 0.016 0.000 3.466 101 T HA 0.227 4.577 4.350 -0.000 0.000 0.297 101 T C -2.101 172.618 174.700 0.032 0.000 1.640 101 T CA -1.596 60.514 62.100 0.017 0.000 1.631 101 T CB 0.702 69.577 68.868 0.011 0.000 0.928 101 T HN 0.208 nan 8.240 nan 0.000 0.688 102 P HA 0.005 nan 4.420 nan 0.000 0.222 102 P C 1.803 179.161 177.300 0.097 0.000 1.147 102 P CA 0.768 63.907 63.100 0.065 0.000 0.790 102 P CB -0.256 31.479 31.700 0.059 0.000 0.780 103 G N 0.581 109.416 108.800 0.058 0.000 2.408 103 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 103 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 103 G C 1.627 176.591 174.900 0.107 0.000 1.150 103 G CA 0.287 45.421 45.100 0.058 0.000 0.776 103 G HN 0.226 nan 8.290 nan 0.000 0.542 104 L N -0.091 121.178 121.223 0.076 0.000 2.083 104 L HA -0.021 4.319 4.340 -0.000 0.000 0.209 104 L C 2.852 179.778 176.870 0.094 0.000 1.083 104 L CA 0.629 55.512 54.840 0.072 0.000 0.752 104 L CB -0.443 41.643 42.059 0.044 0.000 0.899 104 L HN 0.190 nan 8.230 nan 0.000 0.433 105 L N -1.403 119.880 121.223 0.101 0.000 2.109 105 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 105 L C 2.560 179.500 176.870 0.117 0.000 1.086 105 L CA 1.120 56.014 54.840 0.090 0.000 0.760 105 L CB -0.494 41.610 42.059 0.075 0.000 0.910 105 L HN 0.149 nan 8.230 nan 0.000 0.437 106 F N 0.390 120.348 119.950 0.013 0.000 2.134 106 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 106 F C 2.283 178.090 175.800 0.012 0.000 1.097 106 F CA 1.512 59.519 58.000 0.013 0.000 1.264 106 F CB -0.007 38.999 39.000 0.010 0.000 1.001 106 F HN -0.263 nan 8.300 nan 0.000 0.479 107 V N 0.636 120.746 119.914 0.326 0.000 2.307 107 V HA -0.347 3.773 4.120 -0.000 0.000 0.245 107 V C 2.365 178.510 176.094 0.085 0.000 1.045 107 V CA 2.209 64.639 62.300 0.217 0.000 1.024 107 V CB -0.592 31.326 31.823 0.159 0.000 0.651 107 V HN 0.382 nan 8.190 nan 0.000 0.449 108 M N -1.303 118.334 119.600 0.061 0.000 2.108 108 M HA -0.248 4.232 4.480 -0.000 0.000 0.261 108 M C 2.297 178.593 176.300 -0.006 0.000 1.066 108 M CA 2.132 57.449 55.300 0.028 0.000 1.107 108 M CB -0.455 32.163 32.600 0.032 0.000 1.356 108 M HN 0.379 nan 8.290 nan 0.000 0.406 109 M N 0.457 120.032 119.600 -0.042 0.000 2.086 109 M HA -0.219 4.261 4.480 -0.000 0.000 0.261 109 M C 2.124 178.346 176.300 -0.129 0.000 1.067 109 M CA 1.917 57.160 55.300 -0.094 0.000 1.116 109 M CB -0.565 31.947 32.600 -0.147 0.000 1.348 109 M HN 0.219 nan 8.290 nan 0.000 0.407 110 Q N -0.444 119.246 119.800 -0.184 0.000 2.061 110 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 110 Q C 1.793 177.760 176.000 -0.055 0.000 0.984 110 Q CA 1.869 57.578 55.803 -0.156 0.000 0.846 110 Q CB -0.069 28.602 28.738 -0.113 0.000 0.902 110 Q HN 0.512 nan 8.270 nan 0.000 0.421 111 E N 0.090 120.280 120.200 -0.017 0.000 2.072 111 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 111 E C 1.890 178.486 176.600 -0.006 0.000 0.982 111 E CA 1.045 57.446 56.400 0.001 0.000 0.803 111 E CB -0.376 29.335 29.700 0.019 0.000 0.755 111 E HN 0.460 nan 8.360 nan 0.000 0.453 112 A N 1.294 124.109 122.820 -0.009 0.000 1.940 112 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 112 A C 2.333 179.909 177.584 -0.013 0.000 1.176 112 A CA 1.066 53.101 52.037 -0.004 0.000 0.631 112 A CB -0.718 18.284 19.000 0.002 0.000 0.814 112 A HN 0.190 nan 8.150 nan 0.000 0.446 113 L N -1.039 120.162 121.223 -0.036 0.000 2.362 113 L HA -0.116 4.224 4.340 -0.000 0.000 0.219 113 L C 2.260 179.105 176.870 -0.041 0.000 1.134 113 L CA 1.015 55.825 54.840 -0.050 0.000 0.807 113 L CB -0.221 41.792 42.059 -0.076 0.000 0.927 113 L HN 0.360 nan 8.230 nan 0.000 0.447 114 K N -0.143 120.242 120.400 -0.026 0.000 2.288 114 K HA -0.025 4.295 4.320 -0.000 0.000 0.201 114 K C 1.855 178.449 176.600 -0.010 0.000 1.048 114 K CA 0.918 57.194 56.287 -0.017 0.000 0.956 114 K CB 0.155 32.650 32.500 -0.007 0.000 0.746 114 K HN 0.315 nan 8.250 nan 0.000 0.461 115 I N -0.631 119.937 120.570 -0.004 0.000 2.556 115 I HA -0.061 4.109 4.170 -0.000 0.000 0.251 115 I C 1.000 177.125 176.117 0.013 0.000 1.105 115 I CA 0.532 61.837 61.300 0.009 0.000 1.436 115 I CB 0.658 38.669 38.000 0.017 0.000 1.139 115 I HN -0.039 nan 8.210 nan 0.000 0.438 116 T N 0.024 114.583 114.554 0.010 0.000 2.982 116 T HA 0.281 4.631 4.350 -0.000 0.000 0.321 116 T C -2.306 172.355 174.700 -0.064 0.000 1.229 116 T CA -1.474 60.633 62.100 0.012 0.000 1.044 116 T CB 1.889 70.836 68.868 0.132 0.000 1.184 116 T HN -0.199 nan 8.240 nan 0.000 0.477 117 P HA 0.059 nan 4.420 nan 0.000 0.225 117 P C 1.243 178.348 177.300 -0.325 0.000 1.148 117 P CA 0.769 63.695 63.100 -0.290 0.000 0.779 117 P CB -0.158 31.302 31.700 -0.399 0.000 0.780 118 F N 0.817 120.730 119.950 -0.061 0.000 2.546 118 F HA -0.027 4.500 4.527 0.000 0.000 0.298 118 F C 2.526 178.280 175.800 -0.075 0.000 1.120 118 F CA 0.613 58.564 58.000 -0.081 0.000 1.456 118 F CB -1.023 37.933 39.000 -0.074 0.000 1.088 118 F HN -0.043 nan 8.300 nan 0.000 0.572 119 A N 1.099 123.955 122.820 0.060 0.000 1.986 119 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 119 A C 2.255 179.845 177.584 0.010 0.000 1.171 119 A CA 1.847 53.901 52.037 0.028 0.000 0.640 119 A CB -0.917 18.082 19.000 -0.001 0.000 0.811 119 A HN 0.583 nan 8.150 nan 0.000 0.451 120 M N -1.132 118.453 119.600 -0.024 0.000 2.549 120 M HA 0.067 4.547 4.480 -0.000 0.000 0.260 120 M C 0.895 177.211 176.300 0.028 0.000 1.076 120 M CA 1.498 56.790 55.300 -0.014 0.000 1.090 120 M CB -0.474 32.095 32.600 -0.051 0.000 1.418 120 M HN 0.253 nan 8.290 nan 0.000 0.486 121 L N 0.632 121.843 121.223 -0.019 0.000 2.591 121 L HA 0.189 4.529 4.340 -0.000 0.000 0.228 121 L C 1.238 178.233 176.870 0.209 0.000 1.133 121 L CA -0.439 54.359 54.840 -0.071 0.000 0.880 121 L CB -0.331 41.522 42.059 -0.343 0.000 1.033 121 L HN 0.357 nan 8.230 nan 0.000 0.450 122 S N 0.924 116.712 115.700 0.147 0.000 2.528 122 S HA 0.224 4.694 4.470 -0.000 0.000 0.277 122 S C 0.848 175.540 174.600 0.152 0.000 1.297 122 S CA -0.458 57.824 58.200 0.137 0.000 1.052 122 S CB 0.579 63.824 63.200 0.075 0.000 0.917 122 S HN 0.342 nan 8.310 nan 0.000 0.492 123 R N 2.891 123.468 120.500 0.127 0.000 2.652 123 R HA 0.216 4.556 4.340 -0.000 0.000 0.372 123 R C -0.038 176.285 176.300 0.038 0.000 1.104 123 R CA -0.284 55.857 56.100 0.069 0.000 1.072 123 R CB 0.461 30.768 30.300 0.013 0.000 1.367 123 R HN 0.496 nan 8.270 nan 0.000 0.577 124 S N 1.425 117.151 115.700 0.045 0.000 2.558 124 S HA 0.232 4.702 4.470 -0.000 0.000 0.288 124 S C 0.395 175.012 174.600 0.027 0.000 1.318 124 S CA -0.168 58.053 58.200 0.034 0.000 1.056 124 S CB 1.024 64.246 63.200 0.036 0.000 0.853 124 S HN 0.440 nan 8.310 nan 0.000 0.505 125 A N 1.483 124.316 122.820 0.022 0.000 2.313 125 A HA 0.964 5.284 4.320 -0.000 0.000 0.323 125 A C -0.265 177.334 177.584 0.024 0.000 1.133 125 A CA -0.414 51.636 52.037 0.020 0.000 0.847 125 A CB 1.328 20.335 19.000 0.012 0.000 1.308 125 A HN 1.279 nan 8.150 nan 0.000 0.475 126 A N -1.139 121.696 122.820 0.024 0.000 2.608 126 A HA 0.899 5.219 4.320 -0.000 0.000 0.292 126 A C -0.288 177.307 177.584 0.019 0.000 1.066 126 A CA 0.087 52.138 52.037 0.024 0.000 0.676 126 A CB 1.058 20.075 19.000 0.028 0.000 1.277 126 A HN 2.664 nan 8.150 nan 0.000 0.413 127 G N -0.600 108.210 108.800 0.016 0.000 2.316 127 G HA2 0.533 4.493 3.960 -0.000 0.000 0.296 127 G HA3 0.533 4.493 3.960 -0.000 0.000 0.296 127 G C -1.661 173.245 174.900 0.010 0.000 1.399 127 G CA -0.576 44.531 45.100 0.012 0.000 0.833 127 G HN 0.910 nan 8.290 nan 0.000 0.565 128 I N 0.507 121.080 120.570 0.005 0.000 2.359 128 I HA 0.579 4.749 4.170 -0.000 0.000 0.294 128 I C 0.464 176.587 176.117 0.009 0.000 0.987 128 I CA -0.693 60.609 61.300 0.004 0.000 1.225 128 I CB 1.849 39.846 38.000 -0.004 0.000 1.366 128 I HN 0.476 nan 8.210 nan 0.000 0.466 129 R N 4.547 125.056 120.500 0.015 0.000 2.480 129 R HA 0.584 4.924 4.340 -0.000 0.000 0.306 129 R C 0.602 176.914 176.300 0.020 0.000 0.958 129 R CA 0.303 56.413 56.100 0.018 0.000 0.861 129 R CB 1.477 31.791 30.300 0.024 0.000 1.171 129 R HN 0.864 nan 8.270 nan 0.000 0.445 130 G N 2.531 111.341 108.800 0.016 0.000 2.665 130 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.326 130 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.326 130 G C 0.273 175.180 174.900 0.012 0.000 1.231 130 G CA 0.782 45.891 45.100 0.016 0.000 0.992 130 G HN 0.932 nan 8.290 nan 0.000 0.549 131 S N -0.604 115.106 115.700 0.017 0.000 2.588 131 S HA 0.561 5.031 4.470 -0.000 0.000 0.245 131 S C 0.158 174.764 174.600 0.011 0.000 1.021 131 S CA 0.803 59.010 58.200 0.011 0.000 1.006 131 S CB 0.773 63.981 63.200 0.014 0.000 0.830 131 S HN 0.819 nan 8.310 nan 0.000 0.468 132 T N 3.052 117.617 114.554 0.019 0.000 2.771 132 T HA 0.493 4.843 4.350 -0.000 0.000 0.281 132 T C -0.708 174.001 174.700 0.014 0.000 0.982 132 T CA -0.454 61.660 62.100 0.024 0.000 0.978 132 T CB 1.296 70.197 68.868 0.055 0.000 0.930 132 T HN 0.318 nan 8.240 nan 0.000 0.447 133 L N 5.657 126.878 121.223 -0.004 0.000 2.278 133 L HA 0.516 4.856 4.340 -0.000 0.000 0.287 133 L C -0.784 176.097 176.870 0.018 0.000 1.072 133 L CA -0.120 54.717 54.840 -0.006 0.000 0.819 133 L CB -0.090 41.948 42.059 -0.036 0.000 1.176 133 L HN 0.581 nan 8.230 nan 0.000 0.435 134 I N 6.801 127.389 120.570 0.029 0.000 2.339 134 I HA 0.381 4.551 4.170 -0.000 0.000 0.290 134 I C -0.508 175.630 176.117 0.035 0.000 0.994 134 I CA -0.405 60.922 61.300 0.045 0.000 1.191 134 I CB 1.174 39.203 38.000 0.048 0.000 1.343 134 I HN 0.478 nan 8.210 nan 0.000 0.458 135 I N 5.693 126.287 120.570 0.040 0.000 2.439 135 I HA 0.296 4.466 4.170 -0.000 0.000 0.285 135 I C -0.559 175.582 176.117 0.040 0.000 1.021 135 I CA -0.789 60.532 61.300 0.035 0.000 1.091 135 I CB 1.432 39.449 38.000 0.029 0.000 1.242 135 I HN 0.481 nan 8.210 nan 0.000 0.439 136 N N 7.677 126.398 118.700 0.035 0.000 2.497 136 N HA 0.472 5.212 4.740 -0.000 0.000 0.271 136 N C -0.662 174.869 175.510 0.036 0.000 1.142 136 N CA 0.206 53.277 53.050 0.035 0.000 0.965 136 N CB 1.248 39.752 38.487 0.029 0.000 1.077 136 N HN 0.532 nan 8.380 nan 0.000 0.462 137 M N 1.860 121.483 119.600 0.038 0.000 2.644 137 M HA 0.452 4.932 4.480 -0.000 0.000 0.304 137 M C -2.416 173.905 176.300 0.036 0.000 1.215 137 M CA -1.988 53.334 55.300 0.036 0.000 0.871 137 M CB 2.610 35.232 32.600 0.036 0.000 1.740 137 M HN 0.160 nan 8.290 nan 0.000 0.464 138 P HA 0.112 nan 4.420 nan 0.000 0.272 138 P C 0.455 177.772 177.300 0.029 0.000 1.223 138 P CA -0.050 63.070 63.100 0.034 0.000 0.784 138 P CB 0.441 32.161 31.700 0.033 0.000 0.923 139 G N 1.388 110.204 108.800 0.026 0.000 2.598 139 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.215 139 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.215 139 G C 0.380 175.289 174.900 0.016 0.000 1.131 139 G CA -0.082 45.031 45.100 0.021 0.000 0.785 139 G HN 0.656 nan 8.290 nan 0.000 0.539 140 N N 0.713 119.421 118.700 0.013 0.000 2.518 140 N HA 0.179 4.919 4.740 -0.000 0.000 0.283 140 N C -2.272 173.245 175.510 0.012 0.000 1.119 140 N CA -1.506 51.548 53.050 0.008 0.000 0.983 140 N CB 1.981 40.468 38.487 0.001 0.000 1.139 140 N HN -0.215 nan 8.380 nan 0.000 0.465 141 P HA -0.139 nan 4.420 nan 0.000 0.217 141 P C 0.736 178.044 177.300 0.013 0.000 1.151 141 P CA 1.359 64.466 63.100 0.012 0.000 0.849 141 P CB 0.213 31.918 31.700 0.009 0.000 0.787 142 N N -1.248 117.459 118.700 0.011 0.000 2.457 142 N HA 0.013 4.753 4.740 -0.000 0.000 0.180 142 N C 1.577 177.097 175.510 0.016 0.000 1.050 142 N CA 0.900 53.958 53.050 0.013 0.000 0.906 142 N CB -0.534 37.960 38.487 0.011 0.000 0.968 142 N HN 0.063 nan 8.380 nan 0.000 0.445 143 A N 0.527 123.358 122.820 0.017 0.000 1.877 143 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 143 A C 2.338 179.935 177.584 0.022 0.000 1.186 143 A CA 1.259 53.308 52.037 0.021 0.000 0.620 143 A CB -0.703 18.311 19.000 0.023 0.000 0.822 143 A HN 0.087 nan 8.150 nan 0.000 0.443 144 V N -0.117 119.811 119.914 0.023 0.000 2.490 144 V HA -0.236 3.884 4.120 -0.000 0.000 0.250 144 V C 2.979 179.086 176.094 0.021 0.000 1.061 144 V CA 1.853 64.167 62.300 0.024 0.000 1.064 144 V CB -1.262 30.576 31.823 0.025 0.000 0.670 144 V HN 0.616 nan 8.190 nan 0.000 0.461 145 A N -0.134 122.697 122.820 0.019 0.000 1.898 145 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 145 A C 2.189 179.784 177.584 0.018 0.000 1.181 145 A CA 1.742 53.789 52.037 0.018 0.000 0.620 145 A CB -0.397 18.612 19.000 0.015 0.000 0.819 145 A HN 0.594 nan 8.150 nan 0.000 0.442 146 E N -0.783 119.428 120.200 0.019 0.000 2.047 146 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 146 E C 2.075 178.688 176.600 0.021 0.000 0.987 146 E CA 1.411 57.822 56.400 0.019 0.000 0.799 146 E CB -0.352 29.359 29.700 0.019 0.000 0.752 146 E HN 0.665 nan 8.360 nan 0.000 0.449 147 C N 0.319 119.632 119.300 0.023 0.000 2.446 147 C HA -0.079 4.381 4.460 -0.000 0.000 0.277 147 C C 2.673 177.678 174.990 0.025 0.000 1.275 147 C CA 0.471 59.504 59.018 0.025 0.000 1.727 147 C CB -0.542 27.214 27.740 0.027 0.000 2.010 147 C HN 0.452 nan 8.230 nan 0.000 0.486 148 M N 1.085 120.699 119.600 0.023 0.000 2.159 148 M HA -0.114 4.366 4.480 -0.000 0.000 0.263 148 M C 2.075 178.388 176.300 0.022 0.000 1.063 148 M CA 1.550 56.862 55.300 0.021 0.000 1.110 148 M CB -0.661 31.951 32.600 0.020 0.000 1.374 148 M HN 0.442 nan 8.290 nan 0.000 0.411 149 E N -0.690 119.523 120.200 0.021 0.000 2.110 149 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 149 E C 1.820 178.434 176.600 0.024 0.000 0.988 149 E CA 1.221 57.634 56.400 0.021 0.000 0.804 149 E CB -0.102 29.610 29.700 0.019 0.000 0.745 149 E HN 0.603 nan 8.360 nan 0.000 0.458 150 A N 0.699 123.535 122.820 0.027 0.000 1.930 150 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 150 A C 2.103 179.709 177.584 0.037 0.000 1.175 150 A CA 0.958 53.015 52.037 0.033 0.000 0.627 150 A CB -0.394 18.627 19.000 0.036 0.000 0.815 150 A HN 0.281 nan 8.150 nan 0.000 0.443 151 L N -1.127 120.115 121.223 0.033 0.000 2.307 151 L HA -0.003 4.337 4.340 -0.000 0.000 0.211 151 L C 2.304 179.189 176.870 0.026 0.000 1.099 151 L CA 0.019 54.878 54.840 0.031 0.000 0.816 151 L CB -0.353 41.722 42.059 0.026 0.000 0.952 151 L HN 0.290 nan 8.230 nan 0.000 0.455 152 L N 1.300 122.538 121.223 0.024 0.000 2.043 152 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 152 L C -0.232 176.654 176.870 0.026 0.000 1.075 152 L CA 2.203 57.056 54.840 0.023 0.000 0.752 152 L CB -1.749 40.324 42.059 0.023 0.000 0.891 152 L HN 0.102 nan 8.230 nan 0.000 0.432 153 P HA -0.140 nan 4.420 nan 0.000 0.218 153 P C 0.898 178.215 177.300 0.028 0.000 1.146 153 P CA 1.934 65.048 63.100 0.023 0.000 0.813 153 P CB 0.001 31.713 31.700 0.020 0.000 0.778 154 A N -2.611 120.229 122.820 0.034 0.000 2.390 154 A HA 0.168 4.488 4.320 -0.000 0.000 0.225 154 A C 1.645 179.260 177.584 0.053 0.000 1.232 154 A CA -0.094 51.973 52.037 0.050 0.000 0.964 154 A CB -0.811 18.216 19.000 0.045 0.000 1.064 154 A HN 0.053 nan 8.150 nan 0.000 0.525 155 L N 0.616 121.854 121.223 0.025 0.000 2.141 155 L HA -0.033 4.307 4.340 -0.000 0.000 0.209 155 L C 2.145 178.995 176.870 -0.034 0.000 1.094 155 L CA 2.249 57.083 54.840 -0.009 0.000 0.763 155 L CB -0.471 41.580 42.059 -0.013 0.000 0.908 155 L HN 0.468 nan 8.230 nan 0.000 0.437 156 K N -1.420 118.988 120.400 0.014 0.000 2.001 156 K HA -0.312 4.008 4.320 -0.000 0.000 0.214 156 K C 2.274 178.905 176.600 0.052 0.000 1.050 156 K CA 2.000 58.310 56.287 0.039 0.000 0.934 156 K CB -0.325 32.232 32.500 0.095 0.000 0.718 156 K HN 0.407 nan 8.250 nan 0.000 0.443 157 H N -0.005 119.057 119.070 -0.012 0.000 2.387 157 H HA -0.023 4.533 4.556 0.000 0.000 0.299 157 H C 1.690 176.998 175.328 -0.033 0.000 1.090 157 H CA 1.750 57.793 56.048 -0.008 0.000 1.332 157 H CB -0.278 29.483 29.762 -0.001 0.000 1.386 157 H HN 0.406 nan 8.280 nan 0.000 0.516 158 A N 0.368 123.150 122.820 -0.064 0.000 1.892 158 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 158 A C 2.537 180.009 177.584 -0.187 0.000 1.188 158 A CA 1.820 53.784 52.037 -0.122 0.000 0.631 158 A CB -0.960 17.996 19.000 -0.074 0.000 0.822 158 A HN 0.462 nan 8.150 nan 0.000 0.447 159 L N -1.098 119.972 121.223 -0.255 0.000 2.093 159 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 159 L C 2.620 179.324 176.870 -0.275 0.000 1.085 159 L CA 1.735 56.321 54.840 -0.423 0.000 0.755 159 L CB -0.397 41.087 42.059 -0.957 0.000 0.904 159 L HN 0.443 nan 8.230 nan 0.000 0.435 160 K N 0.048 120.362 120.400 -0.143 0.000 2.026 160 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 160 K C 2.190 178.731 176.600 -0.099 0.000 1.048 160 K CA 1.513 57.796 56.287 -0.007 0.000 0.929 160 K CB -0.006 32.512 32.500 0.029 0.000 0.713 160 K HN 0.301 nan 8.250 nan 0.000 0.439 161 Q N 0.148 119.807 119.800 -0.236 0.000 2.084 161 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 161 Q C 2.055 177.992 176.000 -0.105 0.000 0.978 161 Q CA 1.585 57.263 55.803 -0.207 0.000 0.844 161 Q CB -0.082 28.488 28.738 -0.279 0.000 0.898 161 Q HN 0.396 nan 8.270 nan 0.000 0.426 162 I N -0.215 120.297 120.570 -0.097 0.000 2.700 162 I HA -0.238 3.932 4.170 -0.000 0.000 0.261 162 I C 0.900 177.004 176.117 -0.022 0.000 1.219 162 I CA 0.762 62.027 61.300 -0.057 0.000 1.463 162 I CB 0.043 38.004 38.000 -0.065 0.000 1.092 162 I HN 0.158 nan 8.210 nan 0.000 0.452 163 K N -0.811 119.585 120.400 -0.006 0.000 8.078 163 K HA -0.026 4.294 4.320 -0.000 0.000 0.190 163 K C -0.065 176.583 176.600 0.079 0.000 1.599 163 K CA 0.928 57.231 56.287 0.026 0.000 0.932 163 K CB -1.561 30.948 32.500 0.016 0.000 0.361 163 K HN 0.376 nan 8.250 nan 0.000 0.423 164 G N 0.000 108.846 108.800 0.077 0.000 5.446 164 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 164 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 164 G CA 0.000 nan 45.100 nan 0.000 0.502 164 G HN 0.000 nan 8.290 nan 0.000 0.925