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 1zkf_1_B DATA FIRST_RESID 2 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFM CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILSMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGMNIVEA MERFGSRNGK DATA SEQUENCE TSKKITIADC GQLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.122 176.094 0.046 0.000 1.182 2 V CA 0.000 62.322 62.300 0.037 0.000 1.235 2 V CB 0.000 31.844 31.823 0.036 0.000 1.184 3 N N 2.966 121.701 118.700 0.059 0.000 2.483 3 N HA 0.328 5.068 4.740 -0.000 0.000 0.264 3 N C -2.564 172.977 175.510 0.052 0.000 1.197 3 N CA -0.815 52.276 53.050 0.069 0.000 0.927 3 N CB 0.808 39.356 38.487 0.101 0.000 1.065 3 N HN 0.294 nan 8.380 nan 0.000 0.461 4 P HA 0.149 nan 4.420 nan 0.000 0.272 4 P C -0.667 176.663 177.300 0.050 0.000 1.223 4 P CA 0.035 63.166 63.100 0.052 0.000 0.784 4 P CB 0.629 32.364 31.700 0.060 0.000 0.923 5 T N 1.350 115.946 114.554 0.069 0.000 2.847 5 T HA 0.470 4.820 4.350 -0.000 0.000 0.291 5 T C -0.319 174.464 174.700 0.138 0.000 0.998 5 T CA -0.485 61.665 62.100 0.084 0.000 0.967 5 T CB 0.619 69.528 68.868 0.067 0.000 0.954 5 T HN 0.268 nan 8.240 nan 0.000 0.441 6 V N 1.550 121.573 119.914 0.180 0.000 2.919 6 V HA 1.008 5.128 4.120 -0.000 0.000 0.316 6 V C -0.852 175.408 176.094 0.277 0.000 1.077 6 V CA -1.289 61.129 62.300 0.197 0.000 0.977 6 V CB 1.511 33.433 31.823 0.164 0.000 1.039 6 V HN 0.763 nan 8.190 nan 0.000 0.441 7 F N 0.633 120.704 119.950 0.201 0.000 2.603 7 F HA 0.929 5.456 4.527 -0.000 0.000 0.317 7 F C -1.779 174.303 175.800 0.469 0.000 1.066 7 F CA -1.602 56.508 58.000 0.183 0.000 0.941 7 F CB 1.910 40.972 39.000 0.103 0.000 1.291 7 F HN 0.432 nan 8.300 nan 0.000 0.472 8 F N 1.559 121.708 119.950 0.332 0.000 2.518 8 F HA 0.370 4.897 4.527 -0.000 0.000 0.323 8 F C -0.710 175.300 175.800 0.350 0.000 1.129 8 F CA -1.476 56.683 58.000 0.265 0.000 0.920 8 F CB 1.730 40.946 39.000 0.360 0.000 1.160 8 F HN 0.474 nan 8.300 nan 0.000 0.440 9 D N 4.486 125.177 120.400 0.485 0.000 2.359 9 D HA 0.307 4.947 4.640 -0.000 0.000 0.230 9 D C 0.180 176.617 176.300 0.229 0.000 1.118 9 D CA -0.089 54.110 54.000 0.332 0.000 0.844 9 D CB 1.447 42.423 40.800 0.294 0.000 1.059 9 D HN 0.088 nan 8.370 nan 0.000 0.493 10 I N 1.426 122.114 120.570 0.197 0.000 2.532 10 I HA 0.548 4.718 4.170 -0.000 0.000 0.292 10 I C 0.607 176.773 176.117 0.083 0.000 1.014 10 I CA -0.831 60.557 61.300 0.147 0.000 1.340 10 I CB 0.929 38.999 38.000 0.117 0.000 1.422 10 I HN 0.262 nan 8.210 nan 0.000 0.528 11 A N 5.309 128.163 122.820 0.056 0.000 2.515 11 A HA 0.742 5.062 4.320 -0.000 0.000 0.298 11 A C -1.246 176.311 177.584 -0.045 0.000 1.059 11 A CA -0.495 51.548 52.037 0.011 0.000 0.698 11 A CB 1.787 20.799 19.000 0.021 0.000 1.289 11 A HN 0.356 nan 8.150 nan 0.000 0.404 12 V N 2.429 122.280 119.914 -0.105 0.000 2.350 12 V HA 0.368 4.488 4.120 -0.000 0.000 0.285 12 V C -0.455 175.546 176.094 -0.156 0.000 1.014 12 V CA -0.314 61.851 62.300 -0.226 0.000 0.831 12 V CB 0.951 32.515 31.823 -0.432 0.000 1.000 12 V HN 0.984 nan 8.190 nan 0.000 0.433 13 D N 4.614 124.942 120.400 -0.120 0.000 2.701 13 D HA -0.210 4.430 4.640 -0.000 0.000 0.235 13 D C 1.394 177.666 176.300 -0.046 0.000 1.155 13 D CA 1.883 55.839 54.000 -0.073 0.000 0.649 13 D CB -0.970 39.784 40.800 -0.076 0.000 1.050 13 D HN 1.333 nan 8.370 nan 0.000 0.425 14 G N -0.471 108.308 108.800 -0.035 0.000 2.284 14 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.247 14 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.247 14 G C 0.112 175.003 174.900 -0.014 0.000 1.012 14 G CA 0.336 45.426 45.100 -0.017 0.000 0.618 14 G HN 0.490 nan 8.290 nan 0.000 0.521 15 E N 3.133 123.317 120.200 -0.027 0.000 2.129 15 E HA 0.319 4.669 4.350 -0.000 0.000 0.283 15 E C -2.187 174.408 176.600 -0.010 0.000 1.080 15 E CA -1.545 54.846 56.400 -0.016 0.000 0.867 15 E CB 1.043 30.732 29.700 -0.019 0.000 1.056 15 E HN 0.326 nan 8.360 nan 0.000 0.404 16 P HA -0.109 nan 4.420 nan 0.000 0.263 16 P C -0.144 177.169 177.300 0.022 0.000 1.195 16 P CA 0.039 63.152 63.100 0.021 0.000 0.762 16 P CB 0.987 32.702 31.700 0.026 0.000 0.799 17 L N 4.398 125.639 121.223 0.030 0.000 2.255 17 L HA 0.525 4.865 4.340 -0.000 0.000 0.196 17 L C 1.144 178.039 176.870 0.042 0.000 1.202 17 L CA 2.031 56.894 54.840 0.038 0.000 0.819 17 L CB -0.840 41.244 42.059 0.042 0.000 1.006 17 L HN 0.645 nan 8.230 nan 0.000 0.480 18 G N -1.420 107.411 108.800 0.052 0.000 2.706 18 G HA2 0.449 4.409 3.960 -0.000 0.000 0.307 18 G HA3 0.449 4.409 3.960 -0.000 0.000 0.307 18 G C -1.599 173.344 174.900 0.072 0.000 1.307 18 G CA -0.714 44.413 45.100 0.045 0.000 0.790 18 G HN 0.261 nan 8.290 nan 0.000 0.503 19 R N -0.684 119.846 120.500 0.051 0.000 2.589 19 R HA 0.714 5.054 4.340 -0.000 0.000 0.293 19 R C -1.504 174.813 176.300 0.028 0.000 0.963 19 R CA -0.458 55.693 56.100 0.085 0.000 0.905 19 R CB 2.045 32.367 30.300 0.037 0.000 1.144 19 R HN 0.353 nan 8.270 nan 0.000 0.459 20 V N 3.235 123.173 119.914 0.039 0.000 2.540 20 V HA 0.432 4.552 4.120 -0.000 0.000 0.302 20 V C -0.630 175.248 176.094 -0.361 0.000 1.035 20 V CA -0.743 61.429 62.300 -0.213 0.000 0.873 20 V CB 1.741 33.402 31.823 -0.271 0.000 0.992 20 V HN 0.964 nan 8.190 nan 0.000 0.428 21 S N 3.971 119.387 115.700 -0.472 0.000 2.513 21 S HA 0.882 5.352 4.470 -0.000 0.000 0.299 21 S C -1.114 173.131 174.600 -0.592 0.000 1.087 21 S CA -0.590 57.402 58.200 -0.346 0.000 1.012 21 S CB 1.507 64.656 63.200 -0.085 0.000 1.044 21 S HN 0.338 nan 8.310 nan 0.000 0.485 22 F N 0.580 120.445 119.950 -0.142 0.000 2.561 22 F HA 0.581 5.108 4.527 0.000 0.000 0.321 22 F C 0.467 176.139 175.800 -0.214 0.000 1.065 22 F CA -0.862 56.994 58.000 -0.240 0.000 0.934 22 F CB 1.629 40.404 39.000 -0.376 0.000 1.215 22 F HN 0.686 nan 8.300 nan 0.000 0.471 23 E N 2.815 122.951 120.200 -0.107 0.000 2.151 23 E HA 0.488 4.838 4.350 -0.000 0.000 0.275 23 E C -1.553 174.786 176.600 -0.435 0.000 0.936 23 E CA -0.535 55.761 56.400 -0.175 0.000 0.777 23 E CB 1.100 30.723 29.700 -0.128 0.000 1.108 23 E HN 0.595 nan 8.360 nan 0.000 0.401 24 L N 4.674 125.732 121.223 -0.276 0.000 2.282 24 L HA 0.336 4.676 4.340 -0.000 0.000 0.288 24 L C -0.416 176.344 176.870 -0.183 0.000 1.033 24 L CA -0.898 53.759 54.840 -0.306 0.000 0.807 24 L CB 0.649 42.688 42.059 -0.032 0.000 1.209 24 L HN 0.609 nan 8.230 nan 0.000 0.423 25 F N 2.253 122.215 119.950 0.021 0.000 2.659 25 F HA 0.186 4.713 4.527 -0.000 0.000 0.360 25 F C 1.428 177.257 175.800 0.048 0.000 1.218 25 F CA -0.553 57.459 58.000 0.021 0.000 1.317 25 F CB -0.530 38.467 39.000 -0.004 0.000 1.697 25 F HN 0.588 nan 8.300 nan 0.000 0.637 26 A N 0.853 123.783 122.820 0.184 0.000 2.015 26 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 26 A C 2.195 179.843 177.584 0.107 0.000 1.163 26 A CA 1.601 53.713 52.037 0.125 0.000 0.646 26 A CB -0.475 18.578 19.000 0.088 0.000 0.806 26 A HN 0.583 nan 8.150 nan 0.000 0.448 27 D N -0.493 119.977 120.400 0.117 0.000 2.264 27 D HA -0.133 4.507 4.640 -0.000 0.000 0.208 27 D C 1.414 177.750 176.300 0.060 0.000 0.966 27 D CA 1.258 55.303 54.000 0.075 0.000 0.864 27 D CB -0.135 40.703 40.800 0.064 0.000 0.933 27 D HN 0.516 nan 8.370 nan 0.000 0.499 28 K N -0.425 120.027 120.400 0.086 0.000 2.474 28 K HA 0.165 4.485 4.320 -0.000 0.000 0.204 28 K C 0.114 176.755 176.600 0.069 0.000 1.220 28 K CA 0.124 56.444 56.287 0.056 0.000 0.966 28 K CB 2.269 34.782 32.500 0.022 0.000 1.049 28 K HN -0.033 nan 8.250 nan 0.000 0.554 29 V N 1.951 121.933 119.914 0.113 0.000 2.502 29 V HA 0.135 4.255 4.120 -0.000 0.000 0.261 29 V C -2.114 174.038 176.094 0.096 0.000 0.996 29 V CA -1.170 61.192 62.300 0.103 0.000 1.095 29 V CB 0.615 32.534 31.823 0.160 0.000 1.325 29 V HN -0.039 nan 8.190 nan 0.000 0.574 30 P HA -0.237 nan 4.420 nan 0.000 0.215 30 P C 1.566 178.891 177.300 0.042 0.000 1.157 30 P CA 1.616 64.747 63.100 0.052 0.000 0.874 30 P CB 0.717 32.436 31.700 0.031 0.000 0.790 31 K N -0.603 119.805 120.400 0.014 0.000 2.026 31 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 31 K C 2.156 178.784 176.600 0.046 0.000 1.048 31 K CA 2.078 58.353 56.287 -0.021 0.000 0.929 31 K CB -0.509 31.895 32.500 -0.161 0.000 0.713 31 K HN 0.042 nan 8.250 nan 0.000 0.439 32 T N 0.643 115.252 114.554 0.091 0.000 2.746 32 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 32 T C 1.868 176.502 174.700 -0.112 0.000 1.039 32 T CA 1.283 63.436 62.100 0.089 0.000 1.142 32 T CB -0.276 68.610 68.868 0.029 0.000 0.866 32 T HN 0.386 nan 8.240 nan 0.000 0.444 33 A N 1.445 124.261 122.820 -0.007 0.000 1.930 33 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 33 A C 2.220 179.852 177.584 0.081 0.000 1.175 33 A CA 1.884 53.966 52.037 0.075 0.000 0.627 33 A CB -0.544 18.539 19.000 0.139 0.000 0.815 33 A HN 0.455 nan 8.150 nan 0.000 0.443 34 E N 0.859 121.089 120.200 0.050 0.000 2.077 34 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 34 E C 1.793 178.361 176.600 -0.053 0.000 0.989 34 E CA 1.688 58.099 56.400 0.018 0.000 0.800 34 E CB -0.479 29.242 29.700 0.035 0.000 0.746 34 E HN 0.612 nan 8.360 nan 0.000 0.452 35 N N -0.718 117.933 118.700 -0.082 0.000 2.061 35 N HA -0.205 4.535 4.740 -0.000 0.000 0.193 35 N C 1.647 177.113 175.510 -0.073 0.000 1.030 35 N CA 1.671 54.597 53.050 -0.206 0.000 0.856 35 N CB -0.589 37.809 38.487 -0.147 0.000 1.023 35 N HN 0.265 nan 8.380 nan 0.000 0.424 36 F N 1.209 121.094 119.950 -0.108 0.000 2.134 36 F HA 0.018 4.545 4.527 -0.000 0.000 0.299 36 F C 2.614 178.419 175.800 0.009 0.000 1.097 36 F CA 1.257 59.266 58.000 0.014 0.000 1.264 36 F CB -0.325 38.688 39.000 0.022 0.000 1.001 36 F HN 0.021 nan 8.300 nan 0.000 0.479 37 R N 0.266 120.841 120.500 0.124 0.000 2.073 37 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 37 R C 2.356 178.579 176.300 -0.129 0.000 1.134 37 R CA 1.395 57.508 56.100 0.022 0.000 0.952 37 R CB -0.704 29.621 30.300 0.042 0.000 0.850 37 R HN 0.362 nan 8.270 nan 0.000 0.433 38 A N 1.169 123.880 122.820 -0.182 0.000 1.908 38 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 38 A C 2.228 179.570 177.584 -0.403 0.000 1.181 38 A CA 1.314 53.182 52.037 -0.281 0.000 0.627 38 A CB -0.582 18.224 19.000 -0.324 0.000 0.818 38 A HN 0.354 nan 8.150 nan 0.000 0.445 39 L N -0.376 120.557 121.223 -0.483 0.000 2.201 39 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 39 L C 2.651 179.132 176.870 -0.650 0.000 1.105 39 L CA 1.239 55.628 54.840 -0.751 0.000 0.775 39 L CB -0.327 41.073 42.059 -1.098 0.000 0.913 39 L HN 0.306 nan 8.230 nan 0.000 0.440 40 S N -0.903 114.571 115.700 -0.376 0.000 2.414 40 S HA -0.121 4.349 4.470 -0.000 0.000 0.227 40 S C 2.066 176.538 174.600 -0.213 0.000 1.022 40 S CA 1.608 59.704 58.200 -0.174 0.000 0.958 40 S CB -0.176 62.957 63.200 -0.112 0.000 0.797 40 S HN 0.635 nan 8.310 nan 0.000 0.493 41 T N -1.500 112.919 114.554 -0.226 0.000 3.054 41 T HA 0.313 4.663 4.350 -0.000 0.000 0.259 41 T C 1.591 176.158 174.700 -0.222 0.000 1.092 41 T CA 0.940 62.928 62.100 -0.187 0.000 1.121 41 T CB -0.234 68.547 68.868 -0.146 0.000 0.912 41 T HN 0.522 nan 8.240 nan 0.000 0.489 42 G N 2.514 111.123 108.800 -0.319 0.000 2.153 42 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.252 42 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.252 42 G C 0.612 175.319 174.900 -0.321 0.000 0.994 42 G CA 0.633 45.517 45.100 -0.360 0.000 0.698 42 G HN 0.820 nan 8.290 nan 0.000 0.521 43 E N -0.390 119.634 120.200 -0.294 0.000 2.338 43 E HA -0.037 4.313 4.350 -0.000 0.000 0.197 43 E C 1.721 178.159 176.600 -0.271 0.000 1.007 43 E CA 0.856 57.116 56.400 -0.234 0.000 0.849 43 E CB -0.067 29.521 29.700 -0.187 0.000 0.774 43 E HN 0.347 nan 8.360 nan 0.000 0.506 44 K N -0.053 120.089 120.400 -0.430 0.000 2.404 44 K HA 0.113 4.433 4.320 -0.000 0.000 0.194 44 K C 1.059 177.417 176.600 -0.403 0.000 1.023 44 K CA 0.650 56.657 56.287 -0.467 0.000 1.094 44 K CB 1.164 33.225 32.500 -0.732 0.000 0.841 44 K HN 0.394 nan 8.250 nan 0.000 0.523 45 G N 1.605 110.208 108.800 -0.330 0.000 2.213 45 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.226 45 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.226 45 G C 0.019 174.907 174.900 -0.019 0.000 0.992 45 G CA 0.178 45.216 45.100 -0.104 0.000 0.632 45 G HN 0.315 nan 8.290 nan 0.000 0.511 46 F N -1.681 118.133 119.950 -0.227 0.000 2.662 46 F HA 0.887 5.414 4.527 -0.000 0.000 0.312 46 F C 0.407 175.839 175.800 -0.612 0.000 1.113 46 F CA -0.629 57.159 58.000 -0.354 0.000 0.951 46 F CB 1.120 39.976 39.000 -0.241 0.000 1.344 46 F HN 1.103 nan 8.300 nan 0.000 0.462 47 G N -0.082 108.216 108.800 -0.836 0.000 2.336 47 G HA2 0.195 4.155 3.960 -0.000 0.000 0.286 47 G HA3 0.195 4.155 3.960 -0.000 0.000 0.286 47 G C -1.301 172.998 174.900 -1.002 0.000 1.269 47 G CA -0.543 43.893 45.100 -1.107 0.000 0.873 47 G HN 0.608 nan 8.290 nan 0.000 0.494 48 Y N 0.589 120.597 120.300 -0.487 0.000 2.373 48 Y HA 0.209 4.759 4.550 0.000 0.000 0.293 48 Y C 1.959 177.698 175.900 -0.269 0.000 1.129 48 Y CA 0.773 58.686 58.100 -0.310 0.000 1.226 48 Y CB -0.038 38.203 38.460 -0.366 0.000 1.000 48 Y HN 0.359 nan 8.280 nan 0.000 0.549 49 K N 0.550 120.873 120.400 -0.129 0.000 2.437 49 K HA 0.138 4.457 4.320 -0.000 0.000 0.277 49 K C 1.134 177.711 176.600 -0.039 0.000 1.073 49 K CA 1.144 57.371 56.287 -0.100 0.000 1.105 49 K CB -0.378 32.060 32.500 -0.104 0.000 0.881 49 K HN 0.547 nan 8.250 nan 0.000 0.475 50 G N 2.297 111.092 108.800 -0.009 0.000 2.258 50 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.233 50 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.233 50 G C 0.104 175.056 174.900 0.088 0.000 1.006 50 G CA 0.220 45.340 45.100 0.034 0.000 0.620 50 G HN 0.847 nan 8.290 nan 0.000 0.511 51 S N 0.018 115.793 115.700 0.125 0.000 2.617 51 S HA 0.635 5.105 4.470 -0.000 0.000 0.259 51 S C 0.789 175.469 174.600 0.133 0.000 1.301 51 S CA 0.253 58.580 58.200 0.213 0.000 0.984 51 S CB 1.341 64.702 63.200 0.269 0.000 0.954 51 S HN 1.749 nan 8.310 nan 0.000 0.572 52 C N -1.391 118.007 119.300 0.164 0.000 2.973 52 C HA 0.814 5.274 4.460 -0.000 0.000 0.329 52 C C -0.798 174.260 174.990 0.115 0.000 1.327 52 C CA -1.325 57.796 59.018 0.172 0.000 1.632 52 C CB -0.272 27.576 27.740 0.180 0.000 2.098 52 C HN 0.721 nan 8.230 nan 0.000 0.469 53 F N 2.080 122.095 119.950 0.109 0.000 2.368 53 F HA 0.310 4.837 4.527 0.000 0.000 0.362 53 F C 2.009 177.828 175.800 0.033 0.000 1.137 53 F CA -0.244 57.785 58.000 0.048 0.000 1.161 53 F CB 0.175 39.200 39.000 0.042 0.000 1.265 53 F HN 0.775 nan 8.300 nan 0.000 0.530 54 H N 1.983 121.121 119.070 0.113 0.000 2.548 54 H HA 0.154 4.710 4.556 -0.000 0.000 0.268 54 H C 0.321 175.702 175.328 0.089 0.000 0.975 54 H CA 0.196 56.299 56.048 0.092 0.000 1.195 54 H CB 0.362 30.155 29.762 0.052 0.000 1.397 54 H HN 0.464 nan 8.280 nan 0.000 0.572 55 R N 0.942 121.184 120.500 -0.430 0.000 2.518 55 R HA 0.460 4.800 4.340 -0.000 0.000 0.296 55 R C -1.754 174.486 176.300 -0.101 0.000 1.080 55 R CA -0.419 55.531 56.100 -0.249 0.000 0.922 55 R CB 1.059 31.129 30.300 -0.383 0.000 1.184 55 R HN 0.110 nan 8.270 nan 0.000 0.445 56 I N 6.571 127.141 120.570 -0.001 0.000 2.439 56 I HA 0.386 4.556 4.170 -0.000 0.000 0.285 56 I C -0.402 175.746 176.117 0.053 0.000 1.021 56 I CA -0.767 60.552 61.300 0.032 0.000 1.091 56 I CB 2.141 40.181 38.000 0.067 0.000 1.242 56 I HN 0.512 nan 8.210 nan 0.000 0.439 57 I N 8.022 128.631 120.570 0.065 0.000 2.437 57 I HA 0.310 4.480 4.170 -0.000 0.000 0.279 57 I C -2.377 173.837 176.117 0.161 0.000 1.028 57 I CA -2.003 59.382 61.300 0.141 0.000 1.142 57 I CB 1.583 39.748 38.000 0.275 0.000 1.266 57 I HN 0.166 nan 8.210 nan 0.000 0.461 58 P HA -0.037 nan 4.420 nan 0.000 0.261 58 P C 0.958 178.338 177.300 0.134 0.000 1.173 58 P CA 0.947 64.102 63.100 0.093 0.000 0.760 58 P CB 0.483 32.213 31.700 0.049 0.000 0.783 59 G N 1.458 110.338 108.800 0.134 0.000 2.162 59 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 59 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 59 G C 0.222 175.290 174.900 0.280 0.000 0.976 59 G CA 0.248 45.443 45.100 0.158 0.000 0.655 59 G HN 0.521 nan 8.290 nan 0.000 0.533 60 F N 0.113 120.115 119.950 0.086 0.000 2.043 60 F HA 0.731 5.258 4.527 -0.000 0.000 0.236 60 F C 0.432 176.289 175.800 0.094 0.000 1.117 60 F CA 1.454 59.519 58.000 0.108 0.000 1.263 60 F CB 0.192 39.256 39.000 0.106 0.000 1.642 60 F HN 0.554 nan 8.300 nan 0.000 0.518 61 M N -0.226 119.262 119.600 -0.187 0.000 2.895 61 M HA 0.489 4.969 4.480 -0.000 0.000 0.271 61 M C -2.037 174.194 176.300 -0.114 0.000 1.174 61 M CA -1.118 54.046 55.300 -0.227 0.000 0.816 61 M CB 1.684 33.992 32.600 -0.486 0.000 1.647 61 M HN -0.035 nan 8.290 nan 0.000 0.506 62 C N 1.403 120.728 119.300 0.042 0.000 2.319 62 C HA 0.787 5.247 4.460 -0.000 0.000 0.323 62 C C -0.563 174.575 174.990 0.247 0.000 1.277 62 C CA -0.340 58.759 59.018 0.136 0.000 1.517 62 C CB 0.986 28.801 27.740 0.126 0.000 2.206 62 C HN 0.852 nan 8.230 nan 0.000 0.486 63 Q N 1.745 121.601 119.800 0.093 0.000 2.312 63 Q HA 0.697 5.037 4.340 -0.000 0.000 0.263 63 Q C -0.043 175.753 176.000 -0.340 0.000 0.995 63 Q CA -0.058 55.670 55.803 -0.125 0.000 0.853 63 Q CB 1.841 30.427 28.738 -0.254 0.000 1.300 63 Q HN 0.996 nan 8.270 nan 0.000 0.448 64 G N -0.084 108.241 108.800 -0.792 0.000 2.782 64 G HA2 0.565 4.525 3.960 -0.000 0.000 0.304 64 G HA3 0.565 4.525 3.960 -0.000 0.000 0.304 64 G C 0.066 174.470 174.900 -0.828 0.000 1.315 64 G CA -0.111 44.453 45.100 -0.893 0.000 0.791 64 G HN 1.058 nan 8.290 nan 0.000 0.519 65 G N -0.744 107.848 108.800 -0.347 0.000 2.176 65 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.232 65 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.232 65 G C 0.152 175.197 174.900 0.242 0.000 0.986 65 G CA 0.716 45.951 45.100 0.226 0.000 0.643 65 G HN 0.981 nan 8.290 nan 0.000 0.522 66 D N 0.996 121.396 120.400 -0.000 0.000 2.483 66 D HA 0.429 5.069 4.640 -0.000 0.000 0.220 66 D C 1.370 177.504 176.300 -0.276 0.000 1.173 66 D CA -0.923 52.943 54.000 -0.223 0.000 0.964 66 D CB -0.745 39.847 40.800 -0.348 0.000 1.046 66 D HN 0.366 nan 8.370 nan 0.000 0.517 67 F N 1.051 120.904 119.950 -0.162 0.000 2.773 67 F HA 0.185 4.712 4.527 -0.000 0.000 0.304 67 F C 1.581 177.125 175.800 -0.427 0.000 1.129 67 F CA 0.162 58.010 58.000 -0.254 0.000 1.378 67 F CB -0.359 38.626 39.000 -0.025 0.000 1.095 67 F HN 0.153 nan 8.300 nan 0.000 0.565 68 T N -3.268 110.916 114.554 -0.617 0.000 3.038 68 T HA 0.250 4.600 4.350 -0.000 0.000 0.244 68 T C 1.778 176.256 174.700 -0.371 0.000 1.016 68 T CA -0.081 61.776 62.100 -0.405 0.000 1.098 68 T CB 0.085 68.723 68.868 -0.383 0.000 0.954 68 T HN 0.146 nan 8.240 nan 0.000 0.469 69 R N 0.087 120.336 120.500 -0.418 0.000 2.316 69 R HA 0.251 4.591 4.340 -0.000 0.000 0.201 69 R C 0.227 176.444 176.300 -0.137 0.000 0.888 69 R CA 0.388 56.358 56.100 -0.218 0.000 1.041 69 R CB -0.387 29.807 30.300 -0.177 0.000 1.115 69 R HN 0.567 nan 8.270 nan 0.000 0.559 70 H N 0.616 119.607 119.070 -0.131 0.000 2.958 70 H HA -0.144 4.412 4.556 -0.000 0.000 0.274 70 H C -0.149 175.070 175.328 -0.182 0.000 1.184 70 H CA 1.361 57.341 56.048 -0.113 0.000 1.143 70 H CB -1.760 27.984 29.762 -0.030 0.000 1.297 70 H HN 0.460 nan 8.280 nan 0.000 0.356 71 N N -1.763 116.786 118.700 -0.253 0.000 2.081 71 N HA 0.286 5.026 4.740 -0.000 0.000 0.230 71 N C 1.309 176.546 175.510 -0.455 0.000 1.351 71 N CA 0.677 53.569 53.050 -0.265 0.000 0.840 71 N CB 0.859 39.300 38.487 -0.077 0.000 1.189 71 N HN 0.347 nan 8.380 nan 0.000 0.503 72 G N -0.267 108.114 108.800 -0.698 0.000 2.159 72 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.227 72 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.227 72 G C 0.806 175.606 174.900 -0.168 0.000 0.986 72 G CA 0.711 45.564 45.100 -0.413 0.000 0.651 72 G HN 0.749 nan 8.290 nan 0.000 0.523 73 T N -2.448 112.000 114.554 -0.178 0.000 2.985 73 T HA 0.566 4.915 4.350 -0.000 0.000 0.254 73 T C 1.474 176.090 174.700 -0.141 0.000 1.021 73 T CA 1.239 63.270 62.100 -0.115 0.000 0.957 73 T CB 1.003 69.818 68.868 -0.087 0.000 1.047 73 T HN 1.275 nan 8.240 nan 0.000 0.511 74 G N 0.127 108.802 108.800 -0.208 0.000 2.890 74 G HA2 0.640 4.600 3.960 -0.000 0.000 0.189 74 G HA3 0.640 4.600 3.960 -0.000 0.000 0.189 74 G C 0.293 175.009 174.900 -0.307 0.000 1.342 74 G CA -0.426 44.521 45.100 -0.255 0.000 1.026 74 G HN 1.180 nan 8.290 nan 0.000 0.579 75 G N -1.310 107.197 108.800 -0.488 0.000 2.663 75 G HA2 0.448 4.408 3.960 -0.000 0.000 0.686 75 G HA3 0.448 4.408 3.960 -0.000 0.000 0.686 75 G C -0.652 173.992 174.900 -0.426 0.000 1.246 75 G CA 0.078 44.790 45.100 -0.646 0.000 0.795 75 G HN 1.452 nan 8.290 nan 0.000 0.627 76 K N -1.290 118.901 120.400 -0.347 0.000 2.578 76 K HA 0.762 5.082 4.320 -0.000 0.000 0.269 76 K C 0.125 176.834 176.600 0.181 0.000 0.941 76 K CA -0.324 55.925 56.287 -0.064 0.000 0.847 76 K CB 1.296 33.704 32.500 -0.154 0.000 1.397 76 K HN 1.576 nan 8.250 nan 0.000 0.422 77 S N 0.995 116.826 115.700 0.219 0.000 2.686 77 S HA 0.315 4.785 4.470 -0.000 0.000 0.270 77 S C 1.376 176.041 174.600 0.107 0.000 1.194 77 S CA -0.614 57.712 58.200 0.209 0.000 0.990 77 S CB 0.157 63.556 63.200 0.331 0.000 1.029 77 S HN 0.816 nan 8.310 nan 0.000 0.560 78 I N -2.717 117.701 120.570 -0.254 0.000 3.684 78 I HA 0.204 4.374 4.170 -0.000 0.000 0.304 78 I C 0.416 176.318 176.117 -0.358 0.000 1.278 78 I CA 0.289 61.404 61.300 -0.308 0.000 1.272 78 I CB -0.439 37.216 38.000 -0.574 0.000 1.029 78 I HN 0.510 nan 8.210 nan 0.000 0.458 79 Y N 2.435 122.714 120.300 -0.034 0.000 2.461 79 Y HA 0.513 5.063 4.550 -0.000 0.000 0.277 79 Y C 1.745 177.656 175.900 0.019 0.000 1.182 79 Y CA -0.086 57.982 58.100 -0.053 0.000 1.276 79 Y CB -0.293 38.073 38.460 -0.156 0.000 1.087 79 Y HN 0.411 nan 8.280 nan 0.000 0.519 80 G N 0.513 109.396 108.800 0.139 0.000 2.833 80 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 80 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 80 G C -0.199 174.769 174.900 0.113 0.000 1.412 80 G CA -0.187 44.975 45.100 0.102 0.000 0.986 80 G HN 0.336 nan 8.290 nan 0.000 0.556 81 E N 3.048 123.315 120.200 0.111 0.000 2.422 81 E HA 0.468 4.818 4.350 -0.000 0.000 0.260 81 E C 0.793 177.507 176.600 0.189 0.000 1.108 81 E CA 0.042 56.506 56.400 0.107 0.000 0.943 81 E CB 0.184 29.931 29.700 0.078 0.000 0.961 81 E HN 0.908 nan 8.360 nan 0.000 0.443 82 K N 0.977 121.470 120.400 0.154 0.000 2.527 82 K HA 0.112 4.432 4.320 -0.000 0.000 0.278 82 K C -0.334 176.419 176.600 0.255 0.000 0.981 82 K CA -0.100 56.302 56.287 0.191 0.000 1.009 82 K CB -0.254 32.285 32.500 0.065 0.000 0.895 82 K HN 0.533 nan 8.250 nan 0.000 0.493 83 F N -1.039 118.963 119.950 0.087 0.000 2.509 83 F HA 0.356 4.883 4.527 -0.000 0.000 0.334 83 F C 0.231 176.040 175.800 0.015 0.000 1.060 83 F CA -1.644 56.381 58.000 0.042 0.000 0.997 83 F CB 0.435 39.456 39.000 0.034 0.000 1.271 83 F HN 0.607 nan 8.300 nan 0.000 0.488 84 E N 0.208 120.462 120.200 0.091 0.000 2.392 84 E HA 0.039 4.389 4.350 -0.000 0.000 0.259 84 E C -1.012 175.530 176.600 -0.096 0.000 1.108 84 E CA -0.350 56.038 56.400 -0.020 0.000 0.916 84 E CB 0.155 29.865 29.700 0.017 0.000 0.989 84 E HN 0.606 nan 8.360 nan 0.000 0.432 85 D N 2.177 122.504 120.400 -0.121 0.000 2.346 85 D HA -0.028 4.612 4.640 -0.000 0.000 0.260 85 D C 0.823 176.978 176.300 -0.241 0.000 1.252 85 D CA 0.177 54.042 54.000 -0.226 0.000 0.895 85 D CB 0.846 41.501 40.800 -0.242 0.000 1.097 85 D HN 0.636 nan 8.370 nan 0.000 0.489 86 E N 2.719 122.816 120.200 -0.171 0.000 2.058 86 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 86 E C 0.114 176.594 176.600 -0.201 0.000 0.997 86 E CA 1.225 57.556 56.400 -0.115 0.000 0.801 86 E CB 0.282 29.967 29.700 -0.024 0.000 0.746 86 E HN 0.687 nan 8.360 nan 0.000 0.450 87 N N -3.379 115.098 118.700 -0.372 0.000 3.533 87 N HA 0.054 4.794 4.740 -0.000 0.000 0.229 87 N C -1.434 173.744 175.510 -0.554 0.000 1.418 87 N CA -0.629 52.197 53.050 -0.375 0.000 0.880 87 N CB -0.159 38.254 38.487 -0.123 0.000 1.415 87 N HN -0.076 nan 8.380 nan 0.000 0.491 88 F N 0.210 120.188 119.950 0.047 0.000 2.881 88 F HA 0.545 5.072 4.527 -0.000 0.000 0.343 88 F C 1.167 176.989 175.800 0.035 0.000 1.233 88 F CA -0.753 57.278 58.000 0.052 0.000 1.262 88 F CB -0.266 38.769 39.000 0.058 0.000 0.980 88 F HN 0.470 nan 8.300 nan 0.000 0.506 89 I N -0.208 120.434 120.570 0.120 0.000 2.099 89 I HA -0.230 3.940 4.170 -0.000 0.000 0.239 89 I C 1.020 177.168 176.117 0.053 0.000 1.066 89 I CA 1.219 62.560 61.300 0.069 0.000 1.324 89 I CB -0.183 37.829 38.000 0.020 0.000 1.037 89 I HN -0.040 nan 8.210 nan 0.000 0.401 90 L N 1.672 122.915 121.223 0.035 0.000 2.417 90 L HA 0.183 4.523 4.340 -0.000 0.000 0.268 90 L C 0.043 176.917 176.870 0.007 0.000 1.158 90 L CA -0.124 54.710 54.840 -0.009 0.000 0.819 90 L CB 0.218 42.263 42.059 -0.024 0.000 1.112 90 L HN 0.080 nan 8.230 nan 0.000 0.458 91 K N 0.437 120.826 120.400 -0.018 0.000 2.295 91 K HA 0.380 4.700 4.320 -0.000 0.000 0.239 91 K C -0.786 175.779 176.600 -0.058 0.000 0.991 91 K CA -0.987 55.309 56.287 0.015 0.000 0.845 91 K CB 1.252 33.795 32.500 0.072 0.000 1.197 91 K HN 0.391 nan 8.250 nan 0.000 0.441 92 H N 0.806 119.896 119.070 0.034 0.000 3.092 92 H HA 0.058 4.614 4.556 -0.000 0.000 0.263 92 H C 0.897 176.231 175.328 0.011 0.000 1.611 92 H CA 0.052 56.106 56.048 0.011 0.000 1.457 92 H CB -0.358 29.397 29.762 -0.013 0.000 1.731 92 H HN 0.577 nan 8.280 nan 0.000 0.532 93 T N -0.994 113.609 114.554 0.081 0.000 3.113 93 T HA 0.316 4.665 4.350 -0.000 0.000 0.256 93 T C 1.108 175.847 174.700 0.065 0.000 1.131 93 T CA 0.303 62.442 62.100 0.064 0.000 1.074 93 T CB 0.311 69.199 68.868 0.033 0.000 0.944 93 T HN 0.638 nan 8.240 nan 0.000 0.516 94 G N 0.876 109.719 108.800 0.072 0.000 2.327 94 G HA2 0.422 4.382 3.960 -0.000 0.000 0.291 94 G HA3 0.422 4.382 3.960 -0.000 0.000 0.291 94 G C -3.310 171.629 174.900 0.065 0.000 1.290 94 G CA -1.174 43.968 45.100 0.069 0.000 0.857 94 G HN 0.016 nan 8.290 nan 0.000 0.520 95 P HA 0.356 nan 4.420 nan 0.000 0.267 95 P C 1.084 178.403 177.300 0.032 0.000 1.200 95 P CA 2.204 65.337 63.100 0.054 0.000 0.772 95 P CB 0.886 32.614 31.700 0.047 0.000 0.855 96 G N 1.863 110.678 108.800 0.026 0.000 2.241 96 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.244 96 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.244 96 G C 0.226 175.110 174.900 -0.027 0.000 0.998 96 G CA -0.476 44.625 45.100 0.002 0.000 0.621 96 G HN 0.472 nan 8.290 nan 0.000 0.519 97 I N 1.530 122.079 120.570 -0.035 0.000 2.668 97 I HA 0.246 4.416 4.170 -0.000 0.000 0.285 97 I C 0.537 176.503 176.117 -0.251 0.000 1.168 97 I CA -0.349 60.881 61.300 -0.117 0.000 1.424 97 I CB 0.829 38.779 38.000 -0.083 0.000 1.377 97 I HN 0.193 nan 8.210 nan 0.000 0.560 98 L N 7.357 128.305 121.223 -0.459 0.000 2.265 98 L HA 0.411 4.751 4.340 -0.000 0.000 0.289 98 L C 0.002 176.304 176.870 -0.947 0.000 1.033 98 L CA 0.498 54.879 54.840 -0.765 0.000 0.814 98 L CB 1.184 42.560 42.059 -1.139 0.000 1.203 98 L HN 0.641 nan 8.230 nan 0.000 0.423 99 S N 5.006 120.203 115.700 -0.838 0.000 2.599 99 S HA 0.695 5.165 4.470 -0.000 0.000 0.287 99 S C -0.644 173.821 174.600 -0.226 0.000 1.105 99 S CA -0.854 56.987 58.200 -0.598 0.000 0.899 99 S CB 1.133 63.866 63.200 -0.778 0.000 1.100 99 S HN 0.544 nan 8.310 nan 0.000 0.482 100 M N 3.220 122.983 119.600 0.271 0.000 2.162 100 M HA 0.387 4.867 4.480 -0.000 0.000 0.356 100 M C 0.378 177.025 176.300 0.578 0.000 1.303 100 M CA -0.346 55.198 55.300 0.406 0.000 1.116 100 M CB 0.256 33.020 32.600 0.272 0.000 1.632 100 M HN 0.767 nan 8.290 nan 0.000 0.469 101 A N 4.960 128.109 122.820 0.547 0.000 2.340 101 A HA 0.645 4.965 4.320 -0.000 0.000 0.268 101 A C 0.081 177.883 177.584 0.364 0.000 1.100 101 A CA -0.406 51.936 52.037 0.507 0.000 0.803 101 A CB 0.240 19.437 19.000 0.328 0.000 1.043 101 A HN 0.947 nan 8.150 nan 0.000 0.488 102 N N -1.419 117.491 118.700 0.350 0.000 2.934 102 N HA 0.579 5.319 4.740 -0.000 0.000 0.253 102 N C -0.708 174.892 175.510 0.149 0.000 1.466 102 N CA -0.099 53.063 53.050 0.187 0.000 0.858 102 N CB 1.320 39.881 38.487 0.124 0.000 1.459 102 N HN 0.615 nan 8.380 nan 0.000 0.532 103 A N -0.919 121.947 122.820 0.078 0.000 2.701 103 A HA 0.798 5.118 4.320 -0.000 0.000 0.297 103 A C 0.622 178.228 177.584 0.038 0.000 1.197 103 A CA 0.281 52.355 52.037 0.060 0.000 0.963 103 A CB -1.243 17.780 19.000 0.038 0.000 1.175 103 A HN 1.495 nan 8.150 nan 0.000 0.531 104 G N -0.056 108.760 108.800 0.026 0.000 2.361 104 G HA2 0.259 4.219 3.960 -0.000 0.000 0.331 104 G HA3 0.259 4.219 3.960 -0.000 0.000 0.331 104 G C -3.533 171.367 174.900 0.000 0.000 1.324 104 G CA -0.569 44.536 45.100 0.008 0.000 0.984 104 G HN 0.055 nan 8.290 nan 0.000 0.586 105 P HA 0.180 nan 4.420 nan 0.000 0.267 105 P C -0.076 177.235 177.300 0.017 0.000 1.205 105 P CA 0.361 63.479 63.100 0.030 0.000 0.765 105 P CB 0.314 32.040 31.700 0.042 0.000 0.828 106 N N 0.740 119.443 118.700 0.005 0.000 2.756 106 N HA -0.117 4.623 4.740 -0.000 0.000 0.248 106 N C 0.041 175.522 175.510 -0.048 0.000 1.062 106 N CA 1.440 54.470 53.050 -0.033 0.000 0.696 106 N CB -2.162 36.324 38.487 -0.002 0.000 0.946 106 N HN 0.658 nan 8.380 nan 0.000 0.548 107 T N -3.940 110.574 114.554 -0.066 0.000 3.380 107 T HA 0.156 4.506 4.350 -0.000 0.000 0.289 107 T C 0.161 174.805 174.700 -0.093 0.000 1.012 107 T CA -0.612 61.458 62.100 -0.050 0.000 0.944 107 T CB 0.368 69.230 68.868 -0.009 0.000 1.172 107 T HN 0.041 nan 8.240 nan 0.000 0.502 108 N N 1.429 119.970 118.700 -0.265 0.000 2.483 108 N HA 0.380 5.120 4.740 -0.000 0.000 0.264 108 N C 0.779 176.163 175.510 -0.209 0.000 1.197 108 N CA 0.531 53.332 53.050 -0.416 0.000 0.927 108 N CB 1.662 39.465 38.487 -1.141 0.000 1.065 108 N HN 0.596 nan 8.380 nan 0.000 0.461 109 G N 0.437 109.254 108.800 0.029 0.000 2.543 109 G HA2 0.050 4.010 3.960 -0.000 0.000 0.202 109 G HA3 0.050 4.010 3.960 -0.000 0.000 0.202 109 G C 0.620 175.698 174.900 0.296 0.000 1.897 109 G CA 0.151 45.357 45.100 0.177 0.000 0.726 109 G HN 0.542 nan 8.290 nan 0.000 0.804 110 S N -0.952 114.899 115.700 0.252 0.000 2.651 110 S HA 0.276 4.746 4.470 -0.000 0.000 0.259 110 S C 0.573 175.509 174.600 0.561 0.000 1.073 110 S CA -0.133 58.328 58.200 0.435 0.000 1.090 110 S CB 0.208 63.664 63.200 0.427 0.000 1.042 110 S HN 0.364 nan 8.310 nan 0.000 0.581 111 Q N 1.413 121.403 119.800 0.316 0.000 2.337 111 Q HA 0.499 4.839 4.340 -0.000 0.000 0.270 111 Q C -0.777 175.421 176.000 0.330 0.000 1.002 111 Q CA 0.044 55.978 55.803 0.218 0.000 0.888 111 Q CB 0.474 29.277 28.738 0.109 0.000 1.222 111 Q HN 0.662 nan 8.270 nan 0.000 0.400 112 F N 0.125 120.249 119.950 0.291 0.000 2.692 112 F HA 0.801 5.328 4.527 -0.000 0.000 0.320 112 F C -1.224 174.749 175.800 0.287 0.000 1.123 112 F CA -1.706 56.463 58.000 0.282 0.000 0.961 112 F CB 1.081 40.256 39.000 0.292 0.000 1.383 112 F HN 0.402 nan 8.300 nan 0.000 0.483 113 F N -0.505 119.566 119.950 0.202 0.000 2.626 113 F HA 0.839 5.366 4.527 -0.000 0.000 0.311 113 F C -1.821 174.083 175.800 0.173 0.000 1.088 113 F CA -1.972 56.074 58.000 0.076 0.000 0.949 113 F CB 1.538 40.462 39.000 -0.127 0.000 1.322 113 F HN 0.468 nan 8.300 nan 0.000 0.461 114 I N 2.491 123.249 120.570 0.312 0.000 2.382 114 I HA 0.339 4.508 4.170 -0.000 0.000 0.286 114 I C -0.682 175.537 176.117 0.169 0.000 1.002 114 I CA -0.715 60.693 61.300 0.180 0.000 1.135 114 I CB 1.376 39.547 38.000 0.285 0.000 1.288 114 I HN 0.685 nan 8.210 nan 0.000 0.448 115 C N 3.686 123.064 119.300 0.129 0.000 2.662 115 C HA 0.216 4.676 4.460 -0.000 0.000 0.420 115 C C 1.636 176.690 174.990 0.106 0.000 1.314 115 C CA -0.233 58.871 59.018 0.144 0.000 1.963 115 C CB -0.035 27.802 27.740 0.162 0.000 2.686 115 C HN 0.859 nan 8.230 nan 0.000 0.609 116 T N -1.331 113.292 114.554 0.115 0.000 3.296 116 T HA 0.595 4.945 4.350 -0.000 0.000 0.285 116 T C -0.164 174.609 174.700 0.121 0.000 1.014 116 T CA 0.287 62.447 62.100 0.100 0.000 0.920 116 T CB -0.025 68.895 68.868 0.087 0.000 1.143 116 T HN 1.231 nan 8.240 nan 0.000 0.522 117 A N 0.737 123.642 122.820 0.143 0.000 2.544 117 A HA 0.651 4.971 4.320 -0.000 0.000 0.291 117 A C -1.438 176.232 177.584 0.143 0.000 1.055 117 A CA -1.184 50.944 52.037 0.151 0.000 0.651 117 A CB 0.849 19.972 19.000 0.205 0.000 1.296 117 A HN 0.244 nan 8.150 nan 0.000 0.431 118 K N 0.924 121.404 120.400 0.132 0.000 2.339 118 K HA 0.448 4.768 4.320 -0.000 0.000 0.286 118 K C -0.159 176.492 176.600 0.085 0.000 1.050 118 K CA 0.729 57.083 56.287 0.111 0.000 0.956 118 K CB 0.326 32.892 32.500 0.110 0.000 0.990 118 K HN 0.774 nan 8.250 nan 0.000 0.475 119 T N 1.505 116.027 114.554 -0.054 0.000 3.514 119 T HA 0.086 4.436 4.350 -0.000 0.000 0.259 119 T C 0.763 175.158 174.700 -0.508 0.000 1.466 119 T CA -0.796 60.976 62.100 -0.546 0.000 1.562 119 T CB 0.462 68.883 68.868 -0.745 0.000 0.924 119 T HN 0.680 nan 8.240 nan 0.000 0.678 120 E N 1.353 121.505 120.200 -0.079 0.000 2.219 120 E HA -0.220 4.130 4.350 -0.000 0.000 0.198 120 E C 1.396 178.026 176.600 0.049 0.000 0.998 120 E CA 1.158 57.582 56.400 0.040 0.000 0.818 120 E CB -0.803 28.977 29.700 0.134 0.000 0.741 120 E HN 0.975 nan 8.360 nan 0.000 0.477 121 W N 1.138 122.440 121.300 0.003 0.000 2.699 121 W HA 0.183 4.843 4.660 -0.000 0.000 0.249 121 W C 1.500 178.011 176.519 -0.013 0.000 1.280 121 W CA 0.051 57.389 57.345 -0.012 0.000 1.345 121 W CB -0.453 28.987 29.460 -0.033 0.000 1.128 121 W HN -0.098 nan 8.180 nan 0.000 0.642 122 L N 0.859 121.786 121.223 -0.493 0.000 2.477 122 L HA 0.059 4.399 4.340 -0.000 0.000 0.220 122 L C 0.563 177.380 176.870 -0.088 0.000 1.106 122 L CA 0.048 54.665 54.840 -0.373 0.000 0.851 122 L CB -0.768 40.785 42.059 -0.844 0.000 0.994 122 L HN -0.216 nan 8.230 nan 0.000 0.462 123 D N 1.189 121.594 120.400 0.009 0.000 2.525 123 D HA 0.131 4.771 4.640 -0.000 0.000 0.235 123 D C 1.296 177.584 176.300 -0.020 0.000 1.137 123 D CA 1.433 55.545 54.000 0.188 0.000 0.868 123 D CB 0.920 41.814 40.800 0.156 0.000 1.180 123 D HN 0.302 nan 8.370 nan 0.000 0.465 124 G N 2.078 110.766 108.800 -0.186 0.000 2.179 124 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 124 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 124 G C 1.160 175.456 174.900 -1.007 0.000 0.977 124 G CA 0.371 44.988 45.100 -0.806 0.000 0.641 124 G HN 0.478 nan 8.290 nan 0.000 0.533 125 K N -0.490 119.663 120.400 -0.412 0.000 2.424 125 K HA 0.190 4.510 4.320 -0.000 0.000 0.198 125 K C 0.368 176.829 176.600 -0.232 0.000 1.190 125 K CA 0.415 56.518 56.287 -0.306 0.000 0.935 125 K CB 0.564 32.954 32.500 -0.183 0.000 1.087 125 K HN 0.580 nan 8.250 nan 0.000 0.524 126 H N 0.349 119.643 119.070 0.373 0.000 2.637 126 H HA 0.287 4.843 4.556 -0.000 0.000 0.363 126 H C -0.669 175.009 175.328 0.583 0.000 1.131 126 H CA -0.808 55.550 56.048 0.516 0.000 1.183 126 H CB 2.410 32.527 29.762 0.592 0.000 1.637 126 H HN -0.290 nan 8.280 nan 0.000 0.531 127 V N 3.786 124.000 119.914 0.500 0.000 2.427 127 V HA 0.025 4.145 4.120 -0.000 0.000 0.268 127 V C 0.533 176.780 176.094 0.254 0.000 1.046 127 V CA -0.467 62.005 62.300 0.286 0.000 0.970 127 V CB 0.891 32.757 31.823 0.071 0.000 1.001 127 V HN 0.408 nan 8.190 nan 0.000 0.476 128 V N 7.103 127.087 119.914 0.116 0.000 2.461 128 V HA 0.265 4.385 4.120 -0.000 0.000 0.275 128 V C 0.450 176.622 176.094 0.130 0.000 1.047 128 V CA 0.100 62.370 62.300 -0.049 0.000 0.955 128 V CB 0.719 32.427 31.823 -0.192 0.000 0.988 128 V HN 0.937 nan 8.190 nan 0.000 0.471 129 F N 1.885 121.781 119.950 -0.091 0.000 2.899 129 F HA 0.817 5.344 4.527 0.000 0.000 0.337 129 F C 0.431 176.043 175.800 -0.313 0.000 1.129 129 F CA -0.100 57.861 58.000 -0.064 0.000 1.128 129 F CB 0.179 39.117 39.000 -0.104 0.000 1.154 129 F HN 0.585 nan 8.300 nan 0.000 0.531 130 G N 1.010 109.251 108.800 -0.932 0.000 2.430 130 G HA2 0.518 4.478 3.960 -0.000 0.000 0.300 130 G HA3 0.518 4.478 3.960 -0.000 0.000 0.300 130 G C -2.160 172.251 174.900 -0.815 0.000 1.330 130 G CA -0.699 43.619 45.100 -1.304 0.000 0.813 130 G HN 0.435 nan 8.290 nan 0.000 0.487 131 K N -1.201 118.826 120.400 -0.621 0.000 2.568 131 K HA 0.659 4.979 4.320 -0.000 0.000 0.273 131 K C -1.134 175.399 176.600 -0.112 0.000 0.951 131 K CA -0.912 55.239 56.287 -0.226 0.000 0.854 131 K CB 1.985 34.471 32.500 -0.024 0.000 1.424 131 K HN 0.468 nan 8.250 nan 0.000 0.427 132 V N 3.167 123.045 119.914 -0.061 0.000 2.599 132 V HA -0.011 4.109 4.120 -0.000 0.000 0.300 132 V C 1.283 177.284 176.094 -0.155 0.000 1.034 132 V CA 0.318 62.507 62.300 -0.185 0.000 1.115 132 V CB 0.942 32.657 31.823 -0.181 0.000 0.934 132 V HN 0.920 nan 8.190 nan 0.000 0.485 133 K N 2.987 123.267 120.400 -0.199 0.000 2.262 133 K HA 0.229 4.549 4.320 -0.000 0.000 0.200 133 K C 0.383 176.915 176.600 -0.114 0.000 1.058 133 K CA 0.511 56.728 56.287 -0.117 0.000 0.974 133 K CB 0.500 32.942 32.500 -0.095 0.000 0.910 133 K HN 0.828 nan 8.250 nan 0.000 0.484 134 E N -1.663 118.439 120.200 -0.163 0.000 2.356 134 E HA 0.347 4.697 4.350 -0.000 0.000 0.275 134 E C -0.881 175.624 176.600 -0.158 0.000 0.904 134 E CA -0.177 56.147 56.400 -0.126 0.000 0.757 134 E CB 2.095 31.738 29.700 -0.096 0.000 1.232 134 E HN 0.296 nan 8.360 nan 0.000 0.442 135 G N 1.659 110.395 108.800 -0.107 0.000 2.130 135 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.216 135 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.216 135 G C 0.652 175.500 174.900 -0.087 0.000 0.999 135 G CA 0.391 45.434 45.100 -0.094 0.000 0.686 135 G HN 0.490 nan 8.290 nan 0.000 0.515 136 M N 0.853 120.406 119.600 -0.079 0.000 2.267 136 M HA 0.039 4.519 4.480 -0.000 0.000 0.263 136 M C 2.016 178.299 176.300 -0.029 0.000 1.063 136 M CA 2.213 57.481 55.300 -0.054 0.000 1.090 136 M CB -0.475 32.102 32.600 -0.039 0.000 1.392 136 M HN 0.305 nan 8.290 nan 0.000 0.422 137 N N -0.009 118.676 118.700 -0.025 0.000 2.331 137 N HA -0.062 4.678 4.740 -0.000 0.000 0.180 137 N C 1.551 177.059 175.510 -0.005 0.000 1.019 137 N CA 1.157 54.200 53.050 -0.012 0.000 0.881 137 N CB -0.267 38.214 38.487 -0.010 0.000 0.972 137 N HN 0.361 nan 8.380 nan 0.000 0.435 138 I N 0.740 121.305 120.570 -0.009 0.000 2.315 138 I HA -0.130 4.040 4.170 -0.000 0.000 0.248 138 I C 2.197 178.316 176.117 0.003 0.000 1.117 138 I CA 0.663 61.966 61.300 0.006 0.000 1.404 138 I CB -1.092 36.911 38.000 0.005 0.000 1.071 138 I HN -0.120 nan 8.210 nan 0.000 0.419 139 V N 0.838 120.745 119.914 -0.012 0.000 2.358 139 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 139 V C 2.441 178.532 176.094 -0.004 0.000 1.047 139 V CA 1.522 63.813 62.300 -0.015 0.000 1.035 139 V CB -0.635 31.189 31.823 0.003 0.000 0.658 139 V HN 0.413 nan 8.190 nan 0.000 0.452 140 E N 0.392 120.593 120.200 0.002 0.000 2.051 140 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 140 E C 2.366 178.963 176.600 -0.005 0.000 0.991 140 E CA 1.285 57.686 56.400 0.003 0.000 0.799 140 E CB -0.348 29.353 29.700 0.001 0.000 0.748 140 E HN 0.584 nan 8.360 nan 0.000 0.449 141 A N 1.154 123.978 122.820 0.006 0.000 1.978 141 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 141 A C 2.137 179.751 177.584 0.050 0.000 1.170 141 A CA 1.475 53.521 52.037 0.015 0.000 0.636 141 A CB -0.525 18.510 19.000 0.058 0.000 0.810 141 A HN 0.175 nan 8.150 nan 0.000 0.448 142 M N -0.828 118.820 119.600 0.081 0.000 2.213 142 M HA -0.182 4.298 4.480 -0.000 0.000 0.263 142 M C 1.859 178.223 176.300 0.107 0.000 1.062 142 M CA 1.522 56.912 55.300 0.149 0.000 1.105 142 M CB -0.452 32.134 32.600 -0.023 0.000 1.385 142 M HN 0.493 nan 8.290 nan 0.000 0.417 143 E N 0.014 120.220 120.200 0.010 0.000 2.209 143 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 143 E C 1.862 178.406 176.600 -0.093 0.000 0.993 143 E CA 0.876 57.269 56.400 -0.012 0.000 0.819 143 E CB -0.242 29.453 29.700 -0.008 0.000 0.745 143 E HN 0.310 nan 8.360 nan 0.000 0.477 144 R N 0.649 120.996 120.500 -0.254 0.000 2.249 144 R HA -0.139 4.201 4.340 -0.000 0.000 0.230 144 R C 0.778 176.675 176.300 -0.672 0.000 1.121 144 R CA 1.238 57.025 56.100 -0.523 0.000 0.997 144 R CB -0.257 29.577 30.300 -0.776 0.000 0.867 144 R HN 0.098 nan 8.270 nan 0.000 0.465 145 F N -1.215 118.738 119.950 0.006 0.000 2.654 145 F HA 0.491 5.018 4.527 -0.000 0.000 0.303 145 F C 1.236 177.048 175.800 0.019 0.000 1.099 145 F CA -0.074 57.934 58.000 0.013 0.000 1.270 145 F CB 0.380 39.387 39.000 0.011 0.000 1.024 145 F HN 0.075 nan 8.300 nan 0.000 0.548 146 G N -0.099 108.765 108.800 0.107 0.000 2.702 146 G HA2 0.647 4.607 3.960 -0.000 0.000 0.254 146 G HA3 0.647 4.607 3.960 -0.000 0.000 0.254 146 G C -0.644 174.293 174.900 0.062 0.000 1.380 146 G CA -0.218 44.936 45.100 0.090 0.000 1.042 146 G HN 0.186 nan 8.290 nan 0.000 0.557 147 S N -2.544 113.193 115.700 0.061 0.000 2.615 147 S HA 0.359 4.829 4.470 -0.000 0.000 0.268 147 S C 0.810 175.444 174.600 0.057 0.000 1.146 147 S CA -0.764 57.466 58.200 0.050 0.000 0.818 147 S CB 1.653 64.882 63.200 0.049 0.000 1.111 147 S HN 0.480 nan 8.310 nan 0.000 0.465 148 R N 2.199 122.726 120.500 0.045 0.000 2.140 148 R HA -0.160 4.180 4.340 -0.000 0.000 0.250 148 R C 1.623 177.956 176.300 0.055 0.000 1.150 148 R CA 2.239 58.366 56.100 0.045 0.000 0.966 148 R CB -1.276 29.039 30.300 0.024 0.000 0.869 148 R HN 0.912 nan 8.270 nan 0.000 0.445 149 N N -0.890 117.840 118.700 0.051 0.000 2.373 149 N HA -0.010 4.730 4.740 -0.000 0.000 0.181 149 N C 1.212 176.760 175.510 0.065 0.000 1.082 149 N CA 1.129 54.211 53.050 0.054 0.000 0.885 149 N CB 0.663 39.176 38.487 0.043 0.000 0.977 149 N HN 0.339 nan 8.380 nan 0.000 0.462 150 G N 0.321 109.160 108.800 0.066 0.000 2.278 150 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.210 150 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.210 150 G C -0.177 174.758 174.900 0.059 0.000 1.000 150 G CA -0.340 44.795 45.100 0.058 0.000 0.635 150 G HN 0.238 nan 8.290 nan 0.000 0.495 151 K N 2.631 123.071 120.400 0.066 0.000 2.489 151 K HA 0.360 4.680 4.320 -0.000 0.000 0.278 151 K C 0.879 177.529 176.600 0.084 0.000 1.000 151 K CA 0.917 57.249 56.287 0.074 0.000 1.012 151 K CB 0.600 33.140 32.500 0.066 0.000 0.903 151 K HN 0.673 nan 8.250 nan 0.000 0.485 152 T N -1.802 112.810 114.554 0.097 0.000 2.875 152 T HA 0.175 4.525 4.350 -0.000 0.000 0.284 152 T C 1.258 176.027 174.700 0.114 0.000 0.995 152 T CA -0.615 61.557 62.100 0.119 0.000 1.060 152 T CB 1.225 70.169 68.868 0.126 0.000 0.967 152 T HN 0.416 nan 8.240 nan 0.000 0.476 153 S N 1.061 116.852 115.700 0.151 0.000 2.496 153 S HA 0.176 4.646 4.470 -0.000 0.000 0.224 153 S C 0.605 175.269 174.600 0.105 0.000 0.996 153 S CA -0.041 58.241 58.200 0.137 0.000 0.927 153 S CB -0.216 63.090 63.200 0.177 0.000 0.774 153 S HN 0.649 nan 8.310 nan 0.000 0.524 154 K N 0.673 121.116 120.400 0.071 0.000 2.466 154 K HA 0.464 4.784 4.320 -0.000 0.000 0.260 154 K C -1.404 175.171 176.600 -0.041 0.000 1.011 154 K CA -0.666 55.599 56.287 -0.037 0.000 0.871 154 K CB 1.361 33.732 32.500 -0.216 0.000 1.404 154 K HN -0.044 nan 8.250 nan 0.000 0.450 155 K N 1.651 122.019 120.400 -0.054 0.000 2.273 155 K HA 0.307 4.627 4.320 -0.000 0.000 0.287 155 K C -0.280 176.301 176.600 -0.031 0.000 1.089 155 K CA -0.311 55.968 56.287 -0.014 0.000 0.909 155 K CB 0.313 32.809 32.500 -0.007 0.000 1.123 155 K HN 0.277 nan 8.250 nan 0.000 0.473 156 I N 4.095 124.682 120.570 0.029 0.000 2.304 156 I HA 0.138 4.308 4.170 -0.000 0.000 0.291 156 I C 0.705 176.936 176.117 0.191 0.000 1.018 156 I CA -0.329 61.004 61.300 0.055 0.000 1.260 156 I CB 0.297 38.337 38.000 0.066 0.000 1.390 156 I HN 0.602 nan 8.210 nan 0.000 0.475 157 T N 3.868 118.509 114.554 0.145 0.000 2.926 157 T HA 0.712 5.062 4.350 -0.000 0.000 0.289 157 T C -0.098 174.706 174.700 0.173 0.000 1.054 157 T CA -0.762 61.438 62.100 0.168 0.000 1.015 157 T CB 2.166 71.083 68.868 0.082 0.000 1.167 157 T HN 0.299 nan 8.240 nan 0.000 0.526 158 I N 2.332 122.966 120.570 0.107 0.000 2.316 158 I HA 0.333 4.503 4.170 -0.000 0.000 0.286 158 I C 1.675 177.793 176.117 0.002 0.000 1.107 158 I CA -0.879 60.425 61.300 0.006 0.000 1.219 158 I CB 0.503 38.342 38.000 -0.268 0.000 1.455 158 I HN 0.961 nan 8.210 nan 0.000 0.498 159 A N 4.038 126.890 122.820 0.053 0.000 1.908 159 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 159 A C 0.763 178.376 177.584 0.048 0.000 1.181 159 A CA 1.656 53.723 52.037 0.050 0.000 0.627 159 A CB -0.140 18.899 19.000 0.065 0.000 0.818 159 A HN 0.663 nan 8.150 nan 0.000 0.445 160 D N -3.614 116.833 120.400 0.078 0.000 2.655 160 D HA 0.520 5.160 4.640 -0.000 0.000 0.229 160 D C -1.064 175.263 176.300 0.046 0.000 1.229 160 D CA 0.193 54.247 54.000 0.090 0.000 0.807 160 D CB 1.803 42.717 40.800 0.191 0.000 1.514 160 D HN 0.584 nan 8.370 nan 0.000 0.444 161 C N 0.534 119.747 119.300 -0.145 0.000 3.311 161 C HA 1.123 5.583 4.460 -0.000 0.000 0.325 161 C C 0.128 174.706 174.990 -0.687 0.000 1.352 161 C CA 0.021 58.709 59.018 -0.550 0.000 1.308 161 C CB 1.110 28.700 27.740 -0.251 0.000 1.619 161 C HN 0.905 nan 8.230 nan 0.000 0.469 162 G N 0.122 108.323 108.800 -0.998 0.000 2.323 162 G HA2 0.481 4.441 3.960 -0.000 0.000 0.291 162 G HA3 0.481 4.441 3.960 -0.000 0.000 0.291 162 G C -2.381 172.398 174.900 -0.202 0.000 1.278 162 G CA -0.466 44.383 45.100 -0.418 0.000 0.860 162 G HN 1.076 nan 8.290 nan 0.000 0.504 163 Q N -0.606 119.225 119.800 0.051 0.000 2.256 163 Q HA 0.669 5.009 4.340 -0.000 0.000 0.257 163 Q C 0.370 176.508 176.000 0.231 0.000 0.936 163 Q CA -0.688 55.192 55.803 0.128 0.000 0.903 163 Q CB 1.603 30.378 28.738 0.062 0.000 1.263 163 Q HN 0.433 nan 8.270 nan 0.000 0.440 164 L N 1.950 123.307 121.223 0.224 0.000 2.357 164 L HA 0.233 4.573 4.340 -0.000 0.000 0.211 164 L C 0.267 177.193 176.870 0.093 0.000 1.075 164 L CA 0.430 55.371 54.840 0.168 0.000 0.830 164 L CB 0.286 42.436 42.059 0.151 0.000 0.996 164 L HN 0.745 nan 8.230 nan 0.000 0.467 165 E N 0.000 120.250 120.200 0.084 0.000 2.725 165 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 165 E CA 0.000 56.433 56.400 0.055 0.000 0.976 165 E CB 0.000 29.726 29.700 0.043 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440