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 1c6a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNAAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.804 176.300 -0.826 0.000 1.140 1 M CA 0.000 54.761 55.300 -0.898 0.000 0.988 1 M CB 0.000 31.542 32.600 -1.764 0.000 1.302 2 N N 2.273 120.573 118.700 -0.666 0.000 2.972 2 N HA 0.476 5.215 4.740 -0.001 0.000 0.262 2 N C -0.065 175.273 175.510 -0.287 0.000 1.478 2 N CA -0.868 51.992 53.050 -0.317 0.000 0.841 2 N CB 0.409 38.851 38.487 -0.075 0.000 1.512 2 N HN 0.582 nan 8.380 nan 0.000 0.548 3 I N -0.332 120.157 120.570 -0.136 0.000 2.194 3 I HA -0.094 4.075 4.170 -0.001 0.000 0.246 3 I C 1.141 177.051 176.117 -0.345 0.000 1.093 3 I CA 1.538 62.697 61.300 -0.236 0.000 1.355 3 I CB -0.516 37.313 38.000 -0.286 0.000 1.046 3 I HN 0.600 nan 8.210 nan 0.000 0.413 4 F N 0.812 120.678 119.950 -0.140 0.000 2.113 4 F HA -0.138 4.388 4.527 -0.001 0.000 0.297 4 F C 2.546 178.376 175.800 0.049 0.000 1.103 4 F CA 1.797 59.759 58.000 -0.063 0.000 1.248 4 F CB -0.771 38.172 39.000 -0.095 0.000 0.999 4 F HN 0.093 nan 8.300 nan 0.000 0.475 5 E N -0.229 120.017 120.200 0.077 0.000 2.106 5 E HA -0.243 4.106 4.350 -0.001 0.000 0.192 5 E C 2.206 178.741 176.600 -0.109 0.000 0.984 5 E CA 1.160 57.544 56.400 -0.027 0.000 0.806 5 E CB -0.238 29.364 29.700 -0.163 0.000 0.750 5 E HN 0.405 nan 8.360 nan 0.000 0.458 6 M N 0.511 119.962 119.600 -0.247 0.000 2.099 6 M HA -0.163 4.316 4.480 -0.001 0.000 0.262 6 M C 2.002 178.217 176.300 -0.141 0.000 1.067 6 M CA 1.482 56.567 55.300 -0.357 0.000 1.124 6 M CB 0.073 32.424 32.600 -0.414 0.000 1.353 6 M HN 0.125 nan 8.290 nan 0.000 0.410 7 L N -0.228 120.937 121.223 -0.097 0.000 2.217 7 L HA -0.141 4.198 4.340 -0.001 0.000 0.211 7 L C 2.567 179.403 176.870 -0.056 0.000 1.107 7 L CA 0.728 55.517 54.840 -0.086 0.000 0.783 7 L CB -0.502 41.427 42.059 -0.216 0.000 0.919 7 L HN 0.326 nan 8.230 nan 0.000 0.442 8 R N 0.901 121.406 120.500 0.008 0.000 2.120 8 R HA -0.139 4.201 4.340 -0.001 0.000 0.234 8 R C 1.925 178.202 176.300 -0.038 0.000 1.123 8 R CA 1.578 57.624 56.100 -0.089 0.000 0.975 8 R CB -0.506 29.799 30.300 0.007 0.000 0.866 8 R HN 0.272 nan 8.270 nan 0.000 0.446 9 I N 0.433 121.016 120.570 0.023 0.000 2.202 9 I HA -0.217 3.952 4.170 -0.001 0.000 0.242 9 I C 1.420 177.590 176.117 0.088 0.000 1.091 9 I CA 1.587 62.933 61.300 0.075 0.000 1.368 9 I CB -0.252 37.852 38.000 0.173 0.000 1.058 9 I HN 0.166 nan 8.210 nan 0.000 0.410 10 D N 0.211 120.684 120.400 0.121 0.000 2.269 10 D HA -0.105 4.534 4.640 -0.001 0.000 0.208 10 D C 2.013 178.361 176.300 0.079 0.000 0.963 10 D CA 0.908 54.980 54.000 0.120 0.000 0.864 10 D CB 0.022 40.927 40.800 0.174 0.000 0.936 10 D HN 0.334 nan 8.370 nan 0.000 0.505 11 E N -0.047 120.177 120.200 0.040 0.000 2.340 11 E HA 0.221 4.570 4.350 -0.001 0.000 0.198 11 E C 1.333 177.937 176.600 0.006 0.000 0.961 11 E CA 0.451 56.887 56.400 0.059 0.000 0.905 11 E CB 0.757 30.488 29.700 0.051 0.000 0.884 11 E HN 0.181 nan 8.360 nan 0.000 0.491 12 G N 1.420 110.192 108.800 -0.047 0.000 2.760 12 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.246 12 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.246 12 G C -1.063 173.775 174.900 -0.103 0.000 1.359 12 G CA -0.176 44.877 45.100 -0.078 0.000 0.861 12 G HN 0.169 nan 8.290 nan 0.000 0.541 13 L N -0.091 121.068 121.223 -0.107 0.000 2.439 13 L HA 0.876 5.215 4.340 -0.001 0.000 0.270 13 L C -0.134 176.682 176.870 -0.090 0.000 0.972 13 L CA -0.702 54.088 54.840 -0.083 0.000 0.836 13 L CB 1.649 43.667 42.059 -0.070 0.000 1.255 13 L HN 0.778 nan 8.230 nan 0.000 0.404 14 R N 5.523 125.993 120.500 -0.050 0.000 2.532 14 R HA 0.466 4.806 4.340 -0.001 0.000 0.297 14 R C 0.077 176.438 176.300 0.102 0.000 0.984 14 R CA -0.678 55.396 56.100 -0.042 0.000 0.884 14 R CB 1.882 32.021 30.300 -0.268 0.000 1.182 14 R HN 0.730 nan 8.270 nan 0.000 0.442 15 L N 1.607 122.869 121.223 0.066 0.000 2.558 15 L HA 0.156 4.495 4.340 -0.001 0.000 0.225 15 L C 0.329 177.253 176.870 0.092 0.000 1.128 15 L CA 0.900 55.784 54.840 0.073 0.000 0.868 15 L CB -0.130 41.952 42.059 0.038 0.000 1.006 15 L HN 0.324 nan 8.230 nan 0.000 0.454 16 K N 0.439 120.916 120.400 0.128 0.000 2.385 16 K HA 0.476 4.795 4.320 -0.001 0.000 0.248 16 K C -0.404 176.324 176.600 0.212 0.000 0.955 16 K CA -1.043 55.321 56.287 0.127 0.000 0.816 16 K CB 2.800 35.359 32.500 0.099 0.000 1.250 16 K HN -0.133 nan 8.250 nan 0.000 0.434 17 I N 2.820 123.471 120.570 0.136 0.000 2.845 17 I HA -0.153 4.016 4.170 -0.001 0.000 0.296 17 I C -0.115 176.152 176.117 0.249 0.000 1.216 17 I CA 0.592 61.969 61.300 0.128 0.000 1.438 17 I CB -0.349 37.658 38.000 0.011 0.000 1.342 17 I HN 0.538 nan 8.210 nan 0.000 0.577 18 Y N 4.236 124.639 120.300 0.173 0.000 2.669 18 Y HA 0.673 5.223 4.550 -0.001 0.000 0.335 18 Y C -1.158 174.860 175.900 0.197 0.000 1.116 18 Y CA -1.625 56.573 58.100 0.163 0.000 1.081 18 Y CB 0.925 39.442 38.460 0.095 0.000 1.297 18 Y HN 0.253 nan 8.280 nan 0.000 0.484 19 K N 2.028 122.558 120.400 0.216 0.000 2.182 19 K HA 0.232 4.551 4.320 -0.001 0.000 0.262 19 K C -0.915 175.752 176.600 0.111 0.000 0.957 19 K CA -0.885 55.405 56.287 0.005 0.000 0.842 19 K CB 1.275 33.716 32.500 -0.098 0.000 1.099 19 K HN 0.834 nan 8.250 nan 0.000 0.438 20 D N 0.613 121.015 120.400 0.004 0.000 2.398 20 D HA -0.082 4.558 4.640 -0.001 0.000 0.264 20 D C 1.182 177.503 176.300 0.034 0.000 1.263 20 D CA -0.119 53.946 54.000 0.109 0.000 1.037 20 D CB -0.007 40.849 40.800 0.093 0.000 1.101 20 D HN 0.564 nan 8.370 nan 0.000 0.551 21 T N -2.865 111.720 114.554 0.052 0.000 2.929 21 T HA -0.143 4.206 4.350 -0.001 0.000 0.271 21 T C 1.007 175.658 174.700 -0.081 0.000 1.085 21 T CA 0.986 63.089 62.100 0.004 0.000 1.125 21 T CB -0.275 68.613 68.868 0.033 0.000 0.874 21 T HN 0.437 nan 8.240 nan 0.000 0.494 22 E N 0.839 120.935 120.200 -0.173 0.000 2.479 22 E HA 0.265 4.614 4.350 -0.001 0.000 0.193 22 E C 1.541 177.777 176.600 -0.607 0.000 1.049 22 E CA 0.478 56.653 56.400 -0.376 0.000 0.870 22 E CB 0.160 29.580 29.700 -0.467 0.000 0.944 22 E HN 0.738 nan 8.360 nan 0.000 0.492 23 G N 1.276 109.821 108.800 -0.426 0.000 2.141 23 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.242 23 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.242 23 G C -0.266 174.363 174.900 -0.452 0.000 0.982 23 G CA -0.039 44.830 45.100 -0.385 0.000 0.662 23 G HN 0.150 nan 8.290 nan 0.000 0.527 24 Y N -0.562 119.619 120.300 -0.198 0.000 2.376 24 Y HA 0.652 5.201 4.550 -0.001 0.000 0.325 24 Y C 0.699 176.434 175.900 -0.274 0.000 1.199 24 Y CA -1.962 55.985 58.100 -0.255 0.000 1.206 24 Y CB 0.486 38.867 38.460 -0.132 0.000 1.229 24 Y HN 0.140 nan 8.280 nan 0.000 0.480 25 Y N 1.129 121.486 120.300 0.095 0.000 2.465 25 Y HA 0.311 4.860 4.550 -0.001 0.000 0.331 25 Y C 0.603 176.421 175.900 -0.137 0.000 1.102 25 Y CA -0.015 58.059 58.100 -0.044 0.000 1.358 25 Y CB 0.234 38.685 38.460 -0.015 0.000 1.213 25 Y HN 0.524 nan 8.280 nan 0.000 0.525 26 T N 4.208 118.666 114.554 -0.159 0.000 2.812 26 T HA 0.725 5.074 4.350 -0.001 0.000 0.294 26 T C -1.316 173.130 174.700 -0.425 0.000 1.159 26 T CA -0.721 61.178 62.100 -0.335 0.000 1.008 26 T CB 2.123 70.623 68.868 -0.612 0.000 1.289 26 T HN 0.491 nan 8.240 nan 0.000 0.514 27 I N -0.630 119.861 120.570 -0.132 0.000 3.066 27 I HA 0.558 4.727 4.170 -0.001 0.000 0.307 27 I C 0.440 176.739 176.117 0.303 0.000 1.366 27 I CA 0.397 61.781 61.300 0.141 0.000 0.972 27 I CB 1.634 39.713 38.000 0.131 0.000 1.307 27 I HN 0.943 nan 8.210 nan 0.000 0.470 28 G N 4.554 113.546 108.800 0.320 0.000 2.531 28 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.274 28 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.274 28 G C -0.147 174.867 174.900 0.189 0.000 1.159 28 G CA 0.261 45.482 45.100 0.201 0.000 0.969 28 G HN 0.730 nan 8.290 nan 0.000 0.554 29 I N 2.825 123.450 120.570 0.092 0.000 2.234 29 I HA 0.471 4.640 4.170 -0.001 0.000 0.287 29 I C 1.446 177.669 176.117 0.177 0.000 1.131 29 I CA 1.036 62.302 61.300 -0.057 0.000 1.335 29 I CB 0.168 37.795 38.000 -0.621 0.000 1.511 29 I HN 1.838 nan 8.210 nan 0.000 0.588 30 G N 2.558 111.550 108.800 0.320 0.000 2.160 30 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.251 30 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.251 30 G C 0.215 175.277 174.900 0.270 0.000 1.008 30 G CA -0.036 45.288 45.100 0.372 0.000 0.724 30 G HN 0.710 nan 8.290 nan 0.000 0.514 31 H N -0.196 118.969 119.070 0.157 0.000 2.969 31 H HA 0.517 5.073 4.556 -0.001 0.000 0.269 31 H C 0.779 176.106 175.328 -0.001 0.000 1.223 31 H CA -0.742 55.349 56.048 0.072 0.000 1.400 31 H CB 0.231 30.053 29.762 0.100 0.000 1.500 31 H HN 0.414 nan 8.280 nan 0.000 0.486 32 L N 5.355 126.337 121.223 -0.400 0.000 2.513 32 L HA 0.033 4.372 4.340 -0.001 0.000 0.272 32 L C -0.154 176.542 176.870 -0.291 0.000 1.187 32 L CA 0.529 55.202 54.840 -0.279 0.000 0.895 32 L CB 0.297 42.218 42.059 -0.230 0.000 1.147 32 L HN 0.847 nan 8.230 nan 0.000 0.483 33 L N 3.191 124.357 121.223 -0.094 0.000 2.221 33 L HA 0.261 4.600 4.340 -0.001 0.000 0.202 33 L C 0.791 177.645 176.870 -0.027 0.000 1.074 33 L CA 0.773 55.608 54.840 -0.009 0.000 0.795 33 L CB 0.024 42.124 42.059 0.068 0.000 0.960 33 L HN 0.831 nan 8.230 nan 0.000 0.458 34 T N -1.898 112.644 114.554 -0.020 0.000 2.907 34 T HA 0.164 4.513 4.350 -0.001 0.000 0.344 34 T C -0.381 174.259 174.700 -0.099 0.000 1.675 34 T CA -0.664 61.408 62.100 -0.047 0.000 1.076 34 T CB 1.327 70.216 68.868 0.034 0.000 1.483 34 T HN -0.005 nan 8.240 nan 0.000 0.487 35 K N 1.115 121.372 120.400 -0.238 0.000 2.400 35 K HA 0.148 4.467 4.320 -0.001 0.000 0.194 35 K C 1.112 177.680 176.600 -0.054 0.000 1.033 35 K CA 0.065 56.103 56.287 -0.416 0.000 1.021 35 K CB 0.179 32.303 32.500 -0.627 0.000 0.808 35 K HN 0.508 nan 8.250 nan 0.000 0.505 36 S N 2.204 117.916 115.700 0.019 0.000 2.572 36 S HA 0.095 4.564 4.470 -0.001 0.000 0.279 36 S C -1.801 172.905 174.600 0.176 0.000 1.341 36 S CA -1.222 57.030 58.200 0.086 0.000 1.043 36 S CB 0.758 63.999 63.200 0.068 0.000 0.887 36 S HN -0.047 nan 8.310 nan 0.000 0.516 37 P HA 0.149 nan 4.420 nan 0.000 0.255 37 P C -0.024 177.452 177.300 0.293 0.000 1.248 37 P CA 0.012 63.217 63.100 0.175 0.000 0.807 37 P CB 0.000 31.758 31.700 0.096 0.000 1.150 38 S N 0.589 116.435 115.700 0.242 0.000 2.475 38 S HA 0.224 4.693 4.470 -0.001 0.000 0.281 38 S C 0.979 175.634 174.600 0.092 0.000 1.198 38 S CA -0.683 57.611 58.200 0.157 0.000 1.063 38 S CB 0.363 63.606 63.200 0.071 0.000 0.972 38 S HN -0.096 nan 8.310 nan 0.000 0.486 39 L N 5.926 127.120 121.223 -0.048 0.000 2.217 39 L HA 0.125 4.464 4.340 -0.001 0.000 0.211 39 L C 1.496 178.220 176.870 -0.244 0.000 1.107 39 L CA 1.803 56.402 54.840 -0.401 0.000 0.783 39 L CB -0.714 41.136 42.059 -0.349 0.000 0.919 39 L HN 0.763 nan 8.230 nan 0.000 0.442 40 N N -0.116 118.521 118.700 -0.106 0.000 2.188 40 N HA -0.085 4.654 4.740 -0.001 0.000 0.184 40 N C 1.914 177.387 175.510 -0.061 0.000 1.018 40 N CA 1.217 54.223 53.050 -0.072 0.000 0.858 40 N CB -0.336 38.131 38.487 -0.033 0.000 0.989 40 N HN 0.482 nan 8.380 nan 0.000 0.426 41 A N 1.018 123.814 122.820 -0.041 0.000 1.902 41 A HA -0.023 4.296 4.320 -0.001 0.000 0.217 41 A C 2.307 179.870 177.584 -0.034 0.000 1.181 41 A CA 1.747 53.773 52.037 -0.017 0.000 0.623 41 A CB -1.030 17.981 19.000 0.020 0.000 0.818 41 A HN 0.327 nan 8.150 nan 0.000 0.443 42 A N -0.302 122.465 122.820 -0.087 0.000 1.902 42 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 42 A C 2.108 179.636 177.584 -0.094 0.000 1.181 42 A CA 1.964 53.936 52.037 -0.108 0.000 0.623 42 A CB -0.418 18.365 19.000 -0.361 0.000 0.818 42 A HN 0.537 nan 8.150 nan 0.000 0.443 43 K N -0.445 119.883 120.400 -0.119 0.000 2.097 43 K HA -0.082 4.237 4.320 -0.001 0.000 0.205 43 K C 2.455 179.031 176.600 -0.040 0.000 1.050 43 K CA 1.230 57.470 56.287 -0.077 0.000 0.938 43 K CB -0.171 32.281 32.500 -0.080 0.000 0.718 43 K HN 0.468 nan 8.250 nan 0.000 0.442 44 S N 0.945 116.624 115.700 -0.035 0.000 2.348 44 S HA -0.168 4.301 4.470 -0.001 0.000 0.221 44 S C 1.827 176.423 174.600 -0.007 0.000 1.033 44 S CA 1.229 59.418 58.200 -0.018 0.000 1.010 44 S CB -0.122 63.069 63.200 -0.014 0.000 0.891 44 S HN 0.185 nan 8.310 nan 0.000 0.442 45 E N 0.892 121.090 120.200 -0.002 0.000 2.077 45 E HA -0.117 4.232 4.350 -0.001 0.000 0.193 45 E C 2.096 178.712 176.600 0.026 0.000 0.989 45 E CA 0.938 57.349 56.400 0.017 0.000 0.800 45 E CB -0.680 29.035 29.700 0.025 0.000 0.746 45 E HN 0.505 nan 8.360 nan 0.000 0.452 46 L N 1.871 123.103 121.223 0.016 0.000 2.046 46 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 46 L C 1.445 178.316 176.870 0.003 0.000 1.077 46 L CA 1.918 56.768 54.840 0.018 0.000 0.747 46 L CB -0.476 41.586 42.059 0.005 0.000 0.896 46 L HN -0.096 nan 8.230 nan 0.000 0.432 47 D N -0.403 119.995 120.400 -0.003 0.000 2.178 47 D HA -0.204 4.435 4.640 -0.001 0.000 0.202 47 D C 2.097 178.395 176.300 -0.003 0.000 0.974 47 D CA 1.311 55.308 54.000 -0.005 0.000 0.841 47 D CB -0.040 40.756 40.800 -0.007 0.000 0.953 47 D HN 0.461 nan 8.370 nan 0.000 0.478 48 K N 0.889 121.290 120.400 0.001 0.000 2.057 48 K HA -0.058 4.262 4.320 -0.001 0.000 0.206 48 K C 1.982 178.584 176.600 0.004 0.000 1.050 48 K CA 1.298 57.587 56.287 0.004 0.000 0.935 48 K CB -0.021 32.484 32.500 0.008 0.000 0.715 48 K HN 0.003 nan 8.250 nan 0.000 0.439 49 A N 1.089 123.913 122.820 0.006 0.000 1.930 49 A HA -0.068 4.251 4.320 -0.001 0.000 0.217 49 A C 1.999 179.563 177.584 -0.032 0.000 1.175 49 A CA 1.169 53.200 52.037 -0.011 0.000 0.627 49 A CB -0.332 18.653 19.000 -0.025 0.000 0.815 49 A HN 0.327 nan 8.150 nan 0.000 0.443 50 I N -1.727 118.827 120.570 -0.026 0.000 2.703 50 I HA 0.099 4.268 4.170 -0.001 0.000 0.259 50 I C 1.864 177.972 176.117 -0.014 0.000 1.151 50 I CA 1.500 62.785 61.300 -0.025 0.000 1.470 50 I CB -1.359 36.629 38.000 -0.019 0.000 1.112 50 I HN 0.525 nan 8.210 nan 0.000 0.437 51 G N 2.504 111.298 108.800 -0.010 0.000 2.131 51 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.223 51 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.223 51 G C 0.338 175.235 174.900 -0.005 0.000 0.990 51 G CA 0.318 45.414 45.100 -0.006 0.000 0.671 51 G HN 0.577 nan 8.290 nan 0.000 0.521 52 R N -2.023 118.474 120.500 -0.006 0.000 2.747 52 R HA 0.555 4.894 4.340 -0.001 0.000 0.272 52 R C -1.285 175.012 176.300 -0.005 0.000 1.032 52 R CA -1.091 55.006 56.100 -0.005 0.000 0.896 52 R CB 0.213 30.511 30.300 -0.004 0.000 1.253 52 R HN -0.017 nan 8.270 nan 0.000 0.461 53 N N 0.055 118.753 118.700 -0.005 0.000 2.439 53 N HA 0.194 4.934 4.740 -0.001 0.000 0.243 53 N C -0.138 175.369 175.510 -0.005 0.000 1.088 53 N CA -0.279 52.767 53.050 -0.006 0.000 0.940 53 N CB 0.734 39.218 38.487 -0.005 0.000 1.180 53 N HN 0.499 nan 8.380 nan 0.000 0.505 54 C N 1.164 120.461 119.300 -0.006 0.000 2.485 54 C HA 0.136 4.595 4.460 -0.001 0.000 0.277 54 C C 1.214 176.202 174.990 -0.004 0.000 1.376 54 C CA -0.165 58.851 59.018 -0.003 0.000 1.759 54 C CB -1.384 26.354 27.740 -0.002 0.000 1.970 54 C HN 0.961 nan 8.230 nan 0.000 0.509 55 N N -0.289 118.405 118.700 -0.009 0.000 2.758 55 N HA -0.127 4.612 4.740 -0.001 0.000 0.248 55 N C 0.663 176.166 175.510 -0.011 0.000 1.076 55 N CA 1.384 54.427 53.050 -0.011 0.000 0.696 55 N CB -1.324 37.159 38.487 -0.006 0.000 0.979 55 N HN 0.895 nan 8.380 nan 0.000 0.550 56 G N -2.518 106.274 108.800 -0.014 0.000 2.168 56 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.263 56 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.263 56 G C -0.032 174.877 174.900 0.015 0.000 0.977 56 G CA 0.574 45.668 45.100 -0.010 0.000 0.659 56 G HN 1.022 nan 8.290 nan 0.000 0.533 57 V N 1.484 121.407 119.914 0.016 0.000 2.709 57 V HA 0.791 4.910 4.120 -0.001 0.000 0.308 57 V C 0.445 176.552 176.094 0.022 0.000 1.062 57 V CA -0.395 61.920 62.300 0.025 0.000 0.901 57 V CB 1.921 33.756 31.823 0.020 0.000 1.003 57 V HN 0.709 nan 8.190 nan 0.000 0.425 58 I N 0.900 121.488 120.570 0.029 0.000 3.206 58 I HA 0.912 5.082 4.170 -0.001 0.000 0.313 58 I C 0.197 176.327 176.117 0.022 0.000 1.103 58 I CA -0.653 60.660 61.300 0.022 0.000 0.985 58 I CB 2.499 40.514 38.000 0.024 0.000 1.240 58 I HN 0.650 nan 8.210 nan 0.000 0.464 59 T N -1.573 112.991 114.554 0.017 0.000 2.897 59 T HA 0.320 4.669 4.350 -0.001 0.000 0.278 59 T C 0.765 175.477 174.700 0.020 0.000 0.981 59 T CA -0.481 61.628 62.100 0.015 0.000 0.973 59 T CB 1.731 70.605 68.868 0.010 0.000 1.092 59 T HN 0.908 nan 8.240 nan 0.000 0.543 60 K N 0.160 120.570 120.400 0.016 0.000 2.057 60 K HA -0.172 4.147 4.320 -0.001 0.000 0.207 60 K C 1.508 178.123 176.600 0.025 0.000 1.049 60 K CA 1.923 58.221 56.287 0.019 0.000 0.931 60 K CB -0.481 32.026 32.500 0.011 0.000 0.714 60 K HN 0.670 nan 8.250 nan 0.000 0.440 61 D N 0.527 120.938 120.400 0.018 0.000 2.117 61 D HA -0.135 4.504 4.640 -0.001 0.000 0.197 61 D C 1.652 177.967 176.300 0.026 0.000 0.987 61 D CA 1.382 55.393 54.000 0.018 0.000 0.829 61 D CB 0.148 40.953 40.800 0.008 0.000 0.961 61 D HN 0.331 nan 8.370 nan 0.000 0.460 62 E N -0.016 120.196 120.200 0.020 0.000 2.110 62 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 62 E C 2.075 178.692 176.600 0.028 0.000 0.988 62 E CA 0.926 57.336 56.400 0.015 0.000 0.804 62 E CB -0.078 29.626 29.700 0.007 0.000 0.745 62 E HN 0.260 nan 8.360 nan 0.000 0.458 63 A N 1.255 124.101 122.820 0.043 0.000 1.902 63 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 63 A C 1.908 179.568 177.584 0.126 0.000 1.181 63 A CA 1.486 53.564 52.037 0.068 0.000 0.623 63 A CB -0.376 18.659 19.000 0.058 0.000 0.818 63 A HN 0.146 nan 8.150 nan 0.000 0.443 64 E N -0.556 119.718 120.200 0.124 0.000 2.150 64 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 64 E C 2.052 178.766 176.600 0.190 0.000 0.985 64 E CA 1.194 57.714 56.400 0.200 0.000 0.814 64 E CB -0.071 29.699 29.700 0.116 0.000 0.752 64 E HN 0.644 nan 8.360 nan 0.000 0.466 65 K N 0.897 121.360 120.400 0.107 0.000 2.026 65 K HA -0.140 4.179 4.320 -0.001 0.000 0.208 65 K C 2.089 178.752 176.600 0.104 0.000 1.048 65 K CA 0.938 57.270 56.287 0.075 0.000 0.929 65 K CB -0.043 32.474 32.500 0.030 0.000 0.713 65 K HN 0.097 nan 8.250 nan 0.000 0.439 66 L N 0.277 121.553 121.223 0.088 0.000 2.042 66 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 66 L C 2.487 179.530 176.870 0.287 0.000 1.076 66 L CA 1.051 55.924 54.840 0.056 0.000 0.749 66 L CB -0.478 41.525 42.059 -0.094 0.000 0.893 66 L HN 0.243 nan 8.230 nan 0.000 0.432 67 F N 1.308 121.363 119.950 0.175 0.000 2.134 67 F HA -0.190 4.337 4.527 -0.001 0.000 0.299 67 F C 2.442 178.451 175.800 0.349 0.000 1.097 67 F CA 1.336 59.516 58.000 0.300 0.000 1.264 67 F CB -0.546 38.612 39.000 0.264 0.000 1.001 67 F HN 0.111 nan 8.300 nan 0.000 0.479 68 N N 0.555 119.412 118.700 0.261 0.000 2.104 68 N HA -0.203 4.536 4.740 -0.001 0.000 0.190 68 N C 1.871 177.473 175.510 0.155 0.000 1.024 68 N CA 1.628 54.776 53.050 0.163 0.000 0.853 68 N CB -0.534 37.983 38.487 0.049 0.000 1.008 68 N HN 0.505 nan 8.380 nan 0.000 0.424 69 Q N 0.371 120.259 119.800 0.147 0.000 2.084 69 Q HA -0.125 4.214 4.340 -0.001 0.000 0.202 69 Q C 1.197 177.283 176.000 0.144 0.000 0.978 69 Q CA 1.216 57.091 55.803 0.120 0.000 0.844 69 Q CB -0.024 28.774 28.738 0.100 0.000 0.898 69 Q HN 0.331 nan 8.270 nan 0.000 0.426 70 D N -0.209 120.329 120.400 0.231 0.000 2.144 70 D HA -0.115 4.524 4.640 -0.001 0.000 0.199 70 D C 1.948 178.395 176.300 0.246 0.000 0.984 70 D CA 0.840 54.987 54.000 0.244 0.000 0.834 70 D CB -0.105 40.927 40.800 0.387 0.000 0.955 70 D HN 0.048 nan 8.370 nan 0.000 0.465 71 V N 0.987 121.029 119.914 0.213 0.000 2.307 71 V HA -0.220 3.900 4.120 -0.001 0.000 0.245 71 V C 2.137 178.241 176.094 0.016 0.000 1.045 71 V CA 1.711 64.028 62.300 0.029 0.000 1.024 71 V CB -0.421 31.141 31.823 -0.436 0.000 0.651 71 V HN 0.068 nan 8.190 nan 0.000 0.449 72 D N 0.340 120.767 120.400 0.045 0.000 2.116 72 D HA -0.192 4.448 4.640 -0.001 0.000 0.193 72 D C 2.137 178.447 176.300 0.017 0.000 0.998 72 D CA 1.817 55.839 54.000 0.036 0.000 0.836 72 D CB -0.210 40.624 40.800 0.056 0.000 0.951 72 D HN 0.374 nan 8.370 nan 0.000 0.449 73 A N 0.335 123.173 122.820 0.030 0.000 1.933 73 A HA 0.011 4.330 4.320 -0.001 0.000 0.218 73 A C 2.346 179.922 177.584 -0.013 0.000 1.175 73 A CA 2.323 54.364 52.037 0.007 0.000 0.628 73 A CB -0.956 18.051 19.000 0.012 0.000 0.814 73 A HN 0.311 nan 8.150 nan 0.000 0.444 74 A N -0.440 122.385 122.820 0.009 0.000 1.877 74 A HA -0.035 4.284 4.320 -0.001 0.000 0.216 74 A C 2.240 179.794 177.584 -0.050 0.000 1.186 74 A CA 1.908 53.947 52.037 0.002 0.000 0.620 74 A CB -1.038 18.020 19.000 0.097 0.000 0.822 74 A HN 0.419 nan 8.150 nan 0.000 0.443 75 V N -0.010 119.865 119.914 -0.065 0.000 2.295 75 V HA -0.294 3.826 4.120 -0.001 0.000 0.246 75 V C 2.629 178.621 176.094 -0.170 0.000 1.049 75 V CA 2.333 64.545 62.300 -0.147 0.000 1.024 75 V CB -0.890 30.874 31.823 -0.098 0.000 0.648 75 V HN 0.524 nan 8.190 nan 0.000 0.447 76 R N 0.163 120.606 120.500 -0.094 0.000 2.105 76 R HA -0.122 4.217 4.340 -0.001 0.000 0.239 76 R C 2.477 178.727 176.300 -0.083 0.000 1.135 76 R CA 1.500 57.554 56.100 -0.077 0.000 0.967 76 R CB -0.840 29.436 30.300 -0.040 0.000 0.861 76 R HN 0.611 nan 8.270 nan 0.000 0.442 77 G N 1.076 109.830 108.800 -0.077 0.000 2.421 77 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.216 77 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.216 77 G C 1.444 176.289 174.900 -0.092 0.000 1.171 77 G CA 0.563 45.621 45.100 -0.070 0.000 0.775 77 G HN 0.158 nan 8.290 nan 0.000 0.543 78 I N 0.576 121.063 120.570 -0.137 0.000 2.151 78 I HA -0.199 3.970 4.170 -0.001 0.000 0.243 78 I C 2.653 178.665 176.117 -0.174 0.000 1.080 78 I CA 0.979 62.172 61.300 -0.178 0.000 1.339 78 I CB -0.189 37.602 38.000 -0.350 0.000 1.039 78 I HN 0.132 nan 8.210 nan 0.000 0.409 79 L N -0.147 120.951 121.223 -0.207 0.000 2.265 79 L HA -0.155 4.185 4.340 -0.001 0.000 0.215 79 L C 2.285 179.112 176.870 -0.071 0.000 1.117 79 L CA 1.120 55.877 54.840 -0.139 0.000 0.782 79 L CB -0.521 41.465 42.059 -0.122 0.000 0.914 79 L HN 0.178 nan 8.230 nan 0.000 0.441 80 R N -0.604 119.857 120.500 -0.065 0.000 2.300 80 R HA 0.062 4.402 4.340 -0.001 0.000 0.199 80 R C 0.618 176.900 176.300 -0.030 0.000 0.920 80 R CA -0.163 55.914 56.100 -0.038 0.000 1.046 80 R CB -0.020 30.259 30.300 -0.034 0.000 0.984 80 R HN 0.173 nan 8.270 nan 0.000 0.493 81 N N 0.751 119.430 118.700 -0.036 0.000 2.419 81 N HA 0.099 4.838 4.740 -0.001 0.000 0.264 81 N C 0.544 176.049 175.510 -0.009 0.000 1.031 81 N CA 0.033 53.070 53.050 -0.022 0.000 0.951 81 N CB 1.646 40.118 38.487 -0.025 0.000 1.101 81 N HN 0.046 nan 8.380 nan 0.000 0.488 82 A N 4.748 127.566 122.820 -0.003 0.000 1.978 82 A HA -0.148 4.171 4.320 -0.001 0.000 0.220 82 A C 1.976 179.566 177.584 0.011 0.000 1.170 82 A CA 1.429 53.468 52.037 0.004 0.000 0.636 82 A CB -0.138 18.864 19.000 0.003 0.000 0.810 82 A HN 0.780 nan 8.150 nan 0.000 0.448 83 K N -1.004 119.402 120.400 0.010 0.000 2.262 83 K HA 0.226 4.545 4.320 -0.001 0.000 0.200 83 K C 1.689 178.304 176.600 0.026 0.000 1.049 83 K CA 0.439 56.736 56.287 0.017 0.000 0.979 83 K CB -0.075 32.435 32.500 0.016 0.000 0.773 83 K HN 0.479 nan 8.250 nan 0.000 0.474 84 L N 0.451 121.688 121.223 0.022 0.000 2.168 84 L HA -0.046 4.293 4.340 -0.001 0.000 0.203 84 L C 2.439 179.350 176.870 0.069 0.000 1.078 84 L CA 0.743 55.605 54.840 0.037 0.000 0.780 84 L CB -0.329 41.735 42.059 0.008 0.000 0.939 84 L HN 0.093 nan 8.230 nan 0.000 0.451 85 K N 0.782 121.207 120.400 0.041 0.000 2.059 85 K HA -0.194 4.125 4.320 -0.001 0.000 0.212 85 K C -0.586 176.092 176.600 0.130 0.000 1.050 85 K CA 1.909 58.238 56.287 0.070 0.000 0.927 85 K CB -0.791 31.726 32.500 0.027 0.000 0.714 85 K HN 0.178 nan 8.250 nan 0.000 0.447 86 P HA -0.100 nan 4.420 nan 0.000 0.218 86 P C 1.478 178.833 177.300 0.091 0.000 1.149 86 P CA 0.966 64.113 63.100 0.078 0.000 0.817 86 P CB -0.013 31.715 31.700 0.046 0.000 0.785 87 V N -0.874 119.101 119.914 0.101 0.000 2.307 87 V HA -0.251 3.868 4.120 -0.001 0.000 0.245 87 V C 2.550 178.729 176.094 0.141 0.000 1.045 87 V CA 1.695 64.056 62.300 0.101 0.000 1.024 87 V CB -1.589 30.285 31.823 0.087 0.000 0.651 87 V HN -0.013 nan 8.190 nan 0.000 0.449 88 Y N 1.528 121.857 120.300 0.049 0.000 2.128 88 Y HA -0.259 4.290 4.550 -0.003 0.000 0.284 88 Y C 2.367 178.298 175.900 0.052 0.000 1.154 88 Y CA 2.109 60.243 58.100 0.056 0.000 1.149 88 Y CB -0.310 38.174 38.460 0.040 0.000 0.976 88 Y HN 0.285 nan 8.280 nan 0.000 0.505 89 D N -0.715 119.798 120.400 0.188 0.000 2.218 89 D HA -0.145 4.494 4.640 -0.001 0.000 0.204 89 D C 2.286 178.592 176.300 0.010 0.000 0.976 89 D CA 1.492 55.542 54.000 0.083 0.000 0.853 89 D CB -0.344 40.526 40.800 0.117 0.000 0.939 89 D HN 0.509 nan 8.370 nan 0.000 0.481 90 S N -0.676 115.040 115.700 0.028 0.000 2.527 90 S HA 0.042 4.511 4.470 -0.001 0.000 0.222 90 S C 1.036 175.658 174.600 0.036 0.000 0.985 90 S CA -0.140 58.079 58.200 0.030 0.000 0.921 90 S CB -0.071 63.155 63.200 0.044 0.000 0.772 90 S HN 0.082 nan 8.310 nan 0.000 0.529 91 L N 2.788 124.004 121.223 -0.012 0.000 2.439 91 L HA 0.386 4.725 4.340 -0.001 0.000 0.259 91 L C 0.658 177.485 176.870 -0.072 0.000 1.129 91 L CA -0.951 53.888 54.840 -0.001 0.000 0.803 91 L CB 0.434 42.477 42.059 -0.027 0.000 1.161 91 L HN 0.342 nan 8.230 nan 0.000 0.462 92 D N 0.728 121.094 120.400 -0.057 0.000 2.411 92 D HA 0.122 4.762 4.640 -0.001 0.000 0.251 92 D C 0.761 176.971 176.300 -0.151 0.000 1.201 92 D CA -0.109 53.834 54.000 -0.095 0.000 0.996 92 D CB 1.291 42.029 40.800 -0.102 0.000 1.101 92 D HN 0.554 nan 8.370 nan 0.000 0.504 93 A N 0.499 123.244 122.820 -0.125 0.000 1.883 93 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 93 A C 2.429 179.930 177.584 -0.139 0.000 1.186 93 A CA 2.026 54.000 52.037 -0.106 0.000 0.624 93 A CB -1.064 17.917 19.000 -0.031 0.000 0.822 93 A HN 0.440 nan 8.150 nan 0.000 0.444 94 V N -0.027 119.745 119.914 -0.236 0.000 2.261 94 V HA -0.288 3.831 4.120 -0.001 0.000 0.246 94 V C 2.628 178.437 176.094 -0.474 0.000 1.047 94 V CA 2.325 64.333 62.300 -0.486 0.000 1.015 94 V CB -0.905 30.484 31.823 -0.724 0.000 0.642 94 V HN 0.525 nan 8.190 nan 0.000 0.446 95 R N -0.314 119.972 120.500 -0.357 0.000 2.096 95 R HA -0.122 4.217 4.340 -0.001 0.000 0.235 95 R C 2.538 178.749 176.300 -0.150 0.000 1.127 95 R CA 1.354 57.305 56.100 -0.248 0.000 0.968 95 R CB -0.366 29.858 30.300 -0.127 0.000 0.861 95 R HN 0.481 nan 8.270 nan 0.000 0.440 96 R N -0.113 120.288 120.500 -0.166 0.000 2.105 96 R HA -0.145 4.194 4.340 -0.001 0.000 0.239 96 R C 2.358 178.649 176.300 -0.015 0.000 1.135 96 R CA 1.531 57.544 56.100 -0.147 0.000 0.967 96 R CB -0.440 29.638 30.300 -0.371 0.000 0.861 96 R HN 0.285 nan 8.270 nan 0.000 0.442 97 C N -0.141 119.108 119.300 -0.085 0.000 2.422 97 C HA -0.047 4.412 4.460 -0.001 0.000 0.279 97 C C 2.881 177.789 174.990 -0.138 0.000 1.305 97 C CA 0.664 59.656 59.018 -0.044 0.000 1.757 97 C CB -0.903 26.872 27.740 0.057 0.000 1.962 97 C HN 0.587 nan 8.230 nan 0.000 0.499 98 A N -0.060 122.555 122.820 -0.342 0.000 1.933 98 A HA -0.118 4.202 4.320 -0.001 0.000 0.218 98 A C 2.007 179.375 177.584 -0.362 0.000 1.175 98 A CA 1.404 53.085 52.037 -0.593 0.000 0.628 98 A CB -0.509 17.604 19.000 -1.479 0.000 0.814 98 A HN 0.485 nan 8.150 nan 0.000 0.444 99 L N -0.108 121.082 121.223 -0.054 0.000 2.109 99 L HA 0.000 4.339 4.340 -0.001 0.000 0.207 99 L C 2.152 179.093 176.870 0.119 0.000 1.086 99 L CA 1.426 56.401 54.840 0.225 0.000 0.760 99 L CB -0.412 41.854 42.059 0.345 0.000 0.910 99 L HN 0.432 nan 8.230 nan 0.000 0.437 100 I N -0.495 120.137 120.570 0.102 0.000 2.226 100 I HA -0.283 3.886 4.170 -0.001 0.000 0.245 100 I C 2.350 178.514 176.117 0.078 0.000 1.100 100 I CA 1.220 62.566 61.300 0.078 0.000 1.374 100 I CB -0.601 37.432 38.000 0.055 0.000 1.057 100 I HN 0.407 nan 8.210 nan 0.000 0.413 101 N N 1.499 120.219 118.700 0.032 0.000 2.069 101 N HA -0.203 4.536 4.740 -0.001 0.000 0.191 101 N C 1.965 177.551 175.510 0.126 0.000 1.031 101 N CA 1.837 54.925 53.050 0.064 0.000 0.852 101 N CB -0.110 38.395 38.487 0.030 0.000 1.018 101 N HN 0.282 nan 8.380 nan 0.000 0.423 102 M N -0.043 119.578 119.600 0.034 0.000 2.117 102 M HA -0.125 4.355 4.480 -0.001 0.000 0.262 102 M C 2.194 178.456 176.300 -0.064 0.000 1.065 102 M CA 0.996 56.238 55.300 -0.098 0.000 1.114 102 M CB -0.069 32.340 32.600 -0.319 0.000 1.361 102 M HN -0.046 nan 8.290 nan 0.000 0.408 103 V N -0.240 119.672 119.914 -0.003 0.000 2.343 103 V HA -0.270 3.849 4.120 -0.001 0.000 0.247 103 V C 2.081 178.206 176.094 0.051 0.000 1.051 103 V CA 1.793 64.093 62.300 0.000 0.000 1.036 103 V CB -0.763 31.061 31.823 0.001 0.000 0.654 103 V HN 0.375 nan 8.190 nan 0.000 0.451 104 F N 0.600 120.542 119.950 -0.014 0.000 2.126 104 F HA -0.244 4.281 4.527 -0.002 0.000 0.299 104 F C 2.571 178.394 175.800 0.039 0.000 1.096 104 F CA 2.402 60.416 58.000 0.024 0.000 1.255 104 F CB -0.171 38.861 39.000 0.054 0.000 0.997 104 F HN 0.135 nan 8.300 nan 0.000 0.479 105 Q N 0.077 120.046 119.800 0.282 0.000 2.020 105 Q HA -0.186 4.154 4.340 -0.001 0.000 0.198 105 Q C 2.006 178.056 176.000 0.083 0.000 0.974 105 Q CA 2.045 57.980 55.803 0.220 0.000 0.829 105 Q CB -0.121 28.780 28.738 0.272 0.000 0.894 105 Q HN 0.608 nan 8.270 nan 0.000 0.433 106 M N -2.196 117.413 119.600 0.015 0.000 2.313 106 M HA 0.405 4.884 4.480 -0.001 0.000 0.273 106 M C 0.338 176.620 176.300 -0.031 0.000 1.049 106 M CA 0.502 55.797 55.300 -0.009 0.000 1.004 106 M CB 1.322 33.893 32.600 -0.048 0.000 1.461 106 M HN 0.129 nan 8.290 nan 0.000 0.514 107 G N 2.730 111.499 108.800 -0.052 0.000 2.722 107 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.686 107 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.686 107 G C 0.058 174.931 174.900 -0.046 0.000 1.282 107 G CA 0.078 45.145 45.100 -0.055 0.000 0.817 107 G HN 0.750 nan 8.290 nan 0.000 0.605 108 E N 0.062 120.236 120.200 -0.043 0.000 2.204 108 E HA -0.142 4.207 4.350 -0.001 0.000 0.195 108 E C 2.069 178.660 176.600 -0.016 0.000 0.990 108 E CA 1.935 58.315 56.400 -0.034 0.000 0.821 108 E CB -0.266 29.412 29.700 -0.037 0.000 0.750 108 E HN 0.543 nan 8.360 nan 0.000 0.477 109 T N 0.531 115.079 114.554 -0.011 0.000 2.737 109 T HA -0.073 4.276 4.350 -0.001 0.000 0.265 109 T C 1.823 176.542 174.700 0.032 0.000 1.038 109 T CA 1.440 63.545 62.100 0.007 0.000 1.144 109 T CB -0.659 68.210 68.868 0.002 0.000 0.866 109 T HN 0.483 nan 8.240 nan 0.000 0.434 110 G N 1.038 109.858 108.800 0.032 0.000 2.440 110 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.218 110 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.218 110 G C 1.694 176.664 174.900 0.117 0.000 1.154 110 G CA 1.004 46.152 45.100 0.080 0.000 0.767 110 G HN 0.444 nan 8.290 nan 0.000 0.552 111 V N 1.491 121.398 119.914 -0.011 0.000 2.358 111 V HA -0.056 4.063 4.120 -0.001 0.000 0.246 111 V C 3.275 179.402 176.094 0.054 0.000 1.047 111 V CA 1.742 63.985 62.300 -0.095 0.000 1.035 111 V CB -0.817 30.905 31.823 -0.168 0.000 0.658 111 V HN 0.454 nan 8.190 nan 0.000 0.452 112 A N 0.691 123.541 122.820 0.050 0.000 2.131 112 A HA -0.068 4.251 4.320 -0.001 0.000 0.220 112 A C 2.233 179.876 177.584 0.099 0.000 1.158 112 A CA 1.586 53.659 52.037 0.059 0.000 0.665 112 A CB -0.879 18.139 19.000 0.029 0.000 0.795 112 A HN 0.562 nan 8.150 nan 0.000 0.460 113 G N -2.058 106.835 108.800 0.154 0.000 2.744 113 G HA2 0.112 4.071 3.960 -0.001 0.000 0.211 113 G HA3 0.112 4.071 3.960 -0.001 0.000 0.211 113 G C 0.334 175.302 174.900 0.113 0.000 1.143 113 G CA -0.017 45.152 45.100 0.115 0.000 0.788 113 G HN 0.372 nan 8.290 nan 0.000 0.534 114 F N 2.088 122.017 119.950 -0.035 0.000 2.733 114 F HA 0.255 4.780 4.527 -0.003 0.000 0.344 114 F C 1.966 177.745 175.800 -0.036 0.000 1.179 114 F CA -0.457 57.523 58.000 -0.033 0.000 1.316 114 F CB -0.290 38.675 39.000 -0.059 0.000 1.577 114 F HN -0.080 nan 8.300 nan 0.000 0.591 115 T N -0.190 114.408 114.554 0.074 0.000 2.624 115 T HA -0.266 4.083 4.350 -0.001 0.000 0.268 115 T C 2.068 176.781 174.700 0.023 0.000 1.041 115 T CA 1.944 64.067 62.100 0.038 0.000 1.159 115 T CB -0.078 68.794 68.868 0.006 0.000 0.863 115 T HN 0.377 nan 8.240 nan 0.000 0.434 116 N N 0.929 119.633 118.700 0.007 0.000 2.084 116 N HA -0.038 4.702 4.740 -0.001 0.000 0.190 116 N C 2.219 177.732 175.510 0.005 0.000 1.030 116 N CA 1.150 54.198 53.050 -0.004 0.000 0.849 116 N CB -0.571 37.904 38.487 -0.020 0.000 1.012 116 N HN 0.278 nan 8.380 nan 0.000 0.423 117 S N 1.319 117.046 115.700 0.045 0.000 2.368 117 S HA 0.070 4.540 4.470 -0.001 0.000 0.224 117 S C 2.180 176.764 174.600 -0.025 0.000 1.029 117 S CA 0.445 58.664 58.200 0.031 0.000 0.988 117 S CB -0.205 63.068 63.200 0.122 0.000 0.838 117 S HN 0.222 nan 8.310 nan 0.000 0.462 118 L N 1.095 122.320 121.223 0.003 0.000 2.079 118 L HA -0.129 4.210 4.340 -0.001 0.000 0.210 118 L C 2.761 179.612 176.870 -0.032 0.000 1.081 118 L CA 1.297 56.122 54.840 -0.026 0.000 0.752 118 L CB -0.422 41.645 42.059 0.014 0.000 0.896 118 L HN 0.274 nan 8.230 nan 0.000 0.433 119 R N 0.157 120.642 120.500 -0.025 0.000 2.081 119 R HA -0.172 4.167 4.340 -0.001 0.000 0.235 119 R C 2.315 178.573 176.300 -0.069 0.000 1.131 119 R CA 1.533 57.611 56.100 -0.038 0.000 0.960 119 R CB -0.151 30.130 30.300 -0.031 0.000 0.856 119 R HN 0.274 nan 8.270 nan 0.000 0.436 120 M N 0.401 119.955 119.600 -0.077 0.000 2.175 120 M HA -0.151 4.328 4.480 -0.001 0.000 0.264 120 M C 2.199 178.399 176.300 -0.166 0.000 1.063 120 M CA 1.409 56.639 55.300 -0.115 0.000 1.119 120 M CB -0.056 32.494 32.600 -0.083 0.000 1.377 120 M HN 0.210 nan 8.290 nan 0.000 0.415 121 L N -0.533 120.624 121.223 -0.111 0.000 2.046 121 L HA -0.253 4.086 4.340 -0.001 0.000 0.208 121 L C 2.570 179.379 176.870 -0.103 0.000 1.077 121 L CA 1.425 56.229 54.840 -0.061 0.000 0.747 121 L CB -0.588 41.442 42.059 -0.049 0.000 0.896 121 L HN 0.407 nan 8.230 nan 0.000 0.432 122 Q N -0.128 119.627 119.800 -0.076 0.000 2.124 122 Q HA -0.265 4.074 4.340 -0.001 0.000 0.202 122 Q C 1.988 177.912 176.000 -0.127 0.000 0.977 122 Q CA 1.559 57.326 55.803 -0.060 0.000 0.850 122 Q CB 0.092 28.808 28.738 -0.036 0.000 0.901 122 Q HN 0.507 nan 8.270 nan 0.000 0.429 123 Q N -0.315 119.377 119.800 -0.181 0.000 2.444 123 Q HA 0.000 4.340 4.340 -0.001 0.000 0.206 123 Q C -0.410 175.364 176.000 -0.376 0.000 0.948 123 Q CA 0.272 55.945 55.803 -0.216 0.000 0.946 123 Q CB 0.448 29.074 28.738 -0.185 0.000 1.027 123 Q HN 0.183 nan 8.270 nan 0.000 0.513 124 K N 0.195 120.207 120.400 -0.646 0.000 3.230 124 K HA -0.175 4.145 4.320 -0.001 0.000 0.285 124 K C -0.877 174.900 176.600 -1.372 0.000 1.196 124 K CA 0.550 56.036 56.287 -1.336 0.000 0.838 124 K CB -1.219 30.850 32.500 -0.719 0.000 1.262 124 K HN 0.292 nan 8.250 nan 0.000 0.492 125 R N 0.260 120.258 120.500 -0.836 0.000 3.070 125 R HA 0.108 4.447 4.340 -0.001 0.000 0.252 125 R C 0.624 176.761 176.300 -0.270 0.000 1.370 125 R CA -0.309 55.511 56.100 -0.466 0.000 1.482 125 R CB -0.265 29.886 30.300 -0.248 0.000 1.220 125 R HN 0.253 nan 8.270 nan 0.000 0.622 126 W N 1.080 122.377 121.300 -0.007 0.000 2.333 126 W HA -0.174 4.486 4.660 -0.000 0.000 0.316 126 W C 1.238 177.764 176.519 0.012 0.000 1.215 126 W CA 0.577 57.926 57.345 0.007 0.000 1.278 126 W CB -0.157 29.317 29.460 0.022 0.000 1.154 126 W HN 0.309 nan 8.180 nan 0.000 0.486 127 D N 0.216 120.743 120.400 0.212 0.000 2.144 127 D HA -0.154 4.485 4.640 -0.001 0.000 0.199 127 D C 1.801 178.146 176.300 0.076 0.000 0.984 127 D CA 1.487 55.564 54.000 0.128 0.000 0.834 127 D CB -0.502 40.352 40.800 0.090 0.000 0.955 127 D HN 0.304 nan 8.370 nan 0.000 0.465 128 E N 0.329 120.553 120.200 0.039 0.000 2.072 128 E HA -0.099 4.250 4.350 -0.001 0.000 0.191 128 E C 2.099 178.710 176.600 0.020 0.000 0.985 128 E CA 0.955 57.361 56.400 0.010 0.000 0.801 128 E CB -0.058 29.627 29.700 -0.026 0.000 0.750 128 E HN 0.208 nan 8.360 nan 0.000 0.452 129 A N 1.390 124.227 122.820 0.029 0.000 1.933 129 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 129 A C 2.357 179.982 177.584 0.068 0.000 1.175 129 A CA 1.676 53.729 52.037 0.027 0.000 0.628 129 A CB -0.565 18.442 19.000 0.011 0.000 0.814 129 A HN 0.296 nan 8.150 nan 0.000 0.444 130 A N -0.775 122.108 122.820 0.105 0.000 1.930 130 A HA 0.064 4.384 4.320 -0.001 0.000 0.217 130 A C 2.211 179.834 177.584 0.065 0.000 1.175 130 A CA 1.652 53.765 52.037 0.128 0.000 0.627 130 A CB -0.731 18.355 19.000 0.144 0.000 0.815 130 A HN 0.348 nan 8.150 nan 0.000 0.443 131 V N 1.010 120.946 119.914 0.036 0.000 2.379 131 V HA -0.217 3.903 4.120 -0.001 0.000 0.245 131 V C 2.497 178.583 176.094 -0.012 0.000 1.044 131 V CA 1.979 64.273 62.300 -0.009 0.000 1.036 131 V CB -0.849 30.970 31.823 -0.006 0.000 0.664 131 V HN 0.746 nan 8.190 nan 0.000 0.453 132 N N 0.790 119.500 118.700 0.018 0.000 2.120 132 N HA -0.165 4.574 4.740 -0.001 0.000 0.188 132 N C 1.801 177.358 175.510 0.079 0.000 1.024 132 N CA 1.700 54.764 53.050 0.024 0.000 0.852 132 N CB -0.001 38.501 38.487 0.024 0.000 1.003 132 N HN 0.441 nan 8.380 nan 0.000 0.424 133 A N 0.515 123.436 122.820 0.168 0.000 2.067 133 A HA 0.139 4.458 4.320 -0.001 0.000 0.219 133 A C 2.203 179.997 177.584 0.349 0.000 1.158 133 A CA 1.334 53.607 52.037 0.395 0.000 0.661 133 A CB -0.506 18.792 19.000 0.496 0.000 0.801 133 A HN 0.457 nan 8.150 nan 0.000 0.452 134 A N -0.191 122.641 122.820 0.021 0.000 2.119 134 A HA 0.022 4.341 4.320 -0.001 0.000 0.217 134 A C 1.252 178.692 177.584 -0.241 0.000 1.153 134 A CA 0.500 52.292 52.037 -0.409 0.000 0.692 134 A CB -0.210 18.278 19.000 -0.854 0.000 0.799 134 A HN 0.418 nan 8.150 nan 0.000 0.458 135 K N 2.000 122.363 120.400 -0.062 0.000 2.278 135 K HA 0.220 4.539 4.320 -0.001 0.000 0.237 135 K C -0.622 176.000 176.600 0.036 0.000 1.229 135 K CA 0.270 56.546 56.287 -0.019 0.000 1.155 135 K CB -0.307 32.173 32.500 -0.034 0.000 1.590 135 K HN 0.521 nan 8.250 nan 0.000 0.290 136 S N -1.002 114.785 115.700 0.145 0.000 2.565 136 S HA 0.275 4.744 4.470 -0.001 0.000 0.269 136 S C 0.555 175.316 174.600 0.269 0.000 1.153 136 S CA -1.171 57.142 58.200 0.189 0.000 0.835 136 S CB 2.081 65.516 63.200 0.393 0.000 1.122 136 S HN 0.507 nan 8.310 nan 0.000 0.462 137 R N -0.081 120.557 120.500 0.230 0.000 2.073 137 R HA -0.123 4.216 4.340 -0.001 0.000 0.234 137 R C 1.916 178.407 176.300 0.319 0.000 1.134 137 R CA 2.074 58.307 56.100 0.222 0.000 0.952 137 R CB -0.561 29.848 30.300 0.181 0.000 0.850 137 R HN 0.775 nan 8.270 nan 0.000 0.433 138 W N 0.804 122.242 121.300 0.230 0.000 2.290 138 W HA -0.341 4.319 4.660 0.000 0.000 0.323 138 W C 1.915 178.573 176.519 0.231 0.000 1.260 138 W CA 2.113 59.607 57.345 0.249 0.000 1.266 138 W CB -1.098 28.589 29.460 0.379 0.000 1.149 138 W HN 0.258 nan 8.180 nan 0.000 0.482 139 Y N 1.439 121.787 120.300 0.080 0.000 2.200 139 Y HA -0.201 4.349 4.550 -0.001 0.000 0.290 139 Y C 2.185 178.010 175.900 -0.126 0.000 1.137 139 Y CA 2.682 60.627 58.100 -0.258 0.000 1.163 139 Y CB -0.936 37.462 38.460 -0.105 0.000 0.988 139 Y HN 0.015 nan 8.280 nan 0.000 0.518 140 N N -0.495 118.281 118.700 0.126 0.000 2.309 140 N HA -0.162 4.577 4.740 -0.001 0.000 0.182 140 N C 1.604 177.076 175.510 -0.063 0.000 1.018 140 N CA 1.243 54.302 53.050 0.015 0.000 0.876 140 N CB -0.049 38.495 38.487 0.096 0.000 0.972 140 N HN 0.367 nan 8.380 nan 0.000 0.434 141 Q N -0.527 119.260 119.800 -0.022 0.000 2.123 141 Q HA 0.063 4.402 4.340 -0.001 0.000 0.196 141 Q C 0.485 176.439 176.000 -0.078 0.000 0.958 141 Q CA 1.077 56.868 55.803 -0.021 0.000 0.841 141 Q CB -0.069 28.700 28.738 0.053 0.000 0.915 141 Q HN 0.428 nan 8.270 nan 0.000 0.455 142 T N -1.656 112.811 114.554 -0.146 0.000 3.401 142 T HA 0.303 4.652 4.350 -0.001 0.000 0.341 142 T C -2.306 172.178 174.700 -0.361 0.000 1.674 142 T CA -1.555 60.440 62.100 -0.174 0.000 1.600 142 T CB 1.363 70.195 68.868 -0.061 0.000 0.974 142 T HN -0.088 nan 8.240 nan 0.000 0.672 143 P HA -0.046 nan 4.420 nan 0.000 0.216 143 P C 1.196 178.227 177.300 -0.447 0.000 1.153 143 P CA 0.920 63.623 63.100 -0.662 0.000 0.844 143 P CB 0.233 31.548 31.700 -0.641 0.000 0.787 144 N N 0.081 118.614 118.700 -0.277 0.000 2.120 144 N HA -0.152 4.587 4.740 -0.001 0.000 0.188 144 N C 2.003 177.406 175.510 -0.178 0.000 1.024 144 N CA 1.035 53.969 53.050 -0.194 0.000 0.852 144 N CB -0.825 37.580 38.487 -0.137 0.000 1.003 144 N HN 0.176 nan 8.380 nan 0.000 0.424 145 R N 0.752 121.158 120.500 -0.157 0.000 2.062 145 R HA -0.006 4.333 4.340 -0.001 0.000 0.231 145 R C 2.059 178.288 176.300 -0.118 0.000 1.136 145 R CA 1.419 57.472 56.100 -0.079 0.000 0.948 145 R CB -0.325 29.983 30.300 0.013 0.000 0.845 145 R HN 0.169 nan 8.270 nan 0.000 0.430 146 A N 1.435 124.024 122.820 -0.385 0.000 1.892 146 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 146 A C 2.030 179.476 177.584 -0.231 0.000 1.188 146 A CA 2.006 53.600 52.037 -0.737 0.000 0.631 146 A CB -0.475 17.701 19.000 -1.372 0.000 0.822 146 A HN 0.409 nan 8.150 nan 0.000 0.447 147 K N -0.872 119.446 120.400 -0.138 0.000 2.097 147 K HA -0.120 4.199 4.320 -0.001 0.000 0.206 147 K C 2.334 178.931 176.600 -0.004 0.000 1.049 147 K CA 1.384 57.677 56.287 0.009 0.000 0.933 147 K CB -0.198 32.290 32.500 -0.020 0.000 0.717 147 K HN 0.408 nan 8.250 nan 0.000 0.442 148 R N 0.528 120.984 120.500 -0.074 0.000 2.081 148 R HA -0.099 4.240 4.340 -0.001 0.000 0.235 148 R C 2.332 178.674 176.300 0.069 0.000 1.131 148 R CA 1.289 57.313 56.100 -0.127 0.000 0.960 148 R CB -0.467 29.593 30.300 -0.399 0.000 0.856 148 R HN 0.024 nan 8.270 nan 0.000 0.436 149 V N 1.437 121.450 119.914 0.164 0.000 2.295 149 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 149 V C 2.289 178.482 176.094 0.165 0.000 1.049 149 V CA 1.715 64.133 62.300 0.196 0.000 1.024 149 V CB -0.392 31.658 31.823 0.378 0.000 0.648 149 V HN 0.278 nan 8.190 nan 0.000 0.447 150 I N -0.107 120.657 120.570 0.324 0.000 2.286 150 I HA -0.230 3.940 4.170 -0.001 0.000 0.248 150 I C 2.543 178.806 176.117 0.244 0.000 1.115 150 I CA 1.730 63.273 61.300 0.404 0.000 1.392 150 I CB -0.557 37.637 38.000 0.324 0.000 1.065 150 I HN 0.308 nan 8.210 nan 0.000 0.418 151 T N 0.062 114.695 114.554 0.132 0.000 2.788 151 T HA -0.160 4.189 4.350 -0.001 0.000 0.268 151 T C 1.886 176.599 174.700 0.023 0.000 1.044 151 T CA 1.968 64.111 62.100 0.071 0.000 1.139 151 T CB -0.265 68.623 68.868 0.033 0.000 0.867 151 T HN 0.386 nan 8.240 nan 0.000 0.454 152 T N 1.609 116.157 114.554 -0.009 0.000 2.708 152 T HA -0.043 4.306 4.350 -0.001 0.000 0.266 152 T C 1.552 176.131 174.700 -0.201 0.000 1.037 152 T CA 1.006 63.008 62.100 -0.164 0.000 1.146 152 T CB -0.445 68.284 68.868 -0.232 0.000 0.865 152 T HN 0.248 nan 8.240 nan 0.000 0.435 153 F N 1.278 121.177 119.950 -0.086 0.000 2.146 153 F HA 0.101 4.627 4.527 -0.000 0.000 0.298 153 F C 2.575 178.271 175.800 -0.173 0.000 1.096 153 F CA 0.574 58.508 58.000 -0.110 0.000 1.275 153 F CB -0.483 38.552 39.000 0.057 0.000 1.008 153 F HN -0.021 nan 8.300 nan 0.000 0.480 154 R N -0.176 120.422 120.500 0.163 0.000 2.073 154 R HA -0.150 4.189 4.340 -0.001 0.000 0.234 154 R C 2.143 178.368 176.300 -0.124 0.000 1.134 154 R CA 2.136 58.291 56.100 0.092 0.000 0.952 154 R CB -0.397 29.975 30.300 0.119 0.000 0.850 154 R HN 0.407 nan 8.270 nan 0.000 0.433 155 T N -4.450 110.007 114.554 -0.161 0.000 3.037 155 T HA 0.194 4.543 4.350 -0.001 0.000 0.252 155 T C 1.336 175.838 174.700 -0.329 0.000 1.073 155 T CA 0.520 62.496 62.100 -0.206 0.000 1.091 155 T CB 0.678 69.474 68.868 -0.119 0.000 0.935 155 T HN 0.407 nan 8.240 nan 0.000 0.488 156 G N 1.728 110.282 108.800 -0.411 0.000 2.155 156 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.257 156 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.257 156 G C 0.286 174.942 174.900 -0.407 0.000 0.983 156 G CA 0.892 45.719 45.100 -0.455 0.000 0.676 156 G HN 1.232 nan 8.290 nan 0.000 0.528 157 T N -4.682 109.664 114.554 -0.348 0.000 2.910 157 T HA 0.581 4.930 4.350 -0.001 0.000 0.287 157 T C 0.450 174.948 174.700 -0.337 0.000 1.050 157 T CA -0.408 61.512 62.100 -0.301 0.000 1.011 157 T CB 1.351 70.153 68.868 -0.110 0.000 1.195 157 T HN 0.261 nan 8.240 nan 0.000 0.540 158 W N 0.240 121.540 121.300 0.001 0.000 3.388 158 W HA 0.222 4.882 4.660 -0.001 0.000 0.324 158 W C 0.912 177.489 176.519 0.096 0.000 1.250 158 W CA -0.564 56.815 57.345 0.057 0.000 1.809 158 W CB 0.072 29.546 29.460 0.022 0.000 1.083 158 W HN 0.726 nan 8.180 nan 0.000 0.685 159 D N 0.821 121.336 120.400 0.192 0.000 2.203 159 D HA -0.238 4.401 4.640 -0.001 0.000 0.199 159 D C 2.166 178.537 176.300 0.117 0.000 0.997 159 D CA 1.725 55.806 54.000 0.134 0.000 0.863 159 D CB -0.615 40.222 40.800 0.063 0.000 0.928 159 D HN 0.222 nan 8.370 nan 0.000 0.458 160 A N -0.624 122.265 122.820 0.116 0.000 2.119 160 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 160 A C 1.265 178.753 177.584 -0.161 0.000 1.153 160 A CA 0.680 52.692 52.037 -0.042 0.000 0.692 160 A CB -0.455 18.479 19.000 -0.109 0.000 0.799 160 A HN 0.265 nan 8.150 nan 0.000 0.458 161 Y N -0.231 120.144 120.300 0.125 0.000 2.467 161 Y HA 0.242 4.791 4.550 -0.001 0.000 0.250 161 Y C 0.915 176.850 175.900 0.058 0.000 1.155 161 Y CA -0.092 58.069 58.100 0.102 0.000 1.249 161 Y CB 0.403 38.956 38.460 0.156 0.000 1.146 161 Y HN 0.121 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.502 120.400 0.170 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.347 56.287 0.100 0.000 0.838 162 K CB 0.000 32.563 32.500 0.106 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543