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 1gti_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPYTIVYFPV RGRCEAMRML LADQGQSWKE EVVTIDTWMQ GLLKPTXLYG DATA SEQUENCE QLPKFEDGDL TLYQSNAILR HLGRSLGLYG KNQREAAQMD MVNDGVEDLR DATA SEQUENCE GKYVTLIYTN YENGKNDYVK ALPGHLKPFE TLLSQNQGGK AFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHQVLAPGCL DNFPLLSAYV ARLSARPKIK AFLSSPEHVN DATA SEQUENCE RPINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.136 177.300 -0.273 0.000 1.155 1 P CA 0.000 62.778 63.100 -0.536 0.000 0.800 1 P CB 0.000 31.371 31.700 -0.548 0.000 0.726 2 P HA 0.275 nan 4.420 nan 0.000 0.274 2 P C -1.203 175.936 177.300 -0.269 0.000 1.237 2 P CA -0.102 62.834 63.100 -0.272 0.000 0.793 2 P CB 0.531 32.154 31.700 -0.129 0.000 0.977 3 Y N -0.453 119.825 120.300 -0.037 0.000 2.334 3 Y HA 0.463 5.013 4.550 -0.001 0.000 0.328 3 Y C 0.852 176.695 175.900 -0.095 0.000 1.130 3 Y CA -0.182 57.841 58.100 -0.128 0.000 1.163 3 Y CB 1.403 39.931 38.460 0.113 0.000 1.207 3 Y HN 0.232 nan 8.280 nan 0.000 0.471 4 T N 4.452 118.919 114.554 -0.145 0.000 3.032 4 T HA 0.575 4.924 4.350 -0.001 0.000 0.312 4 T C -0.828 173.850 174.700 -0.038 0.000 1.078 4 T CA -0.600 61.484 62.100 -0.027 0.000 1.028 4 T CB 0.931 69.757 68.868 -0.070 0.000 1.091 4 T HN 0.356 nan 8.240 nan 0.000 0.457 5 I N 2.683 123.349 120.570 0.160 0.000 2.389 5 I HA 0.493 4.662 4.170 -0.001 0.000 0.288 5 I C -0.594 175.602 176.117 0.132 0.000 0.999 5 I CA -1.122 60.285 61.300 0.177 0.000 1.129 5 I CB 1.847 39.954 38.000 0.178 0.000 1.288 5 I HN 0.272 nan 8.210 nan 0.000 0.444 6 V N 7.352 127.316 119.914 0.083 0.000 2.347 6 V HA 0.475 4.595 4.120 -0.001 0.000 0.280 6 V C -0.845 175.293 176.094 0.074 0.000 1.021 6 V CA -0.534 61.800 62.300 0.056 0.000 0.847 6 V CB 1.068 32.901 31.823 0.017 0.000 0.990 6 V HN 0.583 nan 8.190 nan 0.000 0.444 7 Y N 4.473 124.679 120.300 -0.156 0.000 2.788 7 Y HA 0.619 5.169 4.550 -0.001 0.000 0.335 7 Y C -0.934 174.788 175.900 -0.296 0.000 1.287 7 Y CA -1.847 56.076 58.100 -0.295 0.000 1.068 7 Y CB 1.329 39.721 38.460 -0.114 0.000 1.340 7 Y HN 0.452 nan 8.280 nan 0.000 0.449 8 F N 3.833 123.332 119.950 -0.751 0.000 2.440 8 F HA 0.317 4.844 4.527 -0.000 0.000 0.323 8 F C -1.451 174.176 175.800 -0.288 0.000 1.192 8 F CA -1.824 55.842 58.000 -0.557 0.000 1.252 8 F CB 0.032 38.598 39.000 -0.724 0.000 1.214 8 F HN 0.215 nan 8.300 nan 0.000 0.578 9 P HA 0.046 nan 4.420 nan 0.000 0.261 9 P C -0.694 176.657 177.300 0.084 0.000 1.650 9 P CA 0.506 63.654 63.100 0.081 0.000 0.846 9 P CB -0.454 31.285 31.700 0.065 0.000 1.758 10 V N -3.637 116.340 119.914 0.106 0.000 3.102 10 V HA 0.477 4.596 4.120 -0.001 0.000 0.312 10 V C 1.412 177.690 176.094 0.307 0.000 1.135 10 V CA -1.216 61.174 62.300 0.150 0.000 1.022 10 V CB 2.326 34.210 31.823 0.102 0.000 1.056 10 V HN -0.165 nan 8.190 nan 0.000 0.436 11 R N 1.414 122.074 120.500 0.267 0.000 2.078 11 R HA 0.254 4.593 4.340 -0.001 0.000 0.224 11 R C 1.797 178.305 176.300 0.346 0.000 1.149 11 R CA 1.504 57.779 56.100 0.292 0.000 0.916 11 R CB -1.026 29.410 30.300 0.227 0.000 0.821 11 R HN 1.411 nan 8.270 nan 0.000 0.434 12 G N 1.263 110.249 108.800 0.309 0.000 2.698 12 G HA2 -0.410 3.550 3.960 -0.001 0.000 0.337 12 G HA3 -0.410 3.550 3.960 -0.001 0.000 0.337 12 G C 0.337 175.338 174.900 0.168 0.000 1.286 12 G CA 0.934 46.224 45.100 0.316 0.000 1.000 12 G HN 0.439 nan 8.290 nan 0.000 0.547 13 R N -0.254 120.302 120.500 0.095 0.000 2.547 13 R HA 0.376 4.716 4.340 -0.001 0.000 0.258 13 R C 0.618 176.712 176.300 -0.344 0.000 1.115 13 R CA 0.451 56.482 56.100 -0.115 0.000 1.152 13 R CB -0.434 29.816 30.300 -0.084 0.000 1.221 13 R HN 0.386 nan 8.270 nan 0.000 0.539 14 C N -1.749 117.369 119.300 -0.304 0.000 4.027 14 C HA 0.139 4.598 4.460 -0.001 0.000 0.351 14 C C 1.731 176.629 174.990 -0.154 0.000 1.634 14 C CA -0.394 58.427 59.018 -0.329 0.000 1.897 14 C CB 0.640 28.099 27.740 -0.468 0.000 2.949 14 C HN 0.407 nan 8.230 nan 0.000 0.684 15 E N 2.205 122.391 120.200 -0.023 0.000 2.274 15 E HA 0.044 4.393 4.350 -0.001 0.000 0.194 15 E C 2.047 178.615 176.600 -0.054 0.000 0.996 15 E CA 1.266 57.708 56.400 0.070 0.000 0.840 15 E CB -0.023 29.794 29.700 0.195 0.000 0.772 15 E HN 0.611 nan 8.360 nan 0.000 0.491 16 A N 0.847 123.602 122.820 -0.109 0.000 1.854 16 A HA -0.156 4.164 4.320 -0.001 0.000 0.214 16 A C 2.241 179.648 177.584 -0.295 0.000 1.192 16 A CA 1.838 53.792 52.037 -0.138 0.000 0.611 16 A CB -0.677 18.263 19.000 -0.101 0.000 0.832 16 A HN 0.463 nan 8.150 nan 0.000 0.442 17 M N -1.440 117.933 119.600 -0.378 0.000 2.296 17 M HA -0.026 4.453 4.480 -0.001 0.000 0.265 17 M C 1.871 177.732 176.300 -0.732 0.000 1.064 17 M CA 1.728 56.693 55.300 -0.559 0.000 1.109 17 M CB -0.386 31.851 32.600 -0.605 0.000 1.396 17 M HN 0.210 nan 8.290 nan 0.000 0.430 18 R N 0.377 120.472 120.500 -0.674 0.000 2.148 18 R HA 0.137 4.476 4.340 -0.001 0.000 0.223 18 R C 2.150 177.813 176.300 -1.062 0.000 1.088 18 R CA 1.415 56.953 56.100 -0.937 0.000 0.985 18 R CB -0.225 29.841 30.300 -0.390 0.000 0.880 18 R HN 0.497 nan 8.270 nan 0.000 0.451 19 M N 0.171 119.286 119.600 -0.808 0.000 2.236 19 M HA -0.085 4.394 4.480 -0.001 0.000 0.266 19 M C 2.257 178.185 176.300 -0.621 0.000 1.070 19 M CA 1.178 56.058 55.300 -0.699 0.000 1.137 19 M CB -0.116 32.325 32.600 -0.264 0.000 1.378 19 M HN 0.203 nan 8.290 nan 0.000 0.426 20 L N 0.759 121.473 121.223 -0.849 0.000 1.994 20 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 20 L C 2.212 178.664 176.870 -0.696 0.000 1.071 20 L CA 1.482 55.610 54.840 -1.186 0.000 0.745 20 L CB -0.223 41.173 42.059 -1.105 0.000 0.892 20 L HN 0.262 nan 8.230 nan 0.000 0.431 21 L N -0.376 120.459 121.223 -0.647 0.000 2.046 21 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 21 L C 2.801 179.612 176.870 -0.099 0.000 1.077 21 L CA 1.136 55.735 54.840 -0.401 0.000 0.747 21 L CB -0.840 40.869 42.059 -0.583 0.000 0.896 21 L HN 0.368 nan 8.230 nan 0.000 0.432 22 A N -0.435 122.305 122.820 -0.134 0.000 1.969 22 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 22 A C 1.962 179.548 177.584 0.004 0.000 1.169 22 A CA 1.957 54.036 52.037 0.070 0.000 0.635 22 A CB -0.468 18.499 19.000 -0.056 0.000 0.810 22 A HN 0.378 nan 8.150 nan 0.000 0.445 23 D N -0.859 119.494 120.400 -0.079 0.000 2.234 23 D HA -0.057 4.582 4.640 -0.001 0.000 0.205 23 D C 1.317 177.624 176.300 0.012 0.000 0.962 23 D CA 0.721 54.726 54.000 0.008 0.000 0.855 23 D CB 0.019 40.884 40.800 0.109 0.000 0.951 23 D HN 0.274 nan 8.370 nan 0.000 0.500 24 Q N -0.404 119.375 119.800 -0.035 0.000 2.225 24 Q HA 0.265 4.604 4.340 -0.001 0.000 0.222 24 Q C 1.179 177.199 176.000 0.034 0.000 0.887 24 Q CA 0.362 56.160 55.803 -0.009 0.000 0.958 24 Q CB 0.368 29.073 28.738 -0.054 0.000 1.058 24 Q HN 0.334 nan 8.270 nan 0.000 0.459 25 G N 1.024 109.855 108.800 0.052 0.000 2.200 25 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.267 25 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.267 25 G C 0.322 175.286 174.900 0.106 0.000 0.993 25 G CA 0.421 45.564 45.100 0.071 0.000 0.701 25 G HN 0.287 nan 8.290 nan 0.000 0.524 26 Q N 0.163 120.054 119.800 0.151 0.000 2.317 26 Q HA 0.600 4.940 4.340 -0.001 0.000 0.229 26 Q C 0.529 176.731 176.000 0.337 0.000 0.984 26 Q CA 0.514 56.467 55.803 0.251 0.000 0.911 26 Q CB 1.563 30.489 28.738 0.314 0.000 1.217 26 Q HN 0.851 nan 8.270 nan 0.000 0.501 27 S N -0.478 115.433 115.700 0.351 0.000 2.536 27 S HA 0.790 5.259 4.470 -0.001 0.000 0.287 27 S C -1.223 173.621 174.600 0.407 0.000 1.101 27 S CA -0.943 57.393 58.200 0.228 0.000 0.950 27 S CB 1.043 64.254 63.200 0.017 0.000 1.056 27 S HN 0.646 nan 8.310 nan 0.000 0.481 28 W N 1.047 122.423 121.300 0.126 0.000 3.017 28 W HA 0.771 5.429 4.660 -0.002 0.000 0.341 28 W C -1.035 175.535 176.519 0.083 0.000 1.180 28 W CA -1.146 56.283 57.345 0.141 0.000 1.097 28 W CB 1.144 30.706 29.460 0.169 0.000 1.468 28 W HN 0.761 nan 8.180 nan 0.000 0.584 29 K N 1.803 122.347 120.400 0.240 0.000 2.265 29 K HA 0.272 4.591 4.320 -0.001 0.000 0.267 29 K C -1.046 175.682 176.600 0.214 0.000 0.994 29 K CA -0.499 55.850 56.287 0.103 0.000 0.860 29 K CB 1.475 34.013 32.500 0.063 0.000 1.099 29 K HN 0.564 nan 8.250 nan 0.000 0.448 30 E N 3.144 123.440 120.200 0.160 0.000 2.194 30 E HA 0.052 4.401 4.350 -0.001 0.000 0.284 30 E C -1.348 175.333 176.600 0.135 0.000 1.035 30 E CA -0.060 56.474 56.400 0.224 0.000 0.836 30 E CB 1.077 30.904 29.700 0.211 0.000 1.070 30 E HN 0.518 nan 8.360 nan 0.000 0.401 31 E N 4.018 124.297 120.200 0.131 0.000 2.207 31 E HA 0.269 4.619 4.350 -0.001 0.000 0.250 31 E C -1.171 175.474 176.600 0.076 0.000 0.890 31 E CA -0.717 55.733 56.400 0.084 0.000 0.749 31 E CB 0.867 30.604 29.700 0.061 0.000 1.193 31 E HN 0.295 nan 8.360 nan 0.000 0.423 32 V N 3.831 123.788 119.914 0.071 0.000 2.686 32 V HA 0.196 4.316 4.120 -0.001 0.000 0.295 32 V C 0.036 176.152 176.094 0.038 0.000 1.055 32 V CA -0.446 61.889 62.300 0.058 0.000 1.050 32 V CB 1.451 33.316 31.823 0.070 0.000 0.984 32 V HN 0.429 nan 8.190 nan 0.000 0.482 33 V N 4.190 124.106 119.914 0.003 0.000 2.419 33 V HA 0.315 4.435 4.120 -0.001 0.000 0.287 33 V C 0.386 176.553 176.094 0.121 0.000 1.017 33 V CA -0.522 61.793 62.300 0.024 0.000 0.844 33 V CB 1.945 33.714 31.823 -0.089 0.000 1.011 33 V HN 1.085 nan 8.190 nan 0.000 0.429 34 T N 2.121 116.769 114.554 0.157 0.000 2.860 34 T HA 0.389 4.739 4.350 -0.001 0.000 0.299 34 T C 1.391 176.250 174.700 0.266 0.000 1.045 34 T CA -0.303 61.904 62.100 0.179 0.000 1.071 34 T CB 0.814 69.753 68.868 0.117 0.000 0.985 34 T HN 0.370 nan 8.240 nan 0.000 0.537 35 I N 0.500 121.180 120.570 0.183 0.000 2.361 35 I HA -0.123 4.047 4.170 -0.001 0.000 0.251 35 I C 1.888 178.148 176.117 0.238 0.000 1.133 35 I CA 1.321 62.732 61.300 0.185 0.000 1.413 35 I CB -0.651 37.355 38.000 0.011 0.000 1.073 35 I HN 0.653 nan 8.210 nan 0.000 0.424 36 D N 0.663 121.159 120.400 0.160 0.000 2.117 36 D HA -0.139 4.501 4.640 -0.001 0.000 0.198 36 D C 2.172 178.563 176.300 0.152 0.000 0.982 36 D CA 1.554 55.630 54.000 0.126 0.000 0.828 36 D CB -0.219 40.632 40.800 0.085 0.000 0.967 36 D HN 0.217 nan 8.370 nan 0.000 0.464 37 T N -0.392 114.276 114.554 0.190 0.000 2.867 37 T HA -0.161 4.188 4.350 -0.001 0.000 0.268 37 T C 0.707 175.572 174.700 0.277 0.000 1.057 37 T CA 0.167 62.382 62.100 0.193 0.000 1.136 37 T CB -0.371 68.608 68.868 0.185 0.000 0.874 37 T HN 0.358 nan 8.240 nan 0.000 0.466 38 W N 2.266 123.639 121.300 0.122 0.000 2.413 38 W HA 0.212 4.871 4.660 -0.001 0.000 0.485 38 W C 0.590 177.167 176.519 0.097 0.000 0.967 38 W CA -0.143 57.295 57.345 0.155 0.000 1.797 38 W CB -0.174 29.457 29.460 0.285 0.000 1.654 38 W HN 0.235 nan 8.180 nan 0.000 0.351 39 M N 1.841 121.351 119.600 -0.151 0.000 1.374 39 M HA -0.068 4.411 4.480 -0.001 0.000 0.167 39 M C -0.483 175.722 176.300 -0.159 0.000 0.964 39 M CA 0.609 55.765 55.300 -0.239 0.000 0.616 39 M CB -0.241 32.297 32.600 -0.104 0.000 1.666 39 M HN 0.167 nan 8.290 nan 0.000 0.643 40 Q N 0.755 120.522 119.800 -0.055 0.000 2.316 40 Q HA 0.691 5.031 4.340 -0.001 0.000 0.215 40 Q C 1.074 177.071 176.000 -0.005 0.000 1.020 40 Q CA 0.225 56.010 55.803 -0.031 0.000 0.970 40 Q CB -0.066 28.669 28.738 -0.005 0.000 1.187 40 Q HN 0.958 nan 8.270 nan 0.000 0.546 41 G N -0.153 108.647 108.800 -0.000 0.000 3.377 41 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.304 41 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.304 41 G C -0.392 174.517 174.900 0.016 0.000 1.366 41 G CA 0.110 45.221 45.100 0.019 0.000 1.020 41 G HN 0.656 nan 8.290 nan 0.000 0.621 42 L N 2.186 123.434 121.223 0.041 0.000 2.404 42 L HA 0.546 4.886 4.340 -0.001 0.000 0.277 42 L C 1.308 178.168 176.870 -0.016 0.000 1.184 42 L CA 0.154 55.025 54.840 0.051 0.000 1.013 42 L CB 0.487 42.626 42.059 0.134 0.000 1.318 42 L HN 0.572 nan 8.230 nan 0.000 0.435 43 L N 2.513 123.707 121.223 -0.049 0.000 2.338 43 L HA 0.228 4.567 4.340 -0.001 0.000 0.202 43 L C 1.801 178.621 176.870 -0.083 0.000 1.208 43 L CA 1.135 55.913 54.840 -0.103 0.000 2.369 43 L CB -0.035 41.974 42.059 -0.085 0.000 2.113 43 L HN 0.376 nan 8.230 nan 0.000 1.047 44 K N -0.130 120.232 120.400 -0.063 0.000 2.240 44 K HA 0.242 4.562 4.320 -0.001 0.000 0.202 44 K C -0.302 176.270 176.600 -0.046 0.000 1.053 44 K CA 0.836 57.091 56.287 -0.053 0.000 0.973 44 K CB -1.554 30.917 32.500 -0.047 0.000 0.924 44 K HN 0.439 nan 8.250 nan 0.000 0.477 45 P HA -0.047 nan 4.420 nan 0.000 0.220 45 P C 0.297 177.583 177.300 -0.024 0.000 1.148 45 P CA 0.935 64.017 63.100 -0.030 0.000 0.803 45 P CB -0.023 31.665 31.700 -0.020 0.000 0.782 49 Y N 1.462 121.584 120.300 -0.296 0.000 2.466 49 Y HA 0.574 5.123 4.550 -0.001 0.000 0.272 49 Y C 1.753 177.624 175.900 -0.049 0.000 1.169 49 Y CA 0.569 58.596 58.100 -0.123 0.000 1.285 49 Y CB 0.163 38.576 38.460 -0.077 0.000 1.078 49 Y HN 0.470 nan 8.280 nan 0.000 0.523 50 G N -0.185 108.649 108.800 0.057 0.000 2.157 50 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.248 50 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.248 50 G C 0.163 175.274 174.900 0.352 0.000 0.979 50 G CA 0.140 45.326 45.100 0.143 0.000 0.650 50 G HN 0.397 nan 8.290 nan 0.000 0.529 51 Q N -1.243 118.744 119.800 0.312 0.000 2.873 51 Q HA 0.868 5.207 4.340 -0.001 0.000 0.297 51 Q C -0.092 176.054 176.000 0.244 0.000 1.064 51 Q CA -0.980 55.032 55.803 0.348 0.000 0.816 51 Q CB 1.775 30.670 28.738 0.262 0.000 1.481 51 Q HN 0.250 nan 8.270 nan 0.000 0.488 52 L N 0.766 122.064 121.223 0.126 0.000 2.257 52 L HA 0.632 4.971 4.340 -0.001 0.000 0.257 52 L C -2.222 174.767 176.870 0.199 0.000 1.033 52 L CA -2.039 52.861 54.840 0.099 0.000 0.835 52 L CB 1.819 43.724 42.059 -0.256 0.000 1.398 52 L HN 0.518 nan 8.230 nan 0.000 0.429 53 P HA 0.174 nan 4.420 nan 0.000 0.277 53 P C -1.626 175.721 177.300 0.077 0.000 1.271 53 P CA -0.487 62.642 63.100 0.047 0.000 0.795 53 P CB 1.217 32.773 31.700 -0.240 0.000 1.101 54 K N 0.587 120.997 120.400 0.017 0.000 2.426 54 K HA 0.434 4.754 4.320 -0.001 0.000 0.254 54 K C -1.754 174.816 176.600 -0.049 0.000 0.936 54 K CA -0.632 55.574 56.287 -0.136 0.000 0.801 54 K CB 0.965 33.382 32.500 -0.138 0.000 1.139 54 K HN 0.290 nan 8.250 nan 0.000 0.424 55 F N 2.546 122.337 119.950 -0.266 0.000 2.492 55 F HA 0.416 4.942 4.527 -0.002 0.000 0.327 55 F C -0.823 174.885 175.800 -0.153 0.000 1.079 55 F CA -0.499 57.396 58.000 -0.175 0.000 0.967 55 F CB 1.729 40.627 39.000 -0.170 0.000 1.169 55 F HN 0.523 nan 8.300 nan 0.000 0.472 56 E N 3.424 123.174 120.200 -0.749 0.000 2.244 56 E HA 0.154 4.503 4.350 -0.001 0.000 0.260 56 E C -1.819 174.428 176.600 -0.589 0.000 0.884 56 E CA -0.703 55.400 56.400 -0.496 0.000 0.777 56 E CB 1.667 31.194 29.700 -0.289 0.000 1.197 56 E HN 0.364 nan 8.360 nan 0.000 0.416 57 D N 2.955 123.190 120.400 -0.275 0.000 2.461 57 D HA 0.328 4.967 4.640 -0.001 0.000 0.240 57 D C 0.813 177.092 176.300 -0.036 0.000 1.094 57 D CA 0.416 54.410 54.000 -0.011 0.000 0.868 57 D CB 0.926 41.951 40.800 0.374 0.000 1.062 57 D HN 0.666 nan 8.370 nan 0.000 0.530 58 G N 5.087 113.826 108.800 -0.101 0.000 2.596 58 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.304 58 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.304 58 G C 0.227 175.083 174.900 -0.073 0.000 1.189 58 G CA 0.712 45.761 45.100 -0.085 0.000 0.986 58 G HN 0.637 nan 8.290 nan 0.000 0.548 59 D N 0.054 120.424 120.400 -0.050 0.000 2.895 59 D HA 0.534 5.174 4.640 -0.001 0.000 0.258 59 D C -0.009 176.262 176.300 -0.048 0.000 1.311 59 D CA -0.298 53.673 54.000 -0.049 0.000 0.843 59 D CB 0.882 41.660 40.800 -0.036 0.000 1.055 59 D HN 0.535 nan 8.370 nan 0.000 0.486 60 L N 0.335 121.520 121.223 -0.062 0.000 2.406 60 L HA 0.505 4.845 4.340 -0.001 0.000 0.270 60 L C -0.990 175.812 176.870 -0.113 0.000 0.982 60 L CA -0.179 54.616 54.840 -0.076 0.000 0.843 60 L CB 2.015 44.031 42.059 -0.072 0.000 1.225 60 L HN -0.056 nan 8.230 nan 0.000 0.412 61 T N 6.127 120.611 114.554 -0.116 0.000 2.799 61 T HA 0.697 5.046 4.350 -0.001 0.000 0.286 61 T C -0.358 174.224 174.700 -0.196 0.000 0.973 61 T CA -0.206 61.791 62.100 -0.172 0.000 1.035 61 T CB 0.795 69.571 68.868 -0.155 0.000 0.932 61 T HN 0.462 nan 8.240 nan 0.000 0.469 62 L N 2.486 123.548 121.223 -0.267 0.000 2.350 62 L HA 0.671 5.011 4.340 -0.001 0.000 0.260 62 L C -1.282 175.347 176.870 -0.403 0.000 1.015 62 L CA -1.106 53.604 54.840 -0.215 0.000 0.821 62 L CB 1.960 43.967 42.059 -0.087 0.000 1.370 62 L HN 0.609 nan 8.230 nan 0.000 0.416 63 Y N -0.678 119.645 120.300 0.039 0.000 2.693 63 Y HA 0.494 5.044 4.550 -0.001 0.000 0.331 63 Y C -0.724 175.224 175.900 0.081 0.000 1.092 63 Y CA -0.749 57.394 58.100 0.071 0.000 1.131 63 Y CB 1.261 39.776 38.460 0.090 0.000 1.318 63 Y HN 0.416 nan 8.280 nan 0.000 0.510 64 Q N 0.072 120.044 119.800 0.286 0.000 2.867 64 Q HA -0.144 4.195 4.340 -0.001 0.000 0.141 64 Q C 0.975 176.995 176.000 0.033 0.000 1.519 64 Q CA 0.645 56.539 55.803 0.151 0.000 0.471 64 Q CB -0.929 27.904 28.738 0.158 0.000 0.652 64 Q HN 0.994 nan 8.270 nan 0.000 0.319 65 S N 1.345 117.037 115.700 -0.014 0.000 2.374 65 S HA -0.214 4.255 4.470 -0.001 0.000 0.227 65 S C 1.173 175.708 174.600 -0.109 0.000 1.037 65 S CA 1.572 59.712 58.200 -0.100 0.000 1.024 65 S CB 0.036 63.170 63.200 -0.109 0.000 0.861 65 S HN 0.637 nan 8.310 nan 0.000 0.456 66 N N 2.236 120.903 118.700 -0.055 0.000 2.270 66 N HA 0.129 4.868 4.740 -0.001 0.000 0.181 66 N C 1.956 177.420 175.510 -0.077 0.000 1.016 66 N CA 1.196 54.218 53.050 -0.047 0.000 0.870 66 N CB -0.639 37.850 38.487 0.003 0.000 0.979 66 N HN 0.643 nan 8.380 nan 0.000 0.431 67 A N 1.148 123.939 122.820 -0.048 0.000 1.969 67 A HA 0.002 4.321 4.320 -0.001 0.000 0.218 67 A C 2.236 179.765 177.584 -0.091 0.000 1.169 67 A CA 0.647 52.659 52.037 -0.042 0.000 0.635 67 A CB -0.416 18.595 19.000 0.018 0.000 0.810 67 A HN 0.161 nan 8.150 nan 0.000 0.445 68 I N -0.550 119.932 120.570 -0.146 0.000 2.286 68 I HA -0.198 3.972 4.170 -0.001 0.000 0.245 68 I C 2.320 178.229 176.117 -0.346 0.000 1.104 68 I CA 0.792 61.935 61.300 -0.262 0.000 1.397 68 I CB -0.277 37.485 38.000 -0.396 0.000 1.072 68 I HN 0.272 nan 8.210 nan 0.000 0.417 69 L N 0.336 121.364 121.223 -0.325 0.000 2.017 69 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 69 L C 2.746 179.288 176.870 -0.546 0.000 1.073 69 L CA 1.502 56.127 54.840 -0.359 0.000 0.745 69 L CB -0.498 41.456 42.059 -0.175 0.000 0.894 69 L HN 0.176 nan 8.230 nan 0.000 0.432 70 R N -1.406 118.745 120.500 -0.582 0.000 2.148 70 R HA -0.188 4.152 4.340 -0.001 0.000 0.227 70 R C 2.236 178.369 176.300 -0.279 0.000 1.103 70 R CA 1.057 56.736 56.100 -0.701 0.000 0.983 70 R CB -0.371 29.707 30.300 -0.369 0.000 0.874 70 R HN 0.384 nan 8.270 nan 0.000 0.451 71 H N 0.980 119.892 119.070 -0.262 0.000 2.326 71 H HA -0.007 4.548 4.556 -0.001 0.000 0.301 71 H C 1.771 177.008 175.328 -0.151 0.000 1.081 71 H CA 1.508 57.470 56.048 -0.145 0.000 1.334 71 H CB -0.186 29.513 29.762 -0.106 0.000 1.385 71 H HN 0.037 nan 8.280 nan 0.000 0.504 72 L N -0.429 120.566 121.223 -0.380 0.000 2.275 72 L HA -0.026 4.313 4.340 -0.001 0.000 0.215 72 L C 2.655 179.345 176.870 -0.301 0.000 1.119 72 L CA 0.933 55.522 54.840 -0.418 0.000 0.790 72 L CB -0.489 41.286 42.059 -0.473 0.000 0.919 72 L HN 0.485 nan 8.230 nan 0.000 0.443 73 G N -0.532 108.081 108.800 -0.312 0.000 2.448 73 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.218 73 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.218 73 G C 1.823 176.748 174.900 0.041 0.000 1.135 73 G CA 0.132 45.111 45.100 -0.201 0.000 0.784 73 G HN 0.263 nan 8.290 nan 0.000 0.543 74 R N 0.453 120.964 120.500 0.018 0.000 2.064 74 R HA 0.023 4.362 4.340 -0.001 0.000 0.221 74 R C 3.107 179.382 176.300 -0.041 0.000 1.136 74 R CA 1.251 57.376 56.100 0.041 0.000 0.980 74 R CB -0.243 30.066 30.300 0.014 0.000 0.876 74 R HN 0.454 nan 8.270 nan 0.000 0.437 75 S N 0.981 116.596 115.700 -0.141 0.000 2.383 75 S HA -0.048 4.421 4.470 -0.001 0.000 0.227 75 S C 1.782 176.344 174.600 -0.062 0.000 1.026 75 S CA 0.897 59.026 58.200 -0.118 0.000 0.981 75 S CB -0.236 62.837 63.200 -0.211 0.000 0.818 75 S HN 0.207 nan 8.310 nan 0.000 0.472 76 L N 1.351 122.527 121.223 -0.077 0.000 2.611 76 L HA 0.349 4.689 4.340 -0.001 0.000 0.229 76 L C 1.397 178.257 176.870 -0.016 0.000 1.137 76 L CA 0.133 54.948 54.840 -0.042 0.000 0.901 76 L CB -0.771 41.244 42.059 -0.073 0.000 1.098 76 L HN 0.570 nan 8.230 nan 0.000 0.456 77 G N 1.467 110.268 108.800 0.002 0.000 2.314 77 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.292 77 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.292 77 G C 0.144 175.072 174.900 0.047 0.000 1.059 77 G CA 0.058 45.177 45.100 0.030 0.000 0.982 77 G HN 0.383 nan 8.290 nan 0.000 0.505 78 L N -0.803 120.465 121.223 0.075 0.000 3.168 78 L HA 0.381 4.720 4.340 -0.001 0.000 0.277 78 L C 0.400 177.391 176.870 0.202 0.000 1.308 78 L CA -0.555 54.341 54.840 0.094 0.000 0.976 78 L CB 0.394 42.501 42.059 0.080 0.000 1.383 78 L HN 0.230 nan 8.230 nan 0.000 0.572 79 Y N 0.795 121.158 120.300 0.104 0.000 2.696 79 Y HA 0.519 5.068 4.550 -0.001 0.000 0.255 79 Y C 0.954 176.909 175.900 0.091 0.000 1.103 79 Y CA -0.370 57.829 58.100 0.165 0.000 1.126 79 Y CB 0.706 39.224 38.460 0.096 0.000 1.197 79 Y HN 0.298 nan 8.280 nan 0.000 0.574 80 G N 1.440 110.369 108.800 0.215 0.000 2.796 80 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.571 80 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.571 80 G C 0.514 175.466 174.900 0.087 0.000 1.370 80 G CA -0.088 45.090 45.100 0.129 0.000 0.856 80 G HN 0.426 nan 8.290 nan 0.000 0.538 81 K N -0.500 119.934 120.400 0.057 0.000 2.355 81 K HA 0.327 4.646 4.320 -0.001 0.000 0.198 81 K C 0.633 177.249 176.600 0.026 0.000 1.039 81 K CA 0.766 57.074 56.287 0.036 0.000 1.075 81 K CB 0.348 32.864 32.500 0.027 0.000 0.870 81 K HN 1.016 nan 8.250 nan 0.000 0.540 82 N N -0.908 117.811 118.700 0.031 0.000 3.020 82 N HA 0.034 4.773 4.740 -0.001 0.000 0.248 82 N C -0.016 175.505 175.510 0.019 0.000 1.480 82 N CA -0.951 52.109 53.050 0.018 0.000 0.874 82 N CB 0.817 39.314 38.487 0.017 0.000 1.433 82 N HN -0.172 nan 8.380 nan 0.000 0.530 83 Q N -0.377 119.427 119.800 0.006 0.000 2.096 83 Q HA -0.191 4.148 4.340 -0.001 0.000 0.204 83 Q C 1.665 177.681 176.000 0.027 0.000 0.982 83 Q CA 1.684 57.490 55.803 0.005 0.000 0.850 83 Q CB -0.120 28.617 28.738 -0.001 0.000 0.901 83 Q HN 0.590 nan 8.270 nan 0.000 0.422 84 R N 0.972 121.488 120.500 0.028 0.000 2.083 84 R HA -0.180 4.159 4.340 -0.001 0.000 0.237 84 R C 1.831 178.160 176.300 0.049 0.000 1.137 84 R CA 1.732 57.852 56.100 0.033 0.000 0.951 84 R CB 0.018 30.334 30.300 0.026 0.000 0.851 84 R HN 0.288 nan 8.270 nan 0.000 0.434 85 E N -0.438 119.795 120.200 0.056 0.000 2.204 85 E HA -0.149 4.200 4.350 -0.001 0.000 0.194 85 E C 1.830 178.506 176.600 0.127 0.000 0.989 85 E CA 0.878 57.322 56.400 0.072 0.000 0.824 85 E CB 0.010 29.750 29.700 0.067 0.000 0.756 85 E HN 0.487 nan 8.360 nan 0.000 0.477 86 A N 1.499 124.409 122.820 0.149 0.000 1.897 86 A HA 0.017 4.336 4.320 -0.001 0.000 0.215 86 A C 2.378 180.115 177.584 0.255 0.000 1.181 86 A CA 1.359 53.554 52.037 0.262 0.000 0.620 86 A CB -0.386 18.656 19.000 0.071 0.000 0.821 86 A HN 0.268 nan 8.150 nan 0.000 0.443 87 A N -0.619 122.282 122.820 0.136 0.000 1.930 87 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 87 A C 2.086 179.729 177.584 0.098 0.000 1.175 87 A CA 1.501 53.604 52.037 0.110 0.000 0.627 87 A CB -0.511 18.528 19.000 0.065 0.000 0.815 87 A HN 0.627 nan 8.150 nan 0.000 0.443 88 Q N -1.172 118.675 119.800 0.077 0.000 2.224 88 Q HA 0.001 4.341 4.340 -0.001 0.000 0.203 88 Q C 2.000 178.016 176.000 0.028 0.000 0.970 88 Q CA 1.228 57.058 55.803 0.046 0.000 0.865 88 Q CB -0.185 28.572 28.738 0.031 0.000 0.922 88 Q HN 0.696 nan 8.270 nan 0.000 0.445 89 M N 0.124 119.750 119.600 0.044 0.000 2.349 89 M HA -0.124 4.355 4.480 -0.001 0.000 0.266 89 M C 0.901 177.178 176.300 -0.039 0.000 1.076 89 M CA 0.906 56.162 55.300 -0.073 0.000 1.126 89 M CB 0.233 32.771 32.600 -0.104 0.000 1.392 89 M HN 0.071 nan 8.290 nan 0.000 0.440 90 D N 0.102 120.581 120.400 0.132 0.000 2.137 90 D HA -0.123 4.516 4.640 -0.001 0.000 0.202 90 D C 1.815 178.170 176.300 0.091 0.000 0.970 90 D CA 1.062 55.164 54.000 0.171 0.000 0.837 90 D CB -0.201 40.727 40.800 0.213 0.000 0.981 90 D HN 0.328 nan 8.370 nan 0.000 0.475 91 M N 0.487 120.128 119.600 0.068 0.000 2.149 91 M HA -0.160 4.319 4.480 -0.001 0.000 0.261 91 M C 1.687 178.017 176.300 0.049 0.000 1.064 91 M CA 1.198 56.528 55.300 0.050 0.000 1.102 91 M CB 0.194 32.817 32.600 0.038 0.000 1.369 91 M HN -0.151 nan 8.290 nan 0.000 0.408 92 V N 0.590 120.522 119.914 0.029 0.000 2.346 92 V HA -0.225 3.894 4.120 -0.001 0.000 0.244 92 V C 1.970 178.082 176.094 0.030 0.000 1.037 92 V CA 2.101 64.430 62.300 0.048 0.000 1.029 92 V CB -1.080 30.725 31.823 -0.030 0.000 0.663 92 V HN 0.566 nan 8.190 nan 0.000 0.454 93 N N 0.453 119.128 118.700 -0.041 0.000 2.166 93 N HA -0.188 4.552 4.740 -0.001 0.000 0.186 93 N C 1.415 176.950 175.510 0.041 0.000 1.019 93 N CA 1.513 54.545 53.050 -0.031 0.000 0.856 93 N CB -0.144 38.353 38.487 0.018 0.000 0.993 93 N HN 0.415 nan 8.380 nan 0.000 0.426 94 D N -1.079 119.360 120.400 0.065 0.000 2.144 94 D HA -0.015 4.625 4.640 -0.001 0.000 0.200 94 D C 1.840 178.189 176.300 0.082 0.000 0.978 94 D CA 1.181 55.222 54.000 0.069 0.000 0.833 94 D CB -0.714 40.124 40.800 0.063 0.000 0.961 94 D HN 0.430 nan 8.370 nan 0.000 0.470 95 G N 0.247 109.117 108.800 0.116 0.000 2.408 95 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.217 95 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.217 95 G C 1.783 176.845 174.900 0.270 0.000 1.150 95 G CA 0.547 45.748 45.100 0.167 0.000 0.776 95 G HN 0.226 nan 8.290 nan 0.000 0.542 96 V N 0.792 120.834 119.914 0.215 0.000 2.358 96 V HA -0.134 3.986 4.120 -0.001 0.000 0.246 96 V C 2.657 178.781 176.094 0.051 0.000 1.047 96 V CA 2.211 64.550 62.300 0.066 0.000 1.035 96 V CB -0.182 31.563 31.823 -0.130 0.000 0.658 96 V HN 0.459 nan 8.190 nan 0.000 0.452 97 E N 0.685 120.917 120.200 0.053 0.000 2.077 97 E HA -0.221 4.128 4.350 -0.001 0.000 0.193 97 E C 1.772 178.412 176.600 0.066 0.000 0.989 97 E CA 1.586 58.017 56.400 0.051 0.000 0.800 97 E CB -0.375 29.352 29.700 0.046 0.000 0.746 97 E HN 0.565 nan 8.360 nan 0.000 0.452 98 D N -0.295 120.146 120.400 0.069 0.000 2.123 98 D HA -0.157 4.482 4.640 -0.001 0.000 0.196 98 D C 1.811 178.146 176.300 0.058 0.000 0.992 98 D CA 0.956 54.990 54.000 0.057 0.000 0.833 98 D CB -0.284 40.542 40.800 0.044 0.000 0.954 98 D HN 0.224 nan 8.370 nan 0.000 0.455 99 L N 0.615 121.882 121.223 0.073 0.000 2.156 99 L HA 0.007 4.347 4.340 -0.001 0.000 0.208 99 L C 2.124 179.113 176.870 0.198 0.000 1.095 99 L CA 1.378 56.272 54.840 0.089 0.000 0.770 99 L CB -0.320 41.804 42.059 0.109 0.000 0.914 99 L HN -0.142 nan 8.230 nan 0.000 0.439 100 R N -0.897 119.692 120.500 0.148 0.000 2.115 100 R HA -0.071 4.268 4.340 -0.001 0.000 0.230 100 R C 2.094 178.532 176.300 0.230 0.000 1.111 100 R CA 1.116 57.327 56.100 0.185 0.000 0.976 100 R CB -0.505 29.849 30.300 0.091 0.000 0.870 100 R HN 0.495 nan 8.270 nan 0.000 0.445 101 G N 0.864 109.760 108.800 0.161 0.000 2.402 101 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.216 101 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.216 101 G C 1.170 176.168 174.900 0.163 0.000 1.162 101 G CA 0.561 45.742 45.100 0.136 0.000 0.777 101 G HN 0.297 nan 8.290 nan 0.000 0.539 102 K N -0.723 119.793 120.400 0.192 0.000 2.057 102 K HA -0.077 4.242 4.320 -0.001 0.000 0.206 102 K C 2.177 178.932 176.600 0.258 0.000 1.050 102 K CA 1.177 57.603 56.287 0.233 0.000 0.935 102 K CB -0.352 32.302 32.500 0.257 0.000 0.715 102 K HN 0.408 nan 8.250 nan 0.000 0.439 103 Y N 1.538 121.953 120.300 0.191 0.000 2.145 103 Y HA -0.260 4.289 4.550 -0.001 0.000 0.286 103 Y C 1.955 177.871 175.900 0.026 0.000 1.145 103 Y CA 1.214 59.329 58.100 0.025 0.000 1.148 103 Y CB -0.211 38.376 38.460 0.211 0.000 0.981 103 Y HN -0.246 nan 8.280 nan 0.000 0.507 104 V N -0.351 119.704 119.914 0.236 0.000 2.407 104 V HA -0.319 3.800 4.120 -0.001 0.000 0.248 104 V C 2.255 178.446 176.094 0.163 0.000 1.055 104 V CA 2.382 64.816 62.300 0.224 0.000 1.049 104 V CB -1.121 30.831 31.823 0.215 0.000 0.662 104 V HN 0.493 nan 8.190 nan 0.000 0.455 105 T N 0.419 115.028 114.554 0.091 0.000 2.746 105 T HA -0.177 4.172 4.350 -0.001 0.000 0.267 105 T C 1.864 176.576 174.700 0.019 0.000 1.039 105 T CA 1.830 63.971 62.100 0.070 0.000 1.142 105 T CB -0.296 68.614 68.868 0.070 0.000 0.866 105 T HN 0.322 nan 8.240 nan 0.000 0.444 106 L N 1.269 122.437 121.223 -0.091 0.000 1.976 106 L HA -0.027 4.313 4.340 -0.001 0.000 0.209 106 L C 2.131 178.917 176.870 -0.141 0.000 1.071 106 L CA 1.631 56.367 54.840 -0.173 0.000 0.746 106 L CB -0.686 41.096 42.059 -0.461 0.000 0.890 106 L HN 0.139 nan 8.230 nan 0.000 0.432 107 I N -0.910 119.478 120.570 -0.304 0.000 2.208 107 I HA -0.319 3.851 4.170 -0.001 0.000 0.245 107 I C 2.337 178.206 176.117 -0.414 0.000 1.097 107 I CA 1.821 62.856 61.300 -0.442 0.000 1.363 107 I CB -1.338 36.242 38.000 -0.699 0.000 1.051 107 I HN 0.349 nan 8.210 nan 0.000 0.413 108 Y N 0.462 120.680 120.300 -0.137 0.000 2.509 108 Y HA -0.026 4.524 4.550 -0.001 0.000 0.270 108 Y C 2.403 178.275 175.900 -0.046 0.000 1.103 108 Y CA 1.076 59.125 58.100 -0.086 0.000 1.278 108 Y CB -0.163 38.257 38.460 -0.066 0.000 1.087 108 Y HN 0.247 nan 8.280 nan 0.000 0.542 109 T N -4.612 110.002 114.554 0.099 0.000 2.975 109 T HA 0.235 4.585 4.350 -0.001 0.000 0.261 109 T C 0.410 175.133 174.700 0.039 0.000 0.984 109 T CA 0.155 62.294 62.100 0.065 0.000 0.911 109 T CB 0.008 68.913 68.868 0.062 0.000 1.127 109 T HN 0.065 nan 8.240 nan 0.000 0.514 110 N N 0.091 118.810 118.700 0.030 0.000 2.609 110 N HA 0.197 4.936 4.740 -0.001 0.000 0.251 110 N C -0.400 175.115 175.510 0.009 0.000 1.526 110 N CA -0.463 52.598 53.050 0.018 0.000 0.931 110 N CB -0.140 38.355 38.487 0.012 0.000 1.460 110 N HN 0.175 nan 8.380 nan 0.000 0.526 111 Y N 0.930 121.163 120.300 -0.112 0.000 2.163 111 Y HA 0.008 4.557 4.550 -0.001 0.000 0.288 111 Y C 1.675 177.519 175.900 -0.094 0.000 1.136 111 Y CA 1.935 59.949 58.100 -0.142 0.000 1.147 111 Y CB 0.287 38.642 38.460 -0.176 0.000 0.987 111 Y HN 0.235 nan 8.280 nan 0.000 0.509 112 E N 0.108 120.250 120.200 -0.096 0.000 2.023 112 E HA -0.223 4.127 4.350 -0.001 0.000 0.196 112 E C 2.016 178.524 176.600 -0.152 0.000 1.003 112 E CA 1.854 58.168 56.400 -0.145 0.000 0.809 112 E CB -0.430 29.250 29.700 -0.032 0.000 0.755 112 E HN 0.491 nan 8.360 nan 0.000 0.449 113 N N -0.928 117.718 118.700 -0.090 0.000 2.368 113 N HA -0.010 4.730 4.740 -0.001 0.000 0.176 113 N C 1.612 177.084 175.510 -0.063 0.000 1.021 113 N CA 1.110 54.121 53.050 -0.065 0.000 0.888 113 N CB -0.018 38.451 38.487 -0.030 0.000 0.995 113 N HN 0.155 nan 8.380 nan 0.000 0.437 114 G N 0.239 108.999 108.800 -0.067 0.000 2.511 114 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.217 114 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.217 114 G C 1.397 176.274 174.900 -0.039 0.000 1.133 114 G CA 0.288 45.370 45.100 -0.031 0.000 0.792 114 G HN 0.307 nan 8.290 nan 0.000 0.539 115 K N 0.734 121.036 120.400 -0.163 0.000 2.034 115 K HA -0.261 4.058 4.320 -0.001 0.000 0.214 115 K C 2.272 178.856 176.600 -0.026 0.000 1.051 115 K CA 1.882 58.062 56.287 -0.179 0.000 0.931 115 K CB -0.240 32.000 32.500 -0.433 0.000 0.715 115 K HN 0.302 nan 8.250 nan 0.000 0.446 116 N N 0.702 119.377 118.700 -0.041 0.000 2.104 116 N HA -0.157 4.582 4.740 -0.001 0.000 0.190 116 N C 1.020 176.555 175.510 0.042 0.000 1.024 116 N CA 2.132 55.182 53.050 -0.000 0.000 0.853 116 N CB -0.168 38.308 38.487 -0.017 0.000 1.008 116 N HN 0.248 nan 8.380 nan 0.000 0.424 117 D N -1.518 118.913 120.400 0.052 0.000 2.178 117 D HA -0.108 4.531 4.640 -0.001 0.000 0.202 117 D C 1.395 177.764 176.300 0.115 0.000 0.974 117 D CA 0.675 54.717 54.000 0.070 0.000 0.841 117 D CB -0.221 40.617 40.800 0.063 0.000 0.953 117 D HN 0.386 nan 8.370 nan 0.000 0.478 118 Y N 1.044 121.357 120.300 0.022 0.000 2.133 118 Y HA -0.192 4.357 4.550 -0.001 0.000 0.287 118 Y C 2.107 178.052 175.900 0.075 0.000 1.134 118 Y CA 1.146 59.278 58.100 0.054 0.000 1.133 118 Y CB -0.326 38.149 38.460 0.024 0.000 0.987 118 Y HN -0.190 nan 8.280 nan 0.000 0.502 119 V N 0.943 120.994 119.914 0.228 0.000 2.568 119 V HA -0.303 3.817 4.120 -0.001 0.000 0.253 119 V C 2.274 178.408 176.094 0.065 0.000 1.072 119 V CA 2.262 64.649 62.300 0.144 0.000 1.084 119 V CB -0.691 31.213 31.823 0.135 0.000 0.676 119 V HN 0.341 nan 8.190 nan 0.000 0.469 120 K N 0.222 120.651 120.400 0.048 0.000 2.167 120 K HA 0.012 4.332 4.320 -0.001 0.000 0.203 120 K C 1.963 178.565 176.600 0.004 0.000 1.052 120 K CA 1.161 57.464 56.287 0.027 0.000 0.956 120 K CB -0.120 32.394 32.500 0.024 0.000 0.735 120 K HN 0.455 nan 8.250 nan 0.000 0.451 121 A N 0.516 123.326 122.820 -0.017 0.000 2.195 121 A HA 0.049 4.369 4.320 -0.001 0.000 0.210 121 A C 1.686 179.238 177.584 -0.053 0.000 1.165 121 A CA 0.018 52.025 52.037 -0.050 0.000 0.806 121 A CB -0.166 18.826 19.000 -0.014 0.000 0.847 121 A HN 0.294 nan 8.150 nan 0.000 0.482 122 L N 1.320 122.518 121.223 -0.041 0.000 2.013 122 L HA -0.081 4.258 4.340 -0.001 0.000 0.212 122 L C -0.558 176.363 176.870 0.084 0.000 1.073 122 L CA 2.767 57.617 54.840 0.016 0.000 0.753 122 L CB -1.006 41.066 42.059 0.022 0.000 0.890 122 L HN 0.238 nan 8.230 nan 0.000 0.432 123 P HA -0.114 nan 4.420 nan 0.000 0.221 123 P C 1.505 178.891 177.300 0.143 0.000 1.145 123 P CA 1.811 65.063 63.100 0.254 0.000 0.795 123 P CB -0.318 31.535 31.700 0.256 0.000 0.775 124 G N -0.922 107.854 108.800 -0.040 0.000 2.464 124 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.217 124 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.217 124 G C 1.162 175.910 174.900 -0.253 0.000 1.138 124 G CA 0.444 45.444 45.100 -0.166 0.000 0.793 124 G HN 0.359 nan 8.290 nan 0.000 0.539 125 H N -0.428 118.589 119.070 -0.088 0.000 2.448 125 H HA 0.264 4.819 4.556 -0.001 0.000 0.292 125 H C 2.367 177.563 175.328 -0.220 0.000 1.035 125 H CA 0.309 56.275 56.048 -0.138 0.000 1.349 125 H CB 0.199 29.913 29.762 -0.080 0.000 1.425 125 H HN 0.195 nan 8.280 nan 0.000 0.539 126 L N 0.483 121.648 121.223 -0.097 0.000 2.395 126 L HA -0.053 4.287 4.340 -0.001 0.000 0.218 126 L C 2.317 178.913 176.870 -0.458 0.000 1.130 126 L CA 0.588 55.283 54.840 -0.241 0.000 0.826 126 L CB -0.126 41.666 42.059 -0.445 0.000 0.941 126 L HN 0.204 nan 8.230 nan 0.000 0.451 127 K N 0.935 121.129 120.400 -0.343 0.000 2.063 127 K HA -0.181 4.138 4.320 -0.001 0.000 0.208 127 K C -0.489 175.998 176.600 -0.188 0.000 1.048 127 K CA 1.504 57.700 56.287 -0.153 0.000 0.928 127 K CB -0.645 31.874 32.500 0.031 0.000 0.713 127 K HN 0.155 nan 8.250 nan 0.000 0.442 128 P HA -0.143 nan 4.420 nan 0.000 0.216 128 P C 0.751 177.861 177.300 -0.317 0.000 1.150 128 P CA 1.243 64.130 63.100 -0.356 0.000 0.837 128 P CB -0.020 31.364 31.700 -0.527 0.000 0.786 129 F N -0.286 119.567 119.950 -0.162 0.000 2.234 129 F HA -0.105 4.422 4.527 -0.001 0.000 0.299 129 F C 2.397 178.079 175.800 -0.197 0.000 1.087 129 F CA 1.021 58.900 58.000 -0.202 0.000 1.340 129 F CB -1.356 37.491 39.000 -0.256 0.000 1.031 129 F HN -0.029 nan 8.300 nan 0.000 0.500 130 E N 0.274 120.461 120.200 -0.023 0.000 2.072 130 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 130 E C 2.064 178.669 176.600 0.010 0.000 0.985 130 E CA 1.981 58.385 56.400 0.006 0.000 0.801 130 E CB -0.482 29.283 29.700 0.108 0.000 0.750 130 E HN 0.233 nan 8.360 nan 0.000 0.452 131 T N 0.932 115.480 114.554 -0.010 0.000 2.788 131 T HA -0.097 4.252 4.350 -0.001 0.000 0.268 131 T C 1.807 176.496 174.700 -0.019 0.000 1.044 131 T CA 1.217 63.309 62.100 -0.014 0.000 1.139 131 T CB -0.239 68.609 68.868 -0.034 0.000 0.867 131 T HN 0.124 nan 8.240 nan 0.000 0.454 132 L N 0.321 121.528 121.223 -0.026 0.000 2.046 132 L HA -0.056 4.284 4.340 -0.001 0.000 0.208 132 L C 2.491 179.345 176.870 -0.027 0.000 1.077 132 L CA 1.132 55.959 54.840 -0.020 0.000 0.747 132 L CB -0.549 41.509 42.059 -0.002 0.000 0.896 132 L HN 0.270 nan 8.230 nan 0.000 0.432 133 L N -0.526 120.671 121.223 -0.044 0.000 2.017 133 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 133 L C 2.902 179.760 176.870 -0.021 0.000 1.073 133 L CA 1.672 56.481 54.840 -0.052 0.000 0.745 133 L CB -0.618 41.391 42.059 -0.084 0.000 0.894 133 L HN 0.411 nan 8.230 nan 0.000 0.432 134 S N -0.730 114.964 115.700 -0.009 0.000 2.382 134 S HA -0.262 4.208 4.470 -0.001 0.000 0.228 134 S C 1.802 176.400 174.600 -0.003 0.000 1.027 134 S CA 1.050 59.249 58.200 -0.001 0.000 0.991 134 S CB -0.461 62.743 63.200 0.006 0.000 0.823 134 S HN 0.492 nan 8.310 nan 0.000 0.469 135 Q N 1.036 120.834 119.800 -0.005 0.000 2.369 135 Q HA 0.124 4.464 4.340 -0.001 0.000 0.206 135 Q C 0.214 176.214 176.000 0.000 0.000 0.963 135 Q CA 0.588 56.389 55.803 -0.003 0.000 0.894 135 Q CB -0.187 28.548 28.738 -0.005 0.000 0.965 135 Q HN 0.533 nan 8.270 nan 0.000 0.475 136 N N 0.689 119.389 118.700 0.000 0.000 2.706 136 N HA 0.057 4.796 4.740 -0.001 0.000 0.240 136 N C -1.170 174.343 175.510 0.006 0.000 1.039 136 N CA -0.033 53.022 53.050 0.007 0.000 0.888 136 N CB 0.287 38.782 38.487 0.013 0.000 1.128 136 N HN 0.025 nan 8.380 nan 0.000 0.512 137 Q N 1.763 121.567 119.800 0.006 0.000 2.475 137 Q HA -0.190 4.150 4.340 -0.001 0.000 0.280 137 Q C 0.605 176.603 176.000 -0.005 0.000 1.234 137 Q CA 0.834 56.639 55.803 0.002 0.000 0.873 137 Q CB -1.796 26.944 28.738 0.004 0.000 1.256 137 Q HN 0.933 nan 8.270 nan 0.000 0.475 138 G N -1.290 107.509 108.800 -0.003 0.000 2.249 138 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.273 138 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.273 138 G C 0.731 175.628 174.900 -0.006 0.000 1.036 138 G CA 0.729 45.826 45.100 -0.004 0.000 0.824 138 G HN 1.615 nan 8.290 nan 0.000 0.504 139 G N -0.685 108.109 108.800 -0.009 0.000 2.225 139 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.267 139 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.267 139 G C 1.006 175.895 174.900 -0.018 0.000 1.024 139 G CA 1.454 46.548 45.100 -0.010 0.000 0.784 139 G HN 1.181 nan 8.290 nan 0.000 0.507 140 K N -0.661 119.716 120.400 -0.038 0.000 2.186 140 K HA 0.460 4.780 4.320 -0.001 0.000 0.202 140 K C 2.363 178.875 176.600 -0.147 0.000 1.052 140 K CA 1.376 57.622 56.287 -0.069 0.000 0.965 140 K CB -0.080 32.392 32.500 -0.048 0.000 0.746 140 K HN 0.584 nan 8.250 nan 0.000 0.457 141 A N 0.375 123.108 122.820 -0.146 0.000 3.513 141 A HA 0.412 4.731 4.320 -0.001 0.000 0.195 141 A C 0.072 177.325 177.584 -0.552 0.000 2.063 141 A CA -0.012 51.848 52.037 -0.295 0.000 1.375 141 A CB -0.244 18.740 19.000 -0.026 0.000 1.204 141 A HN 0.147 nan 8.150 nan 0.000 0.385 142 F N -3.004 116.975 119.950 0.049 0.000 2.679 142 F HA 0.498 5.025 4.527 0.000 0.000 0.341 142 F C 0.961 176.786 175.800 0.042 0.000 1.095 142 F CA -0.578 57.479 58.000 0.095 0.000 1.004 142 F CB 1.020 40.025 39.000 0.008 0.000 1.388 142 F HN 0.276 nan 8.300 nan 0.000 0.505 143 I N 0.624 121.325 120.570 0.219 0.000 2.264 143 I HA -0.073 4.097 4.170 -0.001 0.000 0.248 143 I C 0.034 176.155 176.117 0.007 0.000 1.111 143 I CA 1.582 62.873 61.300 -0.014 0.000 1.382 143 I CB -0.022 37.904 38.000 -0.124 0.000 1.060 143 I HN 0.109 nan 8.210 nan 0.000 0.418 144 V N 0.540 120.478 119.914 0.039 0.000 2.612 144 V HA 0.701 4.820 4.120 -0.001 0.000 0.301 144 V C 0.181 176.305 176.094 0.049 0.000 1.059 144 V CA -0.261 62.052 62.300 0.021 0.000 0.886 144 V CB 0.617 32.426 31.823 -0.023 0.000 1.007 144 V HN 0.634 nan 8.190 nan 0.000 0.426 145 G N 4.902 113.740 108.800 0.063 0.000 2.568 145 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.222 145 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.222 145 G C -0.105 174.872 174.900 0.128 0.000 1.321 145 G CA 0.591 45.734 45.100 0.071 0.000 0.893 145 G HN 0.705 nan 8.290 nan 0.000 0.569 146 D N 0.398 120.870 120.400 0.120 0.000 2.455 146 D HA 0.242 4.881 4.640 -0.001 0.000 0.228 146 D C 1.226 177.669 176.300 0.238 0.000 1.070 146 D CA 0.656 54.765 54.000 0.182 0.000 0.881 146 D CB 0.370 41.233 40.800 0.105 0.000 1.087 146 D HN 0.521 nan 8.370 nan 0.000 0.498 147 Q N 0.512 120.319 119.800 0.012 0.000 2.215 147 Q HA 0.426 4.765 4.340 -0.001 0.000 0.256 147 Q C -0.532 175.023 176.000 -0.742 0.000 0.972 147 Q CA -0.867 54.785 55.803 -0.251 0.000 0.889 147 Q CB 2.701 31.356 28.738 -0.138 0.000 1.281 147 Q HN 0.164 nan 8.270 nan 0.000 0.456 148 I N 1.541 121.400 120.570 -1.186 0.000 2.588 148 I HA 0.036 4.205 4.170 -0.001 0.000 0.283 148 I C -0.169 175.659 176.117 -0.480 0.000 1.119 148 I CA 0.461 61.030 61.300 -1.218 0.000 1.419 148 I CB 0.482 37.866 38.000 -1.026 0.000 1.394 148 I HN 0.752 nan 8.210 nan 0.000 0.562 149 S N 5.462 120.939 115.700 -0.371 0.000 2.745 149 S HA 0.372 4.841 4.470 -0.001 0.000 0.306 149 S C 0.571 175.147 174.600 -0.041 0.000 1.137 149 S CA -0.677 57.429 58.200 -0.157 0.000 0.900 149 S CB 1.105 64.161 63.200 -0.239 0.000 1.176 149 S HN 0.648 nan 8.310 nan 0.000 0.520 150 F N 0.070 119.986 119.950 -0.057 0.000 2.269 150 F HA 0.248 4.775 4.527 -0.001 0.000 0.301 150 F C 2.228 178.013 175.800 -0.026 0.000 1.082 150 F CA 0.664 58.663 58.000 -0.002 0.000 1.360 150 F CB -1.185 37.685 39.000 -0.217 0.000 1.041 150 F HN 0.617 nan 8.300 nan 0.000 0.512 151 A N 0.820 123.026 122.820 -1.025 0.000 1.972 151 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 151 A C 2.032 179.415 177.584 -0.335 0.000 1.169 151 A CA 1.828 53.430 52.037 -0.725 0.000 0.635 151 A CB -0.996 17.542 19.000 -0.770 0.000 0.810 151 A HN 0.515 nan 8.150 nan 0.000 0.446 152 D N -1.289 118.941 120.400 -0.283 0.000 2.117 152 D HA -0.145 4.494 4.640 -0.001 0.000 0.198 152 D C 1.633 177.810 176.300 -0.205 0.000 0.982 152 D CA 1.438 55.331 54.000 -0.178 0.000 0.828 152 D CB -0.223 40.432 40.800 -0.240 0.000 0.967 152 D HN 0.632 nan 8.370 nan 0.000 0.464 153 Y N 1.340 121.567 120.300 -0.121 0.000 2.200 153 Y HA -0.105 4.444 4.550 -0.001 0.000 0.290 153 Y C 2.247 178.074 175.900 -0.122 0.000 1.137 153 Y CA 0.822 58.849 58.100 -0.122 0.000 1.163 153 Y CB -0.586 37.784 38.460 -0.150 0.000 0.988 153 Y HN 0.001 nan 8.280 nan 0.000 0.518 154 N N 0.096 118.805 118.700 0.015 0.000 2.216 154 N HA -0.167 4.572 4.740 -0.001 0.000 0.183 154 N C 1.858 177.294 175.510 -0.124 0.000 1.017 154 N CA 0.722 53.739 53.050 -0.055 0.000 0.861 154 N CB -0.117 38.334 38.487 -0.060 0.000 0.986 154 N HN 0.239 nan 8.380 nan 0.000 0.428 155 L N 1.238 122.357 121.223 -0.172 0.000 2.056 155 L HA -0.041 4.299 4.340 -0.001 0.000 0.207 155 L C 2.124 178.902 176.870 -0.153 0.000 1.078 155 L CA 1.115 55.792 54.840 -0.271 0.000 0.749 155 L CB -0.821 41.029 42.059 -0.348 0.000 0.901 155 L HN 0.193 nan 8.230 nan 0.000 0.433 156 L N -0.207 120.995 121.223 -0.036 0.000 2.042 156 L HA -0.229 4.111 4.340 -0.001 0.000 0.210 156 L C 2.121 178.974 176.870 -0.029 0.000 1.076 156 L CA 2.316 57.154 54.840 -0.002 0.000 0.749 156 L CB -0.898 41.134 42.059 -0.044 0.000 0.893 156 L HN 0.471 nan 8.230 nan 0.000 0.432 157 D N -1.157 119.222 120.400 -0.035 0.000 2.117 157 D HA -0.227 4.412 4.640 -0.001 0.000 0.197 157 D C 2.140 178.393 176.300 -0.078 0.000 0.987 157 D CA 1.263 55.249 54.000 -0.023 0.000 0.829 157 D CB -0.112 40.681 40.800 -0.013 0.000 0.961 157 D HN 0.312 nan 8.370 nan 0.000 0.460 158 L N 0.085 121.214 121.223 -0.157 0.000 2.046 158 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 158 L C 2.064 178.740 176.870 -0.324 0.000 1.077 158 L CA 1.483 56.154 54.840 -0.280 0.000 0.747 158 L CB -0.339 41.512 42.059 -0.347 0.000 0.896 158 L HN 0.180 nan 8.230 nan 0.000 0.432 159 L N -1.616 119.480 121.223 -0.211 0.000 2.109 159 L HA -0.180 4.159 4.340 -0.001 0.000 0.207 159 L C 2.461 179.336 176.870 0.008 0.000 1.086 159 L CA 0.869 55.643 54.840 -0.111 0.000 0.760 159 L CB -0.548 41.473 42.059 -0.063 0.000 0.910 159 L HN 0.282 nan 8.230 nan 0.000 0.437 160 L N 0.380 121.610 121.223 0.013 0.000 2.046 160 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 160 L C 2.571 179.490 176.870 0.083 0.000 1.077 160 L CA 1.476 56.351 54.840 0.059 0.000 0.747 160 L CB -0.470 41.630 42.059 0.068 0.000 0.896 160 L HN 0.360 nan 8.230 nan 0.000 0.432 161 I N -3.857 116.750 120.570 0.062 0.000 2.676 161 I HA -0.188 3.982 4.170 -0.001 0.000 0.259 161 I C 2.079 178.297 176.117 0.169 0.000 1.194 161 I CA 1.259 62.601 61.300 0.071 0.000 1.473 161 I CB -0.589 37.364 38.000 -0.079 0.000 1.096 161 I HN 0.169 nan 8.210 nan 0.000 0.443 162 H N 1.184 120.249 119.070 -0.009 0.000 2.535 162 H HA 0.097 4.653 4.556 -0.001 0.000 0.273 162 H C 1.970 177.372 175.328 0.124 0.000 0.983 162 H CA 0.860 56.967 56.048 0.099 0.000 1.238 162 H CB -0.024 29.797 29.762 0.099 0.000 1.412 162 H HN 0.513 nan 8.280 nan 0.000 0.562 163 Q N -0.431 119.490 119.800 0.202 0.000 2.331 163 Q HA -0.012 4.328 4.340 -0.001 0.000 0.203 163 Q C 1.847 177.923 176.000 0.127 0.000 0.944 163 Q CA 0.821 56.714 55.803 0.150 0.000 0.892 163 Q CB 0.533 29.342 28.738 0.118 0.000 0.983 163 Q HN 0.297 nan 8.270 nan 0.000 0.482 164 V N 0.930 120.920 119.914 0.127 0.000 2.535 164 V HA -0.167 3.953 4.120 -0.001 0.000 0.246 164 V C 2.039 178.206 176.094 0.122 0.000 1.045 164 V CA 0.892 63.257 62.300 0.108 0.000 1.058 164 V CB -0.312 31.572 31.823 0.100 0.000 0.689 164 V HN 0.376 nan 8.190 nan 0.000 0.461 165 L N 0.650 121.964 121.223 0.152 0.000 2.005 165 L HA 0.128 4.467 4.340 -0.001 0.000 0.207 165 L C 1.210 178.162 176.870 0.136 0.000 1.072 165 L CA 2.324 57.260 54.840 0.158 0.000 0.744 165 L CB -0.588 41.575 42.059 0.173 0.000 0.895 165 L HN 0.374 nan 8.230 nan 0.000 0.433 166 A N -0.628 122.278 122.820 0.144 0.000 2.709 166 A HA 0.496 4.816 4.320 -0.001 0.000 0.332 166 A C -1.739 175.921 177.584 0.126 0.000 1.241 166 A CA -1.133 50.984 52.037 0.133 0.000 0.782 166 A CB 0.595 19.688 19.000 0.156 0.000 1.109 166 A HN 0.151 nan 8.150 nan 0.000 0.472 167 P HA -0.241 nan 4.420 nan 0.000 0.226 167 P C 1.204 178.558 177.300 0.091 0.000 1.154 167 P CA 2.551 65.704 63.100 0.088 0.000 0.918 167 P CB 0.368 32.109 31.700 0.068 0.000 0.790 168 G N -1.976 106.878 108.800 0.091 0.000 4.222 168 G HA2 0.137 4.097 3.960 -0.001 0.000 0.301 168 G HA3 0.137 4.097 3.960 -0.001 0.000 0.301 168 G C 0.878 175.850 174.900 0.119 0.000 1.171 168 G CA 0.013 45.167 45.100 0.091 0.000 0.937 168 G HN 0.390 nan 8.290 nan 0.000 0.557 169 C N -1.313 118.081 119.300 0.157 0.000 2.472 169 C HA 0.266 4.725 4.460 -0.001 0.000 0.278 169 C C 1.951 177.127 174.990 0.311 0.000 1.447 169 C CA -0.030 59.118 59.018 0.216 0.000 1.773 169 C CB -1.006 26.870 27.740 0.227 0.000 1.793 169 C HN 0.353 nan 8.230 nan 0.000 0.544 170 L N 0.554 121.933 121.223 0.259 0.000 2.640 170 L HA 0.156 4.496 4.340 -0.001 0.000 0.230 170 L C 1.673 178.689 176.870 0.243 0.000 1.123 170 L CA 0.221 55.262 54.840 0.334 0.000 0.900 170 L CB -0.410 41.778 42.059 0.215 0.000 1.146 170 L HN 0.143 nan 8.230 nan 0.000 0.484 171 D N 1.011 121.489 120.400 0.129 0.000 2.158 171 D HA -0.181 4.459 4.640 -0.001 0.000 0.197 171 D C 1.339 177.608 176.300 -0.051 0.000 0.995 171 D CA 1.375 55.398 54.000 0.040 0.000 0.846 171 D CB -0.130 40.682 40.800 0.020 0.000 0.941 171 D HN 0.238 nan 8.370 nan 0.000 0.456 172 N N -0.791 117.792 118.700 -0.194 0.000 2.449 172 N HA 0.045 4.785 4.740 -0.001 0.000 0.191 172 N C -0.671 174.395 175.510 -0.740 0.000 1.161 172 N CA 0.106 52.865 53.050 -0.484 0.000 0.863 172 N CB 0.083 38.181 38.487 -0.649 0.000 0.980 172 N HN 0.075 nan 8.380 nan 0.000 0.458 173 F N -0.913 119.050 119.950 0.021 0.000 2.691 173 F HA 0.376 4.903 4.527 -0.001 0.000 0.371 173 F C -1.781 174.032 175.800 0.021 0.000 1.159 173 F CA -2.265 55.747 58.000 0.020 0.000 1.174 173 F CB 2.019 41.037 39.000 0.030 0.000 1.419 173 F HN -0.145 nan 8.300 nan 0.000 0.514 174 P HA -0.179 nan 4.420 nan 0.000 0.214 174 P C 1.899 179.254 177.300 0.092 0.000 1.163 174 P CA 1.583 64.731 63.100 0.080 0.000 0.889 174 P CB 0.380 32.105 31.700 0.042 0.000 0.790 175 L N -1.585 119.695 121.223 0.095 0.000 2.012 175 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 175 L C 2.536 179.462 176.870 0.093 0.000 1.073 175 L CA 1.438 56.323 54.840 0.074 0.000 0.748 175 L CB -1.116 40.971 42.059 0.048 0.000 0.891 175 L HN -0.039 nan 8.230 nan 0.000 0.431 176 L N -0.962 120.322 121.223 0.101 0.000 2.141 176 L HA -0.160 4.179 4.340 -0.001 0.000 0.209 176 L C 2.674 179.633 176.870 0.148 0.000 1.094 176 L CA 0.801 55.694 54.840 0.087 0.000 0.763 176 L CB -0.336 41.742 42.059 0.032 0.000 0.908 176 L HN 0.204 nan 8.230 nan 0.000 0.437 177 S N -0.221 115.562 115.700 0.138 0.000 2.371 177 S HA -0.093 4.377 4.470 -0.001 0.000 0.224 177 S C 2.146 176.797 174.600 0.085 0.000 1.029 177 S CA 1.119 59.386 58.200 0.112 0.000 0.978 177 S CB -0.122 63.138 63.200 0.100 0.000 0.833 177 S HN 0.498 nan 8.310 nan 0.000 0.466 178 A N 0.243 123.112 122.820 0.081 0.000 1.929 178 A HA -0.012 4.307 4.320 -0.001 0.000 0.216 178 A C 1.895 179.504 177.584 0.041 0.000 1.176 178 A CA 1.073 53.137 52.037 0.045 0.000 0.628 178 A CB -0.828 18.192 19.000 0.033 0.000 0.816 178 A HN 0.579 nan 8.150 nan 0.000 0.444 179 Y N 0.735 121.003 120.300 -0.053 0.000 2.181 179 Y HA -0.199 4.351 4.550 -0.001 0.000 0.288 179 Y C 2.200 178.054 175.900 -0.077 0.000 1.146 179 Y CA 2.119 60.166 58.100 -0.088 0.000 1.164 179 Y CB -0.220 38.189 38.460 -0.084 0.000 0.982 179 Y HN 0.069 nan 8.280 nan 0.000 0.515 180 V N 0.365 120.299 119.914 0.033 0.000 2.427 180 V HA -0.262 3.858 4.120 -0.001 0.000 0.248 180 V C 2.654 178.697 176.094 -0.085 0.000 1.051 180 V CA 1.644 63.915 62.300 -0.049 0.000 1.048 180 V CB -1.489 30.366 31.823 0.052 0.000 0.666 180 V HN 0.561 nan 8.190 nan 0.000 0.456 181 A N -0.040 122.752 122.820 -0.045 0.000 1.930 181 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 181 A C 2.390 179.928 177.584 -0.078 0.000 1.175 181 A CA 1.934 53.947 52.037 -0.041 0.000 0.627 181 A CB -0.473 18.518 19.000 -0.015 0.000 0.815 181 A HN 0.481 nan 8.150 nan 0.000 0.443 182 R N -0.929 119.494 120.500 -0.127 0.000 2.061 182 R HA -0.056 4.283 4.340 -0.001 0.000 0.230 182 R C 1.808 177.996 176.300 -0.186 0.000 1.140 182 R CA 1.469 57.472 56.100 -0.161 0.000 0.940 182 R CB -0.403 29.768 30.300 -0.214 0.000 0.839 182 R HN 0.374 nan 8.270 nan 0.000 0.429 183 L N 0.542 121.591 121.223 -0.290 0.000 2.191 183 L HA -0.082 4.257 4.340 -0.001 0.000 0.212 183 L C 2.210 179.002 176.870 -0.130 0.000 1.103 183 L CA 1.474 56.163 54.840 -0.251 0.000 0.769 183 L CB -0.268 41.538 42.059 -0.421 0.000 0.908 183 L HN 0.134 nan 8.230 nan 0.000 0.438 184 S N -0.952 114.686 115.700 -0.103 0.000 2.461 184 S HA 0.029 4.499 4.470 -0.001 0.000 0.228 184 S C 2.111 176.703 174.600 -0.015 0.000 1.005 184 S CA 0.725 58.904 58.200 -0.035 0.000 0.942 184 S CB -0.143 63.046 63.200 -0.018 0.000 0.776 184 S HN 0.468 nan 8.310 nan 0.000 0.514 185 A N 1.633 124.434 122.820 -0.033 0.000 2.066 185 A HA 0.055 4.374 4.320 -0.001 0.000 0.218 185 A C 1.045 178.627 177.584 -0.004 0.000 1.157 185 A CA 0.297 52.324 52.037 -0.017 0.000 0.670 185 A CB -0.234 18.748 19.000 -0.030 0.000 0.804 185 A HN 0.378 nan 8.150 nan 0.000 0.453 186 R N 0.831 121.328 120.500 -0.005 0.000 2.480 186 R HA 0.062 4.401 4.340 -0.001 0.000 0.303 186 R C -1.420 174.900 176.300 0.033 0.000 0.985 186 R CA -0.752 55.358 56.100 0.016 0.000 1.051 186 R CB 0.188 30.502 30.300 0.023 0.000 0.935 186 R HN 0.309 nan 8.270 nan 0.000 0.410 187 P HA -0.287 nan 4.420 nan 0.000 0.217 187 P C 0.398 177.733 177.300 0.059 0.000 1.158 187 P CA 1.544 64.670 63.100 0.042 0.000 0.887 187 P CB 0.206 31.928 31.700 0.036 0.000 0.792 188 K N -0.311 120.127 120.400 0.064 0.000 2.026 188 K HA -0.048 4.272 4.320 -0.001 0.000 0.208 188 K C 2.465 179.130 176.600 0.108 0.000 1.048 188 K CA 1.065 57.400 56.287 0.080 0.000 0.929 188 K CB -0.999 31.542 32.500 0.069 0.000 0.713 188 K HN 0.306 nan 8.250 nan 0.000 0.439 189 I N 1.078 121.706 120.570 0.097 0.000 2.202 189 I HA -0.251 3.918 4.170 -0.001 0.000 0.242 189 I C 2.652 178.856 176.117 0.146 0.000 1.091 189 I CA 1.078 62.450 61.300 0.122 0.000 1.368 189 I CB -0.276 37.773 38.000 0.083 0.000 1.058 189 I HN 0.185 nan 8.210 nan 0.000 0.410 190 K N 1.402 121.859 120.400 0.095 0.000 2.074 190 K HA -0.232 4.087 4.320 -0.001 0.000 0.209 190 K C 2.165 178.820 176.600 0.091 0.000 1.048 190 K CA 1.683 58.017 56.287 0.079 0.000 0.926 190 K CB -0.117 32.414 32.500 0.052 0.000 0.713 190 K HN 0.322 nan 8.250 nan 0.000 0.444 191 A N 0.353 123.237 122.820 0.107 0.000 1.933 191 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 191 A C 1.947 179.614 177.584 0.137 0.000 1.175 191 A CA 1.201 53.301 52.037 0.105 0.000 0.628 191 A CB -0.668 18.394 19.000 0.103 0.000 0.814 191 A HN 0.509 nan 8.150 nan 0.000 0.444 192 F N 0.522 120.486 119.950 0.023 0.000 2.163 192 F HA -0.013 4.514 4.527 -0.000 0.000 0.297 192 F C 1.798 177.572 175.800 -0.042 0.000 1.094 192 F CA 1.344 59.347 58.000 0.005 0.000 1.290 192 F CB -0.200 38.794 39.000 -0.009 0.000 1.017 192 F HN 0.109 nan 8.300 nan 0.000 0.483 193 L N -0.654 120.557 121.223 -0.020 0.000 2.362 193 L HA -0.136 4.204 4.340 -0.001 0.000 0.219 193 L C 1.450 178.387 176.870 0.112 0.000 1.134 193 L CA 1.044 55.870 54.840 -0.023 0.000 0.807 193 L CB -0.630 41.475 42.059 0.078 0.000 0.927 193 L HN 0.064 nan 8.230 nan 0.000 0.447 194 S N -0.961 114.766 115.700 0.045 0.000 2.602 194 S HA 0.090 4.559 4.470 -0.001 0.000 0.240 194 S C 0.621 175.228 174.600 0.011 0.000 0.992 194 S CA -0.379 57.845 58.200 0.039 0.000 0.971 194 S CB 0.261 63.483 63.200 0.037 0.000 0.855 194 S HN 0.407 nan 8.310 nan 0.000 0.481 195 S N 2.182 117.866 115.700 -0.026 0.000 2.554 195 S HA 0.372 4.842 4.470 -0.001 0.000 0.278 195 S C -1.594 172.984 174.600 -0.037 0.000 1.242 195 S CA -1.233 56.942 58.200 -0.041 0.000 1.051 195 S CB 1.399 64.549 63.200 -0.083 0.000 0.986 195 S HN 0.010 nan 8.310 nan 0.000 0.502 196 P HA -0.233 nan 4.420 nan 0.000 0.215 196 P C 1.253 178.539 177.300 -0.024 0.000 1.153 196 P CA 1.676 64.762 63.100 -0.024 0.000 0.853 196 P CB -0.109 31.584 31.700 -0.013 0.000 0.788 197 E N -0.711 119.482 120.200 -0.011 0.000 2.267 197 E HA -0.256 4.094 4.350 -0.001 0.000 0.197 197 E C 2.033 178.648 176.600 0.025 0.000 0.998 197 E CA 1.100 57.511 56.400 0.018 0.000 0.830 197 E CB -0.864 28.865 29.700 0.048 0.000 0.751 197 E HN 0.359 nan 8.360 nan 0.000 0.491 198 H N 0.724 119.686 119.070 -0.181 0.000 2.388 198 H HA 0.092 4.648 4.556 -0.001 0.000 0.304 198 H C 1.927 177.181 175.328 -0.123 0.000 1.049 198 H CA 1.398 57.298 56.048 -0.246 0.000 1.371 198 H CB -0.135 29.258 29.762 -0.616 0.000 1.436 198 H HN 0.025 nan 8.280 nan 0.000 0.544 199 V N 1.503 121.260 119.914 -0.262 0.000 2.295 199 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 199 V C 1.765 177.759 176.094 -0.167 0.000 1.049 199 V CA 2.035 64.180 62.300 -0.259 0.000 1.024 199 V CB -0.519 31.232 31.823 -0.120 0.000 0.648 199 V HN 0.543 nan 8.190 nan 0.000 0.447 200 N N 0.140 118.783 118.700 -0.096 0.000 2.520 200 N HA -0.091 4.648 4.740 -0.001 0.000 0.185 200 N C 1.098 176.581 175.510 -0.046 0.000 1.068 200 N CA 0.501 53.517 53.050 -0.055 0.000 0.911 200 N CB -0.358 38.112 38.487 -0.027 0.000 0.961 200 N HN 0.487 nan 8.380 nan 0.000 0.446 201 R N 2.027 122.491 120.500 -0.059 0.000 2.254 201 R HA 0.206 4.545 4.340 -0.001 0.000 0.318 201 R C -2.452 173.826 176.300 -0.036 0.000 1.031 201 R CA -1.431 54.660 56.100 -0.015 0.000 0.905 201 R CB 0.982 31.308 30.300 0.043 0.000 1.050 201 R HN -0.039 nan 8.270 nan 0.000 0.456 202 P HA 0.027 nan 4.420 nan 0.000 0.274 202 P C 0.562 177.880 177.300 0.030 0.000 1.231 202 P CA -0.090 63.004 63.100 -0.011 0.000 0.790 202 P CB 0.990 32.680 31.700 -0.017 0.000 0.951 203 I N 1.165 121.754 120.570 0.032 0.000 2.113 203 I HA -0.220 3.950 4.170 -0.001 0.000 0.238 203 I C 1.120 177.314 176.117 0.128 0.000 1.070 203 I CA 1.639 62.994 61.300 0.092 0.000 1.332 203 I CB -0.479 37.582 38.000 0.101 0.000 1.044 203 I HN 0.451 nan 8.210 nan 0.000 0.402 204 N N -0.537 118.202 118.700 0.065 0.000 2.525 204 N HA 0.383 5.122 4.740 -0.001 0.000 0.288 204 N C 0.366 175.877 175.510 0.002 0.000 1.242 204 N CA -0.283 52.803 53.050 0.062 0.000 0.905 204 N CB 1.139 39.568 38.487 -0.097 0.000 1.258 204 N HN 0.050 nan 8.380 nan 0.000 0.551 205 G N -0.329 108.498 108.800 0.044 0.000 3.518 205 G HA2 0.013 3.972 3.960 -0.001 0.000 0.273 205 G HA3 0.013 3.972 3.960 -0.001 0.000 0.273 205 G C 0.098 174.948 174.900 -0.084 0.000 1.199 205 G CA -0.161 44.926 45.100 -0.022 0.000 0.899 205 G HN 0.710 nan 8.290 nan 0.000 0.533 206 N N -1.791 116.792 118.700 -0.194 0.000 2.193 206 N HA 0.146 4.885 4.740 -0.001 0.000 0.236 206 N C 1.270 176.642 175.510 -0.230 0.000 1.347 206 N CA 0.292 53.209 53.050 -0.220 0.000 0.812 206 N CB -0.050 38.244 38.487 -0.321 0.000 1.297 206 N HN 0.345 nan 8.380 nan 0.000 0.499 207 G N 0.658 109.339 108.800 -0.198 0.000 2.245 207 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.264 207 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.264 207 G C -0.316 174.434 174.900 -0.250 0.000 0.985 207 G CA 0.641 45.634 45.100 -0.178 0.000 0.625 207 G HN 0.492 nan 8.290 nan 0.000 0.536 208 K N 1.159 121.322 120.400 -0.396 0.000 2.201 208 K HA 0.542 4.862 4.320 -0.001 0.000 0.278 208 K C 0.583 176.888 176.600 -0.492 0.000 1.027 208 K CA -0.091 55.824 56.287 -0.621 0.000 0.909 208 K CB 0.885 32.773 32.500 -1.021 0.000 1.062 208 K HN 0.712 nan 8.250 nan 0.000 0.465 209 Q N 0.000 119.579 119.800 -0.368 0.000 2.315 209 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 209 Q CA 0.000 55.731 55.803 -0.120 0.000 1.022 209 Q CB 0.000 28.718 28.738 -0.034 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481