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_A 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 0.000 177.138 177.300 -0.271 0.000 1.155 1 P CA 0.000 62.781 63.100 -0.532 0.000 0.800 1 P CB 0.000 31.375 31.700 -0.541 0.000 0.726 2 P HA 0.275 nan 4.420 nan 0.000 0.274 2 P C -1.200 175.941 177.300 -0.264 0.000 1.237 2 P CA -0.107 62.832 63.100 -0.268 0.000 0.793 2 P CB 0.536 32.161 31.700 -0.124 0.000 0.977 3 Y N -0.410 119.872 120.300 -0.031 0.000 2.334 3 Y HA 0.456 5.006 4.550 0.000 0.000 0.328 3 Y C 0.858 176.707 175.900 -0.085 0.000 1.130 3 Y CA -0.164 57.864 58.100 -0.120 0.000 1.163 3 Y CB 1.372 39.905 38.460 0.122 0.000 1.207 3 Y HN 0.233 nan 8.280 nan 0.000 0.471 4 T N 4.486 118.960 114.554 -0.133 0.000 3.032 4 T HA 0.569 4.920 4.350 0.001 0.000 0.312 4 T C -0.807 173.882 174.700 -0.018 0.000 1.078 4 T CA -0.599 61.493 62.100 -0.013 0.000 1.028 4 T CB 0.895 69.728 68.868 -0.057 0.000 1.091 4 T HN 0.354 nan 8.240 nan 0.000 0.457 5 I N 2.706 123.386 120.570 0.184 0.000 2.389 5 I HA 0.503 4.673 4.170 0.001 0.000 0.288 5 I C -0.585 175.635 176.117 0.172 0.000 0.999 5 I CA -1.126 60.298 61.300 0.207 0.000 1.129 5 I CB 1.837 39.961 38.000 0.206 0.000 1.288 5 I HN 0.271 nan 8.210 nan 0.000 0.444 6 V N 7.347 127.342 119.914 0.134 0.000 2.357 6 V HA 0.477 4.598 4.120 0.001 0.000 0.284 6 V C -0.860 175.338 176.094 0.172 0.000 1.018 6 V CA -0.545 61.831 62.300 0.126 0.000 0.841 6 V CB 1.099 32.972 31.823 0.085 0.000 0.991 6 V HN 0.583 nan 8.190 nan 0.000 0.437 7 Y N 4.465 124.735 120.300 -0.051 0.000 2.788 7 Y HA 0.624 5.175 4.550 0.001 0.000 0.335 7 Y C -0.947 174.851 175.900 -0.171 0.000 1.287 7 Y CA -1.858 56.139 58.100 -0.172 0.000 1.068 7 Y CB 1.345 39.785 38.460 -0.034 0.000 1.340 7 Y HN 0.451 nan 8.280 nan 0.000 0.449 8 F N 3.834 123.395 119.950 -0.650 0.000 2.440 8 F HA 0.320 4.848 4.527 0.001 0.000 0.323 8 F C -1.450 174.202 175.800 -0.245 0.000 1.192 8 F CA -1.854 55.860 58.000 -0.478 0.000 1.252 8 F CB 0.038 38.634 39.000 -0.674 0.000 1.214 8 F HN 0.213 nan 8.300 nan 0.000 0.578 9 P HA 0.044 nan 4.420 nan 0.000 0.261 9 P C -0.686 176.672 177.300 0.098 0.000 1.650 9 P CA 0.511 63.673 63.100 0.104 0.000 0.846 9 P CB -0.461 31.289 31.700 0.084 0.000 1.758 10 V N -3.649 116.336 119.914 0.119 0.000 3.102 10 V HA 0.477 4.598 4.120 0.001 0.000 0.312 10 V C 1.409 177.693 176.094 0.316 0.000 1.135 10 V CA -1.213 61.181 62.300 0.157 0.000 1.022 10 V CB 2.319 34.203 31.823 0.101 0.000 1.056 10 V HN -0.167 nan 8.190 nan 0.000 0.436 11 R N 1.402 122.066 120.500 0.275 0.000 2.065 11 R HA 0.260 4.600 4.340 0.001 0.000 0.224 11 R C 1.800 178.311 176.300 0.352 0.000 1.161 11 R CA 1.478 57.758 56.100 0.300 0.000 0.923 11 R CB -1.024 29.416 30.300 0.233 0.000 0.822 11 R HN 1.405 nan 8.270 nan 0.000 0.437 12 G N 1.298 110.283 108.800 0.310 0.000 2.698 12 G HA2 -0.410 3.551 3.960 0.001 0.000 0.337 12 G HA3 -0.410 3.551 3.960 0.001 0.000 0.337 12 G C 0.340 175.340 174.900 0.166 0.000 1.286 12 G CA 0.940 46.227 45.100 0.313 0.000 1.000 12 G HN 0.437 nan 8.290 nan 0.000 0.547 13 R N -0.250 120.305 120.500 0.093 0.000 2.547 13 R HA 0.372 4.712 4.340 0.001 0.000 0.258 13 R C 0.615 176.712 176.300 -0.338 0.000 1.115 13 R CA 0.457 56.487 56.100 -0.116 0.000 1.152 13 R CB -0.443 29.805 30.300 -0.087 0.000 1.221 13 R HN 0.387 nan 8.270 nan 0.000 0.539 14 C N -1.774 117.349 119.300 -0.296 0.000 4.027 14 C HA 0.139 4.599 4.460 0.001 0.000 0.351 14 C C 1.717 176.622 174.990 -0.143 0.000 1.634 14 C CA -0.402 58.427 59.018 -0.314 0.000 1.897 14 C CB 0.636 28.111 27.740 -0.442 0.000 2.949 14 C HN 0.407 nan 8.230 nan 0.000 0.684 15 E N 2.201 122.392 120.200 -0.016 0.000 2.274 15 E HA 0.049 4.400 4.350 0.001 0.000 0.194 15 E C 2.039 178.610 176.600 -0.049 0.000 0.996 15 E CA 1.250 57.695 56.400 0.075 0.000 0.840 15 E CB -0.015 29.803 29.700 0.196 0.000 0.772 15 E HN 0.613 nan 8.360 nan 0.000 0.491 16 A N 0.832 123.589 122.820 -0.105 0.000 1.854 16 A HA -0.150 4.170 4.320 0.001 0.000 0.214 16 A C 2.238 179.649 177.584 -0.289 0.000 1.192 16 A CA 1.798 53.755 52.037 -0.134 0.000 0.611 16 A CB -0.668 18.273 19.000 -0.098 0.000 0.832 16 A HN 0.462 nan 8.150 nan 0.000 0.442 17 M N -1.421 117.956 119.600 -0.371 0.000 2.296 17 M HA -0.026 4.454 4.480 0.001 0.000 0.265 17 M C 1.868 177.735 176.300 -0.721 0.000 1.064 17 M CA 1.724 56.694 55.300 -0.550 0.000 1.109 17 M CB -0.386 31.858 32.600 -0.593 0.000 1.396 17 M HN 0.210 nan 8.290 nan 0.000 0.430 18 R N 0.372 120.473 120.500 -0.665 0.000 2.148 18 R HA 0.138 4.478 4.340 0.001 0.000 0.223 18 R C 2.152 177.817 176.300 -1.058 0.000 1.088 18 R CA 1.409 56.951 56.100 -0.929 0.000 0.985 18 R CB -0.227 29.841 30.300 -0.387 0.000 0.880 18 R HN 0.497 nan 8.270 nan 0.000 0.451 19 M N 0.184 119.303 119.600 -0.801 0.000 2.236 19 M HA -0.087 4.394 4.480 0.001 0.000 0.266 19 M C 2.256 178.189 176.300 -0.613 0.000 1.070 19 M CA 1.185 56.069 55.300 -0.694 0.000 1.137 19 M CB -0.115 32.331 32.600 -0.257 0.000 1.378 19 M HN 0.204 nan 8.290 nan 0.000 0.426 20 L N 0.751 121.472 121.223 -0.837 0.000 1.994 20 L HA -0.229 4.112 4.340 0.001 0.000 0.208 20 L C 2.213 178.670 176.870 -0.688 0.000 1.071 20 L CA 1.473 55.612 54.840 -1.169 0.000 0.745 20 L CB -0.225 41.178 42.059 -1.093 0.000 0.892 20 L HN 0.259 nan 8.230 nan 0.000 0.431 21 L N -0.361 120.478 121.223 -0.641 0.000 2.083 21 L HA -0.198 4.142 4.340 0.001 0.000 0.209 21 L C 2.797 179.609 176.870 -0.097 0.000 1.083 21 L CA 1.142 55.745 54.840 -0.396 0.000 0.752 21 L CB -0.845 40.872 42.059 -0.570 0.000 0.899 21 L HN 0.368 nan 8.230 nan 0.000 0.433 22 A N -0.455 122.284 122.820 -0.136 0.000 1.969 22 A HA -0.246 4.075 4.320 0.001 0.000 0.218 22 A C 1.962 179.550 177.584 0.008 0.000 1.169 22 A CA 1.943 54.022 52.037 0.072 0.000 0.635 22 A CB -0.459 18.509 19.000 -0.054 0.000 0.810 22 A HN 0.379 nan 8.150 nan 0.000 0.445 23 D N -0.864 119.490 120.400 -0.076 0.000 2.234 23 D HA -0.056 4.585 4.640 0.001 0.000 0.205 23 D C 1.309 177.618 176.300 0.015 0.000 0.962 23 D CA 0.713 54.720 54.000 0.011 0.000 0.855 23 D CB 0.018 40.886 40.800 0.113 0.000 0.951 23 D HN 0.269 nan 8.370 nan 0.000 0.500 24 Q N -0.381 119.400 119.800 -0.033 0.000 2.225 24 Q HA 0.265 4.605 4.340 0.001 0.000 0.222 24 Q C 1.182 177.205 176.000 0.037 0.000 0.887 24 Q CA 0.360 56.159 55.803 -0.007 0.000 0.958 24 Q CB 0.345 29.052 28.738 -0.052 0.000 1.058 24 Q HN 0.335 nan 8.270 nan 0.000 0.459 25 G N 1.011 109.844 108.800 0.055 0.000 2.200 25 G HA2 -0.283 3.678 3.960 0.001 0.000 0.267 25 G HA3 -0.283 3.678 3.960 0.001 0.000 0.267 25 G C 0.328 175.294 174.900 0.110 0.000 0.993 25 G CA 0.431 45.576 45.100 0.075 0.000 0.701 25 G HN 0.289 nan 8.290 nan 0.000 0.524 26 Q N 0.162 120.055 119.800 0.155 0.000 2.317 26 Q HA 0.596 4.936 4.340 0.001 0.000 0.229 26 Q C 0.530 176.735 176.000 0.342 0.000 0.984 26 Q CA 0.519 56.475 55.803 0.256 0.000 0.911 26 Q CB 1.557 30.485 28.738 0.318 0.000 1.217 26 Q HN 0.850 nan 8.270 nan 0.000 0.501 27 S N -0.466 115.449 115.700 0.357 0.000 2.536 27 S HA 0.787 5.257 4.470 0.001 0.000 0.287 27 S C -1.220 173.627 174.600 0.412 0.000 1.101 27 S CA -0.942 57.397 58.200 0.232 0.000 0.950 27 S CB 1.024 64.237 63.200 0.023 0.000 1.056 27 S HN 0.645 nan 8.310 nan 0.000 0.481 28 W N 1.089 122.470 121.300 0.134 0.000 3.017 28 W HA 0.770 5.431 4.660 0.001 0.000 0.341 28 W C -1.020 175.554 176.519 0.093 0.000 1.180 28 W CA -1.152 56.283 57.345 0.150 0.000 1.097 28 W CB 1.138 30.706 29.460 0.179 0.000 1.468 28 W HN 0.759 nan 8.180 nan 0.000 0.584 29 K N 1.803 122.354 120.400 0.252 0.000 2.265 29 K HA 0.270 4.590 4.320 0.001 0.000 0.267 29 K C -1.043 175.695 176.600 0.229 0.000 0.994 29 K CA -0.498 55.858 56.287 0.115 0.000 0.860 29 K CB 1.463 34.007 32.500 0.074 0.000 1.099 29 K HN 0.563 nan 8.250 nan 0.000 0.448 30 E N 3.147 123.453 120.200 0.176 0.000 2.194 30 E HA 0.050 4.401 4.350 0.001 0.000 0.284 30 E C -1.346 175.349 176.600 0.157 0.000 1.035 30 E CA -0.056 56.490 56.400 0.243 0.000 0.836 30 E CB 1.071 30.910 29.700 0.231 0.000 1.070 30 E HN 0.519 nan 8.360 nan 0.000 0.401 31 E N 4.035 124.330 120.200 0.159 0.000 2.207 31 E HA 0.268 4.619 4.350 0.001 0.000 0.250 31 E C -1.179 175.491 176.600 0.117 0.000 0.890 31 E CA -0.717 55.751 56.400 0.113 0.000 0.749 31 E CB 0.868 30.621 29.700 0.089 0.000 1.193 31 E HN 0.296 nan 8.360 nan 0.000 0.423 32 V N 3.820 123.799 119.914 0.109 0.000 2.686 32 V HA 0.195 4.316 4.120 0.001 0.000 0.295 32 V C 0.038 176.188 176.094 0.092 0.000 1.055 32 V CA -0.441 61.922 62.300 0.105 0.000 1.050 32 V CB 1.443 33.328 31.823 0.105 0.000 0.984 32 V HN 0.431 nan 8.190 nan 0.000 0.482 33 V N 4.202 124.168 119.914 0.086 0.000 2.380 33 V HA 0.316 4.437 4.120 0.001 0.000 0.286 33 V C 0.388 176.615 176.094 0.223 0.000 1.015 33 V CA -0.522 61.853 62.300 0.124 0.000 0.834 33 V CB 1.943 33.816 31.823 0.084 0.000 1.009 33 V HN 1.084 nan 8.190 nan 0.000 0.428 34 T N 2.121 116.801 114.554 0.210 0.000 2.860 34 T HA 0.390 4.740 4.350 0.001 0.000 0.299 34 T C 1.385 176.258 174.700 0.289 0.000 1.045 34 T CA -0.300 61.926 62.100 0.210 0.000 1.071 34 T CB 0.814 69.760 68.868 0.130 0.000 0.985 34 T HN 0.370 nan 8.240 nan 0.000 0.537 35 I N 0.499 121.174 120.570 0.174 0.000 2.361 35 I HA -0.120 4.051 4.170 0.001 0.000 0.251 35 I C 1.886 178.129 176.117 0.210 0.000 1.133 35 I CA 1.311 62.689 61.300 0.130 0.000 1.413 35 I CB -0.645 37.318 38.000 -0.062 0.000 1.073 35 I HN 0.655 nan 8.210 nan 0.000 0.424 36 D N 0.661 121.151 120.400 0.150 0.000 2.117 36 D HA -0.139 4.502 4.640 0.001 0.000 0.198 36 D C 2.164 178.553 176.300 0.149 0.000 0.982 36 D CA 1.541 55.615 54.000 0.124 0.000 0.828 36 D CB -0.215 40.634 40.800 0.083 0.000 0.967 36 D HN 0.215 nan 8.370 nan 0.000 0.464 37 T N -0.288 114.374 114.554 0.179 0.000 2.867 37 T HA -0.151 4.200 4.350 0.001 0.000 0.268 37 T C 1.479 176.303 174.700 0.206 0.000 1.057 37 T CA 0.494 62.692 62.100 0.163 0.000 1.136 37 T CB -0.228 68.738 68.868 0.163 0.000 0.874 37 T HN 0.366 nan 8.240 nan 0.000 0.466 38 W N 1.611 122.984 121.300 0.121 0.000 2.388 38 W HA 0.013 4.673 4.660 0.001 0.000 0.294 38 W C 1.673 178.246 176.519 0.090 0.000 1.212 38 W CA 0.728 58.161 57.345 0.147 0.000 1.271 38 W CB -0.306 29.322 29.460 0.280 0.000 1.126 38 W HN 0.275 nan 8.180 nan 0.000 0.535 39 M N 0.724 120.463 119.600 0.231 0.000 2.460 39 M HA -0.122 4.359 4.480 0.001 0.000 0.263 39 M C 0.718 177.028 176.300 0.016 0.000 1.071 39 M CA 1.129 56.498 55.300 0.115 0.000 1.096 39 M CB -0.328 32.343 32.600 0.119 0.000 1.408 39 M HN -0.152 nan 8.290 nan 0.000 0.463 40 Q N -0.457 119.343 119.800 0.001 0.000 2.354 40 Q HA 0.167 4.507 4.340 0.001 0.000 0.244 40 Q C 1.100 177.051 176.000 -0.080 0.000 0.969 40 Q CA -0.162 55.626 55.803 -0.026 0.000 0.885 40 Q CB 0.881 29.615 28.738 -0.006 0.000 1.241 40 Q HN 0.355 nan 8.270 nan 0.000 0.461 41 G N 1.165 109.927 108.800 -0.063 0.000 3.088 41 G HA2 -0.044 3.916 3.960 0.001 0.000 0.212 41 G HA3 -0.044 3.916 3.960 0.001 0.000 0.212 41 G C 0.854 175.707 174.900 -0.078 0.000 1.173 41 G CA -0.027 45.025 45.100 -0.080 0.000 0.779 41 G HN 0.454 nan 8.290 nan 0.000 0.540 42 L N 0.088 121.271 121.223 -0.068 0.000 1.993 42 L HA 0.326 4.667 4.340 0.001 0.000 0.206 42 L C 1.107 177.932 176.870 -0.075 0.000 1.074 42 L CA 0.831 55.639 54.840 -0.055 0.000 0.746 42 L CB -0.388 41.652 42.059 -0.032 0.000 0.896 42 L HN 0.148 nan 8.230 nan 0.000 0.435 43 L N 0.636 121.799 121.223 -0.100 0.000 2.363 43 L HA 0.180 4.521 4.340 0.001 0.000 0.286 43 L C 0.609 177.351 176.870 -0.214 0.000 1.106 43 L CA 0.807 55.572 54.840 -0.126 0.000 0.859 43 L CB -0.350 41.644 42.059 -0.109 0.000 1.223 43 L HN 0.461 nan 8.230 nan 0.000 0.446 44 K N 2.808 123.113 120.400 -0.158 0.000 3.055 44 K HA 0.220 4.540 4.320 0.001 0.000 0.190 44 K C -1.003 175.530 176.600 -0.111 0.000 1.786 44 K CA 0.173 56.357 56.287 -0.172 0.000 1.423 44 K CB -0.173 32.233 32.500 -0.156 0.000 2.075 44 K HN 0.428 nan 8.250 nan 0.000 0.629 45 P HA -0.049 nan 4.420 nan 0.000 0.215 45 P C 0.088 177.359 177.300 -0.047 0.000 1.153 45 P CA 1.116 64.182 63.100 -0.057 0.000 0.853 45 P CB 0.035 31.710 31.700 -0.042 0.000 0.788 49 Y N 1.493 121.613 120.300 -0.301 0.000 2.466 49 Y HA 0.575 5.125 4.550 0.001 0.000 0.272 49 Y C 1.764 177.633 175.900 -0.051 0.000 1.169 49 Y CA 0.572 58.597 58.100 -0.125 0.000 1.285 49 Y CB 0.142 38.556 38.460 -0.076 0.000 1.078 49 Y HN 0.462 nan 8.280 nan 0.000 0.523 50 G N -0.183 108.642 108.800 0.042 0.000 2.157 50 G HA2 -0.223 3.737 3.960 0.001 0.000 0.248 50 G HA3 -0.223 3.737 3.960 0.001 0.000 0.248 50 G C 0.164 175.276 174.900 0.353 0.000 0.979 50 G CA 0.152 45.324 45.100 0.120 0.000 0.650 50 G HN 0.399 nan 8.290 nan 0.000 0.529 51 Q N -1.263 118.741 119.800 0.339 0.000 2.873 51 Q HA 0.870 5.211 4.340 0.001 0.000 0.297 51 Q C -0.085 176.146 176.000 0.386 0.000 1.064 51 Q CA -0.980 55.078 55.803 0.424 0.000 0.816 51 Q CB 1.766 30.663 28.738 0.264 0.000 1.481 51 Q HN 0.250 nan 8.270 nan 0.000 0.488 52 L N 0.741 122.122 121.223 0.264 0.000 2.257 52 L HA 0.632 4.972 4.340 0.001 0.000 0.257 52 L C -2.232 174.800 176.870 0.269 0.000 1.033 52 L CA -2.038 52.952 54.840 0.251 0.000 0.835 52 L CB 1.851 43.914 42.059 0.007 0.000 1.398 52 L HN 0.519 nan 8.230 nan 0.000 0.429 53 P HA 0.174 nan 4.420 nan 0.000 0.277 53 P C -1.629 175.761 177.300 0.150 0.000 1.271 53 P CA -0.486 62.691 63.100 0.128 0.000 0.795 53 P CB 1.224 32.814 31.700 -0.182 0.000 1.101 54 K N 0.645 121.099 120.400 0.090 0.000 2.463 54 K HA 0.431 4.752 4.320 0.001 0.000 0.255 54 K C -1.728 174.867 176.600 -0.009 0.000 0.942 54 K CA -0.634 55.606 56.287 -0.079 0.000 0.814 54 K CB 0.941 33.394 32.500 -0.078 0.000 1.122 54 K HN 0.288 nan 8.250 nan 0.000 0.425 55 F N 2.535 122.342 119.950 -0.238 0.000 2.492 55 F HA 0.413 4.941 4.527 0.000 0.000 0.327 55 F C -0.803 174.914 175.800 -0.139 0.000 1.079 55 F CA -0.499 57.409 58.000 -0.154 0.000 0.967 55 F CB 1.715 40.624 39.000 -0.153 0.000 1.169 55 F HN 0.524 nan 8.300 nan 0.000 0.472 56 E N 3.392 123.147 120.200 -0.741 0.000 2.244 56 E HA 0.151 4.501 4.350 0.001 0.000 0.260 56 E C -1.821 174.430 176.600 -0.582 0.000 0.884 56 E CA -0.695 55.411 56.400 -0.491 0.000 0.777 56 E CB 1.643 31.175 29.700 -0.281 0.000 1.197 56 E HN 0.364 nan 8.360 nan 0.000 0.416 57 D N 2.935 123.173 120.400 -0.270 0.000 2.461 57 D HA 0.329 4.969 4.640 0.001 0.000 0.240 57 D C 0.824 177.103 176.300 -0.036 0.000 1.094 57 D CA 0.418 54.412 54.000 -0.009 0.000 0.868 57 D CB 0.949 41.974 40.800 0.375 0.000 1.062 57 D HN 0.664 nan 8.370 nan 0.000 0.530 58 G N 5.099 113.839 108.800 -0.100 0.000 2.602 58 G HA2 -0.335 3.625 3.960 0.001 0.000 0.310 58 G HA3 -0.335 3.625 3.960 0.001 0.000 0.310 58 G C 0.230 175.087 174.900 -0.072 0.000 1.183 58 G CA 0.730 45.780 45.100 -0.084 0.000 0.979 58 G HN 0.640 nan 8.290 nan 0.000 0.545 59 D N 0.059 120.429 120.400 -0.050 0.000 3.058 59 D HA 0.536 5.176 4.640 0.001 0.000 0.272 59 D C -0.017 176.255 176.300 -0.048 0.000 1.350 59 D CA -0.302 53.669 54.000 -0.049 0.000 0.863 59 D CB 0.884 41.662 40.800 -0.037 0.000 1.064 59 D HN 0.532 nan 8.370 nan 0.000 0.488 60 L N 0.320 121.506 121.223 -0.062 0.000 2.406 60 L HA 0.510 4.851 4.340 0.001 0.000 0.270 60 L C -0.995 175.807 176.870 -0.112 0.000 0.982 60 L CA -0.182 54.612 54.840 -0.075 0.000 0.843 60 L CB 2.039 44.056 42.059 -0.070 0.000 1.225 60 L HN -0.055 nan 8.230 nan 0.000 0.412 61 T N 6.146 120.630 114.554 -0.116 0.000 2.795 61 T HA 0.696 5.046 4.350 0.001 0.000 0.282 61 T C -0.363 174.219 174.700 -0.198 0.000 0.980 61 T CA -0.209 61.788 62.100 -0.172 0.000 1.012 61 T CB 0.788 69.562 68.868 -0.157 0.000 0.936 61 T HN 0.462 nan 8.240 nan 0.000 0.457 62 L N 2.530 123.594 121.223 -0.266 0.000 2.350 62 L HA 0.674 5.015 4.340 0.001 0.000 0.260 62 L C -1.276 175.355 176.870 -0.398 0.000 1.015 62 L CA -1.106 53.606 54.840 -0.214 0.000 0.821 62 L CB 1.952 43.962 42.059 -0.081 0.000 1.370 62 L HN 0.608 nan 8.230 nan 0.000 0.416 63 Y N -0.667 119.664 120.300 0.052 0.000 2.698 63 Y HA 0.494 5.045 4.550 0.001 0.000 0.332 63 Y C -0.728 175.229 175.900 0.095 0.000 1.119 63 Y CA -0.760 57.393 58.100 0.087 0.000 1.109 63 Y CB 1.272 39.795 38.460 0.106 0.000 1.308 63 Y HN 0.417 nan 8.280 nan 0.000 0.499 64 Q N 0.056 120.036 119.800 0.301 0.000 2.867 64 Q HA -0.144 4.197 4.340 0.001 0.000 0.141 64 Q C 0.970 176.996 176.000 0.043 0.000 1.519 64 Q CA 0.643 56.542 55.803 0.160 0.000 0.471 64 Q CB -0.935 27.901 28.738 0.162 0.000 0.652 64 Q HN 0.995 nan 8.270 nan 0.000 0.319 65 S N 1.334 117.031 115.700 -0.005 0.000 2.374 65 S HA -0.215 4.256 4.470 0.001 0.000 0.227 65 S C 1.173 175.711 174.600 -0.103 0.000 1.037 65 S CA 1.572 59.718 58.200 -0.091 0.000 1.024 65 S CB 0.036 63.175 63.200 -0.102 0.000 0.861 65 S HN 0.637 nan 8.310 nan 0.000 0.456 66 N N 2.221 120.891 118.700 -0.050 0.000 2.270 66 N HA 0.132 4.872 4.740 0.001 0.000 0.181 66 N C 1.970 177.436 175.510 -0.073 0.000 1.016 66 N CA 1.191 54.215 53.050 -0.044 0.000 0.870 66 N CB -0.640 37.850 38.487 0.005 0.000 0.979 66 N HN 0.638 nan 8.380 nan 0.000 0.431 67 A N 1.225 124.018 122.820 -0.043 0.000 1.969 67 A HA -0.009 4.311 4.320 0.001 0.000 0.218 67 A C 2.244 179.776 177.584 -0.086 0.000 1.169 67 A CA 0.680 52.695 52.037 -0.037 0.000 0.635 67 A CB -0.441 18.572 19.000 0.022 0.000 0.810 67 A HN 0.162 nan 8.150 nan 0.000 0.445 68 I N -0.523 119.963 120.570 -0.139 0.000 2.286 68 I HA -0.208 3.963 4.170 0.001 0.000 0.245 68 I C 2.333 178.248 176.117 -0.338 0.000 1.104 68 I CA 0.830 61.977 61.300 -0.255 0.000 1.397 68 I CB -0.293 37.475 38.000 -0.386 0.000 1.072 68 I HN 0.275 nan 8.210 nan 0.000 0.417 69 L N 0.328 121.360 121.223 -0.318 0.000 2.046 69 L HA -0.195 4.146 4.340 0.001 0.000 0.208 69 L C 2.753 179.299 176.870 -0.540 0.000 1.077 69 L CA 1.507 56.135 54.840 -0.353 0.000 0.747 69 L CB -0.501 41.455 42.059 -0.172 0.000 0.896 69 L HN 0.179 nan 8.230 nan 0.000 0.432 70 R N -1.415 118.739 120.500 -0.577 0.000 2.148 70 R HA -0.188 4.153 4.340 0.001 0.000 0.227 70 R C 2.236 178.372 176.300 -0.274 0.000 1.103 70 R CA 1.063 56.746 56.100 -0.696 0.000 0.983 70 R CB -0.373 29.709 30.300 -0.363 0.000 0.874 70 R HN 0.384 nan 8.270 nan 0.000 0.451 71 H N 1.006 119.921 119.070 -0.257 0.000 2.299 71 H HA -0.012 4.545 4.556 0.001 0.000 0.302 71 H C 1.784 177.024 175.328 -0.146 0.000 1.078 71 H CA 1.534 57.498 56.048 -0.140 0.000 1.323 71 H CB -0.203 29.499 29.762 -0.101 0.000 1.381 71 H HN 0.035 nan 8.280 nan 0.000 0.498 72 L N -0.415 120.584 121.223 -0.372 0.000 2.191 72 L HA -0.039 4.302 4.340 0.001 0.000 0.212 72 L C 2.674 179.367 176.870 -0.296 0.000 1.103 72 L CA 0.958 55.553 54.840 -0.410 0.000 0.769 72 L CB -0.531 41.249 42.059 -0.464 0.000 0.908 72 L HN 0.491 nan 8.230 nan 0.000 0.438 73 G N -0.514 108.101 108.800 -0.308 0.000 2.448 73 G HA2 -0.156 3.805 3.960 0.001 0.000 0.218 73 G HA3 -0.156 3.805 3.960 0.001 0.000 0.218 73 G C 1.824 176.750 174.900 0.043 0.000 1.135 73 G CA 0.157 45.139 45.100 -0.197 0.000 0.784 73 G HN 0.267 nan 8.290 nan 0.000 0.543 74 R N 0.453 120.965 120.500 0.020 0.000 2.064 74 R HA 0.021 4.361 4.340 0.001 0.000 0.221 74 R C 3.114 179.389 176.300 -0.041 0.000 1.136 74 R CA 1.266 57.391 56.100 0.041 0.000 0.980 74 R CB -0.254 30.053 30.300 0.013 0.000 0.876 74 R HN 0.457 nan 8.270 nan 0.000 0.437 75 S N 0.969 116.584 115.700 -0.142 0.000 2.383 75 S HA -0.048 4.422 4.470 0.001 0.000 0.227 75 S C 1.787 176.351 174.600 -0.061 0.000 1.026 75 S CA 0.899 59.028 58.200 -0.118 0.000 0.981 75 S CB -0.232 62.842 63.200 -0.209 0.000 0.818 75 S HN 0.208 nan 8.310 nan 0.000 0.472 76 L N 1.314 122.492 121.223 -0.075 0.000 2.611 76 L HA 0.349 4.690 4.340 0.001 0.000 0.229 76 L C 1.401 178.262 176.870 -0.014 0.000 1.137 76 L CA 0.142 54.958 54.840 -0.039 0.000 0.901 76 L CB -0.751 41.266 42.059 -0.071 0.000 1.098 76 L HN 0.572 nan 8.230 nan 0.000 0.456 77 G N 1.468 110.270 108.800 0.003 0.000 2.314 77 G HA2 -0.276 3.684 3.960 0.001 0.000 0.292 77 G HA3 -0.276 3.684 3.960 0.001 0.000 0.292 77 G C 0.135 175.064 174.900 0.049 0.000 1.059 77 G CA 0.044 45.163 45.100 0.032 0.000 0.982 77 G HN 0.377 nan 8.290 nan 0.000 0.505 78 L N -0.804 120.465 121.223 0.077 0.000 3.168 78 L HA 0.384 4.725 4.340 0.001 0.000 0.277 78 L C 0.404 177.395 176.870 0.202 0.000 1.308 78 L CA -0.557 54.340 54.840 0.095 0.000 0.976 78 L CB 0.395 42.503 42.059 0.081 0.000 1.383 78 L HN 0.230 nan 8.230 nan 0.000 0.572 79 Y N 0.781 121.145 120.300 0.107 0.000 2.721 79 Y HA 0.519 5.070 4.550 0.002 0.000 0.251 79 Y C 0.947 176.903 175.900 0.093 0.000 1.136 79 Y CA -0.363 57.838 58.100 0.168 0.000 1.142 79 Y CB 0.723 39.242 38.460 0.099 0.000 1.212 79 Y HN 0.297 nan 8.280 nan 0.000 0.565 80 G N 1.438 110.367 108.800 0.216 0.000 2.796 80 G HA2 -0.278 3.683 3.960 0.001 0.000 0.571 80 G HA3 -0.278 3.683 3.960 0.001 0.000 0.571 80 G C 0.505 175.458 174.900 0.089 0.000 1.370 80 G CA -0.098 45.080 45.100 0.131 0.000 0.856 80 G HN 0.419 nan 8.290 nan 0.000 0.538 81 K N -0.500 119.935 120.400 0.058 0.000 2.355 81 K HA 0.327 4.647 4.320 0.001 0.000 0.198 81 K C 0.639 177.255 176.600 0.027 0.000 1.039 81 K CA 0.771 57.081 56.287 0.037 0.000 1.075 81 K CB 0.346 32.862 32.500 0.028 0.000 0.870 81 K HN 1.016 nan 8.250 nan 0.000 0.540 82 N N -0.909 117.811 118.700 0.032 0.000 3.020 82 N HA 0.034 4.774 4.740 0.001 0.000 0.248 82 N C -0.016 175.507 175.510 0.021 0.000 1.480 82 N CA -0.951 52.110 53.050 0.019 0.000 0.874 82 N CB 0.811 39.309 38.487 0.018 0.000 1.433 82 N HN -0.172 nan 8.380 nan 0.000 0.530 83 Q N -0.392 119.413 119.800 0.008 0.000 2.096 83 Q HA -0.185 4.156 4.340 0.001 0.000 0.204 83 Q C 1.668 177.685 176.000 0.028 0.000 0.982 83 Q CA 1.659 57.466 55.803 0.007 0.000 0.850 83 Q CB -0.118 28.620 28.738 -0.000 0.000 0.901 83 Q HN 0.588 nan 8.270 nan 0.000 0.422 84 R N 0.988 121.505 120.500 0.029 0.000 2.083 84 R HA -0.179 4.161 4.340 0.001 0.000 0.237 84 R C 1.833 178.163 176.300 0.050 0.000 1.137 84 R CA 1.723 57.843 56.100 0.034 0.000 0.951 84 R CB 0.020 30.336 30.300 0.026 0.000 0.851 84 R HN 0.286 nan 8.270 nan 0.000 0.434 85 E N -0.427 119.807 120.200 0.057 0.000 2.204 85 E HA -0.152 4.199 4.350 0.001 0.000 0.194 85 E C 1.832 178.509 176.600 0.128 0.000 0.989 85 E CA 0.892 57.336 56.400 0.073 0.000 0.824 85 E CB 0.005 29.746 29.700 0.068 0.000 0.756 85 E HN 0.489 nan 8.360 nan 0.000 0.477 86 A N 1.484 124.395 122.820 0.151 0.000 1.897 86 A HA 0.019 4.340 4.320 0.001 0.000 0.215 86 A C 2.375 180.112 177.584 0.256 0.000 1.181 86 A CA 1.355 53.552 52.037 0.267 0.000 0.620 86 A CB -0.376 18.670 19.000 0.078 0.000 0.821 86 A HN 0.268 nan 8.150 nan 0.000 0.443 87 A N -0.622 122.280 122.820 0.137 0.000 1.930 87 A HA -0.158 4.163 4.320 0.001 0.000 0.217 87 A C 2.086 179.730 177.584 0.099 0.000 1.175 87 A CA 1.495 53.599 52.037 0.111 0.000 0.627 87 A CB -0.508 18.531 19.000 0.065 0.000 0.815 87 A HN 0.625 nan 8.150 nan 0.000 0.443 88 Q N -1.161 118.686 119.800 0.077 0.000 2.224 88 Q HA -0.004 4.336 4.340 0.001 0.000 0.203 88 Q C 2.007 178.023 176.000 0.028 0.000 0.970 88 Q CA 1.249 57.080 55.803 0.046 0.000 0.865 88 Q CB -0.189 28.567 28.738 0.031 0.000 0.922 88 Q HN 0.695 nan 8.270 nan 0.000 0.445 89 M N 0.134 119.759 119.600 0.043 0.000 2.319 89 M HA -0.127 4.354 4.480 0.001 0.000 0.265 89 M C 0.903 177.179 176.300 -0.040 0.000 1.068 89 M CA 0.914 56.170 55.300 -0.074 0.000 1.118 89 M CB 0.226 32.763 32.600 -0.106 0.000 1.395 89 M HN 0.072 nan 8.290 nan 0.000 0.435 90 D N 0.079 120.557 120.400 0.131 0.000 2.137 90 D HA -0.121 4.519 4.640 0.001 0.000 0.202 90 D C 1.816 178.171 176.300 0.091 0.000 0.970 90 D CA 1.054 55.157 54.000 0.171 0.000 0.837 90 D CB -0.192 40.736 40.800 0.213 0.000 0.981 90 D HN 0.332 nan 8.370 nan 0.000 0.475 91 M N 0.466 120.106 119.600 0.068 0.000 2.159 91 M HA -0.157 4.323 4.480 0.001 0.000 0.263 91 M C 1.700 178.029 176.300 0.049 0.000 1.063 91 M CA 1.187 56.517 55.300 0.050 0.000 1.110 91 M CB 0.195 32.817 32.600 0.037 0.000 1.374 91 M HN -0.153 nan 8.290 nan 0.000 0.411 92 V N 0.627 120.558 119.914 0.029 0.000 2.323 92 V HA -0.230 3.891 4.120 0.001 0.000 0.244 92 V C 1.971 178.083 176.094 0.031 0.000 1.041 92 V CA 2.118 64.447 62.300 0.048 0.000 1.025 92 V CB -1.089 30.717 31.823 -0.029 0.000 0.656 92 V HN 0.568 nan 8.190 nan 0.000 0.451 93 N N 0.426 119.102 118.700 -0.040 0.000 2.166 93 N HA -0.188 4.553 4.740 0.001 0.000 0.186 93 N C 1.409 176.944 175.510 0.041 0.000 1.019 93 N CA 1.500 54.532 53.050 -0.030 0.000 0.856 93 N CB -0.141 38.358 38.487 0.020 0.000 0.993 93 N HN 0.417 nan 8.380 nan 0.000 0.426 94 D N -1.106 119.333 120.400 0.065 0.000 2.178 94 D HA -0.008 4.632 4.640 0.001 0.000 0.202 94 D C 1.837 178.185 176.300 0.080 0.000 0.974 94 D CA 1.153 55.194 54.000 0.068 0.000 0.841 94 D CB -0.696 40.142 40.800 0.063 0.000 0.953 94 D HN 0.428 nan 8.370 nan 0.000 0.478 95 G N 0.238 109.108 108.800 0.116 0.000 2.408 95 G HA2 -0.171 3.790 3.960 0.001 0.000 0.217 95 G HA3 -0.171 3.790 3.960 0.001 0.000 0.217 95 G C 1.775 176.838 174.900 0.271 0.000 1.150 95 G CA 0.514 45.715 45.100 0.169 0.000 0.776 95 G HN 0.225 nan 8.290 nan 0.000 0.542 96 V N 0.776 120.815 119.914 0.209 0.000 2.427 96 V HA -0.126 3.994 4.120 0.001 0.000 0.248 96 V C 2.652 178.773 176.094 0.045 0.000 1.051 96 V CA 2.189 64.523 62.300 0.057 0.000 1.048 96 V CB -0.143 31.598 31.823 -0.135 0.000 0.666 96 V HN 0.456 nan 8.190 nan 0.000 0.456 97 E N 0.685 120.915 120.200 0.050 0.000 2.072 97 E HA -0.216 4.135 4.350 0.001 0.000 0.191 97 E C 1.772 178.410 176.600 0.062 0.000 0.985 97 E CA 1.552 57.980 56.400 0.047 0.000 0.801 97 E CB -0.367 29.358 29.700 0.043 0.000 0.750 97 E HN 0.561 nan 8.360 nan 0.000 0.452 98 D N -0.274 120.165 120.400 0.066 0.000 2.123 98 D HA -0.156 4.484 4.640 0.001 0.000 0.196 98 D C 1.812 178.144 176.300 0.053 0.000 0.992 98 D CA 0.949 54.981 54.000 0.053 0.000 0.833 98 D CB -0.281 40.544 40.800 0.041 0.000 0.954 98 D HN 0.224 nan 8.370 nan 0.000 0.455 99 L N 0.621 121.885 121.223 0.069 0.000 2.156 99 L HA 0.008 4.348 4.340 0.001 0.000 0.208 99 L C 2.121 179.107 176.870 0.194 0.000 1.095 99 L CA 1.370 56.261 54.840 0.086 0.000 0.770 99 L CB -0.316 41.807 42.059 0.107 0.000 0.914 99 L HN -0.142 nan 8.230 nan 0.000 0.439 100 R N -0.901 119.685 120.500 0.143 0.000 2.115 100 R HA -0.069 4.271 4.340 0.001 0.000 0.230 100 R C 2.092 178.525 176.300 0.221 0.000 1.111 100 R CA 1.111 57.318 56.100 0.178 0.000 0.976 100 R CB -0.501 29.849 30.300 0.084 0.000 0.870 100 R HN 0.493 nan 8.270 nan 0.000 0.445 101 G N 0.854 109.746 108.800 0.153 0.000 2.402 101 G HA2 -0.226 3.735 3.960 0.001 0.000 0.216 101 G HA3 -0.226 3.735 3.960 0.001 0.000 0.216 101 G C 1.170 176.163 174.900 0.155 0.000 1.162 101 G CA 0.551 45.728 45.100 0.128 0.000 0.777 101 G HN 0.295 nan 8.290 nan 0.000 0.539 102 K N -0.721 119.790 120.400 0.185 0.000 2.057 102 K HA -0.074 4.247 4.320 0.001 0.000 0.206 102 K C 2.176 178.927 176.600 0.251 0.000 1.050 102 K CA 1.165 57.588 56.287 0.226 0.000 0.935 102 K CB -0.357 32.294 32.500 0.252 0.000 0.715 102 K HN 0.401 nan 8.250 nan 0.000 0.439 103 Y N 1.548 121.959 120.300 0.185 0.000 2.145 103 Y HA -0.265 4.286 4.550 0.001 0.000 0.286 103 Y C 1.948 177.857 175.900 0.015 0.000 1.145 103 Y CA 1.235 59.344 58.100 0.016 0.000 1.148 103 Y CB -0.207 38.375 38.460 0.203 0.000 0.981 103 Y HN -0.244 nan 8.280 nan 0.000 0.507 104 V N -0.407 119.643 119.914 0.226 0.000 2.407 104 V HA -0.311 3.809 4.120 0.001 0.000 0.248 104 V C 2.249 178.432 176.094 0.148 0.000 1.055 104 V CA 2.360 64.787 62.300 0.212 0.000 1.049 104 V CB -1.098 30.845 31.823 0.200 0.000 0.662 104 V HN 0.489 nan 8.190 nan 0.000 0.455 105 T N 0.415 115.016 114.554 0.078 0.000 2.746 105 T HA -0.170 4.181 4.350 0.001 0.000 0.267 105 T C 1.861 176.566 174.700 0.007 0.000 1.039 105 T CA 1.801 63.935 62.100 0.057 0.000 1.142 105 T CB -0.284 68.620 68.868 0.060 0.000 0.866 105 T HN 0.319 nan 8.240 nan 0.000 0.444 106 L N 1.306 122.468 121.223 -0.102 0.000 1.976 106 L HA -0.028 4.313 4.340 0.001 0.000 0.209 106 L C 2.137 178.914 176.870 -0.154 0.000 1.071 106 L CA 1.632 56.362 54.840 -0.183 0.000 0.746 106 L CB -0.702 41.076 42.059 -0.470 0.000 0.890 106 L HN 0.137 nan 8.230 nan 0.000 0.432 107 I N -0.878 119.499 120.570 -0.321 0.000 2.194 107 I HA -0.327 3.844 4.170 0.001 0.000 0.246 107 I C 2.366 178.221 176.117 -0.437 0.000 1.093 107 I CA 1.854 62.877 61.300 -0.462 0.000 1.355 107 I CB -1.358 36.213 38.000 -0.715 0.000 1.046 107 I HN 0.352 nan 8.210 nan 0.000 0.413 108 Y N 0.466 120.672 120.300 -0.156 0.000 2.509 108 Y HA -0.028 4.523 4.550 0.001 0.000 0.270 108 Y C 2.404 178.265 175.900 -0.065 0.000 1.103 108 Y CA 1.087 59.122 58.100 -0.108 0.000 1.278 108 Y CB -0.167 38.236 38.460 -0.096 0.000 1.087 108 Y HN 0.254 nan 8.280 nan 0.000 0.542 109 T N -4.639 109.964 114.554 0.082 0.000 2.975 109 T HA 0.236 4.586 4.350 0.001 0.000 0.261 109 T C 0.402 175.119 174.700 0.028 0.000 0.984 109 T CA 0.148 62.278 62.100 0.052 0.000 0.911 109 T CB 0.007 68.905 68.868 0.050 0.000 1.127 109 T HN 0.065 nan 8.240 nan 0.000 0.514 110 N N 0.093 118.806 118.700 0.021 0.000 2.609 110 N HA 0.196 4.936 4.740 0.001 0.000 0.251 110 N C -0.412 175.099 175.510 0.002 0.000 1.526 110 N CA -0.462 52.594 53.050 0.011 0.000 0.931 110 N CB -0.141 38.350 38.487 0.006 0.000 1.460 110 N HN 0.176 nan 8.380 nan 0.000 0.526 111 Y N 0.903 121.131 120.300 -0.120 0.000 2.163 111 Y HA 0.023 4.573 4.550 0.001 0.000 0.288 111 Y C 1.665 177.505 175.900 -0.101 0.000 1.136 111 Y CA 1.905 59.915 58.100 -0.150 0.000 1.147 111 Y CB 0.314 38.662 38.460 -0.186 0.000 0.987 111 Y HN 0.236 nan 8.280 nan 0.000 0.509 112 E N 0.088 120.226 120.200 -0.102 0.000 2.031 112 E HA -0.214 4.136 4.350 0.001 0.000 0.193 112 E C 1.999 178.505 176.600 -0.157 0.000 0.994 112 E CA 1.823 58.133 56.400 -0.150 0.000 0.800 112 E CB -0.410 29.267 29.700 -0.038 0.000 0.752 112 E HN 0.487 nan 8.360 nan 0.000 0.447 113 N N -0.937 117.707 118.700 -0.094 0.000 2.368 113 N HA -0.007 4.734 4.740 0.001 0.000 0.176 113 N C 1.602 177.072 175.510 -0.067 0.000 1.021 113 N CA 1.091 54.100 53.050 -0.068 0.000 0.888 113 N CB 0.007 38.474 38.487 -0.034 0.000 0.995 113 N HN 0.152 nan 8.380 nan 0.000 0.437 114 G N 0.218 108.975 108.800 -0.071 0.000 2.511 114 G HA2 -0.165 3.796 3.960 0.001 0.000 0.217 114 G HA3 -0.165 3.796 3.960 0.001 0.000 0.217 114 G C 1.394 176.269 174.900 -0.042 0.000 1.133 114 G CA 0.259 45.338 45.100 -0.035 0.000 0.792 114 G HN 0.302 nan 8.290 nan 0.000 0.539 115 K N 0.733 121.034 120.400 -0.165 0.000 2.059 115 K HA -0.257 4.063 4.320 0.001 0.000 0.212 115 K C 2.273 178.855 176.600 -0.030 0.000 1.050 115 K CA 1.867 58.045 56.287 -0.181 0.000 0.927 115 K CB -0.231 32.008 32.500 -0.435 0.000 0.714 115 K HN 0.300 nan 8.250 nan 0.000 0.447 116 N N 0.737 119.410 118.700 -0.044 0.000 2.104 116 N HA -0.157 4.583 4.740 0.001 0.000 0.190 116 N C 1.027 176.560 175.510 0.038 0.000 1.024 116 N CA 2.135 55.183 53.050 -0.003 0.000 0.853 116 N CB -0.179 38.296 38.487 -0.020 0.000 1.008 116 N HN 0.242 nan 8.380 nan 0.000 0.424 117 D N -1.490 118.939 120.400 0.048 0.000 2.178 117 D HA -0.114 4.527 4.640 0.001 0.000 0.202 117 D C 1.409 177.775 176.300 0.110 0.000 0.974 117 D CA 0.696 54.735 54.000 0.066 0.000 0.841 117 D CB -0.231 40.605 40.800 0.060 0.000 0.953 117 D HN 0.387 nan 8.370 nan 0.000 0.478 118 Y N 1.065 121.376 120.300 0.018 0.000 2.109 118 Y HA -0.198 4.353 4.550 0.001 0.000 0.285 118 Y C 2.118 178.060 175.900 0.071 0.000 1.131 118 Y CA 1.157 59.287 58.100 0.050 0.000 1.121 118 Y CB -0.345 38.127 38.460 0.020 0.000 0.987 118 Y HN -0.189 nan 8.280 nan 0.000 0.495 119 V N 0.946 120.993 119.914 0.221 0.000 2.568 119 V HA -0.305 3.815 4.120 0.001 0.000 0.253 119 V C 2.275 178.406 176.094 0.061 0.000 1.072 119 V CA 2.273 64.656 62.300 0.138 0.000 1.084 119 V CB -0.694 31.207 31.823 0.130 0.000 0.676 119 V HN 0.344 nan 8.190 nan 0.000 0.469 120 K N 0.181 120.607 120.400 0.043 0.000 2.167 120 K HA 0.019 4.339 4.320 0.001 0.000 0.203 120 K C 1.968 178.568 176.600 -0.001 0.000 1.052 120 K CA 1.139 57.440 56.287 0.023 0.000 0.956 120 K CB -0.113 32.399 32.500 0.020 0.000 0.735 120 K HN 0.455 nan 8.250 nan 0.000 0.451 121 A N 0.519 123.326 122.820 -0.023 0.000 2.195 121 A HA 0.047 4.367 4.320 0.001 0.000 0.210 121 A C 1.693 179.239 177.584 -0.064 0.000 1.165 121 A CA 0.026 52.028 52.037 -0.058 0.000 0.806 121 A CB -0.169 18.817 19.000 -0.023 0.000 0.847 121 A HN 0.294 nan 8.150 nan 0.000 0.482 122 L N 1.311 122.505 121.223 -0.049 0.000 2.013 122 L HA -0.084 4.256 4.340 0.001 0.000 0.212 122 L C -0.560 176.358 176.870 0.080 0.000 1.073 122 L CA 2.771 57.617 54.840 0.012 0.000 0.753 122 L CB -1.000 41.070 42.059 0.018 0.000 0.890 122 L HN 0.239 nan 8.230 nan 0.000 0.432 123 P HA -0.111 nan 4.420 nan 0.000 0.221 123 P C 1.502 178.888 177.300 0.143 0.000 1.145 123 P CA 1.806 65.058 63.100 0.252 0.000 0.795 123 P CB -0.316 31.538 31.700 0.256 0.000 0.775 124 G N -0.944 107.831 108.800 -0.042 0.000 2.464 124 G HA2 -0.166 3.794 3.960 0.001 0.000 0.217 124 G HA3 -0.166 3.794 3.960 0.001 0.000 0.217 124 G C 1.163 175.913 174.900 -0.249 0.000 1.138 124 G CA 0.431 45.432 45.100 -0.165 0.000 0.793 124 G HN 0.359 nan 8.290 nan 0.000 0.539 125 H N -0.443 118.575 119.070 -0.086 0.000 2.448 125 H HA 0.265 4.822 4.556 0.001 0.000 0.292 125 H C 2.359 177.560 175.328 -0.212 0.000 1.035 125 H CA 0.290 56.258 56.048 -0.133 0.000 1.349 125 H CB 0.211 29.928 29.762 -0.076 0.000 1.425 125 H HN 0.195 nan 8.280 nan 0.000 0.539 126 L N 0.474 121.643 121.223 -0.091 0.000 2.418 126 L HA -0.050 4.291 4.340 0.001 0.000 0.218 126 L C 2.316 178.918 176.870 -0.448 0.000 1.125 126 L CA 0.573 55.274 54.840 -0.233 0.000 0.835 126 L CB -0.120 41.674 42.059 -0.443 0.000 0.953 126 L HN 0.201 nan 8.230 nan 0.000 0.454 127 K N 0.945 121.144 120.400 -0.336 0.000 2.063 127 K HA -0.181 4.140 4.320 0.001 0.000 0.208 127 K C -0.488 176.000 176.600 -0.187 0.000 1.048 127 K CA 1.505 57.703 56.287 -0.148 0.000 0.928 127 K CB -0.647 31.874 32.500 0.035 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 0.747 177.853 177.300 -0.324 0.000 1.150 128 P CA 1.248 64.132 63.100 -0.360 0.000 0.837 128 P CB -0.020 31.360 31.700 -0.533 0.000 0.786 129 F N -0.311 119.542 119.950 -0.161 0.000 2.234 129 F HA -0.101 4.426 4.527 0.000 0.000 0.299 129 F C 2.394 178.076 175.800 -0.196 0.000 1.087 129 F CA 1.013 58.893 58.000 -0.201 0.000 1.340 129 F CB -1.343 37.504 39.000 -0.255 0.000 1.031 129 F HN -0.030 nan 8.300 nan 0.000 0.500 130 E N 0.265 120.451 120.200 -0.024 0.000 2.072 130 E HA -0.140 4.211 4.350 0.001 0.000 0.191 130 E C 2.059 178.665 176.600 0.009 0.000 0.985 130 E CA 1.956 58.360 56.400 0.007 0.000 0.801 130 E CB -0.469 29.297 29.700 0.111 0.000 0.750 130 E HN 0.232 nan 8.360 nan 0.000 0.452 131 T N 0.914 115.461 114.554 -0.011 0.000 2.746 131 T HA -0.091 4.259 4.350 0.001 0.000 0.267 131 T C 1.806 176.494 174.700 -0.021 0.000 1.039 131 T CA 1.207 63.298 62.100 -0.015 0.000 1.142 131 T CB -0.238 68.609 68.868 -0.035 0.000 0.866 131 T HN 0.124 nan 8.240 nan 0.000 0.444 132 L N 0.338 121.545 121.223 -0.028 0.000 2.046 132 L HA -0.058 4.283 4.340 0.001 0.000 0.208 132 L C 2.486 179.339 176.870 -0.028 0.000 1.077 132 L CA 1.127 55.954 54.840 -0.022 0.000 0.747 132 L CB -0.552 41.505 42.059 -0.004 0.000 0.896 132 L HN 0.270 nan 8.230 nan 0.000 0.432 133 L N -0.541 120.655 121.223 -0.045 0.000 2.017 133 L HA -0.211 4.130 4.340 0.001 0.000 0.208 133 L C 2.901 179.758 176.870 -0.022 0.000 1.073 133 L CA 1.653 56.461 54.840 -0.054 0.000 0.745 133 L CB -0.605 41.403 42.059 -0.086 0.000 0.894 133 L HN 0.409 nan 8.230 nan 0.000 0.432 134 S N -0.731 114.962 115.700 -0.010 0.000 2.382 134 S HA -0.261 4.210 4.470 0.001 0.000 0.228 134 S C 1.803 176.401 174.600 -0.003 0.000 1.027 134 S CA 1.042 59.240 58.200 -0.002 0.000 0.991 134 S CB -0.460 62.743 63.200 0.005 0.000 0.823 134 S HN 0.491 nan 8.310 nan 0.000 0.469 135 Q N 1.042 120.838 119.800 -0.005 0.000 2.369 135 Q HA 0.122 4.463 4.340 0.001 0.000 0.206 135 Q C 0.223 176.223 176.000 0.000 0.000 0.963 135 Q CA 0.595 56.396 55.803 -0.003 0.000 0.894 135 Q CB -0.190 28.545 28.738 -0.005 0.000 0.965 135 Q HN 0.530 nan 8.270 nan 0.000 0.475 136 N N 0.705 119.405 118.700 -0.000 0.000 2.706 136 N HA 0.056 4.797 4.740 0.001 0.000 0.240 136 N C -1.164 174.349 175.510 0.006 0.000 1.039 136 N CA -0.025 53.029 53.050 0.007 0.000 0.888 136 N CB 0.278 38.773 38.487 0.013 0.000 1.128 136 N HN 0.028 nan 8.380 nan 0.000 0.512 137 Q N 1.742 121.545 119.800 0.006 0.000 2.475 137 Q HA -0.190 4.151 4.340 0.001 0.000 0.280 137 Q C 0.606 176.603 176.000 -0.004 0.000 1.234 137 Q CA 0.828 56.632 55.803 0.002 0.000 0.873 137 Q CB -1.799 26.942 28.738 0.005 0.000 1.256 137 Q HN 0.929 nan 8.270 nan 0.000 0.475 138 G N -1.286 107.512 108.800 -0.003 0.000 2.249 138 G HA2 -0.130 3.831 3.960 0.001 0.000 0.273 138 G HA3 -0.130 3.831 3.960 0.001 0.000 0.273 138 G C 0.735 175.632 174.900 -0.006 0.000 1.036 138 G CA 0.741 45.838 45.100 -0.004 0.000 0.824 138 G HN 1.616 nan 8.290 nan 0.000 0.504 139 G N -0.691 108.103 108.800 -0.010 0.000 2.198 139 G HA2 -0.346 3.615 3.960 0.001 0.000 0.260 139 G HA3 -0.346 3.615 3.960 0.001 0.000 0.260 139 G C 1.007 175.895 174.900 -0.019 0.000 1.025 139 G CA 1.449 46.543 45.100 -0.011 0.000 0.769 139 G HN 1.182 nan 8.290 nan 0.000 0.507 140 K N -0.644 119.734 120.400 -0.037 0.000 2.186 140 K HA 0.460 4.781 4.320 0.001 0.000 0.202 140 K C 2.357 178.870 176.600 -0.146 0.000 1.052 140 K CA 1.385 57.631 56.287 -0.068 0.000 0.965 140 K CB -0.082 32.390 32.500 -0.047 0.000 0.746 140 K HN 0.586 nan 8.250 nan 0.000 0.457 141 A N 0.366 123.099 122.820 -0.144 0.000 3.513 141 A HA 0.414 4.735 4.320 0.001 0.000 0.195 141 A C 0.067 177.320 177.584 -0.551 0.000 2.063 141 A CA -0.025 51.837 52.037 -0.292 0.000 1.375 141 A CB -0.238 18.749 19.000 -0.021 0.000 1.204 141 A HN 0.146 nan 8.150 nan 0.000 0.385 142 F N -2.986 116.994 119.950 0.050 0.000 2.679 142 F HA 0.498 5.026 4.527 0.001 0.000 0.341 142 F C 0.967 176.792 175.800 0.041 0.000 1.095 142 F CA -0.577 57.481 58.000 0.096 0.000 1.004 142 F CB 1.021 40.028 39.000 0.011 0.000 1.388 142 F HN 0.279 nan 8.300 nan 0.000 0.505 143 I N 0.621 121.321 120.570 0.217 0.000 2.264 143 I HA -0.075 4.095 4.170 0.001 0.000 0.248 143 I C 0.046 176.168 176.117 0.008 0.000 1.111 143 I CA 1.597 62.888 61.300 -0.015 0.000 1.382 143 I CB -0.013 37.913 38.000 -0.122 0.000 1.060 143 I HN 0.108 nan 8.210 nan 0.000 0.418 144 V N 0.585 120.523 119.914 0.040 0.000 2.612 144 V HA 0.706 4.827 4.120 0.001 0.000 0.301 144 V C 0.188 176.312 176.094 0.050 0.000 1.059 144 V CA -0.252 62.062 62.300 0.022 0.000 0.886 144 V CB 0.604 32.413 31.823 -0.022 0.000 1.007 144 V HN 0.642 nan 8.190 nan 0.000 0.426 145 G N 4.909 113.746 108.800 0.063 0.000 2.568 145 G HA2 -0.175 3.785 3.960 0.001 0.000 0.222 145 G HA3 -0.175 3.785 3.960 0.001 0.000 0.222 145 G C -0.107 174.870 174.900 0.129 0.000 1.321 145 G CA 0.576 45.719 45.100 0.071 0.000 0.893 145 G HN 0.705 nan 8.290 nan 0.000 0.569 146 D N 0.410 120.882 120.400 0.121 0.000 2.455 146 D HA 0.243 4.883 4.640 0.001 0.000 0.228 146 D C 1.223 177.664 176.300 0.236 0.000 1.070 146 D CA 0.658 54.767 54.000 0.183 0.000 0.881 146 D CB 0.375 41.239 40.800 0.106 0.000 1.087 146 D HN 0.521 nan 8.370 nan 0.000 0.498 147 Q N 0.502 120.307 119.800 0.008 0.000 2.248 147 Q HA 0.427 4.768 4.340 0.001 0.000 0.263 147 Q C -0.539 175.011 176.000 -0.750 0.000 1.007 147 Q CA -0.874 54.774 55.803 -0.258 0.000 0.877 147 Q CB 2.705 31.359 28.738 -0.140 0.000 1.315 147 Q HN 0.162 nan 8.270 nan 0.000 0.454 148 I N 1.543 121.402 120.570 -1.185 0.000 2.588 148 I HA 0.038 4.209 4.170 0.001 0.000 0.283 148 I C -0.168 175.665 176.117 -0.474 0.000 1.119 148 I CA 0.457 61.032 61.300 -1.209 0.000 1.419 148 I CB 0.485 37.877 38.000 -1.014 0.000 1.394 148 I HN 0.752 nan 8.210 nan 0.000 0.562 149 S N 5.465 120.946 115.700 -0.365 0.000 2.745 149 S HA 0.372 4.842 4.470 0.001 0.000 0.306 149 S C 0.572 175.150 174.600 -0.036 0.000 1.137 149 S CA -0.677 57.431 58.200 -0.154 0.000 0.900 149 S CB 1.107 64.162 63.200 -0.241 0.000 1.176 149 S HN 0.648 nan 8.310 nan 0.000 0.520 150 F N 0.069 119.987 119.950 -0.053 0.000 2.293 150 F HA 0.251 4.778 4.527 0.000 0.000 0.300 150 F C 2.234 178.020 175.800 -0.023 0.000 1.086 150 F CA 0.658 58.658 58.000 -0.001 0.000 1.375 150 F CB -1.180 37.691 39.000 -0.215 0.000 1.045 150 F HN 0.617 nan 8.300 nan 0.000 0.516 151 A N 0.849 123.054 122.820 -1.025 0.000 1.972 151 A HA -0.169 4.151 4.320 0.001 0.000 0.219 151 A C 2.036 179.421 177.584 -0.331 0.000 1.169 151 A CA 1.846 53.449 52.037 -0.722 0.000 0.635 151 A CB -1.007 17.532 19.000 -0.769 0.000 0.810 151 A HN 0.515 nan 8.150 nan 0.000 0.446 152 D N -1.275 118.959 120.400 -0.277 0.000 2.117 152 D HA -0.149 4.491 4.640 0.001 0.000 0.198 152 D C 1.650 177.830 176.300 -0.200 0.000 0.982 152 D CA 1.466 55.364 54.000 -0.170 0.000 0.828 152 D CB -0.234 40.428 40.800 -0.230 0.000 0.967 152 D HN 0.633 nan 8.370 nan 0.000 0.464 153 Y N 1.341 121.571 120.300 -0.117 0.000 2.200 153 Y HA -0.108 4.442 4.550 0.000 0.000 0.290 153 Y C 2.250 178.078 175.900 -0.120 0.000 1.137 153 Y CA 0.834 58.863 58.100 -0.119 0.000 1.163 153 Y CB -0.590 37.782 38.460 -0.147 0.000 0.988 153 Y HN 0.003 nan 8.280 nan 0.000 0.518 154 N N 0.092 118.803 118.700 0.017 0.000 2.216 154 N HA -0.168 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 0.727 53.745 53.050 -0.054 0.000 0.861 154 N CB -0.118 38.334 38.487 -0.059 0.000 0.986 154 N HN 0.237 nan 8.380 nan 0.000 0.428 155 L N 1.246 122.366 121.223 -0.171 0.000 2.056 155 L HA -0.042 4.299 4.340 0.001 0.000 0.207 155 L C 2.129 178.907 176.870 -0.153 0.000 1.078 155 L CA 1.123 55.802 54.840 -0.270 0.000 0.749 155 L CB -0.849 41.005 42.059 -0.342 0.000 0.901 155 L HN 0.191 nan 8.230 nan 0.000 0.433 156 L N -0.176 121.026 121.223 -0.036 0.000 2.042 156 L HA -0.236 4.104 4.340 0.001 0.000 0.210 156 L C 2.128 178.979 176.870 -0.031 0.000 1.076 156 L CA 2.334 57.171 54.840 -0.005 0.000 0.749 156 L CB -0.906 41.124 42.059 -0.048 0.000 0.893 156 L HN 0.477 nan 8.230 nan 0.000 0.432 157 D N -1.195 119.182 120.400 -0.037 0.000 2.117 157 D HA -0.225 4.415 4.640 0.001 0.000 0.197 157 D C 2.138 178.389 176.300 -0.082 0.000 0.987 157 D CA 1.239 55.224 54.000 -0.025 0.000 0.829 157 D CB -0.106 40.685 40.800 -0.015 0.000 0.961 157 D HN 0.313 nan 8.370 nan 0.000 0.460 158 L N 0.077 121.203 121.223 -0.161 0.000 2.046 158 L HA -0.068 4.273 4.340 0.001 0.000 0.208 158 L C 2.054 178.725 176.870 -0.331 0.000 1.077 158 L CA 1.479 56.147 54.840 -0.287 0.000 0.747 158 L CB -0.333 41.513 42.059 -0.354 0.000 0.896 158 L HN 0.178 nan 8.230 nan 0.000 0.432 159 L N -1.617 119.477 121.223 -0.215 0.000 2.109 159 L HA -0.177 4.163 4.340 0.001 0.000 0.207 159 L C 2.457 179.330 176.870 0.006 0.000 1.086 159 L CA 0.851 55.623 54.840 -0.114 0.000 0.760 159 L CB -0.543 41.478 42.059 -0.064 0.000 0.910 159 L HN 0.280 nan 8.230 nan 0.000 0.437 160 L N 0.378 121.608 121.223 0.010 0.000 2.046 160 L HA -0.209 4.131 4.340 0.001 0.000 0.208 160 L C 2.565 179.483 176.870 0.081 0.000 1.077 160 L CA 1.468 56.342 54.840 0.057 0.000 0.747 160 L CB -0.462 41.636 42.059 0.066 0.000 0.896 160 L HN 0.360 nan 8.230 nan 0.000 0.432 161 I N -3.910 116.695 120.570 0.059 0.000 2.676 161 I HA -0.183 3.987 4.170 0.001 0.000 0.259 161 I C 2.078 178.295 176.117 0.167 0.000 1.194 161 I CA 1.235 62.576 61.300 0.068 0.000 1.473 161 I CB -0.579 37.371 38.000 -0.082 0.000 1.096 161 I HN 0.166 nan 8.210 nan 0.000 0.443 162 H N 1.191 120.255 119.070 -0.010 0.000 2.535 162 H HA 0.099 4.655 4.556 0.001 0.000 0.273 162 H C 1.966 177.367 175.328 0.122 0.000 0.983 162 H CA 0.865 56.971 56.048 0.097 0.000 1.238 162 H CB -0.022 29.798 29.762 0.097 0.000 1.412 162 H HN 0.510 nan 8.280 nan 0.000 0.562 163 Q N -0.427 119.492 119.800 0.200 0.000 2.331 163 Q HA -0.011 4.329 4.340 0.001 0.000 0.203 163 Q C 1.835 177.910 176.000 0.125 0.000 0.944 163 Q CA 0.813 56.705 55.803 0.148 0.000 0.892 163 Q CB 0.535 29.342 28.738 0.116 0.000 0.983 163 Q HN 0.296 nan 8.270 nan 0.000 0.482 164 V N 0.905 120.894 119.914 0.126 0.000 2.535 164 V HA -0.163 3.958 4.120 0.001 0.000 0.246 164 V C 2.025 178.190 176.094 0.120 0.000 1.045 164 V CA 0.878 63.241 62.300 0.106 0.000 1.058 164 V CB -0.290 31.592 31.823 0.098 0.000 0.689 164 V HN 0.376 nan 8.190 nan 0.000 0.461 165 L N 0.648 121.961 121.223 0.150 0.000 2.005 165 L HA 0.140 4.480 4.340 0.001 0.000 0.207 165 L C 1.197 178.146 176.870 0.133 0.000 1.072 165 L CA 2.299 57.232 54.840 0.155 0.000 0.744 165 L CB -0.573 41.589 42.059 0.171 0.000 0.895 165 L HN 0.371 nan 8.230 nan 0.000 0.433 166 A N -0.609 122.295 122.820 0.140 0.000 2.646 166 A HA 0.499 4.819 4.320 0.001 0.000 0.312 166 A C -1.748 175.911 177.584 0.124 0.000 1.245 166 A CA -1.122 50.993 52.037 0.130 0.000 0.755 166 A CB 0.601 19.693 19.000 0.152 0.000 1.132 166 A HN 0.147 nan 8.150 nan 0.000 0.458 167 P HA -0.238 nan 4.420 nan 0.000 0.222 167 P C 1.203 178.556 177.300 0.089 0.000 1.157 167 P CA 2.541 65.693 63.100 0.086 0.000 0.905 167 P CB 0.371 32.111 31.700 0.067 0.000 0.792 168 G N -1.960 106.894 108.800 0.090 0.000 4.222 168 G HA2 0.135 4.095 3.960 0.001 0.000 0.301 168 G HA3 0.135 4.095 3.960 0.001 0.000 0.301 168 G C 0.875 175.846 174.900 0.118 0.000 1.171 168 G CA 0.008 45.162 45.100 0.090 0.000 0.937 168 G HN 0.388 nan 8.290 nan 0.000 0.557 169 C N -1.300 118.093 119.300 0.155 0.000 2.472 169 C HA 0.267 4.727 4.460 0.001 0.000 0.278 169 C C 1.933 177.109 174.990 0.309 0.000 1.447 169 C CA -0.030 59.116 59.018 0.214 0.000 1.773 169 C CB -1.012 26.862 27.740 0.223 0.000 1.793 169 C HN 0.352 nan 8.230 nan 0.000 0.544 170 L N 0.538 121.916 121.223 0.258 0.000 2.693 170 L HA 0.161 4.502 4.340 0.001 0.000 0.235 170 L C 1.648 178.665 176.870 0.245 0.000 1.127 170 L CA 0.202 55.242 54.840 0.334 0.000 0.914 170 L CB -0.397 41.790 42.059 0.213 0.000 1.193 170 L HN 0.142 nan 8.230 nan 0.000 0.502 171 D N 1.003 121.482 120.400 0.131 0.000 2.149 171 D HA -0.177 4.464 4.640 0.001 0.000 0.198 171 D C 1.346 177.617 176.300 -0.048 0.000 0.990 171 D CA 1.367 55.392 54.000 0.042 0.000 0.839 171 D CB -0.119 40.694 40.800 0.021 0.000 0.948 171 D HN 0.237 nan 8.370 nan 0.000 0.460 172 N N -0.781 117.806 118.700 -0.190 0.000 2.449 172 N HA 0.042 4.782 4.740 0.001 0.000 0.191 172 N C -0.659 174.412 175.510 -0.732 0.000 1.161 172 N CA 0.112 52.873 53.050 -0.481 0.000 0.863 172 N CB 0.081 38.179 38.487 -0.648 0.000 0.980 172 N HN 0.076 nan 8.380 nan 0.000 0.458 173 F N -0.888 119.075 119.950 0.021 0.000 2.691 173 F HA 0.377 4.904 4.527 0.001 0.000 0.371 173 F C -1.772 174.040 175.800 0.021 0.000 1.159 173 F CA -2.275 55.737 58.000 0.020 0.000 1.174 173 F CB 2.005 41.023 39.000 0.030 0.000 1.419 173 F HN -0.145 nan 8.300 nan 0.000 0.514 174 P HA -0.182 nan 4.420 nan 0.000 0.214 174 P C 1.906 179.261 177.300 0.092 0.000 1.163 174 P CA 1.592 64.740 63.100 0.080 0.000 0.889 174 P CB 0.376 32.101 31.700 0.041 0.000 0.790 175 L N -1.589 119.691 121.223 0.094 0.000 2.012 175 L HA -0.181 4.159 4.340 0.001 0.000 0.210 175 L C 2.539 179.464 176.870 0.093 0.000 1.073 175 L CA 1.442 56.326 54.840 0.073 0.000 0.748 175 L CB -1.115 40.973 42.059 0.047 0.000 0.891 175 L HN -0.038 nan 8.230 nan 0.000 0.431 176 L N -0.969 120.315 121.223 0.101 0.000 2.141 176 L HA -0.159 4.182 4.340 0.001 0.000 0.209 176 L C 2.668 179.627 176.870 0.148 0.000 1.094 176 L CA 0.794 55.687 54.840 0.088 0.000 0.763 176 L CB -0.331 41.747 42.059 0.032 0.000 0.908 176 L HN 0.204 nan 8.230 nan 0.000 0.437 177 S N -0.228 115.555 115.700 0.138 0.000 2.387 177 S HA -0.087 4.383 4.470 0.001 0.000 0.226 177 S C 2.143 176.794 174.600 0.085 0.000 1.026 177 S CA 1.106 59.373 58.200 0.111 0.000 0.972 177 S CB -0.112 63.148 63.200 0.100 0.000 0.814 177 S HN 0.497 nan 8.310 nan 0.000 0.477 178 A N 0.241 123.110 122.820 0.081 0.000 1.968 178 A HA -0.007 4.313 4.320 0.001 0.000 0.217 178 A C 1.893 179.501 177.584 0.041 0.000 1.169 178 A CA 1.051 53.115 52.037 0.045 0.000 0.638 178 A CB -0.819 18.201 19.000 0.033 0.000 0.812 178 A HN 0.577 nan 8.150 nan 0.000 0.446 179 Y N 0.735 121.002 120.300 -0.054 0.000 2.181 179 Y HA -0.198 4.353 4.550 0.000 0.000 0.288 179 Y C 2.201 178.055 175.900 -0.078 0.000 1.146 179 Y CA 2.116 60.163 58.100 -0.088 0.000 1.164 179 Y CB -0.227 38.182 38.460 -0.084 0.000 0.982 179 Y HN 0.069 nan 8.280 nan 0.000 0.515 180 V N 0.381 120.312 119.914 0.029 0.000 2.358 180 V HA -0.265 3.856 4.120 0.001 0.000 0.246 180 V C 2.659 178.701 176.094 -0.087 0.000 1.047 180 V CA 1.658 63.926 62.300 -0.052 0.000 1.035 180 V CB -1.500 30.353 31.823 0.050 0.000 0.658 180 V HN 0.561 nan 8.190 nan 0.000 0.452 181 A N -0.060 122.732 122.820 -0.046 0.000 1.930 181 A HA -0.220 4.100 4.320 0.001 0.000 0.217 181 A C 2.390 179.927 177.584 -0.078 0.000 1.175 181 A CA 1.951 53.963 52.037 -0.041 0.000 0.627 181 A CB -0.477 18.514 19.000 -0.015 0.000 0.815 181 A HN 0.482 nan 8.150 nan 0.000 0.443 182 R N -0.942 119.481 120.500 -0.127 0.000 2.061 182 R HA -0.054 4.286 4.340 0.001 0.000 0.230 182 R C 1.804 177.992 176.300 -0.186 0.000 1.140 182 R CA 1.460 57.463 56.100 -0.161 0.000 0.940 182 R CB -0.399 29.772 30.300 -0.214 0.000 0.839 182 R HN 0.376 nan 8.270 nan 0.000 0.429 183 L N 0.527 121.576 121.223 -0.291 0.000 2.191 183 L HA -0.079 4.262 4.340 0.001 0.000 0.212 183 L C 2.197 178.988 176.870 -0.131 0.000 1.103 183 L CA 1.465 56.153 54.840 -0.253 0.000 0.769 183 L CB -0.259 41.545 42.059 -0.425 0.000 0.908 183 L HN 0.131 nan 8.230 nan 0.000 0.438 184 S N -0.963 114.675 115.700 -0.104 0.000 2.461 184 S HA 0.036 4.507 4.470 0.001 0.000 0.228 184 S C 2.110 176.702 174.600 -0.014 0.000 1.005 184 S CA 0.718 58.897 58.200 -0.035 0.000 0.942 184 S CB -0.130 63.059 63.200 -0.018 0.000 0.776 184 S HN 0.466 nan 8.310 nan 0.000 0.514 185 A N 1.632 124.432 122.820 -0.032 0.000 2.066 185 A HA 0.056 4.377 4.320 0.001 0.000 0.218 185 A C 1.042 178.625 177.584 -0.003 0.000 1.157 185 A CA 0.295 52.323 52.037 -0.016 0.000 0.670 185 A CB -0.232 18.751 19.000 -0.029 0.000 0.804 185 A HN 0.377 nan 8.150 nan 0.000 0.453 186 R N 0.837 121.334 120.500 -0.004 0.000 2.480 186 R HA 0.062 4.403 4.340 0.001 0.000 0.303 186 R C -1.422 174.899 176.300 0.035 0.000 0.985 186 R CA -0.760 55.350 56.100 0.018 0.000 1.051 186 R CB 0.189 30.504 30.300 0.024 0.000 0.935 186 R HN 0.308 nan 8.270 nan 0.000 0.410 187 P HA -0.286 nan 4.420 nan 0.000 0.217 187 P C 0.396 177.733 177.300 0.062 0.000 1.158 187 P CA 1.544 64.671 63.100 0.044 0.000 0.887 187 P CB 0.209 31.932 31.700 0.038 0.000 0.792 188 K N -0.336 120.104 120.400 0.067 0.000 2.026 188 K HA -0.041 4.279 4.320 0.001 0.000 0.208 188 K C 2.461 179.128 176.600 0.112 0.000 1.048 188 K CA 1.044 57.381 56.287 0.083 0.000 0.929 188 K CB -0.968 31.576 32.500 0.072 0.000 0.713 188 K HN 0.306 nan 8.250 nan 0.000 0.439 189 I N 1.061 121.692 120.570 0.101 0.000 2.202 189 I HA -0.247 3.924 4.170 0.001 0.000 0.242 189 I C 2.647 178.854 176.117 0.150 0.000 1.091 189 I CA 1.055 62.430 61.300 0.125 0.000 1.368 189 I CB -0.269 37.782 38.000 0.085 0.000 1.058 189 I HN 0.179 nan 8.210 nan 0.000 0.410 190 K N 1.408 121.866 120.400 0.098 0.000 2.074 190 K HA -0.235 4.086 4.320 0.001 0.000 0.209 190 K C 2.165 178.822 176.600 0.095 0.000 1.048 190 K CA 1.700 58.036 56.287 0.081 0.000 0.926 190 K CB -0.121 32.411 32.500 0.054 0.000 0.713 190 K HN 0.322 nan 8.250 nan 0.000 0.444 191 A N 0.341 123.227 122.820 0.110 0.000 1.933 191 A HA -0.150 4.170 4.320 0.001 0.000 0.218 191 A C 1.948 179.618 177.584 0.143 0.000 1.175 191 A CA 1.213 53.316 52.037 0.109 0.000 0.628 191 A CB -0.668 18.397 19.000 0.107 0.000 0.814 191 A HN 0.511 nan 8.150 nan 0.000 0.444 192 F N 0.509 120.476 119.950 0.029 0.000 2.163 192 F HA -0.009 4.519 4.527 0.002 0.000 0.297 192 F C 1.798 177.580 175.800 -0.030 0.000 1.094 192 F CA 1.332 59.339 58.000 0.013 0.000 1.290 192 F CB -0.197 38.802 39.000 -0.002 0.000 1.017 192 F HN 0.109 nan 8.300 nan 0.000 0.483 193 L N -0.662 120.554 121.223 -0.012 0.000 2.275 193 L HA -0.135 4.206 4.340 0.001 0.000 0.215 193 L C 1.458 178.399 176.870 0.119 0.000 1.119 193 L CA 1.044 55.879 54.840 -0.009 0.000 0.790 193 L CB -0.635 41.475 42.059 0.084 0.000 0.919 193 L HN 0.061 nan 8.230 nan 0.000 0.443 194 S N -0.925 114.805 115.700 0.050 0.000 2.575 194 S HA 0.090 4.560 4.470 0.001 0.000 0.237 194 S C 0.623 175.231 174.600 0.013 0.000 0.975 194 S CA -0.377 57.848 58.200 0.042 0.000 0.960 194 S CB 0.246 63.470 63.200 0.039 0.000 0.822 194 S HN 0.408 nan 8.310 nan 0.000 0.472 195 S N 2.169 117.855 115.700 -0.023 0.000 2.554 195 S HA 0.373 4.843 4.470 0.001 0.000 0.278 195 S C -1.596 172.984 174.600 -0.034 0.000 1.242 195 S CA -1.236 56.942 58.200 -0.037 0.000 1.051 195 S CB 1.403 64.556 63.200 -0.078 0.000 0.986 195 S HN 0.011 nan 8.310 nan 0.000 0.502 196 P HA -0.231 nan 4.420 nan 0.000 0.215 196 P C 1.249 178.537 177.300 -0.020 0.000 1.153 196 P CA 1.663 64.750 63.100 -0.021 0.000 0.853 196 P CB -0.109 31.585 31.700 -0.010 0.000 0.788 197 E N -0.727 119.470 120.200 -0.006 0.000 2.267 197 E HA -0.255 4.095 4.350 0.001 0.000 0.197 197 E C 2.031 178.650 176.600 0.032 0.000 0.998 197 E CA 1.093 57.508 56.400 0.025 0.000 0.830 197 E CB -0.858 28.875 29.700 0.056 0.000 0.751 197 E HN 0.358 nan 8.360 nan 0.000 0.491 198 H N 0.746 119.712 119.070 -0.174 0.000 2.388 198 H HA 0.091 4.648 4.556 0.001 0.000 0.304 198 H C 1.930 177.187 175.328 -0.119 0.000 1.049 198 H CA 1.410 57.314 56.048 -0.241 0.000 1.371 198 H CB -0.153 29.243 29.762 -0.609 0.000 1.436 198 H HN 0.024 nan 8.280 nan 0.000 0.544 199 V N 1.524 121.277 119.914 -0.268 0.000 2.295 199 V HA -0.256 3.864 4.120 0.001 0.000 0.246 199 V C 1.763 177.757 176.094 -0.167 0.000 1.049 199 V CA 2.046 64.188 62.300 -0.262 0.000 1.024 199 V CB -0.529 31.221 31.823 -0.123 0.000 0.648 199 V HN 0.541 nan 8.190 nan 0.000 0.447 200 N N 0.143 118.787 118.700 -0.094 0.000 2.520 200 N HA -0.092 4.648 4.740 0.001 0.000 0.185 200 N C 1.090 176.574 175.510 -0.043 0.000 1.068 200 N CA 0.508 53.526 53.050 -0.053 0.000 0.911 200 N CB -0.369 38.104 38.487 -0.025 0.000 0.961 200 N HN 0.489 nan 8.380 nan 0.000 0.446 201 R N 2.007 122.474 120.500 -0.055 0.000 2.254 201 R HA 0.209 4.549 4.340 0.001 0.000 0.318 201 R C -2.459 173.822 176.300 -0.032 0.000 1.031 201 R CA -1.455 54.639 56.100 -0.010 0.000 0.905 201 R CB 1.000 31.331 30.300 0.052 0.000 1.050 201 R HN -0.040 nan 8.270 nan 0.000 0.456 202 P HA 0.023 nan 4.420 nan 0.000 0.274 202 P C 0.570 177.888 177.300 0.030 0.000 1.231 202 P CA -0.076 63.017 63.100 -0.011 0.000 0.790 202 P CB 0.988 32.676 31.700 -0.019 0.000 0.951 203 I N 1.202 121.791 120.570 0.031 0.000 2.113 203 I HA -0.222 3.948 4.170 0.001 0.000 0.238 203 I C 1.128 177.319 176.117 0.124 0.000 1.070 203 I CA 1.644 62.998 61.300 0.090 0.000 1.332 203 I CB -0.487 37.572 38.000 0.098 0.000 1.044 203 I HN 0.451 nan 8.210 nan 0.000 0.402 204 N N -0.533 118.202 118.700 0.058 0.000 2.525 204 N HA 0.387 5.128 4.740 0.001 0.000 0.288 204 N C 0.355 175.858 175.510 -0.011 0.000 1.242 204 N CA -0.285 52.796 53.050 0.052 0.000 0.905 204 N CB 1.131 39.555 38.487 -0.106 0.000 1.258 204 N HN 0.053 nan 8.380 nan 0.000 0.551 205 G N -0.329 108.485 108.800 0.023 0.000 3.591 205 G HA2 0.020 3.980 3.960 0.001 0.000 0.282 205 G HA3 0.020 3.980 3.960 0.001 0.000 0.282 205 G C 0.081 174.913 174.900 -0.113 0.000 1.238 205 G CA -0.177 44.894 45.100 -0.049 0.000 0.993 205 G HN 0.709 nan 8.290 nan 0.000 0.542 206 N N -1.759 116.811 118.700 -0.217 0.000 2.193 206 N HA 0.143 4.884 4.740 0.001 0.000 0.236 206 N C 1.273 176.636 175.510 -0.246 0.000 1.347 206 N CA 0.284 53.188 53.050 -0.243 0.000 0.812 206 N CB -0.053 38.225 38.487 -0.348 0.000 1.297 206 N HN 0.348 nan 8.380 nan 0.000 0.499 207 G N 0.671 109.344 108.800 -0.211 0.000 2.212 207 G HA2 -0.349 3.612 3.960 0.001 0.000 0.266 207 G HA3 -0.349 3.612 3.960 0.001 0.000 0.266 207 G C -0.313 174.432 174.900 -0.258 0.000 0.978 207 G CA 0.673 45.661 45.100 -0.187 0.000 0.632 207 G HN 0.496 nan 8.290 nan 0.000 0.537 208 K N 1.135 121.292 120.400 -0.406 0.000 2.201 208 K HA 0.543 4.863 4.320 0.001 0.000 0.278 208 K C 0.584 176.883 176.600 -0.501 0.000 1.027 208 K CA -0.088 55.821 56.287 -0.631 0.000 0.909 208 K CB 0.883 32.760 32.500 -1.038 0.000 1.062 208 K HN 0.712 nan 8.250 nan 0.000 0.465 209 Q N 0.000 119.576 119.800 -0.374 0.000 2.315 209 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 209 Q CA 0.000 55.728 55.803 -0.125 0.000 1.022 209 Q CB 0.000 28.715 28.738 -0.037 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481