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 3b5l_1_B DATA FIRST_RESID -3 DATA SEQUENCE GSHMDTTITQ NQTGYDNGYF YSFWTDAPGT VSMTLHSGGS YSTSWRNTGH DATA SEQUENCE FKAGKGWSTG GRRTVTYNAS FNPSGIAYLT LYGWTRNPLV SYLIVESWGT DATA SEQUENCE YRPTGTYKGT VTTDGGTYDI YETWRYNAPS IEGTRTFQIF WSVRQQKRTS DATA SEQUENCE GTITIGNHFD AWARAGMNLG SHDYQIMATK GWQSSGSSTV SISEGGNP 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.946 3.960 -0.023 0.000 0.244 -3 G C 0.000 174.947 174.900 0.078 0.000 0.946 -3 G CA 0.000 45.137 45.100 0.062 0.000 0.502 -2 S N -1.127 114.625 115.700 0.086 0.000 2.461 -2 S HA 0.029 4.485 4.470 -0.023 0.000 0.228 -2 S C 0.983 175.637 174.600 0.089 0.000 1.005 -2 S CA 0.919 59.162 58.200 0.072 0.000 0.942 -2 S CB -0.432 62.804 63.200 0.060 0.000 0.776 -2 S HN 0.928 nan 8.310 nan 0.000 0.514 -1 H N 1.943 121.032 119.070 0.032 0.000 3.140 -1 H HA 0.142 4.683 4.556 -0.025 0.000 0.316 -1 H C -0.052 175.293 175.328 0.027 0.000 0.986 -1 H CA 0.729 56.797 56.048 0.034 0.000 1.397 -1 H CB 0.136 29.927 29.762 0.047 0.000 1.377 -1 H HN 0.306 nan 8.280 nan 0.000 0.585 0 M N 5.117 124.497 119.600 -0.367 0.000 2.151 0 M HA 0.098 4.564 4.480 -0.023 0.000 0.349 0 M C -0.429 175.669 176.300 -0.336 0.000 1.284 0 M CA -0.690 54.464 55.300 -0.243 0.000 1.173 0 M CB 0.573 33.070 32.600 -0.172 0.000 1.469 0 M HN 0.640 nan 8.290 nan 0.000 0.439 1 D N 2.665 123.030 120.400 -0.059 0.000 2.443 1 D HA 0.172 4.798 4.640 -0.023 0.000 0.239 1 D C 0.376 176.647 176.300 -0.047 0.000 1.136 1 D CA 0.667 54.702 54.000 0.059 0.000 0.879 1 D CB 0.861 41.762 40.800 0.169 0.000 1.195 1 D HN 0.547 nan 8.370 nan 0.000 0.443 2 T N -1.877 112.639 114.554 -0.065 0.000 2.916 2 T HA 0.719 5.055 4.350 -0.023 0.000 0.292 2 T C -0.346 174.274 174.700 -0.133 0.000 1.064 2 T CA -0.909 61.130 62.100 -0.101 0.000 1.011 2 T CB 1.634 70.431 68.868 -0.118 0.000 1.152 2 T HN 0.117 nan 8.240 nan 0.000 0.510 3 T N 1.761 116.233 114.554 -0.138 0.000 2.809 3 T HA 0.559 4.895 4.350 -0.023 0.000 0.284 3 T C -0.257 174.311 174.700 -0.221 0.000 0.992 3 T CA -0.513 61.484 62.100 -0.172 0.000 0.957 3 T CB 0.475 69.269 68.868 -0.123 0.000 0.942 3 T HN 0.581 nan 8.240 nan 0.000 0.439 4 I N 3.016 123.384 120.570 -0.336 0.000 2.385 4 I HA 0.353 4.509 4.170 -0.023 0.000 0.294 4 I C 1.307 177.013 176.117 -0.685 0.000 0.988 4 I CA -0.459 60.564 61.300 -0.461 0.000 1.265 4 I CB 1.728 39.399 38.000 -0.548 0.000 1.388 4 I HN 0.800 nan 8.210 nan 0.000 0.480 5 T N -0.179 114.083 114.554 -0.486 0.000 3.087 5 T HA 0.292 4.628 4.350 -0.023 0.000 0.283 5 T C 0.223 174.909 174.700 -0.023 0.000 0.956 5 T CA -0.121 61.781 62.100 -0.329 0.000 0.894 5 T CB 0.246 69.039 68.868 -0.125 0.000 1.160 5 T HN 0.633 nan 8.240 nan 0.000 0.532 6 Q N 1.109 120.900 119.800 -0.014 0.000 2.365 6 Q HA 0.668 4.994 4.340 -0.023 0.000 0.269 6 Q C -0.631 175.554 176.000 0.308 0.000 1.061 6 Q CA -1.075 54.825 55.803 0.162 0.000 0.816 6 Q CB 0.480 29.251 28.738 0.056 0.000 1.325 6 Q HN 0.350 nan 8.270 nan 0.000 0.446 7 N N 2.729 121.578 118.700 0.249 0.000 2.223 7 N HA 0.118 4.844 4.740 -0.023 0.000 0.271 7 N C -0.016 175.620 175.510 0.210 0.000 1.315 7 N CA 0.956 54.136 53.050 0.216 0.000 0.835 7 N CB 0.195 38.702 38.487 0.034 0.000 1.066 7 N HN 0.850 nan 8.380 nan 0.000 0.486 8 Q N -1.052 118.897 119.800 0.248 0.000 2.776 8 Q HA 0.547 4.873 4.340 -0.023 0.000 0.289 8 Q C -1.516 174.482 176.000 -0.003 0.000 0.912 8 Q CA -1.079 54.796 55.803 0.119 0.000 0.789 8 Q CB 1.057 29.864 28.738 0.115 0.000 1.498 8 Q HN 0.477 nan 8.270 nan 0.000 0.408 9 T N -1.968 112.467 114.554 -0.198 0.000 2.906 9 T HA 0.959 5.295 4.350 -0.023 0.000 0.295 9 T C 0.091 174.286 174.700 -0.843 0.000 1.075 9 T CA -0.025 61.699 62.100 -0.628 0.000 1.005 9 T CB 1.914 70.531 68.868 -0.419 0.000 1.136 9 T HN 1.309 nan 8.240 nan 0.000 0.498 10 G N 0.031 107.939 108.800 -1.488 0.000 2.348 10 G HA2 0.498 4.444 3.960 -0.023 0.000 0.296 10 G HA3 0.498 4.444 3.960 -0.023 0.000 0.296 10 G C -2.431 171.853 174.900 -1.026 0.000 1.258 10 G CA -0.912 43.586 45.100 -1.005 0.000 0.868 10 G HN 0.726 nan 8.290 nan 0.000 0.488 11 Y N -0.076 120.179 120.300 -0.074 0.000 2.446 11 Y HA 0.663 5.201 4.550 -0.019 0.000 0.345 11 Y C -0.765 175.328 175.900 0.322 0.000 0.984 11 Y CA -0.635 57.552 58.100 0.145 0.000 1.058 11 Y CB 2.774 41.307 38.460 0.122 0.000 1.220 11 Y HN 0.526 nan 8.280 nan 0.000 0.455 12 D N 2.419 123.105 120.400 0.477 0.000 2.602 12 D HA 0.274 4.900 4.640 -0.023 0.000 0.245 12 D C -0.778 175.697 176.300 0.292 0.000 1.325 12 D CA -0.419 53.774 54.000 0.322 0.000 0.952 12 D CB 0.400 41.292 40.800 0.153 0.000 1.317 12 D HN 0.615 nan 8.370 nan 0.000 0.577 13 N N 3.176 122.026 118.700 0.250 0.000 2.725 13 N HA -0.209 4.517 4.740 -0.023 0.000 0.249 13 N C 0.992 176.621 175.510 0.199 0.000 1.103 13 N CA 1.270 54.455 53.050 0.224 0.000 0.707 13 N CB -1.313 37.300 38.487 0.210 0.000 1.043 13 N HN 0.959 nan 8.380 nan 0.000 0.553 14 G N -1.748 107.138 108.800 0.143 0.000 2.179 14 G HA2 -0.368 3.579 3.960 -0.023 0.000 0.260 14 G HA3 -0.368 3.579 3.960 -0.023 0.000 0.260 14 G C -0.199 174.663 174.900 -0.063 0.000 0.977 14 G CA 0.525 45.620 45.100 -0.008 0.000 0.641 14 G HN 0.484 nan 8.290 nan 0.000 0.533 15 Y N -0.034 120.357 120.300 0.151 0.000 2.326 15 Y HA 0.588 5.124 4.550 -0.023 0.000 0.337 15 Y C 0.678 176.711 175.900 0.223 0.000 1.023 15 Y CA -1.227 56.915 58.100 0.070 0.000 1.143 15 Y CB 0.739 39.163 38.460 -0.060 0.000 1.183 15 Y HN 0.190 nan 8.280 nan 0.000 0.485 16 F N 6.106 126.145 119.950 0.147 0.000 2.563 16 F HA 0.218 4.732 4.527 -0.022 0.000 0.363 16 F C -0.594 175.160 175.800 -0.076 0.000 1.123 16 F CA -0.641 57.270 58.000 -0.148 0.000 1.307 16 F CB 0.030 38.929 39.000 -0.168 0.000 1.115 16 F HN 0.433 nan 8.300 nan 0.000 0.592 17 Y N 2.348 122.014 120.300 -1.056 0.000 2.545 17 Y HA 0.672 5.205 4.550 -0.029 0.000 0.348 17 Y C -1.245 173.964 175.900 -1.151 0.000 1.002 17 Y CA -1.446 56.149 58.100 -0.841 0.000 1.039 17 Y CB 1.394 39.592 38.460 -0.437 0.000 1.271 17 Y HN 0.568 nan 8.280 nan 0.000 0.467 18 S N 3.457 118.833 115.700 -0.541 0.000 2.575 18 S HA 0.670 5.126 4.470 -0.023 0.000 0.278 18 S C -2.187 172.432 174.600 0.032 0.000 1.139 18 S CA -0.534 57.438 58.200 -0.379 0.000 0.954 18 S CB 0.640 63.546 63.200 -0.491 0.000 1.054 18 S HN 0.739 nan 8.310 nan 0.000 0.483 19 F N 5.258 125.213 119.950 0.009 0.000 2.518 19 F HA 0.808 5.320 4.527 -0.024 0.000 0.323 19 F C -1.541 174.390 175.800 0.218 0.000 1.129 19 F CA -0.572 57.489 58.000 0.102 0.000 0.920 19 F CB 1.207 40.249 39.000 0.070 0.000 1.160 19 F HN 0.745 nan 8.300 nan 0.000 0.440 20 W N 6.353 127.287 121.300 -0.610 0.000 3.274 20 W HA 0.589 5.292 4.660 0.071 0.000 0.327 20 W C -1.722 174.504 176.519 -0.487 0.000 1.172 20 W CA -0.430 56.680 57.345 -0.392 0.000 1.217 20 W CB 2.100 31.503 29.460 -0.094 0.000 1.376 20 W HN 0.743 nan 8.180 nan 0.000 0.507 21 T N 3.182 117.135 114.554 -1.001 0.000 2.853 21 T HA 0.182 4.518 4.350 -0.023 0.000 0.311 21 T C -0.425 173.676 174.700 -0.999 0.000 1.307 21 T CA -0.255 61.385 62.100 -0.767 0.000 1.019 21 T CB 1.213 69.852 68.868 -0.383 0.000 1.264 21 T HN 0.505 nan 8.240 nan 0.000 0.497 22 D N 1.195 121.249 120.400 -0.577 0.000 2.368 22 D HA 0.380 5.006 4.640 -0.023 0.000 0.218 22 D C 0.391 176.619 176.300 -0.119 0.000 1.112 22 D CA -0.188 53.621 54.000 -0.317 0.000 0.834 22 D CB 0.286 41.042 40.800 -0.074 0.000 0.953 22 D HN 0.536 nan 8.370 nan 0.000 0.505 23 A N 1.439 124.196 122.820 -0.106 0.000 3.355 23 A HA 0.425 4.731 4.320 -0.023 0.000 0.290 23 A C -2.711 174.858 177.584 -0.026 0.000 0.973 23 A CA -1.126 50.886 52.037 -0.042 0.000 0.933 23 A CB 0.459 19.448 19.000 -0.019 0.000 1.138 23 A HN -0.008 nan 8.150 nan 0.000 0.490 24 P HA 0.276 nan 4.420 nan 0.000 0.268 24 P C 1.025 178.336 177.300 0.019 0.000 1.204 24 P CA 1.869 64.980 63.100 0.018 0.000 0.768 24 P CB 1.048 32.749 31.700 0.003 0.000 0.842 25 G N 2.499 111.320 108.800 0.035 0.000 2.194 25 G HA2 -0.251 3.695 3.960 -0.023 0.000 0.236 25 G HA3 -0.251 3.695 3.960 -0.023 0.000 0.236 25 G C 0.633 175.540 174.900 0.011 0.000 0.987 25 G CA 0.466 45.573 45.100 0.013 0.000 0.635 25 G HN 0.737 nan 8.290 nan 0.000 0.520 26 T N -2.649 111.919 114.554 0.023 0.000 3.044 26 T HA 0.611 4.947 4.350 -0.023 0.000 0.260 26 T C 0.351 175.072 174.700 0.034 0.000 1.019 26 T CA 0.652 62.762 62.100 0.017 0.000 0.921 26 T CB 1.273 70.145 68.868 0.007 0.000 1.053 26 T HN 1.576 nan 8.240 nan 0.000 0.533 27 V N 1.546 121.497 119.914 0.061 0.000 2.969 27 V HA 0.776 4.882 4.120 -0.023 0.000 0.304 27 V C -1.699 174.490 176.094 0.158 0.000 1.192 27 V CA -0.119 62.227 62.300 0.076 0.000 0.962 27 V CB 2.294 34.068 31.823 -0.082 0.000 1.045 27 V HN 0.687 nan 8.190 nan 0.000 0.428 28 S N 6.415 122.179 115.700 0.107 0.000 2.595 28 S HA 0.809 5.265 4.470 -0.023 0.000 0.281 28 S C -0.930 173.672 174.600 0.002 0.000 1.117 28 S CA -0.762 57.408 58.200 -0.050 0.000 0.873 28 S CB 2.050 65.201 63.200 -0.081 0.000 1.108 28 S HN 1.243 nan 8.310 nan 0.000 0.477 29 M N 2.302 121.772 119.600 -0.217 0.000 2.259 29 M HA 0.455 4.921 4.480 -0.023 0.000 0.304 29 M C -1.552 174.646 176.300 -0.170 0.000 1.019 29 M CA -0.138 55.119 55.300 -0.072 0.000 0.922 29 M CB 1.971 34.557 32.600 -0.024 0.000 1.600 29 M HN 0.830 nan 8.290 nan 0.000 0.433 30 T N 5.904 120.386 114.554 -0.120 0.000 2.749 30 T HA 0.475 4.811 4.350 -0.023 0.000 0.287 30 T C -0.230 174.227 174.700 -0.405 0.000 0.970 30 T CA -0.505 61.446 62.100 -0.248 0.000 0.980 30 T CB 0.644 69.383 68.868 -0.214 0.000 0.924 30 T HN 0.589 nan 8.240 nan 0.000 0.456 31 L N 5.477 126.500 121.223 -0.333 0.000 2.281 31 L HA 0.369 4.695 4.340 -0.023 0.000 0.285 31 L C 0.667 177.406 176.870 -0.219 0.000 1.074 31 L CA -0.670 54.000 54.840 -0.283 0.000 0.817 31 L CB 0.211 42.128 42.059 -0.237 0.000 1.168 31 L HN 0.601 nan 8.230 nan 0.000 0.434 32 H N 0.938 119.959 119.070 -0.081 0.000 2.669 32 H HA 0.317 4.860 4.556 -0.021 0.000 0.318 32 H C 0.209 175.203 175.328 -0.556 0.000 1.429 32 H CA -0.899 55.056 56.048 -0.155 0.000 1.460 32 H CB 1.320 31.030 29.762 -0.086 0.000 1.784 32 H HN 0.580 nan 8.280 nan 0.000 0.750 33 S N -0.447 115.099 115.700 -0.256 0.000 2.566 33 S HA 0.232 4.689 4.470 -0.023 0.000 0.280 33 S C 1.174 175.663 174.600 -0.187 0.000 1.343 33 S CA 0.132 58.159 58.200 -0.289 0.000 1.036 33 S CB 0.187 63.358 63.200 -0.049 0.000 0.866 33 S HN 1.032 nan 8.310 nan 0.000 0.526 34 G N 2.318 111.055 108.800 -0.105 0.000 2.634 34 G HA2 -0.206 3.740 3.960 -0.023 0.000 0.309 34 G HA3 -0.206 3.740 3.960 -0.023 0.000 0.309 34 G C 0.661 175.373 174.900 -0.313 0.000 1.265 34 G CA 0.273 45.358 45.100 -0.024 0.000 0.998 34 G HN 1.986 nan 8.290 nan 0.000 0.551 35 G N -0.040 108.356 108.800 -0.673 0.000 3.440 35 G HA2 0.488 4.434 3.960 -0.023 0.000 0.263 35 G HA3 0.488 4.434 3.960 -0.023 0.000 0.263 35 G C 0.345 175.018 174.900 -0.379 0.000 1.236 35 G CA 1.210 45.640 45.100 -1.117 0.000 0.927 35 G HN 0.878 nan 8.290 nan 0.000 0.530 36 S N -0.229 115.362 115.700 -0.181 0.000 2.549 36 S HA 0.750 5.206 4.470 -0.023 0.000 0.297 36 S C -0.879 173.799 174.600 0.131 0.000 1.115 36 S CA -0.547 57.645 58.200 -0.013 0.000 1.059 36 S CB 1.210 64.417 63.200 0.012 0.000 1.046 36 S HN 0.517 nan 8.310 nan 0.000 0.506 37 Y N -1.308 119.039 120.300 0.079 0.000 2.638 37 Y HA 0.820 5.356 4.550 -0.024 0.000 0.335 37 Y C -0.823 175.141 175.900 0.107 0.000 1.155 37 Y CA -1.011 57.057 58.100 -0.054 0.000 1.046 37 Y CB 0.691 39.093 38.460 -0.097 0.000 1.303 37 Y HN 0.455 nan 8.280 nan 0.000 0.460 38 S N 0.626 116.370 115.700 0.073 0.000 2.600 38 S HA 0.823 5.279 4.470 -0.023 0.000 0.300 38 S C -0.822 173.952 174.600 0.290 0.000 1.087 38 S CA -0.411 57.896 58.200 0.179 0.000 0.965 38 S CB 1.893 65.257 63.200 0.273 0.000 1.089 38 S HN 0.972 nan 8.310 nan 0.000 0.496 39 T N -1.401 113.352 114.554 0.331 0.000 2.906 39 T HA 0.819 5.155 4.350 -0.023 0.000 0.295 39 T C -0.809 174.083 174.700 0.320 0.000 1.075 39 T CA -0.789 61.534 62.100 0.370 0.000 1.005 39 T CB 1.757 70.940 68.868 0.526 0.000 1.136 39 T HN 0.428 nan 8.240 nan 0.000 0.498 40 S N 1.007 116.868 115.700 0.268 0.000 2.572 40 S HA 0.731 5.187 4.470 -0.023 0.000 0.274 40 S C -1.977 172.731 174.600 0.179 0.000 1.150 40 S CA -0.953 57.324 58.200 0.129 0.000 0.944 40 S CB 0.619 63.828 63.200 0.017 0.000 1.071 40 S HN 0.948 nan 8.310 nan 0.000 0.479 41 W N 1.575 122.766 121.300 -0.182 0.000 3.033 41 W HA 0.862 5.502 4.660 -0.033 0.000 0.336 41 W C -0.737 175.691 176.519 -0.151 0.000 1.173 41 W CA -0.948 56.251 57.345 -0.243 0.000 1.185 41 W CB 0.556 29.709 29.460 -0.512 0.000 1.425 41 W HN 0.807 nan 8.180 nan 0.000 0.536 42 R N 2.481 122.982 120.500 0.002 0.000 2.531 42 R HA 0.408 4.734 4.340 -0.023 0.000 0.293 42 R C -0.203 176.090 176.300 -0.011 0.000 1.124 42 R CA -0.585 55.476 56.100 -0.066 0.000 0.945 42 R CB 0.139 30.388 30.300 -0.085 0.000 1.195 42 R HN 0.823 nan 8.270 nan 0.000 0.433 43 N N 0.935 119.628 118.700 -0.012 0.000 2.705 43 N HA -0.143 4.584 4.740 -0.023 0.000 0.255 43 N C 0.175 175.666 175.510 -0.032 0.000 1.008 43 N CA 1.723 54.752 53.050 -0.034 0.000 0.742 43 N CB -0.716 37.740 38.487 -0.052 0.000 0.906 43 N HN 0.901 nan 8.380 nan 0.000 0.541 44 T N -1.849 112.715 114.554 0.017 0.000 2.833 44 T HA 0.636 4.973 4.350 -0.023 0.000 0.292 44 T C 1.223 175.866 174.700 -0.094 0.000 1.031 44 T CA 0.216 62.318 62.100 0.003 0.000 0.937 44 T CB 1.127 70.031 68.868 0.059 0.000 1.256 44 T HN 0.363 nan 8.240 nan 0.000 0.551 45 G N -0.857 107.914 108.800 -0.047 0.000 3.271 45 G HA2 0.348 4.295 3.960 -0.023 0.000 0.174 45 G HA3 0.348 4.295 3.960 -0.023 0.000 0.174 45 G C -0.567 174.319 174.900 -0.023 0.000 1.385 45 G CA -0.310 44.736 45.100 -0.092 0.000 0.979 45 G HN 0.767 nan 8.290 nan 0.000 0.610 46 H N 0.023 119.240 119.070 0.245 0.000 2.683 46 H HA 0.419 4.950 4.556 -0.040 0.000 0.339 46 H C -0.784 174.707 175.328 0.271 0.000 1.081 46 H CA 0.412 56.655 56.048 0.325 0.000 1.432 46 H CB 0.924 30.959 29.762 0.454 0.000 1.462 46 H HN 0.377 nan 8.280 nan 0.000 0.557 47 F N -1.218 118.820 119.950 0.146 0.000 2.631 47 F HA 0.682 5.170 4.527 -0.065 0.000 0.308 47 F C -1.163 174.632 175.800 -0.009 0.000 1.097 47 F CA -1.076 56.920 58.000 -0.008 0.000 0.952 47 F CB 1.047 39.930 39.000 -0.194 0.000 1.307 47 F HN 0.445 nan 8.300 nan 0.000 0.450 48 K N 1.269 121.683 120.400 0.023 0.000 2.525 48 K HA 0.941 5.247 4.320 -0.023 0.000 0.254 48 K C -1.942 174.691 176.600 0.056 0.000 0.934 48 K CA -0.484 55.744 56.287 -0.098 0.000 0.802 48 K CB 1.291 33.692 32.500 -0.165 0.000 1.295 48 K HN 1.972 nan 8.250 nan 0.000 0.433 49 A N 0.567 123.442 122.820 0.093 0.000 2.488 49 A HA 1.002 5.308 4.320 -0.023 0.000 0.298 49 A C 0.077 177.569 177.584 -0.153 0.000 1.044 49 A CA -0.242 51.843 52.037 0.079 0.000 0.693 49 A CB 1.483 20.652 19.000 0.282 0.000 1.272 49 A HN 2.162 nan 8.150 nan 0.000 0.402 50 G N 0.665 109.247 108.800 -0.364 0.000 2.523 50 G HA2 0.555 4.501 3.960 -0.023 0.000 0.291 50 G HA3 0.555 4.501 3.960 -0.023 0.000 0.291 50 G C -1.714 172.933 174.900 -0.422 0.000 1.450 50 G CA -0.755 44.004 45.100 -0.569 0.000 0.790 50 G HN 0.661 nan 8.290 nan 0.000 0.496 51 K N -0.580 119.679 120.400 -0.235 0.000 2.259 51 K HA 0.806 5.112 4.320 -0.023 0.000 0.249 51 K C 0.303 176.896 176.600 -0.012 0.000 0.942 51 K CA -0.049 56.196 56.287 -0.071 0.000 0.816 51 K CB 2.297 34.778 32.500 -0.032 0.000 1.155 51 K HN 1.054 nan 8.250 nan 0.000 0.428 52 G N 1.172 109.941 108.800 -0.051 0.000 2.570 52 G HA2 0.139 4.085 3.960 -0.023 0.000 0.072 52 G HA3 0.139 4.085 3.960 -0.023 0.000 0.072 52 G C -1.744 172.874 174.900 -0.469 0.000 1.030 52 G CA -0.620 44.242 45.100 -0.398 0.000 1.277 52 G HN 0.486 nan 8.290 nan 0.000 0.559 53 W N 1.283 122.802 121.300 0.365 0.000 3.022 53 W HA 0.467 5.113 4.660 -0.022 0.000 0.335 53 W C 1.107 177.606 176.519 -0.033 0.000 1.133 53 W CA 0.090 57.572 57.345 0.228 0.000 1.219 53 W CB 1.937 31.487 29.460 0.151 0.000 1.409 53 W HN 0.688 nan 8.180 nan 0.000 0.507 54 S N 0.314 115.987 115.700 -0.044 0.000 2.428 54 S HA -0.023 4.434 4.470 -0.023 0.000 0.230 54 S C 0.608 175.106 174.600 -0.170 0.000 1.014 54 S CA 0.882 58.714 58.200 -0.614 0.000 0.957 54 S CB -0.124 62.837 63.200 -0.399 0.000 0.784 54 S HN 0.328 nan 8.310 nan 0.000 0.499 55 T N 1.949 116.535 114.554 0.054 0.000 2.815 55 T HA 0.655 4.991 4.350 -0.023 0.000 0.289 55 T C 0.311 175.079 174.700 0.115 0.000 1.000 55 T CA -0.464 61.682 62.100 0.078 0.000 0.958 55 T CB 1.407 70.312 68.868 0.062 0.000 0.944 55 T HN 0.395 nan 8.240 nan 0.000 0.442 56 G N 1.391 110.263 108.800 0.120 0.000 2.599 56 G HA2 0.698 4.644 3.960 -0.023 0.000 0.264 56 G HA3 0.698 4.644 3.960 -0.023 0.000 0.264 56 G C 0.127 174.919 174.900 -0.179 0.000 1.200 56 G CA -0.054 45.067 45.100 0.035 0.000 0.896 56 G HN 0.988 nan 8.290 nan 0.000 0.536 57 G N -1.204 107.437 108.800 -0.265 0.000 2.494 57 G HA2 0.397 4.343 3.960 -0.023 0.000 0.308 57 G HA3 0.397 4.343 3.960 -0.023 0.000 0.308 57 G C -0.452 174.375 174.900 -0.121 0.000 1.263 57 G CA -0.971 43.995 45.100 -0.223 0.000 0.840 57 G HN 0.511 nan 8.290 nan 0.000 0.479 58 R N 0.773 121.223 120.500 -0.084 0.000 4.609 58 R HA 0.205 4.531 4.340 -0.023 0.000 0.235 58 R C 0.464 176.621 176.300 -0.238 0.000 1.836 58 R CA -0.172 55.827 56.100 -0.169 0.000 1.564 58 R CB -0.035 30.229 30.300 -0.060 0.000 1.382 58 R HN 0.172 nan 8.270 nan 0.000 0.776 59 R N 0.349 120.669 120.500 -0.299 0.000 2.594 59 R HA 0.102 4.428 4.340 -0.023 0.000 0.272 59 R C -0.061 176.097 176.300 -0.236 0.000 1.074 59 R CA 0.279 56.195 56.100 -0.306 0.000 1.105 59 R CB 0.865 30.870 30.300 -0.492 0.000 1.008 59 R HN 0.009 nan 8.270 nan 0.000 0.472 60 T N 2.882 117.339 114.554 -0.162 0.000 2.744 60 T HA 0.331 4.667 4.350 -0.023 0.000 0.291 60 T C -0.187 174.498 174.700 -0.025 0.000 0.957 60 T CA -0.679 61.369 62.100 -0.087 0.000 1.002 60 T CB 0.951 69.782 68.868 -0.061 0.000 0.919 60 T HN 0.421 nan 8.240 nan 0.000 0.468 61 V N 1.363 121.305 119.914 0.046 0.000 2.769 61 V HA 0.889 4.995 4.120 -0.023 0.000 0.312 61 V C -0.332 175.892 176.094 0.216 0.000 1.061 61 V CA -0.702 61.702 62.300 0.173 0.000 0.931 61 V CB 2.151 34.138 31.823 0.273 0.000 1.010 61 V HN 0.736 nan 8.190 nan 0.000 0.433 62 T N 4.530 119.230 114.554 0.243 0.000 2.824 62 T HA 0.755 5.091 4.350 -0.023 0.000 0.282 62 T C -1.045 173.807 174.700 0.254 0.000 0.993 62 T CA -0.207 62.008 62.100 0.192 0.000 0.967 62 T CB 1.183 70.113 68.868 0.103 0.000 0.960 62 T HN 1.086 nan 8.240 nan 0.000 0.441 63 Y N 1.165 121.529 120.300 0.106 0.000 2.581 63 Y HA 0.857 5.395 4.550 -0.021 0.000 0.345 63 Y C -1.060 174.876 175.900 0.061 0.000 1.036 63 Y CA -1.331 56.823 58.100 0.089 0.000 1.042 63 Y CB 1.651 40.176 38.460 0.107 0.000 1.289 63 Y HN 0.508 nan 8.280 nan 0.000 0.471 64 N N 1.206 119.964 118.700 0.096 0.000 2.336 64 N HA 0.765 5.491 4.740 -0.023 0.000 0.290 64 N C -2.008 173.596 175.510 0.156 0.000 1.058 64 N CA -0.210 52.849 53.050 0.014 0.000 0.865 64 N CB 2.287 40.761 38.487 -0.022 0.000 1.581 64 N HN 1.153 nan 8.380 nan 0.000 0.480 65 A N 1.539 124.465 122.820 0.176 0.000 2.515 65 A HA 0.708 5.014 4.320 -0.023 0.000 0.298 65 A C -1.162 176.515 177.584 0.155 0.000 1.059 65 A CA -0.696 51.450 52.037 0.181 0.000 0.698 65 A CB 1.528 20.683 19.000 0.258 0.000 1.289 65 A HN 0.492 nan 8.150 nan 0.000 0.404 66 S N 0.783 116.568 115.700 0.142 0.000 2.437 66 S HA 0.708 5.164 4.470 -0.023 0.000 0.305 66 S C -1.501 173.262 174.600 0.271 0.000 1.109 66 S CA -0.300 57.993 58.200 0.155 0.000 1.099 66 S CB 0.229 63.479 63.200 0.083 0.000 1.004 66 S HN 1.057 nan 8.310 nan 0.000 0.475 67 F N 5.670 125.677 119.950 0.095 0.000 2.553 67 F HA 0.546 5.056 4.527 -0.029 0.000 0.335 67 F C -0.707 175.162 175.800 0.115 0.000 1.148 67 F CA -0.909 57.177 58.000 0.144 0.000 0.963 67 F CB 1.235 40.332 39.000 0.162 0.000 1.217 67 F HN 0.599 nan 8.300 nan 0.000 0.441 68 N N 7.784 126.311 118.700 -0.288 0.000 2.765 68 N HA 0.222 4.948 4.740 -0.023 0.000 0.277 68 N C -3.022 172.246 175.510 -0.404 0.000 1.750 68 N CA -0.931 51.928 53.050 -0.318 0.000 0.827 68 N CB 1.453 39.831 38.487 -0.182 0.000 1.200 68 N HN 0.329 nan 8.380 nan 0.000 0.494 69 P HA 0.146 nan 4.420 nan 0.000 0.282 69 P C 0.690 177.916 177.300 -0.123 0.000 1.249 69 P CA -0.174 62.815 63.100 -0.185 0.000 0.806 69 P CB 1.535 33.164 31.700 -0.119 0.000 0.984 70 S N 0.967 116.626 115.700 -0.068 0.000 2.524 70 S HA 0.337 4.793 4.470 -0.023 0.000 0.215 70 S C 0.948 175.576 174.600 0.046 0.000 0.986 70 S CA 0.562 58.737 58.200 -0.042 0.000 0.911 70 S CB -0.274 62.868 63.200 -0.097 0.000 0.805 70 S HN 0.611 nan 8.310 nan 0.000 0.501 71 G N 1.112 109.989 108.800 0.128 0.000 3.187 71 G HA2 0.550 4.496 3.960 -0.023 0.000 0.175 71 G HA3 0.550 4.496 3.960 -0.023 0.000 0.175 71 G C -1.164 173.874 174.900 0.230 0.000 1.112 71 G CA -0.907 44.296 45.100 0.171 0.000 0.821 71 G HN 0.315 nan 8.290 nan 0.000 0.636 72 I N 2.230 122.948 120.570 0.246 0.000 2.294 72 I HA 0.529 4.686 4.170 -0.023 0.000 0.295 72 I C 0.337 176.501 176.117 0.078 0.000 1.098 72 I CA 0.043 61.471 61.300 0.213 0.000 1.277 72 I CB 0.622 38.782 38.000 0.267 0.000 1.434 72 I HN 0.520 nan 8.210 nan 0.000 0.498 73 A N 6.581 129.427 122.820 0.043 0.000 2.587 73 A HA 0.837 5.143 4.320 -0.023 0.000 0.293 73 A C -1.627 176.045 177.584 0.147 0.000 1.087 73 A CA -0.490 51.549 52.037 0.005 0.000 0.692 73 A CB 1.310 20.545 19.000 0.391 0.000 1.291 73 A HN 0.535 nan 8.150 nan 0.000 0.407 74 Y N -0.266 120.297 120.300 0.438 0.000 2.512 74 Y HA 0.631 5.171 4.550 -0.017 0.000 0.348 74 Y C -0.439 175.408 175.900 -0.089 0.000 0.990 74 Y CA -1.036 57.239 58.100 0.291 0.000 1.033 74 Y CB 2.206 40.801 38.460 0.225 0.000 1.259 74 Y HN 0.612 nan 8.280 nan 0.000 0.461 75 L N 2.552 123.564 121.223 -0.352 0.000 2.280 75 L HA 0.746 5.072 4.340 -0.023 0.000 0.287 75 L C -0.503 176.293 176.870 -0.124 0.000 1.023 75 L CA 0.228 54.783 54.840 -0.475 0.000 0.819 75 L CB 1.255 42.754 42.059 -0.933 0.000 1.212 75 L HN 0.724 nan 8.230 nan 0.000 0.420 76 T N 5.449 119.974 114.554 -0.048 0.000 3.097 76 T HA 0.291 4.627 4.350 -0.023 0.000 0.332 76 T C -1.708 173.022 174.700 0.049 0.000 1.269 76 T CA -0.626 61.491 62.100 0.028 0.000 1.076 76 T CB 0.815 69.739 68.868 0.094 0.000 1.209 76 T HN 0.556 nan 8.240 nan 0.000 0.474 77 L N 6.121 127.375 121.223 0.051 0.000 2.385 77 L HA 0.446 4.773 4.340 -0.023 0.000 0.281 77 L C -1.190 175.785 176.870 0.175 0.000 1.106 77 L CA -0.047 54.868 54.840 0.125 0.000 0.856 77 L CB -0.291 41.828 42.059 0.099 0.000 1.186 77 L HN 0.871 nan 8.230 nan 0.000 0.453 78 Y N 4.679 124.966 120.300 -0.021 0.000 2.409 78 Y HA 0.709 5.249 4.550 -0.016 0.000 0.343 78 Y C -0.129 175.543 175.900 -0.381 0.000 0.973 78 Y CA -0.310 57.645 58.100 -0.243 0.000 1.064 78 Y CB 1.954 40.322 38.460 -0.154 0.000 1.207 78 Y HN 0.663 nan 8.280 nan 0.000 0.452 79 G N 3.155 110.998 108.800 -1.595 0.000 2.649 79 G HA2 0.460 4.406 3.960 -0.023 0.000 0.290 79 G HA3 0.460 4.406 3.960 -0.023 0.000 0.290 79 G C -2.574 171.331 174.900 -1.658 0.000 1.426 79 G CA -0.942 43.256 45.100 -1.504 0.000 0.794 79 G HN 0.666 nan 8.290 nan 0.000 0.483 80 W N -0.126 120.651 121.300 -0.870 0.000 2.864 80 W HA 0.658 5.298 4.660 -0.033 0.000 0.343 80 W C 0.266 176.587 176.519 -0.330 0.000 1.109 80 W CA -0.459 56.476 57.345 -0.683 0.000 1.192 80 W CB 2.736 31.678 29.460 -0.863 0.000 1.426 80 W HN 0.739 nan 8.180 nan 0.000 0.529 81 T N -0.711 113.805 114.554 -0.064 0.000 2.916 81 T HA 0.774 5.110 4.350 -0.023 0.000 0.292 81 T C -0.646 173.951 174.700 -0.172 0.000 1.064 81 T CA -1.158 60.842 62.100 -0.167 0.000 1.011 81 T CB 2.051 70.720 68.868 -0.331 0.000 1.152 81 T HN 0.457 nan 8.240 nan 0.000 0.510 82 R N 0.759 121.149 120.500 -0.184 0.000 2.803 82 R HA 0.548 4.875 4.340 -0.023 0.000 0.276 82 R C -0.690 175.520 176.300 -0.149 0.000 0.978 82 R CA -1.016 54.982 56.100 -0.169 0.000 0.939 82 R CB 0.935 31.140 30.300 -0.159 0.000 1.179 82 R HN 0.810 nan 8.270 nan 0.000 0.472 83 N N 1.185 119.812 118.700 -0.122 0.000 2.641 83 N HA -0.112 4.614 4.740 -0.023 0.000 0.267 83 N C -2.568 172.882 175.510 -0.100 0.000 1.087 83 N CA 0.520 53.514 53.050 -0.094 0.000 0.731 83 N CB -1.043 37.396 38.487 -0.080 0.000 0.886 83 N HN 0.448 nan 8.380 nan 0.000 0.547 84 P HA 0.214 nan 4.420 nan 0.000 0.279 84 P C 0.025 177.233 177.300 -0.153 0.000 1.252 84 P CA -0.838 62.202 63.100 -0.101 0.000 0.811 84 P CB 0.874 32.525 31.700 -0.081 0.000 1.035 85 L N 2.739 123.883 121.223 -0.133 0.000 2.456 85 L HA 0.210 4.536 4.340 -0.023 0.000 0.277 85 L C -0.802 175.941 176.870 -0.211 0.000 1.124 85 L CA 0.343 55.085 54.840 -0.163 0.000 0.880 85 L CB -0.385 41.585 42.059 -0.148 0.000 1.192 85 L HN 0.065 nan 8.230 nan 0.000 0.463 86 V N 4.056 123.800 119.914 -0.284 0.000 2.760 86 V HA 0.484 4.590 4.120 -0.023 0.000 0.309 86 V C -0.323 175.417 176.094 -0.590 0.000 1.077 86 V CA -0.648 61.341 62.300 -0.519 0.000 0.910 86 V CB 1.995 33.331 31.823 -0.811 0.000 1.008 86 V HN 0.752 nan 8.190 nan 0.000 0.424 87 S N 3.700 118.892 115.700 -0.846 0.000 2.451 87 S HA 0.787 5.243 4.470 -0.023 0.000 0.301 87 S C -1.071 172.980 174.600 -0.914 0.000 1.116 87 S CA -0.447 56.983 58.200 -1.283 0.000 1.093 87 S CB 0.678 62.935 63.200 -1.571 0.000 1.017 87 S HN 0.766 nan 8.310 nan 0.000 0.482 88 Y N 2.652 122.462 120.300 -0.817 0.000 2.499 88 Y HA 0.854 5.392 4.550 -0.019 0.000 0.347 88 Y C -1.651 174.035 175.900 -0.357 0.000 0.987 88 Y CA -1.457 56.296 58.100 -0.578 0.000 1.044 88 Y CB 0.905 39.190 38.460 -0.291 0.000 1.245 88 Y HN 0.396 nan 8.280 nan 0.000 0.461 89 L N 4.799 125.934 121.223 -0.147 0.000 2.439 89 L HA 0.465 4.791 4.340 -0.023 0.000 0.270 89 L C -0.971 176.037 176.870 0.230 0.000 0.972 89 L CA -0.444 54.374 54.840 -0.035 0.000 0.836 89 L CB 2.030 43.889 42.059 -0.333 0.000 1.255 89 L HN 0.698 nan 8.230 nan 0.000 0.404 90 I N 4.007 124.719 120.570 0.236 0.000 2.287 90 I HA 0.270 4.426 4.170 -0.023 0.000 0.290 90 I C -0.402 175.824 176.117 0.182 0.000 1.069 90 I CA -0.598 60.774 61.300 0.119 0.000 1.237 90 I CB 1.017 38.872 38.000 -0.242 0.000 1.418 90 I HN 0.206 nan 8.210 nan 0.000 0.481 91 V N 7.238 127.340 119.914 0.313 0.000 2.368 91 V HA 0.159 4.265 4.120 -0.023 0.000 0.266 91 V C 1.007 177.344 176.094 0.405 0.000 1.045 91 V CA -0.288 62.203 62.300 0.317 0.000 0.899 91 V CB 1.001 33.004 31.823 0.301 0.000 1.006 91 V HN 0.674 nan 8.190 nan 0.000 0.470 92 E N 2.007 122.381 120.200 0.289 0.000 2.166 92 E HA 0.129 4.465 4.350 -0.023 0.000 0.192 92 E C 0.749 177.492 176.600 0.237 0.000 0.967 92 E CA 0.448 57.014 56.400 0.276 0.000 0.840 92 E CB 0.831 30.633 29.700 0.170 0.000 0.795 92 E HN 0.584 nan 8.360 nan 0.000 0.470 93 S N -0.886 114.925 115.700 0.185 0.000 2.607 93 S HA 0.559 5.015 4.470 -0.023 0.000 0.273 93 S C -1.996 172.856 174.600 0.422 0.000 1.148 93 S CA -0.898 57.355 58.200 0.090 0.000 0.833 93 S CB 0.818 64.008 63.200 -0.017 0.000 1.130 93 S HN 0.219 nan 8.310 nan 0.000 0.470 94 W N 0.677 122.249 121.300 0.453 0.000 3.018 94 W HA 0.838 5.481 4.660 -0.028 0.000 0.352 94 W C 0.071 176.897 176.519 0.512 0.000 1.230 94 W CA -0.466 57.222 57.345 0.571 0.000 1.162 94 W CB 0.182 29.916 29.460 0.457 0.000 1.483 94 W HN 0.803 nan 8.180 nan 0.000 0.584 95 G N -0.072 109.101 108.800 0.622 0.000 3.387 95 G HA2 0.310 4.256 3.960 -0.023 0.000 0.195 95 G HA3 0.310 4.256 3.960 -0.023 0.000 0.195 95 G C 0.769 175.902 174.900 0.388 0.000 1.853 95 G CA 0.348 45.656 45.100 0.347 0.000 0.879 95 G HN 0.849 nan 8.290 nan 0.000 0.651 96 T N -2.889 111.861 114.554 0.327 0.000 3.085 96 T HA 0.129 4.465 4.350 -0.023 0.000 0.263 96 T C 0.134 175.064 174.700 0.382 0.000 1.127 96 T CA 0.599 62.879 62.100 0.301 0.000 1.103 96 T CB -0.202 68.803 68.868 0.228 0.000 0.921 96 T HN 0.267 nan 8.240 nan 0.000 0.510 97 Y N 1.422 121.900 120.300 0.297 0.000 2.329 97 Y HA 0.554 5.092 4.550 -0.021 0.000 0.328 97 Y C -0.325 175.696 175.900 0.201 0.000 0.992 97 Y CA -1.935 56.292 58.100 0.211 0.000 1.151 97 Y CB 1.330 39.886 38.460 0.160 0.000 1.150 97 Y HN -0.061 nan 8.280 nan 0.000 0.450 98 R N 7.525 127.629 120.500 -0.660 0.000 2.265 98 R HA 0.419 4.745 4.340 -0.023 0.000 0.314 98 R C -2.624 172.857 176.300 -1.366 0.000 1.053 98 R CA -1.756 53.687 56.100 -1.096 0.000 0.931 98 R CB 0.684 30.316 30.300 -1.113 0.000 1.024 98 R HN 0.463 nan 8.270 nan 0.000 0.457 99 P HA 0.009 nan 4.420 nan 0.000 0.266 99 P C -0.810 175.774 177.300 -1.193 0.000 1.195 99 P CA 0.137 62.572 63.100 -1.109 0.000 0.768 99 P CB 1.186 32.151 31.700 -1.225 0.000 0.838 100 T N 0.351 114.222 114.554 -1.139 0.000 2.812 100 T HA 0.777 5.113 4.350 -0.023 0.000 0.294 100 T C -0.488 173.652 174.700 -0.933 0.000 1.159 100 T CA -0.046 61.270 62.100 -1.308 0.000 1.008 100 T CB 1.380 69.789 68.868 -0.765 0.000 1.289 100 T HN 0.544 nan 8.240 nan 0.000 0.514 101 G N 0.358 108.750 108.800 -0.679 0.000 2.392 101 G HA2 0.349 4.295 3.960 -0.023 0.000 0.260 101 G HA3 0.349 4.295 3.960 -0.023 0.000 0.260 101 G C -1.054 173.899 174.900 0.089 0.000 1.226 101 G CA -0.297 44.689 45.100 -0.190 0.000 0.913 101 G HN 0.785 nan 8.290 nan 0.000 0.483 102 T N 1.423 116.088 114.554 0.185 0.000 2.751 102 T HA 0.323 4.659 4.350 -0.023 0.000 0.290 102 T C -0.466 174.428 174.700 0.323 0.000 0.919 102 T CA 0.357 62.591 62.100 0.225 0.000 1.136 102 T CB 0.100 69.076 68.868 0.180 0.000 0.875 102 T HN 0.472 nan 8.240 nan 0.000 0.532 103 Y N 3.505 123.927 120.300 0.204 0.000 2.402 103 Y HA 0.242 4.777 4.550 -0.024 0.000 0.333 103 Y C 0.857 176.776 175.900 0.033 0.000 1.076 103 Y CA -0.505 57.678 58.100 0.138 0.000 1.299 103 Y CB 0.454 38.994 38.460 0.134 0.000 1.197 103 Y HN 0.527 nan 8.280 nan 0.000 0.517 104 K N 5.129 125.220 120.400 -0.514 0.000 2.676 104 K HA 0.416 4.722 4.320 -0.023 0.000 0.205 104 K C 0.190 176.432 176.600 -0.596 0.000 1.084 104 K CA 0.270 56.285 56.287 -0.452 0.000 1.057 104 K CB 0.367 32.745 32.500 -0.204 0.000 0.791 104 K HN 1.028 nan 8.250 nan 0.000 0.484 105 G N 1.186 109.260 108.800 -1.210 0.000 2.500 105 G HA2 -0.226 3.721 3.960 -0.023 0.000 0.209 105 G HA3 -0.226 3.721 3.960 -0.023 0.000 0.209 105 G C -0.463 174.255 174.900 -0.303 0.000 1.283 105 G CA -0.491 44.185 45.100 -0.706 0.000 0.960 105 G HN 0.168 nan 8.290 nan 0.000 0.528 106 T N -3.183 111.325 114.554 -0.077 0.000 2.916 106 T HA 0.814 5.150 4.350 -0.023 0.000 0.292 106 T C -0.768 173.937 174.700 0.009 0.000 1.064 106 T CA -0.052 62.068 62.100 0.034 0.000 1.011 106 T CB 2.064 70.989 68.868 0.094 0.000 1.152 106 T HN 2.152 nan 8.240 nan 0.000 0.510 107 V N 1.154 121.095 119.914 0.045 0.000 2.638 107 V HA 0.661 4.767 4.120 -0.023 0.000 0.306 107 V C -0.792 175.326 176.094 0.039 0.000 1.052 107 V CA -0.316 61.963 62.300 -0.035 0.000 0.885 107 V CB 2.115 33.822 31.823 -0.195 0.000 0.999 107 V HN 1.199 nan 8.190 nan 0.000 0.424 108 T N 4.920 119.473 114.554 -0.001 0.000 2.749 108 T HA 0.655 4.991 4.350 -0.023 0.000 0.287 108 T C -0.370 174.322 174.700 -0.013 0.000 0.970 108 T CA -0.158 61.968 62.100 0.043 0.000 0.980 108 T CB 1.076 69.960 68.868 0.028 0.000 0.924 108 T HN 0.953 nan 8.240 nan 0.000 0.456 109 T N 2.522 117.107 114.554 0.052 0.000 3.087 109 T HA 0.310 4.646 4.350 -0.023 0.000 0.351 109 T C -1.601 173.173 174.700 0.123 0.000 1.520 109 T CA -0.594 61.498 62.100 -0.013 0.000 1.111 109 T CB 0.747 69.470 68.868 -0.243 0.000 1.353 109 T HN 0.699 nan 8.240 nan 0.000 0.481 110 D N 2.698 123.144 120.400 0.076 0.000 2.699 110 D HA -0.176 4.450 4.640 -0.023 0.000 0.239 110 D C 1.002 177.381 176.300 0.131 0.000 1.136 110 D CA 1.888 55.956 54.000 0.113 0.000 0.668 110 D CB -1.501 39.400 40.800 0.167 0.000 1.060 110 D HN 1.698 nan 8.370 nan 0.000 0.429 111 G N -1.285 107.568 108.800 0.087 0.000 2.168 111 G HA2 -0.093 3.853 3.960 -0.023 0.000 0.263 111 G HA3 -0.093 3.853 3.960 -0.023 0.000 0.263 111 G C 0.558 175.500 174.900 0.070 0.000 0.977 111 G CA 0.650 45.790 45.100 0.067 0.000 0.659 111 G HN 1.148 nan 8.290 nan 0.000 0.533 112 G N -2.334 106.529 108.800 0.105 0.000 2.687 112 G HA2 0.757 4.704 3.960 -0.023 0.000 0.291 112 G HA3 0.757 4.704 3.960 -0.023 0.000 0.291 112 G C -0.937 174.019 174.900 0.094 0.000 1.420 112 G CA 0.417 45.551 45.100 0.056 0.000 0.796 112 G HN 0.714 nan 8.290 nan 0.000 0.485 113 T N 0.241 114.802 114.554 0.011 0.000 2.829 113 T HA 0.596 4.932 4.350 -0.023 0.000 0.280 113 T C -1.471 173.235 174.700 0.010 0.000 0.999 113 T CA -0.047 62.105 62.100 0.086 0.000 0.983 113 T CB 1.161 70.067 68.868 0.063 0.000 0.968 113 T HN 0.328 nan 8.240 nan 0.000 0.446 114 Y N 1.035 121.396 120.300 0.101 0.000 2.364 114 Y HA 0.339 4.875 4.550 -0.025 0.000 0.340 114 Y C 0.380 176.338 175.900 0.096 0.000 0.975 114 Y CA -1.248 56.940 58.100 0.148 0.000 1.089 114 Y CB 1.274 39.880 38.460 0.244 0.000 1.192 114 Y HN 0.534 nan 8.280 nan 0.000 0.454 115 D N 3.781 124.290 120.400 0.182 0.000 2.350 115 D HA 0.265 4.891 4.640 -0.023 0.000 0.249 115 D C -0.343 175.860 176.300 -0.161 0.000 1.119 115 D CA 0.253 54.252 54.000 -0.001 0.000 0.886 115 D CB 1.566 42.283 40.800 -0.139 0.000 1.195 115 D HN 0.409 nan 8.370 nan 0.000 0.437 116 I N 2.542 122.968 120.570 -0.239 0.000 2.336 116 I HA 0.229 4.385 4.170 -0.023 0.000 0.292 116 I C -0.626 175.269 176.117 -0.370 0.000 0.991 116 I CA -0.608 60.609 61.300 -0.137 0.000 1.227 116 I CB 0.539 38.547 38.000 0.013 0.000 1.366 116 I HN 0.196 nan 8.210 nan 0.000 0.466 117 Y N 3.769 124.192 120.300 0.206 0.000 2.512 117 Y HA 0.509 5.046 4.550 -0.022 0.000 0.348 117 Y C -0.227 175.793 175.900 0.200 0.000 0.990 117 Y CA -0.932 57.257 58.100 0.148 0.000 1.033 117 Y CB 1.760 40.224 38.460 0.008 0.000 1.259 117 Y HN 0.445 nan 8.280 nan 0.000 0.461 118 E N 1.456 121.841 120.200 0.308 0.000 2.199 118 E HA 0.596 4.932 4.350 -0.023 0.000 0.269 118 E C -1.130 175.645 176.600 0.291 0.000 0.899 118 E CA -0.600 55.961 56.400 0.268 0.000 0.772 118 E CB 1.496 31.264 29.700 0.112 0.000 1.155 118 E HN 0.767 nan 8.360 nan 0.000 0.408 119 T N -0.024 114.710 114.554 0.299 0.000 2.864 119 T HA 0.585 4.921 4.350 -0.023 0.000 0.289 119 T C -1.057 173.650 174.700 0.012 0.000 1.082 119 T CA -0.813 61.432 62.100 0.242 0.000 1.009 119 T CB 0.782 69.844 68.868 0.323 0.000 1.234 119 T HN 0.429 nan 8.240 nan 0.000 0.526 120 W N 0.047 121.298 121.300 -0.082 0.000 2.761 120 W HA 0.761 5.406 4.660 -0.025 0.000 0.340 120 W C -0.072 176.114 176.519 -0.555 0.000 1.072 120 W CA -0.715 56.407 57.345 -0.371 0.000 1.215 120 W CB 2.124 31.284 29.460 -0.501 0.000 1.420 120 W HN 0.696 nan 8.180 nan 0.000 0.519 121 R N 1.927 122.065 120.500 -0.604 0.000 2.494 121 R HA 0.489 4.815 4.340 -0.023 0.000 0.305 121 R C -1.805 174.062 176.300 -0.721 0.000 0.959 121 R CA -0.806 54.884 56.100 -0.683 0.000 0.864 121 R CB 0.666 30.329 30.300 -1.062 0.000 1.159 121 R HN 0.449 nan 8.270 nan 0.000 0.446 122 Y N 3.326 123.528 120.300 -0.164 0.000 2.335 122 Y HA 0.299 4.833 4.550 -0.026 0.000 0.338 122 Y C 0.200 176.072 175.900 -0.047 0.000 0.977 122 Y CA -0.987 57.069 58.100 -0.073 0.000 1.114 122 Y CB 1.551 39.989 38.460 -0.036 0.000 1.182 122 Y HN 0.664 nan 8.280 nan 0.000 0.463 123 N N 1.100 119.875 118.700 0.125 0.000 2.699 123 N HA -0.206 4.520 4.740 -0.023 0.000 0.256 123 N C -0.709 174.866 175.510 0.108 0.000 0.993 123 N CA 0.966 54.086 53.050 0.116 0.000 0.759 123 N CB -0.599 37.952 38.487 0.107 0.000 0.906 123 N HN 0.710 nan 8.380 nan 0.000 0.541 124 A N -0.057 122.839 122.820 0.126 0.000 2.350 124 A HA 0.808 5.114 4.320 -0.023 0.000 0.318 124 A C -2.408 175.304 177.584 0.213 0.000 1.132 124 A CA -1.567 50.555 52.037 0.142 0.000 0.811 124 A CB 1.253 20.294 19.000 0.069 0.000 1.313 124 A HN -0.059 nan 8.150 nan 0.000 0.454 125 P HA 0.252 nan 4.420 nan 0.000 0.268 125 P C -0.223 177.027 177.300 -0.083 0.000 1.205 125 P CA 0.371 63.473 63.100 0.003 0.000 0.771 125 P CB 0.929 32.586 31.700 -0.072 0.000 0.858 126 S N 1.489 117.016 115.700 -0.289 0.000 2.688 126 S HA 0.371 4.827 4.470 -0.023 0.000 0.275 126 S C 0.863 174.953 174.600 -0.851 0.000 1.175 126 S CA -0.787 56.974 58.200 -0.732 0.000 0.818 126 S CB 0.271 62.980 63.200 -0.818 0.000 1.157 126 S HN 0.361 nan 8.310 nan 0.000 0.482 127 I N -1.884 117.858 120.570 -1.380 0.000 3.176 127 I HA 0.254 4.410 4.170 -0.023 0.000 0.275 127 I C 1.064 176.838 176.117 -0.571 0.000 1.298 127 I CA 0.971 61.701 61.300 -0.951 0.000 1.445 127 I CB -0.444 36.840 38.000 -1.194 0.000 1.075 127 I HN 0.651 nan 8.210 nan 0.000 0.482 128 E N 1.463 121.350 120.200 -0.522 0.000 2.548 128 E HA 0.371 4.707 4.350 -0.023 0.000 0.206 128 E C 0.878 177.360 176.600 -0.196 0.000 1.005 128 E CA 0.209 56.427 56.400 -0.304 0.000 0.951 128 E CB 0.700 30.238 29.700 -0.269 0.000 1.035 128 E HN 0.664 nan 8.360 nan 0.000 0.470 129 G N 1.061 109.742 108.800 -0.199 0.000 2.587 129 G HA2 -0.236 3.710 3.960 -0.023 0.000 0.212 129 G HA3 -0.236 3.710 3.960 -0.023 0.000 0.212 129 G C -0.094 174.776 174.900 -0.049 0.000 1.327 129 G CA -0.600 44.444 45.100 -0.092 0.000 0.898 129 G HN 0.073 nan 8.290 nan 0.000 0.551 130 T N 2.994 117.557 114.554 0.015 0.000 2.761 130 T HA 0.533 4.869 4.350 -0.023 0.000 0.287 130 T C 0.482 175.236 174.700 0.090 0.000 0.931 130 T CA 0.385 62.525 62.100 0.067 0.000 1.164 130 T CB 0.119 69.031 68.868 0.072 0.000 0.876 130 T HN 0.626 nan 8.240 nan 0.000 0.534 131 R N 1.980 122.586 120.500 0.175 0.000 2.774 131 R HA 0.485 4.811 4.340 -0.023 0.000 0.272 131 R C -0.703 175.789 176.300 0.320 0.000 1.000 131 R CA -0.795 55.447 56.100 0.237 0.000 0.906 131 R CB 1.663 32.092 30.300 0.214 0.000 1.227 131 R HN 0.405 nan 8.270 nan 0.000 0.468 132 T N 2.766 117.465 114.554 0.241 0.000 2.795 132 T HA 0.706 5.042 4.350 -0.023 0.000 0.282 132 T C -0.588 174.259 174.700 0.245 0.000 0.980 132 T CA -0.293 61.872 62.100 0.109 0.000 1.012 132 T CB 0.215 69.167 68.868 0.140 0.000 0.936 132 T HN 0.432 nan 8.240 nan 0.000 0.457 133 F N -0.275 119.693 119.950 0.030 0.000 2.741 133 F HA 0.583 5.092 4.527 -0.029 0.000 0.311 133 F C -0.861 174.547 175.800 -0.653 0.000 1.149 133 F CA -1.587 56.279 58.000 -0.222 0.000 0.930 133 F CB 1.108 40.011 39.000 -0.162 0.000 1.312 133 F HN 0.272 nan 8.300 nan 0.000 0.450 134 Q N 1.528 120.843 119.800 -0.808 0.000 2.299 134 Q HA 0.652 4.978 4.340 -0.023 0.000 0.246 134 Q C -1.022 174.588 176.000 -0.651 0.000 0.935 134 Q CA -0.462 54.689 55.803 -1.087 0.000 0.887 134 Q CB 1.965 30.097 28.738 -1.011 0.000 1.223 134 Q HN 0.580 nan 8.270 nan 0.000 0.439 135 I N 2.372 122.617 120.570 -0.542 0.000 2.389 135 I HA 0.341 4.497 4.170 -0.023 0.000 0.288 135 I C -0.766 175.144 176.117 -0.345 0.000 0.999 135 I CA -0.440 60.546 61.300 -0.525 0.000 1.129 135 I CB 0.962 38.711 38.000 -0.420 0.000 1.288 135 I HN 0.440 nan 8.210 nan 0.000 0.444 136 F N 4.268 123.794 119.950 -0.707 0.000 2.410 136 F HA 0.381 4.895 4.527 -0.022 0.000 0.349 136 F C -0.633 174.679 175.800 -0.814 0.000 1.117 136 F CA -0.825 56.682 58.000 -0.822 0.000 1.104 136 F CB 1.276 39.493 39.000 -1.304 0.000 1.122 136 F HN 0.362 nan 8.300 nan 0.000 0.483 137 W N 1.424 122.617 121.300 -0.178 0.000 2.632 137 W HA 0.511 5.154 4.660 -0.029 0.000 0.328 137 W C -0.674 176.031 176.519 0.310 0.000 1.044 137 W CA -0.708 56.688 57.345 0.085 0.000 1.225 137 W CB 1.901 31.480 29.460 0.198 0.000 1.396 137 W HN 0.150 nan 8.180 nan 0.000 0.499 138 S N 1.778 117.902 115.700 0.707 0.000 2.596 138 S HA 0.614 5.070 4.470 -0.023 0.000 0.318 138 S C -1.042 173.927 174.600 0.615 0.000 1.097 138 S CA -0.676 57.916 58.200 0.654 0.000 1.080 138 S CB 1.008 64.557 63.200 0.581 0.000 0.991 138 S HN 0.208 nan 8.310 nan 0.000 0.471 139 V N 4.392 124.627 119.914 0.535 0.000 2.378 139 V HA 0.439 4.545 4.120 -0.023 0.000 0.288 139 V C 0.466 176.721 176.094 0.269 0.000 1.016 139 V CA -0.907 61.622 62.300 0.381 0.000 0.840 139 V CB 1.254 33.191 31.823 0.190 0.000 0.994 139 V HN 0.756 nan 8.190 nan 0.000 0.431 140 R N 2.604 123.202 120.500 0.163 0.000 2.623 140 R HA 0.077 4.403 4.340 -0.023 0.000 0.271 140 R C 1.161 177.493 176.300 0.053 0.000 1.043 140 R CA 0.228 56.137 56.100 -0.318 0.000 1.083 140 R CB 0.527 30.627 30.300 -0.334 0.000 0.974 140 R HN 0.739 nan 8.270 nan 0.000 0.436 141 Q N 1.171 120.954 119.800 -0.028 0.000 2.297 141 Q HA -0.096 4.230 4.340 -0.023 0.000 0.204 141 Q C 0.182 176.300 176.000 0.197 0.000 0.962 141 Q CA 1.353 57.212 55.803 0.093 0.000 0.879 141 Q CB 0.421 29.183 28.738 0.040 0.000 0.947 141 Q HN 0.684 nan 8.270 nan 0.000 0.462 142 Q N 1.050 120.938 119.800 0.147 0.000 2.356 142 Q HA 0.374 4.700 4.340 -0.023 0.000 0.270 142 Q C -1.152 174.885 176.000 0.062 0.000 1.058 142 Q CA -0.808 55.068 55.803 0.121 0.000 0.802 142 Q CB 0.984 29.750 28.738 0.048 0.000 1.303 142 Q HN 0.091 nan 8.270 nan 0.000 0.444 143 K N 1.220 121.549 120.400 -0.118 0.000 2.355 143 K HA 0.488 4.794 4.320 -0.023 0.000 0.270 143 K C 0.208 176.777 176.600 -0.053 0.000 1.003 143 K CA 0.107 56.248 56.287 -0.244 0.000 0.957 143 K CB 0.535 32.740 32.500 -0.493 0.000 0.939 143 K HN 0.853 nan 8.250 nan 0.000 0.482 144 R N -0.784 119.733 120.500 0.028 0.000 2.739 144 R HA 0.312 4.638 4.340 -0.023 0.000 0.271 144 R C -0.440 175.960 176.300 0.167 0.000 1.010 144 R CA -0.849 55.302 56.100 0.084 0.000 0.897 144 R CB 1.204 31.563 30.300 0.098 0.000 1.236 144 R HN 0.608 nan 8.270 nan 0.000 0.466 145 T N -2.326 112.325 114.554 0.162 0.000 3.145 145 T HA 0.249 4.585 4.350 -0.023 0.000 0.281 145 T C -0.102 174.708 174.700 0.183 0.000 1.003 145 T CA 0.174 62.425 62.100 0.251 0.000 0.901 145 T CB -0.152 68.833 68.868 0.196 0.000 1.112 145 T HN 0.714 nan 8.240 nan 0.000 0.535 146 S N -0.983 114.661 115.700 -0.093 0.000 2.547 146 S HA 0.871 5.328 4.470 -0.023 0.000 0.270 146 S C -0.217 174.022 174.600 -0.603 0.000 1.150 146 S CA -0.224 57.630 58.200 -0.577 0.000 0.850 146 S CB 1.679 64.723 63.200 -0.260 0.000 1.118 146 S HN 1.351 nan 8.310 nan 0.000 0.461 147 G N 0.610 108.926 108.800 -0.807 0.000 2.320 147 G HA2 0.371 4.317 3.960 -0.023 0.000 0.274 147 G HA3 0.371 4.317 3.960 -0.023 0.000 0.274 147 G C -1.186 173.610 174.900 -0.174 0.000 1.324 147 G CA -0.219 44.690 45.100 -0.318 0.000 0.957 147 G HN 1.097 nan 8.290 nan 0.000 0.481 148 T N 0.672 115.241 114.554 0.025 0.000 2.823 148 T HA 0.668 5.004 4.350 -0.023 0.000 0.279 148 T C -0.068 174.739 174.700 0.178 0.000 0.998 148 T CA -0.109 62.054 62.100 0.106 0.000 0.994 148 T CB 1.182 70.085 68.868 0.059 0.000 0.960 148 T HN 0.513 nan 8.240 nan 0.000 0.448 149 I N 2.796 123.482 120.570 0.194 0.000 2.382 149 I HA 0.237 4.393 4.170 -0.023 0.000 0.286 149 I C 0.235 176.373 176.117 0.034 0.000 1.002 149 I CA -0.645 60.743 61.300 0.147 0.000 1.135 149 I CB 1.627 39.716 38.000 0.148 0.000 1.288 149 I HN 0.541 nan 8.210 nan 0.000 0.448 150 T N 7.020 121.569 114.554 -0.008 0.000 3.162 150 T HA 0.306 4.642 4.350 -0.023 0.000 0.316 150 T C 1.628 176.219 174.700 -0.182 0.000 1.182 150 T CA -0.201 61.837 62.100 -0.102 0.000 1.015 150 T CB -0.066 68.735 68.868 -0.112 0.000 1.089 150 T HN 0.401 nan 8.240 nan 0.000 0.646 151 I N 1.453 121.858 120.570 -0.276 0.000 2.264 151 I HA -0.151 4.005 4.170 -0.023 0.000 0.248 151 I C 2.794 178.395 176.117 -0.860 0.000 1.111 151 I CA 1.228 62.189 61.300 -0.565 0.000 1.382 151 I CB -0.493 37.112 38.000 -0.659 0.000 1.060 151 I HN 0.657 nan 8.210 nan 0.000 0.418 152 G N 1.100 109.549 108.800 -0.586 0.000 2.469 152 G HA2 -0.292 3.654 3.960 -0.023 0.000 0.220 152 G HA3 -0.292 3.654 3.960 -0.023 0.000 0.220 152 G C 1.441 176.136 174.900 -0.342 0.000 1.136 152 G CA 1.018 45.877 45.100 -0.402 0.000 0.759 152 G HN 0.331 nan 8.290 nan 0.000 0.562 153 N N 0.165 118.642 118.700 -0.372 0.000 2.244 153 N HA -0.050 4.676 4.740 -0.023 0.000 0.183 153 N C 1.866 177.030 175.510 -0.577 0.000 1.016 153 N CA 0.819 53.624 53.050 -0.408 0.000 0.866 153 N CB -0.441 37.799 38.487 -0.412 0.000 0.980 153 N HN 0.461 nan 8.380 nan 0.000 0.430 154 H N -0.248 118.423 119.070 -0.665 0.000 2.333 154 H HA 0.022 4.565 4.556 -0.021 0.000 0.302 154 H C 2.013 176.631 175.328 -1.182 0.000 1.075 154 H CA 0.750 56.172 56.048 -1.043 0.000 1.348 154 H CB -0.459 28.584 29.762 -1.198 0.000 1.393 154 H HN 0.284 nan 8.280 nan 0.000 0.509 155 F N 1.388 120.876 119.950 -0.770 0.000 2.126 155 F HA -0.228 4.284 4.527 -0.025 0.000 0.299 155 F C 2.295 177.948 175.800 -0.246 0.000 1.096 155 F CA 0.457 58.208 58.000 -0.414 0.000 1.255 155 F CB 0.053 38.922 39.000 -0.217 0.000 0.997 155 F HN 0.117 nan 8.300 nan 0.000 0.479 156 D N 0.447 120.806 120.400 -0.069 0.000 2.117 156 D HA -0.118 4.508 4.640 -0.023 0.000 0.198 156 D C 2.242 178.482 176.300 -0.100 0.000 0.982 156 D CA 1.267 55.222 54.000 -0.074 0.000 0.828 156 D CB -0.551 40.188 40.800 -0.101 0.000 0.967 156 D HN 0.205 nan 8.370 nan 0.000 0.464 157 A N 0.859 123.561 122.820 -0.198 0.000 1.902 157 A HA -0.166 4.140 4.320 -0.023 0.000 0.217 157 A C 2.020 179.592 177.584 -0.019 0.000 1.181 157 A CA 1.000 52.945 52.037 -0.154 0.000 0.623 157 A CB -0.972 17.886 19.000 -0.237 0.000 0.818 157 A HN 0.224 nan 8.150 nan 0.000 0.443 158 W N -0.302 120.940 121.300 -0.096 0.000 2.355 158 W HA -0.078 4.568 4.660 -0.023 0.000 0.309 158 W C 2.848 179.237 176.519 -0.217 0.000 1.206 158 W CA 0.756 57.982 57.345 -0.198 0.000 1.284 158 W CB -1.440 27.889 29.460 -0.219 0.000 1.145 158 W HN 0.442 nan 8.180 nan 0.000 0.502 159 A N 0.769 123.641 122.820 0.086 0.000 1.883 159 A HA -0.229 4.077 4.320 -0.023 0.000 0.217 159 A C 2.146 179.718 177.584 -0.019 0.000 1.186 159 A CA 2.087 54.131 52.037 0.012 0.000 0.624 159 A CB -0.912 18.095 19.000 0.013 0.000 0.822 159 A HN 0.298 nan 8.150 nan 0.000 0.444 160 R N -0.738 119.748 120.500 -0.023 0.000 2.152 160 R HA -0.037 4.289 4.340 -0.023 0.000 0.232 160 R C 2.004 178.277 176.300 -0.045 0.000 1.117 160 R CA 1.017 57.096 56.100 -0.036 0.000 0.981 160 R CB -0.348 29.925 30.300 -0.044 0.000 0.870 160 R HN 0.498 nan 8.270 nan 0.000 0.451 161 A N 0.054 122.845 122.820 -0.050 0.000 2.251 161 A HA 0.235 4.541 4.320 -0.023 0.000 0.209 161 A C 1.278 178.806 177.584 -0.093 0.000 1.187 161 A CA 0.661 52.652 52.037 -0.076 0.000 0.823 161 A CB 0.015 18.966 19.000 -0.083 0.000 0.846 161 A HN 0.426 nan 8.150 nan 0.000 0.486 162 G N -1.320 107.429 108.800 -0.084 0.000 2.136 162 G HA2 -0.243 3.703 3.960 -0.023 0.000 0.242 162 G HA3 -0.243 3.703 3.960 -0.023 0.000 0.242 162 G C 0.047 174.864 174.900 -0.137 0.000 0.989 162 G CA 0.377 45.430 45.100 -0.078 0.000 0.682 162 G HN 0.413 nan 8.290 nan 0.000 0.522 163 M N 1.647 121.085 119.600 -0.270 0.000 2.080 163 M HA 0.332 4.798 4.480 -0.023 0.000 0.350 163 M C -0.345 175.750 176.300 -0.342 0.000 1.143 163 M CA -0.445 54.461 55.300 -0.658 0.000 1.064 163 M CB 0.735 32.511 32.600 -1.372 0.000 1.429 163 M HN 0.051 nan 8.290 nan 0.000 0.418 164 N N 4.349 123.073 118.700 0.040 0.000 2.419 164 N HA 0.486 5.212 4.740 -0.023 0.000 0.277 164 N C -0.925 174.723 175.510 0.230 0.000 1.006 164 N CA -0.293 52.833 53.050 0.126 0.000 0.923 164 N CB 1.764 40.282 38.487 0.052 0.000 1.140 164 N HN 0.535 nan 8.380 nan 0.000 0.488 165 L N 0.780 122.059 121.223 0.094 0.000 2.399 165 L HA 0.497 4.823 4.340 -0.023 0.000 0.266 165 L C 1.560 178.298 176.870 -0.220 0.000 1.114 165 L CA -0.502 54.267 54.840 -0.118 0.000 0.804 165 L CB 0.931 42.797 42.059 -0.321 0.000 1.146 165 L HN 0.487 nan 8.230 nan 0.000 0.451 166 G N 0.202 108.824 108.800 -0.298 0.000 2.641 166 G HA2 0.295 4.241 3.960 -0.023 0.000 0.239 166 G HA3 0.295 4.241 3.960 -0.023 0.000 0.239 166 G C -0.645 174.042 174.900 -0.355 0.000 1.402 166 G CA -0.503 44.440 45.100 -0.261 0.000 1.046 166 G HN 0.527 nan 8.290 nan 0.000 0.565 167 S N 0.619 116.174 115.700 -0.242 0.000 2.510 167 S HA 0.182 4.638 4.470 -0.023 0.000 0.279 167 S C -0.159 174.319 174.600 -0.203 0.000 1.284 167 S CA -0.331 57.754 58.200 -0.193 0.000 1.059 167 S CB 0.097 63.233 63.200 -0.107 0.000 0.901 167 S HN 0.379 nan 8.310 nan 0.000 0.491 168 H N 2.743 121.773 119.070 -0.067 0.000 2.929 168 H HA 0.096 4.637 4.556 -0.024 0.000 0.317 168 H C 0.488 175.791 175.328 -0.043 0.000 1.031 168 H CA 0.316 56.342 56.048 -0.036 0.000 1.466 168 H CB 0.607 30.374 29.762 0.008 0.000 1.482 168 H HN 0.698 nan 8.280 nan 0.000 0.561 169 D N 1.335 121.767 120.400 0.052 0.000 2.390 169 D HA 0.066 4.692 4.640 -0.023 0.000 0.279 169 D C -0.052 176.255 176.300 0.012 0.000 1.193 169 D CA -0.421 53.555 54.000 -0.039 0.000 1.112 169 D CB 0.413 41.099 40.800 -0.190 0.000 1.182 169 D HN 0.463 nan 8.370 nan 0.000 0.569 170 Y N 0.054 120.320 120.300 -0.057 0.000 2.330 170 Y HA 0.374 4.908 4.550 -0.027 0.000 0.341 170 Y C -0.487 175.442 175.900 0.048 0.000 1.278 170 Y CA -0.749 57.291 58.100 -0.101 0.000 1.453 170 Y CB 0.158 38.420 38.460 -0.329 0.000 1.342 170 Y HN 0.232 nan 8.280 nan 0.000 0.590 171 Q N 3.437 123.527 119.800 0.482 0.000 2.334 171 Q HA 0.568 4.894 4.340 -0.023 0.000 0.249 171 Q C -1.904 174.422 176.000 0.542 0.000 0.909 171 Q CA -0.584 55.476 55.803 0.429 0.000 0.823 171 Q CB 1.319 30.309 28.738 0.420 0.000 1.353 171 Q HN 0.904 nan 8.270 nan 0.000 0.433 172 I N 0.060 120.893 120.570 0.439 0.000 2.730 172 I HA 0.579 4.735 4.170 -0.023 0.000 0.298 172 I C -0.975 175.329 176.117 0.311 0.000 1.089 172 I CA -1.419 60.102 61.300 0.368 0.000 1.041 172 I CB 2.087 40.263 38.000 0.295 0.000 1.235 172 I HN 0.603 nan 8.210 nan 0.000 0.423 173 M N 4.751 124.510 119.600 0.265 0.000 2.264 173 M HA 0.597 5.063 4.480 -0.023 0.000 0.340 173 M C -0.312 176.145 176.300 0.262 0.000 1.420 173 M CA 0.008 55.438 55.300 0.217 0.000 1.254 173 M CB 0.040 32.755 32.600 0.191 0.000 1.575 173 M HN 0.800 nan 8.290 nan 0.000 0.452 174 A N 3.431 126.374 122.820 0.204 0.000 2.320 174 A HA 0.826 5.132 4.320 -0.023 0.000 0.334 174 A C -0.398 177.297 177.584 0.184 0.000 1.147 174 A CA -0.647 51.500 52.037 0.183 0.000 0.820 174 A CB 0.821 19.876 19.000 0.092 0.000 1.218 174 A HN 0.668 nan 8.150 nan 0.000 0.482 175 T N 1.977 116.686 114.554 0.258 0.000 2.758 175 T HA 0.516 4.853 4.350 -0.023 0.000 0.285 175 T C -0.302 174.391 174.700 -0.011 0.000 0.981 175 T CA -0.351 61.899 62.100 0.251 0.000 0.965 175 T CB 0.599 69.774 68.868 0.512 0.000 0.927 175 T HN 0.648 nan 8.240 nan 0.000 0.448 176 K N 1.933 122.191 120.400 -0.236 0.000 2.426 176 K HA 0.765 5.072 4.320 -0.023 0.000 0.251 176 K C -0.690 175.368 176.600 -0.902 0.000 0.941 176 K CA -0.658 55.233 56.287 -0.661 0.000 0.808 176 K CB 1.928 34.228 32.500 -0.333 0.000 1.265 176 K HN 0.815 nan 8.250 nan 0.000 0.432 177 G N 1.765 109.718 108.800 -1.411 0.000 2.559 177 G HA2 0.427 4.373 3.960 -0.023 0.000 0.291 177 G HA3 0.427 4.373 3.960 -0.023 0.000 0.291 177 G C -2.668 172.064 174.900 -0.281 0.000 1.424 177 G CA -0.864 43.771 45.100 -0.775 0.000 0.786 177 G HN 0.618 nan 8.290 nan 0.000 0.485 178 W N 1.614 122.799 121.300 -0.193 0.000 2.587 178 W HA 0.602 5.258 4.660 -0.008 0.000 0.324 178 W C 0.233 176.741 176.519 -0.020 0.000 1.008 178 W CA -0.195 57.061 57.345 -0.148 0.000 1.265 178 W CB 0.579 29.911 29.460 -0.212 0.000 1.328 178 W HN 1.117 nan 8.180 nan 0.000 0.432 179 Q N 2.822 122.302 119.800 -0.534 0.000 0.567 179 Q HA -0.295 4.031 4.340 -0.023 0.000 0.319 179 Q C 0.719 176.671 176.000 -0.079 0.000 1.079 179 Q CA 1.436 56.922 55.803 -0.529 0.000 0.350 179 Q CB -1.422 26.608 28.738 -1.180 0.000 5.449 179 Q HN 0.845 nan 8.270 nan 0.000 0.341 180 S N -1.736 113.909 115.700 -0.091 0.000 3.245 180 S HA -0.209 4.247 4.470 -0.023 0.000 0.631 180 S C -0.461 174.232 174.600 0.155 0.000 2.821 180 S CA 0.747 58.971 58.200 0.040 0.000 3.266 180 S CB -0.847 62.405 63.200 0.086 0.000 0.314 180 S HN 0.810 nan 8.310 nan 0.000 1.621 181 S N -0.332 115.377 115.700 0.015 0.000 2.651 181 S HA 0.904 5.360 4.470 -0.023 0.000 0.279 181 S C 0.188 174.175 174.600 -1.022 0.000 1.148 181 S CA -0.150 57.780 58.200 -0.450 0.000 0.837 181 S CB 2.127 65.139 63.200 -0.313 0.000 1.138 181 S HN 1.813 nan 8.310 nan 0.000 0.478 182 G N 0.649 108.406 108.800 -1.739 0.000 2.345 182 G HA2 0.508 4.454 3.960 -0.023 0.000 0.285 182 G HA3 0.508 4.454 3.960 -0.023 0.000 0.285 182 G C -1.415 172.514 174.900 -1.618 0.000 1.297 182 G CA 0.051 44.155 45.100 -1.660 0.000 0.875 182 G HN 1.514 nan 8.290 nan 0.000 0.506 183 S N -1.646 113.474 115.700 -0.967 0.000 2.588 183 S HA 0.932 5.388 4.470 -0.023 0.000 0.269 183 S C -0.570 174.126 174.600 0.161 0.000 1.157 183 S CA 0.431 58.483 58.200 -0.246 0.000 0.824 183 S CB 1.520 64.624 63.200 -0.160 0.000 1.126 183 S HN 2.501 nan 8.310 nan 0.000 0.464 184 S N 0.068 115.971 115.700 0.338 0.000 2.570 184 S HA 0.838 5.294 4.470 -0.023 0.000 0.270 184 S C -1.288 173.423 174.600 0.185 0.000 1.149 184 S CA -0.699 57.707 58.200 0.343 0.000 0.837 184 S CB 1.667 65.198 63.200 0.553 0.000 1.124 184 S HN 0.939 nan 8.310 nan 0.000 0.465 185 T N 1.617 116.230 114.554 0.098 0.000 2.879 185 T HA 0.664 5.000 4.350 -0.023 0.000 0.290 185 T C -1.282 173.354 174.700 -0.106 0.000 0.993 185 T CA -0.500 61.590 62.100 -0.018 0.000 0.975 185 T CB 1.398 70.275 68.868 0.015 0.000 0.981 185 T HN 0.738 nan 8.240 nan 0.000 0.439 186 V N 2.335 122.028 119.914 -0.369 0.000 2.638 186 V HA 0.743 4.849 4.120 -0.023 0.000 0.306 186 V C -0.353 175.593 176.094 -0.247 0.000 1.052 186 V CA -0.760 61.346 62.300 -0.325 0.000 0.885 186 V CB 2.133 33.660 31.823 -0.493 0.000 0.999 186 V HN 0.849 nan 8.190 nan 0.000 0.424 187 S N 4.436 120.111 115.700 -0.041 0.000 2.519 187 S HA 0.810 5.266 4.470 -0.023 0.000 0.309 187 S C -1.115 173.529 174.600 0.074 0.000 1.100 187 S CA -0.394 57.796 58.200 -0.016 0.000 1.059 187 S CB 1.049 64.240 63.200 -0.016 0.000 1.008 187 S HN 0.651 nan 8.310 nan 0.000 0.478 188 I N 4.518 125.103 120.570 0.024 0.000 2.608 188 I HA 0.765 4.921 4.170 -0.023 0.000 0.295 188 I C -0.673 175.505 176.117 0.102 0.000 1.049 188 I CA 0.147 61.523 61.300 0.127 0.000 1.063 188 I CB 2.204 40.307 38.000 0.171 0.000 1.248 188 I HN 0.716 nan 8.210 nan 0.000 0.424 189 S N 4.288 120.162 115.700 0.291 0.000 2.588 189 S HA 0.560 5.016 4.470 -0.023 0.000 0.275 189 S C -0.881 174.032 174.600 0.522 0.000 1.130 189 S CA -0.862 57.596 58.200 0.432 0.000 0.855 189 S CB 1.406 64.788 63.200 0.303 0.000 1.116 189 S HN 0.737 nan 8.310 nan 0.000 0.472 190 E N 0.311 120.880 120.200 0.616 0.000 2.338 190 E HA 0.532 4.868 4.350 -0.023 0.000 0.272 190 E C 0.341 177.066 176.600 0.209 0.000 1.029 190 E CA 0.506 57.119 56.400 0.356 0.000 0.872 190 E CB 0.340 30.193 29.700 0.254 0.000 1.015 190 E HN 1.213 nan 8.360 nan 0.000 0.417 191 G N 1.628 110.502 108.800 0.122 0.000 2.351 191 G HA2 0.405 4.351 3.960 -0.023 0.000 0.353 191 G HA3 0.405 4.351 3.960 -0.023 0.000 0.353 191 G C -0.193 174.748 174.900 0.068 0.000 1.358 191 G CA -0.253 44.898 45.100 0.086 0.000 0.995 191 G HN 1.105 nan 8.290 nan 0.000 0.611 192 G N -0.546 108.281 108.800 0.046 0.000 2.712 192 G HA2 0.251 4.197 3.960 -0.023 0.000 0.686 192 G HA3 0.251 4.197 3.960 -0.023 0.000 0.686 192 G C -0.512 174.397 174.900 0.014 0.000 1.181 192 G CA 0.002 45.121 45.100 0.032 0.000 0.762 192 G HN 1.421 nan 8.290 nan 0.000 0.641 193 N N 2.559 121.264 118.700 0.007 0.000 2.497 193 N HA 0.409 5.135 4.740 -0.023 0.000 0.268 193 N C -1.080 174.422 175.510 -0.014 0.000 1.171 193 N CA -0.559 52.488 53.050 -0.005 0.000 0.948 193 N CB 0.771 39.256 38.487 -0.004 0.000 1.069 193 N HN 0.577 nan 8.380 nan 0.000 0.460 194 P HA 0.000 nan 4.420 nan 0.000 0.216 194 P CA 0.000 63.071 63.100 -0.048 0.000 0.800 194 P CB 0.000 31.663 31.700 -0.061 0.000 0.726