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 2b9r_1_B DATA FIRST_RESID 7 DATA SEQUENCE VKDIYAYLRQ LEAAQAVRPK YLLGREVTGN MRAILIDWLV QVQMKFRLLQ DATA SEQUENCE ETMYMTVSII DRFMQNNSVP KKMLQLVGVT AMFIASKYEE MYPPEIGDFA DATA SEQUENCE FVTDNTYTKH QIRQMEMKIL RALNFGLGRP LPLHFLRRAS KIGEVDVEQH DATA SEQUENCE TLAKYLMELT MLDYDMVHFP PSQIAAGAFS LALKILDNGE WTPTLQHYLS DATA SEQUENCE YTEESLLPVM QHLAKNVVMV NQGLTKHMTV KNKYATSKHA KISTLPQLNS DATA SEQUENCE ALVQD 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.108 176.094 0.023 0.000 1.182 7 V CA 0.000 62.312 62.300 0.020 0.000 1.235 7 V CB 0.000 31.830 31.823 0.011 0.000 1.184 8 K N 1.387 121.796 120.400 0.016 0.000 3.048 8 K HA -0.171 4.150 4.320 0.001 0.000 0.274 8 K C 0.549 177.165 176.600 0.027 0.000 1.098 8 K CA 3.694 59.990 56.287 0.015 0.000 0.807 8 K CB -2.882 29.623 32.500 0.008 0.000 1.217 8 K HN 2.587 nan 8.250 nan 0.000 0.477 9 D N -4.924 115.504 120.400 0.046 0.000 1.729 9 D HA 0.487 5.127 4.640 0.001 0.000 0.797 9 D C 2.468 178.818 176.300 0.084 0.000 0.500 9 D CA 1.422 55.454 54.000 0.053 0.000 1.326 9 D CB -1.563 39.257 40.800 0.033 0.000 1.139 9 D HN 1.783 nan 8.370 nan 0.000 0.378 10 I N 0.558 121.183 120.570 0.092 0.000 2.720 10 I HA -0.158 4.013 4.170 0.001 0.000 0.208 10 I C 2.541 178.767 176.117 0.182 0.000 0.908 10 I CA 3.382 64.754 61.300 0.120 0.000 1.222 10 I CB -1.782 36.290 38.000 0.120 0.000 0.933 10 I HN 1.064 nan 8.210 nan 0.000 0.360 11 Y N 1.034 121.387 120.300 0.087 0.000 2.503 11 Y HA 0.474 5.024 4.550 0.001 0.000 0.278 11 Y C 2.431 178.432 175.900 0.168 0.000 1.111 11 Y CA 0.907 59.104 58.100 0.162 0.000 1.270 11 Y CB -0.679 37.903 38.460 0.205 0.000 1.063 11 Y HN 0.562 nan 8.280 nan 0.000 0.548 12 A N 0.397 123.367 122.820 0.249 0.000 1.872 12 A HA -0.099 4.221 4.320 0.001 0.000 0.214 12 A C 2.449 180.032 177.584 -0.002 0.000 1.187 12 A CA 2.030 54.123 52.037 0.094 0.000 0.614 12 A CB -1.997 17.078 19.000 0.125 0.000 0.826 12 A HN 0.746 nan 8.150 nan 0.000 0.442 13 Y N -0.822 119.492 120.300 0.023 0.000 2.242 13 Y HA 0.077 4.627 4.550 0.001 0.000 0.291 13 Y C 2.380 178.273 175.900 -0.010 0.000 1.137 13 Y CA 1.532 59.634 58.100 0.003 0.000 1.181 13 Y CB -0.859 37.608 38.460 0.012 0.000 0.989 13 Y HN 0.288 nan 8.280 nan 0.000 0.527 14 L N 0.362 121.581 121.223 -0.007 0.000 2.013 14 L HA -0.318 4.023 4.340 0.001 0.000 0.212 14 L C 3.129 180.018 176.870 0.032 0.000 1.073 14 L CA 2.298 57.128 54.840 -0.016 0.000 0.753 14 L CB -0.602 41.435 42.059 -0.037 0.000 0.890 14 L HN 0.596 nan 8.230 nan 0.000 0.432 15 R N -0.404 120.052 120.500 -0.073 0.000 2.120 15 R HA -0.147 4.193 4.340 0.001 0.000 0.234 15 R C 2.090 178.344 176.300 -0.076 0.000 1.123 15 R CA 1.890 57.892 56.100 -0.162 0.000 0.975 15 R CB -1.861 28.207 30.300 -0.387 0.000 0.866 15 R HN 0.596 nan 8.270 nan 0.000 0.446 16 Q N 0.276 120.047 119.800 -0.049 0.000 1.993 16 Q HA 0.102 4.443 4.340 0.001 0.000 0.202 16 Q C 2.375 178.362 176.000 -0.021 0.000 0.984 16 Q CA 1.652 57.435 55.803 -0.033 0.000 0.837 16 Q CB -0.786 27.938 28.738 -0.023 0.000 0.902 16 Q HN 0.541 nan 8.270 nan 0.000 0.423 17 L N 1.322 122.535 121.223 -0.016 0.000 2.447 17 L HA -0.100 4.241 4.340 0.001 0.000 0.225 17 L C 2.278 179.142 176.870 -0.011 0.000 1.148 17 L CA 2.293 57.122 54.840 -0.018 0.000 0.808 17 L CB -0.181 41.861 42.059 -0.029 0.000 0.928 17 L HN 0.790 nan 8.230 nan 0.000 0.448 18 E N -2.185 118.023 120.200 0.013 0.000 2.452 18 E HA 0.104 4.455 4.350 0.001 0.000 0.197 18 E C 1.765 178.369 176.600 0.007 0.000 1.022 18 E CA 0.646 57.064 56.400 0.029 0.000 0.890 18 E CB -0.184 29.580 29.700 0.107 0.000 0.918 18 E HN 0.270 nan 8.360 nan 0.000 0.496 19 A N 0.896 123.711 122.820 -0.007 0.000 2.235 19 A HA 0.375 4.695 4.320 0.001 0.000 0.208 19 A C 2.162 179.739 177.584 -0.011 0.000 1.172 19 A CA 0.889 52.920 52.037 -0.011 0.000 0.786 19 A CB -0.258 18.730 19.000 -0.020 0.000 0.804 19 A HN 0.397 nan 8.150 nan 0.000 0.479 20 A N -1.638 121.174 122.820 -0.014 0.000 2.014 20 A HA 0.312 4.633 4.320 0.001 0.000 0.210 20 A C 2.238 179.808 177.584 -0.022 0.000 1.188 20 A CA 1.413 53.439 52.037 -0.018 0.000 0.731 20 A CB -0.775 18.212 19.000 -0.021 0.000 0.858 20 A HN 0.707 nan 8.150 nan 0.000 0.464 21 Q N -0.786 119.002 119.800 -0.020 0.000 2.197 21 Q HA 0.027 4.368 4.340 0.001 0.000 0.211 21 Q C 1.933 177.915 176.000 -0.030 0.000 0.993 21 Q CA 3.129 58.917 55.803 -0.025 0.000 0.883 21 Q CB -1.598 27.132 28.738 -0.014 0.000 0.916 21 Q HN 2.325 nan 8.270 nan 0.000 0.418 22 A N -2.368 120.440 122.820 -0.020 0.000 5.236 22 A HA -0.044 4.277 4.320 0.001 0.000 0.326 22 A C 1.195 178.762 177.584 -0.028 0.000 1.825 22 A CA 2.850 54.874 52.037 -0.022 0.000 0.710 22 A CB -1.527 17.454 19.000 -0.033 0.000 1.383 22 A HN 2.183 nan 8.150 nan 0.000 0.386 23 V N -0.801 119.077 119.914 -0.060 0.000 3.275 23 V HA -0.124 3.997 4.120 0.001 0.000 0.466 23 V C 0.472 176.561 176.094 -0.009 0.000 0.682 23 V CA 1.094 63.344 62.300 -0.084 0.000 2.001 23 V CB -1.309 30.477 31.823 -0.063 0.000 2.461 23 V HN 1.133 nan 8.190 nan 0.000 0.497 24 R N 5.959 126.459 120.500 0.000 0.000 2.594 24 R HA 0.394 4.735 4.340 0.001 0.000 0.272 24 R C -2.035 174.324 176.300 0.098 0.000 1.074 24 R CA -1.283 54.847 56.100 0.051 0.000 1.105 24 R CB 0.863 31.201 30.300 0.063 0.000 1.008 24 R HN 0.523 nan 8.270 nan 0.000 0.472 25 P HA 0.037 nan 4.420 nan 0.000 0.275 25 P C -0.371 176.855 177.300 -0.123 0.000 1.227 25 P CA 0.099 63.104 63.100 -0.158 0.000 0.781 25 P CB 0.840 32.312 31.700 -0.381 0.000 0.906 26 K N 1.509 121.758 120.400 -0.252 0.000 3.071 26 K HA -0.223 4.098 4.320 0.001 0.000 0.265 26 K C 0.593 177.231 176.600 0.063 0.000 1.060 26 K CA 1.885 58.089 56.287 -0.138 0.000 0.767 26 K CB -3.510 28.929 32.500 -0.102 0.000 1.241 26 K HN 0.837 nan 8.250 nan 0.000 0.486 27 Y N -2.735 117.632 120.300 0.113 0.000 2.516 27 Y HA 0.362 4.913 4.550 0.001 0.000 0.291 27 Y C 1.750 177.722 175.900 0.120 0.000 1.131 27 Y CA 0.636 58.794 58.100 0.097 0.000 1.281 27 Y CB 0.109 38.614 38.460 0.075 0.000 1.013 27 Y HN 0.229 nan 8.280 nan 0.000 0.554 28 L N 0.484 121.571 121.223 -0.227 0.000 2.209 28 L HA 0.029 4.369 4.340 0.001 0.000 0.207 28 L C 2.266 179.090 176.870 -0.077 0.000 1.094 28 L CA 0.659 55.345 54.840 -0.258 0.000 0.790 28 L CB -1.065 40.619 42.059 -0.626 0.000 0.932 28 L HN 0.504 nan 8.230 nan 0.000 0.447 29 L N -0.357 120.873 121.223 0.012 0.000 2.320 29 L HA -0.429 3.911 4.340 0.001 0.000 0.243 29 L C 2.135 179.001 176.870 -0.006 0.000 1.131 29 L CA 2.234 57.087 54.840 0.021 0.000 0.843 29 L CB -1.082 40.998 42.059 0.034 0.000 0.976 29 L HN 0.441 nan 8.230 nan 0.000 0.437 30 G N -0.716 108.086 108.800 0.002 0.000 2.448 30 G HA2 -0.152 3.809 3.960 0.001 0.000 0.219 30 G HA3 -0.152 3.809 3.960 0.001 0.000 0.219 30 G C 0.904 175.794 174.900 -0.016 0.000 1.127 30 G CA 0.280 45.378 45.100 -0.004 0.000 0.766 30 G HN 0.247 nan 8.290 nan 0.000 0.552 31 R N 0.230 120.714 120.500 -0.027 0.000 2.668 31 R HA 0.276 4.617 4.340 0.001 0.000 0.268 31 R C 1.509 177.783 176.300 -0.042 0.000 1.232 31 R CA -0.096 55.985 56.100 -0.032 0.000 1.166 31 R CB 0.011 30.289 30.300 -0.037 0.000 1.179 31 R HN 0.188 nan 8.270 nan 0.000 0.606 32 E N 0.204 120.382 120.200 -0.036 0.000 2.030 32 E HA 0.015 4.366 4.350 0.001 0.000 0.189 32 E C 0.376 176.945 176.600 -0.051 0.000 0.974 32 E CA 0.424 56.803 56.400 -0.034 0.000 0.807 32 E CB -0.419 29.269 29.700 -0.020 0.000 0.771 32 E HN 0.171 nan 8.360 nan 0.000 0.451 33 V N 3.653 123.534 119.914 -0.056 0.000 2.509 33 V HA 0.007 4.127 4.120 0.001 0.000 0.297 33 V C 0.828 176.835 176.094 -0.146 0.000 1.014 33 V CA 0.566 62.818 62.300 -0.080 0.000 1.127 33 V CB -0.070 31.715 31.823 -0.064 0.000 0.925 33 V HN 0.452 nan 8.190 nan 0.000 0.480 34 T N 2.969 117.430 114.554 -0.155 0.000 2.865 34 T HA 0.406 4.756 4.350 0.001 0.000 0.302 34 T C 1.485 175.961 174.700 -0.373 0.000 1.078 34 T CA 0.046 62.007 62.100 -0.232 0.000 0.942 34 T CB 1.064 69.843 68.868 -0.147 0.000 1.387 34 T HN 0.616 nan 8.240 nan 0.000 0.557 35 G N -0.404 108.106 108.800 -0.484 0.000 2.404 35 G HA2 -0.161 3.799 3.960 0.001 0.000 0.214 35 G HA3 -0.161 3.799 3.960 0.001 0.000 0.214 35 G C 1.534 176.301 174.900 -0.221 0.000 1.189 35 G CA 0.354 45.104 45.100 -0.584 0.000 0.789 35 G HN 0.803 nan 8.290 nan 0.000 0.533 36 N N -0.186 118.453 118.700 -0.102 0.000 2.104 36 N HA -0.128 4.612 4.740 0.001 0.000 0.190 36 N C 2.353 177.841 175.510 -0.037 0.000 1.024 36 N CA 1.281 54.328 53.050 -0.005 0.000 0.853 36 N CB -0.130 38.394 38.487 0.062 0.000 1.008 36 N HN 0.188 nan 8.380 nan 0.000 0.424 37 M N 0.881 120.444 119.600 -0.062 0.000 2.089 37 M HA -0.225 4.256 4.480 0.001 0.000 0.257 37 M C 2.232 178.490 176.300 -0.071 0.000 1.071 37 M CA 1.632 56.896 55.300 -0.059 0.000 1.096 37 M CB -0.245 32.311 32.600 -0.073 0.000 1.330 37 M HN 0.073 nan 8.290 nan 0.000 0.403 38 R N -0.408 120.030 120.500 -0.102 0.000 2.092 38 R HA -0.117 4.223 4.340 0.001 0.000 0.231 38 R C 2.019 178.281 176.300 -0.063 0.000 1.119 38 R CA 1.445 57.504 56.100 -0.068 0.000 0.970 38 R CB -0.278 29.963 30.300 -0.097 0.000 0.864 38 R HN 0.442 nan 8.270 nan 0.000 0.440 39 A N 2.039 124.790 122.820 -0.116 0.000 1.845 39 A HA -0.195 4.126 4.320 0.001 0.000 0.215 39 A C 2.192 179.537 177.584 -0.399 0.000 1.195 39 A CA 1.737 53.626 52.037 -0.247 0.000 0.616 39 A CB -0.838 17.991 19.000 -0.286 0.000 0.832 39 A HN 0.560 nan 8.150 nan 0.000 0.443 40 I N -1.905 118.459 120.570 -0.344 0.000 2.185 40 I HA -0.270 3.901 4.170 0.001 0.000 0.246 40 I C 2.204 178.312 176.117 -0.015 0.000 1.088 40 I CA 2.109 63.317 61.300 -0.154 0.000 1.347 40 I CB -0.495 37.525 38.000 0.033 0.000 1.041 40 I HN 0.270 nan 8.210 nan 0.000 0.415 41 L N 1.094 122.313 121.223 -0.007 0.000 1.955 41 L HA -0.195 4.145 4.340 0.001 0.000 0.213 41 L C 2.489 179.466 176.870 0.177 0.000 1.072 41 L CA 1.979 56.872 54.840 0.088 0.000 0.755 41 L CB -0.783 41.309 42.059 0.055 0.000 0.888 41 L HN 0.249 nan 8.230 nan 0.000 0.432 42 I N 0.003 120.625 120.570 0.087 0.000 2.194 42 I HA -0.331 3.840 4.170 0.001 0.000 0.246 42 I C 2.403 178.579 176.117 0.099 0.000 1.093 42 I CA 1.867 63.222 61.300 0.092 0.000 1.355 42 I CB -1.591 36.438 38.000 0.048 0.000 1.046 42 I HN 0.459 nan 8.210 nan 0.000 0.413 43 D N -0.386 120.055 120.400 0.068 0.000 2.092 43 D HA -0.290 4.350 4.640 0.001 0.000 0.193 43 D C 2.194 178.588 176.300 0.158 0.000 0.994 43 D CA 1.651 55.712 54.000 0.101 0.000 0.828 43 D CB -0.304 40.559 40.800 0.104 0.000 0.963 43 D HN 0.369 nan 8.370 nan 0.000 0.450 44 W N 0.832 122.147 121.300 0.024 0.000 2.333 44 W HA -0.177 4.484 4.660 0.001 0.000 0.316 44 W C 2.028 178.570 176.519 0.037 0.000 1.215 44 W CA 1.489 58.855 57.345 0.036 0.000 1.278 44 W CB -0.597 28.889 29.460 0.042 0.000 1.154 44 W HN 0.056 nan 8.180 nan 0.000 0.486 45 L N -0.054 121.299 121.223 0.215 0.000 2.051 45 L HA -0.334 4.006 4.340 0.001 0.000 0.214 45 L C 2.331 179.128 176.870 -0.122 0.000 1.076 45 L CA 1.767 56.605 54.840 -0.005 0.000 0.758 45 L CB -1.286 40.882 42.059 0.180 0.000 0.890 45 L HN -0.078 nan 8.230 nan 0.000 0.433 46 V N -0.782 119.103 119.914 -0.049 0.000 2.332 46 V HA -0.354 3.767 4.120 0.001 0.000 0.248 46 V C 2.424 178.442 176.094 -0.126 0.000 1.055 46 V CA 1.885 64.151 62.300 -0.057 0.000 1.038 46 V CB -0.612 31.209 31.823 -0.003 0.000 0.651 46 V HN 0.507 nan 8.190 nan 0.000 0.450 47 Q N -0.510 119.177 119.800 -0.190 0.000 2.050 47 Q HA -0.174 4.167 4.340 0.001 0.000 0.202 47 Q C 2.368 178.145 176.000 -0.371 0.000 0.980 47 Q CA 1.976 57.630 55.803 -0.248 0.000 0.840 47 Q CB -0.383 28.200 28.738 -0.259 0.000 0.898 47 Q HN 0.553 nan 8.270 nan 0.000 0.424 48 V N 1.122 120.692 119.914 -0.573 0.000 2.282 48 V HA -0.347 3.774 4.120 0.001 0.000 0.249 48 V C 2.389 178.277 176.094 -0.344 0.000 1.057 48 V CA 2.205 64.133 62.300 -0.621 0.000 1.032 48 V CB -0.777 30.667 31.823 -0.632 0.000 0.645 48 V HN 0.474 nan 8.190 nan 0.000 0.447 49 Q N -0.726 118.979 119.800 -0.157 0.000 2.077 49 Q HA -0.258 4.083 4.340 0.001 0.000 0.206 49 Q C 2.247 178.233 176.000 -0.023 0.000 0.989 49 Q CA 2.314 58.112 55.803 -0.009 0.000 0.853 49 Q CB -0.120 28.617 28.738 -0.002 0.000 0.907 49 Q HN 0.634 nan 8.270 nan 0.000 0.418 50 M N -0.133 119.415 119.600 -0.088 0.000 2.099 50 M HA -0.153 4.328 4.480 0.001 0.000 0.262 50 M C 2.185 178.427 176.300 -0.096 0.000 1.067 50 M CA 1.455 56.710 55.300 -0.074 0.000 1.124 50 M CB -0.202 32.348 32.600 -0.083 0.000 1.353 50 M HN 0.049 nan 8.290 nan 0.000 0.410 51 K N 0.165 120.446 120.400 -0.199 0.000 2.044 51 K HA -0.137 4.184 4.320 0.001 0.000 0.210 51 K C 1.605 178.122 176.600 -0.138 0.000 1.049 51 K CA 1.524 57.664 56.287 -0.245 0.000 0.927 51 K CB -0.241 31.988 32.500 -0.451 0.000 0.713 51 K HN 0.287 nan 8.250 nan 0.000 0.443 52 F N 0.241 120.123 119.950 -0.115 0.000 2.780 52 F HA 0.090 4.618 4.527 0.001 0.000 0.299 52 F C 0.547 176.308 175.800 -0.065 0.000 1.146 52 F CA -0.439 57.493 58.000 -0.113 0.000 1.428 52 F CB 0.340 39.258 39.000 -0.136 0.000 1.115 52 F HN -0.051 nan 8.300 nan 0.000 0.583 53 R N 1.115 121.683 120.500 0.113 0.000 3.416 53 R HA -0.197 4.143 4.340 0.001 0.000 0.263 53 R C -0.619 175.735 176.300 0.091 0.000 1.053 53 R CA 0.041 56.182 56.100 0.068 0.000 0.705 53 R CB -2.033 28.292 30.300 0.041 0.000 1.124 53 R HN 0.130 nan 8.270 nan 0.000 0.444 54 L N 0.524 121.822 121.223 0.126 0.000 2.473 54 L HA 0.174 4.515 4.340 0.001 0.000 0.268 54 L C 1.461 178.388 176.870 0.096 0.000 1.215 54 L CA 0.402 55.316 54.840 0.125 0.000 0.823 54 L CB 0.224 42.384 42.059 0.169 0.000 1.099 54 L HN 0.108 nan 8.230 nan 0.000 0.483 55 L N 1.881 123.164 121.223 0.099 0.000 2.452 55 L HA 0.057 4.398 4.340 0.001 0.000 0.267 55 L C 1.544 178.478 176.870 0.107 0.000 1.188 55 L CA -0.521 54.380 54.840 0.100 0.000 0.821 55 L CB 0.216 42.337 42.059 0.103 0.000 1.102 55 L HN 0.603 nan 8.230 nan 0.000 0.470 56 Q N 1.321 121.194 119.800 0.122 0.000 2.112 56 Q HA -0.229 4.112 4.340 0.001 0.000 0.206 56 Q C 1.843 177.977 176.000 0.224 0.000 0.987 56 Q CA 1.800 57.688 55.803 0.140 0.000 0.858 56 Q CB -0.112 28.761 28.738 0.224 0.000 0.905 56 Q HN 0.603 nan 8.270 nan 0.000 0.420 57 E N -0.543 119.798 120.200 0.236 0.000 2.070 57 E HA -0.139 4.212 4.350 0.001 0.000 0.197 57 E C 2.087 178.825 176.600 0.231 0.000 1.004 57 E CA 1.835 58.398 56.400 0.272 0.000 0.805 57 E CB -0.622 29.192 29.700 0.191 0.000 0.744 57 E HN 0.324 nan 8.360 nan 0.000 0.451 58 T N 0.799 115.450 114.554 0.162 0.000 2.708 58 T HA -0.206 4.145 4.350 0.001 0.000 0.266 58 T C 1.744 176.511 174.700 0.112 0.000 1.037 58 T CA 1.559 63.740 62.100 0.134 0.000 1.146 58 T CB -0.285 68.661 68.868 0.129 0.000 0.865 58 T HN 0.052 nan 8.240 nan 0.000 0.435 59 M N 0.652 120.294 119.600 0.070 0.000 2.088 59 M HA -0.141 4.340 4.480 0.001 0.000 0.256 59 M C 1.697 177.962 176.300 -0.057 0.000 1.071 59 M CA 1.603 56.886 55.300 -0.029 0.000 1.097 59 M CB -0.995 31.519 32.600 -0.142 0.000 1.315 59 M HN 0.383 nan 8.290 nan 0.000 0.406 60 Y N -1.060 119.296 120.300 0.093 0.000 2.109 60 Y HA -0.247 4.304 4.550 0.001 0.000 0.285 60 Y C 2.648 178.582 175.900 0.057 0.000 1.131 60 Y CA 2.149 60.298 58.100 0.081 0.000 1.121 60 Y CB -0.677 37.838 38.460 0.092 0.000 0.987 60 Y HN 0.316 nan 8.280 nan 0.000 0.495 61 M N -0.116 119.615 119.600 0.218 0.000 2.116 61 M HA -0.334 4.147 4.480 0.001 0.000 0.255 61 M C 1.864 178.202 176.300 0.063 0.000 1.075 61 M CA 2.472 57.830 55.300 0.097 0.000 1.087 61 M CB -0.433 32.201 32.600 0.056 0.000 1.340 61 M HN 0.298 nan 8.290 nan 0.000 0.402 62 T N 0.445 115.041 114.554 0.071 0.000 2.580 62 T HA -0.180 4.171 4.350 0.001 0.000 0.265 62 T C 1.706 176.445 174.700 0.064 0.000 1.063 62 T CA 2.184 64.317 62.100 0.054 0.000 1.170 62 T CB -0.786 68.122 68.868 0.067 0.000 0.863 62 T HN 0.365 nan 8.240 nan 0.000 0.418 63 V N 1.513 121.478 119.914 0.084 0.000 2.380 63 V HA -0.196 3.925 4.120 0.001 0.000 0.251 63 V C 2.724 178.879 176.094 0.102 0.000 1.063 63 V CA 1.995 64.356 62.300 0.101 0.000 1.055 63 V CB -1.106 30.784 31.823 0.112 0.000 0.657 63 V HN 0.558 nan 8.190 nan 0.000 0.455 64 S N 0.019 115.776 115.700 0.095 0.000 2.359 64 S HA -0.184 4.287 4.470 0.001 0.000 0.224 64 S C 1.935 176.555 174.600 0.034 0.000 1.035 64 S CA 1.948 60.184 58.200 0.060 0.000 1.018 64 S CB -0.390 62.834 63.200 0.040 0.000 0.876 64 S HN 0.533 nan 8.310 nan 0.000 0.448 65 I N 1.253 121.836 120.570 0.021 0.000 2.163 65 I HA -0.153 4.018 4.170 0.001 0.000 0.243 65 I C 2.416 178.574 176.117 0.068 0.000 1.085 65 I CA 1.476 62.785 61.300 0.013 0.000 1.347 65 I CB -0.509 37.471 38.000 -0.034 0.000 1.044 65 I HN 0.412 nan 8.210 nan 0.000 0.408 66 I N 0.843 121.458 120.570 0.074 0.000 2.163 66 I HA -0.331 3.840 4.170 0.001 0.000 0.243 66 I C 2.003 178.214 176.117 0.155 0.000 1.085 66 I CA 2.039 63.415 61.300 0.127 0.000 1.347 66 I CB -0.474 37.595 38.000 0.115 0.000 1.044 66 I HN 0.155 nan 8.210 nan 0.000 0.408 67 D N 0.861 121.323 120.400 0.105 0.000 2.084 67 D HA -0.153 4.488 4.640 0.001 0.000 0.196 67 D C 2.369 178.584 176.300 -0.142 0.000 0.985 67 D CA 1.536 55.553 54.000 0.027 0.000 0.826 67 D CB -0.231 40.603 40.800 0.057 0.000 0.978 67 D HN 0.468 nan 8.370 nan 0.000 0.456 68 R N -0.355 120.107 120.500 -0.063 0.000 2.152 68 R HA -0.097 4.244 4.340 0.001 0.000 0.232 68 R C 2.209 178.482 176.300 -0.045 0.000 1.117 68 R CA 0.632 56.679 56.100 -0.087 0.000 0.981 68 R CB -0.378 29.900 30.300 -0.035 0.000 0.870 68 R HN 0.200 nan 8.270 nan 0.000 0.451 69 F N 1.106 121.000 119.950 -0.093 0.000 2.234 69 F HA 0.029 4.557 4.527 0.001 0.000 0.296 69 F C 1.961 177.731 175.800 -0.049 0.000 1.089 69 F CA 1.011 58.975 58.000 -0.061 0.000 1.343 69 F CB 0.074 39.052 39.000 -0.036 0.000 1.040 69 F HN -0.157 nan 8.300 nan 0.000 0.498 70 M N 0.435 119.978 119.600 -0.094 0.000 2.214 70 M HA -0.205 4.275 4.480 0.001 0.000 0.257 70 M C 2.261 178.447 176.300 -0.190 0.000 1.125 70 M CA 1.861 57.089 55.300 -0.120 0.000 1.099 70 M CB -1.444 31.282 32.600 0.210 0.000 1.209 70 M HN 0.254 nan 8.290 nan 0.000 0.448 71 Q N 0.755 120.384 119.800 -0.286 0.000 2.413 71 Q HA -0.287 4.054 4.340 0.001 0.000 0.218 71 Q C 0.382 176.298 176.000 -0.139 0.000 1.022 71 Q CA 2.456 58.083 55.803 -0.293 0.000 1.001 71 Q CB -0.991 27.322 28.738 -0.708 0.000 0.949 71 Q HN 0.709 nan 8.270 nan 0.000 0.436 72 N N -1.229 117.351 118.700 -0.200 0.000 2.113 72 N HA 0.191 4.932 4.740 0.001 0.000 0.223 72 N C -1.039 174.329 175.510 -0.236 0.000 1.310 72 N CA -0.259 52.678 53.050 -0.187 0.000 0.896 72 N CB 0.782 39.153 38.487 -0.193 0.000 1.097 72 N HN 0.141 nan 8.380 nan 0.000 0.507 73 N N 0.524 119.018 118.700 -0.342 0.000 2.371 73 N HA 0.107 4.848 4.740 0.001 0.000 0.291 73 N C -1.411 173.965 175.510 -0.223 0.000 1.053 73 N CA -0.165 52.657 53.050 -0.380 0.000 0.870 73 N CB 2.275 40.240 38.487 -0.869 0.000 1.503 73 N HN -0.100 nan 8.380 nan 0.000 0.485 74 S N 1.229 116.865 115.700 -0.108 0.000 2.549 74 S HA 0.263 4.734 4.470 0.001 0.000 0.286 74 S C -0.260 174.340 174.600 -0.000 0.000 1.314 74 S CA -0.191 57.986 58.200 -0.038 0.000 1.062 74 S CB 0.209 63.397 63.200 -0.020 0.000 0.865 74 S HN 0.269 nan 8.310 nan 0.000 0.498 75 V N 7.644 127.573 119.914 0.026 0.000 2.525 75 V HA 0.397 4.518 4.120 0.001 0.000 0.299 75 V C -2.390 173.726 176.094 0.037 0.000 1.034 75 V CA -1.937 60.399 62.300 0.060 0.000 0.863 75 V CB 1.559 33.440 31.823 0.096 0.000 0.999 75 V HN 0.751 nan 8.190 nan 0.000 0.423 76 P HA 0.120 nan 4.420 nan 0.000 0.262 76 P C 0.430 177.745 177.300 0.025 0.000 1.182 76 P CA -0.023 63.093 63.100 0.027 0.000 0.761 76 P CB 0.660 32.381 31.700 0.035 0.000 0.795 77 K N 3.296 123.702 120.400 0.010 0.000 2.015 77 K HA -0.266 4.054 4.320 0.001 0.000 0.216 77 K C 2.341 178.951 176.600 0.015 0.000 1.052 77 K CA 2.716 59.005 56.287 0.003 0.000 0.937 77 K CB -1.202 31.292 32.500 -0.010 0.000 0.719 77 K HN 0.362 nan 8.250 nan 0.000 0.446 78 K N 1.088 121.500 120.400 0.019 0.000 2.293 78 K HA -0.094 4.227 4.320 0.001 0.000 0.204 78 K C 1.893 178.549 176.600 0.093 0.000 1.045 78 K CA 2.116 58.423 56.287 0.034 0.000 0.933 78 K CB -0.756 31.756 32.500 0.019 0.000 0.736 78 K HN 0.389 nan 8.250 nan 0.000 0.463 79 M N -0.372 119.278 119.600 0.083 0.000 2.465 79 M HA 0.169 4.650 4.480 0.001 0.000 0.249 79 M C 1.956 178.280 176.300 0.041 0.000 1.130 79 M CA 0.275 55.636 55.300 0.101 0.000 1.067 79 M CB 0.145 32.788 32.600 0.072 0.000 1.394 79 M HN 0.332 nan 8.290 nan 0.000 0.483 80 L N 1.270 122.514 121.223 0.035 0.000 2.013 80 L HA -0.279 4.061 4.340 0.001 0.000 0.212 80 L C 2.276 179.123 176.870 -0.038 0.000 1.073 80 L CA 2.354 57.201 54.840 0.011 0.000 0.753 80 L CB -0.826 41.236 42.059 0.005 0.000 0.890 80 L HN 0.490 nan 8.230 nan 0.000 0.432 81 Q N -1.192 118.579 119.800 -0.047 0.000 2.170 81 Q HA -0.230 4.110 4.340 0.001 0.000 0.203 81 Q C 2.203 178.030 176.000 -0.288 0.000 0.976 81 Q CA 1.816 57.540 55.803 -0.131 0.000 0.858 81 Q CB -0.356 28.305 28.738 -0.127 0.000 0.907 81 Q HN 0.544 nan 8.270 nan 0.000 0.433 82 L N -0.025 120.830 121.223 -0.613 0.000 2.083 82 L HA -0.128 4.213 4.340 0.001 0.000 0.209 82 L C 2.024 178.662 176.870 -0.386 0.000 1.083 82 L CA 1.419 55.709 54.840 -0.917 0.000 0.752 82 L CB -0.517 40.913 42.059 -1.048 0.000 0.899 82 L HN 0.142 nan 8.230 nan 0.000 0.433 83 V N 0.254 120.031 119.914 -0.228 0.000 2.343 83 V HA -0.211 3.910 4.120 0.001 0.000 0.247 83 V C 2.623 178.657 176.094 -0.099 0.000 1.051 83 V CA 1.735 63.940 62.300 -0.158 0.000 1.036 83 V CB -1.621 30.178 31.823 -0.039 0.000 0.654 83 V HN 0.648 nan 8.190 nan 0.000 0.451 84 G N 0.764 109.546 108.800 -0.031 0.000 2.545 84 G HA2 -0.257 3.704 3.960 0.001 0.000 0.217 84 G HA3 -0.257 3.704 3.960 0.001 0.000 0.217 84 G C 1.712 176.672 174.900 0.101 0.000 1.218 84 G CA 1.906 47.053 45.100 0.079 0.000 0.787 84 G HN 0.530 nan 8.290 nan 0.000 0.571 85 V N -0.892 119.098 119.914 0.126 0.000 2.407 85 V HA -0.138 3.982 4.120 0.001 0.000 0.248 85 V C 2.769 178.820 176.094 -0.071 0.000 1.055 85 V CA 2.519 64.916 62.300 0.162 0.000 1.049 85 V CB -1.546 30.439 31.823 0.270 0.000 0.662 85 V HN 0.316 nan 8.190 nan 0.000 0.455 86 T N 1.011 115.499 114.554 -0.110 0.000 2.746 86 T HA -0.066 4.284 4.350 0.001 0.000 0.267 86 T C 2.220 176.868 174.700 -0.086 0.000 1.039 86 T CA 1.884 63.919 62.100 -0.109 0.000 1.142 86 T CB -0.580 68.200 68.868 -0.146 0.000 0.866 86 T HN 0.716 nan 8.240 nan 0.000 0.444 87 A N 1.790 124.552 122.820 -0.097 0.000 1.859 87 A HA -0.174 4.146 4.320 0.001 0.000 0.217 87 A C 2.350 179.896 177.584 -0.063 0.000 1.198 87 A CA 2.206 54.196 52.037 -0.078 0.000 0.629 87 A CB -0.916 18.060 19.000 -0.039 0.000 0.830 87 A HN 0.506 nan 8.150 nan 0.000 0.446 88 M N -1.969 117.609 119.600 -0.037 0.000 2.149 88 M HA -0.148 4.333 4.480 0.001 0.000 0.261 88 M C 1.955 178.154 176.300 -0.167 0.000 1.064 88 M CA 2.217 57.512 55.300 -0.008 0.000 1.102 88 M CB -0.266 32.422 32.600 0.148 0.000 1.369 88 M HN 0.474 nan 8.290 nan 0.000 0.408 89 F N 1.130 120.638 119.950 -0.738 0.000 2.091 89 F HA -0.244 4.283 4.527 0.001 0.000 0.299 89 F C 1.731 177.374 175.800 -0.262 0.000 1.103 89 F CA 1.951 59.432 58.000 -0.865 0.000 1.228 89 F CB -0.486 37.984 39.000 -0.882 0.000 0.984 89 F HN 0.142 nan 8.300 nan 0.000 0.477 90 I N -0.045 120.343 120.570 -0.304 0.000 2.286 90 I HA -0.232 3.938 4.170 0.001 0.000 0.245 90 I C 2.718 178.803 176.117 -0.053 0.000 1.104 90 I CA 0.993 62.147 61.300 -0.242 0.000 1.397 90 I CB -1.134 36.799 38.000 -0.112 0.000 1.072 90 I HN 0.214 nan 8.210 nan 0.000 0.417 91 A N 1.360 124.155 122.820 -0.043 0.000 1.869 91 A HA -0.318 4.003 4.320 0.001 0.000 0.218 91 A C 2.498 180.132 177.584 0.083 0.000 1.203 91 A CA 2.875 54.930 52.037 0.030 0.000 0.638 91 A CB -1.214 17.806 19.000 0.034 0.000 0.831 91 A HN 0.544 nan 8.150 nan 0.000 0.450 92 S N -0.389 115.334 115.700 0.038 0.000 2.465 92 S HA -0.166 4.305 4.470 0.001 0.000 0.241 92 S C 1.684 176.275 174.600 -0.014 0.000 1.000 92 S CA 1.563 59.801 58.200 0.064 0.000 0.964 92 S CB -0.378 62.919 63.200 0.163 0.000 0.763 92 S HN 0.622 nan 8.310 nan 0.000 0.512 93 K N -0.416 119.926 120.400 -0.096 0.000 2.155 93 K HA 0.035 4.356 4.320 0.001 0.000 0.203 93 K C 1.364 177.833 176.600 -0.219 0.000 1.052 93 K CA 1.232 57.395 56.287 -0.206 0.000 0.948 93 K CB -0.211 32.089 32.500 -0.333 0.000 0.728 93 K HN 0.505 nan 8.250 nan 0.000 0.448 94 Y N 0.563 120.805 120.300 -0.097 0.000 2.490 94 Y HA 0.023 4.574 4.550 0.001 0.000 0.285 94 Y C 1.728 177.612 175.900 -0.026 0.000 1.117 94 Y CA 0.571 58.636 58.100 -0.059 0.000 1.262 94 Y CB 0.618 39.048 38.460 -0.049 0.000 1.043 94 Y HN -0.012 nan 8.280 nan 0.000 0.553 95 E N -0.657 119.617 120.200 0.124 0.000 2.541 95 E HA 0.105 4.456 4.350 0.001 0.000 0.219 95 E C -0.159 176.477 176.600 0.061 0.000 0.922 95 E CA 0.270 56.729 56.400 0.098 0.000 1.095 95 E CB 0.704 30.479 29.700 0.125 0.000 1.112 95 E HN 0.341 nan 8.360 nan 0.000 0.516 96 E N 0.916 121.138 120.200 0.037 0.000 2.179 96 E HA 0.240 4.590 4.350 0.001 0.000 0.275 96 E C 0.556 177.146 176.600 -0.017 0.000 0.945 96 E CA -0.308 56.113 56.400 0.034 0.000 0.792 96 E CB 2.337 32.070 29.700 0.056 0.000 1.125 96 E HN -0.013 nan 8.360 nan 0.000 0.397 97 M N 2.030 121.632 119.600 0.003 0.000 2.156 97 M HA -0.056 4.425 4.480 0.001 0.000 0.264 97 M C -0.314 175.812 176.300 -0.290 0.000 1.067 97 M CA 1.607 56.850 55.300 -0.094 0.000 1.131 97 M CB 0.351 32.969 32.600 0.031 0.000 1.368 97 M HN 0.424 nan 8.290 nan 0.000 0.416 98 Y N 1.426 121.718 120.300 -0.014 0.000 2.749 98 Y HA 0.416 4.966 4.550 0.001 0.000 0.343 98 Y C -2.152 173.734 175.900 -0.023 0.000 1.015 98 Y CA -2.692 55.396 58.100 -0.019 0.000 1.270 98 Y CB 0.082 38.530 38.460 -0.020 0.000 1.097 98 Y HN 0.165 nan 8.280 nan 0.000 0.571 99 P HA 0.220 nan 4.420 nan 0.000 0.277 99 P C -2.558 174.764 177.300 0.037 0.000 1.240 99 P CA -1.389 61.743 63.100 0.054 0.000 0.798 99 P CB 0.697 32.427 31.700 0.050 0.000 0.979 100 P HA 0.144 nan 4.420 nan 0.000 0.269 100 P C -0.017 177.317 177.300 0.056 0.000 1.209 100 P CA 0.213 63.179 63.100 -0.222 0.000 0.776 100 P CB 0.593 31.776 31.700 -0.862 0.000 0.876 101 E N 1.359 121.594 120.200 0.058 0.000 2.342 101 E HA 0.118 4.469 4.350 0.001 0.000 0.257 101 E C 1.195 177.914 176.600 0.199 0.000 1.150 101 E CA -0.424 56.103 56.400 0.213 0.000 0.926 101 E CB 0.258 30.036 29.700 0.131 0.000 1.074 101 E HN 0.422 nan 8.360 nan 0.000 0.449 102 I N 1.649 122.282 120.570 0.104 0.000 2.143 102 I HA -0.309 3.861 4.170 0.001 0.000 0.245 102 I C 1.674 177.783 176.117 -0.014 0.000 1.068 102 I CA 2.299 63.444 61.300 -0.258 0.000 1.326 102 I CB -0.516 37.249 38.000 -0.391 0.000 1.028 102 I HN 0.743 nan 8.210 nan 0.000 0.412 103 G N 0.262 109.082 108.800 0.034 0.000 2.599 103 G HA2 -0.384 3.576 3.960 0.001 0.000 0.219 103 G HA3 -0.384 3.576 3.960 0.001 0.000 0.219 103 G C 1.320 176.294 174.900 0.123 0.000 1.193 103 G CA 1.345 46.494 45.100 0.081 0.000 0.778 103 G HN 0.412 nan 8.290 nan 0.000 0.589 104 D N 0.349 120.766 120.400 0.029 0.000 2.133 104 D HA -0.104 4.537 4.640 0.001 0.000 0.195 104 D C 2.261 178.638 176.300 0.129 0.000 0.997 104 D CA 0.851 54.833 54.000 -0.030 0.000 0.840 104 D CB -0.359 40.185 40.800 -0.428 0.000 0.947 104 D HN 0.363 nan 8.370 nan 0.000 0.452 105 F N 1.193 121.240 119.950 0.161 0.000 2.234 105 F HA -0.046 4.481 4.527 0.001 0.000 0.299 105 F C 2.460 178.417 175.800 0.262 0.000 1.087 105 F CA 0.745 58.903 58.000 0.263 0.000 1.340 105 F CB -0.584 38.472 39.000 0.094 0.000 1.031 105 F HN -0.094 nan 8.300 nan 0.000 0.500 106 A N -0.094 122.929 122.820 0.337 0.000 1.883 106 A HA -0.249 4.072 4.320 0.001 0.000 0.217 106 A C 2.111 179.878 177.584 0.305 0.000 1.186 106 A CA 1.616 53.815 52.037 0.270 0.000 0.624 106 A CB -1.364 17.743 19.000 0.178 0.000 0.822 106 A HN 0.365 nan 8.150 nan 0.000 0.444 107 F N 0.113 120.168 119.950 0.175 0.000 2.102 107 F HA -0.127 4.401 4.527 0.001 0.000 0.298 107 F C 2.288 178.188 175.800 0.168 0.000 1.105 107 F CA 1.916 60.001 58.000 0.143 0.000 1.239 107 F CB -0.458 38.612 39.000 0.117 0.000 0.991 107 F HN 0.058 nan 8.300 nan 0.000 0.474 108 V N 0.242 120.512 119.914 0.593 0.000 3.078 108 V HA -0.177 3.944 4.120 0.001 0.000 0.265 108 V C 2.223 178.615 176.094 0.496 0.000 1.122 108 V CA 2.089 64.660 62.300 0.452 0.000 1.141 108 V CB -1.019 30.890 31.823 0.143 0.000 0.735 108 V HN 0.669 nan 8.190 nan 0.000 0.498 109 T N -2.730 112.109 114.554 0.475 0.000 3.163 109 T HA -0.081 4.270 4.350 0.001 0.000 0.260 109 T C 0.855 175.667 174.700 0.186 0.000 1.156 109 T CA 0.610 62.954 62.100 0.407 0.000 1.072 109 T CB -0.572 68.556 68.868 0.433 0.000 0.937 109 T HN 0.556 nan 8.240 nan 0.000 0.528 110 D N 1.724 122.200 120.400 0.127 0.000 2.956 110 D HA -0.239 4.401 4.640 0.001 0.000 0.240 110 D C 0.382 176.625 176.300 -0.095 0.000 1.141 110 D CA 1.739 55.726 54.000 -0.021 0.000 0.820 110 D CB -2.264 38.564 40.800 0.047 0.000 0.988 110 D HN 1.063 nan 8.370 nan 0.000 0.417 111 N N -0.157 118.454 118.700 -0.150 0.000 2.705 111 N HA -0.290 4.451 4.740 0.001 0.000 0.255 111 N C 1.002 176.433 175.510 -0.131 0.000 1.008 111 N CA 2.129 55.098 53.050 -0.135 0.000 0.742 111 N CB -2.031 36.367 38.487 -0.148 0.000 0.906 111 N HN 0.537 nan 8.380 nan 0.000 0.541 112 T N -2.617 111.852 114.554 -0.142 0.000 3.028 112 T HA 0.327 4.678 4.350 0.001 0.000 0.250 112 T C -0.091 174.262 174.700 -0.578 0.000 0.979 112 T CA 0.843 62.725 62.100 -0.363 0.000 1.004 112 T CB 0.335 68.941 68.868 -0.437 0.000 1.120 112 T HN 0.634 nan 8.240 nan 0.000 0.482 113 Y N 2.098 122.401 120.300 0.005 0.000 2.409 113 Y HA 0.518 5.069 4.550 0.001 0.000 0.343 113 Y C 0.671 176.585 175.900 0.023 0.000 0.973 113 Y CA -1.596 56.510 58.100 0.010 0.000 1.064 113 Y CB 1.094 39.559 38.460 0.010 0.000 1.207 113 Y HN -0.025 nan 8.280 nan 0.000 0.452 114 T N -1.940 112.714 114.554 0.166 0.000 2.828 114 T HA 0.349 4.699 4.350 0.001 0.000 0.290 114 T C 1.273 176.045 174.700 0.120 0.000 1.019 114 T CA -0.063 62.112 62.100 0.124 0.000 1.031 114 T CB 1.224 70.164 68.868 0.121 0.000 1.001 114 T HN 0.861 nan 8.240 nan 0.000 0.531 115 K N 0.199 120.656 120.400 0.096 0.000 2.103 115 K HA -0.169 4.151 4.320 0.001 0.000 0.207 115 K C 2.119 178.757 176.600 0.063 0.000 1.048 115 K CA 2.491 58.809 56.287 0.051 0.000 0.930 115 K CB -1.773 30.754 32.500 0.046 0.000 0.716 115 K HN 1.016 nan 8.250 nan 0.000 0.444 116 H N 0.338 119.416 119.070 0.014 0.000 2.357 116 H HA -0.030 4.526 4.556 0.001 0.000 0.301 116 H C 2.304 177.643 175.328 0.017 0.000 1.082 116 H CA 2.110 58.167 56.048 0.015 0.000 1.342 116 H CB 0.001 29.776 29.762 0.021 0.000 1.389 116 H HN 0.659 nan 8.280 nan 0.000 0.511 117 Q N -0.159 119.593 119.800 -0.080 0.000 2.061 117 Q HA -0.147 4.193 4.340 0.001 0.000 0.204 117 Q C 2.506 178.432 176.000 -0.122 0.000 0.984 117 Q CA 1.973 57.715 55.803 -0.102 0.000 0.846 117 Q CB -0.088 28.699 28.738 0.081 0.000 0.902 117 Q HN 0.536 nan 8.270 nan 0.000 0.421 118 I N 0.106 120.624 120.570 -0.087 0.000 2.179 118 I HA -0.304 3.866 4.170 0.001 0.000 0.242 118 I C 2.508 178.551 176.117 -0.123 0.000 1.088 118 I CA 1.104 62.323 61.300 -0.135 0.000 1.357 118 I CB -0.209 37.687 38.000 -0.173 0.000 1.051 118 I HN 0.160 nan 8.210 nan 0.000 0.409 119 R N 0.049 120.487 120.500 -0.103 0.000 2.103 119 R HA -0.265 4.075 4.340 0.001 0.000 0.242 119 R C 2.328 178.584 176.300 -0.073 0.000 1.142 119 R CA 1.802 57.873 56.100 -0.049 0.000 0.960 119 R CB -0.310 29.994 30.300 0.008 0.000 0.858 119 R HN 0.343 nan 8.270 nan 0.000 0.439 120 Q N 0.093 119.792 119.800 -0.169 0.000 2.016 120 Q HA -0.138 4.202 4.340 0.001 0.000 0.200 120 Q C 1.963 177.901 176.000 -0.104 0.000 0.978 120 Q CA 1.642 57.351 55.803 -0.156 0.000 0.833 120 Q CB -0.137 28.449 28.738 -0.254 0.000 0.895 120 Q HN 0.108 nan 8.270 nan 0.000 0.427 121 M N 0.564 120.089 119.600 -0.124 0.000 2.108 121 M HA -0.194 4.286 4.480 0.001 0.000 0.261 121 M C 1.775 177.985 176.300 -0.150 0.000 1.066 121 M CA 1.858 57.073 55.300 -0.143 0.000 1.107 121 M CB -0.390 32.101 32.600 -0.182 0.000 1.356 121 M HN 0.330 nan 8.290 nan 0.000 0.406 122 E N -0.255 119.890 120.200 -0.092 0.000 2.065 122 E HA -0.288 4.062 4.350 0.001 0.000 0.201 122 E C 1.959 178.531 176.600 -0.047 0.000 1.016 122 E CA 2.289 58.665 56.400 -0.041 0.000 0.818 122 E CB -0.251 29.497 29.700 0.080 0.000 0.749 122 E HN 0.635 nan 8.360 nan 0.000 0.453 123 M N 0.270 119.854 119.600 -0.027 0.000 2.080 123 M HA -0.204 4.277 4.480 0.001 0.000 0.260 123 M C 2.485 178.778 176.300 -0.012 0.000 1.068 123 M CA 1.656 56.951 55.300 -0.009 0.000 1.109 123 M CB -0.187 32.412 32.600 -0.001 0.000 1.342 123 M HN -0.013 nan 8.290 nan 0.000 0.405 124 K N 0.624 121.007 120.400 -0.028 0.000 2.020 124 K HA -0.185 4.135 4.320 0.001 0.000 0.212 124 K C 1.714 178.333 176.600 0.032 0.000 1.050 124 K CA 1.665 57.965 56.287 0.020 0.000 0.929 124 K CB -0.213 32.291 32.500 0.007 0.000 0.714 124 K HN 0.291 nan 8.250 nan 0.000 0.443 125 I N 0.496 120.962 120.570 -0.173 0.000 2.202 125 I HA -0.277 3.894 4.170 0.001 0.000 0.242 125 I C 2.044 178.142 176.117 -0.032 0.000 1.091 125 I CA 0.592 61.752 61.300 -0.233 0.000 1.368 125 I CB -0.209 37.494 38.000 -0.496 0.000 1.058 125 I HN 0.156 nan 8.210 nan 0.000 0.410 126 L N 0.793 121.993 121.223 -0.038 0.000 2.051 126 L HA -0.245 4.096 4.340 0.001 0.000 0.214 126 L C 2.592 179.476 176.870 0.023 0.000 1.076 126 L CA 1.896 56.734 54.840 -0.003 0.000 0.758 126 L CB -0.958 41.105 42.059 0.007 0.000 0.890 126 L HN 0.188 nan 8.230 nan 0.000 0.433 127 R N -1.558 118.964 120.500 0.037 0.000 2.075 127 R HA -0.005 4.336 4.340 0.001 0.000 0.226 127 R C 2.246 178.583 176.300 0.063 0.000 1.114 127 R CA 1.055 57.182 56.100 0.046 0.000 0.972 127 R CB -0.492 29.836 30.300 0.047 0.000 0.869 127 R HN 0.363 nan 8.270 nan 0.000 0.437 128 A N 1.574 124.463 122.820 0.115 0.000 1.877 128 A HA -0.085 4.235 4.320 0.001 0.000 0.216 128 A C 1.802 179.442 177.584 0.092 0.000 1.186 128 A CA 1.051 53.173 52.037 0.142 0.000 0.620 128 A CB -0.495 18.707 19.000 0.337 0.000 0.822 128 A HN 0.178 nan 8.150 nan 0.000 0.443 129 L N 0.512 121.787 121.223 0.087 0.000 2.801 129 L HA -0.006 4.335 4.340 0.001 0.000 0.250 129 L C 0.864 177.741 176.870 0.011 0.000 1.222 129 L CA 0.601 55.462 54.840 0.035 0.000 1.054 129 L CB -1.519 40.546 42.059 0.010 0.000 1.330 129 L HN 0.840 nan 8.230 nan 0.000 0.426 130 N N -1.650 117.062 118.700 0.020 0.000 2.653 130 N HA -0.366 4.374 4.740 0.001 0.000 0.248 130 N C 0.236 175.751 175.510 0.008 0.000 1.154 130 N CA 1.045 54.102 53.050 0.011 0.000 0.780 130 N CB -2.158 36.330 38.487 0.002 0.000 1.155 130 N HN 0.317 nan 8.380 nan 0.000 0.570 131 F N -2.671 117.285 119.950 0.009 0.000 2.243 131 F HA 0.350 4.878 4.527 0.001 0.000 0.461 131 F C 0.967 176.766 175.800 -0.001 0.000 1.214 131 F CA -0.231 57.775 58.000 0.011 0.000 1.494 131 F CB -1.399 37.611 39.000 0.017 0.000 2.318 131 F HN 1.625 nan 8.300 nan 0.000 0.749 132 G N 2.015 110.802 108.800 -0.021 0.000 2.110 132 G HA2 0.576 4.537 3.960 0.001 0.000 0.218 132 G HA3 0.576 4.537 3.960 0.001 0.000 0.218 132 G C -0.208 174.634 174.900 -0.096 0.000 2.460 132 G CA 0.149 45.223 45.100 -0.043 0.000 0.838 132 G HN 1.511 nan 8.290 nan 0.000 0.534 133 L N 1.364 122.482 121.223 -0.175 0.000 2.624 133 L HA 0.312 4.653 4.340 0.001 0.000 0.222 133 L C 1.852 178.553 176.870 -0.283 0.000 1.046 133 L CA 1.178 55.837 54.840 -0.301 0.000 0.872 133 L CB -0.305 41.379 42.059 -0.624 0.000 1.190 133 L HN 0.671 nan 8.230 nan 0.000 0.487 134 G N 2.532 111.186 108.800 -0.243 0.000 2.778 134 G HA2 0.100 4.061 3.960 0.001 0.000 0.287 134 G HA3 0.100 4.061 3.960 0.001 0.000 0.287 134 G C 0.231 175.057 174.900 -0.124 0.000 0.747 134 G CA -0.020 44.984 45.100 -0.159 0.000 1.961 134 G HN 0.021 nan 8.290 nan 0.000 0.539 135 R N 2.612 123.028 120.500 -0.140 0.000 2.474 135 R HA 0.312 4.652 4.340 0.001 0.000 0.295 135 R C -2.447 173.723 176.300 -0.217 0.000 0.980 135 R CA -2.016 54.003 56.100 -0.134 0.000 0.934 135 R CB 1.472 31.714 30.300 -0.095 0.000 1.101 135 R HN 0.125 nan 8.270 nan 0.000 0.469 136 P HA -0.100 nan 4.420 nan 0.000 0.251 136 P C -0.731 176.291 177.300 -0.464 0.000 1.154 136 P CA 0.344 63.169 63.100 -0.458 0.000 0.805 136 P CB 0.108 31.653 31.700 -0.259 0.000 0.759 137 L N 7.367 128.120 121.223 -0.782 0.000 2.379 137 L HA 0.279 4.619 4.340 0.001 0.000 0.269 137 L C -1.049 175.686 176.870 -0.224 0.000 1.084 137 L CA -2.467 52.153 54.840 -0.367 0.000 0.802 137 L CB 0.139 42.107 42.059 -0.151 0.000 1.175 137 L HN 0.175 nan 8.230 nan 0.000 0.448 138 P HA -0.184 nan 4.420 nan 0.000 0.216 138 P C 2.018 179.284 177.300 -0.057 0.000 1.157 138 P CA 1.321 64.373 63.100 -0.081 0.000 0.880 138 P CB 0.258 31.742 31.700 -0.360 0.000 0.791 139 L N -1.600 119.514 121.223 -0.181 0.000 2.089 139 L HA -0.282 4.058 4.340 0.001 0.000 0.213 139 L C 2.599 179.488 176.870 0.031 0.000 1.079 139 L CA 1.718 56.544 54.840 -0.022 0.000 0.758 139 L CB -0.895 41.171 42.059 0.012 0.000 0.891 139 L HN 0.275 nan 8.230 nan 0.000 0.433 140 H N -1.762 117.205 119.070 -0.172 0.000 2.363 140 H HA -0.110 4.446 4.556 0.001 0.000 0.301 140 H C 2.227 177.460 175.328 -0.159 0.000 1.074 140 H CA 1.328 57.245 56.048 -0.218 0.000 1.354 140 H CB -0.072 29.448 29.762 -0.403 0.000 1.397 140 H HN 0.281 nan 8.280 nan 0.000 0.516 141 F N 0.615 120.686 119.950 0.202 0.000 2.206 141 F HA -0.111 4.417 4.527 0.001 0.000 0.298 141 F C 2.430 178.325 175.800 0.158 0.000 1.090 141 F CA 0.299 58.425 58.000 0.210 0.000 1.323 141 F CB -0.625 38.492 39.000 0.196 0.000 1.028 141 F HN 0.029 nan 8.300 nan 0.000 0.492 142 L N 0.536 121.930 121.223 0.285 0.000 2.017 142 L HA -0.165 4.175 4.340 0.001 0.000 0.208 142 L C 2.541 179.555 176.870 0.241 0.000 1.073 142 L CA 1.697 56.687 54.840 0.250 0.000 0.745 142 L CB -0.633 41.560 42.059 0.224 0.000 0.894 142 L HN -0.033 nan 8.230 nan 0.000 0.432 143 R N -0.673 119.946 120.500 0.199 0.000 2.103 143 R HA -0.212 4.128 4.340 0.001 0.000 0.242 143 R C 2.346 178.681 176.300 0.059 0.000 1.142 143 R CA 1.515 57.684 56.100 0.116 0.000 0.960 143 R CB -0.833 29.497 30.300 0.051 0.000 0.858 143 R HN 0.431 nan 8.270 nan 0.000 0.439 144 R N 0.572 121.134 120.500 0.104 0.000 2.083 144 R HA -0.120 4.221 4.340 0.001 0.000 0.237 144 R C 2.180 178.463 176.300 -0.028 0.000 1.137 144 R CA 1.747 57.896 56.100 0.081 0.000 0.951 144 R CB -0.305 30.123 30.300 0.212 0.000 0.851 144 R HN 0.260 nan 8.270 nan 0.000 0.434 145 A N -0.065 122.713 122.820 -0.071 0.000 1.972 145 A HA -0.119 4.202 4.320 0.001 0.000 0.219 145 A C 2.225 179.572 177.584 -0.394 0.000 1.169 145 A CA 1.800 53.611 52.037 -0.376 0.000 0.635 145 A CB -0.292 18.321 19.000 -0.646 0.000 0.810 145 A HN 0.390 nan 8.150 nan 0.000 0.446 146 S N -0.276 115.355 115.700 -0.115 0.000 2.345 146 S HA -0.116 4.355 4.470 0.001 0.000 0.220 146 S C 1.992 176.550 174.600 -0.070 0.000 1.031 146 S CA 1.588 59.786 58.200 -0.004 0.000 0.996 146 S CB -0.276 62.849 63.200 -0.126 0.000 0.882 146 S HN 0.524 nan 8.310 nan 0.000 0.445 147 K N 1.835 122.182 120.400 -0.090 0.000 2.160 147 K HA -0.054 4.267 4.320 0.001 0.000 0.206 147 K C 0.586 177.123 176.600 -0.105 0.000 1.047 147 K CA 0.751 56.990 56.287 -0.080 0.000 0.930 147 K CB -0.633 31.835 32.500 -0.053 0.000 0.720 147 K HN 0.630 nan 8.250 nan 0.000 0.450 148 I N -2.246 118.231 120.570 -0.156 0.000 2.336 148 I HA 0.507 4.678 4.170 0.001 0.000 0.292 148 I C 0.140 176.109 176.117 -0.246 0.000 0.991 148 I CA -0.498 60.653 61.300 -0.249 0.000 1.227 148 I CB 1.545 39.336 38.000 -0.349 0.000 1.366 148 I HN 0.165 nan 8.210 nan 0.000 0.466 149 G N 3.970 112.631 108.800 -0.231 0.000 2.883 149 G HA2 -0.136 3.825 3.960 0.001 0.000 0.219 149 G HA3 -0.136 3.825 3.960 0.001 0.000 0.219 149 G C -0.157 174.718 174.900 -0.041 0.000 0.908 149 G CA 0.139 45.143 45.100 -0.160 0.000 0.978 149 G HN 1.152 nan 8.290 nan 0.000 0.365 150 E N -0.610 119.569 120.200 -0.035 0.000 8.957 150 E HA -0.212 4.138 4.350 0.001 0.000 0.219 150 E C 0.940 177.549 176.600 0.014 0.000 1.448 150 E CA 1.209 57.612 56.400 0.005 0.000 2.519 150 E CB -0.934 28.789 29.700 0.039 0.000 1.189 150 E HN 1.175 nan 8.360 nan 0.000 0.444 151 V N -0.997 118.932 119.914 0.025 0.000 3.151 151 V HA 0.028 4.148 4.120 0.001 0.000 0.235 151 V C 0.321 176.438 176.094 0.039 0.000 1.501 151 V CA 1.079 63.388 62.300 0.015 0.000 1.211 151 V CB -0.203 31.616 31.823 -0.006 0.000 1.049 151 V HN 0.926 nan 8.190 nan 0.000 0.455 152 D N 0.577 121.003 120.400 0.044 0.000 3.139 152 D HA 0.099 4.740 4.640 0.001 0.000 0.212 152 D C 1.207 177.559 176.300 0.087 0.000 1.084 152 D CA 1.242 55.273 54.000 0.052 0.000 0.777 152 D CB 0.471 41.294 40.800 0.040 0.000 1.156 152 D HN 0.063 nan 8.370 nan 0.000 0.537 153 V N 1.827 121.796 119.914 0.092 0.000 2.379 153 V HA -0.134 3.986 4.120 0.001 0.000 0.245 153 V C 2.612 178.796 176.094 0.149 0.000 1.044 153 V CA 2.206 64.592 62.300 0.144 0.000 1.036 153 V CB -0.436 31.462 31.823 0.125 0.000 0.664 153 V HN 0.893 nan 8.190 nan 0.000 0.453 154 E N -0.133 120.125 120.200 0.097 0.000 2.086 154 E HA -0.397 3.953 4.350 0.001 0.000 0.205 154 E C 2.171 178.816 176.600 0.075 0.000 1.027 154 E CA 2.319 58.766 56.400 0.078 0.000 0.830 154 E CB -0.160 29.570 29.700 0.051 0.000 0.751 154 E HN 0.605 nan 8.360 nan 0.000 0.456 155 Q N 0.077 119.915 119.800 0.064 0.000 1.985 155 Q HA -0.277 4.063 4.340 0.001 0.000 0.207 155 Q C 2.027 178.079 176.000 0.086 0.000 0.996 155 Q CA 2.544 58.364 55.803 0.028 0.000 0.851 155 Q CB -0.853 27.884 28.738 -0.002 0.000 0.921 155 Q HN 0.517 nan 8.270 nan 0.000 0.418 156 H N -0.706 118.409 119.070 0.075 0.000 2.353 156 H HA -0.114 4.443 4.556 0.001 0.000 0.298 156 H C 1.703 177.105 175.328 0.123 0.000 1.103 156 H CA 2.483 58.612 56.048 0.134 0.000 1.293 156 H CB -0.426 29.423 29.762 0.144 0.000 1.372 156 H HN 0.428 nan 8.280 nan 0.000 0.501 157 T N 0.867 115.456 114.554 0.057 0.000 2.737 157 T HA -0.126 4.225 4.350 0.001 0.000 0.265 157 T C 2.074 176.778 174.700 0.005 0.000 1.038 157 T CA 1.092 63.205 62.100 0.021 0.000 1.144 157 T CB -0.528 68.417 68.868 0.129 0.000 0.866 157 T HN 0.218 nan 8.240 nan 0.000 0.434 158 L N 1.722 122.966 121.223 0.036 0.000 2.081 158 L HA -0.046 4.295 4.340 0.001 0.000 0.212 158 L C 2.534 179.401 176.870 -0.005 0.000 1.080 158 L CA 1.891 56.763 54.840 0.054 0.000 0.754 158 L CB -1.117 40.966 42.059 0.040 0.000 0.893 158 L HN 0.243 nan 8.230 nan 0.000 0.433 159 A N -0.833 121.965 122.820 -0.037 0.000 1.873 159 A HA -0.207 4.114 4.320 0.001 0.000 0.215 159 A C 2.335 179.870 177.584 -0.082 0.000 1.186 159 A CA 1.743 53.758 52.037 -0.036 0.000 0.616 159 A CB -0.507 18.539 19.000 0.077 0.000 0.823 159 A HN 0.483 nan 8.150 nan 0.000 0.442 160 K N -1.504 118.811 120.400 -0.141 0.000 2.044 160 K HA -0.232 4.089 4.320 0.001 0.000 0.210 160 K C 1.991 178.444 176.600 -0.245 0.000 1.049 160 K CA 2.013 58.219 56.287 -0.134 0.000 0.927 160 K CB -0.490 31.950 32.500 -0.100 0.000 0.713 160 K HN 0.631 nan 8.250 nan 0.000 0.443 161 Y N 1.999 121.920 120.300 -0.632 0.000 2.060 161 Y HA -0.225 4.326 4.550 0.001 0.000 0.276 161 Y C 1.950 177.601 175.900 -0.416 0.000 1.127 161 Y CA 1.422 58.950 58.100 -0.954 0.000 1.104 161 Y CB -0.841 37.147 38.460 -0.787 0.000 0.983 161 Y HN -0.073 nan 8.280 nan 0.000 0.483 162 L N -0.066 120.841 121.223 -0.527 0.000 2.051 162 L HA -0.346 3.995 4.340 0.001 0.000 0.214 162 L C 2.852 179.557 176.870 -0.275 0.000 1.076 162 L CA 2.263 56.807 54.840 -0.493 0.000 0.758 162 L CB -0.719 41.171 42.059 -0.281 0.000 0.890 162 L HN 0.397 nan 8.230 nan 0.000 0.433 163 M N -0.330 119.180 119.600 -0.150 0.000 2.117 163 M HA -0.244 4.236 4.480 0.001 0.000 0.262 163 M C 2.293 178.632 176.300 0.066 0.000 1.065 163 M CA 1.868 57.153 55.300 -0.024 0.000 1.114 163 M CB -0.028 32.589 32.600 0.029 0.000 1.361 163 M HN 0.223 nan 8.290 nan 0.000 0.408 164 E N 0.199 120.425 120.200 0.043 0.000 2.110 164 E HA -0.246 4.105 4.350 0.001 0.000 0.193 164 E C 1.783 178.394 176.600 0.019 0.000 0.988 164 E CA 1.169 57.619 56.400 0.083 0.000 0.804 164 E CB -0.219 29.513 29.700 0.054 0.000 0.745 164 E HN 0.441 nan 8.360 nan 0.000 0.458 165 L N 0.843 122.007 121.223 -0.097 0.000 2.349 165 L HA -0.149 4.191 4.340 0.001 0.000 0.220 165 L C 2.255 179.113 176.870 -0.020 0.000 1.130 165 L CA 2.184 56.967 54.840 -0.095 0.000 0.791 165 L CB -0.621 41.256 42.059 -0.305 0.000 0.918 165 L HN 0.382 nan 8.230 nan 0.000 0.444 166 T N -5.047 109.508 114.554 0.002 0.000 2.985 166 T HA -0.148 4.202 4.350 0.001 0.000 0.266 166 T C 1.812 176.560 174.700 0.081 0.000 1.076 166 T CA 0.930 63.054 62.100 0.041 0.000 1.135 166 T CB -0.413 68.479 68.868 0.039 0.000 0.890 166 T HN 0.306 nan 8.240 nan 0.000 0.480 167 M N 0.701 120.359 119.600 0.097 0.000 2.426 167 M HA 0.035 4.515 4.480 0.001 0.000 0.261 167 M C 1.840 178.194 176.300 0.090 0.000 1.068 167 M CA 1.383 56.745 55.300 0.104 0.000 1.066 167 M CB -0.616 32.020 32.600 0.060 0.000 1.399 167 M HN 0.303 nan 8.290 nan 0.000 0.449 168 L N -1.430 119.840 121.223 0.078 0.000 2.249 168 L HA 0.040 4.380 4.340 0.001 0.000 0.207 168 L C 0.567 177.495 176.870 0.096 0.000 1.090 168 L CA 0.041 54.923 54.840 0.069 0.000 0.802 168 L CB -0.338 41.763 42.059 0.070 0.000 0.947 168 L HN 0.067 nan 8.230 nan 0.000 0.453 169 D N -0.371 120.090 120.400 0.102 0.000 2.344 169 D HA -0.058 4.583 4.640 0.001 0.000 0.253 169 D C 0.667 177.043 176.300 0.127 0.000 1.255 169 D CA 0.069 54.137 54.000 0.113 0.000 0.894 169 D CB 0.618 41.470 40.800 0.087 0.000 1.067 169 D HN 0.125 nan 8.370 nan 0.000 0.492 170 Y N 2.794 123.106 120.300 0.020 0.000 2.457 170 Y HA -0.062 4.489 4.550 0.001 0.000 0.292 170 Y C 0.922 176.815 175.900 -0.013 0.000 1.125 170 Y CA 0.788 58.886 58.100 -0.003 0.000 1.254 170 Y CB 0.407 38.839 38.460 -0.046 0.000 1.012 170 Y HN 0.283 nan 8.280 nan 0.000 0.555 171 D N 0.787 121.144 120.400 -0.071 0.000 2.378 171 D HA -0.062 4.578 4.640 0.001 0.000 0.227 171 D C 1.011 177.146 176.300 -0.275 0.000 1.012 171 D CA 1.140 55.042 54.000 -0.163 0.000 0.905 171 D CB -0.175 40.646 40.800 0.035 0.000 0.895 171 D HN 0.679 nan 8.370 nan 0.000 0.532 172 M N -2.671 116.802 119.600 -0.212 0.000 3.039 172 M HA 0.166 4.646 4.480 0.001 0.000 0.442 172 M C 0.578 176.757 176.300 -0.202 0.000 1.408 172 M CA -0.145 54.986 55.300 -0.282 0.000 0.804 172 M CB 0.489 33.040 32.600 -0.081 0.000 1.471 172 M HN -0.147 nan 8.290 nan 0.000 0.516 173 V N -1.606 118.235 119.914 -0.122 0.000 2.667 173 V HA -0.155 3.966 4.120 0.001 0.000 0.252 173 V C 2.224 178.275 176.094 -0.072 0.000 1.065 173 V CA 2.264 64.557 62.300 -0.012 0.000 1.083 173 V CB -1.959 29.951 31.823 0.145 0.000 0.692 173 V HN 0.822 nan 8.190 nan 0.000 0.468 174 H N -0.318 118.623 119.070 -0.214 0.000 2.395 174 H HA 0.137 4.693 4.556 0.001 0.000 0.299 174 H C 0.878 176.118 175.328 -0.148 0.000 1.070 174 H CA 0.287 56.213 56.048 -0.204 0.000 1.356 174 H CB -1.027 28.549 29.762 -0.310 0.000 1.401 174 H HN 0.399 nan 8.280 nan 0.000 0.524 175 F N 2.679 122.083 119.950 -0.909 0.000 2.629 175 F HA 0.058 4.585 4.527 0.001 0.000 0.377 175 F C -1.641 174.022 175.800 -0.228 0.000 1.101 175 F CA -2.017 55.681 58.000 -0.503 0.000 1.301 175 F CB 0.112 38.821 39.000 -0.486 0.000 1.062 175 F HN 0.213 nan 8.300 nan 0.000 0.583 176 P HA 0.256 nan 4.420 nan 0.000 0.277 176 P C -2.587 174.722 177.300 0.014 0.000 1.271 176 P CA -1.527 61.595 63.100 0.036 0.000 0.795 176 P CB 0.191 31.915 31.700 0.040 0.000 1.101 177 P HA 0.130 nan 4.420 nan 0.000 0.277 177 P C 0.337 177.571 177.300 -0.109 0.000 1.276 177 P CA 0.267 63.416 63.100 0.081 0.000 0.788 177 P CB 0.154 32.011 31.700 0.261 0.000 1.114 178 S N -2.107 113.455 115.700 -0.230 0.000 1.411 178 S HA -0.287 4.184 4.470 0.001 0.000 0.245 178 S C 1.536 175.989 174.600 -0.245 0.000 0.674 178 S CA 1.452 59.281 58.200 -0.618 0.000 1.197 178 S CB -1.937 60.836 63.200 -0.713 0.000 1.384 178 S HN 0.724 nan 8.310 nan 0.000 0.504 179 Q N 0.401 120.000 119.800 -0.335 0.000 2.137 179 Q HA 0.070 4.410 4.340 0.001 0.000 0.198 179 Q C 2.021 177.721 176.000 -0.501 0.000 0.960 179 Q CA 1.285 56.650 55.803 -0.729 0.000 0.847 179 Q CB -0.026 28.340 28.738 -0.619 0.000 0.915 179 Q HN 0.645 nan 8.270 nan 0.000 0.448 180 I N 0.944 121.346 120.570 -0.281 0.000 2.179 180 I HA -0.225 3.945 4.170 0.001 0.000 0.242 180 I C 2.397 178.428 176.117 -0.144 0.000 1.088 180 I CA 1.408 62.583 61.300 -0.209 0.000 1.357 180 I CB -1.724 36.228 38.000 -0.081 0.000 1.051 180 I HN 0.226 nan 8.210 nan 0.000 0.409 181 A N 1.181 123.971 122.820 -0.051 0.000 1.841 181 A HA -0.201 4.119 4.320 0.001 0.000 0.216 181 A C 2.618 180.227 177.584 0.040 0.000 1.199 181 A CA 2.659 54.730 52.037 0.057 0.000 0.621 181 A CB -1.220 17.891 19.000 0.185 0.000 0.835 181 A HN 0.410 nan 8.150 nan 0.000 0.445 182 A N -0.821 121.973 122.820 -0.044 0.000 1.940 182 A HA -0.086 4.235 4.320 0.001 0.000 0.221 182 A C 2.434 179.847 177.584 -0.285 0.000 1.190 182 A CA 2.645 54.624 52.037 -0.096 0.000 0.647 182 A CB -1.570 17.253 19.000 -0.294 0.000 0.821 182 A HN 0.902 nan 8.150 nan 0.000 0.457 183 G N -1.174 107.414 108.800 -0.354 0.000 2.424 183 G HA2 0.075 4.035 3.960 0.001 0.000 0.214 183 G HA3 0.075 4.035 3.960 0.001 0.000 0.214 183 G C 1.840 176.633 174.900 -0.178 0.000 1.202 183 G CA 1.607 46.493 45.100 -0.356 0.000 0.793 183 G HN 0.947 nan 8.290 nan 0.000 0.534 184 A N 0.618 123.370 122.820 -0.112 0.000 1.881 184 A HA -0.169 4.152 4.320 0.001 0.000 0.219 184 A C 2.224 179.823 177.584 0.025 0.000 1.215 184 A CA 2.102 54.107 52.037 -0.053 0.000 0.648 184 A CB -0.900 18.087 19.000 -0.021 0.000 0.832 184 A HN 0.446 nan 8.150 nan 0.000 0.455 185 F N 0.737 120.685 119.950 -0.003 0.000 2.065 185 F HA -0.216 4.312 4.527 0.001 0.000 0.298 185 F C 2.864 178.743 175.800 0.130 0.000 1.112 185 F CA 2.174 60.241 58.000 0.112 0.000 1.212 185 F CB -0.546 38.603 39.000 0.249 0.000 0.975 185 F HN 0.252 nan 8.300 nan 0.000 0.476 186 S N -0.042 115.781 115.700 0.205 0.000 2.359 186 S HA -0.228 4.242 4.470 0.001 0.000 0.224 186 S C 2.044 176.629 174.600 -0.024 0.000 1.035 186 S CA 1.590 59.856 58.200 0.110 0.000 1.018 186 S CB -0.749 62.260 63.200 -0.319 0.000 0.876 186 S HN 0.433 nan 8.310 nan 0.000 0.448 187 L N 1.694 122.864 121.223 -0.087 0.000 2.027 187 L HA 0.181 4.521 4.340 0.001 0.000 0.206 187 L C 2.518 179.335 176.870 -0.089 0.000 1.074 187 L CA 2.100 56.888 54.840 -0.087 0.000 0.745 187 L CB -1.154 40.845 42.059 -0.100 0.000 0.898 187 L HN 0.296 nan 8.230 nan 0.000 0.433 188 A N -0.456 122.294 122.820 -0.116 0.000 1.948 188 A HA -0.243 4.078 4.320 0.001 0.000 0.220 188 A C 2.255 179.744 177.584 -0.158 0.000 1.177 188 A CA 2.129 54.090 52.037 -0.127 0.000 0.636 188 A CB -1.079 17.834 19.000 -0.146 0.000 0.815 188 A HN 0.496 nan 8.150 nan 0.000 0.449 189 L N -0.360 120.723 121.223 -0.232 0.000 2.046 189 L HA -0.140 4.200 4.340 0.001 0.000 0.208 189 L C 2.328 179.155 176.870 -0.073 0.000 1.077 189 L CA 2.076 56.798 54.840 -0.197 0.000 0.747 189 L CB -0.408 41.547 42.059 -0.174 0.000 0.896 189 L HN 0.318 nan 8.230 nan 0.000 0.432 190 K N -0.746 119.628 120.400 -0.044 0.000 2.057 190 K HA -0.101 4.220 4.320 0.001 0.000 0.206 190 K C 2.119 178.705 176.600 -0.022 0.000 1.050 190 K CA 1.635 57.911 56.287 -0.017 0.000 0.935 190 K CB -0.231 32.261 32.500 -0.014 0.000 0.715 190 K HN 0.322 nan 8.250 nan 0.000 0.439 191 I N 0.932 121.483 120.570 -0.032 0.000 2.179 191 I HA -0.314 3.856 4.170 0.001 0.000 0.242 191 I C 2.085 178.193 176.117 -0.014 0.000 1.088 191 I CA 1.411 62.699 61.300 -0.020 0.000 1.357 191 I CB -0.081 37.908 38.000 -0.018 0.000 1.051 191 I HN 0.089 nan 8.210 nan 0.000 0.409 192 L N -0.907 120.302 121.223 -0.023 0.000 2.269 192 L HA -0.018 4.323 4.340 0.001 0.000 0.200 192 L C 2.088 178.949 176.870 -0.015 0.000 1.069 192 L CA 0.678 55.509 54.840 -0.015 0.000 0.804 192 L CB -0.483 41.564 42.059 -0.019 0.000 0.987 192 L HN 0.053 nan 8.230 nan 0.000 0.468 193 D N 0.901 121.287 120.400 -0.024 0.000 2.097 193 D HA -0.160 4.481 4.640 0.001 0.000 0.195 193 D C 1.367 177.664 176.300 -0.006 0.000 0.989 193 D CA 1.719 55.709 54.000 -0.017 0.000 0.827 193 D CB -0.124 40.661 40.800 -0.024 0.000 0.966 193 D HN 0.325 nan 8.370 nan 0.000 0.456 194 N N -1.830 116.868 118.700 -0.004 0.000 2.782 194 N HA -0.086 4.655 4.740 0.001 0.000 0.251 194 N C 0.449 175.965 175.510 0.010 0.000 1.101 194 N CA 1.226 54.279 53.050 0.004 0.000 0.764 194 N CB -2.199 nan 38.487 nan 0.000 1.122 194 N HN 0.568 nan 8.380 nan 0.000 0.561 195 G N -2.441 106.366 108.800 0.012 0.000 2.498 195 G HA2 0.906 4.866 3.960 0.001 0.000 0.312 195 G HA3 0.906 4.866 3.960 0.001 0.000 0.312 195 G C -0.192 174.737 174.900 0.049 0.000 1.230 195 G CA 0.962 46.075 45.100 0.023 0.000 0.968 195 G HN 1.359 nan 8.290 nan 0.000 0.481 196 E N 0.731 120.969 120.200 0.065 0.000 2.280 196 E HA 0.416 4.766 4.350 0.001 0.000 0.264 196 E C -0.351 176.360 176.600 0.184 0.000 1.064 196 E CA -1.102 55.369 56.400 0.118 0.000 0.900 196 E CB 1.011 30.770 29.700 0.099 0.000 1.123 196 E HN 0.686 nan 8.360 nan 0.000 0.418 197 W N 4.177 125.505 121.300 0.047 0.000 2.598 197 W HA 0.207 4.868 4.660 0.001 0.000 0.396 197 W C -0.146 176.414 176.519 0.070 0.000 1.142 197 W CA 0.363 57.757 57.345 0.081 0.000 1.568 197 W CB -0.335 29.171 29.460 0.077 0.000 1.637 197 W HN 0.726 nan 8.180 nan 0.000 0.417 198 T N 3.707 118.151 114.554 -0.183 0.000 2.940 198 T HA 0.018 4.368 4.350 0.001 0.000 0.309 198 T C -1.123 173.451 174.700 -0.210 0.000 1.056 198 T CA -1.058 60.948 62.100 -0.156 0.000 1.137 198 T CB 1.153 69.930 68.868 -0.151 0.000 0.976 198 T HN 0.321 nan 8.240 nan 0.000 0.547 199 P HA -0.125 nan 4.420 nan 0.000 0.220 199 P C 1.410 178.701 177.300 -0.015 0.000 1.144 199 P CA 1.055 64.153 63.100 -0.003 0.000 0.800 199 P CB -0.335 31.386 31.700 0.035 0.000 0.772 200 T N 0.276 114.779 114.554 -0.085 0.000 2.777 200 T HA -0.072 4.279 4.350 0.001 0.000 0.266 200 T C 1.953 176.549 174.700 -0.175 0.000 1.040 200 T CA 0.904 62.944 62.100 -0.100 0.000 1.141 200 T CB -0.746 68.006 68.868 -0.193 0.000 0.868 200 T HN 0.092 nan 8.240 nan 0.000 0.444 201 L N 1.249 122.230 121.223 -0.404 0.000 2.046 201 L HA -0.151 4.189 4.340 0.001 0.000 0.208 201 L C 3.002 179.662 176.870 -0.351 0.000 1.077 201 L CA 1.355 55.798 54.840 -0.661 0.000 0.747 201 L CB -0.499 40.649 42.059 -1.518 0.000 0.896 201 L HN 0.457 nan 8.230 nan 0.000 0.432 202 Q N -1.728 117.960 119.800 -0.186 0.000 2.389 202 Q HA -0.201 4.139 4.340 0.001 0.000 0.204 202 Q C 1.991 178.087 176.000 0.160 0.000 0.944 202 Q CA 0.750 56.660 55.803 0.178 0.000 0.908 202 Q CB -0.401 28.544 28.738 0.346 0.000 1.002 202 Q HN 0.519 nan 8.270 nan 0.000 0.493 203 H N 0.703 119.809 119.070 0.060 0.000 2.293 203 H HA -0.149 4.407 4.556 0.001 0.000 0.300 203 H C 0.860 176.200 175.328 0.020 0.000 1.082 203 H CA 1.645 57.729 56.048 0.059 0.000 1.308 203 H CB -0.172 29.665 29.762 0.124 0.000 1.375 203 H HN 0.327 nan 8.280 nan 0.000 0.495 204 Y N -0.007 120.364 120.300 0.119 0.000 2.516 204 Y HA 0.081 4.632 4.550 0.001 0.000 0.291 204 Y C 1.904 177.695 175.900 -0.182 0.000 1.131 204 Y CA 0.608 58.691 58.100 -0.028 0.000 1.281 204 Y CB 0.364 38.734 38.460 -0.151 0.000 1.013 204 Y HN 0.132 nan 8.280 nan 0.000 0.554 205 L N -1.818 119.447 121.223 0.070 0.000 3.333 205 L HA 0.191 4.531 4.340 0.001 0.000 0.299 205 L C 0.710 177.667 176.870 0.144 0.000 1.256 205 L CA -0.226 54.670 54.840 0.094 0.000 1.037 205 L CB 0.183 42.414 42.059 0.287 0.000 1.423 205 L HN -0.263 nan 8.230 nan 0.000 0.605 206 S N 1.299 117.023 115.700 0.040 0.000 3.636 206 S HA -0.189 4.281 4.470 0.001 0.000 0.142 206 S C -0.596 173.928 174.600 -0.127 0.000 0.328 206 S CA 1.048 59.233 58.200 -0.025 0.000 1.415 206 S CB -0.972 62.163 63.200 -0.109 0.000 1.171 206 S HN 0.256 nan 8.310 nan 0.000 0.260 207 Y N 0.113 120.524 120.300 0.186 0.000 2.406 207 Y HA 0.267 4.817 4.550 0.001 0.000 0.340 207 Y C 0.785 176.780 175.900 0.160 0.000 0.975 207 Y CA -1.173 56.995 58.100 0.113 0.000 1.056 207 Y CB 1.647 40.129 38.460 0.037 0.000 1.210 207 Y HN 0.164 nan 8.280 nan 0.000 0.448 208 T N 1.969 116.666 114.554 0.238 0.000 2.918 208 T HA 0.023 4.374 4.350 0.001 0.000 0.302 208 T C 0.952 175.700 174.700 0.080 0.000 1.045 208 T CA -0.522 61.682 62.100 0.175 0.000 1.114 208 T CB 0.947 69.879 68.868 0.107 0.000 0.965 208 T HN 0.647 nan 8.240 nan 0.000 0.540 209 E N 1.358 121.642 120.200 0.140 0.000 2.065 209 E HA -0.214 4.136 4.350 0.001 0.000 0.201 209 E C 2.127 178.694 176.600 -0.056 0.000 1.016 209 E CA 1.334 57.740 56.400 0.010 0.000 0.818 209 E CB -0.127 29.660 29.700 0.144 0.000 0.749 209 E HN 0.609 nan 8.360 nan 0.000 0.453 210 E N 0.095 120.302 120.200 0.011 0.000 2.187 210 E HA -0.201 4.149 4.350 0.001 0.000 0.199 210 E C 2.040 178.630 176.600 -0.018 0.000 1.004 210 E CA 1.638 58.039 56.400 0.002 0.000 0.813 210 E CB -0.224 29.494 29.700 0.030 0.000 0.736 210 E HN 0.365 nan 8.360 nan 0.000 0.468 211 S N -0.698 114.990 115.700 -0.019 0.000 2.548 211 S HA 0.091 4.562 4.470 0.001 0.000 0.215 211 S C 1.821 176.347 174.600 -0.122 0.000 0.976 211 S CA -0.092 58.103 58.200 -0.009 0.000 0.908 211 S CB -0.011 63.241 63.200 0.088 0.000 0.781 211 S HN 0.118 nan 8.310 nan 0.000 0.519 212 L N 0.407 121.492 121.223 -0.231 0.000 2.554 212 L HA 0.310 4.651 4.340 0.001 0.000 0.225 212 L C 2.096 178.799 176.870 -0.279 0.000 1.104 212 L CA 0.003 54.619 54.840 -0.373 0.000 0.866 212 L CB -0.348 41.389 42.059 -0.537 0.000 1.047 212 L HN 0.252 nan 8.230 nan 0.000 0.468 213 L N 1.440 122.560 121.223 -0.172 0.000 2.021 213 L HA -0.167 4.174 4.340 0.001 0.000 0.215 213 L C -0.466 176.353 176.870 -0.084 0.000 1.074 213 L CA 2.431 57.204 54.840 -0.112 0.000 0.760 213 L CB -1.451 40.572 42.059 -0.060 0.000 0.889 213 L HN 0.097 nan 8.230 nan 0.000 0.433 214 P HA -0.213 nan 4.420 nan 0.000 0.213 214 P C 2.089 179.440 177.300 0.085 0.000 1.176 214 P CA 2.435 65.597 63.100 0.103 0.000 0.919 214 P CB -0.358 31.483 31.700 0.235 0.000 0.791 215 V N -1.798 117.923 119.914 -0.323 0.000 2.343 215 V HA -0.270 3.850 4.120 0.001 0.000 0.247 215 V C 2.143 178.109 176.094 -0.215 0.000 1.051 215 V CA 1.966 63.956 62.300 -0.517 0.000 1.036 215 V CB -1.210 30.016 31.823 -0.995 0.000 0.654 215 V HN -0.027 nan 8.190 nan 0.000 0.451 216 M N -0.412 119.059 119.600 -0.215 0.000 2.065 216 M HA -0.259 4.221 4.480 0.001 0.000 0.259 216 M C 2.419 178.667 176.300 -0.086 0.000 1.069 216 M CA 2.810 58.020 55.300 -0.150 0.000 1.110 216 M CB -0.468 32.038 32.600 -0.157 0.000 1.328 216 M HN 0.439 nan 8.290 nan 0.000 0.405 217 Q N -0.691 119.062 119.800 -0.078 0.000 1.998 217 Q HA -0.272 4.069 4.340 0.001 0.000 0.209 217 Q C 1.820 177.775 176.000 -0.076 0.000 1.002 217 Q CA 2.435 58.182 55.803 -0.094 0.000 0.858 217 Q CB -0.527 28.125 28.738 -0.144 0.000 0.932 217 Q HN 0.602 nan 8.270 nan 0.000 0.416 218 H N 0.163 119.234 119.070 0.002 0.000 2.289 218 H HA -0.207 4.349 4.556 0.001 0.000 0.294 218 H C 2.068 177.390 175.328 -0.011 0.000 1.095 218 H CA 1.793 57.859 56.048 0.029 0.000 1.256 218 H CB -0.323 29.501 29.762 0.103 0.000 1.359 218 H HN 0.142 nan 8.280 nan 0.000 0.487 219 L N -0.114 121.155 121.223 0.076 0.000 1.941 219 L HA -0.349 3.992 4.340 0.001 0.000 0.224 219 L C 2.825 179.673 176.870 -0.036 0.000 1.081 219 L CA 1.277 56.105 54.840 -0.020 0.000 0.784 219 L CB -0.811 41.198 42.059 -0.083 0.000 0.894 219 L HN 0.437 nan 8.230 nan 0.000 0.436 220 A N 0.254 123.046 122.820 -0.046 0.000 1.894 220 A HA -0.410 3.910 4.320 0.001 0.000 0.220 220 A C 2.281 179.853 177.584 -0.020 0.000 1.237 220 A CA 2.941 54.954 52.037 -0.039 0.000 0.660 220 A CB -0.956 18.020 19.000 -0.040 0.000 0.835 220 A HN 0.544 nan 8.150 nan 0.000 0.461 221 K N -0.370 120.024 120.400 -0.010 0.000 2.077 221 K HA -0.298 4.023 4.320 0.001 0.000 0.213 221 K C 1.719 178.333 176.600 0.024 0.000 1.051 221 K CA 2.269 58.561 56.287 0.007 0.000 0.929 221 K CB -0.431 32.077 32.500 0.012 0.000 0.715 221 K HN 0.603 nan 8.250 nan 0.000 0.451 222 N N -0.081 118.634 118.700 0.025 0.000 2.106 222 N HA -0.116 4.625 4.740 0.001 0.000 0.188 222 N C 1.712 177.224 175.510 0.003 0.000 1.029 222 N CA 1.616 54.679 53.050 0.022 0.000 0.848 222 N CB -0.063 38.432 38.487 0.013 0.000 1.007 222 N HN -0.016 nan 8.380 nan 0.000 0.423 223 V N 0.401 120.293 119.914 -0.036 0.000 2.317 223 V HA -0.239 3.882 4.120 0.001 0.000 0.251 223 V C 2.180 178.292 176.094 0.030 0.000 1.065 223 V CA 1.386 63.676 62.300 -0.016 0.000 1.049 223 V CB -0.758 31.042 31.823 -0.038 0.000 0.651 223 V HN 0.155 nan 8.190 nan 0.000 0.450 224 V N -0.561 119.364 119.914 0.018 0.000 2.220 224 V HA -0.341 3.780 4.120 0.001 0.000 0.246 224 V C 2.506 178.620 176.094 0.034 0.000 1.049 224 V CA 2.642 64.956 62.300 0.024 0.000 1.003 224 V CB -0.523 31.308 31.823 0.014 0.000 0.634 224 V HN 0.429 nan 8.190 nan 0.000 0.444 225 M N -0.969 118.652 119.600 0.035 0.000 2.089 225 M HA -0.238 4.243 4.480 0.001 0.000 0.257 225 M C 2.235 178.564 176.300 0.047 0.000 1.071 225 M CA 1.903 57.227 55.300 0.040 0.000 1.096 225 M CB -0.780 31.850 32.600 0.050 0.000 1.330 225 M HN 0.301 nan 8.290 nan 0.000 0.403 226 V N 0.477 120.429 119.914 0.063 0.000 2.307 226 V HA -0.220 3.901 4.120 0.001 0.000 0.245 226 V C 1.167 177.306 176.094 0.076 0.000 1.045 226 V CA 1.664 64.014 62.300 0.083 0.000 1.024 226 V CB -0.666 31.231 31.823 0.123 0.000 0.651 226 V HN 0.455 nan 8.190 nan 0.000 0.449 227 N N 0.264 119.009 118.700 0.074 0.000 2.586 227 N HA -0.040 4.701 4.740 0.001 0.000 0.206 227 N C 0.862 176.398 175.510 0.043 0.000 1.377 227 N CA 0.801 53.889 53.050 0.063 0.000 0.871 227 N CB -0.052 38.472 38.487 0.062 0.000 1.107 227 N HN 0.863 nan 8.380 nan 0.000 0.462 228 Q N -4.774 115.048 119.800 0.038 0.000 7.941 228 Q HA -0.079 4.261 4.340 0.001 0.000 0.369 228 Q C 1.124 177.136 176.000 0.021 0.000 0.942 228 Q CA 0.093 55.912 55.803 0.026 0.000 0.542 228 Q CB -0.674 28.077 28.738 0.022 0.000 0.165 228 Q HN 0.033 nan 8.270 nan 0.000 0.898 229 G N 2.515 111.327 108.800 0.019 0.000 1.967 229 G HA2 -0.001 3.960 3.960 0.001 0.000 1.010 229 G HA3 -0.001 3.960 3.960 0.001 0.000 1.010 229 G C 0.632 175.535 174.900 0.006 0.000 1.140 229 G CA 0.882 45.990 45.100 0.013 0.000 1.465 229 G HN 0.220 nan 8.290 nan 0.000 0.792 230 L N -0.322 120.901 121.223 -0.001 0.000 2.563 230 L HA 0.271 4.611 4.340 0.001 0.000 0.150 230 L C 1.619 178.467 176.870 -0.038 0.000 1.484 230 L CA 1.755 56.582 54.840 -0.023 0.000 3.029 230 L CB -1.380 40.663 42.059 -0.027 0.000 2.995 230 L HN 1.040 nan 8.230 nan 0.000 0.944 231 T N 0.167 114.670 114.554 -0.084 0.000 3.318 231 T HA -0.171 4.180 4.350 0.001 0.000 0.428 231 T C 0.843 175.440 174.700 -0.172 0.000 0.768 231 T CA 0.885 62.902 62.100 -0.139 0.000 2.218 231 T CB -1.386 67.494 68.868 0.019 0.000 1.689 231 T HN 0.523 nan 8.240 nan 0.000 0.671 232 K N 0.255 120.478 120.400 -0.296 0.000 2.520 232 K HA -0.105 4.216 4.320 0.001 0.000 0.197 232 K C 0.906 177.443 176.600 -0.104 0.000 1.043 232 K CA 0.758 56.938 56.287 -0.179 0.000 0.944 232 K CB -0.022 32.386 32.500 -0.153 0.000 0.770 232 K HN 0.706 nan 8.250 nan 0.000 0.480 233 H N 0.418 119.527 119.070 0.064 0.000 3.195 233 H HA 0.047 4.604 4.556 0.001 0.000 0.241 233 H C 0.725 176.101 175.328 0.080 0.000 1.823 233 H CA 0.264 56.358 56.048 0.076 0.000 1.466 233 H CB 0.075 29.885 29.762 0.079 0.000 1.819 233 H HN 0.056 nan 8.280 nan 0.000 0.575 234 M N 0.711 120.401 119.600 0.151 0.000 2.428 234 M HA -0.036 4.445 4.480 0.001 0.000 0.239 234 M C 2.055 178.430 176.300 0.124 0.000 1.121 234 M CA 0.284 55.657 55.300 0.121 0.000 1.019 234 M CB -0.188 32.460 32.600 0.080 0.000 1.485 234 M HN 0.409 nan 8.290 nan 0.000 0.484 235 T N -1.199 113.433 114.554 0.129 0.000 2.867 235 T HA -0.039 4.311 4.350 0.001 0.000 0.268 235 T C 1.732 176.502 174.700 0.117 0.000 1.057 235 T CA 1.178 63.338 62.100 0.100 0.000 1.136 235 T CB -0.170 68.745 68.868 0.078 0.000 0.874 235 T HN 0.125 nan 8.240 nan 0.000 0.466 236 V N 1.803 121.815 119.914 0.163 0.000 2.307 236 V HA -0.070 4.050 4.120 0.001 0.000 0.245 236 V C 2.796 179.081 176.094 0.319 0.000 1.045 236 V CA 2.154 64.600 62.300 0.242 0.000 1.024 236 V CB -0.707 31.268 31.823 0.254 0.000 0.651 236 V HN 0.599 nan 8.190 nan 0.000 0.449 237 K N 0.817 121.390 120.400 0.287 0.000 2.074 237 K HA -0.270 4.050 4.320 0.001 0.000 0.209 237 K C 1.953 178.612 176.600 0.099 0.000 1.048 237 K CA 2.229 58.655 56.287 0.231 0.000 0.926 237 K CB -0.515 32.102 32.500 0.195 0.000 0.713 237 K HN 0.603 nan 8.250 nan 0.000 0.444 238 N N 1.765 120.521 118.700 0.093 0.000 2.142 238 N HA -0.187 4.554 4.740 0.001 0.000 0.186 238 N C 1.908 177.429 175.510 0.018 0.000 1.023 238 N CA 1.509 54.585 53.050 0.044 0.000 0.852 238 N CB -0.495 38.016 38.487 0.040 0.000 0.998 238 N HN 0.306 nan 8.380 nan 0.000 0.424 239 K N -0.683 119.731 120.400 0.024 0.000 2.020 239 K HA -0.167 4.153 4.320 0.001 0.000 0.212 239 K C 0.871 177.384 176.600 -0.145 0.000 1.050 239 K CA 1.839 58.081 56.287 -0.075 0.000 0.929 239 K CB -0.416 32.007 32.500 -0.128 0.000 0.714 239 K HN 0.628 nan 8.250 nan 0.000 0.443 240 Y N -0.357 119.904 120.300 -0.065 0.000 2.502 240 Y HA 0.100 4.650 4.550 0.001 0.000 0.295 240 Y C 1.689 177.492 175.900 -0.162 0.000 1.193 240 Y CA 0.363 58.361 58.100 -0.171 0.000 1.295 240 Y CB 0.218 38.378 38.460 -0.500 0.000 1.059 240 Y HN 0.187 nan 8.280 nan 0.000 0.514 241 A N -0.593 122.216 122.820 -0.019 0.000 2.195 241 A HA 0.046 4.367 4.320 0.001 0.000 0.210 241 A C 1.546 179.123 177.584 -0.012 0.000 1.165 241 A CA 0.618 52.638 52.037 -0.027 0.000 0.806 241 A CB -0.651 18.337 19.000 -0.021 0.000 0.847 241 A HN 0.304 nan 8.150 nan 0.000 0.482 242 T N -3.849 110.698 114.554 -0.011 0.000 2.770 242 T HA 0.317 4.667 4.350 0.001 0.000 0.281 242 T C 1.191 175.864 174.700 -0.046 0.000 0.981 242 T CA 0.408 62.486 62.100 -0.037 0.000 0.955 242 T CB 1.149 69.976 68.868 -0.069 0.000 1.060 242 T HN 0.010 nan 8.240 nan 0.000 0.531 243 S N -0.101 115.554 115.700 -0.074 0.000 2.357 243 S HA -0.069 4.401 4.470 0.001 0.000 0.221 243 S C 1.943 176.465 174.600 -0.131 0.000 1.031 243 S CA 1.269 59.426 58.200 -0.071 0.000 0.982 243 S CB -0.805 62.359 63.200 -0.059 0.000 0.853 243 S HN 0.860 nan 8.310 nan 0.000 0.458 244 K N 1.043 121.295 120.400 -0.246 0.000 2.334 244 K HA -0.189 4.132 4.320 0.001 0.000 0.204 244 K C 0.639 176.903 176.600 -0.560 0.000 1.043 244 K CA 1.921 57.942 56.287 -0.443 0.000 0.933 244 K CB -0.438 31.679 32.500 -0.638 0.000 0.734 244 K HN 0.531 nan 8.250 nan 0.000 0.479 245 H N -1.807 117.239 119.070 -0.041 0.000 2.649 245 H HA 0.406 4.963 4.556 0.001 0.000 0.258 245 H C 0.018 175.365 175.328 0.032 0.000 1.165 245 H CA 0.206 56.262 56.048 0.012 0.000 1.006 245 H CB 0.394 30.148 29.762 -0.013 0.000 1.743 245 H HN 0.241 nan 8.280 nan 0.000 0.609 246 A N 1.107 123.971 122.820 0.073 0.000 2.791 246 A HA -0.239 4.082 4.320 0.001 0.000 0.292 246 A C 1.568 179.180 177.584 0.047 0.000 1.487 246 A CA 1.558 53.626 52.037 0.053 0.000 0.760 246 A CB -2.811 16.229 19.000 0.068 0.000 1.031 246 A HN 0.823 nan 8.150 nan 0.000 0.503 247 K N -1.332 119.089 120.400 0.035 0.000 3.139 247 K HA -0.249 4.071 4.320 0.001 0.000 0.261 247 K C 0.888 177.488 176.600 -0.000 0.000 0.895 247 K CA 1.818 58.112 56.287 0.011 0.000 0.664 247 K CB -2.335 30.165 32.500 0.000 0.000 1.388 247 K HN 1.751 nan 8.250 nan 0.000 0.472 248 I N 0.647 121.227 120.570 0.018 0.000 2.830 248 I HA -0.118 4.053 4.170 0.001 0.000 0.263 248 I C 2.207 178.267 176.117 -0.095 0.000 1.230 248 I CA 2.043 63.344 61.300 0.002 0.000 1.480 248 I CB -0.614 37.422 38.000 0.059 0.000 1.095 248 I HN 0.758 nan 8.210 nan 0.000 0.455 249 S N -0.833 114.703 115.700 -0.274 0.000 2.522 249 S HA -0.057 4.413 4.470 0.001 0.000 0.227 249 S C 1.445 175.972 174.600 -0.121 0.000 0.986 249 S CA 0.729 58.641 58.200 -0.480 0.000 0.929 249 S CB -0.788 61.938 63.200 -0.790 0.000 0.769 249 S HN 0.561 nan 8.310 nan 0.000 0.529 250 T N 0.416 114.932 114.554 -0.064 0.000 3.275 250 T HA 0.508 4.858 4.350 0.001 0.000 0.265 250 T C 0.272 174.975 174.700 0.005 0.000 0.978 250 T CA -0.732 61.360 62.100 -0.014 0.000 0.923 250 T CB -0.664 68.198 68.868 -0.011 0.000 1.126 250 T HN 0.267 nan 8.240 nan 0.000 0.538 251 L N 1.092 122.324 121.223 0.016 0.000 2.470 251 L HA 0.339 4.679 4.340 0.001 0.000 0.243 251 L C -0.760 176.126 176.870 0.026 0.000 1.227 251 L CA -2.236 52.618 54.840 0.023 0.000 0.824 251 L CB -0.041 42.037 42.059 0.031 0.000 1.175 251 L HN 0.004 nan 8.230 nan 0.000 0.503 252 P HA -0.143 nan 4.420 nan 0.000 0.236 252 P C 0.864 178.181 177.300 0.028 0.000 1.172 252 P CA 0.431 63.545 63.100 0.022 0.000 0.759 252 P CB 0.210 31.921 31.700 0.017 0.000 0.843 253 Q N 0.602 120.425 119.800 0.039 0.000 2.483 253 Q HA -0.249 4.091 4.340 0.001 0.000 0.229 253 Q C 1.642 177.666 176.000 0.040 0.000 1.113 253 Q CA 1.965 57.799 55.803 0.052 0.000 1.004 253 Q CB -1.709 27.083 28.738 0.090 0.000 1.033 253 Q HN 0.257 nan 8.270 nan 0.000 0.534 254 L N 1.718 122.965 121.223 0.039 0.000 2.922 254 L HA -0.130 4.210 4.340 0.001 0.000 0.255 254 L C 0.072 176.953 176.870 0.018 0.000 1.165 254 L CA 0.293 55.149 54.840 0.027 0.000 0.875 254 L CB -0.982 41.093 42.059 0.026 0.000 1.075 254 L HN 0.388 nan 8.230 nan 0.000 0.453 255 N N 0.766 119.477 118.700 0.018 0.000 2.891 255 N HA -0.171 4.570 4.740 0.001 0.000 0.327 255 N C 1.261 176.775 175.510 0.007 0.000 1.190 255 N CA 0.868 53.925 53.050 0.012 0.000 1.160 255 N CB -0.032 38.462 38.487 0.011 0.000 1.404 255 N HN 0.374 nan 8.380 nan 0.000 0.553 256 S N 0.163 115.867 115.700 0.007 0.000 2.675 256 S HA -0.364 4.107 4.470 0.001 0.000 0.258 256 S C 0.860 175.460 174.600 0.000 0.000 1.282 256 S CA 1.592 59.794 58.200 0.003 0.000 1.471 256 S CB -1.634 61.566 63.200 0.000 0.000 1.848 256 S HN 1.093 nan 8.310 nan 0.000 0.655 257 A N 1.030 123.851 122.820 0.002 0.000 2.446 257 A HA -0.214 4.106 4.320 0.001 0.000 0.293 257 A C 1.416 178.993 177.584 -0.012 0.000 1.447 257 A CA 1.758 53.792 52.037 -0.004 0.000 0.807 257 A CB -2.458 16.541 19.000 -0.002 0.000 1.038 257 A HN 1.723 nan 8.150 nan 0.000 0.396 258 L N -3.916 117.300 121.223 -0.011 0.000 4.947 258 L HA -0.393 3.948 4.340 0.001 0.000 0.453 258 L C 1.089 177.950 176.870 -0.015 0.000 0.993 258 L CA 1.108 55.940 54.840 -0.013 0.000 0.831 258 L CB -2.031 40.019 42.059 -0.016 0.000 1.437 258 L HN 1.116 nan 8.230 nan 0.000 1.039 259 V N -0.796 119.108 119.914 -0.018 0.000 3.619 259 V HA -0.286 3.835 4.120 0.001 0.000 0.515 259 V C 0.048 176.127 176.094 -0.024 0.000 0.682 259 V CA 1.546 63.835 62.300 -0.019 0.000 2.068 259 V CB -0.580 31.236 31.823 -0.011 0.000 2.485 259 V HN 0.670 nan 8.190 nan 0.000 0.512 260 Q N 2.100 121.881 119.800 -0.033 0.000 2.878 260 Q HA 0.849 5.189 4.340 0.001 0.000 0.341 260 Q C -0.275 175.697 176.000 -0.047 0.000 0.824 260 Q CA -0.063 55.717 55.803 -0.038 0.000 0.811 260 Q CB 1.020 29.730 28.738 -0.047 0.000 1.364 260 Q HN 1.103 nan 8.270 nan 0.000 0.514 261 D N 0.000 120.368 120.400 -0.053 0.000 6.856 261 D HA 0.000 4.641 4.640 0.001 0.000 0.175 261 D CA 0.000 53.964 54.000 -0.060 0.000 0.868 261 D CB 0.000 40.777 40.800 -0.039 0.000 0.688 261 D HN 0.000 nan 8.370 nan 0.000 0.683