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 2eyr_1_A DATA FIRST_RESID 1 DATA SEQUENCE NQVEQSPQSL IILEGKNCTL QcNYTVSPFS NLRWYKQDTG RGPVSLTIMT DATA SEQUENCE FSENTKSNGR XYTATLDADT KQSSLHITAS QLSDSASYIc VVSDRGSTLG DATA SEQUENCE XXRLYFGRGT QLTVWPDIQN PDPAVYQLRD SKSSDKSVcL FTDFDSQTNV DATA SEQUENCE SQSKDSDVYI TDKCVLDMRS MDFKSNSAVA WSNKSDFAcA NAFNNSIIPE DATA SEQUENCE DTFFP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.522 175.510 0.020 0.000 1.280 1 N CA 0.000 53.076 53.050 0.043 0.000 0.885 1 N CB 0.000 38.517 38.487 0.049 0.000 1.341 2 Q N 0.252 120.057 119.800 0.009 0.000 2.311 2 Q HA 0.141 4.481 4.340 -0.001 0.000 0.203 2 Q C 0.109 176.106 176.000 -0.005 0.000 0.954 2 Q CA 0.838 56.611 55.803 -0.050 0.000 0.885 2 Q CB 0.776 29.386 28.738 -0.213 0.000 0.963 2 Q HN 0.330 nan 8.270 nan 0.000 0.471 3 V N 1.804 121.733 119.914 0.025 0.000 2.409 3 V HA 0.272 4.391 4.120 -0.001 0.000 0.291 3 V C -0.424 175.681 176.094 0.018 0.000 1.020 3 V CA -0.513 61.805 62.300 0.029 0.000 0.848 3 V CB 1.792 33.614 31.823 -0.001 0.000 0.990 3 V HN 0.062 nan 8.190 nan 0.000 0.430 4 E N 3.466 123.676 120.200 0.016 0.000 2.238 4 E HA 0.628 4.977 4.350 -0.001 0.000 0.267 4 E C -1.123 175.491 176.600 0.023 0.000 0.887 4 E CA -0.739 55.671 56.400 0.017 0.000 0.769 4 E CB 2.655 32.363 29.700 0.013 0.000 1.187 4 E HN 0.649 nan 8.360 nan 0.000 0.416 5 Q N 0.879 120.703 119.800 0.039 0.000 2.413 5 Q HA 0.617 4.956 4.340 -0.001 0.000 0.276 5 Q C -1.228 174.825 176.000 0.088 0.000 1.099 5 Q CA -0.793 55.056 55.803 0.076 0.000 0.814 5 Q CB 2.643 31.431 28.738 0.084 0.000 1.379 5 Q HN 0.343 nan 8.270 nan 0.000 0.436 6 S N 1.263 117.032 115.700 0.116 0.000 2.540 6 S HA 0.636 5.105 4.470 -0.001 0.000 0.275 6 S C -2.644 172.013 174.600 0.096 0.000 1.123 6 S CA -1.402 56.851 58.200 0.087 0.000 0.907 6 S CB 1.421 64.659 63.200 0.063 0.000 1.081 6 S HN 0.350 nan 8.310 nan 0.000 0.476 7 P HA 0.251 nan 4.420 nan 0.000 0.277 7 P C 0.256 177.594 177.300 0.064 0.000 1.276 7 P CA -0.191 62.939 63.100 0.050 0.000 0.788 7 P CB 0.498 32.214 31.700 0.027 0.000 1.114 8 Q N -0.687 119.143 119.800 0.051 0.000 2.123 8 Q HA 0.017 4.356 4.340 -0.001 0.000 0.199 8 Q C 0.826 176.862 176.000 0.060 0.000 0.966 8 Q CA 1.375 57.212 55.803 0.056 0.000 0.845 8 Q CB -0.323 28.441 28.738 0.043 0.000 0.907 8 Q HN 0.696 nan 8.270 nan 0.000 0.439 9 S N -1.006 114.720 115.700 0.043 0.000 2.567 9 S HA 0.693 5.162 4.470 -0.001 0.000 0.270 9 S C -1.029 173.573 174.600 0.003 0.000 1.152 9 S CA -1.097 57.125 58.200 0.036 0.000 0.835 9 S CB 1.344 64.564 63.200 0.033 0.000 1.115 9 S HN 0.249 nan 8.310 nan 0.000 0.459 10 L N -1.129 120.081 121.223 -0.022 0.000 2.582 10 L HA 0.814 5.153 4.340 -0.001 0.000 0.257 10 L C -2.025 174.761 176.870 -0.140 0.000 0.974 10 L CA -1.248 53.549 54.840 -0.073 0.000 0.851 10 L CB 1.443 43.466 42.059 -0.059 0.000 1.424 10 L HN 0.773 nan 8.230 nan 0.000 0.412 11 I N 3.400 123.827 120.570 -0.238 0.000 2.406 11 I HA 0.588 4.757 4.170 -0.001 0.000 0.290 11 I C -0.293 175.598 176.117 -0.377 0.000 0.999 11 I CA -0.610 60.430 61.300 -0.432 0.000 1.124 11 I CB 1.945 39.472 38.000 -0.788 0.000 1.289 11 I HN 0.658 nan 8.210 nan 0.000 0.441 12 I N 3.709 124.092 120.570 -0.311 0.000 3.002 12 I HA 0.589 4.758 4.170 -0.001 0.000 0.310 12 I C -1.247 174.807 176.117 -0.105 0.000 1.087 12 I CA -1.039 60.153 61.300 -0.181 0.000 1.017 12 I CB 2.019 39.950 38.000 -0.116 0.000 1.226 12 I HN 0.354 nan 8.210 nan 0.000 0.443 13 L N 2.440 123.654 121.223 -0.016 0.000 2.375 13 L HA 0.342 4.682 4.340 -0.001 0.000 0.271 13 L C 0.381 177.268 176.870 0.029 0.000 1.107 13 L CA -0.597 54.283 54.840 0.068 0.000 0.806 13 L CB 1.193 43.303 42.059 0.085 0.000 1.146 13 L HN 0.741 nan 8.230 nan 0.000 0.447 14 E N 1.253 121.481 120.200 0.046 0.000 2.442 14 E HA 0.221 4.570 4.350 -0.001 0.000 0.262 14 E C 0.869 177.466 176.600 -0.005 0.000 1.004 14 E CA 0.271 56.678 56.400 0.012 0.000 0.928 14 E CB 0.380 30.090 29.700 0.015 0.000 0.937 14 E HN 0.802 nan 8.360 nan 0.000 0.446 15 G N 2.384 111.169 108.800 -0.025 0.000 2.217 15 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.246 15 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.246 15 G C 0.034 174.911 174.900 -0.038 0.000 0.990 15 G CA 0.309 45.391 45.100 -0.030 0.000 0.627 15 G HN 0.510 nan 8.290 nan 0.000 0.522 16 K N 0.558 120.931 120.400 -0.045 0.000 2.123 16 K HA 0.492 4.812 4.320 -0.001 0.000 0.248 16 K C -0.251 176.292 176.600 -0.095 0.000 0.969 16 K CA -0.924 55.331 56.287 -0.053 0.000 0.882 16 K CB 0.618 33.094 32.500 -0.040 0.000 1.080 16 K HN 0.124 nan 8.250 nan 0.000 0.441 17 N N 0.682 119.326 118.700 -0.093 0.000 2.515 17 N HA 0.296 5.036 4.740 -0.001 0.000 0.279 17 N C -0.436 174.971 175.510 -0.171 0.000 1.164 17 N CA -0.470 52.474 53.050 -0.178 0.000 0.982 17 N CB 0.822 39.270 38.487 -0.066 0.000 1.170 17 N HN 0.660 nan 8.380 nan 0.000 0.474 18 C N -1.611 117.511 119.300 -0.298 0.000 3.086 18 C HA 0.780 5.239 4.460 -0.001 0.000 0.311 18 C C -0.570 174.299 174.990 -0.201 0.000 1.260 18 C CA -0.762 58.142 59.018 -0.190 0.000 1.426 18 C CB 1.098 28.736 27.740 -0.170 0.000 1.826 18 C HN 0.612 nan 8.230 nan 0.000 0.474 19 T N 3.219 117.733 114.554 -0.066 0.000 2.824 19 T HA 0.662 5.012 4.350 -0.001 0.000 0.282 19 T C -0.523 174.126 174.700 -0.085 0.000 0.993 19 T CA -0.350 61.731 62.100 -0.032 0.000 0.967 19 T CB 1.117 70.027 68.868 0.071 0.000 0.960 19 T HN 0.705 nan 8.240 nan 0.000 0.441 20 L N 2.659 123.785 121.223 -0.162 0.000 2.334 20 L HA 0.588 4.927 4.340 -0.001 0.000 0.276 20 L C 0.067 176.964 176.870 0.045 0.000 1.014 20 L CA -1.194 53.597 54.840 -0.081 0.000 0.815 20 L CB 1.344 43.316 42.059 -0.147 0.000 1.268 20 L HN 0.351 nan 8.230 nan 0.000 0.428 21 Q N 1.276 121.195 119.800 0.199 0.000 2.257 21 Q HA 0.513 4.852 4.340 -0.001 0.000 0.262 21 Q C -1.028 175.205 176.000 0.389 0.000 0.997 21 Q CA -0.410 55.548 55.803 0.259 0.000 0.873 21 Q CB 2.966 31.784 28.738 0.134 0.000 1.312 21 Q HN 0.719 nan 8.270 nan 0.000 0.450 22 c N 2.471 121.269 118.600 0.330 0.000 2.701 22 c HA 0.549 5.118 4.570 -0.001 0.000 0.336 22 c C -1.437 172.723 174.090 0.116 0.000 1.123 22 c CA -0.443 55.984 56.329 0.163 0.000 1.326 22 c CB 0.770 43.270 42.510 -0.018 0.000 1.833 22 c HN 0.791 nan 8.230 nan 0.000 0.473 23 N N 3.664 122.398 118.700 0.057 0.000 2.296 23 N HA 0.582 5.321 4.740 -0.001 0.000 0.294 23 N C -1.625 173.891 175.510 0.011 0.000 1.033 23 N CA -0.172 52.864 53.050 -0.022 0.000 0.839 23 N CB 2.178 40.632 38.487 -0.055 0.000 1.395 23 N HN 0.824 nan 8.380 nan 0.000 0.479 24 Y N -1.899 118.335 120.300 -0.109 0.000 2.576 24 Y HA 0.580 5.130 4.550 -0.001 0.000 0.346 24 Y C 0.701 176.525 175.900 -0.125 0.000 1.018 24 Y CA -0.939 57.088 58.100 -0.121 0.000 1.050 24 Y CB 1.116 39.496 38.460 -0.132 0.000 1.280 24 Y HN 0.390 nan 8.280 nan 0.000 0.474 25 T N -1.872 112.694 114.554 0.020 0.000 3.145 25 T HA 0.246 4.595 4.350 -0.001 0.000 0.281 25 T C -0.250 174.456 174.700 0.010 0.000 1.003 25 T CA -0.180 61.893 62.100 -0.045 0.000 0.901 25 T CB -0.554 68.274 68.868 -0.067 0.000 1.112 25 T HN 0.442 nan 8.240 nan 0.000 0.535 26 V N 2.497 122.477 119.914 0.110 0.000 2.493 26 V HA 0.364 4.483 4.120 -0.001 0.000 0.292 26 V C 0.464 176.602 176.094 0.073 0.000 1.016 26 V CA 0.124 62.401 62.300 -0.038 0.000 1.097 26 V CB 0.634 32.381 31.823 -0.126 0.000 0.947 26 V HN 0.535 nan 8.190 nan 0.000 0.479 27 S N 6.248 121.945 115.700 -0.005 0.000 2.557 27 S HA 0.703 5.172 4.470 -0.001 0.000 0.291 27 S C -2.087 172.524 174.600 0.019 0.000 1.116 27 S CA -1.068 57.151 58.200 0.031 0.000 0.992 27 S CB 1.727 64.932 63.200 0.007 0.000 1.028 27 S HN 0.763 nan 8.310 nan 0.000 0.484 28 P HA 0.415 nan 4.420 nan 0.000 0.279 28 P C -1.241 176.122 177.300 0.105 0.000 1.282 28 P CA -0.493 62.632 63.100 0.040 0.000 0.788 28 P CB 0.366 32.058 31.700 -0.014 0.000 1.139 29 F N -0.354 119.553 119.950 -0.072 0.000 2.482 29 F HA 0.444 4.970 4.527 -0.001 0.000 0.331 29 F C 1.018 176.773 175.800 -0.075 0.000 1.115 29 F CA -0.163 57.803 58.000 -0.056 0.000 0.955 29 F CB 2.011 41.032 39.000 0.035 0.000 1.136 29 F HN 0.275 nan 8.300 nan 0.000 0.452 30 S N 3.539 118.776 115.700 -0.772 0.000 2.979 30 S HA 0.272 4.741 4.470 -0.001 0.000 0.243 30 S C -0.394 173.787 174.600 -0.699 0.000 1.036 30 S CA 0.532 58.449 58.200 -0.471 0.000 0.846 30 S CB -0.238 62.834 63.200 -0.215 0.000 0.806 30 S HN 0.834 nan 8.310 nan 0.000 0.568 31 N N 0.279 118.444 118.700 -0.892 0.000 2.610 31 N HA 0.537 5.276 4.740 -0.001 0.000 0.264 31 N C -1.618 173.676 175.510 -0.359 0.000 1.348 31 N CA -0.923 51.782 53.050 -0.575 0.000 0.819 31 N CB 1.228 39.588 38.487 -0.212 0.000 1.521 31 N HN 0.245 nan 8.380 nan 0.000 0.497 32 L N 0.240 121.465 121.223 0.003 0.000 2.386 32 L HA 0.649 4.988 4.340 -0.001 0.000 0.271 32 L C -1.151 175.711 176.870 -0.013 0.000 0.993 32 L CA -0.460 54.400 54.840 0.033 0.000 0.819 32 L CB 1.500 43.672 42.059 0.189 0.000 1.294 32 L HN 0.882 nan 8.230 nan 0.000 0.414 33 R N 3.433 123.842 120.500 -0.152 0.000 2.807 33 R HA 0.550 4.889 4.340 -0.001 0.000 0.276 33 R C -1.784 174.407 176.300 -0.183 0.000 0.979 33 R CA -0.623 55.452 56.100 -0.041 0.000 0.928 33 R CB 1.845 32.176 30.300 0.051 0.000 1.191 33 R HN 0.534 nan 8.270 nan 0.000 0.471 34 W N 1.412 122.781 121.300 0.115 0.000 2.532 34 W HA 0.399 5.058 4.660 -0.002 0.000 0.321 34 W C -0.879 175.835 176.519 0.326 0.000 1.037 34 W CA -0.364 57.062 57.345 0.135 0.000 1.220 34 W CB 1.217 30.734 29.460 0.094 0.000 1.361 34 W HN 0.344 nan 8.180 nan 0.000 0.468 35 Y N 2.344 122.743 120.300 0.164 0.000 2.409 35 Y HA 0.383 4.933 4.550 -0.001 0.000 0.339 35 Y C 0.057 175.977 175.900 0.034 0.000 1.033 35 Y CA -2.464 55.671 58.100 0.059 0.000 1.094 35 Y CB 1.825 40.289 38.460 0.006 0.000 1.210 35 Y HN 0.224 nan 8.280 nan 0.000 0.456 36 K N 2.905 123.315 120.400 0.015 0.000 2.265 36 K HA 0.326 4.646 4.320 -0.001 0.000 0.267 36 K C -1.033 175.471 176.600 -0.161 0.000 0.994 36 K CA -0.539 55.600 56.287 -0.246 0.000 0.860 36 K CB 0.885 33.208 32.500 -0.296 0.000 1.099 36 K HN 0.817 nan 8.250 nan 0.000 0.448 37 Q N 4.479 124.168 119.800 -0.185 0.000 2.363 37 Q HA 0.157 4.497 4.340 -0.001 0.000 0.265 37 Q C -1.117 174.829 176.000 -0.090 0.000 1.032 37 Q CA -0.771 54.985 55.803 -0.078 0.000 0.746 37 Q CB 1.126 29.869 28.738 0.010 0.000 1.237 37 Q HN 0.617 nan 8.270 nan 0.000 0.475 38 D N 2.149 122.511 120.400 -0.063 0.000 2.357 38 D HA 0.067 4.707 4.640 -0.001 0.000 0.242 38 D C -0.256 176.040 176.300 -0.007 0.000 1.153 38 D CA 0.291 54.272 54.000 -0.032 0.000 0.918 38 D CB 1.103 41.893 40.800 -0.016 0.000 1.181 38 D HN 0.450 nan 8.370 nan 0.000 0.435 39 T N 0.632 115.191 114.554 0.008 0.000 2.871 39 T HA 0.349 4.699 4.350 -0.001 0.000 0.296 39 T C 1.295 176.005 174.700 0.017 0.000 0.998 39 T CA 0.658 62.769 62.100 0.019 0.000 1.162 39 T CB 0.460 69.347 68.868 0.031 0.000 0.947 39 T HN 0.596 nan 8.240 nan 0.000 0.536 40 G N 3.055 111.865 108.800 0.017 0.000 2.143 40 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.248 40 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.248 40 G C 0.136 175.041 174.900 0.009 0.000 0.991 40 G CA 0.126 45.234 45.100 0.014 0.000 0.689 40 G HN 0.727 nan 8.290 nan 0.000 0.522 41 R N -0.812 119.692 120.500 0.007 0.000 2.867 41 R HA 0.621 4.961 4.340 -0.001 0.000 0.268 41 R C 0.791 177.094 176.300 0.005 0.000 1.014 41 R CA -0.216 55.885 56.100 0.002 0.000 0.946 41 R CB 1.297 31.596 30.300 -0.003 0.000 1.208 41 R HN 0.349 nan 8.270 nan 0.000 0.477 42 G N 1.597 110.399 108.800 0.002 0.000 2.569 42 G HA2 0.316 4.275 3.960 -0.001 0.000 0.249 42 G HA3 0.316 4.275 3.960 -0.001 0.000 0.249 42 G C -2.336 172.571 174.900 0.010 0.000 1.216 42 G CA -0.898 44.209 45.100 0.011 0.000 0.845 42 G HN 0.282 nan 8.290 nan 0.000 0.568 43 P HA 0.276 nan 4.420 nan 0.000 0.271 43 P C -0.543 176.692 177.300 -0.107 0.000 1.218 43 P CA -0.379 62.752 63.100 0.052 0.000 0.780 43 P CB 1.239 33.119 31.700 0.300 0.000 0.901 44 V N 2.021 121.834 119.914 -0.168 0.000 2.448 44 V HA 0.253 4.372 4.120 -0.001 0.000 0.295 44 V C 0.434 176.298 176.094 -0.384 0.000 1.025 44 V CA -0.556 61.598 62.300 -0.243 0.000 0.859 44 V CB 1.644 33.387 31.823 -0.133 0.000 0.988 44 V HN 0.544 nan 8.190 nan 0.000 0.431 45 S N 4.093 119.479 115.700 -0.522 0.000 2.516 45 S HA 0.341 4.810 4.470 -0.001 0.000 0.282 45 S C 0.806 175.315 174.600 -0.151 0.000 1.286 45 S CA -0.199 57.714 58.200 -0.478 0.000 1.066 45 S CB 0.211 63.186 63.200 -0.375 0.000 0.884 45 S HN 0.584 nan 8.310 nan 0.000 0.491 46 L N 3.666 124.879 121.223 -0.017 0.000 2.265 46 L HA 0.253 4.592 4.340 -0.001 0.000 0.195 46 L C 0.833 177.743 176.870 0.066 0.000 1.083 46 L CA 0.232 55.065 54.840 -0.012 0.000 0.798 46 L CB -0.239 41.764 42.059 -0.093 0.000 0.989 46 L HN 0.681 nan 8.230 nan 0.000 0.472 47 T N -1.178 113.470 114.554 0.157 0.000 2.921 47 T HA 0.646 4.995 4.350 -0.001 0.000 0.297 47 T C -0.741 174.073 174.700 0.189 0.000 1.013 47 T CA -0.397 61.803 62.100 0.167 0.000 0.990 47 T CB 2.049 71.035 68.868 0.196 0.000 1.023 47 T HN -0.051 nan 8.240 nan 0.000 0.447 48 I N 3.221 123.867 120.570 0.127 0.000 2.378 48 I HA 0.486 4.655 4.170 -0.001 0.000 0.291 48 I C -0.192 175.977 176.117 0.088 0.000 0.992 48 I CA -0.915 60.447 61.300 0.102 0.000 1.154 48 I CB 1.740 39.777 38.000 0.063 0.000 1.315 48 I HN 0.485 nan 8.210 nan 0.000 0.448 49 M N 5.587 125.247 119.600 0.100 0.000 2.197 49 M HA 0.343 4.822 4.480 -0.001 0.000 0.301 49 M C -0.067 176.278 176.300 0.075 0.000 0.987 49 M CA -0.678 54.684 55.300 0.104 0.000 0.921 49 M CB 2.281 34.987 32.600 0.176 0.000 1.569 49 M HN 0.631 nan 8.290 nan 0.000 0.431 50 T N -1.133 113.422 114.554 0.002 0.000 2.816 50 T HA 0.349 4.698 4.350 -0.001 0.000 0.282 50 T C 0.932 175.665 174.700 0.055 0.000 0.993 50 T CA -0.666 61.394 62.100 -0.066 0.000 0.994 50 T CB 0.419 69.143 68.868 -0.239 0.000 1.025 50 T HN 0.597 nan 8.240 nan 0.000 0.529 51 F N -0.358 119.672 119.950 0.133 0.000 2.373 51 F HA 0.064 4.590 4.527 -0.001 0.000 0.300 51 F C 2.080 177.979 175.800 0.165 0.000 1.080 51 F CA 0.488 58.665 58.000 0.295 0.000 1.417 51 F CB -1.207 37.989 39.000 0.326 0.000 1.070 51 F HN 0.421 nan 8.300 nan 0.000 0.546 52 S N -0.194 115.240 115.700 -0.442 0.000 2.436 52 S HA -0.067 4.402 4.470 -0.001 0.000 0.228 52 S C 0.573 175.122 174.600 -0.085 0.000 1.014 52 S CA 0.584 58.610 58.200 -0.289 0.000 0.950 52 S CB -0.508 62.438 63.200 -0.423 0.000 0.784 52 S HN 0.650 nan 8.310 nan 0.000 0.504 53 E N 2.019 122.195 120.200 -0.040 0.000 2.171 53 E HA 0.325 4.674 4.350 -0.001 0.000 0.271 53 E C -0.191 176.451 176.600 0.070 0.000 0.916 53 E CA -0.745 55.663 56.400 0.014 0.000 0.774 53 E CB 0.675 30.378 29.700 0.005 0.000 1.128 53 E HN 0.129 nan 8.360 nan 0.000 0.403 54 N N 2.275 121.012 118.700 0.063 0.000 2.373 54 N HA -0.023 4.716 4.740 -0.001 0.000 0.181 54 N C -0.245 175.308 175.510 0.072 0.000 1.082 54 N CA 0.098 53.193 53.050 0.076 0.000 0.885 54 N CB 0.925 39.446 38.487 0.057 0.000 0.977 54 N HN 0.417 nan 8.380 nan 0.000 0.462 55 T N -0.612 113.978 114.554 0.060 0.000 2.916 55 T HA 0.575 4.924 4.350 -0.001 0.000 0.305 55 T C -1.931 172.805 174.700 0.060 0.000 1.119 55 T CA -0.625 61.508 62.100 0.056 0.000 1.008 55 T CB 1.636 70.524 68.868 0.034 0.000 1.129 55 T HN 0.114 nan 8.240 nan 0.000 0.480 56 K N 1.378 121.819 120.400 0.068 0.000 2.543 56 K HA 0.685 5.004 4.320 -0.001 0.000 0.255 56 K C -1.583 175.059 176.600 0.070 0.000 0.934 56 K CA -0.447 55.882 56.287 0.070 0.000 0.810 56 K CB 2.263 34.818 32.500 0.092 0.000 1.315 56 K HN 0.490 nan 8.250 nan 0.000 0.433 57 S N 2.382 118.121 115.700 0.064 0.000 2.502 57 S HA 0.512 4.981 4.470 -0.001 0.000 0.304 57 S C -1.543 173.107 174.600 0.083 0.000 1.097 57 S CA -0.709 57.533 58.200 0.069 0.000 1.045 57 S CB 0.705 63.934 63.200 0.048 0.000 1.019 57 S HN 0.570 nan 8.310 nan 0.000 0.481 58 N N 2.687 121.461 118.700 0.122 0.000 2.727 58 N HA 0.374 5.113 4.740 -0.001 0.000 0.252 58 N C 0.607 176.225 175.510 0.179 0.000 1.283 58 N CA 0.774 53.913 53.050 0.149 0.000 0.782 58 N CB 0.641 39.230 38.487 0.170 0.000 1.199 58 N HN 0.900 nan 8.380 nan 0.000 0.520 59 G N 2.936 111.790 108.800 0.091 0.000 2.601 59 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.306 59 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.306 59 G C 0.147 175.033 174.900 -0.024 0.000 1.172 59 G CA 0.233 45.355 45.100 0.037 0.000 0.966 59 G HN 0.627 nan 8.290 nan 0.000 0.542 63 T N 2.505 117.111 114.554 0.087 0.000 2.847 63 T HA 0.791 5.140 4.350 -0.001 0.000 0.291 63 T C -0.405 174.295 174.700 -0.001 0.000 0.998 63 T CA -0.643 61.491 62.100 0.057 0.000 0.967 63 T CB 1.308 70.212 68.868 0.060 0.000 0.954 63 T HN 0.740 nan 8.240 nan 0.000 0.441 64 A N 2.874 125.698 122.820 0.006 0.000 2.306 64 A HA 0.813 5.133 4.320 -0.001 0.000 0.314 64 A C 0.183 177.804 177.584 0.061 0.000 1.164 64 A CA -0.560 51.472 52.037 -0.009 0.000 0.822 64 A CB 0.787 19.841 19.000 0.090 0.000 1.130 64 A HN 0.671 nan 8.150 nan 0.000 0.496 65 T N 1.537 116.142 114.554 0.084 0.000 2.863 65 T HA 0.566 4.915 4.350 -0.001 0.000 0.285 65 T C -1.327 173.468 174.700 0.157 0.000 1.009 65 T CA -0.181 61.975 62.100 0.094 0.000 0.989 65 T CB 1.079 69.975 68.868 0.046 0.000 1.004 65 T HN 0.621 nan 8.240 nan 0.000 0.455 66 L N 3.255 124.562 121.223 0.141 0.000 2.406 66 L HA 0.650 4.989 4.340 -0.001 0.000 0.272 66 L C -1.477 175.459 176.870 0.110 0.000 0.980 66 L CA -0.486 54.450 54.840 0.160 0.000 0.831 66 L CB 1.960 44.147 42.059 0.214 0.000 1.253 66 L HN 0.512 nan 8.230 nan 0.000 0.406 67 D N 3.509 123.954 120.400 0.076 0.000 2.472 67 D HA 0.546 5.185 4.640 -0.001 0.000 0.234 67 D C 0.688 176.985 176.300 -0.005 0.000 1.088 67 D CA 0.272 54.293 54.000 0.034 0.000 0.882 67 D CB 1.853 42.656 40.800 0.005 0.000 1.037 67 D HN 0.666 nan 8.370 nan 0.000 0.520 68 A N 3.366 126.206 122.820 0.033 0.000 2.119 68 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 68 A C 1.681 179.232 177.584 -0.056 0.000 1.153 68 A CA 0.758 52.790 52.037 -0.009 0.000 0.692 68 A CB -0.013 19.090 19.000 0.172 0.000 0.799 68 A HN 0.511 nan 8.150 nan 0.000 0.458 69 D N 0.053 120.433 120.400 -0.033 0.000 2.084 69 D HA -0.107 4.533 4.640 -0.001 0.000 0.196 69 D C 2.092 178.326 176.300 -0.110 0.000 0.985 69 D CA 2.208 56.178 54.000 -0.050 0.000 0.826 69 D CB -0.516 40.270 40.800 -0.023 0.000 0.978 69 D HN 0.569 nan 8.370 nan 0.000 0.456 70 T N -1.707 112.772 114.554 -0.126 0.000 3.107 70 T HA 0.091 4.440 4.350 -0.001 0.000 0.249 70 T C 0.562 175.088 174.700 -0.291 0.000 1.096 70 T CA -0.222 61.781 62.100 -0.162 0.000 1.012 70 T CB -0.049 68.754 68.868 -0.109 0.000 0.977 70 T HN 0.078 nan 8.240 nan 0.000 0.527 71 K N 0.788 120.935 120.400 -0.420 0.000 3.244 71 K HA -0.198 4.121 4.320 -0.001 0.000 0.270 71 K C -0.267 175.862 176.600 -0.785 0.000 1.016 71 K CA 0.368 56.073 56.287 -0.971 0.000 0.754 71 K CB -1.617 30.138 32.500 -1.241 0.000 1.326 71 K HN 0.707 nan 8.250 nan 0.000 0.465 72 Q N 0.498 120.127 119.800 -0.285 0.000 2.372 72 Q HA 0.518 4.857 4.340 -0.001 0.000 0.273 72 Q C -1.522 174.539 176.000 0.102 0.000 1.078 72 Q CA -0.558 55.205 55.803 -0.068 0.000 0.806 72 Q CB 2.576 31.280 28.738 -0.058 0.000 1.332 72 Q HN 0.193 nan 8.270 nan 0.000 0.435 73 S N 1.269 117.093 115.700 0.207 0.000 2.548 73 S HA 0.719 5.188 4.470 -0.001 0.000 0.286 73 S C -1.473 173.355 174.600 0.379 0.000 1.098 73 S CA -0.397 58.000 58.200 0.327 0.000 0.930 73 S CB 1.946 65.429 63.200 0.471 0.000 1.070 73 S HN 0.533 nan 8.310 nan 0.000 0.480 74 S N 2.479 118.331 115.700 0.254 0.000 2.500 74 S HA 0.657 5.126 4.470 -0.001 0.000 0.301 74 S C -1.381 173.106 174.600 -0.187 0.000 1.092 74 S CA -0.528 57.720 58.200 0.080 0.000 1.030 74 S CB 1.370 64.585 63.200 0.025 0.000 1.031 74 S HN 0.661 nan 8.310 nan 0.000 0.483 75 L N 3.723 124.596 121.223 -0.583 0.000 2.319 75 L HA 0.520 4.859 4.340 -0.001 0.000 0.281 75 L C -0.906 175.731 176.870 -0.388 0.000 1.005 75 L CA -0.293 54.061 54.840 -0.810 0.000 0.828 75 L CB 0.856 41.877 42.059 -1.729 0.000 1.227 75 L HN 0.765 nan 8.230 nan 0.000 0.415 76 H N 4.401 123.296 119.070 -0.291 0.000 2.488 76 H HA 0.590 5.146 4.556 -0.001 0.000 0.322 76 H C -1.010 174.217 175.328 -0.168 0.000 1.078 76 H CA -0.255 55.674 56.048 -0.197 0.000 1.260 76 H CB 0.952 30.634 29.762 -0.133 0.000 1.425 76 H HN 0.599 nan 8.280 nan 0.000 0.471 77 I N 4.775 124.995 120.570 -0.583 0.000 2.312 77 I HA 0.163 4.332 4.170 -0.001 0.000 0.290 77 I C 0.117 175.864 176.117 -0.617 0.000 1.008 77 I CA -0.127 60.873 61.300 -0.501 0.000 1.226 77 I CB 1.588 39.362 38.000 -0.377 0.000 1.371 77 I HN 0.611 nan 8.210 nan 0.000 0.468 78 T N 5.757 120.061 114.554 -0.416 0.000 2.817 78 T HA 0.465 4.814 4.350 -0.001 0.000 0.293 78 T C 0.546 175.122 174.700 -0.206 0.000 0.964 78 T CA -0.089 61.858 62.100 -0.255 0.000 1.085 78 T CB 1.066 69.875 68.868 -0.098 0.000 0.921 78 T HN 0.847 nan 8.240 nan 0.000 0.502 79 A N 3.269 126.001 122.820 -0.148 0.000 2.362 79 A HA -0.086 4.233 4.320 -0.001 0.000 0.290 79 A C 0.984 178.495 177.584 -0.121 0.000 1.441 79 A CA 0.404 52.377 52.037 -0.108 0.000 0.743 79 A CB -2.207 16.746 19.000 -0.078 0.000 1.125 79 A HN 1.434 nan 8.150 nan 0.000 0.378 80 S N -0.379 115.242 115.700 -0.131 0.000 2.558 80 S HA 0.394 4.863 4.470 -0.001 0.000 0.287 80 S C -0.060 174.502 174.600 -0.064 0.000 1.321 80 S CA 0.896 59.028 58.200 -0.114 0.000 1.048 80 S CB 1.147 64.287 63.200 -0.101 0.000 0.844 80 S HN 1.173 nan 8.310 nan 0.000 0.512 81 Q N 0.857 120.632 119.800 -0.042 0.000 2.458 81 Q HA 0.546 4.885 4.340 -0.001 0.000 0.282 81 Q C 0.826 176.838 176.000 0.020 0.000 1.106 81 Q CA -0.717 55.077 55.803 -0.014 0.000 0.814 81 Q CB 1.333 30.058 28.738 -0.022 0.000 1.425 81 Q HN 0.753 nan 8.270 nan 0.000 0.437 82 L N 0.136 121.375 121.223 0.027 0.000 2.079 82 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 82 L C 1.781 178.686 176.870 0.060 0.000 1.081 82 L CA 1.792 56.660 54.840 0.047 0.000 0.752 82 L CB -0.569 41.510 42.059 0.034 0.000 0.896 82 L HN 0.777 nan 8.230 nan 0.000 0.433 83 S N -1.589 114.143 115.700 0.053 0.000 2.474 83 S HA -0.154 4.315 4.470 -0.001 0.000 0.235 83 S C 1.354 176.019 174.600 0.108 0.000 0.997 83 S CA 0.943 59.183 58.200 0.067 0.000 0.949 83 S CB -0.343 62.891 63.200 0.056 0.000 0.766 83 S HN 0.389 nan 8.310 nan 0.000 0.517 84 D N 1.980 122.457 120.400 0.129 0.000 2.312 84 D HA 0.065 4.705 4.640 -0.001 0.000 0.211 84 D C 0.095 176.548 176.300 0.255 0.000 0.964 84 D CA 0.395 54.536 54.000 0.234 0.000 0.877 84 D CB -0.294 40.611 40.800 0.174 0.000 0.924 84 D HN 0.348 nan 8.370 nan 0.000 0.515 85 S N 0.760 116.553 115.700 0.155 0.000 2.589 85 S HA 0.362 4.831 4.470 -0.001 0.000 0.306 85 S C 0.328 174.985 174.600 0.095 0.000 1.221 85 S CA -0.152 58.129 58.200 0.134 0.000 1.159 85 S CB 0.460 63.722 63.200 0.102 0.000 0.990 85 S HN 0.337 nan 8.310 nan 0.000 0.514 86 A N 2.846 125.719 122.820 0.089 0.000 2.511 86 A HA 0.733 5.052 4.320 -0.001 0.000 0.293 86 A C -0.536 177.003 177.584 -0.075 0.000 1.098 86 A CA -0.745 51.247 52.037 -0.075 0.000 0.643 86 A CB 0.682 19.504 19.000 -0.296 0.000 1.302 86 A HN 0.544 nan 8.150 nan 0.000 0.446 87 S N -0.585 115.034 115.700 -0.135 0.000 2.499 87 S HA 0.660 5.130 4.470 -0.001 0.000 0.279 87 S C -1.499 172.993 174.600 -0.180 0.000 1.219 87 S CA -0.100 58.079 58.200 -0.036 0.000 1.062 87 S CB -0.079 63.134 63.200 0.022 0.000 0.978 87 S HN 0.466 nan 8.310 nan 0.000 0.489 88 Y N 4.941 125.337 120.300 0.161 0.000 2.334 88 Y HA 0.474 5.023 4.550 -0.001 0.000 0.336 88 Y C 0.245 176.289 175.900 0.240 0.000 0.960 88 Y CA -1.017 57.226 58.100 0.238 0.000 1.164 88 Y CB 0.899 39.531 38.460 0.286 0.000 1.155 88 Y HN 0.454 nan 8.280 nan 0.000 0.478 89 I N 2.956 123.687 120.570 0.269 0.000 2.359 89 I HA 0.178 4.348 4.170 -0.001 0.000 0.294 89 I C -0.005 175.960 176.117 -0.252 0.000 0.987 89 I CA -0.751 60.567 61.300 0.030 0.000 1.225 89 I CB 1.194 39.190 38.000 -0.006 0.000 1.366 89 I HN 0.612 nan 8.210 nan 0.000 0.466 90 c N 8.129 126.410 118.600 -0.531 0.000 2.265 90 c HA 0.647 5.216 4.570 -0.001 0.000 0.332 90 c C 0.281 173.935 174.090 -0.727 0.000 1.248 90 c CA -0.339 55.431 56.329 -0.931 0.000 1.727 90 c CB -0.198 41.683 42.510 -1.049 0.000 2.348 90 c HN 0.654 nan 8.230 nan 0.000 0.519 91 V N 6.981 126.394 119.914 -0.835 0.000 2.555 91 V HA 0.877 4.996 4.120 -0.001 0.000 0.302 91 V C -0.826 174.973 176.094 -0.492 0.000 1.038 91 V CA -0.259 61.544 62.300 -0.829 0.000 0.887 91 V CB 1.758 32.700 31.823 -1.469 0.000 0.991 91 V HN 0.654 nan 8.190 nan 0.000 0.434 92 V N 4.477 124.213 119.914 -0.298 0.000 2.540 92 V HA 0.606 4.725 4.120 -0.001 0.000 0.302 92 V C 0.240 176.324 176.094 -0.017 0.000 1.035 92 V CA -0.154 62.051 62.300 -0.157 0.000 0.873 92 V CB 1.782 33.493 31.823 -0.187 0.000 0.992 92 V HN 1.105 nan 8.190 nan 0.000 0.428 93 S N 1.576 117.226 115.700 -0.083 0.000 2.565 93 S HA 0.385 4.854 4.470 -0.001 0.000 0.290 93 S C 0.568 175.145 174.600 -0.039 0.000 1.150 93 S CA -0.439 57.738 58.200 -0.039 0.000 1.058 93 S CB 1.355 64.493 63.200 -0.103 0.000 1.032 93 S HN 0.934 nan 8.310 nan 0.000 0.510 94 D N 3.200 123.647 120.400 0.077 0.000 2.324 94 D HA 0.145 4.785 4.640 -0.001 0.000 0.212 94 D C 0.298 176.590 176.300 -0.013 0.000 0.984 94 D CA 0.487 54.522 54.000 0.059 0.000 0.885 94 D CB 0.106 41.010 40.800 0.173 0.000 0.996 94 D HN 0.284 nan 8.370 nan 0.000 0.505 95 R N -1.147 119.348 120.500 -0.009 0.000 2.795 95 R HA 0.683 5.022 4.340 -0.001 0.000 0.275 95 R C 0.808 177.092 176.300 -0.026 0.000 0.981 95 R CA -0.275 55.813 56.100 -0.019 0.000 0.917 95 R CB 2.162 32.462 30.300 0.000 0.000 1.202 95 R HN 0.029 nan 8.270 nan 0.000 0.469 96 G N -0.101 108.689 108.800 -0.017 0.000 2.939 96 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.210 96 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.210 96 G C 0.144 175.041 174.900 -0.004 0.000 1.160 96 G CA 0.077 45.169 45.100 -0.012 0.000 0.770 96 G HN 0.559 nan 8.290 nan 0.000 0.543 97 S N -0.169 115.530 115.700 -0.002 0.000 2.661 97 S HA 0.287 4.756 4.470 -0.001 0.000 0.265 97 S C 1.819 176.418 174.600 -0.002 0.000 1.225 97 S CA 0.542 58.742 58.200 0.000 0.000 0.986 97 S CB 0.810 64.011 63.200 0.003 0.000 1.008 97 S HN 0.200 nan 8.310 nan 0.000 0.565 98 T N -0.107 114.446 114.554 -0.002 0.000 2.788 98 T HA -0.156 4.194 4.350 -0.001 0.000 0.268 98 T C 1.651 176.348 174.700 -0.005 0.000 1.044 98 T CA 1.596 63.694 62.100 -0.004 0.000 1.139 98 T CB -1.120 67.746 68.868 -0.002 0.000 0.867 98 T HN 0.680 nan 8.240 nan 0.000 0.454 99 L N 0.530 121.751 121.223 -0.002 0.000 2.622 99 L HA 0.442 4.781 4.340 -0.001 0.000 0.233 99 L C 1.355 178.225 176.870 -0.000 0.000 1.156 99 L CA -0.164 54.676 54.840 -0.001 0.000 0.866 99 L CB -1.559 40.502 42.059 0.004 0.000 0.980 99 L HN 0.219 nan 8.230 nan 0.000 0.448 104 L N 3.497 124.559 121.223 -0.268 0.000 2.307 104 L HA 0.521 4.860 4.340 -0.001 0.000 0.284 104 L C -1.128 175.573 176.870 -0.282 0.000 1.023 104 L CA -0.790 53.950 54.840 -0.168 0.000 0.810 104 L CB 1.341 43.425 42.059 0.041 0.000 1.231 104 L HN 0.534 nan 8.230 nan 0.000 0.423 105 Y N 2.391 122.696 120.300 0.009 0.000 2.334 105 Y HA 0.411 4.960 4.550 -0.001 0.000 0.336 105 Y C -0.428 175.453 175.900 -0.032 0.000 0.960 105 Y CA -0.483 57.643 58.100 0.042 0.000 1.164 105 Y CB 1.148 39.605 38.460 -0.005 0.000 1.155 105 Y HN 0.285 nan 8.280 nan 0.000 0.478 106 F N 2.107 122.049 119.950 -0.014 0.000 2.391 106 F HA 0.493 5.019 4.527 -0.002 0.000 0.359 106 F C 1.073 176.843 175.800 -0.051 0.000 1.122 106 F CA -0.968 56.980 58.000 -0.087 0.000 1.120 106 F CB 0.944 39.886 39.000 -0.095 0.000 1.142 106 F HN 0.617 nan 8.300 nan 0.000 0.483 107 G N 3.393 112.180 108.800 -0.021 0.000 2.614 107 G HA2 0.091 4.050 3.960 -0.001 0.000 0.239 107 G HA3 0.091 4.050 3.960 -0.001 0.000 0.239 107 G C 0.879 175.813 174.900 0.057 0.000 1.240 107 G CA -0.537 44.559 45.100 -0.006 0.000 0.842 107 G HN 0.765 nan 8.290 nan 0.000 0.584 108 R N 0.290 120.824 120.500 0.057 0.000 2.189 108 R HA 0.224 4.563 4.340 -0.001 0.000 0.218 108 R C 1.347 177.695 176.300 0.080 0.000 1.074 108 R CA 0.893 57.035 56.100 0.071 0.000 0.991 108 R CB -0.142 30.193 30.300 0.058 0.000 0.883 108 R HN 0.993 nan 8.270 nan 0.000 0.457 109 G N -0.394 108.454 108.800 0.081 0.000 2.587 109 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.686 109 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.686 109 G C -0.829 174.157 174.900 0.144 0.000 1.236 109 G CA -0.974 44.197 45.100 0.119 0.000 0.820 109 G HN 0.021 nan 8.290 nan 0.000 0.645 110 T N 1.080 115.760 114.554 0.211 0.000 2.812 110 T HA 0.561 4.910 4.350 -0.001 0.000 0.282 110 T C -0.049 174.783 174.700 0.220 0.000 0.990 110 T CA -0.328 61.896 62.100 0.205 0.000 0.960 110 T CB 1.739 70.747 68.868 0.233 0.000 0.948 110 T HN 0.682 nan 8.240 nan 0.000 0.438 111 Q N 2.828 122.718 119.800 0.150 0.000 2.349 111 Q HA 0.514 4.853 4.340 -0.001 0.000 0.254 111 Q C -1.182 174.895 176.000 0.128 0.000 0.980 111 Q CA -0.612 55.272 55.803 0.135 0.000 0.924 111 Q CB 0.505 29.296 28.738 0.089 0.000 1.209 111 Q HN 0.513 nan 8.270 nan 0.000 0.445 112 L N 3.722 125.058 121.223 0.188 0.000 2.272 112 L HA 0.592 4.931 4.340 -0.001 0.000 0.289 112 L C -0.926 176.000 176.870 0.092 0.000 1.032 112 L CA 0.256 55.178 54.840 0.136 0.000 0.810 112 L CB 1.759 43.943 42.059 0.209 0.000 1.205 112 L HN 0.545 nan 8.230 nan 0.000 0.422 113 T N 4.828 119.381 114.554 -0.001 0.000 2.771 113 T HA 0.564 4.914 4.350 -0.001 0.000 0.281 113 T C -0.562 174.088 174.700 -0.083 0.000 0.982 113 T CA -0.382 61.704 62.100 -0.023 0.000 0.978 113 T CB 1.330 70.157 68.868 -0.069 0.000 0.930 113 T HN 0.361 nan 8.240 nan 0.000 0.447 114 V N 4.090 124.014 119.914 0.016 0.000 2.370 114 V HA 0.386 4.505 4.120 -0.001 0.000 0.283 114 V C -0.581 175.615 176.094 0.169 0.000 1.023 114 V CA -1.072 61.247 62.300 0.031 0.000 0.857 114 V CB 0.969 32.819 31.823 0.045 0.000 0.985 114 V HN 0.756 nan 8.190 nan 0.000 0.443 115 W N 5.954 127.251 121.300 -0.005 0.000 2.375 115 W HA 0.471 5.130 4.660 -0.002 0.000 0.336 115 W C -2.137 174.356 176.519 -0.043 0.000 1.160 115 W CA -2.792 54.541 57.345 -0.019 0.000 1.266 115 W CB 0.810 30.263 29.460 -0.012 0.000 1.195 115 W HN 0.293 nan 8.180 nan 0.000 0.599 116 P HA -0.046 nan 4.420 nan 0.000 0.271 116 P C -0.258 177.034 177.300 -0.013 0.000 1.216 116 P CA -0.028 63.066 63.100 -0.010 0.000 0.776 116 P CB 0.989 32.613 31.700 -0.126 0.000 0.881 117 D N 3.123 123.511 120.400 -0.020 0.000 2.453 117 D HA 0.197 4.836 4.640 -0.001 0.000 0.223 117 D C -0.198 176.058 176.300 -0.074 0.000 1.183 117 D CA -0.239 53.749 54.000 -0.019 0.000 0.933 117 D CB -0.739 40.059 40.800 -0.004 0.000 1.038 117 D HN 0.214 nan 8.370 nan 0.000 0.513 118 I N 4.259 124.768 120.570 -0.101 0.000 2.291 118 I HA 0.057 4.226 4.170 -0.001 0.000 0.292 118 I C 1.552 177.618 176.117 -0.084 0.000 1.064 118 I CA -0.391 60.824 61.300 -0.142 0.000 1.269 118 I CB 1.329 39.206 38.000 -0.205 0.000 1.418 118 I HN 0.208 nan 8.210 nan 0.000 0.485 119 Q N 3.530 123.291 119.800 -0.065 0.000 2.204 119 Q HA 0.117 4.456 4.340 -0.001 0.000 0.198 119 Q C 0.093 176.082 176.000 -0.018 0.000 0.946 119 Q CA 1.002 56.787 55.803 -0.029 0.000 0.859 119 Q CB 0.239 28.967 28.738 -0.016 0.000 0.946 119 Q HN 0.581 nan 8.270 nan 0.000 0.474 120 N N 1.856 120.547 118.700 -0.016 0.000 2.918 120 N HA 0.223 4.962 4.740 -0.001 0.000 0.270 120 N C -2.506 173.007 175.510 0.005 0.000 1.536 120 N CA -0.939 52.117 53.050 0.010 0.000 0.877 120 N CB 1.212 39.725 38.487 0.044 0.000 1.190 120 N HN 0.101 nan 8.380 nan 0.000 0.492 121 P HA 0.121 nan 4.420 nan 0.000 0.271 121 P C -0.407 176.898 177.300 0.008 0.000 1.220 121 P CA 0.139 63.223 63.100 -0.026 0.000 0.768 121 P CB 1.219 32.903 31.700 -0.026 0.000 0.848 122 D N 3.890 124.301 120.400 0.018 0.000 2.749 122 D HA 0.214 4.853 4.640 -0.001 0.000 0.338 122 D C -2.326 174.004 176.300 0.051 0.000 1.236 122 D CA -2.282 51.741 54.000 0.039 0.000 0.845 122 D CB 0.264 41.098 40.800 0.055 0.000 1.080 122 D HN 0.167 nan 8.370 nan 0.000 0.497 123 P HA 0.345 nan 4.420 nan 0.000 0.267 123 P C -0.856 176.471 177.300 0.045 0.000 1.205 123 P CA -0.144 63.001 63.100 0.074 0.000 0.765 123 P CB 1.342 33.132 31.700 0.150 0.000 0.828 124 A N 2.868 125.665 122.820 -0.038 0.000 2.604 124 A HA 0.567 4.886 4.320 -0.001 0.000 0.295 124 A C -1.422 175.877 177.584 -0.476 0.000 1.067 124 A CA -0.571 51.266 52.037 -0.332 0.000 0.683 124 A CB 1.448 20.215 19.000 -0.388 0.000 1.281 124 A HN 0.244 nan 8.150 nan 0.000 0.407 125 V N 2.256 121.711 119.914 -0.766 0.000 2.378 125 V HA 0.506 4.625 4.120 -0.001 0.000 0.288 125 V C -1.274 174.558 176.094 -0.435 0.000 1.016 125 V CA -0.323 61.696 62.300 -0.468 0.000 0.840 125 V CB 0.567 32.170 31.823 -0.367 0.000 0.994 125 V HN 0.735 nan 8.190 nan 0.000 0.431 126 Y N 2.191 122.539 120.300 0.079 0.000 2.496 126 Y HA 0.597 5.147 4.550 -0.001 0.000 0.331 126 Y C 0.319 176.291 175.900 0.120 0.000 1.140 126 Y CA -0.961 57.185 58.100 0.076 0.000 1.166 126 Y CB 1.492 40.004 38.460 0.086 0.000 1.249 126 Y HN 0.548 nan 8.280 nan 0.000 0.479 127 Q N 2.076 122.039 119.800 0.272 0.000 2.290 127 Q HA 0.446 4.785 4.340 -0.001 0.000 0.259 127 Q C -1.656 174.450 176.000 0.176 0.000 0.941 127 Q CA -0.572 55.351 55.803 0.200 0.000 0.912 127 Q CB 0.797 29.615 28.738 0.134 0.000 1.244 127 Q HN 0.594 nan 8.270 nan 0.000 0.441 128 L N 5.858 127.184 121.223 0.173 0.000 2.259 128 L HA 0.362 4.701 4.340 -0.001 0.000 0.288 128 L C 0.065 176.994 176.870 0.099 0.000 1.051 128 L CA -0.364 54.552 54.840 0.126 0.000 0.824 128 L CB 0.730 42.867 42.059 0.130 0.000 1.206 128 L HN 0.752 nan 8.230 nan 0.000 0.429 129 R N 1.827 122.371 120.500 0.072 0.000 2.485 129 R HA 0.001 4.340 4.340 -0.001 0.000 0.304 129 R C -0.644 175.688 176.300 0.054 0.000 0.934 129 R CA -0.462 55.674 56.100 0.059 0.000 1.102 129 R CB -0.101 30.224 30.300 0.041 0.000 0.906 129 R HN 0.399 nan 8.270 nan 0.000 0.407 130 D N 2.968 123.404 120.400 0.060 0.000 2.488 130 D HA -0.077 4.562 4.640 -0.001 0.000 0.238 130 D C 1.131 177.450 176.300 0.032 0.000 1.138 130 D CA 0.582 54.613 54.000 0.052 0.000 0.873 130 D CB 1.067 41.903 40.800 0.061 0.000 1.183 130 D HN 0.730 nan 8.370 nan 0.000 0.458 131 S N 2.217 117.929 115.700 0.019 0.000 2.465 131 S HA -0.242 4.227 4.470 -0.001 0.000 0.241 131 S C 1.161 175.768 174.600 0.012 0.000 1.000 131 S CA 0.605 58.811 58.200 0.009 0.000 0.964 131 S CB -0.067 63.131 63.200 -0.003 0.000 0.763 131 S HN 0.491 nan 8.310 nan 0.000 0.512 132 K N -0.330 120.082 120.400 0.019 0.000 3.510 132 K HA -0.205 4.114 4.320 -0.001 0.000 0.312 132 K C 1.290 177.899 176.600 0.014 0.000 1.271 132 K CA 1.159 57.458 56.287 0.020 0.000 1.002 132 K CB -2.272 30.240 32.500 0.020 0.000 1.262 132 K HN 0.548 nan 8.250 nan 0.000 0.424 133 S N -0.203 115.502 115.700 0.007 0.000 2.489 133 S HA 0.052 4.522 4.470 -0.001 0.000 0.228 133 S C 0.642 175.243 174.600 0.002 0.000 0.995 133 S CA 0.771 58.972 58.200 0.003 0.000 0.934 133 S CB 0.201 63.399 63.200 -0.003 0.000 0.771 133 S HN 0.391 nan 8.310 nan 0.000 0.522 134 S N 0.658 116.360 115.700 0.004 0.000 2.568 134 S HA 0.345 4.814 4.470 -0.001 0.000 0.302 134 S C 0.132 174.746 174.600 0.024 0.000 1.082 134 S CA -0.640 57.563 58.200 0.005 0.000 1.009 134 S CB 1.327 64.520 63.200 -0.013 0.000 1.069 134 S HN 0.501 nan 8.310 nan 0.000 0.500 135 D N 2.140 122.559 120.400 0.033 0.000 2.339 135 D HA 0.101 4.740 4.640 -0.001 0.000 0.217 135 D C 0.002 176.346 176.300 0.075 0.000 1.050 135 D CA -0.029 54.001 54.000 0.050 0.000 0.856 135 D CB 0.139 40.967 40.800 0.046 0.000 0.922 135 D HN 0.218 nan 8.370 nan 0.000 0.518 136 K N 0.256 120.703 120.400 0.078 0.000 2.154 136 K HA 0.282 4.601 4.320 -0.001 0.000 0.264 136 K C -0.330 176.358 176.600 0.147 0.000 1.008 136 K CA -0.322 56.039 56.287 0.123 0.000 0.937 136 K CB 1.373 33.938 32.500 0.108 0.000 1.002 136 K HN -0.100 nan 8.250 nan 0.000 0.469 137 S N 1.719 117.549 115.700 0.217 0.000 2.449 137 S HA 0.436 4.906 4.470 -0.001 0.000 0.310 137 S C -1.061 173.781 174.600 0.403 0.000 1.096 137 S CA -0.797 57.580 58.200 0.294 0.000 1.095 137 S CB 0.789 64.216 63.200 0.379 0.000 1.007 137 S HN 0.257 nan 8.310 nan 0.000 0.474 138 V N 4.918 125.035 119.914 0.337 0.000 2.459 138 V HA 0.496 4.616 4.120 -0.001 0.000 0.295 138 V C -0.298 176.026 176.094 0.383 0.000 1.029 138 V CA -0.689 61.836 62.300 0.376 0.000 0.874 138 V CB 1.171 33.133 31.823 0.231 0.000 0.985 138 V HN 1.044 nan 8.190 nan 0.000 0.438 139 c N 5.639 124.522 118.600 0.471 0.000 2.382 139 c HA 0.703 5.273 4.570 -0.001 0.000 0.327 139 c C -0.185 174.228 174.090 0.538 0.000 1.250 139 c CA -0.748 55.846 56.329 0.442 0.000 1.707 139 c CB 1.041 43.794 42.510 0.405 0.000 2.272 139 c HN 0.750 nan 8.230 nan 0.000 0.506 140 L N 3.761 125.262 121.223 0.463 0.000 2.316 140 L HA 0.577 4.916 4.340 -0.001 0.000 0.280 140 L C -0.867 176.201 176.870 0.329 0.000 1.006 140 L CA -0.174 54.921 54.840 0.424 0.000 0.836 140 L CB 0.384 42.655 42.059 0.353 0.000 1.221 140 L HN 0.630 nan 8.230 nan 0.000 0.418 141 F N 4.847 124.783 119.950 -0.023 0.000 2.404 141 F HA 0.648 5.174 4.527 -0.001 0.000 0.358 141 F C 0.053 175.904 175.800 0.084 0.000 1.120 141 F CA -0.036 57.768 58.000 -0.327 0.000 1.144 141 F CB 0.780 39.067 39.000 -1.188 0.000 1.133 141 F HN 0.578 nan 8.300 nan 0.000 0.495 142 T N 3.769 118.268 114.554 -0.093 0.000 2.864 142 T HA 0.376 4.726 4.350 -0.001 0.000 0.299 142 T C -0.827 173.730 174.700 -0.239 0.000 1.166 142 T CA -0.361 61.642 62.100 -0.162 0.000 1.007 142 T CB 1.030 69.931 68.868 0.055 0.000 1.219 142 T HN 0.553 nan 8.240 nan 0.000 0.506 143 D N 0.134 120.309 120.400 -0.374 0.000 3.012 143 D HA -0.140 4.499 4.640 -0.001 0.000 0.222 143 D C -0.125 176.010 176.300 -0.274 0.000 1.167 143 D CA 1.361 55.208 54.000 -0.255 0.000 0.854 143 D CB -2.161 38.640 40.800 0.001 0.000 1.107 143 D HN 0.489 nan 8.370 nan 0.000 0.421 144 F N 0.486 120.216 119.950 -0.367 0.000 2.370 144 F HA 0.506 5.033 4.527 -0.001 0.000 0.324 144 F C 0.943 176.570 175.800 -0.289 0.000 1.116 144 F CA -1.431 56.373 58.000 -0.327 0.000 1.123 144 F CB 0.612 39.328 39.000 -0.473 0.000 1.238 144 F HN -0.208 nan 8.300 nan 0.000 0.536 145 D N 0.090 120.462 120.400 -0.047 0.000 2.358 145 D HA 0.071 4.711 4.640 -0.001 0.000 0.244 145 D C 0.529 176.721 176.300 -0.181 0.000 1.163 145 D CA -0.583 53.318 54.000 -0.165 0.000 0.945 145 D CB 1.234 41.966 40.800 -0.113 0.000 1.152 145 D HN 0.569 nan 8.370 nan 0.000 0.451 146 S N -0.266 115.150 115.700 -0.474 0.000 2.547 146 S HA -0.118 4.351 4.470 -0.001 0.000 0.235 146 S C 1.631 175.674 174.600 -0.929 0.000 0.980 146 S CA 0.482 58.135 58.200 -0.911 0.000 0.941 146 S CB -0.222 61.905 63.200 -1.789 0.000 0.763 146 S HN 0.464 nan 8.310 nan 0.000 0.532 147 Q N 0.671 120.197 119.800 -0.457 0.000 2.224 147 Q HA -0.004 4.336 4.340 -0.001 0.000 0.203 147 Q C 0.319 176.292 176.000 -0.044 0.000 0.970 147 Q CA 0.635 56.348 55.803 -0.151 0.000 0.865 147 Q CB -0.235 28.494 28.738 -0.015 0.000 0.922 147 Q HN 0.306 nan 8.270 nan 0.000 0.445 148 T N 2.263 116.795 114.554 -0.037 0.000 2.853 148 T HA 0.102 4.451 4.350 -0.001 0.000 0.298 148 T C -0.298 174.382 174.700 -0.034 0.000 0.978 148 T CA 0.001 62.077 62.100 -0.039 0.000 1.152 148 T CB 0.168 68.954 68.868 -0.137 0.000 0.914 148 T HN 0.186 nan 8.240 nan 0.000 0.539 149 N N 1.541 120.239 118.700 -0.005 0.000 2.421 149 N HA 0.455 5.194 4.740 -0.001 0.000 0.285 149 N C -0.934 174.590 175.510 0.022 0.000 1.027 149 N CA -0.759 52.314 53.050 0.038 0.000 0.918 149 N CB 1.477 40.005 38.487 0.068 0.000 1.152 149 N HN 0.268 nan 8.380 nan 0.000 0.485 150 V N 2.017 121.970 119.914 0.065 0.000 2.348 150 V HA 0.241 4.360 4.120 -0.001 0.000 0.270 150 V C 0.110 176.275 176.094 0.118 0.000 1.037 150 V CA -0.514 61.852 62.300 0.111 0.000 0.872 150 V CB 0.622 32.560 31.823 0.191 0.000 1.002 150 V HN 0.681 nan 8.190 nan 0.000 0.464 151 S N 4.238 119.996 115.700 0.097 0.000 2.617 151 S HA 0.382 4.852 4.470 -0.001 0.000 0.269 151 S C 0.012 174.651 174.600 0.065 0.000 1.292 151 S CA -0.775 57.466 58.200 0.069 0.000 1.010 151 S CB 0.929 64.153 63.200 0.040 0.000 0.944 151 S HN 0.709 nan 8.310 nan 0.000 0.536 152 Q N 0.945 120.763 119.800 0.031 0.000 2.382 152 Q HA 0.288 4.627 4.340 -0.001 0.000 0.229 152 Q C 0.405 176.378 176.000 -0.046 0.000 1.006 152 Q CA -0.129 55.670 55.803 -0.007 0.000 0.916 152 Q CB 0.699 29.428 28.738 -0.015 0.000 1.235 152 Q HN 0.623 nan 8.270 nan 0.000 0.512 153 S N 0.182 115.820 115.700 -0.103 0.000 2.614 153 S HA 0.096 4.565 4.470 -0.001 0.000 0.265 153 S C 0.615 175.148 174.600 -0.111 0.000 1.303 153 S CA -0.352 57.772 58.200 -0.127 0.000 1.000 153 S CB 0.423 63.502 63.200 -0.200 0.000 0.935 153 S HN 0.324 nan 8.310 nan 0.000 0.551 154 K N 1.736 122.078 120.400 -0.097 0.000 2.410 154 K HA 0.216 4.535 4.320 -0.001 0.000 0.200 154 K C -0.560 175.979 176.600 -0.103 0.000 1.023 154 K CA 0.080 56.316 56.287 -0.084 0.000 1.149 154 K CB -0.136 32.327 32.500 -0.061 0.000 0.859 154 K HN 0.505 nan 8.250 nan 0.000 0.514 155 D N -0.022 120.291 120.400 -0.145 0.000 2.629 155 D HA 0.063 4.702 4.640 -0.001 0.000 0.250 155 D C 0.802 176.946 176.300 -0.260 0.000 1.126 155 D CA -0.169 53.730 54.000 -0.169 0.000 0.852 155 D CB 1.753 42.461 40.800 -0.154 0.000 1.335 155 D HN -0.033 nan 8.370 nan 0.000 0.518 156 S N 2.060 117.620 115.700 -0.234 0.000 2.522 156 S HA -0.064 4.405 4.470 -0.001 0.000 0.227 156 S C 0.721 175.057 174.600 -0.439 0.000 0.986 156 S CA 0.486 58.511 58.200 -0.291 0.000 0.929 156 S CB 0.168 63.267 63.200 -0.169 0.000 0.769 156 S HN 0.423 nan 8.310 nan 0.000 0.529 157 D N 1.103 121.276 120.400 -0.379 0.000 2.339 157 D HA 0.234 4.874 4.640 -0.001 0.000 0.217 157 D C -0.312 175.643 176.300 -0.575 0.000 1.050 157 D CA 0.209 53.976 54.000 -0.389 0.000 0.856 157 D CB 0.819 41.505 40.800 -0.189 0.000 0.922 157 D HN 0.275 nan 8.370 nan 0.000 0.518 158 V N 1.409 120.907 119.914 -0.694 0.000 2.417 158 V HA 0.266 4.385 4.120 -0.001 0.000 0.291 158 V C -0.810 174.721 176.094 -0.938 0.000 1.024 158 V CA -0.789 61.071 62.300 -0.734 0.000 0.861 158 V CB 1.208 32.760 31.823 -0.452 0.000 0.985 158 V HN -0.048 nan 8.190 nan 0.000 0.436 159 Y N 4.814 124.619 120.300 -0.824 0.000 2.335 159 Y HA 0.694 5.244 4.550 -0.001 0.000 0.338 159 Y C 0.108 175.498 175.900 -0.850 0.000 0.977 159 Y CA -0.705 56.812 58.100 -0.972 0.000 1.114 159 Y CB 1.637 39.116 38.460 -1.635 0.000 1.182 159 Y HN 0.423 nan 8.280 nan 0.000 0.463 160 I N 3.501 123.881 120.570 -0.317 0.000 2.447 160 I HA 0.305 4.474 4.170 -0.001 0.000 0.287 160 I C -0.466 175.698 176.117 0.077 0.000 1.023 160 I CA -0.816 60.433 61.300 -0.085 0.000 1.083 160 I CB 2.129 40.096 38.000 -0.056 0.000 1.245 160 I HN 0.602 nan 8.210 nan 0.000 0.434 161 T N 0.344 115.042 114.554 0.241 0.000 2.875 161 T HA 0.309 4.658 4.350 -0.001 0.000 0.284 161 T C -0.181 174.682 174.700 0.272 0.000 0.995 161 T CA -0.783 61.481 62.100 0.273 0.000 1.060 161 T CB 2.004 71.086 68.868 0.357 0.000 0.967 161 T HN 0.400 nan 8.240 nan 0.000 0.476 162 D N 1.288 121.819 120.400 0.218 0.000 2.362 162 D HA 0.085 4.724 4.640 -0.001 0.000 0.238 162 D C 0.442 176.878 176.300 0.227 0.000 1.212 162 D CA -0.316 53.810 54.000 0.209 0.000 0.902 162 D CB 0.605 41.506 40.800 0.168 0.000 1.180 162 D HN 0.776 nan 8.370 nan 0.000 0.445 163 K N 0.096 120.637 120.400 0.235 0.000 2.489 163 K HA 0.135 4.454 4.320 -0.001 0.000 0.278 163 K C -0.839 175.841 176.600 0.134 0.000 1.000 163 K CA -0.337 56.092 56.287 0.236 0.000 1.012 163 K CB 0.362 33.041 32.500 0.297 0.000 0.903 163 K HN 0.202 nan 8.250 nan 0.000 0.485 164 C N 3.996 123.342 119.300 0.076 0.000 2.441 164 C HA 0.385 4.844 4.460 -0.001 0.000 0.318 164 C C -0.684 174.286 174.990 -0.032 0.000 1.222 164 C CA -0.666 58.379 59.018 0.045 0.000 1.474 164 C CB 1.182 28.964 27.740 0.069 0.000 2.125 164 C HN 0.719 nan 8.230 nan 0.000 0.479 165 V N 6.832 126.727 119.914 -0.031 0.000 2.406 165 V HA 0.353 4.472 4.120 -0.001 0.000 0.272 165 V C 0.124 176.187 176.094 -0.052 0.000 1.043 165 V CA -0.175 62.077 62.300 -0.079 0.000 0.915 165 V CB 1.117 32.903 31.823 -0.060 0.000 0.988 165 V HN 0.769 nan 8.190 nan 0.000 0.466 166 L N 4.060 125.237 121.223 -0.077 0.000 2.331 166 L HA 0.743 5.082 4.340 -0.001 0.000 0.275 166 L C -0.753 176.089 176.870 -0.047 0.000 1.022 166 L CA -0.265 54.553 54.840 -0.036 0.000 0.812 166 L CB 1.926 43.976 42.059 -0.014 0.000 1.257 166 L HN 0.618 nan 8.230 nan 0.000 0.435 167 D N 5.033 125.428 120.400 -0.010 0.000 2.389 167 D HA 0.277 4.916 4.640 -0.001 0.000 0.256 167 D C -0.789 175.531 176.300 0.033 0.000 1.239 167 D CA -0.173 53.822 54.000 -0.008 0.000 0.925 167 D CB 1.023 41.816 40.800 -0.012 0.000 1.145 167 D HN 0.505 nan 8.370 nan 0.000 0.542 168 M N 3.664 123.314 119.600 0.084 0.000 2.974 168 M HA 0.223 4.702 4.480 -0.001 0.000 0.301 168 M C 1.480 177.828 176.300 0.081 0.000 1.409 168 M CA -0.199 55.162 55.300 0.102 0.000 1.515 168 M CB 0.483 33.187 32.600 0.173 0.000 1.163 168 M HN 0.120 nan 8.290 nan 0.000 0.520 169 R N 0.028 120.555 120.500 0.045 0.000 2.139 169 R HA -0.178 4.161 4.340 -0.001 0.000 0.243 169 R C 2.348 178.668 176.300 0.033 0.000 1.145 169 R CA 1.970 58.089 56.100 0.032 0.000 0.976 169 R CB -0.469 29.842 30.300 0.019 0.000 0.866 169 R HN 0.710 nan 8.270 nan 0.000 0.449 170 S N 1.016 116.735 115.700 0.031 0.000 2.361 170 S HA -0.198 4.271 4.470 -0.001 0.000 0.214 170 S C 1.915 176.533 174.600 0.029 0.000 1.034 170 S CA 1.172 59.385 58.200 0.022 0.000 1.025 170 S CB -0.426 62.781 63.200 0.011 0.000 0.996 170 S HN 0.168 nan 8.310 nan 0.000 0.422 171 M N 1.476 121.099 119.600 0.038 0.000 2.706 171 M HA -0.016 4.463 4.480 -0.001 0.000 0.253 171 M C 0.200 176.558 176.300 0.096 0.000 1.063 171 M CA 0.937 56.265 55.300 0.046 0.000 1.067 171 M CB -0.773 31.835 32.600 0.014 0.000 1.423 171 M HN 0.320 nan 8.290 nan 0.000 0.530 172 D N 0.110 120.563 120.400 0.089 0.000 2.689 172 D HA -0.237 4.403 4.640 -0.001 0.000 0.237 172 D C -1.177 175.197 176.300 0.123 0.000 1.148 172 D CA 0.681 54.727 54.000 0.076 0.000 0.656 172 D CB -0.956 39.872 40.800 0.047 0.000 1.050 172 D HN 0.341 nan 8.370 nan 0.000 0.426 173 F N 0.753 120.685 119.950 -0.029 0.000 2.493 173 F HA 0.490 5.016 4.527 -0.002 0.000 0.329 173 F C -0.363 175.409 175.800 -0.046 0.000 1.126 173 F CA -0.661 57.316 58.000 -0.039 0.000 0.937 173 F CB 1.019 39.995 39.000 -0.040 0.000 1.146 173 F HN -0.232 nan 8.300 nan 0.000 0.442 174 K N 4.160 124.137 120.400 -0.705 0.000 2.316 174 K HA 0.742 5.061 4.320 -0.001 0.000 0.251 174 K C -1.263 174.833 176.600 -0.841 0.000 0.934 174 K CA -0.990 54.969 56.287 -0.548 0.000 0.802 174 K CB 2.170 34.486 32.500 -0.307 0.000 1.171 174 K HN 0.645 nan 8.250 nan 0.000 0.426 175 S N 1.131 116.526 115.700 -0.507 0.000 2.541 175 S HA 0.403 4.872 4.470 -0.001 0.000 0.271 175 S C -0.896 173.475 174.600 -0.380 0.000 1.133 175 S CA -1.160 56.768 58.200 -0.453 0.000 0.876 175 S CB 1.249 64.304 63.200 -0.240 0.000 1.105 175 S HN 0.471 nan 8.310 nan 0.000 0.470 176 N N 1.479 119.831 118.700 -0.580 0.000 2.515 176 N HA 0.712 5.451 4.740 -0.001 0.000 0.279 176 N C -0.434 174.657 175.510 -0.699 0.000 1.164 176 N CA -0.090 52.529 53.050 -0.719 0.000 0.982 176 N CB 1.692 39.410 38.487 -1.283 0.000 1.170 176 N HN 0.963 nan 8.380 nan 0.000 0.474 177 S N -1.098 114.389 115.700 -0.356 0.000 2.552 177 S HA 0.775 5.244 4.470 -0.001 0.000 0.272 177 S C -1.644 173.064 174.600 0.179 0.000 1.150 177 S CA -1.005 57.149 58.200 -0.077 0.000 0.849 177 S CB 1.423 64.621 63.200 -0.004 0.000 1.113 177 S HN 0.641 nan 8.310 nan 0.000 0.458 178 A N 1.514 124.520 122.820 0.310 0.000 2.371 178 A HA 0.810 5.130 4.320 -0.001 0.000 0.311 178 A C -0.840 177.059 177.584 0.524 0.000 1.068 178 A CA -0.793 51.490 52.037 0.411 0.000 0.744 178 A CB 1.612 20.902 19.000 0.483 0.000 1.239 178 A HN 1.181 nan 8.150 nan 0.000 0.435 179 V N 1.146 121.367 119.914 0.513 0.000 2.472 179 V HA 0.744 4.864 4.120 -0.001 0.000 0.290 179 V C 0.472 176.936 176.094 0.617 0.000 1.037 179 V CA -0.012 62.629 62.300 0.569 0.000 0.908 179 V CB 1.419 33.520 31.823 0.462 0.000 0.985 179 V HN 1.296 nan 8.190 nan 0.000 0.454 180 A N 4.836 127.999 122.820 0.572 0.000 2.374 180 A HA 0.902 5.221 4.320 -0.001 0.000 0.305 180 A C -1.301 176.546 177.584 0.437 0.000 1.053 180 A CA -0.600 51.611 52.037 0.289 0.000 0.726 180 A CB 1.168 20.066 19.000 -0.170 0.000 1.229 180 A HN 1.197 nan 8.150 nan 0.000 0.431 181 W N 1.311 122.562 121.300 -0.081 0.000 3.127 181 W HA 0.820 5.479 4.660 -0.000 0.000 0.330 181 W C -0.681 175.528 176.519 -0.515 0.000 1.187 181 W CA -0.628 56.576 57.345 -0.235 0.000 1.198 181 W CB 1.231 30.676 29.460 -0.026 0.000 1.408 181 W HN 0.853 nan 8.180 nan 0.000 0.529 182 S N 0.555 115.919 115.700 -0.560 0.000 2.596 182 S HA 0.293 4.762 4.470 -0.001 0.000 0.270 182 S C 0.080 174.625 174.600 -0.092 0.000 1.155 182 S CA -0.326 57.591 58.200 -0.471 0.000 0.827 182 S CB 1.130 63.789 63.200 -0.902 0.000 1.130 182 S HN 0.726 nan 8.310 nan 0.000 0.467 183 N N 1.573 120.267 118.700 -0.010 0.000 2.356 183 N HA 0.039 4.778 4.740 -0.001 0.000 0.178 183 N C 0.069 175.611 175.510 0.054 0.000 1.075 183 N CA -0.035 53.050 53.050 0.057 0.000 0.889 183 N CB -0.420 38.109 38.487 0.071 0.000 0.999 183 N HN 0.698 nan 8.380 nan 0.000 0.464 184 K N -0.115 120.305 120.400 0.034 0.000 2.258 184 K HA 0.228 4.547 4.320 -0.001 0.000 0.264 184 K C 0.825 177.484 176.600 0.099 0.000 1.007 184 K CA -0.374 55.944 56.287 0.053 0.000 0.941 184 K CB 1.314 33.831 32.500 0.028 0.000 0.966 184 K HN -0.151 nan 8.250 nan 0.000 0.480 185 S N 0.619 116.363 115.700 0.074 0.000 2.447 185 S HA -0.175 4.295 4.470 -0.001 0.000 0.233 185 S C 1.410 176.055 174.600 0.076 0.000 1.006 185 S CA 1.503 59.746 58.200 0.073 0.000 0.957 185 S CB -0.428 62.800 63.200 0.045 0.000 0.773 185 S HN 0.812 nan 8.310 nan 0.000 0.507 186 D N 0.516 120.961 120.400 0.075 0.000 2.149 186 D HA -0.115 4.524 4.640 -0.001 0.000 0.198 186 D C 0.362 176.720 176.300 0.097 0.000 0.990 186 D CA 0.556 54.595 54.000 0.065 0.000 0.839 186 D CB -0.372 40.459 40.800 0.053 0.000 0.948 186 D HN 0.493 nan 8.370 nan 0.000 0.460 187 F N 0.412 120.350 119.950 -0.019 0.000 2.571 187 F HA 0.334 4.860 4.527 -0.002 0.000 0.384 187 F C 0.045 175.843 175.800 -0.002 0.000 1.058 187 F CA -0.103 57.885 58.000 -0.021 0.000 1.200 187 F CB 0.329 39.323 39.000 -0.011 0.000 1.077 187 F HN -0.020 nan 8.300 nan 0.000 0.558 188 A N 4.930 127.396 122.820 -0.590 0.000 2.515 188 A HA 0.395 4.714 4.320 -0.001 0.000 0.298 188 A C 0.129 177.348 177.584 -0.609 0.000 1.059 188 A CA -0.747 51.007 52.037 -0.472 0.000 0.698 188 A CB 0.710 19.580 19.000 -0.217 0.000 1.289 188 A HN 0.925 nan 8.150 nan 0.000 0.404 189 c N 0.963 119.343 118.600 -0.366 0.000 2.437 189 c HA 0.089 4.658 4.570 -0.001 0.000 0.283 189 c C 2.884 176.969 174.090 -0.009 0.000 1.424 189 c CA 1.318 57.541 56.329 -0.177 0.000 1.782 189 c CB -1.585 40.934 42.510 0.015 0.000 1.833 189 c HN 0.929 nan 8.230 nan 0.000 0.532 190 A N 2.341 125.110 122.820 -0.086 0.000 1.933 190 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 190 A C 1.960 179.427 177.584 -0.195 0.000 1.175 190 A CA 1.888 53.829 52.037 -0.159 0.000 0.628 190 A CB -0.563 18.307 19.000 -0.216 0.000 0.814 190 A HN 0.853 nan 8.150 nan 0.000 0.444 191 N N -1.057 117.530 118.700 -0.187 0.000 2.205 191 N HA 0.255 4.994 4.740 -0.001 0.000 0.201 191 N C 1.529 176.952 175.510 -0.144 0.000 1.128 191 N CA 0.779 53.734 53.050 -0.158 0.000 0.867 191 N CB 0.134 38.535 38.487 -0.144 0.000 0.996 191 N HN 0.275 nan 8.380 nan 0.000 0.503 192 A N 1.425 124.117 122.820 -0.214 0.000 1.892 192 A HA -0.079 4.241 4.320 -0.001 0.000 0.218 192 A C 0.937 178.301 177.584 -0.367 0.000 1.188 192 A CA 1.076 52.944 52.037 -0.281 0.000 0.631 192 A CB -0.776 17.978 19.000 -0.410 0.000 0.822 192 A HN 0.305 nan 8.150 nan 0.000 0.447 193 F N -0.271 119.653 119.950 -0.044 0.000 2.837 193 F HA 0.225 4.751 4.527 -0.002 0.000 0.298 193 F C 1.340 177.066 175.800 -0.125 0.000 1.161 193 F CA -0.468 57.466 58.000 -0.109 0.000 1.353 193 F CB -0.151 38.681 39.000 -0.279 0.000 0.951 193 F HN 0.081 nan 8.300 nan 0.000 0.508 194 N N 0.599 119.301 118.700 0.002 0.000 2.289 194 N HA -0.193 4.546 4.740 -0.001 0.000 0.184 194 N C 1.649 177.143 175.510 -0.026 0.000 1.016 194 N CA 0.985 54.017 53.050 -0.031 0.000 0.872 194 N CB -0.219 38.233 38.487 -0.059 0.000 0.973 194 N HN 0.189 nan 8.380 nan 0.000 0.433 195 N N -0.590 118.099 118.700 -0.018 0.000 2.467 195 N HA 0.090 4.829 4.740 -0.001 0.000 0.184 195 N C -0.733 174.777 175.510 -0.000 0.000 1.106 195 N CA 0.111 53.152 53.050 -0.015 0.000 0.892 195 N CB 0.255 38.728 38.487 -0.022 0.000 0.969 195 N HN -0.068 nan 8.380 nan 0.000 0.454 196 S N -0.033 115.671 115.700 0.007 0.000 2.578 196 S HA 0.416 4.885 4.470 -0.001 0.000 0.283 196 S C -0.213 174.363 174.600 -0.041 0.000 1.195 196 S CA -0.602 57.593 58.200 -0.008 0.000 1.050 196 S CB 1.226 64.420 63.200 -0.011 0.000 1.012 196 S HN 0.064 nan 8.310 nan 0.000 0.511 197 I N 4.484 125.035 120.570 -0.031 0.000 2.347 197 I HA 0.204 4.373 4.170 -0.001 0.000 0.294 197 I C 0.276 176.364 176.117 -0.048 0.000 1.090 197 I CA 0.067 61.350 61.300 -0.028 0.000 1.314 197 I CB -0.077 37.920 38.000 -0.004 0.000 1.423 197 I HN 0.456 nan 8.210 nan 0.000 0.503 198 I N 5.499 126.029 120.570 -0.066 0.000 2.607 198 I HA 0.687 4.856 4.170 -0.001 0.000 0.305 198 I C -2.558 173.573 176.117 0.023 0.000 0.995 198 I CA -2.494 58.767 61.300 -0.064 0.000 1.148 198 I CB 0.984 38.815 38.000 -0.281 0.000 1.323 198 I HN 0.208 nan 8.210 nan 0.000 0.461 199 P HA 0.088 nan 4.420 nan 0.000 0.265 199 P C 0.483 177.830 177.300 0.079 0.000 1.187 199 P CA 0.133 63.280 63.100 0.078 0.000 0.766 199 P CB 0.518 32.280 31.700 0.103 0.000 0.820 200 E N 1.455 121.695 120.200 0.066 0.000 2.204 200 E HA -0.178 4.171 4.350 -0.001 0.000 0.195 200 E C 0.673 177.328 176.600 0.093 0.000 0.990 200 E CA 1.202 57.644 56.400 0.070 0.000 0.821 200 E CB -0.089 29.641 29.700 0.050 0.000 0.750 200 E HN 0.628 nan 8.360 nan 0.000 0.477 201 D N 0.553 121.007 120.400 0.090 0.000 2.460 201 D HA -0.017 4.622 4.640 -0.001 0.000 0.229 201 D C -0.229 176.142 176.300 0.119 0.000 1.170 201 D CA -0.049 54.011 54.000 0.100 0.000 0.827 201 D CB -0.194 40.650 40.800 0.073 0.000 0.973 201 D HN -0.251 nan 8.370 nan 0.000 0.496 202 T N 1.549 116.177 114.554 0.122 0.000 2.853 202 T HA 0.043 4.392 4.350 -0.001 0.000 0.298 202 T C -0.237 174.466 174.700 0.006 0.000 0.978 202 T CA -0.310 61.814 62.100 0.039 0.000 1.152 202 T CB 0.173 69.012 68.868 -0.047 0.000 0.914 202 T HN 0.108 nan 8.240 nan 0.000 0.539 203 F N 4.900 124.720 119.950 -0.218 0.000 2.471 203 F HA 0.424 4.951 4.527 -0.002 0.000 0.365 203 F C -0.906 174.667 175.800 -0.377 0.000 1.095 203 F CA -1.803 56.095 58.000 -0.171 0.000 1.174 203 F CB -0.255 38.686 39.000 -0.098 0.000 1.105 203 F HN 0.439 nan 8.300 nan 0.000 0.535 204 F N 7.887 127.557 119.950 -0.466 0.000 2.307 204 F HA 0.369 4.895 4.527 -0.001 0.000 0.369 204 F C -1.530 173.865 175.800 -0.675 0.000 1.076 204 F CA -1.785 55.915 58.000 -0.499 0.000 1.149 204 F CB -0.147 38.710 39.000 -0.238 0.000 1.410 204 F HN 0.429 nan 8.300 nan 0.000 0.481 205 P HA 0.000 nan 4.420 nan 0.000 0.216 205 P CA 0.000 62.807 63.100 -0.488 0.000 0.800 205 P CB 0.000 31.540 31.700 -0.268 0.000 0.726