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 2ian_1_L DATA FIRST_RESID 3 DATA SEQUENCE TRPRFLWQLK FEcHFFNGTE RVRLLERCIY NQEESVRFDS DVGEYRAVTE DATA SEQUENCE LGRPDAEYWN SQKDLLEQRR AAVDTYcRHN YGVGESFTVQ RRVEPKVTVY DATA SEQUENCE PSKTQPLQHH NLLVcSVSGF YPGSIEVRWF RNGQEEKAGV VSTGLIQNGD DATA SEQUENCE WTFQTLVMLE TVPRSGEVYT cQVEHPSVTS PLTVEWRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.689 174.700 -0.019 0.000 1.109 3 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 3 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 4 R N 1.930 122.419 120.500 -0.018 0.000 2.536 4 R HA 0.665 5.006 4.340 0.000 0.000 0.279 4 R C -2.571 173.692 176.300 -0.063 0.000 1.001 4 R CA -1.666 54.419 56.100 -0.025 0.000 1.027 4 R CB -0.359 29.941 30.300 0.000 0.000 1.096 4 R HN 0.525 nan 8.270 nan 0.000 0.502 5 P HA 0.133 nan 4.420 nan 0.000 0.267 5 P C -0.810 176.272 177.300 -0.362 0.000 1.200 5 P CA -0.200 62.768 63.100 -0.219 0.000 0.772 5 P CB 0.437 31.999 31.700 -0.230 0.000 0.855 6 R N 1.124 121.353 120.500 -0.453 0.000 2.787 6 R HA 0.706 5.046 4.340 0.000 0.000 0.271 6 R C -0.638 175.216 176.300 -0.743 0.000 0.993 6 R CA -0.447 55.394 56.100 -0.431 0.000 0.993 6 R CB 0.708 30.899 30.300 -0.182 0.000 1.155 6 R HN 0.377 nan 8.270 nan 0.000 0.486 7 F N 1.562 121.535 119.950 0.039 0.000 2.551 7 F HA 0.592 5.119 4.527 0.000 0.000 0.316 7 F C -0.836 175.014 175.800 0.083 0.000 1.089 7 F CA -1.070 56.966 58.000 0.060 0.000 0.915 7 F CB 1.741 40.838 39.000 0.161 0.000 1.186 7 F HN 0.123 nan 8.300 nan 0.000 0.456 8 L N 3.666 125.022 121.223 0.222 0.000 2.455 8 L HA 0.543 4.883 4.340 0.000 0.000 0.264 8 L C -1.974 175.114 176.870 0.363 0.000 0.968 8 L CA -0.717 54.249 54.840 0.209 0.000 0.827 8 L CB 2.182 44.279 42.059 0.062 0.000 1.317 8 L HN 0.780 nan 8.230 nan 0.000 0.407 9 W N 6.079 127.472 121.300 0.155 0.000 2.785 9 W HA 0.581 5.242 4.660 0.000 0.000 0.333 9 W C -1.765 174.822 176.519 0.114 0.000 1.062 9 W CA -0.505 56.949 57.345 0.181 0.000 1.233 9 W CB 2.204 31.780 29.460 0.195 0.000 1.413 9 W HN 0.591 nan 8.180 nan 0.000 0.489 10 Q N 4.686 124.135 119.800 -0.584 0.000 2.304 10 Q HA 0.379 4.719 4.340 0.000 0.000 0.270 10 Q C -1.524 174.095 176.000 -0.634 0.000 1.035 10 Q CA -1.025 54.521 55.803 -0.428 0.000 0.781 10 Q CB 3.320 31.913 28.738 -0.241 0.000 1.261 10 Q HN 0.386 nan 8.270 nan 0.000 0.444 11 L N 2.934 123.945 121.223 -0.353 0.000 2.319 11 L HA 0.478 4.818 4.340 0.000 0.000 0.281 11 L C -1.412 175.320 176.870 -0.230 0.000 1.005 11 L CA -0.032 54.624 54.840 -0.306 0.000 0.828 11 L CB 1.059 43.046 42.059 -0.121 0.000 1.227 11 L HN 0.409 nan 8.230 nan 0.000 0.415 12 K N 4.874 125.096 120.400 -0.298 0.000 2.270 12 K HA 0.532 4.852 4.320 0.000 0.000 0.255 12 K C -1.498 174.916 176.600 -0.310 0.000 0.936 12 K CA -0.388 55.792 56.287 -0.178 0.000 0.809 12 K CB 1.921 34.365 32.500 -0.094 0.000 1.131 12 K HN 0.303 nan 8.250 nan 0.000 0.427 13 F N 2.218 122.207 119.950 0.065 0.000 2.366 13 F HA 0.220 4.747 4.527 0.001 0.000 0.366 13 F C -0.013 175.865 175.800 0.129 0.000 1.096 13 F CA -0.662 57.403 58.000 0.109 0.000 1.060 13 F CB 1.277 40.360 39.000 0.139 0.000 1.282 13 F HN 0.342 nan 8.300 nan 0.000 0.450 14 E N 2.514 122.854 120.200 0.234 0.000 2.174 14 E HA 0.384 4.735 4.350 0.000 0.000 0.282 14 E C -1.019 175.628 176.600 0.077 0.000 0.992 14 E CA -0.558 55.897 56.400 0.092 0.000 0.803 14 E CB 1.426 31.171 29.700 0.074 0.000 1.090 14 E HN 0.395 nan 8.360 nan 0.000 0.396 15 c N 4.030 122.563 118.600 -0.111 0.000 2.271 15 c HA 0.272 4.843 4.570 0.000 0.000 0.323 15 c C -0.071 173.538 174.090 -0.802 0.000 1.245 15 c CA -0.679 55.453 56.329 -0.328 0.000 1.548 15 c CB -0.516 41.843 42.510 -0.252 0.000 2.214 15 c HN 0.682 nan 8.230 nan 0.000 0.477 16 H N 2.482 121.143 119.070 -0.681 0.000 2.489 16 H HA 0.419 4.975 4.556 0.000 0.000 0.322 16 H C -0.998 173.749 175.328 -0.969 0.000 1.091 16 H CA 0.097 55.715 56.048 -0.715 0.000 1.291 16 H CB 1.168 30.641 29.762 -0.482 0.000 1.436 16 H HN 0.538 nan 8.280 nan 0.000 0.480 17 F N 3.083 122.875 119.950 -0.262 0.000 2.499 17 F HA 0.294 4.821 4.527 0.000 0.000 0.333 17 F C -0.577 175.040 175.800 -0.305 0.000 1.138 17 F CA -0.820 57.062 58.000 -0.198 0.000 0.945 17 F CB 0.898 39.852 39.000 -0.076 0.000 1.181 17 F HN 0.319 nan 8.300 nan 0.000 0.435 18 F N 1.866 121.910 119.950 0.156 0.000 2.427 18 F HA 0.348 4.875 4.527 0.000 0.000 0.346 18 F C 0.513 176.352 175.800 0.066 0.000 1.120 18 F CA -1.330 56.726 58.000 0.094 0.000 1.033 18 F CB 1.229 40.258 39.000 0.048 0.000 1.126 18 F HN 0.594 nan 8.300 nan 0.000 0.462 19 N N 2.814 121.639 118.700 0.209 0.000 2.586 19 N HA -0.143 4.598 4.740 0.000 0.000 0.282 19 N C 0.345 175.893 175.510 0.062 0.000 1.171 19 N CA 1.176 54.297 53.050 0.117 0.000 0.733 19 N CB -0.708 37.839 38.487 0.100 0.000 0.910 19 N HN 1.265 nan 8.380 nan 0.000 0.548 20 G N 1.793 110.616 108.800 0.038 0.000 2.556 20 G HA2 -0.336 3.624 3.960 0.000 0.000 0.283 20 G HA3 -0.336 3.624 3.960 0.000 0.000 0.283 20 G C 0.620 175.360 174.900 -0.268 0.000 1.177 20 G CA 1.392 46.452 45.100 -0.067 0.000 0.978 20 G HN 1.711 nan 8.290 nan 0.000 0.554 21 T N -1.461 112.878 114.554 -0.357 0.000 3.243 21 T HA 0.545 4.895 4.350 0.000 0.000 0.264 21 T C 1.238 175.902 174.700 -0.059 0.000 1.000 21 T CA 1.098 63.017 62.100 -0.301 0.000 0.901 21 T CB 1.108 69.727 68.868 -0.416 0.000 1.083 21 T HN 0.707 nan 8.240 nan 0.000 0.559 22 E N 1.687 121.886 120.200 -0.001 0.000 2.016 22 E HA -0.017 4.333 4.350 0.000 0.000 0.190 22 E C 0.985 177.632 176.600 0.078 0.000 0.985 22 E CA 0.427 56.848 56.400 0.035 0.000 0.802 22 E CB 0.309 30.033 29.700 0.039 0.000 0.762 22 E HN 0.397 nan 8.360 nan 0.000 0.448 23 R N 0.571 121.163 120.500 0.154 0.000 2.343 23 R HA 0.381 4.721 4.340 0.000 0.000 0.320 23 R C -1.574 174.926 176.300 0.333 0.000 0.956 23 R CA -0.440 55.786 56.100 0.210 0.000 0.836 23 R CB 1.623 32.021 30.300 0.162 0.000 1.151 23 R HN -0.031 nan 8.270 nan 0.000 0.450 24 V N 4.508 124.556 119.914 0.224 0.000 2.735 24 V HA 0.595 4.716 4.120 0.000 0.000 0.310 24 V C -0.560 175.609 176.094 0.125 0.000 1.061 24 V CA -0.914 61.466 62.300 0.134 0.000 0.913 24 V CB 1.975 33.867 31.823 0.115 0.000 1.005 24 V HN 0.744 nan 8.190 nan 0.000 0.428 25 R N 3.397 123.933 120.500 0.061 0.000 2.533 25 R HA 0.626 4.966 4.340 0.000 0.000 0.288 25 R C -2.217 174.136 176.300 0.087 0.000 1.039 25 R CA -0.717 55.443 56.100 0.100 0.000 0.909 25 R CB 1.941 32.347 30.300 0.176 0.000 1.195 25 R HN 0.652 nan 8.270 nan 0.000 0.438 26 L N 5.109 126.410 121.223 0.130 0.000 2.264 26 L HA 0.445 4.786 4.340 0.000 0.000 0.289 26 L C -1.564 175.428 176.870 0.203 0.000 1.044 26 L CA -0.526 54.441 54.840 0.212 0.000 0.807 26 L CB 1.294 43.529 42.059 0.293 0.000 1.192 26 L HN 0.644 nan 8.230 nan 0.000 0.425 27 L N 5.347 126.701 121.223 0.218 0.000 2.294 27 L HA 0.486 4.826 4.340 0.000 0.000 0.283 27 L C -0.380 176.576 176.870 0.143 0.000 1.015 27 L CA -0.004 54.923 54.840 0.145 0.000 0.831 27 L CB 1.275 43.399 42.059 0.107 0.000 1.217 27 L HN 0.781 nan 8.230 nan 0.000 0.420 28 E N 5.596 125.871 120.200 0.126 0.000 2.216 28 E HA 0.490 4.840 4.350 0.000 0.000 0.279 28 E C -1.015 175.539 176.600 -0.077 0.000 0.997 28 E CA -0.665 55.695 56.400 -0.066 0.000 0.817 28 E CB 0.862 30.539 29.700 -0.037 0.000 1.096 28 E HN 0.536 nan 8.360 nan 0.000 0.393 29 R N 3.514 123.895 120.500 -0.198 0.000 2.532 29 R HA 0.396 4.737 4.340 0.000 0.000 0.297 29 R C -1.253 174.928 176.300 -0.199 0.000 0.984 29 R CA -0.731 55.298 56.100 -0.119 0.000 0.884 29 R CB 1.674 31.915 30.300 -0.100 0.000 1.182 29 R HN 0.562 nan 8.270 nan 0.000 0.442 30 C N 3.892 123.117 119.300 -0.124 0.000 2.341 30 C HA 0.641 5.102 4.460 0.000 0.000 0.338 30 C C -0.080 174.686 174.990 -0.373 0.000 1.257 30 C CA -0.566 58.248 59.018 -0.340 0.000 1.883 30 C CB 0.147 27.854 27.740 -0.055 0.000 2.334 30 C HN 0.648 nan 8.230 nan 0.000 0.524 31 I N 2.900 123.080 120.570 -0.651 0.000 2.499 31 I HA 0.281 4.452 4.170 0.000 0.000 0.288 31 I C -0.853 175.146 176.117 -0.197 0.000 1.048 31 I CA -0.328 60.785 61.300 -0.312 0.000 1.062 31 I CB 1.097 38.972 38.000 -0.208 0.000 1.238 31 I HN 0.591 nan 8.210 nan 0.000 0.426 32 Y N 6.359 126.660 120.300 0.003 0.000 2.356 32 Y HA 0.407 4.958 4.550 0.000 0.000 0.334 32 Y C 0.450 176.438 175.900 0.147 0.000 0.958 32 Y CA -1.008 57.230 58.100 0.231 0.000 1.196 32 Y CB 0.735 39.429 38.460 0.389 0.000 1.137 32 Y HN 0.723 nan 8.280 nan 0.000 0.485 33 N N 5.942 124.434 118.700 -0.347 0.000 2.696 33 N HA -0.303 4.437 4.740 0.000 0.000 0.256 33 N C 0.161 175.583 175.510 -0.145 0.000 1.031 33 N CA 0.956 53.806 53.050 -0.333 0.000 0.730 33 N CB -0.365 37.803 38.487 -0.532 0.000 0.894 33 N HN 0.922 nan 8.380 nan 0.000 0.544 34 Q N -1.523 118.225 119.800 -0.086 0.000 2.348 34 Q HA -0.303 4.038 4.340 0.000 0.000 0.221 34 Q C -0.555 175.430 176.000 -0.025 0.000 0.735 34 Q CA 1.764 57.536 55.803 -0.052 0.000 1.351 34 Q CB -0.538 28.170 28.738 -0.050 0.000 1.640 34 Q HN 0.777 nan 8.270 nan 0.000 0.667 35 E N 0.924 121.122 120.200 -0.003 0.000 2.145 35 E HA 0.256 4.607 4.350 0.000 0.000 0.270 35 E C -0.969 175.660 176.600 0.049 0.000 0.906 35 E CA -0.306 56.117 56.400 0.038 0.000 0.761 35 E CB 1.092 30.841 29.700 0.081 0.000 1.116 35 E HN 0.249 nan 8.360 nan 0.000 0.408 36 E N 2.865 123.083 120.200 0.030 0.000 2.257 36 E HA 0.028 4.378 4.350 0.000 0.000 0.278 36 E C 0.363 177.005 176.600 0.070 0.000 1.049 36 E CA 0.130 56.546 56.400 0.026 0.000 0.876 36 E CB 0.779 30.485 29.700 0.011 0.000 1.035 36 E HN 0.664 nan 8.360 nan 0.000 0.419 37 S N 3.171 118.929 115.700 0.097 0.000 2.510 37 S HA 0.100 4.570 4.470 0.000 0.000 0.230 37 S C 0.468 175.159 174.600 0.151 0.000 1.066 37 S CA -0.197 58.087 58.200 0.141 0.000 0.941 37 S CB 0.787 64.111 63.200 0.207 0.000 0.829 37 S HN 0.309 nan 8.310 nan 0.000 0.530 38 V N 2.913 122.948 119.914 0.202 0.000 2.760 38 V HA 0.777 4.897 4.120 0.000 0.000 0.309 38 V C -1.511 174.779 176.094 0.327 0.000 1.077 38 V CA -1.066 61.405 62.300 0.284 0.000 0.910 38 V CB 2.112 34.152 31.823 0.361 0.000 1.008 38 V HN 0.818 nan 8.190 nan 0.000 0.424 39 R N 4.469 125.170 120.500 0.335 0.000 2.855 39 R HA 0.733 5.073 4.340 0.000 0.000 0.266 39 R C -1.990 174.482 176.300 0.288 0.000 1.034 39 R CA -0.765 55.494 56.100 0.266 0.000 0.944 39 R CB 2.098 32.465 30.300 0.111 0.000 1.219 39 R HN 0.652 nan 8.270 nan 0.000 0.474 40 F N 1.758 121.633 119.950 -0.125 0.000 2.553 40 F HA 0.341 4.868 4.527 0.000 0.000 0.335 40 F C -1.435 174.255 175.800 -0.182 0.000 1.148 40 F CA -0.764 57.007 58.000 -0.382 0.000 0.963 40 F CB 1.795 40.170 39.000 -1.042 0.000 1.217 40 F HN 0.647 nan 8.300 nan 0.000 0.441 41 D N 3.396 123.456 120.400 -0.568 0.000 2.233 41 D HA 0.136 4.776 4.640 0.000 0.000 0.240 41 D C 0.971 176.847 176.300 -0.707 0.000 1.074 41 D CA 0.038 53.783 54.000 -0.424 0.000 0.838 41 D CB 2.150 42.805 40.800 -0.242 0.000 1.124 41 D HN 0.591 nan 8.370 nan 0.000 0.475 42 S N 2.701 118.173 115.700 -0.381 0.000 2.469 42 S HA -0.158 4.313 4.470 0.000 0.000 0.238 42 S C 0.881 175.357 174.600 -0.205 0.000 0.998 42 S CA 0.750 58.794 58.200 -0.261 0.000 0.957 42 S CB 0.023 63.263 63.200 0.066 0.000 0.764 42 S HN 0.466 nan 8.310 nan 0.000 0.514 43 D N 0.835 121.122 120.400 -0.189 0.000 2.347 43 D HA 0.112 4.753 4.640 0.000 0.000 0.213 43 D C 1.760 177.967 176.300 -0.156 0.000 0.985 43 D CA 0.472 54.392 54.000 -0.134 0.000 0.879 43 D CB 0.258 40.994 40.800 -0.108 0.000 0.919 43 D HN 0.419 nan 8.370 nan 0.000 0.526 44 V N -0.479 119.289 119.914 -0.243 0.000 2.581 44 V HA 0.217 4.337 4.120 0.000 0.000 0.240 44 V C 1.851 177.813 176.094 -0.219 0.000 1.054 44 V CA 1.108 63.280 62.300 -0.213 0.000 1.076 44 V CB 0.003 31.693 31.823 -0.222 0.000 0.748 44 V HN 0.304 nan 8.190 nan 0.000 0.474 45 G N 1.230 109.791 108.800 -0.400 0.000 2.157 45 G HA2 -0.207 3.754 3.960 0.000 0.000 0.239 45 G HA3 -0.207 3.754 3.960 0.000 0.000 0.239 45 G C 0.072 174.945 174.900 -0.045 0.000 0.982 45 G CA 0.402 45.371 45.100 -0.218 0.000 0.650 45 G HN 0.763 nan 8.290 nan 0.000 0.527 46 E N -1.164 118.924 120.200 -0.187 0.000 2.430 46 E HA 0.605 4.955 4.350 0.000 0.000 0.279 46 E C -1.001 175.677 176.600 0.130 0.000 1.003 46 E CA -1.381 55.111 56.400 0.154 0.000 0.801 46 E CB 0.815 30.609 29.700 0.157 0.000 1.313 46 E HN 0.130 nan 8.360 nan 0.000 0.459 47 Y N 0.767 121.294 120.300 0.378 0.000 2.411 47 Y HA 0.277 4.827 4.550 0.000 0.000 0.333 47 Y C 0.640 176.654 175.900 0.191 0.000 1.186 47 Y CA 0.066 58.371 58.100 0.342 0.000 1.381 47 Y CB 0.807 39.530 38.460 0.439 0.000 1.273 47 Y HN 0.165 nan 8.280 nan 0.000 0.546 48 R N 1.630 122.309 120.500 0.299 0.000 2.750 48 R HA 0.650 4.990 4.340 0.000 0.000 0.281 48 R C -0.928 175.489 176.300 0.195 0.000 0.972 48 R CA -1.213 54.997 56.100 0.184 0.000 0.912 48 R CB 1.908 32.261 30.300 0.088 0.000 1.187 48 R HN 0.729 nan 8.270 nan 0.000 0.464 49 A N 2.034 124.937 122.820 0.138 0.000 2.409 49 A HA 0.263 4.583 4.320 0.000 0.000 0.267 49 A C 1.043 178.682 177.584 0.091 0.000 1.127 49 A CA -0.396 51.708 52.037 0.112 0.000 0.795 49 A CB 0.429 19.472 19.000 0.072 0.000 1.061 49 A HN 0.513 nan 8.150 nan 0.000 0.502 50 V N 2.292 122.264 119.914 0.096 0.000 2.878 50 V HA 0.053 4.174 4.120 0.000 0.000 0.250 50 V C 1.225 177.357 176.094 0.063 0.000 1.075 50 V CA 1.886 64.229 62.300 0.072 0.000 1.096 50 V CB -0.735 31.131 31.823 0.072 0.000 0.724 50 V HN 1.026 nan 8.190 nan 0.000 0.467 51 T N -4.224 110.372 114.554 0.071 0.000 2.883 51 T HA 0.383 4.733 4.350 0.000 0.000 0.301 51 T C 0.412 175.143 174.700 0.052 0.000 1.158 51 T CA -0.617 61.519 62.100 0.060 0.000 1.007 51 T CB 2.238 71.148 68.868 0.069 0.000 1.186 51 T HN -0.086 nan 8.240 nan 0.000 0.499 52 E N 0.483 120.707 120.200 0.039 0.000 2.219 52 E HA -0.098 4.252 4.350 0.000 0.000 0.198 52 E C 1.879 178.489 176.600 0.017 0.000 0.998 52 E CA 0.626 57.040 56.400 0.024 0.000 0.818 52 E CB -0.349 29.361 29.700 0.017 0.000 0.741 52 E HN 0.628 nan 8.360 nan 0.000 0.477 53 L N -0.004 121.239 121.223 0.032 0.000 2.137 53 L HA -0.191 4.149 4.340 0.000 0.000 0.213 53 L C 1.872 178.749 176.870 0.012 0.000 1.085 53 L CA 1.788 56.644 54.840 0.027 0.000 0.760 53 L CB -0.351 41.753 42.059 0.075 0.000 0.893 53 L HN 0.197 nan 8.230 nan 0.000 0.434 54 G N -1.799 107.021 108.800 0.034 0.000 3.020 54 G HA2 -0.074 3.886 3.960 0.000 0.000 0.217 54 G HA3 -0.074 3.886 3.960 0.000 0.000 0.217 54 G C 1.501 176.385 174.900 -0.025 0.000 1.144 54 G CA 0.082 45.197 45.100 0.025 0.000 0.760 54 G HN 0.253 nan 8.290 nan 0.000 0.548 55 R N 1.331 121.822 120.500 -0.015 0.000 2.096 55 R HA -0.103 4.237 4.340 0.000 0.000 0.240 55 R C -0.093 176.161 176.300 -0.077 0.000 1.139 55 R CA 2.015 58.102 56.100 -0.022 0.000 0.952 55 R CB -0.845 29.449 30.300 -0.009 0.000 0.854 55 R HN 0.256 nan 8.270 nan 0.000 0.436 56 P HA -0.181 nan 4.420 nan 0.000 0.216 56 P C 0.176 177.305 177.300 -0.285 0.000 1.150 56 P CA 1.623 64.621 63.100 -0.170 0.000 0.843 56 P CB -0.173 31.418 31.700 -0.183 0.000 0.787 57 D N -0.090 120.067 120.400 -0.404 0.000 2.123 57 D HA -0.056 4.584 4.640 0.000 0.000 0.200 57 D C 2.124 177.940 176.300 -0.807 0.000 0.976 57 D CA 1.349 54.802 54.000 -0.912 0.000 0.831 57 D CB -0.588 39.621 40.800 -0.985 0.000 0.974 57 D HN 0.117 nan 8.370 nan 0.000 0.469 58 A N 1.450 124.118 122.820 -0.254 0.000 1.902 58 A HA -0.203 4.118 4.320 0.000 0.000 0.217 58 A C 2.068 179.679 177.584 0.046 0.000 1.181 58 A CA 1.337 53.402 52.037 0.047 0.000 0.623 58 A CB -0.448 18.648 19.000 0.160 0.000 0.818 58 A HN 0.170 nan 8.150 nan 0.000 0.443 59 E N -1.968 118.221 120.200 -0.018 0.000 2.158 59 E HA -0.139 4.211 4.350 0.000 0.000 0.191 59 E C 1.839 178.475 176.600 0.060 0.000 0.982 59 E CA 1.129 57.548 56.400 0.033 0.000 0.823 59 E CB -0.222 29.485 29.700 0.012 0.000 0.766 59 E HN 0.791 nan 8.360 nan 0.000 0.468 60 Y N 0.048 120.247 120.300 -0.168 0.000 2.286 60 Y HA -0.163 4.387 4.550 0.001 0.000 0.293 60 Y C 1.637 177.539 175.900 0.004 0.000 1.124 60 Y CA 1.061 59.079 58.100 -0.137 0.000 1.178 60 Y CB -0.151 38.149 38.460 -0.265 0.000 1.010 60 Y HN 0.065 nan 8.280 nan 0.000 0.536 61 W N 0.675 121.848 121.300 -0.212 0.000 2.418 61 W HA -0.087 4.573 4.660 0.000 0.000 0.292 61 W C 1.837 178.276 176.519 -0.133 0.000 1.213 61 W CA 0.953 58.077 57.345 -0.368 0.000 1.283 61 W CB -1.291 27.737 29.460 -0.721 0.000 1.119 61 W HN 0.145 nan 8.180 nan 0.000 0.542 62 N N 0.134 118.962 118.700 0.214 0.000 2.453 62 N HA -0.126 4.614 4.740 0.000 0.000 0.183 62 N C 1.671 177.254 175.510 0.121 0.000 1.041 62 N CA 1.561 54.744 53.050 0.222 0.000 0.900 62 N CB -0.475 38.136 38.487 0.208 0.000 0.961 62 N HN 0.094 nan 8.380 nan 0.000 0.443 63 S N -1.071 114.663 115.700 0.057 0.000 2.575 63 S HA 0.138 4.608 4.470 0.000 0.000 0.215 63 S C 0.458 175.049 174.600 -0.015 0.000 0.966 63 S CA -0.302 57.914 58.200 0.028 0.000 0.911 63 S CB 0.137 63.360 63.200 0.038 0.000 0.780 63 S HN 0.128 nan 8.310 nan 0.000 0.514 64 Q N 1.366 121.145 119.800 -0.035 0.000 2.398 64 Q HA 0.345 4.685 4.340 0.000 0.000 0.251 64 Q C 0.332 176.328 176.000 -0.006 0.000 0.999 64 Q CA -0.433 55.335 55.803 -0.057 0.000 0.874 64 Q CB 1.324 29.984 28.738 -0.130 0.000 1.215 64 Q HN 0.348 nan 8.270 nan 0.000 0.470 65 K N 1.671 122.071 120.400 0.000 0.000 2.001 65 K HA -0.212 4.108 4.320 0.000 0.000 0.214 65 K C 1.007 177.607 176.600 -0.001 0.000 1.050 65 K CA 1.625 57.919 56.287 0.011 0.000 0.934 65 K CB 0.142 32.647 32.500 0.010 0.000 0.718 65 K HN 0.564 nan 8.250 nan 0.000 0.443 66 D N 1.042 121.432 120.400 -0.016 0.000 2.116 66 D HA -0.194 4.446 4.640 0.000 0.000 0.193 66 D C 1.974 178.246 176.300 -0.048 0.000 0.998 66 D CA 1.084 55.066 54.000 -0.030 0.000 0.836 66 D CB -0.308 40.471 40.800 -0.035 0.000 0.951 66 D HN 0.042 nan 8.370 nan 0.000 0.449 67 L N 1.006 122.196 121.223 -0.055 0.000 2.012 67 L HA -0.145 4.195 4.340 0.000 0.000 0.210 67 L C 2.331 179.150 176.870 -0.084 0.000 1.073 67 L CA 1.445 56.236 54.840 -0.082 0.000 0.748 67 L CB -0.701 41.304 42.059 -0.089 0.000 0.891 67 L HN 0.017 nan 8.230 nan 0.000 0.431 68 L N -0.772 120.444 121.223 -0.012 0.000 2.083 68 L HA -0.205 4.135 4.340 0.000 0.000 0.209 68 L C 2.584 179.443 176.870 -0.018 0.000 1.083 68 L CA 1.532 56.378 54.840 0.010 0.000 0.752 68 L CB -0.580 41.546 42.059 0.111 0.000 0.899 68 L HN 0.423 nan 8.230 nan 0.000 0.433 69 E N -0.568 119.623 120.200 -0.015 0.000 2.112 69 E HA -0.230 4.121 4.350 0.000 0.000 0.190 69 E C 2.118 178.694 176.600 -0.040 0.000 0.979 69 E CA 0.577 56.972 56.400 -0.008 0.000 0.814 69 E CB 0.035 29.735 29.700 -0.001 0.000 0.762 69 E HN 0.452 nan 8.360 nan 0.000 0.460 70 Q N 0.697 120.451 119.800 -0.078 0.000 2.096 70 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 70 Q C 2.058 177.968 176.000 -0.151 0.000 0.982 70 Q CA 1.226 56.964 55.803 -0.108 0.000 0.850 70 Q CB 0.178 28.837 28.738 -0.132 0.000 0.901 70 Q HN 0.014 nan 8.270 nan 0.000 0.422 71 R N 0.261 120.610 120.500 -0.253 0.000 2.073 71 R HA -0.025 4.315 4.340 0.000 0.000 0.229 71 R C 2.210 178.439 176.300 -0.119 0.000 1.120 71 R CA 1.185 57.031 56.100 -0.422 0.000 0.967 71 R CB -0.554 29.010 30.300 -1.227 0.000 0.862 71 R HN 0.329 nan 8.270 nan 0.000 0.436 72 R N 0.193 120.703 120.500 0.016 0.000 2.120 72 R HA 0.016 4.357 4.340 0.000 0.000 0.234 72 R C 1.941 178.303 176.300 0.104 0.000 1.123 72 R CA 1.395 57.592 56.100 0.160 0.000 0.975 72 R CB -0.233 30.153 30.300 0.143 0.000 0.866 72 R HN 0.150 nan 8.270 nan 0.000 0.446 73 A N 0.602 123.453 122.820 0.053 0.000 2.208 73 A HA 0.189 4.510 4.320 0.000 0.000 0.209 73 A C 2.082 179.709 177.584 0.072 0.000 1.161 73 A CA 0.794 52.863 52.037 0.053 0.000 0.782 73 A CB -0.108 18.909 19.000 0.028 0.000 0.816 73 A HN 0.330 nan 8.150 nan 0.000 0.477 74 A N -0.590 122.273 122.820 0.072 0.000 2.067 74 A HA 0.032 4.353 4.320 0.000 0.000 0.219 74 A C 2.047 179.755 177.584 0.207 0.000 1.158 74 A CA 1.327 53.436 52.037 0.119 0.000 0.661 74 A CB -0.724 18.301 19.000 0.041 0.000 0.801 74 A HN 0.434 nan 8.150 nan 0.000 0.452 75 V N 0.136 120.153 119.914 0.172 0.000 2.453 75 V HA -0.256 3.864 4.120 0.000 0.000 0.252 75 V C 1.845 178.031 176.094 0.154 0.000 1.068 75 V CA 2.644 65.041 62.300 0.161 0.000 1.070 75 V CB -0.422 31.479 31.823 0.130 0.000 0.664 75 V HN 0.577 nan 8.190 nan 0.000 0.461 76 D N -1.086 119.395 120.400 0.134 0.000 2.468 76 D HA -0.026 4.614 4.640 0.000 0.000 0.243 76 D C 2.219 178.604 176.300 0.142 0.000 0.994 76 D CA 1.714 55.788 54.000 0.122 0.000 0.932 76 D CB -0.534 40.319 40.800 0.088 0.000 1.078 76 D HN 0.594 nan 8.370 nan 0.000 0.473 77 T N -1.877 112.750 114.554 0.121 0.000 3.051 77 T HA -0.135 4.215 4.350 0.000 0.000 0.269 77 T C 1.634 176.423 174.700 0.149 0.000 1.127 77 T CA 0.800 62.954 62.100 0.091 0.000 1.107 77 T CB -0.077 68.812 68.868 0.034 0.000 0.898 77 T HN 0.158 nan 8.240 nan 0.000 0.517 78 Y N -0.663 119.675 120.300 0.063 0.000 2.921 78 Y HA 0.287 4.837 4.550 0.000 0.000 0.246 78 Y C 2.336 178.347 175.900 0.184 0.000 1.030 78 Y CA -0.553 57.593 58.100 0.076 0.000 1.338 78 Y CB -0.121 38.325 38.460 -0.023 0.000 1.493 78 Y HN 0.215 nan 8.280 nan 0.000 0.452 79 c N 1.733 120.367 118.600 0.057 0.000 2.581 79 c HA -0.083 4.487 4.570 0.000 0.000 0.287 79 c C 2.562 176.816 174.090 0.273 0.000 1.241 79 c CA 1.604 58.001 56.329 0.114 0.000 1.747 79 c CB -1.286 41.324 42.510 0.166 0.000 2.090 79 c HN 0.515 nan 8.230 nan 0.000 0.460 80 R N -0.291 120.363 120.500 0.256 0.000 2.139 80 R HA -0.190 4.151 4.340 0.000 0.000 0.243 80 R C 2.062 178.438 176.300 0.127 0.000 1.145 80 R CA 1.923 58.123 56.100 0.166 0.000 0.976 80 R CB -0.576 29.786 30.300 0.104 0.000 0.866 80 R HN 0.761 nan 8.270 nan 0.000 0.449 81 H N 0.900 120.007 119.070 0.060 0.000 2.256 81 H HA -0.061 4.495 4.556 0.000 0.000 0.299 81 H C 1.730 177.063 175.328 0.009 0.000 1.071 81 H CA 2.070 58.138 56.048 0.034 0.000 1.280 81 H CB -0.146 29.638 29.762 0.037 0.000 1.370 81 H HN 0.058 nan 8.280 nan 0.000 0.490 82 N N -0.318 118.339 118.700 -0.073 0.000 2.205 82 N HA -0.205 4.535 4.740 0.000 0.000 0.186 82 N C 1.727 177.137 175.510 -0.166 0.000 1.015 82 N CA 1.310 54.276 53.050 -0.141 0.000 0.862 82 N CB -0.739 37.674 38.487 -0.124 0.000 0.986 82 N HN 0.481 nan 8.380 nan 0.000 0.429 83 Y N 1.074 121.220 120.300 -0.258 0.000 2.165 83 Y HA -0.137 4.413 4.550 0.000 0.000 0.286 83 Y C 2.320 178.013 175.900 -0.346 0.000 1.155 83 Y CA 1.890 59.737 58.100 -0.422 0.000 1.164 83 Y CB -0.570 37.510 38.460 -0.633 0.000 0.978 83 Y HN 0.056 nan 8.280 nan 0.000 0.513 84 G N -1.168 107.568 108.800 -0.106 0.000 2.403 84 G HA2 -0.165 3.796 3.960 0.000 0.000 0.216 84 G HA3 -0.165 3.796 3.960 0.000 0.000 0.216 84 G C 1.621 176.395 174.900 -0.210 0.000 1.154 84 G CA 1.095 46.123 45.100 -0.121 0.000 0.784 84 G HN 0.343 nan 8.290 nan 0.000 0.538 85 V N 1.435 121.187 119.914 -0.270 0.000 2.270 85 V HA -0.020 4.100 4.120 0.000 0.000 0.245 85 V C 3.072 179.037 176.094 -0.214 0.000 1.043 85 V CA 2.088 64.276 62.300 -0.186 0.000 1.014 85 V CB -1.074 30.648 31.823 -0.167 0.000 0.645 85 V HN 0.399 nan 8.190 nan 0.000 0.447 86 G N -0.810 107.744 108.800 -0.411 0.000 2.396 86 G HA2 -0.244 3.717 3.960 0.000 0.000 0.214 86 G HA3 -0.244 3.717 3.960 0.000 0.000 0.214 86 G C 1.297 175.478 174.900 -1.198 0.000 1.166 86 G CA 0.906 45.475 45.100 -0.886 0.000 0.793 86 G HN 0.582 nan 8.290 nan 0.000 0.533 87 E N 1.180 120.902 120.200 -0.796 0.000 2.598 87 E HA -0.444 3.906 4.350 0.000 0.000 0.250 87 E C 2.456 178.741 176.600 -0.525 0.000 1.037 87 E CA 3.203 59.210 56.400 -0.654 0.000 1.274 87 E CB -0.760 28.686 29.700 -0.424 0.000 1.177 87 E HN 0.510 nan 8.360 nan 0.000 0.490 88 S N -0.639 114.814 115.700 -0.413 0.000 2.442 88 S HA -0.153 4.318 4.470 0.000 0.000 0.236 88 S C 1.558 176.086 174.600 -0.120 0.000 1.007 88 S CA 1.207 59.302 58.200 -0.174 0.000 0.965 88 S CB -0.519 62.670 63.200 -0.018 0.000 0.773 88 S HN 0.555 nan 8.310 nan 0.000 0.504 89 F N 0.602 120.450 119.950 -0.171 0.000 2.724 89 F HA 0.523 5.051 4.527 0.000 0.000 0.310 89 F C 1.230 176.855 175.800 -0.290 0.000 1.107 89 F CA -0.066 57.797 58.000 -0.227 0.000 1.218 89 F CB -0.153 38.683 39.000 -0.273 0.000 1.042 89 F HN 0.260 nan 8.300 nan 0.000 0.540 90 T N -3.663 110.612 114.554 -0.465 0.000 3.388 90 T HA 0.145 4.495 4.350 0.000 0.000 0.254 90 T C 1.458 176.151 174.700 -0.011 0.000 1.002 90 T CA 0.869 62.858 62.100 -0.185 0.000 1.164 90 T CB -0.660 68.066 68.868 -0.236 0.000 1.184 90 T HN -0.042 nan 8.240 nan 0.000 0.399 91 V N 2.246 122.027 119.914 -0.223 0.000 2.358 91 V HA -0.051 4.069 4.120 0.000 0.000 0.246 91 V C 2.497 178.561 176.094 -0.050 0.000 1.047 91 V CA 1.919 64.125 62.300 -0.157 0.000 1.035 91 V CB -0.770 30.831 31.823 -0.369 0.000 0.658 91 V HN 0.514 nan 8.190 nan 0.000 0.452 92 Q N -0.749 119.000 119.800 -0.085 0.000 2.319 92 Q HA 0.115 4.455 4.340 0.000 0.000 0.202 92 Q C 1.092 177.118 176.000 0.043 0.000 0.896 92 Q CA -0.274 55.516 55.803 -0.022 0.000 0.942 92 Q CB 0.200 28.907 28.738 -0.051 0.000 1.083 92 Q HN 0.494 nan 8.270 nan 0.000 0.510 93 R N 1.976 122.523 120.500 0.078 0.000 2.485 93 R HA -0.053 4.287 4.340 0.000 0.000 0.304 93 R C -0.855 175.608 176.300 0.271 0.000 0.934 93 R CA 0.563 56.752 56.100 0.148 0.000 1.102 93 R CB 0.392 30.764 30.300 0.119 0.000 0.906 93 R HN -0.128 nan 8.270 nan 0.000 0.407 94 R N 3.868 124.494 120.500 0.210 0.000 2.513 94 R HA 0.420 4.760 4.340 0.000 0.000 0.301 94 R C -1.404 175.042 176.300 0.243 0.000 0.968 94 R CA -0.923 55.325 56.100 0.247 0.000 0.872 94 R CB 2.106 32.502 30.300 0.161 0.000 1.177 94 R HN 0.369 nan 8.270 nan 0.000 0.444 95 V N 2.087 122.198 119.914 0.328 0.000 2.482 95 V HA 0.244 4.365 4.120 0.000 0.000 0.295 95 V C 0.131 176.367 176.094 0.235 0.000 1.026 95 V CA -0.920 61.531 62.300 0.252 0.000 0.856 95 V CB 2.154 34.130 31.823 0.256 0.000 1.001 95 V HN 0.644 nan 8.190 nan 0.000 0.424 96 E N 7.043 127.332 120.200 0.149 0.000 2.324 96 E HA 0.225 4.575 4.350 0.000 0.000 0.271 96 E C -2.201 174.435 176.600 0.059 0.000 1.028 96 E CA -1.484 54.967 56.400 0.084 0.000 0.890 96 E CB 1.131 30.871 29.700 0.067 0.000 1.004 96 E HN 0.437 nan 8.360 nan 0.000 0.431 97 P HA 0.036 nan 4.420 nan 0.000 0.271 97 P C -1.118 176.193 177.300 0.018 0.000 1.216 97 P CA -0.015 63.094 63.100 0.014 0.000 0.771 97 P CB 0.676 32.218 31.700 -0.262 0.000 0.864 98 K N 2.699 123.143 120.400 0.073 0.000 2.276 98 K HA 0.357 4.678 4.320 0.000 0.000 0.285 98 K C -1.057 175.573 176.600 0.051 0.000 1.062 98 K CA -0.572 55.750 56.287 0.057 0.000 0.918 98 K CB 0.389 32.931 32.500 0.071 0.000 1.055 98 K HN 0.179 nan 8.250 nan 0.000 0.477 99 V N 4.585 124.515 119.914 0.026 0.000 2.378 99 V HA 0.371 4.491 4.120 0.000 0.000 0.288 99 V C -0.270 175.853 176.094 0.048 0.000 1.016 99 V CA -0.772 61.536 62.300 0.014 0.000 0.840 99 V CB 1.132 32.931 31.823 -0.040 0.000 0.994 99 V HN 1.010 nan 8.190 nan 0.000 0.431 100 T N 1.700 116.306 114.554 0.087 0.000 2.924 100 T HA 0.852 5.202 4.350 0.000 0.000 0.291 100 T C -0.757 174.032 174.700 0.149 0.000 1.045 100 T CA -0.845 61.341 62.100 0.144 0.000 1.015 100 T CB 2.145 71.136 68.868 0.204 0.000 1.103 100 T HN 0.286 nan 8.240 nan 0.000 0.496 101 V N 2.700 122.726 119.914 0.187 0.000 2.656 101 V HA 0.804 4.924 4.120 0.000 0.000 0.307 101 V C -1.335 174.885 176.094 0.211 0.000 1.051 101 V CA -0.887 61.488 62.300 0.125 0.000 0.893 101 V CB 1.271 33.208 31.823 0.190 0.000 0.999 101 V HN 1.093 nan 8.190 nan 0.000 0.426 102 Y N 3.214 123.516 120.300 0.003 0.000 2.641 102 Y HA 0.801 5.351 4.550 0.000 0.000 0.333 102 Y C -3.337 172.415 175.900 -0.248 0.000 1.174 102 Y CA -2.949 55.094 58.100 -0.095 0.000 1.057 102 Y CB 1.330 39.784 38.460 -0.010 0.000 1.322 102 Y HN 0.406 nan 8.280 nan 0.000 0.457 103 P HA 0.215 nan 4.420 nan 0.000 0.281 103 P C 0.515 177.836 177.300 0.035 0.000 1.249 103 P CA -0.186 62.743 63.100 -0.285 0.000 0.810 103 P CB 1.999 33.488 31.700 -0.350 0.000 1.008 104 S N 2.094 117.772 115.700 -0.037 0.000 2.343 104 S HA -0.098 4.372 4.470 0.000 0.000 0.219 104 S C 0.414 175.052 174.600 0.063 0.000 1.033 104 S CA 1.380 59.626 58.200 0.076 0.000 1.014 104 S CB -0.346 62.853 63.200 -0.003 0.000 0.915 104 S HN 0.403 nan 8.310 nan 0.000 0.435 105 K N 0.959 121.362 120.400 0.005 0.000 2.318 105 K HA 0.394 4.714 4.320 0.000 0.000 0.249 105 K C -0.881 175.721 176.600 0.003 0.000 0.942 105 K CA -0.482 55.810 56.287 0.008 0.000 0.808 105 K CB 1.710 34.211 32.500 0.001 0.000 1.189 105 K HN -0.053 nan 8.250 nan 0.000 0.428 106 T N 3.492 118.059 114.554 0.020 0.000 2.831 106 T HA 0.014 4.365 4.350 0.000 0.000 0.291 106 T C -0.392 174.317 174.700 0.015 0.000 0.981 106 T CA 0.236 62.355 62.100 0.032 0.000 1.174 106 T CB 0.041 68.930 68.868 0.035 0.000 0.929 106 T HN 0.261 nan 8.240 nan 0.000 0.532 107 Q N 3.396 123.210 119.800 0.023 0.000 2.372 107 Q HA 0.289 4.629 4.340 0.000 0.000 0.273 107 Q C -1.814 174.186 176.000 0.000 0.000 1.078 107 Q CA -1.928 53.878 55.803 0.005 0.000 0.806 107 Q CB 1.828 30.578 28.738 0.020 0.000 1.332 107 Q HN 0.324 nan 8.270 nan 0.000 0.435 108 P HA -0.217 nan 4.420 nan 0.000 0.217 108 P C 0.747 178.054 177.300 0.012 0.000 0.848 108 P CA 1.113 64.118 63.100 -0.159 0.000 1.049 108 P CB 0.429 31.742 31.700 -0.643 0.000 0.690 109 L N -5.105 116.184 121.223 0.109 0.000 2.203 109 L HA 0.074 4.414 4.340 0.000 0.000 0.254 109 L C -0.168 176.820 176.870 0.196 0.000 1.162 109 L CA 0.491 55.430 54.840 0.164 0.000 1.407 109 L CB -0.478 41.653 42.059 0.120 0.000 2.645 109 L HN 0.022 nan 8.230 nan 0.000 0.525 110 Q N 1.435 121.411 119.800 0.293 0.000 2.465 110 Q HA 0.322 4.662 4.340 0.000 0.000 0.361 110 Q C -0.803 175.200 176.000 0.006 0.000 0.957 110 Q CA 0.008 55.890 55.803 0.132 0.000 1.065 110 Q CB 0.481 29.253 28.738 0.057 0.000 1.274 110 Q HN 0.485 nan 8.270 nan 0.000 0.421 111 H N -1.281 117.770 119.070 -0.033 0.000 2.977 111 H HA 0.289 4.845 4.556 0.000 0.000 0.350 111 H C -0.526 174.750 175.328 -0.086 0.000 1.238 111 H CA -0.888 55.142 56.048 -0.029 0.000 1.124 111 H CB 1.417 31.206 29.762 0.044 0.000 1.866 111 H HN 0.246 nan 8.280 nan 0.000 0.550 112 H N 1.971 121.097 119.070 0.094 0.000 3.017 112 H HA 0.058 4.614 4.556 0.000 0.000 0.276 112 H C -0.334 174.983 175.328 -0.018 0.000 1.062 112 H CA 0.170 56.222 56.048 0.006 0.000 1.486 112 H CB 0.182 29.935 29.762 -0.014 0.000 1.507 112 H HN 0.357 nan 8.280 nan 0.000 0.508 113 N N 2.102 120.792 118.700 -0.016 0.000 2.485 113 N HA 0.348 5.088 4.740 0.000 0.000 0.280 113 N C -0.898 174.504 175.510 -0.180 0.000 1.205 113 N CA -0.774 52.211 53.050 -0.109 0.000 0.959 113 N CB 1.557 39.928 38.487 -0.192 0.000 1.206 113 N HN 0.380 nan 8.380 nan 0.000 0.545 114 L N 1.014 122.098 121.223 -0.232 0.000 2.406 114 L HA 0.494 4.835 4.340 0.000 0.000 0.270 114 L C -1.711 174.937 176.870 -0.370 0.000 0.982 114 L CA -0.258 54.423 54.840 -0.265 0.000 0.843 114 L CB 0.829 42.792 42.059 -0.160 0.000 1.225 114 L HN 0.403 nan 8.230 nan 0.000 0.412 115 L N 5.874 126.789 121.223 -0.513 0.000 2.257 115 L HA 0.480 4.820 4.340 0.000 0.000 0.290 115 L C -0.470 176.209 176.870 -0.318 0.000 1.044 115 L CA -0.863 53.638 54.840 -0.565 0.000 0.810 115 L CB 1.599 43.159 42.059 -0.832 0.000 1.193 115 L HN 0.306 nan 8.230 nan 0.000 0.425 116 V N 2.739 122.433 119.914 -0.367 0.000 2.455 116 V HA 0.053 4.174 4.120 0.000 0.000 0.273 116 V C 0.219 176.218 176.094 -0.158 0.000 1.045 116 V CA -0.439 61.659 62.300 -0.336 0.000 0.976 116 V CB 1.367 32.703 31.823 -0.812 0.000 0.993 116 V HN 0.834 nan 8.190 nan 0.000 0.475 117 c N 5.656 124.318 118.600 0.102 0.000 2.239 117 c HA 0.543 5.114 4.570 0.000 0.000 0.325 117 c C 0.827 174.891 174.090 -0.043 0.000 1.231 117 c CA -0.389 55.915 56.329 -0.041 0.000 1.652 117 c CB -0.104 42.238 42.510 -0.280 0.000 2.284 117 c HN 0.950 nan 8.230 nan 0.000 0.499 118 S N 5.336 121.031 115.700 -0.009 0.000 2.404 118 S HA 0.559 5.030 4.470 0.000 0.000 0.309 118 S C -0.594 174.050 174.600 0.073 0.000 1.076 118 S CA -0.415 57.832 58.200 0.078 0.000 1.095 118 S CB 0.307 63.629 63.200 0.203 0.000 0.972 118 S HN 0.687 nan 8.310 nan 0.000 0.484 119 V N 5.948 125.913 119.914 0.085 0.000 2.313 119 V HA 0.589 4.709 4.120 0.000 0.000 0.278 119 V C 0.115 176.386 176.094 0.294 0.000 1.017 119 V CA -0.519 61.841 62.300 0.099 0.000 0.823 119 V CB 0.679 32.482 31.823 -0.033 0.000 1.010 119 V HN 0.943 nan 8.190 nan 0.000 0.443 120 S N 2.594 118.457 115.700 0.272 0.000 2.570 120 S HA 0.832 5.303 4.470 0.000 0.000 0.286 120 S C 0.501 175.255 174.600 0.256 0.000 1.099 120 S CA 0.070 58.429 58.200 0.265 0.000 0.913 120 S CB 2.067 65.356 63.200 0.147 0.000 1.085 120 S HN 2.050 nan 8.310 nan 0.000 0.480 121 G N 0.820 109.704 108.800 0.140 0.000 2.132 121 G HA2 -0.143 3.817 3.960 0.000 0.000 0.234 121 G HA3 -0.143 3.817 3.960 0.000 0.000 0.234 121 G C -0.298 174.698 174.900 0.160 0.000 0.989 121 G CA 0.216 45.378 45.100 0.103 0.000 0.676 121 G HN 1.640 nan 8.290 nan 0.000 0.522 122 F N -1.158 118.867 119.950 0.125 0.000 2.483 122 F HA 0.862 5.389 4.527 0.000 0.000 0.329 122 F C -0.376 175.647 175.800 0.371 0.000 1.064 122 F CA -2.702 55.369 58.000 0.119 0.000 0.986 122 F CB 1.384 40.287 39.000 -0.163 0.000 1.218 122 F HN 0.112 nan 8.300 nan 0.000 0.484 123 Y N 3.048 123.630 120.300 0.470 0.000 2.307 123 Y HA 0.568 5.118 4.550 0.000 0.000 0.323 123 Y C -3.195 173.007 175.900 0.504 0.000 1.100 123 Y CA -1.902 56.502 58.100 0.507 0.000 1.140 123 Y CB 2.174 40.868 38.460 0.389 0.000 1.159 123 Y HN 0.512 nan 8.280 nan 0.000 0.436 124 P HA 0.412 nan 4.420 nan 0.000 0.296 124 P C 0.250 177.322 177.300 -0.380 0.000 1.297 124 P CA -0.475 62.208 63.100 -0.695 0.000 0.947 124 P CB 1.773 33.246 31.700 -0.378 0.000 1.366 125 G N -0.495 107.778 108.800 -0.879 0.000 2.509 125 G HA2 -0.095 3.865 3.960 0.000 0.000 0.218 125 G HA3 -0.095 3.865 3.960 0.000 0.000 0.218 125 G C 0.495 175.180 174.900 -0.359 0.000 1.124 125 G CA 0.588 44.966 45.100 -1.202 0.000 0.776 125 G HN 0.621 nan 8.290 nan 0.000 0.547 126 S N -0.089 115.467 115.700 -0.239 0.000 2.430 126 S HA 0.561 5.031 4.470 0.000 0.000 0.282 126 S C -0.334 174.216 174.600 -0.083 0.000 1.186 126 S CA -0.665 57.444 58.200 -0.152 0.000 1.060 126 S CB 0.606 63.709 63.200 -0.162 0.000 0.966 126 S HN 0.259 nan 8.310 nan 0.000 0.501 127 I N 1.862 122.406 120.570 -0.043 0.000 3.191 127 I HA 0.613 4.783 4.170 0.000 0.000 0.313 127 I C -1.375 174.700 176.117 -0.071 0.000 1.193 127 I CA -0.830 60.441 61.300 -0.048 0.000 0.968 127 I CB 2.374 40.258 38.000 -0.194 0.000 1.262 127 I HN 0.699 nan 8.210 nan 0.000 0.456 128 E N 3.324 123.475 120.200 -0.083 0.000 2.281 128 E HA 0.448 4.799 4.350 0.000 0.000 0.266 128 E C -1.732 174.816 176.600 -0.086 0.000 0.893 128 E CA -0.471 55.890 56.400 -0.066 0.000 0.798 128 E CB 2.260 31.938 29.700 -0.037 0.000 1.245 128 E HN 0.301 nan 8.360 nan 0.000 0.410 129 V N 4.079 123.936 119.914 -0.095 0.000 2.347 129 V HA 0.524 4.644 4.120 0.000 0.000 0.280 129 V C -0.010 176.009 176.094 -0.125 0.000 1.021 129 V CA -0.642 61.574 62.300 -0.139 0.000 0.847 129 V CB 1.216 32.943 31.823 -0.161 0.000 0.990 129 V HN 0.563 nan 8.190 nan 0.000 0.444 130 R N 2.766 123.191 120.500 -0.125 0.000 2.711 130 R HA 0.548 4.888 4.340 0.000 0.000 0.284 130 R C -1.560 174.621 176.300 -0.199 0.000 0.968 130 R CA -0.484 55.544 56.100 -0.121 0.000 0.924 130 R CB 2.312 32.593 30.300 -0.032 0.000 1.162 130 R HN 0.647 nan 8.270 nan 0.000 0.465 131 W N 2.097 123.276 121.300 -0.202 0.000 2.478 131 W HA 0.430 5.091 4.660 0.001 0.000 0.318 131 W C -0.826 175.502 176.519 -0.319 0.000 1.062 131 W CA -0.302 56.979 57.345 -0.106 0.000 1.210 131 W CB 1.042 30.470 29.460 -0.052 0.000 1.325 131 W HN 0.341 nan 8.180 nan 0.000 0.496 132 F N 2.474 122.683 119.950 0.433 0.000 2.532 132 F HA 0.509 5.036 4.527 0.000 0.000 0.321 132 F C 0.157 176.126 175.800 0.283 0.000 1.089 132 F CA -1.284 56.877 58.000 0.269 0.000 0.926 132 F CB 1.936 41.023 39.000 0.144 0.000 1.168 132 F HN 0.102 nan 8.300 nan 0.000 0.459 133 R N 2.988 123.662 120.500 0.291 0.000 2.358 133 R HA 0.295 4.636 4.340 0.000 0.000 0.309 133 R C -0.642 175.660 176.300 0.003 0.000 1.026 133 R CA -0.405 55.715 56.100 0.032 0.000 0.909 133 R CB 0.158 30.468 30.300 0.016 0.000 1.153 133 R HN 0.818 nan 8.270 nan 0.000 0.515 134 N N 3.169 121.844 118.700 -0.042 0.000 2.716 134 N HA -0.230 4.510 4.740 0.000 0.000 0.250 134 N C 0.699 176.241 175.510 0.052 0.000 1.033 134 N CA 1.597 54.638 53.050 -0.014 0.000 0.727 134 N CB -1.208 37.252 38.487 -0.045 0.000 0.950 134 N HN 1.088 nan 8.380 nan 0.000 0.541 135 G N -1.507 107.370 108.800 0.128 0.000 2.284 135 G HA2 -0.369 3.591 3.960 0.000 0.000 0.247 135 G HA3 -0.369 3.591 3.960 0.000 0.000 0.247 135 G C -0.092 175.001 174.900 0.321 0.000 1.012 135 G CA 0.469 45.660 45.100 0.152 0.000 0.618 135 G HN 0.485 nan 8.290 nan 0.000 0.521 136 Q N 1.445 121.385 119.800 0.234 0.000 2.297 136 Q HA 0.262 4.602 4.340 0.000 0.000 0.267 136 Q C 0.437 176.558 176.000 0.201 0.000 1.006 136 Q CA 0.073 55.991 55.803 0.191 0.000 0.896 136 Q CB 0.769 29.565 28.738 0.096 0.000 1.186 136 Q HN 0.666 nan 8.270 nan 0.000 0.392 137 E N 2.275 122.525 120.200 0.083 0.000 2.392 137 E HA -0.024 4.326 4.350 0.000 0.000 0.264 137 E C -0.644 175.865 176.600 -0.152 0.000 1.024 137 E CA 0.009 56.227 56.400 -0.303 0.000 0.903 137 E CB 0.688 30.184 29.700 -0.340 0.000 0.963 137 E HN 0.319 nan 8.360 nan 0.000 0.432 138 E N 3.715 123.813 120.200 -0.171 0.000 2.081 138 E HA 0.090 4.440 4.350 0.000 0.000 0.276 138 E C 0.168 176.743 176.600 -0.042 0.000 0.950 138 E CA -0.266 56.111 56.400 -0.040 0.000 0.776 138 E CB 1.329 31.054 29.700 0.042 0.000 1.094 138 E HN 0.436 nan 8.360 nan 0.000 0.402 139 K N 1.226 121.607 120.400 -0.032 0.000 2.102 139 K HA 0.168 4.488 4.320 0.000 0.000 0.206 139 K C 0.959 177.549 176.600 -0.016 0.000 1.031 139 K CA 0.160 56.433 56.287 -0.023 0.000 0.962 139 K CB -0.153 32.335 32.500 -0.019 0.000 0.811 139 K HN 0.350 nan 8.250 nan 0.000 0.453 140 A N 0.847 123.656 122.820 -0.019 0.000 2.445 140 A HA 0.418 4.738 4.320 0.000 0.000 0.242 140 A C 1.015 178.574 177.584 -0.041 0.000 1.075 140 A CA 0.692 52.715 52.037 -0.022 0.000 0.777 140 A CB -0.493 18.498 19.000 -0.016 0.000 1.013 140 A HN 0.606 nan 8.150 nan 0.000 0.493 141 G N 0.150 108.924 108.800 -0.043 0.000 2.179 141 G HA2 -0.131 3.829 3.960 0.000 0.000 0.257 141 G HA3 -0.131 3.829 3.960 0.000 0.000 0.257 141 G C 0.071 174.912 174.900 -0.098 0.000 1.010 141 G CA 0.332 45.392 45.100 -0.068 0.000 0.736 141 G HN 1.361 nan 8.290 nan 0.000 0.513 142 V N 0.218 120.099 119.914 -0.056 0.000 2.394 142 V HA 0.693 4.813 4.120 0.000 0.000 0.282 142 V C 0.345 176.443 176.094 0.006 0.000 1.031 142 V CA -0.583 61.705 62.300 -0.019 0.000 0.881 142 V CB 1.772 33.629 31.823 0.057 0.000 0.982 142 V HN 0.303 nan 8.190 nan 0.000 0.451 143 V N 3.550 123.472 119.914 0.015 0.000 3.007 143 V HA 0.781 4.901 4.120 0.000 0.000 0.311 143 V C -0.429 175.690 176.094 0.042 0.000 1.120 143 V CA -0.484 61.827 62.300 0.017 0.000 0.980 143 V CB 2.418 34.238 31.823 -0.006 0.000 1.033 143 V HN 0.844 nan 8.190 nan 0.000 0.429 144 S N 0.526 116.249 115.700 0.039 0.000 2.546 144 S HA 0.374 4.844 4.470 0.000 0.000 0.272 144 S C 0.782 175.407 174.600 0.042 0.000 1.140 144 S CA 0.236 58.466 58.200 0.050 0.000 0.920 144 S CB 2.020 65.253 63.200 0.055 0.000 1.083 144 S HN 1.172 nan 8.310 nan 0.000 0.476 145 T N 1.404 115.987 114.554 0.048 0.000 3.051 145 T HA 0.426 4.777 4.350 0.000 0.000 0.269 145 T C 1.354 176.084 174.700 0.051 0.000 1.127 145 T CA 0.955 63.083 62.100 0.046 0.000 1.107 145 T CB -1.127 67.771 68.868 0.051 0.000 0.898 145 T HN 2.043 nan 8.240 nan 0.000 0.517 146 G N 0.791 109.626 108.800 0.058 0.000 2.728 146 G HA2 0.002 3.962 3.960 0.000 0.000 0.294 146 G HA3 0.002 3.962 3.960 0.000 0.000 0.294 146 G C -0.871 174.084 174.900 0.091 0.000 1.342 146 G CA -0.504 44.633 45.100 0.062 0.000 0.866 146 G HN 0.639 nan 8.290 nan 0.000 0.534 147 L N 0.095 121.376 121.223 0.096 0.000 2.380 147 L HA 0.753 5.093 4.340 0.000 0.000 0.273 147 L C 0.464 177.437 176.870 0.171 0.000 1.138 147 L CA -0.192 54.737 54.840 0.147 0.000 0.832 147 L CB 0.708 42.822 42.059 0.091 0.000 1.124 147 L HN 0.513 nan 8.230 nan 0.000 0.454 148 I N 4.490 125.189 120.570 0.214 0.000 2.447 148 I HA 0.269 4.440 4.170 0.000 0.000 0.287 148 I C -0.500 175.659 176.117 0.070 0.000 1.023 148 I CA -0.577 60.798 61.300 0.126 0.000 1.083 148 I CB 1.803 39.840 38.000 0.062 0.000 1.245 148 I HN 0.588 nan 8.210 nan 0.000 0.434 149 Q N 5.009 124.773 119.800 -0.060 0.000 2.294 149 Q HA 0.256 4.596 4.340 0.000 0.000 0.257 149 Q C 0.261 176.053 176.000 -0.347 0.000 0.955 149 Q CA -0.009 55.517 55.803 -0.462 0.000 0.936 149 Q CB 0.895 29.412 28.738 -0.369 0.000 1.188 149 Q HN 0.615 nan 8.270 nan 0.000 0.420 150 N N 2.353 120.805 118.700 -0.413 0.000 2.463 150 N HA 0.053 4.793 4.740 0.000 0.000 0.181 150 N C 0.807 176.194 175.510 -0.206 0.000 1.078 150 N CA 0.410 53.316 53.050 -0.239 0.000 0.902 150 N CB 0.346 38.715 38.487 -0.197 0.000 0.970 150 N HN 0.923 nan 8.380 nan 0.000 0.451 151 G N 1.710 110.342 108.800 -0.279 0.000 2.253 151 G HA2 -0.281 3.680 3.960 0.000 0.000 0.251 151 G HA3 -0.281 3.680 3.960 0.000 0.000 0.251 151 G C 0.350 175.137 174.900 -0.189 0.000 0.998 151 G CA 0.681 45.644 45.100 -0.228 0.000 0.621 151 G HN 0.571 nan 8.290 nan 0.000 0.524 152 D N -1.418 118.900 120.400 -0.136 0.000 2.463 152 D HA 0.299 4.939 4.640 0.000 0.000 0.224 152 D C 0.699 177.083 176.300 0.140 0.000 1.174 152 D CA -0.706 53.304 54.000 0.016 0.000 0.829 152 D CB -0.796 40.013 40.800 0.015 0.000 0.993 152 D HN 0.745 nan 8.370 nan 0.000 0.497 153 W N 0.371 121.564 121.300 -0.177 0.000 3.653 153 W HA -0.217 4.443 4.660 0.000 0.000 0.339 153 W C -0.147 176.308 176.519 -0.106 0.000 1.296 153 W CA 0.729 57.939 57.345 -0.226 0.000 0.693 153 W CB -2.601 26.659 29.460 -0.334 0.000 2.388 153 W HN 0.297 nan 8.180 nan 0.000 1.300 154 T N -2.809 111.737 114.554 -0.014 0.000 2.909 154 T HA 0.791 5.142 4.350 0.000 0.000 0.299 154 T C -0.588 173.893 174.700 -0.365 0.000 1.073 154 T CA -0.872 61.217 62.100 -0.019 0.000 0.999 154 T CB 1.984 70.844 68.868 -0.013 0.000 1.098 154 T HN -0.050 nan 8.240 nan 0.000 0.477 155 F N 1.251 120.906 119.950 -0.492 0.000 2.497 155 F HA 0.702 5.229 4.527 0.000 0.000 0.331 155 F C 0.437 175.733 175.800 -0.840 0.000 1.060 155 F CA -0.605 56.943 58.000 -0.754 0.000 0.989 155 F CB 2.131 40.502 39.000 -1.049 0.000 1.245 155 F HN 0.851 nan 8.300 nan 0.000 0.486 156 Q N -0.220 119.466 119.800 -0.190 0.000 2.379 156 Q HA 0.721 5.061 4.340 0.000 0.000 0.278 156 Q C -1.381 174.750 176.000 0.219 0.000 1.068 156 Q CA -0.972 54.875 55.803 0.072 0.000 0.816 156 Q CB 2.475 31.249 28.738 0.059 0.000 1.387 156 Q HN 0.594 nan 8.270 nan 0.000 0.413 157 T N 1.209 115.951 114.554 0.312 0.000 2.894 157 T HA 0.640 4.990 4.350 0.000 0.000 0.309 157 T C -1.999 172.790 174.700 0.148 0.000 1.208 157 T CA -0.525 61.709 62.100 0.222 0.000 1.016 157 T CB 1.310 70.331 68.868 0.256 0.000 1.192 157 T HN 0.472 nan 8.240 nan 0.000 0.491 158 L N 3.703 124.989 121.223 0.105 0.000 2.356 158 L HA 0.668 5.009 4.340 0.000 0.000 0.277 158 L C -0.617 176.296 176.870 0.073 0.000 0.996 158 L CA -0.601 54.286 54.840 0.077 0.000 0.822 158 L CB 1.951 44.052 42.059 0.070 0.000 1.256 158 L HN 0.479 nan 8.230 nan 0.000 0.413 159 V N 4.478 124.441 119.914 0.082 0.000 2.334 159 V HA 0.444 4.565 4.120 0.000 0.000 0.281 159 V C 0.165 176.425 176.094 0.278 0.000 1.016 159 V CA -0.541 61.850 62.300 0.151 0.000 0.832 159 V CB 1.316 33.218 31.823 0.132 0.000 0.999 159 V HN 0.660 nan 8.190 nan 0.000 0.439 160 M N 5.236 124.924 119.600 0.146 0.000 2.235 160 M HA 0.502 4.982 4.480 0.000 0.000 0.351 160 M C -0.655 175.600 176.300 -0.076 0.000 1.178 160 M CA -0.019 55.299 55.300 0.029 0.000 1.143 160 M CB 1.206 33.773 32.600 -0.054 0.000 1.530 160 M HN 0.605 nan 8.290 nan 0.000 0.461 161 L N 3.330 124.288 121.223 -0.442 0.000 2.362 161 L HA 0.565 4.906 4.340 0.000 0.000 0.275 161 L C -0.784 175.768 176.870 -0.530 0.000 0.998 161 L CA -0.273 54.154 54.840 -0.690 0.000 0.820 161 L CB 1.453 42.579 42.059 -1.554 0.000 1.270 161 L HN 0.810 nan 8.230 nan 0.000 0.415 162 E N 2.972 122.971 120.200 -0.335 0.000 2.197 162 E HA 0.694 5.044 4.350 0.000 0.000 0.281 162 E C -1.141 175.321 176.600 -0.230 0.000 0.995 162 E CA -0.657 55.599 56.400 -0.239 0.000 0.808 162 E CB 1.515 31.148 29.700 -0.111 0.000 1.093 162 E HN 0.606 nan 8.360 nan 0.000 0.394 163 T N 1.496 115.907 114.554 -0.239 0.000 2.843 163 T HA 0.261 4.611 4.350 0.000 0.000 0.302 163 T C -0.863 173.721 174.700 -0.192 0.000 1.232 163 T CA -0.772 61.201 62.100 -0.213 0.000 1.009 163 T CB 1.656 70.331 68.868 -0.321 0.000 1.254 163 T HN 0.332 nan 8.240 nan 0.000 0.504 164 V N 3.053 122.861 119.914 -0.177 0.000 2.217 164 V HA 0.311 4.431 4.120 0.000 0.000 0.264 164 V C -2.359 173.735 176.094 0.000 0.000 1.107 164 V CA -1.685 60.506 62.300 -0.182 0.000 0.913 164 V CB -0.058 31.574 31.823 -0.319 0.000 1.153 164 V HN 0.625 nan 8.190 nan 0.000 0.469 165 P HA 0.242 nan 4.420 nan 0.000 0.269 165 P C 0.345 177.760 177.300 0.192 0.000 1.215 165 P CA -0.086 63.184 63.100 0.284 0.000 0.780 165 P CB 0.742 32.690 31.700 0.412 0.000 0.898 166 R N 0.793 121.397 120.500 0.174 0.000 2.613 166 R HA 0.206 4.547 4.340 0.000 0.000 0.361 166 R C -0.526 175.803 176.300 0.049 0.000 1.072 166 R CA -0.005 56.146 56.100 0.084 0.000 1.089 166 R CB -0.036 30.292 30.300 0.046 0.000 1.343 166 R HN 0.650 nan 8.270 nan 0.000 0.571 167 S N -0.886 114.838 115.700 0.040 0.000 3.393 167 S HA -0.138 4.333 4.470 0.000 0.000 0.655 167 S C 0.648 175.228 174.600 -0.034 0.000 0.634 167 S CA 1.042 59.236 58.200 -0.010 0.000 1.428 167 S CB -1.168 62.031 63.200 -0.001 0.000 0.998 167 S HN 0.856 nan 8.310 nan 0.000 0.915 168 G N 3.571 112.328 108.800 -0.072 0.000 2.284 168 G HA2 -0.244 3.717 3.960 0.000 0.000 0.230 168 G HA3 -0.244 3.717 3.960 0.000 0.000 0.230 168 G C -0.123 174.722 174.900 -0.092 0.000 1.021 168 G CA 0.357 45.410 45.100 -0.078 0.000 0.619 168 G HN 1.057 nan 8.290 nan 0.000 0.510 169 E N 0.551 120.699 120.200 -0.087 0.000 2.529 169 E HA 0.319 4.669 4.350 0.000 0.000 0.259 169 E C -0.061 176.425 176.600 -0.191 0.000 0.966 169 E CA 0.252 56.558 56.400 -0.157 0.000 0.937 169 E CB 1.369 30.968 29.700 -0.168 0.000 0.923 169 E HN 0.174 nan 8.360 nan 0.000 0.468 170 V N 5.328 125.110 119.914 -0.220 0.000 2.328 170 V HA 0.145 4.265 4.120 0.000 0.000 0.278 170 V C -0.792 175.224 176.094 -0.131 0.000 1.021 170 V CA -0.503 61.735 62.300 -0.103 0.000 0.838 170 V CB -0.015 31.782 31.823 -0.044 0.000 0.999 170 V HN 0.497 nan 8.190 nan 0.000 0.447 171 Y N 2.434 122.900 120.300 0.276 0.000 2.323 171 Y HA 0.577 5.127 4.550 0.000 0.000 0.331 171 Y C 0.837 177.015 175.900 0.462 0.000 1.092 171 Y CA -0.344 58.002 58.100 0.410 0.000 1.150 171 Y CB 1.894 40.638 38.460 0.473 0.000 1.200 171 Y HN 0.501 nan 8.280 nan 0.000 0.472 172 T N 2.640 117.584 114.554 0.649 0.000 2.879 172 T HA 0.234 4.584 4.350 0.000 0.000 0.290 172 T C -1.252 173.574 174.700 0.210 0.000 0.993 172 T CA -0.560 61.772 62.100 0.387 0.000 0.975 172 T CB 0.755 69.767 68.868 0.239 0.000 0.981 172 T HN 0.746 nan 8.240 nan 0.000 0.439 173 c N 4.851 123.353 118.600 -0.163 0.000 2.265 173 c HA 0.609 5.179 4.570 0.000 0.000 0.332 173 c C 0.160 174.121 174.090 -0.214 0.000 1.248 173 c CA -0.368 55.632 56.329 -0.549 0.000 1.727 173 c CB -0.546 41.459 42.510 -0.843 0.000 2.348 173 c HN 0.960 nan 8.230 nan 0.000 0.519 174 Q N 4.819 124.551 119.800 -0.113 0.000 2.322 174 Q HA 0.691 5.032 4.340 0.000 0.000 0.265 174 Q C -1.665 174.292 176.000 -0.072 0.000 0.985 174 Q CA -0.457 55.328 55.803 -0.029 0.000 0.849 174 Q CB 1.611 30.424 28.738 0.125 0.000 1.274 174 Q HN 0.657 nan 8.270 nan 0.000 0.449 175 V N 4.091 123.954 119.914 -0.087 0.000 2.444 175 V HA 0.389 4.509 4.120 0.000 0.000 0.294 175 V C -0.766 175.289 176.094 -0.066 0.000 1.022 175 V CA -0.610 61.624 62.300 -0.110 0.000 0.850 175 V CB 1.724 33.448 31.823 -0.166 0.000 0.992 175 V HN 0.852 nan 8.190 nan 0.000 0.426 176 E N 3.922 124.093 120.200 -0.049 0.000 2.176 176 E HA 0.567 4.917 4.350 0.000 0.000 0.267 176 E C -1.167 175.440 176.600 0.012 0.000 0.893 176 E CA -0.529 55.862 56.400 -0.016 0.000 0.761 176 E CB 1.631 31.323 29.700 -0.014 0.000 1.133 176 E HN 0.743 nan 8.360 nan 0.000 0.409 177 H N 3.650 122.659 119.070 -0.102 0.000 3.112 177 H HA 0.145 4.701 4.556 0.000 0.000 0.347 177 H C -2.485 172.810 175.328 -0.055 0.000 1.188 177 H CA -1.649 54.332 56.048 -0.111 0.000 1.240 177 H CB 2.309 31.964 29.762 -0.177 0.000 1.920 177 H HN 0.315 nan 8.280 nan 0.000 0.535 178 P HA -0.038 nan 4.420 nan 0.000 0.251 178 P C 0.649 177.914 177.300 -0.058 0.000 1.251 178 P CA 0.560 63.525 63.100 -0.226 0.000 0.763 178 P CB -0.118 31.428 31.700 -0.257 0.000 1.067 179 S N -1.490 114.290 115.700 0.132 0.000 2.540 179 S HA 0.238 4.708 4.470 0.000 0.000 0.218 179 S C 0.633 175.310 174.600 0.127 0.000 0.977 179 S CA -0.282 58.033 58.200 0.192 0.000 0.918 179 S CB -0.626 62.766 63.200 0.320 0.000 0.806 179 S HN 0.061 nan 8.310 nan 0.000 0.496 180 V N -1.175 118.797 119.914 0.097 0.000 2.876 180 V HA 0.715 4.835 4.120 0.000 0.000 0.312 180 V C 0.759 176.867 176.094 0.025 0.000 1.085 180 V CA -0.191 62.141 62.300 0.053 0.000 0.945 180 V CB 1.270 33.119 31.823 0.043 0.000 1.017 180 V HN 0.242 nan 8.190 nan 0.000 0.428 181 T N -0.790 113.772 114.554 0.014 0.000 3.051 181 T HA 0.254 4.604 4.350 0.000 0.000 0.255 181 T C 0.703 175.401 174.700 -0.003 0.000 1.085 181 T CA 0.633 62.735 62.100 0.004 0.000 1.109 181 T CB -0.093 68.777 68.868 0.003 0.000 0.921 181 T HN 0.832 nan 8.240 nan 0.000 0.488 182 S N 2.402 118.099 115.700 -0.004 0.000 2.568 182 S HA 0.652 5.122 4.470 0.000 0.000 0.293 182 S C -2.901 171.689 174.600 -0.016 0.000 1.089 182 S CA -1.448 56.743 58.200 -0.014 0.000 0.945 182 S CB 1.842 65.031 63.200 -0.017 0.000 1.077 182 S HN 0.195 nan 8.310 nan 0.000 0.485 183 P HA 0.243 nan 4.420 nan 0.000 0.269 183 P C -1.093 176.183 177.300 -0.040 0.000 1.215 183 P CA -0.362 62.718 63.100 -0.032 0.000 0.780 183 P CB 0.388 32.063 31.700 -0.042 0.000 0.898 184 L N 1.856 123.052 121.223 -0.045 0.000 2.312 184 L HA 0.414 4.754 4.340 0.000 0.000 0.281 184 L C 1.026 177.861 176.870 -0.058 0.000 1.070 184 L CA -0.223 54.589 54.840 -0.047 0.000 0.805 184 L CB 1.021 43.049 42.059 -0.051 0.000 1.174 184 L HN 0.456 nan 8.230 nan 0.000 0.434 185 T N 0.103 114.628 114.554 -0.048 0.000 2.841 185 T HA 0.751 5.101 4.350 0.000 0.000 0.283 185 T C -0.556 174.133 174.700 -0.019 0.000 1.000 185 T CA -0.763 61.308 62.100 -0.047 0.000 0.977 185 T CB 1.923 70.756 68.868 -0.059 0.000 0.979 185 T HN 0.187 nan 8.240 nan 0.000 0.446 186 V N 3.194 123.101 119.914 -0.011 0.000 2.588 186 V HA 0.529 4.649 4.120 0.000 0.000 0.304 186 V C -0.311 175.842 176.094 0.098 0.000 1.042 186 V CA -0.929 61.395 62.300 0.039 0.000 0.877 186 V CB 1.721 33.568 31.823 0.039 0.000 0.996 186 V HN 1.072 nan 8.190 nan 0.000 0.425 187 E N 2.944 123.231 120.200 0.145 0.000 2.227 187 E HA 0.526 4.877 4.350 0.000 0.000 0.268 187 E C -1.620 175.179 176.600 0.332 0.000 0.907 187 E CA -0.891 55.649 56.400 0.232 0.000 0.786 187 E CB 2.569 32.362 29.700 0.155 0.000 1.191 187 E HN 0.589 nan 8.360 nan 0.000 0.411 188 W N 3.110 124.549 121.300 0.232 0.000 2.411 188 W HA 0.329 4.989 4.660 0.000 0.000 0.317 188 W C -0.730 175.923 176.519 0.223 0.000 1.030 188 W CA -1.018 56.458 57.345 0.218 0.000 1.239 188 W CB 1.356 30.962 29.460 0.244 0.000 1.304 188 W HN 0.510 nan 8.180 nan 0.000 0.437 189 R N 5.201 125.450 120.500 -0.418 0.000 2.202 189 R HA 0.634 4.974 4.340 0.000 0.000 0.334 189 R C 0.300 176.054 176.300 -0.910 0.000 1.036 189 R CA -0.184 55.651 56.100 -0.443 0.000 0.878 189 R CB 0.724 30.868 30.300 -0.260 0.000 1.067 189 R HN 0.606 nan 8.270 nan 0.000 0.457 190 A N 0.000 122.425 122.820 -0.659 0.000 2.254 190 A HA 0.000 4.320 4.320 0.000 0.000 0.244 190 A CA 0.000 51.688 52.037 -0.581 0.000 0.836 190 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486