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 2vpx_1_F DATA FIRST_RESID 1 DATA SEQUENCE MPRYAMAIDL SLCVGCAACA VACKMENEVP PGVFNLWIRE REVGEYPNLV DATA SEQUENCE VEFRPEQCLH CENPPCVPVC PTGASYQTKD GLVLVDPKKC IACGACIAAC DATA SEQUENCE PYDARYLHPA GYVSKCTFCA HRLEKGKVPA CVETCPTYCR TFGDLEDPES DATA SEQUENCE PVAKALKAAE RVDVLRPEQG TRPKLFYLNA PSKKGLTRES EVHH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.235 176.300 -0.108 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.056 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 2 P HA 0.574 nan 4.420 nan 0.000 0.301 2 P C -0.931 176.190 177.300 -0.299 0.000 1.309 2 P CA -0.384 62.545 63.100 -0.285 0.000 0.782 2 P CB 0.764 32.166 31.700 -0.497 0.000 1.282 3 R N 0.131 120.453 120.500 -0.296 0.000 2.472 3 R HA 0.312 4.652 4.340 -0.000 0.000 0.294 3 R C -0.806 175.396 176.300 -0.164 0.000 1.243 3 R CA -0.442 55.559 56.100 -0.166 0.000 1.023 3 R CB 0.406 30.673 30.300 -0.056 0.000 1.157 3 R HN 0.546 nan 8.270 nan 0.000 0.530 4 Y N 1.551 121.850 120.300 -0.003 0.000 2.544 4 Y HA 0.189 4.739 4.550 -0.000 0.000 0.330 4 Y C 0.876 176.772 175.900 -0.007 0.000 1.136 4 Y CA 0.092 58.138 58.100 -0.090 0.000 1.417 4 Y CB 0.911 39.441 38.460 0.116 0.000 1.229 4 Y HN 0.562 nan 8.280 nan 0.000 0.532 5 A N 4.024 126.762 122.820 -0.137 0.000 2.594 5 A HA 0.791 5.111 4.320 -0.000 0.000 0.291 5 A C -1.598 175.865 177.584 -0.201 0.000 1.105 5 A CA -0.933 51.128 52.037 0.041 0.000 0.694 5 A CB 1.794 20.959 19.000 0.274 0.000 1.291 5 A HN 0.679 nan 8.150 nan 0.000 0.410 6 M N 0.906 120.594 119.600 0.147 0.000 2.393 6 M HA 0.785 5.265 4.480 -0.000 0.000 0.316 6 M C -0.677 175.714 176.300 0.152 0.000 1.087 6 M CA -0.132 55.258 55.300 0.151 0.000 0.937 6 M CB 1.905 34.644 32.600 0.232 0.000 1.668 6 M HN 1.506 nan 8.290 nan 0.000 0.438 7 A N 5.373 128.256 122.820 0.105 0.000 2.386 7 A HA 0.896 5.216 4.320 -0.000 0.000 0.311 7 A C -1.438 176.174 177.584 0.047 0.000 1.068 7 A CA -0.653 51.445 52.037 0.102 0.000 0.743 7 A CB 1.074 20.134 19.000 0.100 0.000 1.258 7 A HN 0.860 nan 8.150 nan 0.000 0.429 8 I N 1.872 122.459 120.570 0.029 0.000 2.439 8 I HA 0.227 4.397 4.170 -0.000 0.000 0.285 8 I C -0.992 175.213 176.117 0.146 0.000 1.021 8 I CA -0.561 60.786 61.300 0.078 0.000 1.091 8 I CB 2.010 40.064 38.000 0.091 0.000 1.242 8 I HN 0.626 nan 8.210 nan 0.000 0.439 9 D N 7.228 127.699 120.400 0.117 0.000 2.374 9 D HA 0.177 4.817 4.640 -0.000 0.000 0.240 9 D C 0.888 177.267 176.300 0.132 0.000 1.229 9 D CA -0.007 54.063 54.000 0.118 0.000 0.895 9 D CB 1.015 41.867 40.800 0.087 0.000 1.046 9 D HN 0.479 nan 8.370 nan 0.000 0.498 10 L N 2.665 123.986 121.223 0.162 0.000 2.465 10 L HA -0.111 4.229 4.340 -0.000 0.000 0.224 10 L C 2.245 179.196 176.870 0.136 0.000 1.145 10 L CA 0.600 55.534 54.840 0.158 0.000 0.834 10 L CB -0.386 41.755 42.059 0.138 0.000 0.944 10 L HN 0.355 nan 8.230 nan 0.000 0.451 11 S N -0.490 115.274 115.700 0.107 0.000 2.489 11 S HA -0.000 4.470 4.470 -0.000 0.000 0.228 11 S C 1.658 176.307 174.600 0.082 0.000 0.995 11 S CA 0.464 58.718 58.200 0.091 0.000 0.934 11 S CB -0.082 63.159 63.200 0.069 0.000 0.771 11 S HN 0.461 nan 8.310 nan 0.000 0.522 12 L N 0.212 121.480 121.223 0.076 0.000 2.575 12 L HA 0.346 4.686 4.340 -0.000 0.000 0.228 12 L C 1.170 178.050 176.870 0.016 0.000 1.075 12 L CA -0.430 54.439 54.840 0.049 0.000 0.867 12 L CB -0.063 42.032 42.059 0.060 0.000 1.097 12 L HN 0.334 nan 8.230 nan 0.000 0.485 13 C N 1.774 121.100 119.300 0.044 0.000 2.634 13 C HA 0.129 4.589 4.460 -0.000 0.000 0.418 13 C C 1.885 176.768 174.990 -0.178 0.000 1.373 13 C CA -0.148 58.870 59.018 0.000 0.000 1.756 13 C CB 0.325 28.128 27.740 0.105 0.000 2.589 13 C HN 0.360 nan 8.230 nan 0.000 0.602 14 V N 3.667 123.353 119.914 -0.380 0.000 3.528 14 V HA 0.429 4.549 4.120 -0.000 0.000 0.294 14 V C 1.358 176.881 176.094 -0.952 0.000 1.404 14 V CA 0.742 62.516 62.300 -0.878 0.000 1.065 14 V CB -0.566 30.973 31.823 -0.474 0.000 0.904 14 V HN 1.586 nan 8.190 nan 0.000 0.435 15 G N 1.575 110.151 108.800 -0.374 0.000 2.225 15 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.267 15 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.267 15 G C 0.383 175.253 174.900 -0.050 0.000 1.024 15 G CA 0.442 45.507 45.100 -0.058 0.000 0.784 15 G HN 1.506 nan 8.290 nan 0.000 0.507 16 C N -1.217 118.021 119.300 -0.102 0.000 2.652 16 C HA 0.777 5.237 4.460 -0.000 0.000 0.412 16 C C 1.421 176.400 174.990 -0.018 0.000 1.294 16 C CA -0.201 58.782 59.018 -0.058 0.000 2.127 16 C CB 1.069 28.766 27.740 -0.071 0.000 2.691 16 C HN 1.702 nan 8.230 nan 0.000 0.615 17 A N 2.220 125.043 122.820 0.005 0.000 3.282 17 A HA 0.619 4.939 4.320 -0.000 0.000 0.287 17 A C 1.529 179.124 177.584 0.018 0.000 1.366 17 A CA 0.316 52.365 52.037 0.020 0.000 1.069 17 A CB -0.776 18.249 19.000 0.042 0.000 1.109 17 A HN 1.542 nan 8.150 nan 0.000 0.638 18 A N -0.247 122.570 122.820 -0.005 0.000 1.902 18 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 18 A C 2.303 179.883 177.584 -0.005 0.000 1.181 18 A CA 1.906 53.937 52.037 -0.010 0.000 0.623 18 A CB -1.291 17.689 19.000 -0.034 0.000 0.818 18 A HN 1.293 nan 8.150 nan 0.000 0.443 19 C N -1.211 118.083 119.300 -0.010 0.000 2.453 19 C HA 0.212 4.672 4.460 -0.000 0.000 0.277 19 C C 2.899 177.906 174.990 0.028 0.000 1.262 19 C CA 0.523 59.536 59.018 -0.008 0.000 1.718 19 C CB -1.475 26.255 27.740 -0.018 0.000 2.031 19 C HN 0.681 nan 8.230 nan 0.000 0.480 20 A N 1.133 123.982 122.820 0.048 0.000 1.908 20 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 20 A C 2.406 180.060 177.584 0.116 0.000 1.181 20 A CA 2.561 54.660 52.037 0.103 0.000 0.627 20 A CB -0.925 18.145 19.000 0.116 0.000 0.818 20 A HN 0.557 nan 8.150 nan 0.000 0.445 21 V N -0.485 119.478 119.914 0.080 0.000 2.488 21 V HA -0.125 3.995 4.120 -0.000 0.000 0.246 21 V C 2.993 179.118 176.094 0.051 0.000 1.046 21 V CA 1.544 63.888 62.300 0.073 0.000 1.053 21 V CB -1.134 30.720 31.823 0.052 0.000 0.679 21 V HN 0.608 nan 8.190 nan 0.000 0.458 22 A N -0.755 122.086 122.820 0.034 0.000 1.908 22 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 22 A C 2.433 180.040 177.584 0.039 0.000 1.181 22 A CA 2.139 54.189 52.037 0.022 0.000 0.627 22 A CB -1.199 17.800 19.000 -0.001 0.000 0.818 22 A HN 0.596 nan 8.150 nan 0.000 0.445 23 C N -0.344 118.989 119.300 0.055 0.000 2.413 23 C HA -0.128 4.332 4.460 -0.000 0.000 0.278 23 C C 2.661 177.699 174.990 0.080 0.000 1.224 23 C CA 1.674 60.740 59.018 0.081 0.000 1.732 23 C CB -0.996 26.809 27.740 0.109 0.000 2.050 23 C HN 0.558 nan 8.230 nan 0.000 0.463 24 K N -0.032 120.414 120.400 0.076 0.000 2.160 24 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 24 K C 1.988 178.602 176.600 0.022 0.000 1.047 24 K CA 1.499 57.809 56.287 0.038 0.000 0.930 24 K CB -0.348 32.173 32.500 0.036 0.000 0.720 24 K HN 0.547 nan 8.250 nan 0.000 0.450 25 M N -0.270 119.349 119.600 0.030 0.000 2.216 25 M HA -0.076 4.404 4.480 -0.000 0.000 0.264 25 M C 2.081 178.393 176.300 0.021 0.000 1.080 25 M CA 1.230 56.542 55.300 0.020 0.000 1.153 25 M CB -0.746 31.866 32.600 0.019 0.000 1.356 25 M HN 0.046 nan 8.290 nan 0.000 0.432 26 E N 1.389 121.611 120.200 0.036 0.000 2.031 26 E HA -0.160 4.189 4.350 -0.000 0.000 0.193 26 E C 1.051 177.662 176.600 0.018 0.000 0.994 26 E CA 1.742 58.169 56.400 0.045 0.000 0.800 26 E CB -0.131 29.625 29.700 0.094 0.000 0.752 26 E HN 0.576 nan 8.360 nan 0.000 0.447 27 N N 0.452 119.182 118.700 0.050 0.000 2.314 27 N HA 0.078 4.818 4.740 -0.000 0.000 0.200 27 N C -0.897 174.646 175.510 0.055 0.000 1.135 27 N CA 0.351 53.430 53.050 0.049 0.000 0.835 27 N CB 0.367 38.928 38.487 0.123 0.000 0.989 27 N HN 0.148 nan 8.380 nan 0.000 0.478 28 E N 0.128 120.346 120.200 0.030 0.000 2.165 28 E HA -0.195 4.155 4.350 -0.000 0.000 0.203 28 E C -0.798 175.818 176.600 0.027 0.000 1.335 28 E CA -0.034 56.379 56.400 0.022 0.000 0.708 28 E CB -1.314 28.403 29.700 0.028 0.000 1.105 28 E HN 0.136 nan 8.360 nan 0.000 0.346 29 V N 1.085 121.000 119.914 0.002 0.000 2.521 29 V HA 0.113 4.233 4.120 -0.000 0.000 0.286 29 V C -1.414 174.567 176.094 -0.187 0.000 1.034 29 V CA -1.095 61.169 62.300 -0.060 0.000 1.045 29 V CB 0.325 32.108 31.823 -0.068 0.000 0.974 29 V HN 0.172 nan 8.190 nan 0.000 0.480 30 P HA 0.217 nan 4.420 nan 0.000 0.270 30 P C -2.659 174.412 177.300 -0.382 0.000 1.223 30 P CA -1.406 61.510 63.100 -0.306 0.000 0.785 30 P CB -0.292 31.158 31.700 -0.417 0.000 0.923 31 P HA 0.079 nan 4.420 nan 0.000 0.266 31 P C 1.036 178.123 177.300 -0.355 0.000 1.195 31 P CA 1.264 64.188 63.100 -0.293 0.000 0.768 31 P CB 0.025 31.623 31.700 -0.170 0.000 0.838 32 G N 0.879 109.432 108.800 -0.411 0.000 2.217 32 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.246 32 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.246 32 G C -0.025 174.606 174.900 -0.449 0.000 0.990 32 G CA 0.200 45.117 45.100 -0.304 0.000 0.627 32 G HN 0.728 nan 8.290 nan 0.000 0.522 33 V N -2.727 116.673 119.914 -0.856 0.000 2.962 33 V HA 0.953 5.073 4.120 -0.000 0.000 0.313 33 V C -0.730 174.612 176.094 -1.254 0.000 1.099 33 V CA -1.839 59.909 62.300 -0.920 0.000 0.971 33 V CB 1.947 33.103 31.823 -1.111 0.000 1.028 33 V HN 0.503 nan 8.190 nan 0.000 0.430 34 F N 0.996 120.706 119.950 -0.400 0.000 2.561 34 F HA 0.542 5.069 4.527 -0.000 0.000 0.313 34 F C 1.042 176.989 175.800 0.245 0.000 1.126 34 F CA -0.584 57.392 58.000 -0.040 0.000 0.918 34 F CB 2.209 41.293 39.000 0.140 0.000 1.199 34 F HN 0.557 nan 8.300 nan 0.000 0.444 35 N N 1.001 119.960 118.700 0.432 0.000 2.376 35 N HA 0.046 4.786 4.740 -0.000 0.000 0.177 35 N C -0.666 175.094 175.510 0.417 0.000 1.024 35 N CA 0.474 53.811 53.050 0.479 0.000 0.893 35 N CB 0.513 39.200 38.487 0.334 0.000 0.980 35 N HN 0.271 nan 8.380 nan 0.000 0.439 36 L N 0.291 121.764 121.223 0.417 0.000 2.455 36 L HA 0.451 4.791 4.340 -0.000 0.000 0.264 36 L C -1.871 175.203 176.870 0.339 0.000 0.968 36 L CA -0.822 54.113 54.840 0.159 0.000 0.827 36 L CB 1.007 43.116 42.059 0.082 0.000 1.317 36 L HN 0.128 nan 8.230 nan 0.000 0.407 37 W N 4.199 125.534 121.300 0.058 0.000 3.075 37 W HA 0.840 5.500 4.660 -0.000 0.000 0.334 37 W C -1.851 174.663 176.519 -0.009 0.000 1.243 37 W CA -1.018 56.293 57.345 -0.057 0.000 1.170 37 W CB 0.657 30.005 29.460 -0.186 0.000 1.452 37 W HN 0.297 nan 8.180 nan 0.000 0.572 38 I N 2.525 123.180 120.570 0.143 0.000 2.493 38 I HA 0.530 4.700 4.170 -0.000 0.000 0.298 38 I C -0.218 175.999 176.117 0.168 0.000 0.998 38 I CA -1.320 60.033 61.300 0.088 0.000 1.137 38 I CB 1.438 39.493 38.000 0.092 0.000 1.310 38 I HN 0.729 nan 8.210 nan 0.000 0.445 39 R N 3.831 124.403 120.500 0.121 0.000 2.534 39 R HA 0.535 4.875 4.340 -0.000 0.000 0.301 39 R C -0.986 175.333 176.300 0.031 0.000 0.961 39 R CA -0.494 55.669 56.100 0.105 0.000 0.871 39 R CB 1.963 32.332 30.300 0.114 0.000 1.170 39 R HN 0.808 nan 8.270 nan 0.000 0.446 40 E N 4.134 124.329 120.200 -0.009 0.000 2.224 40 E HA 0.342 4.692 4.350 -0.000 0.000 0.265 40 E C -1.535 174.979 176.600 -0.144 0.000 0.878 40 E CA -0.813 55.517 56.400 -0.116 0.000 0.759 40 E CB 1.570 31.240 29.700 -0.050 0.000 1.164 40 E HN 0.527 nan 8.360 nan 0.000 0.414 41 R N 3.137 123.507 120.500 -0.217 0.000 2.604 41 R HA 0.205 4.545 4.340 -0.000 0.000 0.281 41 R C -1.192 174.993 176.300 -0.193 0.000 1.020 41 R CA -0.656 55.347 56.100 -0.163 0.000 0.899 41 R CB 1.491 31.718 30.300 -0.122 0.000 1.205 41 R HN 0.732 nan 8.270 nan 0.000 0.450 42 E N 2.723 122.838 120.200 -0.143 0.000 2.242 42 E HA 0.442 4.792 4.350 -0.000 0.000 0.275 42 E C -1.178 175.364 176.600 -0.097 0.000 1.002 42 E CA -0.890 55.436 56.400 -0.124 0.000 0.841 42 E CB 2.066 31.713 29.700 -0.089 0.000 1.109 42 E HN 0.142 nan 8.360 nan 0.000 0.394 43 V N 2.339 122.203 119.914 -0.082 0.000 2.483 43 V HA 0.562 4.682 4.120 -0.000 0.000 0.297 43 V C 0.368 176.433 176.094 -0.047 0.000 1.027 43 V CA -0.301 61.959 62.300 -0.066 0.000 0.855 43 V CB 1.318 33.103 31.823 -0.063 0.000 0.995 43 V HN 0.884 nan 8.190 nan 0.000 0.424 44 G N 2.314 111.090 108.800 -0.039 0.000 2.887 44 G HA2 0.772 4.732 3.960 -0.000 0.000 0.277 44 G HA3 0.772 4.732 3.960 -0.000 0.000 0.277 44 G C -0.760 174.139 174.900 -0.002 0.000 1.346 44 G CA -0.443 44.646 45.100 -0.019 0.000 1.058 44 G HN 0.616 nan 8.290 nan 0.000 0.535 45 E N -1.600 118.614 120.200 0.024 0.000 7.503 45 E HA -0.206 4.144 4.350 -0.000 0.000 0.240 45 E C 0.116 176.764 176.600 0.079 0.000 0.847 45 E CA 0.184 56.615 56.400 0.052 0.000 1.600 45 E CB -1.026 28.690 29.700 0.027 0.000 0.902 45 E HN 0.771 nan 8.360 nan 0.000 0.263 46 Y N 6.001 126.297 120.300 -0.007 0.000 1.807 46 Y HA -0.313 4.237 4.550 -0.000 0.000 0.160 46 Y C -0.652 175.247 175.900 -0.002 0.000 1.054 46 Y CA 3.360 61.458 58.100 -0.004 0.000 0.792 46 Y CB -1.895 36.565 38.460 -0.001 0.000 0.659 46 Y HN 0.525 nan 8.280 nan 0.000 0.624 47 P HA -0.107 nan 4.420 nan 0.000 0.226 47 P C -0.326 176.770 177.300 -0.340 0.000 1.146 47 P CA 1.879 64.484 63.100 -0.825 0.000 0.773 47 P CB -0.067 31.292 31.700 -0.568 0.000 0.772 48 N N -0.306 118.279 118.700 -0.192 0.000 2.622 48 N HA 0.152 4.892 4.740 -0.000 0.000 0.304 48 N C -0.705 174.777 175.510 -0.047 0.000 1.844 48 N CA -0.404 52.588 53.050 -0.097 0.000 0.886 48 N CB 0.602 39.043 38.487 -0.077 0.000 1.366 48 N HN 0.051 nan 8.380 nan 0.000 0.491 49 L N 1.227 122.436 121.223 -0.024 0.000 2.326 49 L HA 0.478 4.818 4.340 -0.000 0.000 0.278 49 L C -0.182 176.681 176.870 -0.012 0.000 1.092 49 L CA -0.457 54.383 54.840 0.001 0.000 0.810 49 L CB 1.476 43.560 42.059 0.043 0.000 1.153 49 L HN -0.108 nan 8.230 nan 0.000 0.439 50 V N 4.809 124.705 119.914 -0.029 0.000 2.686 50 V HA 0.542 4.662 4.120 -0.000 0.000 0.306 50 V C -0.779 175.262 176.094 -0.089 0.000 1.065 50 V CA -0.731 61.544 62.300 -0.041 0.000 0.894 50 V CB 2.431 34.230 31.823 -0.041 0.000 1.004 50 V HN 0.425 nan 8.190 nan 0.000 0.424 51 V N 3.709 123.547 119.914 -0.126 0.000 2.487 51 V HA 0.507 4.627 4.120 -0.000 0.000 0.298 51 V C -0.225 175.619 176.094 -0.417 0.000 1.028 51 V CA -0.624 61.489 62.300 -0.312 0.000 0.860 51 V CB 1.851 33.415 31.823 -0.433 0.000 0.991 51 V HN 0.938 nan 8.190 nan 0.000 0.427 52 E N 3.937 123.874 120.200 -0.439 0.000 2.133 52 E HA 0.522 4.872 4.350 -0.000 0.000 0.274 52 E C -1.736 174.591 176.600 -0.455 0.000 0.930 52 E CA -0.548 55.661 56.400 -0.318 0.000 0.770 52 E CB 1.032 30.618 29.700 -0.190 0.000 1.104 52 E HN 0.535 nan 8.360 nan 0.000 0.403 53 F N 3.937 123.871 119.950 -0.027 0.000 2.411 53 F HA 0.442 4.969 4.527 -0.000 0.000 0.352 53 F C 0.560 176.340 175.800 -0.034 0.000 1.123 53 F CA -0.791 57.198 58.000 -0.019 0.000 1.044 53 F CB 1.316 40.315 39.000 -0.000 0.000 1.135 53 F HN 0.220 nan 8.300 nan 0.000 0.461 54 R N 4.688 125.241 120.500 0.089 0.000 2.500 54 R HA 0.429 4.769 4.340 -0.000 0.000 0.299 54 R C -3.248 173.068 176.300 0.027 0.000 1.038 54 R CA -1.903 54.194 56.100 -0.005 0.000 0.903 54 R CB 2.171 32.352 30.300 -0.199 0.000 1.177 54 R HN 0.256 nan 8.270 nan 0.000 0.455 55 P HA 0.248 nan 4.420 nan 0.000 0.285 55 P C -1.180 176.057 177.300 -0.104 0.000 1.259 55 P CA -0.281 62.804 63.100 -0.026 0.000 0.794 55 P CB 1.222 32.929 31.700 0.011 0.000 0.940 56 E N 1.877 121.767 120.200 -0.517 0.000 2.256 56 E HA 0.508 4.858 4.350 -0.000 0.000 0.267 56 E C -0.413 175.504 176.600 -1.138 0.000 0.892 56 E CA -0.644 55.328 56.400 -0.713 0.000 0.775 56 E CB 1.828 31.099 29.700 -0.714 0.000 1.207 56 E HN 0.471 nan 8.360 nan 0.000 0.420 57 Q N -0.205 119.177 119.800 -0.697 0.000 2.919 57 Q HA 0.293 4.633 4.340 -0.000 0.000 0.323 57 Q C -1.068 174.801 176.000 -0.218 0.000 0.829 57 Q CA -0.981 54.543 55.803 -0.464 0.000 0.803 57 Q CB 0.588 29.200 28.738 -0.210 0.000 1.423 57 Q HN 0.582 nan 8.270 nan 0.000 0.478 58 C N 1.528 120.751 119.300 -0.129 0.000 2.596 58 C HA 0.206 4.666 4.460 -0.000 0.000 0.414 58 C C 1.350 176.154 174.990 -0.310 0.000 1.396 58 C CA -0.046 58.812 59.018 -0.266 0.000 1.698 58 C CB -1.181 26.259 27.740 -0.501 0.000 2.572 58 C HN 0.654 nan 8.230 nan 0.000 0.604 59 L N 5.900 126.905 121.223 -0.363 0.000 2.592 59 L HA 0.192 4.532 4.340 -0.000 0.000 0.227 59 L C 1.072 177.791 176.870 -0.252 0.000 1.127 59 L CA -0.026 54.620 54.840 -0.322 0.000 0.884 59 L CB -0.708 41.061 42.059 -0.483 0.000 1.065 59 L HN 0.772 nan 8.230 nan 0.000 0.457 60 H N -0.303 118.534 119.070 -0.389 0.000 2.506 60 H HA -0.162 4.394 4.556 -0.000 0.000 0.323 60 H C 0.418 175.618 175.328 -0.213 0.000 1.076 60 H CA 0.241 56.063 56.048 -0.375 0.000 1.108 60 H CB -1.601 27.745 29.762 -0.693 0.000 1.569 60 H HN 0.416 nan 8.280 nan 0.000 0.399 61 C N 0.458 119.688 119.300 -0.118 0.000 2.641 61 C HA -0.065 4.395 4.460 -0.000 0.000 0.412 61 C C 2.296 177.279 174.990 -0.010 0.000 1.312 61 C CA 0.206 59.185 59.018 -0.065 0.000 1.838 61 C CB 0.235 27.965 27.740 -0.017 0.000 2.682 61 C HN 0.718 nan 8.230 nan 0.000 0.627 62 E N 0.731 120.936 120.200 0.008 0.000 2.435 62 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 62 E C 0.530 177.150 176.600 0.033 0.000 1.029 62 E CA 0.573 56.993 56.400 0.034 0.000 0.865 62 E CB 0.089 29.818 29.700 0.049 0.000 0.833 62 E HN 0.686 nan 8.360 nan 0.000 0.510 63 N N 0.493 119.211 118.700 0.030 0.000 2.733 63 N HA 0.132 4.872 4.740 -0.000 0.000 0.271 63 N C -2.845 172.685 175.510 0.033 0.000 1.720 63 N CA -1.933 51.136 53.050 0.033 0.000 0.803 63 N CB 0.968 39.477 38.487 0.037 0.000 1.208 63 N HN -0.167 nan 8.380 nan 0.000 0.498 64 P HA 0.180 nan 4.420 nan 0.000 0.264 64 P C -2.049 175.265 177.300 0.022 0.000 1.229 64 P CA -0.943 62.169 63.100 0.020 0.000 0.780 64 P CB 1.136 32.831 31.700 -0.008 0.000 0.808 65 P HA -0.091 nan 4.420 nan 0.000 0.230 65 P C 1.169 178.476 177.300 0.012 0.000 1.158 65 P CA 0.749 63.861 63.100 0.019 0.000 0.769 65 P CB -0.377 31.331 31.700 0.014 0.000 0.807 66 C N -3.451 115.854 119.300 0.008 0.000 2.514 66 C HA 0.135 4.595 4.460 -0.000 0.000 0.271 66 C C 2.445 177.436 174.990 0.002 0.000 1.399 66 C CA -0.305 58.713 59.018 0.000 0.000 1.765 66 C CB -1.777 25.957 27.740 -0.011 0.000 1.893 66 C HN 0.035 nan 8.230 nan 0.000 0.531 67 V N 2.290 122.208 119.914 0.007 0.000 2.256 67 V HA -0.014 4.106 4.120 -0.000 0.000 0.240 67 V C 0.212 176.324 176.094 0.030 0.000 1.036 67 V CA 2.026 64.339 62.300 0.021 0.000 1.008 67 V CB -1.638 30.201 31.823 0.027 0.000 0.648 67 V HN 0.227 nan 8.190 nan 0.000 0.453 68 P HA -0.141 nan 4.420 nan 0.000 0.219 68 P C 1.729 179.042 177.300 0.021 0.000 1.144 68 P CA 1.287 64.402 63.100 0.025 0.000 0.806 68 P CB 0.025 31.737 31.700 0.021 0.000 0.771 69 V N -1.584 118.341 119.914 0.018 0.000 3.129 69 V HA -0.043 4.077 4.120 -0.000 0.000 0.259 69 V C 1.109 177.214 176.094 0.017 0.000 1.116 69 V CA 0.360 62.669 62.300 0.015 0.000 1.127 69 V CB -0.375 31.454 31.823 0.010 0.000 0.742 69 V HN 0.148 nan 8.190 nan 0.000 0.474 70 C N 3.137 122.450 119.300 0.023 0.000 2.629 70 C HA 0.266 4.726 4.460 -0.000 0.000 0.410 70 C C 0.104 175.111 174.990 0.027 0.000 1.339 70 C CA -0.947 58.088 59.018 0.028 0.000 1.810 70 C CB 0.588 28.352 27.740 0.039 0.000 2.549 70 C HN 0.448 nan 8.230 nan 0.000 0.589 71 P HA 0.027 nan 4.420 nan 0.000 0.222 71 P C 1.455 178.767 177.300 0.021 0.000 1.157 71 P CA 1.218 64.330 63.100 0.020 0.000 0.816 71 P CB 0.012 31.722 31.700 0.017 0.000 0.813 72 T N -1.434 113.135 114.554 0.025 0.000 2.896 72 T HA 0.206 4.556 4.350 -0.000 0.000 0.263 72 T C 1.392 176.108 174.700 0.027 0.000 1.050 72 T CA 1.716 63.830 62.100 0.024 0.000 1.140 72 T CB -0.706 68.178 68.868 0.027 0.000 0.877 72 T HN 0.322 nan 8.240 nan 0.000 0.457 73 G N 0.013 108.839 108.800 0.043 0.000 2.163 73 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.213 73 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.213 73 G C 0.964 175.922 174.900 0.096 0.000 0.991 73 G CA 0.340 45.474 45.100 0.056 0.000 0.653 73 G HN 0.665 nan 8.290 nan 0.000 0.518 74 A N -0.183 122.696 122.820 0.099 0.000 2.066 74 A HA 0.530 4.850 4.320 -0.000 0.000 0.218 74 A C 1.623 179.354 177.584 0.246 0.000 1.157 74 A CA 1.963 54.088 52.037 0.147 0.000 0.670 74 A CB -0.032 19.020 19.000 0.086 0.000 0.804 74 A HN 1.403 nan 8.150 nan 0.000 0.453 75 S N 0.153 115.950 115.700 0.162 0.000 2.404 75 S HA 0.560 5.030 4.470 -0.000 0.000 0.309 75 S C -0.682 174.014 174.600 0.160 0.000 1.076 75 S CA -0.687 57.564 58.200 0.086 0.000 1.095 75 S CB -0.308 62.913 63.200 0.035 0.000 0.972 75 S HN 0.444 nan 8.310 nan 0.000 0.484 76 Y N 1.770 122.079 120.300 0.016 0.000 2.576 76 Y HA 0.655 5.205 4.550 -0.000 0.000 0.346 76 Y C -0.591 175.329 175.900 0.034 0.000 1.018 76 Y CA -1.289 56.825 58.100 0.022 0.000 1.050 76 Y CB 1.041 39.514 38.460 0.021 0.000 1.280 76 Y HN 0.443 nan 8.280 nan 0.000 0.474 77 Q N 1.807 121.701 119.800 0.156 0.000 2.322 77 Q HA 0.443 4.783 4.340 -0.000 0.000 0.265 77 Q C -0.952 175.157 176.000 0.182 0.000 0.985 77 Q CA -0.668 55.181 55.803 0.077 0.000 0.849 77 Q CB 1.889 30.666 28.738 0.065 0.000 1.274 77 Q HN 0.961 nan 8.270 nan 0.000 0.449 78 T N 2.419 117.070 114.554 0.161 0.000 2.788 78 T HA 0.061 4.411 4.350 -0.000 0.000 0.287 78 T C 0.895 175.685 174.700 0.150 0.000 1.007 78 T CA -0.400 61.828 62.100 0.212 0.000 1.005 78 T CB 0.859 69.854 68.868 0.212 0.000 1.012 78 T HN 0.504 nan 8.240 nan 0.000 0.530 79 K N 0.950 121.430 120.400 0.133 0.000 2.360 79 K HA -0.027 4.293 4.320 -0.000 0.000 0.201 79 K C 1.041 177.676 176.600 0.058 0.000 1.046 79 K CA 1.248 57.585 56.287 0.084 0.000 0.945 79 K CB 0.023 32.562 32.500 0.065 0.000 0.750 79 K HN 0.485 nan 8.250 nan 0.000 0.464 80 D N -1.641 118.813 120.400 0.089 0.000 2.398 80 D HA 0.151 4.791 4.640 -0.000 0.000 0.210 80 D C 0.254 176.609 176.300 0.092 0.000 1.094 80 D CA 0.588 54.594 54.000 0.010 0.000 0.839 80 D CB 0.787 41.555 40.800 -0.055 0.000 0.963 80 D HN 0.257 nan 8.370 nan 0.000 0.506 81 G N 1.650 110.536 108.800 0.143 0.000 2.167 81 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.194 81 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.194 81 G C -0.075 174.936 174.900 0.186 0.000 1.027 81 G CA -0.437 44.754 45.100 0.152 0.000 0.717 81 G HN 0.235 nan 8.290 nan 0.000 0.501 82 L N 0.023 121.352 121.223 0.177 0.000 2.325 82 L HA 0.732 5.072 4.340 -0.000 0.000 0.278 82 L C 0.385 177.318 176.870 0.105 0.000 1.023 82 L CA -1.403 53.513 54.840 0.127 0.000 0.811 82 L CB 2.025 44.135 42.059 0.085 0.000 1.249 82 L HN -0.074 nan 8.230 nan 0.000 0.431 83 V N 4.492 124.520 119.914 0.189 0.000 2.394 83 V HA 0.504 4.624 4.120 -0.000 0.000 0.282 83 V C 0.145 176.127 176.094 -0.187 0.000 1.031 83 V CA -0.277 61.959 62.300 -0.107 0.000 0.881 83 V CB 1.631 33.349 31.823 -0.174 0.000 0.982 83 V HN 0.530 nan 8.190 nan 0.000 0.451 84 L N 4.561 125.508 121.223 -0.460 0.000 2.303 84 L HA 0.782 5.122 4.340 -0.000 0.000 0.256 84 L C -1.007 175.580 176.870 -0.472 0.000 1.034 84 L CA -1.070 53.497 54.840 -0.456 0.000 0.832 84 L CB 2.514 44.242 42.059 -0.550 0.000 1.403 84 L HN 0.299 nan 8.230 nan 0.000 0.419 85 V N -0.252 119.559 119.914 -0.172 0.000 2.588 85 V HA 0.319 4.439 4.120 -0.000 0.000 0.304 85 V C -1.136 175.037 176.094 0.131 0.000 1.042 85 V CA -0.536 61.764 62.300 -0.001 0.000 0.877 85 V CB 1.939 33.778 31.823 0.027 0.000 0.996 85 V HN 0.665 nan 8.190 nan 0.000 0.425 86 D N 6.487 127.035 120.400 0.247 0.000 2.373 86 D HA 0.369 5.009 4.640 -0.000 0.000 0.227 86 D C -1.568 174.727 176.300 -0.009 0.000 1.091 86 D CA -2.251 51.839 54.000 0.149 0.000 0.840 86 D CB 2.219 43.101 40.800 0.137 0.000 1.060 86 D HN 0.249 nan 8.370 nan 0.000 0.502 87 P HA -0.031 nan 4.420 nan 0.000 0.237 87 P C 0.857 178.025 177.300 -0.221 0.000 1.178 87 P CA 0.475 63.368 63.100 -0.344 0.000 0.766 87 P CB 0.469 31.513 31.700 -1.093 0.000 0.876 88 K N 0.419 120.733 120.400 -0.143 0.000 2.155 88 K HA -0.010 4.310 4.320 -0.000 0.000 0.203 88 K C 1.813 178.384 176.600 -0.048 0.000 1.052 88 K CA 1.175 57.406 56.287 -0.093 0.000 0.948 88 K CB -0.033 32.420 32.500 -0.078 0.000 0.728 88 K HN 0.076 nan 8.250 nan 0.000 0.448 89 K N -0.821 119.562 120.400 -0.029 0.000 2.353 89 K HA 0.126 4.446 4.320 -0.000 0.000 0.195 89 K C -0.078 176.531 176.600 0.015 0.000 1.031 89 K CA -0.188 56.096 56.287 -0.005 0.000 1.079 89 K CB 0.576 33.076 32.500 0.000 0.000 0.857 89 K HN 0.061 nan 8.250 nan 0.000 0.535 90 C N 2.420 121.733 119.300 0.021 0.000 2.651 90 C HA 0.170 4.630 4.460 -0.000 0.000 0.410 90 C C 1.510 176.536 174.990 0.060 0.000 1.372 90 C CA -0.734 58.316 59.018 0.055 0.000 1.707 90 C CB -1.019 26.778 27.740 0.096 0.000 2.501 90 C HN 0.560 nan 8.230 nan 0.000 0.598 91 I N 4.325 124.925 120.570 0.050 0.000 3.891 91 I HA 0.393 4.563 4.170 -0.000 0.000 0.331 91 I C 1.233 177.380 176.117 0.049 0.000 1.406 91 I CA 0.432 61.759 61.300 0.045 0.000 1.139 91 I CB -0.554 37.464 38.000 0.030 0.000 1.056 91 I HN 0.838 nan 8.210 nan 0.000 0.399 92 A N 1.468 124.326 122.820 0.063 0.000 2.511 92 A HA -0.274 4.046 4.320 -0.000 0.000 0.297 92 A C 1.485 179.090 177.584 0.035 0.000 1.476 92 A CA 1.097 53.167 52.037 0.054 0.000 0.757 92 A CB -2.360 16.675 19.000 0.060 0.000 1.072 92 A HN 1.033 nan 8.150 nan 0.000 0.413 93 C N -2.596 116.722 119.300 0.030 0.000 2.634 93 C HA 0.544 5.004 4.460 -0.000 0.000 0.268 93 C C 2.311 177.310 174.990 0.016 0.000 1.322 93 C CA 0.443 59.474 59.018 0.021 0.000 1.737 93 C CB -0.697 27.055 27.740 0.020 0.000 1.976 93 C HN 2.613 nan 8.230 nan 0.000 0.547 94 G N 0.694 109.504 108.800 0.017 0.000 2.184 94 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.264 94 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.264 94 G C 1.232 176.137 174.900 0.008 0.000 0.975 94 G CA 0.751 45.858 45.100 0.011 0.000 0.642 94 G HN 1.326 nan 8.290 nan 0.000 0.536 95 A N -0.044 122.782 122.820 0.010 0.000 1.978 95 A HA -0.007 4.313 4.320 -0.000 0.000 0.220 95 A C 2.857 180.444 177.584 0.005 0.000 1.170 95 A CA 2.665 54.707 52.037 0.007 0.000 0.636 95 A CB -1.169 17.837 19.000 0.010 0.000 0.810 95 A HN 1.761 nan 8.150 nan 0.000 0.448 96 C N -1.256 118.047 119.300 0.005 0.000 2.457 96 C HA 0.115 4.575 4.460 -0.000 0.000 0.278 96 C C 2.366 177.357 174.990 0.002 0.000 1.309 96 C CA 0.589 59.608 59.018 0.002 0.000 1.735 96 C CB -1.563 26.175 27.740 -0.003 0.000 1.992 96 C HN 0.507 nan 8.230 nan 0.000 0.493 97 I N 2.300 122.872 120.570 0.003 0.000 2.252 97 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 97 I C 3.079 179.198 176.117 0.003 0.000 1.102 97 I CA 1.601 62.906 61.300 0.009 0.000 1.385 97 I CB -0.482 37.525 38.000 0.011 0.000 1.064 97 I HN 0.369 nan 8.210 nan 0.000 0.414 98 A N 0.512 123.331 122.820 -0.001 0.000 1.933 98 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 98 A C 2.394 179.969 177.584 -0.015 0.000 1.175 98 A CA 1.884 53.916 52.037 -0.008 0.000 0.628 98 A CB -0.699 18.298 19.000 -0.006 0.000 0.814 98 A HN 0.438 nan 8.150 nan 0.000 0.444 99 A N -1.809 121.005 122.820 -0.010 0.000 2.178 99 A HA 0.181 4.501 4.320 -0.000 0.000 0.211 99 A C 1.219 178.791 177.584 -0.020 0.000 1.157 99 A CA 0.592 52.620 52.037 -0.015 0.000 0.780 99 A CB -0.930 18.067 19.000 -0.005 0.000 0.828 99 A HN 0.648 nan 8.150 nan 0.000 0.476 100 C N 1.252 120.548 119.300 -0.008 0.000 2.576 100 C HA 0.487 4.947 4.460 -0.000 0.000 0.401 100 C C -1.467 173.481 174.990 -0.069 0.000 1.314 100 C CA -1.336 57.691 59.018 0.014 0.000 1.855 100 C CB 0.275 28.053 27.740 0.062 0.000 2.537 100 C HN 0.371 nan 8.230 nan 0.000 0.578 101 P HA 0.136 nan 4.420 nan 0.000 0.255 101 P C -0.268 176.626 177.300 -0.678 0.000 1.248 101 P CA 0.910 63.673 63.100 -0.562 0.000 0.807 101 P CB -0.074 31.089 31.700 -0.896 0.000 1.150 102 Y N -1.473 118.879 120.300 0.086 0.000 2.500 102 Y HA 0.177 4.727 4.550 -0.000 0.000 0.246 102 Y C 0.399 176.455 175.900 0.261 0.000 1.146 102 Y CA -0.491 57.703 58.100 0.157 0.000 1.230 102 Y CB -0.018 38.522 38.460 0.134 0.000 1.214 102 Y HN -0.178 nan 8.280 nan 0.000 0.526 103 D N 0.116 120.675 120.400 0.265 0.000 2.870 103 D HA -0.210 4.430 4.640 -0.000 0.000 0.228 103 D C 1.132 177.626 176.300 0.324 0.000 1.147 103 D CA 0.870 54.977 54.000 0.178 0.000 0.757 103 D CB -1.080 39.735 40.800 0.026 0.000 1.091 103 D HN 0.498 nan 8.370 nan 0.000 0.429 104 A N -0.372 122.707 122.820 0.432 0.000 2.169 104 A HA 0.020 4.340 4.320 -0.000 0.000 0.212 104 A C 1.143 178.926 177.584 0.332 0.000 1.153 104 A CA 0.487 52.832 52.037 0.513 0.000 0.756 104 A CB 0.422 19.596 19.000 0.290 0.000 0.813 104 A HN 0.163 nan 8.150 nan 0.000 0.471 105 R N -0.470 120.147 120.500 0.195 0.000 2.474 105 R HA 0.568 4.908 4.340 -0.000 0.000 0.295 105 R C -1.247 175.119 176.300 0.110 0.000 0.980 105 R CA -0.437 55.701 56.100 0.063 0.000 0.934 105 R CB 1.067 31.369 30.300 0.003 0.000 1.101 105 R HN 0.503 nan 8.270 nan 0.000 0.469 106 Y N -0.868 119.455 120.300 0.038 0.000 2.615 106 Y HA 0.501 5.051 4.550 -0.000 0.000 0.341 106 Y C -1.191 174.701 175.900 -0.013 0.000 1.089 106 Y CA -1.660 56.439 58.100 -0.002 0.000 1.049 106 Y CB 0.825 39.268 38.460 -0.027 0.000 1.296 106 Y HN 0.360 nan 8.280 nan 0.000 0.470 107 L N 3.693 125.000 121.223 0.140 0.000 2.278 107 L HA 0.303 4.643 4.340 -0.000 0.000 0.287 107 L C -0.074 176.869 176.870 0.121 0.000 1.072 107 L CA -0.032 54.840 54.840 0.053 0.000 0.819 107 L CB -0.160 41.921 42.059 0.037 0.000 1.176 107 L HN 0.841 nan 8.230 nan 0.000 0.435 108 H N 7.340 126.327 119.070 -0.139 0.000 2.652 108 H HA 0.235 4.791 4.556 -0.000 0.000 0.349 108 H C -1.917 173.284 175.328 -0.211 0.000 1.099 108 H CA -1.740 54.196 56.048 -0.187 0.000 1.417 108 H CB 1.576 30.930 29.762 -0.680 0.000 1.457 108 H HN 0.518 nan 8.280 nan 0.000 0.568 109 P HA -0.050 nan 4.420 nan 0.000 0.231 109 P C 0.384 177.758 177.300 0.123 0.000 1.158 109 P CA 0.823 63.925 63.100 0.003 0.000 0.763 109 P CB 0.053 31.701 31.700 -0.086 0.000 0.805 110 A N -0.342 122.650 122.820 0.286 0.000 2.415 110 A HA 0.514 4.834 4.320 -0.000 0.000 0.248 110 A C 1.439 179.064 177.584 0.069 0.000 1.299 110 A CA 0.304 52.405 52.037 0.107 0.000 0.899 110 A CB -1.030 17.991 19.000 0.034 0.000 0.997 110 A HN 0.214 nan 8.150 nan 0.000 0.506 111 G N -0.965 107.840 108.800 0.008 0.000 2.160 111 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.244 111 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.244 111 G C -0.178 174.808 174.900 0.144 0.000 1.022 111 G CA 0.625 45.765 45.100 0.066 0.000 0.741 111 G HN 1.705 nan 8.290 nan 0.000 0.508 112 Y N -3.459 116.871 120.300 0.050 0.000 2.609 112 Y HA 0.724 5.274 4.550 -0.000 0.000 0.336 112 Y C -0.192 175.721 175.900 0.021 0.000 1.129 112 Y CA -1.848 56.261 58.100 0.015 0.000 1.040 112 Y CB 0.881 39.328 38.460 -0.022 0.000 1.310 112 Y HN 0.284 nan 8.280 nan 0.000 0.460 113 V N 2.233 122.222 119.914 0.125 0.000 2.649 113 V HA 0.520 4.640 4.120 -0.000 0.000 0.292 113 V C 0.049 176.102 176.094 -0.069 0.000 1.055 113 V CA 0.204 62.484 62.300 -0.033 0.000 1.023 113 V CB 1.066 32.878 31.823 -0.018 0.000 0.992 113 V HN 0.876 nan 8.190 nan 0.000 0.480 114 S N 3.462 118.903 115.700 -0.431 0.000 2.697 114 S HA 0.905 5.375 4.470 -0.000 0.000 0.289 114 S C -0.933 173.190 174.600 -0.795 0.000 1.149 114 S CA -0.746 57.160 58.200 -0.490 0.000 0.850 114 S CB 1.792 64.784 63.200 -0.347 0.000 1.151 114 S HN 0.955 nan 8.310 nan 0.000 0.491 115 K N -0.750 119.449 120.400 -0.336 0.000 2.999 115 K HA 0.297 4.617 4.320 -0.000 0.000 0.295 115 K C -0.813 175.841 176.600 0.089 0.000 1.082 115 K CA -0.872 55.370 56.287 -0.075 0.000 0.816 115 K CB 0.008 32.449 32.500 -0.098 0.000 1.492 115 K HN 0.738 nan 8.250 nan 0.000 0.362 116 C N 0.769 120.160 119.300 0.152 0.000 2.692 116 C HA 0.197 4.657 4.460 -0.000 0.000 0.409 116 C C 1.073 176.162 174.990 0.165 0.000 1.284 116 C CA 1.415 60.540 59.018 0.178 0.000 1.909 116 C CB -0.276 27.568 27.740 0.173 0.000 2.713 116 C HN 0.803 nan 8.230 nan 0.000 0.649 117 T N 3.966 118.668 114.554 0.247 0.000 3.111 117 T HA 0.222 4.572 4.350 -0.000 0.000 0.284 117 T C 0.338 175.176 174.700 0.231 0.000 0.983 117 T CA -0.183 62.056 62.100 0.231 0.000 0.900 117 T CB -0.451 68.528 68.868 0.184 0.000 1.132 117 T HN 0.764 nan 8.240 nan 0.000 0.531 118 F N 0.509 120.471 119.950 0.021 0.000 3.069 118 F HA -0.267 4.260 4.527 -0.000 0.000 0.285 118 F C 1.067 176.661 175.800 -0.343 0.000 0.827 118 F CA 0.344 58.175 58.000 -0.281 0.000 1.108 118 F CB -2.409 36.268 39.000 -0.539 0.000 1.252 118 F HN 0.332 nan 8.300 nan 0.000 0.483 119 C N -0.570 118.714 119.300 -0.027 0.000 4.056 119 C HA -0.093 4.367 4.460 -0.000 0.000 0.302 119 C C 2.214 177.018 174.990 -0.310 0.000 1.356 119 C CA 0.794 59.673 59.018 -0.231 0.000 2.074 119 C CB -2.265 25.226 27.740 -0.415 0.000 1.328 119 C HN 0.930 nan 8.230 nan 0.000 0.684 120 A N 1.201 123.978 122.820 -0.070 0.000 1.903 120 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 120 A C 2.006 179.554 177.584 -0.060 0.000 1.191 120 A CA 2.221 54.235 52.037 -0.039 0.000 0.638 120 A CB -0.717 18.325 19.000 0.069 0.000 0.823 120 A HN 1.079 nan 8.150 nan 0.000 0.451 121 H N -1.131 117.935 119.070 -0.007 0.000 2.457 121 H HA -0.057 4.499 4.556 -0.000 0.000 0.297 121 H C 1.923 177.237 175.328 -0.024 0.000 1.092 121 H CA 1.589 57.634 56.048 -0.004 0.000 1.309 121 H CB -0.303 29.462 29.762 0.004 0.000 1.382 121 H HN 0.540 nan 8.280 nan 0.000 0.535 122 R N 0.031 120.186 120.500 -0.575 0.000 2.175 122 R HA 0.222 4.562 4.340 -0.000 0.000 0.202 122 R C 2.787 178.948 176.300 -0.231 0.000 1.018 122 R CA 0.259 56.133 56.100 -0.377 0.000 1.029 122 R CB 0.328 30.330 30.300 -0.496 0.000 0.959 122 R HN 0.227 nan 8.270 nan 0.000 0.480 123 L N 1.420 122.491 121.223 -0.254 0.000 2.083 123 L HA -0.187 4.152 4.340 -0.000 0.000 0.209 123 L C 2.515 179.350 176.870 -0.058 0.000 1.083 123 L CA 1.524 56.258 54.840 -0.178 0.000 0.752 123 L CB -0.488 41.423 42.059 -0.246 0.000 0.899 123 L HN 0.345 nan 8.230 nan 0.000 0.433 124 E N 0.083 120.262 120.200 -0.034 0.000 2.107 124 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 124 E C 1.287 177.895 176.600 0.013 0.000 0.982 124 E CA 0.653 57.064 56.400 0.017 0.000 0.809 124 E CB -0.096 29.626 29.700 0.037 0.000 0.756 124 E HN 0.288 nan 8.360 nan 0.000 0.459 125 K N 0.566 120.963 120.400 -0.005 0.000 2.569 125 K HA 0.075 4.395 4.320 -0.000 0.000 0.193 125 K C 0.919 177.516 176.600 -0.005 0.000 1.026 125 K CA 0.694 56.982 56.287 0.002 0.000 1.093 125 K CB 0.312 32.816 32.500 0.007 0.000 0.849 125 K HN 0.418 nan 8.250 nan 0.000 0.509 126 G N 1.828 110.623 108.800 -0.009 0.000 2.160 126 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.244 126 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.244 126 G C -0.196 174.691 174.900 -0.021 0.000 1.022 126 G CA 0.220 45.320 45.100 -0.000 0.000 0.741 126 G HN 0.338 nan 8.290 nan 0.000 0.508 127 K N -0.788 119.574 120.400 -0.064 0.000 2.258 127 K HA 0.748 5.068 4.320 -0.000 0.000 0.236 127 K C 0.663 177.171 176.600 -0.154 0.000 1.008 127 K CA -0.525 55.708 56.287 -0.089 0.000 0.869 127 K CB 2.457 34.899 32.500 -0.096 0.000 1.171 127 K HN 0.518 nan 8.250 nan 0.000 0.447 128 V N -1.012 118.806 119.914 -0.160 0.000 2.743 128 V HA 0.416 4.536 4.120 -0.000 0.000 0.301 128 V C -2.510 173.372 176.094 -0.354 0.000 1.057 128 V CA -2.425 59.719 62.300 -0.261 0.000 1.006 128 V CB 0.755 32.489 31.823 -0.149 0.000 1.024 128 V HN 0.547 nan 8.190 nan 0.000 0.473 129 P HA 0.105 nan 4.420 nan 0.000 0.269 129 P C 0.707 177.847 177.300 -0.267 0.000 1.211 129 P CA 0.830 63.649 63.100 -0.468 0.000 0.781 129 P CB 0.536 31.854 31.700 -0.637 0.000 0.877 130 A N 1.860 124.577 122.820 -0.173 0.000 1.969 130 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 130 A C 2.121 179.653 177.584 -0.086 0.000 1.169 130 A CA 1.923 53.906 52.037 -0.090 0.000 0.635 130 A CB -1.772 17.216 19.000 -0.020 0.000 0.810 130 A HN 0.769 nan 8.150 nan 0.000 0.445 131 C N -2.328 116.917 119.300 -0.092 0.000 2.450 131 C HA 0.094 4.554 4.460 -0.000 0.000 0.279 131 C C 2.310 177.239 174.990 -0.103 0.000 1.335 131 C CA 0.698 59.671 59.018 -0.074 0.000 1.749 131 C CB -1.427 26.282 27.740 -0.051 0.000 1.963 131 C HN 0.270 nan 8.230 nan 0.000 0.501 132 V N 1.118 120.946 119.914 -0.143 0.000 2.453 132 V HA -0.151 3.969 4.120 -0.000 0.000 0.247 132 V C 2.897 178.911 176.094 -0.133 0.000 1.048 132 V CA 2.150 64.369 62.300 -0.136 0.000 1.049 132 V CB -0.757 30.961 31.823 -0.174 0.000 0.672 132 V HN 0.590 nan 8.190 nan 0.000 0.457 133 E N -0.274 119.847 120.200 -0.132 0.000 2.047 133 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 133 E C 2.335 178.861 176.600 -0.124 0.000 0.987 133 E CA 1.703 58.036 56.400 -0.112 0.000 0.799 133 E CB -0.111 29.533 29.700 -0.093 0.000 0.752 133 E HN 0.512 nan 8.360 nan 0.000 0.449 134 T N -0.238 114.249 114.554 -0.112 0.000 2.995 134 T HA -0.090 4.260 4.350 -0.000 0.000 0.269 134 T C 0.841 175.445 174.700 -0.160 0.000 1.091 134 T CA 0.056 62.091 62.100 -0.110 0.000 1.128 134 T CB -0.443 68.382 68.868 -0.072 0.000 0.891 134 T HN 0.165 nan 8.240 nan 0.000 0.492 135 C N 3.549 122.733 119.300 -0.193 0.000 2.551 135 C HA 0.120 4.580 4.460 -0.000 0.000 0.400 135 C C -0.710 174.050 174.990 -0.383 0.000 1.460 135 C CA -1.499 57.380 59.018 -0.231 0.000 1.447 135 C CB 0.166 27.790 27.740 -0.192 0.000 2.401 135 C HN 0.454 nan 8.230 nan 0.000 0.623 136 P HA -0.084 nan 4.420 nan 0.000 0.217 136 P C 1.524 178.736 177.300 -0.146 0.000 1.150 136 P CA 1.916 64.897 63.100 -0.198 0.000 0.832 136 P CB -0.037 31.613 31.700 -0.083 0.000 0.787 137 T N -5.708 108.788 114.554 -0.097 0.000 3.129 137 T HA -0.041 4.309 4.350 -0.000 0.000 0.251 137 T C 0.325 175.123 174.700 0.163 0.000 1.117 137 T CA -0.189 61.945 62.100 0.056 0.000 1.034 137 T CB -1.287 67.590 68.868 0.014 0.000 0.968 137 T HN 0.057 nan 8.240 nan 0.000 0.526 138 Y N -0.717 119.578 120.300 -0.008 0.000 4.079 138 Y HA -0.325 4.224 4.550 -0.000 0.000 0.223 138 Y C 2.047 177.950 175.900 0.005 0.000 1.155 138 Y CA 0.204 58.303 58.100 -0.002 0.000 1.805 138 Y CB -2.705 35.754 38.460 -0.003 0.000 1.571 138 Y HN 0.722 nan 8.280 nan 0.000 0.654 139 C N -0.243 119.094 119.300 0.062 0.000 2.563 139 C HA 0.219 4.679 4.460 -0.000 0.000 0.268 139 C C 1.394 176.415 174.990 0.052 0.000 1.365 139 C CA 0.456 59.514 59.018 0.067 0.000 1.754 139 C CB -0.452 27.322 27.740 0.057 0.000 1.932 139 C HN 0.398 nan 8.230 nan 0.000 0.536 140 R N 1.998 122.509 120.500 0.019 0.000 2.407 140 R HA 0.628 4.968 4.340 -0.000 0.000 0.303 140 R C -0.718 175.603 176.300 0.034 0.000 0.981 140 R CA 0.157 56.271 56.100 0.024 0.000 0.905 140 R CB 0.830 31.131 30.300 0.002 0.000 1.099 140 R HN 0.480 nan 8.270 nan 0.000 0.459 141 T N -0.454 114.135 114.554 0.057 0.000 2.916 141 T HA 0.704 5.054 4.350 -0.000 0.000 0.292 141 T C -0.822 173.952 174.700 0.124 0.000 1.064 141 T CA -0.732 61.413 62.100 0.075 0.000 1.011 141 T CB 1.651 70.549 68.868 0.050 0.000 1.152 141 T HN 0.580 nan 8.240 nan 0.000 0.510 142 F N -0.680 119.220 119.950 -0.083 0.000 2.662 142 F HA 0.792 5.319 4.527 -0.000 0.000 0.312 142 F C 0.019 175.778 175.800 -0.069 0.000 1.113 142 F CA 0.616 58.537 58.000 -0.132 0.000 0.951 142 F CB 1.692 40.548 39.000 -0.240 0.000 1.344 142 F HN 1.247 nan 8.300 nan 0.000 0.462 143 G N 2.111 110.245 108.800 -1.111 0.000 2.362 143 G HA2 0.261 4.221 3.960 -0.000 0.000 0.288 143 G HA3 0.261 4.221 3.960 -0.000 0.000 0.288 143 G C -2.300 172.352 174.900 -0.414 0.000 1.305 143 G CA -0.655 44.144 45.100 -0.501 0.000 0.910 143 G HN 0.773 nan 8.290 nan 0.000 0.518 144 D N 0.195 120.468 120.400 -0.211 0.000 2.280 144 D HA 0.428 5.068 4.640 -0.000 0.000 0.243 144 D C 1.586 177.779 176.300 -0.178 0.000 1.129 144 D CA -0.709 53.143 54.000 -0.247 0.000 0.848 144 D CB 1.255 41.904 40.800 -0.251 0.000 1.107 144 D HN 0.181 nan 8.370 nan 0.000 0.471 145 L N 3.858 124.988 121.223 -0.155 0.000 2.081 145 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 145 L C 1.797 178.602 176.870 -0.108 0.000 1.080 145 L CA 1.836 56.607 54.840 -0.115 0.000 0.754 145 L CB -0.811 41.211 42.059 -0.063 0.000 0.893 145 L HN 0.627 nan 8.230 nan 0.000 0.433 146 E N -1.418 118.717 120.200 -0.107 0.000 2.358 146 E HA -0.097 4.253 4.350 -0.000 0.000 0.195 146 E C 0.342 176.894 176.600 -0.080 0.000 1.010 146 E CA 0.154 56.502 56.400 -0.087 0.000 0.856 146 E CB 0.022 29.672 29.700 -0.084 0.000 0.795 146 E HN 0.334 nan 8.360 nan 0.000 0.504 147 D N 0.759 121.105 120.400 -0.089 0.000 2.317 147 D HA 0.068 4.708 4.640 -0.000 0.000 0.234 147 D C -2.106 174.154 176.300 -0.067 0.000 1.112 147 D CA -2.673 51.285 54.000 -0.070 0.000 0.840 147 D CB 1.438 42.197 40.800 -0.068 0.000 1.078 147 D HN -0.208 nan 8.370 nan 0.000 0.486 148 P HA 0.031 nan 4.420 nan 0.000 0.242 148 P C 0.430 177.703 177.300 -0.044 0.000 1.197 148 P CA 0.414 63.482 63.100 -0.053 0.000 0.765 148 P CB 0.460 32.133 31.700 -0.046 0.000 0.936 149 E N -1.299 118.878 120.200 -0.039 0.000 2.476 149 E HA 0.126 4.476 4.350 -0.000 0.000 0.199 149 E C 0.521 177.104 176.600 -0.028 0.000 1.021 149 E CA 0.166 56.550 56.400 -0.028 0.000 0.907 149 E CB -0.222 29.465 29.700 -0.021 0.000 0.974 149 E HN 0.080 nan 8.360 nan 0.000 0.489 150 S N 2.235 117.910 115.700 -0.041 0.000 2.558 150 S HA 0.005 4.475 4.470 -0.000 0.000 0.288 150 S C -1.584 172.993 174.600 -0.040 0.000 1.318 150 S CA -0.801 57.371 58.200 -0.047 0.000 1.056 150 S CB 0.929 64.078 63.200 -0.084 0.000 0.853 150 S HN -0.045 nan 8.310 nan 0.000 0.505 151 P HA -0.071 nan 4.420 nan 0.000 0.219 151 P C 1.398 178.682 177.300 -0.027 0.000 1.150 151 P CA 0.610 63.707 63.100 -0.006 0.000 0.814 151 P CB -0.034 31.683 31.700 0.028 0.000 0.787 152 V N -1.095 118.781 119.914 -0.064 0.000 2.307 152 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 152 V C 2.378 178.414 176.094 -0.097 0.000 1.045 152 V CA 1.945 64.200 62.300 -0.075 0.000 1.024 152 V CB -2.230 29.527 31.823 -0.110 0.000 0.651 152 V HN 0.035 nan 8.190 nan 0.000 0.449 153 A N 0.270 123.027 122.820 -0.105 0.000 1.908 153 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 153 A C 2.374 179.906 177.584 -0.087 0.000 1.181 153 A CA 2.198 54.169 52.037 -0.110 0.000 0.627 153 A CB -0.531 18.413 19.000 -0.095 0.000 0.818 153 A HN 0.569 nan 8.150 nan 0.000 0.445 154 K N -0.702 119.661 120.400 -0.061 0.000 2.155 154 K HA 0.047 4.367 4.320 -0.000 0.000 0.203 154 K C 2.271 178.847 176.600 -0.040 0.000 1.052 154 K CA 0.901 57.161 56.287 -0.044 0.000 0.948 154 K CB -0.201 32.281 32.500 -0.029 0.000 0.728 154 K HN 0.455 nan 8.250 nan 0.000 0.448 155 A N 1.368 124.165 122.820 -0.039 0.000 1.898 155 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 155 A C 2.105 179.662 177.584 -0.045 0.000 1.183 155 A CA 0.825 52.847 52.037 -0.024 0.000 0.622 155 A CB -0.496 18.501 19.000 -0.005 0.000 0.824 155 A HN 0.111 nan 8.150 nan 0.000 0.444 156 L N -0.409 120.759 121.223 -0.091 0.000 2.012 156 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 156 L C 2.547 179.359 176.870 -0.096 0.000 1.073 156 L CA 1.443 56.200 54.840 -0.139 0.000 0.748 156 L CB -0.356 41.548 42.059 -0.258 0.000 0.891 156 L HN 0.218 nan 8.230 nan 0.000 0.431 157 K N -0.075 120.274 120.400 -0.084 0.000 2.103 157 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 157 K C 1.988 178.565 176.600 -0.039 0.000 1.048 157 K CA 1.556 57.807 56.287 -0.060 0.000 0.930 157 K CB -0.434 32.035 32.500 -0.053 0.000 0.716 157 K HN 0.329 nan 8.250 nan 0.000 0.444 158 A N 0.899 123.700 122.820 -0.031 0.000 2.123 158 A HA 0.232 4.552 4.320 -0.000 0.000 0.214 158 A C 1.068 178.647 177.584 -0.008 0.000 1.152 158 A CA 0.552 52.580 52.037 -0.016 0.000 0.728 158 A CB -0.204 18.790 19.000 -0.010 0.000 0.814 158 A HN 0.230 nan 8.150 nan 0.000 0.464 159 A N -0.076 122.738 122.820 -0.010 0.000 2.483 159 A HA 0.322 4.642 4.320 -0.000 0.000 0.238 159 A C 0.953 178.541 177.584 0.007 0.000 1.070 159 A CA 0.412 52.453 52.037 0.006 0.000 0.770 159 A CB 0.203 19.209 19.000 0.009 0.000 1.008 159 A HN 0.291 nan 8.150 nan 0.000 0.497 160 E N 0.289 120.500 120.200 0.017 0.000 2.170 160 E HA 0.003 4.353 4.350 -0.000 0.000 0.191 160 E C 0.657 177.269 176.600 0.021 0.000 0.981 160 E CA 1.210 57.620 56.400 0.016 0.000 0.830 160 E CB 0.084 29.796 29.700 0.020 0.000 0.775 160 E HN 0.738 nan 8.360 nan 0.000 0.470 161 R N -2.123 118.397 120.500 0.032 0.000 2.680 161 R HA 0.624 4.964 4.340 -0.000 0.000 0.269 161 R C -1.573 174.766 176.300 0.064 0.000 1.026 161 R CA -0.893 55.232 56.100 0.042 0.000 0.889 161 R CB 1.418 31.745 30.300 0.045 0.000 1.241 161 R HN -0.164 nan 8.270 nan 0.000 0.463 162 V N 1.606 121.565 119.914 0.075 0.000 2.638 162 V HA 0.462 4.582 4.120 -0.000 0.000 0.306 162 V C -1.066 175.126 176.094 0.162 0.000 1.052 162 V CA -0.596 61.775 62.300 0.119 0.000 0.885 162 V CB 1.927 33.792 31.823 0.071 0.000 0.999 162 V HN 0.888 nan 8.190 nan 0.000 0.424 163 D N 2.035 122.572 120.400 0.228 0.000 2.592 163 D HA 0.829 5.469 4.640 -0.000 0.000 0.263 163 D C -1.264 175.203 176.300 0.279 0.000 1.132 163 D CA -0.397 53.735 54.000 0.221 0.000 0.996 163 D CB 2.626 43.533 40.800 0.178 0.000 1.442 163 D HN 0.403 nan 8.370 nan 0.000 0.486 164 V N 0.617 120.664 119.914 0.223 0.000 3.120 164 V HA 0.346 4.466 4.120 -0.000 0.000 0.303 164 V C -1.244 174.958 176.094 0.181 0.000 1.238 164 V CA -0.763 61.639 62.300 0.170 0.000 1.008 164 V CB 2.177 34.040 31.823 0.067 0.000 1.064 164 V HN 0.413 nan 8.190 nan 0.000 0.434 165 L N 5.099 126.433 121.223 0.186 0.000 2.380 165 L HA 0.521 4.861 4.340 -0.000 0.000 0.273 165 L C 0.811 177.881 176.870 0.334 0.000 1.138 165 L CA -0.386 54.602 54.840 0.246 0.000 0.832 165 L CB 0.479 42.713 42.059 0.292 0.000 1.124 165 L HN 0.680 nan 8.230 nan 0.000 0.454 166 R N 1.712 122.369 120.500 0.261 0.000 3.158 166 R HA -0.167 4.173 4.340 -0.000 0.000 0.244 166 R C -1.845 174.558 176.300 0.172 0.000 0.900 166 R CA 0.228 56.438 56.100 0.183 0.000 0.618 166 R CB -1.225 29.148 30.300 0.122 0.000 1.061 166 R HN 0.577 nan 8.270 nan 0.000 0.471 167 P HA -0.205 nan 4.420 nan 0.000 0.218 167 P C 1.240 178.591 177.300 0.085 0.000 1.149 167 P CA 1.344 64.510 63.100 0.110 0.000 0.817 167 P CB 0.007 31.764 31.700 0.096 0.000 0.785 168 E N -0.124 120.116 120.200 0.068 0.000 2.396 168 E HA -0.151 4.199 4.350 -0.000 0.000 0.200 168 E C 0.730 177.355 176.600 0.041 0.000 1.023 168 E CA 0.807 57.235 56.400 0.047 0.000 0.857 168 E CB -0.545 29.175 29.700 0.034 0.000 0.775 168 E HN 0.341 nan 8.360 nan 0.000 0.525 169 Q N -0.096 119.734 119.800 0.051 0.000 2.316 169 Q HA 0.280 4.620 4.340 -0.000 0.000 0.215 169 Q C 1.352 177.383 176.000 0.051 0.000 1.020 169 Q CA 0.498 56.322 55.803 0.035 0.000 0.970 169 Q CB 0.729 29.477 28.738 0.016 0.000 1.187 169 Q HN 0.284 nan 8.270 nan 0.000 0.546 170 G N -0.302 108.522 108.800 0.040 0.000 2.679 170 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.212 170 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.212 170 G C 1.284 176.219 174.900 0.058 0.000 1.137 170 G CA 1.239 46.365 45.100 0.044 0.000 0.787 170 G HN 0.715 nan 8.290 nan 0.000 0.534 171 T N -1.005 113.600 114.554 0.084 0.000 2.915 171 T HA -0.064 4.286 4.350 -0.000 0.000 0.269 171 T C 1.323 176.055 174.700 0.054 0.000 1.071 171 T CA 0.632 62.783 62.100 0.086 0.000 1.132 171 T CB -0.209 68.751 68.868 0.153 0.000 0.878 171 T HN 0.360 nan 8.240 nan 0.000 0.479 172 R N 0.355 120.884 120.500 0.049 0.000 3.144 172 R HA -0.081 4.259 4.340 -0.000 0.000 0.255 172 R C -2.704 173.568 176.300 -0.047 0.000 0.949 172 R CA 0.281 56.398 56.100 0.028 0.000 0.649 172 R CB -2.396 27.934 30.300 0.049 0.000 1.229 172 R HN 0.421 nan 8.270 nan 0.000 0.440 173 P HA -0.039 nan 4.420 nan 0.000 0.264 173 P C 0.296 177.293 177.300 -0.504 0.000 1.183 173 P CA 0.410 63.328 63.100 -0.303 0.000 0.763 173 P CB 0.487 31.968 31.700 -0.365 0.000 0.807 174 K N 2.387 122.539 120.400 -0.413 0.000 2.681 174 K HA 0.203 4.523 4.320 -0.000 0.000 0.211 174 K C -0.438 175.904 176.600 -0.430 0.000 1.075 174 K CA -0.314 55.728 56.287 -0.409 0.000 1.141 174 K CB 0.183 32.699 32.500 0.028 0.000 0.896 174 K HN 0.270 nan 8.250 nan 0.000 0.470 175 L N 0.509 121.295 121.223 -0.729 0.000 2.404 175 L HA 0.508 4.848 4.340 -0.000 0.000 0.272 175 L C -1.619 174.762 176.870 -0.815 0.000 0.980 175 L CA -0.762 53.791 54.840 -0.478 0.000 0.836 175 L CB 0.455 42.317 42.059 -0.329 0.000 1.238 175 L HN -0.046 nan 8.230 nan 0.000 0.408 176 F N 4.931 124.727 119.950 -0.255 0.000 2.444 176 F HA 0.483 5.010 4.527 -0.000 0.000 0.342 176 F C -0.458 175.181 175.800 -0.269 0.000 1.121 176 F CA -0.413 57.462 58.000 -0.208 0.000 0.997 176 F CB 1.397 40.349 39.000 -0.079 0.000 1.130 176 F HN 0.339 nan 8.300 nan 0.000 0.454 177 Y N 4.051 124.450 120.300 0.166 0.000 2.350 177 Y HA 0.348 4.898 4.550 -0.000 0.000 0.340 177 Y C 0.713 176.683 175.900 0.118 0.000 1.006 177 Y CA -0.573 57.591 58.100 0.107 0.000 1.166 177 Y CB 0.721 39.218 38.460 0.062 0.000 1.168 177 Y HN 0.508 nan 8.280 nan 0.000 0.502 178 L N 1.734 123.101 121.223 0.240 0.000 2.539 178 L HA 0.070 4.410 4.340 -0.000 0.000 0.160 178 L C 0.396 177.353 176.870 0.144 0.000 1.447 178 L CA -0.393 54.544 54.840 0.161 0.000 3.093 178 L CB -0.256 41.867 42.059 0.106 0.000 2.998 178 L HN 0.563 nan 8.230 nan 0.000 1.023 179 N N 1.387 120.151 118.700 0.105 0.000 2.657 179 N HA 0.192 4.932 4.740 -0.000 0.000 0.308 179 N C -0.308 175.250 175.510 0.079 0.000 1.212 179 N CA -0.229 52.871 53.050 0.082 0.000 1.157 179 N CB -0.219 38.306 38.487 0.064 0.000 1.462 179 N HN 0.426 nan 8.380 nan 0.000 0.509 180 A N 2.455 125.322 122.820 0.078 0.000 2.580 180 A HA -0.007 4.313 4.320 -0.000 0.000 0.244 180 A C -0.436 177.167 177.584 0.032 0.000 1.045 180 A CA -0.860 51.205 52.037 0.047 0.000 0.761 180 A CB 0.310 19.329 19.000 0.033 0.000 0.962 180 A HN 0.412 nan 8.150 nan 0.000 0.512 181 P HA -0.058 nan 4.420 nan 0.000 0.219 181 P C 0.735 178.034 177.300 -0.001 0.000 1.150 181 P CA 1.078 64.189 63.100 0.018 0.000 0.814 181 P CB 0.107 31.820 31.700 0.021 0.000 0.787 182 S N -0.449 115.241 115.700 -0.016 0.000 2.525 182 S HA 0.191 4.661 4.470 -0.000 0.000 0.278 182 S C 1.200 175.795 174.600 -0.008 0.000 1.234 182 S CA -0.616 57.572 58.200 -0.019 0.000 1.058 182 S CB 0.745 63.925 63.200 -0.034 0.000 0.983 182 S HN -0.109 nan 8.310 nan 0.000 0.495 183 K N 2.713 123.109 120.400 -0.007 0.000 2.281 183 K HA -0.065 4.255 4.320 -0.000 0.000 0.203 183 K C 1.245 177.845 176.600 0.001 0.000 1.046 183 K CA 1.214 57.500 56.287 -0.001 0.000 0.938 183 K CB -0.033 32.464 32.500 -0.004 0.000 0.737 183 K HN 0.577 nan 8.250 nan 0.000 0.458 184 K N -0.002 120.396 120.400 -0.004 0.000 2.444 184 K HA 0.067 4.387 4.320 -0.000 0.000 0.193 184 K C 0.561 177.163 176.600 0.002 0.000 1.024 184 K CA 0.223 56.510 56.287 -0.001 0.000 1.077 184 K CB 0.776 33.272 32.500 -0.006 0.000 0.833 184 K HN 0.284 nan 8.250 nan 0.000 0.517 185 G N 1.285 110.086 108.800 0.002 0.000 2.582 185 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.222 185 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.222 185 G C -0.729 174.162 174.900 -0.015 0.000 1.311 185 G CA -1.057 44.047 45.100 0.006 0.000 0.915 185 G HN 0.072 nan 8.290 nan 0.000 0.528 186 L N 0.842 122.053 121.223 -0.019 0.000 2.499 186 L HA 0.274 4.614 4.340 -0.000 0.000 0.273 186 L C 1.577 178.416 176.870 -0.051 0.000 1.195 186 L CA 0.007 54.809 54.840 -0.064 0.000 0.882 186 L CB 0.225 42.235 42.059 -0.082 0.000 1.133 186 L HN 0.673 nan 8.230 nan 0.000 0.483 187 T N 4.512 119.022 114.554 -0.074 0.000 2.934 187 T HA 0.163 4.513 4.350 -0.000 0.000 0.306 187 T C 0.218 174.891 174.700 -0.045 0.000 1.042 187 T CA 0.157 62.218 62.100 -0.065 0.000 1.145 187 T CB 0.102 68.916 68.868 -0.090 0.000 0.982 187 T HN 0.499 nan 8.240 nan 0.000 0.544 188 R N 2.235 122.716 120.500 -0.032 0.000 2.795 188 R HA 0.275 4.615 4.340 -0.000 0.000 0.275 188 R C 1.016 177.303 176.300 -0.022 0.000 0.981 188 R CA -0.832 55.260 56.100 -0.014 0.000 0.917 188 R CB 1.416 31.715 30.300 -0.002 0.000 1.202 188 R HN 0.707 nan 8.270 nan 0.000 0.469 189 E N 0.887 121.081 120.200 -0.011 0.000 2.208 189 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 189 E C 1.015 177.611 176.600 -0.008 0.000 0.988 189 E CA 1.570 57.960 56.400 -0.016 0.000 0.828 189 E CB 0.279 29.978 29.700 -0.001 0.000 0.763 189 E HN 0.649 nan 8.360 nan 0.000 0.478 190 S N 0.472 116.175 115.700 0.004 0.000 2.423 190 S HA -0.074 4.396 4.470 -0.000 0.000 0.231 190 S C 1.644 176.250 174.600 0.009 0.000 1.014 190 S CA 0.565 58.775 58.200 0.016 0.000 0.965 190 S CB -0.067 63.142 63.200 0.016 0.000 0.785 190 S HN 0.234 nan 8.310 nan 0.000 0.495 191 E N 0.817 121.012 120.200 -0.009 0.000 2.418 191 E HA 0.011 4.361 4.350 -0.000 0.000 0.197 191 E C 1.656 178.231 176.600 -0.043 0.000 1.026 191 E CA 0.487 56.876 56.400 -0.017 0.000 0.862 191 E CB -0.013 29.674 29.700 -0.022 0.000 0.799 191 E HN 0.506 nan 8.360 nan 0.000 0.518 192 V N -0.572 119.298 119.914 -0.074 0.000 2.398 192 V HA -0.081 4.039 4.120 -0.000 0.000 0.236 192 V C 0.651 176.631 176.094 -0.191 0.000 1.054 192 V CA 1.029 63.220 62.300 -0.182 0.000 1.060 192 V CB -0.209 31.459 31.823 -0.257 0.000 0.707 192 V HN 0.197 nan 8.190 nan 0.000 0.480 193 H N -0.172 118.893 119.070 -0.009 0.000 2.348 193 H HA 0.684 5.240 4.556 -0.000 0.000 0.232 193 H C -0.038 175.286 175.328 -0.007 0.000 1.419 193 H CA 0.423 56.467 56.048 -0.007 0.000 1.416 193 H CB 0.144 29.901 29.762 -0.008 0.000 1.510 193 H HN 0.723 nan 8.280 nan 0.000 0.507 194 H N 0.000 119.133 119.070 0.104 0.000 2.539 194 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 194 H CA 0.000 nan 56.048 nan 0.000 1.023 194 H CB 0.000 nan 29.762 nan 0.000 1.292 194 H HN 0.000 nan 8.280 nan 0.000 0.496