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 3ij5_1_A DATA FIRST_RESID 3 DATA SEQUENCE NTAYIDTCYG PVADDVIQRA ANIRLLICDV DGVMSDGLIY MGNQGEELKA DATA SEQUENCE FNVRDGYGIR CLITSDIDVA IITGRRAKLL EDRANTLGIT HLYQGQSDKL DATA SEQUENCE VAYHELLATL QCQPEQVAYI GDDLIDWPVM AQVGLSVAVA DAHPLLLPKA DATA SEQUENCE HYVTRIKGGR GAVREVCDLI LLAQDKLEGA TGLSI 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.540 175.510 0.050 0.000 1.280 3 N CA 0.000 53.083 53.050 0.056 0.000 0.885 3 N CB 0.000 38.511 38.487 0.040 0.000 1.341 4 T N 0.945 115.536 114.554 0.062 0.000 2.946 4 T HA 0.354 4.705 4.350 0.002 0.000 0.311 4 T C 0.779 175.450 174.700 -0.048 0.000 1.063 4 T CA 0.109 62.184 62.100 -0.041 0.000 1.139 4 T CB 0.764 69.569 68.868 -0.106 0.000 0.994 4 T HN 0.370 nan 8.240 nan 0.000 0.547 5 A N 2.980 125.706 122.820 -0.157 0.000 2.310 5 A HA 0.685 5.006 4.320 0.002 0.000 0.299 5 A C -1.081 176.353 177.584 -0.250 0.000 1.147 5 A CA -0.563 51.428 52.037 -0.078 0.000 0.818 5 A CB 0.302 19.275 19.000 -0.045 0.000 1.096 5 A HN 0.804 nan 8.150 nan 0.000 0.495 6 Y N 0.359 120.676 120.300 0.027 0.000 2.576 6 Y HA 0.620 5.171 4.550 0.002 0.000 0.346 6 Y C 0.169 176.086 175.900 0.029 0.000 1.018 6 Y CA -0.763 57.357 58.100 0.034 0.000 1.050 6 Y CB 2.051 40.536 38.460 0.043 0.000 1.280 6 Y HN 0.768 nan 8.280 nan 0.000 0.474 7 I N -0.989 119.698 120.570 0.194 0.000 2.569 7 I HA 0.606 4.777 4.170 0.002 0.000 0.296 7 I C -1.035 175.157 176.117 0.125 0.000 1.028 7 I CA -0.961 60.411 61.300 0.120 0.000 1.082 7 I CB 1.889 39.929 38.000 0.067 0.000 1.264 7 I HN 0.360 nan 8.210 nan 0.000 0.429 8 D N 4.262 124.717 120.400 0.091 0.000 2.382 8 D HA 0.363 5.004 4.640 0.002 0.000 0.245 8 D C 0.126 176.471 176.300 0.074 0.000 1.120 8 D CA 0.573 54.619 54.000 0.077 0.000 0.890 8 D CB 1.667 42.496 40.800 0.049 0.000 1.201 8 D HN 0.845 nan 8.370 nan 0.000 0.433 9 T N -2.270 112.336 114.554 0.087 0.000 2.838 9 T HA 0.250 4.601 4.350 0.002 0.000 0.292 9 T C 1.317 176.047 174.700 0.051 0.000 1.113 9 T CA -0.768 61.387 62.100 0.092 0.000 1.008 9 T CB 0.749 69.716 68.868 0.165 0.000 1.259 9 T HN 0.535 nan 8.240 nan 0.000 0.520 10 C N -0.468 118.819 119.300 -0.021 0.000 2.511 10 C HA 0.242 4.703 4.460 0.002 0.000 0.277 10 C C 1.331 176.136 174.990 -0.309 0.000 1.451 10 C CA -0.231 58.677 59.018 -0.183 0.000 1.735 10 C CB -2.458 25.114 27.740 -0.279 0.000 1.704 10 C HN 0.774 nan 8.230 nan 0.000 0.571 11 Y N 1.764 122.104 120.300 0.068 0.000 2.467 11 Y HA 0.491 5.042 4.550 0.002 0.000 0.250 11 Y C 1.548 177.499 175.900 0.085 0.000 1.155 11 Y CA 0.682 58.833 58.100 0.085 0.000 1.249 11 Y CB -0.023 38.514 38.460 0.128 0.000 1.146 11 Y HN 0.621 nan 8.280 nan 0.000 0.524 12 G N 0.070 108.976 108.800 0.177 0.000 2.462 12 G HA2 -0.094 3.867 3.960 0.002 0.000 0.685 12 G HA3 -0.094 3.867 3.960 0.002 0.000 0.685 12 G C -3.134 171.854 174.900 0.146 0.000 1.295 12 G CA -1.577 43.598 45.100 0.126 0.000 0.941 12 G HN -0.181 nan 8.290 nan 0.000 0.554 13 P HA 0.431 nan 4.420 nan 0.000 0.266 13 P C -0.263 177.196 177.300 0.265 0.000 1.195 13 P CA -0.164 63.016 63.100 0.135 0.000 0.768 13 P CB 1.160 32.841 31.700 -0.032 0.000 0.838 14 V N 2.598 122.706 119.914 0.324 0.000 2.531 14 V HA 0.547 4.668 4.120 0.002 0.000 0.301 14 V C 0.292 176.558 176.094 0.286 0.000 1.034 14 V CA -1.132 61.357 62.300 0.314 0.000 0.865 14 V CB 1.623 33.519 31.823 0.123 0.000 0.995 14 V HN 0.667 nan 8.190 nan 0.000 0.424 15 A N 2.409 125.347 122.820 0.196 0.000 2.531 15 A HA 0.145 4.466 4.320 0.002 0.000 0.236 15 A C 1.258 178.746 177.584 -0.159 0.000 1.062 15 A CA 0.409 52.278 52.037 -0.279 0.000 0.760 15 A CB -0.060 18.786 19.000 -0.257 0.000 0.995 15 A HN 1.013 nan 8.150 nan 0.000 0.501 16 D N 0.966 121.236 120.400 -0.217 0.000 2.149 16 D HA -0.211 4.430 4.640 0.002 0.000 0.198 16 D C 1.376 177.617 176.300 -0.098 0.000 0.990 16 D CA 2.095 56.024 54.000 -0.119 0.000 0.839 16 D CB -0.038 40.696 40.800 -0.111 0.000 0.948 16 D HN 0.758 nan 8.370 nan 0.000 0.460 17 D N -0.890 119.443 120.400 -0.112 0.000 2.123 17 D HA -0.148 4.493 4.640 0.002 0.000 0.196 17 D C 2.015 178.263 176.300 -0.086 0.000 0.992 17 D CA 1.358 55.305 54.000 -0.087 0.000 0.833 17 D CB -0.065 40.692 40.800 -0.073 0.000 0.954 17 D HN 0.153 nan 8.370 nan 0.000 0.455 18 V N 0.705 120.580 119.914 -0.064 0.000 2.358 18 V HA -0.194 3.927 4.120 0.002 0.000 0.246 18 V C 2.477 178.515 176.094 -0.093 0.000 1.047 18 V CA 0.994 63.257 62.300 -0.062 0.000 1.035 18 V CB -0.396 31.419 31.823 -0.013 0.000 0.658 18 V HN 0.325 nan 8.190 nan 0.000 0.452 19 I N 0.069 120.590 120.570 -0.081 0.000 2.226 19 I HA -0.203 3.968 4.170 0.002 0.000 0.245 19 I C 2.659 178.739 176.117 -0.062 0.000 1.100 19 I CA 1.541 62.800 61.300 -0.070 0.000 1.374 19 I CB -1.280 36.692 38.000 -0.047 0.000 1.057 19 I HN 0.385 nan 8.210 nan 0.000 0.413 20 Q N 0.612 120.374 119.800 -0.063 0.000 2.084 20 Q HA -0.159 4.182 4.340 0.002 0.000 0.202 20 Q C 2.348 178.310 176.000 -0.064 0.000 0.978 20 Q CA 1.375 57.144 55.803 -0.057 0.000 0.844 20 Q CB -0.493 28.211 28.738 -0.057 0.000 0.898 20 Q HN 0.533 nan 8.270 nan 0.000 0.426 21 R N 0.402 120.850 120.500 -0.087 0.000 2.073 21 R HA -0.033 4.308 4.340 0.002 0.000 0.234 21 R C 2.285 178.546 176.300 -0.065 0.000 1.134 21 R CA 1.226 57.268 56.100 -0.097 0.000 0.952 21 R CB -0.466 29.735 30.300 -0.166 0.000 0.850 21 R HN 0.241 nan 8.270 nan 0.000 0.433 22 A N 1.264 124.044 122.820 -0.066 0.000 1.972 22 A HA -0.089 4.232 4.320 0.002 0.000 0.219 22 A C 2.300 179.862 177.584 -0.037 0.000 1.169 22 A CA 1.574 53.579 52.037 -0.053 0.000 0.635 22 A CB -0.529 18.426 19.000 -0.076 0.000 0.810 22 A HN 0.402 nan 8.150 nan 0.000 0.446 23 A N -0.309 122.488 122.820 -0.037 0.000 2.121 23 A HA -0.131 4.190 4.320 0.002 0.000 0.218 23 A C 1.778 179.350 177.584 -0.021 0.000 1.154 23 A CA 1.746 53.767 52.037 -0.027 0.000 0.679 23 A CB -0.497 18.487 19.000 -0.026 0.000 0.795 23 A HN 0.533 nan 8.150 nan 0.000 0.458 24 N N -0.323 118.364 118.700 -0.022 0.000 2.280 24 N HA 0.077 4.818 4.740 0.002 0.000 0.192 24 N C -0.109 175.396 175.510 -0.008 0.000 1.109 24 N CA -0.153 52.888 53.050 -0.016 0.000 0.855 24 N CB -0.066 38.410 38.487 -0.019 0.000 0.974 24 N HN 0.217 nan 8.380 nan 0.000 0.482 25 I N 1.376 121.941 120.570 -0.007 0.000 2.533 25 I HA 0.053 4.224 4.170 0.002 0.000 0.284 25 I C 1.153 177.270 176.117 0.000 0.000 1.109 25 I CA 0.458 61.759 61.300 0.001 0.000 1.412 25 I CB 0.787 38.789 38.000 0.003 0.000 1.396 25 I HN 0.157 nan 8.210 nan 0.000 0.543 26 R N 4.158 124.660 120.500 0.003 0.000 2.419 26 R HA 0.311 4.652 4.340 0.002 0.000 0.235 26 R C -0.559 175.740 176.300 -0.001 0.000 0.899 26 R CA -0.235 55.864 56.100 -0.001 0.000 1.048 26 R CB 0.757 31.054 30.300 -0.004 0.000 1.182 26 R HN 0.428 nan 8.270 nan 0.000 0.544 27 L N 0.987 122.214 121.223 0.007 0.000 2.470 27 L HA 0.448 4.789 4.340 0.002 0.000 0.268 27 L C -1.925 174.957 176.870 0.020 0.000 0.964 27 L CA -1.042 53.803 54.840 0.007 0.000 0.839 27 L CB 1.976 44.034 42.059 -0.001 0.000 1.276 27 L HN -0.139 nan 8.230 nan 0.000 0.403 28 L N 6.147 127.376 121.223 0.010 0.000 2.287 28 L HA 0.674 5.015 4.340 0.002 0.000 0.287 28 L C -1.154 175.700 176.870 -0.027 0.000 1.022 28 L CA -0.016 54.823 54.840 -0.001 0.000 0.814 28 L CB 1.142 43.197 42.059 -0.007 0.000 1.217 28 L HN 0.582 nan 8.230 nan 0.000 0.420 29 I N 4.738 125.262 120.570 -0.077 0.000 2.404 29 I HA 0.409 4.580 4.170 0.002 0.000 0.293 29 I C -0.759 175.104 176.117 -0.424 0.000 0.992 29 I CA -0.474 60.712 61.300 -0.190 0.000 1.149 29 I CB 1.451 39.358 38.000 -0.156 0.000 1.315 29 I HN 0.557 nan 8.210 nan 0.000 0.446 30 C N 3.933 123.045 119.300 -0.312 0.000 2.507 30 C HA 0.404 4.865 4.460 0.002 0.000 0.319 30 C C 0.181 175.022 174.990 -0.249 0.000 1.208 30 C CA -0.564 58.275 59.018 -0.298 0.000 1.619 30 C CB 1.438 29.115 27.740 -0.104 0.000 2.230 30 C HN 0.685 nan 8.230 nan 0.000 0.492 31 D N 0.672 120.947 120.400 -0.208 0.000 2.377 31 D HA 0.410 5.051 4.640 0.002 0.000 0.245 31 D C 0.603 176.920 176.300 0.028 0.000 1.196 31 D CA -0.229 53.757 54.000 -0.023 0.000 0.962 31 D CB 1.098 41.945 40.800 0.079 0.000 1.127 31 D HN 0.206 nan 8.370 nan 0.000 0.471 32 V N 0.157 120.116 119.914 0.074 0.000 2.784 32 V HA 0.073 4.194 4.120 0.002 0.000 0.231 32 V C 0.165 176.313 176.094 0.091 0.000 1.128 32 V CA 0.391 62.758 62.300 0.113 0.000 1.178 32 V CB -0.319 31.596 31.823 0.153 0.000 0.943 32 V HN 0.562 nan 8.190 nan 0.000 0.500 33 D N 1.214 121.656 120.400 0.070 0.000 2.382 33 D HA 0.364 5.005 4.640 0.002 0.000 0.259 33 D C 1.107 177.431 176.300 0.041 0.000 1.224 33 D CA 1.394 55.417 54.000 0.039 0.000 0.894 33 D CB 0.964 41.782 40.800 0.031 0.000 1.127 33 D HN 0.585 nan 8.370 nan 0.000 0.487 34 G N 1.292 110.110 108.800 0.030 0.000 2.194 34 G HA2 -0.296 3.665 3.960 0.002 0.000 0.236 34 G HA3 -0.296 3.665 3.960 0.002 0.000 0.236 34 G C 0.859 175.786 174.900 0.045 0.000 0.987 34 G CA 0.235 45.356 45.100 0.035 0.000 0.635 34 G HN 0.474 nan 8.290 nan 0.000 0.520 35 V N 0.399 120.346 119.914 0.054 0.000 2.840 35 V HA 0.329 4.450 4.120 0.002 0.000 0.234 35 V C 2.427 178.564 176.094 0.070 0.000 1.159 35 V CA 1.747 64.082 62.300 0.058 0.000 1.194 35 V CB -0.140 31.715 31.823 0.053 0.000 0.971 35 V HN 0.282 nan 8.190 nan 0.000 0.494 36 M N 0.707 120.366 119.600 0.098 0.000 2.541 36 M HA 0.149 4.630 4.480 0.002 0.000 0.252 36 M C 0.712 177.083 176.300 0.118 0.000 1.125 36 M CA 0.468 55.862 55.300 0.157 0.000 1.091 36 M CB 0.214 32.983 32.600 0.281 0.000 1.420 36 M HN 0.523 nan 8.290 nan 0.000 0.486 37 S N -0.955 114.771 115.700 0.042 0.000 2.697 37 S HA 0.288 4.759 4.470 0.002 0.000 0.289 37 S C -0.086 174.516 174.600 0.003 0.000 1.149 37 S CA -0.806 57.380 58.200 -0.022 0.000 0.850 37 S CB 1.330 64.463 63.200 -0.113 0.000 1.151 37 S HN 0.262 nan 8.310 nan 0.000 0.491 38 D N -0.769 119.631 120.400 0.000 0.000 2.324 38 D HA 0.254 4.895 4.640 0.002 0.000 0.235 38 D C 1.350 177.647 176.300 -0.005 0.000 1.095 38 D CA 0.607 54.611 54.000 0.007 0.000 0.871 38 D CB -0.609 40.198 40.800 0.013 0.000 0.906 38 D HN 1.432 nan 8.370 nan 0.000 0.522 39 G N -0.140 108.652 108.800 -0.012 0.000 2.175 39 G HA2 -0.235 3.726 3.960 0.002 0.000 0.244 39 G HA3 -0.235 3.726 3.960 0.002 0.000 0.244 39 G C 0.043 174.914 174.900 -0.047 0.000 0.982 39 G CA 0.117 45.206 45.100 -0.018 0.000 0.641 39 G HN 0.395 nan 8.290 nan 0.000 0.527 40 L N 1.331 122.512 121.223 -0.070 0.000 2.350 40 L HA 0.584 4.925 4.340 0.002 0.000 0.275 40 L C 0.330 177.115 176.870 -0.143 0.000 1.099 40 L CA -0.845 53.900 54.840 -0.158 0.000 0.808 40 L CB 1.034 42.935 42.059 -0.264 0.000 1.149 40 L HN -0.040 nan 8.230 nan 0.000 0.442 41 I N 2.908 123.360 120.570 -0.196 0.000 2.410 41 I HA 0.264 4.435 4.170 0.002 0.000 0.286 41 I C -0.566 175.447 176.117 -0.174 0.000 1.009 41 I CA -0.523 60.719 61.300 -0.095 0.000 1.111 41 I CB 1.204 39.171 38.000 -0.055 0.000 1.262 41 I HN 0.399 nan 8.210 nan 0.000 0.443 42 Y N 6.486 126.765 120.300 -0.034 0.000 2.350 42 Y HA 0.528 5.079 4.550 0.002 0.000 0.340 42 Y C 0.426 176.317 175.900 -0.014 0.000 1.006 42 Y CA -0.292 57.794 58.100 -0.024 0.000 1.166 42 Y CB 1.318 39.762 38.460 -0.027 0.000 1.168 42 Y HN 0.406 nan 8.280 nan 0.000 0.502 43 M N 2.688 122.343 119.600 0.091 0.000 2.464 43 M HA 0.616 5.097 4.480 0.002 0.000 0.308 43 M C 0.132 176.467 176.300 0.058 0.000 1.127 43 M CA -0.611 54.725 55.300 0.060 0.000 0.913 43 M CB 2.384 34.998 32.600 0.023 0.000 1.689 43 M HN 0.791 nan 8.290 nan 0.000 0.445 44 G N 0.381 109.210 108.800 0.049 0.000 2.644 44 G HA2 0.348 4.309 3.960 0.002 0.000 0.307 44 G HA3 0.348 4.309 3.960 0.002 0.000 0.307 44 G C 0.115 175.031 174.900 0.026 0.000 1.250 44 G CA -0.595 44.529 45.100 0.039 0.000 0.996 44 G HN 0.728 nan 8.290 nan 0.000 0.489 45 N N -0.609 118.104 118.700 0.022 0.000 2.381 45 N HA -0.073 4.668 4.740 0.002 0.000 0.182 45 N C 1.342 176.861 175.510 0.015 0.000 1.025 45 N CA 0.830 53.889 53.050 0.017 0.000 0.888 45 N CB 0.231 38.727 38.487 0.014 0.000 0.965 45 N HN 0.376 nan 8.380 nan 0.000 0.438 46 Q N -0.694 119.116 119.800 0.017 0.000 2.211 46 Q HA 0.365 4.706 4.340 0.002 0.000 0.231 46 Q C 0.775 176.785 176.000 0.017 0.000 0.865 46 Q CA -0.012 55.800 55.803 0.015 0.000 0.997 46 Q CB 0.175 28.921 28.738 0.014 0.000 1.101 46 Q HN 0.302 nan 8.270 nan 0.000 0.468 47 G N 0.578 109.390 108.800 0.019 0.000 2.155 47 G HA2 -0.317 3.644 3.960 0.002 0.000 0.257 47 G HA3 -0.317 3.644 3.960 0.002 0.000 0.257 47 G C 0.085 175.001 174.900 0.026 0.000 0.983 47 G CA 0.462 45.575 45.100 0.021 0.000 0.676 47 G HN 0.447 nan 8.290 nan 0.000 0.528 48 E N 0.646 120.863 120.200 0.028 0.000 2.404 48 E HA 0.456 4.807 4.350 0.002 0.000 0.261 48 E C -0.039 176.587 176.600 0.044 0.000 1.074 48 E CA 0.113 56.532 56.400 0.032 0.000 0.917 48 E CB 1.333 31.050 29.700 0.029 0.000 0.965 48 E HN 0.576 nan 8.360 nan 0.000 0.433 49 E N 2.165 122.395 120.200 0.049 0.000 2.290 49 E HA 0.441 4.792 4.350 0.002 0.000 0.274 49 E C -1.430 175.211 176.600 0.067 0.000 0.889 49 E CA -0.592 55.847 56.400 0.065 0.000 0.760 49 E CB 1.284 31.017 29.700 0.056 0.000 1.206 49 E HN 0.508 nan 8.360 nan 0.000 0.419 50 L N 3.065 124.344 121.223 0.095 0.000 2.354 50 L HA 0.649 4.990 4.340 0.002 0.000 0.264 50 L C -0.467 176.449 176.870 0.077 0.000 1.008 50 L CA -0.940 53.929 54.840 0.048 0.000 0.819 50 L CB 2.249 44.273 42.059 -0.059 0.000 1.339 50 L HN 0.423 nan 8.230 nan 0.000 0.420 51 K N 1.006 121.384 120.400 -0.037 0.000 2.464 51 K HA 0.796 5.117 4.320 0.002 0.000 0.253 51 K C -1.512 174.852 176.600 -0.393 0.000 0.933 51 K CA -0.584 55.590 56.287 -0.188 0.000 0.801 51 K CB 2.434 34.733 32.500 -0.334 0.000 1.271 51 K HN 0.692 nan 8.250 nan 0.000 0.430 52 A N 3.630 126.219 122.820 -0.385 0.000 2.288 52 A HA 0.673 4.994 4.320 0.002 0.000 0.320 52 A C -1.275 176.042 177.584 -0.445 0.000 1.217 52 A CA -0.510 51.342 52.037 -0.308 0.000 0.840 52 A CB 0.045 18.973 19.000 -0.120 0.000 1.179 52 A HN 0.517 nan 8.150 nan 0.000 0.504 53 F N 1.323 121.290 119.950 0.029 0.000 2.523 53 F HA 0.432 4.960 4.527 0.001 0.000 0.329 53 F C 0.679 176.498 175.800 0.031 0.000 1.061 53 F CA -0.819 57.200 58.000 0.032 0.000 0.967 53 F CB 1.541 40.558 39.000 0.027 0.000 1.218 53 F HN 0.578 nan 8.300 nan 0.000 0.480 54 N N 0.949 119.793 118.700 0.241 0.000 2.419 54 N HA 0.206 4.947 4.740 0.002 0.000 0.277 54 N C 0.868 176.461 175.510 0.138 0.000 1.006 54 N CA -0.175 52.964 53.050 0.148 0.000 0.923 54 N CB 1.978 40.536 38.487 0.118 0.000 1.140 54 N HN 0.611 nan 8.380 nan 0.000 0.488 55 V N 3.465 123.444 119.914 0.108 0.000 2.407 55 V HA -0.145 3.976 4.120 0.002 0.000 0.248 55 V C 2.073 178.234 176.094 0.112 0.000 1.055 55 V CA 1.208 63.566 62.300 0.097 0.000 1.049 55 V CB -0.475 31.390 31.823 0.071 0.000 0.662 55 V HN 0.600 nan 8.190 nan 0.000 0.455 56 R N 0.394 120.955 120.500 0.102 0.000 2.120 56 R HA -0.119 4.222 4.340 0.002 0.000 0.234 56 R C 2.058 178.454 176.300 0.161 0.000 1.123 56 R CA 1.666 57.840 56.100 0.122 0.000 0.975 56 R CB -0.575 29.781 30.300 0.093 0.000 0.866 56 R HN 0.561 nan 8.270 nan 0.000 0.446 57 D N -0.024 120.455 120.400 0.132 0.000 2.117 57 D HA -0.079 4.562 4.640 0.002 0.000 0.198 57 D C 1.943 178.305 176.300 0.103 0.000 0.982 57 D CA 1.424 55.494 54.000 0.116 0.000 0.828 57 D CB -0.479 40.387 40.800 0.110 0.000 0.967 57 D HN 0.333 nan 8.370 nan 0.000 0.464 58 G N -0.165 108.696 108.800 0.102 0.000 2.440 58 G HA2 -0.330 3.631 3.960 0.002 0.000 0.218 58 G HA3 -0.330 3.631 3.960 0.002 0.000 0.218 58 G C 1.626 176.578 174.900 0.086 0.000 1.154 58 G CA 0.770 45.911 45.100 0.068 0.000 0.767 58 G HN 0.299 nan 8.290 nan 0.000 0.552 59 Y N 1.909 122.222 120.300 0.021 0.000 2.181 59 Y HA -0.030 4.521 4.550 0.002 0.000 0.288 59 Y C 2.791 178.705 175.900 0.024 0.000 1.146 59 Y CA 1.637 59.749 58.100 0.021 0.000 1.164 59 Y CB -0.489 37.988 38.460 0.028 0.000 0.982 59 Y HN 0.131 nan 8.280 nan 0.000 0.515 60 G N 0.313 109.178 108.800 0.107 0.000 2.418 60 G HA2 -0.258 3.703 3.960 0.002 0.000 0.217 60 G HA3 -0.258 3.703 3.960 0.002 0.000 0.217 60 G C 1.735 176.608 174.900 -0.045 0.000 1.158 60 G CA 1.306 46.426 45.100 0.035 0.000 0.771 60 G HN 0.490 nan 8.290 nan 0.000 0.545 61 I N 0.186 120.740 120.570 -0.026 0.000 2.226 61 I HA -0.174 3.997 4.170 0.002 0.000 0.245 61 I C 3.058 179.129 176.117 -0.077 0.000 1.100 61 I CA 1.041 62.317 61.300 -0.039 0.000 1.374 61 I CB -0.183 37.803 38.000 -0.025 0.000 1.057 61 I HN 0.100 nan 8.210 nan 0.000 0.413 62 R N -0.248 120.181 120.500 -0.119 0.000 2.096 62 R HA -0.147 4.194 4.340 0.002 0.000 0.235 62 R C 2.417 178.605 176.300 -0.187 0.000 1.127 62 R CA 1.580 57.591 56.100 -0.149 0.000 0.968 62 R CB -0.644 29.556 30.300 -0.166 0.000 0.861 62 R HN 0.425 nan 8.270 nan 0.000 0.440 63 C N 0.782 119.921 119.300 -0.267 0.000 2.429 63 C HA -0.063 4.398 4.460 0.002 0.000 0.277 63 C C 2.625 177.549 174.990 -0.111 0.000 1.262 63 C CA 0.540 59.424 59.018 -0.223 0.000 1.733 63 C CB -0.884 26.715 27.740 -0.235 0.000 2.010 63 C HN 0.435 nan 8.230 nan 0.000 0.483 64 L N 0.389 121.563 121.223 -0.082 0.000 1.976 64 L HA -0.167 4.174 4.340 0.002 0.000 0.209 64 L C 2.473 179.319 176.870 -0.039 0.000 1.071 64 L CA 1.719 56.532 54.840 -0.045 0.000 0.746 64 L CB -0.652 41.391 42.059 -0.028 0.000 0.890 64 L HN 0.334 nan 8.230 nan 0.000 0.432 65 I N 0.058 120.602 120.570 -0.043 0.000 2.151 65 I HA -0.320 3.851 4.170 0.002 0.000 0.243 65 I C 2.625 178.721 176.117 -0.034 0.000 1.080 65 I CA 2.069 63.351 61.300 -0.030 0.000 1.339 65 I CB -0.616 37.365 38.000 -0.032 0.000 1.039 65 I HN 0.459 nan 8.210 nan 0.000 0.409 66 T N -3.211 111.312 114.554 -0.052 0.000 3.072 66 T HA -0.018 4.333 4.350 0.002 0.000 0.266 66 T C 1.437 176.116 174.700 -0.035 0.000 1.127 66 T CA 0.930 63.003 62.100 -0.046 0.000 1.107 66 T CB -0.206 68.626 68.868 -0.061 0.000 0.910 66 T HN 0.145 nan 8.240 nan 0.000 0.513 67 S N 1.328 117.007 115.700 -0.035 0.000 2.582 67 S HA 0.208 4.679 4.470 0.002 0.000 0.234 67 S C -0.138 174.453 174.600 -0.016 0.000 0.961 67 S CA -0.328 57.858 58.200 -0.024 0.000 0.953 67 S CB -0.164 63.021 63.200 -0.025 0.000 0.800 67 S HN 0.459 nan 8.310 nan 0.000 0.471 68 D N 0.909 121.301 120.400 -0.013 0.000 2.981 68 D HA -0.141 4.500 4.640 0.002 0.000 0.223 68 D C -0.501 175.797 176.300 -0.003 0.000 1.151 68 D CA 0.706 54.702 54.000 -0.006 0.000 0.827 68 D CB -1.468 39.329 40.800 -0.005 0.000 1.101 68 D HN 0.435 nan 8.370 nan 0.000 0.426 69 I N 1.096 121.663 120.570 -0.005 0.000 2.382 69 I HA 0.137 4.308 4.170 0.002 0.000 0.285 69 I C 0.559 176.678 176.117 0.005 0.000 1.007 69 I CA -0.727 60.572 61.300 -0.002 0.000 1.142 69 I CB 1.344 39.340 38.000 -0.007 0.000 1.289 69 I HN -0.246 nan 8.210 nan 0.000 0.453 70 D N 5.675 126.083 120.400 0.012 0.000 2.399 70 D HA 0.187 4.828 4.640 0.002 0.000 0.241 70 D C -0.369 175.948 176.300 0.029 0.000 1.133 70 D CA 0.340 54.360 54.000 0.033 0.000 0.890 70 D CB 2.151 42.965 40.800 0.023 0.000 1.201 70 D HN 0.069 nan 8.370 nan 0.000 0.432 71 V N 1.308 121.253 119.914 0.052 0.000 2.531 71 V HA 0.644 4.765 4.120 0.002 0.000 0.301 71 V C 0.070 176.211 176.094 0.078 0.000 1.034 71 V CA -0.668 61.654 62.300 0.037 0.000 0.865 71 V CB 1.568 33.398 31.823 0.012 0.000 0.995 71 V HN 0.698 nan 8.190 nan 0.000 0.424 72 A N 5.486 128.345 122.820 0.065 0.000 2.423 72 A HA 0.977 5.298 4.320 0.002 0.000 0.304 72 A C -1.096 176.530 177.584 0.071 0.000 1.104 72 A CA -0.665 51.444 52.037 0.121 0.000 0.757 72 A CB 1.541 20.634 19.000 0.155 0.000 1.313 72 A HN 0.726 nan 8.150 nan 0.000 0.423 73 I N 1.041 121.685 120.570 0.122 0.000 2.498 73 I HA 0.450 4.621 4.170 0.002 0.000 0.290 73 I C -1.113 175.107 176.117 0.171 0.000 1.032 73 I CA -0.287 61.065 61.300 0.087 0.000 1.073 73 I CB 1.901 39.942 38.000 0.068 0.000 1.251 73 I HN 0.464 nan 8.210 nan 0.000 0.426 74 I N 4.741 125.376 120.570 0.109 0.000 2.439 74 I HA 0.395 4.566 4.170 0.002 0.000 0.285 74 I C -0.387 175.806 176.117 0.127 0.000 1.021 74 I CA -0.273 61.120 61.300 0.156 0.000 1.091 74 I CB 2.167 40.245 38.000 0.130 0.000 1.242 74 I HN 0.477 nan 8.210 nan 0.000 0.439 75 T N 2.694 117.330 114.554 0.136 0.000 2.903 75 T HA 0.481 4.832 4.350 0.002 0.000 0.299 75 T C 0.853 175.614 174.700 0.101 0.000 1.093 75 T CA -0.199 61.968 62.100 0.111 0.000 1.002 75 T CB 1.826 70.757 68.868 0.105 0.000 1.127 75 T HN 0.716 nan 8.240 nan 0.000 0.488 76 G N 2.221 111.071 108.800 0.083 0.000 2.551 76 G HA2 0.126 4.087 3.960 0.002 0.000 0.216 76 G HA3 0.126 4.087 3.960 0.002 0.000 0.216 76 G C 0.729 175.666 174.900 0.062 0.000 1.137 76 G CA 0.135 45.275 45.100 0.068 0.000 0.798 76 G HN 0.620 nan 8.290 nan 0.000 0.536 77 R N -0.650 119.888 120.500 0.064 0.000 2.541 77 R HA 0.656 4.997 4.340 0.002 0.000 0.263 77 R C -0.333 176.006 176.300 0.064 0.000 1.112 77 R CA -0.644 55.491 56.100 0.058 0.000 1.170 77 R CB 0.816 31.149 30.300 0.055 0.000 1.167 77 R HN 0.048 nan 8.270 nan 0.000 0.582 78 R N 0.081 120.615 120.500 0.057 0.000 2.515 78 R HA 0.542 4.883 4.340 0.002 0.000 0.291 78 R C -2.143 174.189 176.300 0.053 0.000 1.046 78 R CA -0.268 55.864 56.100 0.055 0.000 0.914 78 R CB 1.841 32.168 30.300 0.046 0.000 1.191 78 R HN 0.744 nan 8.270 nan 0.000 0.435 79 A N 3.560 126.416 122.820 0.060 0.000 2.517 79 A HA 0.258 4.579 4.320 0.002 0.000 0.297 79 A C -0.168 177.451 177.584 0.058 0.000 1.050 79 A CA -0.747 51.327 52.037 0.061 0.000 0.694 79 A CB 1.876 20.923 19.000 0.079 0.000 1.277 79 A HN 0.784 nan 8.150 nan 0.000 0.400 80 K N 1.454 121.882 120.400 0.046 0.000 2.103 80 K HA -0.181 4.140 4.320 0.002 0.000 0.207 80 K C 1.692 178.321 176.600 0.047 0.000 1.048 80 K CA 2.669 58.978 56.287 0.036 0.000 0.930 80 K CB -0.721 31.796 32.500 0.028 0.000 0.716 80 K HN 0.979 nan 8.250 nan 0.000 0.444 81 L N -0.722 120.547 121.223 0.076 0.000 2.127 81 L HA -0.051 4.290 4.340 0.002 0.000 0.211 81 L C 1.998 178.950 176.870 0.136 0.000 1.089 81 L CA 1.567 56.475 54.840 0.114 0.000 0.757 81 L CB -1.021 41.129 42.059 0.153 0.000 0.899 81 L HN 0.150 nan 8.230 nan 0.000 0.434 82 L N -0.181 121.125 121.223 0.137 0.000 2.131 82 L HA -0.022 4.319 4.340 0.002 0.000 0.206 82 L C 2.450 179.317 176.870 -0.004 0.000 1.087 82 L CA 1.437 56.343 54.840 0.112 0.000 0.767 82 L CB -0.646 41.505 42.059 0.152 0.000 0.917 82 L HN 0.393 nan 8.230 nan 0.000 0.441 83 E N -0.433 119.769 120.200 0.003 0.000 2.051 83 E HA -0.229 4.122 4.350 0.002 0.000 0.192 83 E C 1.706 178.276 176.600 -0.050 0.000 0.991 83 E CA 1.388 57.770 56.400 -0.029 0.000 0.799 83 E CB -0.201 29.487 29.700 -0.020 0.000 0.748 83 E HN 0.517 nan 8.360 nan 0.000 0.449 84 D N 0.419 120.799 120.400 -0.033 0.000 2.104 84 D HA -0.178 4.463 4.640 0.002 0.000 0.194 84 D C 1.980 178.222 176.300 -0.097 0.000 0.994 84 D CA 1.095 55.068 54.000 -0.044 0.000 0.830 84 D CB -0.220 40.573 40.800 -0.011 0.000 0.959 84 D HN -0.043 nan 8.370 nan 0.000 0.452 85 R N 1.220 121.622 120.500 -0.163 0.000 2.083 85 R HA -0.049 4.292 4.340 0.002 0.000 0.237 85 R C 1.996 178.134 176.300 -0.269 0.000 1.137 85 R CA 1.933 57.826 56.100 -0.345 0.000 0.951 85 R CB -0.933 28.862 30.300 -0.842 0.000 0.851 85 R HN 0.094 nan 8.270 nan 0.000 0.434 86 A N 0.839 123.539 122.820 -0.200 0.000 1.883 86 A HA -0.205 4.116 4.320 0.002 0.000 0.217 86 A C 1.903 179.420 177.584 -0.112 0.000 1.186 86 A CA 1.903 53.857 52.037 -0.139 0.000 0.624 86 A CB -0.769 18.172 19.000 -0.098 0.000 0.822 86 A HN 0.499 nan 8.150 nan 0.000 0.444 87 N N -0.007 118.634 118.700 -0.099 0.000 2.104 87 N HA -0.150 4.591 4.740 0.002 0.000 0.190 87 N C 1.973 177.438 175.510 -0.075 0.000 1.024 87 N CA 2.278 55.280 53.050 -0.079 0.000 0.853 87 N CB -0.961 37.487 38.487 -0.065 0.000 1.008 87 N HN 0.735 nan 8.380 nan 0.000 0.424 88 T N -1.051 113.453 114.554 -0.084 0.000 2.915 88 T HA -0.001 4.350 4.350 0.002 0.000 0.269 88 T C 1.867 176.525 174.700 -0.069 0.000 1.071 88 T CA 0.707 62.765 62.100 -0.070 0.000 1.132 88 T CB -0.326 68.498 68.868 -0.073 0.000 0.878 88 T HN 0.138 nan 8.240 nan 0.000 0.479 89 L N 0.354 121.524 121.223 -0.088 0.000 2.567 89 L HA 0.378 4.719 4.340 0.002 0.000 0.225 89 L C 2.053 178.885 176.870 -0.063 0.000 1.119 89 L CA 0.386 55.180 54.840 -0.076 0.000 0.871 89 L CB -0.490 41.513 42.059 -0.093 0.000 1.036 89 L HN 0.584 nan 8.230 nan 0.000 0.459 90 G N 1.212 109.973 108.800 -0.065 0.000 2.143 90 G HA2 -0.283 3.678 3.960 0.002 0.000 0.248 90 G HA3 -0.283 3.678 3.960 0.002 0.000 0.248 90 G C 0.212 175.076 174.900 -0.060 0.000 0.991 90 G CA -0.215 44.849 45.100 -0.059 0.000 0.689 90 G HN 0.298 nan 8.290 nan 0.000 0.522 91 I N 1.755 122.286 120.570 -0.065 0.000 2.396 91 I HA 0.247 4.418 4.170 0.002 0.000 0.289 91 I C 1.817 177.873 176.117 -0.101 0.000 1.056 91 I CA 0.645 61.912 61.300 -0.055 0.000 1.365 91 I CB 1.176 39.151 38.000 -0.042 0.000 1.407 91 I HN 0.277 nan 8.210 nan 0.000 0.509 92 T N 1.134 115.588 114.554 -0.167 0.000 3.022 92 T HA 0.104 4.455 4.350 0.002 0.000 0.250 92 T C 0.713 175.154 174.700 -0.433 0.000 1.060 92 T CA 0.231 62.143 62.100 -0.313 0.000 1.013 92 T CB -0.012 68.618 68.868 -0.397 0.000 0.982 92 T HN 0.435 nan 8.240 nan 0.000 0.508 93 H N 1.344 120.384 119.070 -0.049 0.000 2.741 93 H HA 0.541 5.097 4.556 0.001 0.000 0.261 93 H C -1.097 174.197 175.328 -0.058 0.000 1.365 93 H CA -0.833 55.184 56.048 -0.052 0.000 1.266 93 H CB 0.855 30.663 29.762 0.077 0.000 1.485 93 H HN 0.186 nan 8.280 nan 0.000 0.529 94 L N 3.681 124.816 121.223 -0.147 0.000 2.325 94 L HA 0.347 4.688 4.340 0.002 0.000 0.281 94 L C -1.612 175.107 176.870 -0.252 0.000 1.004 94 L CA -0.764 54.020 54.840 -0.094 0.000 0.823 94 L CB 0.843 42.853 42.059 -0.083 0.000 1.236 94 L HN 0.232 nan 8.230 nan 0.000 0.415 95 Y N 4.064 124.396 120.300 0.053 0.000 2.345 95 Y HA 0.560 5.111 4.550 0.001 0.000 0.331 95 Y C 0.051 175.981 175.900 0.051 0.000 0.959 95 Y CA -0.482 57.650 58.100 0.054 0.000 1.204 95 Y CB 1.442 39.942 38.460 0.065 0.000 1.135 95 Y HN 0.540 nan 8.280 nan 0.000 0.477 96 Q N 0.791 120.677 119.800 0.144 0.000 2.297 96 Q HA 0.517 4.858 4.340 0.002 0.000 0.269 96 Q C 0.620 176.683 176.000 0.104 0.000 1.051 96 Q CA -0.549 55.320 55.803 0.110 0.000 0.869 96 Q CB 2.079 30.859 28.738 0.069 0.000 1.346 96 Q HN 0.969 nan 8.270 nan 0.000 0.457 97 G N 1.488 110.339 108.800 0.086 0.000 2.225 97 G HA2 -0.233 3.728 3.960 0.002 0.000 0.267 97 G HA3 -0.233 3.728 3.960 0.002 0.000 0.267 97 G C -0.226 174.720 174.900 0.077 0.000 1.024 97 G CA 0.080 45.223 45.100 0.072 0.000 0.784 97 G HN 0.372 nan 8.290 nan 0.000 0.507 98 Q N 0.288 120.143 119.800 0.091 0.000 2.314 98 Q HA 0.449 4.790 4.340 0.002 0.000 0.257 98 Q C 1.497 177.533 176.000 0.060 0.000 0.975 98 Q CA 0.441 56.294 55.803 0.083 0.000 0.933 98 Q CB 1.419 30.216 28.738 0.098 0.000 1.195 98 Q HN 0.574 nan 8.270 nan 0.000 0.426 99 S N 0.912 116.640 115.700 0.047 0.000 2.421 99 S HA -0.034 4.437 4.470 0.002 0.000 0.224 99 S C 0.482 175.098 174.600 0.026 0.000 1.035 99 S CA 0.326 58.546 58.200 0.034 0.000 0.953 99 S CB 0.298 63.516 63.200 0.029 0.000 0.810 99 S HN 0.494 nan 8.310 nan 0.000 0.497 100 D N 1.070 121.485 120.400 0.025 0.000 2.441 100 D HA 0.365 5.006 4.640 0.002 0.000 0.231 100 D C 0.333 176.637 176.300 0.007 0.000 1.073 100 D CA -0.420 53.587 54.000 0.013 0.000 0.850 100 D CB 1.320 42.130 40.800 0.018 0.000 1.062 100 D HN 0.122 nan 8.370 nan 0.000 0.524 101 K N 2.606 123.000 120.400 -0.010 0.000 2.365 101 K HA 0.033 4.354 4.320 0.002 0.000 0.199 101 K C 1.710 178.282 176.600 -0.046 0.000 1.045 101 K CA 0.428 56.705 56.287 -0.016 0.000 0.962 101 K CB 0.400 32.903 32.500 0.004 0.000 0.759 101 K HN 0.471 nan 8.250 nan 0.000 0.469 102 L N 0.500 121.691 121.223 -0.053 0.000 2.131 102 L HA -0.181 4.160 4.340 0.002 0.000 0.210 102 L C 2.222 179.104 176.870 0.021 0.000 1.092 102 L CA 0.773 55.586 54.840 -0.046 0.000 0.759 102 L CB -0.493 41.579 42.059 0.022 0.000 0.903 102 L HN -0.031 nan 8.230 nan 0.000 0.435 103 V N 0.179 120.118 119.914 0.042 0.000 2.261 103 V HA -0.317 3.804 4.120 0.002 0.000 0.246 103 V C 2.779 178.839 176.094 -0.056 0.000 1.047 103 V CA 1.974 64.302 62.300 0.047 0.000 1.015 103 V CB -0.956 30.890 31.823 0.037 0.000 0.642 103 V HN 0.492 nan 8.190 nan 0.000 0.446 104 A N -0.846 121.869 122.820 -0.174 0.000 1.902 104 A HA -0.279 4.042 4.320 0.002 0.000 0.217 104 A C 2.187 179.523 177.584 -0.413 0.000 1.181 104 A CA 2.179 53.892 52.037 -0.540 0.000 0.623 104 A CB -0.832 17.734 19.000 -0.724 0.000 0.818 104 A HN 0.677 nan 8.150 nan 0.000 0.443 105 Y N 0.465 120.564 120.300 -0.335 0.000 2.128 105 Y HA -0.278 4.272 4.550 0.001 0.000 0.284 105 Y C 2.466 178.208 175.900 -0.263 0.000 1.154 105 Y CA 2.279 60.202 58.100 -0.295 0.000 1.149 105 Y CB -0.534 37.724 38.460 -0.337 0.000 0.976 105 Y HN 0.500 nan 8.280 nan 0.000 0.505 106 H N -0.127 118.772 119.070 -0.285 0.000 2.423 106 H HA -0.109 4.448 4.556 0.002 0.000 0.297 106 H C 2.156 177.332 175.328 -0.252 0.000 1.075 106 H CA 1.609 57.447 56.048 -0.350 0.000 1.342 106 H CB -0.237 29.427 29.762 -0.163 0.000 1.395 106 H HN 0.574 nan 8.280 nan 0.000 0.530 107 E N 0.648 120.797 120.200 -0.084 0.000 2.072 107 E HA -0.095 4.256 4.350 0.002 0.000 0.191 107 E C 2.287 178.852 176.600 -0.060 0.000 0.985 107 E CA 0.280 56.654 56.400 -0.043 0.000 0.801 107 E CB 0.098 29.797 29.700 -0.003 0.000 0.750 107 E HN 0.301 nan 8.360 nan 0.000 0.452 108 L N 0.533 121.673 121.223 -0.139 0.000 2.017 108 L HA -0.221 4.120 4.340 0.002 0.000 0.208 108 L C 2.481 179.253 176.870 -0.163 0.000 1.073 108 L CA 0.868 55.631 54.840 -0.128 0.000 0.745 108 L CB -0.347 41.635 42.059 -0.129 0.000 0.894 108 L HN 0.249 nan 8.230 nan 0.000 0.432 109 L N -0.524 120.550 121.223 -0.249 0.000 1.990 109 L HA -0.270 4.071 4.340 0.002 0.000 0.213 109 L C 2.860 179.657 176.870 -0.122 0.000 1.072 109 L CA 1.516 56.227 54.840 -0.216 0.000 0.755 109 L CB -0.824 41.054 42.059 -0.302 0.000 0.889 109 L HN 0.282 nan 8.230 nan 0.000 0.432 110 A N -0.710 122.053 122.820 -0.096 0.000 1.898 110 A HA -0.183 4.138 4.320 0.002 0.000 0.216 110 A C 2.353 179.916 177.584 -0.035 0.000 1.181 110 A CA 2.241 54.246 52.037 -0.054 0.000 0.620 110 A CB -0.918 18.059 19.000 -0.037 0.000 0.819 110 A HN 0.392 nan 8.150 nan 0.000 0.442 111 T N 0.318 114.855 114.554 -0.028 0.000 2.684 111 T HA -0.072 4.279 4.350 0.002 0.000 0.267 111 T C 1.518 176.205 174.700 -0.023 0.000 1.036 111 T CA 1.551 63.650 62.100 -0.002 0.000 1.148 111 T CB -0.294 68.595 68.868 0.036 0.000 0.863 111 T HN 0.346 nan 8.240 nan 0.000 0.436 112 L N 0.735 121.916 121.223 -0.070 0.000 2.592 112 L HA 0.163 4.504 4.340 0.002 0.000 0.227 112 L C 0.218 177.059 176.870 -0.047 0.000 1.127 112 L CA -0.067 54.731 54.840 -0.070 0.000 0.884 112 L CB -0.155 41.828 42.059 -0.126 0.000 1.065 112 L HN 0.164 nan 8.230 nan 0.000 0.457 113 Q N -0.285 119.488 119.800 -0.044 0.000 2.451 113 Q HA -0.251 4.090 4.340 0.002 0.000 0.305 113 Q C -0.295 175.683 176.000 -0.037 0.000 1.345 113 Q CA 0.689 56.471 55.803 -0.036 0.000 0.854 113 Q CB -2.416 26.309 28.738 -0.022 0.000 1.162 113 Q HN 0.491 nan 8.270 nan 0.000 0.440 114 C N 0.604 119.874 119.300 -0.050 0.000 2.435 114 C HA 0.518 4.979 4.460 0.002 0.000 0.333 114 C C 0.334 175.300 174.990 -0.040 0.000 1.202 114 C CA -0.490 58.503 59.018 -0.041 0.000 1.830 114 C CB 1.434 29.144 27.740 -0.050 0.000 2.326 114 C HN 0.402 nan 8.230 nan 0.000 0.507 115 Q N 3.528 123.317 119.800 -0.018 0.000 2.227 115 Q HA 0.282 4.623 4.340 0.002 0.000 0.245 115 Q C -1.721 174.291 176.000 0.020 0.000 0.926 115 Q CA -1.776 54.024 55.803 -0.005 0.000 0.895 115 Q CB 1.065 29.804 28.738 0.001 0.000 1.230 115 Q HN 0.509 nan 8.270 nan 0.000 0.450 116 P HA -0.170 nan 4.420 nan 0.000 0.216 116 P C 0.322 177.677 177.300 0.092 0.000 1.150 116 P CA 1.353 64.525 63.100 0.120 0.000 0.837 116 P CB 0.397 32.185 31.700 0.147 0.000 0.786 117 E N -0.440 119.791 120.200 0.052 0.000 2.333 117 E HA -0.164 4.187 4.350 0.002 0.000 0.198 117 E C 1.535 178.150 176.600 0.026 0.000 1.007 117 E CA 0.903 57.322 56.400 0.031 0.000 0.845 117 E CB -0.856 28.851 29.700 0.012 0.000 0.766 117 E HN 0.478 nan 8.360 nan 0.000 0.507 118 Q N 0.090 119.909 119.800 0.031 0.000 2.320 118 Q HA 0.153 4.494 4.340 0.002 0.000 0.201 118 Q C -0.513 175.510 176.000 0.038 0.000 0.910 118 Q CA -0.049 55.767 55.803 0.022 0.000 0.946 118 Q CB 0.917 29.661 28.738 0.010 0.000 1.062 118 Q HN 0.062 nan 8.270 nan 0.000 0.503 119 V N 0.715 120.671 119.914 0.070 0.000 2.513 119 V HA 0.674 4.795 4.120 0.002 0.000 0.299 119 V C -0.334 175.822 176.094 0.103 0.000 1.035 119 V CA -0.858 61.503 62.300 0.101 0.000 0.889 119 V CB 1.571 33.507 31.823 0.188 0.000 0.988 119 V HN 0.145 nan 8.190 nan 0.000 0.440 120 A N 4.073 126.951 122.820 0.096 0.000 2.355 120 A HA 0.854 5.175 4.320 0.002 0.000 0.324 120 A C -1.532 176.137 177.584 0.143 0.000 1.117 120 A CA -0.573 51.530 52.037 0.111 0.000 0.785 120 A CB 1.219 20.262 19.000 0.071 0.000 1.254 120 A HN 0.910 nan 8.150 nan 0.000 0.453 121 Y N 1.607 121.923 120.300 0.027 0.000 2.386 121 Y HA 0.610 5.161 4.550 0.001 0.000 0.334 121 Y C -1.072 174.849 175.900 0.034 0.000 1.002 121 Y CA -0.709 57.394 58.100 0.006 0.000 1.068 121 Y CB 1.522 39.941 38.460 -0.068 0.000 1.203 121 Y HN 0.580 nan 8.280 nan 0.000 0.443 122 I N 6.441 126.999 120.570 -0.019 0.000 2.330 122 I HA 0.596 4.767 4.170 0.002 0.000 0.289 122 I C 0.403 176.605 176.117 0.141 0.000 1.001 122 I CA -0.398 60.959 61.300 0.095 0.000 1.193 122 I CB 1.104 39.116 38.000 0.020 0.000 1.345 122 I HN 0.755 nan 8.210 nan 0.000 0.461 123 G N 3.647 112.627 108.800 0.299 0.000 2.685 123 G HA2 0.478 4.439 3.960 0.002 0.000 0.298 123 G HA3 0.478 4.439 3.960 0.002 0.000 0.298 123 G C -0.280 174.724 174.900 0.173 0.000 1.277 123 G CA -0.316 44.968 45.100 0.307 0.000 0.986 123 G HN 0.658 nan 8.290 nan 0.000 0.487 124 D N -1.866 118.622 120.400 0.148 0.000 2.453 124 D HA 0.128 4.769 4.640 0.002 0.000 0.256 124 D C -0.521 175.843 176.300 0.106 0.000 1.152 124 D CA 0.118 54.182 54.000 0.106 0.000 0.818 124 D CB 1.002 41.852 40.800 0.083 0.000 1.259 124 D HN 0.254 nan 8.370 nan 0.000 0.531 125 D N -0.316 120.143 120.400 0.099 0.000 2.652 125 D HA 0.333 4.974 4.640 0.002 0.000 0.285 125 D C 1.421 177.739 176.300 0.030 0.000 1.173 125 D CA -0.651 53.384 54.000 0.057 0.000 0.981 125 D CB 1.724 42.546 40.800 0.036 0.000 1.440 125 D HN -0.156 nan 8.370 nan 0.000 0.485 126 L N 0.871 122.062 121.223 -0.052 0.000 2.191 126 L HA -0.086 4.255 4.340 0.002 0.000 0.212 126 L C 2.282 179.170 176.870 0.030 0.000 1.103 126 L CA 0.585 55.406 54.840 -0.031 0.000 0.769 126 L CB -0.344 41.641 42.059 -0.123 0.000 0.908 126 L HN 0.444 nan 8.230 nan 0.000 0.438 127 I N 0.477 121.054 120.570 0.011 0.000 2.361 127 I HA -0.292 3.879 4.170 0.002 0.000 0.251 127 I C 1.956 178.074 176.117 0.003 0.000 1.133 127 I CA 1.634 62.942 61.300 0.013 0.000 1.413 127 I CB -0.381 37.630 38.000 0.019 0.000 1.073 127 I HN 0.229 nan 8.210 nan 0.000 0.424 128 D N -0.567 119.850 120.400 0.027 0.000 2.269 128 D HA -0.234 4.407 4.640 0.002 0.000 0.208 128 D C 1.845 178.027 176.300 -0.196 0.000 0.963 128 D CA 0.749 54.712 54.000 -0.062 0.000 0.864 128 D CB -0.459 40.404 40.800 0.105 0.000 0.936 128 D HN 0.612 nan 8.370 nan 0.000 0.505 129 W N 1.993 123.164 121.300 -0.215 0.000 2.363 129 W HA -0.101 4.560 4.660 0.002 0.000 0.296 129 W C -1.252 175.111 176.519 -0.259 0.000 1.212 129 W CA 0.794 58.005 57.345 -0.224 0.000 1.260 129 W CB -0.860 28.512 29.460 -0.147 0.000 1.131 129 W HN 0.035 nan 8.180 nan 0.000 0.530 130 P HA -0.190 nan 4.420 nan 0.000 0.216 130 P C 1.793 178.701 177.300 -0.654 0.000 1.150 130 P CA 1.880 64.687 63.100 -0.489 0.000 0.837 130 P CB -0.188 31.368 31.700 -0.240 0.000 0.786 131 V N -1.251 118.227 119.914 -0.728 0.000 2.346 131 V HA -0.179 3.942 4.120 0.002 0.000 0.244 131 V C 2.379 177.868 176.094 -1.008 0.000 1.037 131 V CA 1.631 63.353 62.300 -0.963 0.000 1.029 131 V CB -1.142 30.067 31.823 -1.024 0.000 0.663 131 V HN 0.061 nan 8.190 nan 0.000 0.454 132 M N 0.369 119.357 119.600 -1.019 0.000 2.202 132 M HA -0.181 4.300 4.480 0.002 0.000 0.262 132 M C 2.257 178.016 176.300 -0.900 0.000 1.063 132 M CA 2.071 56.908 55.300 -0.772 0.000 1.097 132 M CB -0.579 31.759 32.600 -0.438 0.000 1.382 132 M HN 0.396 nan 8.290 nan 0.000 0.413 133 A N -0.496 121.470 122.820 -1.424 0.000 2.067 133 A HA -0.130 4.191 4.320 0.002 0.000 0.219 133 A C 2.031 179.302 177.584 -0.522 0.000 1.158 133 A CA 1.191 52.511 52.037 -1.195 0.000 0.661 133 A CB -0.248 17.994 19.000 -1.263 0.000 0.801 133 A HN 0.472 nan 8.150 nan 0.000 0.452 134 Q N -0.614 118.901 119.800 -0.475 0.000 2.352 134 Q HA 0.145 4.486 4.340 0.002 0.000 0.212 134 Q C 0.878 176.810 176.000 -0.112 0.000 0.888 134 Q CA 0.643 56.304 55.803 -0.237 0.000 0.934 134 Q CB -0.073 28.539 28.738 -0.210 0.000 1.093 134 Q HN 0.618 nan 8.270 nan 0.000 0.523 135 V N -2.604 117.219 119.914 -0.151 0.000 3.170 135 V HA 0.656 4.777 4.120 0.002 0.000 0.309 135 V C 1.427 177.581 176.094 0.099 0.000 1.071 135 V CA 0.145 62.447 62.300 0.003 0.000 1.063 135 V CB 0.938 32.762 31.823 0.001 0.000 1.123 135 V HN 0.122 nan 8.190 nan 0.000 0.464 136 G N 0.826 109.679 108.800 0.087 0.000 2.422 136 G HA2 0.026 3.987 3.960 0.002 0.000 0.218 136 G HA3 0.026 3.987 3.960 0.002 0.000 0.218 136 G C 0.333 175.245 174.900 0.019 0.000 1.140 136 G CA 1.114 46.239 45.100 0.042 0.000 0.775 136 G HN 0.836 nan 8.290 nan 0.000 0.545 137 L N 1.656 122.957 121.223 0.130 0.000 2.485 137 L HA 0.507 4.848 4.340 0.002 0.000 0.260 137 L C -0.084 176.976 176.870 0.317 0.000 0.998 137 L CA -0.931 54.041 54.840 0.219 0.000 0.883 137 L CB 1.616 43.728 42.059 0.089 0.000 1.196 137 L HN 0.044 nan 8.230 nan 0.000 0.443 138 S N 3.443 119.430 115.700 0.478 0.000 2.525 138 S HA 0.849 5.320 4.470 0.002 0.000 0.278 138 S C -0.361 174.387 174.600 0.246 0.000 1.234 138 S CA -0.615 57.715 58.200 0.216 0.000 1.058 138 S CB 1.627 64.833 63.200 0.011 0.000 0.983 138 S HN 0.377 nan 8.310 nan 0.000 0.495 139 V N 2.068 122.125 119.914 0.238 0.000 2.531 139 V HA 0.776 4.897 4.120 0.002 0.000 0.301 139 V C 0.057 176.255 176.094 0.174 0.000 1.034 139 V CA -0.726 61.711 62.300 0.229 0.000 0.865 139 V CB 1.492 33.459 31.823 0.240 0.000 0.995 139 V HN 1.201 nan 8.190 nan 0.000 0.424 140 A N 4.214 127.097 122.820 0.106 0.000 2.304 140 A HA 0.835 5.156 4.320 0.002 0.000 0.323 140 A C -0.116 177.478 177.584 0.018 0.000 1.195 140 A CA -0.581 51.497 52.037 0.069 0.000 0.826 140 A CB 1.420 20.441 19.000 0.034 0.000 1.184 140 A HN 1.382 nan 8.150 nan 0.000 0.496 141 V N 0.721 120.654 119.914 0.032 0.000 2.963 141 V HA 0.449 4.570 4.120 0.002 0.000 0.306 141 V C 1.502 177.581 176.094 -0.024 0.000 1.077 141 V CA 0.285 62.589 62.300 0.006 0.000 1.124 141 V CB 0.029 31.867 31.823 0.026 0.000 0.987 141 V HN 1.497 nan 8.190 nan 0.000 0.487 142 A N 2.671 125.467 122.820 -0.041 0.000 1.940 142 A HA -0.211 4.110 4.320 0.002 0.000 0.221 142 A C 1.431 178.994 177.584 -0.035 0.000 1.190 142 A CA 2.192 54.200 52.037 -0.049 0.000 0.647 142 A CB -0.909 18.070 19.000 -0.036 0.000 0.821 142 A HN 1.229 nan 8.150 nan 0.000 0.457 143 D N -0.886 119.502 120.400 -0.019 0.000 2.738 143 D HA 0.528 5.169 4.640 0.002 0.000 0.246 143 D C 0.308 176.604 176.300 -0.007 0.000 1.270 143 D CA 0.259 54.248 54.000 -0.019 0.000 0.833 143 D CB -0.679 40.113 40.800 -0.013 0.000 1.040 143 D HN 0.430 nan 8.370 nan 0.000 0.487 144 A N 0.421 123.242 122.820 0.002 0.000 2.366 144 A HA 0.136 4.457 4.320 0.002 0.000 0.250 144 A C 0.441 178.045 177.584 0.033 0.000 1.099 144 A CA -0.416 51.642 52.037 0.035 0.000 0.794 144 A CB 0.012 19.038 19.000 0.044 0.000 1.056 144 A HN 0.521 nan 8.150 nan 0.000 0.499 145 H N 0.982 120.044 119.070 -0.014 0.000 3.094 145 H HA 0.011 4.569 4.556 0.002 0.000 0.320 145 H C -1.582 173.720 175.328 -0.044 0.000 1.000 145 H CA -0.703 55.330 56.048 -0.026 0.000 1.413 145 H CB 0.764 30.512 29.762 -0.023 0.000 1.405 145 H HN 0.234 nan 8.280 nan 0.000 0.586 146 P HA -0.181 nan 4.420 nan 0.000 0.217 146 P C 1.764 179.036 177.300 -0.047 0.000 1.148 146 P CA 1.192 64.176 63.100 -0.193 0.000 0.834 146 P CB 0.143 31.680 31.700 -0.272 0.000 0.783 147 L N -2.162 119.147 121.223 0.144 0.000 2.291 147 L HA -0.107 4.234 4.340 0.002 0.000 0.214 147 L C 2.252 179.084 176.870 -0.063 0.000 1.120 147 L CA 0.616 55.498 54.840 0.070 0.000 0.799 147 L CB -0.617 41.511 42.059 0.115 0.000 0.925 147 L HN 0.008 nan 8.230 nan 0.000 0.446 148 L N -0.606 120.611 121.223 -0.011 0.000 2.209 148 L HA -0.055 4.286 4.340 0.002 0.000 0.207 148 L C 2.223 179.023 176.870 -0.117 0.000 1.094 148 L CA 1.268 56.046 54.840 -0.103 0.000 0.790 148 L CB -0.178 41.885 42.059 0.006 0.000 0.932 148 L HN 0.067 nan 8.230 nan 0.000 0.447 149 L N 0.235 121.415 121.223 -0.071 0.000 1.978 149 L HA -0.225 4.116 4.340 0.002 0.000 0.218 149 L C -0.229 176.585 176.870 -0.093 0.000 1.075 149 L CA 1.722 56.519 54.840 -0.073 0.000 0.767 149 L CB -2.219 39.800 42.059 -0.066 0.000 0.890 149 L HN 0.284 nan 8.230 nan 0.000 0.434 150 P HA -0.081 nan 4.420 nan 0.000 0.237 150 P C 1.066 178.275 177.300 -0.151 0.000 1.178 150 P CA 1.052 64.087 63.100 -0.109 0.000 0.766 150 P CB 0.045 31.683 31.700 -0.105 0.000 0.876 151 K N -0.538 119.709 120.400 -0.255 0.000 2.186 151 K HA 0.187 4.508 4.320 0.002 0.000 0.202 151 K C 1.115 177.620 176.600 -0.160 0.000 1.052 151 K CA 0.127 56.172 56.287 -0.403 0.000 0.965 151 K CB -0.106 31.751 32.500 -1.073 0.000 0.746 151 K HN 0.067 nan 8.250 nan 0.000 0.457 152 A N 0.759 123.543 122.820 -0.059 0.000 2.351 152 A HA 0.099 4.420 4.320 0.002 0.000 0.257 152 A C 0.139 177.736 177.584 0.020 0.000 1.087 152 A CA -0.145 51.909 52.037 0.028 0.000 0.798 152 A CB 0.084 19.131 19.000 0.078 0.000 1.033 152 A HN 0.280 nan 8.150 nan 0.000 0.488 153 H N -0.904 118.270 119.070 0.172 0.000 2.423 153 H HA 0.018 4.574 4.556 0.002 0.000 0.297 153 H C -0.396 175.061 175.328 0.216 0.000 1.075 153 H CA 2.252 58.396 56.048 0.160 0.000 1.342 153 H CB 0.041 29.889 29.762 0.142 0.000 1.395 153 H HN 0.633 nan 8.280 nan 0.000 0.530 154 Y N 0.145 120.549 120.300 0.172 0.000 2.470 154 Y HA 0.405 4.956 4.550 0.001 0.000 0.341 154 Y C -1.621 174.325 175.900 0.077 0.000 1.021 154 Y CA -1.359 56.810 58.100 0.114 0.000 1.025 154 Y CB 1.393 39.915 38.460 0.104 0.000 1.266 154 Y HN -0.303 nan 8.280 nan 0.000 0.448 155 V N 5.444 125.011 119.914 -0.577 0.000 2.417 155 V HA 0.347 4.468 4.120 0.002 0.000 0.291 155 V C 0.048 175.652 176.094 -0.816 0.000 1.024 155 V CA -0.539 61.484 62.300 -0.461 0.000 0.861 155 V CB 1.592 33.265 31.823 -0.250 0.000 0.985 155 V HN 0.897 nan 8.190 nan 0.000 0.436 156 T N 2.691 116.967 114.554 -0.463 0.000 2.900 156 T HA 0.222 4.573 4.350 0.002 0.000 0.307 156 T C 1.006 175.585 174.700 -0.201 0.000 1.065 156 T CA -0.235 61.678 62.100 -0.312 0.000 1.105 156 T CB 1.003 69.828 68.868 -0.072 0.000 0.979 156 T HN 0.503 nan 8.240 nan 0.000 0.544 157 R N 0.600 121.040 120.500 -0.100 0.000 2.119 157 R HA 0.278 4.619 4.340 0.002 0.000 0.222 157 R C 0.600 176.908 176.300 0.014 0.000 1.088 157 R CA 0.550 56.645 56.100 -0.010 0.000 0.984 157 R CB -0.213 30.150 30.300 0.105 0.000 0.884 157 R HN 0.616 nan 8.270 nan 0.000 0.447 158 I N 1.694 122.270 120.570 0.009 0.000 2.472 158 I HA 0.119 4.290 4.170 0.002 0.000 0.290 158 I C 0.348 176.473 176.117 0.013 0.000 1.016 158 I CA -0.583 60.738 61.300 0.035 0.000 1.348 158 I CB 1.056 39.092 38.000 0.059 0.000 1.417 158 I HN 0.048 nan 8.210 nan 0.000 0.521 159 K N 2.960 123.374 120.400 0.022 0.000 2.138 159 K HA 0.332 4.653 4.320 0.002 0.000 0.251 159 K C 0.601 177.216 176.600 0.025 0.000 1.015 159 K CA -0.427 55.870 56.287 0.016 0.000 0.917 159 K CB 0.473 32.982 32.500 0.016 0.000 1.021 159 K HN 0.837 nan 8.250 nan 0.000 0.485 160 G N -0.282 108.533 108.800 0.024 0.000 2.305 160 G HA2 0.277 4.238 3.960 0.002 0.000 0.243 160 G HA3 0.277 4.238 3.960 0.002 0.000 0.243 160 G C 0.907 175.828 174.900 0.036 0.000 1.288 160 G CA 0.300 45.420 45.100 0.033 0.000 0.901 160 G HN 0.773 nan 8.290 nan 0.000 0.516 161 G N 2.100 110.929 108.800 0.048 0.000 2.205 161 G HA2 -0.273 3.688 3.960 0.002 0.000 0.261 161 G HA3 -0.273 3.688 3.960 0.002 0.000 0.261 161 G C 1.302 176.236 174.900 0.056 0.000 0.980 161 G CA 0.602 45.732 45.100 0.050 0.000 0.632 161 G HN 0.717 nan 8.290 nan 0.000 0.533 162 R N -0.040 120.494 120.500 0.055 0.000 2.437 162 R HA 0.442 4.783 4.340 0.002 0.000 0.257 162 R C 1.612 177.957 176.300 0.076 0.000 0.927 162 R CA 0.871 57.007 56.100 0.060 0.000 1.078 162 R CB 0.384 30.715 30.300 0.051 0.000 1.161 162 R HN 1.418 nan 8.270 nan 0.000 0.529 163 G N -0.003 108.844 108.800 0.078 0.000 2.148 163 G HA2 -0.175 3.786 3.960 0.002 0.000 0.120 163 G HA3 -0.175 3.786 3.960 0.002 0.000 0.120 163 G C 0.810 175.747 174.900 0.062 0.000 1.034 163 G CA 0.098 45.253 45.100 0.091 0.000 0.710 163 G HN 0.294 nan 8.290 nan 0.000 0.495 164 A N -0.285 122.561 122.820 0.042 0.000 1.930 164 A HA 0.310 4.631 4.320 0.002 0.000 0.217 164 A C 2.513 180.106 177.584 0.015 0.000 1.175 164 A CA 2.469 54.514 52.037 0.012 0.000 0.627 164 A CB -0.278 18.736 19.000 0.022 0.000 0.815 164 A HN 1.048 nan 8.150 nan 0.000 0.443 165 V N 0.038 119.976 119.914 0.040 0.000 2.307 165 V HA -0.198 3.923 4.120 0.002 0.000 0.245 165 V C 2.701 178.818 176.094 0.040 0.000 1.045 165 V CA 2.029 64.353 62.300 0.039 0.000 1.024 165 V CB -0.810 31.042 31.823 0.050 0.000 0.651 165 V HN 0.509 nan 8.190 nan 0.000 0.449 166 R N 0.650 121.189 120.500 0.066 0.000 2.091 166 R HA -0.206 4.135 4.340 0.002 0.000 0.238 166 R C 2.255 178.599 176.300 0.074 0.000 1.136 166 R CA 2.146 58.308 56.100 0.103 0.000 0.959 166 R CB -0.814 29.579 30.300 0.155 0.000 0.856 166 R HN 0.728 nan 8.270 nan 0.000 0.437 167 E N -0.560 119.615 120.200 -0.042 0.000 2.058 167 E HA -0.144 4.207 4.350 0.002 0.000 0.194 167 E C 1.784 178.283 176.600 -0.169 0.000 0.997 167 E CA 1.745 57.934 56.400 -0.351 0.000 0.801 167 E CB 0.071 29.363 29.700 -0.680 0.000 0.746 167 E HN 0.163 nan 8.360 nan 0.000 0.450 168 V N 0.498 120.376 119.914 -0.060 0.000 2.358 168 V HA -0.297 3.824 4.120 0.002 0.000 0.246 168 V C 2.581 178.667 176.094 -0.013 0.000 1.047 168 V CA 1.550 63.836 62.300 -0.024 0.000 1.035 168 V CB -0.470 31.369 31.823 0.027 0.000 0.658 168 V HN 0.541 nan 8.190 nan 0.000 0.452 169 C N 0.275 119.583 119.300 0.012 0.000 2.413 169 C HA -0.183 4.278 4.460 0.002 0.000 0.276 169 C C 2.549 177.563 174.990 0.039 0.000 1.236 169 C CA 1.016 60.047 59.018 0.023 0.000 1.735 169 C CB -1.081 26.679 27.740 0.033 0.000 2.031 169 C HN 0.598 nan 8.230 nan 0.000 0.474 170 D N 0.533 120.982 120.400 0.081 0.000 2.097 170 D HA -0.116 4.525 4.640 0.002 0.000 0.195 170 D C 1.923 178.270 176.300 0.080 0.000 0.989 170 D CA 0.967 55.043 54.000 0.127 0.000 0.827 170 D CB -0.639 40.326 40.800 0.275 0.000 0.966 170 D HN 0.363 nan 8.370 nan 0.000 0.456 171 L N 0.899 122.140 121.223 0.030 0.000 2.017 171 L HA -0.118 4.223 4.340 0.002 0.000 0.208 171 L C 2.194 179.041 176.870 -0.038 0.000 1.073 171 L CA 1.392 56.210 54.840 -0.036 0.000 0.745 171 L CB -0.541 41.418 42.059 -0.168 0.000 0.894 171 L HN -0.014 nan 8.230 nan 0.000 0.432 172 I N -0.970 119.580 120.570 -0.033 0.000 2.163 172 I HA -0.343 3.828 4.170 0.002 0.000 0.243 172 I C 2.381 178.492 176.117 -0.010 0.000 1.085 172 I CA 1.516 62.801 61.300 -0.025 0.000 1.347 172 I CB -0.359 37.631 38.000 -0.016 0.000 1.044 172 I HN 0.280 nan 8.210 nan 0.000 0.408 173 L N -0.291 120.934 121.223 0.003 0.000 2.093 173 L HA -0.204 4.137 4.340 0.002 0.000 0.208 173 L C 2.536 179.414 176.870 0.012 0.000 1.085 173 L CA 0.770 55.616 54.840 0.009 0.000 0.755 173 L CB -0.526 41.544 42.059 0.018 0.000 0.904 173 L HN 0.279 nan 8.230 nan 0.000 0.435 174 L N 0.445 121.680 121.223 0.019 0.000 2.017 174 L HA -0.151 4.190 4.340 0.002 0.000 0.208 174 L C 2.628 179.501 176.870 0.005 0.000 1.073 174 L CA 2.062 56.914 54.840 0.020 0.000 0.745 174 L CB -0.735 41.343 42.059 0.032 0.000 0.894 174 L HN 0.139 nan 8.230 nan 0.000 0.432 175 A N -1.240 121.576 122.820 -0.008 0.000 1.972 175 A HA -0.213 4.108 4.320 0.002 0.000 0.219 175 A C 2.023 179.599 177.584 -0.012 0.000 1.169 175 A CA 1.739 53.766 52.037 -0.017 0.000 0.635 175 A CB -0.496 18.484 19.000 -0.033 0.000 0.810 175 A HN 0.717 nan 8.150 nan 0.000 0.446 176 Q N -0.552 119.243 119.800 -0.008 0.000 2.204 176 Q HA 0.101 4.442 4.340 0.002 0.000 0.209 176 Q C -0.804 175.195 176.000 -0.002 0.000 0.861 176 Q CA -0.032 55.767 55.803 -0.007 0.000 0.971 176 Q CB 0.410 29.144 28.738 -0.007 0.000 1.095 176 Q HN 0.507 nan 8.270 nan 0.000 0.486 177 D N 1.013 121.414 120.400 0.001 0.000 2.708 177 D HA -0.188 4.453 4.640 0.002 0.000 0.236 177 D C 0.045 176.349 176.300 0.006 0.000 1.146 177 D CA 1.119 55.121 54.000 0.005 0.000 0.662 177 D CB -0.706 40.096 40.800 0.003 0.000 1.059 177 D HN 0.391 nan 8.370 nan 0.000 0.428 178 K N -0.656 119.749 120.400 0.007 0.000 2.438 178 K HA 0.147 4.468 4.320 0.002 0.000 0.206 178 K C 1.669 178.278 176.600 0.014 0.000 1.081 178 K CA -0.452 55.839 56.287 0.007 0.000 1.053 178 K CB 0.711 33.212 32.500 0.001 0.000 0.908 178 K HN -0.002 nan 8.250 nan 0.000 0.556 179 L N 2.080 123.316 121.223 0.022 0.000 2.072 179 L HA -0.068 4.273 4.340 0.002 0.000 0.205 179 L C 1.779 178.673 176.870 0.040 0.000 1.079 179 L CA 1.947 56.809 54.840 0.036 0.000 0.752 179 L CB -0.033 42.052 42.059 0.043 0.000 0.906 179 L HN 0.115 nan 8.230 nan 0.000 0.436 180 E N -0.792 119.426 120.200 0.031 0.000 2.110 180 E HA -0.158 4.193 4.350 0.002 0.000 0.193 180 E C 1.904 178.523 176.600 0.031 0.000 0.988 180 E CA 1.072 57.490 56.400 0.030 0.000 0.804 180 E CB -0.398 29.315 29.700 0.021 0.000 0.745 180 E HN 0.651 nan 8.360 nan 0.000 0.458 181 G N 0.740 109.555 108.800 0.025 0.000 2.838 181 G HA2 0.222 4.183 3.960 0.002 0.000 0.210 181 G HA3 0.222 4.183 3.960 0.002 0.000 0.210 181 G C 0.537 175.450 174.900 0.021 0.000 1.153 181 G CA 0.246 45.359 45.100 0.022 0.000 0.778 181 G HN 0.282 nan 8.290 nan 0.000 0.539 182 A N 0.734 123.566 122.820 0.020 0.000 2.483 182 A HA 0.549 4.870 4.320 0.002 0.000 0.238 182 A C 0.693 178.283 177.584 0.011 0.000 1.070 182 A CA 0.867 52.905 52.037 0.002 0.000 0.770 182 A CB 0.014 19.009 19.000 -0.008 0.000 1.008 182 A HN 0.680 nan 8.150 nan 0.000 0.497 183 T N -1.340 113.189 114.554 -0.042 0.000 2.903 183 T HA 0.667 5.018 4.350 0.002 0.000 0.299 183 T C -0.145 174.412 174.700 -0.237 0.000 1.093 183 T CA -0.019 62.054 62.100 -0.045 0.000 1.002 183 T CB 1.938 70.819 68.868 0.022 0.000 1.127 183 T HN 1.426 nan 8.240 nan 0.000 0.488 184 G N 1.610 110.165 108.800 -0.409 0.000 4.876 184 G HA2 0.503 4.464 3.960 0.002 0.000 0.304 184 G HA3 0.503 4.464 3.960 0.002 0.000 0.304 184 G C -0.439 174.377 174.900 -0.140 0.000 1.396 184 G CA -0.477 44.295 45.100 -0.547 0.000 0.978 184 G HN 0.852 nan 8.290 nan 0.000 0.565 185 L N 0.788 121.990 121.223 -0.035 0.000 2.418 185 L HA 0.518 4.859 4.340 0.002 0.000 0.265 185 L C 0.655 177.522 176.870 -0.004 0.000 1.143 185 L CA -0.444 54.411 54.840 0.026 0.000 0.809 185 L CB 1.341 43.417 42.059 0.027 0.000 1.124 185 L HN 0.232 nan 8.230 nan 0.000 0.456 186 S N 3.294 119.001 115.700 0.012 0.000 2.600 186 S HA 0.279 4.750 4.470 0.002 0.000 0.265 186 S C 0.283 174.876 174.600 -0.012 0.000 1.325 186 S CA -0.569 57.629 58.200 -0.004 0.000 1.002 186 S CB 0.734 63.937 63.200 0.005 0.000 0.921 186 S HN 0.528 nan 8.310 nan 0.000 0.554 187 I N 0.000 120.558 120.570 -0.020 0.000 2.984 187 I HA 0.000 4.171 4.170 0.002 0.000 0.288 187 I CA 0.000 61.287 61.300 -0.021 0.000 1.566 187 I CB 0.000 37.983 38.000 -0.028 0.000 1.214 187 I HN 0.000 nan 8.210 nan 0.000 0.494