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 1kiu_1_I DATA FIRST_RESID 1 DATA SEQUENCE GVALGATRVI YPAGQKQVQL AVTNNDENST YLIQSWVENA DGVKDGRFIV DATA SEQUENCE TPPLFAMKGK KENTLRILDA TNNQLPQDRE SLFWMNVKAI PSMDKSKLTE DATA SEQUENCE NTLQLAIISR IKLYYRPAKL ALPPDQAAEK LRFRRSANSL TLINPTPYYL DATA SEQUENCE TVTELNAGTR VLENALVPPM GESTVKLPSD AGSNITYRTI NDYGALTPKM DATA SEQUENCE TGVME 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.847 174.900 -0.089 0.000 0.946 1 G CA 0.000 45.067 45.100 -0.055 0.000 0.502 2 V N 1.379 121.235 119.914 -0.096 0.000 2.313 2 V HA 0.754 4.874 4.120 0.000 0.000 0.278 2 V C 0.475 176.529 176.094 -0.065 0.000 1.017 2 V CA -0.184 62.054 62.300 -0.104 0.000 0.823 2 V CB 1.266 33.009 31.823 -0.134 0.000 1.010 2 V HN 1.394 nan 8.190 nan 0.000 0.443 3 A N 5.961 128.751 122.820 -0.050 0.000 2.943 3 A HA 0.589 4.909 4.320 0.000 0.000 0.327 3 A C -0.338 177.230 177.584 -0.028 0.000 1.141 3 A CA -0.475 51.542 52.037 -0.034 0.000 0.773 3 A CB 0.245 19.231 19.000 -0.024 0.000 1.143 3 A HN 0.796 nan 8.150 nan 0.000 0.463 4 L N 1.585 122.789 121.223 -0.032 0.000 2.667 4 L HA -0.070 4.270 4.340 0.000 0.000 0.278 4 L C 1.831 178.692 176.870 -0.015 0.000 1.217 4 L CA 0.531 55.356 54.840 -0.026 0.000 0.935 4 L CB 0.620 42.660 42.059 -0.031 0.000 1.193 4 L HN 0.823 nan 8.230 nan 0.000 0.493 5 G N 3.354 112.147 108.800 -0.012 0.000 2.499 5 G HA2 -0.070 3.890 3.960 0.000 0.000 0.221 5 G HA3 -0.070 3.890 3.960 0.000 0.000 0.221 5 G C 0.593 175.489 174.900 -0.007 0.000 1.109 5 G CA 0.756 45.850 45.100 -0.009 0.000 0.749 5 G HN 0.723 nan 8.290 nan 0.000 0.568 6 A N -0.674 122.142 122.820 -0.007 0.000 2.356 6 A HA 0.626 4.946 4.320 0.000 0.000 0.310 6 A C 0.759 178.339 177.584 -0.006 0.000 1.075 6 A CA 0.308 52.343 52.037 -0.004 0.000 0.746 6 A CB 1.346 20.343 19.000 -0.005 0.000 1.221 6 A HN 0.302 nan 8.150 nan 0.000 0.443 7 T N -1.272 113.281 114.554 -0.002 0.000 3.010 7 T HA 0.303 4.653 4.350 0.000 0.000 0.257 7 T C 0.359 175.054 174.700 -0.008 0.000 1.020 7 T CA 0.014 62.115 62.100 0.002 0.000 0.938 7 T CB -0.237 68.637 68.868 0.008 0.000 1.049 7 T HN 0.914 nan 8.240 nan 0.000 0.522 8 R N 0.212 120.693 120.500 -0.033 0.000 2.792 8 R HA 0.562 4.902 4.340 0.000 0.000 0.285 8 R C -2.197 174.047 176.300 -0.093 0.000 1.207 8 R CA -0.671 55.371 56.100 -0.097 0.000 1.091 8 R CB 0.571 30.787 30.300 -0.140 0.000 1.263 8 R HN 0.040 nan 8.270 nan 0.000 0.403 9 V N 3.970 123.830 119.914 -0.090 0.000 2.630 9 V HA 0.523 4.643 4.120 0.000 0.000 0.305 9 V C 0.221 176.300 176.094 -0.025 0.000 1.046 9 V CA -1.014 61.264 62.300 -0.036 0.000 0.934 9 V CB 2.024 33.844 31.823 -0.004 0.000 1.003 9 V HN 0.612 nan 8.190 nan 0.000 0.451 10 I N 3.282 123.873 120.570 0.035 0.000 2.355 10 I HA 0.302 4.472 4.170 0.000 0.000 0.288 10 I C -0.835 175.371 176.117 0.149 0.000 0.999 10 I CA -0.580 60.782 61.300 0.103 0.000 1.163 10 I CB 1.195 39.243 38.000 0.080 0.000 1.316 10 I HN 0.650 nan 8.210 nan 0.000 0.454 11 Y N 8.963 129.311 120.300 0.080 0.000 2.404 11 Y HA 0.407 4.957 4.550 0.000 0.000 0.344 11 Y C -2.214 173.719 175.900 0.054 0.000 0.970 11 Y CA -1.981 56.165 58.100 0.076 0.000 1.180 11 Y CB 1.058 39.620 38.460 0.171 0.000 1.138 11 Y HN 0.433 nan 8.280 nan 0.000 0.510 12 P HA 0.177 nan 4.420 nan 0.000 0.274 12 P C -1.213 175.973 177.300 -0.191 0.000 1.260 12 P CA -0.145 62.838 63.100 -0.195 0.000 0.793 12 P CB 0.675 32.257 31.700 -0.196 0.000 1.048 13 A N 0.389 123.134 122.820 -0.124 0.000 2.293 13 A HA 0.558 4.878 4.320 0.000 0.000 0.302 13 A C 1.086 178.682 177.584 0.020 0.000 1.119 13 A CA 0.088 52.108 52.037 -0.028 0.000 0.823 13 A CB -0.604 18.346 19.000 -0.083 0.000 1.097 13 A HN 0.798 nan 8.150 nan 0.000 0.491 14 G N 0.130 109.002 108.800 0.120 0.000 2.179 14 G HA2 -0.192 3.768 3.960 0.000 0.000 0.257 14 G HA3 -0.192 3.768 3.960 0.000 0.000 0.257 14 G C 0.192 175.118 174.900 0.044 0.000 1.010 14 G CA 0.584 45.736 45.100 0.086 0.000 0.736 14 G HN 0.762 nan 8.290 nan 0.000 0.513 15 Q N -0.679 119.126 119.800 0.008 0.000 2.214 15 Q HA 0.480 4.820 4.340 0.000 0.000 0.251 15 Q C 1.158 177.186 176.000 0.047 0.000 0.936 15 Q CA -0.289 55.461 55.803 -0.089 0.000 0.894 15 Q CB 1.714 30.221 28.738 -0.384 0.000 1.252 15 Q HN 0.441 nan 8.270 nan 0.000 0.448 16 K N 1.217 121.638 120.400 0.036 0.000 2.118 16 K HA 0.010 4.330 4.320 0.000 0.000 0.214 16 K C 0.098 176.781 176.600 0.138 0.000 1.023 16 K CA 0.605 56.955 56.287 0.105 0.000 0.948 16 K CB 0.375 32.910 32.500 0.059 0.000 0.851 16 K HN 0.657 nan 8.250 nan 0.000 0.455 17 Q N 0.495 120.331 119.800 0.060 0.000 2.345 17 Q HA 0.499 4.839 4.340 0.000 0.000 0.268 17 Q C -1.287 174.723 176.000 0.016 0.000 1.054 17 Q CA -1.004 54.835 55.803 0.061 0.000 0.835 17 Q CB 2.549 31.308 28.738 0.035 0.000 1.339 17 Q HN -0.006 nan 8.270 nan 0.000 0.447 18 V N 2.614 122.553 119.914 0.041 0.000 2.340 18 V HA 0.172 4.292 4.120 0.000 0.000 0.277 18 V C -0.290 175.805 176.094 0.002 0.000 1.017 18 V CA -0.641 61.663 62.300 0.006 0.000 0.820 18 V CB 0.998 32.854 31.823 0.054 0.000 1.028 18 V HN 0.786 nan 8.190 nan 0.000 0.436 19 Q N 2.862 122.659 119.800 -0.005 0.000 2.524 19 Q HA 0.525 4.865 4.340 0.000 0.000 0.246 19 Q C -0.764 175.234 176.000 -0.004 0.000 1.063 19 Q CA -0.132 55.669 55.803 -0.003 0.000 0.945 19 Q CB 1.114 29.849 28.738 -0.005 0.000 1.292 19 Q HN 0.479 nan 8.270 nan 0.000 0.518 20 L N -0.318 120.905 121.223 0.001 0.000 2.735 20 L HA 0.503 4.843 4.340 0.000 0.000 0.258 20 L C -1.733 175.143 176.870 0.010 0.000 0.920 20 L CA -0.141 54.699 54.840 0.000 0.000 0.958 20 L CB 1.391 43.447 42.059 -0.006 0.000 1.499 20 L HN 0.698 nan 8.230 nan 0.000 0.441 21 A N 3.578 126.401 122.820 0.005 0.000 2.351 21 A HA 0.736 5.056 4.320 0.000 0.000 0.257 21 A C -0.743 176.854 177.584 0.022 0.000 1.087 21 A CA -0.188 51.856 52.037 0.012 0.000 0.798 21 A CB 0.760 19.760 19.000 0.001 0.000 1.033 21 A HN 0.929 nan 8.150 nan 0.000 0.488 22 V N 2.323 122.263 119.914 0.045 0.000 2.462 22 V HA 0.355 4.475 4.120 0.000 0.000 0.288 22 V C -0.022 176.105 176.094 0.055 0.000 1.020 22 V CA -0.425 61.908 62.300 0.056 0.000 0.857 22 V CB 1.151 33.048 31.823 0.123 0.000 1.013 22 V HN 0.991 nan 8.190 nan 0.000 0.431 23 T N 3.014 117.581 114.554 0.022 0.000 2.944 23 T HA 0.435 4.785 4.350 0.000 0.000 0.284 23 T C -0.198 174.506 174.700 0.007 0.000 1.010 23 T CA -0.513 61.599 62.100 0.019 0.000 1.025 23 T CB 1.433 70.304 68.868 0.005 0.000 1.079 23 T HN 0.622 nan 8.240 nan 0.000 0.516 24 N N 0.747 119.457 118.700 0.016 0.000 2.573 24 N HA 0.238 4.978 4.740 0.000 0.000 0.262 24 N C 0.249 175.767 175.510 0.013 0.000 1.029 24 N CA -0.443 52.607 53.050 0.001 0.000 0.882 24 N CB 0.694 39.213 38.487 0.053 0.000 1.204 24 N HN 0.472 nan 8.380 nan 0.000 0.519 25 N N 1.784 120.480 118.700 -0.008 0.000 2.573 25 N HA -0.073 4.667 4.740 0.000 0.000 0.187 25 N C -0.761 174.763 175.510 0.025 0.000 1.107 25 N CA 0.583 53.636 53.050 0.005 0.000 0.918 25 N CB 0.112 38.595 38.487 -0.006 0.000 0.966 25 N HN 0.553 nan 8.380 nan 0.000 0.448 26 D N 1.240 121.666 120.400 0.043 0.000 2.346 26 D HA -0.031 4.609 4.640 0.000 0.000 0.260 26 D C 0.861 177.218 176.300 0.094 0.000 1.252 26 D CA 0.035 54.090 54.000 0.092 0.000 0.895 26 D CB 0.997 41.912 40.800 0.192 0.000 1.097 26 D HN 0.235 nan 8.370 nan 0.000 0.489 27 E N 2.465 122.704 120.200 0.066 0.000 2.026 27 E HA -0.191 4.159 4.350 0.000 0.000 0.206 27 E C 0.532 177.168 176.600 0.059 0.000 1.028 27 E CA 1.245 57.676 56.400 0.052 0.000 0.845 27 E CB -0.044 29.678 29.700 0.037 0.000 0.772 27 E HN 0.689 nan 8.360 nan 0.000 0.462 28 N N -0.344 118.390 118.700 0.057 0.000 2.448 28 N HA 0.342 5.082 4.740 0.000 0.000 0.279 28 N C -1.277 174.255 175.510 0.035 0.000 1.025 28 N CA -0.338 52.738 53.050 0.042 0.000 0.898 28 N CB 1.669 40.169 38.487 0.022 0.000 1.303 28 N HN -0.005 nan 8.380 nan 0.000 0.495 29 S N 0.508 116.222 115.700 0.023 0.000 2.715 29 S HA 0.202 4.672 4.470 0.000 0.000 0.290 29 S C -1.291 173.198 174.600 -0.185 0.000 1.008 29 S CA -0.947 57.190 58.200 -0.106 0.000 0.850 29 S CB 1.115 64.271 63.200 -0.074 0.000 1.059 29 S HN 0.413 nan 8.310 nan 0.000 0.455 30 T N 2.685 117.007 114.554 -0.387 0.000 2.823 30 T HA 0.708 5.058 4.350 0.000 0.000 0.279 30 T C -1.595 172.782 174.700 -0.537 0.000 0.998 30 T CA -0.339 61.599 62.100 -0.269 0.000 0.994 30 T CB 0.477 69.276 68.868 -0.114 0.000 0.960 30 T HN 0.565 nan 8.240 nan 0.000 0.448 31 Y N 1.162 121.485 120.300 0.038 0.000 2.386 31 Y HA 0.386 4.936 4.550 0.000 0.000 0.334 31 Y C 0.144 176.053 175.900 0.015 0.000 1.002 31 Y CA -1.246 56.868 58.100 0.023 0.000 1.068 31 Y CB 1.041 39.510 38.460 0.015 0.000 1.203 31 Y HN 0.461 nan 8.280 nan 0.000 0.443 32 L N 5.230 126.527 121.223 0.124 0.000 2.450 32 L HA 0.035 4.375 4.340 0.000 0.000 0.256 32 L C -0.134 176.739 176.870 0.006 0.000 1.374 32 L CA -0.125 54.752 54.840 0.063 0.000 1.210 32 L CB -0.886 41.202 42.059 0.047 0.000 1.394 32 L HN 0.506 nan 8.230 nan 0.000 0.438 33 I N 1.562 122.090 120.570 -0.072 0.000 3.075 33 I HA -0.193 3.977 4.170 0.000 0.000 0.320 33 I C 0.425 176.343 176.117 -0.332 0.000 1.211 33 I CA 1.094 62.214 61.300 -0.301 0.000 1.463 33 I CB -0.343 37.195 38.000 -0.771 0.000 1.308 33 I HN 0.656 nan 8.210 nan 0.000 0.553 34 Q N 4.470 124.151 119.800 -0.197 0.000 2.268 34 Q HA 0.469 4.809 4.340 0.000 0.000 0.266 34 Q C -1.301 174.690 176.000 -0.016 0.000 1.006 34 Q CA -0.494 55.309 55.803 0.000 0.000 0.824 34 Q CB 1.958 30.853 28.738 0.262 0.000 1.306 34 Q HN 0.823 nan 8.270 nan 0.000 0.424 35 S N 2.282 117.999 115.700 0.029 0.000 2.513 35 S HA 0.942 5.412 4.470 0.000 0.000 0.299 35 S C -1.189 173.523 174.600 0.186 0.000 1.087 35 S CA -0.610 57.540 58.200 -0.083 0.000 1.012 35 S CB 1.069 64.219 63.200 -0.085 0.000 1.044 35 S HN 0.705 nan 8.310 nan 0.000 0.485 36 W N -0.312 120.999 121.300 0.018 0.000 3.161 36 W HA 0.681 5.341 4.660 0.000 0.000 0.314 36 W C -2.676 173.894 176.519 0.085 0.000 1.245 36 W CA -1.150 56.222 57.345 0.046 0.000 1.191 36 W CB 0.150 29.634 29.460 0.040 0.000 1.392 36 W HN 0.527 nan 8.180 nan 0.000 0.568 37 V N 2.105 122.243 119.914 0.375 0.000 2.715 37 V HA 0.472 4.592 4.120 0.000 0.000 0.310 37 V C 0.089 176.463 176.094 0.466 0.000 1.054 37 V CA -0.571 61.943 62.300 0.356 0.000 0.928 37 V CB 1.515 33.553 31.823 0.359 0.000 1.007 37 V HN 0.802 nan 8.190 nan 0.000 0.437 38 E N 2.374 122.838 120.200 0.439 0.000 3.651 38 E HA 0.411 4.761 4.350 0.000 0.000 0.355 38 E C -0.382 176.348 176.600 0.217 0.000 0.603 38 E CA -0.430 56.172 56.400 0.337 0.000 1.746 38 E CB 0.465 30.360 29.700 0.327 0.000 2.323 38 E HN 0.781 nan 8.360 nan 0.000 0.497 39 N N -0.912 117.856 118.700 0.112 0.000 3.227 39 N HA 0.114 4.854 4.740 0.000 0.000 0.241 39 N C 0.059 175.528 175.510 -0.068 0.000 1.480 39 N CA 0.279 53.162 53.050 -0.279 0.000 0.886 39 N CB 0.905 39.207 38.487 -0.309 0.000 1.406 39 N HN 0.273 nan 8.380 nan 0.000 0.514 40 A N 0.343 122.991 122.820 -0.287 0.000 1.948 40 A HA -0.164 4.156 4.320 0.000 0.000 0.220 40 A C 0.723 178.415 177.584 0.180 0.000 1.177 40 A CA 2.285 54.290 52.037 -0.053 0.000 0.636 40 A CB -0.873 18.049 19.000 -0.130 0.000 0.815 40 A HN 0.738 nan 8.150 nan 0.000 0.449 41 D N -0.972 119.466 120.400 0.064 0.000 2.434 41 D HA 0.397 5.037 4.640 0.000 0.000 0.232 41 D C 0.975 177.311 176.300 0.060 0.000 1.166 41 D CA 0.826 54.862 54.000 0.060 0.000 0.830 41 D CB -0.274 40.529 40.800 0.005 0.000 0.960 41 D HN 0.520 nan 8.370 nan 0.000 0.497 42 G N 0.545 109.430 108.800 0.142 0.000 2.366 42 G HA2 -0.250 3.710 3.960 0.000 0.000 0.299 42 G HA3 -0.250 3.710 3.960 0.000 0.000 0.299 42 G C 0.038 174.980 174.900 0.070 0.000 1.020 42 G CA 0.002 45.156 45.100 0.091 0.000 1.026 42 G HN 0.317 nan 8.290 nan 0.000 0.512 43 V N 0.881 120.836 119.914 0.068 0.000 2.409 43 V HA 0.476 4.596 4.120 0.000 0.000 0.291 43 V C 0.662 176.796 176.094 0.066 0.000 1.020 43 V CA -0.550 61.775 62.300 0.040 0.000 0.848 43 V CB 1.720 33.543 31.823 0.000 0.000 0.990 43 V HN 0.721 nan 8.190 nan 0.000 0.430 44 K N 2.784 123.226 120.400 0.070 0.000 2.168 44 K HA 0.614 4.934 4.320 0.000 0.000 0.258 44 K C -0.520 176.106 176.600 0.043 0.000 1.010 44 K CA -0.008 56.332 56.287 0.089 0.000 0.929 44 K CB 1.240 33.748 32.500 0.013 0.000 0.998 44 K HN 0.743 nan 8.250 nan 0.000 0.479 45 D N -0.169 120.270 120.400 0.065 0.000 1.952 45 D HA 0.129 4.769 4.640 0.000 0.000 0.047 45 D C 0.513 176.849 176.300 0.060 0.000 1.444 45 D CA -0.124 53.899 54.000 0.040 0.000 0.875 45 D CB -0.193 40.622 40.800 0.025 0.000 3.060 45 D HN 0.627 nan 8.370 nan 0.000 0.193 46 G N -1.043 107.806 108.800 0.081 0.000 4.446 46 G HA2 0.052 4.012 3.960 0.000 0.000 0.205 46 G HA3 0.052 4.012 3.960 0.000 0.000 0.205 46 G C 0.422 175.377 174.900 0.092 0.000 0.820 46 G CA -0.453 44.701 45.100 0.090 0.000 0.792 46 G HN 0.073 nan 8.290 nan 0.000 0.525 47 R N 0.114 120.668 120.500 0.090 0.000 2.366 47 R HA 0.420 4.760 4.340 0.000 0.000 0.201 47 R C -0.716 175.538 176.300 -0.076 0.000 1.057 47 R CA 0.420 56.523 56.100 0.005 0.000 1.086 47 R CB -0.354 29.982 30.300 0.059 0.000 0.914 47 R HN 0.161 nan 8.270 nan 0.000 0.476 48 F N -1.389 118.570 119.950 0.015 0.000 2.684 48 F HA 0.229 4.756 4.527 0.000 0.000 0.329 48 F C -0.978 174.823 175.800 0.002 0.000 1.094 48 F CA -1.788 56.163 58.000 -0.082 0.000 1.116 48 F CB 0.513 39.409 39.000 -0.174 0.000 1.366 48 F HN -0.337 nan 8.300 nan 0.000 0.567 49 I N 3.525 124.205 120.570 0.183 0.000 2.577 49 I HA 0.687 4.857 4.170 0.000 0.000 0.305 49 I C -0.405 175.744 176.117 0.054 0.000 0.986 49 I CA -0.938 60.432 61.300 0.116 0.000 1.189 49 I CB 1.764 39.823 38.000 0.099 0.000 1.355 49 I HN 0.204 nan 8.210 nan 0.000 0.476 50 V N 3.004 122.966 119.914 0.079 0.000 2.588 50 V HA 0.761 4.881 4.120 0.000 0.000 0.304 50 V C -0.587 175.556 176.094 0.082 0.000 1.042 50 V CA -0.566 61.769 62.300 0.059 0.000 0.877 50 V CB 1.936 33.803 31.823 0.074 0.000 0.996 50 V HN 0.875 nan 8.190 nan 0.000 0.425 51 T N 2.539 117.139 114.554 0.077 0.000 3.071 51 T HA 0.526 4.876 4.350 0.000 0.000 0.311 51 T C -3.194 171.574 174.700 0.113 0.000 1.042 51 T CA -1.866 60.293 62.100 0.099 0.000 1.028 51 T CB 2.379 71.292 68.868 0.075 0.000 1.068 51 T HN 0.461 nan 8.240 nan 0.000 0.451 52 P HA 0.213 nan 4.420 nan 0.000 0.271 52 P C -1.909 175.548 177.300 0.261 0.000 1.226 52 P CA -1.339 61.915 63.100 0.256 0.000 0.765 52 P CB 1.218 33.134 31.700 0.360 0.000 0.835 53 P HA -0.060 nan 4.420 nan 0.000 0.213 53 P C 0.418 177.743 177.300 0.042 0.000 1.170 53 P CA 1.282 64.452 63.100 0.116 0.000 0.893 53 P CB 0.514 32.282 31.700 0.113 0.000 0.784 54 L N -0.708 120.545 121.223 0.049 0.000 2.436 54 L HA 0.594 4.934 4.340 0.000 0.000 0.268 54 L C -1.432 175.472 176.870 0.058 0.000 0.974 54 L CA -1.088 53.721 54.840 -0.052 0.000 0.826 54 L CB 1.479 43.547 42.059 0.015 0.000 1.291 54 L HN -0.080 nan 8.230 nan 0.000 0.406 55 F N 3.107 123.097 119.950 0.067 0.000 2.713 55 F HA 0.868 5.395 4.527 0.000 0.000 0.311 55 F C -1.064 174.772 175.800 0.060 0.000 1.141 55 F CA -1.052 56.981 58.000 0.054 0.000 0.939 55 F CB 0.960 39.987 39.000 0.044 0.000 1.325 55 F HN 0.480 nan 8.300 nan 0.000 0.453 56 A N 2.228 125.285 122.820 0.396 0.000 2.276 56 A HA 0.661 4.981 4.320 0.000 0.000 0.300 56 A C -0.484 177.304 177.584 0.341 0.000 1.235 56 A CA -0.516 51.686 52.037 0.275 0.000 0.867 56 A CB 0.399 19.489 19.000 0.151 0.000 1.137 56 A HN 0.895 nan 8.150 nan 0.000 0.527 57 M N 3.386 123.187 119.600 0.335 0.000 3.344 57 M HA 0.131 4.611 4.480 0.000 0.000 0.224 57 M C 0.097 176.518 176.300 0.202 0.000 1.164 57 M CA -0.169 55.308 55.300 0.295 0.000 1.135 57 M CB -0.105 32.723 32.600 0.379 0.000 1.228 57 M HN 0.633 nan 8.290 nan 0.000 0.586 58 K N 0.860 121.339 120.400 0.131 0.000 2.580 58 K HA 0.030 4.350 4.320 0.000 0.000 0.278 58 K C 1.033 177.685 176.600 0.087 0.000 0.960 58 K CA 1.499 57.834 56.287 0.080 0.000 0.988 58 K CB 0.269 32.797 32.500 0.047 0.000 0.887 58 K HN 0.734 nan 8.250 nan 0.000 0.509 59 G N 2.491 111.333 108.800 0.070 0.000 2.611 59 G HA2 -0.372 3.588 3.960 0.000 0.000 0.301 59 G HA3 -0.372 3.588 3.960 0.000 0.000 0.301 59 G C -0.322 174.645 174.900 0.111 0.000 1.233 59 G CA 1.034 46.178 45.100 0.073 0.000 0.993 59 G HN 0.655 nan 8.290 nan 0.000 0.553 60 K N 0.112 120.561 120.400 0.081 0.000 3.084 60 K HA 0.544 4.864 4.320 0.000 0.000 0.210 60 K C 0.483 177.117 176.600 0.056 0.000 1.137 60 K CA -0.425 55.909 56.287 0.078 0.000 1.010 60 K CB 0.764 33.300 32.500 0.058 0.000 0.806 60 K HN 0.504 nan 8.250 nan 0.000 0.460 61 K N 1.062 121.498 120.400 0.060 0.000 2.188 61 K HA 0.044 4.364 4.320 0.000 0.000 0.246 61 K C -0.240 176.379 176.600 0.033 0.000 1.026 61 K CA 0.031 56.338 56.287 0.034 0.000 0.871 61 K CB 0.391 32.904 32.500 0.021 0.000 1.042 61 K HN 0.252 nan 8.250 nan 0.000 0.509 62 E N 2.334 122.537 120.200 0.006 0.000 2.437 62 E HA 0.177 4.527 4.350 0.000 0.000 0.238 62 E C -1.605 174.980 176.600 -0.025 0.000 0.969 62 E CA -0.586 55.816 56.400 0.005 0.000 0.759 62 E CB 0.227 29.926 29.700 -0.002 0.000 1.283 62 E HN 0.382 nan 8.360 nan 0.000 0.416 63 N N 1.981 120.665 118.700 -0.026 0.000 2.446 63 N HA 0.192 4.932 4.740 0.000 0.000 0.265 63 N C 0.256 175.754 175.510 -0.020 0.000 0.975 63 N CA -0.392 52.587 53.050 -0.119 0.000 0.928 63 N CB 1.632 39.873 38.487 -0.411 0.000 1.160 63 N HN 0.385 nan 8.380 nan 0.000 0.495 64 T N 0.172 114.710 114.554 -0.027 0.000 2.895 64 T HA 0.417 4.767 4.350 0.000 0.000 0.386 64 T C 0.230 174.968 174.700 0.064 0.000 1.112 64 T CA -0.116 61.993 62.100 0.017 0.000 1.070 64 T CB 0.219 69.085 68.868 -0.004 0.000 1.319 64 T HN 0.280 nan 8.240 nan 0.000 0.519 65 L N -1.519 119.738 121.223 0.056 0.000 2.720 65 L HA 0.639 4.979 4.340 0.000 0.000 0.261 65 L C -0.966 175.926 176.870 0.037 0.000 1.046 65 L CA -1.418 53.470 54.840 0.080 0.000 0.886 65 L CB 2.364 44.478 42.059 0.091 0.000 1.493 65 L HN 0.573 nan 8.230 nan 0.000 0.407 66 R N 0.556 121.077 120.500 0.036 0.000 2.686 66 R HA 0.634 4.974 4.340 0.000 0.000 0.286 66 R C -1.084 175.210 176.300 -0.010 0.000 0.969 66 R CA -0.382 55.727 56.100 0.015 0.000 0.898 66 R CB 2.057 32.371 30.300 0.024 0.000 1.183 66 R HN 0.419 nan 8.270 nan 0.000 0.456 67 I N 4.667 125.217 120.570 -0.033 0.000 2.316 67 I HA 0.202 4.372 4.170 0.000 0.000 0.286 67 I C -0.231 175.835 176.117 -0.085 0.000 1.107 67 I CA -0.207 61.009 61.300 -0.139 0.000 1.219 67 I CB 0.118 37.984 38.000 -0.223 0.000 1.455 67 I HN 0.315 nan 8.210 nan 0.000 0.498 68 L N 3.983 125.180 121.223 -0.043 0.000 2.479 68 L HA 0.408 4.748 4.340 0.000 0.000 0.248 68 L C -0.002 176.918 176.870 0.084 0.000 1.205 68 L CA -0.171 54.697 54.840 0.047 0.000 0.817 68 L CB 0.445 42.541 42.059 0.061 0.000 1.162 68 L HN 0.413 nan 8.230 nan 0.000 0.486 69 D N -1.121 119.386 120.400 0.178 0.000 2.896 69 D HA 0.509 5.149 4.640 0.000 0.000 0.241 69 D C -0.279 176.110 176.300 0.148 0.000 1.188 69 D CA -0.342 53.809 54.000 0.251 0.000 0.879 69 D CB 2.217 43.225 40.800 0.346 0.000 1.553 69 D HN 0.508 nan 8.370 nan 0.000 0.515 70 A N 2.841 125.728 122.820 0.111 0.000 2.259 70 A HA 0.201 4.521 4.320 0.000 0.000 0.213 70 A C 1.248 178.851 177.584 0.032 0.000 1.209 70 A CA 0.218 52.295 52.037 0.067 0.000 0.910 70 A CB 0.037 19.075 19.000 0.064 0.000 0.946 70 A HN 0.503 nan 8.150 nan 0.000 0.497 71 T N 0.122 114.675 114.554 -0.001 0.000 2.589 71 T HA -0.025 4.325 4.350 0.000 0.000 0.342 71 T C 0.667 175.355 174.700 -0.019 0.000 1.044 71 T CA 0.611 62.685 62.100 -0.042 0.000 1.020 71 T CB -0.043 68.743 68.868 -0.136 0.000 1.070 71 T HN 0.479 nan 8.240 nan 0.000 0.524 72 N N 1.163 119.846 118.700 -0.029 0.000 2.273 72 N HA 0.149 4.889 4.740 0.000 0.000 0.231 72 N C -0.215 175.292 175.510 -0.005 0.000 1.134 72 N CA -0.218 52.828 53.050 -0.007 0.000 0.856 72 N CB 0.052 38.536 38.487 -0.005 0.000 1.068 72 N HN 0.574 nan 8.380 nan 0.000 0.510 73 N N 0.543 119.227 118.700 -0.026 0.000 2.828 73 N HA -0.201 4.539 4.740 0.000 0.000 0.248 73 N C -0.578 174.926 175.510 -0.010 0.000 1.044 73 N CA 0.701 53.749 53.050 -0.002 0.000 0.851 73 N CB -1.183 37.344 38.487 0.068 0.000 1.136 73 N HN 0.452 nan 8.380 nan 0.000 0.572 74 Q N 0.285 120.060 119.800 -0.043 0.000 3.141 74 Q HA 0.219 4.559 4.340 0.000 0.000 0.304 74 Q C -0.440 175.534 176.000 -0.043 0.000 1.305 74 Q CA 0.512 56.298 55.803 -0.029 0.000 0.929 74 Q CB -0.104 28.616 28.738 -0.031 0.000 1.701 74 Q HN 0.434 nan 8.270 nan 0.000 0.483 75 L N 0.140 121.352 121.223 -0.018 0.000 2.401 75 L HA 0.517 4.857 4.340 0.000 0.000 0.266 75 L C -2.379 174.589 176.870 0.164 0.000 0.991 75 L CA -2.814 52.038 54.840 0.020 0.000 0.818 75 L CB 1.717 43.661 42.059 -0.191 0.000 1.321 75 L HN 0.026 nan 8.230 nan 0.000 0.413 76 P HA -0.089 nan 4.420 nan 0.000 0.263 76 P C -0.381 176.990 177.300 0.119 0.000 1.162 76 P CA 0.296 63.452 63.100 0.094 0.000 0.758 76 P CB 0.414 32.145 31.700 0.052 0.000 0.773 77 Q N 1.614 121.440 119.800 0.042 0.000 2.189 77 Q HA 0.013 4.353 4.340 0.000 0.000 0.223 77 Q C 0.707 176.670 176.000 -0.063 0.000 0.828 77 Q CA 0.406 56.208 55.803 -0.003 0.000 0.967 77 Q CB 0.238 28.987 28.738 0.018 0.000 1.139 77 Q HN 0.580 nan 8.270 nan 0.000 0.497 78 D N 0.730 121.090 120.400 -0.067 0.000 2.277 78 D HA -0.053 4.587 4.640 0.000 0.000 0.209 78 D C 0.990 177.194 176.300 -0.159 0.000 0.970 78 D CA 0.501 54.443 54.000 -0.096 0.000 0.874 78 D CB 0.283 41.039 40.800 -0.073 0.000 0.982 78 D HN 0.217 nan 8.370 nan 0.000 0.504 79 R N -0.513 119.889 120.500 -0.163 0.000 3.045 79 R HA 0.606 4.946 4.340 0.000 0.000 0.245 79 R C -0.767 175.408 176.300 -0.208 0.000 1.333 79 R CA -0.928 55.026 56.100 -0.243 0.000 1.036 79 R CB 1.030 31.191 30.300 -0.232 0.000 1.340 79 R HN -0.201 nan 8.270 nan 0.000 0.488 80 E N 0.357 120.410 120.200 -0.246 0.000 2.283 80 E HA 0.292 4.642 4.350 0.000 0.000 0.271 80 E C -0.889 175.760 176.600 0.081 0.000 1.031 80 E CA -0.741 55.601 56.400 -0.097 0.000 0.868 80 E CB 1.844 31.456 29.700 -0.146 0.000 1.094 80 E HN 0.362 nan 8.360 nan 0.000 0.401 81 S N 2.098 117.961 115.700 0.272 0.000 2.622 81 S HA 0.168 4.638 4.470 0.000 0.000 0.283 81 S C -0.591 174.221 174.600 0.354 0.000 1.197 81 S CA -0.631 57.752 58.200 0.306 0.000 1.146 81 S CB 0.186 63.603 63.200 0.363 0.000 1.007 81 S HN 0.349 nan 8.310 nan 0.000 0.478 82 L N 4.255 125.560 121.223 0.135 0.000 2.593 82 L HA 0.241 4.581 4.340 0.000 0.000 0.287 82 L C -0.981 175.804 176.870 -0.141 0.000 1.243 82 L CA 1.354 56.100 54.840 -0.158 0.000 0.890 82 L CB -0.249 41.440 42.059 -0.618 0.000 1.134 82 L HN 0.450 nan 8.230 nan 0.000 0.502 83 F N 3.155 122.906 119.950 -0.331 0.000 2.764 83 F HA 0.626 5.153 4.527 0.000 0.000 0.347 83 F C -1.048 174.455 175.800 -0.495 0.000 1.151 83 F CA -0.476 57.390 58.000 -0.224 0.000 1.021 83 F CB 1.345 40.371 39.000 0.044 0.000 1.438 83 F HN 0.367 nan 8.300 nan 0.000 0.516 84 W N 1.868 123.343 121.300 0.292 0.000 2.968 84 W HA 0.656 5.316 4.660 0.000 0.000 0.337 84 W C -1.180 175.409 176.519 0.116 0.000 1.060 84 W CA -0.425 57.011 57.345 0.153 0.000 1.240 84 W CB 1.645 31.155 29.460 0.083 0.000 1.370 84 W HN 0.017 nan 8.180 nan 0.000 0.459 85 M N 3.223 122.996 119.600 0.287 0.000 2.300 85 M HA 0.418 4.898 4.480 0.000 0.000 0.348 85 M C -0.811 175.471 176.300 -0.029 0.000 1.151 85 M CA -0.415 54.930 55.300 0.075 0.000 1.046 85 M CB 1.389 33.998 32.600 0.015 0.000 1.647 85 M HN 0.369 nan 8.290 nan 0.000 0.451 86 N N 1.541 120.070 118.700 -0.287 0.000 2.500 86 N HA 0.384 5.124 4.740 0.000 0.000 0.291 86 N C -1.565 173.562 175.510 -0.638 0.000 1.092 86 N CA -0.480 52.333 53.050 -0.396 0.000 0.890 86 N CB 2.194 40.459 38.487 -0.369 0.000 1.466 86 N HN 0.243 nan 8.380 nan 0.000 0.507 87 V N 2.035 121.716 119.914 -0.389 0.000 2.364 87 V HA 0.373 4.493 4.120 0.000 0.000 0.272 87 V C 0.063 175.977 176.094 -0.300 0.000 1.036 87 V CA -0.397 61.689 62.300 -0.356 0.000 0.880 87 V CB 0.889 32.590 31.823 -0.203 0.000 0.991 87 V HN 0.543 nan 8.190 nan 0.000 0.460 88 K N 4.240 124.454 120.400 -0.310 0.000 2.535 88 K HA 0.667 4.987 4.320 0.000 0.000 0.253 88 K C -0.288 176.281 176.600 -0.051 0.000 0.953 88 K CA -0.579 55.633 56.287 -0.125 0.000 0.863 88 K CB 1.478 33.990 32.500 0.019 0.000 1.111 88 K HN 0.727 nan 8.250 nan 0.000 0.431 89 A N 6.851 129.630 122.820 -0.068 0.000 3.015 89 A HA 0.277 4.597 4.320 0.000 0.000 0.293 89 A C 0.213 177.872 177.584 0.125 0.000 1.572 89 A CA -0.617 51.411 52.037 -0.015 0.000 1.274 89 A CB -0.722 18.182 19.000 -0.161 0.000 1.156 89 A HN 0.847 nan 8.150 nan 0.000 0.562 90 I N 3.758 124.403 120.570 0.125 0.000 3.076 90 I HA -0.025 4.145 4.170 0.000 0.000 0.287 90 I C -1.663 174.563 176.117 0.182 0.000 1.204 90 I CA -0.526 60.856 61.300 0.137 0.000 1.370 90 I CB 0.084 38.144 38.000 0.100 0.000 1.444 90 I HN 0.421 nan 8.210 nan 0.000 0.549 91 P HA 0.050 nan 4.420 nan 0.000 0.271 91 P C -0.453 176.860 177.300 0.023 0.000 1.226 91 P CA -0.165 63.033 63.100 0.163 0.000 0.765 91 P CB 0.807 32.644 31.700 0.228 0.000 0.835 92 S N 4.703 120.372 115.700 -0.051 0.000 2.510 92 S HA 0.134 4.604 4.470 0.000 0.000 0.279 92 S C 0.776 175.347 174.600 -0.049 0.000 1.284 92 S CA -0.462 57.715 58.200 -0.039 0.000 1.059 92 S CB -0.004 63.167 63.200 -0.048 0.000 0.901 92 S HN 0.551 nan 8.310 nan 0.000 0.491 93 M N 3.809 123.396 119.600 -0.022 0.000 2.286 93 M HA -0.076 4.404 4.480 0.000 0.000 0.365 93 M C -0.128 176.153 176.300 -0.031 0.000 1.443 93 M CA 0.190 55.478 55.300 -0.020 0.000 0.951 93 M CB 0.129 32.724 32.600 -0.009 0.000 1.961 93 M HN 0.595 nan 8.290 nan 0.000 0.468 94 D N 4.763 125.143 120.400 -0.033 0.000 2.058 94 D HA 0.111 4.751 4.640 0.000 0.000 0.258 94 D C -0.487 175.799 176.300 -0.023 0.000 1.192 94 D CA 0.681 54.660 54.000 -0.035 0.000 0.967 94 D CB 0.332 41.113 40.800 -0.031 0.000 1.217 94 D HN 0.456 nan 8.370 nan 0.000 0.515 95 K N -1.001 119.387 120.400 -0.019 0.000 2.950 95 K HA 0.507 4.827 4.320 0.000 0.000 0.199 95 K C -0.496 176.098 176.600 -0.010 0.000 1.144 95 K CA -0.332 55.947 56.287 -0.014 0.000 0.983 95 K CB 1.390 33.882 32.500 -0.014 0.000 1.187 95 K HN 0.230 nan 8.250 nan 0.000 0.595 96 S N 0.031 115.726 115.700 -0.008 0.000 2.455 96 S HA -0.046 4.424 4.470 0.000 0.000 0.110 96 S C 0.427 175.025 174.600 -0.004 0.000 0.603 96 S CA -0.176 58.021 58.200 -0.005 0.000 1.510 96 S CB -0.188 63.009 63.200 -0.005 0.000 0.940 96 S HN 0.228 nan 8.310 nan 0.000 0.267 97 K N 2.693 123.091 120.400 -0.004 0.000 2.365 97 K HA 0.176 4.496 4.320 0.000 0.000 0.199 97 K C 1.951 178.551 176.600 -0.002 0.000 1.045 97 K CA 0.548 56.834 56.287 -0.002 0.000 0.962 97 K CB -0.556 31.944 32.500 -0.001 0.000 0.759 97 K HN 0.510 nan 8.250 nan 0.000 0.469 98 L N 2.317 123.538 121.223 -0.003 0.000 2.137 98 L HA -0.161 4.179 4.340 0.000 0.000 0.213 98 L C 1.210 178.079 176.870 -0.002 0.000 1.085 98 L CA 2.287 57.125 54.840 -0.003 0.000 0.760 98 L CB -1.190 40.867 42.059 -0.004 0.000 0.893 98 L HN 0.211 nan 8.230 nan 0.000 0.434 99 T N -2.559 111.994 114.554 -0.001 0.000 3.332 99 T HA 0.332 4.682 4.350 0.000 0.000 0.246 99 T C 0.242 174.942 174.700 -0.000 0.000 0.943 99 T CA -0.452 61.647 62.100 -0.001 0.000 0.922 99 T CB 0.032 68.899 68.868 -0.001 0.000 1.086 99 T HN 0.516 nan 8.240 nan 0.000 0.590 100 E N 0.309 120.509 120.200 0.000 0.000 2.454 100 E HA 0.298 4.648 4.350 0.000 0.000 0.279 100 E C -1.304 175.296 176.600 0.001 0.000 1.029 100 E CA -1.210 55.191 56.400 0.001 0.000 0.831 100 E CB 0.828 30.529 29.700 0.001 0.000 1.405 100 E HN 0.066 nan 8.360 nan 0.000 0.463 101 N N 1.588 120.290 118.700 0.002 0.000 2.895 101 N HA 0.073 4.813 4.740 0.000 0.000 0.277 101 N C -0.521 174.991 175.510 0.004 0.000 1.185 101 N CA 0.068 53.119 53.050 0.002 0.000 1.106 101 N CB 0.116 38.605 38.487 0.002 0.000 1.422 101 N HN 0.388 nan 8.380 nan 0.000 0.521 102 T N -1.584 112.972 114.554 0.004 0.000 2.770 102 T HA 0.493 4.843 4.350 0.000 0.000 0.281 102 T C -0.016 174.689 174.700 0.008 0.000 0.981 102 T CA -0.713 61.390 62.100 0.006 0.000 0.955 102 T CB 0.914 69.785 68.868 0.005 0.000 1.060 102 T HN 0.169 nan 8.240 nan 0.000 0.531 103 L N 0.530 121.759 121.223 0.010 0.000 2.628 103 L HA 0.385 4.725 4.340 0.000 0.000 0.258 103 L C -0.829 176.052 176.870 0.019 0.000 1.027 103 L CA -0.214 54.634 54.840 0.013 0.000 0.910 103 L CB 1.525 43.591 42.059 0.012 0.000 1.157 103 L HN 0.867 nan 8.230 nan 0.000 0.452 104 Q N 3.521 123.334 119.800 0.022 0.000 2.290 104 Q HA 0.676 5.016 4.340 0.000 0.000 0.259 104 Q C -1.104 174.921 176.000 0.041 0.000 0.941 104 Q CA -0.559 55.264 55.803 0.033 0.000 0.912 104 Q CB 1.348 30.104 28.738 0.031 0.000 1.244 104 Q HN 0.705 nan 8.270 nan 0.000 0.441 105 L N 1.404 122.657 121.223 0.050 0.000 2.431 105 L HA 0.760 5.100 4.340 0.000 0.000 0.260 105 L C -0.125 176.786 176.870 0.068 0.000 1.098 105 L CA -0.889 53.980 54.840 0.048 0.000 0.800 105 L CB 1.281 43.361 42.059 0.035 0.000 1.210 105 L HN 0.683 nan 8.230 nan 0.000 0.465 106 A N 1.928 124.779 122.820 0.052 0.000 3.266 106 A HA 0.494 4.814 4.320 0.000 0.000 0.310 106 A C -0.640 176.953 177.584 0.014 0.000 1.066 106 A CA -0.494 51.575 52.037 0.053 0.000 0.839 106 A CB -0.173 18.870 19.000 0.072 0.000 1.192 106 A HN 0.433 nan 8.150 nan 0.000 0.496 107 I N 1.876 122.439 120.570 -0.012 0.000 2.828 107 I HA -0.035 4.135 4.170 0.000 0.000 0.292 107 I C 0.404 176.490 176.117 -0.052 0.000 1.206 107 I CA 1.177 62.458 61.300 -0.032 0.000 1.420 107 I CB -0.198 37.776 38.000 -0.044 0.000 1.368 107 I HN 0.444 nan 8.210 nan 0.000 0.556 108 I N 5.214 125.759 120.570 -0.043 0.000 2.822 108 I HA 0.537 4.707 4.170 0.000 0.000 0.312 108 I C 0.100 176.173 176.117 -0.074 0.000 1.011 108 I CA -0.605 60.656 61.300 -0.065 0.000 1.105 108 I CB 1.784 39.763 38.000 -0.036 0.000 1.291 108 I HN 0.621 nan 8.210 nan 0.000 0.474 109 S N 3.192 118.834 115.700 -0.098 0.000 2.542 109 S HA 0.658 5.128 4.470 0.000 0.000 0.293 109 S C -0.691 173.869 174.600 -0.066 0.000 1.089 109 S CA -0.962 57.193 58.200 -0.074 0.000 0.961 109 S CB 2.381 65.539 63.200 -0.070 0.000 1.062 109 S HN 0.659 nan 8.310 nan 0.000 0.483 110 R N 1.784 122.271 120.500 -0.022 0.000 2.435 110 R HA 0.581 4.921 4.340 0.000 0.000 0.308 110 R C -0.768 175.635 176.300 0.172 0.000 0.975 110 R CA -0.645 55.480 56.100 0.041 0.000 0.867 110 R CB 0.634 30.883 30.300 -0.085 0.000 1.171 110 R HN 0.916 nan 8.270 nan 0.000 0.470 111 I N -0.252 120.459 120.570 0.234 0.000 2.982 111 I HA 0.563 4.733 4.170 0.000 0.000 0.312 111 I C -0.599 175.649 176.117 0.217 0.000 1.041 111 I CA -1.275 60.142 61.300 0.195 0.000 1.053 111 I CB 1.864 39.900 38.000 0.060 0.000 1.248 111 I HN 0.190 nan 8.210 nan 0.000 0.471 112 K N 2.963 123.354 120.400 -0.014 0.000 2.227 112 K HA 0.430 4.750 4.320 0.000 0.000 0.280 112 K C -1.047 175.427 176.600 -0.209 0.000 1.041 112 K CA -0.503 55.616 56.287 -0.281 0.000 0.905 112 K CB 2.000 34.236 32.500 -0.441 0.000 1.068 112 K HN 0.534 nan 8.250 nan 0.000 0.470 113 L N 4.996 126.164 121.223 -0.092 0.000 2.445 113 L HA 0.253 4.593 4.340 0.000 0.000 0.252 113 L C -1.378 175.671 176.870 0.298 0.000 1.105 113 L CA -0.573 54.309 54.840 0.072 0.000 0.943 113 L CB 0.083 42.202 42.059 0.101 0.000 1.277 113 L HN 0.316 nan 8.230 nan 0.000 0.465 114 Y N 3.070 123.415 120.300 0.075 0.000 2.637 114 Y HA 0.065 4.615 4.550 0.000 0.000 0.350 114 Y C -0.065 175.979 175.900 0.240 0.000 1.069 114 Y CA -0.532 57.658 58.100 0.151 0.000 1.397 114 Y CB -0.253 38.290 38.460 0.138 0.000 1.163 114 Y HN 0.501 nan 8.280 nan 0.000 0.527 115 Y N 5.253 125.729 120.300 0.293 0.000 2.620 115 Y HA 0.239 4.789 4.550 0.000 0.000 0.352 115 Y C 0.337 176.355 175.900 0.196 0.000 1.140 115 Y CA -0.644 57.601 58.100 0.242 0.000 1.529 115 Y CB -0.044 38.444 38.460 0.047 0.000 1.321 115 Y HN 0.512 nan 8.280 nan 0.000 0.501 116 R N 7.767 128.204 120.500 -0.105 0.000 2.221 116 R HA 0.397 4.737 4.340 0.000 0.000 0.327 116 R C -2.763 173.310 176.300 -0.378 0.000 1.033 116 R CA -2.036 53.945 56.100 -0.199 0.000 0.887 116 R CB 0.703 31.011 30.300 0.014 0.000 1.057 116 R HN 0.412 nan 8.270 nan 0.000 0.455 117 P HA -0.006 nan 4.420 nan 0.000 0.268 117 P C -1.129 176.067 177.300 -0.173 0.000 1.204 117 P CA 0.156 63.067 63.100 -0.314 0.000 0.768 117 P CB 1.083 32.645 31.700 -0.230 0.000 0.842 118 A N 3.454 126.200 122.820 -0.122 0.000 3.078 118 A HA 0.376 4.696 4.320 0.000 0.000 0.279 118 A C 0.555 178.112 177.584 -0.045 0.000 1.594 118 A CA 0.282 52.280 52.037 -0.066 0.000 1.301 118 A CB -0.954 18.015 19.000 -0.051 0.000 1.162 118 A HN 0.420 nan 8.150 nan 0.000 0.585 119 K N 0.772 121.144 120.400 -0.047 0.000 3.460 119 K HA 0.191 4.511 4.320 0.000 0.000 0.151 119 K C -1.517 175.061 176.600 -0.038 0.000 1.214 119 K CA 0.140 56.407 56.287 -0.033 0.000 0.746 119 K CB -0.724 31.757 32.500 -0.031 0.000 0.933 119 K HN 0.462 nan 8.250 nan 0.000 0.424 120 L N 0.895 122.103 121.223 -0.026 0.000 2.307 120 L HA 0.673 5.013 4.340 0.000 0.000 0.284 120 L C 1.279 178.169 176.870 0.033 0.000 1.023 120 L CA -0.602 54.228 54.840 -0.017 0.000 0.810 120 L CB 1.723 43.759 42.059 -0.038 0.000 1.231 120 L HN 0.260 nan 8.230 nan 0.000 0.423 121 A N 3.640 126.477 122.820 0.030 0.000 1.824 121 A HA -0.033 4.287 4.320 0.000 0.000 0.215 121 A C 0.841 178.465 177.584 0.068 0.000 1.244 121 A CA 0.590 52.650 52.037 0.038 0.000 0.604 121 A CB -0.414 18.600 19.000 0.023 0.000 0.900 121 A HN 0.550 nan 8.150 nan 0.000 0.455 122 L N 3.176 124.453 121.223 0.091 0.000 2.678 122 L HA 0.171 4.511 4.340 0.000 0.000 0.276 122 L C -1.947 175.011 176.870 0.147 0.000 1.142 122 L CA -1.698 53.205 54.840 0.104 0.000 0.961 122 L CB -0.176 41.953 42.059 0.117 0.000 1.291 122 L HN 0.243 nan 8.230 nan 0.000 0.476 123 P HA 0.080 nan 4.420 nan 0.000 0.271 123 P C -2.275 174.883 177.300 -0.237 0.000 1.233 123 P CA -1.193 61.904 63.100 -0.005 0.000 0.789 123 P CB -0.080 31.611 31.700 -0.014 0.000 0.951 124 P HA -0.132 nan 4.420 nan 0.000 0.236 124 P C 0.274 177.371 177.300 -0.339 0.000 1.172 124 P CA 1.076 63.788 63.100 -0.646 0.000 0.759 124 P CB -0.021 31.407 31.700 -0.453 0.000 0.843 125 D N 0.018 120.296 120.400 -0.203 0.000 2.162 125 D HA -0.055 4.585 4.640 0.000 0.000 0.205 125 D C 1.380 177.628 176.300 -0.086 0.000 0.964 125 D CA 1.174 55.105 54.000 -0.115 0.000 0.847 125 D CB -0.289 40.473 40.800 -0.064 0.000 0.988 125 D HN 0.241 nan 8.370 nan 0.000 0.480 126 Q N -0.500 119.251 119.800 -0.083 0.000 2.186 126 Q HA 0.480 4.820 4.340 0.000 0.000 0.241 126 Q C 0.735 176.712 176.000 -0.039 0.000 0.849 126 Q CA -0.231 55.548 55.803 -0.039 0.000 1.053 126 Q CB 1.327 30.056 28.738 -0.014 0.000 1.146 126 Q HN 0.153 nan 8.270 nan 0.000 0.475 127 A N 0.433 123.191 122.820 -0.103 0.000 1.942 127 A HA 0.361 4.681 4.320 0.000 0.000 0.209 127 A C 1.516 179.084 177.584 -0.027 0.000 1.214 127 A CA 0.606 52.593 52.037 -0.083 0.000 0.686 127 A CB 0.113 18.936 19.000 -0.295 0.000 0.871 127 A HN 0.290 nan 8.150 nan 0.000 0.460 128 A N 0.886 123.686 122.820 -0.034 0.000 3.117 128 A HA 0.456 4.776 4.320 0.000 0.000 0.255 128 A C 0.448 178.110 177.584 0.131 0.000 1.583 128 A CA 0.465 52.527 52.037 0.042 0.000 1.234 128 A CB -0.954 18.067 19.000 0.036 0.000 1.076 128 A HN 0.634 nan 8.150 nan 0.000 0.653 129 E N -1.369 118.909 120.200 0.130 0.000 2.662 129 E HA 0.087 4.437 4.350 0.000 0.000 0.187 129 E C 0.112 176.818 176.600 0.177 0.000 0.924 129 E CA -0.183 56.333 56.400 0.194 0.000 1.330 129 E CB -0.216 29.546 29.700 0.104 0.000 1.136 129 E HN 0.437 nan 8.360 nan 0.000 0.569 130 K N 0.860 121.331 120.400 0.119 0.000 2.374 130 K HA 0.234 4.554 4.320 0.000 0.000 0.202 130 K C 0.309 176.950 176.600 0.068 0.000 1.040 130 K CA -0.498 55.842 56.287 0.089 0.000 1.085 130 K CB 0.735 33.264 32.500 0.048 0.000 0.873 130 K HN -0.035 nan 8.250 nan 0.000 0.539 131 L N 3.407 124.643 121.223 0.021 0.000 2.810 131 L HA -0.122 4.218 4.340 0.000 0.000 0.279 131 L C -0.244 176.633 176.870 0.013 0.000 1.144 131 L CA 0.978 55.731 54.840 -0.144 0.000 0.998 131 L CB -0.209 41.539 42.059 -0.518 0.000 1.342 131 L HN 0.055 nan 8.230 nan 0.000 0.473 132 R N 4.651 125.113 120.500 -0.063 0.000 2.457 132 R HA 0.473 4.813 4.340 0.000 0.000 0.284 132 R C -1.027 175.232 176.300 -0.069 0.000 1.024 132 R CA -0.632 55.515 56.100 0.078 0.000 1.025 132 R CB 0.939 31.262 30.300 0.038 0.000 1.063 132 R HN 0.357 nan 8.270 nan 0.000 0.493 133 F N 0.886 120.837 119.950 0.001 0.000 2.458 133 F HA 0.398 4.925 4.527 0.000 0.000 0.336 133 F C 1.051 176.854 175.800 0.005 0.000 1.114 133 F CA -0.803 57.198 58.000 0.003 0.000 0.987 133 F CB 1.498 40.510 39.000 0.021 0.000 1.130 133 F HN 0.295 nan 8.300 nan 0.000 0.458 134 R N 2.657 123.230 120.500 0.121 0.000 2.776 134 R HA 0.198 4.538 4.340 0.000 0.000 0.391 134 R C -0.286 176.059 176.300 0.076 0.000 1.116 134 R CA -0.745 55.402 56.100 0.078 0.000 1.056 134 R CB 0.130 30.445 30.300 0.026 0.000 1.369 134 R HN 0.805 nan 8.270 nan 0.000 0.590 135 R N 0.192 120.767 120.500 0.126 0.000 2.538 135 R HA 0.017 4.357 4.340 0.000 0.000 0.273 135 R C -0.753 175.585 176.300 0.063 0.000 0.967 135 R CA 0.589 56.751 56.100 0.104 0.000 1.101 135 R CB 0.326 30.703 30.300 0.128 0.000 0.908 135 R HN -0.042 nan 8.270 nan 0.000 0.411 136 S N 2.132 117.861 115.700 0.047 0.000 2.618 136 S HA 0.618 5.088 4.470 0.000 0.000 0.284 136 S C 1.289 175.908 174.600 0.031 0.000 1.102 136 S CA -0.477 57.743 58.200 0.033 0.000 0.984 136 S CB 0.758 63.972 63.200 0.024 0.000 1.280 136 S HN 0.781 nan 8.310 nan 0.000 0.525 137 A N 2.165 125.000 122.820 0.024 0.000 1.844 137 A HA -0.153 4.167 4.320 0.000 0.000 0.214 137 A C 1.060 178.658 177.584 0.024 0.000 1.217 137 A CA 2.303 54.352 52.037 0.021 0.000 0.644 137 A CB -1.361 17.649 19.000 0.017 0.000 0.850 137 A HN 0.874 nan 8.150 nan 0.000 0.456 138 N N -1.168 117.546 118.700 0.022 0.000 2.453 138 N HA 0.354 5.094 4.740 0.000 0.000 0.270 138 N C -0.653 174.873 175.510 0.027 0.000 1.195 138 N CA 0.264 53.328 53.050 0.024 0.000 0.902 138 N CB 0.735 39.233 38.487 0.019 0.000 1.186 138 N HN 0.176 nan 8.380 nan 0.000 0.510 139 S N -0.430 115.289 115.700 0.031 0.000 2.627 139 S HA 0.512 4.982 4.470 0.000 0.000 0.283 139 S C -0.949 173.679 174.600 0.046 0.000 1.127 139 S CA -0.847 57.373 58.200 0.032 0.000 0.863 139 S CB 1.635 64.848 63.200 0.022 0.000 1.121 139 S HN 0.227 nan 8.310 nan 0.000 0.479 140 L N 2.214 123.464 121.223 0.045 0.000 2.529 140 L HA 0.295 4.635 4.340 0.000 0.000 0.246 140 L C -0.515 176.361 176.870 0.010 0.000 1.394 140 L CA -0.202 54.677 54.840 0.065 0.000 0.906 140 L CB 0.867 42.986 42.059 0.100 0.000 1.170 140 L HN 0.669 nan 8.230 nan 0.000 0.501 141 T N 3.254 117.808 114.554 0.001 0.000 2.891 141 T HA 0.182 4.532 4.350 0.000 0.000 0.258 141 T C 0.413 175.046 174.700 -0.112 0.000 0.942 141 T CA 0.176 62.252 62.100 -0.040 0.000 1.200 141 T CB -0.656 68.201 68.868 -0.019 0.000 0.922 141 T HN 0.246 nan 8.240 nan 0.000 0.585 142 L N 3.986 125.092 121.223 -0.194 0.000 2.326 142 L HA 0.611 4.951 4.340 0.000 0.000 0.278 142 L C 0.236 176.946 176.870 -0.267 0.000 1.092 142 L CA -0.659 53.950 54.840 -0.386 0.000 0.810 142 L CB 0.846 42.633 42.059 -0.453 0.000 1.153 142 L HN 0.508 nan 8.230 nan 0.000 0.439 143 I N 2.835 123.235 120.570 -0.283 0.000 2.582 143 I HA 0.396 4.566 4.170 0.000 0.000 0.292 143 I C -1.185 174.830 176.117 -0.170 0.000 1.066 143 I CA -0.409 60.784 61.300 -0.177 0.000 1.053 143 I CB 2.129 40.061 38.000 -0.114 0.000 1.241 143 I HN 0.682 nan 8.210 nan 0.000 0.421 144 N N 8.583 127.201 118.700 -0.136 0.000 2.399 144 N HA 0.545 5.285 4.740 0.000 0.000 0.280 144 N C -2.481 172.975 175.510 -0.091 0.000 1.008 144 N CA -2.022 50.960 53.050 -0.113 0.000 0.894 144 N CB 2.569 40.987 38.487 -0.115 0.000 1.273 144 N HN 0.247 nan 8.380 nan 0.000 0.486 145 P HA 0.020 nan 4.420 nan 0.000 0.218 145 P C 0.114 177.386 177.300 -0.047 0.000 1.151 145 P CA 0.591 63.660 63.100 -0.052 0.000 0.850 145 P CB -0.369 31.315 31.700 -0.028 0.000 0.801 146 T N -0.225 114.329 114.554 -0.000 0.000 2.906 146 T HA 0.016 4.366 4.350 0.000 0.000 0.329 146 T C -1.509 173.175 174.700 -0.027 0.000 1.091 146 T CA -0.648 61.495 62.100 0.071 0.000 1.127 146 T CB -0.381 68.614 68.868 0.211 0.000 1.035 146 T HN 0.098 nan 8.240 nan 0.000 0.547 147 P HA 0.147 nan 4.420 nan 0.000 0.258 147 P C -0.919 176.010 177.300 -0.618 0.000 1.403 147 P CA 0.036 62.883 63.100 -0.421 0.000 0.826 147 P CB -0.424 30.988 31.700 -0.479 0.000 1.414 148 Y N -1.455 118.741 120.300 -0.172 0.000 2.562 148 Y HA 0.404 4.954 4.550 0.000 0.000 0.343 148 Y C 0.376 176.165 175.900 -0.186 0.000 1.025 148 Y CA -1.528 56.495 58.100 -0.129 0.000 1.082 148 Y CB 0.591 39.060 38.460 0.015 0.000 1.264 148 Y HN -0.230 nan 8.280 nan 0.000 0.478 149 Y N 2.408 122.700 120.300 -0.013 0.000 2.627 149 Y HA 0.257 4.807 4.550 0.000 0.000 0.347 149 Y C -0.016 175.973 175.900 0.148 0.000 1.099 149 Y CA -0.363 57.730 58.100 -0.013 0.000 1.408 149 Y CB -0.049 38.312 38.460 -0.165 0.000 1.247 149 Y HN 0.354 nan 8.280 nan 0.000 0.506 150 L N 4.141 125.475 121.223 0.185 0.000 2.574 150 L HA 0.029 4.369 4.340 0.000 0.000 0.281 150 L C 0.504 177.449 176.870 0.126 0.000 1.212 150 L CA 0.003 54.919 54.840 0.126 0.000 1.082 150 L CB -0.893 41.181 42.059 0.026 0.000 1.362 150 L HN 0.546 nan 8.230 nan 0.000 0.451 151 T N 2.078 116.735 114.554 0.173 0.000 2.734 151 T HA 0.040 4.390 4.350 0.000 0.000 0.269 151 T C 0.596 175.356 174.700 0.099 0.000 0.964 151 T CA -0.247 61.940 62.100 0.144 0.000 1.226 151 T CB 0.002 68.951 68.868 0.136 0.000 0.910 151 T HN 0.194 nan 8.240 nan 0.000 0.534 152 V N 5.171 125.128 119.914 0.071 0.000 2.397 152 V HA 0.170 4.290 4.120 0.000 0.000 0.262 152 V C 0.989 177.137 176.094 0.091 0.000 1.047 152 V CA -0.171 62.164 62.300 0.059 0.000 1.003 152 V CB 0.438 32.258 31.823 -0.004 0.000 1.037 152 V HN 0.871 nan 8.190 nan 0.000 0.480 153 T N 3.940 118.564 114.554 0.117 0.000 2.867 153 T HA 0.384 4.734 4.350 0.000 0.000 0.282 153 T C 0.268 175.038 174.700 0.116 0.000 1.000 153 T CA -0.293 61.869 62.100 0.104 0.000 1.042 153 T CB 0.491 69.412 68.868 0.090 0.000 0.973 153 T HN 0.932 nan 8.240 nan 0.000 0.465 154 E N 1.208 121.463 120.200 0.092 0.000 2.271 154 E HA -0.181 4.169 4.350 0.000 0.000 0.223 154 E C -0.448 176.221 176.600 0.114 0.000 1.223 154 E CA -0.093 56.359 56.400 0.087 0.000 0.704 154 E CB -1.425 28.321 29.700 0.076 0.000 1.194 154 E HN 0.415 nan 8.360 nan 0.000 0.375 155 L N 1.821 123.116 121.223 0.120 0.000 2.583 155 L HA 0.032 4.372 4.340 0.000 0.000 0.280 155 L C 0.097 177.046 176.870 0.131 0.000 1.261 155 L CA 0.598 55.528 54.840 0.150 0.000 1.164 155 L CB -0.343 41.789 42.059 0.122 0.000 1.402 155 L HN 0.145 nan 8.230 nan 0.000 0.443 156 N N 3.096 121.874 118.700 0.130 0.000 2.530 156 N HA 0.648 5.388 4.740 0.000 0.000 0.283 156 N C -0.126 175.437 175.510 0.089 0.000 1.238 156 N CA 0.082 53.186 53.050 0.090 0.000 0.971 156 N CB 1.680 40.204 38.487 0.062 0.000 1.195 156 N HN 0.401 nan 8.380 nan 0.000 0.583 157 A N -1.010 121.841 122.820 0.052 0.000 2.585 157 A HA 0.506 4.826 4.320 0.000 0.000 0.281 157 A C 0.886 178.474 177.584 0.006 0.000 0.945 157 A CA 0.268 52.321 52.037 0.026 0.000 1.031 157 A CB -0.574 18.445 19.000 0.032 0.000 1.221 157 A HN 0.811 nan 8.150 nan 0.000 0.496 158 G N -0.343 108.462 108.800 0.008 0.000 2.189 158 G HA2 -0.318 3.642 3.960 0.000 0.000 0.267 158 G HA3 -0.318 3.642 3.960 0.000 0.000 0.267 158 G C 0.883 175.786 174.900 0.005 0.000 0.975 158 G CA 1.956 47.055 45.100 -0.001 0.000 0.644 158 G HN 1.774 nan 8.290 nan 0.000 0.537 159 T N -3.617 110.944 114.554 0.012 0.000 3.498 159 T HA 0.407 4.757 4.350 0.000 0.000 0.159 159 T C 0.508 175.220 174.700 0.020 0.000 0.832 159 T CA 0.528 62.636 62.100 0.013 0.000 0.896 159 T CB 0.666 69.540 68.868 0.010 0.000 1.098 159 T HN 0.425 nan 8.240 nan 0.000 0.281 160 R N 2.130 122.645 120.500 0.025 0.000 2.242 160 R HA 0.625 4.965 4.340 0.000 0.000 0.334 160 R C -0.550 175.774 176.300 0.040 0.000 1.071 160 R CA -0.361 55.757 56.100 0.030 0.000 0.922 160 R CB 0.465 30.784 30.300 0.030 0.000 1.023 160 R HN 0.445 nan 8.270 nan 0.000 0.458 161 V N 6.768 126.705 119.914 0.038 0.000 2.583 161 V HA 0.337 4.457 4.120 0.000 0.000 0.287 161 V C -0.098 176.025 176.094 0.047 0.000 1.051 161 V CA -0.063 62.265 62.300 0.046 0.000 1.010 161 V CB 0.520 32.367 31.823 0.040 0.000 0.988 161 V HN 0.727 nan 8.190 nan 0.000 0.478 162 L N 3.337 124.594 121.223 0.058 0.000 2.422 162 L HA 0.680 5.020 4.340 0.000 0.000 0.263 162 L C -0.421 176.479 176.870 0.051 0.000 1.110 162 L CA -1.054 53.819 54.840 0.054 0.000 1.065 162 L CB 0.917 43.014 42.059 0.063 0.000 1.701 162 L HN 0.562 nan 8.230 nan 0.000 0.548 163 E N 0.779 121.007 120.200 0.046 0.000 2.301 163 E HA 0.155 4.505 4.350 0.000 0.000 0.275 163 E C -1.024 175.605 176.600 0.049 0.000 1.030 163 E CA -0.370 56.056 56.400 0.043 0.000 0.852 163 E CB 0.633 30.354 29.700 0.034 0.000 1.060 163 E HN 0.279 nan 8.360 nan 0.000 0.401 164 N N 2.954 121.685 118.700 0.052 0.000 2.401 164 N HA 0.313 5.053 4.740 0.000 0.000 0.255 164 N C -0.874 174.670 175.510 0.057 0.000 1.110 164 N CA -0.091 52.995 53.050 0.059 0.000 0.949 164 N CB 1.315 39.841 38.487 0.065 0.000 1.110 164 N HN 0.496 nan 8.380 nan 0.000 0.490 165 A N 1.713 124.562 122.820 0.049 0.000 2.281 165 A HA 0.523 4.843 4.320 0.000 0.000 0.329 165 A C -0.095 177.533 177.584 0.073 0.000 1.122 165 A CA -0.661 51.407 52.037 0.052 0.000 0.850 165 A CB 0.743 19.759 19.000 0.027 0.000 1.207 165 A HN 0.549 nan 8.150 nan 0.000 0.495 166 L N 2.247 123.532 121.223 0.104 0.000 2.475 166 L HA 0.359 4.699 4.340 0.000 0.000 0.253 166 L C -0.478 176.500 176.870 0.180 0.000 1.137 166 L CA -0.123 54.815 54.840 0.163 0.000 1.058 166 L CB -0.038 42.127 42.059 0.177 0.000 1.382 166 L HN 0.344 nan 8.230 nan 0.000 0.416 167 V N 6.304 126.272 119.914 0.090 0.000 2.441 167 V HA 0.074 4.194 4.120 0.000 0.000 0.279 167 V C -1.548 174.557 176.094 0.018 0.000 0.990 167 V CA -0.878 61.431 62.300 0.015 0.000 1.116 167 V CB -0.804 30.973 31.823 -0.077 0.000 0.977 167 V HN 0.603 nan 8.190 nan 0.000 0.470 168 P HA 0.196 nan 4.420 nan 0.000 0.272 168 P C -2.732 174.299 177.300 -0.449 0.000 1.240 168 P CA -1.915 60.983 63.100 -0.336 0.000 0.791 168 P CB -0.012 31.618 31.700 -0.116 0.000 0.978 169 P HA 0.040 nan 4.420 nan 0.000 0.262 169 P C 0.861 178.002 177.300 -0.266 0.000 1.199 169 P CA 0.901 63.728 63.100 -0.454 0.000 0.763 169 P CB -0.232 31.146 31.700 -0.535 0.000 0.790 170 M N 0.265 119.756 119.600 -0.181 0.000 2.820 170 M HA -0.282 4.198 4.480 0.000 0.000 0.153 170 M C 1.229 177.462 176.300 -0.112 0.000 0.690 170 M CA 2.041 57.267 55.300 -0.124 0.000 0.582 170 M CB -1.989 30.543 32.600 -0.113 0.000 2.135 170 M HN 0.571 nan 8.290 nan 0.000 0.263 171 G N 0.119 108.839 108.800 -0.133 0.000 2.608 171 G HA2 0.415 4.375 3.960 0.000 0.000 0.212 171 G HA3 0.415 4.375 3.960 0.000 0.000 0.212 171 G C -0.070 174.772 174.900 -0.096 0.000 1.572 171 G CA 0.675 45.714 45.100 -0.101 0.000 1.064 171 G HN 0.672 nan 8.290 nan 0.000 0.556 172 E N -4.040 116.113 120.200 -0.079 0.000 2.429 172 E HA 0.583 4.933 4.350 0.000 0.000 0.277 172 E C -1.617 174.949 176.600 -0.056 0.000 1.130 172 E CA -0.916 55.434 56.400 -0.083 0.000 0.875 172 E CB 0.849 30.496 29.700 -0.088 0.000 1.443 172 E HN 0.447 nan 8.360 nan 0.000 0.444 173 S N -0.888 114.771 115.700 -0.067 0.000 2.611 173 S HA 0.770 5.240 4.470 0.000 0.000 0.268 173 S C -1.325 173.240 174.600 -0.058 0.000 1.156 173 S CA -0.209 57.967 58.200 -0.040 0.000 0.817 173 S CB 1.695 64.889 63.200 -0.009 0.000 1.122 173 S HN 0.939 nan 8.310 nan 0.000 0.466 174 T N -1.989 112.546 114.554 -0.032 0.000 2.787 174 T HA 0.854 5.204 4.350 0.000 0.000 0.297 174 T C -1.526 173.172 174.700 -0.004 0.000 1.221 174 T CA -0.712 61.371 62.100 -0.029 0.000 1.006 174 T CB 1.129 69.985 68.868 -0.020 0.000 1.328 174 T HN 0.522 nan 8.240 nan 0.000 0.509 175 V N 0.913 120.832 119.914 0.009 0.000 2.841 175 V HA 0.620 4.740 4.120 0.000 0.000 0.310 175 V C -0.445 175.666 176.094 0.028 0.000 1.090 175 V CA -1.233 61.081 62.300 0.022 0.000 0.930 175 V CB 2.057 33.900 31.823 0.033 0.000 1.014 175 V HN 1.083 nan 8.190 nan 0.000 0.425 176 K N 3.427 123.842 120.400 0.026 0.000 2.319 176 K HA 0.063 4.383 4.320 0.000 0.000 0.277 176 K C -0.642 175.977 176.600 0.032 0.000 1.111 176 K CA 0.120 56.422 56.287 0.026 0.000 1.093 176 K CB -0.347 32.166 32.500 0.021 0.000 0.910 176 K HN 0.526 nan 8.250 nan 0.000 0.452 177 L N 8.315 129.560 121.223 0.036 0.000 2.363 177 L HA 0.342 4.682 4.340 0.000 0.000 0.286 177 L C -1.977 174.914 176.870 0.034 0.000 1.106 177 L CA -2.053 52.813 54.840 0.043 0.000 0.859 177 L CB 0.880 42.971 42.059 0.053 0.000 1.223 177 L HN 0.582 nan 8.230 nan 0.000 0.446 178 P HA -0.110 nan 4.420 nan 0.000 0.229 178 P C 0.599 177.913 177.300 0.023 0.000 1.147 178 P CA 1.027 64.142 63.100 0.025 0.000 0.766 178 P CB 0.090 31.805 31.700 0.024 0.000 0.775 179 S N -2.558 113.157 115.700 0.026 0.000 3.380 179 S HA -0.182 4.288 4.470 0.000 0.000 0.300 179 S C 0.545 175.157 174.600 0.020 0.000 1.255 179 S CA 1.333 59.547 58.200 0.023 0.000 0.963 179 S CB -1.792 61.420 63.200 0.020 0.000 1.106 179 S HN 0.390 nan 8.310 nan 0.000 0.629 180 D N -0.205 120.208 120.400 0.021 0.000 2.469 180 D HA 0.483 5.123 4.640 0.000 0.000 0.213 180 D C 1.311 177.622 176.300 0.019 0.000 1.135 180 D CA 0.567 54.578 54.000 0.018 0.000 0.834 180 D CB 0.011 40.821 40.800 0.017 0.000 1.009 180 D HN 0.511 nan 8.370 nan 0.000 0.507 181 A N 0.271 123.105 122.820 0.024 0.000 2.251 181 A HA 0.516 4.836 4.320 0.000 0.000 0.209 181 A C 1.769 179.362 177.584 0.016 0.000 1.187 181 A CA 0.918 52.970 52.037 0.025 0.000 0.823 181 A CB -0.290 18.734 19.000 0.039 0.000 0.846 181 A HN 0.229 nan 8.150 nan 0.000 0.486 182 G N -0.516 108.292 108.800 0.013 0.000 2.846 182 G HA2 -0.346 3.614 3.960 0.000 0.000 0.317 182 G HA3 -0.346 3.614 3.960 0.000 0.000 0.317 182 G C 0.789 175.690 174.900 0.002 0.000 1.210 182 G CA 0.975 46.078 45.100 0.005 0.000 0.972 182 G HN 1.170 nan 8.290 nan 0.000 0.567 183 S N -0.453 115.241 115.700 -0.010 0.000 2.423 183 S HA 0.099 4.569 4.470 0.000 0.000 0.243 183 S C 0.043 174.609 174.600 -0.057 0.000 0.939 183 S CA 0.454 58.639 58.200 -0.025 0.000 1.552 183 S CB 0.185 63.373 63.200 -0.021 0.000 1.245 183 S HN 0.982 nan 8.310 nan 0.000 0.635 184 N N 3.982 122.653 118.700 -0.047 0.000 2.394 184 N HA 0.012 4.752 4.740 0.000 0.000 0.288 184 N C -0.195 175.254 175.510 -0.100 0.000 1.272 184 N CA 0.196 53.207 53.050 -0.065 0.000 1.004 184 N CB -0.236 38.227 38.487 -0.040 0.000 1.393 184 N HN 0.191 nan 8.380 nan 0.000 0.488 185 I N 3.076 123.537 120.570 -0.182 0.000 2.576 185 I HA 0.038 4.208 4.170 0.000 0.000 0.288 185 I C 0.138 176.144 176.117 -0.184 0.000 1.126 185 I CA 0.501 61.606 61.300 -0.325 0.000 1.362 185 I CB -1.162 36.502 38.000 -0.560 0.000 1.419 185 I HN 0.405 nan 8.210 nan 0.000 0.533 186 T N 7.478 121.993 114.554 -0.065 0.000 2.971 186 T HA 0.650 5.000 4.350 0.000 0.000 0.304 186 T C -0.726 174.050 174.700 0.126 0.000 1.038 186 T CA -0.514 61.562 62.100 -0.040 0.000 1.007 186 T CB 1.978 70.822 68.868 -0.041 0.000 1.055 186 T HN 0.497 nan 8.240 nan 0.000 0.451 187 Y N 0.283 120.624 120.300 0.068 0.000 2.744 187 Y HA 0.862 5.412 4.550 0.000 0.000 0.330 187 Y C -1.324 174.622 175.900 0.076 0.000 1.263 187 Y CA -1.619 56.544 58.100 0.106 0.000 1.065 187 Y CB 1.374 39.953 38.460 0.199 0.000 1.306 187 Y HN 0.560 nan 8.280 nan 0.000 0.459 188 R N 0.186 120.916 120.500 0.384 0.000 2.680 188 R HA 0.676 5.016 4.340 0.000 0.000 0.269 188 R C -1.584 174.879 176.300 0.273 0.000 1.026 188 R CA -0.633 55.610 56.100 0.238 0.000 0.889 188 R CB 2.379 32.745 30.300 0.110 0.000 1.241 188 R HN 1.017 nan 8.270 nan 0.000 0.463 189 T N -0.821 113.854 114.554 0.203 0.000 2.903 189 T HA 0.644 4.994 4.350 0.000 0.000 0.299 189 T C -0.227 174.526 174.700 0.088 0.000 1.093 189 T CA -0.769 61.419 62.100 0.146 0.000 1.002 189 T CB 1.168 70.124 68.868 0.146 0.000 1.127 189 T HN 0.373 nan 8.240 nan 0.000 0.488 190 I N 3.015 123.629 120.570 0.072 0.000 2.566 190 I HA 0.443 4.613 4.170 0.000 0.000 0.303 190 I C 0.321 176.445 176.117 0.011 0.000 0.983 190 I CA -0.973 60.352 61.300 0.041 0.000 1.235 190 I CB 1.448 39.473 38.000 0.042 0.000 1.386 190 I HN 0.892 nan 8.210 nan 0.000 0.494 191 N N 1.689 120.367 118.700 -0.037 0.000 2.989 191 N HA 0.295 5.035 4.740 0.000 0.000 0.338 191 N C 0.054 175.465 175.510 -0.165 0.000 1.369 191 N CA -0.692 52.288 53.050 -0.117 0.000 0.794 191 N CB 0.269 38.633 38.487 -0.205 0.000 1.359 191 N HN 0.353 nan 8.380 nan 0.000 0.609 192 D N -0.858 119.372 120.400 -0.284 0.000 2.116 192 D HA -0.171 4.469 4.640 0.000 0.000 0.193 192 D C 1.528 177.789 176.300 -0.065 0.000 0.998 192 D CA 1.857 55.715 54.000 -0.237 0.000 0.836 192 D CB -0.512 40.097 40.800 -0.319 0.000 0.951 192 D HN 0.461 nan 8.370 nan 0.000 0.449 193 Y N -0.164 120.117 120.300 -0.031 0.000 2.133 193 Y HA 0.211 4.761 4.550 0.000 0.000 0.287 193 Y C 2.062 177.947 175.900 -0.026 0.000 1.134 193 Y CA 0.890 58.974 58.100 -0.026 0.000 1.133 193 Y CB -0.602 37.847 38.460 -0.018 0.000 0.987 193 Y HN 0.140 nan 8.280 nan 0.000 0.502 194 G N -1.030 107.840 108.800 0.117 0.000 2.321 194 G HA2 0.264 4.224 3.960 0.000 0.000 0.177 194 G HA3 0.264 4.224 3.960 0.000 0.000 0.177 194 G C -0.584 174.354 174.900 0.064 0.000 1.072 194 G CA -0.416 44.720 45.100 0.060 0.000 0.768 194 G HN 0.548 nan 8.290 nan 0.000 0.481 195 A N 0.528 123.386 122.820 0.063 0.000 2.342 195 A HA 0.860 5.180 4.320 0.000 0.000 0.323 195 A C 0.351 177.958 177.584 0.039 0.000 1.125 195 A CA -0.653 51.420 52.037 0.059 0.000 0.785 195 A CB 0.981 20.035 19.000 0.089 0.000 1.221 195 A HN 0.737 nan 8.150 nan 0.000 0.463 196 L N 2.249 123.496 121.223 0.041 0.000 2.453 196 L HA 0.262 4.602 4.340 0.000 0.000 0.272 196 L C 1.216 178.109 176.870 0.039 0.000 1.182 196 L CA -0.233 54.633 54.840 0.044 0.000 0.858 196 L CB 0.656 42.741 42.059 0.042 0.000 1.120 196 L HN 0.885 nan 8.230 nan 0.000 0.474 197 T N 0.799 115.383 114.554 0.049 0.000 2.904 197 T HA 0.394 4.744 4.350 0.000 0.000 0.290 197 T C -2.197 172.513 174.700 0.017 0.000 1.018 197 T CA -1.755 60.368 62.100 0.038 0.000 1.075 197 T CB 1.121 70.029 68.868 0.067 0.000 0.986 197 T HN 0.393 nan 8.240 nan 0.000 0.523 198 P HA 0.093 nan 4.420 nan 0.000 0.270 198 P C -0.422 176.823 177.300 -0.092 0.000 1.227 198 P CA -0.399 62.679 63.100 -0.036 0.000 0.788 198 P CB 0.530 32.210 31.700 -0.034 0.000 0.926 199 K N 1.979 122.315 120.400 -0.106 0.000 2.360 199 K HA 0.084 4.404 4.320 0.000 0.000 0.225 199 K C 1.035 177.484 176.600 -0.252 0.000 1.246 199 K CA 0.139 56.318 56.287 -0.180 0.000 1.198 199 K CB -0.753 31.677 32.500 -0.116 0.000 1.348 199 K HN 0.436 nan 8.250 nan 0.000 0.232 200 M N -0.060 119.324 119.600 -0.360 0.000 1.675 200 M HA 0.044 4.524 4.480 0.000 0.000 0.143 200 M C 0.754 176.816 176.300 -0.397 0.000 1.189 200 M CA 0.465 55.579 55.300 -0.311 0.000 0.675 200 M CB 0.054 32.515 32.600 -0.231 0.000 0.986 200 M HN 0.144 nan 8.290 nan 0.000 0.353 201 T N -0.617 113.806 114.554 -0.217 0.000 2.932 201 T HA 0.515 4.865 4.350 0.000 0.000 0.289 201 T C -0.082 174.712 174.700 0.157 0.000 1.039 201 T CA -0.800 61.234 62.100 -0.110 0.000 1.024 201 T CB 1.576 70.412 68.868 -0.053 0.000 1.090 201 T HN 0.742 nan 8.240 nan 0.000 0.496 202 G N 0.770 109.669 108.800 0.166 0.000 2.394 202 G HA2 0.411 4.371 3.960 0.000 0.000 0.298 202 G HA3 0.411 4.371 3.960 0.000 0.000 0.298 202 G C 0.224 175.293 174.900 0.282 0.000 1.087 202 G CA -0.467 44.871 45.100 0.397 0.000 1.035 202 G HN 0.685 nan 8.290 nan 0.000 0.420 203 V N 5.137 125.249 119.914 0.331 0.000 2.165 203 V HA -0.058 4.062 4.120 0.000 0.000 0.233 203 V C 1.210 177.424 176.094 0.200 0.000 1.424 203 V CA -0.259 62.161 62.300 0.199 0.000 1.454 203 V CB -1.316 30.599 31.823 0.153 0.000 1.497 203 V HN 0.785 nan 8.190 nan 0.000 0.494 204 M N 3.002 122.715 119.600 0.188 0.000 2.185 204 M HA -0.028 4.452 4.480 0.000 0.000 0.308 204 M C 1.069 177.437 176.300 0.113 0.000 0.967 204 M CA 0.727 56.129 55.300 0.171 0.000 1.027 204 M CB 0.192 32.851 32.600 0.098 0.000 1.463 204 M HN 0.799 nan 8.290 nan 0.000 0.431 205 E N 0.000 120.258 120.200 0.096 0.000 2.725 205 E HA 0.000 4.350 4.350 0.000 0.000 0.291 205 E CA 0.000 56.434 56.400 0.057 0.000 0.976 205 E CB 0.000 29.726 29.700 0.044 0.000 0.812 205 E HN 0.000 nan 8.360 nan 0.000 0.440