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 1g0u_1_Y DATA FIRST_RESID 1 DATA SEQUENCE TTTLAFRFQG GIIVAVDSRA TAGNWVASQT VKKVIEINPF LLGTMAGGAA DATA SEQUENCE DCQFWETWLG SQCRLHELRE KERISVAAAS KILSNLVYQY KGAGLSMGTM DATA SEQUENCE ICGYKEGPTI YYVDSDGTRL KGDIFCVGSG QTFAYGVLDS NYKWDLSVED DATA SEQUENCE ALYLGKRSIL AAAHRDAYSG GSVNLYHVTE DXGWIYHGNH DVGELFWKVK DATA SEQUENCE EEEGSFNNVI G 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.753 174.700 0.088 0.000 1.109 1 T CA 0.000 62.151 62.100 0.085 0.000 1.349 1 T CB 0.000 68.903 68.868 0.058 0.000 0.612 2 T N 2.488 117.088 114.554 0.076 0.000 2.928 2 T HA 0.787 5.137 4.350 0.000 0.000 0.296 2 T C -0.653 174.083 174.700 0.059 0.000 1.000 2 T CA -0.883 61.258 62.100 0.068 0.000 0.989 2 T CB 1.690 70.608 68.868 0.083 0.000 1.005 2 T HN 0.909 nan 8.240 nan 0.000 0.442 3 T N 1.898 116.481 114.554 0.048 0.000 2.952 3 T HA 0.779 5.129 4.350 0.000 0.000 0.305 3 T C -0.877 173.856 174.700 0.054 0.000 1.064 3 T CA -1.023 61.113 62.100 0.061 0.000 1.008 3 T CB 1.400 70.309 68.868 0.068 0.000 1.078 3 T HN 0.614 nan 8.240 nan 0.000 0.459 4 L N -0.086 121.187 121.223 0.083 0.000 2.376 4 L HA 1.050 5.390 4.340 0.000 0.000 0.258 4 L C -1.425 175.538 176.870 0.155 0.000 1.013 4 L CA -1.375 53.532 54.840 0.112 0.000 0.822 4 L CB 1.237 43.362 42.059 0.110 0.000 1.388 4 L HN 1.160 nan 8.230 nan 0.000 0.413 5 A N 2.517 125.458 122.820 0.201 0.000 2.437 5 A HA 0.821 5.141 4.320 0.000 0.000 0.293 5 A C -1.367 176.350 177.584 0.221 0.000 1.038 5 A CA -0.386 51.737 52.037 0.145 0.000 0.708 5 A CB 1.267 20.366 19.000 0.165 0.000 1.251 5 A HN 0.903 nan 8.150 nan 0.000 0.409 6 F N -0.129 119.884 119.950 0.106 0.000 2.601 6 F HA 0.841 5.368 4.527 0.000 0.000 0.309 6 F C -0.441 175.479 175.800 0.200 0.000 1.089 6 F CA -1.003 57.043 58.000 0.076 0.000 0.940 6 F CB 1.509 40.510 39.000 0.002 0.000 1.273 6 F HN 0.612 nan 8.300 nan 0.000 0.450 7 R N 2.531 123.267 120.500 0.394 0.000 2.457 7 R HA 0.757 5.097 4.340 0.000 0.000 0.284 7 R C -1.325 175.300 176.300 0.541 0.000 1.024 7 R CA -0.478 55.842 56.100 0.367 0.000 1.025 7 R CB 1.224 31.713 30.300 0.315 0.000 1.063 7 R HN 0.884 nan 8.270 nan 0.000 0.493 8 F N -0.647 119.178 119.950 -0.209 0.000 3.052 8 F HA 0.184 4.711 4.527 0.000 0.000 0.323 8 F C 0.802 175.870 175.800 -1.220 0.000 1.178 8 F CA -1.077 56.490 58.000 -0.722 0.000 0.892 8 F CB 0.832 39.690 39.000 -0.236 0.000 1.416 8 F HN 0.376 nan 8.300 nan 0.000 0.488 9 Q N 1.452 120.390 119.800 -1.437 0.000 1.967 9 Q HA -0.128 4.212 4.340 0.000 0.000 0.210 9 Q C 1.710 177.166 176.000 -0.906 0.000 1.005 9 Q CA 2.858 58.045 55.803 -1.027 0.000 0.862 9 Q CB -1.218 27.232 28.738 -0.480 0.000 0.939 9 Q HN 1.097 nan 8.270 nan 0.000 0.417 10 G N -0.674 107.394 108.800 -1.221 0.000 2.708 10 G HA2 0.270 4.230 3.960 0.000 0.000 0.210 10 G HA3 0.270 4.230 3.960 0.000 0.000 0.210 10 G C 0.691 175.205 174.900 -0.644 0.000 1.141 10 G CA 0.906 45.543 45.100 -0.773 0.000 0.788 10 G HN 0.851 nan 8.290 nan 0.000 0.531 11 G N -0.683 107.429 108.800 -1.146 0.000 2.178 11 G HA2 0.007 3.967 3.960 0.000 0.000 0.147 11 G HA3 0.007 3.967 3.960 0.000 0.000 0.147 11 G C -0.956 173.846 174.900 -0.163 0.000 1.245 11 G CA -0.419 44.421 45.100 -0.433 0.000 1.275 11 G HN 0.400 nan 8.290 nan 0.000 0.491 12 I N 1.255 121.980 120.570 0.257 0.000 2.647 12 I HA 0.544 4.714 4.170 0.000 0.000 0.295 12 I C -0.777 175.498 176.117 0.263 0.000 1.078 12 I CA -0.977 60.473 61.300 0.250 0.000 1.048 12 I CB 2.120 40.215 38.000 0.159 0.000 1.239 12 I HN 0.278 nan 8.210 nan 0.000 0.421 13 I N 6.058 126.516 120.570 -0.188 0.000 2.406 13 I HA 0.444 4.614 4.170 0.000 0.000 0.290 13 I C -0.396 175.567 176.117 -0.257 0.000 0.999 13 I CA -0.714 60.366 61.300 -0.367 0.000 1.124 13 I CB 1.749 39.074 38.000 -1.125 0.000 1.289 13 I HN 0.124 nan 8.210 nan 0.000 0.441 14 V N 5.331 125.255 119.914 0.016 0.000 2.487 14 V HA 0.840 4.960 4.120 0.000 0.000 0.298 14 V C -0.020 176.173 176.094 0.166 0.000 1.028 14 V CA -0.544 61.809 62.300 0.088 0.000 0.860 14 V CB 1.805 33.688 31.823 0.099 0.000 0.991 14 V HN 0.887 nan 8.190 nan 0.000 0.427 15 A N 4.567 127.472 122.820 0.142 0.000 2.455 15 A HA 0.984 5.304 4.320 0.000 0.000 0.300 15 A C -0.902 176.762 177.584 0.133 0.000 1.040 15 A CA -0.522 51.606 52.037 0.152 0.000 0.697 15 A CB 2.141 21.214 19.000 0.122 0.000 1.265 15 A HN 1.623 nan 8.150 nan 0.000 0.407 16 V N -0.098 119.897 119.914 0.136 0.000 3.114 16 V HA 0.791 4.911 4.120 0.000 0.000 0.308 16 V C -0.503 175.648 176.094 0.094 0.000 1.168 16 V CA -0.566 61.797 62.300 0.106 0.000 1.015 16 V CB 1.876 33.761 31.823 0.103 0.000 1.050 16 V HN 1.045 nan 8.190 nan 0.000 0.433 17 D N 1.581 122.025 120.400 0.074 0.000 2.496 17 D HA 0.447 5.087 4.640 0.000 0.000 0.283 17 D C 0.334 176.667 176.300 0.054 0.000 1.214 17 D CA 0.231 54.267 54.000 0.060 0.000 1.089 17 D CB 1.700 42.530 40.800 0.050 0.000 1.141 17 D HN 1.344 nan 8.370 nan 0.000 0.580 18 S N -1.825 113.896 115.700 0.035 0.000 2.801 18 S HA 0.202 4.672 4.470 0.000 0.000 0.236 18 S C -0.083 174.518 174.600 0.001 0.000 0.852 18 S CA -0.891 57.323 58.200 0.024 0.000 1.089 18 S CB -0.031 63.185 63.200 0.027 0.000 1.376 18 S HN 0.587 nan 8.310 nan 0.000 0.470 19 R N 1.127 121.628 120.500 0.002 0.000 2.514 19 R HA 0.821 5.161 4.340 0.000 0.000 0.301 19 R C -1.054 175.234 176.300 -0.020 0.000 0.962 19 R CA -0.296 55.793 56.100 -0.018 0.000 0.882 19 R CB 1.472 31.768 30.300 -0.007 0.000 1.143 19 R HN 0.412 nan 8.270 nan 0.000 0.452 20 A N 2.529 125.315 122.820 -0.057 0.000 2.356 20 A HA 0.572 4.892 4.320 0.000 0.000 0.310 20 A C -0.825 176.693 177.584 -0.109 0.000 1.075 20 A CA -0.659 51.339 52.037 -0.065 0.000 0.746 20 A CB 1.683 20.646 19.000 -0.062 0.000 1.221 20 A HN 0.818 nan 8.150 nan 0.000 0.443 21 T N -1.306 113.194 114.554 -0.090 0.000 2.916 21 T HA 0.781 5.131 4.350 0.000 0.000 0.292 21 T C -0.365 174.303 174.700 -0.053 0.000 1.055 21 T CA -0.137 61.906 62.100 -0.094 0.000 1.009 21 T CB 1.969 70.822 68.868 -0.025 0.000 1.118 21 T HN 1.759 nan 8.240 nan 0.000 0.497 22 A N 1.010 123.860 122.820 0.049 0.000 2.978 22 A HA 0.826 5.146 4.320 0.000 0.000 0.341 22 A C 1.034 178.711 177.584 0.155 0.000 1.105 22 A CA 0.134 52.247 52.037 0.127 0.000 0.819 22 A CB -0.656 18.509 19.000 0.275 0.000 1.080 22 A HN 2.197 nan 8.150 nan 0.000 0.476 23 G N 1.724 110.554 108.800 0.051 0.000 2.742 23 G HA2 -0.268 3.692 3.960 0.000 0.000 0.255 23 G HA3 -0.268 3.692 3.960 0.000 0.000 0.255 23 G C 0.523 175.511 174.900 0.147 0.000 1.322 23 G CA 0.279 45.424 45.100 0.074 0.000 0.967 23 G HN 0.570 nan 8.290 nan 0.000 0.556 24 N N 0.508 119.330 118.700 0.203 0.000 2.254 24 N HA 0.108 4.848 4.740 0.000 0.000 0.190 24 N C 0.417 176.088 175.510 0.267 0.000 1.107 24 N CA 0.352 53.543 53.050 0.235 0.000 0.869 24 N CB 0.276 38.865 38.487 0.170 0.000 0.983 24 N HN 0.596 nan 8.380 nan 0.000 0.487 25 W N 2.438 123.769 121.300 0.052 0.000 2.345 25 W HA 0.258 4.918 4.660 0.000 0.000 0.308 25 W C -0.966 175.576 176.519 0.038 0.000 1.273 25 W CA -0.425 56.941 57.345 0.034 0.000 1.243 25 W CB 0.707 30.177 29.460 0.017 0.000 1.260 25 W HN -0.380 nan 8.180 nan 0.000 0.509 26 V N 9.104 128.745 119.914 -0.456 0.000 2.338 26 V HA 0.016 4.136 4.120 0.000 0.000 0.255 26 V C 1.280 176.692 176.094 -1.138 0.000 1.082 26 V CA 0.616 62.571 62.300 -0.576 0.000 0.951 26 V CB -0.009 31.610 31.823 -0.341 0.000 1.102 26 V HN 0.814 nan 8.190 nan 0.000 0.489 27 A N 3.974 126.240 122.820 -0.923 0.000 1.930 27 A HA 0.064 4.384 4.320 0.000 0.000 0.217 27 A C 1.236 178.584 177.584 -0.394 0.000 1.175 27 A CA 1.510 53.121 52.037 -0.709 0.000 0.627 27 A CB 0.069 18.905 19.000 -0.273 0.000 0.815 27 A HN 0.751 nan 8.150 nan 0.000 0.443 28 S N -2.731 112.798 115.700 -0.284 0.000 2.537 28 S HA 0.445 4.915 4.470 0.000 0.000 0.271 28 S C -0.590 173.930 174.600 -0.133 0.000 1.148 28 S CA -0.584 57.515 58.200 -0.168 0.000 0.868 28 S CB 1.242 64.385 63.200 -0.096 0.000 1.115 28 S HN 0.270 nan 8.310 nan 0.000 0.461 29 Q N 1.364 121.106 119.800 -0.097 0.000 2.217 29 Q HA 0.144 4.484 4.340 0.000 0.000 0.217 29 Q C 0.398 176.377 176.000 -0.035 0.000 0.844 29 Q CA 0.398 56.162 55.803 -0.066 0.000 0.957 29 Q CB 1.117 29.817 28.738 -0.064 0.000 1.127 29 Q HN 0.830 nan 8.270 nan 0.000 0.503 30 T N -2.228 112.307 114.554 -0.032 0.000 3.393 30 T HA 0.416 4.766 4.350 0.000 0.000 0.255 30 T C 0.135 174.831 174.700 -0.006 0.000 1.008 30 T CA -0.289 61.804 62.100 -0.012 0.000 1.053 30 T CB -0.039 68.823 68.868 -0.009 0.000 1.120 30 T HN -0.241 nan 8.240 nan 0.000 0.538 31 V N 1.443 121.353 119.914 -0.006 0.000 2.644 31 V HA 0.470 4.590 4.120 0.000 0.000 0.295 31 V C 0.057 176.159 176.094 0.013 0.000 1.053 31 V CA -0.910 61.389 62.300 -0.002 0.000 0.987 31 V CB 1.309 33.127 31.823 -0.008 0.000 1.006 31 V HN 0.356 nan 8.190 nan 0.000 0.472 32 K N 3.240 123.646 120.400 0.009 0.000 2.266 32 K HA 0.337 4.657 4.320 0.000 0.000 0.274 32 K C 0.551 177.157 176.600 0.010 0.000 1.090 32 K CA 0.051 56.347 56.287 0.015 0.000 0.925 32 K CB 0.553 33.048 32.500 -0.008 0.000 1.225 32 K HN 0.448 nan 8.250 nan 0.000 0.458 33 K N 0.927 121.343 120.400 0.028 0.000 2.458 33 K HA 0.117 4.437 4.320 0.000 0.000 0.194 33 K C -0.286 176.311 176.600 -0.004 0.000 1.024 33 K CA 0.078 56.377 56.287 0.020 0.000 1.108 33 K CB 0.485 33.006 32.500 0.037 0.000 0.846 33 K HN 0.147 nan 8.250 nan 0.000 0.518 34 V N 2.394 122.288 119.914 -0.034 0.000 2.378 34 V HA 0.245 4.365 4.120 0.000 0.000 0.288 34 V C -0.439 175.537 176.094 -0.196 0.000 1.016 34 V CA -0.896 61.312 62.300 -0.153 0.000 0.840 34 V CB 1.190 32.837 31.823 -0.293 0.000 0.994 34 V HN 0.063 nan 8.190 nan 0.000 0.431 35 I N 4.223 124.698 120.570 -0.158 0.000 2.337 35 I HA 0.222 4.392 4.170 0.000 0.000 0.291 35 I C 0.715 176.723 176.117 -0.181 0.000 1.046 35 I CA 0.196 61.423 61.300 -0.121 0.000 1.324 35 I CB 0.829 38.804 38.000 -0.043 0.000 1.409 35 I HN 0.586 nan 8.210 nan 0.000 0.494 36 E N 6.580 126.667 120.200 -0.189 0.000 1.858 36 E HA 0.140 4.490 4.350 0.000 0.000 0.267 36 E C 0.963 177.568 176.600 0.009 0.000 1.215 36 E CA -0.015 56.289 56.400 -0.161 0.000 0.952 36 E CB 0.436 30.076 29.700 -0.100 0.000 1.058 36 E HN 0.579 nan 8.360 nan 0.000 0.407 37 I N 2.257 122.845 120.570 0.030 0.000 2.099 37 I HA -0.267 3.903 4.170 0.000 0.000 0.239 37 I C 0.898 177.079 176.117 0.106 0.000 1.066 37 I CA 1.124 62.464 61.300 0.067 0.000 1.324 37 I CB -0.386 37.659 38.000 0.075 0.000 1.037 37 I HN 0.541 nan 8.210 nan 0.000 0.401 38 N N -1.834 116.977 118.700 0.186 0.000 3.046 38 N HA 0.188 4.928 4.740 0.000 0.000 0.243 38 N C -2.610 173.045 175.510 0.241 0.000 1.452 38 N CA -1.435 51.722 53.050 0.178 0.000 0.882 38 N CB 0.833 39.410 38.487 0.149 0.000 1.425 38 N HN -0.359 nan 8.380 nan 0.000 0.517 39 P HA -0.022 nan 4.420 nan 0.000 0.223 39 P C -0.165 176.651 177.300 -0.807 0.000 1.140 39 P CA 1.412 64.191 63.100 -0.535 0.000 0.783 39 P CB -0.109 31.173 31.700 -0.697 0.000 0.759 40 F N -3.114 116.844 119.950 0.012 0.000 2.740 40 F HA 0.238 4.765 4.527 0.000 0.000 0.304 40 F C 1.055 177.006 175.800 0.252 0.000 1.098 40 F CA -0.154 57.893 58.000 0.079 0.000 1.258 40 F CB 0.239 39.256 39.000 0.028 0.000 1.061 40 F HN -0.294 nan 8.300 nan 0.000 0.598 41 L N 1.706 123.183 121.223 0.424 0.000 2.325 41 L HA 0.543 4.883 4.340 0.000 0.000 0.278 41 L C -0.730 176.263 176.870 0.204 0.000 1.023 41 L CA -0.634 54.381 54.840 0.291 0.000 0.811 41 L CB 2.228 44.404 42.059 0.196 0.000 1.249 41 L HN -0.096 nan 8.230 nan 0.000 0.431 42 L N 1.524 122.797 121.223 0.084 0.000 2.362 42 L HA 0.768 5.108 4.340 0.000 0.000 0.271 42 L C -0.005 176.834 176.870 -0.052 0.000 1.002 42 L CA -0.527 54.245 54.840 -0.114 0.000 0.818 42 L CB 2.211 44.124 42.059 -0.243 0.000 1.298 42 L HN 0.675 nan 8.230 nan 0.000 0.420 43 G N 0.222 108.964 108.800 -0.098 0.000 2.591 43 G HA2 0.637 4.597 3.960 0.000 0.000 0.306 43 G HA3 0.637 4.597 3.960 0.000 0.000 0.306 43 G C -0.701 174.163 174.900 -0.059 0.000 1.334 43 G CA -0.329 44.752 45.100 -0.032 0.000 0.981 43 G HN 0.493 nan 8.290 nan 0.000 0.491 44 T N -0.733 113.814 114.554 -0.012 0.000 2.952 44 T HA 0.715 5.065 4.350 0.000 0.000 0.286 44 T C 0.075 174.783 174.700 0.014 0.000 1.024 44 T CA -0.814 61.284 62.100 -0.003 0.000 1.029 44 T CB 1.961 70.849 68.868 0.033 0.000 1.094 44 T HN 0.559 nan 8.240 nan 0.000 0.515 45 M N 1.919 121.530 119.600 0.018 0.000 2.227 45 M HA 0.649 5.129 4.480 0.000 0.000 0.335 45 M C -1.495 174.825 176.300 0.033 0.000 1.053 45 M CA -0.617 54.698 55.300 0.025 0.000 0.973 45 M CB 0.961 33.571 32.600 0.018 0.000 1.623 45 M HN 1.065 nan 8.290 nan 0.000 0.434 46 A N 3.697 126.537 122.820 0.034 0.000 2.565 46 A HA 0.744 5.064 4.320 0.000 0.000 0.298 46 A C -0.174 177.429 177.584 0.030 0.000 1.062 46 A CA 0.217 52.276 52.037 0.037 0.000 0.723 46 A CB 0.741 19.774 19.000 0.055 0.000 1.282 46 A HN 1.496 nan 8.150 nan 0.000 0.400 47 G N 0.888 109.701 108.800 0.022 0.000 2.952 47 G HA2 0.409 4.369 3.960 0.000 0.000 0.226 47 G HA3 0.409 4.369 3.960 0.000 0.000 0.226 47 G C 0.759 175.660 174.900 0.003 0.000 1.462 47 G CA 0.221 45.329 45.100 0.013 0.000 1.157 47 G HN 2.312 nan 8.290 nan 0.000 0.544 48 G N 0.225 109.028 108.800 0.006 0.000 2.332 48 G HA2 0.713 4.673 3.960 0.000 0.000 0.310 48 G HA3 0.713 4.673 3.960 0.000 0.000 0.310 48 G C 0.943 175.848 174.900 0.009 0.000 1.123 48 G CA 1.159 46.259 45.100 -0.001 0.000 0.873 48 G HN 1.690 nan 8.290 nan 0.000 0.460 49 A N 2.777 125.597 122.820 0.000 0.000 1.855 49 A HA 0.196 4.516 4.320 0.000 0.000 0.215 49 A C 2.749 180.342 177.584 0.014 0.000 1.191 49 A CA 2.343 54.385 52.037 0.007 0.000 0.613 49 A CB -0.811 18.188 19.000 -0.002 0.000 0.829 49 A HN 1.209 nan 8.150 nan 0.000 0.442 50 A N 0.435 123.252 122.820 -0.006 0.000 1.841 50 A HA -0.247 4.073 4.320 0.000 0.000 0.216 50 A C 1.750 179.340 177.584 0.010 0.000 1.199 50 A CA 2.140 54.166 52.037 -0.019 0.000 0.621 50 A CB -0.997 17.956 19.000 -0.077 0.000 0.835 50 A HN 0.460 nan 8.150 nan 0.000 0.445 51 D N -0.433 119.974 120.400 0.011 0.000 2.149 51 D HA -0.179 4.461 4.640 0.000 0.000 0.194 51 D C 2.025 178.458 176.300 0.220 0.000 1.001 51 D CA 1.668 55.741 54.000 0.121 0.000 0.849 51 D CB -0.771 40.091 40.800 0.104 0.000 0.939 51 D HN 0.493 nan 8.370 nan 0.000 0.449 52 C N -0.045 119.336 119.300 0.134 0.000 2.508 52 C HA -0.055 4.405 4.460 0.000 0.000 0.280 52 C C 2.694 177.764 174.990 0.135 0.000 1.262 52 C CA 0.301 59.401 59.018 0.136 0.000 1.706 52 C CB -1.021 26.764 27.740 0.074 0.000 2.078 52 C HN 0.404 nan 8.230 nan 0.000 0.480 53 Q N -0.287 119.565 119.800 0.087 0.000 2.096 53 Q HA -0.286 4.054 4.340 0.000 0.000 0.208 53 Q C 1.942 177.987 176.000 0.075 0.000 0.993 53 Q CA 2.277 58.118 55.803 0.064 0.000 0.862 53 Q CB -0.309 28.455 28.738 0.044 0.000 0.915 53 Q HN 0.724 nan 8.270 nan 0.000 0.416 54 F N -0.892 119.000 119.950 -0.097 0.000 2.022 54 F HA -0.175 4.352 4.527 0.000 0.000 0.293 54 F C 1.560 177.263 175.800 -0.162 0.000 1.142 54 F CA 1.771 59.632 58.000 -0.232 0.000 1.177 54 F CB -0.643 38.062 39.000 -0.492 0.000 0.982 54 F HN 0.153 nan 8.300 nan 0.000 0.473 55 W N 0.935 122.422 121.300 0.313 0.000 2.364 55 W HA -0.130 4.530 4.660 0.000 0.000 0.281 55 W C 2.283 178.926 176.519 0.208 0.000 1.219 55 W CA 1.117 58.566 57.345 0.174 0.000 1.220 55 W CB -0.324 29.201 29.460 0.108 0.000 1.127 55 W HN 0.174 nan 8.180 nan 0.000 0.556 56 E N -0.851 119.544 120.200 0.325 0.000 2.170 56 E HA -0.100 4.250 4.350 0.000 0.000 0.191 56 E C 2.028 178.724 176.600 0.160 0.000 0.981 56 E CA 1.280 57.820 56.400 0.234 0.000 0.830 56 E CB -0.222 29.561 29.700 0.138 0.000 0.775 56 E HN 0.106 nan 8.360 nan 0.000 0.470 57 T N 0.581 115.182 114.554 0.078 0.000 2.708 57 T HA -0.195 4.155 4.350 0.000 0.000 0.266 57 T C 1.234 175.960 174.700 0.045 0.000 1.037 57 T CA 1.341 63.446 62.100 0.008 0.000 1.146 57 T CB -0.363 68.455 68.868 -0.084 0.000 0.865 57 T HN 0.410 nan 8.240 nan 0.000 0.435 58 W N 1.669 122.848 121.300 -0.202 0.000 2.335 58 W HA -0.146 4.514 4.660 0.000 0.000 0.311 58 W C 1.889 178.413 176.519 0.009 0.000 1.213 58 W CA 0.704 57.966 57.345 -0.138 0.000 1.274 58 W CB -0.708 28.684 29.460 -0.113 0.000 1.148 58 W HN 0.152 nan 8.180 nan 0.000 0.498 59 L N 1.835 123.281 121.223 0.372 0.000 2.043 59 L HA -0.070 4.270 4.340 0.000 0.000 0.212 59 L C 2.480 179.290 176.870 -0.100 0.000 1.075 59 L CA 2.716 57.593 54.840 0.061 0.000 0.752 59 L CB -1.542 40.647 42.059 0.215 0.000 0.891 59 L HN 0.172 nan 8.230 nan 0.000 0.432 60 G N -1.943 106.849 108.800 -0.015 0.000 2.475 60 G HA2 -0.284 3.676 3.960 0.000 0.000 0.220 60 G HA3 -0.284 3.676 3.960 0.000 0.000 0.220 60 G C 1.620 176.470 174.900 -0.083 0.000 1.125 60 G CA 1.039 46.124 45.100 -0.026 0.000 0.755 60 G HN 0.497 nan 8.290 nan 0.000 0.565 61 S N -0.055 115.551 115.700 -0.156 0.000 2.348 61 S HA -0.053 4.417 4.470 0.000 0.000 0.219 61 S C 2.450 176.902 174.600 -0.247 0.000 1.033 61 S CA 0.869 58.958 58.200 -0.185 0.000 0.974 61 S CB -0.195 62.883 63.200 -0.202 0.000 0.868 61 S HN 0.324 nan 8.310 nan 0.000 0.459 62 Q N 0.456 119.985 119.800 -0.451 0.000 2.197 62 Q HA -0.141 4.199 4.340 0.000 0.000 0.207 62 Q C 2.479 178.352 176.000 -0.211 0.000 0.984 62 Q CA 1.069 56.618 55.803 -0.423 0.000 0.869 62 Q CB -0.907 27.399 28.738 -0.721 0.000 0.906 62 Q HN 0.554 nan 8.270 nan 0.000 0.426 63 C N 0.174 119.370 119.300 -0.173 0.000 2.446 63 C HA -0.100 4.360 4.460 0.000 0.000 0.277 63 C C 2.809 177.792 174.990 -0.012 0.000 1.275 63 C CA 0.727 59.693 59.018 -0.087 0.000 1.727 63 C CB -0.805 26.898 27.740 -0.061 0.000 2.010 63 C HN 0.467 nan 8.230 nan 0.000 0.486 64 R N 1.021 121.504 120.500 -0.030 0.000 2.083 64 R HA -0.096 4.244 4.340 0.000 0.000 0.237 64 R C 1.833 178.132 176.300 -0.002 0.000 1.137 64 R CA 1.696 57.793 56.100 -0.006 0.000 0.951 64 R CB -1.149 29.139 30.300 -0.021 0.000 0.851 64 R HN 0.335 nan 8.270 nan 0.000 0.434 65 L N 0.043 121.251 121.223 -0.026 0.000 2.043 65 L HA -0.179 4.161 4.340 0.000 0.000 0.212 65 L C 2.325 179.201 176.870 0.010 0.000 1.075 65 L CA 2.432 57.259 54.840 -0.022 0.000 0.752 65 L CB -0.981 41.050 42.059 -0.047 0.000 0.891 65 L HN 0.469 nan 8.230 nan 0.000 0.432 66 H N -0.583 118.443 119.070 -0.073 0.000 2.389 66 H HA -0.113 4.443 4.556 0.000 0.000 0.299 66 H C 1.971 177.269 175.328 -0.050 0.000 1.081 66 H CA 1.799 57.811 56.048 -0.060 0.000 1.345 66 H CB 0.213 29.934 29.762 -0.067 0.000 1.393 66 H HN 0.452 nan 8.280 nan 0.000 0.520 67 E N -0.016 120.248 120.200 0.108 0.000 2.347 67 E HA -0.089 4.261 4.350 0.000 0.000 0.196 67 E C 1.904 178.488 176.600 -0.028 0.000 1.008 67 E CA 0.579 57.004 56.400 0.042 0.000 0.852 67 E CB 0.238 29.968 29.700 0.050 0.000 0.783 67 E HN 0.559 nan 8.360 nan 0.000 0.505 68 L N -0.157 121.044 121.223 -0.037 0.000 2.168 68 L HA -0.006 4.334 4.340 0.000 0.000 0.203 68 L C 2.517 179.344 176.870 -0.073 0.000 1.078 68 L CA 0.461 55.275 54.840 -0.044 0.000 0.780 68 L CB -0.070 41.970 42.059 -0.031 0.000 0.939 68 L HN -0.043 nan 8.230 nan 0.000 0.451 69 R N 0.229 120.666 120.500 -0.106 0.000 2.073 69 R HA -0.124 4.216 4.340 0.000 0.000 0.234 69 R C 1.701 177.903 176.300 -0.163 0.000 1.134 69 R CA 1.343 57.363 56.100 -0.133 0.000 0.952 69 R CB 0.084 30.285 30.300 -0.165 0.000 0.850 69 R HN 0.253 nan 8.270 nan 0.000 0.433 70 E N -0.269 119.786 120.200 -0.242 0.000 2.498 70 E HA 0.057 4.407 4.350 0.000 0.000 0.203 70 E C -0.155 176.371 176.600 -0.124 0.000 1.013 70 E CA -0.000 56.273 56.400 -0.212 0.000 0.927 70 E CB 0.748 30.239 29.700 -0.348 0.000 1.012 70 E HN 0.075 nan 8.360 nan 0.000 0.482 71 K N 1.205 121.548 120.400 -0.095 0.000 3.016 71 K HA -0.232 4.088 4.320 0.000 0.000 0.262 71 K C -0.126 176.445 176.600 -0.048 0.000 1.043 71 K CA 1.056 57.308 56.287 -0.058 0.000 0.761 71 K CB -1.261 31.209 32.500 -0.049 0.000 1.230 71 K HN 0.270 nan 8.250 nan 0.000 0.485 72 E N 0.039 120.215 120.200 -0.040 0.000 2.308 72 E HA 0.300 4.650 4.350 0.000 0.000 0.275 72 E C -0.911 175.692 176.600 0.005 0.000 0.890 72 E CA -0.986 55.400 56.400 -0.023 0.000 0.754 72 E CB 1.220 30.915 29.700 -0.009 0.000 1.207 72 E HN 0.157 nan 8.360 nan 0.000 0.426 73 R N 3.126 123.586 120.500 -0.067 0.000 2.502 73 R HA 0.122 4.462 4.340 0.000 0.000 0.292 73 R C 0.395 176.668 176.300 -0.045 0.000 0.998 73 R CA 0.119 56.148 56.100 -0.118 0.000 1.056 73 R CB 0.286 30.406 30.300 -0.301 0.000 0.939 73 R HN 0.540 nan 8.270 nan 0.000 0.411 74 I N 2.874 123.421 120.570 -0.039 0.000 2.648 74 I HA -0.074 4.096 4.170 0.000 0.000 0.284 74 I C 0.466 176.519 176.117 -0.106 0.000 1.153 74 I CA 0.346 61.559 61.300 -0.145 0.000 1.426 74 I CB 0.754 38.566 38.000 -0.312 0.000 1.381 74 I HN 0.703 nan 8.210 nan 0.000 0.571 75 S N 5.563 121.207 115.700 -0.093 0.000 2.592 75 S HA 0.137 4.607 4.470 0.000 0.000 0.271 75 S C 1.066 175.652 174.600 -0.023 0.000 1.326 75 S CA -0.887 57.297 58.200 -0.027 0.000 1.024 75 S CB 1.721 64.920 63.200 -0.003 0.000 0.921 75 S HN 0.541 nan 8.310 nan 0.000 0.527 76 V N 2.604 122.553 119.914 0.057 0.000 2.332 76 V HA -0.205 3.915 4.120 0.000 0.000 0.248 76 V C 2.975 179.055 176.094 -0.023 0.000 1.055 76 V CA 2.344 64.695 62.300 0.085 0.000 1.038 76 V CB -1.828 30.127 31.823 0.220 0.000 0.651 76 V HN 1.049 nan 8.190 nan 0.000 0.450 77 A N 0.105 122.926 122.820 0.003 0.000 1.892 77 A HA -0.237 4.083 4.320 0.000 0.000 0.218 77 A C 2.428 179.848 177.584 -0.273 0.000 1.188 77 A CA 2.616 54.517 52.037 -0.226 0.000 0.631 77 A CB -0.878 18.135 19.000 0.022 0.000 0.822 77 A HN 0.607 nan 8.150 nan 0.000 0.447 78 A N -0.458 122.267 122.820 -0.157 0.000 1.873 78 A HA 0.224 4.544 4.320 0.000 0.000 0.215 78 A C 2.552 180.026 177.584 -0.183 0.000 1.186 78 A CA 2.060 53.995 52.037 -0.170 0.000 0.616 78 A CB -1.154 17.729 19.000 -0.196 0.000 0.823 78 A HN 1.165 nan 8.150 nan 0.000 0.442 79 A N 0.516 123.237 122.820 -0.166 0.000 1.892 79 A HA -0.194 4.126 4.320 0.000 0.000 0.218 79 A C 2.550 180.073 177.584 -0.102 0.000 1.188 79 A CA 2.837 54.800 52.037 -0.123 0.000 0.631 79 A CB -1.077 17.885 19.000 -0.062 0.000 0.822 79 A HN 1.062 nan 8.150 nan 0.000 0.447 80 S N -0.710 114.892 115.700 -0.163 0.000 2.406 80 S HA -0.100 4.370 4.470 0.000 0.000 0.228 80 S C 1.855 176.350 174.600 -0.174 0.000 1.020 80 S CA 1.411 59.504 58.200 -0.178 0.000 0.965 80 S CB -0.271 62.732 63.200 -0.329 0.000 0.798 80 S HN 0.576 nan 8.310 nan 0.000 0.488 81 K N 0.803 121.077 120.400 -0.209 0.000 2.283 81 K HA 0.164 4.484 4.320 0.000 0.000 0.202 81 K C 1.808 178.373 176.600 -0.059 0.000 1.048 81 K CA 0.878 57.080 56.287 -0.142 0.000 0.948 81 K CB -0.263 32.151 32.500 -0.142 0.000 0.742 81 K HN 0.468 nan 8.250 nan 0.000 0.458 82 I N 0.371 120.919 120.570 -0.036 0.000 2.110 82 I HA -0.280 3.890 4.170 0.000 0.000 0.236 82 I C 2.131 178.331 176.117 0.139 0.000 1.068 82 I CA 0.626 61.955 61.300 0.048 0.000 1.333 82 I CB -0.277 37.727 38.000 0.007 0.000 1.054 82 I HN 0.160 nan 8.210 nan 0.000 0.402 83 L N 0.595 121.907 121.223 0.149 0.000 1.997 83 L HA -0.309 4.031 4.340 0.000 0.000 0.216 83 L C 2.777 179.664 176.870 0.029 0.000 1.074 83 L CA 2.389 57.327 54.840 0.164 0.000 0.763 83 L CB -0.791 41.340 42.059 0.120 0.000 0.890 83 L HN 0.319 nan 8.230 nan 0.000 0.434 84 S N -0.612 115.082 115.700 -0.010 0.000 2.368 84 S HA -0.309 4.161 4.470 0.000 0.000 0.226 84 S C 1.872 176.468 174.600 -0.007 0.000 1.044 84 S CA 2.268 60.447 58.200 -0.034 0.000 1.062 84 S CB -0.724 62.438 63.200 -0.064 0.000 0.931 84 S HN 0.721 nan 8.310 nan 0.000 0.440 85 N N 0.877 119.577 118.700 0.001 0.000 2.166 85 N HA -0.034 4.706 4.740 0.000 0.000 0.186 85 N C 1.873 177.396 175.510 0.022 0.000 1.019 85 N CA 1.092 54.158 53.050 0.027 0.000 0.856 85 N CB -0.222 38.276 38.487 0.019 0.000 0.993 85 N HN 0.319 nan 8.380 nan 0.000 0.426 86 L N 1.237 122.445 121.223 -0.025 0.000 1.976 86 L HA -0.123 4.217 4.340 0.000 0.000 0.209 86 L C 1.975 178.709 176.870 -0.227 0.000 1.071 86 L CA 1.635 56.365 54.840 -0.183 0.000 0.746 86 L CB -0.936 40.918 42.059 -0.341 0.000 0.890 86 L HN 0.028 nan 8.230 nan 0.000 0.432 87 V N -0.189 119.602 119.914 -0.204 0.000 2.317 87 V HA -0.371 3.749 4.120 0.000 0.000 0.251 87 V C 2.427 178.504 176.094 -0.028 0.000 1.065 87 V CA 2.329 64.540 62.300 -0.148 0.000 1.049 87 V CB -0.881 30.872 31.823 -0.116 0.000 0.651 87 V HN 0.614 nan 8.190 nan 0.000 0.450 88 Y N -0.131 120.105 120.300 -0.106 0.000 2.421 88 Y HA -0.177 4.373 4.550 0.000 0.000 0.292 88 Y C 2.601 178.443 175.900 -0.095 0.000 1.136 88 Y CA 1.301 59.354 58.100 -0.079 0.000 1.255 88 Y CB 0.062 38.483 38.460 -0.065 0.000 0.991 88 Y HN 0.233 nan 8.280 nan 0.000 0.552 89 Q N -0.806 118.906 119.800 -0.146 0.000 2.119 89 Q HA -0.175 4.165 4.340 0.000 0.000 0.201 89 Q C 1.236 177.017 176.000 -0.366 0.000 0.972 89 Q CA 1.492 57.118 55.803 -0.296 0.000 0.847 89 Q CB -0.354 28.162 28.738 -0.370 0.000 0.903 89 Q HN 0.653 nan 8.270 nan 0.000 0.433 90 Y N 0.562 120.717 120.300 -0.242 0.000 2.466 90 Y HA 0.108 4.659 4.550 0.000 0.000 0.272 90 Y C 0.707 176.489 175.900 -0.197 0.000 1.169 90 Y CA -0.237 57.742 58.100 -0.202 0.000 1.285 90 Y CB 0.132 38.471 38.460 -0.201 0.000 1.078 90 Y HN -0.116 nan 8.280 nan 0.000 0.523 91 K N 0.631 120.953 120.400 -0.130 0.000 2.511 91 K HA 0.093 4.413 4.320 0.000 0.000 0.277 91 K C 1.201 177.731 176.600 -0.116 0.000 1.025 91 K CA 1.413 57.608 56.287 -0.154 0.000 1.112 91 K CB -0.302 32.009 32.500 -0.315 0.000 0.859 91 K HN 0.540 nan 8.250 nan 0.000 0.485 92 G N 2.409 111.171 108.800 -0.063 0.000 2.259 92 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 92 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 92 G C 0.842 175.727 174.900 -0.025 0.000 1.001 92 G CA 0.324 45.396 45.100 -0.046 0.000 0.627 92 G HN 0.791 nan 8.290 nan 0.000 0.501 93 A N 0.144 122.959 122.820 -0.007 0.000 2.016 93 A HA 0.527 4.847 4.320 0.000 0.000 0.217 93 A C 2.483 180.052 177.584 -0.024 0.000 1.162 93 A CA 2.410 54.449 52.037 0.004 0.000 0.662 93 A CB -0.410 18.627 19.000 0.061 0.000 0.812 93 A HN 2.502 nan 8.150 nan 0.000 0.450 94 G N -1.537 107.243 108.800 -0.032 0.000 2.145 94 G HA2 -0.107 3.853 3.960 0.000 0.000 0.145 94 G HA3 -0.107 3.853 3.960 0.000 0.000 0.145 94 G C -0.096 174.773 174.900 -0.052 0.000 1.017 94 G CA -0.121 44.956 45.100 -0.039 0.000 0.682 94 G HN 0.320 nan 8.290 nan 0.000 0.504 95 L N 1.119 122.304 121.223 -0.062 0.000 2.426 95 L HA 0.571 4.911 4.340 0.000 0.000 0.271 95 L C 0.677 177.525 176.870 -0.037 0.000 1.169 95 L CA 0.084 54.884 54.840 -0.067 0.000 0.836 95 L CB 1.575 43.579 42.059 -0.092 0.000 1.112 95 L HN 0.215 nan 8.230 nan 0.000 0.465 96 S N 5.693 121.379 115.700 -0.024 0.000 2.707 96 S HA 0.794 5.264 4.470 0.000 0.000 0.312 96 S C -0.638 173.963 174.600 0.001 0.000 1.116 96 S CA -0.698 57.495 58.200 -0.011 0.000 1.078 96 S CB 0.479 63.672 63.200 -0.012 0.000 0.997 96 S HN 0.565 nan 8.310 nan 0.000 0.477 97 M N 2.843 122.442 119.600 -0.002 0.000 2.523 97 M HA 0.656 5.136 4.480 0.000 0.000 0.287 97 M C -0.857 175.426 176.300 -0.029 0.000 1.160 97 M CA -0.907 54.392 55.300 -0.000 0.000 0.902 97 M CB 1.304 33.914 32.600 0.016 0.000 1.752 97 M HN 0.581 nan 8.290 nan 0.000 0.504 98 G N 0.915 109.701 108.800 -0.023 0.000 2.719 98 G HA2 0.641 4.601 3.960 0.000 0.000 0.284 98 G HA3 0.641 4.601 3.960 0.000 0.000 0.284 98 G C -1.668 173.207 174.900 -0.043 0.000 1.488 98 G CA -0.344 44.719 45.100 -0.062 0.000 1.139 98 G HN 0.928 nan 8.290 nan 0.000 0.552 99 T N 0.821 115.279 114.554 -0.160 0.000 2.843 99 T HA 0.683 5.033 4.350 0.000 0.000 0.302 99 T C -1.008 173.667 174.700 -0.041 0.000 1.232 99 T CA -0.582 61.490 62.100 -0.047 0.000 1.009 99 T CB 1.587 70.441 68.868 -0.024 0.000 1.254 99 T HN 0.347 nan 8.240 nan 0.000 0.504 100 M N 3.439 123.076 119.600 0.061 0.000 2.268 100 M HA 0.569 5.049 4.480 0.000 0.000 0.344 100 M C -0.773 175.595 176.300 0.114 0.000 1.106 100 M CA -0.595 54.782 55.300 0.129 0.000 1.010 100 M CB 1.505 34.226 32.600 0.202 0.000 1.649 100 M HN 0.382 nan 8.290 nan 0.000 0.443 101 I N 3.096 123.760 120.570 0.156 0.000 2.328 101 I HA 0.308 4.478 4.170 0.000 0.000 0.287 101 I C -0.844 175.396 176.117 0.203 0.000 1.012 101 I CA -0.415 60.973 61.300 0.146 0.000 1.195 101 I CB 0.465 38.539 38.000 0.123 0.000 1.350 101 I HN 0.655 nan 8.210 nan 0.000 0.464 102 C N 4.789 124.186 119.300 0.161 0.000 2.382 102 C HA 0.955 5.415 4.460 0.000 0.000 0.327 102 C C 0.690 175.801 174.990 0.201 0.000 1.250 102 C CA -0.494 58.633 59.018 0.182 0.000 1.707 102 C CB 0.940 28.766 27.740 0.143 0.000 2.272 102 C HN 0.982 nan 8.230 nan 0.000 0.506 103 G N 1.216 110.153 108.800 0.229 0.000 2.673 103 G HA2 0.572 4.532 3.960 0.000 0.000 0.292 103 G HA3 0.572 4.532 3.960 0.000 0.000 0.292 103 G C -2.338 172.747 174.900 0.308 0.000 1.450 103 G CA -0.169 45.093 45.100 0.269 0.000 0.837 103 G HN 0.524 nan 8.290 nan 0.000 0.505 104 Y N 1.324 121.723 120.300 0.164 0.000 2.361 104 Y HA 0.420 4.970 4.550 0.000 0.000 0.337 104 Y C 1.177 177.134 175.900 0.095 0.000 0.965 104 Y CA -1.802 56.372 58.100 0.122 0.000 1.091 104 Y CB 1.750 40.272 38.460 0.103 0.000 1.182 104 Y HN 0.786 nan 8.280 nan 0.000 0.450 105 K N 1.876 122.312 120.400 0.060 0.000 4.207 105 K HA -0.361 3.959 4.320 0.000 0.000 0.263 105 K C 1.057 177.713 176.600 0.093 0.000 0.795 105 K CA 2.804 59.130 56.287 0.065 0.000 0.991 105 K CB -0.626 31.902 32.500 0.047 0.000 1.625 105 K HN 0.801 nan 8.250 nan 0.000 0.648 106 E N -0.403 119.870 120.200 0.121 0.000 2.166 106 E HA 0.237 4.587 4.350 0.000 0.000 0.192 106 E C 1.113 177.807 176.600 0.157 0.000 0.967 106 E CA 0.339 56.820 56.400 0.135 0.000 0.840 106 E CB 0.355 30.146 29.700 0.151 0.000 0.795 106 E HN 0.497 nan 8.360 nan 0.000 0.470 107 G N 1.300 110.246 108.800 0.242 0.000 2.587 107 G HA2 -0.183 3.777 3.960 0.000 0.000 0.212 107 G HA3 -0.183 3.777 3.960 0.000 0.000 0.212 107 G C -2.835 172.109 174.900 0.073 0.000 1.327 107 G CA -0.857 44.394 45.100 0.251 0.000 0.898 107 G HN -0.026 nan 8.290 nan 0.000 0.551 108 P HA 0.506 nan 4.420 nan 0.000 0.276 108 P C -0.370 176.916 177.300 -0.023 0.000 1.230 108 P CA 0.263 63.146 63.100 -0.362 0.000 0.776 108 P CB 1.379 32.753 31.700 -0.542 0.000 0.888 109 T N 3.215 117.815 114.554 0.077 0.000 2.956 109 T HA 0.593 4.943 4.350 0.000 0.000 0.312 109 T C -0.472 174.319 174.700 0.152 0.000 1.151 109 T CA -0.341 61.824 62.100 0.108 0.000 1.024 109 T CB 0.818 69.786 68.868 0.166 0.000 1.140 109 T HN 0.178 nan 8.240 nan 0.000 0.473 110 I N 2.643 123.278 120.570 0.110 0.000 2.447 110 I HA 0.442 4.613 4.170 0.000 0.000 0.287 110 I C -1.413 174.828 176.117 0.206 0.000 1.023 110 I CA -0.884 60.541 61.300 0.208 0.000 1.083 110 I CB 1.662 39.805 38.000 0.238 0.000 1.245 110 I HN 0.595 nan 8.210 nan 0.000 0.434 111 Y N 5.137 125.588 120.300 0.251 0.000 2.364 111 Y HA 0.352 4.902 4.550 0.000 0.000 0.340 111 Y C -0.457 175.534 175.900 0.152 0.000 0.975 111 Y CA -0.610 57.627 58.100 0.227 0.000 1.089 111 Y CB 1.905 40.439 38.460 0.123 0.000 1.192 111 Y HN 0.434 nan 8.280 nan 0.000 0.454 112 Y N 3.729 124.071 120.300 0.071 0.000 2.327 112 Y HA 0.661 5.211 4.550 0.000 0.000 0.336 112 Y C -1.302 174.563 175.900 -0.058 0.000 1.035 112 Y CA -0.893 57.060 58.100 -0.245 0.000 1.165 112 Y CB 0.708 38.602 38.460 -0.943 0.000 1.181 112 Y HN 0.335 nan 8.280 nan 0.000 0.494 113 V N 6.596 126.086 119.914 -0.706 0.000 2.709 113 V HA 0.418 4.538 4.120 0.000 0.000 0.308 113 V C -1.133 174.544 176.094 -0.696 0.000 1.062 113 V CA -0.783 61.204 62.300 -0.522 0.000 0.901 113 V CB 1.891 33.587 31.823 -0.211 0.000 1.003 113 V HN 0.863 nan 8.190 nan 0.000 0.425 114 D N 1.474 121.583 120.400 -0.484 0.000 2.552 114 D HA 0.310 4.950 4.640 0.000 0.000 0.239 114 D C 0.702 176.931 176.300 -0.118 0.000 1.139 114 D CA -0.249 53.570 54.000 -0.301 0.000 0.914 114 D CB 1.602 42.261 40.800 -0.236 0.000 1.461 114 D HN 0.352 nan 8.370 nan 0.000 0.462 115 S N -0.557 115.102 115.700 -0.068 0.000 2.584 115 S HA -0.099 4.371 4.470 0.000 0.000 0.240 115 S C 0.485 175.082 174.600 -0.005 0.000 0.975 115 S CA 0.567 58.744 58.200 -0.038 0.000 0.949 115 S CB -0.355 62.825 63.200 -0.033 0.000 0.761 115 S HN 0.468 nan 8.310 nan 0.000 0.536 116 D N 0.962 121.372 120.400 0.016 0.000 2.350 116 D HA 0.293 4.933 4.640 0.000 0.000 0.213 116 D C 1.442 177.806 176.300 0.106 0.000 1.031 116 D CA 0.833 54.865 54.000 0.053 0.000 0.861 116 D CB 0.098 40.936 40.800 0.064 0.000 0.926 116 D HN 0.516 nan 8.370 nan 0.000 0.520 117 G N 0.010 108.862 108.800 0.088 0.000 2.134 117 G HA2 -0.225 3.735 3.960 0.000 0.000 0.209 117 G HA3 -0.225 3.735 3.960 0.000 0.000 0.209 117 G C 0.371 175.296 174.900 0.041 0.000 0.993 117 G CA 0.050 45.230 45.100 0.133 0.000 0.669 117 G HN 0.249 nan 8.290 nan 0.000 0.519 118 T N 0.498 115.066 114.554 0.023 0.000 2.856 118 T HA 0.595 4.945 4.350 0.000 0.000 0.292 118 T C 0.275 174.972 174.700 -0.004 0.000 0.980 118 T CA 0.015 62.142 62.100 0.046 0.000 1.091 118 T CB 1.604 70.561 68.868 0.149 0.000 0.936 118 T HN 0.527 nan 8.240 nan 0.000 0.503 119 R N 3.422 123.960 120.500 0.064 0.000 2.502 119 R HA 0.653 4.993 4.340 0.000 0.000 0.300 119 R C -1.750 174.694 176.300 0.240 0.000 0.984 119 R CA -0.584 55.581 56.100 0.110 0.000 0.882 119 R CB 0.761 31.094 30.300 0.055 0.000 1.180 119 R HN 0.565 nan 8.270 nan 0.000 0.444 120 L N 3.369 124.799 121.223 0.344 0.000 2.445 120 L HA 0.496 4.836 4.340 0.000 0.000 0.262 120 L C -0.951 176.105 176.870 0.311 0.000 0.974 120 L CA -0.999 54.042 54.840 0.335 0.000 0.822 120 L CB 2.589 44.852 42.059 0.340 0.000 1.339 120 L HN 0.563 nan 8.230 nan 0.000 0.409 121 K N 1.147 121.602 120.400 0.091 0.000 2.185 121 K HA 0.761 5.081 4.320 0.000 0.000 0.269 121 K C -0.461 176.146 176.600 0.013 0.000 0.987 121 K CA -0.268 55.878 56.287 -0.234 0.000 0.865 121 K CB 1.795 34.014 32.500 -0.470 0.000 1.090 121 K HN 0.778 nan 8.250 nan 0.000 0.450 122 G N 1.786 110.577 108.800 -0.015 0.000 2.687 122 G HA2 0.156 4.116 3.960 0.000 0.000 0.291 122 G HA3 0.156 4.116 3.960 0.000 0.000 0.291 122 G C -0.624 174.096 174.900 -0.300 0.000 1.420 122 G CA -0.541 44.381 45.100 -0.296 0.000 0.796 122 G HN 0.653 nan 8.290 nan 0.000 0.485 123 D N -0.967 119.235 120.400 -0.329 0.000 2.324 123 D HA 0.136 4.776 4.640 0.000 0.000 0.212 123 D C 0.482 176.658 176.300 -0.205 0.000 0.984 123 D CA 0.971 54.885 54.000 -0.144 0.000 0.885 123 D CB 1.204 41.978 40.800 -0.043 0.000 0.996 123 D HN 0.189 nan 8.370 nan 0.000 0.505 124 I N 0.154 120.463 120.570 -0.434 0.000 2.619 124 I HA 0.359 4.529 4.170 0.000 0.000 0.292 124 I C -1.285 174.631 176.117 -0.336 0.000 1.100 124 I CA -0.681 60.460 61.300 -0.264 0.000 1.043 124 I CB 2.409 40.256 38.000 -0.256 0.000 1.239 124 I HN -0.267 nan 8.210 nan 0.000 0.420 125 F N 3.847 123.881 119.950 0.140 0.000 2.596 125 F HA 0.530 5.057 4.527 0.000 0.000 0.311 125 F C -0.632 175.141 175.800 -0.045 0.000 1.116 125 F CA -0.636 57.437 58.000 0.121 0.000 0.957 125 F CB 2.122 41.194 39.000 0.120 0.000 1.250 125 F HN 0.348 nan 8.300 nan 0.000 0.444 126 C N 2.641 121.908 119.300 -0.055 0.000 2.626 126 C HA 0.919 5.379 4.460 0.000 0.000 0.310 126 C C -0.749 174.167 174.990 -0.123 0.000 1.191 126 C CA -0.877 57.949 59.018 -0.320 0.000 1.517 126 C CB 1.643 28.814 27.740 -0.948 0.000 2.102 126 C HN 0.555 nan 8.230 nan 0.000 0.479 127 V N 1.824 121.721 119.914 -0.029 0.000 2.971 127 V HA 1.013 5.133 4.120 0.000 0.000 0.309 127 V C 0.173 176.292 176.094 0.042 0.000 1.130 127 V CA 0.439 62.764 62.300 0.041 0.000 0.964 127 V CB 1.547 33.445 31.823 0.125 0.000 1.029 127 V HN 1.552 nan 8.190 nan 0.000 0.427 128 G N 2.184 111.018 108.800 0.056 0.000 2.381 128 G HA2 0.159 4.119 3.960 0.000 0.000 0.672 128 G HA3 0.159 4.119 3.960 0.000 0.000 0.672 128 G C 0.503 175.447 174.900 0.074 0.000 1.324 128 G CA 0.203 45.342 45.100 0.064 0.000 0.975 128 G HN 1.504 nan 8.290 nan 0.000 0.593 129 S N -1.170 114.594 115.700 0.106 0.000 2.419 129 S HA 0.094 4.564 4.470 0.000 0.000 0.235 129 S C 2.122 176.812 174.600 0.151 0.000 1.019 129 S CA 2.078 60.364 58.200 0.143 0.000 0.982 129 S CB -0.044 63.299 63.200 0.239 0.000 0.789 129 S HN 2.097 nan 8.310 nan 0.000 0.490 130 G N 1.549 110.446 108.800 0.161 0.000 3.284 130 G HA2 0.195 4.155 3.960 0.000 0.000 0.236 130 G HA3 0.195 4.155 3.960 0.000 0.000 0.236 130 G C 1.226 176.194 174.900 0.114 0.000 1.158 130 G CA 0.143 45.389 45.100 0.243 0.000 0.774 130 G HN 0.732 nan 8.290 nan 0.000 0.545 131 Q N 0.894 120.697 119.800 0.005 0.000 1.985 131 Q HA -0.245 4.095 4.340 0.000 0.000 0.207 131 Q C 2.320 178.262 176.000 -0.097 0.000 0.996 131 Q CA 2.427 58.178 55.803 -0.087 0.000 0.851 131 Q CB -1.560 27.144 28.738 -0.056 0.000 0.921 131 Q HN 0.310 nan 8.270 nan 0.000 0.418 132 T N -1.231 113.241 114.554 -0.135 0.000 2.760 132 T HA -0.200 4.150 4.350 0.000 0.000 0.269 132 T C 1.485 176.054 174.700 -0.217 0.000 1.047 132 T CA 1.561 63.555 62.100 -0.177 0.000 1.139 132 T CB -0.566 68.061 68.868 -0.403 0.000 0.855 132 T HN 0.321 nan 8.240 nan 0.000 0.471 133 F N 2.299 122.296 119.950 0.078 0.000 2.163 133 F HA 0.356 4.883 4.527 0.000 0.000 0.297 133 F C 2.973 178.805 175.800 0.053 0.000 1.094 133 F CA 0.179 58.220 58.000 0.069 0.000 1.290 133 F CB -1.244 37.797 39.000 0.068 0.000 1.017 133 F HN 0.290 nan 8.300 nan 0.000 0.483 134 A N -1.022 121.889 122.820 0.152 0.000 1.898 134 A HA -0.169 4.151 4.320 0.000 0.000 0.216 134 A C 2.100 179.702 177.584 0.029 0.000 1.181 134 A CA 1.084 53.153 52.037 0.052 0.000 0.620 134 A CB -1.423 17.559 19.000 -0.030 0.000 0.819 134 A HN 0.440 nan 8.150 nan 0.000 0.442 135 Y N 0.111 120.422 120.300 0.018 0.000 2.114 135 Y HA -0.245 4.305 4.550 0.000 0.000 0.282 135 Y C 2.811 178.699 175.900 -0.021 0.000 1.165 135 Y CA 0.742 58.830 58.100 -0.019 0.000 1.148 135 Y CB -0.504 37.932 38.460 -0.040 0.000 0.972 135 Y HN 0.410 nan 8.280 nan 0.000 0.504 136 G N -0.449 108.458 108.800 0.178 0.000 2.513 136 G HA2 -0.302 3.658 3.960 0.000 0.000 0.219 136 G HA3 -0.302 3.658 3.960 0.000 0.000 0.219 136 G C 1.664 176.607 174.900 0.071 0.000 1.160 136 G CA 1.674 46.837 45.100 0.106 0.000 0.767 136 G HN 0.290 nan 8.290 nan 0.000 0.571 137 V N 0.430 120.383 119.914 0.065 0.000 2.283 137 V HA -0.075 4.045 4.120 0.000 0.000 0.243 137 V C 2.805 178.898 176.094 -0.001 0.000 1.039 137 V CA 1.218 63.530 62.300 0.021 0.000 1.016 137 V CB -0.541 31.290 31.823 0.012 0.000 0.650 137 V HN 0.215 nan 8.190 nan 0.000 0.449 138 L N 0.474 121.693 121.223 -0.007 0.000 1.956 138 L HA -0.240 4.100 4.340 0.000 0.000 0.216 138 L C 2.252 179.114 176.870 -0.012 0.000 1.073 138 L CA 2.223 57.024 54.840 -0.066 0.000 0.762 138 L CB -1.465 40.551 42.059 -0.073 0.000 0.889 138 L HN 0.350 nan 8.230 nan 0.000 0.433 139 D N -0.881 119.537 120.400 0.029 0.000 2.157 139 D HA -0.207 4.433 4.640 0.000 0.000 0.191 139 D C 2.311 178.633 176.300 0.036 0.000 1.004 139 D CA 1.794 55.808 54.000 0.023 0.000 0.854 139 D CB -0.228 40.575 40.800 0.005 0.000 0.936 139 D HN 0.494 nan 8.370 nan 0.000 0.446 140 S N -0.974 114.738 115.700 0.020 0.000 2.436 140 S HA -0.010 4.460 4.470 0.000 0.000 0.228 140 S C 1.293 175.895 174.600 0.004 0.000 1.014 140 S CA 0.487 58.694 58.200 0.010 0.000 0.950 140 S CB -0.068 63.132 63.200 -0.001 0.000 0.784 140 S HN 0.127 nan 8.310 nan 0.000 0.504 141 N N -0.105 118.593 118.700 -0.003 0.000 2.204 141 N HA 0.267 5.007 4.740 0.000 0.000 0.219 141 N C -0.871 174.614 175.510 -0.041 0.000 1.151 141 N CA -0.351 52.682 53.050 -0.028 0.000 0.867 141 N CB 0.351 38.816 38.487 -0.037 0.000 1.043 141 N HN 0.549 nan 8.380 nan 0.000 0.516 142 Y N 1.328 121.549 120.300 -0.132 0.000 2.350 142 Y HA 0.440 4.990 4.550 0.000 0.000 0.340 142 Y C -0.837 175.032 175.900 -0.053 0.000 1.006 142 Y CA -0.389 57.616 58.100 -0.158 0.000 1.166 142 Y CB 0.408 38.756 38.460 -0.186 0.000 1.168 142 Y HN -0.254 nan 8.280 nan 0.000 0.502 143 K N 6.683 126.632 120.400 -0.753 0.000 2.482 143 K HA 0.074 4.394 4.320 0.000 0.000 0.251 143 K C -0.191 176.088 176.600 -0.535 0.000 0.936 143 K CA -0.697 55.275 56.287 -0.525 0.000 0.791 143 K CB 0.669 33.045 32.500 -0.206 0.000 1.213 143 K HN 0.840 nan 8.250 nan 0.000 0.428 144 W N 3.278 124.286 121.300 -0.487 0.000 2.342 144 W HA -0.175 4.485 4.660 0.000 0.000 0.297 144 W C -0.443 176.072 176.519 -0.006 0.000 1.213 144 W CA 2.003 59.248 57.345 -0.166 0.000 1.251 144 W CB 0.298 29.739 29.460 -0.032 0.000 1.136 144 W HN 0.718 nan 8.180 nan 0.000 0.526 145 D N 1.382 121.854 120.400 0.119 0.000 2.348 145 D HA 0.001 4.641 4.640 0.000 0.000 0.248 145 D C 0.292 176.600 176.300 0.013 0.000 1.142 145 D CA 0.163 54.209 54.000 0.076 0.000 0.904 145 D CB -0.382 40.474 40.800 0.095 0.000 0.901 145 D HN -0.103 nan 8.370 nan 0.000 0.523 146 L N 1.002 122.215 121.223 -0.017 0.000 2.464 146 L HA 0.162 4.502 4.340 0.000 0.000 0.264 146 L C 0.846 177.761 176.870 0.075 0.000 1.199 146 L CA -0.059 54.765 54.840 -0.027 0.000 0.818 146 L CB 0.796 42.770 42.059 -0.142 0.000 1.102 146 L HN 0.027 nan 8.230 nan 0.000 0.473 147 S N 0.696 116.410 115.700 0.024 0.000 2.646 147 S HA 0.335 4.805 4.470 0.000 0.000 0.276 147 S C 1.163 175.811 174.600 0.080 0.000 1.222 147 S CA -0.836 57.410 58.200 0.075 0.000 1.014 147 S CB 1.328 64.537 63.200 0.015 0.000 0.991 147 S HN 0.334 nan 8.310 nan 0.000 0.533 148 V N 1.545 121.555 119.914 0.161 0.000 2.282 148 V HA -0.226 3.894 4.120 0.000 0.000 0.249 148 V C 2.771 178.792 176.094 -0.122 0.000 1.057 148 V CA 2.539 64.870 62.300 0.051 0.000 1.032 148 V CB -1.167 30.679 31.823 0.039 0.000 0.645 148 V HN 1.068 nan 8.190 nan 0.000 0.447 149 E N -0.102 120.051 120.200 -0.078 0.000 2.038 149 E HA -0.277 4.073 4.350 0.000 0.000 0.195 149 E C 1.922 178.471 176.600 -0.085 0.000 1.000 149 E CA 1.817 58.161 56.400 -0.093 0.000 0.803 149 E CB -0.113 29.549 29.700 -0.064 0.000 0.750 149 E HN 0.642 nan 8.360 nan 0.000 0.448 150 D N 0.194 120.540 120.400 -0.089 0.000 2.097 150 D HA -0.151 4.489 4.640 0.000 0.000 0.195 150 D C 1.844 178.115 176.300 -0.049 0.000 0.989 150 D CA 1.432 55.384 54.000 -0.081 0.000 0.827 150 D CB -0.539 40.200 40.800 -0.101 0.000 0.966 150 D HN 0.309 nan 8.370 nan 0.000 0.456 151 A N 0.780 123.501 122.820 -0.164 0.000 1.917 151 A HA -0.173 4.147 4.320 0.000 0.000 0.219 151 A C 2.390 179.960 177.584 -0.024 0.000 1.182 151 A CA 1.122 53.045 52.037 -0.190 0.000 0.633 151 A CB -0.897 17.611 19.000 -0.818 0.000 0.819 151 A HN 0.221 nan 8.150 nan 0.000 0.448 152 L N -2.411 118.737 121.223 -0.123 0.000 2.012 152 L HA -0.229 4.111 4.340 0.000 0.000 0.210 152 L C 2.588 179.462 176.870 0.006 0.000 1.073 152 L CA 2.052 56.839 54.840 -0.090 0.000 0.748 152 L CB -0.679 41.270 42.059 -0.183 0.000 0.891 152 L HN 0.599 nan 8.230 nan 0.000 0.431 153 Y N 0.312 120.547 120.300 -0.108 0.000 2.097 153 Y HA -0.346 4.204 4.550 0.000 0.000 0.282 153 Y C 2.473 178.344 175.900 -0.050 0.000 1.152 153 Y CA 1.782 59.827 58.100 -0.093 0.000 1.136 153 Y CB -0.255 38.145 38.460 -0.099 0.000 0.975 153 Y HN 0.031 nan 8.280 nan 0.000 0.498 154 L N 0.532 121.859 121.223 0.174 0.000 1.997 154 L HA -0.196 4.144 4.340 0.000 0.000 0.216 154 L C 2.425 179.314 176.870 0.030 0.000 1.074 154 L CA 2.517 57.394 54.840 0.061 0.000 0.763 154 L CB -1.450 40.592 42.059 -0.027 0.000 0.890 154 L HN 0.371 nan 8.230 nan 0.000 0.434 155 G N -1.122 107.789 108.800 0.185 0.000 2.421 155 G HA2 -0.338 3.622 3.960 0.000 0.000 0.216 155 G HA3 -0.338 3.622 3.960 0.000 0.000 0.216 155 G C 1.699 176.624 174.900 0.042 0.000 1.171 155 G CA 0.847 46.084 45.100 0.228 0.000 0.775 155 G HN 0.490 nan 8.290 nan 0.000 0.543 156 K N 0.178 120.543 120.400 -0.058 0.000 2.074 156 K HA -0.191 4.129 4.320 0.000 0.000 0.209 156 K C 2.567 179.050 176.600 -0.194 0.000 1.048 156 K CA 1.576 57.772 56.287 -0.152 0.000 0.926 156 K CB -0.114 32.210 32.500 -0.292 0.000 0.713 156 K HN 0.179 nan 8.250 nan 0.000 0.444 157 R N 0.834 121.155 120.500 -0.299 0.000 2.062 157 R HA -0.002 4.338 4.340 0.000 0.000 0.231 157 R C 2.085 178.341 176.300 -0.073 0.000 1.136 157 R CA 2.221 58.171 56.100 -0.250 0.000 0.948 157 R CB -0.783 29.324 30.300 -0.322 0.000 0.845 157 R HN 0.152 nan 8.270 nan 0.000 0.430 158 S N 0.723 116.400 115.700 -0.038 0.000 2.407 158 S HA -0.143 4.327 4.470 0.000 0.000 0.235 158 S C 1.783 176.414 174.600 0.051 0.000 1.036 158 S CA 1.334 59.545 58.200 0.017 0.000 1.013 158 S CB -0.308 62.900 63.200 0.014 0.000 0.820 158 S HN 0.215 nan 8.310 nan 0.000 0.476 159 I N 0.998 121.590 120.570 0.036 0.000 2.162 159 I HA -0.063 4.107 4.170 0.000 0.000 0.238 159 I C 2.293 178.449 176.117 0.065 0.000 1.076 159 I CA 0.775 62.107 61.300 0.054 0.000 1.353 159 I CB -1.483 36.543 38.000 0.044 0.000 1.063 159 I HN 0.266 nan 8.210 nan 0.000 0.408 160 L N 1.622 122.871 121.223 0.043 0.000 2.010 160 L HA -0.276 4.064 4.340 0.000 0.000 0.219 160 L C 2.628 179.603 176.870 0.175 0.000 1.077 160 L CA 2.492 57.380 54.840 0.080 0.000 0.773 160 L CB -1.073 41.023 42.059 0.063 0.000 0.892 160 L HN 0.271 nan 8.230 nan 0.000 0.436 161 A N -0.667 122.272 122.820 0.199 0.000 1.859 161 A HA -0.254 4.066 4.320 0.000 0.000 0.218 161 A C 2.454 180.146 177.584 0.179 0.000 1.209 161 A CA 2.914 55.103 52.037 0.253 0.000 0.639 161 A CB -1.500 17.607 19.000 0.178 0.000 0.835 161 A HN 0.664 nan 8.150 nan 0.000 0.450 162 A N -0.630 122.293 122.820 0.171 0.000 1.933 162 A HA 0.166 4.486 4.320 0.000 0.000 0.218 162 A C 2.466 180.069 177.584 0.032 0.000 1.175 162 A CA 2.160 54.294 52.037 0.162 0.000 0.628 162 A CB -0.977 18.169 19.000 0.244 0.000 0.814 162 A HN 1.228 nan 8.150 nan 0.000 0.444 163 A N -1.214 121.630 122.820 0.040 0.000 2.015 163 A HA -0.114 4.206 4.320 0.000 0.000 0.219 163 A C 1.957 179.490 177.584 -0.084 0.000 1.163 163 A CA 2.017 54.043 52.037 -0.018 0.000 0.646 163 A CB -0.700 18.293 19.000 -0.011 0.000 0.806 163 A HN 0.756 nan 8.150 nan 0.000 0.448 164 H N -0.440 118.525 119.070 -0.176 0.000 2.284 164 H HA 0.033 4.589 4.556 0.000 0.000 0.304 164 H C 2.237 177.385 175.328 -0.299 0.000 1.069 164 H CA 1.790 57.673 56.048 -0.276 0.000 1.327 164 H CB 0.039 29.688 29.762 -0.187 0.000 1.387 164 H HN 0.214 nan 8.280 nan 0.000 0.498 165 R N 0.512 120.764 120.500 -0.413 0.000 2.093 165 R HA 0.014 4.354 4.340 0.000 0.000 0.224 165 R C 0.084 176.062 176.300 -0.537 0.000 1.101 165 R CA 0.647 56.354 56.100 -0.655 0.000 0.979 165 R CB -0.732 28.896 30.300 -1.119 0.000 0.877 165 R HN 0.397 nan 8.270 nan 0.000 0.441 166 D N 0.154 120.314 120.400 -0.399 0.000 2.312 166 D HA 0.208 4.848 4.640 0.000 0.000 0.252 166 D C 0.730 176.909 176.300 -0.202 0.000 1.150 166 D CA 0.053 53.968 54.000 -0.142 0.000 0.870 166 D CB 1.571 42.435 40.800 0.107 0.000 1.153 166 D HN 0.070 nan 8.370 nan 0.000 0.457 167 A N 3.805 126.438 122.820 -0.312 0.000 1.969 167 A HA -0.170 4.150 4.320 0.000 0.000 0.218 167 A C 1.098 178.489 177.584 -0.321 0.000 1.169 167 A CA 0.988 52.788 52.037 -0.396 0.000 0.635 167 A CB -0.567 18.088 19.000 -0.576 0.000 0.810 167 A HN 0.669 nan 8.150 nan 0.000 0.445 168 Y N 0.793 121.088 120.300 -0.009 0.000 2.470 168 Y HA 0.333 4.883 4.550 0.000 0.000 0.302 168 Y C 0.369 176.265 175.900 -0.006 0.000 1.194 168 Y CA -0.617 57.479 58.100 -0.007 0.000 1.271 168 Y CB -0.526 37.942 38.460 0.014 0.000 1.092 168 Y HN 0.086 nan 8.280 nan 0.000 0.513 169 S N -1.170 114.577 115.700 0.078 0.000 2.569 169 S HA 0.868 5.338 4.470 0.000 0.000 0.280 169 S C 0.222 174.823 174.600 0.000 0.000 1.111 169 S CA -0.372 57.862 58.200 0.055 0.000 0.887 169 S CB 2.451 65.695 63.200 0.074 0.000 1.095 169 S HN 0.458 nan 8.310 nan 0.000 0.476 170 G N -0.137 108.663 108.800 -0.000 0.000 2.356 170 G HA2 0.520 4.480 3.960 0.000 0.000 0.266 170 G HA3 0.520 4.480 3.960 0.000 0.000 0.266 170 G C 0.259 175.148 174.900 -0.018 0.000 1.312 170 G CA 0.363 45.446 45.100 -0.028 0.000 0.922 170 G HN 1.877 nan 8.290 nan 0.000 0.480 171 G N -0.968 107.812 108.800 -0.033 0.000 5.259 171 G HA2 0.324 4.284 3.960 0.000 0.000 0.288 171 G HA3 0.324 4.284 3.960 0.000 0.000 0.288 171 G C 0.804 175.701 174.900 -0.005 0.000 1.534 171 G CA 1.768 46.854 45.100 -0.023 0.000 1.031 171 G HN 2.933 nan 8.290 nan 0.000 0.724 172 S N -1.522 114.186 115.700 0.014 0.000 2.578 172 S HA 0.660 5.130 4.470 0.000 0.000 0.272 172 S C -1.075 173.559 174.600 0.056 0.000 1.145 172 S CA -0.046 58.175 58.200 0.035 0.000 0.835 172 S CB 2.096 65.314 63.200 0.030 0.000 1.104 172 S HN 1.526 nan 8.310 nan 0.000 0.458 173 V N 1.836 121.802 119.914 0.086 0.000 2.472 173 V HA 0.522 4.642 4.120 0.000 0.000 0.290 173 V C -0.227 175.949 176.094 0.137 0.000 1.037 173 V CA -0.665 61.699 62.300 0.106 0.000 0.908 173 V CB 1.194 33.071 31.823 0.091 0.000 0.985 173 V HN 0.935 nan 8.190 nan 0.000 0.454 174 N N 3.537 122.322 118.700 0.143 0.000 2.342 174 N HA 0.686 5.426 4.740 0.000 0.000 0.293 174 N C -1.286 174.320 175.510 0.160 0.000 1.026 174 N CA -0.581 52.566 53.050 0.162 0.000 0.857 174 N CB 1.810 40.452 38.487 0.258 0.000 1.256 174 N HN 0.541 nan 8.380 nan 0.000 0.484 175 L N 2.660 123.906 121.223 0.037 0.000 2.334 175 L HA 0.552 4.892 4.340 0.000 0.000 0.276 175 L C -1.277 175.575 176.870 -0.030 0.000 1.014 175 L CA -0.758 54.125 54.840 0.071 0.000 0.815 175 L CB 1.078 43.191 42.059 0.089 0.000 1.268 175 L HN 0.529 nan 8.230 nan 0.000 0.428 176 Y N 0.576 121.008 120.300 0.220 0.000 2.433 176 Y HA 0.301 4.851 4.550 0.000 0.000 0.337 176 Y C -0.557 175.537 175.900 0.323 0.000 1.026 176 Y CA -0.652 57.605 58.100 0.263 0.000 1.037 176 Y CB 1.832 40.344 38.460 0.086 0.000 1.245 176 Y HN 0.484 nan 8.280 nan 0.000 0.443 177 H N 3.255 122.619 119.070 0.491 0.000 2.511 177 H HA 0.680 5.236 4.556 0.000 0.000 0.328 177 H C -1.530 174.049 175.328 0.418 0.000 1.044 177 H CA -0.841 55.452 56.048 0.408 0.000 1.212 177 H CB 1.107 31.139 29.762 0.449 0.000 1.428 177 H HN 0.482 nan 8.280 nan 0.000 0.483 178 V N 5.682 125.840 119.914 0.405 0.000 2.394 178 V HA 0.205 4.325 4.120 0.000 0.000 0.282 178 V C 0.627 176.800 176.094 0.131 0.000 1.031 178 V CA -0.362 62.111 62.300 0.288 0.000 0.881 178 V CB 1.305 33.323 31.823 0.325 0.000 0.982 178 V HN 0.935 nan 8.190 nan 0.000 0.451 179 T N 0.373 114.973 114.554 0.075 0.000 2.807 179 T HA 0.406 4.756 4.350 0.000 0.000 0.277 179 T C 0.768 175.474 174.700 0.010 0.000 1.006 179 T CA -0.427 61.733 62.100 0.100 0.000 1.006 179 T CB 1.914 70.697 68.868 -0.143 0.000 1.274 179 T HN 0.567 nan 8.240 nan 0.000 0.569 180 E N -0.013 119.877 120.200 -0.517 0.000 2.208 180 E HA -0.036 4.314 4.350 0.000 0.000 0.193 180 E C -0.153 176.354 176.600 -0.155 0.000 0.988 180 E CA 0.573 56.556 56.400 -0.695 0.000 0.828 180 E CB 0.089 29.192 29.700 -0.996 0.000 0.763 180 E HN 0.564 nan 8.360 nan 0.000 0.478 184 W N -0.315 120.945 121.300 -0.067 0.000 2.509 184 W HA 0.810 5.470 4.660 0.000 0.000 0.351 184 W C -0.952 175.604 176.519 0.062 0.000 1.107 184 W CA -1.352 56.017 57.345 0.040 0.000 1.264 184 W CB 0.832 30.363 29.460 0.117 0.000 1.312 184 W HN 0.434 nan 8.180 nan 0.000 0.608 185 I N 2.312 123.230 120.570 0.580 0.000 2.498 185 I HA 0.174 4.344 4.170 0.000 0.000 0.290 185 I C -1.067 175.268 176.117 0.363 0.000 1.032 185 I CA -1.223 60.306 61.300 0.382 0.000 1.073 185 I CB 1.682 39.755 38.000 0.121 0.000 1.251 185 I HN 0.324 nan 8.210 nan 0.000 0.426 186 Y N 5.400 125.762 120.300 0.104 0.000 2.359 186 Y HA 0.223 4.773 4.550 0.000 0.000 0.330 186 Y C 0.315 175.988 175.900 -0.378 0.000 1.143 186 Y CA -0.008 57.944 58.100 -0.246 0.000 1.318 186 Y CB 0.365 38.709 38.460 -0.194 0.000 1.234 186 Y HN 0.446 nan 8.280 nan 0.000 0.522 187 H N 4.867 123.710 119.070 -0.378 0.000 2.534 187 H HA 0.329 4.885 4.556 0.000 0.000 0.250 187 H C 0.763 175.805 175.328 -0.476 0.000 1.256 187 H CA 0.370 56.241 56.048 -0.295 0.000 1.000 187 H CB -0.047 29.685 29.762 -0.050 0.000 1.801 187 H HN 0.963 nan 8.280 nan 0.000 0.569 188 G N 1.728 109.871 108.800 -1.096 0.000 2.829 188 G HA2 -0.257 3.703 3.960 0.000 0.000 0.628 188 G HA3 -0.257 3.703 3.960 0.000 0.000 0.628 188 G C -0.451 173.928 174.900 -0.869 0.000 1.412 188 G CA -0.469 44.009 45.100 -1.037 0.000 0.864 188 G HN 0.505 nan 8.290 nan 0.000 0.544 189 N N 0.372 118.672 118.700 -0.666 0.000 2.407 189 N HA 0.404 5.144 4.740 0.000 0.000 0.277 189 N C -1.003 174.209 175.510 -0.497 0.000 0.995 189 N CA -0.574 52.284 53.050 -0.321 0.000 0.903 189 N CB 0.786 39.224 38.487 -0.080 0.000 1.218 189 N HN 0.615 nan 8.380 nan 0.000 0.487 190 H N 1.881 120.930 119.070 -0.035 0.000 2.638 190 H HA 0.107 4.663 4.556 0.000 0.000 0.317 190 H C -0.892 174.431 175.328 -0.009 0.000 1.006 190 H CA -0.578 55.456 56.048 -0.024 0.000 1.222 190 H CB 1.283 31.024 29.762 -0.035 0.000 1.419 190 H HN 0.653 nan 8.280 nan 0.000 0.489 191 D N 2.643 123.087 120.400 0.074 0.000 2.472 191 D HA -0.046 4.594 4.640 0.000 0.000 0.248 191 D C 1.124 177.455 176.300 0.052 0.000 1.174 191 D CA -0.070 53.959 54.000 0.049 0.000 0.883 191 D CB 1.166 41.990 40.800 0.040 0.000 1.149 191 D HN 0.179 nan 8.370 nan 0.000 0.488 192 V N 4.425 124.352 119.914 0.022 0.000 2.407 192 V HA -0.145 3.975 4.120 0.000 0.000 0.248 192 V C 2.336 178.408 176.094 -0.037 0.000 1.055 192 V CA 2.120 64.415 62.300 -0.008 0.000 1.049 192 V CB -0.959 30.842 31.823 -0.037 0.000 0.662 192 V HN 0.847 nan 8.190 nan 0.000 0.455 193 G N 0.121 108.901 108.800 -0.034 0.000 2.628 193 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 193 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 193 G C 1.391 176.320 174.900 0.049 0.000 1.240 193 G CA 1.187 46.268 45.100 -0.032 0.000 0.792 193 G HN 0.573 nan 8.290 nan 0.000 0.593 194 E N -0.119 120.159 120.200 0.130 0.000 2.118 194 E HA -0.118 4.232 4.350 0.000 0.000 0.195 194 E C 2.388 179.081 176.600 0.156 0.000 0.992 194 E CA 0.838 57.356 56.400 0.196 0.000 0.804 194 E CB -0.191 29.593 29.700 0.140 0.000 0.741 194 E HN 0.337 nan 8.360 nan 0.000 0.458 195 L N 0.155 121.428 121.223 0.083 0.000 2.093 195 L HA -0.090 4.250 4.340 0.000 0.000 0.208 195 L C 2.006 178.882 176.870 0.010 0.000 1.085 195 L CA 1.388 56.256 54.840 0.045 0.000 0.755 195 L CB -0.370 41.698 42.059 0.016 0.000 0.904 195 L HN 0.065 nan 8.230 nan 0.000 0.435 196 F N -0.995 118.808 119.950 -0.244 0.000 2.102 196 F HA -0.239 4.288 4.527 0.000 0.000 0.298 196 F C 1.878 177.494 175.800 -0.306 0.000 1.105 196 F CA 1.836 59.578 58.000 -0.431 0.000 1.239 196 F CB -0.484 38.044 39.000 -0.786 0.000 0.991 196 F HN 0.122 nan 8.300 nan 0.000 0.474 197 W N 0.744 122.146 121.300 0.171 0.000 2.355 197 W HA -0.171 4.489 4.660 0.000 0.000 0.309 197 W C 2.670 179.185 176.519 -0.007 0.000 1.206 197 W CA 1.203 58.600 57.345 0.087 0.000 1.284 197 W CB -0.488 29.032 29.460 0.101 0.000 1.145 197 W HN -0.102 nan 8.180 nan 0.000 0.502 198 K N 0.491 121.029 120.400 0.230 0.000 2.002 198 K HA -0.200 4.120 4.320 0.000 0.000 0.209 198 K C 1.754 178.392 176.600 0.063 0.000 1.048 198 K CA 1.976 58.340 56.287 0.129 0.000 0.930 198 K CB -0.571 31.993 32.500 0.106 0.000 0.714 198 K HN -0.030 nan 8.250 nan 0.000 0.438 199 V N 2.077 121.994 119.914 0.006 0.000 2.287 199 V HA -0.276 3.844 4.120 0.000 0.000 0.248 199 V C 2.500 178.569 176.094 -0.043 0.000 1.053 199 V CA 2.025 64.317 62.300 -0.012 0.000 1.027 199 V CB -0.565 31.226 31.823 -0.054 0.000 0.646 199 V HN 0.433 nan 8.190 nan 0.000 0.447 200 K N 0.226 120.544 120.400 -0.137 0.000 2.001 200 K HA -0.307 4.013 4.320 0.000 0.000 0.214 200 K C 2.267 178.870 176.600 0.004 0.000 1.050 200 K CA 2.413 58.638 56.287 -0.104 0.000 0.934 200 K CB -0.245 32.157 32.500 -0.163 0.000 0.718 200 K HN 0.585 nan 8.250 nan 0.000 0.443 201 E N 0.453 120.688 120.200 0.058 0.000 2.033 201 E HA -0.243 4.107 4.350 0.000 0.000 0.199 201 E C 1.860 178.478 176.600 0.030 0.000 1.011 201 E CA 2.047 58.482 56.400 0.059 0.000 0.815 201 E CB 0.032 29.779 29.700 0.078 0.000 0.755 201 E HN 0.393 nan 8.360 nan 0.000 0.451 202 E N -0.009 120.208 120.200 0.029 0.000 2.031 202 E HA -0.221 4.130 4.350 0.000 0.000 0.193 202 E C 2.213 178.813 176.600 0.001 0.000 0.994 202 E CA 1.280 57.690 56.400 0.017 0.000 0.800 202 E CB -0.113 29.604 29.700 0.029 0.000 0.752 202 E HN 0.332 nan 8.360 nan 0.000 0.447 203 E N -0.782 119.420 120.200 0.002 0.000 2.158 203 E HA -0.087 4.263 4.350 0.000 0.000 0.191 203 E C 1.091 177.667 176.600 -0.040 0.000 0.982 203 E CA 0.755 57.144 56.400 -0.019 0.000 0.823 203 E CB 0.202 29.896 29.700 -0.010 0.000 0.766 203 E HN 0.363 nan 8.360 nan 0.000 0.468 204 G N 0.659 109.438 108.800 -0.034 0.000 2.175 204 G HA2 -0.315 3.645 3.960 0.000 0.000 0.244 204 G HA3 -0.315 3.645 3.960 0.000 0.000 0.244 204 G C 0.418 175.284 174.900 -0.058 0.000 0.982 204 G CA 0.540 45.621 45.100 -0.031 0.000 0.641 204 G HN 0.475 nan 8.290 nan 0.000 0.527 205 S N -0.723 114.905 115.700 -0.120 0.000 2.661 205 S HA 0.663 5.133 4.470 0.000 0.000 0.265 205 S C 0.674 175.184 174.600 -0.150 0.000 1.225 205 S CA 0.324 58.384 58.200 -0.234 0.000 0.986 205 S CB 0.591 63.513 63.200 -0.463 0.000 1.008 205 S HN 1.262 nan 8.310 nan 0.000 0.565 206 F N -0.596 119.262 119.950 -0.154 0.000 3.080 206 F HA -0.192 4.335 4.527 0.000 0.000 0.292 206 F C 1.176 176.957 175.800 -0.031 0.000 0.891 206 F CA 0.430 58.348 58.000 -0.136 0.000 1.086 206 F CB -2.696 36.081 39.000 -0.371 0.000 1.095 206 F HN 0.800 nan 8.300 nan 0.000 0.633 207 N N 0.627 119.385 118.700 0.097 0.000 2.149 207 N HA -0.215 4.525 4.740 0.000 0.000 0.188 207 N C 1.718 177.303 175.510 0.126 0.000 1.019 207 N CA 1.613 54.719 53.050 0.093 0.000 0.857 207 N CB -0.173 38.341 38.487 0.044 0.000 0.997 207 N HN 0.399 nan 8.380 nan 0.000 0.426 208 N N -0.246 118.536 118.700 0.136 0.000 2.272 208 N HA -0.093 4.647 4.740 0.000 0.000 0.185 208 N C -0.606 175.004 175.510 0.166 0.000 1.014 208 N CA 0.389 53.520 53.050 0.136 0.000 0.870 208 N CB -0.016 38.553 38.487 0.136 0.000 0.975 208 N HN 0.002 nan 8.380 nan 0.000 0.433 209 V N 1.438 121.490 119.914 0.229 0.000 2.614 209 V HA 0.110 4.230 4.120 0.000 0.000 0.291 209 V C 0.379 176.629 176.094 0.260 0.000 1.049 209 V CA -0.587 61.867 62.300 0.257 0.000 1.038 209 V CB 1.053 33.082 31.823 0.343 0.000 0.980 209 V HN 0.008 nan 8.190 nan 0.000 0.481 210 I N 3.861 124.574 120.570 0.239 0.000 2.365 210 I HA 0.764 4.934 4.170 0.000 0.000 0.291 210 I C 0.710 176.981 176.117 0.258 0.000 1.004 210 I CA 0.850 62.270 61.300 0.200 0.000 1.311 210 I CB 0.968 39.043 38.000 0.125 0.000 1.401 210 I HN 0.877 nan 8.210 nan 0.000 0.491 211 G N 0.000 108.903 108.800 0.171 0.000 5.446 211 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 211 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 211 G CA 0.000 45.114 45.100 0.023 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925