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 3nzw_1_Y DATA FIRST_RESID 1 DATA SEQUENCE TTTLAFRFQK GIIVAVDSRA TAGNWVASQT VKKVIEINPF LLGTMAGGAA DATA SEQUENCE DCQFWETWLG SQCRLHELRE KERISVAAAS KILSNLVYQY KGAGLSMGTM DATA SEQUENCE ICGYTEGPTI 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 0.000 174.761 174.700 0.102 0.000 1.109 1 T CA 0.000 62.157 62.100 0.095 0.000 1.349 1 T CB 0.000 68.912 68.868 0.074 0.000 0.612 2 T N 2.584 117.190 114.554 0.086 0.000 2.991 2 T HA 0.779 5.130 4.350 0.000 0.000 0.303 2 T C -0.517 174.222 174.700 0.065 0.000 1.015 2 T CA -0.841 61.307 62.100 0.080 0.000 1.007 2 T CB 1.663 70.585 68.868 0.090 0.000 1.034 2 T HN 0.910 nan 8.240 nan 0.000 0.446 3 T N 1.850 116.436 114.554 0.053 0.000 2.909 3 T HA 0.847 5.197 4.350 0.000 0.000 0.299 3 T C -0.922 173.807 174.700 0.047 0.000 1.073 3 T CA -0.981 61.155 62.100 0.059 0.000 0.999 3 T CB 1.668 70.575 68.868 0.065 0.000 1.098 3 T HN 0.622 nan 8.240 nan 0.000 0.477 4 L N -0.715 120.551 121.223 0.072 0.000 2.479 4 L HA 1.037 5.377 4.340 0.000 0.000 0.255 4 L C -1.699 175.256 176.870 0.141 0.000 1.026 4 L CA -1.328 53.568 54.840 0.093 0.000 0.842 4 L CB 1.201 43.305 42.059 0.075 0.000 1.444 4 L HN 1.290 nan 8.230 nan 0.000 0.409 5 A N 1.992 124.929 122.820 0.196 0.000 2.532 5 A HA 0.799 5.119 4.320 0.000 0.000 0.296 5 A C -1.520 176.207 177.584 0.237 0.000 1.058 5 A CA -0.350 51.777 52.037 0.151 0.000 0.729 5 A CB 1.218 20.315 19.000 0.163 0.000 1.285 5 A HN 1.139 nan 8.150 nan 0.000 0.396 6 F N -0.300 119.714 119.950 0.106 0.000 2.619 6 F HA 0.854 5.381 4.527 0.000 0.000 0.308 6 F C -0.536 175.385 175.800 0.203 0.000 1.097 6 F CA -0.961 57.087 58.000 0.081 0.000 0.953 6 F CB 1.415 40.403 39.000 -0.021 0.000 1.287 6 F HN 0.575 nan 8.300 nan 0.000 0.446 7 R N 2.369 123.114 120.500 0.408 0.000 2.457 7 R HA 0.785 5.125 4.340 0.000 0.000 0.284 7 R C -1.243 175.298 176.300 0.401 0.000 1.024 7 R CA -0.555 55.760 56.100 0.357 0.000 1.025 7 R CB 1.444 31.953 30.300 0.348 0.000 1.063 7 R HN 0.841 nan 8.270 nan 0.000 0.493 8 F N -1.446 118.221 119.950 -0.472 0.000 2.877 8 F HA 0.184 4.711 4.527 0.000 0.000 0.319 8 F C -0.884 174.067 175.800 -1.414 0.000 1.174 8 F CA -1.440 55.841 58.000 -1.197 0.000 0.903 8 F CB 0.981 39.757 39.000 -0.373 0.000 1.357 8 F HN 0.237 nan 8.300 nan 0.000 0.472 9 Q N 2.637 121.432 119.800 -1.673 0.000 2.597 9 Q HA -0.076 4.264 4.340 0.000 0.000 0.291 9 Q C 0.321 175.860 176.000 -0.768 0.000 1.304 9 Q CA 0.390 55.703 55.803 -0.818 0.000 1.015 9 Q CB 0.211 28.753 28.738 -0.327 0.000 1.354 9 Q HN 0.741 nan 8.270 nan 0.000 0.477 10 K N 1.943 122.385 120.400 0.069 0.000 2.683 10 K HA -0.198 4.122 4.320 0.000 0.000 0.195 10 K C 0.863 177.493 176.600 0.051 0.000 1.044 10 K CA 1.281 57.599 56.287 0.051 0.000 0.911 10 K CB -0.746 31.776 32.500 0.037 0.000 0.769 10 K HN 0.668 nan 8.250 nan 0.000 0.518 11 G N -0.692 107.656 108.800 -0.753 0.000 3.407 11 G HA2 0.693 4.653 3.960 0.000 0.000 0.187 11 G HA3 0.693 4.653 3.960 0.000 0.000 0.187 11 G C -0.854 174.068 174.900 0.036 0.000 1.262 11 G CA -0.764 44.256 45.100 -0.134 0.000 0.808 11 G HN 0.118 nan 8.290 nan 0.000 0.687 12 I N 0.827 121.574 120.570 0.294 0.000 2.647 12 I HA 0.420 4.590 4.170 0.000 0.000 0.295 12 I C -1.196 175.047 176.117 0.210 0.000 1.078 12 I CA -0.696 60.744 61.300 0.234 0.000 1.048 12 I CB 2.583 40.682 38.000 0.164 0.000 1.239 12 I HN 0.081 nan 8.210 nan 0.000 0.421 13 I N 5.851 126.273 120.570 -0.248 0.000 2.433 13 I HA 0.484 4.654 4.170 0.000 0.000 0.292 13 I C -0.421 175.555 176.117 -0.236 0.000 1.001 13 I CA -0.768 60.313 61.300 -0.366 0.000 1.119 13 I CB 1.855 39.245 38.000 -1.016 0.000 1.289 13 I HN 0.146 nan 8.210 nan 0.000 0.438 14 V N 5.033 124.962 119.914 0.024 0.000 2.531 14 V HA 0.827 4.947 4.120 0.000 0.000 0.301 14 V C -0.044 176.148 176.094 0.163 0.000 1.034 14 V CA -0.569 61.781 62.300 0.084 0.000 0.865 14 V CB 1.771 33.644 31.823 0.083 0.000 0.995 14 V HN 0.892 nan 8.190 nan 0.000 0.424 15 A N 4.494 127.393 122.820 0.131 0.000 2.422 15 A HA 0.976 5.296 4.320 0.000 0.000 0.302 15 A C -0.863 176.796 177.584 0.124 0.000 1.041 15 A CA -0.542 51.583 52.037 0.147 0.000 0.708 15 A CB 2.106 21.169 19.000 0.105 0.000 1.257 15 A HN 1.636 nan 8.150 nan 0.000 0.414 16 V N 0.083 120.080 119.914 0.138 0.000 3.114 16 V HA 0.809 4.929 4.120 0.000 0.000 0.308 16 V C -0.626 175.529 176.094 0.103 0.000 1.168 16 V CA -0.670 61.694 62.300 0.107 0.000 1.015 16 V CB 1.961 33.842 31.823 0.098 0.000 1.050 16 V HN 1.021 nan 8.190 nan 0.000 0.433 17 D N 1.646 122.094 120.400 0.080 0.000 2.506 17 D HA 0.410 5.050 4.640 0.000 0.000 0.272 17 D C 0.387 176.727 176.300 0.066 0.000 1.214 17 D CA 0.154 54.195 54.000 0.070 0.000 1.067 17 D CB 1.901 42.734 40.800 0.055 0.000 1.117 17 D HN 1.147 nan 8.370 nan 0.000 0.578 18 S N -1.615 114.115 115.700 0.050 0.000 2.941 18 S HA 0.167 4.637 4.470 0.000 0.000 0.251 18 S C 0.255 174.869 174.600 0.022 0.000 1.029 18 S CA -0.846 57.379 58.200 0.041 0.000 1.062 18 S CB 0.018 63.245 63.200 0.046 0.000 0.977 18 S HN 0.542 nan 8.310 nan 0.000 0.552 19 R N 1.344 121.857 120.500 0.021 0.000 2.368 19 R HA 0.755 5.095 4.340 0.000 0.000 0.302 19 R C -0.655 175.655 176.300 0.017 0.000 1.002 19 R CA -0.145 55.959 56.100 0.007 0.000 0.929 19 R CB 1.032 31.335 30.300 0.004 0.000 1.073 19 R HN 0.379 nan 8.270 nan 0.000 0.464 20 A N 2.709 125.529 122.820 -0.000 0.000 2.350 20 A HA 0.585 4.905 4.320 0.000 0.000 0.324 20 A C -0.601 176.985 177.584 0.004 0.000 1.118 20 A CA -0.602 51.442 52.037 0.012 0.000 0.783 20 A CB 1.607 20.616 19.000 0.015 0.000 1.236 20 A HN 0.857 nan 8.150 nan 0.000 0.457 21 T N -1.880 112.692 114.554 0.030 0.000 2.887 21 T HA 0.803 5.153 4.350 0.000 0.000 0.292 21 T C -0.461 174.295 174.700 0.093 0.000 1.087 21 T CA -0.178 61.953 62.100 0.052 0.000 1.009 21 T CB 1.947 70.855 68.868 0.066 0.000 1.203 21 T HN 1.895 nan 8.240 nan 0.000 0.518 22 A N 0.561 123.485 122.820 0.174 0.000 3.127 22 A HA 0.794 5.114 4.320 0.000 0.000 0.319 22 A C 0.937 178.617 177.584 0.160 0.000 1.104 22 A CA 0.181 52.322 52.037 0.173 0.000 0.802 22 A CB -0.374 18.795 19.000 0.281 0.000 1.193 22 A HN 2.295 nan 8.150 nan 0.000 0.479 23 G N 1.950 110.779 108.800 0.049 0.000 2.536 23 G HA2 -0.313 3.647 3.960 0.000 0.000 0.277 23 G HA3 -0.313 3.647 3.960 0.000 0.000 0.277 23 G C 0.593 175.579 174.900 0.143 0.000 1.155 23 G CA 0.407 45.528 45.100 0.035 0.000 0.960 23 G HN 0.670 nan 8.290 nan 0.000 0.544 24 N N 0.690 119.531 118.700 0.235 0.000 2.336 24 N HA 0.080 4.820 4.740 0.000 0.000 0.189 24 N C 0.376 176.056 175.510 0.283 0.000 1.113 24 N CA 0.394 53.629 53.050 0.307 0.000 0.858 24 N CB 0.147 38.772 38.487 0.230 0.000 0.970 24 N HN 0.557 nan 8.380 nan 0.000 0.471 25 W N 2.096 123.444 121.300 0.080 0.000 2.322 25 W HA 0.262 4.922 4.660 0.000 0.000 0.307 25 W C -0.918 175.636 176.519 0.058 0.000 1.220 25 W CA -0.460 56.916 57.345 0.052 0.000 1.210 25 W CB 0.774 30.253 29.460 0.030 0.000 1.223 25 W HN -0.389 nan 8.180 nan 0.000 0.511 26 V N 8.727 128.244 119.914 -0.661 0.000 2.387 26 V HA 0.031 4.151 4.120 0.000 0.000 0.260 26 V C 1.202 176.697 176.094 -0.999 0.000 1.054 26 V CA 0.639 62.578 62.300 -0.601 0.000 0.967 26 V CB 0.156 31.698 31.823 -0.469 0.000 1.036 26 V HN 0.789 nan 8.190 nan 0.000 0.481 27 A N 4.160 126.695 122.820 -0.475 0.000 1.930 27 A HA 0.198 4.518 4.320 0.000 0.000 0.215 27 A C 1.158 178.672 177.584 -0.117 0.000 1.176 27 A CA 1.244 53.179 52.037 -0.171 0.000 0.632 27 A CB 0.134 19.197 19.000 0.104 0.000 0.819 27 A HN 0.798 nan 8.150 nan 0.000 0.445 28 S N -2.751 112.875 115.700 -0.124 0.000 2.552 28 S HA 0.428 4.898 4.470 0.000 0.000 0.272 28 S C -0.890 173.667 174.600 -0.072 0.000 1.150 28 S CA -0.552 57.602 58.200 -0.076 0.000 0.849 28 S CB 1.117 64.307 63.200 -0.017 0.000 1.113 28 S HN 0.193 nan 8.310 nan 0.000 0.458 29 Q N 1.332 121.099 119.800 -0.056 0.000 2.189 29 Q HA 0.169 4.509 4.340 0.000 0.000 0.223 29 Q C 0.533 176.526 176.000 -0.012 0.000 0.828 29 Q CA 0.550 56.329 55.803 -0.041 0.000 0.967 29 Q CB 1.217 29.924 28.738 -0.051 0.000 1.139 29 Q HN 0.848 nan 8.270 nan 0.000 0.497 30 T N -2.640 111.910 114.554 -0.006 0.000 3.415 30 T HA 0.407 4.757 4.350 0.000 0.000 0.282 30 T C 0.121 174.829 174.700 0.014 0.000 1.007 30 T CA -0.272 61.834 62.100 0.009 0.000 0.958 30 T CB -0.013 68.859 68.868 0.007 0.000 1.171 30 T HN -0.236 nan 8.240 nan 0.000 0.500 31 V N 1.623 121.547 119.914 0.015 0.000 2.644 31 V HA 0.500 4.620 4.120 0.000 0.000 0.295 31 V C -0.065 176.043 176.094 0.023 0.000 1.053 31 V CA -0.893 61.418 62.300 0.017 0.000 0.987 31 V CB 1.420 33.253 31.823 0.017 0.000 1.006 31 V HN 0.336 nan 8.190 nan 0.000 0.472 32 K N 3.293 123.701 120.400 0.014 0.000 2.267 32 K HA 0.342 4.662 4.320 0.000 0.000 0.282 32 K C 0.430 177.034 176.600 0.006 0.000 1.078 32 K CA 0.101 56.395 56.287 0.012 0.000 0.903 32 K CB 0.529 33.021 32.500 -0.014 0.000 1.111 32 K HN 0.438 nan 8.250 nan 0.000 0.475 33 K N 1.064 121.477 120.400 0.021 0.000 2.410 33 K HA 0.160 4.480 4.320 0.000 0.000 0.200 33 K C -0.369 176.219 176.600 -0.021 0.000 1.023 33 K CA -0.012 56.282 56.287 0.011 0.000 1.149 33 K CB 0.588 33.107 32.500 0.033 0.000 0.859 33 K HN 0.168 nan 8.250 nan 0.000 0.514 34 V N 1.852 121.733 119.914 -0.056 0.000 2.540 34 V HA 0.395 4.515 4.120 0.000 0.000 0.302 34 V C -0.667 175.296 176.094 -0.218 0.000 1.035 34 V CA -0.981 61.214 62.300 -0.174 0.000 0.873 34 V CB 2.190 33.835 31.823 -0.296 0.000 0.992 34 V HN 0.133 nan 8.190 nan 0.000 0.428 35 I N 3.089 123.517 120.570 -0.236 0.000 2.474 35 I HA 0.530 4.700 4.170 0.000 0.000 0.294 35 I C -0.155 175.783 176.117 -0.298 0.000 1.005 35 I CA -0.505 60.669 61.300 -0.210 0.000 1.113 35 I CB 2.084 40.017 38.000 -0.112 0.000 1.289 35 I HN 0.701 nan 8.210 nan 0.000 0.436 36 E N 7.720 127.739 120.200 -0.302 0.000 1.936 36 E HA 0.160 4.510 4.350 0.000 0.000 0.267 36 E C 0.884 177.445 176.600 -0.065 0.000 1.076 36 E CA -0.360 55.851 56.400 -0.315 0.000 0.870 36 E CB 0.678 30.161 29.700 -0.362 0.000 1.093 36 E HN 0.533 nan 8.360 nan 0.000 0.411 37 I N 1.765 122.316 120.570 -0.033 0.000 2.208 37 I HA -0.226 3.944 4.170 0.000 0.000 0.245 37 I C 0.783 176.959 176.117 0.097 0.000 1.097 37 I CA 1.438 62.752 61.300 0.025 0.000 1.363 37 I CB -1.459 36.558 38.000 0.028 0.000 1.051 37 I HN 0.532 nan 8.210 nan 0.000 0.413 38 N N -2.339 116.480 118.700 0.199 0.000 3.227 38 N HA 0.194 4.934 4.740 0.000 0.000 0.241 38 N C -2.684 173.072 175.510 0.409 0.000 1.480 38 N CA -1.243 51.964 53.050 0.261 0.000 0.886 38 N CB 0.540 39.159 38.487 0.221 0.000 1.406 38 N HN -0.376 nan 8.380 nan 0.000 0.514 39 P HA -0.080 nan 4.420 nan 0.000 0.219 39 P C -0.261 176.751 177.300 -0.481 0.000 1.145 39 P CA 1.679 64.601 63.100 -0.296 0.000 0.813 39 P CB -0.123 31.262 31.700 -0.525 0.000 0.771 40 F N -3.434 116.630 119.950 0.191 0.000 2.772 40 F HA 0.310 4.837 4.527 0.000 0.000 0.316 40 F C 0.670 176.638 175.800 0.280 0.000 1.114 40 F CA -0.333 57.802 58.000 0.225 0.000 1.191 40 F CB 0.590 39.672 39.000 0.136 0.000 1.065 40 F HN -0.244 nan 8.300 nan 0.000 0.534 41 L N 2.404 123.893 121.223 0.444 0.000 2.406 41 L HA 0.581 4.921 4.340 0.000 0.000 0.272 41 L C -1.063 175.865 176.870 0.097 0.000 0.980 41 L CA -0.556 54.432 54.840 0.247 0.000 0.831 41 L CB 2.346 44.510 42.059 0.175 0.000 1.253 41 L HN 0.040 nan 8.230 nan 0.000 0.406 42 L N 2.716 123.942 121.223 0.005 0.000 2.333 42 L HA 0.783 5.123 4.340 0.000 0.000 0.269 42 L C 0.154 176.957 176.870 -0.111 0.000 1.010 42 L CA -0.695 54.034 54.840 -0.184 0.000 0.818 42 L CB 2.184 44.053 42.059 -0.316 0.000 1.306 42 L HN 0.616 nan 8.230 nan 0.000 0.430 43 G N -0.070 108.640 108.800 -0.151 0.000 2.643 43 G HA2 0.600 4.560 3.960 0.000 0.000 0.305 43 G HA3 0.600 4.560 3.960 0.000 0.000 0.305 43 G C -0.654 174.188 174.900 -0.097 0.000 1.387 43 G CA -0.319 44.732 45.100 -0.081 0.000 0.982 43 G HN 0.519 nan 8.290 nan 0.000 0.501 44 T N -0.529 113.995 114.554 -0.051 0.000 2.929 44 T HA 0.773 5.123 4.350 0.000 0.000 0.284 44 T C 0.080 174.773 174.700 -0.011 0.000 1.014 44 T CA -0.746 61.334 62.100 -0.034 0.000 1.051 44 T CB 1.742 70.610 68.868 0.001 0.000 1.028 44 T HN 0.355 nan 8.240 nan 0.000 0.485 45 M N 1.658 121.259 119.600 0.003 0.000 2.395 45 M HA 0.715 5.195 4.480 0.000 0.000 0.307 45 M C -0.743 175.575 176.300 0.030 0.000 1.091 45 M CA -0.829 54.481 55.300 0.016 0.000 0.919 45 M CB 2.449 35.059 32.600 0.017 0.000 1.662 45 M HN 1.020 nan 8.290 nan 0.000 0.440 46 A N 1.946 124.786 122.820 0.033 0.000 2.566 46 A HA 0.941 5.261 4.320 0.000 0.000 0.297 46 A C -0.222 177.384 177.584 0.036 0.000 1.059 46 A CA 0.137 52.199 52.037 0.042 0.000 0.691 46 A CB 1.370 20.405 19.000 0.059 0.000 1.282 46 A HN 1.241 nan 8.150 nan 0.000 0.401 47 G N 0.354 109.174 108.800 0.033 0.000 2.545 47 G HA2 0.425 4.385 3.960 0.000 0.000 0.211 47 G HA3 0.425 4.385 3.960 0.000 0.000 0.211 47 G C 0.634 175.545 174.900 0.018 0.000 1.167 47 G CA 0.082 45.197 45.100 0.024 0.000 1.151 47 G HN 2.238 nan 8.290 nan 0.000 0.581 48 G N 0.552 109.363 108.800 0.019 0.000 2.361 48 G HA2 0.618 4.578 3.960 0.000 0.000 0.260 48 G HA3 0.618 4.578 3.960 0.000 0.000 0.260 48 G C 1.227 176.144 174.900 0.028 0.000 1.261 48 G CA 1.345 46.456 45.100 0.017 0.000 0.897 48 G HN 1.877 nan 8.290 nan 0.000 0.499 49 A N 3.482 126.315 122.820 0.023 0.000 1.859 49 A HA 0.030 4.350 4.320 0.000 0.000 0.217 49 A C 2.815 180.418 177.584 0.032 0.000 1.198 49 A CA 2.673 54.726 52.037 0.028 0.000 0.629 49 A CB -0.905 18.110 19.000 0.025 0.000 0.830 49 A HN 1.306 nan 8.150 nan 0.000 0.446 50 A N -0.237 122.595 122.820 0.020 0.000 1.865 50 A HA -0.216 4.104 4.320 0.000 0.000 0.217 50 A C 1.814 179.420 177.584 0.035 0.000 1.191 50 A CA 2.051 54.095 52.037 0.012 0.000 0.623 50 A CB -0.813 18.168 19.000 -0.033 0.000 0.826 50 A HN 0.493 nan 8.150 nan 0.000 0.444 51 D N -0.295 120.132 120.400 0.044 0.000 2.106 51 D HA -0.161 4.479 4.640 0.000 0.000 0.191 51 D C 2.109 178.543 176.300 0.225 0.000 0.997 51 D CA 1.629 55.715 54.000 0.143 0.000 0.834 51 D CB -0.805 40.070 40.800 0.126 0.000 0.956 51 D HN 0.453 nan 8.370 nan 0.000 0.448 52 C N 0.434 119.817 119.300 0.138 0.000 2.442 52 C HA -0.128 4.332 4.460 0.000 0.000 0.279 52 C C 2.759 177.822 174.990 0.122 0.000 1.237 52 C CA 0.557 59.651 59.018 0.126 0.000 1.722 52 C CB -0.970 26.811 27.740 0.069 0.000 2.056 52 C HN 0.420 nan 8.230 nan 0.000 0.469 53 Q N -0.681 119.169 119.800 0.082 0.000 2.045 53 Q HA -0.252 4.088 4.340 0.000 0.000 0.206 53 Q C 2.045 178.071 176.000 0.044 0.000 0.991 53 Q CA 2.139 57.973 55.803 0.052 0.000 0.851 53 Q CB -0.362 28.400 28.738 0.040 0.000 0.911 53 Q HN 0.741 nan 8.270 nan 0.000 0.418 54 F N -0.872 119.006 119.950 -0.120 0.000 2.069 54 F HA -0.237 4.290 4.527 0.000 0.000 0.298 54 F C 1.471 177.118 175.800 -0.256 0.000 1.113 54 F CA 1.751 59.588 58.000 -0.272 0.000 1.214 54 F CB -0.304 38.390 39.000 -0.509 0.000 0.978 54 F HN 0.170 nan 8.300 nan 0.000 0.474 55 W N 0.582 121.999 121.300 0.195 0.000 2.518 55 W HA -0.018 4.642 4.660 0.000 0.000 0.273 55 W C 2.314 178.935 176.519 0.170 0.000 1.247 55 W CA 0.775 58.202 57.345 0.137 0.000 1.288 55 W CB -0.253 29.245 29.460 0.063 0.000 1.107 55 W HN 0.015 nan 8.180 nan 0.000 0.586 56 E N -0.566 119.800 120.200 0.277 0.000 2.216 56 E HA -0.105 4.245 4.350 0.000 0.000 0.192 56 E C 1.904 178.559 176.600 0.092 0.000 0.988 56 E CA 1.277 57.781 56.400 0.173 0.000 0.834 56 E CB -0.098 29.656 29.700 0.090 0.000 0.772 56 E HN 0.143 nan 8.360 nan 0.000 0.479 57 T N 0.266 114.833 114.554 0.022 0.000 2.857 57 T HA -0.155 4.195 4.350 0.000 0.000 0.266 57 T C 1.203 175.885 174.700 -0.031 0.000 1.048 57 T CA 0.913 62.982 62.100 -0.051 0.000 1.139 57 T CB -0.285 68.503 68.868 -0.132 0.000 0.874 57 T HN 0.405 nan 8.240 nan 0.000 0.455 58 W N 1.824 122.983 121.300 -0.234 0.000 2.363 58 W HA -0.053 4.607 4.660 0.000 0.000 0.296 58 W C 1.809 178.322 176.519 -0.010 0.000 1.212 58 W CA 0.423 57.667 57.345 -0.168 0.000 1.260 58 W CB -0.565 28.802 29.460 -0.156 0.000 1.131 58 W HN 0.151 nan 8.180 nan 0.000 0.530 59 L N 1.590 122.908 121.223 0.157 0.000 2.042 59 L HA 0.016 4.356 4.340 0.000 0.000 0.210 59 L C 2.413 179.172 176.870 -0.184 0.000 1.076 59 L CA 2.741 57.537 54.840 -0.073 0.000 0.749 59 L CB -1.496 40.631 42.059 0.113 0.000 0.893 59 L HN 0.119 nan 8.230 nan 0.000 0.432 60 G N -1.520 107.220 108.800 -0.099 0.000 2.446 60 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 60 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 60 G C 1.579 176.398 174.900 -0.135 0.000 1.168 60 G CA 0.954 46.000 45.100 -0.089 0.000 0.771 60 G HN 0.496 nan 8.290 nan 0.000 0.551 61 S N 0.290 115.874 115.700 -0.193 0.000 2.399 61 S HA -0.103 4.367 4.470 0.000 0.000 0.231 61 S C 2.443 176.886 174.600 -0.262 0.000 1.022 61 S CA 1.172 59.250 58.200 -0.204 0.000 0.983 61 S CB -0.147 62.921 63.200 -0.219 0.000 0.803 61 S HN 0.336 nan 8.310 nan 0.000 0.480 62 Q N 0.320 119.864 119.800 -0.428 0.000 2.123 62 Q HA 0.029 4.369 4.340 0.000 0.000 0.199 62 Q C 2.495 178.379 176.000 -0.193 0.000 0.966 62 Q CA 0.833 56.393 55.803 -0.404 0.000 0.845 62 Q CB -0.926 27.401 28.738 -0.685 0.000 0.907 62 Q HN 0.553 nan 8.270 nan 0.000 0.439 63 C N 0.598 119.802 119.300 -0.160 0.000 2.446 63 C HA -0.082 4.378 4.460 0.000 0.000 0.277 63 C C 2.794 177.786 174.990 0.003 0.000 1.275 63 C CA 0.771 59.747 59.018 -0.071 0.000 1.727 63 C CB -0.725 26.978 27.740 -0.061 0.000 2.010 63 C HN 0.442 nan 8.230 nan 0.000 0.486 64 R N 0.870 121.355 120.500 -0.026 0.000 2.096 64 R HA -0.047 4.293 4.340 0.000 0.000 0.235 64 R C 1.816 178.117 176.300 0.002 0.000 1.127 64 R CA 1.549 57.648 56.100 -0.002 0.000 0.968 64 R CB -1.012 29.275 30.300 -0.021 0.000 0.861 64 R HN 0.298 nan 8.270 nan 0.000 0.440 65 L N 0.212 121.421 121.223 -0.022 0.000 2.131 65 L HA -0.104 4.236 4.340 0.000 0.000 0.210 65 L C 2.131 179.005 176.870 0.007 0.000 1.092 65 L CA 2.167 56.995 54.840 -0.020 0.000 0.759 65 L CB -1.152 40.879 42.059 -0.046 0.000 0.903 65 L HN 0.426 nan 8.230 nan 0.000 0.435 66 H N -0.316 118.719 119.070 -0.059 0.000 2.353 66 H HA -0.143 4.413 4.556 0.000 0.000 0.300 66 H C 2.065 177.374 175.328 -0.031 0.000 1.090 66 H CA 2.056 58.078 56.048 -0.044 0.000 1.327 66 H CB 0.257 29.990 29.762 -0.049 0.000 1.383 66 H HN 0.429 nan 8.280 nan 0.000 0.508 67 E N 0.004 120.252 120.200 0.080 0.000 2.150 67 E HA -0.118 4.232 4.350 0.000 0.000 0.193 67 E C 2.223 178.802 176.600 -0.035 0.000 0.985 67 E CA 1.023 57.441 56.400 0.030 0.000 0.814 67 E CB 0.064 29.807 29.700 0.071 0.000 0.752 67 E HN 0.498 nan 8.360 nan 0.000 0.466 68 L N 0.085 121.288 121.223 -0.034 0.000 2.109 68 L HA -0.106 4.234 4.340 0.000 0.000 0.207 68 L C 2.576 179.408 176.870 -0.064 0.000 1.086 68 L CA 0.869 55.686 54.840 -0.038 0.000 0.760 68 L CB -0.111 41.933 42.059 -0.026 0.000 0.910 68 L HN -0.014 nan 8.230 nan 0.000 0.437 69 R N -0.139 120.303 120.500 -0.097 0.000 2.057 69 R HA -0.085 4.255 4.340 0.000 0.000 0.229 69 R C 1.852 178.060 176.300 -0.154 0.000 1.136 69 R CA 1.084 57.114 56.100 -0.117 0.000 0.952 69 R CB 0.121 30.345 30.300 -0.127 0.000 0.848 69 R HN 0.150 nan 8.270 nan 0.000 0.430 70 E N 0.382 120.427 120.200 -0.260 0.000 2.479 70 E HA 0.019 4.369 4.350 0.000 0.000 0.193 70 E C -0.304 176.212 176.600 -0.140 0.000 1.049 70 E CA 0.092 56.345 56.400 -0.245 0.000 0.870 70 E CB 0.450 29.880 29.700 -0.451 0.000 0.944 70 E HN 0.152 nan 8.360 nan 0.000 0.492 71 K N 1.210 121.547 120.400 -0.104 0.000 3.156 71 K HA -0.239 4.081 4.320 0.000 0.000 0.266 71 K C -0.174 176.403 176.600 -0.038 0.000 0.966 71 K CA 0.967 57.221 56.287 -0.054 0.000 0.719 71 K CB -1.065 31.410 32.500 -0.042 0.000 1.333 71 K HN 0.235 nan 8.250 nan 0.000 0.468 72 E N -0.178 120.005 120.200 -0.027 0.000 2.400 72 E HA 0.212 4.562 4.350 0.000 0.000 0.285 72 E C -1.138 175.512 176.600 0.084 0.000 1.005 72 E CA -0.918 55.489 56.400 0.013 0.000 0.816 72 E CB 1.231 30.940 29.700 0.016 0.000 1.220 72 E HN 0.242 nan 8.360 nan 0.000 0.426 73 R N 3.458 123.983 120.500 0.043 0.000 2.585 73 R HA 0.178 4.518 4.340 0.000 0.000 0.275 73 R C 0.271 176.618 176.300 0.077 0.000 1.018 73 R CA 0.098 56.224 56.100 0.043 0.000 1.072 73 R CB 0.394 30.645 30.300 -0.082 0.000 0.953 73 R HN 0.567 nan 8.270 nan 0.000 0.419 74 I N 3.111 123.706 120.570 0.041 0.000 2.696 74 I HA -0.011 4.159 4.170 0.000 0.000 0.284 74 I C 0.280 176.319 176.117 -0.130 0.000 1.129 74 I CA 0.228 61.391 61.300 -0.228 0.000 1.410 74 I CB 0.887 38.627 38.000 -0.435 0.000 1.399 74 I HN 0.819 nan 8.210 nan 0.000 0.579 75 S N 5.219 120.832 115.700 -0.146 0.000 2.614 75 S HA 0.159 4.629 4.470 0.000 0.000 0.265 75 S C 0.970 175.545 174.600 -0.042 0.000 1.303 75 S CA -0.798 57.371 58.200 -0.052 0.000 1.000 75 S CB 1.671 64.853 63.200 -0.029 0.000 0.935 75 S HN 0.524 nan 8.310 nan 0.000 0.551 76 V N 1.856 121.795 119.914 0.041 0.000 2.427 76 V HA -0.098 4.022 4.120 0.000 0.000 0.248 76 V C 2.901 178.991 176.094 -0.008 0.000 1.051 76 V CA 2.064 64.416 62.300 0.088 0.000 1.048 76 V CB -1.836 30.113 31.823 0.211 0.000 0.666 76 V HN 1.006 nan 8.190 nan 0.000 0.456 77 A N 0.387 123.201 122.820 -0.010 0.000 1.858 77 A HA -0.126 4.194 4.320 0.000 0.000 0.216 77 A C 2.431 179.822 177.584 -0.322 0.000 1.190 77 A CA 2.175 54.039 52.037 -0.289 0.000 0.617 77 A CB -0.883 18.096 19.000 -0.035 0.000 0.827 77 A HN 0.560 nan 8.150 nan 0.000 0.443 78 A N -0.462 122.246 122.820 -0.187 0.000 1.969 78 A HA 0.231 4.551 4.320 0.000 0.000 0.218 78 A C 2.446 179.915 177.584 -0.192 0.000 1.169 78 A CA 1.916 53.842 52.037 -0.184 0.000 0.635 78 A CB -0.856 18.030 19.000 -0.189 0.000 0.810 78 A HN 0.994 nan 8.150 nan 0.000 0.445 79 A N 0.424 123.134 122.820 -0.183 0.000 1.873 79 A HA -0.075 4.245 4.320 0.000 0.000 0.215 79 A C 2.529 180.037 177.584 -0.126 0.000 1.186 79 A CA 2.235 54.187 52.037 -0.141 0.000 0.616 79 A CB -1.040 17.904 19.000 -0.093 0.000 0.823 79 A HN 1.008 nan 8.150 nan 0.000 0.442 80 S N -0.373 115.217 115.700 -0.184 0.000 2.399 80 S HA -0.171 4.299 4.470 0.000 0.000 0.231 80 S C 1.865 176.345 174.600 -0.200 0.000 1.022 80 S CA 1.671 59.748 58.200 -0.205 0.000 0.983 80 S CB -0.299 62.675 63.200 -0.377 0.000 0.803 80 S HN 0.561 nan 8.310 nan 0.000 0.480 81 K N 0.131 120.395 120.400 -0.225 0.000 2.228 81 K HA 0.140 4.460 4.320 0.000 0.000 0.202 81 K C 1.813 178.374 176.600 -0.064 0.000 1.051 81 K CA 0.657 56.852 56.287 -0.154 0.000 0.960 81 K CB -0.117 32.288 32.500 -0.159 0.000 0.743 81 K HN 0.305 nan 8.250 nan 0.000 0.458 82 I N 1.253 121.796 120.570 -0.045 0.000 2.142 82 I HA -0.276 3.894 4.170 0.000 0.000 0.240 82 I C 2.263 178.459 176.117 0.132 0.000 1.078 82 I CA 1.076 62.399 61.300 0.038 0.000 1.343 82 I CB -0.946 37.046 38.000 -0.013 0.000 1.046 82 I HN 0.215 nan 8.210 nan 0.000 0.405 83 L N 0.536 121.820 121.223 0.101 0.000 2.017 83 L HA -0.196 4.145 4.340 0.000 0.000 0.208 83 L C 2.830 179.705 176.870 0.008 0.000 1.073 83 L CA 2.113 57.021 54.840 0.114 0.000 0.745 83 L CB -0.871 41.230 42.059 0.069 0.000 0.894 83 L HN 0.199 nan 8.230 nan 0.000 0.432 84 S N -0.525 115.158 115.700 -0.030 0.000 2.359 84 S HA -0.259 4.211 4.470 0.000 0.000 0.224 84 S C 1.840 176.440 174.600 0.000 0.000 1.035 84 S CA 2.122 60.294 58.200 -0.047 0.000 1.018 84 S CB -0.597 62.554 63.200 -0.082 0.000 0.876 84 S HN 0.721 nan 8.310 nan 0.000 0.448 85 N N 0.691 119.400 118.700 0.015 0.000 2.331 85 N HA 0.003 4.743 4.740 0.000 0.000 0.180 85 N C 1.800 177.355 175.510 0.076 0.000 1.019 85 N CA 0.791 53.877 53.050 0.060 0.000 0.881 85 N CB -0.134 38.381 38.487 0.047 0.000 0.972 85 N HN 0.297 nan 8.380 nan 0.000 0.435 86 L N 1.238 122.478 121.223 0.028 0.000 1.988 86 L HA -0.070 4.270 4.340 0.000 0.000 0.207 86 L C 2.040 178.823 176.870 -0.145 0.000 1.071 86 L CA 1.538 56.318 54.840 -0.099 0.000 0.744 86 L CB -0.938 40.958 42.059 -0.272 0.000 0.893 86 L HN -0.004 nan 8.230 nan 0.000 0.433 87 V N -0.276 119.519 119.914 -0.197 0.000 2.380 87 V HA -0.358 3.762 4.120 0.000 0.000 0.251 87 V C 2.422 178.510 176.094 -0.010 0.000 1.063 87 V CA 2.156 64.347 62.300 -0.181 0.000 1.055 87 V CB -0.736 30.989 31.823 -0.164 0.000 0.657 87 V HN 0.592 nan 8.190 nan 0.000 0.455 88 Y N -0.043 120.210 120.300 -0.077 0.000 2.352 88 Y HA -0.212 4.338 4.550 0.000 0.000 0.292 88 Y C 2.627 178.495 175.900 -0.054 0.000 1.136 88 Y CA 1.427 59.496 58.100 -0.052 0.000 1.227 88 Y CB 0.105 38.537 38.460 -0.047 0.000 0.991 88 Y HN 0.239 nan 8.280 nan 0.000 0.545 89 Q N -0.733 119.013 119.800 -0.090 0.000 2.170 89 Q HA -0.190 4.150 4.340 0.000 0.000 0.203 89 Q C 1.233 177.026 176.000 -0.345 0.000 0.976 89 Q CA 1.533 57.198 55.803 -0.230 0.000 0.858 89 Q CB -0.431 28.180 28.738 -0.212 0.000 0.907 89 Q HN 0.684 nan 8.270 nan 0.000 0.433 90 Y N 0.331 120.479 120.300 -0.254 0.000 2.466 90 Y HA 0.126 4.676 4.550 0.000 0.000 0.272 90 Y C 0.693 176.472 175.900 -0.201 0.000 1.169 90 Y CA -0.307 57.664 58.100 -0.216 0.000 1.285 90 Y CB 0.328 38.649 38.460 -0.232 0.000 1.078 90 Y HN -0.140 nan 8.280 nan 0.000 0.523 91 K N 0.541 120.853 120.400 -0.147 0.000 2.504 91 K HA 0.093 4.413 4.320 0.000 0.000 0.278 91 K C 1.182 177.712 176.600 -0.116 0.000 1.025 91 K CA 1.368 57.562 56.287 -0.155 0.000 1.093 91 K CB -0.184 32.132 32.500 -0.307 0.000 0.873 91 K HN 0.544 nan 8.250 nan 0.000 0.483 92 G N 2.378 111.142 108.800 -0.059 0.000 2.234 92 G HA2 -0.317 3.643 3.960 0.000 0.000 0.235 92 G HA3 -0.317 3.643 3.960 0.000 0.000 0.235 92 G C 0.727 175.615 174.900 -0.021 0.000 0.997 92 G CA 0.277 45.351 45.100 -0.044 0.000 0.623 92 G HN 0.752 nan 8.290 nan 0.000 0.514 93 A N 0.203 123.024 122.820 0.001 0.000 2.208 93 A HA 0.559 4.879 4.320 0.000 0.000 0.209 93 A C 2.493 180.091 177.584 0.024 0.000 1.161 93 A CA 2.063 54.118 52.037 0.031 0.000 0.782 93 A CB -0.445 18.621 19.000 0.110 0.000 0.816 93 A HN 2.485 nan 8.150 nan 0.000 0.477 94 G N -1.396 107.410 108.800 0.009 0.000 2.148 94 G HA2 -0.166 3.794 3.960 0.000 0.000 0.203 94 G HA3 -0.166 3.794 3.960 0.000 0.000 0.203 94 G C 0.092 174.988 174.900 -0.008 0.000 0.993 94 G CA 0.000 45.100 45.100 -0.000 0.000 0.661 94 G HN 0.360 nan 8.290 nan 0.000 0.518 95 L N 0.907 122.119 121.223 -0.017 0.000 2.483 95 L HA 0.490 4.830 4.340 0.000 0.000 0.276 95 L C 0.817 177.674 176.870 -0.022 0.000 1.213 95 L CA 0.583 55.401 54.840 -0.037 0.000 0.843 95 L CB 1.352 43.347 42.059 -0.106 0.000 1.107 95 L HN 0.227 nan 8.230 nan 0.000 0.487 96 S N 5.121 120.815 115.700 -0.009 0.000 2.789 96 S HA 0.705 5.175 4.470 0.000 0.000 0.286 96 S C -0.711 173.893 174.600 0.006 0.000 1.153 96 S CA -0.774 57.425 58.200 -0.001 0.000 1.084 96 S CB 0.402 63.603 63.200 0.002 0.000 1.036 96 S HN 0.544 nan 8.310 nan 0.000 0.484 97 M N 2.942 122.539 119.600 -0.005 0.000 2.365 97 M HA 0.601 5.081 4.480 0.000 0.000 0.288 97 M C -0.576 175.702 176.300 -0.036 0.000 1.152 97 M CA -0.862 54.434 55.300 -0.007 0.000 0.948 97 M CB 1.447 34.048 32.600 0.001 0.000 1.729 97 M HN 0.540 nan 8.290 nan 0.000 0.487 98 G N 1.321 110.110 108.800 -0.019 0.000 2.533 98 G HA2 0.613 4.574 3.960 0.000 0.000 0.310 98 G HA3 0.613 4.574 3.960 0.000 0.000 0.310 98 G C -1.325 173.539 174.900 -0.060 0.000 1.266 98 G CA -0.313 44.768 45.100 -0.030 0.000 0.967 98 G HN 0.745 nan 8.290 nan 0.000 0.493 99 T N 1.821 116.257 114.554 -0.197 0.000 2.916 99 T HA 0.727 5.077 4.350 0.000 0.000 0.292 99 T C -0.407 174.202 174.700 -0.152 0.000 1.055 99 T CA -0.508 61.513 62.100 -0.132 0.000 1.009 99 T CB 1.274 70.077 68.868 -0.108 0.000 1.118 99 T HN 0.366 nan 8.240 nan 0.000 0.497 100 M N 3.944 123.517 119.600 -0.045 0.000 2.263 100 M HA 0.496 4.976 4.480 0.000 0.000 0.295 100 M C -1.253 175.062 176.300 0.025 0.000 1.028 100 M CA -0.851 54.451 55.300 0.004 0.000 0.921 100 M CB 1.965 34.613 32.600 0.079 0.000 1.601 100 M HN 0.310 nan 8.290 nan 0.000 0.440 101 I N 3.186 123.795 120.570 0.066 0.000 2.328 101 I HA 0.357 4.527 4.170 0.000 0.000 0.287 101 I C -0.694 175.507 176.117 0.141 0.000 1.012 101 I CA -0.438 60.912 61.300 0.084 0.000 1.195 101 I CB 0.759 38.806 38.000 0.078 0.000 1.350 101 I HN 0.714 nan 8.210 nan 0.000 0.464 102 C N 4.801 124.164 119.300 0.105 0.000 2.408 102 C HA 0.984 5.444 4.460 0.000 0.000 0.321 102 C C 0.712 175.790 174.990 0.148 0.000 1.245 102 C CA -0.491 58.604 59.018 0.128 0.000 1.523 102 C CB 0.865 28.669 27.740 0.106 0.000 2.178 102 C HN 1.014 nan 8.230 nan 0.000 0.488 103 G N 0.766 109.670 108.800 0.173 0.000 2.554 103 G HA2 0.630 4.590 3.960 0.000 0.000 0.306 103 G HA3 0.630 4.590 3.960 0.000 0.000 0.306 103 G C -2.512 172.529 174.900 0.234 0.000 1.320 103 G CA -0.257 44.984 45.100 0.235 0.000 0.800 103 G HN 0.504 nan 8.290 nan 0.000 0.481 104 Y N -0.344 120.075 120.300 0.198 0.000 2.524 104 Y HA 0.664 5.214 4.550 0.000 0.000 0.347 104 Y C 0.912 176.854 175.900 0.070 0.000 1.005 104 Y CA 0.303 58.493 58.100 0.151 0.000 1.025 104 Y CB 2.523 41.099 38.460 0.193 0.000 1.275 104 Y HN 1.043 nan 8.280 nan 0.000 0.460 105 T N -1.885 112.926 114.554 0.429 0.000 3.466 105 T HA 0.151 4.501 4.350 0.000 0.000 0.129 105 T C 0.568 175.417 174.700 0.248 0.000 0.752 105 T CA 0.449 62.664 62.100 0.193 0.000 0.777 105 T CB 0.157 69.067 68.868 0.070 0.000 1.036 105 T HN 0.549 nan 8.240 nan 0.000 0.252 106 E N 1.337 121.568 120.200 0.052 0.000 4.430 106 E HA -0.228 4.122 4.350 0.000 0.000 0.225 106 E C 1.099 177.674 176.600 -0.042 0.000 0.800 106 E CA 1.756 58.170 56.400 0.024 0.000 1.238 106 E CB -1.997 27.729 29.700 0.043 0.000 1.657 106 E HN 1.515 nan 8.360 nan 0.000 0.381 107 G N 0.236 108.979 108.800 -0.094 0.000 2.693 107 G HA2 -0.226 3.734 3.960 0.000 0.000 0.226 107 G HA3 -0.226 3.734 3.960 0.000 0.000 0.226 107 G C -2.654 171.778 174.900 -0.780 0.000 1.354 107 G CA -0.439 44.423 45.100 -0.397 0.000 0.873 107 G HN 0.081 nan 8.290 nan 0.000 0.562 108 P HA 0.381 nan 4.420 nan 0.000 0.267 108 P C -0.146 177.049 177.300 -0.175 0.000 1.209 108 P CA 0.646 63.438 63.100 -0.513 0.000 0.763 108 P CB 0.871 32.430 31.700 -0.235 0.000 0.816 109 T N 4.430 118.938 114.554 -0.076 0.000 2.916 109 T HA 0.622 4.972 4.350 0.000 0.000 0.298 109 T C -0.269 174.462 174.700 0.052 0.000 1.031 109 T CA -0.346 61.749 62.100 -0.008 0.000 0.993 109 T CB 0.821 69.709 68.868 0.033 0.000 1.045 109 T HN 0.143 nan 8.240 nan 0.000 0.454 110 I N 2.675 123.251 120.570 0.010 0.000 2.466 110 I HA 0.464 4.634 4.170 0.000 0.000 0.289 110 I C -1.448 174.669 176.117 0.001 0.000 1.026 110 I CA -0.919 60.445 61.300 0.106 0.000 1.078 110 I CB 1.806 39.945 38.000 0.230 0.000 1.249 110 I HN 0.571 nan 8.210 nan 0.000 0.429 111 Y N 5.053 125.439 120.300 0.143 0.000 2.376 111 Y HA 0.361 4.911 4.550 0.000 0.000 0.340 111 Y C -0.583 175.265 175.900 -0.087 0.000 0.965 111 Y CA -0.673 57.465 58.100 0.064 0.000 1.078 111 Y CB 1.888 40.360 38.460 0.021 0.000 1.193 111 Y HN 0.427 nan 8.280 nan 0.000 0.452 112 Y N 3.539 123.660 120.300 -0.298 0.000 2.326 112 Y HA 0.688 5.239 4.550 0.000 0.000 0.337 112 Y C -1.384 174.398 175.900 -0.196 0.000 1.023 112 Y CA -0.900 56.880 58.100 -0.533 0.000 1.143 112 Y CB 0.848 38.531 38.460 -1.294 0.000 1.183 112 Y HN 0.353 nan 8.280 nan 0.000 0.485 113 V N 7.109 126.559 119.914 -0.772 0.000 2.569 113 V HA 0.324 4.444 4.120 0.000 0.000 0.301 113 V C -1.210 174.490 176.094 -0.657 0.000 1.044 113 V CA -0.709 61.259 62.300 -0.554 0.000 0.874 113 V CB 1.756 33.431 31.823 -0.246 0.000 1.002 113 V HN 0.885 nan 8.190 nan 0.000 0.424 114 D N 2.264 122.356 120.400 -0.513 0.000 2.493 114 D HA 0.345 4.985 4.640 0.000 0.000 0.239 114 D C 1.004 177.229 176.300 -0.126 0.000 1.049 114 D CA -0.094 53.725 54.000 -0.302 0.000 1.008 114 D CB 1.697 42.375 40.800 -0.204 0.000 1.398 114 D HN 0.352 nan 8.370 nan 0.000 0.513 115 S N -0.517 115.138 115.700 -0.076 0.000 2.500 115 S HA -0.156 4.314 4.470 0.000 0.000 0.239 115 S C 0.725 175.322 174.600 -0.005 0.000 0.989 115 S CA 0.677 58.848 58.200 -0.049 0.000 0.951 115 S CB -0.384 62.790 63.200 -0.044 0.000 0.759 115 S HN 0.469 nan 8.310 nan 0.000 0.523 116 D N 1.391 121.803 120.400 0.020 0.000 2.347 116 D HA 0.220 4.860 4.640 0.000 0.000 0.215 116 D C 1.597 177.962 176.300 0.107 0.000 0.976 116 D CA 0.993 55.028 54.000 0.059 0.000 0.884 116 D CB -0.183 40.660 40.800 0.072 0.000 0.915 116 D HN 0.610 nan 8.370 nan 0.000 0.526 117 G N -0.075 108.774 108.800 0.081 0.000 2.176 117 G HA2 -0.241 3.719 3.960 0.000 0.000 0.232 117 G HA3 -0.241 3.719 3.960 0.000 0.000 0.232 117 G C 0.485 175.400 174.900 0.025 0.000 0.986 117 G CA 0.155 45.323 45.100 0.113 0.000 0.643 117 G HN 0.277 nan 8.290 nan 0.000 0.522 118 T N 0.811 115.384 114.554 0.032 0.000 2.870 118 T HA 0.484 4.834 4.350 0.000 0.000 0.300 118 T C 0.376 175.084 174.700 0.013 0.000 0.989 118 T CA 0.460 62.596 62.100 0.061 0.000 1.139 118 T CB 1.235 70.207 68.868 0.174 0.000 0.920 118 T HN 0.565 nan 8.240 nan 0.000 0.537 119 R N 3.533 124.065 120.500 0.054 0.000 2.483 119 R HA 0.575 4.915 4.340 0.000 0.000 0.303 119 R C -1.715 174.697 176.300 0.187 0.000 0.987 119 R CA -0.592 55.548 56.100 0.066 0.000 0.881 119 R CB 0.588 30.890 30.300 0.004 0.000 1.177 119 R HN 0.558 nan 8.270 nan 0.000 0.451 120 L N 3.828 125.208 121.223 0.262 0.000 2.410 120 L HA 0.505 4.845 4.340 0.000 0.000 0.270 120 L C -0.611 176.434 176.870 0.292 0.000 0.983 120 L CA -0.955 54.060 54.840 0.291 0.000 0.822 120 L CB 2.265 44.514 42.059 0.316 0.000 1.285 120 L HN 0.529 nan 8.230 nan 0.000 0.409 121 K N 1.537 122.036 120.400 0.166 0.000 2.174 121 K HA 0.778 5.098 4.320 0.000 0.000 0.275 121 K C -0.212 176.478 176.600 0.150 0.000 1.015 121 K CA -0.167 56.026 56.287 -0.157 0.000 0.933 121 K CB 1.488 33.763 32.500 -0.375 0.000 1.025 121 K HN 0.787 nan 8.250 nan 0.000 0.463 122 G N 1.860 110.776 108.800 0.195 0.000 2.559 122 G HA2 0.121 4.081 3.960 0.000 0.000 0.291 122 G HA3 0.121 4.081 3.960 0.000 0.000 0.291 122 G C -0.853 174.007 174.900 -0.067 0.000 1.424 122 G CA -0.583 44.509 45.100 -0.015 0.000 0.786 122 G HN 0.599 nan 8.290 nan 0.000 0.485 123 D N -0.819 119.486 120.400 -0.157 0.000 2.301 123 D HA 0.169 4.809 4.640 0.000 0.000 0.206 123 D C 0.764 177.024 176.300 -0.065 0.000 0.979 123 D CA 1.043 55.042 54.000 -0.001 0.000 0.874 123 D CB 0.825 41.687 40.800 0.103 0.000 0.968 123 D HN 0.289 nan 8.370 nan 0.000 0.510 124 I N 0.074 120.439 120.570 -0.341 0.000 2.569 124 I HA 0.345 4.515 4.170 0.000 0.000 0.290 124 I C -1.267 174.567 176.117 -0.471 0.000 1.088 124 I CA -0.675 60.469 61.300 -0.259 0.000 1.047 124 I CB 2.138 39.973 38.000 -0.275 0.000 1.237 124 I HN -0.317 nan 8.210 nan 0.000 0.421 125 F N 4.038 124.061 119.950 0.122 0.000 2.608 125 F HA 0.506 5.033 4.527 0.000 0.000 0.309 125 F C -0.624 175.138 175.800 -0.063 0.000 1.103 125 F CA -0.602 57.457 58.000 0.098 0.000 0.954 125 F CB 2.055 41.125 39.000 0.117 0.000 1.267 125 F HN 0.302 nan 8.300 nan 0.000 0.444 126 C N 2.915 122.162 119.300 -0.088 0.000 2.397 126 C HA 0.833 5.293 4.460 0.000 0.000 0.325 126 C C -0.716 174.212 174.990 -0.104 0.000 1.201 126 C CA -0.907 57.888 59.018 -0.372 0.000 1.377 126 C CB 1.182 28.200 27.740 -1.203 0.000 2.038 126 C HN 0.544 nan 8.230 nan 0.000 0.457 127 V N 3.229 123.158 119.914 0.025 0.000 2.656 127 V HA 1.012 5.132 4.120 0.000 0.000 0.307 127 V C 0.342 176.489 176.094 0.088 0.000 1.051 127 V CA 0.464 62.831 62.300 0.112 0.000 0.893 127 V CB 1.421 33.365 31.823 0.202 0.000 0.999 127 V HN 1.393 nan 8.190 nan 0.000 0.426 128 G N 2.872 111.733 108.800 0.101 0.000 2.355 128 G HA2 0.114 4.074 3.960 0.000 0.000 0.619 128 G HA3 0.114 4.074 3.960 0.000 0.000 0.619 128 G C 0.526 175.492 174.900 0.110 0.000 1.337 128 G CA 0.086 45.245 45.100 0.097 0.000 0.993 128 G HN 1.290 nan 8.290 nan 0.000 0.599 129 S N -1.207 114.571 115.700 0.130 0.000 2.419 129 S HA 0.058 4.528 4.470 0.000 0.000 0.235 129 S C 2.155 176.889 174.600 0.223 0.000 1.019 129 S CA 2.199 60.503 58.200 0.173 0.000 0.982 129 S CB -0.120 63.215 63.200 0.227 0.000 0.789 129 S HN 2.107 nan 8.310 nan 0.000 0.490 130 G N 1.432 110.369 108.800 0.228 0.000 3.189 130 G HA2 0.165 4.125 3.960 0.000 0.000 0.225 130 G HA3 0.165 4.125 3.960 0.000 0.000 0.225 130 G C 1.282 176.315 174.900 0.222 0.000 1.159 130 G CA 0.193 45.506 45.100 0.355 0.000 0.763 130 G HN 0.738 nan 8.290 nan 0.000 0.549 131 Q N 1.038 120.891 119.800 0.089 0.000 2.096 131 Q HA -0.269 4.071 4.340 0.000 0.000 0.208 131 Q C 2.255 178.239 176.000 -0.028 0.000 0.993 131 Q CA 2.435 58.223 55.803 -0.026 0.000 0.862 131 Q CB -1.424 27.314 28.738 0.001 0.000 0.915 131 Q HN 0.361 nan 8.270 nan 0.000 0.416 132 T N -1.570 112.976 114.554 -0.014 0.000 2.759 132 T HA -0.147 4.203 4.350 0.000 0.000 0.269 132 T C 1.505 176.144 174.700 -0.101 0.000 1.042 132 T CA 1.270 63.344 62.100 -0.044 0.000 1.140 132 T CB -0.533 68.162 68.868 -0.288 0.000 0.864 132 T HN 0.317 nan 8.240 nan 0.000 0.455 133 F N 2.391 122.389 119.950 0.081 0.000 2.186 133 F HA 0.271 4.798 4.527 0.000 0.000 0.299 133 F C 2.964 178.791 175.800 0.046 0.000 1.090 133 F CA 0.408 58.446 58.000 0.063 0.000 1.307 133 F CB -1.121 37.913 39.000 0.057 0.000 1.019 133 F HN 0.289 nan 8.300 nan 0.000 0.489 134 A N -0.929 121.992 122.820 0.168 0.000 1.898 134 A HA -0.183 4.137 4.320 0.000 0.000 0.216 134 A C 2.077 179.675 177.584 0.023 0.000 1.181 134 A CA 1.200 53.265 52.037 0.046 0.000 0.620 134 A CB -1.440 17.529 19.000 -0.053 0.000 0.819 134 A HN 0.447 nan 8.150 nan 0.000 0.442 135 Y N 0.107 120.414 120.300 0.012 0.000 2.207 135 Y HA -0.212 4.338 4.550 0.000 0.000 0.287 135 Y C 2.773 178.651 175.900 -0.038 0.000 1.156 135 Y CA 0.605 58.684 58.100 -0.035 0.000 1.182 135 Y CB -0.408 38.020 38.460 -0.054 0.000 0.979 135 Y HN 0.415 nan 8.280 nan 0.000 0.521 136 G N -0.614 108.278 108.800 0.153 0.000 2.446 136 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 136 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 136 G C 1.678 176.608 174.900 0.050 0.000 1.168 136 G CA 1.448 46.599 45.100 0.083 0.000 0.771 136 G HN 0.267 nan 8.290 nan 0.000 0.551 137 V N 0.484 120.425 119.914 0.046 0.000 2.302 137 V HA -0.043 4.077 4.120 0.000 0.000 0.243 137 V C 2.623 178.702 176.094 -0.025 0.000 1.036 137 V CA 1.468 63.767 62.300 -0.002 0.000 1.020 137 V CB -0.409 31.405 31.823 -0.015 0.000 0.657 137 V HN 0.341 nan 8.190 nan 0.000 0.453 138 L N 0.500 121.705 121.223 -0.030 0.000 2.012 138 L HA -0.199 4.141 4.340 0.000 0.000 0.210 138 L C 2.116 178.949 176.870 -0.061 0.000 1.073 138 L CA 2.167 56.953 54.840 -0.091 0.000 0.748 138 L CB -0.977 41.011 42.059 -0.118 0.000 0.891 138 L HN 0.307 nan 8.230 nan 0.000 0.431 139 D N -0.695 119.704 120.400 -0.002 0.000 2.144 139 D HA -0.119 4.521 4.640 0.000 0.000 0.199 139 D C 2.009 178.316 176.300 0.012 0.000 0.984 139 D CA 1.527 55.525 54.000 -0.003 0.000 0.834 139 D CB -0.083 40.715 40.800 -0.004 0.000 0.955 139 D HN 0.582 nan 8.370 nan 0.000 0.465 140 S N -0.829 114.873 115.700 0.003 0.000 2.660 140 S HA 0.143 4.613 4.470 0.000 0.000 0.227 140 S C 0.700 175.296 174.600 -0.007 0.000 0.948 140 S CA -0.290 57.909 58.200 -0.000 0.000 0.948 140 S CB -0.103 63.092 63.200 -0.007 0.000 0.779 140 S HN 0.082 nan 8.310 nan 0.000 0.487 141 N N -0.715 117.982 118.700 -0.006 0.000 1.986 141 N HA 0.203 4.943 4.740 0.000 0.000 0.227 141 N C -0.894 174.592 175.510 -0.041 0.000 1.387 141 N CA -0.426 52.607 53.050 -0.027 0.000 0.810 141 N CB 0.510 38.973 38.487 -0.040 0.000 1.140 141 N HN 0.492 nan 8.380 nan 0.000 0.504 142 Y N 1.882 122.091 120.300 -0.152 0.000 2.319 142 Y HA 0.523 5.073 4.550 0.000 0.000 0.328 142 Y C -0.651 175.204 175.900 -0.075 0.000 1.133 142 Y CA 0.093 58.078 58.100 -0.192 0.000 1.265 142 Y CB 0.555 38.860 38.460 -0.258 0.000 1.218 142 Y HN -0.260 nan 8.280 nan 0.000 0.508 143 K N 5.753 125.636 120.400 -0.860 0.000 2.498 143 K HA 0.077 4.397 4.320 0.000 0.000 0.254 143 K C -0.316 175.835 176.600 -0.750 0.000 0.933 143 K CA -0.685 55.266 56.287 -0.559 0.000 0.806 143 K CB 0.694 33.059 32.500 -0.224 0.000 1.301 143 K HN 0.840 nan 8.250 nan 0.000 0.432 144 W N 3.381 124.405 121.300 -0.459 0.000 2.392 144 W HA -0.088 4.572 4.660 0.000 0.000 0.279 144 W C -0.584 175.939 176.519 0.007 0.000 1.225 144 W CA 1.420 58.675 57.345 -0.150 0.000 1.233 144 W CB 0.507 29.982 29.460 0.026 0.000 1.122 144 W HN 0.548 nan 8.180 nan 0.000 0.561 145 D N 2.015 122.445 120.400 0.049 0.000 2.690 145 D HA 0.070 4.710 4.640 0.000 0.000 0.236 145 D C -0.089 176.223 176.300 0.020 0.000 1.218 145 D CA 0.121 54.154 54.000 0.056 0.000 0.829 145 D CB 0.033 40.901 40.800 0.113 0.000 1.009 145 D HN -0.034 nan 8.370 nan 0.000 0.482 146 L N 1.102 122.332 121.223 0.012 0.000 2.418 146 L HA 0.091 4.431 4.340 0.000 0.000 0.265 146 L C 1.114 178.071 176.870 0.145 0.000 1.143 146 L CA -0.286 54.553 54.840 -0.001 0.000 0.809 146 L CB 1.117 43.077 42.059 -0.165 0.000 1.124 146 L HN -0.033 nan 8.230 nan 0.000 0.456 147 S N 0.931 116.674 115.700 0.070 0.000 2.601 147 S HA 0.241 4.711 4.470 0.000 0.000 0.271 147 S C 1.302 175.984 174.600 0.136 0.000 1.305 147 S CA -0.820 57.445 58.200 0.109 0.000 1.022 147 S CB 1.042 64.264 63.200 0.037 0.000 0.940 147 S HN 0.336 nan 8.310 nan 0.000 0.525 148 V N 1.742 121.773 119.914 0.195 0.000 2.370 148 V HA -0.228 3.892 4.120 0.000 0.000 0.252 148 V C 2.750 178.790 176.094 -0.091 0.000 1.068 148 V CA 2.499 64.857 62.300 0.096 0.000 1.061 148 V CB -1.125 30.731 31.823 0.055 0.000 0.656 148 V HN 1.049 nan 8.190 nan 0.000 0.455 149 E N -0.357 119.815 120.200 -0.047 0.000 2.047 149 E HA -0.244 4.106 4.350 0.000 0.000 0.191 149 E C 1.923 178.484 176.600 -0.065 0.000 0.987 149 E CA 1.505 57.862 56.400 -0.070 0.000 0.799 149 E CB -0.052 29.623 29.700 -0.041 0.000 0.752 149 E HN 0.604 nan 8.360 nan 0.000 0.449 150 D N -0.003 120.363 120.400 -0.056 0.000 2.117 150 D HA -0.095 4.545 4.640 0.000 0.000 0.198 150 D C 1.757 178.027 176.300 -0.050 0.000 0.982 150 D CA 1.183 55.161 54.000 -0.037 0.000 0.828 150 D CB -0.269 40.499 40.800 -0.053 0.000 0.967 150 D HN 0.245 nan 8.370 nan 0.000 0.464 151 A N 0.788 123.495 122.820 -0.190 0.000 1.877 151 A HA -0.130 4.190 4.320 0.000 0.000 0.216 151 A C 2.380 179.895 177.584 -0.114 0.000 1.186 151 A CA 0.912 52.778 52.037 -0.286 0.000 0.620 151 A CB -0.885 17.450 19.000 -1.108 0.000 0.822 151 A HN 0.210 nan 8.150 nan 0.000 0.443 152 L N -2.111 118.990 121.223 -0.203 0.000 2.079 152 L HA -0.233 4.107 4.340 0.000 0.000 0.210 152 L C 2.598 179.417 176.870 -0.086 0.000 1.081 152 L CA 1.988 56.718 54.840 -0.184 0.000 0.752 152 L CB -0.500 41.380 42.059 -0.299 0.000 0.896 152 L HN 0.667 nan 8.230 nan 0.000 0.433 153 Y N -0.173 120.041 120.300 -0.143 0.000 2.220 153 Y HA -0.256 4.294 4.550 0.000 0.000 0.291 153 Y C 2.344 178.198 175.900 -0.076 0.000 1.129 153 Y CA 1.267 59.297 58.100 -0.118 0.000 1.161 153 Y CB 0.023 38.416 38.460 -0.112 0.000 0.997 153 Y HN 0.032 nan 8.280 nan 0.000 0.522 154 L N 0.633 121.821 121.223 -0.058 0.000 1.989 154 L HA -0.072 4.268 4.340 0.000 0.000 0.211 154 L C 2.479 179.281 176.870 -0.114 0.000 1.071 154 L CA 2.415 57.181 54.840 -0.124 0.000 0.749 154 L CB -1.464 40.538 42.059 -0.094 0.000 0.890 154 L HN 0.339 nan 8.230 nan 0.000 0.431 155 G N -0.786 108.058 108.800 0.073 0.000 2.476 155 G HA2 -0.369 3.591 3.960 0.000 0.000 0.218 155 G HA3 -0.369 3.591 3.960 0.000 0.000 0.218 155 G C 1.747 176.629 174.900 -0.030 0.000 1.164 155 G CA 1.004 46.194 45.100 0.150 0.000 0.768 155 G HN 0.445 nan 8.290 nan 0.000 0.560 156 K N 0.193 120.503 120.400 -0.149 0.000 2.057 156 K HA -0.114 4.206 4.320 0.000 0.000 0.207 156 K C 2.596 179.041 176.600 -0.258 0.000 1.049 156 K CA 1.248 57.406 56.287 -0.215 0.000 0.931 156 K CB -0.095 32.207 32.500 -0.329 0.000 0.714 156 K HN 0.168 nan 8.250 nan 0.000 0.440 157 R N 0.613 120.853 120.500 -0.433 0.000 2.148 157 R HA 0.043 4.383 4.340 0.000 0.000 0.223 157 R C 1.968 178.181 176.300 -0.145 0.000 1.088 157 R CA 1.611 57.483 56.100 -0.379 0.000 0.985 157 R CB -0.394 29.536 30.300 -0.617 0.000 0.880 157 R HN 0.078 nan 8.270 nan 0.000 0.451 158 S N 0.246 115.880 115.700 -0.110 0.000 2.371 158 S HA 0.001 4.471 4.470 0.000 0.000 0.224 158 S C 1.668 176.281 174.600 0.022 0.000 1.029 158 S CA 0.970 59.153 58.200 -0.028 0.000 0.978 158 S CB -0.125 63.060 63.200 -0.026 0.000 0.833 158 S HN 0.187 nan 8.310 nan 0.000 0.466 159 I N 1.509 122.087 120.570 0.014 0.000 2.315 159 I HA -0.075 4.095 4.170 0.000 0.000 0.248 159 I C 2.196 178.345 176.117 0.053 0.000 1.117 159 I CA 0.839 62.164 61.300 0.041 0.000 1.404 159 I CB -1.270 36.755 38.000 0.040 0.000 1.071 159 I HN 0.267 nan 8.210 nan 0.000 0.419 160 L N 1.531 122.781 121.223 0.044 0.000 2.046 160 L HA -0.117 4.223 4.340 0.000 0.000 0.208 160 L C 2.603 179.591 176.870 0.197 0.000 1.077 160 L CA 2.140 57.036 54.840 0.093 0.000 0.747 160 L CB -0.882 41.234 42.059 0.095 0.000 0.896 160 L HN 0.178 nan 8.230 nan 0.000 0.432 161 A N -0.284 122.667 122.820 0.219 0.000 1.865 161 A HA -0.191 4.129 4.320 0.000 0.000 0.217 161 A C 2.478 180.169 177.584 0.179 0.000 1.191 161 A CA 2.305 54.509 52.037 0.279 0.000 0.623 161 A CB -1.370 17.729 19.000 0.164 0.000 0.826 161 A HN 0.597 nan 8.150 nan 0.000 0.444 162 A N -0.345 122.555 122.820 0.133 0.000 1.902 162 A HA 0.141 4.462 4.320 0.000 0.000 0.217 162 A C 2.503 180.061 177.584 -0.043 0.000 1.181 162 A CA 2.221 54.308 52.037 0.084 0.000 0.623 162 A CB -1.044 18.054 19.000 0.162 0.000 0.818 162 A HN 1.171 nan 8.150 nan 0.000 0.443 163 A N -1.208 121.614 122.820 0.003 0.000 1.972 163 A HA -0.158 4.162 4.320 0.000 0.000 0.219 163 A C 2.014 179.535 177.584 -0.105 0.000 1.169 163 A CA 2.142 54.152 52.037 -0.044 0.000 0.635 163 A CB -0.740 18.247 19.000 -0.020 0.000 0.810 163 A HN 0.759 nan 8.150 nan 0.000 0.446 164 H N -0.647 118.308 119.070 -0.193 0.000 2.307 164 H HA 0.072 4.628 4.556 0.000 0.000 0.303 164 H C 2.149 177.286 175.328 -0.319 0.000 1.073 164 H CA 1.671 57.553 56.048 -0.276 0.000 1.338 164 H CB 0.043 29.698 29.762 -0.179 0.000 1.389 164 H HN 0.211 nan 8.280 nan 0.000 0.503 165 R N 0.328 120.534 120.500 -0.491 0.000 2.161 165 R HA 0.034 4.374 4.340 0.000 0.000 0.213 165 R C -0.100 175.654 176.300 -0.910 0.000 1.055 165 R CA 0.467 56.074 56.100 -0.822 0.000 0.996 165 R CB -0.328 29.307 30.300 -1.108 0.000 0.901 165 R HN 0.362 nan 8.270 nan 0.000 0.456 166 D N 0.244 120.196 120.400 -0.747 0.000 2.313 166 D HA 0.228 4.868 4.640 0.000 0.000 0.239 166 D C 0.763 176.885 176.300 -0.296 0.000 1.142 166 D CA -0.120 53.657 54.000 -0.371 0.000 0.847 166 D CB 1.568 42.338 40.800 -0.051 0.000 1.082 166 D HN 0.039 nan 8.370 nan 0.000 0.480 167 A N 3.797 126.385 122.820 -0.387 0.000 2.024 167 A HA -0.198 4.122 4.320 0.000 0.000 0.220 167 A C 0.987 178.273 177.584 -0.497 0.000 1.164 167 A CA 1.163 52.892 52.037 -0.514 0.000 0.643 167 A CB -0.563 18.004 19.000 -0.721 0.000 0.806 167 A HN 0.675 nan 8.150 nan 0.000 0.451 168 Y N -0.090 120.196 120.300 -0.022 0.000 2.493 168 Y HA 0.382 4.932 4.550 0.000 0.000 0.275 168 Y C 0.634 176.530 175.900 -0.007 0.000 1.183 168 Y CA -0.543 57.553 58.100 -0.006 0.000 1.258 168 Y CB -0.143 38.332 38.460 0.025 0.000 1.108 168 Y HN 0.082 nan 8.280 nan 0.000 0.521 169 S N -0.785 114.945 115.700 0.051 0.000 2.542 169 S HA 0.859 5.329 4.470 0.000 0.000 0.293 169 S C 0.239 174.826 174.600 -0.023 0.000 1.089 169 S CA -0.223 57.998 58.200 0.036 0.000 0.961 169 S CB 2.139 65.369 63.200 0.050 0.000 1.062 169 S HN 0.498 nan 8.310 nan 0.000 0.483 170 G N 0.091 108.885 108.800 -0.010 0.000 2.368 170 G HA2 0.517 4.477 3.960 0.000 0.000 0.269 170 G HA3 0.517 4.477 3.960 0.000 0.000 0.269 170 G C 0.200 175.091 174.900 -0.016 0.000 1.291 170 G CA 0.326 45.406 45.100 -0.033 0.000 0.903 170 G HN 1.748 nan 8.290 nan 0.000 0.483 171 G N -0.784 107.998 108.800 -0.029 0.000 3.675 171 G HA2 0.306 4.266 3.960 0.000 0.000 0.275 171 G HA3 0.306 4.266 3.960 0.000 0.000 0.275 171 G C 0.765 175.671 174.900 0.009 0.000 1.648 171 G CA 1.684 46.775 45.100 -0.014 0.000 1.093 171 G HN 2.737 nan 8.290 nan 0.000 0.617 172 S N -1.310 114.410 115.700 0.033 0.000 2.651 172 S HA 0.776 5.246 4.470 0.000 0.000 0.279 172 S C -0.950 173.703 174.600 0.089 0.000 1.148 172 S CA -0.042 58.194 58.200 0.061 0.000 0.837 172 S CB 2.349 65.584 63.200 0.059 0.000 1.138 172 S HN 1.516 nan 8.310 nan 0.000 0.478 173 V N 1.517 121.511 119.914 0.133 0.000 2.459 173 V HA 0.499 4.619 4.120 0.000 0.000 0.295 173 V C -0.569 175.662 176.094 0.229 0.000 1.029 173 V CA -0.705 61.688 62.300 0.155 0.000 0.874 173 V CB 1.026 32.921 31.823 0.121 0.000 0.985 173 V HN 0.933 nan 8.190 nan 0.000 0.438 174 N N 4.080 122.916 118.700 0.226 0.000 2.446 174 N HA 0.611 5.351 4.740 0.000 0.000 0.265 174 N C -1.096 174.602 175.510 0.313 0.000 0.975 174 N CA -0.511 52.721 53.050 0.303 0.000 0.928 174 N CB 1.644 40.344 38.487 0.354 0.000 1.160 174 N HN 0.561 nan 8.380 nan 0.000 0.495 175 L N 2.805 124.155 121.223 0.211 0.000 2.334 175 L HA 0.556 4.896 4.340 0.000 0.000 0.275 175 L C -1.179 175.777 176.870 0.143 0.000 1.036 175 L CA -0.668 54.282 54.840 0.184 0.000 0.807 175 L CB 0.854 42.974 42.059 0.101 0.000 1.231 175 L HN 0.533 nan 8.230 nan 0.000 0.438 176 Y N 0.436 120.892 120.300 0.259 0.000 2.544 176 Y HA 0.371 4.921 4.550 0.000 0.000 0.342 176 Y C -0.622 175.500 175.900 0.371 0.000 1.062 176 Y CA -0.747 57.561 58.100 0.346 0.000 1.023 176 Y CB 1.821 40.420 38.460 0.233 0.000 1.308 176 Y HN 0.462 nan 8.280 nan 0.000 0.457 177 H N 1.671 121.048 119.070 0.512 0.000 2.589 177 H HA 0.775 5.331 4.556 0.000 0.000 0.351 177 H C -1.933 173.623 175.328 0.380 0.000 1.074 177 H CA -0.936 55.341 56.048 0.381 0.000 1.203 177 H CB 1.581 31.583 29.762 0.400 0.000 1.558 177 H HN 0.495 nan 8.280 nan 0.000 0.522 178 V N 5.220 125.325 119.914 0.318 0.000 2.409 178 V HA 0.271 4.391 4.120 0.000 0.000 0.291 178 V C 0.281 176.424 176.094 0.081 0.000 1.020 178 V CA -0.460 61.961 62.300 0.201 0.000 0.848 178 V CB 1.310 33.319 31.823 0.309 0.000 0.990 178 V HN 0.935 nan 8.190 nan 0.000 0.430 179 T N 0.135 114.679 114.554 -0.016 0.000 2.858 179 T HA 0.434 4.784 4.350 0.000 0.000 0.285 179 T C 0.573 175.144 174.700 -0.215 0.000 1.052 179 T CA -0.589 61.489 62.100 -0.036 0.000 1.009 179 T CB 1.885 70.628 68.868 -0.207 0.000 1.241 179 T HN 0.528 nan 8.240 nan 0.000 0.542 180 E N 0.015 119.751 120.200 -0.774 0.000 2.526 180 E HA -0.008 4.342 4.350 0.000 0.000 0.198 180 E C -0.178 176.263 176.600 -0.266 0.000 1.091 180 E CA 0.220 55.931 56.400 -1.148 0.000 0.880 180 E CB 0.089 29.037 29.700 -1.254 0.000 0.873 180 E HN 0.447 nan 8.360 nan 0.000 0.527 184 W N -0.087 121.160 121.300 -0.088 0.000 2.283 184 W HA 0.772 5.432 4.660 0.000 0.000 0.341 184 W C -0.856 175.701 176.519 0.064 0.000 1.206 184 W CA -1.074 56.309 57.345 0.063 0.000 1.294 184 W CB 0.551 30.110 29.460 0.164 0.000 1.154 184 W HN 0.314 nan 8.180 nan 0.000 0.613 185 I N 3.226 124.106 120.570 0.517 0.000 2.478 185 I HA 0.097 4.267 4.170 0.000 0.000 0.287 185 I C -0.977 175.371 176.117 0.385 0.000 1.042 185 I CA -1.091 60.388 61.300 0.297 0.000 1.067 185 I CB 1.277 39.328 38.000 0.085 0.000 1.233 185 I HN 0.405 nan 8.210 nan 0.000 0.431 186 Y N 6.004 126.406 120.300 0.171 0.000 2.425 186 Y HA 0.147 4.697 4.550 0.000 0.000 0.331 186 Y C 0.572 176.298 175.900 -0.289 0.000 1.157 186 Y CA 0.385 58.346 58.100 -0.232 0.000 1.372 186 Y CB 0.370 38.729 38.460 -0.168 0.000 1.253 186 Y HN 0.407 nan 8.280 nan 0.000 0.536 187 H N 4.582 123.320 119.070 -0.553 0.000 2.492 187 H HA 0.313 4.869 4.556 0.000 0.000 0.264 187 H C 0.707 175.713 175.328 -0.537 0.000 1.150 187 H CA 0.429 56.245 56.048 -0.386 0.000 0.962 187 H CB 0.008 29.712 29.762 -0.097 0.000 1.766 187 H HN 0.952 nan 8.280 nan 0.000 0.589 188 G N 1.586 109.594 108.800 -1.320 0.000 2.781 188 G HA2 -0.248 3.712 3.960 0.000 0.000 0.683 188 G HA3 -0.248 3.712 3.960 0.000 0.000 0.683 188 G C -0.529 173.988 174.900 -0.638 0.000 1.390 188 G CA -0.591 43.915 45.100 -0.989 0.000 0.850 188 G HN 0.444 nan 8.290 nan 0.000 0.557 189 N N 0.593 119.019 118.700 -0.455 0.000 2.444 189 N HA 0.339 5.079 4.740 0.000 0.000 0.262 189 N C -0.757 174.506 175.510 -0.412 0.000 0.974 189 N CA -0.474 52.463 53.050 -0.189 0.000 0.933 189 N CB 0.437 38.931 38.487 0.012 0.000 1.137 189 N HN 0.591 nan 8.380 nan 0.000 0.498 190 H N 1.932 121.010 119.070 0.015 0.000 2.673 190 H HA 0.091 4.647 4.556 0.000 0.000 0.293 190 H C -0.658 174.684 175.328 0.024 0.000 1.065 190 H CA -0.628 55.429 56.048 0.014 0.000 1.236 190 H CB 1.222 30.987 29.762 0.005 0.000 1.389 190 H HN 0.559 nan 8.280 nan 0.000 0.481 191 D N 3.065 123.516 120.400 0.085 0.000 2.450 191 D HA -0.052 4.588 4.640 0.000 0.000 0.247 191 D C 1.204 177.549 176.300 0.074 0.000 1.162 191 D CA 0.056 54.095 54.000 0.065 0.000 0.879 191 D CB 1.454 42.282 40.800 0.047 0.000 1.163 191 D HN 0.219 nan 8.370 nan 0.000 0.472 192 V N 4.442 124.382 119.914 0.045 0.000 2.594 192 V HA -0.148 3.972 4.120 0.000 0.000 0.253 192 V C 2.449 178.551 176.094 0.013 0.000 1.069 192 V CA 1.896 64.207 62.300 0.017 0.000 1.082 192 V CB -0.603 31.201 31.823 -0.032 0.000 0.680 192 V HN 0.764 nan 8.190 nan 0.000 0.469 193 G N -0.034 108.786 108.800 0.033 0.000 2.475 193 G HA2 -0.252 3.708 3.960 0.000 0.000 0.220 193 G HA3 -0.252 3.708 3.960 0.000 0.000 0.220 193 G C 1.465 176.480 174.900 0.192 0.000 1.125 193 G CA 1.252 46.401 45.100 0.082 0.000 0.755 193 G HN 0.599 nan 8.290 nan 0.000 0.565 194 E N -1.094 119.203 120.200 0.162 0.000 2.330 194 E HA 0.207 4.557 4.350 0.000 0.000 0.200 194 E C 2.073 178.780 176.600 0.177 0.000 0.922 194 E CA -0.391 56.136 56.400 0.211 0.000 0.935 194 E CB -0.104 29.684 29.700 0.146 0.000 0.917 194 E HN 0.222 nan 8.360 nan 0.000 0.491 195 L N 0.697 121.992 121.223 0.121 0.000 2.079 195 L HA -0.110 4.230 4.340 0.000 0.000 0.210 195 L C 1.910 178.796 176.870 0.026 0.000 1.081 195 L CA 1.553 56.445 54.840 0.087 0.000 0.752 195 L CB -0.385 41.723 42.059 0.082 0.000 0.896 195 L HN 0.146 nan 8.230 nan 0.000 0.433 196 F N -0.948 118.880 119.950 -0.203 0.000 2.051 196 F HA -0.253 4.274 4.527 0.000 0.000 0.296 196 F C 1.929 177.506 175.800 -0.371 0.000 1.122 196 F CA 2.002 59.727 58.000 -0.459 0.000 1.201 196 F CB -0.629 37.876 39.000 -0.826 0.000 0.978 196 F HN 0.111 nan 8.300 nan 0.000 0.472 197 W N 0.987 122.297 121.300 0.017 0.000 2.358 197 W HA -0.164 4.496 4.660 0.000 0.000 0.303 197 W C 2.654 179.115 176.519 -0.096 0.000 1.208 197 W CA 1.377 58.691 57.345 -0.052 0.000 1.274 197 W CB -0.506 28.995 29.460 0.070 0.000 1.138 197 W HN -0.033 nan 8.180 nan 0.000 0.515 198 K N 0.604 121.102 120.400 0.162 0.000 1.985 198 K HA -0.203 4.117 4.320 0.000 0.000 0.210 198 K C 1.773 178.393 176.600 0.034 0.000 1.047 198 K CA 2.035 58.380 56.287 0.097 0.000 0.932 198 K CB -0.622 31.936 32.500 0.096 0.000 0.716 198 K HN -0.003 nan 8.250 nan 0.000 0.439 199 V N 2.136 122.045 119.914 -0.007 0.000 2.392 199 V HA -0.259 3.861 4.120 0.000 0.000 0.249 199 V C 2.542 178.613 176.094 -0.039 0.000 1.059 199 V CA 2.038 64.343 62.300 0.009 0.000 1.051 199 V CB -0.531 31.312 31.823 0.032 0.000 0.658 199 V HN 0.442 nan 8.190 nan 0.000 0.455 200 K N 0.119 120.417 120.400 -0.171 0.000 1.985 200 K HA -0.266 4.054 4.320 0.000 0.000 0.210 200 K C 2.286 178.871 176.600 -0.025 0.000 1.047 200 K CA 2.152 58.353 56.287 -0.144 0.000 0.932 200 K CB -0.200 32.114 32.500 -0.310 0.000 0.716 200 K HN 0.600 nan 8.250 nan 0.000 0.439 201 E N 0.667 120.878 120.200 0.019 0.000 2.012 201 E HA -0.242 4.108 4.350 0.000 0.000 0.197 201 E C 1.791 178.398 176.600 0.012 0.000 1.007 201 E CA 1.781 58.203 56.400 0.036 0.000 0.816 201 E CB -0.018 29.715 29.700 0.056 0.000 0.762 201 E HN 0.369 nan 8.360 nan 0.000 0.451 202 E N -0.050 120.154 120.200 0.008 0.000 2.160 202 E HA -0.220 4.130 4.350 0.000 0.000 0.195 202 E C 2.030 178.616 176.600 -0.025 0.000 0.991 202 E CA 1.259 57.653 56.400 -0.009 0.000 0.810 202 E CB -0.022 29.672 29.700 -0.010 0.000 0.742 202 E HN 0.369 nan 8.360 nan 0.000 0.466 203 E N -0.799 119.390 120.200 -0.018 0.000 2.307 203 E HA -0.000 4.350 4.350 0.000 0.000 0.195 203 E C 1.011 177.589 176.600 -0.037 0.000 0.975 203 E CA 0.604 56.986 56.400 -0.029 0.000 0.878 203 E CB 0.430 30.126 29.700 -0.006 0.000 0.845 203 E HN 0.257 nan 8.360 nan 0.000 0.488 204 G N 1.403 110.187 108.800 -0.028 0.000 2.148 204 G HA2 -0.320 3.640 3.960 0.000 0.000 0.254 204 G HA3 -0.320 3.640 3.960 0.000 0.000 0.254 204 G C 0.347 175.224 174.900 -0.038 0.000 0.981 204 G CA 0.665 45.752 45.100 -0.021 0.000 0.670 204 G HN 0.490 nan 8.290 nan 0.000 0.528 205 S N -1.280 114.374 115.700 -0.077 0.000 2.623 205 S HA 0.727 5.197 4.470 0.000 0.000 0.278 205 S C 0.671 175.216 174.600 -0.092 0.000 1.148 205 S CA 0.140 58.243 58.200 -0.160 0.000 1.028 205 S CB 0.569 63.574 63.200 -0.325 0.000 1.145 205 S HN 1.202 nan 8.310 nan 0.000 0.523 206 F N 0.251 120.134 119.950 -0.112 0.000 3.048 206 F HA -0.163 4.364 4.527 0.000 0.000 0.269 206 F C 1.083 176.865 175.800 -0.030 0.000 0.960 206 F CA 0.537 58.472 58.000 -0.108 0.000 0.909 206 F CB -2.510 36.292 39.000 -0.331 0.000 0.837 206 F HN 0.739 nan 8.300 nan 0.000 0.768 207 N N 0.081 118.840 118.700 0.099 0.000 2.519 207 N HA -0.143 4.597 4.740 0.000 0.000 0.186 207 N C 1.638 177.221 175.510 0.122 0.000 1.062 207 N CA 1.286 54.390 53.050 0.091 0.000 0.910 207 N CB -0.053 38.459 38.487 0.042 0.000 0.958 207 N HN 0.504 nan 8.380 nan 0.000 0.445 208 N N -0.309 118.487 118.700 0.160 0.000 2.093 208 N HA -0.063 4.677 4.740 0.000 0.000 0.191 208 N C -0.416 175.197 175.510 0.172 0.000 1.062 208 N CA 0.634 53.776 53.050 0.154 0.000 0.854 208 N CB -0.506 38.082 38.487 0.169 0.000 1.043 208 N HN -0.095 nan 8.380 nan 0.000 0.438 209 V N 1.621 121.669 119.914 0.224 0.000 2.901 209 V HA -0.180 3.941 4.120 0.000 0.000 0.290 209 V C 0.511 176.747 176.094 0.237 0.000 1.326 209 V CA 0.269 62.705 62.300 0.227 0.000 1.395 209 V CB -0.524 31.459 31.823 0.267 0.000 0.849 209 V HN 0.213 nan 8.190 nan 0.000 0.504 210 I N 4.291 124.992 120.570 0.218 0.000 2.365 210 I HA 0.628 4.798 4.170 0.000 0.000 0.291 210 I C 0.786 177.071 176.117 0.280 0.000 1.004 210 I CA 0.894 62.314 61.300 0.200 0.000 1.311 210 I CB 1.179 39.255 38.000 0.127 0.000 1.401 210 I HN 0.776 nan 8.210 nan 0.000 0.491 211 G N 0.000 108.949 108.800 0.249 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 45.217 45.100 0.195 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925