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 2zcy_1_K 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 0.000 174.758 174.700 0.097 0.000 1.109 1 T CA 0.000 62.158 62.100 0.097 0.000 1.349 1 T CB 0.000 68.911 68.868 0.071 0.000 0.612 2 T N 2.560 117.160 114.554 0.077 0.000 2.991 2 T HA 0.786 5.136 4.350 0.000 0.000 0.303 2 T C -0.629 174.101 174.700 0.050 0.000 1.015 2 T CA -0.875 61.264 62.100 0.066 0.000 1.007 2 T CB 1.712 70.626 68.868 0.078 0.000 1.034 2 T HN 0.890 nan 8.240 nan 0.000 0.446 3 T N 1.837 116.411 114.554 0.033 0.000 2.952 3 T HA 0.797 5.147 4.350 0.000 0.000 0.305 3 T C -1.030 173.683 174.700 0.023 0.000 1.064 3 T CA -1.021 61.102 62.100 0.040 0.000 1.008 3 T CB 1.527 70.424 68.868 0.049 0.000 1.078 3 T HN 0.597 nan 8.240 nan 0.000 0.459 4 L N -0.286 120.967 121.223 0.049 0.000 2.424 4 L HA 1.043 5.383 4.340 0.000 0.000 0.258 4 L C -1.430 175.514 176.870 0.124 0.000 0.995 4 L CA -1.377 53.505 54.840 0.069 0.000 0.821 4 L CB 1.041 43.130 42.059 0.050 0.000 1.383 4 L HN 1.229 nan 8.230 nan 0.000 0.410 5 A N 2.603 125.528 122.820 0.175 0.000 2.488 5 A HA 0.884 5.204 4.320 0.000 0.000 0.298 5 A C -1.448 176.266 177.584 0.217 0.000 1.044 5 A CA -0.380 51.736 52.037 0.132 0.000 0.693 5 A CB 1.484 20.565 19.000 0.135 0.000 1.272 5 A HN 1.123 nan 8.150 nan 0.000 0.402 6 F N -0.379 119.605 119.950 0.058 0.000 2.619 6 F HA 0.835 5.362 4.527 0.000 0.000 0.308 6 F C -0.604 175.283 175.800 0.146 0.000 1.097 6 F CA -0.956 57.068 58.000 0.039 0.000 0.953 6 F CB 1.395 40.368 39.000 -0.044 0.000 1.287 6 F HN 0.561 nan 8.300 nan 0.000 0.446 7 R N 2.498 123.216 120.500 0.364 0.000 2.404 7 R HA 0.779 5.119 4.340 0.000 0.000 0.291 7 R C -1.230 175.325 176.300 0.425 0.000 1.025 7 R CA -0.592 55.730 56.100 0.370 0.000 0.991 7 R CB 1.424 31.959 30.300 0.391 0.000 1.053 7 R HN 0.837 nan 8.270 nan 0.000 0.479 8 F N -1.236 118.439 119.950 -0.459 0.000 2.779 8 F HA 0.221 4.748 4.527 0.000 0.000 0.316 8 F C -0.776 174.135 175.800 -1.481 0.000 1.164 8 F CA -1.560 55.716 58.000 -1.207 0.000 0.924 8 F CB 1.085 39.852 39.000 -0.388 0.000 1.348 8 F HN 0.241 nan 8.300 nan 0.000 0.467 9 Q N 2.792 121.437 119.800 -1.925 0.000 2.608 9 Q HA -0.066 4.274 4.340 0.000 0.000 0.301 9 Q C 0.143 175.671 176.000 -0.787 0.000 1.257 9 Q CA 0.264 55.512 55.803 -0.924 0.000 1.044 9 Q CB 0.389 28.861 28.738 -0.443 0.000 1.232 9 Q HN 0.739 nan 8.270 nan 0.000 0.448 10 K N 2.452 122.888 120.400 0.060 0.000 2.742 10 K HA -0.137 4.183 4.320 0.000 0.000 0.202 10 K C 0.802 177.428 176.600 0.043 0.000 0.977 10 K CA 1.081 57.395 56.287 0.045 0.000 0.926 10 K CB -0.888 31.633 32.500 0.035 0.000 0.768 10 K HN 0.660 nan 8.250 nan 0.000 0.484 11 G N -0.532 107.941 108.800 -0.545 0.000 3.341 11 G HA2 0.710 4.670 3.960 0.000 0.000 0.177 11 G HA3 0.710 4.670 3.960 0.000 0.000 0.177 11 G C -0.812 174.281 174.900 0.322 0.000 1.236 11 G CA -0.844 44.320 45.100 0.107 0.000 0.888 11 G HN 0.143 nan 8.290 nan 0.000 0.644 12 I N 0.740 121.572 120.570 0.437 0.000 2.647 12 I HA 0.400 4.570 4.170 0.000 0.000 0.295 12 I C -1.155 175.039 176.117 0.129 0.000 1.078 12 I CA -0.716 60.736 61.300 0.253 0.000 1.048 12 I CB 2.426 40.527 38.000 0.168 0.000 1.239 12 I HN 0.072 nan 8.210 nan 0.000 0.421 13 I N 5.859 126.204 120.570 -0.375 0.000 2.404 13 I HA 0.479 4.649 4.170 0.000 0.000 0.293 13 I C -0.327 175.605 176.117 -0.308 0.000 0.992 13 I CA -0.767 60.230 61.300 -0.504 0.000 1.149 13 I CB 1.867 39.153 38.000 -1.189 0.000 1.315 13 I HN 0.157 nan 8.210 nan 0.000 0.446 14 V N 5.138 125.019 119.914 -0.055 0.000 2.525 14 V HA 0.813 4.933 4.120 0.000 0.000 0.299 14 V C -0.086 176.077 176.094 0.116 0.000 1.034 14 V CA -0.580 61.740 62.300 0.034 0.000 0.863 14 V CB 1.755 33.601 31.823 0.038 0.000 0.999 14 V HN 0.888 nan 8.190 nan 0.000 0.423 15 A N 4.500 127.380 122.820 0.101 0.000 2.449 15 A HA 1.003 5.323 4.320 0.000 0.000 0.302 15 A C -0.797 176.848 177.584 0.103 0.000 1.048 15 A CA -0.518 51.592 52.037 0.121 0.000 0.708 15 A CB 2.165 21.224 19.000 0.097 0.000 1.274 15 A HN 1.656 nan 8.150 nan 0.000 0.410 16 V N -0.187 119.793 119.914 0.110 0.000 3.181 16 V HA 0.796 4.916 4.120 0.000 0.000 0.308 16 V C -0.570 175.570 176.094 0.077 0.000 1.214 16 V CA -0.508 61.843 62.300 0.084 0.000 1.053 16 V CB 1.905 33.774 31.823 0.077 0.000 1.069 16 V HN 1.050 nan 8.190 nan 0.000 0.441 17 D N 0.960 121.397 120.400 0.061 0.000 2.539 17 D HA 0.460 5.100 4.640 0.000 0.000 0.280 17 D C 0.280 176.607 176.300 0.044 0.000 1.208 17 D CA 0.177 54.208 54.000 0.050 0.000 1.088 17 D CB 1.932 42.759 40.800 0.044 0.000 1.149 17 D HN 1.228 nan 8.370 nan 0.000 0.596 18 S N -1.783 113.935 115.700 0.030 0.000 3.093 18 S HA 0.161 4.631 4.470 0.000 0.000 0.251 18 S C 0.145 174.751 174.600 0.009 0.000 0.905 18 S CA -0.816 57.398 58.200 0.023 0.000 1.124 18 S CB 0.034 63.247 63.200 0.022 0.000 1.124 18 S HN 0.554 nan 8.310 nan 0.000 0.574 19 R N 1.381 121.888 120.500 0.010 0.000 2.368 19 R HA 0.773 5.113 4.340 0.000 0.000 0.302 19 R C -0.822 175.481 176.300 0.006 0.000 1.002 19 R CA -0.179 55.920 56.100 -0.002 0.000 0.929 19 R CB 1.165 31.463 30.300 -0.002 0.000 1.073 19 R HN 0.360 nan 8.270 nan 0.000 0.464 20 A N 2.873 125.685 122.820 -0.013 0.000 2.318 20 A HA 0.499 4.819 4.320 0.000 0.000 0.317 20 A C -0.752 176.819 177.584 -0.021 0.000 1.159 20 A CA -0.666 51.368 52.037 -0.006 0.000 0.799 20 A CB 1.444 20.446 19.000 0.003 0.000 1.194 20 A HN 0.809 nan 8.150 nan 0.000 0.479 21 T N -0.698 113.852 114.554 -0.006 0.000 2.863 21 T HA 0.741 5.091 4.350 0.000 0.000 0.285 21 T C -0.354 174.365 174.700 0.031 0.000 1.009 21 T CA -0.132 61.969 62.100 0.002 0.000 0.989 21 T CB 1.840 70.715 68.868 0.010 0.000 1.004 21 T HN 1.520 nan 8.240 nan 0.000 0.455 22 A N 2.010 124.915 122.820 0.142 0.000 2.644 22 A HA 0.825 5.145 4.320 0.000 0.000 0.343 22 A C 1.177 178.847 177.584 0.143 0.000 1.324 22 A CA 0.083 52.211 52.037 0.151 0.000 0.846 22 A CB -0.721 18.435 19.000 0.259 0.000 1.128 22 A HN 2.124 nan 8.150 nan 0.000 0.484 23 G N 2.130 110.949 108.800 0.031 0.000 2.552 23 G HA2 -0.302 3.658 3.960 0.000 0.000 0.267 23 G HA3 -0.302 3.658 3.960 0.000 0.000 0.267 23 G C 0.593 175.555 174.900 0.103 0.000 1.174 23 G CA 0.421 45.544 45.100 0.039 0.000 0.955 23 G HN 0.633 nan 8.290 nan 0.000 0.546 24 N N 0.435 119.254 118.700 0.198 0.000 2.205 24 N HA 0.121 4.861 4.740 0.000 0.000 0.201 24 N C 0.340 175.999 175.510 0.248 0.000 1.128 24 N CA 0.228 53.434 53.050 0.260 0.000 0.867 24 N CB 0.247 38.857 38.487 0.206 0.000 0.996 24 N HN 0.573 nan 8.380 nan 0.000 0.503 25 W N 2.109 123.445 121.300 0.059 0.000 2.272 25 W HA 0.283 4.943 4.660 0.000 0.000 0.318 25 W C -0.981 175.564 176.519 0.043 0.000 1.255 25 W CA -0.311 57.057 57.345 0.039 0.000 1.200 25 W CB 0.781 30.252 29.460 0.020 0.000 1.170 25 W HN -0.393 nan 8.180 nan 0.000 0.549 26 V N 8.550 127.989 119.914 -0.791 0.000 2.353 26 V HA 0.103 4.223 4.120 0.000 0.000 0.264 26 V C 1.176 176.645 176.094 -1.042 0.000 1.049 26 V CA 0.398 62.297 62.300 -0.669 0.000 0.896 26 V CB 0.107 31.648 31.823 -0.470 0.000 1.025 26 V HN 0.797 nan 8.190 nan 0.000 0.475 27 A N 4.102 126.622 122.820 -0.499 0.000 1.872 27 A HA 0.147 4.467 4.320 0.000 0.000 0.214 27 A C 1.209 178.732 177.584 -0.102 0.000 1.187 27 A CA 1.354 53.309 52.037 -0.137 0.000 0.614 27 A CB 0.095 19.160 19.000 0.108 0.000 0.826 27 A HN 0.757 nan 8.150 nan 0.000 0.442 28 S N -2.699 112.935 115.700 -0.110 0.000 2.550 28 S HA 0.467 4.937 4.470 0.000 0.000 0.270 28 S C -0.772 173.785 174.600 -0.072 0.000 1.145 28 S CA -0.570 57.589 58.200 -0.069 0.000 0.852 28 S CB 1.288 64.478 63.200 -0.016 0.000 1.119 28 S HN 0.271 nan 8.310 nan 0.000 0.465 29 Q N 1.265 121.031 119.800 -0.057 0.000 2.164 29 Q HA 0.155 4.495 4.340 0.000 0.000 0.226 29 Q C 0.284 176.272 176.000 -0.019 0.000 0.813 29 Q CA 0.304 56.081 55.803 -0.044 0.000 0.978 29 Q CB 1.224 29.929 28.738 -0.055 0.000 1.149 29 Q HN 0.830 nan 8.270 nan 0.000 0.489 30 T N -2.588 111.959 114.554 -0.013 0.000 3.355 30 T HA 0.383 4.733 4.350 0.000 0.000 0.276 30 T C 0.143 174.845 174.700 0.004 0.000 1.003 30 T CA -0.266 61.833 62.100 -0.001 0.000 0.943 30 T CB -0.024 68.844 68.868 -0.000 0.000 1.158 30 T HN -0.220 nan 8.240 nan 0.000 0.513 31 V N 1.609 121.526 119.914 0.005 0.000 2.607 31 V HA 0.454 4.574 4.120 0.000 0.000 0.289 31 V C 0.045 176.147 176.094 0.012 0.000 1.053 31 V CA -0.901 61.404 62.300 0.008 0.000 0.996 31 V CB 1.165 32.994 31.823 0.010 0.000 0.995 31 V HN 0.336 nan 8.190 nan 0.000 0.476 32 K N 3.580 123.983 120.400 0.005 0.000 2.250 32 K HA 0.298 4.618 4.320 0.000 0.000 0.280 32 K C 0.634 177.234 176.600 -0.001 0.000 1.098 32 K CA 0.107 56.395 56.287 0.001 0.000 0.916 32 K CB 0.349 32.836 32.500 -0.021 0.000 1.209 32 K HN 0.450 nan 8.250 nan 0.000 0.461 33 K N 0.962 121.370 120.400 0.012 0.000 2.458 33 K HA 0.102 4.422 4.320 0.000 0.000 0.194 33 K C -0.279 176.308 176.600 -0.022 0.000 1.024 33 K CA 0.100 56.392 56.287 0.007 0.000 1.108 33 K CB 0.368 32.883 32.500 0.026 0.000 0.846 33 K HN 0.153 nan 8.250 nan 0.000 0.518 34 V N 2.691 122.571 119.914 -0.057 0.000 2.444 34 V HA 0.276 4.396 4.120 0.000 0.000 0.294 34 V C -0.362 175.609 176.094 -0.205 0.000 1.022 34 V CA -0.876 61.322 62.300 -0.170 0.000 0.850 34 V CB 1.848 33.495 31.823 -0.293 0.000 0.992 34 V HN 0.074 nan 8.190 nan 0.000 0.426 35 I N 3.649 124.103 120.570 -0.192 0.000 2.336 35 I HA 0.377 4.547 4.170 0.000 0.000 0.292 35 I C 0.523 176.505 176.117 -0.226 0.000 0.991 35 I CA -0.350 60.856 61.300 -0.157 0.000 1.227 35 I CB 1.597 39.553 38.000 -0.073 0.000 1.366 35 I HN 0.706 nan 8.210 nan 0.000 0.466 36 E N 6.044 126.113 120.200 -0.217 0.000 1.861 36 E HA 0.152 4.502 4.350 0.000 0.000 0.263 36 E C 1.018 177.622 176.600 0.007 0.000 1.137 36 E CA -0.329 55.957 56.400 -0.190 0.000 0.944 36 E CB 0.762 30.377 29.700 -0.143 0.000 1.092 36 E HN 0.396 nan 8.360 nan 0.000 0.420 37 I N 1.962 122.543 120.570 0.019 0.000 2.208 37 I HA -0.210 3.960 4.170 0.000 0.000 0.245 37 I C 0.754 176.944 176.117 0.122 0.000 1.097 37 I CA 1.388 62.723 61.300 0.057 0.000 1.363 37 I CB -1.499 36.536 38.000 0.058 0.000 1.051 37 I HN 0.536 nan 8.210 nan 0.000 0.413 38 N N -2.775 116.062 118.700 0.229 0.000 3.533 38 N HA 0.132 4.872 4.740 0.000 0.000 0.229 38 N C -2.754 172.951 175.510 0.326 0.000 1.418 38 N CA -1.019 52.178 53.050 0.246 0.000 0.880 38 N CB 0.349 38.951 38.487 0.192 0.000 1.415 38 N HN -0.380 nan 8.380 nan 0.000 0.491 39 P HA -0.074 nan 4.420 nan 0.000 0.220 39 P C -0.275 176.513 177.300 -0.853 0.000 1.144 39 P CA 1.628 64.347 63.100 -0.635 0.000 0.808 39 P CB -0.129 31.161 31.700 -0.683 0.000 0.763 40 F N -3.644 116.373 119.950 0.111 0.000 2.798 40 F HA 0.293 4.820 4.527 0.000 0.000 0.328 40 F C 0.704 176.670 175.800 0.276 0.000 1.098 40 F CA -0.222 57.888 58.000 0.183 0.000 1.172 40 F CB 0.548 39.614 39.000 0.111 0.000 1.072 40 F HN -0.271 nan 8.300 nan 0.000 0.555 41 L N 2.003 123.490 121.223 0.440 0.000 2.385 41 L HA 0.610 4.950 4.340 0.000 0.000 0.273 41 L C -0.988 175.970 176.870 0.148 0.000 0.990 41 L CA -0.576 54.429 54.840 0.275 0.000 0.821 41 L CB 2.554 44.731 42.059 0.196 0.000 1.279 41 L HN -0.054 nan 8.230 nan 0.000 0.412 42 L N 2.133 123.375 121.223 0.031 0.000 2.370 42 L HA 0.802 5.142 4.340 0.000 0.000 0.266 42 L C -0.037 176.778 176.870 -0.091 0.000 1.002 42 L CA -0.670 54.071 54.840 -0.165 0.000 0.818 42 L CB 2.351 44.200 42.059 -0.349 0.000 1.325 42 L HN 0.633 nan 8.230 nan 0.000 0.418 43 G N -0.039 108.685 108.800 -0.127 0.000 2.617 43 G HA2 0.621 4.581 3.960 0.000 0.000 0.306 43 G HA3 0.621 4.581 3.960 0.000 0.000 0.306 43 G C -0.665 174.191 174.900 -0.075 0.000 1.360 43 G CA -0.336 44.731 45.100 -0.056 0.000 0.983 43 G HN 0.511 nan 8.290 nan 0.000 0.496 44 T N -0.579 113.959 114.554 -0.026 0.000 2.943 44 T HA 0.758 5.108 4.350 0.000 0.000 0.284 44 T C 0.148 174.857 174.700 0.014 0.000 1.015 44 T CA -0.781 61.311 62.100 -0.014 0.000 1.042 44 T CB 1.658 70.537 68.868 0.018 0.000 1.055 44 T HN 0.367 nan 8.240 nan 0.000 0.500 45 M N 1.673 121.285 119.600 0.019 0.000 2.321 45 M HA 0.706 5.186 4.480 0.000 0.000 0.315 45 M C -0.692 175.634 176.300 0.042 0.000 1.052 45 M CA -0.917 54.403 55.300 0.033 0.000 0.936 45 M CB 2.264 34.881 32.600 0.029 0.000 1.639 45 M HN 0.984 nan 8.290 nan 0.000 0.433 46 A N 2.017 124.867 122.820 0.049 0.000 2.547 46 A HA 0.943 5.263 4.320 0.000 0.000 0.297 46 A C -0.103 177.509 177.584 0.047 0.000 1.056 46 A CA 0.139 52.208 52.037 0.053 0.000 0.688 46 A CB 1.447 20.489 19.000 0.070 0.000 1.282 46 A HN 1.226 nan 8.150 nan 0.000 0.400 47 G N 0.513 109.335 108.800 0.037 0.000 2.601 47 G HA2 0.395 4.355 3.960 0.000 0.000 0.224 47 G HA3 0.395 4.355 3.960 0.000 0.000 0.224 47 G C 0.626 175.535 174.900 0.016 0.000 1.171 47 G CA 0.062 45.177 45.100 0.025 0.000 1.009 47 G HN 2.238 nan 8.290 nan 0.000 0.589 48 G N 0.298 109.109 108.800 0.018 0.000 2.355 48 G HA2 0.656 4.616 3.960 0.000 0.000 0.276 48 G HA3 0.656 4.616 3.960 0.000 0.000 0.276 48 G C 1.141 176.058 174.900 0.029 0.000 1.198 48 G CA 1.320 46.429 45.100 0.015 0.000 0.876 48 G HN 1.862 nan 8.290 nan 0.000 0.478 49 A N 3.542 126.375 122.820 0.022 0.000 1.849 49 A HA 0.045 4.365 4.320 0.000 0.000 0.217 49 A C 2.847 180.454 177.584 0.039 0.000 1.202 49 A CA 2.693 54.747 52.037 0.029 0.000 0.629 49 A CB -1.017 17.997 19.000 0.022 0.000 0.834 49 A HN 1.387 nan 8.150 nan 0.000 0.447 50 A N -0.071 122.763 122.820 0.023 0.000 1.884 50 A HA -0.307 4.013 4.320 0.000 0.000 0.219 50 A C 1.800 179.412 177.584 0.048 0.000 1.197 50 A CA 2.374 54.421 52.037 0.016 0.000 0.637 50 A CB -1.012 17.968 19.000 -0.035 0.000 0.827 50 A HN 0.520 nan 8.150 nan 0.000 0.450 51 D N -0.490 119.944 120.400 0.056 0.000 2.106 51 D HA -0.155 4.485 4.640 0.000 0.000 0.191 51 D C 2.124 178.577 176.300 0.255 0.000 0.997 51 D CA 1.652 55.748 54.000 0.159 0.000 0.834 51 D CB -0.862 40.014 40.800 0.126 0.000 0.956 51 D HN 0.483 nan 8.370 nan 0.000 0.448 52 C N 0.386 119.783 119.300 0.161 0.000 2.455 52 C HA -0.135 4.325 4.460 0.000 0.000 0.281 52 C C 2.730 177.809 174.990 0.149 0.000 1.237 52 C CA 0.886 59.996 59.018 0.153 0.000 1.726 52 C CB -1.107 26.685 27.740 0.087 0.000 2.068 52 C HN 0.455 nan 8.230 nan 0.000 0.466 53 Q N -0.426 119.435 119.800 0.100 0.000 2.133 53 Q HA -0.290 4.050 4.340 0.000 0.000 0.208 53 Q C 2.010 178.050 176.000 0.067 0.000 0.991 53 Q CA 2.256 58.100 55.803 0.068 0.000 0.867 53 Q CB -0.371 28.398 28.738 0.051 0.000 0.911 53 Q HN 0.730 nan 8.270 nan 0.000 0.417 54 F N -0.771 119.132 119.950 -0.080 0.000 2.074 54 F HA -0.124 4.403 4.527 0.000 0.000 0.293 54 F C 1.476 177.164 175.800 -0.186 0.000 1.116 54 F CA 1.601 59.474 58.000 -0.212 0.000 1.212 54 F CB -0.508 38.238 39.000 -0.423 0.000 0.998 54 F HN 0.134 nan 8.300 nan 0.000 0.471 55 W N 1.012 122.447 121.300 0.226 0.000 2.425 55 W HA -0.084 4.576 4.660 0.000 0.000 0.277 55 W C 2.335 178.969 176.519 0.191 0.000 1.231 55 W CA 1.133 58.578 57.345 0.167 0.000 1.248 55 W CB -0.310 29.213 29.460 0.106 0.000 1.117 55 W HN 0.089 nan 8.180 nan 0.000 0.568 56 E N -0.705 119.669 120.200 0.290 0.000 2.158 56 E HA -0.122 4.228 4.350 0.000 0.000 0.191 56 E C 1.975 178.632 176.600 0.095 0.000 0.982 56 E CA 1.413 57.924 56.400 0.186 0.000 0.823 56 E CB -0.153 29.610 29.700 0.106 0.000 0.766 56 E HN 0.152 nan 8.360 nan 0.000 0.468 57 T N 0.346 114.909 114.554 0.014 0.000 2.737 57 T HA -0.179 4.171 4.350 0.000 0.000 0.265 57 T C 1.219 175.889 174.700 -0.051 0.000 1.038 57 T CA 1.147 63.209 62.100 -0.063 0.000 1.144 57 T CB -0.405 68.370 68.868 -0.154 0.000 0.866 57 T HN 0.412 nan 8.240 nan 0.000 0.434 58 W N 1.866 123.006 121.300 -0.267 0.000 2.325 58 W HA -0.153 4.507 4.660 0.000 0.000 0.299 58 W C 1.836 178.347 176.519 -0.014 0.000 1.215 58 W CA 0.695 57.928 57.345 -0.187 0.000 1.244 58 W CB -0.638 28.714 29.460 -0.180 0.000 1.140 58 W HN 0.162 nan 8.180 nan 0.000 0.523 59 L N 1.560 122.832 121.223 0.082 0.000 2.017 59 L HA 0.027 4.367 4.340 0.000 0.000 0.208 59 L C 2.499 179.239 176.870 -0.217 0.000 1.073 59 L CA 2.743 57.499 54.840 -0.139 0.000 0.745 59 L CB -1.571 40.542 42.059 0.091 0.000 0.894 59 L HN 0.125 nan 8.230 nan 0.000 0.432 60 G N -1.473 107.259 108.800 -0.112 0.000 2.469 60 G HA2 -0.306 3.654 3.960 0.000 0.000 0.219 60 G HA3 -0.306 3.654 3.960 0.000 0.000 0.219 60 G C 1.578 176.395 174.900 -0.139 0.000 1.150 60 G CA 1.066 46.112 45.100 -0.089 0.000 0.763 60 G HN 0.509 nan 8.290 nan 0.000 0.561 61 S N 0.362 115.937 115.700 -0.209 0.000 2.368 61 S HA -0.123 4.347 4.470 0.000 0.000 0.225 61 S C 2.443 176.884 174.600 -0.265 0.000 1.030 61 S CA 1.308 59.377 58.200 -0.218 0.000 0.999 61 S CB -0.217 62.835 63.200 -0.247 0.000 0.844 61 S HN 0.343 nan 8.310 nan 0.000 0.459 62 Q N 0.422 119.950 119.800 -0.453 0.000 2.124 62 Q HA -0.026 4.314 4.340 0.000 0.000 0.202 62 Q C 2.512 178.394 176.000 -0.197 0.000 0.977 62 Q CA 0.895 56.451 55.803 -0.411 0.000 0.850 62 Q CB -1.021 27.295 28.738 -0.703 0.000 0.901 62 Q HN 0.562 nan 8.270 nan 0.000 0.429 63 C N 0.393 119.594 119.300 -0.164 0.000 2.453 63 C HA -0.081 4.379 4.460 0.000 0.000 0.277 63 C C 2.803 177.798 174.990 0.009 0.000 1.262 63 C CA 0.759 59.740 59.018 -0.063 0.000 1.718 63 C CB -0.747 26.964 27.740 -0.048 0.000 2.031 63 C HN 0.467 nan 8.230 nan 0.000 0.480 64 R N 1.015 121.502 120.500 -0.022 0.000 2.091 64 R HA -0.087 4.253 4.340 0.000 0.000 0.238 64 R C 1.869 178.170 176.300 0.001 0.000 1.136 64 R CA 1.717 57.816 56.100 -0.002 0.000 0.959 64 R CB -0.952 29.336 30.300 -0.021 0.000 0.856 64 R HN 0.302 nan 8.270 nan 0.000 0.437 65 L N 0.104 121.316 121.223 -0.019 0.000 2.046 65 L HA -0.137 4.203 4.340 0.000 0.000 0.208 65 L C 2.265 179.143 176.870 0.013 0.000 1.077 65 L CA 2.209 57.041 54.840 -0.013 0.000 0.747 65 L CB -1.483 40.559 42.059 -0.029 0.000 0.896 65 L HN 0.417 nan 8.230 nan 0.000 0.432 66 H N 0.489 119.526 119.070 -0.055 0.000 2.319 66 H HA -0.163 4.393 4.556 0.000 0.000 0.299 66 H C 2.075 177.387 175.328 -0.028 0.000 1.092 66 H CA 2.125 58.149 56.048 -0.040 0.000 1.302 66 H CB 0.296 30.032 29.762 -0.045 0.000 1.373 66 H HN 0.404 nan 8.280 nan 0.000 0.497 67 E N 0.240 120.460 120.200 0.034 0.000 2.106 67 E HA -0.145 4.205 4.350 0.000 0.000 0.192 67 E C 2.484 179.047 176.600 -0.062 0.000 0.984 67 E CA 1.099 57.489 56.400 -0.016 0.000 0.806 67 E CB -0.115 29.614 29.700 0.049 0.000 0.750 67 E HN 0.513 nan 8.360 nan 0.000 0.458 68 L N 0.506 121.703 121.223 -0.044 0.000 2.056 68 L HA -0.164 4.177 4.340 0.000 0.000 0.207 68 L C 2.792 179.621 176.870 -0.068 0.000 1.078 68 L CA 1.065 55.879 54.840 -0.043 0.000 0.749 68 L CB -0.270 41.772 42.059 -0.028 0.000 0.901 68 L HN 0.019 nan 8.230 nan 0.000 0.433 69 R N 0.035 120.478 120.500 -0.095 0.000 2.070 69 R HA -0.129 4.211 4.340 0.000 0.000 0.232 69 R C 1.923 178.135 176.300 -0.146 0.000 1.138 69 R CA 1.365 57.398 56.100 -0.110 0.000 0.936 69 R CB -0.002 30.227 30.300 -0.119 0.000 0.839 69 R HN 0.196 nan 8.270 nan 0.000 0.429 70 E N 0.526 120.574 120.200 -0.252 0.000 2.479 70 E HA 0.012 4.362 4.350 0.000 0.000 0.193 70 E C -0.395 176.116 176.600 -0.148 0.000 1.049 70 E CA 0.090 56.346 56.400 -0.240 0.000 0.870 70 E CB 0.366 29.809 29.700 -0.429 0.000 0.944 70 E HN 0.188 nan 8.360 nan 0.000 0.492 71 K N 1.307 121.639 120.400 -0.113 0.000 3.689 71 K HA -0.232 4.088 4.320 0.000 0.000 0.276 71 K C -0.255 176.314 176.600 -0.053 0.000 0.932 71 K CA 0.924 57.172 56.287 -0.065 0.000 0.758 71 K CB -1.046 31.424 32.500 -0.049 0.000 1.500 71 K HN 0.263 nan 8.250 nan 0.000 0.448 72 E N -0.154 120.019 120.200 -0.046 0.000 2.470 72 E HA 0.122 4.472 4.350 0.000 0.000 0.287 72 E C -1.235 175.388 176.600 0.038 0.000 1.126 72 E CA -0.849 55.543 56.400 -0.014 0.000 0.902 72 E CB 1.075 30.769 29.700 -0.010 0.000 1.196 72 E HN 0.253 nan 8.360 nan 0.000 0.430 73 R N 2.424 122.938 120.500 0.025 0.000 2.590 73 R HA 0.274 4.614 4.340 0.000 0.000 0.274 73 R C 0.469 176.830 176.300 0.102 0.000 1.061 73 R CA 0.026 56.156 56.100 0.050 0.000 1.081 73 R CB 0.446 30.720 30.300 -0.044 0.000 0.984 73 R HN 0.463 nan 8.270 nan 0.000 0.448 74 I N 1.931 122.575 120.570 0.123 0.000 2.696 74 I HA -0.029 4.141 4.170 0.000 0.000 0.284 74 I C 0.337 176.437 176.117 -0.028 0.000 1.129 74 I CA 0.210 61.499 61.300 -0.018 0.000 1.410 74 I CB 0.834 38.700 38.000 -0.224 0.000 1.399 74 I HN 0.733 nan 8.210 nan 0.000 0.579 75 S N 5.231 120.898 115.700 -0.055 0.000 2.592 75 S HA 0.150 4.620 4.470 0.000 0.000 0.271 75 S C 1.060 175.661 174.600 0.002 0.000 1.326 75 S CA -0.859 57.339 58.200 -0.003 0.000 1.024 75 S CB 1.689 64.892 63.200 0.006 0.000 0.921 75 S HN 0.544 nan 8.310 nan 0.000 0.527 76 V N 2.516 122.475 119.914 0.075 0.000 2.332 76 V HA -0.234 3.886 4.120 0.000 0.000 0.248 76 V C 2.959 179.092 176.094 0.065 0.000 1.055 76 V CA 2.449 64.825 62.300 0.126 0.000 1.038 76 V CB -1.810 30.147 31.823 0.224 0.000 0.651 76 V HN 1.044 nan 8.190 nan 0.000 0.450 77 A N -0.056 122.809 122.820 0.074 0.000 1.883 77 A HA -0.163 4.157 4.320 0.000 0.000 0.217 77 A C 2.422 179.836 177.584 -0.283 0.000 1.186 77 A CA 2.362 54.290 52.037 -0.182 0.000 0.624 77 A CB -0.821 18.195 19.000 0.026 0.000 0.822 77 A HN 0.597 nan 8.150 nan 0.000 0.444 78 A N -0.365 122.358 122.820 -0.161 0.000 1.898 78 A HA 0.232 4.552 4.320 0.000 0.000 0.216 78 A C 2.516 179.989 177.584 -0.185 0.000 1.181 78 A CA 1.939 53.867 52.037 -0.181 0.000 0.620 78 A CB -1.030 17.846 19.000 -0.207 0.000 0.819 78 A HN 1.063 nan 8.150 nan 0.000 0.442 79 A N 0.523 123.249 122.820 -0.155 0.000 1.883 79 A HA -0.149 4.171 4.320 0.000 0.000 0.217 79 A C 2.545 180.067 177.584 -0.103 0.000 1.186 79 A CA 2.581 54.549 52.037 -0.115 0.000 0.624 79 A CB -1.083 17.885 19.000 -0.054 0.000 0.822 79 A HN 1.057 nan 8.150 nan 0.000 0.444 80 S N -0.531 115.077 115.700 -0.154 0.000 2.399 80 S HA -0.162 4.308 4.470 0.000 0.000 0.231 80 S C 1.881 176.361 174.600 -0.199 0.000 1.022 80 S CA 1.634 59.722 58.200 -0.187 0.000 0.983 80 S CB -0.278 62.706 63.200 -0.359 0.000 0.803 80 S HN 0.581 nan 8.310 nan 0.000 0.480 81 K N 0.331 120.595 120.400 -0.226 0.000 2.228 81 K HA 0.137 4.457 4.320 0.000 0.000 0.202 81 K C 1.858 178.417 176.600 -0.068 0.000 1.051 81 K CA 0.798 56.987 56.287 -0.162 0.000 0.960 81 K CB -0.138 32.261 32.500 -0.168 0.000 0.743 81 K HN 0.305 nan 8.250 nan 0.000 0.458 82 I N 1.241 121.784 120.570 -0.045 0.000 2.163 82 I HA -0.271 3.899 4.170 0.000 0.000 0.243 82 I C 2.244 178.452 176.117 0.152 0.000 1.085 82 I CA 1.063 62.391 61.300 0.045 0.000 1.347 82 I CB -0.959 37.034 38.000 -0.010 0.000 1.044 82 I HN 0.242 nan 8.210 nan 0.000 0.408 83 L N 0.580 121.871 121.223 0.112 0.000 2.056 83 L HA -0.164 4.176 4.340 0.000 0.000 0.207 83 L C 2.838 179.716 176.870 0.012 0.000 1.078 83 L CA 2.010 56.929 54.840 0.131 0.000 0.749 83 L CB -0.759 41.352 42.059 0.087 0.000 0.901 83 L HN 0.223 nan 8.230 nan 0.000 0.433 84 S N -0.445 115.235 115.700 -0.033 0.000 2.353 84 S HA -0.255 4.215 4.470 0.000 0.000 0.222 84 S C 1.853 176.441 174.600 -0.020 0.000 1.035 84 S CA 2.067 60.231 58.200 -0.061 0.000 1.025 84 S CB -0.620 62.517 63.200 -0.103 0.000 0.902 84 S HN 0.705 nan 8.310 nan 0.000 0.440 85 N N 0.981 119.677 118.700 -0.006 0.000 2.188 85 N HA -0.047 4.693 4.740 0.000 0.000 0.184 85 N C 1.883 177.423 175.510 0.050 0.000 1.018 85 N CA 1.082 54.151 53.050 0.031 0.000 0.858 85 N CB -0.223 38.278 38.487 0.023 0.000 0.989 85 N HN 0.310 nan 8.380 nan 0.000 0.426 86 L N 1.392 122.622 121.223 0.012 0.000 1.976 86 L HA -0.096 4.244 4.340 0.000 0.000 0.209 86 L C 2.078 178.840 176.870 -0.179 0.000 1.071 86 L CA 1.610 56.376 54.840 -0.125 0.000 0.746 86 L CB -1.011 40.873 42.059 -0.290 0.000 0.890 86 L HN 0.017 nan 8.230 nan 0.000 0.432 87 V N -0.306 119.479 119.914 -0.215 0.000 2.453 87 V HA -0.351 3.769 4.120 0.000 0.000 0.252 87 V C 2.426 178.499 176.094 -0.035 0.000 1.068 87 V CA 2.125 64.304 62.300 -0.202 0.000 1.070 87 V CB -0.703 31.013 31.823 -0.177 0.000 0.664 87 V HN 0.623 nan 8.190 nan 0.000 0.461 88 Y N -0.023 120.215 120.300 -0.104 0.000 2.352 88 Y HA -0.188 4.362 4.550 0.000 0.000 0.292 88 Y C 2.588 178.436 175.900 -0.087 0.000 1.136 88 Y CA 1.369 59.421 58.100 -0.080 0.000 1.227 88 Y CB 0.104 38.521 38.460 -0.071 0.000 0.991 88 Y HN 0.271 nan 8.280 nan 0.000 0.545 89 Q N -0.715 119.024 119.800 -0.101 0.000 2.170 89 Q HA -0.202 4.138 4.340 0.000 0.000 0.203 89 Q C 1.094 176.851 176.000 -0.405 0.000 0.976 89 Q CA 1.570 57.214 55.803 -0.265 0.000 0.858 89 Q CB -0.436 28.126 28.738 -0.294 0.000 0.907 89 Q HN 0.681 nan 8.270 nan 0.000 0.433 90 Y N 0.441 120.581 120.300 -0.266 0.000 2.468 90 Y HA 0.149 4.699 4.550 0.000 0.000 0.268 90 Y C 0.660 176.428 175.900 -0.219 0.000 1.177 90 Y CA -0.357 57.607 58.100 -0.227 0.000 1.265 90 Y CB 0.304 38.622 38.460 -0.237 0.000 1.103 90 Y HN -0.138 nan 8.280 nan 0.000 0.522 91 K N 0.741 121.032 120.400 -0.181 0.000 2.466 91 K HA 0.126 4.446 4.320 0.000 0.000 0.278 91 K C 1.172 177.687 176.600 -0.142 0.000 1.048 91 K CA 1.318 57.490 56.287 -0.191 0.000 1.088 91 K CB -0.184 32.097 32.500 -0.366 0.000 0.884 91 K HN 0.565 nan 8.250 nan 0.000 0.478 92 G N 2.507 111.261 108.800 -0.078 0.000 2.234 92 G HA2 -0.323 3.637 3.960 0.000 0.000 0.235 92 G HA3 -0.323 3.637 3.960 0.000 0.000 0.235 92 G C 0.746 175.627 174.900 -0.032 0.000 0.997 92 G CA 0.298 45.364 45.100 -0.056 0.000 0.623 92 G HN 0.756 nan 8.290 nan 0.000 0.514 93 A N -0.016 122.796 122.820 -0.013 0.000 2.169 93 A HA 0.554 4.874 4.320 0.000 0.000 0.212 93 A C 2.527 180.118 177.584 0.012 0.000 1.153 93 A CA 2.243 54.291 52.037 0.018 0.000 0.756 93 A CB -0.372 18.683 19.000 0.091 0.000 0.813 93 A HN 2.471 nan 8.150 nan 0.000 0.471 94 G N -1.733 107.066 108.800 -0.002 0.000 2.205 94 G HA2 -0.139 3.821 3.960 0.000 0.000 0.180 94 G HA3 -0.139 3.821 3.960 0.000 0.000 0.180 94 G C 0.115 175.004 174.900 -0.018 0.000 1.004 94 G CA -0.105 44.989 45.100 -0.010 0.000 0.670 94 G HN 0.322 nan 8.290 nan 0.000 0.496 95 L N 1.437 122.642 121.223 -0.030 0.000 2.506 95 L HA 0.455 4.795 4.340 0.000 0.000 0.281 95 L C 0.805 177.659 176.870 -0.027 0.000 1.228 95 L CA 0.777 55.590 54.840 -0.045 0.000 0.850 95 L CB 1.272 43.265 42.059 -0.109 0.000 1.110 95 L HN 0.240 nan 8.230 nan 0.000 0.496 96 S N 5.734 121.428 115.700 -0.010 0.000 2.746 96 S HA 0.697 5.167 4.470 0.000 0.000 0.273 96 S C -0.692 173.915 174.600 0.012 0.000 1.172 96 S CA -0.812 57.388 58.200 -0.001 0.000 1.116 96 S CB 0.356 63.556 63.200 0.001 0.000 1.057 96 S HN 0.538 nan 8.310 nan 0.000 0.483 97 M N 3.048 122.651 119.600 0.005 0.000 2.294 97 M HA 0.556 5.036 4.480 0.000 0.000 0.280 97 M C -0.462 175.839 176.300 0.001 0.000 1.085 97 M CA -0.832 54.477 55.300 0.014 0.000 0.969 97 M CB 1.403 34.017 32.600 0.023 0.000 1.770 97 M HN 0.523 nan 8.290 nan 0.000 0.485 98 G N 1.589 110.411 108.800 0.037 0.000 2.522 98 G HA2 0.588 4.548 3.960 0.000 0.000 0.318 98 G HA3 0.588 4.548 3.960 0.000 0.000 0.318 98 G C -1.137 173.802 174.900 0.065 0.000 1.192 98 G CA -0.268 44.883 45.100 0.084 0.000 0.988 98 G HN 0.720 nan 8.290 nan 0.000 0.480 99 T N 1.630 116.170 114.554 -0.024 0.000 2.924 99 T HA 0.693 5.043 4.350 0.000 0.000 0.291 99 T C -0.497 174.213 174.700 0.015 0.000 1.045 99 T CA -0.500 61.599 62.100 -0.002 0.000 1.015 99 T CB 1.478 70.332 68.868 -0.023 0.000 1.103 99 T HN 0.372 nan 8.240 nan 0.000 0.496 100 M N 4.036 123.669 119.600 0.055 0.000 2.197 100 M HA 0.555 5.035 4.480 0.000 0.000 0.301 100 M C -1.442 174.906 176.300 0.080 0.000 0.987 100 M CA -0.680 54.674 55.300 0.090 0.000 0.921 100 M CB 1.288 33.961 32.600 0.122 0.000 1.569 100 M HN 0.358 nan 8.290 nan 0.000 0.431 101 I N 4.105 124.745 120.570 0.118 0.000 2.328 101 I HA 0.359 4.529 4.170 0.000 0.000 0.287 101 I C -0.937 175.283 176.117 0.171 0.000 1.012 101 I CA -0.431 60.942 61.300 0.121 0.000 1.195 101 I CB 0.519 38.588 38.000 0.116 0.000 1.350 101 I HN 0.675 nan 8.210 nan 0.000 0.464 102 C N 4.622 124.000 119.300 0.129 0.000 2.455 102 C HA 0.991 5.451 4.460 0.000 0.000 0.320 102 C C 0.692 175.784 174.990 0.168 0.000 1.226 102 C CA -0.505 58.601 59.018 0.146 0.000 1.569 102 C CB 1.035 28.843 27.740 0.114 0.000 2.200 102 C HN 1.005 nan 8.230 nan 0.000 0.491 103 G N 0.560 109.478 108.800 0.197 0.000 2.550 103 G HA2 0.603 4.563 3.960 0.000 0.000 0.293 103 G HA3 0.603 4.563 3.960 0.000 0.000 0.293 103 G C -2.524 172.541 174.900 0.275 0.000 1.402 103 G CA -0.264 44.992 45.100 0.260 0.000 0.784 103 G HN 0.521 nan 8.290 nan 0.000 0.482 104 Y N 0.762 121.191 120.300 0.216 0.000 2.331 104 Y HA 0.564 5.114 4.550 0.000 0.000 0.326 104 Y C 0.901 176.860 175.900 0.098 0.000 1.020 104 Y CA -0.135 58.067 58.100 0.169 0.000 1.136 104 Y CB 1.992 40.570 38.460 0.195 0.000 1.157 104 Y HN 0.897 nan 8.280 nan 0.000 0.444 105 T N -0.742 114.018 114.554 0.343 0.000 3.426 105 T HA 0.210 4.560 4.350 0.000 0.000 0.195 105 T C 0.736 175.570 174.700 0.223 0.000 0.963 105 T CA 0.798 63.002 62.100 0.174 0.000 1.154 105 T CB 0.168 69.077 68.868 0.069 0.000 1.377 105 T HN 0.545 nan 8.240 nan 0.000 0.342 106 E N 1.070 121.296 120.200 0.043 0.000 4.430 106 E HA -0.272 4.078 4.350 0.000 0.000 0.225 106 E C 1.120 177.691 176.600 -0.049 0.000 0.800 106 E CA 1.485 57.896 56.400 0.019 0.000 1.238 106 E CB -2.051 27.674 29.700 0.043 0.000 1.657 106 E HN 1.286 nan 8.360 nan 0.000 0.381 107 G N 0.320 109.060 108.800 -0.100 0.000 2.542 107 G HA2 -0.243 3.717 3.960 0.000 0.000 0.235 107 G HA3 -0.243 3.717 3.960 0.000 0.000 0.235 107 G C -2.686 171.727 174.900 -0.812 0.000 1.286 107 G CA -0.306 44.549 45.100 -0.408 0.000 0.904 107 G HN 0.116 nan 8.290 nan 0.000 0.577 108 P HA 0.469 nan 4.420 nan 0.000 0.276 108 P C -0.357 176.853 177.300 -0.151 0.000 1.243 108 P CA 0.440 63.243 63.100 -0.494 0.000 0.768 108 P CB 1.318 32.888 31.700 -0.216 0.000 0.856 109 T N 4.079 118.603 114.554 -0.050 0.000 2.916 109 T HA 0.616 4.966 4.350 0.000 0.000 0.298 109 T C -0.375 174.360 174.700 0.058 0.000 1.031 109 T CA -0.334 61.766 62.100 -0.001 0.000 0.993 109 T CB 0.814 69.703 68.868 0.034 0.000 1.045 109 T HN 0.148 nan 8.240 nan 0.000 0.454 110 I N 2.636 123.213 120.570 0.012 0.000 2.499 110 I HA 0.448 4.618 4.170 0.000 0.000 0.288 110 I C -1.453 174.697 176.117 0.056 0.000 1.048 110 I CA -0.917 60.455 61.300 0.120 0.000 1.062 110 I CB 1.801 39.934 38.000 0.221 0.000 1.238 110 I HN 0.568 nan 8.210 nan 0.000 0.426 111 Y N 5.144 125.562 120.300 0.197 0.000 2.364 111 Y HA 0.375 4.925 4.550 0.000 0.000 0.340 111 Y C -0.551 175.365 175.900 0.027 0.000 0.975 111 Y CA -0.629 57.552 58.100 0.135 0.000 1.089 111 Y CB 1.844 40.341 38.460 0.062 0.000 1.192 111 Y HN 0.421 nan 8.280 nan 0.000 0.454 112 Y N 3.546 123.765 120.300 -0.134 0.000 2.326 112 Y HA 0.690 5.240 4.550 0.000 0.000 0.337 112 Y C -1.457 174.352 175.900 -0.152 0.000 1.023 112 Y CA -1.241 56.612 58.100 -0.411 0.000 1.143 112 Y CB 0.873 38.624 38.460 -1.181 0.000 1.183 112 Y HN 0.325 nan 8.280 nan 0.000 0.485 113 V N 7.236 126.719 119.914 -0.719 0.000 2.524 113 V HA 0.306 4.426 4.120 0.000 0.000 0.297 113 V C -1.178 174.547 176.094 -0.616 0.000 1.035 113 V CA -0.776 61.168 62.300 -0.594 0.000 0.867 113 V CB 1.561 33.238 31.823 -0.243 0.000 1.004 113 V HN 0.856 nan 8.190 nan 0.000 0.426 114 D N 2.413 122.454 120.400 -0.599 0.000 2.374 114 D HA 0.352 4.992 4.640 0.000 0.000 0.239 114 D C 1.067 177.275 176.300 -0.153 0.000 0.991 114 D CA -0.265 53.553 54.000 -0.304 0.000 0.960 114 D CB 1.672 42.361 40.800 -0.185 0.000 1.284 114 D HN 0.349 nan 8.370 nan 0.000 0.512 115 S N -0.477 115.172 115.700 -0.086 0.000 2.537 115 S HA -0.160 4.310 4.470 0.000 0.000 0.240 115 S C 0.857 175.439 174.600 -0.030 0.000 0.981 115 S CA 0.547 58.708 58.200 -0.065 0.000 0.948 115 S CB -0.355 62.813 63.200 -0.054 0.000 0.759 115 S HN 0.452 nan 8.310 nan 0.000 0.531 116 D N 1.777 122.168 120.400 -0.015 0.000 2.224 116 D HA 0.152 4.792 4.640 0.000 0.000 0.205 116 D C 1.635 177.974 176.300 0.065 0.000 0.965 116 D CA 1.317 55.330 54.000 0.022 0.000 0.852 116 D CB -0.381 40.441 40.800 0.037 0.000 0.947 116 D HN 0.631 nan 8.370 nan 0.000 0.494 117 G N -0.527 108.298 108.800 0.041 0.000 2.154 117 G HA2 -0.204 3.756 3.960 0.000 0.000 0.186 117 G HA3 -0.204 3.756 3.960 0.000 0.000 0.186 117 G C 0.298 175.194 174.900 -0.006 0.000 1.000 117 G CA 0.108 45.264 45.100 0.093 0.000 0.664 117 G HN 0.243 nan 8.290 nan 0.000 0.513 118 T N 0.818 115.348 114.554 -0.040 0.000 2.794 118 T HA 0.547 4.897 4.350 0.000 0.000 0.296 118 T C 0.276 174.898 174.700 -0.129 0.000 0.949 118 T CA 0.193 62.270 62.100 -0.040 0.000 1.101 118 T CB 1.431 70.319 68.868 0.033 0.000 0.905 118 T HN 0.547 nan 8.240 nan 0.000 0.516 119 R N 3.578 124.053 120.500 -0.041 0.000 2.502 119 R HA 0.646 4.986 4.340 0.000 0.000 0.300 119 R C -1.724 174.662 176.300 0.143 0.000 0.984 119 R CA -0.610 55.482 56.100 -0.014 0.000 0.882 119 R CB 0.690 30.965 30.300 -0.041 0.000 1.180 119 R HN 0.558 nan 8.270 nan 0.000 0.444 120 L N 3.351 124.717 121.223 0.239 0.000 2.422 120 L HA 0.526 4.866 4.340 0.000 0.000 0.264 120 L C -0.810 176.273 176.870 0.354 0.000 0.984 120 L CA -0.946 54.089 54.840 0.325 0.000 0.819 120 L CB 2.419 44.702 42.059 0.373 0.000 1.330 120 L HN 0.545 nan 8.230 nan 0.000 0.410 121 K N 1.044 121.564 120.400 0.200 0.000 2.138 121 K HA 0.839 5.159 4.320 0.000 0.000 0.263 121 K C -0.405 176.276 176.600 0.136 0.000 0.965 121 K CA -0.291 55.910 56.287 -0.144 0.000 0.868 121 K CB 1.811 34.049 32.500 -0.437 0.000 1.083 121 K HN 0.772 nan 8.250 nan 0.000 0.443 122 G N 1.575 110.440 108.800 0.108 0.000 2.550 122 G HA2 0.123 4.083 3.960 0.000 0.000 0.293 122 G HA3 0.123 4.083 3.960 0.000 0.000 0.293 122 G C -0.796 173.987 174.900 -0.194 0.000 1.402 122 G CA -0.540 44.449 45.100 -0.186 0.000 0.784 122 G HN 0.611 nan 8.290 nan 0.000 0.482 123 D N -0.888 119.367 120.400 -0.241 0.000 2.262 123 D HA 0.153 4.793 4.640 0.000 0.000 0.212 123 D C 0.741 176.976 176.300 -0.109 0.000 0.964 123 D CA 1.049 55.017 54.000 -0.054 0.000 0.875 123 D CB 0.942 41.774 40.800 0.054 0.000 0.996 123 D HN 0.265 nan 8.370 nan 0.000 0.497 124 I N -0.050 120.306 120.570 -0.358 0.000 2.582 124 I HA 0.378 4.548 4.170 0.000 0.000 0.292 124 I C -1.168 174.698 176.117 -0.417 0.000 1.066 124 I CA -0.705 60.446 61.300 -0.250 0.000 1.053 124 I CB 2.314 40.157 38.000 -0.262 0.000 1.241 124 I HN -0.294 nan 8.210 nan 0.000 0.421 125 F N 3.857 123.865 119.950 0.097 0.000 2.604 125 F HA 0.403 4.930 4.527 0.000 0.000 0.316 125 F C -0.758 174.979 175.800 -0.104 0.000 1.136 125 F CA -0.608 57.423 58.000 0.051 0.000 0.989 125 F CB 1.956 40.982 39.000 0.042 0.000 1.258 125 F HN 0.329 nan 8.300 nan 0.000 0.451 126 C N 3.605 122.824 119.300 -0.134 0.000 2.340 126 C HA 0.806 5.266 4.460 0.000 0.000 0.323 126 C C -0.512 174.355 174.990 -0.204 0.000 1.260 126 C CA -0.897 57.853 59.018 -0.446 0.000 1.464 126 C CB 0.954 27.896 27.740 -1.330 0.000 2.156 126 C HN 0.504 nan 8.230 nan 0.000 0.476 127 V N 3.404 123.279 119.914 -0.065 0.000 2.604 127 V HA 1.011 5.131 4.120 0.000 0.000 0.305 127 V C 0.402 176.516 176.094 0.034 0.000 1.043 127 V CA 0.436 62.744 62.300 0.012 0.000 0.888 127 V CB 1.312 33.191 31.823 0.093 0.000 0.995 127 V HN 1.361 nan 8.190 nan 0.000 0.429 128 G N 2.997 111.830 108.800 0.054 0.000 2.355 128 G HA2 0.070 4.030 3.960 0.000 0.000 0.619 128 G HA3 0.070 4.030 3.960 0.000 0.000 0.619 128 G C 0.427 175.380 174.900 0.089 0.000 1.337 128 G CA -0.097 45.047 45.100 0.072 0.000 0.993 128 G HN 1.085 nan 8.290 nan 0.000 0.599 129 S N -1.009 114.765 115.700 0.124 0.000 2.442 129 S HA 0.100 4.570 4.470 0.000 0.000 0.236 129 S C 2.086 176.808 174.600 0.203 0.000 1.007 129 S CA 1.973 60.276 58.200 0.172 0.000 0.965 129 S CB 0.059 63.419 63.200 0.268 0.000 0.773 129 S HN 1.955 nan 8.310 nan 0.000 0.504 130 G N 1.530 110.451 108.800 0.201 0.000 3.126 130 G HA2 0.130 4.090 3.960 0.000 0.000 0.224 130 G HA3 0.130 4.090 3.960 0.000 0.000 0.224 130 G C 1.276 176.286 174.900 0.184 0.000 1.142 130 G CA 0.157 45.446 45.100 0.316 0.000 0.759 130 G HN 0.683 nan 8.290 nan 0.000 0.550 131 Q N 1.113 120.943 119.800 0.050 0.000 2.096 131 Q HA -0.264 4.076 4.340 0.000 0.000 0.208 131 Q C 2.271 178.236 176.000 -0.059 0.000 0.993 131 Q CA 2.456 58.215 55.803 -0.074 0.000 0.862 131 Q CB -1.464 27.241 28.738 -0.056 0.000 0.915 131 Q HN 0.357 nan 8.270 nan 0.000 0.416 132 T N -1.265 113.261 114.554 -0.048 0.000 2.720 132 T HA -0.168 4.182 4.350 0.000 0.000 0.268 132 T C 1.533 176.175 174.700 -0.097 0.000 1.037 132 T CA 1.386 63.444 62.100 -0.069 0.000 1.144 132 T CB -0.592 68.076 68.868 -0.333 0.000 0.864 132 T HN 0.306 nan 8.240 nan 0.000 0.444 133 F N 2.582 122.575 119.950 0.071 0.000 2.102 133 F HA 0.222 4.749 4.527 0.000 0.000 0.298 133 F C 3.048 178.874 175.800 0.043 0.000 1.105 133 F CA 0.487 58.521 58.000 0.056 0.000 1.239 133 F CB -1.289 37.739 39.000 0.047 0.000 0.991 133 F HN 0.275 nan 8.300 nan 0.000 0.474 134 A N -1.040 121.884 122.820 0.173 0.000 1.933 134 A HA -0.213 4.107 4.320 0.000 0.000 0.218 134 A C 2.111 179.711 177.584 0.026 0.000 1.175 134 A CA 1.360 53.427 52.037 0.050 0.000 0.628 134 A CB -1.458 17.512 19.000 -0.049 0.000 0.814 134 A HN 0.493 nan 8.150 nan 0.000 0.444 135 Y N -0.135 120.173 120.300 0.014 0.000 2.224 135 Y HA -0.137 4.413 4.550 0.000 0.000 0.289 135 Y C 2.753 178.635 175.900 -0.029 0.000 1.146 135 Y CA 0.426 58.508 58.100 -0.030 0.000 1.182 135 Y CB -0.316 38.113 38.460 -0.051 0.000 0.983 135 Y HN 0.421 nan 8.280 nan 0.000 0.524 136 G N -0.524 108.373 108.800 0.163 0.000 2.459 136 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 136 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 136 G C 1.701 176.639 174.900 0.064 0.000 1.183 136 G CA 1.369 46.526 45.100 0.095 0.000 0.776 136 G HN 0.245 nan 8.290 nan 0.000 0.552 137 V N 0.445 120.396 119.914 0.062 0.000 2.270 137 V HA -0.079 4.041 4.120 0.000 0.000 0.245 137 V C 2.670 178.763 176.094 -0.000 0.000 1.043 137 V CA 1.556 63.868 62.300 0.020 0.000 1.014 137 V CB -0.437 31.394 31.823 0.013 0.000 0.645 137 V HN 0.322 nan 8.190 nan 0.000 0.447 138 L N 0.335 121.554 121.223 -0.005 0.000 1.989 138 L HA -0.190 4.150 4.340 0.000 0.000 0.211 138 L C 2.200 179.053 176.870 -0.028 0.000 1.071 138 L CA 2.105 56.908 54.840 -0.062 0.000 0.749 138 L CB -1.087 40.916 42.059 -0.094 0.000 0.890 138 L HN 0.326 nan 8.230 nan 0.000 0.431 139 D N -0.664 119.748 120.400 0.021 0.000 2.133 139 D HA -0.146 4.494 4.640 0.000 0.000 0.195 139 D C 1.897 178.215 176.300 0.029 0.000 0.997 139 D CA 1.708 55.716 54.000 0.012 0.000 0.840 139 D CB -0.054 40.745 40.800 -0.001 0.000 0.947 139 D HN 0.552 nan 8.370 nan 0.000 0.452 140 S N -0.709 115.003 115.700 0.019 0.000 2.679 140 S HA 0.144 4.614 4.470 0.000 0.000 0.233 140 S C 0.707 175.313 174.600 0.010 0.000 0.951 140 S CA -0.287 57.922 58.200 0.014 0.000 0.973 140 S CB 0.125 63.328 63.200 0.005 0.000 0.778 140 S HN 0.027 nan 8.310 nan 0.000 0.477 141 N N -0.439 118.269 118.700 0.013 0.000 1.986 141 N HA 0.212 4.952 4.740 0.000 0.000 0.227 141 N C -1.040 174.455 175.510 -0.024 0.000 1.387 141 N CA -0.383 52.663 53.050 -0.008 0.000 0.810 141 N CB 0.520 38.997 38.487 -0.017 0.000 1.140 141 N HN 0.531 nan 8.380 nan 0.000 0.504 142 Y N 1.594 121.820 120.300 -0.123 0.000 2.304 142 Y HA 0.569 5.119 4.550 0.000 0.000 0.328 142 Y C -0.631 175.242 175.900 -0.045 0.000 1.123 142 Y CA 0.063 58.069 58.100 -0.157 0.000 1.218 142 Y CB 0.564 38.886 38.460 -0.229 0.000 1.207 142 Y HN -0.253 nan 8.280 nan 0.000 0.495 143 K N 5.006 124.896 120.400 -0.850 0.000 2.532 143 K HA 0.085 4.405 4.320 0.000 0.000 0.265 143 K C -0.402 175.779 176.600 -0.697 0.000 0.948 143 K CA -0.683 55.299 56.287 -0.509 0.000 0.842 143 K CB 0.741 33.126 32.500 -0.192 0.000 1.392 143 K HN 0.824 nan 8.250 nan 0.000 0.436 144 W N 2.501 123.585 121.300 -0.360 0.000 2.465 144 W HA -0.025 4.635 4.660 0.000 0.000 0.268 144 W C -0.829 175.684 176.519 -0.010 0.000 1.242 144 W CA 1.206 58.481 57.345 -0.117 0.000 1.248 144 W CB 0.580 30.058 29.460 0.031 0.000 1.118 144 W HN 0.487 nan 8.180 nan 0.000 0.587 145 D N 2.373 122.770 120.400 -0.005 0.000 2.518 145 D HA 0.206 4.846 4.640 0.000 0.000 0.230 145 D C -0.902 175.390 176.300 -0.014 0.000 1.138 145 D CA 0.060 54.058 54.000 -0.003 0.000 0.964 145 D CB 0.877 41.717 40.800 0.066 0.000 1.011 145 D HN -0.116 nan 8.370 nan 0.000 0.517 146 L N 1.450 122.704 121.223 0.051 0.000 2.362 146 L HA 0.179 4.519 4.340 0.000 0.000 0.275 146 L C 0.587 177.578 176.870 0.201 0.000 0.998 146 L CA -0.891 54.006 54.840 0.095 0.000 0.820 146 L CB 1.882 43.965 42.059 0.041 0.000 1.270 146 L HN 0.118 nan 8.230 nan 0.000 0.415 147 S N 1.372 117.135 115.700 0.105 0.000 2.552 147 S HA 0.100 4.570 4.470 0.000 0.000 0.289 147 S C 1.422 176.127 174.600 0.174 0.000 1.304 147 S CA -0.687 57.576 58.200 0.105 0.000 1.063 147 S CB 0.680 63.908 63.200 0.047 0.000 0.848 147 S HN 0.384 nan 8.310 nan 0.000 0.499 148 V N 2.150 122.179 119.914 0.193 0.000 2.636 148 V HA -0.212 3.908 4.120 0.000 0.000 0.258 148 V C 2.588 178.656 176.094 -0.043 0.000 1.092 148 V CA 2.420 64.798 62.300 0.130 0.000 1.110 148 V CB -1.065 30.756 31.823 -0.004 0.000 0.685 148 V HN 1.041 nan 8.190 nan 0.000 0.481 149 E N -0.698 119.509 120.200 0.013 0.000 2.190 149 E HA -0.147 4.203 4.350 0.000 0.000 0.191 149 E C 1.674 178.284 176.600 0.015 0.000 0.978 149 E CA 0.744 57.149 56.400 0.008 0.000 0.839 149 E CB 0.133 29.848 29.700 0.025 0.000 0.787 149 E HN 0.584 nan 8.360 nan 0.000 0.473 150 D N 0.407 120.818 120.400 0.017 0.000 2.137 150 D HA -0.033 4.607 4.640 0.000 0.000 0.202 150 D C 1.780 178.100 176.300 0.033 0.000 0.970 150 D CA 1.245 55.262 54.000 0.028 0.000 0.837 150 D CB -0.185 40.620 40.800 0.008 0.000 0.981 150 D HN 0.217 nan 8.370 nan 0.000 0.475 151 A N 0.711 123.496 122.820 -0.059 0.000 1.883 151 A HA -0.150 4.170 4.320 0.000 0.000 0.217 151 A C 2.346 179.896 177.584 -0.058 0.000 1.186 151 A CA 0.995 52.944 52.037 -0.146 0.000 0.624 151 A CB -0.919 17.584 19.000 -0.827 0.000 0.822 151 A HN 0.228 nan 8.150 nan 0.000 0.444 152 L N -2.143 118.990 121.223 -0.150 0.000 2.043 152 L HA -0.254 4.086 4.340 0.000 0.000 0.212 152 L C 2.626 179.492 176.870 -0.007 0.000 1.075 152 L CA 2.168 56.936 54.840 -0.120 0.000 0.752 152 L CB -0.552 41.418 42.059 -0.149 0.000 0.891 152 L HN 0.663 nan 8.230 nan 0.000 0.432 153 Y N -0.101 120.160 120.300 -0.065 0.000 2.220 153 Y HA -0.258 4.292 4.550 0.000 0.000 0.291 153 Y C 2.326 178.212 175.900 -0.024 0.000 1.129 153 Y CA 1.321 59.389 58.100 -0.052 0.000 1.161 153 Y CB -0.042 38.383 38.460 -0.058 0.000 0.997 153 Y HN 0.044 nan 8.280 nan 0.000 0.522 154 L N 0.515 121.773 121.223 0.058 0.000 2.042 154 L HA -0.063 4.277 4.340 0.000 0.000 0.210 154 L C 2.384 179.224 176.870 -0.050 0.000 1.076 154 L CA 2.343 57.172 54.840 -0.019 0.000 0.749 154 L CB -1.362 40.684 42.059 -0.022 0.000 0.893 154 L HN 0.327 nan 8.230 nan 0.000 0.432 155 G N -0.865 107.985 108.800 0.083 0.000 2.433 155 G HA2 -0.319 3.641 3.960 0.000 0.000 0.216 155 G HA3 -0.319 3.641 3.960 0.000 0.000 0.216 155 G C 1.697 176.597 174.900 0.000 0.000 1.186 155 G CA 0.806 45.997 45.100 0.152 0.000 0.779 155 G HN 0.431 nan 8.290 nan 0.000 0.543 156 K N 0.281 120.629 120.400 -0.087 0.000 2.063 156 K HA -0.175 4.145 4.320 0.000 0.000 0.208 156 K C 2.578 179.058 176.600 -0.200 0.000 1.048 156 K CA 1.498 57.706 56.287 -0.130 0.000 0.928 156 K CB -0.130 32.241 32.500 -0.215 0.000 0.713 156 K HN 0.153 nan 8.250 nan 0.000 0.442 157 R N 0.762 121.036 120.500 -0.377 0.000 2.120 157 R HA 0.007 4.347 4.340 0.000 0.000 0.234 157 R C 2.076 178.315 176.300 -0.101 0.000 1.123 157 R CA 1.848 57.755 56.100 -0.322 0.000 0.975 157 R CB -0.560 29.450 30.300 -0.484 0.000 0.866 157 R HN 0.121 nan 8.270 nan 0.000 0.446 158 S N 0.193 115.851 115.700 -0.070 0.000 2.383 158 S HA -0.028 4.442 4.470 0.000 0.000 0.227 158 S C 1.666 176.288 174.600 0.037 0.000 1.026 158 S CA 1.050 59.249 58.200 -0.002 0.000 0.981 158 S CB -0.156 63.041 63.200 -0.005 0.000 0.818 158 S HN 0.201 nan 8.310 nan 0.000 0.472 159 I N 1.255 121.842 120.570 0.027 0.000 2.315 159 I HA -0.059 4.111 4.170 0.000 0.000 0.248 159 I C 2.169 178.320 176.117 0.056 0.000 1.117 159 I CA 0.779 62.108 61.300 0.047 0.000 1.404 159 I CB -1.275 36.753 38.000 0.047 0.000 1.071 159 I HN 0.266 nan 8.210 nan 0.000 0.419 160 L N 1.517 122.770 121.223 0.050 0.000 2.012 160 L HA -0.147 4.193 4.340 0.000 0.000 0.210 160 L C 2.627 179.608 176.870 0.186 0.000 1.073 160 L CA 2.220 57.114 54.840 0.090 0.000 0.748 160 L CB -0.862 41.250 42.059 0.087 0.000 0.891 160 L HN 0.192 nan 8.230 nan 0.000 0.431 161 A N -0.411 122.537 122.820 0.214 0.000 1.873 161 A HA -0.211 4.109 4.320 0.000 0.000 0.218 161 A C 2.473 180.146 177.584 0.149 0.000 1.193 161 A CA 2.386 54.582 52.037 0.264 0.000 0.629 161 A CB -1.387 17.716 19.000 0.171 0.000 0.826 161 A HN 0.605 nan 8.150 nan 0.000 0.447 162 A N -0.241 122.648 122.820 0.114 0.000 1.883 162 A HA 0.098 4.418 4.320 0.000 0.000 0.217 162 A C 2.550 180.101 177.584 -0.055 0.000 1.186 162 A CA 2.488 54.562 52.037 0.061 0.000 0.624 162 A CB -1.211 17.878 19.000 0.147 0.000 0.822 162 A HN 1.251 nan 8.150 nan 0.000 0.444 163 A N -1.206 121.613 122.820 -0.002 0.000 1.978 163 A HA -0.222 4.098 4.320 0.000 0.000 0.220 163 A C 2.038 179.563 177.584 -0.098 0.000 1.170 163 A CA 2.358 54.369 52.037 -0.043 0.000 0.636 163 A CB -0.801 18.186 19.000 -0.022 0.000 0.810 163 A HN 0.779 nan 8.150 nan 0.000 0.448 164 H N -0.630 118.327 119.070 -0.188 0.000 2.284 164 H HA 0.037 4.593 4.556 0.000 0.000 0.304 164 H C 2.278 177.419 175.328 -0.311 0.000 1.069 164 H CA 1.786 57.678 56.048 -0.259 0.000 1.327 164 H CB -0.011 29.680 29.762 -0.119 0.000 1.387 164 H HN 0.227 nan 8.280 nan 0.000 0.498 165 R N 0.586 120.772 120.500 -0.523 0.000 2.073 165 R HA -0.006 4.335 4.340 0.000 0.000 0.229 165 R C 0.123 175.958 176.300 -0.775 0.000 1.120 165 R CA 0.676 56.274 56.100 -0.836 0.000 0.967 165 R CB -0.807 28.664 30.300 -1.382 0.000 0.862 165 R HN 0.388 nan 8.270 nan 0.000 0.436 166 D N 0.166 120.162 120.400 -0.674 0.000 2.348 166 D HA 0.158 4.798 4.640 0.000 0.000 0.253 166 D C 0.653 176.783 176.300 -0.283 0.000 1.161 166 D CA 0.088 53.904 54.000 -0.306 0.000 0.876 166 D CB 1.503 42.292 40.800 -0.019 0.000 1.160 166 D HN 0.101 nan 8.370 nan 0.000 0.459 167 A N 3.809 126.401 122.820 -0.381 0.000 2.066 167 A HA -0.145 4.175 4.320 0.000 0.000 0.218 167 A C 1.108 178.480 177.584 -0.354 0.000 1.157 167 A CA 0.915 52.691 52.037 -0.435 0.000 0.670 167 A CB -0.454 18.196 19.000 -0.583 0.000 0.804 167 A HN 0.661 nan 8.150 nan 0.000 0.453 168 Y N 0.226 120.513 120.300 -0.022 0.000 2.482 168 Y HA 0.267 4.817 4.550 0.000 0.000 0.270 168 Y C 0.753 176.644 175.900 -0.015 0.000 1.152 168 Y CA -0.635 57.458 58.100 -0.012 0.000 1.292 168 Y CB -0.234 38.237 38.460 0.018 0.000 1.070 168 Y HN 0.076 nan 8.280 nan 0.000 0.528 169 S N -0.450 115.293 115.700 0.072 0.000 2.549 169 S HA 0.812 5.282 4.470 0.000 0.000 0.297 169 S C 0.462 175.052 174.600 -0.017 0.000 1.115 169 S CA -0.137 58.088 58.200 0.041 0.000 1.059 169 S CB 1.859 65.087 63.200 0.047 0.000 1.046 169 S HN 0.493 nan 8.310 nan 0.000 0.506 170 G N -0.009 108.785 108.800 -0.011 0.000 2.367 170 G HA2 0.519 4.479 3.960 0.000 0.000 0.272 170 G HA3 0.519 4.479 3.960 0.000 0.000 0.272 170 G C 0.175 175.061 174.900 -0.024 0.000 1.271 170 G CA 0.243 45.321 45.100 -0.037 0.000 0.893 170 G HN 1.607 nan 8.290 nan 0.000 0.485 171 G N -0.707 108.071 108.800 -0.037 0.000 4.269 171 G HA2 0.284 4.244 3.960 0.000 0.000 0.290 171 G HA3 0.284 4.244 3.960 0.000 0.000 0.290 171 G C 0.833 175.729 174.900 -0.006 0.000 1.570 171 G CA 1.881 46.967 45.100 -0.025 0.000 1.072 171 G HN 2.778 nan 8.290 nan 0.000 0.681 172 S N -1.540 114.166 115.700 0.010 0.000 2.656 172 S HA 0.749 5.219 4.470 0.000 0.000 0.273 172 S C -1.025 173.601 174.600 0.044 0.000 1.168 172 S CA -0.005 58.212 58.200 0.027 0.000 0.817 172 S CB 2.243 65.455 63.200 0.020 0.000 1.146 172 S HN 1.517 nan 8.310 nan 0.000 0.475 173 V N 1.669 121.623 119.914 0.066 0.000 2.435 173 V HA 0.533 4.653 4.120 0.000 0.000 0.290 173 V C -0.728 175.404 176.094 0.063 0.000 1.030 173 V CA -0.702 61.652 62.300 0.091 0.000 0.881 173 V CB 1.172 33.083 31.823 0.146 0.000 0.983 173 V HN 0.916 nan 8.190 nan 0.000 0.445 174 N N 3.930 122.692 118.700 0.103 0.000 2.407 174 N HA 0.659 5.399 4.740 0.000 0.000 0.277 174 N C -1.145 174.476 175.510 0.185 0.000 0.995 174 N CA -0.442 52.694 53.050 0.143 0.000 0.903 174 N CB 1.731 40.363 38.487 0.242 0.000 1.218 174 N HN 0.568 nan 8.380 nan 0.000 0.487 175 L N 2.519 123.776 121.223 0.057 0.000 2.331 175 L HA 0.583 4.923 4.340 0.000 0.000 0.275 175 L C -1.150 175.708 176.870 -0.021 0.000 1.022 175 L CA -0.749 54.138 54.840 0.078 0.000 0.812 175 L CB 0.920 43.024 42.059 0.076 0.000 1.257 175 L HN 0.514 nan 8.230 nan 0.000 0.435 176 Y N 0.197 120.568 120.300 0.117 0.000 2.544 176 Y HA 0.381 4.931 4.550 0.000 0.000 0.342 176 Y C -0.603 175.377 175.900 0.133 0.000 1.062 176 Y CA -0.736 57.473 58.100 0.181 0.000 1.023 176 Y CB 1.867 40.386 38.460 0.098 0.000 1.308 176 Y HN 0.461 nan 8.280 nan 0.000 0.457 177 H N 1.682 120.899 119.070 0.246 0.000 2.600 177 H HA 0.788 5.344 4.556 0.000 0.000 0.357 177 H C -1.907 173.596 175.328 0.292 0.000 1.106 177 H CA -0.956 55.170 56.048 0.130 0.000 1.193 177 H CB 1.634 31.372 29.762 -0.040 0.000 1.594 177 H HN 0.499 nan 8.280 nan 0.000 0.526 178 V N 4.996 125.018 119.914 0.181 0.000 2.407 178 V HA 0.248 4.368 4.120 0.000 0.000 0.291 178 V C 0.219 176.341 176.094 0.046 0.000 1.018 178 V CA -0.548 61.842 62.300 0.151 0.000 0.842 178 V CB 1.331 33.331 31.823 0.295 0.000 0.996 178 V HN 0.920 nan 8.190 nan 0.000 0.426 179 T N -0.090 114.414 114.554 -0.082 0.000 2.926 179 T HA 0.439 4.789 4.350 0.000 0.000 0.289 179 T C 0.757 175.205 174.700 -0.420 0.000 1.054 179 T CA -0.542 61.448 62.100 -0.184 0.000 1.015 179 T CB 2.114 70.824 68.868 -0.265 0.000 1.167 179 T HN 0.564 nan 8.240 nan 0.000 0.526 180 E N -0.062 119.450 120.200 -1.147 0.000 2.265 180 E HA -0.112 4.238 4.350 0.000 0.000 0.196 180 E C 0.246 176.749 176.600 -0.162 0.000 0.996 180 E CA 0.590 56.323 56.400 -1.111 0.000 0.832 180 E CB 0.074 29.144 29.700 -1.050 0.000 0.756 180 E HN 0.580 nan 8.360 nan 0.000 0.491 184 W N -0.325 120.900 121.300 -0.124 0.000 2.449 184 W HA 0.772 5.432 4.660 0.000 0.000 0.331 184 W C -1.558 175.024 176.519 0.105 0.000 1.119 184 W CA -1.198 56.174 57.345 0.046 0.000 1.240 184 W CB 0.959 30.497 29.460 0.131 0.000 1.251 184 W HN 0.230 nan 8.180 nan 0.000 0.576 185 I N 3.283 124.240 120.570 0.644 0.000 2.418 185 I HA 0.123 4.293 4.170 0.000 0.000 0.287 185 I C -0.617 175.937 176.117 0.728 0.000 1.008 185 I CA -0.999 60.649 61.300 0.580 0.000 1.104 185 I CB 0.999 39.252 38.000 0.422 0.000 1.264 185 I HN 0.317 nan 8.210 nan 0.000 0.438 186 Y N 5.767 126.326 120.300 0.432 0.000 2.465 186 Y HA 0.176 4.726 4.550 0.000 0.000 0.331 186 Y C 0.437 176.344 175.900 0.011 0.000 1.102 186 Y CA 0.108 58.175 58.100 -0.054 0.000 1.358 186 Y CB 0.214 38.596 38.460 -0.131 0.000 1.213 186 Y HN 0.527 nan 8.280 nan 0.000 0.525 187 H N 5.360 124.085 119.070 -0.575 0.000 2.505 187 H HA 0.308 4.864 4.556 0.000 0.000 0.260 187 H C 0.837 175.778 175.328 -0.645 0.000 1.232 187 H CA 0.084 55.874 56.048 -0.431 0.000 0.991 187 H CB -0.089 29.603 29.762 -0.117 0.000 1.729 187 H HN 1.019 nan 8.280 nan 0.000 0.561 188 G N 1.893 109.875 108.800 -1.363 0.000 2.814 188 G HA2 -0.268 3.692 3.960 0.000 0.000 0.677 188 G HA3 -0.268 3.692 3.960 0.000 0.000 0.677 188 G C -0.560 173.769 174.900 -0.951 0.000 1.429 188 G CA -0.608 43.829 45.100 -1.106 0.000 0.868 188 G HN 0.503 nan 8.290 nan 0.000 0.553 189 N N 0.575 118.893 118.700 -0.637 0.000 2.446 189 N HA 0.354 5.094 4.740 0.000 0.000 0.265 189 N C -0.880 174.321 175.510 -0.515 0.000 0.975 189 N CA -0.542 52.271 53.050 -0.396 0.000 0.928 189 N CB 0.516 38.968 38.487 -0.058 0.000 1.160 189 N HN 0.569 nan 8.380 nan 0.000 0.495 190 H N 1.831 120.900 119.070 -0.002 0.000 2.638 190 H HA 0.114 4.670 4.556 0.000 0.000 0.303 190 H C -0.392 174.942 175.328 0.009 0.000 1.034 190 H CA -0.532 55.516 56.048 -0.000 0.000 1.225 190 H CB 0.922 30.678 29.762 -0.010 0.000 1.394 190 H HN 0.583 nan 8.280 nan 0.000 0.477 191 D N 3.056 123.510 120.400 0.090 0.000 2.458 191 D HA -0.049 4.591 4.640 0.000 0.000 0.243 191 D C 1.053 177.389 176.300 0.061 0.000 1.146 191 D CA -0.038 53.998 54.000 0.058 0.000 0.877 191 D CB 1.467 42.296 40.800 0.049 0.000 1.176 191 D HN 0.196 nan 8.370 nan 0.000 0.461 192 V N 4.485 124.416 119.914 0.028 0.000 2.759 192 V HA -0.117 4.003 4.120 0.000 0.000 0.256 192 V C 2.452 178.537 176.094 -0.015 0.000 1.080 192 V CA 1.701 64.001 62.300 -0.000 0.000 1.101 192 V CB -0.497 31.302 31.823 -0.040 0.000 0.698 192 V HN 0.780 nan 8.190 nan 0.000 0.477 193 G N 0.129 108.934 108.800 0.009 0.000 2.440 193 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 193 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 193 G C 1.491 176.481 174.900 0.149 0.000 1.154 193 G CA 1.131 46.260 45.100 0.048 0.000 0.767 193 G HN 0.556 nan 8.290 nan 0.000 0.552 194 E N -0.877 119.406 120.200 0.138 0.000 2.201 194 E HA 0.179 4.529 4.350 0.000 0.000 0.193 194 E C 2.156 178.846 176.600 0.150 0.000 0.957 194 E CA -0.294 56.219 56.400 0.188 0.000 0.858 194 E CB -0.184 29.597 29.700 0.135 0.000 0.816 194 E HN 0.242 nan 8.360 nan 0.000 0.475 195 L N 0.464 121.740 121.223 0.089 0.000 2.042 195 L HA -0.125 4.215 4.340 0.000 0.000 0.210 195 L C 1.931 178.792 176.870 -0.015 0.000 1.076 195 L CA 1.635 56.501 54.840 0.044 0.000 0.749 195 L CB -0.577 41.505 42.059 0.038 0.000 0.893 195 L HN 0.173 nan 8.230 nan 0.000 0.432 196 F N -0.862 118.948 119.950 -0.233 0.000 2.046 196 F HA -0.283 4.244 4.527 0.000 0.000 0.297 196 F C 1.998 177.588 175.800 -0.351 0.000 1.123 196 F CA 2.138 59.850 58.000 -0.479 0.000 1.199 196 F CB -0.700 37.798 39.000 -0.838 0.000 0.972 196 F HN 0.138 nan 8.300 nan 0.000 0.474 197 W N 0.951 122.237 121.300 -0.024 0.000 2.338 197 W HA -0.201 4.459 4.660 0.000 0.000 0.304 197 W C 2.690 179.137 176.519 -0.121 0.000 1.212 197 W CA 1.391 58.694 57.345 -0.070 0.000 1.264 197 W CB -0.546 28.947 29.460 0.054 0.000 1.142 197 W HN -0.022 nan 8.180 nan 0.000 0.512 198 K N 0.679 121.173 120.400 0.157 0.000 1.978 198 K HA -0.231 4.089 4.320 0.000 0.000 0.214 198 K C 1.754 178.366 176.600 0.020 0.000 1.049 198 K CA 2.313 58.648 56.287 0.081 0.000 0.939 198 K CB -0.709 31.833 32.500 0.070 0.000 0.721 198 K HN 0.003 nan 8.250 nan 0.000 0.441 199 V N 2.138 122.037 119.914 -0.025 0.000 2.324 199 V HA -0.283 3.837 4.120 0.000 0.000 0.250 199 V C 2.592 178.662 176.094 -0.040 0.000 1.060 199 V CA 2.196 64.494 62.300 -0.004 0.000 1.042 199 V CB -0.612 31.216 31.823 0.009 0.000 0.650 199 V HN 0.459 nan 8.190 nan 0.000 0.450 200 K N 0.123 120.413 120.400 -0.184 0.000 1.991 200 K HA -0.283 4.037 4.320 0.000 0.000 0.212 200 K C 2.334 178.927 176.600 -0.011 0.000 1.049 200 K CA 2.259 58.462 56.287 -0.139 0.000 0.932 200 K CB -0.268 32.049 32.500 -0.306 0.000 0.717 200 K HN 0.605 nan 8.250 nan 0.000 0.441 201 E N 0.515 120.731 120.200 0.028 0.000 2.038 201 E HA -0.246 4.104 4.350 0.000 0.000 0.195 201 E C 1.778 178.388 176.600 0.016 0.000 1.000 201 E CA 1.763 58.187 56.400 0.039 0.000 0.803 201 E CB 0.023 29.754 29.700 0.052 0.000 0.750 201 E HN 0.391 nan 8.360 nan 0.000 0.448 202 E N -0.038 120.168 120.200 0.010 0.000 2.106 202 E HA -0.180 4.170 4.350 0.000 0.000 0.192 202 E C 2.054 178.645 176.600 -0.015 0.000 0.984 202 E CA 1.081 57.479 56.400 -0.004 0.000 0.806 202 E CB 0.005 29.701 29.700 -0.006 0.000 0.750 202 E HN 0.336 nan 8.360 nan 0.000 0.458 203 E N -0.707 119.489 120.200 -0.007 0.000 2.250 203 E HA -0.037 4.313 4.350 0.000 0.000 0.192 203 E C 1.027 177.613 176.600 -0.024 0.000 0.986 203 E CA 0.649 57.040 56.400 -0.016 0.000 0.849 203 E CB 0.344 30.050 29.700 0.009 0.000 0.797 203 E HN 0.293 nan 8.360 nan 0.000 0.482 204 G N 1.242 110.033 108.800 -0.014 0.000 2.179 204 G HA2 -0.322 3.638 3.960 0.000 0.000 0.260 204 G HA3 -0.322 3.638 3.960 0.000 0.000 0.260 204 G C 0.378 175.264 174.900 -0.024 0.000 0.977 204 G CA 0.639 45.733 45.100 -0.010 0.000 0.641 204 G HN 0.493 nan 8.290 nan 0.000 0.533 205 S N -1.180 114.485 115.700 -0.058 0.000 2.671 205 S HA 0.697 5.167 4.470 0.000 0.000 0.272 205 S C 0.786 175.343 174.600 -0.072 0.000 1.174 205 S CA 0.338 58.448 58.200 -0.150 0.000 1.004 205 S CB 0.709 63.721 63.200 -0.314 0.000 1.077 205 S HN 1.203 nan 8.310 nan 0.000 0.553 206 F N -0.429 119.470 119.950 -0.085 0.000 3.069 206 F HA -0.212 4.315 4.527 0.000 0.000 0.285 206 F C 1.319 177.121 175.800 0.004 0.000 0.827 206 F CA 0.625 58.585 58.000 -0.067 0.000 1.108 206 F CB -2.633 36.205 39.000 -0.271 0.000 1.252 206 F HN 0.812 nan 8.300 nan 0.000 0.483 207 N N 1.223 119.988 118.700 0.107 0.000 2.322 207 N HA -0.247 4.493 4.740 0.000 0.000 0.189 207 N C 1.533 177.119 175.510 0.127 0.000 1.012 207 N CA 1.897 55.005 53.050 0.096 0.000 0.880 207 N CB -0.195 38.318 38.487 0.044 0.000 0.967 207 N HN 0.633 nan 8.380 nan 0.000 0.439 208 N N -0.070 118.722 118.700 0.153 0.000 2.006 208 N HA -0.146 4.594 4.740 0.000 0.000 0.196 208 N C -0.175 175.443 175.510 0.181 0.000 1.070 208 N CA 1.449 54.593 53.050 0.157 0.000 0.859 208 N CB -0.798 37.800 38.487 0.185 0.000 1.060 208 N HN -0.001 nan 8.380 nan 0.000 0.424 209 V N 0.850 120.910 119.914 0.244 0.000 2.931 209 V HA -0.163 3.957 4.120 0.000 0.000 0.290 209 V C 0.771 177.004 176.094 0.232 0.000 1.315 209 V CA 0.249 62.691 62.300 0.237 0.000 1.393 209 V CB -0.434 31.558 31.823 0.282 0.000 0.887 209 V HN 0.335 nan 8.190 nan 0.000 0.520 210 I N 4.007 124.703 120.570 0.209 0.000 2.352 210 I HA 0.585 4.755 4.170 0.000 0.000 0.290 210 I C 0.722 176.996 176.117 0.262 0.000 1.036 210 I CA 0.804 62.217 61.300 0.189 0.000 1.336 210 I CB 0.744 38.819 38.000 0.125 0.000 1.407 210 I HN 0.720 nan 8.210 nan 0.000 0.497 211 G N 0.000 108.934 108.800 0.224 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 45.212 45.100 0.186 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925