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 3gua_1_H DATA FIRST_RESID -8 DATA SEQUENCE DYKDDDDKLH SQANLMRLKS DLFNRSPMYP GPTKDDPLTV TLGFTLQDIV DATA SEQUENCE KADSSTNEVD LVYYEQQRWK LNSLMWDPNE YGNITDFRTS AADIWTPDIT DATA SEQUENCE AYSSTRPVQV LSPQIAVVTH DGSVMFIPAQ RLSFMcDPTG VDSEEGATcA DATA SEQUENCE VKFGSWVYSG FEIDLKTDTD QVDLSSYYAS SKYEILSATQ TRQVQHYSCC DATA SEQUENCE PEPYIDVNLV VKFRERR 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 -8 D HA 0.000 nan 4.640 nan 0.000 0.175 -8 D C 0.000 176.241 176.300 -0.099 0.000 2.045 -8 D CA 0.000 53.925 54.000 -0.126 0.000 0.868 -8 D CB 0.000 40.737 40.800 -0.105 0.000 0.688 -7 Y N 0.479 120.779 120.300 0.001 0.000 2.263 -7 Y HA 0.064 4.614 4.550 0.001 0.000 0.292 -7 Y C 2.776 178.677 175.900 0.002 0.000 1.130 -7 Y CA 1.504 59.604 58.100 0.000 0.000 1.179 -7 Y CB 0.128 38.587 38.460 -0.003 0.000 0.998 -7 Y HN 0.211 nan 8.280 nan 0.000 0.532 -6 K N 0.534 121.029 120.400 0.158 0.000 2.057 -6 K HA -0.170 4.150 4.320 0.001 0.000 0.206 -6 K C 0.982 177.625 176.600 0.073 0.000 1.050 -6 K CA 1.857 58.201 56.287 0.095 0.000 0.935 -6 K CB -0.042 32.499 32.500 0.068 0.000 0.715 -6 K HN 0.326 nan 8.250 nan 0.000 0.439 -5 D N -0.088 120.346 120.400 0.056 0.000 2.349 -5 D HA -0.083 4.558 4.640 0.001 0.000 0.224 -5 D C 0.752 177.078 176.300 0.044 0.000 1.029 -5 D CA 0.456 54.481 54.000 0.042 0.000 0.879 -5 D CB 0.072 40.886 40.800 0.024 0.000 0.906 -5 D HN 0.159 nan 8.370 nan 0.000 0.528 -4 D N 0.232 120.668 120.400 0.060 0.000 2.216 -4 D HA -0.105 4.536 4.640 0.001 0.000 0.208 -4 D C 1.496 177.842 176.300 0.077 0.000 0.960 -4 D CA 0.578 54.618 54.000 0.066 0.000 0.861 -4 D CB 0.055 40.907 40.800 0.087 0.000 0.985 -4 D HN 0.159 nan 8.370 nan 0.000 0.493 -3 D N 0.606 121.058 120.400 0.087 0.000 2.183 -3 D HA -0.125 4.516 4.640 0.001 0.000 0.203 -3 D C 1.022 177.375 176.300 0.087 0.000 0.969 -3 D CA 0.639 54.681 54.000 0.070 0.000 0.842 -3 D CB 0.391 41.222 40.800 0.052 0.000 0.957 -3 D HN -0.014 nan 8.370 nan 0.000 0.484 -2 D N 0.601 121.054 120.400 0.088 0.000 2.117 -2 D HA -0.097 4.544 4.640 0.001 0.000 0.198 -2 D C 2.036 178.388 176.300 0.088 0.000 0.982 -2 D CA 0.819 54.882 54.000 0.106 0.000 0.828 -2 D CB 0.033 40.878 40.800 0.074 0.000 0.967 -2 D HN 0.212 nan 8.370 nan 0.000 0.464 -1 K N 0.059 120.495 120.400 0.060 0.000 2.057 -1 K HA -0.011 4.309 4.320 0.001 0.000 0.206 -1 K C 2.257 178.885 176.600 0.046 0.000 1.050 -1 K CA 0.331 56.642 56.287 0.040 0.000 0.935 -1 K CB -0.106 32.411 32.500 0.029 0.000 0.715 -1 K HN 0.057 nan 8.250 nan 0.000 0.439 0 L N 0.189 121.448 121.223 0.061 0.000 2.042 0 L HA -0.264 4.077 4.340 0.001 0.000 0.210 0 L C 2.549 179.480 176.870 0.101 0.000 1.076 0 L CA 1.520 56.397 54.840 0.061 0.000 0.749 0 L CB -0.364 41.726 42.059 0.052 0.000 0.893 0 L HN 0.407 nan 8.230 nan 0.000 0.432 1 H N -0.852 118.217 119.070 -0.001 0.000 2.319 1 H HA -0.198 4.359 4.556 0.000 0.000 0.299 1 H C 2.427 177.752 175.328 -0.006 0.000 1.092 1 H CA 1.522 57.567 56.048 -0.006 0.000 1.302 1 H CB 0.246 30.007 29.762 -0.002 0.000 1.373 1 H HN 0.453 nan 8.280 nan 0.000 0.497 2 S N 0.054 115.736 115.700 -0.031 0.000 2.399 2 S HA -0.187 4.284 4.470 0.001 0.000 0.231 2 S C 2.037 176.607 174.600 -0.050 0.000 1.022 2 S CA 1.280 59.418 58.200 -0.103 0.000 0.983 2 S CB -0.260 62.902 63.200 -0.063 0.000 0.803 2 S HN 0.543 nan 8.310 nan 0.000 0.480 3 Q N 1.078 120.872 119.800 -0.011 0.000 2.049 3 Q HA 0.104 4.445 4.340 0.001 0.000 0.198 3 Q C 2.652 178.640 176.000 -0.021 0.000 0.971 3 Q CA 1.283 57.077 55.803 -0.016 0.000 0.833 3 Q CB -0.539 28.198 28.738 -0.003 0.000 0.896 3 Q HN 0.744 nan 8.270 nan 0.000 0.434 4 A N 1.454 124.281 122.820 0.013 0.000 1.908 4 A HA -0.251 4.069 4.320 0.001 0.000 0.218 4 A C 1.782 179.368 177.584 0.004 0.000 1.181 4 A CA 1.724 53.773 52.037 0.020 0.000 0.627 4 A CB -0.632 18.412 19.000 0.074 0.000 0.818 4 A HN 0.317 nan 8.150 nan 0.000 0.445 5 N N -0.390 118.306 118.700 -0.005 0.000 2.120 5 N HA -0.134 4.606 4.740 0.001 0.000 0.188 5 N C 1.570 177.054 175.510 -0.044 0.000 1.024 5 N CA 1.453 54.491 53.050 -0.020 0.000 0.852 5 N CB -0.478 37.963 38.487 -0.077 0.000 1.003 5 N HN 0.397 nan 8.380 nan 0.000 0.424 6 L N 0.905 122.072 121.223 -0.094 0.000 2.056 6 L HA 0.052 4.392 4.340 0.001 0.000 0.207 6 L C 2.169 178.905 176.870 -0.223 0.000 1.078 6 L CA 1.301 56.030 54.840 -0.186 0.000 0.749 6 L CB -0.722 41.249 42.059 -0.146 0.000 0.901 6 L HN 0.124 nan 8.230 nan 0.000 0.433 7 M N -0.740 118.776 119.600 -0.140 0.000 2.082 7 M HA -0.286 4.194 4.480 0.001 0.000 0.258 7 M C 2.520 178.745 176.300 -0.125 0.000 1.069 7 M CA 1.796 57.016 55.300 -0.134 0.000 1.102 7 M CB -0.528 32.021 32.600 -0.084 0.000 1.336 7 M HN 0.281 nan 8.290 nan 0.000 0.404 8 R N -0.095 120.368 120.500 -0.063 0.000 2.083 8 R HA -0.216 4.124 4.340 0.001 0.000 0.237 8 R C 2.180 178.490 176.300 0.016 0.000 1.137 8 R CA 1.692 57.796 56.100 0.007 0.000 0.951 8 R CB -0.451 29.882 30.300 0.056 0.000 0.851 8 R HN 0.324 nan 8.270 nan 0.000 0.434 9 L N 1.269 122.428 121.223 -0.106 0.000 1.994 9 L HA -0.172 4.168 4.340 0.001 0.000 0.208 9 L C 1.818 178.358 176.870 -0.550 0.000 1.071 9 L CA 1.913 56.429 54.840 -0.541 0.000 0.745 9 L CB -0.341 41.141 42.059 -0.962 0.000 0.892 9 L HN 0.055 nan 8.230 nan 0.000 0.431 10 K N -0.887 119.183 120.400 -0.550 0.000 2.032 10 K HA -0.182 4.139 4.320 0.001 0.000 0.209 10 K C 2.347 178.828 176.600 -0.199 0.000 1.048 10 K CA 1.641 57.640 56.287 -0.480 0.000 0.927 10 K CB -0.491 31.742 32.500 -0.445 0.000 0.712 10 K HN 0.448 nan 8.250 nan 0.000 0.441 11 S N 1.205 116.811 115.700 -0.156 0.000 2.370 11 S HA -0.189 4.282 4.470 0.001 0.000 0.226 11 S C 1.561 176.184 174.600 0.039 0.000 1.033 11 S CA 1.652 59.813 58.200 -0.065 0.000 1.011 11 S CB -0.242 62.917 63.200 -0.068 0.000 0.852 11 S HN 0.182 nan 8.310 nan 0.000 0.457 12 D N 1.088 121.497 120.400 0.015 0.000 2.097 12 D HA -0.017 4.623 4.640 0.001 0.000 0.197 12 D C 2.034 178.372 176.300 0.064 0.000 0.984 12 D CA 0.925 54.965 54.000 0.066 0.000 0.826 12 D CB -0.389 40.483 40.800 0.120 0.000 0.973 12 D HN 0.371 nan 8.370 nan 0.000 0.460 13 L N -0.098 121.121 121.223 -0.006 0.000 2.093 13 L HA -0.134 4.207 4.340 0.001 0.000 0.208 13 L C 2.397 179.351 176.870 0.139 0.000 1.085 13 L CA 0.852 55.720 54.840 0.047 0.000 0.755 13 L CB -0.360 41.690 42.059 -0.015 0.000 0.904 13 L HN 0.041 nan 8.230 nan 0.000 0.435 14 F N 0.617 120.561 119.950 -0.011 0.000 2.149 14 F HA -0.111 4.416 4.527 0.000 0.000 0.294 14 F C 2.207 178.025 175.800 0.031 0.000 1.095 14 F CA 1.285 59.297 58.000 0.020 0.000 1.276 14 F CB -0.164 38.835 39.000 -0.003 0.000 1.023 14 F HN 0.041 nan 8.300 nan 0.000 0.480 15 N N 1.283 120.217 118.700 0.389 0.000 2.571 15 N HA -0.099 4.641 4.740 0.001 0.000 0.189 15 N C 0.096 175.654 175.510 0.079 0.000 1.154 15 N CA 0.102 53.291 53.050 0.231 0.000 0.907 15 N CB -0.311 38.328 38.487 0.252 0.000 0.977 15 N HN 0.386 nan 8.380 nan 0.000 0.449 16 R N 0.873 121.410 120.500 0.061 0.000 2.570 16 R HA 0.117 4.457 4.340 0.001 0.000 0.277 16 R C 0.240 176.550 176.300 0.017 0.000 1.039 16 R CA -0.070 56.060 56.100 0.050 0.000 1.065 16 R CB 0.625 30.965 30.300 0.066 0.000 0.964 16 R HN -0.252 nan 8.270 nan 0.000 0.428 17 S N 3.325 119.038 115.700 0.021 0.000 2.596 17 S HA 0.136 4.606 4.470 0.001 0.000 0.260 17 S C -1.582 173.018 174.600 0.000 0.000 1.336 17 S CA -0.834 57.370 58.200 0.007 0.000 0.993 17 S CB 0.199 63.406 63.200 0.012 0.000 0.923 17 S HN 0.813 nan 8.310 nan 0.000 0.567 18 P HA -0.219 nan 4.420 nan 0.000 0.016 18 P C -0.094 177.202 177.300 -0.007 0.000 0.704 18 P CA 0.826 63.916 63.100 -0.018 0.000 1.034 18 P CB -1.623 30.055 31.700 -0.037 0.000 1.906 19 M N -3.143 116.448 119.600 -0.015 0.000 2.734 19 M HA -0.146 4.334 4.480 0.001 0.000 0.486 19 M C -0.007 176.337 176.300 0.074 0.000 1.615 19 M CA 0.325 55.617 55.300 -0.012 0.000 1.064 19 M CB -1.588 30.935 32.600 -0.129 0.000 1.926 19 M HN -0.005 nan 8.290 nan 0.000 0.505 20 Y N 6.087 126.357 120.300 -0.049 0.000 2.839 20 Y HA -0.117 4.433 4.550 0.000 0.000 0.397 20 Y C -1.621 174.235 175.900 -0.073 0.000 1.089 20 Y CA 0.165 58.224 58.100 -0.068 0.000 1.553 20 Y CB -0.066 38.355 38.460 -0.065 0.000 1.015 20 Y HN 0.730 nan 8.280 nan 0.000 0.528 21 P HA 0.340 nan 4.420 nan 0.000 0.259 21 P C 0.151 177.575 177.300 0.207 0.000 1.530 21 P CA 0.776 63.988 63.100 0.187 0.000 1.022 21 P CB 0.094 31.823 31.700 0.050 0.000 1.514 22 G N 1.819 110.816 108.800 0.328 0.000 2.712 22 G HA2 -0.100 3.860 3.960 0.001 0.000 0.686 22 G HA3 -0.100 3.860 3.960 0.001 0.000 0.686 22 G C -3.149 171.718 174.900 -0.055 0.000 1.321 22 G CA -0.986 44.095 45.100 -0.031 0.000 0.813 22 G HN 0.096 nan 8.290 nan 0.000 0.599 23 P HA 0.390 nan 4.420 nan 0.000 0.269 23 P C 0.464 177.659 177.300 -0.175 0.000 1.209 23 P CA 0.805 63.696 63.100 -0.349 0.000 0.776 23 P CB 1.062 32.453 31.700 -0.514 0.000 0.876 24 T N -1.885 112.597 114.554 -0.121 0.000 2.838 24 T HA 0.386 4.736 4.350 0.001 0.000 0.292 24 T C 1.079 175.759 174.700 -0.033 0.000 1.113 24 T CA -0.822 61.262 62.100 -0.026 0.000 1.008 24 T CB 1.471 70.316 68.868 -0.038 0.000 1.259 24 T HN 0.099 nan 8.240 nan 0.000 0.520 25 K N 0.331 120.725 120.400 -0.010 0.000 2.032 25 K HA -0.090 4.230 4.320 0.001 0.000 0.209 25 K C 1.444 177.994 176.600 -0.084 0.000 1.048 25 K CA 2.044 58.303 56.287 -0.048 0.000 0.927 25 K CB -0.176 32.278 32.500 -0.078 0.000 0.712 25 K HN 0.575 nan 8.250 nan 0.000 0.441 26 D N 0.233 120.584 120.400 -0.081 0.000 2.363 26 D HA -0.088 4.552 4.640 0.001 0.000 0.220 26 D C 0.053 176.297 176.300 -0.094 0.000 0.994 26 D CA 0.895 54.843 54.000 -0.087 0.000 0.890 26 D CB 0.158 40.911 40.800 -0.078 0.000 0.906 26 D HN 0.161 nan 8.370 nan 0.000 0.530 27 D N 0.230 120.566 120.400 -0.106 0.000 2.945 27 D HA 0.131 4.772 4.640 0.001 0.000 0.340 27 D C -2.608 173.614 176.300 -0.131 0.000 1.240 27 D CA -1.695 52.224 54.000 -0.134 0.000 0.749 27 D CB 1.093 41.774 40.800 -0.197 0.000 1.217 27 D HN -0.100 nan 8.370 nan 0.000 0.514 28 P HA 0.365 nan 4.420 nan 0.000 0.275 28 P C -0.716 176.547 177.300 -0.062 0.000 1.266 28 P CA -0.724 62.334 63.100 -0.069 0.000 0.793 28 P CB 1.456 33.143 31.700 -0.022 0.000 1.074 29 L N -0.678 120.515 121.223 -0.050 0.000 2.424 29 L HA 0.539 4.880 4.340 0.001 0.000 0.258 29 L C -1.004 175.884 176.870 0.030 0.000 0.995 29 L CA -0.059 54.774 54.840 -0.012 0.000 0.821 29 L CB 2.257 44.273 42.059 -0.072 0.000 1.383 29 L HN 0.281 nan 8.230 nan 0.000 0.410 30 T N 2.726 117.328 114.554 0.081 0.000 2.786 30 T HA 0.600 4.950 4.350 0.001 0.000 0.283 30 T C -0.851 173.941 174.700 0.153 0.000 0.992 30 T CA -0.408 61.747 62.100 0.092 0.000 0.954 30 T CB 1.412 70.325 68.868 0.074 0.000 0.934 30 T HN 0.311 nan 8.240 nan 0.000 0.440 31 V N 3.922 123.919 119.914 0.138 0.000 2.394 31 V HA 0.393 4.513 4.120 0.001 0.000 0.282 31 V C 0.474 176.645 176.094 0.128 0.000 1.031 31 V CA -0.640 61.770 62.300 0.183 0.000 0.881 31 V CB 1.540 33.442 31.823 0.131 0.000 0.982 31 V HN 0.955 nan 8.190 nan 0.000 0.451 32 T N 6.991 121.625 114.554 0.134 0.000 2.767 32 T HA 0.577 4.928 4.350 0.001 0.000 0.288 32 T C -0.261 174.447 174.700 0.014 0.000 0.963 32 T CA -0.202 61.935 62.100 0.062 0.000 1.019 32 T CB 0.581 69.475 68.868 0.044 0.000 0.923 32 T HN 0.328 nan 8.240 nan 0.000 0.468 33 L N 2.694 123.894 121.223 -0.040 0.000 2.325 33 L HA 0.802 5.142 4.340 0.001 0.000 0.278 33 L C 0.587 177.332 176.870 -0.207 0.000 1.023 33 L CA -0.681 54.057 54.840 -0.171 0.000 0.811 33 L CB 1.781 43.734 42.059 -0.177 0.000 1.249 33 L HN 0.787 nan 8.230 nan 0.000 0.431 34 G N 1.828 110.402 108.800 -0.377 0.000 2.667 34 G HA2 0.668 4.628 3.960 0.001 0.000 0.298 34 G HA3 0.668 4.628 3.960 0.001 0.000 0.298 34 G C -1.767 172.800 174.900 -0.556 0.000 1.377 34 G CA -0.323 44.605 45.100 -0.286 0.000 0.964 34 G HN 0.250 nan 8.290 nan 0.000 0.493 35 F N 0.607 120.480 119.950 -0.129 0.000 2.467 35 F HA 0.495 5.022 4.527 0.001 0.000 0.336 35 F C 0.550 176.319 175.800 -0.052 0.000 1.123 35 F CA -0.608 57.310 58.000 -0.136 0.000 0.964 35 F CB 2.918 41.749 39.000 -0.282 0.000 1.136 35 F HN 0.213 nan 8.300 nan 0.000 0.447 36 T N 5.072 119.716 114.554 0.150 0.000 2.753 36 T HA 0.355 4.706 4.350 0.001 0.000 0.297 36 T C -0.739 173.995 174.700 0.058 0.000 0.981 36 T CA -0.352 61.792 62.100 0.073 0.000 0.956 36 T CB 0.509 69.392 68.868 0.025 0.000 0.936 36 T HN 0.310 nan 8.240 nan 0.000 0.463 37 L N 4.312 125.591 121.223 0.093 0.000 2.265 37 L HA 0.363 4.704 4.340 0.001 0.000 0.288 37 L C 1.092 178.056 176.870 0.157 0.000 1.058 37 L CA 0.386 55.317 54.840 0.153 0.000 0.809 37 L CB 0.908 43.060 42.059 0.156 0.000 1.179 37 L HN 0.640 nan 8.230 nan 0.000 0.429 38 Q N 1.699 121.511 119.800 0.020 0.000 2.200 38 Q HA 0.139 4.479 4.340 0.001 0.000 0.197 38 Q C -0.449 175.354 176.000 -0.328 0.000 0.953 38 Q CA 0.603 56.318 55.803 -0.146 0.000 0.851 38 Q CB 0.687 29.270 28.738 -0.258 0.000 0.938 38 Q HN 0.692 nan 8.270 nan 0.000 0.488 39 D N -1.006 119.280 120.400 -0.191 0.000 2.803 39 D HA 0.292 4.932 4.640 0.001 0.000 0.218 39 D C -1.489 174.835 176.300 0.040 0.000 1.245 39 D CA -0.407 53.435 54.000 -0.262 0.000 0.821 39 D CB 1.593 42.288 40.800 -0.176 0.000 1.626 39 D HN -0.017 nan 8.370 nan 0.000 0.487 40 I N 3.879 124.541 120.570 0.153 0.000 2.291 40 I HA 0.135 4.305 4.170 0.001 0.000 0.290 40 I C 1.390 177.585 176.117 0.130 0.000 1.050 40 I CA -0.519 60.818 61.300 0.062 0.000 1.245 40 I CB 1.500 39.427 38.000 -0.121 0.000 1.405 40 I HN 0.259 nan 8.210 nan 0.000 0.478 41 V N 5.164 125.121 119.914 0.072 0.000 2.446 41 V HA 0.019 4.140 4.120 0.001 0.000 0.244 41 V C 0.894 177.091 176.094 0.173 0.000 1.039 41 V CA 1.264 63.631 62.300 0.111 0.000 1.045 41 V CB -0.341 31.512 31.823 0.049 0.000 0.681 41 V HN 0.652 nan 8.190 nan 0.000 0.459 42 K N -0.234 120.215 120.400 0.082 0.000 2.525 42 K HA 0.657 4.977 4.320 0.001 0.000 0.254 42 K C -1.707 174.864 176.600 -0.047 0.000 0.934 42 K CA -0.287 56.056 56.287 0.092 0.000 0.802 42 K CB 2.309 34.843 32.500 0.057 0.000 1.295 42 K HN 0.159 nan 8.250 nan 0.000 0.433 43 A N 3.362 126.188 122.820 0.010 0.000 2.483 43 A HA 0.228 4.548 4.320 0.001 0.000 0.308 43 A C -1.073 176.535 177.584 0.040 0.000 1.291 43 A CA -0.580 51.429 52.037 -0.045 0.000 0.774 43 A CB 0.624 19.579 19.000 -0.076 0.000 1.134 43 A HN 0.630 nan 8.150 nan 0.000 0.471 44 D N 2.756 123.156 120.400 -0.001 0.000 2.365 44 D HA 0.167 4.807 4.640 0.001 0.000 0.237 44 D C 1.289 177.591 176.300 0.003 0.000 1.190 44 D CA 0.545 54.552 54.000 0.011 0.000 0.867 44 D CB 1.028 41.827 40.800 -0.003 0.000 1.050 44 D HN 0.452 nan 8.370 nan 0.000 0.491 45 S N 1.377 117.090 115.700 0.022 0.000 2.527 45 S HA -0.108 4.362 4.470 0.001 0.000 0.222 45 S C 1.629 176.232 174.600 0.005 0.000 0.985 45 S CA 0.463 58.671 58.200 0.013 0.000 0.921 45 S CB -0.073 63.144 63.200 0.027 0.000 0.772 45 S HN 0.351 nan 8.310 nan 0.000 0.529 46 S N 1.287 116.990 115.700 0.006 0.000 2.528 46 S HA 0.035 4.505 4.470 0.001 0.000 0.219 46 S C 1.488 176.086 174.600 -0.004 0.000 0.985 46 S CA 0.613 58.815 58.200 0.003 0.000 0.914 46 S CB -0.481 62.723 63.200 0.007 0.000 0.776 46 S HN 0.737 nan 8.310 nan 0.000 0.526 47 T N -2.246 112.302 114.554 -0.010 0.000 3.058 47 T HA 0.276 4.627 4.350 0.001 0.000 0.278 47 T C 0.033 174.715 174.700 -0.030 0.000 0.974 47 T CA -0.358 61.733 62.100 -0.016 0.000 0.893 47 T CB -0.394 68.465 68.868 -0.015 0.000 1.138 47 T HN 0.170 nan 8.240 nan 0.000 0.529 48 N N 2.285 120.963 118.700 -0.036 0.000 2.705 48 N HA -0.133 4.607 4.740 0.001 0.000 0.255 48 N C -0.883 174.565 175.510 -0.103 0.000 1.008 48 N CA 0.903 53.918 53.050 -0.059 0.000 0.742 48 N CB -1.171 37.287 38.487 -0.047 0.000 0.906 48 N HN 0.761 nan 8.380 nan 0.000 0.541 49 E N -0.497 119.635 120.200 -0.112 0.000 2.222 49 E HA 0.622 4.972 4.350 0.001 0.000 0.267 49 E C -0.538 175.934 176.600 -0.213 0.000 0.884 49 E CA -0.808 55.494 56.400 -0.165 0.000 0.764 49 E CB 2.328 31.976 29.700 -0.086 0.000 1.169 49 E HN -0.053 nan 8.360 nan 0.000 0.413 50 V N 2.612 122.292 119.914 -0.390 0.000 2.680 50 V HA 0.265 4.386 4.120 0.001 0.000 0.309 50 V C -1.143 174.845 176.094 -0.177 0.000 1.052 50 V CA -0.874 61.213 62.300 -0.356 0.000 0.908 50 V CB 2.205 33.729 31.823 -0.498 0.000 1.001 50 V HN 0.635 nan 8.190 nan 0.000 0.431 51 D N 4.434 124.800 120.400 -0.057 0.000 2.381 51 D HA 0.599 5.239 4.640 0.001 0.000 0.235 51 D C -0.583 175.774 176.300 0.095 0.000 1.068 51 D CA -0.022 54.016 54.000 0.063 0.000 0.832 51 D CB 1.436 42.255 40.800 0.032 0.000 1.101 51 D HN 0.270 nan 8.370 nan 0.000 0.515 52 L N 1.355 122.704 121.223 0.210 0.000 2.334 52 L HA 0.654 4.994 4.340 0.001 0.000 0.273 52 L C -0.417 176.547 176.870 0.158 0.000 1.013 52 L CA -1.265 53.700 54.840 0.208 0.000 0.816 52 L CB 1.935 44.182 42.059 0.312 0.000 1.278 52 L HN -0.009 nan 8.230 nan 0.000 0.431 53 V N 2.559 122.529 119.914 0.094 0.000 2.448 53 V HA 0.513 4.633 4.120 0.001 0.000 0.295 53 V C -0.980 175.129 176.094 0.025 0.000 1.025 53 V CA -0.498 61.778 62.300 -0.041 0.000 0.859 53 V CB 1.351 33.130 31.823 -0.073 0.000 0.988 53 V HN 0.676 nan 8.190 nan 0.000 0.431 54 Y N 2.508 122.826 120.300 0.030 0.000 2.655 54 Y HA 0.715 5.266 4.550 0.000 0.000 0.336 54 Y C -1.439 174.551 175.900 0.149 0.000 1.154 54 Y CA -1.953 56.158 58.100 0.019 0.000 1.055 54 Y CB 1.349 39.875 38.460 0.111 0.000 1.295 54 Y HN 0.482 nan 8.280 nan 0.000 0.465 55 Y N 0.992 121.409 120.300 0.194 0.000 2.328 55 Y HA 0.333 4.884 4.550 0.001 0.000 0.337 55 Y C -0.002 175.952 175.900 0.091 0.000 1.008 55 Y CA -0.965 57.168 58.100 0.054 0.000 1.129 55 Y CB 1.688 40.140 38.460 -0.013 0.000 1.185 55 Y HN 0.630 nan 8.280 nan 0.000 0.476 56 E N 4.778 125.060 120.200 0.137 0.000 2.081 56 E HA 0.085 4.435 4.350 0.001 0.000 0.276 56 E C -1.037 175.387 176.600 -0.294 0.000 0.950 56 E CA -0.619 55.648 56.400 -0.223 0.000 0.776 56 E CB 1.045 30.681 29.700 -0.105 0.000 1.094 56 E HN 0.652 nan 8.360 nan 0.000 0.402 57 Q N 4.544 124.143 119.800 -0.335 0.000 2.278 57 Q HA 0.204 4.544 4.340 0.001 0.000 0.257 57 Q C -1.057 174.841 176.000 -0.169 0.000 0.928 57 Q CA -0.444 55.232 55.803 -0.211 0.000 0.932 57 Q CB 1.151 29.804 28.738 -0.142 0.000 1.221 57 Q HN 0.544 nan 8.270 nan 0.000 0.434 58 Q N 3.021 122.798 119.800 -0.039 0.000 2.342 58 Q HA 0.570 4.911 4.340 0.001 0.000 0.267 58 Q C -1.030 175.114 176.000 0.240 0.000 1.038 58 Q CA -0.824 55.074 55.803 0.159 0.000 0.832 58 Q CB 2.460 31.409 28.738 0.353 0.000 1.323 58 Q HN 0.431 nan 8.270 nan 0.000 0.448 59 R N 1.882 122.563 120.500 0.301 0.000 2.651 59 R HA 0.541 4.881 4.340 0.001 0.000 0.278 59 R C -1.902 174.647 176.300 0.415 0.000 1.010 59 R CA -0.421 55.779 56.100 0.167 0.000 0.896 59 R CB 1.898 32.216 30.300 0.030 0.000 1.211 59 R HN 0.833 nan 8.270 nan 0.000 0.456 60 W N 1.407 122.735 121.300 0.046 0.000 3.005 60 W HA 0.544 5.204 4.660 0.000 0.000 0.343 60 W C -1.777 174.764 176.519 0.036 0.000 1.243 60 W CA -0.947 56.433 57.345 0.059 0.000 1.186 60 W CB 0.980 30.518 29.460 0.130 0.000 1.453 60 W HN 0.353 nan 8.180 nan 0.000 0.575 61 K N 2.001 122.524 120.400 0.204 0.000 2.507 61 K HA 0.631 4.951 4.320 0.001 0.000 0.251 61 K C -1.811 174.882 176.600 0.156 0.000 0.943 61 K CA -0.607 55.713 56.287 0.055 0.000 0.794 61 K CB 1.412 33.914 32.500 0.004 0.000 1.188 61 K HN 0.707 nan 8.250 nan 0.000 0.428 62 L N 3.990 125.297 121.223 0.140 0.000 2.341 62 L HA 0.343 4.683 4.340 0.001 0.000 0.278 62 L C 0.974 177.910 176.870 0.110 0.000 1.005 62 L CA -1.035 53.923 54.840 0.196 0.000 0.818 62 L CB 1.599 43.855 42.059 0.328 0.000 1.259 62 L HN 0.689 nan 8.230 nan 0.000 0.418 63 N N 0.872 119.616 118.700 0.073 0.000 2.149 63 N HA -0.163 4.577 4.740 0.001 0.000 0.188 63 N C 1.721 177.279 175.510 0.080 0.000 1.019 63 N CA 1.723 54.800 53.050 0.044 0.000 0.857 63 N CB -0.005 38.487 38.487 0.008 0.000 0.997 63 N HN 0.736 nan 8.380 nan 0.000 0.426 64 S N -0.363 115.406 115.700 0.115 0.000 2.595 64 S HA 0.050 4.520 4.470 0.001 0.000 0.235 64 S C 1.481 176.194 174.600 0.189 0.000 0.974 64 S CA 0.366 58.653 58.200 0.145 0.000 0.942 64 S CB -0.217 63.088 63.200 0.174 0.000 0.766 64 S HN 0.263 nan 8.310 nan 0.000 0.536 65 L N 0.022 121.361 121.223 0.193 0.000 2.808 65 L HA 0.411 4.752 4.340 0.001 0.000 0.246 65 L C 0.534 177.581 176.870 0.294 0.000 1.153 65 L CA -0.185 54.810 54.840 0.258 0.000 0.956 65 L CB -0.035 42.153 42.059 0.215 0.000 1.270 65 L HN 0.281 nan 8.230 nan 0.000 0.528 66 M N 0.671 120.374 119.600 0.171 0.000 2.243 66 M HA 0.139 4.620 4.480 0.001 0.000 0.341 66 M C -0.640 175.827 176.300 0.277 0.000 1.130 66 M CA 0.545 55.896 55.300 0.086 0.000 1.162 66 M CB 0.573 33.195 32.600 0.037 0.000 1.497 66 M HN 0.164 nan 8.290 nan 0.000 0.456 67 W N 1.554 122.901 121.300 0.078 0.000 3.074 67 W HA 0.505 5.166 4.660 0.000 0.000 0.332 67 W C -1.942 174.671 176.519 0.158 0.000 1.253 67 W CA -1.066 56.326 57.345 0.078 0.000 1.180 67 W CB 0.489 29.885 29.460 -0.107 0.000 1.445 67 W HN 0.414 nan 8.180 nan 0.000 0.573 68 D N 2.184 122.841 120.400 0.429 0.000 2.359 68 D HA 0.388 5.028 4.640 0.001 0.000 0.230 68 D C -1.539 175.034 176.300 0.454 0.000 1.118 68 D CA -2.555 51.614 54.000 0.282 0.000 0.844 68 D CB 2.048 42.980 40.800 0.219 0.000 1.059 68 D HN 0.051 nan 8.370 nan 0.000 0.493 69 P HA -0.128 nan 4.420 nan 0.000 0.218 69 P C 0.820 178.260 177.300 0.234 0.000 1.146 69 P CA 0.769 64.055 63.100 0.310 0.000 0.813 69 P CB 0.301 31.992 31.700 -0.014 0.000 0.778 70 N N -0.428 118.359 118.700 0.145 0.000 2.223 70 N HA -0.135 4.605 4.740 0.001 0.000 0.185 70 N C 1.426 176.977 175.510 0.069 0.000 1.016 70 N CA 1.092 54.193 53.050 0.085 0.000 0.863 70 N CB -0.456 38.063 38.487 0.054 0.000 0.983 70 N HN 0.355 nan 8.380 nan 0.000 0.429 71 E N -1.164 119.101 120.200 0.107 0.000 2.435 71 E HA -0.010 4.341 4.350 0.001 0.000 0.195 71 E C -0.147 176.243 176.600 -0.350 0.000 1.029 71 E CA 0.372 56.711 56.400 -0.102 0.000 0.865 71 E CB 0.170 29.805 29.700 -0.108 0.000 0.833 71 E HN 0.427 nan 8.360 nan 0.000 0.510 72 Y N -0.141 120.201 120.300 0.069 0.000 2.617 72 Y HA 0.310 4.860 4.550 0.000 0.000 0.328 72 Y C 0.827 176.716 175.900 -0.020 0.000 0.946 72 Y CA -0.471 57.625 58.100 -0.008 0.000 1.241 72 Y CB 1.134 39.532 38.460 -0.103 0.000 1.226 72 Y HN -0.014 nan 8.280 nan 0.000 0.582 73 G N 1.531 110.352 108.800 0.036 0.000 2.356 73 G HA2 -0.409 3.552 3.960 0.001 0.000 0.296 73 G HA3 -0.409 3.552 3.960 0.001 0.000 0.296 73 G C 0.431 175.341 174.900 0.017 0.000 1.022 73 G CA 0.694 45.779 45.100 -0.026 0.000 0.961 73 G HN 0.703 nan 8.290 nan 0.000 0.510 74 N N -2.377 116.365 118.700 0.071 0.000 2.713 74 N HA -0.204 4.536 4.740 0.001 0.000 0.251 74 N C 0.697 176.273 175.510 0.110 0.000 1.117 74 N CA 1.526 54.619 53.050 0.072 0.000 0.770 74 N CB -1.401 37.102 38.487 0.026 0.000 1.137 74 N HN 0.820 nan 8.380 nan 0.000 0.566 75 I N 0.728 121.402 120.570 0.174 0.000 2.618 75 I HA -0.039 4.131 4.170 0.001 0.000 0.284 75 I C 1.777 178.157 176.117 0.437 0.000 1.146 75 I CA 0.885 62.323 61.300 0.230 0.000 1.425 75 I CB 0.698 38.784 38.000 0.144 0.000 1.383 75 I HN 0.272 nan 8.210 nan 0.000 0.562 76 T N 0.003 114.774 114.554 0.361 0.000 2.971 76 T HA 0.176 4.526 4.350 0.001 0.000 0.252 76 T C -0.087 174.911 174.700 0.497 0.000 1.022 76 T CA -0.216 62.078 62.100 0.323 0.000 0.980 76 T CB 0.150 69.085 68.868 0.111 0.000 1.044 76 T HN 0.700 nan 8.240 nan 0.000 0.501 77 D N 0.814 121.538 120.400 0.540 0.000 2.685 77 D HA 0.403 5.043 4.640 0.001 0.000 0.236 77 D C -1.087 175.447 176.300 0.391 0.000 1.233 77 D CA -0.865 53.393 54.000 0.430 0.000 0.760 77 D CB 0.843 41.742 40.800 0.165 0.000 1.410 77 D HN 0.353 nan 8.370 nan 0.000 0.439 78 F N -1.425 118.627 119.950 0.171 0.000 2.613 78 F HA 0.806 5.333 4.527 0.001 0.000 0.310 78 F C -0.776 175.042 175.800 0.032 0.000 1.085 78 F CA -1.189 56.840 58.000 0.050 0.000 0.945 78 F CB 1.466 40.442 39.000 -0.040 0.000 1.298 78 F HN 0.085 nan 8.300 nan 0.000 0.455 79 R N 1.071 121.663 120.500 0.154 0.000 2.349 79 R HA 0.704 5.044 4.340 0.001 0.000 0.299 79 R C -0.655 175.748 176.300 0.172 0.000 1.027 79 R CA -0.394 55.740 56.100 0.058 0.000 0.958 79 R CB 1.701 32.030 30.300 0.049 0.000 1.047 79 R HN 0.897 nan 8.270 nan 0.000 0.468 80 T N 0.279 114.886 114.554 0.087 0.000 2.883 80 T HA 0.284 4.634 4.350 0.001 0.000 0.301 80 T C -0.846 173.880 174.700 0.044 0.000 1.158 80 T CA -0.598 61.581 62.100 0.132 0.000 1.007 80 T CB 1.319 70.349 68.868 0.270 0.000 1.186 80 T HN 0.516 nan 8.240 nan 0.000 0.499 81 S N 1.823 117.547 115.700 0.041 0.000 2.549 81 S HA 0.346 4.816 4.470 0.001 0.000 0.286 81 S C 1.660 176.234 174.600 -0.043 0.000 1.314 81 S CA 0.202 58.405 58.200 0.004 0.000 1.062 81 S CB 0.315 63.522 63.200 0.013 0.000 0.865 81 S HN 0.893 nan 8.310 nan 0.000 0.498 82 A N 4.598 127.344 122.820 -0.123 0.000 2.070 82 A HA 0.130 4.450 4.320 0.001 0.000 0.220 82 A C 2.225 179.703 177.584 -0.177 0.000 1.159 82 A CA 1.586 53.454 52.037 -0.281 0.000 0.656 82 A CB -1.074 17.568 19.000 -0.596 0.000 0.800 82 A HN 1.288 nan 8.150 nan 0.000 0.453 83 A N -0.496 122.272 122.820 -0.086 0.000 2.167 83 A HA 0.003 4.324 4.320 0.001 0.000 0.214 83 A C 1.277 178.867 177.584 0.010 0.000 1.151 83 A CA 1.254 53.266 52.037 -0.042 0.000 0.735 83 A CB -0.241 18.750 19.000 -0.016 0.000 0.802 83 A HN 0.397 nan 8.150 nan 0.000 0.467 84 D N -0.204 120.217 120.400 0.034 0.000 2.349 84 D HA 0.159 4.799 4.640 0.001 0.000 0.215 84 D C 0.669 177.041 176.300 0.121 0.000 1.016 84 D CA 0.587 54.652 54.000 0.108 0.000 0.870 84 D CB 0.107 40.986 40.800 0.132 0.000 0.917 84 D HN 0.724 nan 8.370 nan 0.000 0.524 85 I N -4.726 115.886 120.570 0.069 0.000 2.969 85 I HA 0.462 4.633 4.170 0.001 0.000 0.307 85 I C -0.796 175.371 176.117 0.084 0.000 1.149 85 I CA -1.550 59.813 61.300 0.106 0.000 1.008 85 I CB 1.800 39.882 38.000 0.136 0.000 1.232 85 I HN -0.248 nan 8.210 nan 0.000 0.435 86 W N 4.226 125.476 121.300 -0.083 0.000 2.193 86 W HA 0.490 5.151 4.660 0.001 0.000 0.338 86 W C -0.301 176.148 176.519 -0.117 0.000 1.310 86 W CA 0.921 58.168 57.345 -0.163 0.000 1.243 86 W CB 0.849 30.078 29.460 -0.386 0.000 1.165 86 W HN 0.784 nan 8.180 nan 0.000 0.566 87 T N 4.653 118.569 114.554 -1.063 0.000 2.903 87 T HA 0.563 4.914 4.350 0.001 0.000 0.299 87 T C -2.657 170.856 174.700 -1.978 0.000 1.093 87 T CA -2.129 59.259 62.100 -1.187 0.000 1.002 87 T CB 1.717 70.247 68.868 -0.563 0.000 1.127 87 T HN 0.318 nan 8.240 nan 0.000 0.488 88 P HA 0.255 nan 4.420 nan 0.000 0.277 88 P C -0.448 176.590 177.300 -0.436 0.000 1.240 88 P CA -0.240 62.255 63.100 -1.009 0.000 0.798 88 P CB 0.592 31.956 31.700 -0.561 0.000 0.979 89 D N 1.924 122.244 120.400 -0.133 0.000 3.134 89 D HA 0.064 4.705 4.640 0.001 0.000 0.248 89 D C 0.145 176.535 176.300 0.150 0.000 1.273 89 D CA -0.313 53.702 54.000 0.025 0.000 0.904 89 D CB -0.572 40.310 40.800 0.136 0.000 1.089 89 D HN 0.086 nan 8.370 nan 0.000 0.478 90 I N 1.627 122.264 120.570 0.112 0.000 2.505 90 I HA 0.092 4.263 4.170 0.001 0.000 0.287 90 I C 0.511 176.783 176.117 0.257 0.000 1.104 90 I CA 0.228 61.647 61.300 0.198 0.000 1.387 90 I CB -0.033 38.054 38.000 0.145 0.000 1.404 90 I HN -0.006 nan 8.210 nan 0.000 0.528 91 T N 4.692 119.443 114.554 0.328 0.000 2.908 91 T HA 0.663 5.014 4.350 0.001 0.000 0.290 91 T C 0.108 174.901 174.700 0.154 0.000 1.034 91 T CA -0.706 61.566 62.100 0.287 0.000 1.010 91 T CB 2.109 71.158 68.868 0.302 0.000 1.068 91 T HN 0.655 nan 8.240 nan 0.000 0.481 92 A N 1.108 123.891 122.820 -0.062 0.000 2.409 92 A HA 0.449 4.769 4.320 0.001 0.000 0.262 92 A C 0.244 177.826 177.584 -0.003 0.000 1.113 92 A CA -0.281 51.435 52.037 -0.534 0.000 0.790 92 A CB -0.160 18.472 19.000 -0.613 0.000 1.046 92 A HN 0.884 nan 8.150 nan 0.000 0.496 93 Y N 1.549 121.768 120.300 -0.135 0.000 2.457 93 Y HA -0.007 4.544 4.550 0.000 0.000 0.292 93 Y C 1.837 177.772 175.900 0.059 0.000 1.125 93 Y CA 0.943 59.087 58.100 0.074 0.000 1.254 93 Y CB -0.157 38.326 38.460 0.038 0.000 1.012 93 Y HN 0.704 nan 8.280 nan 0.000 0.555 94 S N -1.106 114.675 115.700 0.135 0.000 2.751 94 S HA 0.255 4.725 4.470 0.001 0.000 0.247 94 S C 0.217 174.900 174.600 0.139 0.000 1.103 94 S CA -0.560 57.719 58.200 0.133 0.000 1.090 94 S CB -0.446 62.839 63.200 0.141 0.000 0.928 94 S HN 0.157 nan 8.310 nan 0.000 0.502 95 S N 1.252 117.012 115.700 0.100 0.000 2.593 95 S HA 0.405 4.875 4.470 0.001 0.000 0.269 95 S C 0.984 175.636 174.600 0.088 0.000 1.334 95 S CA 0.244 58.513 58.200 0.116 0.000 1.015 95 S CB 0.870 64.111 63.200 0.069 0.000 0.912 95 S HN 0.585 nan 8.310 nan 0.000 0.541 96 T N -1.830 112.772 114.554 0.080 0.000 3.003 96 T HA 0.394 4.745 4.350 0.001 0.000 0.261 96 T C 0.363 175.081 174.700 0.030 0.000 1.003 96 T CA -0.519 61.608 62.100 0.044 0.000 0.917 96 T CB -0.013 68.871 68.868 0.026 0.000 1.084 96 T HN 0.516 nan 8.240 nan 0.000 0.522 97 R N 1.335 121.857 120.500 0.037 0.000 2.740 97 R HA 0.532 4.872 4.340 0.001 0.000 0.273 97 R C -3.287 173.025 176.300 0.020 0.000 0.998 97 R CA -2.144 53.970 56.100 0.023 0.000 0.900 97 R CB 0.803 31.119 30.300 0.027 0.000 1.223 97 R HN 0.048 nan 8.270 nan 0.000 0.466 98 P HA 0.043 nan 4.420 nan 0.000 0.265 98 P C -0.049 177.260 177.300 0.014 0.000 1.193 98 P CA -0.250 62.847 63.100 -0.006 0.000 0.765 98 P CB 0.447 32.137 31.700 -0.016 0.000 0.823 99 V N 4.078 124.008 119.914 0.025 0.000 2.788 99 V HA -0.085 4.036 4.120 0.001 0.000 0.307 99 V C 0.750 176.855 176.094 0.017 0.000 1.069 99 V CA 0.631 62.958 62.300 0.045 0.000 1.173 99 V CB -0.039 31.831 31.823 0.078 0.000 0.925 99 V HN 0.520 nan 8.190 nan 0.000 0.492 100 Q N 2.803 122.604 119.800 0.003 0.000 2.307 100 Q HA 0.482 4.823 4.340 0.001 0.000 0.262 100 Q C -1.017 174.963 176.000 -0.033 0.000 0.961 100 Q CA -0.654 55.141 55.803 -0.013 0.000 0.882 100 Q CB 2.204 30.933 28.738 -0.015 0.000 1.264 100 Q HN 0.578 nan 8.270 nan 0.000 0.446 101 V N 4.800 124.700 119.914 -0.023 0.000 2.461 101 V HA 0.101 4.221 4.120 0.001 0.000 0.275 101 V C 0.817 176.890 176.094 -0.036 0.000 1.047 101 V CA 0.116 62.397 62.300 -0.032 0.000 0.955 101 V CB 0.911 32.733 31.823 -0.002 0.000 0.988 101 V HN 0.794 nan 8.190 nan 0.000 0.471 102 L N 3.564 124.754 121.223 -0.054 0.000 2.556 102 L HA 0.190 4.531 4.340 0.001 0.000 0.226 102 L C 1.068 177.911 176.870 -0.045 0.000 1.089 102 L CA 0.288 55.101 54.840 -0.045 0.000 0.864 102 L CB 0.314 42.347 42.059 -0.044 0.000 1.067 102 L HN 0.773 nan 8.230 nan 0.000 0.477 103 S N -1.360 114.305 115.700 -0.058 0.000 2.689 103 S HA 0.682 5.153 4.470 0.001 0.000 0.306 103 S C -2.638 171.946 174.600 -0.026 0.000 1.104 103 S CA -1.423 56.738 58.200 -0.066 0.000 0.973 103 S CB 1.300 64.421 63.200 -0.132 0.000 1.121 103 S HN -0.217 nan 8.310 nan 0.000 0.523 104 P HA 0.203 nan 4.420 nan 0.000 0.269 104 P C -0.818 176.532 177.300 0.084 0.000 1.215 104 P CA -0.224 62.889 63.100 0.022 0.000 0.780 104 P CB 0.220 31.927 31.700 0.012 0.000 0.898 105 Q N 2.077 121.947 119.800 0.116 0.000 2.810 105 Q HA 0.351 4.691 4.340 0.001 0.000 0.236 105 Q C -0.329 175.750 176.000 0.131 0.000 1.278 105 Q CA 0.242 56.177 55.803 0.219 0.000 1.065 105 Q CB -0.140 28.673 28.738 0.126 0.000 1.364 105 Q HN 0.468 nan 8.270 nan 0.000 0.570 106 I N 0.450 121.134 120.570 0.190 0.000 2.533 106 I HA 0.623 4.793 4.170 0.001 0.000 0.290 106 I C -0.375 175.815 176.117 0.123 0.000 1.056 106 I CA -1.044 60.305 61.300 0.082 0.000 1.057 106 I CB 2.083 40.114 38.000 0.052 0.000 1.240 106 I HN 0.234 nan 8.210 nan 0.000 0.423 107 A N 5.586 128.404 122.820 -0.003 0.000 2.322 107 A HA 0.886 5.207 4.320 0.001 0.000 0.327 107 A C -0.871 176.651 177.584 -0.103 0.000 1.134 107 A CA -0.576 51.446 52.037 -0.024 0.000 0.831 107 A CB 1.665 20.572 19.000 -0.154 0.000 1.288 107 A HN 0.422 nan 8.150 nan 0.000 0.472 108 V N 1.388 121.212 119.914 -0.151 0.000 2.409 108 V HA 0.434 4.554 4.120 0.001 0.000 0.291 108 V C -0.487 175.413 176.094 -0.324 0.000 1.020 108 V CA -0.458 61.716 62.300 -0.210 0.000 0.848 108 V CB 1.318 33.063 31.823 -0.130 0.000 0.990 108 V HN 0.624 nan 8.190 nan 0.000 0.430 109 V N 4.091 123.699 119.914 -0.511 0.000 2.435 109 V HA 0.566 4.687 4.120 0.001 0.000 0.290 109 V C 0.335 176.282 176.094 -0.246 0.000 1.030 109 V CA -0.252 61.746 62.300 -0.503 0.000 0.881 109 V CB 1.933 33.271 31.823 -0.810 0.000 0.983 109 V HN 0.935 nan 8.190 nan 0.000 0.445 110 T N 2.076 116.514 114.554 -0.193 0.000 2.940 110 T HA 0.323 4.673 4.350 0.001 0.000 0.288 110 T C 1.082 175.435 174.700 -0.577 0.000 1.033 110 T CA -0.132 61.840 62.100 -0.214 0.000 1.033 110 T CB 1.273 69.994 68.868 -0.246 0.000 1.079 110 T HN 0.975 nan 8.240 nan 0.000 0.496 111 H N 0.691 119.175 119.070 -0.976 0.000 2.457 111 H HA -0.094 4.462 4.556 0.000 0.000 0.297 111 H C 1.427 176.226 175.328 -0.882 0.000 1.092 111 H CA 1.814 56.794 56.048 -1.780 0.000 1.309 111 H CB -0.176 28.688 29.762 -1.495 0.000 1.382 111 H HN 0.561 nan 8.280 nan 0.000 0.535 112 D N -0.044 119.757 120.400 -0.998 0.000 2.363 112 D HA 0.027 4.667 4.640 0.001 0.000 0.226 112 D C 1.705 177.810 176.300 -0.326 0.000 1.020 112 D CA 0.705 54.361 54.000 -0.575 0.000 0.892 112 D CB -0.484 39.996 40.800 -0.533 0.000 0.900 112 D HN 0.705 nan 8.370 nan 0.000 0.531 113 G N 0.078 108.692 108.800 -0.310 0.000 2.175 113 G HA2 -0.260 3.700 3.960 0.001 0.000 0.244 113 G HA3 -0.260 3.700 3.960 0.001 0.000 0.244 113 G C 0.254 175.061 174.900 -0.156 0.000 0.982 113 G CA 0.272 45.293 45.100 -0.132 0.000 0.641 113 G HN 0.754 nan 8.290 nan 0.000 0.527 114 S N -0.431 115.125 115.700 -0.240 0.000 2.545 114 S HA 0.725 5.196 4.470 0.001 0.000 0.275 114 S C 0.085 174.452 174.600 -0.389 0.000 1.299 114 S CA -0.400 57.630 58.200 -0.283 0.000 1.048 114 S CB 2.740 65.795 63.200 -0.243 0.000 0.938 114 S HN 0.969 nan 8.310 nan 0.000 0.496 115 V N 4.095 123.624 119.914 -0.642 0.000 2.581 115 V HA 0.514 4.634 4.120 0.001 0.000 0.303 115 V C -0.150 175.490 176.094 -0.756 0.000 1.041 115 V CA -0.695 61.124 62.300 -0.801 0.000 0.907 115 V CB 1.652 32.707 31.823 -1.280 0.000 0.994 115 V HN 0.997 nan 8.190 nan 0.000 0.442 116 M N 4.936 124.263 119.600 -0.455 0.000 2.197 116 M HA 0.552 5.033 4.480 0.001 0.000 0.301 116 M C -2.007 174.259 176.300 -0.057 0.000 0.987 116 M CA -0.513 54.636 55.300 -0.250 0.000 0.921 116 M CB 1.698 34.200 32.600 -0.164 0.000 1.569 116 M HN 0.668 nan 8.290 nan 0.000 0.431 117 F N 6.741 126.603 119.950 -0.147 0.000 2.539 117 F HA 0.598 5.126 4.527 0.001 0.000 0.328 117 F C -1.507 174.282 175.800 -0.019 0.000 1.148 117 F CA -1.126 56.855 58.000 -0.032 0.000 0.940 117 F CB 1.003 40.085 39.000 0.137 0.000 1.194 117 F HN 0.452 nan 8.300 nan 0.000 0.438 118 I N 8.416 128.794 120.570 -0.320 0.000 2.750 118 I HA 0.253 4.423 4.170 0.001 0.000 0.279 118 I C -2.483 173.343 176.117 -0.484 0.000 1.206 118 I CA -1.597 59.474 61.300 -0.382 0.000 1.101 118 I CB 0.830 38.696 38.000 -0.224 0.000 1.431 118 I HN 0.313 nan 8.210 nan 0.000 0.551 119 P HA 0.278 nan 4.420 nan 0.000 0.279 119 P C -0.306 176.836 177.300 -0.263 0.000 1.239 119 P CA -0.162 62.663 63.100 -0.458 0.000 0.789 119 P CB 1.526 32.918 31.700 -0.513 0.000 0.933 120 A N 3.673 126.370 122.820 -0.205 0.000 2.331 120 A HA 0.434 4.755 4.320 0.001 0.000 0.283 120 A C -0.021 177.475 177.584 -0.146 0.000 1.142 120 A CA -0.265 51.733 52.037 -0.065 0.000 0.812 120 A CB 0.255 19.253 19.000 -0.004 0.000 1.074 120 A HN 0.587 nan 8.150 nan 0.000 0.497 121 Q N 0.891 120.509 119.800 -0.303 0.000 2.389 121 Q HA 0.471 4.811 4.340 0.001 0.000 0.277 121 Q C -0.931 174.817 176.000 -0.419 0.000 1.082 121 Q CA -0.809 54.770 55.803 -0.375 0.000 0.810 121 Q CB 2.846 31.323 28.738 -0.435 0.000 1.374 121 Q HN 0.759 nan 8.270 nan 0.000 0.422 122 R N 1.869 122.248 120.500 -0.201 0.000 2.295 122 R HA 0.507 4.848 4.340 0.001 0.000 0.324 122 R C -1.601 174.697 176.300 -0.004 0.000 0.968 122 R CA -0.596 55.443 56.100 -0.103 0.000 0.837 122 R CB 0.827 31.100 30.300 -0.044 0.000 1.133 122 R HN 0.565 nan 8.270 nan 0.000 0.450 123 L N 2.751 124.041 121.223 0.113 0.000 2.341 123 L HA 0.439 4.779 4.340 0.001 0.000 0.278 123 L C -1.091 175.939 176.870 0.266 0.000 1.005 123 L CA 0.014 54.990 54.840 0.227 0.000 0.818 123 L CB 2.296 44.593 42.059 0.397 0.000 1.259 123 L HN 0.472 nan 8.230 nan 0.000 0.418 124 S N 5.440 121.265 115.700 0.209 0.000 2.429 124 S HA 0.722 5.192 4.470 0.001 0.000 0.302 124 S C -0.773 173.986 174.600 0.265 0.000 1.115 124 S CA -0.352 57.962 58.200 0.191 0.000 1.095 124 S CB 0.222 63.471 63.200 0.081 0.000 0.987 124 S HN 0.509 nan 8.310 nan 0.000 0.474 125 F N 0.257 120.209 119.950 0.004 0.000 2.629 125 F HA 0.686 5.214 4.527 0.001 0.000 0.316 125 F C -0.715 175.082 175.800 -0.005 0.000 1.081 125 F CA -1.693 56.302 58.000 -0.009 0.000 0.954 125 F CB 1.004 39.984 39.000 -0.033 0.000 1.337 125 F HN 0.235 nan 8.300 nan 0.000 0.474 126 M N 3.194 122.772 119.600 -0.036 0.000 2.307 126 M HA 0.350 4.831 4.480 0.001 0.000 0.346 126 M C -0.715 175.444 176.300 -0.235 0.000 1.552 126 M CA 0.054 55.287 55.300 -0.112 0.000 1.116 126 M CB 0.393 33.002 32.600 0.014 0.000 1.889 126 M HN 0.736 nan 8.290 nan 0.000 0.460 127 c N 3.633 122.050 118.600 -0.304 0.000 2.989 127 c HA 0.359 4.929 4.570 0.001 0.000 0.397 127 c C -1.431 172.580 174.090 -0.133 0.000 1.022 127 c CA -1.003 55.176 56.329 -0.250 0.000 1.232 127 c CB 1.437 43.635 42.510 -0.520 0.000 1.638 127 c HN 0.882 nan 8.230 nan 0.000 0.534 128 D N 6.445 126.811 120.400 -0.057 0.000 2.347 128 D HA 0.439 5.080 4.640 0.001 0.000 0.235 128 D C -1.466 174.816 176.300 -0.030 0.000 1.149 128 D CA -1.770 52.207 54.000 -0.038 0.000 0.850 128 D CB 1.614 42.397 40.800 -0.028 0.000 1.061 128 D HN 0.558 nan 8.370 nan 0.000 0.487 129 P HA 0.089 nan 4.420 nan 0.000 0.253 129 P C -0.200 177.055 177.300 -0.074 0.000 1.459 129 P CA -0.297 62.783 63.100 -0.035 0.000 0.908 129 P CB -0.141 31.586 31.700 0.045 0.000 1.470 130 T N 0.855 115.372 114.554 -0.061 0.000 2.867 130 T HA 0.326 4.676 4.350 0.001 0.000 0.297 130 T C 1.461 176.111 174.700 -0.083 0.000 0.989 130 T CA 1.535 63.603 62.100 -0.053 0.000 1.159 130 T CB -0.087 68.758 68.868 -0.039 0.000 0.928 130 T HN 0.390 nan 8.240 nan 0.000 0.538 131 G N 2.315 111.075 108.800 -0.068 0.000 2.175 131 G HA2 -0.272 3.688 3.960 0.001 0.000 0.244 131 G HA3 -0.272 3.688 3.960 0.001 0.000 0.244 131 G C 1.055 175.891 174.900 -0.106 0.000 0.982 131 G CA 0.172 45.226 45.100 -0.077 0.000 0.641 131 G HN 0.684 nan 8.290 nan 0.000 0.527 132 V N 1.789 121.627 119.914 -0.127 0.000 2.626 132 V HA -0.040 4.081 4.120 0.001 0.000 0.252 132 V C 2.305 178.395 176.094 -0.007 0.000 1.067 132 V CA 2.746 64.969 62.300 -0.129 0.000 1.081 132 V CB -0.186 31.583 31.823 -0.090 0.000 0.686 132 V HN 0.669 nan 8.190 nan 0.000 0.468 133 D N -0.212 120.189 120.400 0.001 0.000 2.349 133 D HA -0.003 4.638 4.640 0.001 0.000 0.224 133 D C 1.098 177.393 176.300 -0.008 0.000 1.029 133 D CA 0.784 54.789 54.000 0.010 0.000 0.879 133 D CB 0.090 40.897 40.800 0.013 0.000 0.906 133 D HN 0.607 nan 8.370 nan 0.000 0.528 134 S N -0.610 115.076 115.700 -0.023 0.000 2.786 134 S HA 0.263 4.734 4.470 0.001 0.000 0.307 134 S C 1.004 175.589 174.600 -0.026 0.000 1.121 134 S CA -0.679 57.506 58.200 -0.025 0.000 0.975 134 S CB 2.601 65.781 63.200 -0.032 0.000 1.220 134 S HN -0.015 nan 8.310 nan 0.000 0.550 135 E N 0.259 120.445 120.200 -0.024 0.000 2.112 135 E HA -0.101 4.249 4.350 0.001 0.000 0.190 135 E C 1.585 178.169 176.600 -0.027 0.000 0.979 135 E CA 1.070 57.458 56.400 -0.020 0.000 0.814 135 E CB -0.130 29.561 29.700 -0.015 0.000 0.762 135 E HN 0.747 nan 8.360 nan 0.000 0.460 136 E N 0.407 120.586 120.200 -0.035 0.000 2.427 136 E HA 0.054 4.404 4.350 0.001 0.000 0.196 136 E C 1.174 177.734 176.600 -0.066 0.000 1.028 136 E CA 0.753 57.129 56.400 -0.041 0.000 0.864 136 E CB -0.167 29.511 29.700 -0.037 0.000 0.813 136 E HN 0.285 nan 8.360 nan 0.000 0.514 137 G N 1.223 109.971 108.800 -0.087 0.000 2.698 137 G HA2 -0.051 3.910 3.960 0.001 0.000 0.233 137 G HA3 -0.051 3.910 3.960 0.001 0.000 0.233 137 G C -0.286 174.476 174.900 -0.230 0.000 1.352 137 G CA 0.049 45.054 45.100 -0.159 0.000 0.879 137 G HN 0.750 nan 8.290 nan 0.000 0.567 138 A N -1.292 121.263 122.820 -0.441 0.000 2.354 138 A HA 0.948 5.268 4.320 0.001 0.000 0.321 138 A C 0.121 177.485 177.584 -0.367 0.000 1.125 138 A CA 0.585 52.360 52.037 -0.436 0.000 0.799 138 A CB 1.772 20.419 19.000 -0.589 0.000 1.293 138 A HN 1.625 nan 8.150 nan 0.000 0.452 139 T N 0.549 115.018 114.554 -0.141 0.000 2.824 139 T HA 0.562 4.912 4.350 0.001 0.000 0.282 139 T C -0.808 173.951 174.700 0.098 0.000 0.993 139 T CA -0.212 61.894 62.100 0.010 0.000 0.967 139 T CB 0.734 69.606 68.868 0.007 0.000 0.960 139 T HN 0.734 nan 8.240 nan 0.000 0.441 140 c N 2.202 120.934 118.600 0.220 0.000 2.889 140 c HA 0.999 5.569 4.570 0.001 0.000 0.307 140 c C -0.065 174.162 174.090 0.229 0.000 1.251 140 c CA -0.673 55.803 56.329 0.244 0.000 1.593 140 c CB 1.280 43.985 42.510 0.326 0.000 2.104 140 c HN 1.087 nan 8.230 nan 0.000 0.476 141 A N 0.878 123.838 122.820 0.233 0.000 2.475 141 A HA 0.894 5.215 4.320 0.001 0.000 0.301 141 A C -1.453 176.199 177.584 0.114 0.000 1.059 141 A CA -0.483 51.628 52.037 0.123 0.000 0.710 141 A CB 1.625 20.666 19.000 0.068 0.000 1.288 141 A HN 1.392 nan 8.150 nan 0.000 0.408 142 V N 1.905 121.759 119.914 -0.099 0.000 2.808 142 V HA 0.555 4.675 4.120 0.001 0.000 0.308 142 V C -1.126 174.800 176.094 -0.279 0.000 1.099 142 V CA -0.748 61.400 62.300 -0.253 0.000 0.920 142 V CB 2.037 33.440 31.823 -0.699 0.000 1.014 142 V HN 0.907 nan 8.190 nan 0.000 0.425 143 K N 5.500 125.729 120.400 -0.285 0.000 2.156 143 K HA 0.583 4.903 4.320 0.001 0.000 0.271 143 K C -1.501 174.696 176.600 -0.672 0.000 0.995 143 K CA -0.165 55.942 56.287 -0.300 0.000 0.890 143 K CB 1.667 34.070 32.500 -0.163 0.000 1.073 143 K HN 0.557 nan 8.250 nan 0.000 0.454 144 F N 0.295 120.000 119.950 -0.407 0.000 2.495 144 F HA 0.589 5.116 4.527 0.000 0.000 0.327 144 F C 0.733 176.299 175.800 -0.390 0.000 1.103 144 F CA -0.309 57.478 58.000 -0.355 0.000 0.949 144 F CB 2.440 41.426 39.000 -0.023 0.000 1.142 144 F HN 0.657 nan 8.300 nan 0.000 0.457 145 G N 0.422 109.108 108.800 -0.190 0.000 2.495 145 G HA2 0.373 4.333 3.960 0.001 0.000 0.294 145 G HA3 0.373 4.333 3.960 0.001 0.000 0.294 145 G C -1.565 173.549 174.900 0.356 0.000 1.397 145 G CA -0.886 44.275 45.100 0.101 0.000 0.790 145 G HN 0.606 nan 8.290 nan 0.000 0.486 146 S N -0.724 115.195 115.700 0.365 0.000 2.568 146 S HA 0.123 4.594 4.470 0.001 0.000 0.282 146 S C 0.919 175.793 174.600 0.456 0.000 1.338 146 S CA 0.007 58.445 58.200 0.397 0.000 1.045 146 S CB 0.341 63.776 63.200 0.390 0.000 0.873 146 S HN 0.578 nan 8.310 nan 0.000 0.516 147 W N 3.777 125.203 121.300 0.210 0.000 2.523 147 W HA 0.050 4.710 4.660 0.000 0.000 0.278 147 W C 1.172 177.705 176.519 0.023 0.000 1.236 147 W CA 1.271 58.679 57.345 0.104 0.000 1.306 147 W CB 0.127 29.622 29.460 0.059 0.000 1.101 147 W HN 0.707 nan 8.180 nan 0.000 0.577 148 V N -3.567 116.400 119.914 0.088 0.000 3.451 148 V HA 0.273 4.393 4.120 0.001 0.000 0.288 148 V C -0.650 175.374 176.094 -0.117 0.000 1.502 148 V CA -0.218 62.026 62.300 -0.094 0.000 1.026 148 V CB -0.857 30.877 31.823 -0.148 0.000 0.840 148 V HN -0.084 nan 8.190 nan 0.000 0.437 149 Y N 2.734 123.127 120.300 0.156 0.000 2.330 149 Y HA 0.719 5.270 4.550 0.000 0.000 0.336 149 Y C 1.102 177.021 175.900 0.031 0.000 1.036 149 Y CA -0.268 57.898 58.100 0.111 0.000 1.125 149 Y CB 1.695 40.234 38.460 0.132 0.000 1.194 149 Y HN 0.321 nan 8.280 nan 0.000 0.469 150 S N 0.813 116.511 115.700 -0.004 0.000 2.661 150 S HA 0.316 4.786 4.470 0.001 0.000 0.265 150 S C 1.518 175.927 174.600 -0.319 0.000 1.225 150 S CA -0.221 57.601 58.200 -0.631 0.000 0.986 150 S CB 0.975 63.650 63.200 -0.874 0.000 1.008 150 S HN 0.899 nan 8.310 nan 0.000 0.565 151 G N -0.218 108.293 108.800 -0.483 0.000 2.470 151 G HA2 -0.071 3.889 3.960 0.001 0.000 0.220 151 G HA3 -0.071 3.889 3.960 0.001 0.000 0.220 151 G C 0.800 175.658 174.900 -0.069 0.000 1.121 151 G CA 0.287 45.241 45.100 -0.243 0.000 0.766 151 G HN 0.604 nan 8.290 nan 0.000 0.553 152 F N 0.792 120.663 119.950 -0.131 0.000 2.451 152 F HA 0.157 4.684 4.527 0.001 0.000 0.299 152 F C 2.373 178.139 175.800 -0.056 0.000 1.101 152 F CA 0.622 58.576 58.000 -0.076 0.000 1.436 152 F CB 0.029 38.988 39.000 -0.068 0.000 1.074 152 F HN 0.232 nan 8.300 nan 0.000 0.553 153 E N -0.751 119.528 120.200 0.131 0.000 2.207 153 E HA 0.261 4.611 4.350 0.001 0.000 0.197 153 E C 0.231 176.793 176.600 -0.064 0.000 0.914 153 E CA 0.408 56.828 56.400 0.034 0.000 0.914 153 E CB 0.619 30.389 29.700 0.118 0.000 0.893 153 E HN 0.045 nan 8.360 nan 0.000 0.479 154 I N 1.773 122.327 120.570 -0.026 0.000 2.382 154 I HA 0.266 4.437 4.170 0.001 0.000 0.286 154 I C -0.941 175.193 176.117 0.028 0.000 1.002 154 I CA -0.881 60.410 61.300 -0.015 0.000 1.135 154 I CB 1.562 39.572 38.000 0.017 0.000 1.288 154 I HN -0.009 nan 8.210 nan 0.000 0.448 155 D N 6.832 127.252 120.400 0.033 0.000 2.175 155 D HA 0.555 5.196 4.640 0.001 0.000 0.248 155 D C -0.801 175.534 176.300 0.057 0.000 1.047 155 D CA -0.133 53.891 54.000 0.040 0.000 0.883 155 D CB 1.455 42.279 40.800 0.040 0.000 1.180 155 D HN 0.296 nan 8.370 nan 0.000 0.438 156 L N 2.664 123.923 121.223 0.060 0.000 2.334 156 L HA 0.570 4.910 4.340 0.001 0.000 0.272 156 L C 0.236 177.138 176.870 0.055 0.000 1.020 156 L CA -0.818 54.062 54.840 0.066 0.000 0.812 156 L CB 1.441 43.546 42.059 0.076 0.000 1.264 156 L HN 0.453 nan 8.230 nan 0.000 0.439 157 K N -0.055 120.376 120.400 0.051 0.000 2.556 157 K HA 0.662 4.983 4.320 0.001 0.000 0.274 157 K C -1.301 175.318 176.600 0.030 0.000 0.966 157 K CA -0.752 55.559 56.287 0.040 0.000 0.865 157 K CB 2.188 34.711 32.500 0.037 0.000 1.444 157 K HN 0.580 nan 8.250 nan 0.000 0.433 158 T N -1.597 112.973 114.554 0.026 0.000 2.932 158 T HA 0.303 4.653 4.350 0.001 0.000 0.289 158 T C 0.025 174.733 174.700 0.012 0.000 1.039 158 T CA -0.739 61.370 62.100 0.016 0.000 1.024 158 T CB 1.497 70.380 68.868 0.026 0.000 1.090 158 T HN 0.524 nan 8.240 nan 0.000 0.496 159 D N 0.321 120.724 120.400 0.004 0.000 2.289 159 D HA 0.116 4.756 4.640 0.001 0.000 0.207 159 D C 0.754 177.059 176.300 0.008 0.000 0.966 159 D CA 1.041 55.043 54.000 0.004 0.000 0.868 159 D CB 0.533 41.331 40.800 -0.003 0.000 0.943 159 D HN 0.681 nan 8.370 nan 0.000 0.514 160 T N -1.026 113.535 114.554 0.011 0.000 2.802 160 T HA 0.121 4.471 4.350 0.001 0.000 0.311 160 T C -0.858 173.854 174.700 0.020 0.000 1.405 160 T CA -0.636 61.472 62.100 0.014 0.000 1.016 160 T CB 1.631 70.507 68.868 0.012 0.000 1.352 160 T HN -0.400 nan 8.240 nan 0.000 0.498 161 D N 0.985 121.396 120.400 0.018 0.000 2.347 161 D HA 0.092 4.733 4.640 0.001 0.000 0.213 161 D C 0.372 176.683 176.300 0.018 0.000 0.985 161 D CA 0.750 54.762 54.000 0.019 0.000 0.879 161 D CB 0.338 41.147 40.800 0.015 0.000 0.919 161 D HN 0.348 nan 8.370 nan 0.000 0.526 162 Q N 0.904 120.714 119.800 0.017 0.000 2.322 162 Q HA 0.217 4.558 4.340 0.001 0.000 0.256 162 Q C -0.200 175.814 176.000 0.024 0.000 0.960 162 Q CA -0.389 55.422 55.803 0.014 0.000 0.934 162 Q CB 2.003 30.747 28.738 0.011 0.000 1.200 162 Q HN -0.060 nan 8.270 nan 0.000 0.435 163 V N 2.949 122.876 119.914 0.021 0.000 2.585 163 V HA -0.097 4.024 4.120 0.001 0.000 0.296 163 V C 0.570 176.683 176.094 0.032 0.000 1.035 163 V CA -0.068 62.254 62.300 0.037 0.000 1.084 163 V CB 0.592 32.419 31.823 0.006 0.000 0.953 163 V HN 0.625 nan 8.190 nan 0.000 0.483 164 D N 4.769 125.198 120.400 0.048 0.000 2.349 164 D HA 0.087 4.728 4.640 0.001 0.000 0.266 164 D C 0.568 176.897 176.300 0.047 0.000 1.293 164 D CA 0.300 54.325 54.000 0.042 0.000 0.926 164 D CB 0.562 41.389 40.800 0.044 0.000 1.090 164 D HN 0.478 nan 8.370 nan 0.000 0.502 165 L N 2.807 124.054 121.223 0.040 0.000 2.667 165 L HA 0.045 4.385 4.340 0.001 0.000 0.232 165 L C 2.004 178.925 176.870 0.085 0.000 1.138 165 L CA -0.050 54.825 54.840 0.058 0.000 0.921 165 L CB -0.030 42.028 42.059 -0.001 0.000 1.180 165 L HN 0.347 nan 8.230 nan 0.000 0.487 166 S N -2.270 113.468 115.700 0.063 0.000 2.515 166 S HA -0.038 4.432 4.470 0.001 0.000 0.231 166 S C 1.521 176.163 174.600 0.070 0.000 0.987 166 S CA 0.648 58.885 58.200 0.061 0.000 0.936 166 S CB 0.015 63.242 63.200 0.045 0.000 0.766 166 S HN 0.271 nan 8.310 nan 0.000 0.528 167 S N -0.063 115.678 115.700 0.069 0.000 2.578 167 S HA 0.326 4.796 4.470 0.001 0.000 0.231 167 S C -0.258 174.379 174.600 0.062 0.000 0.994 167 S CA -0.725 57.499 58.200 0.039 0.000 0.956 167 S CB -0.183 62.993 63.200 -0.039 0.000 0.870 167 S HN 0.636 nan 8.310 nan 0.000 0.494 168 Y N 2.736 123.042 120.300 0.009 0.000 2.526 168 Y HA 0.115 4.665 4.550 0.000 0.000 0.330 168 Y C 0.119 176.080 175.900 0.103 0.000 1.156 168 Y CA -0.736 57.389 58.100 0.043 0.000 1.419 168 Y CB 0.118 38.600 38.460 0.036 0.000 1.250 168 Y HN 0.273 nan 8.280 nan 0.000 0.540 169 Y N 6.616 126.594 120.300 -0.535 0.000 2.770 169 Y HA 0.118 4.669 4.550 0.001 0.000 0.342 169 Y C 1.087 176.923 175.900 -0.106 0.000 1.221 169 Y CA -0.356 57.560 58.100 -0.306 0.000 1.560 169 Y CB 0.235 38.477 38.460 -0.364 0.000 1.213 169 Y HN 0.820 nan 8.280 nan 0.000 0.525 170 A N 3.764 126.471 122.820 -0.188 0.000 1.948 170 A HA -0.185 4.135 4.320 0.001 0.000 0.220 170 A C 1.841 179.177 177.584 -0.414 0.000 1.177 170 A CA 2.115 54.033 52.037 -0.199 0.000 0.636 170 A CB -0.541 18.395 19.000 -0.106 0.000 0.815 170 A HN 0.656 nan 8.150 nan 0.000 0.449 171 S N -0.384 114.700 115.700 -1.026 0.000 2.561 171 S HA 0.270 4.740 4.470 0.001 0.000 0.245 171 S C 0.478 174.646 174.600 -0.720 0.000 1.001 171 S CA 0.149 57.879 58.200 -0.783 0.000 1.002 171 S CB -0.080 62.776 63.200 -0.574 0.000 0.805 171 S HN 0.569 nan 8.310 nan 0.000 0.458 172 S N 1.664 117.034 115.700 -0.550 0.000 2.576 172 S HA 0.120 4.590 4.470 0.001 0.000 0.272 172 S C 1.407 176.014 174.600 0.013 0.000 1.352 172 S CA -0.236 57.956 58.200 -0.014 0.000 1.021 172 S CB 0.450 63.718 63.200 0.114 0.000 0.887 172 S HN 0.194 nan 8.310 nan 0.000 0.542 173 K N 1.533 121.953 120.400 0.032 0.000 2.283 173 K HA -0.005 4.315 4.320 0.001 0.000 0.202 173 K C -0.378 175.981 176.600 -0.400 0.000 1.048 173 K CA 1.153 57.309 56.287 -0.219 0.000 0.948 173 K CB -0.280 32.011 32.500 -0.349 0.000 0.742 173 K HN 0.662 nan 8.250 nan 0.000 0.458 174 Y N 0.853 121.262 120.300 0.181 0.000 2.425 174 Y HA 0.196 4.746 4.550 0.001 0.000 0.344 174 Y C 0.184 176.246 175.900 0.270 0.000 0.969 174 Y CA -1.412 56.831 58.100 0.238 0.000 1.052 174 Y CB 1.518 40.163 38.460 0.307 0.000 1.215 174 Y HN -0.031 nan 8.280 nan 0.000 0.451 175 E N 2.559 122.948 120.200 0.315 0.000 2.214 175 E HA 0.526 4.876 4.350 0.001 0.000 0.274 175 E C -1.121 175.513 176.600 0.057 0.000 0.977 175 E CA -0.844 55.653 56.400 0.161 0.000 0.827 175 E CB 1.568 31.322 29.700 0.090 0.000 1.130 175 E HN 0.373 nan 8.360 nan 0.000 0.394 176 I N 3.784 124.234 120.570 -0.200 0.000 2.371 176 I HA 0.047 4.217 4.170 0.001 0.000 0.290 176 I C 1.035 177.105 176.117 -0.078 0.000 1.028 176 I CA -0.321 60.866 61.300 -0.188 0.000 1.345 176 I CB 0.739 38.477 38.000 -0.436 0.000 1.407 176 I HN 0.796 nan 8.210 nan 0.000 0.501 177 L N 4.247 125.466 121.223 -0.006 0.000 2.253 177 L HA 0.071 4.411 4.340 0.001 0.000 0.205 177 L C 0.762 177.623 176.870 -0.015 0.000 1.078 177 L CA 0.589 55.425 54.840 -0.006 0.000 0.805 177 L CB -0.081 41.982 42.059 0.007 0.000 0.963 177 L HN 0.805 nan 8.230 nan 0.000 0.459 178 S N -1.021 114.674 115.700 -0.009 0.000 2.552 178 S HA 0.764 5.234 4.470 0.001 0.000 0.272 178 S C -1.202 173.390 174.600 -0.014 0.000 1.150 178 S CA -0.346 57.845 58.200 -0.015 0.000 0.849 178 S CB 2.303 65.501 63.200 -0.005 0.000 1.113 178 S HN 0.082 nan 8.310 nan 0.000 0.458 179 A N 1.731 124.536 122.820 -0.025 0.000 2.442 179 A HA 0.820 5.141 4.320 0.001 0.000 0.284 179 A C -0.167 177.401 177.584 -0.026 0.000 1.058 179 A CA -0.193 51.824 52.037 -0.032 0.000 0.738 179 A CB 1.072 20.040 19.000 -0.054 0.000 1.242 179 A HN 1.825 nan 8.150 nan 0.000 0.421 180 T N 0.011 114.548 114.554 -0.028 0.000 2.924 180 T HA 0.759 5.110 4.350 0.001 0.000 0.291 180 T C -0.720 173.963 174.700 -0.029 0.000 1.045 180 T CA -0.635 61.455 62.100 -0.016 0.000 1.015 180 T CB 1.579 70.444 68.868 -0.005 0.000 1.103 180 T HN 0.874 nan 8.240 nan 0.000 0.496 181 Q N 0.964 120.765 119.800 0.002 0.000 2.290 181 Q HA 0.601 4.941 4.340 0.001 0.000 0.269 181 Q C -1.425 174.596 176.000 0.035 0.000 1.016 181 Q CA -0.946 54.870 55.803 0.022 0.000 0.754 181 Q CB 1.697 30.495 28.738 0.100 0.000 1.247 181 Q HN 0.682 nan 8.270 nan 0.000 0.451 182 T N 1.249 115.821 114.554 0.031 0.000 2.861 182 T HA 0.443 4.793 4.350 0.001 0.000 0.287 182 T C -0.608 174.117 174.700 0.042 0.000 1.003 182 T CA -0.840 61.279 62.100 0.032 0.000 0.977 182 T CB 1.894 70.775 68.868 0.023 0.000 0.996 182 T HN 0.559 nan 8.240 nan 0.000 0.448 183 R N 2.026 122.552 120.500 0.042 0.000 2.438 183 R HA 0.312 4.652 4.340 0.001 0.000 0.287 183 R C -0.628 175.699 176.300 0.044 0.000 1.077 183 R CA -0.164 55.964 56.100 0.047 0.000 1.034 183 R CB 0.520 30.846 30.300 0.043 0.000 0.993 183 R HN 0.655 nan 8.270 nan 0.000 0.459 184 Q N 2.466 122.297 119.800 0.052 0.000 2.356 184 Q HA 0.368 4.708 4.340 0.001 0.000 0.270 184 Q C -1.400 174.631 176.000 0.052 0.000 1.058 184 Q CA -0.972 54.861 55.803 0.050 0.000 0.802 184 Q CB 3.097 31.868 28.738 0.055 0.000 1.303 184 Q HN 0.365 nan 8.270 nan 0.000 0.444 185 V N 3.401 123.338 119.914 0.038 0.000 2.328 185 V HA 0.264 4.385 4.120 0.001 0.000 0.278 185 V C -0.456 175.645 176.094 0.011 0.000 1.021 185 V CA -0.692 61.615 62.300 0.012 0.000 0.838 185 V CB 1.216 33.046 31.823 0.011 0.000 0.999 185 V HN 0.642 nan 8.190 nan 0.000 0.447 186 Q N 3.886 123.681 119.800 -0.009 0.000 2.274 186 Q HA 0.575 4.915 4.340 0.001 0.000 0.260 186 Q C -0.859 175.049 176.000 -0.154 0.000 0.974 186 Q CA -0.497 55.274 55.803 -0.053 0.000 0.876 186 Q CB 2.552 31.290 28.738 -0.001 0.000 1.297 186 Q HN 0.696 nan 8.270 nan 0.000 0.446 187 H N 1.188 120.144 119.070 -0.190 0.000 2.622 187 H HA 0.449 5.005 4.556 0.001 0.000 0.363 187 H C -0.955 174.126 175.328 -0.412 0.000 1.151 187 H CA -0.400 55.585 56.048 -0.104 0.000 1.184 187 H CB 1.490 31.221 29.762 -0.053 0.000 1.643 187 H HN 0.504 nan 8.280 nan 0.000 0.531 188 Y N -0.188 120.172 120.300 0.100 0.000 2.485 188 Y HA 0.046 4.596 4.550 0.001 0.000 0.345 188 Y C 1.455 177.371 175.900 0.027 0.000 0.998 188 Y CA -0.773 57.327 58.100 -0.001 0.000 1.059 188 Y CB 1.819 40.201 38.460 -0.129 0.000 1.234 188 Y HN 0.588 nan 8.280 nan 0.000 0.461 189 S N -1.499 114.276 115.700 0.124 0.000 2.547 189 S HA -0.143 4.327 4.470 0.001 0.000 0.235 189 S C 1.423 176.068 174.600 0.075 0.000 0.980 189 S CA 0.770 59.014 58.200 0.073 0.000 0.941 189 S CB -1.017 62.204 63.200 0.035 0.000 0.763 189 S HN 0.843 nan 8.310 nan 0.000 0.532 190 C N -0.386 118.967 119.300 0.088 0.000 2.539 190 C HA 0.542 5.003 4.460 0.001 0.000 0.268 190 C C 0.741 175.779 174.990 0.080 0.000 1.395 190 C CA -1.411 57.643 59.018 0.059 0.000 1.757 190 C CB -2.009 25.746 27.740 0.025 0.000 1.851 190 C HN 0.580 nan 8.230 nan 0.000 0.545 191 C N 1.117 120.492 119.300 0.126 0.000 2.752 191 C HA 0.427 4.887 4.460 0.001 0.000 0.360 191 C C -1.226 173.881 174.990 0.195 0.000 1.081 191 C CA -0.548 58.568 59.018 0.162 0.000 1.272 191 C CB 1.763 29.627 27.740 0.206 0.000 1.754 191 C HN 0.248 nan 8.230 nan 0.000 0.483 192 P HA -0.064 nan 4.420 nan 0.000 0.217 192 P C 0.088 177.484 177.300 0.161 0.000 1.154 192 P CA 1.273 64.480 63.100 0.179 0.000 0.841 192 P CB 0.206 32.014 31.700 0.181 0.000 0.788 193 E N 2.760 122.986 120.200 0.044 0.000 2.442 193 E HA 0.109 4.459 4.350 0.001 0.000 0.262 193 E C -2.048 174.301 176.600 -0.418 0.000 1.004 193 E CA -1.935 54.212 56.400 -0.422 0.000 0.928 193 E CB -1.284 28.124 29.700 -0.487 0.000 0.937 193 E HN 0.343 nan 8.360 nan 0.000 0.446 194 P HA 0.021 nan 4.420 nan 0.000 0.271 194 P C -1.098 175.857 177.300 -0.575 0.000 1.218 194 P CA 0.102 62.776 63.100 -0.711 0.000 0.780 194 P CB 0.330 31.693 31.700 -0.563 0.000 0.901 195 Y N 1.185 121.335 120.300 -0.249 0.000 2.487 195 Y HA 0.541 5.092 4.550 0.001 0.000 0.337 195 Y C 0.712 176.600 175.900 -0.021 0.000 1.076 195 Y CA -0.770 57.295 58.100 -0.059 0.000 1.115 195 Y CB 1.723 40.229 38.460 0.076 0.000 1.235 195 Y HN 0.156 nan 8.280 nan 0.000 0.468 196 I N 2.051 122.717 120.570 0.161 0.000 2.569 196 I HA 0.356 4.526 4.170 0.001 0.000 0.296 196 I C -1.293 174.930 176.117 0.178 0.000 1.028 196 I CA -0.494 60.880 61.300 0.122 0.000 1.082 196 I CB 1.987 40.021 38.000 0.057 0.000 1.264 196 I HN 0.701 nan 8.210 nan 0.000 0.429 197 D N 4.025 124.507 120.400 0.137 0.000 2.570 197 D HA 0.587 5.227 4.640 0.001 0.000 0.244 197 D C -1.483 174.863 176.300 0.077 0.000 1.178 197 D CA -0.621 53.436 54.000 0.094 0.000 0.881 197 D CB 1.915 42.752 40.800 0.061 0.000 1.453 197 D HN 0.123 nan 8.370 nan 0.000 0.447 198 V N 1.299 121.265 119.914 0.087 0.000 2.370 198 V HA 0.427 4.547 4.120 0.001 0.000 0.283 198 V C -0.456 175.700 176.094 0.103 0.000 1.023 198 V CA -0.830 61.537 62.300 0.111 0.000 0.857 198 V CB 1.080 32.999 31.823 0.160 0.000 0.985 198 V HN 0.634 nan 8.190 nan 0.000 0.443 199 N N 4.272 123.004 118.700 0.053 0.000 2.462 199 N HA 0.308 5.048 4.740 0.001 0.000 0.242 199 N C -0.891 174.604 175.510 -0.025 0.000 1.010 199 N CA -0.407 52.652 53.050 0.015 0.000 0.939 199 N CB 1.097 39.593 38.487 0.015 0.000 1.127 199 N HN 0.584 nan 8.380 nan 0.000 0.509 200 L N 5.110 126.282 121.223 -0.086 0.000 2.278 200 L HA 0.466 4.806 4.340 0.001 0.000 0.287 200 L C -1.176 175.613 176.870 -0.136 0.000 1.072 200 L CA -0.320 54.392 54.840 -0.213 0.000 0.819 200 L CB 0.742 42.507 42.059 -0.491 0.000 1.176 200 L HN 0.267 nan 8.230 nan 0.000 0.435 201 V N 6.197 126.062 119.914 -0.082 0.000 2.407 201 V HA 0.501 4.621 4.120 0.001 0.000 0.291 201 V C -0.401 175.695 176.094 0.003 0.000 1.018 201 V CA -0.681 61.610 62.300 -0.015 0.000 0.842 201 V CB 1.709 33.535 31.823 0.005 0.000 0.996 201 V HN 0.491 nan 8.190 nan 0.000 0.426 202 V N 4.779 124.730 119.914 0.063 0.000 2.448 202 V HA 0.480 4.601 4.120 0.001 0.000 0.295 202 V C -0.038 176.188 176.094 0.219 0.000 1.025 202 V CA -0.911 61.452 62.300 0.105 0.000 0.859 202 V CB 1.893 33.766 31.823 0.084 0.000 0.988 202 V HN 0.765 nan 8.190 nan 0.000 0.431 203 K N 4.943 125.441 120.400 0.164 0.000 2.265 203 K HA 0.672 4.993 4.320 0.001 0.000 0.267 203 K C -1.082 175.648 176.600 0.218 0.000 0.994 203 K CA -0.285 56.089 56.287 0.146 0.000 0.860 203 K CB 1.327 33.853 32.500 0.044 0.000 1.099 203 K HN 0.668 nan 8.250 nan 0.000 0.448 204 F N 0.740 120.688 119.950 -0.003 0.000 2.629 204 F HA 0.689 5.216 4.527 0.001 0.000 0.316 204 F C -0.786 175.054 175.800 0.067 0.000 1.081 204 F CA -1.341 56.672 58.000 0.022 0.000 0.954 204 F CB 1.306 40.322 39.000 0.027 0.000 1.337 204 F HN 0.430 nan 8.300 nan 0.000 0.474 205 R N -0.203 120.417 120.500 0.200 0.000 2.752 205 R HA 0.477 4.817 4.340 0.001 0.000 0.271 205 R C -1.715 174.756 176.300 0.285 0.000 1.026 205 R CA -1.084 55.092 56.100 0.126 0.000 0.901 205 R CB 1.554 31.870 30.300 0.027 0.000 1.243 205 R HN 0.747 nan 8.270 nan 0.000 0.463 206 E N 1.317 121.625 120.200 0.179 0.000 2.392 206 E HA 0.037 4.388 4.350 0.001 0.000 0.264 206 E C -0.444 176.158 176.600 0.004 0.000 1.024 206 E CA -0.347 56.073 56.400 0.033 0.000 0.903 206 E CB 0.798 30.484 29.700 -0.022 0.000 0.963 206 E HN 0.290 nan 8.360 nan 0.000 0.432 207 R N 2.179 122.647 120.500 -0.054 0.000 2.537 207 R HA -0.005 4.335 4.340 0.001 0.000 0.281 207 R C -0.396 175.889 176.300 -0.026 0.000 0.988 207 R CA 0.946 57.029 56.100 -0.029 0.000 1.077 207 R CB 0.338 30.603 30.300 -0.057 0.000 0.932 207 R HN 0.407 nan 8.270 nan 0.000 0.409 208 R N 0.000 120.493 120.500 -0.012 0.000 2.786 208 R HA 0.000 4.340 4.340 0.001 0.000 0.208 208 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 208 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535